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 3hhp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IIRSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGEEFV NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 2.216 122.624 120.400 0.014 0.000 2.244 2 K HA 0.855 5.170 4.320 -0.008 0.000 0.260 2 K C -1.681 174.935 176.600 0.026 0.000 0.951 2 K CA -0.564 55.737 56.287 0.023 0.000 0.826 2 K CB 1.349 33.865 32.500 0.026 0.000 1.108 2 K HN 0.563 nan 8.250 nan 0.000 0.433 3 V N 3.101 123.035 119.914 0.033 0.000 2.417 3 V HA 0.564 4.680 4.120 -0.008 0.000 0.291 3 V C -0.348 175.781 176.094 0.059 0.000 1.024 3 V CA -0.932 61.392 62.300 0.040 0.000 0.861 3 V CB 1.306 33.148 31.823 0.032 0.000 0.985 3 V HN 0.923 nan 8.190 nan 0.000 0.436 4 A N 4.700 127.559 122.820 0.064 0.000 2.292 4 A HA 0.803 5.118 4.320 -0.008 0.000 0.319 4 A C -0.620 177.020 177.584 0.094 0.000 1.206 4 A CA -0.495 51.593 52.037 0.084 0.000 0.835 4 A CB 1.216 20.253 19.000 0.061 0.000 1.164 4 A HN 0.673 nan 8.150 nan 0.000 0.505 5 V N 4.238 124.219 119.914 0.112 0.000 2.347 5 V HA 0.328 4.443 4.120 -0.008 0.000 0.280 5 V C -0.251 175.934 176.094 0.150 0.000 1.021 5 V CA -0.190 62.175 62.300 0.108 0.000 0.847 5 V CB 0.903 32.776 31.823 0.084 0.000 0.990 5 V HN 0.728 nan 8.190 nan 0.000 0.444 6 L N 4.375 125.687 121.223 0.149 0.000 2.296 6 L HA 0.738 5.073 4.340 -0.008 0.000 0.286 6 L C 1.025 177.984 176.870 0.147 0.000 1.023 6 L CA -0.292 54.685 54.840 0.228 0.000 0.812 6 L CB 1.380 43.559 42.059 0.201 0.000 1.223 6 L HN 0.898 nan 8.230 nan 0.000 0.421 7 G N 2.168 111.036 108.800 0.114 0.000 2.164 7 G HA2 -0.209 3.747 3.960 -0.008 0.000 0.212 7 G HA3 -0.209 3.747 3.960 -0.008 0.000 0.212 7 G C 0.680 175.584 174.900 0.007 0.000 1.031 7 G CA 0.102 45.220 45.100 0.030 0.000 0.730 7 G HN 0.842 nan 8.290 nan 0.000 0.501 8 A N -0.693 122.128 122.820 0.002 0.000 2.167 8 A HA 0.588 4.903 4.320 -0.008 0.000 0.214 8 A C 2.429 179.999 177.584 -0.024 0.000 1.151 8 A CA 1.817 53.855 52.037 0.002 0.000 0.735 8 A CB -0.161 18.852 19.000 0.021 0.000 0.802 8 A HN 1.789 nan 8.150 nan 0.000 0.467 9 A N -0.440 122.351 122.820 -0.049 0.000 2.195 9 A HA 0.478 4.793 4.320 -0.008 0.000 0.210 9 A C 1.426 178.988 177.584 -0.037 0.000 1.165 9 A CA 0.668 52.674 52.037 -0.051 0.000 0.806 9 A CB -0.580 18.376 19.000 -0.073 0.000 0.847 9 A HN 0.599 nan 8.150 nan 0.000 0.482 10 G N -1.699 107.084 108.800 -0.028 0.000 2.621 10 G HA2 0.394 4.349 3.960 -0.008 0.000 0.271 10 G HA3 0.394 4.349 3.960 -0.008 0.000 0.271 10 G C 1.103 175.994 174.900 -0.014 0.000 1.236 10 G CA 0.038 45.126 45.100 -0.020 0.000 0.958 10 G HN 0.365 nan 8.290 nan 0.000 0.512 11 G N -0.544 108.250 108.800 -0.011 0.000 2.446 11 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.217 11 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.217 11 G C 1.681 176.579 174.900 -0.003 0.000 1.168 11 G CA 1.018 46.114 45.100 -0.008 0.000 0.771 11 G HN 0.507 nan 8.290 nan 0.000 0.551 12 I N 1.216 121.785 120.570 -0.001 0.000 2.179 12 I HA -0.085 4.080 4.170 -0.008 0.000 0.242 12 I C 3.105 179.226 176.117 0.007 0.000 1.088 12 I CA 1.111 62.414 61.300 0.004 0.000 1.357 12 I CB -0.542 37.462 38.000 0.006 0.000 1.051 12 I HN 0.241 nan 8.210 nan 0.000 0.409 13 G N -0.126 108.677 108.800 0.005 0.000 2.422 13 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.218 13 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.218 13 G C 1.595 176.498 174.900 0.006 0.000 1.146 13 G CA 0.384 45.490 45.100 0.010 0.000 0.769 13 G HN 0.409 nan 8.290 nan 0.000 0.547 14 Q N 0.064 119.862 119.800 -0.003 0.000 2.123 14 Q HA 0.061 4.396 4.340 -0.008 0.000 0.199 14 Q C 3.027 179.025 176.000 -0.002 0.000 0.966 14 Q CA 1.019 56.818 55.803 -0.007 0.000 0.845 14 Q CB -0.194 28.536 28.738 -0.014 0.000 0.907 14 Q HN 0.481 nan 8.270 nan 0.000 0.439 15 A N 1.138 123.958 122.820 0.001 0.000 1.873 15 A HA -0.176 4.139 4.320 -0.008 0.000 0.215 15 A C 2.071 179.660 177.584 0.007 0.000 1.186 15 A CA 1.146 53.185 52.037 0.003 0.000 0.616 15 A CB -0.682 18.320 19.000 0.004 0.000 0.823 15 A HN 0.339 nan 8.150 nan 0.000 0.442 16 L N 0.004 121.234 121.223 0.012 0.000 2.012 16 L HA -0.121 4.215 4.340 -0.008 0.000 0.210 16 L C 2.623 179.504 176.870 0.018 0.000 1.073 16 L CA 2.500 57.352 54.840 0.020 0.000 0.748 16 L CB -0.887 41.188 42.059 0.028 0.000 0.891 16 L HN 0.340 nan 8.230 nan 0.000 0.431 17 A N -0.786 122.043 122.820 0.016 0.000 1.933 17 A HA -0.177 4.138 4.320 -0.008 0.000 0.218 17 A C 2.236 179.824 177.584 0.007 0.000 1.175 17 A CA 1.810 53.856 52.037 0.014 0.000 0.628 17 A CB -0.990 18.016 19.000 0.010 0.000 0.814 17 A HN 0.543 nan 8.150 nan 0.000 0.444 18 L N -0.259 120.966 121.223 0.003 0.000 2.056 18 L HA -0.072 4.263 4.340 -0.008 0.000 0.207 18 L C 2.204 179.076 176.870 0.004 0.000 1.078 18 L CA 1.673 56.513 54.840 0.001 0.000 0.749 18 L CB -0.498 41.560 42.059 -0.001 0.000 0.901 18 L HN 0.381 nan 8.230 nan 0.000 0.433 19 L N -1.154 120.073 121.223 0.006 0.000 2.046 19 L HA -0.217 4.119 4.340 -0.008 0.000 0.208 19 L C 2.533 179.406 176.870 0.005 0.000 1.077 19 L CA 1.224 56.067 54.840 0.005 0.000 0.747 19 L CB -0.581 41.482 42.059 0.007 0.000 0.896 19 L HN 0.314 nan 8.230 nan 0.000 0.432 20 L N -0.176 121.052 121.223 0.008 0.000 2.093 20 L HA -0.194 4.141 4.340 -0.008 0.000 0.208 20 L C 2.649 179.523 176.870 0.007 0.000 1.085 20 L CA 0.913 55.757 54.840 0.008 0.000 0.755 20 L CB -0.438 41.630 42.059 0.015 0.000 0.904 20 L HN 0.200 nan 8.230 nan 0.000 0.435 21 K N 0.635 121.040 120.400 0.008 0.000 2.147 21 K HA -0.150 4.165 4.320 -0.008 0.000 0.205 21 K C 1.896 178.500 176.600 0.007 0.000 1.049 21 K CA 2.062 58.353 56.287 0.008 0.000 0.936 21 K CB -0.401 32.102 32.500 0.006 0.000 0.722 21 K HN 0.401 nan 8.250 nan 0.000 0.446 22 T N -2.442 112.115 114.554 0.005 0.000 3.057 22 T HA 0.092 4.437 4.350 -0.008 0.000 0.254 22 T C 1.359 176.060 174.700 0.001 0.000 1.094 22 T CA 0.148 62.250 62.100 0.004 0.000 1.088 22 T CB 0.134 69.004 68.868 0.004 0.000 0.934 22 T HN 0.070 nan 8.240 nan 0.000 0.497 23 Q N -0.123 119.676 119.800 -0.001 0.000 2.280 23 Q HA 0.404 4.739 4.340 -0.008 0.000 0.244 23 Q C 0.081 176.075 176.000 -0.010 0.000 0.847 23 Q CA -0.173 55.627 55.803 -0.006 0.000 0.945 23 Q CB 0.172 28.905 28.738 -0.008 0.000 1.115 23 Q HN 0.376 nan 8.270 nan 0.000 0.513 24 L N 2.845 124.063 121.223 -0.008 0.000 2.483 24 L HA 0.106 4.441 4.340 -0.008 0.000 0.275 24 L C -2.044 174.820 176.870 -0.009 0.000 1.220 24 L CA -1.079 53.754 54.840 -0.011 0.000 0.833 24 L CB -0.559 41.497 42.059 -0.004 0.000 1.102 24 L HN -0.073 nan 8.230 nan 0.000 0.490 25 P HA 0.068 nan 4.420 nan 0.000 0.269 25 P C -0.667 176.631 177.300 -0.004 0.000 1.209 25 P CA -0.181 62.913 63.100 -0.010 0.000 0.776 25 P CB 0.400 32.091 31.700 -0.014 0.000 0.876 26 S N 1.514 117.212 115.700 -0.003 0.000 2.552 26 S HA 0.327 4.792 4.470 -0.008 0.000 0.289 26 S C 1.513 176.114 174.600 0.002 0.000 1.304 26 S CA 1.124 59.325 58.200 0.001 0.000 1.063 26 S CB -0.529 62.672 63.200 0.001 0.000 0.848 26 S HN 0.909 nan 8.310 nan 0.000 0.499 27 G N 2.532 111.335 108.800 