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 2d52_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGMSSLSNS LPLMEDVQGI RKAQKADGTA TVMAIGTAHP PHIFPQDTYA DATA SEQUENCE DVYFRATNSE HKVELKKKFD HICKKTMIGK RYFNYDEEFL KKYPNITSYD DATA SEQUENCE EPSLNDRQDI CVPGVPALGT EAAVKAIEEW GRPKSEITHL VFCTSCGVDM DATA SEQUENCE PSADFQCAKL LGLHANVNKY CIYMQGXYAG GTVMRYAKDL AENNRGARVL DATA SEQUENCE VVCAELTIMG LRAPNETHLD NAIGISLFGD GAAALIIGSD PIIGVEKPMF DATA SEQUENCE EIVCTKQTVI PNTEDVIHLH LRETGMMFYL SKGSPMTISN NVEACLIDVF DATA SEQUENCE KSVGITPPED WNSLFWIPHP GGRAILDQVE AKLKLRPEKF RAARTVLWDY DATA SEQUENCE GNMVSASVGY ILDEMRRKSA AKGLETYGEG LEWGVLLGFG PGITVETILL DATA SEQUENCE HSLPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 2 P HA 0.109 nan 4.420 nan 0.000 0.218 2 P C 1.375 178.683 177.300 0.014 0.000 1.149 2 P CA 1.797 64.909 63.100 0.020 0.000 0.817 2 P CB 0.200 31.917 31.700 0.029 0.000 0.785 3 G N -0.729 108.078 108.800 0.012 0.000 2.272 3 G HA2 -0.290 3.674 3.960 0.007 0.000 0.280 3 G HA3 -0.290 3.674 3.960 0.007 0.000 0.280 3 G C 0.886 175.791 174.900 0.008 0.000 1.067 3 G CA 0.271 45.376 45.100 0.008 0.000 0.902 3 G HN 0.052 nan 8.290 nan 0.000 0.500 4 M N 0.667 120.273 119.600 0.010 0.000 2.149 4 M HA -0.099 4.385 4.480 0.007 0.000 0.261 4 M C 2.591 178.895 176.300 0.007 0.000 1.064 4 M CA 2.327 57.633 55.300 0.011 0.000 1.102 4 M CB -0.914 31.694 32.600 0.013 0.000 1.369 4 M HN 0.913 nan 8.290 nan 0.000 0.408 5 S N -1.771 113.931 115.700 0.004 0.000 2.556 5 S HA 0.160 4.634 4.470 0.007 0.000 0.216 5 S C 0.716 175.318 174.600 0.002 0.000 0.970 5 S CA -0.565 57.636 58.200 0.002 0.000 0.912 5 S CB -0.026 63.174 63.200 -0.000 0.000 0.790 5 S HN 0.187 nan 8.310 nan 0.000 0.504 6 S N 1.939 117.641 115.700 0.003 0.000 2.592 6 S HA 0.332 4.806 4.470 0.007 0.000 0.271 6 S C 0.960 175.561 174.600 0.003 0.000 1.326 6 S CA -0.608 57.594 58.200 0.002 0.000 1.024 6 S CB 1.150 64.352 63.200 0.003 0.000 0.921 6 S HN 0.367 nan 8.310 nan 0.000 0.527 7 L N 3.444 124.668 121.223 0.002 0.000 2.083 7 L HA -0.108 4.236 4.340 0.007 0.000 0.209 7 L C 2.344 179.216 176.870 0.003 0.000 1.083 7 L CA 2.133 56.975 54.840 0.002 0.000 0.752 7 L CB -0.989 41.071 42.059 0.002 0.000 0.899 7 L HN 0.827 nan 8.230 nan 0.000 0.433 8 S N -1.207 114.495 115.700 0.003 0.000 2.447 8 S HA -0.069 4.405 4.470 0.007 0.000 0.233 8 S C 1.445 176.047 174.600 0.004 0.000 1.006 8 S CA 1.087 59.289 58.200 0.003 0.000 0.957 8 S CB -0.573 62.629 63.200 0.003 0.000 0.773 8 S HN 0.577 nan 8.310 nan 0.000 0.507 9 N N 1.810 120.512 118.700 0.005 0.000 2.203 9 N HA 0.163 4.907 4.740 0.007 0.000 0.207 9 N C -0.045 175.469 175.510 0.006 0.000 1.130 9 N CA 0.368 53.422 53.050 0.006 0.000 0.861 9 N CB 0.732 39.223 38.487 0.007 0.000 1.005 9 N HN 0.620 nan 8.380 nan 0.000 0.507 10 S N 0.353 116.056 115.700 0.005 0.000 2.585 10 S HA 0.306 4.780 4.470 0.007 0.000 0.273 10 S C 0.503 175.106 174.600 0.006 0.000 1.339 10 S CA -0.595 57.608 58.200 0.005 0.000 1.028 10 S CB 0.974 64.177 63.200 0.004 0.000 0.906 10 S HN 0.112 nan 8.310 nan 0.000 0.528 11 L N 2.994 124.221 121.223 0.006 0.000 2.439 11 L HA 0.339 4.683 4.340 0.007 0.000 0.269 11 L C -1.546 175.328 176.870 0.006 0.000 1.179 11 L CA -1.693 53.151 54.840 0.007 0.000 0.828 11 L CB -0.019 42.044 42.059 0.007 0.000 1.106 11 L HN 0.601 nan 8.230 nan 0.000 0.467 12 P HA 0.087 nan 4.420 nan 0.000 0.275 12 P C 0.517 177.820 177.300 0.005 0.000 1.228 12 P CA -0.347 62.756 63.100 0.005 0.000 0.786 12 P CB 1.116 32.819 31.700 0.005 0.000 0.927 13 L N 0.873 122.099 121.223 0.004 0.000 2.156 13 L HA -0.031 4.313 4.340 0.007 0.000 0.208 13 L C 1.647 178.519 176.870 0.004 0.000 1.095 13 L CA 1.011 55.853 54.840 0.004 0.000 0.770 13 L CB -0.448 41.613 42.059 0.003 0.000 0.914 13 L HN 0.467 nan 8.230 nan 0.000 0.439 14 M N -0.584 119.018 119.600 0.004 0.000 2.444 14 M HA 0.239 4.723 4.480 0.007 0.000 0.319 14 M C 0.305 176.607 176.300 0.004 0.000 1.183 14 M CA -0.496 54.806 55.300 0.004 0.000 1.032 14 M CB 0.762 33.364 32.600 0.004 0.000 1.569 14 M HN 0.031 nan 8.290 nan 0.000 0.468 15 E N 0.203 120.406 120.200 0.005 0.000 2.975 15 E HA 0.023 4.377 4.350 0.007 0.000 0.301 15 E C -0.998 175.605 176.600 0.005 0.000 1.554 15 E CA -0.226 56.177 56.400 0.005 0.000 1.716 15 E CB -0.798 28.905 29.700 0.005 0.000 1.365 15 E HN 0.609 nan 8.360 nan 0.000 0.469 16 D N 1.162 121.565 120.400 0.005 0.000 2.344 16 D HA -0.011 4.633 4.640 0.007 0.000 0.253 16 D C 0.969 177.273 176.300 0.006 0.000 1.255 16 D CA -0.373 53.630 54.000 0.005 0.000 0.894 16 D CB 1.386 42.189 40.800 0.005 0.000 1.067 16 D HN 0.009 nan 8.370 nan 0.000 0.492 17 V N 3.750 123.667 119.914 0.006 0.000 2.287 17 V HA -0.276 3.848 4.120 0.007 0.000 0.248 17 V C 2.301 178.399 176.094 0.006 0.000 1.053 17 V CA 1.909 64.212 62.300 0.006 0.000 1.027 17 V CB -0.650 31.177 31.823 0.006 0.000 0.646 17 V HN 0.580 nan 8.190 nan 0.000 0.447 18 Q N 0.651 120.454 119.800 0.006 0.000 2.172 18 Q HA -0.035 4.309 4.340 0.007 0.000 0.200 18 Q C 2.122 178.125 176.000 0.006 0.000 0.964 18 Q CA 1.837 57.643 55.803 0.005 0.000 0.855 18 Q CB -0.797 27.944 28.738 0.004 0.000 0.918 18 Q HN 0.575 nan 8.270 nan 0.000 0.444 19 G N 0.240 109.043 108.800 0.005 0.000 2.408 19 G HA2 -0.187 3.777 3.960 0.007 0.000 0.217 19 G HA3 -0.187 3.777 3.960 0.007 0.000 0.217 19 G C 1.427 176.331 174.900 0.007 0.000 1.150 19 G CA 0.782 45.886 45.100 0.006 0.000 0.776 19 G HN 0.410 nan 8.290 nan 0.000 0.542 20 I N -0.028 120.546 120.570 0.007 0.000 2.252 20 I HA -0.109 4.064 4.170 0.007 0.000 0.245 20 I C 2.825 178.949 176.117 0.010 0.000 1.102 20 I CA 1.024 62.330 61.300 0.009 0.000 1.385 20 I CB -0.088 37.918 38.000 0.010 0.000 1.064 20 I HN 0.067 nan 8.210 nan 0.000 0.414 21 R N 1.496 122.002 120.500 0.009 0.000 2.081 21 R HA -0.197 4.147 4.340 0.007 0.000 0.235 21 R C 2.210 178.515 176.300 0.008 0.000 1.131 21 R CA 1.660 57.766 56.100 0.009 0.000 0.960 21 R CB -0.351 29.953 30.300 0.008 0.000 0.856 21 R HN 0.197 nan 8.270 nan 0.000 0.436 22 K N -0.721 119.683 120.400 0.007 0.000 2.057 22 K HA -0.080 4.244 4.320 0.007 0.000 0.207 22 K C 1.770 178.374 176.600 0.007 0.000 1.049 22 K CA 1.457 57.747 56.287 0.006 0.000 0.931 22 K CB -0.163 32.340 32.500 0.005 0.000 0.714 22 K HN 0.254 nan 8.250 nan 0.000 0.440 23 A N 0.799 123.624 122.820 0.008 0.000 1.929 23 A HA -0.153 4.171 4.320 0.007 0.000 0.216 23 A C 2.027 179.619 177.584 0.012 0.000 1.176 23 A CA 1.189 53.232 52.037 0.009 0.000 0.628 23 A CB -0.418 18.588 19.000 0.009 0.000 0.816 23 A HN 0.495 nan 8.150 nan 0.000 0.444 24 Q N 0.502 120.310 119.800 0.014 0.000 2.123 24 Q HA -0.116 4.228 4.340 0.007 0.000 0.199 24 Q C 0.672 176.683 176.000 0.018 0.000 0.966 24 Q CA 1.126 56.941 55.803 0.019 0.000 0.845 24 Q CB -0.158 28.593 28.738 0.022 0.000 0.907 24 Q HN 0.755 nan 8.270 nan 0.000 0.439 25 K N -0.181 120.226 120.400 0.012 0.000 2.202 25 K HA 0.458 4.782 4.320 0.007 0.000 0.264 25 K C -0.633 175.969 176.600 0.003 0.000 1.010 25 K CA -0.082 56.208 56.287 0.006 0.000 0.940 25 K CB 1.073 33.574 32.500 0.002 0.000 0.983 25 K HN 0.027 nan 8.250 nan 0.000 0.475 26 A N 1.778 124.596 122.820 -0.003 0.000 2.257 26 A HA 0.147 4.471 4.320 0.007 0.000 0.289 26 A C 0.066 177.648 177.584 -0.004 0.000 1.095 26 A CA -0.567 51.468 52.037 -0.003 0.000 0.836 26 A CB 0.362 19.355 19.000 -0.012 0.000 1.111 26 A HN 0.932 nan 8.150 nan 0.000 0.497 27 D N 0.110 120.509 120.400 -0.001 0.000 2.290 27 D HA 0.127 4.771 4.640 0.007 0.000 0.224 27 D C 1.251 177.549 176.300 -0.002 0.000 0.967 27 D CA 1.554 55.554 54.000 -0.000 0.000 0.893 27 D CB -0.386 40.415 40.800 0.003 0.000 1.037 27 D HN 0.617 nan 8.370 nan 0.000 0.477 28 G N 0.054 108.853 108.800 -0.002 0.000 2.568 28 G HA2 0.387 4.351 3.960 0.007 0.000 0.293 28 G HA3 0.387 4.351 3.960 0.007 0.000 0.293 28 G C -0.331 174.565 174.900 -0.007 0.000 1.347 28 G CA -0.282 44.817 45.100 -0.002 0.000 1.039 28 G HN -0.062 nan 8.290 nan 0.000 0.523 29 T N 0.708 115.260 114.554 -0.004 0.000 2.907 29 T HA 0.474 4.828 4.350 0.007 0.000 0.298 29 T C 0.722 175.414 174.700 -0.012 0.000 1.017 29 T CA 0.192 62.289 62.100 -0.004 0.000 1.118 29 T CB 1.194 70.066 68.868 0.008 0.000 0.948 29 T HN 0.802 nan 8.240 nan 0.000 0.531 30 A N 3.556 126.363 122.820 -0.023 0.000 2.524 30 A HA 0.449 4.773 4.320 0.007 0.000 0.250 30 A C 0.601 178.171 177.584 -0.024 0.000 1.078 30 A CA -0.109 51.905 52.037 -0.039 0.000 0.761 30 A CB -0.230 18.736 19.000 -0.057 0.000 1.012 30 A HN 0.776 nan 8.150 nan 0.000 0.500 31 T N 2.338 116.873 114.554 -0.032 0.000 2.861 31 T HA 0.433 4.787 4.350 0.007 0.000 0.287 31 T C -0.244 174.430 174.700 -0.044 0.000 1.003 31 T CA -0.531 61.555 62.100 -0.023 0.000 0.977 31 T CB 1.490 70.342 68.868 -0.026 0.000 0.996 31 T HN 0.423 nan 8.240 nan 0.000 0.448 32 V N 5.054 124.959 119.914 -0.015 0.000 2.470 32 V HA 0.175 4.299 4.120 0.007 0.000 0.276 32 V C 1.136 177.184 176.094 -0.077 0.000 1.040 32 V CA 0.127 62.408 62.300 -0.030 0.000 1.008 32 V CB 0.216 32.084 31.823 0.074 0.000 0.990 32 V HN 1.002 nan 8.190 nan 0.000 0.477 33 M N 3.185 122.723 119.600 -0.103 0.000 2.300 33 M HA 0.755 5.239 4.480 0.007 0.000 0.313 33 M C 0.114 176.381 176.300 -0.056 0.000 0.988 33 M CA -0.053 55.198 55.300 -0.081 0.000 1.012 33 M CB 1.018 33.616 32.600 -0.002 0.000 1.586 33 M HN 0.516 nan 8.290 nan 0.000 0.562 34 A N 1.565 124.329 122.820 -0.094 0.000 2.582 34 A HA 0.784 5.108 4.320 0.007 0.000 0.297 34 A C -1.674 175.850 177.584 -0.101 0.000 1.059 34 A CA -0.583 51.413 52.037 -0.069 0.000 0.705 34 A CB 1.209 20.196 19.000 -0.021 0.000 1.279 34 A HN 0.395 nan 8.150 nan 0.000 0.404 35 I N 1.465 121.980 120.570 -0.091 0.000 2.512 35 I HA 0.622 4.796 4.170 0.007 0.000 0.287 35 I C 0.403 176.436 176.117 -0.140 0.000 1.069 35 I CA -0.494 60.732 61.300 -0.124 0.000 1.056 35 I CB 2.549 40.479 38.000 -0.118 0.000 1.229 35 I HN 0.844 nan 8.210 nan 0.000 0.429 36 G N 3.015 111.712 108.800 -0.172 0.000 2.542 36 G HA2 0.762 4.726 3.960 0.007 0.000 0.311 36 G HA3 0.762 4.726 3.960 0.007 0.000 0.311 36 G C -0.799 173.933 174.900 -0.279 0.000 1.298 36 G CA -0.504 44.484 45.100 -0.188 0.000 0.973 36 G HN 0.543 nan 8.290 nan 0.000 0.487 37 T N -1.748 112.596 114.554 -0.350 0.000 2.906 37 T HA 0.873 5.227 4.350 0.007 0.000 0.295 37 T C -0.368 174.114 174.700 -0.364 0.000 1.061 37 T CA -0.487 61.306 62.100 -0.512 0.000 1.000 37 T CB 2.186 70.411 68.868 -1.073 0.000 1.103 37 T HN 1.744 nan 8.240 nan 0.000 0.486 38 A N 1.819 124.474 122.820 -0.276 0.000 2.594 38 A HA 0.862 5.186 4.320 0.007 0.000 0.295 38 A C -1.012 176.496 177.584 -0.127 0.000 1.071 38 A CA -1.030 50.847 52.037 -0.265 0.000 0.685 38 A CB 1.337 20.219 19.000 -0.197 0.000 1.285 38 A HN 1.344 nan 8.150 nan 0.000 0.405 39 H N -0.885 118.107 119.070 -0.130 0.000 3.012 39 H HA 0.652 5.212 4.556 0.006 0.000 0.367 39 H C -3.242 171.997 175.328 -0.149 0.000 1.211 39 H CA -1.922 54.023 56.048 -0.171 0.000 1.139 39 H CB 0.944 30.482 29.762 -0.374 0.000 1.838 39 H HN 0.375 nan 8.280 nan 0.000 0.550 40 P HA 0.094 nan 4.420 nan 0.000 0.272 40 P C -1.682 175.700 177.300 0.137 0.000 1.240 40 P CA -1.280 61.858 63.100 0.063 0.000 0.791 40 P CB 0.832 32.575 31.700 0.072 0.000 0.978 41 P HA -0.133 nan 4.420 nan 0.000 0.221 41 P C -0.111 177.205 177.300 0.026 0.000 1.150 41 P CA 1.317 64.411 63.100 -0.009 0.000 0.800 41 P CB 0.040 31.625 31.700 -0.190 0.000 0.787 42 H N 1.188 120.415 119.070 0.261 0.000 2.944 42 H HA 0.222 4.783 4.556 0.008 0.000 0.278 42 H C 0.683 176.214 175.328 0.338 0.000 1.083 42 H CA -0.236 55.986 56.048 0.290 0.000 1.479 42 H CB 0.009 29.980 29.762 0.349 0.000 1.486 42 H HN 0.157 nan 8.280 nan 0.000 0.493 43 I N 4.032 124.758 120.570 0.261 0.000 2.416 43 I HA 0.040 4.214 4.170 0.007 0.000 0.288 43 I C -0.138 176.058 176.117 0.131 0.000 1.051 43 I CA 0.036 61.334 61.300 -0.003 0.000 1.375 43 I CB 0.207 38.136 38.000 -0.118 0.000 1.407 43 I HN 0.257 nan 8.210 nan 0.000 0.516 44 F N 7.402 127.282 119.950 -0.116 0.000 2.434 44 F HA 0.426 4.956 4.527 0.005 0.000 0.367 44 F C -2.233 173.536 175.800 -0.052 0.000 1.093 44 F CA -2.634 55.401 58.000 0.059 0.000 1.085 44 F CB 0.949 40.150 39.000 0.334 0.000 1.322 44 F HN 0.224 nan 8.300 nan 0.000 0.452 45 P HA 0.065 nan 4.420 nan 0.000 0.271 45 P C 0.476 177.788 177.300 0.020 0.000 1.216 45 P CA -0.047 63.019 63.100 -0.057 0.000 0.771 45 P CB 0.971 32.636 31.700 -0.059 0.000 0.864 46 Q N 2.758 122.493 119.800 -0.109 0.000 2.224 46 Q HA -0.180 4.164 4.340 0.007 0.000 0.203 46 Q C 1.225 177.232 176.000 0.013 0.000 0.970 46 Q CA 1.754 57.515 55.803 -0.070 0.000 0.865 46 Q CB -0.498 28.090 28.738 -0.250 0.000 0.922 46 Q HN 0.470 nan 8.270 nan 0.000 0.445 47 D N -1.618 118.775 120.400 -0.012 0.000 2.312 47 D HA -0.113 4.531 4.640 0.007 0.000 0.211 47 D C 1.128 177.463 176.300 0.057 0.000 0.964 47 D CA 1.534 55.546 54.000 0.021 0.000 0.877 47 D CB -0.480 40.329 40.800 0.015 0.000 0.924 47 D HN 0.344 nan 8.370 nan 0.000 0.515 48 T N -4.749 109.858 114.554 0.087 0.000 3.084 48 T HA 0.108 4.462 4.350 0.007 0.000 0.270 48 T C 1.444 176.247 174.700 0.172 0.000 1.008 48 T CA -0.607 61.550 62.100 0.096 0.000 0.900 48 T CB -0.817 68.079 68.868 0.047 0.000 1.084 48 T HN 0.095 nan 8.240 nan 0.000 0.538 49 Y N 2.363 122.743 120.300 0.134 0.000 2.224 49 Y HA 0.089 4.643 4.550 0.006 0.000 0.289 49 Y C 2.663 178.808 175.900 0.409 0.000 1.146 49 Y CA 1.397 59.652 58.100 0.259 0.000 1.182 49 Y CB -0.408 38.184 38.460 0.219 0.000 0.983 49 Y HN 0.366 nan 8.280 nan 0.000 0.524 50 A N 0.001 123.053 122.820 0.386 0.000 1.933 50 A HA -0.206 4.118 4.320 0.007 0.000 0.218 50 A C 1.861 179.599 177.584 0.257 0.000 1.175 50 A CA 2.051 54.368 52.037 0.466 0.000 0.628 50 A CB -0.708 18.470 19.000 0.297 0.000 0.814 50 A HN 0.509 nan 8.150 nan 0.000 0.444 51 D N -0.297 120.187 120.400 0.140 0.000 2.097 51 D HA -0.085 4.559 4.640 0.007 0.000 0.197 51 D C 2.139 178.488 176.300 0.081 0.000 0.984 51 D CA 1.505 55.555 54.000 0.084 