0.005 0.000 2.175 27 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.244 27 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.244 27 G C 0.229 175.134 174.900 0.009 0.000 0.982 27 G CA 0.072 45.176 45.100 0.007 0.000 0.641 27 G HN 0.702 nan 8.290 nan 0.000 0.527 28 S N 0.295 116.000 115.700 0.007 0.000 2.600 28 S HA 0.536 5.001 4.470 -0.008 0.000 0.265 28 S C 0.242 174.853 174.600 0.018 0.000 1.325 28 S CA -0.036 58.170 58.200 0.010 0.000 1.002 28 S CB 1.367 64.570 63.200 0.005 0.000 0.921 28 S HN 0.482 nan 8.310 nan 0.000 0.554 29 E N 0.084 120.299 120.200 0.024 0.000 2.256 29 E HA 0.580 4.925 4.350 -0.008 0.000 0.267 29 E C -1.480 175.146 176.600 0.043 0.000 0.892 29 E CA -0.751 55.671 56.400 0.037 0.000 0.775 29 E CB 1.855 31.581 29.700 0.043 0.000 1.207 29 E HN 0.208 nan 8.360 nan 0.000 0.420 30 L N 1.255 122.511 121.223 0.055 0.000 2.409 30 L HA 0.468 4.803 4.340 -0.008 0.000 0.272 30 L C -1.420 175.510 176.870 0.099 0.000 0.980 30 L CA -0.186 54.692 54.840 0.063 0.000 0.826 30 L CB 2.050 44.135 42.059 0.044 0.000 1.268 30 L HN 0.385 nan 8.230 nan 0.000 0.407 31 S N 5.303 121.083 115.700 0.132 0.000 2.500 31 S HA 0.764 5.229 4.470 -0.008 0.000 0.301 31 S C -0.851 173.882 174.600 0.222 0.000 1.092 31 S CA -0.557 57.780 58.200 0.229 0.000 1.030 31 S CB 1.427 64.795 63.200 0.279 0.000 1.031 31 S HN 0.539 nan 8.310 nan 0.000 0.483 32 L N 3.374 124.744 121.223 0.246 0.000 2.329 32 L HA 0.628 4.963 4.340 -0.008 0.000 0.279 32 L C -1.113 175.944 176.870 0.312 0.000 1.014 32 L CA -0.892 54.062 54.840 0.191 0.000 0.814 32 L CB 1.344 43.449 42.059 0.076 0.000 1.257 32 L HN 0.737 nan 8.230 nan 0.000 0.424 33 Y N 2.717 123.101 120.300 0.140 0.000 2.457 33 Y HA 0.602 5.148 4.550 -0.008 0.000 0.343 33 Y C -1.498 174.451 175.900 0.082 0.000 0.994 33 Y CA -0.636 57.554 58.100 0.150 0.000 1.031 33 Y CB 1.896 40.430 38.460 0.124 0.000 1.246 33 Y HN 0.596 nan 8.280 nan 0.000 0.449 34 D N 4.560 124.339 120.400 -1.036 0.000 2.663 34 D HA 0.072 4.707 4.640 -0.008 0.000 0.233 34 D C 0.009 175.837 176.300 -0.786 0.000 1.240 34 D CA -0.429 53.078 54.000 -0.822 0.000 0.774 34 D CB 2.257 42.878 40.800 -0.299 0.000 1.443 34 D HN 0.699 nan 8.370 nan 0.000 0.441 35 I N 2.234 122.527 120.570 -0.461 0.000 2.423 35 I HA -0.036 4.129 4.170 -0.008 0.000 0.254 35 I C 0.994 177.028 176.117 -0.138 0.000 1.151 35 I CA 1.234 62.416 61.300 -0.195 0.000 1.421 35 I CB -0.413 37.558 38.000 -0.049 0.000 1.079 35 I HN 0.483 nan 8.210 nan 0.000 0.431 36 A N 1.208 123.943 122.820 -0.142 0.000 2.520 36 A HA 0.199 4.514 4.320 -0.008 0.000 0.245 36 A C -1.441 176.089 177.584 -0.090 0.000 1.072 36 A CA -0.675 51.306 52.037 -0.094 0.000 0.761 36 A CB -0.546 18.404 19.000 -0.084 0.000 1.004 36 A HN 0.236 nan 8.150 nan 0.000 0.499 37 P HA -0.086 nan 4.420 nan 0.000 0.230 37 P C 1.293 178.560 177.300 -0.055 0.000 1.158 37 P CA 0.534 63.605 63.100 -0.048 0.000 0.769 37 P CB 0.078 31.759 31.700 -0.031 0.000 0.807 38 V N -0.469 119.409 119.914 -0.060 0.000 2.970 38 V HA -0.165 3.950 4.120 -0.008 0.000 0.260 38 V C 1.820 177.869 176.094 -0.075 0.000 1.100 38 V CA 2.253 64.517 62.300 -0.060 0.000 1.122 38 V CB -1.409 30.382 31.823 -0.054 0.000 0.721 38 V HN 0.147 nan 8.190 nan 0.000 0.483 39 T N 1.318 115.819 114.554 -0.089 0.000 2.720 39 T HA -0.110 4.235 4.350 -0.008 0.000 0.268 39 T C -0.154 174.479 174.700 -0.110 0.000 1.037 39 T CA 2.094 64.135 62.100 -0.098 0.000 1.144 39 T CB -1.257 67.537 68.868 -0.123 0.000 0.864 39 T HN 0.504 nan 8.240 nan 0.000 0.444 40 P HA -0.004 nan 4.420 nan 0.000 0.218 40 P C 1.701 178.916 177.300 -0.142 0.000 1.149 40 P CA 1.031 64.027 63.100 -0.172 0.000 0.817 40 P CB -0.455 31.144 31.700 -0.168 0.000 0.785 41 G N -0.471 108.263 108.800 -0.110 0.000 2.421 41 G HA2 -0.177 3.779 3.960 -0.008 0.000 0.217 41 G HA3 -0.177 3.779 3.960 -0.008 0.000 0.217 41 G C 1.566 176.400 174.900 -0.110 0.000 1.143 41 G CA 0.375 45.413 45.100 -0.104 0.000 0.784 41 G HN 0.142 nan 8.290 nan 0.000 0.541 42 V N 1.470 121.326 119.914 -0.096 0.000 2.343 42 V HA -0.152 3.963 4.120 -0.008 0.000 0.247 42 V C 3.279 179.314 176.094 -0.098 0.000 1.051 42 V CA 2.059 64.308 62.300 -0.085 0.000 1.036 42 V CB -0.751 31.033 31.823 -0.066 0.000 0.654 42 V HN 0.458 nan 8.190 nan 0.000 0.451 43 A N -0.431 122.324 122.820 -0.109 0.000 1.897 43 A HA -0.111 4.204 4.320 -0.008 0.000 0.215 43 A C 2.372 179.872 177.584 -0.141 0.000 1.181 43 A CA 1.761 53.732 52.037 -0.109 0.000 0.620 43 A CB -0.571 18.352 19.000 -0.128 0.000 0.821 43 A HN 0.324 nan 8.150 nan 0.000 0.443 44 V N 0.879 120.690 119.914 -0.172 0.000 2.343 44 V HA -0.245 3.870 4.120 -0.008 0.000 0.247 44 V C 2.445 178.282 176.094 -0.428 0.000 1.051 44 V CA 2.353 64.509 62.300 -0.240 0.000 1.036 44 V CB -0.756 30.950 31.823 -0.194 0.000 0.654 44 V HN 0.710 nan 8.190 nan 0.000 0.451 45 D N 0.478 120.688 120.400 -0.318 0.000 2.106 45 D HA -0.207 4.429 4.640 -0.008 0.000 0.191 45 D C 2.004 178.173 176.300 -0.219 0.000 0.997 45 D CA 1.806 55.630 54.000 -0.293 0.000 0.834 45 D CB -0.291 40.420 40.800 -0.148 0.000 0.956 45 D HN 0.401 nan 8.370 nan 0.000 0.448 46 L N 0.467 121.609 121.223 -0.136 0.000 2.141 46 L HA -0.128 4.207 4.340 -0.008 0.000 0.209 46 L C 2.617 179.461 176.870 -0.043 0.000 1.094 46 L CA 1.246 56.045 54.840 -0.069 0.000 0.763 46 L CB -0.577 41.455 42.059 -0.045 0.000 0.908 46 L HN 0.133 nan 8.230 nan 0.000 0.437 47 S N -1.589 114.065 115.700 -0.076 0.000 2.469 47 S HA -0.212 4.253 4.470 -0.008 0.000 0.238 47 S C 1.542 176.221 174.600 0.133 0.000 0.998 47 S CA 0.852 59.056 58.200 0.007 0.000 0.957 47 S CB -0.756 62.441 63.200 -0.005 0.000 0.764 47 S HN 0.577 nan 8.310 nan 0.000 0.514 48 H N -0.042 119.020 119.070 -0.012 0.000 2.547 48 H HA 0.349 4.901 4.556 -0.008 0.000 0.266 48 H C 0.031 175.354 175.328 -0.007 0.000 0.988 48 H CA -0.198 55.844 56.048 -0.010 0.000 1.147 48 H CB 0.079 29.834 29.762 -0.011 0.000 1.365 48 H HN 0.419 nan 8.280 nan 0.000 0.589 49 I N 3.588 124.223 120.570 0.109 0.000 2.395 49 I HA 0.091 4.257 4.170 -0.008 0.000 0.289 49 I C -1.903 174.240 176.117 0.042 0.000 1.023 49 I CA -2.072 59.263 61.300 0.058 0.000 1.350 49 I CB 1.386 39.407 38.000 0.035 0.000 1.409 49 I HN -0.094 nan 8.210 nan 0.000 0.507 50 P HA 0.112 nan 4.420 nan 0.000 0.225 50 P C -0.552 176.756 177.300 0.015 0.000 1.830 50 P CA -0.192 62.919 63.100 0.019 0.000 1.051 50 P CB -0.380 31.326 31.700 0.011 0.000 1.929 51 T N -2.166 112.398 114.554 0.017 0.000 2.932 51 T HA 0.644 4.989 4.350 -0.008 0.000 0.289 51 T C 0.374 175.081 174.700 0.013 0.000 1.039 51 T CA -1.037 61.071 62.100 0.012 0.000 1.024 51 T CB 1.786 70.660 68.868 0.011 0.000 1.090 51 T HN 0.075 nan 8.240 nan 0.000 0.496 52 A N 1.813 124.638 122.820 0.010 0.000 3.077 52 A HA 0.570 4.885 4.320 -0.008 0.000 0.255 52 A C -0.093 177.498 177.584 0.012 0.000 1.728 52 A CA -0.517 51.527 52.037 0.011 0.000 1.383 52 A CB -1.084 17.921 19.000 0.008 0.000 1.097 52 A HN 0.755 nan 8.150 nan 0.000 0.634 53 V N 1.856 121.778 119.914 0.015 0.000 2.488 53 V HA 0.209 4.325 4.120 -0.008 0.000 0.293 53 V C 0.104 176.211 176.094 0.021 0.000 1.027 53 V CA -0.842 61.468 62.300 0.017 0.000 0.862 53 V CB 1.672 33.503 31.823 0.014 0.000 1.008 53 V HN 0.732 nan 8.190 nan 0.000 0.428 54 K N 5.186 125.601 120.400 0.025 0.000 2.298 54 K HA 0.604 4.919 4.320 -0.008 0.000 0.280 54 K C -0.983 175.638 176.600 0.034 0.000 1.032 54 K CA -0.210 56.095 56.287 0.029 0.000 0.958 54 K CB 1.094 33.614 32.500 0.034 0.000 0.978 54 K HN 0.701 nan 8.250 nan 0.000 0.472 55 I N 3.184 123.769 120.570 0.025 0.000 2.619 55 I HA 0.384 4.549 4.170 -0.008 0.000 0.292 55 I C -1.615 174.499 176.117 -0.006 0.000 1.100 55 I CA -0.716 60.596 61.300 0.020 0.000 1.043 55 I CB 1.732 39.735 38.000 0.006 0.000 1.239 55 I HN 0.722 nan 8.210 nan 0.000 0.420 56 K N 4.185 124.584 120.400 -0.002 0.000 2.508 56 K HA 0.784 5.100 4.320 -0.008 0.000 0.260 56 K C -1.166 175.289 176.600 -0.241 0.000 0.949 56 K CA -0.642 55.558 56.287 -0.145 0.000 0.834 56 K CB 2.260 34.691 32.500 -0.115 0.000 1.365 56 K HN 0.729 nan 8.250 nan 0.000 0.437 57 G N 1.623 110.110 108.800 -0.522 0.000 2.533 57 G HA2 0.772 4.727 3.960 -0.008 0.000 0.304 57 G HA3 0.772 4.727 3.960 -0.008 0.000 0.304 57 G C -1.674 172.716 174.900 -0.849 0.000 1.263 57 G CA -0.589 44.257 45.100 -0.423 0.000 0.964 57 G HN 0.341 nan 8.290 nan 0.000 0.479 58 F N 0.320 120.299 119.950 0.049 0.000 2.581 58 F HA 0.635 5.157 4.527 -0.008 0.000 0.311 58 F C 0.518 176.336 175.800 0.029 0.000 1.113 58 F CA -0.664 57.389 58.000 0.090 0.000 0.935 58 F CB 2.773 41.895 39.000 0.203 0.000 1.232 58 F HN 0.702 nan 8.300 nan 0.000 0.445 59 S N 0.836 116.644 115.700 0.180 0.000 2.841 59 S HA 1.001 5.466 4.470 -0.008 0.000 0.318 59 S C -0.029 174.658 174.600 0.147 0.000 1.127 59 S CA -0.367 57.846 58.200 0.022 0.000 0.883 59 S CB 1.459 64.635 63.200 -0.039 0.000 1.271 59 S HN 1.922 nan 8.310 nan 0.000 0.567 60 G N 0.546 109.396 108.800 0.084 0.000 2.615 60 G HA2 -0.159 3.797 3.960 -0.008 0.000 0.218 60 G HA3 -0.159 3.797 3.960 -0.008 0.000 0.218 60 G C -0.004 175.034 174.900 0.229 0.000 1.339 60 G CA 0.225 45.404 45.100 0.132 0.000 0.884 60 G HN 0.788 nan 8.290 nan 0.000 0.559 61 E N -0.182 120.128 120.200 0.185 0.000 2.400 61 E HA 0.104 4.450 4.350 -0.008 0.000 0.195 61 E C 0.082 176.763 176.600 0.135 0.000 1.012 61 E CA 0.356 56.861 56.400 0.174 0.000 0.875 61 E CB 0.341 30.095 29.700 0.089 0.000 0.859 61 E HN 0.350 nan 8.360 nan 0.000 0.498 62 D N -0.130 120.333 120.400 0.105 0.000 2.373 62 D HA 0.217 4.852 4.640 -0.008 0.000 0.227 62 D C 0.118 176.312 176.300 -0.176 0.000 1.091 62 D CA -0.294 53.685 54.000 -0.036 0.000 0.840 62 D CB 1.438 42.233 40.800 -0.009 0.000 1.060 62 D HN -0.005 nan 8.370 nan 0.000 0.502 63 A N 3.066 125.573 122.820 -0.521 0.000 2.238 63 A HA -0.002 4.314 4.320 -0.008 0.000 0.208 63 A C 1.942 179.264 177.584 -0.436 0.000 1.177 63 A CA 0.547 52.071 52.037 -0.855 0.000 0.804 63 A CB -0.251 18.076 19.000 -1.122 0.000 0.823 63 A HN 0.605 nan 8.150 nan 0.000 0.482 64 T N 1.851 116.229 114.554 -0.293 0.000 2.624 64 T HA -0.141 4.205 4.350 -0.008 0.000 0.268 64 T C -0.202 174.317 174.700 -0.301 0.000 1.041 64 T CA 2.121 64.082 62.100 -0.232 0.000 1.159 64 T CB -1.144 67.633 68.868 -0.152 0.000 0.863 64 T HN 0.504 nan 8.240 nan 0.000 0.434 65 P HA 0.039 nan 4.420 nan 0.000 0.220 65 P C 1.224 177.999 177.300 -0.875 0.000 1.148 65 P CA 1.244 63.974 63.100 -0.617 0.000 0.803 65 P CB -0.185 31.095 31.700 -0.701 0.000 0.782 66 A N -0.355 121.954 122.820 -0.852 0.000 1.970 66 A HA -0.016 4.299 4.320 -0.008 0.000 0.216 66 A C 2.248 179.718 177.584 -0.189 0.000 1.170 66 A CA 0.910 52.684 52.037 -0.438 0.000 0.645 66 A CB -1.335 17.622 19.000 -0.072 0.000 0.816 66 A HN 0.143 nan 8.150 nan 0.000 0.447 67 L N -0.352 120.749 121.223 -0.203 0.000 2.341 67 L HA 0.039 4.374 4.340 -0.008 0.000 0.214 67 L C 0.383 177.199 176.870 -0.089 0.000 1.115 67 L CA -0.044 54.725 54.840 -0.118 0.000 0.820 67 L CB -0.286 41.698 42.059 -0.125 0.000 0.944 67 L HN 0.337 nan 8.230 nan 0.000 0.452 68 E N 0.767 120.896 120.200 -0.118 0.000 2.493 68 E HA 0.080 4.426 4.350 -0.008 0.000 0.255 68 E C 1.095 177.669 176.600 -0.042 0.000 0.999 68 E CA 0.673 57.026 56.400 -0.077 0.000 0.934 68 E CB 0.216 29.864 29.700 -0.087 0.000 0.940 68 E HN 0.346 nan 8.360 nan 0.000 0.473 69 G N 2.508 111.293 108.800 -0.025 0.000 2.162 69 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.260 69 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.260 69 G C 0.375 175.276 174.900 0.000 0.000 0.976 69 G CA 0.019 45.114 45.100 -0.008 0.000 0.655 69 G HN 0.781 nan 8.290 nan 0.000 0.533 70 A N -0.043 122.775 122.820 -0.002 0.000 2.440 70 A HA 0.550 4.865 4.320 -0.008 0.000 0.251 70 A C 1.130 178.726 177.584 0.019 0.000 1.089 70 A CA 0.753 52.797 52.037 0.012 0.000 0.779 70 A CB 0.347 19.355 19.000 0.012 0.000 1.022 70 A HN 0.247 nan 8.150 nan 0.000 0.492 71 D N 0.719 121.133 120.400 0.023 0.000 2.324 71 D HA 0.119 4.755 4.640 -0.008 0.000 0.212 71 D C -0.107 176.217 176.300 0.041 0.000 0.984 71 D CA 1.109 55.125 54.000 0.027 0.000 0.885 71 D CB 0.480 41.290 40.800 0.016 0.000 0.996 71 D HN 0.258 nan 8.370 nan 0.000 0.505 72 V N 1.568 121.507 119.914 0.042 0.000 2.638 72 V HA 0.307 4.423 4.120 -0.008 0.000 0.306 72 V C -0.345 175.793 176.094 0.072 0.000 1.052 72 V CA -0.786 61.550 62.300 0.061 0.000 0.885 72 V CB 2.846 34.685 31.823 0.028 0.000 0.999 72 V HN -0.241 nan 8.190 nan 0.000 0.424 73 V N 6.008 125.981 119.914 0.099 0.000 2.409 73 V HA 0.501 4.616 4.120 -0.008 0.000 0.291 73 V C -0.384 175.780 176.094 0.116 0.000 1.020 73 V CA -0.481 61.874 62.300 0.093 0.000 0.848 73 V CB 1.664 33.533 31.823 0.077 0.000 0.990 73 V HN 0.639 nan 8.190 nan 0.000 0.430 74 L N 6.120 127.406 121.223 0.106 0.000 2.280 74 L HA 0.582 4.917 4.340 -0.008 0.000 0.287 74 L C -0.485 176.434 176.870 0.081 0.000 1.023 74 L CA -0.307 54.596 54.840 0.105 0.000 0.819 74 L CB 1.496 43.619 42.059 0.106 0.000 1.212 74 L HN 0.504 nan 8.230 nan 0.000 0.420 75 I N 2.994 123.603 120.570 0.065 0.000 2.337 75 I HA 0.112 4.278 4.170 -0.008 0.000 0.285 75 I C 0.778 176.915 176.117 0.032 0.000 1.041 75 I CA 0.087 61.420 61.300 0.054 0.000 1.199 75 I CB 1.344 39.370 38.000 0.045 0.000 1.370 75 I HN 0.672 nan 8.210 nan 0.000 0.470 76 S N 3.559 119.281 115.700 0.037 0.000 2.593 76 S HA 0.383 4.849 4.470 -0.008 0.000 0.236 76 S C 0.740 175.348 174.600 0.014 0.000 0.991 76 S CA -0.547 57.664 58.200 0.019 0.000 0.963 76 S CB 0.370 63.583 63.200 0.021 0.000 0.865 76 S HN 0.567 nan 8.310 nan 0.000 0.488 77 A N 0.991 123.825 122.820 0.023 0.000 2.425 77 A HA 0.706 5.021 4.320 -0.008 0.000 0.242 77 A C 1.080 178.660 177.584 -0.007 0.000 1.077 77 A CA 0.418 52.465 52.037 0.017 0.000 0.781 77 A CB -0.597 18.430 19.000 0.044 0.000 1.020 77 A HN 1.711 nan 8.150 nan 0.000 0.494 78 G N -1.554 107.237 108.800 -0.014 0.000 2.343 78 G HA2 0.473 4.429 3.960 -0.008 0.000 0.562 78 G HA3 0.473 4.429 3.960 -0.008 0.000 0.562 78 G C -0.654 174.231 174.900 -0.026 0.000 1.269 78 G CA -0.001 45.081 45.100 -0.030 0.000 1.011 78 G HN 2.285 nan 8.290 nan 0.000 0.498 79 V N -3.184 116.712 119.914 -0.030 0.000 2.656 79 V HA 0.899 5.014 4.120 -0.008 0.000 0.307 79 