0.000 0.826 51 D CB -0.549 40.281 40.800 0.050 0.000 0.973 51 D HN 0.221 nan 8.370 nan 0.000 0.460 52 V N 0.558 120.503 119.914 0.051 0.000 2.295 52 V HA -0.255 3.868 4.120 0.007 0.000 0.246 52 V C 2.264 178.370 176.094 0.020 0.000 1.049 52 V CA 1.483 63.794 62.300 0.019 0.000 1.024 52 V CB -0.729 31.100 31.823 0.010 0.000 0.648 52 V HN 0.230 nan 8.190 nan 0.000 0.447 53 Y N -0.204 119.947 120.300 -0.248 0.000 2.145 53 Y HA -0.255 4.299 4.550 0.007 0.000 0.286 53 Y C 2.252 178.040 175.900 -0.186 0.000 1.145 53 Y CA 1.849 59.762 58.100 -0.312 0.000 1.148 53 Y CB -0.250 37.882 38.460 -0.546 0.000 0.981 53 Y HN 0.203 nan 8.280 nan 0.000 0.507 54 F N 0.134 119.889 119.950 -0.325 0.000 2.293 54 F HA -0.097 4.440 4.527 0.017 0.000 0.300 54 F C 2.655 178.323 175.800 -0.220 0.000 1.086 54 F CA 1.352 59.136 58.000 -0.360 0.000 1.375 54 F CB -0.183 38.686 39.000 -0.218 0.000 1.045 54 F HN -0.023 nan 8.300 nan 0.000 0.516 55 R N 0.455 120.963 120.500 0.012 0.000 2.075 55 R HA -0.020 4.324 4.340 0.007 0.000 0.226 55 R C 2.306 178.579 176.300 -0.045 0.000 1.114 55 R CA 1.114 57.213 56.100 -0.000 0.000 0.972 55 R CB -0.400 29.912 30.300 0.020 0.000 0.869 55 R HN 0.166 nan 8.270 nan 0.000 0.437 56 A N 0.163 122.948 122.820 -0.058 0.000 2.067 56 A HA -0.094 4.230 4.320 0.007 0.000 0.219 56 A C 1.769 179.284 177.584 -0.115 0.000 1.158 56 A CA 1.667 53.676 52.037 -0.048 0.000 0.661 56 A CB -0.427 18.585 19.000 0.019 0.000 0.801 56 A HN 0.582 nan 8.150 nan 0.000 0.452 57 T N -4.108 110.301 114.554 -0.241 0.000 3.176 57 T HA 0.208 4.562 4.350 0.007 0.000 0.263 57 T C 0.462 175.025 174.700 -0.229 0.000 1.021 57 T CA 0.296 62.216 62.100 -0.299 0.000 0.905 57 T CB -0.504 68.020 68.868 -0.573 0.000 1.057 57 T HN 0.437 nan 8.240 nan 0.000 0.558 58 N N 0.768 119.388 118.700 -0.133 0.000 2.727 58 N HA -0.193 4.551 4.740 0.007 0.000 0.249 58 N C 0.134 175.660 175.510 0.027 0.000 1.048 58 N CA 0.870 53.898 53.050 -0.037 0.000 0.714 58 N CB -1.554 36.916 38.487 -0.029 0.000 0.959 58 N HN 0.478 nan 8.380 nan 0.000 0.544 59 S N -0.779 114.872 115.700 -0.082 0.000 2.701 59 S HA 0.154 4.628 4.470 0.007 0.000 0.242 59 S C 0.935 175.566 174.600 0.051 0.000 1.025 59 S CA -0.481 57.622 58.200 -0.162 0.000 1.016 59 S CB 0.417 63.258 63.200 -0.599 0.000 0.977 59 S HN 0.410 nan 8.310 nan 0.000 0.546 60 E N 1.611 121.912 120.200 0.170 0.000 2.463 60 E HA -0.160 4.194 4.350 0.007 0.000 0.201 60 E C 1.578 178.255 176.600 0.128 0.000 1.045 60 E CA 0.728 57.233 56.400 0.175 0.000 0.872 60 E CB -0.034 29.738 29.700 0.120 0.000 0.797 60 E HN 0.724 nan 8.360 nan 0.000 0.538 61 H N -0.331 118.774 119.070 0.059 0.000 2.535 61 H HA 0.095 4.652 4.556 0.002 0.000 0.273 61 H C 0.291 175.645 175.328 0.044 0.000 0.983 61 H CA 0.290 56.358 56.048 0.033 0.000 1.238 61 H CB -0.107 29.662 29.762 0.012 0.000 1.412 61 H HN -0.104 nan 8.280 nan 0.000 0.562 62 K N 2.363 122.576 120.400 -0.311 0.000 2.187 62 K HA 0.189 4.513 4.320 0.007 0.000 0.242 62 K C 0.903 177.478 176.600 -0.042 0.000 1.179 62 K CA -0.267 55.917 56.287 -0.171 0.000 1.097 62 K CB 1.284 33.681 32.500 -0.172 0.000 1.634 62 K HN -0.025 nan 8.250 nan 0.000 0.335 63 V N 1.096 120.989 119.914 -0.036 0.000 2.252 63 V HA -0.278 3.846 4.120 0.007 0.000 0.249 63 V C 2.021 178.080 176.094 -0.057 0.000 1.056 63 V CA 1.679 63.952 62.300 -0.045 0.000 1.022 63 V CB -0.207 31.606 31.823 -0.018 0.000 0.641 63 V HN 0.609 nan 8.190 nan 0.000 0.445 64 E N -0.313 119.870 120.200 -0.028 0.000 2.208 64 E HA -0.126 4.228 4.350 0.007 0.000 0.193 64 E C 2.015 178.613 176.600 -0.002 0.000 0.988 64 E CA 0.760 57.150 56.400 -0.016 0.000 0.828 64 E CB -0.262 29.437 29.700 -0.003 0.000 0.763 64 E HN 0.480 nan 8.360 nan 0.000 0.478 65 L N 1.238 122.471 121.223 0.017 0.000 2.179 65 L HA -0.033 4.311 4.340 0.007 0.000 0.208 65 L C 2.187 179.067 176.870 0.016 0.000 1.096 65 L CA 1.519 56.416 54.840 0.095 0.000 0.779 65 L CB -0.188 41.979 42.059 0.180 0.000 0.922 65 L HN -0.090 nan 8.230 nan 0.000 0.443 66 K N -0.540 119.689 120.400 -0.286 0.000 2.097 66 K HA -0.169 4.155 4.320 0.007 0.000 0.205 66 K C 2.046 178.488 176.600 -0.262 0.000 1.050 66 K CA 1.275 57.115 56.287 -0.745 0.000 0.938 66 K CB 0.058 32.070 32.500 -0.813 0.000 0.718 66 K HN 0.271 nan 8.250 nan 0.000 0.442 67 K N 0.438 120.763 120.400 -0.126 0.000 2.148 67 K HA -0.141 4.183 4.320 0.007 0.000 0.204 67 K C 2.106 178.721 176.600 0.025 0.000 1.050 67 K CA 1.145 57.406 56.287 -0.043 0.000 0.942 67 K CB 0.023 32.500 32.500 -0.040 0.000 0.724 67 K HN 0.064 nan 8.250 nan 0.000 0.446 68 K N 0.173 120.606 120.400 0.056 0.000 2.103 68 K HA -0.099 4.225 4.320 0.007 0.000 0.204 68 K C 1.878 178.598 176.600 0.200 0.000 1.052 68 K CA 0.898 57.258 56.287 0.120 0.000 0.945 68 K CB -0.033 32.541 32.500 0.124 0.000 0.722 68 K HN 0.009 nan 8.250 nan 0.000 0.443 69 F N 1.770 121.758 119.950 0.062 0.000 2.259 69 F HA -0.114 4.421 4.527 0.013 0.000 0.298 69 F C 1.743 177.598 175.800 0.091 0.000 1.088 69 F CA 1.441 59.515 58.000 0.124 0.000 1.358 69 F CB -0.157 38.993 39.000 0.249 0.000 1.040 69 F HN 0.090 nan 8.300 nan 0.000 0.505 70 D N -1.076 119.356 120.400 0.053 0.000 2.178 70 D HA -0.232 4.412 4.640 0.007 0.000 0.202 70 D C 2.090 178.372 176.300 -0.030 0.000 0.974 70 D CA 1.389 55.381 54.000 -0.013 0.000 0.841 70 D CB -0.220 40.591 40.800 0.018 0.000 0.953 70 D HN 0.448 nan 8.370 nan 0.000 0.478 71 H N -0.307 118.720 119.070 -0.070 0.000 2.357 71 H HA 0.051 4.610 4.556 0.006 0.000 0.301 71 H C 2.024 177.297 175.328 -0.092 0.000 1.082 71 H CA 1.516 57.529 56.048 -0.058 0.000 1.342 71 H CB -0.248 29.498 29.762 -0.027 0.000 1.389 71 H HN 0.163 nan 8.280 nan 0.000 0.511 72 I N -0.710 119.758 120.570 -0.169 0.000 2.226 72 I HA -0.320 3.854 4.170 0.007 0.000 0.245 72 I C 2.380 178.299 176.117 -0.329 0.000 1.100 72 I CA 0.961 62.109 61.300 -0.253 0.000 1.374 72 I CB -0.330 37.557 38.000 -0.190 0.000 1.057 72 I HN 0.388 nan 8.210 nan 0.000 0.413 73 C N 0.770 119.830 119.300 -0.401 0.000 2.422 73 C HA -0.140 4.324 4.460 0.007 0.000 0.279 73 C C 2.703 177.572 174.990 -0.203 0.000 1.305 73 C CA 0.877 59.694 59.018 -0.334 0.000 1.757 73 C CB -0.968 26.593 27.740 -0.298 0.000 1.962 73 C HN 0.427 nan 8.230 nan 0.000 0.499 74 K N 0.428 120.723 120.400 -0.177 0.000 2.155 74 K HA -0.058 4.266 4.320 0.007 0.000 0.203 74 K C 2.008 178.535 176.600 -0.121 0.000 1.052 74 K CA 0.794 57.014 56.287 -0.112 0.000 0.948 74 K CB -0.036 32.408 32.500 -0.093 0.000 0.728 74 K HN 0.361 nan 8.250 nan 0.000 0.448 75 K N 0.428 120.702 120.400 -0.210 0.000 2.365 75 K HA -0.020 4.304 4.320 0.007 0.000 0.197 75 K C 1.970 178.501 176.600 -0.114 0.000 1.042 75 K CA 1.167 57.347 56.287 -0.179 0.000 0.987 75 K CB 0.045 32.387 32.500 -0.263 0.000 0.779 75 K HN 0.316 nan 8.250 nan 0.000 0.484 76 T N -1.087 113.390 114.554 -0.128 0.000 2.962 76 T HA -0.090 4.264 4.350 0.007 0.000 0.270 76 T C 1.030 175.704 174.700 -0.043 0.000 1.088 76 T CA 0.370 62.401 62.100 -0.115 0.000 1.127 76 T CB -0.159 68.601 68.868 -0.181 0.000 0.883 76 T HN 0.049 nan 8.240 nan 0.000 0.493 77 M N -0.017 119.605 119.600 0.036 0.000 2.537 77 M HA -0.098 4.386 4.480 0.007 0.000 0.205 77 M C -0.546 175.903 176.300 0.248 0.000 0.450 77 M CA 0.282 55.714 55.300 0.221 0.000 0.553 77 M CB -2.528 30.166 32.600 0.158 0.000 2.046 77 M HN 0.507 nan 8.290 nan 0.000 0.797 78 I N -1.069 119.463 120.570 -0.062 0.000 2.404 78 I HA 0.498 4.672 4.170 0.007 0.000 0.293 78 I C 1.428 177.042 176.117 -0.838 0.000 0.992 78 I CA 0.007 61.100 61.300 -0.345 0.000 1.149 78 I CB 1.943 39.754 38.000 -0.314 0.000 1.315 78 I HN 0.311 nan 8.210 nan 0.000 0.446 79 G N 5.452 113.364 108.800 -1.481 0.000 2.576 79 G HA2 0.138 4.102 3.960 0.007 0.000 0.210 79 G HA3 0.138 4.102 3.960 0.007 0.000 0.210 79 G C 0.220 174.605 174.900 -0.858 0.000 1.143 79 G CA 0.186 44.226 45.100 -1.766 0.000 0.819 79 G HN 0.614 nan 8.290 nan 0.000 0.534 80 K N -1.034 118.927 120.400 -0.731 0.000 2.575 80 K HA 0.740 5.064 4.320 0.007 0.000 0.279 80 K C -1.461 174.815 176.600 -0.539 0.000 0.969 80 K CA -1.017 54.948 56.287 -0.536 0.000 0.868 80 K CB 1.879 34.057 32.500 -0.536 0.000 1.457 80 K HN 0.015 nan 8.250 nan 0.000 0.426 81 R N 0.610 120.799 120.500 -0.518 0.000 2.808 81 R HA 0.430 4.774 4.340 0.007 0.000 0.272 81 R C -1.505 174.348 176.300 -0.745 0.000 0.995 81 R CA -0.938 54.813 56.100 -0.582 0.000 0.917 81 R CB 1.745 31.697 30.300 -0.580 0.000 1.217 81 R HN 0.558 nan 8.270 nan 0.000 0.471 82 Y N 0.638 120.560 120.300 -0.629 0.000 2.393 82 Y HA 0.535 5.089 4.550 0.006 0.000 0.341 82 Y C -0.585 174.811 175.900 -0.839 0.000 0.988 82 Y CA -0.520 57.306 58.100 -0.456 0.000 1.078 82 Y CB 1.360 39.681 38.460 -0.231 0.000 1.203 82 Y HN 0.335 nan 8.280 nan 0.000 0.453 83 F N 0.915 120.804 119.950 -0.103 0.000 2.613 83 F HA 0.284 4.817 4.527 0.011 0.000 0.314 83 F C 0.697 176.385 175.800 -0.186 0.000 1.075 83 F CA -1.448 56.300 58.000 -0.420 0.000 0.945 83 F CB 1.423 39.633 39.000 -1.316 0.000 1.310 83 F HN 0.523 nan 8.300 nan 0.000 0.467 84 N N 0.667 119.378 118.700 0.020 0.000 2.383 84 N HA -0.040 4.704 4.740 0.007 0.000 0.192 84 N C -0.872 174.623 175.510 -0.026 0.000 1.141 84 N CA 0.323 53.415 53.050 0.070 0.000 0.851 84 N CB -0.469 38.038 38.487 0.033 0.000 0.976 84 N HN 0.603 nan 8.380 nan 0.000 0.465 85 Y N -1.253 119.029 120.300 -0.030 0.000 2.545 85 Y HA 0.686 5.246 4.550 0.016 0.000 0.348 85 Y C -0.830 175.027 175.900 -0.072 0.000 1.002 85 Y CA -1.667 56.269 58.100 -0.274 0.000 1.039 85 Y CB 0.964 39.307 38.460 -0.196 0.000 1.271 85 Y HN -0.106 nan 8.280 nan 0.000 0.467 86 D N -0.357 120.065 120.400 0.037 0.000 2.654 86 D HA 0.252 4.896 4.640 0.007 0.000 0.255 86 D C 0.234 176.720 176.300 0.310 0.000 1.101 86 D CA -0.779 53.272 54.000 0.085 0.000 1.116 86 D CB 0.769 41.383 40.800 -0.311 0.000 1.348 86 D HN 0.714 nan 8.370 nan 0.000 0.609 87 E N -0.548 119.760 120.200 0.179 0.000 2.153 87 E HA -0.186 4.168 4.350 0.007 0.000 0.194 87 E C 1.435 178.121 176.600 0.143 0.000 0.988 87 E CA 0.871 57.368 56.400 0.161 0.000 0.811 87 E CB 0.141 29.880 29.700 0.065 0.000 0.746 87 E HN 0.572 nan 8.360 nan 0.000 0.466 88 E N 0.064 120.342 120.200 0.131 0.000 2.106 88 E HA -0.173 4.181 4.350 0.007 0.000 0.192 88 E C 1.746 178.444 176.600 0.164 0.000 0.984 88 E CA 0.529 57.000 56.400 0.117 0.000 0.806 88 E CB -0.029 29.733 29.700 0.104 0.000 0.750 88 E HN 0.188 nan 8.360 nan 0.000 0.458 89 F N 0.955 120.958 119.950 0.089 0.000 2.146 89 F HA -0.095 4.436 4.527 0.007 0.000 0.298 89 F C 1.898 177.802 175.800 0.173 0.000 1.096 89 F CA 1.039 59.125 58.000 0.144 0.000 1.275 89 F CB 0.063 39.182 39.000 0.198 0.000 1.008 89 F HN -0.017 nan 8.300 nan 0.000 0.480 90 L N -0.005 121.428 121.223 0.350 0.000 2.275 90 L HA -0.186 4.158 4.340 0.007 0.000 0.215 90 L C 2.086 179.008 176.870 0.087 0.000 1.119 90 L CA 1.108 56.069 54.840 0.202 0.000 0.790 90 L CB -0.582 41.547 42.059 0.116 0.000 0.919 90 L HN 0.099 nan 8.230 nan 0.000 0.443 91 K N 0.216 120.639 120.400 0.037 0.000 2.288 91 K HA -0.113 4.211 4.320 0.007 0.000 0.201 91 K C 1.800 178.333 176.600 -0.111 0.000 1.048 91 K CA 0.817 57.088 56.287 -0.026 0.000 0.956 91 K CB 0.072 32.561 32.500 -0.019 0.000 0.746 91 K HN 0.300 nan 8.250 nan 0.000 0.461 92 K N -0.175 120.093 120.400 -0.220 0.000 2.418 92 K HA -0.033 4.291 4.320 0.007 0.000 0.195 92 K C -0.168 176.046 176.600 -0.643 0.000 1.035 92 K CA 0.681 56.681 56.287 -0.479 0.000 1.003 92 K CB 0.302 32.357 32.500 -0.742 0.000 0.793 92 K HN 0.136 nan 8.250 nan 0.000 0.494 93 Y N 0.819 121.033 120.300 -0.144 0.000 2.748 93 Y HA 0.177 4.724 4.550 -0.005 0.000 0.359 93 Y C -1.876 173.971 175.900 -0.088 0.000 1.030 93 Y CA -2.140 55.891 58.100 -0.115 0.000 1.169 93 Y CB 1.075 39.462 38.460 -0.121 0.000 1.127 93 Y HN -0.025 nan 8.280 nan 0.000 0.644 94 P HA -0.136 nan 4.420 nan 0.000 0.230 94 P C 0.652 177.955 177.300 0.006 0.000 1.158 94 P CA 1.234 64.334 63.100 0.000 0.000 0.769 94 P CB 0.450 32.136 31.700 -0.024 0.000 0.807 95 N N 0.652 119.369 118.700 0.029 0.000 2.300 95 N HA -0.072 4.672 4.740 0.007 0.000 0.179 95 N C 1.811 177.317 175.510 -0.007 0.000 1.016 95 N CA 0.757 53.816 53.050 0.014 0.000 0.876 95 N CB -1.217 37.285 38.487 0.026 0.000 0.979 95 N HN 0.225 nan 8.380 nan 0.000 0.432 96 I N 1.359 121.930 120.570 0.001 0.000 2.406 96 I HA -0.140 4.033 4.170 0.007 0.000 0.249 96 I C 1.768 177.846 176.117 -0.065 0.000 1.122 96 I CA 1.494 62.760 61.300 -0.057 0.000 1.431 96 I CB -0.394 37.539 38.000 -0.112 0.000 1.087 96 I HN 0.278 nan 8.210 nan 0.000 0.424 97 T N -1.961 112.565 114.554 -0.047 0.000 3.148 97 T HA 0.074 4.428 4.350 0.007 0.000 0.253 97 T C 0.922 175.581 174.700 -0.069 0.000 1.134 97 T CA 0.104 62.163 62.100 -0.068 0.000 1.051 97 T CB -0.484 68.345 68.868 -0.065 0.000 0.959 97 T HN 0.330 nan 8.240 nan 0.000 0.525 98 S N -0.374 115.303 115.700 -0.039 0.000 2.694 98 S HA 0.461 4.935 4.470 0.007 0.000 0.278 98 S C 0.677 175.290 174.600 0.022 0.000 1.152 98 S CA -0.851 57.343 58.200 -0.010 0.000 1.010 98 S CB 0.605 63.805 63.200 -0.000 0.000 1.104 98 S HN 0.197 nan 8.310 nan 0.000 0.547 99 Y N 1.264 121.536 120.300 -0.046 0.000 2.205 99 Y HA 0.141 4.691 4.550 -0.000 0.000 0.292 99 Y C 1.056 176.959 175.900 0.005 0.000 1.119 99 Y CA 1.853 59.938 58.100 -0.025 0.000 1.117 99 Y CB -0.125 38.326 38.460 -0.015 0.000 1.037 99 Y HN 0.801 nan 8.280 nan 0.000 0.510 100 D N -0.667 119.656 120.400 -0.128 0.000 2.720 100 D HA 0.131 4.775 4.640 0.007 0.000 0.285 100 D C -0.595 175.668 176.300 -0.061 0.000 1.359 100 D CA -0.195 53.697 54.000 -0.180 0.000 0.818 100 D CB -0.729 39.991 40.800 -0.133 0.000 1.108 100 D HN 0.323 nan 8.370 nan 0.000 0.474 101 E N 1.060 121.236 120.200 -0.040 0.000 2.349 101 E HA 0.303 4.657 4.350 0.007 0.000 0.265 101 E C -2.346 174.237 176.600 -0.029 0.000 1.064 101 E CA -1.931 54.458 56.400 -0.019 0.000 0.886 101 E CB 0.765 30.460 29.700 -0.008 0.000 1.036 101 E HN 0.005 nan 8.360 nan 0.000 0.413 102 P HA -0.084 nan 