V C 0.875 176.958 176.094 -0.019 0.000 1.051 79 V CA 0.430 62.716 62.300 -0.022 0.000 0.893 79 V CB 0.941 32.752 31.823 -0.020 0.000 0.999 79 V HN 2.516 nan 8.190 nan 0.000 0.426 80 A N 3.662 126.473 122.820 -0.014 0.000 1.956 80 A HA 0.465 4.781 4.320 -0.008 0.000 0.212 80 A C 1.087 178.665 177.584 -0.010 0.000 1.188 80 A CA 0.469 52.498 52.037 -0.013 0.000 0.675 80 A CB 0.123 19.116 19.000 -0.012 0.000 0.845 80 A HN 0.833 nan 8.150 nan 0.000 0.455 81 R N -1.124 119.370 120.500 -0.009 0.000 2.548 81 R HA 0.545 4.880 4.340 -0.008 0.000 0.280 81 R C -1.270 175.027 176.300 -0.006 0.000 1.061 81 R CA -0.420 55.677 56.100 -0.006 0.000 0.915 81 R CB 1.965 32.261 30.300 -0.006 0.000 1.210 81 R HN 0.246 nan 8.270 nan 0.000 0.442 82 K N 2.731 123.129 120.400 -0.004 0.000 2.502 82 K HA 0.497 4.812 4.320 -0.008 0.000 0.257 82 K C -2.760 173.839 176.600 -0.001 0.000 0.938 82 K CA -2.004 54.281 56.287 -0.003 0.000 0.819 82 K CB 2.130 34.628 32.500 -0.004 0.000 1.333 82 K HN 0.187 nan 8.250 nan 0.000 0.434 83 P HA 0.080 nan 4.420 nan 0.000 0.264 83 P C 0.182 177.483 177.300 0.002 0.000 1.193 83 P CA 0.996 64.096 63.100 -0.000 0.000 0.763 83 P CB 0.729 32.428 31.700 -0.001 0.000 0.810 84 G N 1.963 110.765 108.800 0.003 0.000 2.179 84 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.260 84 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.260 84 G C 0.097 175.002 174.900 0.008 0.000 0.977 84 G CA -0.042 45.061 45.100 0.005 0.000 0.641 84 G HN 0.522 nan 8.290 nan 0.000 0.533 85 M N 1.994 121.598 119.600 0.007 0.000 2.205 85 M HA 0.479 4.954 4.480 -0.008 0.000 0.344 85 M C -0.019 176.289 176.300 0.013 0.000 1.085 85 M CA -0.791 54.516 55.300 0.012 0.000 1.001 85 M CB 1.057 33.662 32.600 0.009 0.000 1.626 85 M HN 0.374 nan 8.290 nan 0.000 0.442 86 D N 3.152 123.563 120.400 0.019 0.000 2.529 86 D HA 0.233 4.869 4.640 -0.008 0.000 0.273 86 D C 0.881 177.197 176.300 0.027 0.000 1.197 86 D CA -0.585 53.425 54.000 0.018 0.000 1.070 86 D CB 0.428 41.238 40.800 0.016 0.000 1.134 86 D HN 0.690 nan 8.370 nan 0.000 0.590 87 R N -0.257 120.257 120.500 0.023 0.000 2.091 87 R HA -0.182 4.153 4.340 -0.008 0.000 0.238 87 R C 1.712 178.057 176.300 0.075 0.000 1.136 87 R CA 2.064 58.184 56.100 0.033 0.000 0.959 87 R CB -1.050 29.255 30.300 0.009 0.000 0.856 87 R HN 0.453 nan 8.270 nan 0.000 0.437 88 S N 0.895 116.637 115.700 0.069 0.000 2.382 88 S HA -0.143 4.323 4.470 -0.008 0.000 0.228 88 S C 1.313 176.007 174.600 0.157 0.000 1.027 88 S CA 1.293 59.564 58.200 0.118 0.000 0.991 88 S CB -0.240 63.006 63.200 0.076 0.000 0.823 88 S HN 0.325 nan 8.310 nan 0.000 0.469 89 D N 1.940 122.396 120.400 0.093 0.000 2.103 89 D HA 0.073 4.708 4.640 -0.008 0.000 0.199 89 D C 1.987 178.317 176.300 0.050 0.000 0.978 89 D CA 0.811 54.852 54.000 0.069 0.000 0.829 89 D CB -0.463 40.362 40.800 0.042 0.000 0.981 89 D HN 0.345 nan 8.370 nan 0.000 0.464 90 L N -0.074 121.179 121.223 0.049 0.000 2.083 90 L HA -0.140 4.196 4.340 -0.008 0.000 0.209 90 L C 2.341 179.213 176.870 0.004 0.000 1.083 90 L CA 0.717 55.569 54.840 0.019 0.000 0.752 90 L CB -0.396 41.678 42.059 0.025 0.000 0.899 90 L HN -0.019 nan 8.230 nan 0.000 0.433 91 F N 1.107 121.024 119.950 -0.055 0.000 2.102 91 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 91 F C 2.416 178.139 175.800 -0.128 0.000 1.105 91 F CA 1.619 59.562 58.000 -0.096 0.000 1.239 91 F CB -0.363 38.589 39.000 -0.080 0.000 0.991 91 F HN 0.094 nan 8.300 nan 0.000 0.474 92 N N 0.505 119.100 118.700 -0.175 0.000 2.188 92 N HA -0.142 4.593 4.740 -0.008 0.000 0.184 92 N C 2.097 177.463 175.510 -0.240 0.000 1.018 92 N CA 1.576 54.487 53.050 -0.231 0.000 0.858 92 N CB -0.530 38.015 38.487 0.097 0.000 0.989 92 N HN 0.271 nan 8.380 nan 0.000 0.426 93 V N 2.226 122.049 119.914 -0.152 0.000 2.295 93 V HA -0.202 3.913 4.120 -0.008 0.000 0.246 93 V C 1.874 177.855 176.094 -0.189 0.000 1.049 93 V CA 1.479 63.711 62.300 -0.113 0.000 1.024 93 V CB -0.466 31.320 31.823 -0.062 0.000 0.648 93 V HN 0.287 nan 8.190 nan 0.000 0.447 94 N N 0.337 118.879 118.700 -0.265 0.000 2.188 94 N HA -0.059 4.676 4.740 -0.008 0.000 0.184 94 N C 1.834 177.101 175.510 -0.405 0.000 1.018 94 N CA 1.513 54.403 53.050 -0.266 0.000 0.858 94 N CB -0.524 37.839 38.487 -0.207 0.000 0.989 94 N HN 0.478 nan 8.380 nan 0.000 0.426 95 A N 0.535 122.889 122.820 -0.778 0.000 1.902 95 A HA 0.010 4.325 4.320 -0.008 0.000 0.217 95 A C 2.356 179.547 177.584 -0.653 0.000 1.181 95 A CA 1.860 53.234 52.037 -1.106 0.000 0.623 95 A CB -1.146 16.426 19.000 -2.380 0.000 0.818 95 A HN 0.345 nan 8.150 nan 0.000 0.443 96 G N -0.115 108.489 108.800 -0.327 0.000 2.402 96 G HA2 -0.158 3.797 3.960 -0.008 0.000 0.216 96 G HA3 -0.158 3.797 3.960 -0.008 0.000 0.216 96 G C 1.531 176.439 174.900 0.013 0.000 1.162 96 G CA 1.075 46.223 45.100 0.080 0.000 0.777 96 G HN 0.469 nan 8.290 nan 0.000 0.539 97 I N 0.320 120.857 120.570 -0.056 0.000 2.202 97 I HA -0.142 4.023 4.170 -0.008 0.000 0.242 97 I C 2.773 178.877 176.117 -0.022 0.000 1.091 97 I CA 0.497 61.783 61.300 -0.023 0.000 1.368 97 I CB -0.192 37.786 38.000 -0.036 0.000 1.058 97 I HN 0.023 nan 8.210 nan 0.000 0.410 98 V N 1.021 120.891 119.914 -0.073 0.000 2.343 98 V HA -0.315 3.800 4.120 -0.008 0.000 0.247 98 V C 2.514 178.599 176.094 -0.015 0.000 1.051 98 V CA 1.964 64.232 62.300 -0.053 0.000 1.036 98 V CB -0.723 31.042 31.823 -0.097 0.000 0.654 98 V HN 0.420 nan 8.190 nan 0.000 0.451 99 K N 0.554 120.960 120.400 0.009 0.000 2.063 99 K HA -0.268 4.047 4.320 -0.008 0.000 0.208 99 K C 2.203 178.830 176.600 0.045 0.000 1.048 99 K CA 1.919 58.246 56.287 0.068 0.000 0.928 99 K CB -0.310 32.306 32.500 0.192 0.000 0.713 99 K HN 0.492 nan 8.250 nan 0.000 0.442 100 N N 1.227 119.952 118.700 0.041 0.000 2.058 100 N HA -0.169 4.566 4.740 -0.008 0.000 0.191 100 N C 1.855 177.369 175.510 0.006 0.000 1.037 100 N CA 1.555 54.620 53.050 0.026 0.000 0.848 100 N CB -0.250 38.258 38.487 0.034 0.000 1.021 100 N HN 0.250 nan 8.380 nan 0.000 0.422 101 L N 0.220 121.448 121.223 0.009 0.000 2.109 101 L HA -0.047 4.288 4.340 -0.008 0.000 0.207 101 L C 2.427 179.290 176.870 -0.011 0.000 1.086 101 L CA 0.500 55.336 54.840 -0.008 0.000 0.760 101 L CB -0.262 41.810 42.059 0.021 0.000 0.910 101 L HN -0.015 nan 8.230 nan 0.000 0.437 102 V N -0.544 119.373 119.914 0.005 0.000 2.515 102 V HA -0.265 3.850 4.120 -0.008 0.000 0.250 102 V C 2.410 178.509 176.094 0.008 0.000 1.058 102 V CA 1.383 63.691 62.300 0.013 0.000 1.064 102 V CB -0.462 31.373 31.823 0.020 0.000 0.675 102 V HN 0.474 nan 8.190 nan 0.000 0.461 103 Q N -0.428 119.374 119.800 0.003 0.000 2.096 103 Q HA -0.272 4.064 4.340 -0.008 0.000 0.204 103 Q C 2.441 178.430 176.000 -0.019 0.000 0.982 103 Q CA 1.950 57.751 55.803 -0.003 0.000 0.850 103 Q CB -0.157 28.581 28.738 -0.001 0.000 0.901 103 Q HN 0.695 nan 8.270 nan 0.000 0.422 104 Q N -0.460 119.317 119.800 -0.038 0.000 2.079 104 Q HA -0.120 4.215 4.340 -0.008 0.000 0.200 104 Q C 2.259 178.224 176.000 -0.059 0.000 0.974 104 Q CA 1.341 57.102 55.803 -0.069 0.000 0.840 104 Q CB -0.006 28.657 28.738 -0.124 0.000 0.898 104 Q HN 0.247 nan 8.270 nan 0.000 0.430 105 V N 1.381 121.272 119.914 -0.039 0.000 2.287 105 V HA -0.296 3.819 4.120 -0.008 0.000 0.248 105 V C 2.347 178.441 176.094 -0.000 0.000 1.053 105 V CA 1.950 64.241 62.300 -0.016 0.000 1.027 105 V CB -1.005 30.824 31.823 0.011 0.000 0.646 105 V HN 0.386 nan 8.190 nan 0.000 0.447 106 A N -0.585 122.240 122.820 0.008 0.000 2.019 106 A HA -0.244 4.072 4.320 -0.008 0.000 0.219 106 A C 2.351 179.938 177.584 0.005 0.000 1.164 106 A CA 2.073 54.121 52.037 0.019 0.000 0.644 106 A CB -0.417 18.598 19.000 0.025 0.000 0.805 106 A HN 0.555 nan 8.150 nan 0.000 0.449 107 K N -1.306 119.088 120.400 -0.010 0.000 2.076 107 K HA -0.066 4.249 4.320 -0.008 0.000 0.204 107 K C 1.679 178.265 176.600 -0.023 0.000 1.051 107 K CA 1.717 57.994 56.287 -0.017 0.000 0.949 107 K CB -0.052 32.432 32.500 -0.027 0.000 0.726 107 K HN 0.419 nan 8.250 nan 0.000 0.443 108 T N -0.593 113.942 114.554 -0.033 0.000 3.046 108 T HA 0.019 4.364 4.350 -0.008 0.000 0.242 108 T C 0.771 175.454 174.700 -0.028 0.000 1.018 108 T CA 0.671 62.746 62.100 -0.041 0.000 1.131 108 T CB 0.242 69.068 68.868 -0.070 0.000 0.904 108 T HN 0.502 nan 8.240 nan 0.000 0.459 109 C N 1.759 121.048 119.300 -0.017 0.000 3.465 109 C HA 0.493 4.949 4.460 -0.008 0.000 0.193 109 C C -1.858 173.141 174.990 0.015 0.000 1.515 109 C CA -1.824 57.192 59.018 -0.002 0.000 1.340 109 C CB 0.156 27.893 27.740 -0.004 0.000 1.928 109 C HN 0.195 nan 8.230 nan 0.000 0.510 110 P HA -0.063 nan 4.420 nan 0.000 0.226 110 P C 0.998 178.321 177.300 0.039 0.000 1.153 110 P CA 1.370 64.489 63.100 0.032 0.000 0.777 110 P CB 0.158 31.875 31.700 0.028 0.000 0.794 111 K N -0.453 119.965 120.400 0.030 0.000 2.404 111 K HA 0.283 4.598 4.320 -0.008 0.000 0.194 111 K C 0.991 177.618 176.600 0.045 0.000 1.023 111 K CA -0.279 56.027 56.287 0.031 0.000 1.094 111 K CB 0.262 32.775 32.500 0.020 0.000 0.841 111 K HN 0.062 nan 8.250 nan 0.000 0.523 112 A N 0.928 123.780 122.820 0.053 0.000 2.351 112 A HA 0.166 4.482 4.320 -0.008 0.000 0.257 112 A C 0.140 177.791 177.584 0.112 0.000 1.087 112 A CA -0.542 51.537 52.037 0.070 0.000 0.798 112 A CB 0.298 19.335 19.000 0.063 0.000 1.033 112 A HN 0.301 nan 8.150 nan 0.000 0.488 113 C N 1.252 120.639 119.300 0.145 0.000 2.637 113 C HA 0.406 4.861 4.460 -0.008 0.000 0.418 113 C C 0.357 175.509 174.990 0.269 0.000 1.319 113 C CA 0.209 59.383 59.018 0.261 0.000 1.949 113 C CB -1.444 26.476 27.740 0.299 0.000 2.639 113 C HN 0.573 nan 8.230 nan 0.000 0.594 114 I N 2.722 123.504 120.570 0.354 0.000 2.418 114 I HA 0.497 4.663 4.170 -0.008 0.000 0.287 114 I C 0.605 176.953 176.117 0.385 0.000 1.008 114 I CA 0.166 61.637 61.300 0.285 0.000 1.104 114 I CB 1.379 39.496 38.000 0.195 0.000 1.264 114 I HN 0.779 nan 8.210 nan 0.000 0.438 115 G N 7.275 116.246 108.800 0.286 0.000 2.437 115 G HA2 0.597 4.553 3.960 -0.008 0.000 0.315 115 G HA3 0.597 4.553 3.960 -0.008 0.000 0.315 115 G C -0.533 174.400 174.900 0.055 0.000 1.210 115 G CA -0.361 44.847 45.100 0.180 0.000 0.943 115 G HN 0.343 nan 8.290 nan 0.000 0.471 116 I N 4.048 124.626 120.570 0.013 0.000 2.301 116 I HA 0.243 4.408 4.170 -0.008 0.000 0.292 116 I C 0.859 176.929 176.117 -0.079 0.000 1.046 116 I CA -0.369 60.923 61.300 -0.013 0.000 1.282 116 I CB 1.276 39.272 38.000 -0.005 0.000 1.409 116 I HN 0.471 nan 8.210 nan 0.000 0.484 117 I N 3.564 124.100 120.570 -0.057 0.000 2.731 117 I HA -0.042 4.123 4.170 -0.008 0.000 0.260 117 I C 1.029 177.128 176.117 -0.029 0.000 1.138 117 I CA 0.561 61.824 61.300 -0.061 0.000 1.461 117 I CB 0.024 38.004 38.000 -0.034 0.000 1.128 117 I HN 0.484 nan 8.210 nan 0.000 0.438 118 T N 3.172 117.711 114.554 -0.025 0.000 2.905 118 T HA -0.012 4.333 4.350 -0.008 0.000 0.299 118 T C 0.264 174.948 174.700 -0.027 0.000 1.024 118 T CA 0.192 62.276 62.100 -0.027 0.000 1.151 118 T CB -0.091 68.753 68.868 -0.041 0.000 0.987 118 T HN 0.132 nan 8.240 nan 0.000 0.535 119 N N 3.777 122.468 118.700 -0.016 0.000 2.508 119 N HA 0.337 5.072 4.740 -0.008 0.000 0.285 119 N C -2.507 172.999 175.510 -0.007 0.000 1.144 119 N CA -1.747 51.301 53.050 -0.003 0.000 0.978 119 N CB 1.280 39.767 38.487 -0.001 0.000 1.180 119 N HN 0.332 nan 8.380 nan 0.000 0.484 120 P HA 0.132 nan 4.420 nan 0.000 0.291 120 P C 0.897 178.184 177.300 -0.022 0.000 1.340 120 P CA -0.254 62.854 63.100 0.013 0.000 0.799 120 P CB 0.953 32.672 31.700 0.032 0.000 0.917 121 V N 3.420 123.310 119.914 -0.039 0.000 2.453 121 V HA -0.290 3.825 4.120 -0.008 0.000 0.252 121 V C 2.089 178.026 176.094 -0.261 0.000 1.068 121 V CA 1.924 64.150 62.300 -0.123 0.000 1.070 121 V CB -1.098 30.637 31.823 -0.145 0.000 0.664 121 V HN 0.494 nan 8.190 nan 0.000 0.461 122 N N -0.167 118.343 118.700 -0.316 0.000 2.205 122 N HA -0.134 4.601 4.740 -0.008 0.000 0.186 122 N C 1.821 177.302 175.510 -0.048 0.000 1.015 122 N CA 1.986 54.827 53.050 -0.349 0.000 0.862 122 N CB -0.388 37.988 38.487 -0.184 0.000 0.986 122 N HN 0.500 nan 8.380 nan 0.000 0.429 123 T N -0.844 113.688 114.554 -0.037 0.000 3.021 123 T HA -0.015 4.330 4.350 -0.008 0.000 0.245 123 T C 1.998 176.689 174.700 -0.014 0.000 1.028 123 T CA 1.306 63.418 62.100 0.020 0.000 1.139 123 T CB -0.314 68.623 68.868 0.114 0.000 0.884 123 T HN 0.460 nan 8.240 nan 0.000 0.457 124 T N 0.880 115.415 114.554 -0.032 0.000 2.881 124 T HA -0.032 4.314 4.350 -0.008 0.000 0.270 124 T C 1.984 176.627 174.700 -0.095 0.000 1.068 124 T CA 0.646 62.699 62.100 -0.080 0.000 1.131 124 T CB -0.815 67.999 68.868 -0.090 0.000 0.871 124 T HN 0.140 nan 8.240 nan 0.000 0.479 125 V N 1.764 121.614 119.914 -0.107 0.000 2.453 125 V HA 0.019 4.134 4.120 -0.008 0.000 0.247 125 V C 3.190 179.044 176.094 -0.399 0.000 1.048 125 V CA 1.399 63.600 62.300 -0.164 0.000 1.049 125 V CB -1.245 30.554 31.823 -0.039 0.000 0.672 125 V HN 0.680 nan 8.190 nan 0.000 0.457 126 A N -0.116 122.406 122.820 -0.498 0.000 1.930 126 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 126 A C 2.160 179.658 177.584 -0.143 0.000 1.175 126 A CA 1.596 53.361 52.037 -0.453 0.000 0.627 126 A CB -0.465 18.384 19.000 -0.251 0.000 0.815 126 A HN 0.500 nan 8.150 nan 0.000 0.443 127 I N -0.217 120.306 120.570 -0.079 0.000 2.179 127 I HA -0.302 3.864 4.170 -0.008 0.000 0.242 127 I C 3.015 179.114 176.117 -0.029 0.000 1.088 127 I CA 1.102 62.398 61.300 -0.006 0.000 1.357 127 I CB -0.409 37.580 38.000 -0.019 0.000 1.051 127 I HN 0.361 nan 8.210 nan 0.000 0.409 128 A N 0.801 123.587 122.820 -0.055 0.000 1.892 128 A HA -0.244 4.071 4.320 -0.008 0.000 0.218 128 A C 2.529 180.071 177.584 -0.070 0.000 1.188 128 A CA 2.197 54.215 52.037 -0.033 0.000 0.631 128 A CB -0.939 18.057 19.000 -0.006 0.000 0.822 128 A HN 0.465 nan 8.150 nan 0.000 0.447 129 A N -0.688 122.051 122.820 -0.135 0.000 1.898 129 A HA -0.151 4.164 4.320 -0.008 0.000 0.216 129 A C 1.996 179.357 177.584 -0.372 0.000 1.181 129 A CA 1.859 53.663 52.037 -0.389 0.000 0.620 129 A CB -0.521 18.340 19.000 -0.232 0.000 0.819 129 A HN 0.659 nan 8.150 nan 0.000 0.442 130 E N -0.343 119.762 120.200 -0.159 0.000 2.077 130 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 130 E C 1.866 178.427 176.600 -0.066 0.000 0.989 130 