4.420 nan 0.000 0.260 102 P C -0.236 177.055 177.300 -0.015 0.000 1.185 102 P CA 0.703 63.794 63.100 -0.016 0.000 0.763 102 P CB 0.449 32.145 31.700 -0.007 0.000 0.776 103 S N 1.612 117.298 115.700 -0.025 0.000 2.800 103 S HA 0.033 4.507 4.470 0.007 0.000 0.266 103 S C 1.179 175.756 174.600 -0.038 0.000 1.029 103 S CA -0.306 57.877 58.200 -0.028 0.000 1.302 103 S CB -0.743 62.429 63.200 -0.046 0.000 1.212 103 S HN 0.225 nan 8.310 nan 0.000 0.683 104 L N 3.257 124.461 121.223 -0.032 0.000 2.042 104 L HA -0.006 4.338 4.340 0.007 0.000 0.210 104 L C 1.861 178.713 176.870 -0.030 0.000 1.076 104 L CA 2.152 56.972 54.840 -0.034 0.000 0.749 104 L CB -0.976 41.068 42.059 -0.026 0.000 0.893 104 L HN 0.242 nan 8.230 nan 0.000 0.432 105 N N 0.106 118.796 118.700 -0.016 0.000 2.104 105 N HA -0.199 4.545 4.740 0.007 0.000 0.190 105 N C 1.550 177.058 175.510 -0.003 0.000 1.024 105 N CA 1.711 54.758 53.050 -0.006 0.000 0.853 105 N CB -0.537 37.953 38.487 0.006 0.000 1.008 105 N HN 0.447 nan 8.380 nan 0.000 0.424 106 D N 0.278 120.674 120.400 -0.006 0.000 2.144 106 D HA -0.041 4.603 4.640 0.007 0.000 0.200 106 D C 1.993 178.218 176.300 -0.125 0.000 0.978 106 D CA 0.693 54.677 54.000 -0.026 0.000 0.833 106 D CB -0.053 40.748 40.800 0.002 0.000 0.961 106 D HN 0.299 nan 8.370 nan 0.000 0.470 107 R N 0.298 120.729 120.500 -0.114 0.000 2.092 107 R HA -0.024 4.320 4.340 0.007 0.000 0.231 107 R C 2.299 178.566 176.300 -0.055 0.000 1.119 107 R CA 0.730 56.766 56.100 -0.107 0.000 0.970 107 R CB -0.033 30.214 30.300 -0.089 0.000 0.864 107 R HN 0.182 nan 8.270 nan 0.000 0.440 108 Q N 0.672 120.448 119.800 -0.039 0.000 2.079 108 Q HA -0.144 4.200 4.340 0.007 0.000 0.200 108 Q C 1.429 177.430 176.000 0.000 0.000 0.974 108 Q CA 1.289 57.079 55.803 -0.022 0.000 0.840 108 Q CB -0.124 28.600 28.738 -0.024 0.000 0.898 108 Q HN 0.330 nan 8.270 nan 0.000 0.430 109 D N 0.231 120.636 120.400 0.009 0.000 2.218 109 D HA -0.082 4.562 4.640 0.007 0.000 0.204 109 D C 1.843 178.180 176.300 0.061 0.000 0.976 109 D CA 0.768 54.792 54.000 0.039 0.000 0.853 109 D CB 0.021 40.855 40.800 0.058 0.000 0.939 109 D HN 0.285 nan 8.370 nan 0.000 0.481 110 I N -0.367 120.229 120.570 0.044 0.000 2.512 110 I HA -0.146 4.028 4.170 0.007 0.000 0.247 110 I C 2.216 178.374 176.117 0.069 0.000 1.094 110 I CA 0.353 61.703 61.300 0.084 0.000 1.427 110 I CB 0.077 38.118 38.000 0.069 0.000 1.149 110 I HN 0.002 nan 8.210 nan 0.000 0.438 111 C N 0.138 119.462 119.300 0.040 0.000 2.457 111 C HA -0.060 4.404 4.460 0.007 0.000 0.278 111 C C 2.873 177.893 174.990 0.051 0.000 1.309 111 C CA 0.190 59.234 59.018 0.045 0.000 1.735 111 C CB -0.535 27.219 27.740 0.023 0.000 1.992 111 C HN 0.318 nan 8.230 nan 0.000 0.493 112 V N 2.467 122.402 119.914 0.036 0.000 2.287 112 V HA -0.151 3.973 4.120 0.007 0.000 0.248 112 V C 0.186 176.305 176.094 0.042 0.000 1.053 112 V CA 2.618 64.940 62.300 0.036 0.000 1.027 112 V CB -1.651 30.185 31.823 0.022 0.000 0.646 112 V HN 0.502 nan 8.190 nan 0.000 0.447 113 P HA 0.095 nan 4.420 nan 0.000 0.238 113 P C 1.662 178.996 177.300 0.056 0.000 1.183 113 P CA 1.392 64.521 63.100 0.048 0.000 0.813 113 P CB 0.147 31.881 31.700 0.056 0.000 0.944 114 G N 0.895 109.737 108.800 0.070 0.000 2.402 114 G HA2 -0.145 3.819 3.960 0.007 0.000 0.216 114 G HA3 -0.145 3.819 3.960 0.007 0.000 0.216 114 G C 1.627 176.581 174.900 0.089 0.000 1.162 114 G CA 0.568 45.714 45.100 0.078 0.000 0.777 114 G HN 0.108 nan 8.290 nan 0.000 0.539 115 V N 1.880 121.859 119.914 0.108 0.000 2.295 115 V HA -0.095 4.029 4.120 0.007 0.000 0.246 115 V C 0.226 176.471 176.094 0.251 0.000 1.049 115 V CA 2.106 64.513 62.300 0.177 0.000 1.024 115 V CB -0.959 30.994 31.823 0.218 0.000 0.648 115 V HN 0.278 nan 8.190 nan 0.000 0.447 116 P HA -0.068 nan 4.420 nan 0.000 0.219 116 P C 1.617 178.976 177.300 0.098 0.000 1.150 116 P CA 1.642 64.761 63.100 0.032 0.000 0.814 116 P CB -0.083 31.520 31.700 -0.161 0.000 0.787 117 A N -0.505 122.359 122.820 0.072 0.000 1.898 117 A HA -0.159 4.165 4.320 0.007 0.000 0.216 117 A C 2.084 179.703 177.584 0.058 0.000 1.181 117 A CA 1.353 53.423 52.037 0.055 0.000 0.620 117 A CB -1.601 17.427 19.000 0.047 0.000 0.819 117 A HN 0.155 nan 8.150 nan 0.000 0.442 118 L N 0.018 121.286 121.223 0.074 0.000 2.093 118 L HA 0.059 4.403 4.340 0.007 0.000 0.208 118 L C 2.350 179.247 176.870 0.045 0.000 1.085 118 L CA 2.141 57.009 54.840 0.046 0.000 0.755 118 L CB -0.949 41.139 42.059 0.047 0.000 0.904 118 L HN 0.290 nan 8.230 nan 0.000 0.435 119 G N -1.954 106.919 108.800 0.123 0.000 2.408 119 G HA2 -0.222 3.742 3.960 0.007 0.000 0.217 119 G HA3 -0.222 3.742 3.960 0.007 0.000 0.217 119 G C 1.441 176.394 174.900 0.087 0.000 1.150 119 G CA 1.087 46.254 45.100 0.111 0.000 0.776 119 G HN 0.408 nan 8.290 nan 0.000 0.542 120 T N 0.836 115.453 114.554 0.105 0.000 2.788 120 T HA -0.059 4.295 4.350 0.007 0.000 0.268 120 T C 2.164 176.868 174.700 0.007 0.000 1.044 120 T CA 1.442 63.575 62.100 0.054 0.000 1.139 120 T CB -0.134 68.758 68.868 0.040 0.000 0.867 120 T HN 0.474 nan 8.240 nan 0.000 0.454 121 E N 0.936 121.130 120.200 -0.009 0.000 2.077 121 E HA -0.074 4.280 4.350 0.007 0.000 0.193 121 E C 2.504 179.060 176.600 -0.073 0.000 0.989 121 E CA 1.044 57.417 56.400 -0.045 0.000 0.800 121 E CB -0.166 29.496 29.700 -0.063 0.000 0.746 121 E HN 0.485 nan 8.360 nan 0.000 0.452 122 A N 1.241 124.011 122.820 -0.082 0.000 1.929 122 A HA 0.022 4.346 4.320 0.007 0.000 0.216 122 A C 2.343 179.869 177.584 -0.098 0.000 1.176 122 A CA 1.317 53.281 52.037 -0.121 0.000 0.628 122 A CB -0.413 18.501 19.000 -0.143 0.000 0.816 122 A HN 0.275 nan 8.150 nan 0.000 0.444 123 A N -0.429 122.354 122.820 -0.061 0.000 1.930 123 A HA 0.013 4.337 4.320 0.007 0.000 0.217 123 A C 2.183 179.752 177.584 -0.024 0.000 1.175 123 A CA 1.687 53.698 52.037 -0.043 0.000 0.627 123 A CB -0.869 18.126 19.000 -0.008 0.000 0.815 123 A HN 0.354 nan 8.150 nan 0.000 0.443 124 V N 0.235 120.138 119.914 -0.019 0.000 2.343 124 V HA -0.286 3.838 4.120 0.007 0.000 0.247 124 V C 2.434 178.522 176.094 -0.010 0.000 1.051 124 V CA 2.399 64.695 62.300 -0.006 0.000 1.036 124 V CB -0.642 31.173 31.823 -0.013 0.000 0.654 124 V HN 0.563 nan 8.190 nan 0.000 0.451 125 K N 0.135 120.512 120.400 -0.039 0.000 2.097 125 K HA -0.039 4.284 4.320 0.007 0.000 0.205 125 K C 2.292 178.873 176.600 -0.031 0.000 1.050 125 K CA 1.316 57.575 56.287 -0.047 0.000 0.938 125 K CB -0.345 32.102 32.500 -0.088 0.000 0.718 125 K HN 0.471 nan 8.250 nan 0.000 0.442 126 A N 1.436 124.231 122.820 -0.043 0.000 1.898 126 A HA -0.103 4.221 4.320 0.007 0.000 0.216 126 A C 2.095 179.708 177.584 0.048 0.000 1.181 126 A CA 1.140 53.154 52.037 -0.037 0.000 0.620 126 A CB -0.494 18.451 19.000 -0.093 0.000 0.819 126 A HN 0.149 nan 8.150 nan 0.000 0.442 127 I N -0.696 119.923 120.570 0.082 0.000 2.315 127 I HA -0.201 3.973 4.170 0.007 0.000 0.248 127 I C 2.493 178.737 176.117 0.210 0.000 1.117 127 I CA 1.623 63.060 61.300 0.228 0.000 1.404 127 I CB -0.191 37.918 38.000 0.181 0.000 1.071 127 I HN 0.362 nan 8.210 nan 0.000 0.419 128 E N 1.282 121.542 120.200 0.100 0.000 2.072 128 E HA -0.259 4.095 4.350 0.007 0.000 0.191 128 E C 2.043 178.678 176.600 0.059 0.000 0.985 128 E CA 1.418 57.851 56.400 0.056 0.000 0.801 128 E CB -0.091 29.621 29.700 0.020 0.000 0.750 128 E HN 0.402 nan 8.360 nan 0.000 0.452 129 E N -1.036 119.207 120.200 0.072 0.000 2.072 129 E HA -0.180 4.174 4.350 0.007 0.000 0.191 129 E C 1.702 178.378 176.600 0.127 0.000 0.985 129 E CA 1.110 57.550 56.400 0.066 0.000 0.801 129 E CB -0.363 29.360 29.700 0.039 0.000 0.750 129 E HN 0.415 nan 8.360 nan 0.000 0.452 130 W N 0.681 121.953 121.300 -0.045 0.000 2.338 130 W HA -0.125 4.540 4.660 0.007 0.000 0.304 130 W C 1.563 178.062 176.519 -0.033 0.000 1.212 130 W CA 2.718 60.038 57.345 -0.042 0.000 1.264 130 W CB -0.497 28.939 29.460 -0.039 0.000 1.142 130 W HN 0.336 nan 8.180 nan 0.000 0.512 131 G N 0.122 108.890 108.800 -0.053 0.000 2.225 131 G HA2 -0.320 3.644 3.960 0.007 0.000 0.254 131 G HA3 -0.320 3.644 3.960 0.007 0.000 0.254 131 G C 0.741 175.400 174.900 -0.402 0.000 0.988 131 G CA 0.275 45.252 45.100 -0.205 0.000 0.625 131 G HN 0.399 nan 8.290 nan 0.000 0.527 132 R N 0.871 120.853 120.500 -0.862 0.000 2.532 132 R HA 0.490 4.834 4.340 0.007 0.000 0.272 132 R C -2.366 173.589 176.300 -0.576 0.000 1.032 132 R CA -1.782 53.757 56.100 -0.936 0.000 1.089 132 R CB 0.503 29.833 30.300 -1.616 0.000 1.098 132 R HN 0.068 nan 8.270 nan 0.000 0.526 133 P HA -0.061 nan 4.420 nan 0.000 0.266 133 P C -0.071 177.264 177.300 0.058 0.000 1.195 133 P CA 0.186 63.231 63.100 -0.092 0.000 0.768 133 P CB 0.556 32.218 31.700 -0.063 0.000 0.838 134 K N 0.902 121.377 120.400 0.125 0.000 2.280 134 K HA -0.121 4.203 4.320 0.007 0.000 0.202 134 K C 1.395 178.100 176.600 0.177 0.000 1.047 134 K CA 1.775 58.182 56.287 0.201 0.000 0.942 134 K CB -0.552 32.025 32.500 0.128 0.000 0.739 134 K HN 0.394 nan 8.250 nan 0.000 0.457 135 S N 0.911 116.690 115.700 0.131 0.000 2.474 135 S HA -0.075 4.399 4.470 0.007 0.000 0.235 135 S C 1.372 176.038 174.600 0.109 0.000 0.997 135 S CA 0.721 59.001 58.200 0.134 0.000 0.949 135 S CB -0.051 63.222 63.200 0.121 0.000 0.766 135 S HN 0.463 nan 8.310 nan 0.000 0.517 136 E N 0.404 120.696 120.200 0.154 0.000 2.489 136 E HA 0.291 4.645 4.350 0.007 0.000 0.193 136 E C -0.304 176.460 176.600 0.273 0.000 1.057 136 E CA -0.174 56.338 56.400 0.186 0.000 0.866 136 E CB 0.070 29.868 29.700 0.163 0.000 0.916 136 E HN 0.606 nan 8.360 nan 0.000 0.500 137 I N 1.597 122.310 120.570 0.239 0.000 2.416 137 I HA -0.032 4.142 4.170 0.007 0.000 0.288 137 I C 1.485 177.658 176.117 0.094 0.000 1.051 137 I CA 0.124 61.502 61.300 0.130 0.000 1.375 137 I CB 1.315 39.360 38.000 0.074 0.000 1.407 137 I HN 0.072 nan 8.210 nan 0.000 0.516 138 T N 0.960 115.581 114.554 0.111 0.000 3.015 138 T HA 0.166 4.520 4.350 0.007 0.000 0.250 138 T C 0.371 175.046 174.700 -0.042 0.000 1.057 138 T CA 0.247 62.388 62.100 0.067 0.000 1.066 138 T CB 0.021 68.987 68.868 0.162 0.000 0.959 138 T HN 0.514 nan 8.240 nan 0.000 0.488 139 H N 0.077 119.183 119.070 0.060 0.000 2.717 139 H HA 0.737 5.296 4.556 0.006 0.000 0.366 139 H C -1.554 173.833 175.328 0.100 0.000 1.132 139 H CA -1.042 55.084 56.048 0.130 0.000 1.180 139 H CB 1.952 31.781 29.762 0.112 0.000 1.678 139 H HN 0.154 nan 8.280 nan 0.000 0.537 140 L N 3.102 124.492 121.223 0.280 0.000 2.376 140 L HA 0.575 4.919 4.340 0.007 0.000 0.275 140 L C -1.489 175.552 176.870 0.286 0.000 0.987 140 L CA -0.620 54.338 54.840 0.198 0.000 0.828 140 L CB 1.439 43.580 42.059 0.136 0.000 1.249 140 L HN 0.494 nan 8.230 nan 0.000 0.409 141 V N 6.225 126.238 119.914 0.165 0.000 2.313 141 V HA 0.371 4.495 4.120 0.007 0.000 0.278 141 V C -0.464 175.650 176.094 0.033 0.000 1.017 141 V CA -0.338 62.034 62.300 0.120 0.000 0.823 141 V CB 0.819 32.620 31.823 -0.036 0.000 1.010 141 V HN 0.645 nan 8.190 nan 0.000 0.443 142 F N 4.795 124.711 119.950 -0.057 0.000 2.421 142 F HA 0.694 5.224 4.527 0.005 0.000 0.337 142 F C 0.012 175.720 175.800 -0.154 0.000 1.105 142 F CA -0.314 57.626 58.000 -0.099 0.000 1.049 142 F CB 1.275 40.222 39.000 -0.088 0.000 1.139 142 F HN 0.552 nan 8.300 nan 0.000 0.479 143 C N 5.392 124.393 119.300 -0.498 0.000 2.481 143 C HA 0.820 5.284 4.460 0.007 0.000 0.324 143 C C -0.820 174.034 174.990 -0.227 0.000 1.170 143 C CA -0.002 58.846 59.018 -0.284 0.000 1.361 143 C CB 0.580 28.125 27.740 -0.324 0.000 1.977 143 C HN 0.986 nan 8.230 nan 0.000 0.459 144 T N 2.838 117.412 114.554 0.033 0.000 2.957 144 T HA 0.436 4.790 4.350 0.007 0.000 0.336 144 T C 0.081 174.856 174.700 0.125 0.000 1.462 144 T CA -0.194 61.965 62.100 0.098 0.000 1.073 144 T CB 1.566 70.605 68.868 0.284 0.000 1.319 144 T HN 0.603 nan 8.240 nan 0.000 0.485 145 S N 1.276 116.980 115.700 0.007 0.000 2.578 145 S HA 0.255 4.729 4.470 0.007 0.000 0.231 145 S C 0.018 174.588 174.600 -0.049 0.000 0.994 145 S CA -0.253 57.923 58.200 -0.039 0.000 0.956 145 S CB -0.013 63.110 63.200 -0.127 0.000 0.870 145 S HN 0.751 nan 8.310 nan 0.000 0.494 146 C N 2.898 122.195 119.300 -0.005 0.000 2.317 146 C HA 0.771 5.235 4.460 0.007 0.000 0.306 146 C C 0.854 175.846 174.990 0.004 0.000 1.087 146 C CA -0.945 58.065 59.018 -0.014 0.000 1.529 146 C CB -0.749 26.990 27.740 -0.001 0.000 1.880 146 C HN 0.622 nan 8.230 nan 0.000 0.417 147 G N 2.200 110.961 108.800 -0.066 0.000 2.907 147 G HA2 0.270 4.234 3.960 0.007 0.000 0.686 147 G HA3 0.270 4.234 3.960 0.007 0.000 0.686 147 G C -1.037 173.706 174.900 -0.261 0.000 1.115 147 G CA -0.251 44.792 45.100 -0.096 0.000 0.760 147 G HN 1.723 nan 8.290 nan 0.000 0.620 148 V N -1.326 118.395 119.914 -0.322 0.000 2.841 148 V HA 0.992 5.116 4.120 0.007 0.000 0.310 148 V C -0.446 175.538 176.094 -0.184 0.000 1.090 148 V CA -0.401 61.563 62.300 -0.561 0.000 0.930 148 V CB 2.211 33.641 31.823 -0.654 0.000 1.014 148 V HN 1.337 nan 8.190 nan 0.000 0.425 149 D N 2.392 122.774 120.400 -0.031 0.000 2.653 149 D HA 0.657 5.301 4.640 0.007 0.000 0.258 149 D C -1.351 174.984 176.300 0.060 0.000 1.252 149 D CA -0.452 53.560 54.000 0.019 0.000 0.777 149 D CB 2.228 43.043 40.800 0.025 0.000 1.339 149 D HN 0.761 nan 8.370 nan 0.000 0.422 150 M N 2.349 121.946 119.600 -0.004 0.000 2.093 150 M HA 0.403 4.887 4.480 0.007 0.000 0.297 150 M C -2.263 173.962 176.300 -0.124 0.000 0.938 150 M CA -1.454 53.819 55.300 -0.046 0.000 0.920 150 M CB 2.031 34.610 32.600 -0.035 0.000 1.517 150 M HN 0.172 nan 8.290 nan 0.000 0.427 151 P HA 0.207 nan 4.420 nan 0.000 0.271 151 P C -0.393 176.838 177.300 -0.115 0.000 1.216 151 P CA -0.230 62.679 63.100 -0.318 0.000 0.771 151 P CB 0.674 31.826 31.700 -0.913 0.000 0.864 152 S N 1.597 117.286 115.700 -0.019 0.000 2.598 152 S HA 0.168 4.642 4.470 0.007 0.000 0.256 152 S C 1.610 176.212 174.600 0.003 0.000 1.350 152 S CA -0.114 58.123 58.200 0.062 0.000 0.984 152 S CB -0.054 63.142 63.200 -0.007 0.000 0.930 152 S HN 0.608 nan 8.310 nan 0.000 0.577 153 