E CA 1.447 57.794 56.400 -0.088 0.000 0.800 130 E CB -0.153 29.542 29.700 -0.009 0.000 0.746 130 E HN 0.297 nan 8.360 nan 0.000 0.452 131 V N 0.937 120.827 119.914 -0.040 0.000 2.295 131 V HA -0.278 3.838 4.120 -0.008 0.000 0.246 131 V C 2.371 178.457 176.094 -0.014 0.000 1.049 131 V CA 1.681 63.973 62.300 -0.012 0.000 1.024 131 V CB -0.441 31.386 31.823 0.007 0.000 0.648 131 V HN 0.342 nan 8.190 nan 0.000 0.447 132 L N -0.656 120.552 121.223 -0.026 0.000 2.083 132 L HA -0.197 4.139 4.340 -0.008 0.000 0.209 132 L C 2.552 179.448 176.870 0.043 0.000 1.083 132 L CA 1.658 56.520 54.840 0.036 0.000 0.752 132 L CB -0.606 41.531 42.059 0.131 0.000 0.899 132 L HN 0.278 nan 8.230 nan 0.000 0.433 133 K N 0.086 120.456 120.400 -0.049 0.000 2.103 133 K HA -0.136 4.180 4.320 -0.008 0.000 0.204 133 K C 2.151 178.761 176.600 0.017 0.000 1.052 133 K CA 1.061 57.350 56.287 0.004 0.000 0.945 133 K CB -0.014 32.449 32.500 -0.062 0.000 0.722 133 K HN 0.230 nan 8.250 nan 0.000 0.443 134 K N 0.517 120.916 120.400 -0.003 0.000 2.063 134 K HA -0.105 4.210 4.320 -0.008 0.000 0.208 134 K C 1.983 178.591 176.600 0.014 0.000 1.048 134 K CA 1.314 57.604 56.287 0.005 0.000 0.928 134 K CB -0.101 32.398 32.500 -0.001 0.000 0.713 134 K HN 0.100 nan 8.250 nan 0.000 0.442 135 A N 0.486 123.318 122.820 0.020 0.000 2.209 135 A HA 0.091 4.406 4.320 -0.008 0.000 0.212 135 A C 1.366 178.970 177.584 0.033 0.000 1.158 135 A CA 0.945 52.997 52.037 0.024 0.000 0.742 135 A CB -0.548 18.467 19.000 0.025 0.000 0.790 135 A HN 0.449 nan 8.150 nan 0.000 0.472 136 G N -1.279 107.547 108.800 0.044 0.000 2.198 136 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.260 136 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.260 136 G C 0.682 175.619 174.900 0.062 0.000 1.025 136 G CA 0.951 46.082 45.100 0.050 0.000 0.769 136 G HN 1.731 nan 8.290 nan 0.000 0.507 137 V N -3.728 116.238 119.914 0.086 0.000 3.252 137 V HA 0.547 4.662 4.120 -0.008 0.000 0.320 137 V C 0.623 176.799 176.094 0.136 0.000 1.459 137 V CA -0.519 61.832 62.300 0.084 0.000 1.095 137 V CB -0.313 31.548 31.823 0.063 0.000 0.997 137 V HN 0.631 nan 8.190 nan 0.000 0.469 138 Y N 2.494 122.801 120.300 0.012 0.000 2.442 138 Y HA 0.518 5.063 4.550 -0.008 0.000 0.330 138 Y C -0.171 175.730 175.900 0.002 0.000 1.129 138 Y CA -0.552 57.556 58.100 0.014 0.000 1.365 138 Y CB 0.799 39.272 38.460 0.021 0.000 1.233 138 Y HN 0.413 nan 8.280 nan 0.000 0.529 139 D N 6.027 126.211 120.400 -0.360 0.000 2.462 139 D HA 0.137 4.773 4.640 -0.008 0.000 0.245 139 D C 0.388 176.240 176.300 -0.746 0.000 1.122 139 D CA -0.555 53.171 54.000 -0.456 0.000 0.864 139 D CB 1.037 41.725 40.800 -0.187 0.000 1.098 139 D HN 0.772 nan 8.370 nan 0.000 0.541 140 K N 2.395 122.247 120.400 -0.913 0.000 2.442 140 K HA -0.045 4.271 4.320 -0.008 0.000 0.198 140 K C 0.398 176.766 176.600 -0.387 0.000 1.042 140 K CA 0.787 56.650 56.287 -0.708 0.000 0.958 140 K CB -0.069 32.157 32.500 -0.455 0.000 0.766 140 K HN 0.232 nan 8.250 nan 0.000 0.474 141 N N 0.665 119.176 118.700 -0.316 0.000 2.461 141 N HA 0.019 4.754 4.740 -0.008 0.000 0.188 141 N C 0.450 175.806 175.510 -0.256 0.000 1.134 141 N CA 0.262 53.173 53.050 -0.232 0.000 0.878 141 N CB 0.285 38.702 38.487 -0.116 0.000 0.972 141 N HN 0.244 nan 8.380 nan 0.000 0.456 142 K N 0.287 120.532 120.400 -0.259 0.000 2.447 142 K HA 0.236 4.551 4.320 -0.008 0.000 0.205 142 K C -0.608 175.943 176.600 -0.083 0.000 1.059 142 K CA -0.067 56.174 56.287 -0.077 0.000 1.065 142 K CB 1.198 33.719 32.500 0.036 0.000 0.885 142 K HN 0.073 nan 8.250 nan 0.000 0.545 143 L N 1.267 122.310 121.223 -0.300 0.000 2.325 143 L HA 0.530 4.866 4.340 -0.008 0.000 0.281 143 L C -1.565 175.117 176.870 -0.312 0.000 1.004 143 L CA -0.780 54.017 54.840 -0.071 0.000 0.823 143 L CB 0.630 42.803 42.059 0.191 0.000 1.236 143 L HN -0.131 nan 8.230 nan 0.000 0.415 144 F N 2.390 122.427 119.950 0.145 0.000 2.551 144 F HA 0.599 5.121 4.527 -0.008 0.000 0.316 144 F C 0.781 176.573 175.800 -0.013 0.000 1.089 144 F CA -0.728 57.325 58.000 0.088 0.000 0.915 144 F CB 2.073 41.117 39.000 0.074 0.000 1.186 144 F HN 0.455 nan 8.300 nan 0.000 0.456 145 G N 1.562 110.484 108.800 0.204 0.000 2.325 145 G HA2 0.485 4.441 3.960 -0.008 0.000 0.298 145 G HA3 0.485 4.441 3.960 -0.008 0.000 0.298 145 G C -1.013 173.773 174.900 -0.190 0.000 1.134 145 G CA -0.483 44.644 45.100 0.045 0.000 0.876 145 G HN 0.468 nan 8.290 nan 0.000 0.452 146 V N 3.063 122.744 119.914 -0.388 0.000 2.372 146 V HA 0.191 4.307 4.120 -0.008 0.000 0.261 146 V C 1.332 177.081 176.094 -0.575 0.000 1.055 146 V CA 0.401 62.356 62.300 -0.575 0.000 0.930 146 V CB 0.660 32.139 31.823 -0.573 0.000 1.031 146 V HN 0.953 nan 8.190 nan 0.000 0.479 147 T N -0.840 113.427 114.554 -0.478 0.000 3.092 147 T HA -0.021 4.324 4.350 -0.008 0.000 0.258 147 T C 1.472 176.058 174.700 -0.191 0.000 1.031 147 T CA 0.293 62.066 62.100 -0.546 0.000 0.925 147 T CB 0.100 68.803 68.868 -0.274 0.000 1.036 147 T HN 0.510 nan 8.240 nan 0.000 0.544 148 T N 2.521 116.995 114.554 -0.134 0.000 2.849 148 T HA -0.023 4.322 4.350 -0.008 0.000 0.270 148 T C 1.624 176.321 174.700 -0.005 0.000 1.066 148 T CA 0.929 63.014 62.100 -0.026 0.000 1.130 148 T CB -0.413 68.467 68.868 0.020 0.000 0.864 148 T HN 0.255 nan 8.240 nan 0.000 0.481 149 L N 1.622 122.855 121.223 0.017 0.000 2.131 149 L HA -0.073 4.262 4.340 -0.008 0.000 0.210 149 L C 1.694 178.580 176.870 0.026 0.000 1.092 149 L CA 1.768 56.629 54.840 0.036 0.000 0.759 149 L CB -0.621 41.487 42.059 0.081 0.000 0.903 149 L HN 0.065 nan 8.230 nan 0.000 0.435 150 D N -0.594 119.853 120.400 0.078 0.000 2.144 150 D HA -0.142 4.493 4.640 -0.008 0.000 0.200 150 D C 2.228 178.517 176.300 -0.020 0.000 0.978 150 D CA 1.340 55.363 54.000 0.038 0.000 0.833 150 D CB 0.019 40.872 40.800 0.088 0.000 0.961 150 D HN 0.339 nan 8.370 nan 0.000 0.470 151 I N 1.439 122.000 120.570 -0.015 0.000 2.163 151 I HA -0.198 3.968 4.170 -0.008 0.000 0.240 151 I C 2.523 178.599 176.117 -0.067 0.000 1.081 151 I CA 0.717 62.000 61.300 -0.028 0.000 1.353 151 I CB -0.469 37.528 38.000 -0.005 0.000 1.054 151 I HN 0.058 nan 8.210 nan 0.000 0.407 152 I N -1.211 119.317 120.570 -0.070 0.000 2.394 152 I HA -0.216 3.950 4.170 -0.008 0.000 0.251 152 I C 2.555 178.545 176.117 -0.211 0.000 1.136 152 I CA 1.341 62.579 61.300 -0.104 0.000 1.425 152 I CB -0.502 37.456 38.000 -0.069 0.000 1.079 152 I HN 0.083 nan 8.210 nan 0.000 0.425 153 R N 1.304 121.641 120.500 -0.272 0.000 2.081 153 R HA -0.070 4.265 4.340 -0.008 0.000 0.235 153 R C 2.579 178.417 176.300 -0.770 0.000 1.131 153 R CA 1.836 57.567 56.100 -0.615 0.000 0.960 153 R CB -0.359 29.678 30.300 -0.439 0.000 0.856 153 R HN 0.413 nan 8.270 nan 0.000 0.436 154 S N 0.797 116.297 115.700 -0.332 0.000 2.368 154 S HA -0.134 4.332 4.470 -0.008 0.000 0.225 154 S C 1.495 176.016 174.600 -0.132 0.000 1.030 154 S CA 1.515 59.616 58.200 -0.165 0.000 0.999 154 S CB -0.430 62.735 63.200 -0.058 0.000 0.844 154 S HN 0.437 nan 8.310 nan 0.000 0.459 155 N N 0.654 119.277 118.700 -0.128 0.000 2.069 155 N HA -0.119 4.616 4.740 -0.008 0.000 0.191 155 N C 1.705 