A N 1.167 123.944 122.820 -0.072 0.000 2.024 153 A HA -0.186 4.138 4.320 0.007 0.000 0.220 153 A C 1.933 179.086 177.584 -0.718 0.000 1.164 153 A CA 1.763 53.567 52.037 -0.389 0.000 0.643 153 A CB -1.176 17.579 19.000 -0.407 0.000 0.806 153 A HN 0.968 nan 8.150 nan 0.000 0.451 154 D N -0.953 119.186 120.400 -0.434 0.000 2.144 154 D HA -0.203 4.441 4.640 0.007 0.000 0.200 154 D C 1.798 178.031 176.300 -0.111 0.000 0.978 154 D CA 1.298 55.161 54.000 -0.229 0.000 0.833 154 D CB -0.780 39.997 40.800 -0.040 0.000 0.961 154 D HN 0.487 nan 8.370 nan 0.000 0.470 155 F N 1.665 121.505 119.950 -0.183 0.000 2.102 155 F HA -0.177 4.353 4.527 0.006 0.000 0.298 155 F C 2.441 178.167 175.800 -0.124 0.000 1.105 155 F CA 1.454 59.382 58.000 -0.120 0.000 1.239 155 F CB -0.076 38.869 39.000 -0.092 0.000 0.991 155 F HN -0.212 nan 8.300 nan 0.000 0.474 156 Q N -0.317 119.487 119.800 0.007 0.000 2.124 156 Q HA -0.223 4.121 4.340 0.007 0.000 0.202 156 Q C 2.613 178.505 176.000 -0.180 0.000 0.977 156 Q CA 1.580 57.334 55.803 -0.082 0.000 0.850 156 Q CB -1.558 27.164 28.738 -0.027 0.000 0.901 156 Q HN 0.611 nan 8.270 nan 0.000 0.429 157 C N 0.735 119.893 119.300 -0.236 0.000 2.446 157 C HA 0.034 4.497 4.460 0.007 0.000 0.277 157 C C 2.881 177.812 174.990 -0.098 0.000 1.275 157 C CA 0.958 59.893 59.018 -0.137 0.000 1.727 157 C CB -1.023 26.662 27.740 -0.092 0.000 2.010 157 C HN 0.569 nan 8.230 nan 0.000 0.486 158 A N 0.113 122.847 122.820 -0.142 0.000 1.933 158 A HA -0.206 4.118 4.320 0.007 0.000 0.218 158 A C 2.309 179.776 177.584 -0.194 0.000 1.175 158 A CA 2.053 54.005 52.037 -0.142 0.000 0.628 158 A CB -0.720 18.181 19.000 -0.164 0.000 0.814 158 A HN 0.769 nan 8.150 nan 0.000 0.444 159 K N -0.375 119.842 120.400 -0.305 0.000 2.025 159 K HA -0.018 4.306 4.320 0.007 0.000 0.207 159 K C 1.861 178.369 176.600 -0.154 0.000 1.049 159 K CA 1.247 57.359 56.287 -0.292 0.000 0.933 159 K CB -0.284 31.974 32.500 -0.404 0.000 0.714 159 K HN 0.464 nan 8.250 nan 0.000 0.438 160 L N 0.883 122.036 121.223 -0.116 0.000 2.141 160 L HA -0.154 4.190 4.340 0.007 0.000 0.209 160 L C 2.240 179.085 176.870 -0.042 0.000 1.094 160 L CA 0.850 55.654 54.840 -0.061 0.000 0.763 160 L CB -0.178 41.858 42.059 -0.039 0.000 0.908 160 L HN 0.217 nan 8.230 nan 0.000 0.437 161 L N -0.718 120.480 121.223 -0.041 0.000 2.341 161 L HA 0.093 4.437 4.340 0.007 0.000 0.214 161 L C 1.343 178.201 176.870 -0.019 0.000 1.115 161 L CA 0.621 55.451 54.840 -0.017 0.000 0.820 161 L CB -0.374 41.685 42.059 -0.001 0.000 0.944 161 L HN 0.461 nan 8.230 nan 0.000 0.452 162 G N 0.839 109.611 108.800 -0.046 0.000 2.212 162 G HA2 -0.246 3.718 3.960 0.007 0.000 0.255 162 G HA3 -0.246 3.718 3.960 0.007 0.000 0.255 162 G C 0.120 175.005 174.900 -0.025 0.000 1.062 162 G CA -0.231 44.841 45.100 -0.046 0.000 0.815 162 G HN 0.170 nan 8.290 nan 0.000 0.497 163 L N -0.683 120.526 121.223 -0.024 0.000 2.472 163 L HA 0.375 4.719 4.340 0.007 0.000 0.260 163 L C 1.431 178.315 176.870 0.024 0.000 1.209 163 L CA -0.943 53.910 54.840 0.022 0.000 0.817 163 L CB 0.366 42.437 42.059 0.020 0.000 1.106 163 L HN 0.369 nan 8.230 nan 0.000 0.479 164 H N 0.195 119.256 119.070 -0.015 0.000 2.948 164 H HA -0.004 4.555 4.556 0.007 0.000 0.351 164 H C 0.840 176.148 175.328 -0.033 0.000 1.079 164 H CA 0.740 56.778 56.048 -0.017 0.000 1.407 164 H CB 1.218 30.978 29.762 -0.003 0.000 1.373 164 H HN 0.684 nan 8.280 nan 0.000 0.605 165 A N 3.543 126.255 122.820 -0.179 0.000 2.070 165 A HA -0.178 4.146 4.320 0.007 0.000 0.220 165 A C 1.477 179.093 177.584 0.053 0.000 1.159 165 A CA 1.465 53.458 52.037 -0.073 0.000 0.656 165 A CB -0.078 18.846 19.000 -0.127 0.000 0.800 165 A HN 0.794 nan 8.150 nan 0.000 0.453 166 N N -0.356 118.476 118.700 0.219 0.000 2.276 166 N HA 0.114 4.858 4.740 0.007 0.000 0.212 166 N C -0.122 175.418 175.510 0.051 0.000 1.127 166 N CA -0.011 53.127 53.050 0.146 0.000 0.834 166 N CB 0.395 38.986 38.487 0.174 0.000 1.014 166 N HN 0.222 nan 8.380 nan 0.000 0.491 167 V N 1.646 121.589 119.914 0.049 0.000 2.521 167 V HA 0.062 4.186 4.120 0.007 0.000 0.286 167 V C -0.217 175.841 176.094 -0.060 0.000 1.034 167 V CA -0.448 61.845 62.300 -0.011 0.000 1.045 167 V CB 0.227 32.066 31.823 0.027 0.000 0.974 167 V HN 0.155 nan 8.190 nan 0.000 0.480 168 N N 6.416 125.026 118.700 -0.149 0.000 2.405 168 N HA 0.253 4.997 4.740 0.007 0.000 0.260 168 N C -0.486 174.992 175.510 -0.054 0.000 1.152 168 N CA 0.223 53.178 53.050 -0.158 0.000 0.948 168 N CB 0.505 38.842 38.487 -0.250 0.000 1.111 168 N HN 0.644 nan 8.380 nan 0.000 0.485 169 K N 2.146 122.433 120.400 -0.190 0.000 2.123 169 K HA 0.409 4.733 4.320 0.007 0.000 0.259 169 K C -0.959 175.373 176.600 -0.448 0.000 0.960 169 K CA -0.567 55.643 56.287 -0.128 0.000 0.872 169 K CB 1.323 33.799 32.500 -0.040 0.000 1.079 169 K HN 0.364 nan 8.250 nan 0.000 0.440 170 Y N 0.305 120.656 120.300 0.086 0.000 2.346 170 Y HA 0.253 4.807 4.550 0.006 0.000 0.332 170 Y C -0.565 175.348 175.900 0.023 0.000 0.985 170 Y CA -0.971 57.194 58.100 0.110 0.000 1.112 170 Y CB 1.671 40.266 38.460 0.225 0.000 1.170 170 Y HN 0.532 nan 8.280 nan 0.000 0.447 171 C N 6.494 125.813 119.300 0.031 0.000 2.264 171 C HA 0.596 5.060 4.460 0.007 0.000 0.322 171 C C 0.001 174.890 174.990 -0.169 0.000 1.210 171 C CA -0.783 58.145 59.018 -0.150 0.000 1.539 171 C CB -1.479 26.028 27.740 -0.389 0.000 2.167 171 C HN 0.786 nan 8.230 nan 0.000 0.463 172 I N 7.381 127.856 120.570 -0.157 0.000 2.256 172 I HA 0.224 4.398 4.170 0.007 0.000 0.294 172 I C -0.664 175.442 176.117 -0.018 0.000 1.127 172 I CA -0.080 61.143 61.300 -0.129 0.000 1.247 172 I CB -0.168 37.652 38.000 -0.301 0.000 1.460 172 I HN 0.523 nan 8.210 nan 0.000 0.511 173 Y N 5.531 125.844 120.300 0.022 0.000 2.323 173 Y HA 0.341 4.898 4.550 0.010 0.000 0.331 173 Y C 0.852 176.745 175.900 -0.011 0.000 1.092 173 Y CA -1.715 56.394 58.100 0.016 0.000 1.150 173 Y CB 1.350 39.833 38.460 0.037 0.000 1.200 173 Y HN 0.470 nan 8.280 nan 0.000 0.472 174 M N 2.284 121.970 119.600 0.144 0.000 2.206 174 M HA -0.290 4.194 4.480 0.007 0.000 0.197 174 M C 0.035 176.313 176.300 -0.036 0.000 0.375 174 M CA 0.525 55.838 55.300 0.022 0.000 0.410 174 M CB -0.425 32.191 32.600 0.027 0.000 1.204 174 M HN 0.635 nan 8.290 nan 0.000 0.932 175 Q N -0.537 119.166 119.800 -0.160 0.000 2.220 175 Q HA 0.359 4.703 4.340 0.007 0.000 0.205 175 Q C 1.219 176.722 176.000 -0.828 0.000 0.865 175 Q CA 0.900 56.443 55.803 -0.432 0.000 0.960 175 Q CB 0.818 29.331 28.738 -0.374 0.000 1.097 175 Q HN 0.824 nan 8.270 nan 0.000 0.493 179 A N 1.910 124.477 122.820 -0.422 0.000 2.024 179 A HA 0.044 4.368 4.320 0.007 0.000 0.220 179 A C 2.242 179.698 177.584 -0.215 0.000 1.164 179 A CA 2.050 53.897 52.037 -0.317 0.000 0.643 179 A CB -1.305 17.470 19.000 -0.377 0.000 0.806 179 A HN 0.779 nan 8.150 nan 0.000 0.451 180 G N -0.968 107.704 108.800 -0.212 0.000 2.471 180 G HA2 0.115 4.079 3.960 0.007 0.000 0.219 180 G HA3 0.115 4.079 3.960 0.007 0.000 0.219 180 G C 1.329 176.150 174.900 -0.132 0.000 1.125 180 G CA 1.134 46.133 45.100 -0.168 0.000 0.775 180 G HN 0.659 nan 8.290 nan 0.000 0.548 181 G N 0.106 108.844 108.800 -0.104 0.000 2.459 181 G HA2 -0.016 3.948 3.960 0.007 0.000 0.213 181 G HA3 -0.016 3.948 3.960 0.007 0.000 0.213 181 G C 1.771 176.657 174.900 -0.022 0.000 1.155 181 G CA 1.374 46.434 45.100 -0.067 0.000 0.811 181 G HN 0.323 nan 8.290 nan 0.000 0.534 182 T N 1.720 116.280 114.554 0.010 0.000 2.759 182 T HA -0.174 4.180 4.350 0.007 0.000 0.269 182 T C 2.696 177.378 174.700 -0.030 0.000 1.042 182 T CA 1.812 63.946 62.100 0.055 0.000 1.140 182 T CB -0.475 68.430 68.868 0.062 0.000 0.864 182 T HN 0.311 nan 8.240 nan 0.000 0.455 183 V N -0.257 119.562 119.914 -0.160 0.000 2.490 183 V HA -0.106 4.018 4.120 0.007 0.000 0.250 183 V C 2.270 178.308 176.094 -0.093 0.000 1.061 183 V CA 1.217 63.393 62.300 -0.207 0.000 1.064 183 V CB -0.930 30.753 31.823 -0.233 0.000 0.670 183 V HN 0.278 nan 8.190 nan 0.000 0.461 184 M N 0.445 120.004 119.600 -0.070 0.000 2.254 184 M HA -0.003 4.481 4.480 0.007 0.000 0.265 184 M C 2.391 178.681 176.300 -0.016 0.000 1.066 184 M CA 1.965 57.230 55.300 -0.057 0.000 1.123 184 M CB -1.280 31.279 32.600 -0.068 0.000 1.388 184 M HN 0.464 nan 8.290 nan 0.000 0.425 185 R N -0.517 120.004 120.500 0.036 0.000 2.075 185 R HA -0.164 4.180 4.340 0.007 0.000 0.232 185 R C 2.094 178.442 176.300 0.079 0.000 1.126 185 R CA 1.470 57.606 56.100 0.061 0.000 0.963 185 R CB -0.173 30.187 30.300 0.100 0.000 0.858 185 R HN 0.163 nan 8.270 nan 0.000 0.435 186 Y N 0.214 120.446 120.300 -0.114 0.000 2.133 186 Y HA -0.064 4.491 4.550 0.007 0.000 0.287 186 Y C 2.414 178.168 175.900 -0.245 0.000 1.134 186 Y CA 1.334 59.327 58.100 -0.179 0.000 1.133 186 Y CB -0.718 37.625 38.460 -0.196 0.000 0.987 186 Y HN 0.218 nan 8.280 nan 0.000 0.502 187 A N 0.020 122.822 122.820 -0.030 0.000 1.940 187 A HA -0.267 4.057 4.320 0.007 0.000 0.219 187 A C 2.294 179.796 177.584 -0.137 0.000 1.176 187 A CA 2.004 53.964 52.037 -0.128 0.000 0.631 187 A CB -0.723 18.206 19.000 -0.117 0.000 0.814 187 A HN 0.460 nan 8.150 nan 0.000 0.446 188 K N -0.457 119.888 120.400 -0.093 0.000 1.991 188 K HA -0.224 4.100 4.320 0.007 0.000 0.212 188 K C 1.365 177.903 176.600 -0.104 0.000 1.049 188 K CA 1.894 58.131 56.287 -0.083 0.000 0.932 188 K CB -0.284 32.184 32.500 -0.054 0.000 0.717 188 K HN 0.362 nan 8.250 nan 0.000 0.441 189 D N 0.540 120.870 120.400 -0.117 0.000 2.144 189 D HA -0.118 4.526 4.640 0.007 0.000 0.200 189 D C 1.962 178.166 176.300 -0.160 0.000 0.978 189 D CA 0.748 54.674 54.000 -0.123 0.000 0.833 189 D CB -0.059 40.665 40.800 -0.127 0.000 0.961 189 D HN 0.131 nan 8.370 nan 0.000 0.470 190 L N 0.928 122.006 121.223 -0.240 0.000 2.056 190 L HA -0.043 4.301 4.340 0.007 0.000 0.207 190 L C 2.424 179.062 176.870 -0.387 0.000 1.078 190 L CA 1.237 55.856 54.840 -0.368 0.000 0.749 190 L CB -1.161 40.570 42.059 -0.546 0.000 0.901 190 L HN -0.054 nan 8.230 nan 0.000 0.433 191 A N -0.929 121.719 122.820 -0.287 0.000 1.897 191 A HA -0.152 4.172 4.320 0.007 0.000 0.215 191 A C 2.227 179.737 177.584 -0.124 0.000 1.181 191 A CA 1.276 53.190 52.037 -0.206 0.000 0.620 191 A CB -0.414 18.492 19.000 -0.156 0.000 0.821 191 A HN 0.461 nan 8.150 nan 0.000 0.443 192 E N -0.621 119.518 120.200 -0.103 0.000 2.208 192 E HA -0.139 4.215 4.350 0.007 0.000 0.193 192 E C 1.348 177.918 176.600 -0.050 0.000 0.988 192 E CA 1.007 57.370 56.400 -0.063 0.000 0.828 192 E CB -0.105 29.564 29.700 -0.052 0.000 0.763 192 E HN 0.589 nan 8.360 nan 0.000 0.478 193 N N 0.462 119.125 118.700 -0.062 0.000 2.336 193 N HA -0.002 4.742 4.740 0.007 0.000 0.189 193 N C -0.875 174.627 175.510 -0.015 0.000 1.113 193 N CA 0.158 53.188 53.050 -0.034 0.000 0.858 193 N CB 0.465 38.933 38.487 -0.031 0.000 0.970 193 N HN -0.030 nan 8.380 nan 0.000 0.471 194 N N 0.743 119.427 118.700 -0.026 0.000 2.540 194 N HA 0.099 4.843 4.740 0.007 0.000 0.275 194 N C -1.208 174.311 175.510 0.015 0.000 1.053 194 N CA -0.445 52.614 53.050 0.015 0.000 0.876 194 N CB 1.844 40.369 38.487 0.064 0.000 1.284 194 N HN 0.136 nan 8.380 nan 0.000 0.518 195 R N 0.640 121.153 120.500 0.022 0.000 2.484 195 R HA 0.154 4.497 4.340 0.007 0.000 0.293 195 R C 1.138 177.459 176.300 0.036 0.000 1.023 195 R CA 1.568 57.681 56.100 0.022 0.000 1.037 195 R CB 0.018 30.329 30.300 0.019 0.000 0.951 195 R HN 0.849 nan 8.270 nan 0.000 0.418 196 G N 2.168 110.991 108.800 0.037 0.000 2.225 196 G HA2 -0.342 3.622 3.960 0.007 0.000 0.254 196 G HA3 -0.342 3.622 3.960 0.007 0.000 0.254 196 G C 0.146 175.092 174.900 0.076 0.000 0.988 196 G CA 0.100 45.233 45.100 0.054 0.000 0.625 196 G HN 0.939 nan 8.290 nan 0.000 0.527 197 A N 0.541 123.400 122.820 0.066 0.000 2.520 197 A HA 0.604 4.928 4.320 0.007 0.000 0.245 197 A C 0.641 178.247 177.584 0.036 0.000 1.072 197 A CA 0.461 52.548 52.037 0.083 0.000 0.761 197 A CB 0.239 19.246 19.000 0.012 0.000 1.004 197 A HN 0.366 nan 8.150 nan 0.000 0.499 198 R N 2.353 122.892 120.500 0.065 0.000 2.435 198 R HA 0.388 4.732 4.340 0.007 0.000 0.308 198 R C -1.392 174.858 176.300 -0.083 0.000 0.975 198 R CA -0.533 55.538 56.100 -0.049 0.000 0.867 198 R CB 1.361 31.659 30.300 -0.004 0.000 1.171 198 R HN 0.463 nan 8.270 nan 0.000 0.470 199 V N 4.604 124.427 119.914 -0.152 0.000 2.406 199 V HA 0.272 4.396 4.120 0.007 0.000 0.272 199 V C 0.110 176.094 176.094 -0.183 0.000 1.043 199 V CA -0.865 61.365 62.300 -0.117 0.000 0.915 199 V CB 1.409 33.137 31.823 -0.159 0.000 0.988 199 V HN 0.444 nan 8.190 nan 0.000 0.466 200 L N 7.268 128.419 121.223 -0.120 0.000 2.262 200 L HA 0.559 4.903 4.340 0.007 0.000 0.288 200 L C -0.276 176.538 176.870 -0.095 0.000 1.035 200 L CA 0.255 55.008 54.840 -0.144 0.000 0.820 200 L CB 1.351 43.346 42.059 -0.106 0.000 1.204 200 L HN 0.435 nan 8.230 nan 0.000 0.424 201 V N 6.158 125.988 119.914 -0.140 0.000 2.439 201 V HA 0.535 4.659 4.120 0.007 0.000 0.282 201 V C -0.351 175.632 176.094 -0.184 0.000 1.039 201 V CA -0.473 61.736 62.300 -0.152 0.000 0.913 201 V CB 1.718 33.440 31.823 -0.168 0.000 0.983 201 V HN 0.541 nan 8.190 nan 0.000 0.460 202 V N 4.326 124.091 119.914 -0.248 0.000 2.482 202 V HA 0.365 4.489 4.120 0.007 0.000 0.295 202 V C -0.490 175.235 176.094 -0.614 0.000 1.026 202 V CA -0.480 61.596 62.300 -0.373 0.000 0.856 202 V CB 1.770 33.401 31.823 -0.319 0.000 1.001 202 V HN 0.937 nan 8.190 nan 0.000 0.424 203 C N 4.733 123.760 119.300 -0.455 0.000 2.281 203 C HA 0.916 5.380 4.460 0.007 0.000 0.323 203 C C 0.525 175.307 174.990 -0.346 0.000 1.270 203 C CA -0.494 58.273 59.018 -0.419 0.000 1.559 203 C CB 0.258 27.842 27.740 -0.260 0.000 2.239 203 C HN 1.009 nan 8.230 nan 0.000 0.488 204 A N 3.862 126.464 122.820 -0.362 0.000 2.422 204 A HA 0.873 5.197 4.320 0.007 0.000 0.302 204 A C -1.077 176.472 177.584 -0.058 0.000 1.041 204 A CA -0.402 51.543 52.037 -0.154 0.000 0.708 204 A CB 1.119 20.083 19.000 -0.060 0.000 1.257 204 A HN 0.755 nan 8.150 nan 0.000 0.414 205 E N 1.950 122.129 120.200 -0.034 0.000 2.292 205 E HA 0.457 4.811 4.350 0.007 0.000 0.272 205 E C -1.628 174.973 176.600 0.002 0.000 0.881 205 E CA -0.452 55.932 56.400 -0.027 0.000 0.754 205 E CB 2.294 31.945 29.700 -0.081 0.000 1.201 205 E HN 0.551 nan 8.360 nan 0.000 0.425 206 L N 2.329 123.569 121.223 0.027 0.000 2.401 206 L HA 0.198 4.542 4.340 0.007 0.000 0.263 206 L C 1.305 178.220 176.870 0.075 0.000 1.004 206 L CA -0.408 54.473 54.840 0.069 0.000 0.881 206 L CB 1.267 43.376 42.059 0.083 0.000 1.219 206 L HN 0.653 nan 8.230 nan 0.000 0.441 207 T N -1.446 113.178 114.554 0.116 0.000 3.139 207 T HA -0.117 4.237 4.350 0.007 0.000 0.267 207 T C 1.464 176.246 174.700 0.137 0.000 1.164 207 T CA 0.567 62.734 62.100 0.112 0.000 1.075 207 T CB -0.139 68.842 68.868 0.189 0.000 0.904 207 T HN 0.558 nan 8.240 nan 0.000 0.540 208 I N -0.159 120.513 120.570 0.170 0.000 2.756 208 I HA -0.033 4.141 4.170 0.007 0.000 0.262 208 I C 2.105 178.201 176.117 -0.035 0.000 1.225 208 I CA 0.805 62.134 61.300 0.049 0.000 1.472 208 I CB -0.159 37.856 38.000 0.024 0.000 1.094 208 I HN 0.269 nan 8.210 nan 0.000 0.454 209 M N 0.400 119.990 119.600 -0.017 0.000 2.374 209 M HA -0.009 4.475 4.480 0.007 0.000 0.264 209 M C 1.589 177.860 176.300 -0.047 0.000 1.067 209 M CA 1.661 56.935 55.300 -0.043 0.000 1.103 209 M CB -0.598 31.976 32.600 -0.042 0.000 1.402 209 M HN 0.135 nan 8.290 nan 0.000 0.444 210 G N -1.051 107.726 108.800 -0.038 0.000 3.228 210 G HA2 0.265 4.229 3.960 0.007 0.000 0.245 210 G HA3 0.265 4.229 3.960 0.007 0.000 0.245 210 G C -0.223 174.670 174.900 -0.012 0.000 1.051 210 G CA -0.376 44.708 45.100 -0.027 0.000 0.809 210 G HN 0.355 nan 8.290 nan 0.000 0.531 211 L N 2.489 123.695 121.223 -0.027 0.000 2.410 211 L HA 0.600 4.944 4.340 0.007 0.000 0.273 211 L C 0.485 177.338 176.870 -0.028 0.000 1.152 211 L CA -0.256 54.567 54.840 -0.028 0.000 0.855 211 L CB 0.289 42.284 42.059 -0.107 0.000 1.129 211 L HN 0.438 nan 8.230 nan 0.000 0.463 212 R N 4.044 124.567 120.500 0.039 0.000 2.741 212 R HA 0.814 5.158 4.340 0.007 0.000 0.274 212 R C -1.329 175.020 176.300 0.082 0.000 1.029 212 R CA -0.629 55.486 56.100 0.026 0.000 0.880 212 R CB 0.495 30.778 30.300 -0.028 0.000 1.264 212 R HN 0.655 nan 8.270 nan 0.000 0.465 213 A N 1.747 124.573 122.820 0.010 0.000 2.445 213 A HA 0.424 4.748 4.320 0.007 0.000 0.242 213 A C -2.001 175.529 177.584 -0.089 0.000 1.075 213 A CA -1.203 50.742 52.037 -0.154 0.000 0.777 213 A CB -0.302 18.624 19.000 -0.122 0.000 1.013 213 A HN 0.584 nan 8.150 nan 0.000 0.493 214 P HA 0.161 nan 4.420 nan 0.000 0.274 214 P C -0.951 176.208 177.300 -0.236 0.000 1.231 214 P CA -0.375 62.564 63.100 -0.267 0.000 0.790 214 P CB 0.823 32.198 31.700 -0.542 0.000 0.951 215 N N 1.012 119.606 118.700 -0.177 0.000 2.260 215 N HA 0.091 4.835 4.740 0.007 0.000 0.293 215 N C 0.604 176.060 175.510 -0.091 0.000 1.058 215 N CA -0.441 52.459 53.050 -0.250 0.000 0.824 215 N CB 1.736 39.886 38.487 -0.562 0.000 1.551 215 N HN 0.256 nan 8.380 nan 0.000 0.475 216 E N 0.420 120.578 120.200 -0.071 0.000 2.152 216 E HA -0.100 4.254 4.350 0.007 0.000 0.192 216 E C 0.685 177.300 176.600 0.024 0.000 0.983 216 E CA 1.026 57.425 56.400 -0.002 0.000 0.818 216 E CB 0.253 29.950 29.700 -0.006 0.000 0.758 216 E HN 0.532 nan 8.360 nan 0.000 0.467 217 T N -1.247 113.310 114.554 0.005 0.000 3.100 217 T HA -0.067 4.287 4.350 0.007 0.000 0.253 217 T C 0.390 175.171 174.700 0.135 0.000 1.118 217 T CA 0.356 62.484 62.100 0.047 0.000 1.058 217 T CB 0.038 68.916 68.868 0.016 0.000 0.953 217 T HN 0.188 nan 8.240 nan 0.000 0.515 218 H N 0.515 119.584 119.070 -0.001 0.000 2.535 218 H HA 0.289 4.846 4.556 0.001 0.000 0.232 218 H C 0.912 176.281 175.328 0.068 0.000 1.405 218 H CA -0.448 55.633 56.048 0.055 0.000 1.224 218 H CB 0.303 30.114 29.762 0.082 0.000 1.763 218 H HN 0.156 nan 8.280 nan 0.000 0.529 219 L N 1.457 122.770 121.223 0.150 0.000 2.127 219 L HA -0.172 4.172 4.340 0.007 0.000 0.211 219 L C 2.093 179.034 176.870 0.118 0.000 1.089 219 L CA 2.048 56.962 54.840 0.123 0.000 0.757 219 L CB -0.191 41.947 42.059 0.132 0.000 0.899 219 L HN 0.621 nan 8.230 nan 0.000 0.434 220 D N -1.702 118.768 120.400 0.117 0.000 2.263 220 D HA -0.243 4.401 4.640 0.007 0.000 0.208 220 D C 1.690 178.061 176.300 0.120 0.000 0.971 220 D CA 1.211 55.280 54.000 0.114 0.000 0.867 220 D CB -0.569 40.292 40.800 0.101 0.000 0.929 220 D HN 0.484 nan 8.370 nan 0.000 0.492 221 N N 0.824 119.456 118.700 -0.113 0.000 2.216 221 N HA -0.044 4.700 4.740 0.007 0.000 0.183 221 N C 1.895 177.442 175.510 0.062 0.000 1.017 221 N CA 1.678 54.666 53.050 -0.103 0.000 0.861 221 N CB -0.092 38.001 38.487 -0.657 0.000 0.986 221 N HN 0.182 nan 8.380 nan 0.000 0.428 222 A N 0.306 123.176 122.820 0.083 0.000 1.930 222 A HA -0.021 4.303 4.320 0.007 0.000 0.217 222 A C 2.134 179.915 177.584 0.328 0.000 1.175 222 A CA 0.857 53.011 52.037 0.195 0.000 0.627 222 A CB -0.656 18.492 19.000 0.248 0.000 0.815 222 A HN 0.371 nan 8.150 nan 0.000 0.443 223 I N -0.301 120.411 120.570 0.236 0.000 2.315 223 I HA -0.180 3.994 4.170 0.007 0.000 0.248 223 I C 2.593 178.681 176.117 -0.049 0.000 1.117 223 I CA 1.077 62.454 61.300 0.128 0.000 1.404 223 I CB -0.355 37.719 38.000 0.123 0.000 1.071 223 I HN 0.392 nan 8.210 nan 0.000 0.419 224 G N 0.840 109.605 108.800 -0.059 0.000 2.403 224 G HA2 -0.136 3.828 3.960 0.007 0.000 0.216 224 G HA3 -0.136 3.828 3.960 0.007 0.000 0.216 224 G C 1.652 176.168 174.900 -0.639 0.000 1.154 224 G CA 0.337 45.062 45.100 -0.625 0.000 0.784 224 G HN 0.327 nan 8.290 nan 0.000 0.538 225 I N 1.953 122.392 120.570 -0.217 0.000 2.614 225 I HA -0.131 4.042 4.170 0.007 0.000 0.258 225 I C 2.849 178.882 176.117 -0.140 0.000 1.189 225 I CA 1.234 62.450 61.300 -0.140 0.000 1.462 225 I CB 0.050 37.934 38.000 -0.194 0.000 1.092 225 I HN 0.315 nan 8.210 nan 0.000 0.442 226 S N 0.252 115.891 115.700 -0.101 0.000 2.527 226 S HA 0.083 4.557 4.470 0.007 0.000 0.222 226 S C 1.685 176.068 174.600 -0.362 0.000 0.985 226 S CA 0.330 58.412 58.200 -0.198 0.000 0.921 226 S CB -0.147 62.897 63.200 -0.260 0.000 0.772 226 S HN 0.423 nan 8.310 nan 0.000 0.529 227 L N -0.890 120.064 121.223 -0.449 0.000 2.349 227 L HA 0.431 4.775 4.340 0.007 0.000 0.200 227 L C 0.256 176.901 176.870 -0.376 0.000 1.064 227 L CA -0.047 54.497 54.840 -0.493 0.000 0.821 227 L CB -0.270 41.376 42.059 -0.687 0.000 1.027 227 L HN 0.210 nan 8.230 nan 0.000 0.476 228 F N 0.957 120.805 119.950 -0.170 0.000 2.543 228 F HA 0.367 4.896 4.527 0.004 0.000 0.375 228 F C 0.961 176.711 175.800 -0.083 0.000 1.075 228 F CA -0.478 57.443 58.000 -0.132 0.000 1.225 228 F CB 0.412 39.327 39.000 -0.142 0.000 1.099 228 F HN -0.090 nan 8.300 nan 0.000 0.561 229 G N 2.187 110.990 108.800 0.007 0.000 2.574 229 G HA2 0.433 4.397 3.960 0.007 0.000 0.299 229 G HA3 0.433 4.397 3.960 0.007 0.000 0.299 229 G C -1.765 172.962 174.900 -0.289 0.000 1.298 229 G CA -0.828 44.044 45.100 -0.381 0.000 0.952 229 G HN 0.395 nan 8.290 nan 0.000 0.477 230 D N -0.573 119.560 120.400 -0.444 0.000 2.264 230 D HA 0.645 5.289 4.640 0.007 0.000 0.249 230 D C 0.601 176.818 176.300 -0.139 0.000 1.070 230 D CA 0.608 54.493 54.000 -0.190 0.000 0.912 230 D CB 1.745 42.471 40.800 -0.123 0.000 1.193 230 D HN 0.794 nan 8.370 nan 0.000 0.427 231 G N -1.174 107.583 108.800 -0.070 0.000 2.368 231 G HA2 0.616 4.580 3.960 0.007 0.000 0.293 231 G HA3 0.616 4.580 3.960 0.007 0.000 0.293 231 G C -2.003 172.909 174.900 0.020 0.000 1.467 231 G CA -0.319 44.770 45.100 -0.018 0.000 0.804 231 G HN 0.588 nan 8.290 nan 0.000 0.535 232 A N -1.008 121.868 122.820 0.093 0.000 2.486 232 A HA 1.056 5.380 4.320 0.007 0.000 0.300 232 A C -0.326 177.240 177.584 -0.030 0.000 1.048 232 A CA 0.180 52.217 52.037 0.000 0.000 0.696 232 A CB 1.625 20.595 19.000 -0.051 0.000 1.278 232 A HN 2.490 nan 8.150 nan 0.000 0.405 233 A N 0.702 123.457 122.820 -0.108 0.000 2.393 233 A HA 0.933 5.257 4.320 0.007 0.000 0.306 233 A C -0.331 177.132 177.584 -0.200 0.000 1.050 233 A CA 0.081 52.002 52.037 -0.194 0.000 0.724 233 A CB 1.392 20.312 19.000 -0.133 0.000 1.248 233 A HN 2.489 nan 8.150 nan 0.000 0.424 234 A N 1.635 124.332 122.820 -0.205 0.000 2.414 234 A HA 0.832 5.156 4.320 0.007 0.000 0.306 234 A C -1.400 176.078 177.584 -0.177 0.000 1.054 234 A CA -0.383 51.544 52.037 -0.183 0.000 0.724 234 A CB 0.937 19.845 19.000 -0.153 0.000 1.267 234 A HN 0.913 nan 8.150 nan 0.000 0.418 235 L N 2.199 123.315 121.223 -0.178 0.000 2.388 235 L HA 0.580 4.924 4.340 0.007 0.000 0.264 235 L C -0.687 176.050 176.870 -0.222 0.000 0.998 235 L CA -0.293 54.438 54.840 -0.180 0.000 0.817 235 L CB 1.961 43.923 42.059 -0.163 0.000 1.338 235 L HN 0.526 nan 8.230 nan 0.000 0.414 236 I N 3.515 123.922 120.570 -0.272 0.000 2.339 236 I HA 0.463 4.637 4.170 0.007 0.000 0.290 236 I C -0.390 175.530 176.117 -0.328 0.000 0.994 236 I CA -0.185 60.859 61.300 -0.428 0.000 1.191 236 I CB 1.325 38.866 38.000 -0.765 0.000 1.343 236 I HN 0.478 nan 8.210 nan 0.000 0.458 237 I N 4.975 125.375 120.570 -0.284 0.000 2.509 237 I HA 0.755 4.929 4.170 0.007 0.000 0.293 237 I C 0.230 176.241 176.117 -0.176 0.000 1.020 237 I CA -0.318 60.867 61.300 -0.192 0.000 1.088 237 I CB 2.412 40.322 38.000 -0.150 0.000 1.267 237 I HN 0.660 nan 8.210 nan 0.000 0.430 238 G N 2.884 111.614 108.800 -0.117 0.000 2.673 238 G HA2 0.505 4.469 3.960 0.007 0.000 0.292 238 G HA3 0.505 4.469 3.960 0.007 0.000 0.292 238 G C -1.594 173.281 174.900 -0.041 0.000 1.450 238 G CA -0.399 44.655 45.100 -0.076 0.000 0.837 238 G HN 0.444 nan 8.290 nan 0.000 0.505 239 S N 0.350 116.031 115.700 -0.032 0.000 2.646 239 S HA 0.534 5.008 4.470 0.007 0.000 0.276 239 S C -0.526 174.076 174.600 0.003 0.000 1.222 239 S CA -0.318 57.871 58.200 -0.017 0.000 1.014 239 S CB 0.916 64.102 63.200 -0.023 0.000 0.991 239 S HN 0.715 nan 8.310 nan 0.000 0.533 240 D N 0.627 121.031 120.400 0.006 0.000 3.082 240 D HA -0.097 4.547 4.640 0.007 0.000 0.234 240 D C -2.713 173.602 176.300 0.025 0.000 1.159 240 D CA 0.098 54.106 54.000 0.013 0.000 0.875 240 D CB -1.415 39.392 40.800 0.013 0.000 0.946 240 D HN 0.220 nan 8.370 nan 0.000 0.411 241 P HA 0.102 nan 4.420 nan 0.000 0.268 241 P C 0.589 177.907 177.300 0.030 0.000 1.205 241 P CA -0.213 62.909 63.100 0.036 0.000 0.771 241 P CB 0.566 32.279 31.700 0.022 0.000 0.858 242 I N 4.094 124.687 120.570 0.037 0.000 2.363 242 I HA 0.104 4.278 4.170 0.007 0.000 0.292 242 I C 0.655 176.775 176.117 0.005 0.000 1.075 242 I CA -0.527 60.782 61.300 0.016 0.000 1.333 242 I CB 0.071 38.074 38.000 0.005 0.000 1.415 242 I HN 0.127 nan 8.210 nan 0.000 0.502 243 I N 6.134 126.705 120.570 0.001 0.000 2.668 243 I HA 0.062 4.236 4.170 0.007 0.000 0.285 243 I C 1.462 177.573 176.117 -0.010 0.000 1.168 243 I CA 0.714 62.013 61.300 -0.002 0.000 1.424 243 I CB -0.258 37.741 38.000 -0.001 0.000 1.377 243 I HN 0.992 nan 8.210 nan 0.000 0.560 244 G N 4.491 113.285 108.800 -0.011 0.000 2.217 244 G HA2 -0.236 3.728 3.960 0.007 0.000 0.246 244 G HA3 -0.236 3.728 3.960 0.007 0.000 0.246 244 G C 0.629 175.511 174.900 -0.030 0.000 0.990 244 G CA 0.362 45.451 45.100 -0.018 0.000 0.627 244 G HN 0.449 nan 8.290 nan 0.000 0.522 245 V N -0.022 119.871 119.914 -0.035 0.000 2.948 245 V HA 0.312 4.436 4.120 0.007 0.000 0.234 245 V C 1.155 177.217 176.094 -0.053 0.000 1.205 245 V CA 1.383 63.644 62.300 -0.064 0.000 1.234 245 V CB 0.265 32.033 31.823 -0.092 0.000 1.020 245 V HN 0.411 nan 8.190 nan 0.000 0.491 246 E N 0.770 120.964 120.200 -0.010 0.000 2.248 246 E HA 0.399 4.753 4.350 0.007 0.000 0.272 246 E C -0.493 176.127 176.600 0.034 0.000 1.008 246 E CA -0.486 55.946 56.400 0.052 0.000 0.856 246 E CB 1.639 31.416 29.700 0.128 0.000 1.120 246 E HN 0.120 nan 8.360 nan 0.000 0.397 247 K N 3.181 123.602 120.400 0.035 0.000 2.478 247 K HA 0.247 4.571 4.320 0.007 0.000 0.236 247 K C -2.444 174.098 176.600 -0.096 0.000 1.021 247 K CA -2.171 54.105 56.287 -0.019 0.000 1.010 247 K CB 0.754 33.242 32.500 -0.021 0.000 1.331 247 K HN 0.243 nan 8.250 nan 0.000 0.470 248 P HA 0.027 nan 4.420 nan 0.000 0.271 248 P C -0.209 176.902 177.300 -0.315 0.000 1.226 248 P CA 0.015 63.032 63.100 -0.139 0.000 0.765 248 P CB 1.244 32.906 31.700 -0.063 0.000 0.835 249 M N 2.127 121.455 119.600 -0.454 0.000 3.049 249 M HA 0.222 4.706 4.480 0.007 0.000 0.234 249 M C -0.000 175.800 176.300 -0.834 0.000 1.632 249 M CA 0.944 55.694 55.300 -0.916 0.000 1.259 249 M CB 0.392 32.305 32.600 -1.145 0.000 1.199 249 M HN 0.103 nan 8.290 nan 0.000 0.580 250 F N 1.150 120.983 119.950 -0.195 0.000 2.518 250 F HA 0.356 4.887 4.527 0.007 0.000 0.323 250 F C -0.363 175.394 175.800 -0.072 0.000 1.129 250 F CA -0.994 56.943 58.000 -0.105 0.000 0.920 250 F CB 1.283 40.246 39.000 -0.062 0.000 1.160 250 F HN -0.068 nan 8.300 nan 0.000 0.440 251 E N 4.054 124.323 120.200 0.115 0.000 2.200 251 E HA 0.387 4.741 4.350 0.007 0.000 0.283 251 E C -0.605 176.041 176.600 0.077 0.000 1.015 251 E CA -0.456 55.988 56.400 0.073 0.000 0.819 251 E CB 1.685 31.427 29.700 0.070 0.000 1.081 251 E HN 0.492 nan 8.360 nan 0.000 0.397 252 I N 4.192 124.789 120.570 0.044 0.000 2.256 252 I HA 0.002 4.176 4.170 0.007 0.000 0.294 252 I C 0.991 177.124 176.117 0.027 0.000 1.127 252 I CA -0.177 61.138 61.300 0.026 0.000 1.247 252 I CB 0.465 38.461 38.000 -0.006 0.000 1.460 252 I HN 0.450 nan 8.210 nan 0.000 0.511 253 V N 4.183 124.131 119.914 0.058 0.000 2.446 253 V HA -0.091 4.033 4.120 0.007 0.000 0.244 253 V C 0.707 176.822 176.094 0.035 0.000 1.039 253 V CA 0.890 63.239 62.300 0.082 0.000 1.045 253 V CB 0.311 32.271 31.823 0.229 0.000 0.681 253 V HN 0.834 nan 8.190 nan 0.000 0.459 254 C N 0.730 120.031 119.300 0.002 0.000 2.782 254 C HA 0.654 5.118 4.460 0.007 0.000 0.328 254 C C -0.282 174.684 174.990 -0.040 0.000 1.145 254 C CA -0.112 58.888 59.018 -0.031 0.000 1.358 254 C CB 0.901 28.603 27.740 -0.064 0.000 1.841 254 C HN 0.578 nan 8.230 nan 0.000 0.477 255 T N 2.361 116.896 114.554 -0.030 0.000 2.949 255 T HA 0.620 4.974 