177.170 175.510 -0.076 0.000 1.031 155 N CA 1.696 54.706 53.050 -0.067 0.000 0.852 155 N CB -0.338 38.113 38.487 -0.059 0.000 1.018 155 N HN 0.306 nan 8.380 nan 0.000 0.423 156 T N 0.810 115.252 114.554 -0.187 0.000 2.708 156 T HA -0.093 4.253 4.350 -0.008 0.000 0.266 156 T C 1.436 176.157 174.700 0.035 0.000 1.037 156 T CA 1.113 63.133 62.100 -0.133 0.000 1.146 156 T CB -0.290 68.424 68.868 -0.257 0.000 0.865 156 T HN 0.154 nan 8.240 nan 0.000 0.435 157 F N 0.751 120.715 119.950 0.023 0.000 2.259 157 F HA 0.091 4.613 4.527 -0.008 0.000 0.298 157 F C 2.432 178.263 175.800 0.052 0.000 1.088 157 F CA -0.532 57.484 58.000 0.027 0.000 1.358 157 F CB -1.388 37.620 39.000 0.014 0.000 1.040 157 F HN -0.010 nan 8.300 nan 0.000 0.505 158 V N -0.011 120.038 119.914 0.225 0.000 2.453 158 V HA -0.202 3.914 4.120 -0.008 0.000 0.247 158 V C 2.598 178.792 176.094 0.166 0.000 1.048 158 V CA 1.571 64.007 62.300 0.225 0.000 1.049 158 V CB -1.242 30.709 31.823 0.212 0.000 0.672 158 V HN 0.313 nan 8.190 nan 0.000 0.457 159 A N -0.453 122.436 122.820 0.114 0.000 1.898 159 A HA -0.232 4.083 4.320 -0.008 0.000 0.216 159 A C 2.301 179.932 177.584 0.078 0.000 1.181 159 A CA 1.776 53.859 52.037 0.076 0.000 0.620 159 A CB -0.447 18.583 19.000 0.050 0.000 0.819 159 A HN 0.589 nan 8.150 nan 0.000 0.442 160 E N -0.399 119.863 120.200 0.103 0.000 2.051 160 E HA -0.213 4.132 4.350 -0.008 0.000 0.192 160 E C 1.945 178.590 176.600 0.075 0.000 0.991 160 E CA 1.558 58.013 56.400 0.091 0.000 0.799 160 E CB -0.205 29.567 29.700 0.121 0.000 0.748 160 E HN 0.443 nan 8.360 nan 0.000 0.449 161 L N 1.212 122.494 121.223 0.099 0.000 2.056 161 L HA -0.111 4.224 4.340 -0.008 0.000 0.207 161 L C 1.872 178.763 176.870 0.034 0.000 1.078 161 L CA 1.771 56.656 54.840 0.076 0.000 0.749 161 L CB -0.107 42.028 42.059 0.126 0.000 0.901 161 L HN -0.074 nan 8.230 nan 0.000 0.433 162 K N 0.122 120.543 120.400 0.035 0.000 2.404 162 K HA 0.316 4.631 4.320 -0.008 0.000 0.194 162 K C 0.931 177.523 176.600 -0.013 0.000 1.023 162 K CA 0.641 56.915 56.287 -0.022 0.000 1.094 162 K CB -0.230 32.242 32.500 -0.046 0.000 0.841 162 K HN 0.444 nan 8.250 nan 0.000 0.523 163 G N 2.810 111.615 108.800 0.009 0.000 2.298 163 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.287 163 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.287 163 G C -0.289 174.615 174.900 0.007 0.000 1.075 163 G CA 0.191 45.294 45.100 0.006 0.000 0.960 163 G HN 0.071 nan 8.290 nan 0.000 0.502 164 K N -0.348 120.062 120.400 0.017 0.000 2.295 164 K HA 0.532 4.848 4.320 -0.008 0.000 0.239 164 K C 0.374 176.985 176.600 0.019 0.000 0.991 164 K CA -0.988 55.309 56.287 0.017 0.000 0.845 164 K CB 0.866 33.379 32.500 0.022 0.000 1.197 164 K HN 0.197 nan 8.250 nan 0.000 0.441 165 Q N 1.513 121.322 119.800 0.015 0.000 2.311 165 Q HA 0.097 4.432 4.340 -0.008 0.000 0.272 165 Q C -1.681 174.328 176.000 0.015 0.000 1.012 165 Q CA -1.549 54.262 55.803 0.013 0.000 0.891 165 Q CB 0.126 28.870 28.738 0.010 0.000 1.201 165 Q HN 0.212 nan 8.270 nan 0.000 0.391 166 P HA -0.100 nan 4.420 nan 0.000 0.218 166 P C 0.966 178.268 177.300 0.003 0.000 1.149 166 P CA 1.257 64.364 63.100 0.010 0.000 0.817 166 P CB 0.246 31.950 31.700 0.007 0.000 0.785 167 G N -0.449 108.353 108.800 0.003 0.000 2.848 167 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.208 167 G HA3 -0.114 3.841 3.960 -0.008 0.000 0.208 167 G C 1.177 176.080 174.900 0.004 0.000 1.152 167 G CA 0.182 45.282 45.100 0.001 0.000 0.789 167 G HN 0.196 nan 8.290 nan 0.000 0.531 168 E N -0.097 120.108 120.200 0.009 0.000 2.481 168 E HA 0.143 4.488 4.350 -0.008 0.000 0.198 168 E C 0.013 176.623 176.600 0.018 0.000 1.027 168 E CA 0.023 56.431 56.400 0.012 0.000 0.900 168 E CB 1.173 30.880 29.700 0.012 0.000 0.993 168 E HN 0.184 nan 8.360 nan 0.000 0.482 169 V N 2.252 122.177 119.914 0.019 0.000 2.435 169 V HA 0.248 4.364 4.120 -0.008 0.000 0.290 169 V C -0.001 176.105 176.094 0.021 0.000 1.030 169 V CA -0.485 61.833 62.300 0.029 0.000 0.881 169 V CB 2.044 33.890 31.823 0.039 0.000 0.983 169 V HN -0.061 nan 8.190 nan 0.000 0.445 170 E N 3.563 123.780 120.200 0.028 0.000 2.255 170 E HA 0.402 4.747 4.350 -0.008 0.000 0.256 170 E C -1.281 175.336 176.600 0.028 0.000 0.887 170 E CA -0.390 56.023 56.400 0.021 0.000 0.782 170 E CB 2.299 32.012 29.700 0.021 0.000 1.214 170 E HN 0.387 nan 8.360 nan 0.000 0.417 171 V N 4.863 124.788 119.914 0.018 0.000 2.407 171 V HA 0.316 4.431 4.120 -0.008 0.000 0.278 171 V C -2.152 173.951 176.094 0.015 0.000 1.037 171 V CA -1.922 60.388 62.300 0.016 0.000 0.900 171 V CB 1.337 33.159 31.823 -0.002 0.000 0.983 171 V HN 0.407 nan 8.190 nan 0.000 0.459 172 P HA 0.369 nan 4.420 nan 0.000 0.275 172 P C -1.013 176.298 177.300 0.018 0.000 1.227 172 P CA -0.186 62.932 63.100 0.030 0.000 0.781 172 P CB 1.003 32.729 31.700 0.043 0.000 0.906 173 V N 4.313 124.237 119.914 0.016 0.000 2.569 173 V HA 0.476 4.591 4.120 -0.008 0.000 0.301 173 V C 0.295 176.379 176.094 -0.016 0.000 1.044 173 V CA -0.547 61.753 62.300 -0.000 0.000 0.874 173 V CB 1.425 33.248 31.823 -0.001 0.000 1.002 173 V HN 0.461 nan 8.190 nan 0.000 0.424 174 I N 1.552 122.093 120.570 -0.048 0.000 3.170 174 I HA 1.079 5.244 4.170 -0.008 0.000 0.312 174 I C 0.721 176.641 176.117 -0.329 0.000 1.085 174 I CA 0.010 61.222 61.300 -0.147 0.000 0.999 174 I CB 2.202 40.189 38.000 -0.022 0.000 1.233 174 I HN 0.906 nan 8.210 nan 0.000 0.467 175 G N 1.486 109.773 108.800 -0.854 0.000 2.936 175 G HA2 0.094 4.050 3.960 -0.008 0.000 0.237 175 G HA3 0.094 4.050 3.960 -0.008 0.000 0.237 175 G C 0.025 174.670 174.900 -0.425 0.000 1.403 175 G CA -0.132 44.399 45.100 -0.948 0.000 1.011 175 G HN 1.430 nan 8.290 nan 0.000 0.568 176 G N -2.297 106.398 108.800 -0.176 0.000 3.209 176 G HA2 0.554 4.509 3.960 -0.008 0.000 0.236 176 G HA3 0.554 4.509 3.960 -0.008 0.000 0.236 176 G C -0.074 174.760 174.900 -0.110 0.000 1.329 176 G CA 0.822 45.834 45.100 -0.148 0.000 1.015 176 G HN 1.238 nan 8.290 nan 0.000 0.571 177 H N -1.237 117.656 119.070 -0.295 0.000 2.785 177 H HA 0.507 5.059 4.556 -0.006 0.000 0.268 177 H C -0.007 175.228 175.328 -0.154 0.000 1.153 177 H CA 0.037 55.951 56.048 -0.223 0.000 1.111 177 H CB 0.268 29.862 29.762 -0.279 0.000 1.633 177 H HN 0.355 nan 8.280 nan 0.000 0.576 178 S N -0.345 115.256 115.700 -0.164 0.000 2.571 178 S HA 0.549 5.015 4.470 -0.008 0.000 0.284 178 S C 0.594 175.130 174.600 -0.107 0.000 1.128 178 S CA 0.093 58.190 58.200 -0.171 0.000 0.970 178 S CB 0.525 63.641 63.200 -0.139 0.000 1.039 178 S HN 0.862 nan 8.310 nan 0.000 0.485 179 G N 2.959 111.701 108.800 -0.096 0.000 2.611 179 G HA2 -0.312 3.644 3.960 -0.008 0.000 0.301 179 G HA3 -0.312 3.644 3.960 -0.008 0.000 0.301 179 G C 1.098 175.973 174.900 -0.042 0.000 1.233 179 G CA 1.099 46.163 45.100 -0.059 0.000 0.993 179 G HN 1.906 nan 8.290 nan 0.000 0.553 180 V N -0.585 119.309 119.914 -0.033 0.000 3.241 180 V HA 0.124 4.240 4.120 -0.008 0.000 0.269 180 V C 2.721 178.800 176.094 -0.026 0.000 1.151 180 V CA 2.943 65.228 62.300 -0.025 0.000 1.158 180 V CB -1.138 30.669 31.823 -0.025 0.000 0.764 180 V HN 1.670 nan 8.190 nan 