4.350 0.007 0.000 0.300 255 T C -1.257 173.433 174.700 -0.017 0.000 0.988 255 T CA -0.649 61.436 62.100 -0.025 0.000 0.993 255 T CB 0.911 69.769 68.868 -0.018 0.000 0.984 255 T HN 0.774 nan 8.240 nan 0.000 0.442 256 K N 2.398 122.790 120.400 -0.014 0.000 2.422 256 K HA 0.448 4.772 4.320 0.007 0.000 0.251 256 K C -0.965 175.632 176.600 -0.006 0.000 0.933 256 K CA -0.816 55.467 56.287 -0.007 0.000 0.798 256 K CB 3.162 35.661 32.500 -0.002 0.000 1.238 256 K HN 0.655 nan 8.250 nan 0.000 0.428 257 Q N 1.716 121.510 119.800 -0.010 0.000 2.293 257 Q HA 0.329 4.673 4.340 0.007 0.000 0.261 257 Q C -1.238 174.740 176.000 -0.037 0.000 0.960 257 Q CA -0.312 55.472 55.803 -0.032 0.000 0.882 257 Q CB 1.598 30.316 28.738 -0.032 0.000 1.275 257 Q HN 0.550 nan 8.270 nan 0.000 0.445 258 T N 2.512 117.038 114.554 -0.047 0.000 2.861 258 T HA 0.421 4.775 4.350 0.007 0.000 0.287 258 T C -0.899 173.772 174.700 -0.049 0.000 1.003 258 T CA -0.497 61.586 62.100 -0.029 0.000 0.977 258 T CB 1.570 70.442 68.868 0.006 0.000 0.996 258 T HN 0.378 nan 8.240 nan 0.000 0.448 259 V N 4.001 123.893 119.914 -0.037 0.000 2.427 259 V HA 0.456 4.580 4.120 0.007 0.000 0.286 259 V C -0.011 176.078 176.094 -0.008 0.000 1.034 259 V CA -0.810 61.469 62.300 -0.035 0.000 0.893 259 V CB 1.342 33.147 31.823 -0.030 0.000 0.982 259 V HN 0.775 nan 8.190 nan 0.000 0.452 260 I N 8.047 128.617 120.570 0.000 0.000 2.312 260 I HA 0.299 4.473 4.170 0.007 0.000 0.291 260 I C -1.893 174.229 176.117 0.008 0.000 1.031 260 I CA -1.740 59.566 61.300 0.010 0.000 1.293 260 I CB 1.573 39.584 38.000 0.017 0.000 1.403 260 I HN 0.446 nan 8.210 nan 0.000 0.484 261 P HA 0.027 nan 4.420 nan 0.000 0.269 261 P C -0.496 176.807 177.300 0.005 0.000 1.215 261 P CA 0.038 63.141 63.100 0.005 0.000 0.780 261 P CB 0.437 32.140 31.700 0.005 0.000 0.898 262 N N -0.674 118.027 118.700 0.001 0.000 2.747 262 N HA -0.133 4.611 4.740 0.007 0.000 0.249 262 N C 0.265 175.775 175.510 0.000 0.000 1.107 262 N CA 1.601 54.650 53.050 -0.001 0.000 0.707 262 N CB -2.410 36.077 38.487 -0.000 0.000 1.054 262 N HN 0.703 nan 8.380 nan 0.000 0.555 263 T N -4.337 110.219 114.554 0.004 0.000 3.393 263 T HA 0.225 4.579 4.350 0.007 0.000 0.298 263 T C 0.948 175.656 174.700 0.013 0.000 1.004 263 T CA -0.202 61.906 62.100 0.012 0.000 0.956 263 T CB 0.968 69.850 68.868 0.023 0.000 1.182 263 T HN 0.218 nan 8.240 nan 0.000 0.497 264 E N 2.169 122.363 120.200 -0.010 0.000 2.153 264 E HA -0.196 4.158 4.350 0.007 0.000 0.194 264 E C 1.083 177.632 176.600 -0.084 0.000 0.988 264 E CA 1.840 58.224 56.400 -0.027 0.000 0.811 264 E CB -0.051 29.622 29.700 -0.044 0.000 0.746 264 E HN 0.825 nan 8.360 nan 0.000 0.466 265 D N -1.007 119.328 120.400 -0.109 0.000 2.328 265 D HA -0.051 4.593 4.640 0.007 0.000 0.226 265 D C 1.469 177.820 176.300 0.085 0.000 1.066 265 D CA 0.047 53.943 54.000 -0.172 0.000 0.861 265 D CB 0.511 41.222 40.800 -0.148 0.000 0.912 265 D HN 0.039 nan 8.370 nan 0.000 0.521 266 V N 0.156 120.130 119.914 0.100 0.000 2.346 266 V HA 0.055 4.179 4.120 0.007 0.000 0.244 266 V C 1.051 177.242 176.094 0.160 0.000 1.037 266 V CA 0.778 63.151 62.300 0.121 0.000 1.029 266 V CB -0.136 31.734 31.823 0.079 0.000 0.663 266 V HN 0.263 nan 8.190 nan 0.000 0.454 267 I N 0.719 121.403 120.570 0.190 0.000 2.468 267 I HA 0.431 4.605 4.170 0.007 0.000 0.284 267 I C -0.922 175.336 176.117 0.236 0.000 1.038 267 I CA -0.441 60.957 61.300 0.164 0.000 1.083 267 I CB 1.370 39.496 38.000 0.210 0.000 1.223 267 I HN 0.494 nan 8.210 nan 0.000 0.443 268 H N 5.025 124.087 119.070 -0.013 0.000 2.954 268 H HA 0.814 5.375 4.556 0.007 0.000 0.361 268 H C -1.903 173.352 175.328 -0.121 0.000 1.122 268 H CA -1.052 54.968 56.048 -0.047 0.000 1.217 268 H CB 1.601 31.330 29.762 -0.055 0.000 1.776 268 H HN 0.286 nan 8.280 nan 0.000 0.533 269 L N 3.537 124.681 121.223 -0.132 0.000 2.386 269 L HA 0.425 4.769 4.340 0.007 0.000 0.271 269 L C -0.732 176.000 176.870 -0.230 0.000 0.993 269 L CA -0.646 54.113 54.840 -0.136 0.000 0.819 269 L CB 1.912 44.015 42.059 0.074 0.000 1.294 269 L HN 0.748 nan 8.230 nan 0.000 0.414 270 H N 2.838 122.035 119.070 0.212 0.000 2.589 270 H HA 0.445 5.003 4.556 0.004 0.000 0.351 270 H C -1.072 174.318 175.328 0.103 0.000 1.074 270 H CA -0.853 55.289 56.048 0.158 0.000 1.203 270 H CB 2.706 32.579 29.762 0.185 0.000 1.558 270 H HN 0.348 nan 8.280 nan 0.000 0.522 271 L N 4.596 125.924 121.223 0.176 0.000 2.268 271 L HA 0.265 4.609 4.340 0.007 0.000 0.289 271 L C -0.076 176.839 176.870 0.076 0.000 1.064 271 L CA -0.151 54.739 54.840 0.084 0.000 0.824 271 L CB -0.285 41.793 42.059 0.030 0.000 1.202 271 L HN 0.445 nan 8.230 nan 0.000 0.433 272 R N 2.934 123.472 120.500 0.064 0.000 3.006 272 R HA 0.343 4.687 4.340 0.007 0.000 0.235 272 R C 0.657 176.964 176.300 0.011 0.000 1.362 272 R CA -0.735 55.390 56.100 0.043 0.000 1.067 272 R CB 0.296 30.632 30.300 0.060 0.000 1.396 272 R HN 0.493 nan 8.270 nan 0.000 0.504 273 E N 0.514 120.716 120.200 0.003 0.000 2.409 273 E HA -0.095 4.259 4.350 0.007 0.000 0.198 273 E C 0.578 177.166 176.600 -0.021 0.000 1.024 273 E CA 1.499 57.894 56.400 -0.008 0.000 0.861 273 E CB 0.081 29.777 29.700 -0.006 0.000 0.788 273 E HN 0.629 nan 8.360 nan 0.000 0.521 274 T N -2.653 111.884 114.554 -0.028 0.000 3.145 274 T HA 0.467 4.821 4.350 0.007 0.000 0.255 274 T C 0.828 175.494 174.700 -0.057 0.000 1.039 274 T CA -0.115 61.951 62.100 -0.057 0.000 0.928 274 T CB 0.636 69.446 68.868 -0.096 0.000 1.029 274 T HN 0.238 nan 8.240 nan 0.000 0.554 275 G N 1.891 110.671 108.800 -0.034 0.000 2.545 275 G HA2 -0.103 3.860 3.960 0.007 0.000 0.216 275 G HA3 -0.103 3.860 3.960 0.007 0.000 0.216 275 G C -0.524 174.372 174.900 -0.007 0.000 1.314 275 G CA -0.386 44.695 45.100 -0.032 0.000 0.906 275 G HN 0.626 nan 8.290 nan 0.000 0.563 276 M N 1.109 120.703 119.600 -0.009 0.000 2.143 276 M HA 0.629 5.113 4.480 0.007 0.000 0.348 276 M C 0.354 176.678 176.300 0.040 0.000 1.375 276 M CA -0.130 55.183 55.300 0.021 0.000 1.124 276 M CB 0.499 33.096 32.600 -0.004 0.000 1.669 276 M HN 0.467 nan 8.290 nan 0.000 0.469 277 M N 5.929 125.579 119.600 0.082 0.000 2.084 277 M HA 0.274 4.758 4.480 0.007 0.000 0.351 277 M C -1.033 175.275 176.300 0.013 0.000 1.240 277 M CA -0.221 55.113 55.300 0.057 0.000 1.083 277 M CB -0.019 32.686 32.600 0.175 0.000 1.593 277 M HN 0.615 nan 8.290 nan 0.000 0.463 278 F N 4.797 124.606 119.950 -0.234 0.000 2.408 278 F HA 0.532 5.061 4.527 0.002 0.000 0.344 278 F C -1.550 174.014 175.800 -0.393 0.000 1.112 278 F CA -0.543 57.338 58.000 -0.199 0.000 1.096 278 F CB 0.702 39.687 39.000 -0.027 0.000 1.129 278 F HN 0.432 nan 8.300 nan 0.000 0.486 279 Y N 6.539 126.350 120.300 -0.815 0.000 2.406 279 Y HA 0.629 5.182 4.550 0.005 0.000 0.340 279 Y C -1.273 174.102 175.900 -0.874 0.000 0.975 279 Y CA -1.113 56.568 58.100 -0.698 0.000 1.056 279 Y CB 1.946 39.908 38.460 -0.831 0.000 1.210 279 Y HN 0.610 nan 8.280 nan 0.000 0.448 280 L N 2.404 123.391 121.223 -0.393 0.000 2.470 280 L HA 0.661 5.005 4.340 0.007 0.000 0.268 280 L C -0.556 176.318 176.870 0.006 0.000 0.964 280 L CA -0.279 54.433 54.840 -0.214 0.000 0.839 280 L CB 2.159 44.101 42.059 -0.195 0.000 1.276 280 L HN 0.561 nan 8.230 nan 0.000 0.403 281 S N 2.768 118.500 115.700 0.053 0.000 2.610 281 S HA 0.378 4.852 4.470 0.007 0.000 0.273 281 S C 0.986 175.623 174.600 0.063 0.000 1.274 281 S CA -0.303 57.941 58.200 0.072 0.000 1.023 281 S CB 0.992 64.238 63.200 0.076 0.000 0.962 281 S HN 0.778 nan 8.310 nan 0.000 0.523 282 K N 2.336 122.772 120.400 0.059 0.000 2.283 282 K HA 0.001 4.325 4.320 0.007 0.000 0.202 282 K C 1.665 178.287 176.600 0.038 0.000 1.048 282 K CA 1.001 57.318 56.287 0.050 0.000 0.948 282 K CB -0.273 32.255 32.500 0.048 0.000 0.742 282 K HN 0.716 nan 8.250 nan 0.000 0.458 283 G N 1.007 109.830 108.800 0.037 0.000 3.026 283 G HA2 -0.129 3.835 3.960 0.007 0.000 0.208 283 G HA3 -0.129 3.835 3.960 0.007 0.000 0.208 283 G C 1.336 176.248 174.900 0.020 0.000 1.169 283 G CA 0.339 45.454 45.100 0.025 0.000 0.788 283 G HN 0.318 nan 8.290 nan 0.000 0.533 284 S N 1.475 117.193 115.700 0.030 0.000 2.368 284 S HA -0.035 4.439 4.470 0.007 0.000 0.225 284 S C 0.118 174.707 174.600 -0.018 0.000 1.030 284 S CA 1.073 59.289 58.200 0.026 0.000 0.999 284 S CB -0.910 62.329 63.200 0.065 0.000 0.844 284 S HN 0.270 nan 8.310 nan 0.000 0.459 285 P HA -0.033 nan 4.420 nan 0.000 0.216 285 P C 2.037 179.293 177.300 -0.074 0.000 1.153 285 P CA 1.185 64.247 63.100 -0.063 0.000 0.844 285 P CB -0.204 31.473 31.700 -0.038 0.000 0.787 286 M N -2.324 117.250 119.600 -0.042 0.000 2.254 286 M HA 0.005 4.489 4.480 0.007 0.000 0.265 286 M C 1.547 177.823 176.300 -0.040 0.000 1.066 286 M CA 1.973 57.250 55.300 -0.038 0.000 1.123 286 M CB -2.432 30.156 32.600 -0.019 0.000 1.388 286 M HN -0.193 nan 8.290 nan 0.000 0.425 287 T N 2.274 116.809 114.554 -0.032 0.000 2.777 287 T HA 0.047 4.401 4.350 0.007 0.000 0.266 287 T C 2.120 176.793 174.700 -0.045 0.000 1.040 287 T CA 1.443 63.529 62.100 -0.023 0.000 1.141 287 T CB -0.254 68.612 68.868 -0.003 0.000 0.868 287 T HN 0.334 nan 8.240 nan 0.000 0.444 288 I N 1.033 121.548 120.570 -0.091 0.000 2.202 288 I HA -0.155 4.019 4.170 0.007 0.000 0.242 288 I C 2.658 178.680 176.117 -0.158 0.000 1.091 288 I CA 0.962 62.160 61.300 -0.169 0.000 1.368 288 I CB -0.288 37.479 38.000 -0.389 0.000 1.058 288 I HN 0.169 nan 8.210 nan 0.000 0.410 289 S N 0.857 116.470 115.700 -0.145 0.000 2.382 289 S HA -0.122 4.352 4.470 0.007 0.000 0.228 289 S C 1.661 176.222 174.600 -0.066 0.000 1.027 289 S CA 1.131 59.265 58.200 -0.109 0.000 0.991 289 S CB -0.361 62.783 63.200 -0.093 0.000 0.823 289 S HN 0.440 nan 8.310 nan 0.000 0.469 290 N N 1.787 120.459 118.700 -0.046 0.000 2.512 290 N HA 0.061 4.805 4.740 0.007 0.000 0.183 290 N C 0.816 176.320 175.510 -0.010 0.000 1.073 290 N CA 0.597 53.634 53.050 -0.023 0.000 0.911 290 N CB -0.197 38.281 38.487 -0.014 0.000 0.964 290 N HN 0.472 nan 8.380 nan 0.000 0.447 291 N N -0.565 118.127 118.700 -0.013 0.000 2.166 291 N HA 0.025 4.769 4.740 0.007 0.000 0.213 291 N C 1.389 176.910 175.510 0.018 0.000 1.222 291 N CA 0.009 53.063 53.050 0.008 0.000 0.900 291 N CB 0.968 39.464 38.487 0.015 0.000 1.055 291 N HN -0.067 nan 8.380 nan 0.000 0.515 292 V N 1.975 121.891 119.914 0.002 0.000 2.407 292 V HA -0.200 3.924 4.120 0.007 0.000 0.248 292 V C 2.266 178.346 176.094 -0.023 0.000 1.055 292 V CA 1.949 64.264 62.300 0.025 0.000 1.049 292 V CB -0.131 31.707 31.823 0.025 0.000 0.662 292 V HN 0.254 nan 8.190 nan 0.000 0.455 293 E N -0.364 119.798 120.200 -0.063 0.000 2.110 293 E HA -0.174 4.179 4.350 0.007 0.000 0.193 293 E C 2.154 178.781 176.600 0.045 0.000 0.988 293 E CA 1.268 57.622 56.400 -0.077 0.000 0.804 293 E CB -0.302 29.398 29.700 0.000 0.000 0.745 293 E HN 0.687 nan 8.360 nan 0.000 0.458 294 A N 0.094 122.950 122.820 0.059 0.000 1.969 294 A HA -0.167 4.157 4.320 0.007 0.000 0.218 294 A C 2.366 180.005 177.584 0.090 0.000 1.169 294 A CA 1.227 53.314 52.037 0.082 0.000 0.635 294 A CB -0.685 18.351 19.000 0.060 0.000 0.810 294 A HN 0.494 nan 8.150 nan 0.000 0.445 295 C N -0.837 118.509 119.300 0.076 0.000 2.440 295 C HA 0.024 4.488 4.460 0.007 0.000 0.278 295 C C 2.600 177.659 174.990 0.115 0.000 1.295 295 C CA 0.853 59.921 59.018 0.084 0.000 1.738 295 C CB -1.407 26.383 27.740 0.084 0.000 1.987 295 C HN 0.624 nan 8.230 nan 0.000 0.492 296 L N 0.299 121.595 121.223 0.121 0.000 2.072 296 L HA -0.080 4.264 4.340 0.007 0.000 0.205 296 L C 2.387 179.524 176.870 0.446 0.000 1.079 296 L CA 1.407 56.383 54.840 0.228 0.000 0.752 296 L CB -0.523 41.512 42.059 -0.040 0.000 0.906 296 L HN 0.303 nan 8.230 nan 0.000 0.436 297 I N 0.150 120.933 120.570 0.354 0.000 2.286 297 I HA -0.306 3.868 4.170 0.007 0.000 0.248 297 I C 2.267 178.539 176.117 0.258 0.000 1.115 297 I CA 1.450 62.953 61.300 0.338 0.000 1.392 297 I CB -0.307 37.836 38.000 0.238 0.000 1.065 297 I HN 0.320 nan 8.210 nan 0.000 0.418 298 D N 0.590 121.101 120.400 0.184 0.000 2.097 298 D HA -0.172 4.472 4.640 0.007 0.000 0.195 298 D C 2.196 178.560 176.300 0.108 0.000 0.989 298 D CA 1.138 55.211 54.000 0.121 0.000 0.827 298 D CB -0.094 40.755 40.800 0.083 0.000 0.966 298 D HN 0.072 nan 8.370 nan 0.000 0.456 299 V N -0.556 119.422 119.914 0.108 0.000 2.490 299 V HA -0.160 3.964 4.120 0.007 0.000 0.250 299 V C 1.979 178.035 176.094 -0.062 0.000 1.061 299 V CA 1.410 63.712 62.300 0.003 0.000 1.064 299 V CB -0.492 31.300 31.823 -0.051 0.000 0.670 299 V HN 0.174 nan 8.190 nan 0.000 0.461 300 F N 0.286 120.261 119.950 0.041 0.000 2.149 300 F HA -0.017 4.514 4.527 0.006 0.000 0.294 300 F C 2.390 178.174 175.800 -0.026 0.000 1.095 300 F CA 1.601 59.597 58.000 -0.007 0.000 1.276 300 F CB -0.300 38.713 39.000 0.021 0.000 1.023 300 F HN -0.003 nan 8.300 nan 0.000 0.480 301 K N -0.305 120.212 120.400 0.195 0.000 2.211 301 K HA -0.095 4.228 4.320 0.007 0.000 0.203 301 K C 2.032 178.663 176.600 0.052 0.000 1.050 301 K CA 1.318 57.664 56.287 0.100 0.000 0.945 301 K CB -0.307 32.246 32.500 0.088 0.000 0.732 301 K HN 0.096 nan 8.250 nan 0.000 0.451 302 S N 0.719 116.443 115.700 0.041 0.000 2.474 302 S HA -0.072 4.402 4.470 0.007 0.000 0.235 302 S C 1.560 176.160 174.600 -0.001 0.000 0.997 302 S CA 1.185 59.393 58.200 0.014 0.000 0.949 302 S CB 0.077 63.281 63.200 0.006 0.000 0.766 302 S HN 0.262 nan 8.310 nan 0.000 0.517 303 V N -2.510 117.398 119.914 -0.011 0.000 3.176 303 V HA 0.660 4.784 4.120 0.007 0.000 0.332 303 V C 1.082 177.163 176.094 -0.021 0.000 1.414 303 V CA 0.029 62.315 62.300 -0.023 0.000 1.133 303 V CB -0.555 31.241 31.823 -0.046 0.000 1.088 303 V HN 0.359 nan 8.190 nan 0.000 0.473 304 G N 1.352 110.150 108.800 -0.003 0.000 2.155 304 G HA2 -0.267 3.696 3.960 0.007 0.000 0.257 304 G HA3 -0.267 3.696 3.960 0.007 0.000 0.257 304 G C -0.015 174.877 174.900 -0.012 0.000 0.983 304 G CA 0.626 45.724 45.100 -0.004 0.000 0.676 304 G HN 0.653 nan 8.290 nan 0.000 0.528 305 I N 1.505 122.074 120.570 -0.002 0.000 2.365 305 I HA 0.274 4.448 4.170 0.007 0.000 0.291 305 I C 0.795 176.927 176.117 0.025 0.000 1.004 305 I CA -0.578 60.716 61.300 -0.009 0.000 1.311 305 I CB 1.383 39.374 38.000 -0.014 0.000 1.401 305 I HN -0.025 nan 8.210 nan 0.000 0.491 306 T N 7.359 121.877 114.554 -0.059 0.000 2.834 306 T HA 0.157 4.511 4.350 0.007 0.000 0.298 306 T C -2.242 172.315 174.700 -0.237 0.000 0.966 306 T CA -0.803 61.234 62.100 -0.104 0.000 1.141 306 T CB 0.166 68.966 68.868 -0.113 0.000 0.905 306 T HN 0.322 nan 8.240 nan 0.000 0.535 307 P HA 0.128 nan 4.420 nan 0.000 0.264 307 P C -2.153 174.728 177.300 -0.699 0.000 1.193 307 P CA -1.049 61.684 63.100 -0.612 0.000 0.763 307 P CB -0.247 31.285 31.700 -0.279 0.000 0.810 308 P HA -0.011 nan 4.420 nan 0.000 0.268 308 P C 0.584 177.406 177.300 -0.798 0.000 1.204 308 P CA 0.234 62.905 63.100 -0.715 0.000 0.768 308 P CB 1.020 32.353 31.700 -0.612 0.000 0.842 309 E N 0.635 120.542 120.200 -0.487 0.000 2.204 309 E HA -0.119 4.235 4.350 0.007 0.000 0.194 309 E C 0.204 176.559 176.600 -0.408 0.000 0.989 309 E CA 1.340 57.506 56.400 -0.391 0.000 0.824 309 E CB 0.081 29.646 29.700 -0.225 0.000 0.756 309 E HN 0.508 nan 8.360 nan 0.000 0.477 310 D N -1.291 118.881 120.400 -0.379 0.000 2.481 310 D HA 0.078 4.722 4.640 0.007 0.000 0.246 310 D C -0.089 176.101 176.300 -0.184 0.000 1.109 310 D CA -0.623 53.242 54.000 -0.226 0.000 0.845 310 D CB 0.336 41.086 40.800 -0.082 0.000 1.160 310 D HN -0.083 nan 8.370 nan 0.000 0.534 311 W N 2.368 123.734 121.300 0.110 0.000 2.611 311 W HA 0.014 4.679 4.660 0.008 0.000 0.251 311 W C 1.758 178.521 176.519 0.406 0.000 1.265 311 W CA -0.325 57.190 57.345 0.282 0.000 1.295 311 W CB 0.115 29.741 29.460 0.277 0.000 1.129 311 W HN 0.366 nan 8.180 nan 0.000 0.630 312 N N 0.061 118.993 118.700 0.387 0.000 2.512 312 N HA -0.113 4.631 4.740 0.007 0.000 0.183 312 N C 1.725 177.420 175.510 0.309 0.000 1.073 312 N CA 1.497 54.750 53.050 0.339 0.000 0.911 312 N CB -0.314 38.282 38.487 0.182 0.000 0.964 312 N HN 0.181 nan 8.380 nan 0.000 0.447 313 S N -0.098 115.748 115.700 0.244 0.000 2.515 313 S HA 0.068 4.542 4.470 0.007 0.000 0.231 313 S C 0.936 175.675 174.600 0.232 0.000 0.987 313 S CA 0.139 58.451 58.200 0.187 0.000 0.936 313 S CB -0.077 63.178 63.200 0.091 0.000 0.766 313 S HN 0.113 nan 8.310 nan 0.000 0.528 314 L N 1.204 122.591 121.223 0.272 0.000 2.334 314 L HA 0.647 4.991 4.340 0.007 0.000 0.270 314 L C -0.100 176.774 176.870 0.008 0.000 1.018 314 L CA -1.565 53.308 54.840 0.055 0.000 0.811 314 L CB 1.024 42.948 42.059 -0.225 0.000 1.271 314 L HN 0.289 nan 8.230 nan 0.000 0.443 315 F N -1.265 118.620 119.950 -0.109 0.000 2.377 315 F HA 0.691 5.221 4.527 0.006 0.000 0.328 315 F C -1.112 174.512 175.800 -0.293 0.000 1.094 315 F CA -1.021 56.973 58.000 -0.011 0.000 1.093 315 F CB 0.614 39.674 39.000 0.099 0.000 1.214 315 F HN 0.213 nan 8.300 nan 0.000 0.518 316 W N 2.721 124.282 121.300 0.435 0.000 2.883 316 W HA 0.658 5.322 4.660 0.006 0.000 0.335 316 W C -1.555 175.076 176.519 0.188 0.000 1.083 316 W CA -0.667 56.853 57.345 0.291 0.000 1.233 316 W CB 1.924 31.654 29.460 0.450 0.000 1.412 316 W HN 0.288 nan 8.180 nan 0.000 0.490 317 I N 5.069 125.794 120.570 0.258 0.000 2.750 317 I HA 0.204 4.378 4.170 0.007 0.000 0.279 317 I C -2.232 173.876 176.117 -0.015 0.000 1.206 317 I CA -1.814 59.536 61.300 0.084 0.000 1.101 317 I CB 0.522 38.529 38.000 0.011 0.000 1.431 317 I HN -0.073 nan 8.210 nan 0.000 0.551 318 P HA 0.157 nan 4.420 nan 0.000 0.288 318 P C -0.555 176.666 177.300 -0.131 0.000 1.267 318 P CA -0.372 62.613 63.100 -0.191 0.000 0.815 318 P CB 0.905 32.313 31.700 -0.487 0.000 0.989 319 H N 5.412 124.354 119.070 -0.213 0.000 2.975 319 H HA 0.116 4.676 4.556 0.006 0.000 0.303 319 H C -1.640 173.754 175.328 0.111 0.000 1.023 319 H CA -1.428 54.573 56.048 -0.079 0.000 1.473 319 H CB 0.122 29.797 29.762 -0.144 0.000 1.498 319 H HN 0.203 nan 8.280 nan 0.000 0.549 320 P HA 0.098 nan 4.420 nan 0.000 0.220 320 P C 0.872 177.938 177.300 -0.391 0.000 1.806 320 P CA 0.088 62.988 63.100 -0.334 0.000 0.976 320 P CB 0.048 31.620 31.700 -0.212 0.000 1.952 321 G N 1.042 109.696 108.800 -0.243 0.000 2.450 321 G HA2 0.070 4.034 3.960 0.007 0.000 0.220 321 G HA3 0.070 4.034 3.960 0.007 0.000 0.220 321 G C 0.704 175.611 174.900 0.010 0.000 1.130 321 G CA 0.614 45.746 45.100 0.055 0.000 0.760 321 G HN 0.642 nan 8.290 nan 0.000 0.557 322 G N -2.307 106.478 108.800 -0.025 0.000 2.579 322 G HA2 0.399 4.363 3.960 0.007 0.000 0.292 322 G HA3 0.399 4.363 3.960 0.007 0.000 0.292 322 G C 0.267 175.149 174.900 -0.031 0.000 1.484 322 G CA -0.049 45.024 45.100 -0.045 0.000 0.813 322 G HN 0.041 nan 8.290 nan 0.000 0.515 323 R N 0.264 120.745 120.500 -0.032 0.000 2.096 323 R HA -0.066 4.278 4.340 0.007 0.000 0.235 323 R C 2.512 178.813 176.300 0.001 0.000 1.127 323 R CA 2.176 58.272 56.100 -0.007 0.000 0.968 323 R CB -0.357 29.937 30.300 -0.011 0.000 0.861 323 R HN 0.602 nan 8.270 nan 0.000 0.440 324 A N 0.821 123.634 122.820 -0.013 0.000 2.015 324 A HA -0.064 4.260 4.320 0.007 0.000 0.219 324 A C 2.124 179.697 177.584 -0.019 0.000 1.163 324 A CA 0.890 52.920 52.037 -0.013 0.000 0.646 324 A CB -0.295 18.695 19.000 -0.015 0.000 0.806 324 A HN 0.325 nan 8.150 nan 0.000 0.448 325 I N -0.452 120.102 120.570 -0.027 0.000 2.202 325 I HA -0.227 3.947 4.170 0.007 0.000 0.242 325 I C 2.327 178.430 176.117 -0.023 0.000 1.091 325 I CA 0.983 62.238 61.300 -0.075 0.000 1.368 325 I CB -0.325 37.616 38.000 -0.097 0.000 1.058 325 I HN 0.286 nan 8.210 nan 0.000 0.410 326 L N 0.302 121.555 121.223 0.049 0.000 2.017 326 L HA -0.236 4.108 4.340 0.007 0.000 0.208 326 L C 2.202 179.207 176.870 0.224 0.000 1.073 326 L CA 1.343 56.299 54.840 0.193 0.000 0.745 326 L CB -0.767 41.395 42.059 0.171 0.000 0.894 326 L HN 0.251 nan 8.230 nan 0.000 0.432 327 D N -0.183 120.270 120.400 0.089 0.000 2.097 327 D HA -0.196 4.448 4.640 0.007 0.000 0.195 327 D C 2.328 178.618 176.300 -0.016 0.000 0.989 327 D CA 1.228 55.242 54.000 0.024 0.000 0.827 327 D CB -0.150 40.651 40.800 0.003 0.000 0.966 327 D HN 0.376 nan 8.370 nan 0.000 0.456 328 Q N -0.096 119.693 119.800 -0.018 0.000 2.172 328 Q HA -0.021 4.323 4.340 0.007 0.000 0.200 328 Q C 2.277 178.240 176.000 -0.062 0.000 0.964 328 Q CA 0.446 56.222 55.803 -0.046 0.000 0.855 328 Q CB 0.283 28.991 28.738 -0.050 0.000 0.918 328 Q HN 0.133 nan 8.270 nan 0.000 0.444 329 V N 1.101 120.996 119.914 -0.032 0.000 2.453 329 V HA -0.238 3.886 4.120 0.007 0.000 0.247 329 V C 2.160 178.181 176.094 -0.122 0.000 1.048 329 V CA 1.889 64.170 62.300 -0.032 0.000 1.049 329 V CB -0.420 31.452 31.823 0.083 0.000 0.672 329 V HN 0.404 nan 8.190 nan 0.000 0.457 330 E N 0.450 120.544 120.200 -0.176 0.000 2.077 330 E HA -0.237 4.117 4.350 0.007 0.000 0.193 330 E C 2.216 178.630 176.600 -0.310 0.000 0.989 330 E CA 1.494 57.584 56.400 -0.516 0.000 0.800 330 E CB -0.194 29.184 29.700 -0.537 0.000 0.746 330 E HN 0.558 nan 8.360 nan 0.000 0.452 331 A N 0.941 123.654 122.820 -0.179 0.000 1.898 331 A HA -0.166 4.158 4.320 0.007 0.000 0.216 331 A C 2.110 179.637 177.584 -0.095 0.000 1.181 331 A CA 1.728 53.694 52.037 -0.118 0.000 0.620 331 A CB -0.369 18.584 19.000 -0.079 0.000 0.819 331 A HN 0.106 nan 8.150 nan 0.000 0.442 332 K N -0.047 120.294 120.400 -0.098 0.000 2.097 332 K HA 0.068 4.392 4.320 0.007 0.000 0.205 332 K C 1.399 177.961 176.600 -0.064 0.000 1.050 332 K CA 1.155 57.399 56.287 -0.072 0.000 0.938 332 K CB -0.393 32.061 32.500 -0.077 0.000 0.718 332 K HN 0.464 nan 8.250 nan 0.000 0.442 333 L N 0.488 121.627 121.223 -0.139 0.000 2.591 333 L HA 0.136 4.480 4.340 0.007 0.000 0.228 333 L C -0.027 176.870 176.870 0.044 0.000 1.133 333 L CA 0.077 54.851 54.840 -0.109 0.000 0.880 333 L CB -0.235 41.574 42.059 -0.417 0.000 1.033 333 L HN 0.160 nan 8.230 nan 0.000 0.450 334 K N 0.558 120.940 120.400 -0.029 0.000 3.035 334 K HA -0.181 4.143 4.320 0.007 0.000 0.262 334 K C -0.255 176.318 176.600 -0.044 0.000 1.024 334 K CA 0.382 56.658 56.287 -0.018 0.000 0.748 334 K CB -1.804 30.720 32.500 0.039 0.000 1.247 334 K HN 0.299 nan 8.250 nan 0.000 0.482 335 L N 1.020 122.148 121.223 -0.159 0.000 2.395 335 L HA 0.230 4.574 4.340 0.007 0.000 0.269 335 L C 1.155 177.918 176.870 -0.178 0.000 1.133 335 L CA -0.532 54.182 54.840 -0.210 0.000 0.812 335 L CB 0.616 42.363 42.059 -0.520 0.000 1.125 335 L HN 0.132 nan 8.230 nan 0.000 0.452 336 R N 3.250 123.691 120.500 -0.098 0.000 2.643 336 R HA 0.075 4.419 4.340 0.007 0.000 0.270 336 R C -1.290 174.952 176.300 -0.097 0.000 1.061 336 R CA -1.278 54.784 56.100 -0.063 0.000 1.107 336 R CB 0.310 30.608 30.300 -0.003 0.000 0.999 336 R HN 0.450 nan 8.270 nan 0.000 0.460 337 P HA -0.193 nan 4.420 nan 0.000 0.222 337 P C 0.121 177.408 177.300 -0.022 0.000 1.142 337 P CA 1.414 64.478 63.100 -0.061 0.000 0.788 337 P CB 0.352 32.029 31.700 -0.039 0.000 0.767 338 E N -0.702 119.504 120.200 0.010 0.000 2.474 338 E HA 0.035 4.389 4.350 0.007 0.000 0.195 338 E C 1.765 178.441 176.600 0.125 0.000 1.039 338 E CA 0.076 56.514 56.400 0.064 0.000 0.881 338 E CB -0.065 29.674 29.700 0.064 0.000 0.970 338 E HN 0.236 nan 8.360 nan 0.000 0.486 339 K N 0.021 120.478 120.400 0.094 0.000 2.147 339 K HA -0.024 4.300 4.320 0.007 0.000 0.205 339 K C 1.286 178.169 176.600 0.471 0.000 1.049 339 K CA 0.794 57.214 56.287 0.221 0.000 0.936 339 K CB -0.100 32.422 32.500 0.036 0.000 0.722 339 K HN 0.261 nan 8.250 nan 0.000 0.446 340 F N 0.110 120.120 119.950 0.100 0.000 2.639 340 F HA 0.118 4.649 4.527 0.007 0.000 0.300 340 F C 1.884 177.742 175.800 0.098 0.000 1.109 340 F CA -0.768 57.296 58.000 0.106 0.000 1.335 340 F CB 0.402 39.428 39.000 0.044 0.000 1.014 340 F HN -0.107 nan 8.300 nan 0.000 0.537 341 R N 1.905 122.567 120.500 0.269 0.000 2.091 341 R HA -0.185 4.159 4.340 0.007 0.000 0.238 341 R C 2.204 178.598 176.300 0.157 0.000 1.136 341 R CA 1.931 58.133 56.100 0.170 0.000 0.959 341 R CB -0.771 29.607 30.300 0.129 0.000 0.856 341 R HN 0.229 nan 8.270 nan 0.000 0.437 342 A N 0.011 122.936 122.820 0.175 0.000 1.940 342 A HA -0.055 4.269 4.320 0.007 0.000 0.219 342 A C 2.367 180.031 177.584 0.133 0.000 1.176 342 A CA 1.896 54.024 52.037 0.151 0.000 0.631 342 A CB -1.016 18.077 19.000 0.156 0.000 0.814 342 A HN 0.501 nan 8.150 nan 0.000 0.446 343 A N -0.310 122.580 122.820 0.115 0.000 1.898 343 A HA -0.110 4.213 4.320 0.007 0.000 0.216 343 A C 2.234 179.862 177.584 0.073 0.000 1.181 343 A CA 1.360 53.428 52.037 0.053 0.000 0.620 343 A CB -0.399 18.568 19.000 -0.055 0.000 0.819 343 A HN 0.545 nan 8.150 nan 0.000 0.442 344 R N -0.939 119.626 120.500 0.108 0.000 2.115 344 R HA -0.047 4.297 4.340 0.007 0.000 0.226 344 R C 2.111 178.494 176.300 0.139 0.000 1.100 344 R CA 1.596 57.763 56.100 0.112 0.000 0.980 344 R CB -0.555 29.808 30.300 0.105 0.000 0.875 344 R HN 0.493 nan 8.270 nan 0.000 0.445 345 T N 0.632 115.269 114.554 0.138 0.000 2.777 345 T HA -0.073 4.281 4.350 0.007 0.000 0.266 345 T C 1.980 176.801 174.700 0.203 0.000 1.040 345 T CA 1.121 63.319 62.100 0.164 0.000 1.141 345 T CB -0.075 68.877 68.868 0.141 0.000 0.868 345 T HN -0.016 nan 8.240 nan 0.000 0.444 346 V N 1.478 121.512 119.914 0.199 0.000 2.427 346 V HA -0.069 4.055 4.120 0.007 0.000 0.248 346 V C 2.370 178.555 176.094 0.150 0.000 1.051 346 V CA 1.116 63.571 62.300 0.257 0.000 1.048 346 V CB -0.573 31.381 31.823 0.219 0.000 0.666 346 V HN 0.319 nan 8.190 nan 0.000 0.456 347 L N -0.433 120.844 121.223 0.090 0.000 2.083 347 L HA -0.164 4.180 4.340 0.007 0.000 0.209 347 L C 2.110 178.995 176.870 0.024 0.000 1.083 347 L CA 2.010 56.866 54.840 0.026 0.000 0.752 347 L CB -0.669 41.405 42.059 0.025 0.000 0.899 347 L HN 0.528 nan 8.230 nan 0.000 0.433 348 W N 0.316 121.568 121.300 -0.080 0.000 2.378 348 W HA -0.188 4.477 4.660 0.008 0.000 0.313 348 W C 1.633 178.041 176.519 -0.185 0.000 1.197 348 W CA 1.625 58.902 57.345 -0.113 0.000 1.304 348 W CB -0.031 29.380 29.460 -0.082 0.000 1.148 348 W HN 0.242 nan 8.180 nan 0.000 0.494 349 D N -1.490 118.786 120.400 -0.207 0.000 2.289 349 D HA -0.064 4.580 4.640 0.007 0.000 0.207 349 D C 0.915 176.722 176.300 -0.821 0.000 0.966 349 D CA 1.291 54.951 54.000 -0.567 0.000 0.868 349 D CB -0.277 40.133 40.800 -0.650 0.000 0.943 349 D HN 0.321 nan 8.370 nan 0.000 0.514 350 Y N -0.913 119.279 120.300 -0.179 0.000 2.476 350 Y HA 0.337 4.891 4.550 0.006 0.000 0.261 350 Y C 1.489 177.210 175.900 -0.299 0.000 1.077 350 Y CA -0.028 57.927 58.100 -0.241 0.000 1.240 350 Y CB 1.046 39.273 38.460 -0.389 0.000 1.317 350 Y HN -0.032 nan 8.280 nan 0.000 0.540 351 G N 1.820 110.531 108.800 -0.150 0.000 2.642 351 G HA2 -0.321 3.642 3.960 0.007 0.000 0.231 351 G HA3 -0.321 3.642 3.960 0.007 0.000 0.231 351 G C -0.680 174.145 174.900 -0.124 0.000 1.338 351 G CA -0.279 44.716 45.100 -0.176 0.000 0.883 351 G HN 0.268 nan 8.290 nan 0.000 0.570 352 N N 0.706 119.348 118.700 -0.096 0.000 2.469 352 N HA 0.432 5.175 4.740 0.007 0.000 0.239 352 N C 1.048 176.601 175.510 0.073 0.000 1.053 352 N CA -0.253 52.800 53.050 0.005 0.000 0.937 352 N CB 0.139 38.665 38.487 0.065 0.000 1.163 352 N HN 0.476 nan 8.380 nan 0.000 0.509 353 M N 3.368 122.963 119.600 -0.009 0.000 2.631 353 M HA 0.057 4.541 4.480 0.007 0.000 0.241 353 M C 0.618 176.907 176.300 -0.018 0.000 1.255 353 M CA -0.338 54.925 55.300 -0.062 0.000 0.983 353 M CB 0.005 32.484 32.600 -0.201 0.000 1.580 353 M HN 0.269 nan 8.290 nan 0.000 0.464 354 V N -1.375 118.584 119.914 0.075 0.000 0.689 354 V HA -0.475 3.649 4.120 0.007 0.000 0.092 354 V C 1.607 177.658 176.094 -0.071 0.000 0.794 354 V CA 2.044 64.334 62.300 -0.016 0.000 3.101 354 V CB -2.018 29.685 31.823 -0.200 0.000 0.198 354 V HN 0.706 nan 8.190 nan 0.000 0.106 355 S N 1.246 116.846 115.700 -0.166 0.000 2.469 355 S HA 0.067 4.541 4.470 0.007 0.000 0.238 355 S C 1.583 176.114 174.600 -0.114 0.000 0.998 355 S CA 2.114 60.203 58.200 -0.186 0.000 0.957 355 S CB -0.386 62.681 63.200 -0.223 0.000 0.764 355 S HN 1.847 nan 8.310 nan 0.000 0.514 356 A N 1.175 123.956 122.820 -0.066 0.000 2.123 356 A HA 0.245 4.568 4.320 0.007 0.000 0.214 356 A C 2.296 179.937 177.584 0.094 0.000 1.152 356 A CA 0.907 52.946 52.037 0.003 0.000 0.728 356 A CB -0.764 18.251 19.000 0.024 0.000 0.814 356 A HN 0.502 nan 8.150 nan 0.000 0.464 357 S N 0.041 115.776 115.700 0.059 0.000 2.359 357 S HA -0.183 4.291 4.470 0.007 0.000 0.224 357 S C 2.065 176.722 174.600 0.096 0.000 1.035 357 S CA 1.818 60.056 58.200 0.063 0.000 1.018 357 S CB -0.683 62.574 63.200 0.094 0.000 0.876 357 S HN 0.872 nan 8.310 nan 0.000 0.448 358 V N 0.526 120.490 119.914 0.083 0.000 2.626 358 V HA 0.039 4.163 4.120 0.007 0.000 0.252 358 V C 2.212 178.297 176.094 -0.015 0.000 1.067 358 V CA 1.829 64.141 62.300 0.020 0.000 1.081 358 V CB -1.611 30.197 31.823 -0.026 0.000 0.686 358 V HN 0.424 nan 8.190 nan 0.000 0.468 359 G N -1.361 107.431 108.800 -0.013 0.000 2.408 359 G HA2 -0.206 3.758 3.960 0.007 0.000 0.217 359 G HA3 -0.206 3.758 3.960 0.007 0.000 0.217 359 G C 1.420 176.285 174.900 -0.057 0.000 1.150 359 G CA 0.946 46.005 45.100 -0.068 0.000 0.776 359 G HN 0.562 nan 8.290 nan 0.000 0.542 360 Y N 0.561 120.787 120.300 -0.123 0.000 2.242 360 Y HA 0.013 4.568 4.550 0.007 0.000 0.291 360 Y C 2.700 178.564 175.900 -0.060 0.000 1.137 360 Y CA 1.005 59.027 58.100 -0.131 0.000 1.181 360 Y CB 0.011 38.359 38.460 -0.186 0.000 0.989 360 Y HN 0.131 nan 8.280 nan 0.000 0.527 361 I N -1.290 119.355 120.570 0.126 0.000 2.353 361 I HA -0.261 3.913 4.170 0.007 0.000 0.248 361 I C 2.114 178.248 176.117 0.027 0.000 1.119 361 I CA 0.745 62.094 61.300 0.083 0.000 1.417 361 I CB -0.313 37.719 38.000 0.054 0.000 1.078 361 I HN 0.175 nan 8.210 nan 0.000 0.421 362 L N 0.908 122.102 121.223 -0.048 0.000 2.083 362 L HA -0.234 4.110 4.340 0.007 0.000 0.209 362 L C 1.968 178.812 176.870 -0.044 0.000 1.083 362 L CA 1.938 56.690 54.840 -0.146 0.000 0.752 362 L CB -0.628 41.270 42.059 -0.267 0.000 0.899 362 L HN 0.189 nan 8.230 nan 0.000 0.433 363 D N -0.952 119.427 120.400 -0.035 0.000 2.097 363 D HA -0.230 4.414 4.640 0.007 0.000 0.197 363 D C 2.095 178.417 176.300 0.038 0.000 0.984 363 D CA 1.125 55.112 54.000 -0.021 0.000 0.826 363 D CB 0.134 40.863 40.800 -0.118 0.000 0.973 363 D HN 0.403 nan 8.370 nan 0.000 0.460 364 E N -0.076 120.163 120.200 0.066 0.000 2.077 364 E HA -0.176 4.178 4.350 0.007 0.000 0.193 364 E C 2.191 178.852 176.600 0.103 0.000 0.989 364 E CA 1.081 57.544 56.400 0.106 0.000 0.800 364 E CB -0.436 29.353 29.700 0.148 0.000 0.746 364 E HN 0.383 nan 8.360 nan 0.000 0.452 365 M N 0.271 119.931 119.600 0.100 0.000 2.086 365 M HA -0.200 4.284 4.480 0.007 0.000 0.261 365 M C 2.183 178.564 176.300 0.136 0.000 1.067 365 M CA 2.316 57.683 55.300 0.111 0.000 1.116 365 M CB -0.160 32.498 32.600 0.097 0.000 1.348 365 M HN 0.123 nan 8.290 nan 0.000 0.407 366 R N -0.211 120.407 120.500 0.198 0.000 2.115 366 R HA -0.059 4.285 4.340 0.007 0.000 0.230 366 R C 1.897 178.296 176.300 0.164 0.000 1.111 366 R CA 1.552 57.800 56.100 0.247 0.000 0.976 366 R CB -0.826 29.660 30.300 0.310 0.000 0.870 366 R HN 0.373 nan 8.270 nan 0.000 0.445 367 R N 0.441 121.009 120.500 0.113 0.000 2.073 367 R HA 0.089 4.433 4.340 0.007 0.000 0.229 367 R C 1.901 178.239 176.300 0.063 0.000 1.120 367 R CA 1.115 57.264 56.100 0.080 0.000 0.967 367 R CB -0.091 30.249 30.300 0.067 0.000 0.862 367 R HN 0.078 nan 8.270 nan 0.000 0.436 368 K N 0.292 120.732 120.400 0.067 0.000 2.148 368 K HA 0.017 4.341 4.320 0.007 0.000 0.204 368 K C 2.076 178.694 176.600 0.030 0.000 1.050 368 K CA 1.125 57.444 56.287 0.053 0.000 0.942 368 K CB -0.085 32.455 32.500 0.066 0.000 0.724 368 K HN 0.036 nan 8.250 nan 0.000 0.446 369 S N 1.036 116.750 115.700 0.023 0.000 2.368 369 S HA -0.091 4.383 4.470 0.007 0.000 0.224 369 S C 2.082 176.643 174.600 -0.065 0.000 1.029 369 S CA 1.161 59.344 58.200 -0.028 0.000 0.988 369 S CB -0.101 63.066 63.200 -0.055 0.000 0.838 369 S HN 0.421 nan 8.310 nan 0.000 0.462 370 A N 1.453 124.246 122.820 -0.044 0.000 1.929 370 A HA 0.256 4.580 4.320 0.007 0.000 0.216 370 A C 2.309 179.874 177.584 -0.032 0.000 1.176 370 A CA 1.430 53.432 52.037 -0.059 0.000 0.628 370 A CB -0.925 18.073 19.000 -0.004 0.000 0.816 370 A HN 0.492 nan 8.150 nan 0.000 0.444 371 A N -0.248 122.569 122.820 -0.005 0.000 2.015 371 A HA -0.091 4.233 4.320 0.007 0.000 0.219 371 A C 1.949 179.530 177.584 -0.005 0.000 1.163 371 A CA 1.583 53.621 52.037 0.002 0.000 0.646 371 A CB -0.280 18.731 19.000 0.018 0.000 0.806 371 A HN 0.505 nan 8.150 nan 0.000 0.448 372 K N -1.348 119.046 120.400 -0.011 0.000 2.374 372 K HA 0.250 4.574 4.320 0.007 0.000 0.196 372 K C 0.810 177.394 176.600 -0.027 0.000 1.023 372 K CA 0.400 56.680 56.287 -0.012 0.000 1.103 372 K CB 0.126 32.624 32.500 -0.004 0.000 0.848 372 K HN 0.581 nan 8.250 nan 0.000 0.528 373 G N 2.348 111.122 108.800 -0.044 0.000 2.221 373 G HA2 -0.262 3.702 3.960 0.007 0.000 0.265 373 G HA3 -0.262 3.702 3.960 0.007 0.000 0.265 373 G C 0.074 174.929 174.900 -0.075 0.000 1.041 373 G CA -0.026 45.038 45.100 -0.060 0.000 0.807 373 G HN 0.149 nan 8.290 nan 0.000 0.502 374 L N -1.145 120.024 121.223 -0.091 0.000 2.476 374 L HA 0.353 4.697 4.340 0.007 0.000 0.255 374 L C 1.857 178.637 176.870 -0.150 0.000 1.218 374 L CA -0.461 54.320 54.840 -0.099 0.000 0.819 374 L CB 0.259 42.266 42.059 -0.086 0.000 1.119 374 L HN 0.155 nan 8.230 nan 0.000 0.485 375 E N -0.358 119.764 120.200 -0.129 0.000 2.106 375 E HA -0.077 4.277 4.350 0.007 0.000 0.192 375 E C 0.433 176.895 176.600 -0.231 0.000 0.984 375 E CA 1.201 57.514 56.400 -0.145 0.000 0.806 375 E CB 0.036 29.684 29.700 -0.086 0.000 0.750 375 E HN 0.788 nan 8.360 nan 0.000 0.458 376 T N -3.822 110.571 114.554 -0.268 0.000 2.865 376 T HA 0.308 4.662 4.350 0.007 0.000 0.294 376 T C 0.211 174.638 174.700 -0.455 0.000 1.119 376 T CA -0.810 61.060 62.100 -0.383 0.000 1.007 376 T CB 0.339 69.044 68.868 -0.272 0.000 1.225 376 T HN -0.036 nan 8.240 nan 0.000 0.515 377 Y N 0.466 120.523 120.300 -0.405 0.000 2.439 377 Y HA 0.247 4.801 4.550 0.007 0.000 0.292 377 Y C 2.272 177.955 175.900 -0.362 0.000 1.130 377 Y CA 0.735 58.577 58.100 -0.430 0.000 1.254 377 Y CB -0.034 37.961 38.460 -0.776 0.000 1.000 377 Y HN 0.849 nan 8.280 nan 0.000 0.554 378 G N 0.345 108.878 108.800 -0.444 0.000 3.939 378 G HA2 0.256 4.220 3.960 0.007 0.000 0.268 378 G HA3 0.256 4.220 3.960 0.007 0.000 0.268 378 G C -0.155 174.486 174.900 -0.431 0.000 1.172 378 G CA -0.287 44.262 45.100 -0.918 0.000 1.614 378 G HN 0.452 nan 8.290 nan 0.000 0.639 379 E N -0.816 119.287 120.200 -0.161 0.000 2.586 379 E HA -0.281 4.073 4.350 0.007 0.000 0.259 379 E C 1.549 178.149 176.600 0.000 0.000 1.107 379 E CA 0.573 56.965 56.400 -0.015 0.000 0.754 379 E CB -1.340 28.420 29.700 0.099 0.000 1.335 379 E HN 1.286 nan 8.360 nan 0.000 0.411 380 G N -0.801 107.960 108.800 -0.066 0.000 2.179 380 G HA2 -0.331 3.633 3.960 0.007 0.000 0.260 380 G HA3 -0.331 3.633 3.960 0.007 0.000 0.260 380 G C 0.275 175.184 174.900 0.014 0.000 0.977 380 G CA 0.612 45.687 45.100 -0.042 0.000 0.641 380 G HN 0.265 nan 8.290 nan 0.000 0.533 381 L N -0.590 120.677 121.223 0.073 0.000 2.352 381 L HA 0.672 5.016 4.340 0.007 0.000 0.269 381 L C 1.412 178.405 176.870 0.205 0.000 1.034 381 L CA -0.996 53.963 54.840 0.198 0.000 0.806 381 L CB 1.212 43.482 42.059 0.352 0.000 1.244 381 L HN 0.028 nan 8.230 nan 0.000 0.447 382 E N 0.477 120.810 120.200 0.222 0.000 2.075 382 E HA 0.014 4.368 4.350 0.007 0.000 0.190 382 E C -0.883 175.717 176.600 -0.000 0.000 0.969 382 E CA 1.000 57.437 56.400 0.062 0.000 0.815 382 E CB 0.129 29.921 29.700 0.153 0.000 0.776 382 E HN 0.362 nan 8.360 nan 0.000 0.457 383 W N -0.207 121.243 121.300 0.249 0.000 2.606 383 W HA 0.693 5.357 4.660 0.006 0.000 0.332 383 W C 0.283 176.477 176.519 -0.541 0.000 1.052 383 W CA -0.548 56.819 57.345 0.037 0.000 1.223 383 W CB 1.858 31.396 29.460 0.130 0.000 1.383 383 W HN 0.005 nan 8.180 nan 0.000 0.524 384 G N 0.119 108.438 108.800 -0.801 0.000 2.649 384 G HA2 0.668 4.632 3.960 0.007 0.000 0.290 384 G HA3 0.668 4.632 3.960 0.007 0.000 0.290 384 G C -2.258 172.144 174.900 -0.830 0.000 1.426 384 G CA -0.816 43.366 45.100 -1.530 0.000 0.794 384 G HN 0.314 nan 8.290 nan 0.000 0.483 385 V N 0.240 119.688 119.914 -0.776 0.000 2.709 385 V HA 0.615 4.739 4.120 0.007 0.000 0.308 385 V C -0.528 175.464 176.094 -0.170 0.000 1.062 385 V CA -0.720 61.353 62.300 -0.380 0.000 0.901 385 V CB 1.736 33.388 31.823 -0.286 0.000 1.003 385 V HN 0.804 nan 8.190 nan 0.000 0.425 386 L N 5.364 126.521 121.223 -0.110 0.000 2.296 386 L HA 0.719 5.063 4.340 0.007 0.000 0.286 386 L C -1.294 175.521 176.870 -0.093 0.000 1.023 386 L CA -0.316 54.475 54.840 -0.081 0.000 0.812 386 L CB 1.141 43.134 42.059 -0.109 0.000 1.223 386 L HN 0.591 nan 8.230 nan 0.000 0.421 387 L N 5.011 126.146 121.223 -0.147 0.000 2.362 387 L HA 0.703 5.047 4.340 0.007 0.000 0.275 387 L C 0.132 176.636 176.870 -0.611 0.000 0.998 387 L CA -0.534 54.104 54.840 -0.336 0.000 0.820 387 L CB 1.932 43.799 42.059 -0.320 0.000 1.270 387 L HN 0.698 nan 8.230 nan 0.000 0.415 388 G N 1.988 110.460 108.800 -0.548 0.000 2.461 388 G HA2 0.754 4.718 3.960 0.007 0.000 0.323 388 G HA3 0.754 4.718 3.960 0.007 0.000 0.323 388 G C -1.408 173.232 174.900 -0.433 0.000 1.229 388 G CA -0.236 44.599 45.100 -0.443 0.000 0.941 388 G HN 0.255 nan 8.290 nan 0.000 0.477 389 F N 0.716 120.754 119.950 0.147 0.000 2.547 389 F HA 0.835 5.365 4.527 0.006 0.000 0.316 389 F C 0.615 176.551 175.800 0.227 0.000 1.121 389 F CA -0.671 57.436 58.000 0.178 0.000 0.911 389 F CB 2.482 41.592 39.000 0.184 0.000 1.179 389 F HN 0.861 nan 8.300 nan 0.000 0.443 390 G N 1.275 110.362 108.800 0.478 0.000 2.578 390 G HA2 0.527 4.491 3.960 0.007 0.000 0.302 390 G HA3 0.527 4.491 3.960 0.007 0.000 0.302 390 G C -3.363 171.788 174.900 0.419 0.000 1.243 390 G CA -1.292 44.095 45.100 0.478 0.000 0.843 390 G HN 0.224 nan 8.290 nan 0.000 0.486 391 P HA 0.290 nan 4.420 nan 0.000 0.260 391 P C 0.743 178.187 177.300 0.240 0.000 1.172 391 P CA 2.030 65.322 63.100 0.320 0.000 0.760 391 P CB 0.887 32.776 31.700 0.314 0.000 0.773 392 G N 3.499 112.386 108.800 0.145 0.000 4.278 392 G HA2 -0.105 3.859 3.960 0.007 0.000 0.160 392 G HA3 -0.105 3.859 3.960 0.007 0.000 0.160 392 G C -0.394 174.533 174.900 0.046 0.000 2.002 392 G CA -0.452 44.688 45.100 0.067 0.000 1.013 392 G HN 0.400 nan 8.290 nan 0.000 0.315 393 I N 3.044 123.642 120.570 0.047 0.000 2.556 393 I HA 0.422 4.596 4.170 0.007 0.000 0.284 393 I C 0.128 176.250 176.117 0.009 0.000 1.114 393 I CA 0.563 61.901 61.300 0.064 0.000 1.418 393 I CB 0.636 38.679 38.000 0.073 0.000 1.394 393 I HN 0.137 nan 8.210 nan 0.000 0.552 394 T N 6.033 120.565 114.554 -0.037 0.000 2.829 394 T HA 0.574 4.928 4.350 0.007 0.000 0.280 394 T C -0.182 174.455 174.700 -0.106 0.000 0.999 394 T CA -0.473 61.494 62.100 -0.222 0.000 0.983 394 T CB 2.078 70.510 68.868 -0.727 0.000 0.968 394 T HN 0.251 nan 8.240 nan 0.000 0.446 395 V N 3.308 123.189 119.914 -0.055 0.000 2.448 395 V HA 0.430 4.554 4.120 0.007 0.000 0.295 395 V C -0.261 175.817 176.094 -0.026 0.000 1.025 395 V CA -0.885 61.455 62.300 0.066 0.000 0.859 395 V CB 1.877 33.800 31.823 0.166 0.000 0.988 395 V HN 0.774 nan 8.190 nan 0.000 0.431 396 E N 2.606 122.785 120.200 -0.034 0.000 2.113 396 E HA 0.420 4.774 4.350 0.007 0.000 0.273 396 E C -0.694 175.878 176.600 -0.047 0.000 0.924 396 E CA -0.299 56.082 56.400 -0.031 0.000 0.764 396 E CB 1.982 31.686 29.700 0.006 0.000 1.104 396 E HN 0.644 nan 8.360 nan 0.000 0.406 397 T N 4.020 118.561 114.554 -0.021 0.000 2.788 397 T HA 0.415 4.769 4.350 0.007 0.000 0.296 397 T C 0.187 174.864 174.700 -0.038 0.000 1.009 397 T CA -0.596 61.493 62.100 -0.017 0.000 0.949 397 T CB 0.441 69.321 68.868 0.019 0.000 0.946 397 T HN 0.204 nan 8.240 nan 0.000 0.453 398 I N 4.434 124.969 120.570 -0.058 0.000 2.354 398 I HA 0.318 4.492 4.170 0.007 0.000 0.286 398 I C -0.250 175.812 176.117 -0.093 0.000 1.007 398 I CA -1.154 60.106 61.300 -0.067 0.000 1.167 398 I CB 1.037 38.995 38.000 -0.070 0.000 1.320 398 I HN 0.466 nan 8.210 nan 0.000 0.458 399 L N 8.235 129.399 121.223 -0.099 0.000 2.313 399 L HA 0.452 4.796 4.340 0.007 0.000 0.282 399 L C -0.677 176.187 176.870 -0.011 0.000 1.092 399 L CA 0.284 55.051 54.840 -0.121 0.000 0.831 399 L CB 0.427 42.358 42.059 -0.214 0.000 1.159 399 L HN 0.402 nan 8.230 nan 0.000 0.442 400 L N 5.199 126.413 121.223 -0.016 0.000 2.342 400 L HA 0.504 4.848 4.340 0.007 0.000 0.271 400 L C -0.608 176.283 176.870 0.036 0.000 1.008 400 L CA -0.764 54.114 54.840 0.063 0.000 0.818 400 L CB 1.708 43.848 42.059 0.135 0.000 1.296 400 L HN 0.589 nan 8.230 nan 0.000 0.427 401 H N 1.938 120.916 119.070 -0.153 0.000 2.646 401 H HA 0.302 4.862 4.556 0.007 0.000 0.328 401 H C -1.238 174.022 175.328 -0.113 0.000 0.998 401 H CA -0.281 55.449 56.048 -0.530 0.000 1.225 401 H CB 2.110 31.254 29.762 -1.029 0.000 1.457 401 H HN 0.568 nan 8.280 nan 0.000 0.505 402 S N 5.052 120.474 115.700 -0.463 0.000 2.537 402 S HA 0.356 4.830 4.470 0.007 0.000 0.275 402 S C 0.019 174.231 174.600 -0.647 0.000 1.272 402 S CA -0.713 57.215 58.200 -0.453 0.000 1.050 402 S CB 0.328 63.307 63.200 -0.368 0.000 0.961 402 S HN 0.558 nan 8.310 nan 0.000 0.496 403 L N 5.871 126.865 121.223 -0.380 0.000 2.399 403 L HA 0.523 4.867 4.340 0.007 0.000 0.265 403 L C -1.772 175.026 176.870 -0.119 0.000 1.089 403 L CA -2.303 52.425 54.840 -0.186 0.000 0.802 403 L CB 1.118 43.131 42.059 -0.077 0.000 1.180 403 L HN 0.531 nan 8.230 nan 0.000 0.454 404 P HA 0.052 nan 4.420 nan 0.000 0.274 404 P C -0.685 176.451 177.300 -0.274 0.000 1.237 404 P CA -0.491 62.497 63.100 -0.186 0.000 0.793 404 P CB 1.024 32.659 31.700 -0.109 0.000 0.977 405 L N 0.000 120.957 121.223 -0.444 0.000 2.949 405 L HA 0.000 4.344 4.340 0.007 0.000 0.249 405 L CA 0.000 54.536 54.840 -0.507 0.000 0.813 405 L CB 0.000 41.764 42.059 -0.492 0.000 0.961 405 L HN 0.000 nan 8.230 nan 0.000 0.502