0.000 0.508 181 T N -1.755 112.779 114.554 -0.033 0.000 3.088 181 T HA 0.266 4.612 4.350 -0.008 0.000 0.259 181 T C 0.671 175.341 174.700 -0.051 0.000 1.122 181 T CA 0.240 62.321 62.100 -0.030 0.000 1.095 181 T CB -0.665 68.187 68.868 -0.028 0.000 0.930 181 T HN 0.486 nan 8.240 nan 0.000 0.508 182 I N 2.246 122.789 120.570 -0.045 0.000 2.337 182 I HA 0.332 4.497 4.170 -0.008 0.000 0.291 182 I C -0.604 175.503 176.117 -0.017 0.000 1.046 182 I CA -0.822 60.455 61.300 -0.037 0.000 1.324 182 I CB 1.238 39.221 38.000 -0.028 0.000 1.409 182 I HN 0.114 nan 8.210 nan 0.000 0.494 183 L N 10.812 132.019 121.223 -0.027 0.000 2.366 183 L HA 0.573 4.908 4.340 -0.008 0.000 0.266 183 L C -2.556 174.319 176.870 0.008 0.000 1.010 183 L CA -2.289 52.553 54.840 0.002 0.000 0.879 183 L CB 0.859 42.912 42.059 -0.010 0.000 1.228 183 L HN 0.228 nan 8.230 nan 0.000 0.439 184 P HA 0.205 nan 4.420 nan 0.000 0.287 184 P C -0.554 176.738 177.300 -0.013 0.000 1.281 184 P CA -0.128 62.968 63.100 -0.006 0.000 0.781 184 P CB 1.000 32.688 31.700 -0.019 0.000 0.903 185 L N 4.679 125.896 121.223 -0.011 0.000 2.466 185 L HA 0.209 4.544 4.340 -0.008 0.000 0.248 185 L C 1.785 178.629 176.870 -0.043 0.000 1.240 185 L CA -0.335 54.504 54.840 -0.001 0.000 1.180 185 L CB -0.417 41.659 42.059 0.029 0.000 1.413 185 L HN 0.308 nan 8.230 nan 0.000 0.406 186 L N 0.260 121.394 121.223 -0.148 0.000 2.261 186 L HA -0.194 4.141 4.340 -0.008 0.000 0.216 186 L C 2.614 179.422 176.870 -0.103 0.000 1.114 186 L CA 1.349 55.988 54.840 -0.336 0.000 0.777 186 L CB -0.325 41.268 42.059 -0.778 0.000 0.910 186 L HN 0.723 nan 8.230 nan 0.000 0.440 187 S N -1.036 114.659 115.700 -0.009 0.000 2.507 187 S HA -0.165 4.300 4.470 -0.008 0.000 0.235 187 S C 1.582 176.242 174.600 0.100 0.000 0.988 187 S CA 0.621 58.873 58.200 0.085 0.000 0.944 187 S CB -0.109 63.136 63.200 0.074 0.000 0.762 187 S HN 0.558 nan 8.310 nan 0.000 0.526 188 Q N 0.472 120.321 119.800 0.081 0.000 2.219 188 Q HA 0.319 4.654 4.340 -0.008 0.000 0.209 188 Q C -0.698 175.357 176.000 0.090 0.000 0.854 188 Q CA -0.202 55.648 55.803 0.077 0.000 0.960 188 Q CB 0.992 29.767 28.738 0.060 0.000 1.116 188 Q HN 0.374 nan 8.270 nan 0.000 0.500 189 V N 4.555 124.549 119.914 0.134 0.000 2.470 189 V HA 0.138 4.254 4.120 -0.008 0.000 0.276 189 V C -1.842 174.327 176.094 0.124 0.000 1.040 189 V CA -1.304 61.085 62.300 0.149 0.000 1.008 189 V CB 0.334 32.308 31.823 0.252 0.000 0.990 189 V HN 0.137 nan 8.190 nan 0.000 0.477 190 P HA 0.316 nan 4.420 nan 0.000 0.275 190 P C 0.787 178.109 177.300 0.036 0.000 1.228 190 P CA 0.647 63.779 63.100 0.054 0.000 0.786 190 P CB 1.367 33.092 31.700 0.041 0.000 0.927 191 G N 0.760 109.571 108.800 0.019 0.000 2.217 191 G HA2 -0.153 3.803 3.960 -0.008 0.000 0.246 191 G HA3 -0.153 3.803 3.960 -0.008 0.000 0.246 191 G C -0.080 174.799 174.900 -0.035 0.000 0.990 191 G CA 0.177 45.275 45.100 -0.005 0.000 0.627 191 G HN 0.826 nan 8.290 nan 0.000 0.522 192 V N -1.885 117.999 119.914 -0.050 0.000 3.114 192 V HA 0.978 5.094 4.120 -0.008 0.000 0.308 192 V C -0.096 175.894 176.094 -0.173 0.000 1.168 192 V CA 0.098 62.303 62.300 -0.159 0.000 1.015 192 V CB 1.692 33.345 31.823 -0.283 0.000 1.050 192 V HN 1.676 nan 8.190 nan 0.000 0.433 193 S N 1.000 116.535 115.700 -0.274 0.000 2.638 193 S HA 0.913 5.378 4.470 -0.008 0.000 0.302 193 S C -1.202 173.143 174.600 -0.424 0.000 1.096 193 S CA -0.651 57.445 58.200 -0.174 0.000 0.953 193 S CB 1.874 65.045 63.200 -0.048 0.000 1.107 193 S HN 0.770 nan 8.310 nan 0.000 0.503 194 F N 0.773 120.707 119.950 -0.027 0.000 2.551 194 F HA 0.541 5.064 4.527 -0.006 0.000 0.316 194 F C 0.965 176.734 175.800 -0.052 0.000 1.089 194 F CA -0.703 57.271 58.000 -0.044 0.000 0.915 194 F CB 2.302 41.263 39.000 -0.065 0.000 1.186 194 F HN 0.833 nan 8.300 nan 0.000 0.456 195 T N -2.023 112.588 114.554 0.094 0.000 2.868 195 T HA 0.177 4.523 4.350 -0.008 0.000 0.292 195 T C 0.909 175.618 174.700 0.014 0.000 1.028 195 T CA -0.543 61.580 62.100 0.039 0.000 1.059 195 T CB 1.016 69.893 68.868 0.015 0.000 0.991 195 T HN 0.749 nan 8.240 nan 0.000 0.531 196 E N 0.260 120.454 120.200 -0.011 0.000 2.130 196 E HA -0.252 4.093 4.350 -0.008 0.000 0.196 196 E C 2.153 178.699 176.600 -0.089 0.000 0.998 196 E CA 1.319 57.684 56.400 -0.058 0.000 0.806 196 E CB -0.122 29.576 29.700 -0.004 0.000 0.738 196 E HN 0.702 nan 8.360 nan 0.000 0.459 197 Q N 0.965 120.742 119.800 -0.038 0.000 2.084 197 Q HA -0.182 4.153 4.340 -0.008 0.000 0.202 197 Q C 1.631 177.603 176.000 -0.047 0.000 0.978 197 Q CA 1.578 57.361 55.803 -0.034 0.000 0.844 197 Q CB 0.080 28.811 28.738 -0.012 0.000 0.898 197 Q HN 0.271 nan 8.270 nan 0.000 0.426 198 E N -1.301 118.889 120.200 -0.017 0.000 2.106 198 E HA -0.122 4.223 4.350 -0.008 0.000 0.192 198 E C 1.903 178.469 176.600 -0.057 0.000 0.984 198 E CA 1.114 57.529 56.400 0.024 0.000 0.806 198 E CB 0.117 29.910 29.700 0.154 0.000 0.750 198 E HN 0.156 nan 8.360 nan 0.000 0.458 199 V N 1.126 120.939 119.914 -0.167 0.000 2.358 199 V HA -0.262 3.854 4.120 -0.008 0.000 0.246 199 V C 2.257 178.062 176.094 -0.481 0.000 1.047 199 V CA 1.852 63.895 62.300 -0.430 0.000 1.035 199 V CB -0.595 30.833 31.823 -0.658 0.000 0.658 199 V HN 0.329 nan 8.190 nan 0.000 0.452 200 A N -0.096 122.491 122.820 -0.390 0.000 1.877 200 A HA -0.238 4.078 4.320 -0.008 0.000 0.216 200 A C 1.986 179.528 177.584 -0.070 0.000 1.186 200 A CA 2.057 53.993 52.037 -0.169 0.000 0.620 200 A CB -0.636 18.341 19.000 -0.038 0.000 0.822 200 A HN 0.534 nan 8.150 nan 0.000 0.443 201 D N 0.019 120.373 120.400 -0.076 0.000 2.097 201 D HA -0.100 4.535 4.640 -0.008 0.000 0.195 201 D C 1.959 178.221 176.300 -0.064 0.000 0.989 201 D CA 1.046 55.013 54.000 -0.054 0.000 0.827 201 D CB -0.386 40.386 40.800 -0.046 0.000 0.966 201 D HN 0.417 nan 8.370 nan 0.000 0.456 202 L N 0.493 121.673 121.223 -0.071 0.000 2.056 202 L HA -0.141 4.194 4.340 -0.008 0.000 0.207 202 L C 2.473 179.326 176.870 -0.027 0.000 1.078 202 L CA 1.117 55.927 54.840 -0.051 0.000 0.749 202 L CB -0.512 41.510 42.059 -0.063 0.000 0.901 202 L HN 0.040 nan 8.230 nan 0.000 0.433 203 T N -0.646 113.878 114.554 -0.050 0.000 2.708 203 T HA -0.263 4.082 4.350 -0.008 0.000 0.266 203 T C 1.902 176.627 174.700 0.041 0.000 1.037 203 T CA 1.618 63.732 62.100 0.023 0.000 1.146 203 T CB -0.112 68.817 68.868 0.102 0.000 0.865 203 T HN 0.232 nan 8.240 nan 0.000 0.435 204 K N 0.860 121.276 120.400 0.026 0.000 2.057 204 K HA -0.086 4.229 4.320 -0.008 0.000 0.207 204 K C 2.503 179.097 176.600 -0.010 0.000 1.049 204 K CA 1.129 57.425 56.287 0.014 0.000 0.931 204 K CB -0.072 32.431 32.500 0.005 0.000 0.714 204 K HN 0.134 nan 8.250 nan 0.000 0.440 205 R N 0.604 121.078 120.500 -0.043 0.000 2.073 205 R HA -0.117 4.218 4.340 -0.008 0.000 0.234 205 R C 2.247 178.562 176.300 0.025 0.000 1.134 205 R CA 1.859 57.901 56.100 -0.096 0.000 0.952 205 R CB -0.309 29.824 30.300 -0.278 0.000 0.850 205 R HN 0.239 nan 8.270 nan 0.000 0.433 206 I N 0.764 121.408 120.570 0.124 0.000 2.163 206 I HA -0.316 3.850 4.170 -0.008 0.000 0.243 206 I C 2.345 178.518 176.117 0.092 0.000 1.085 206 I CA 1.540 62.962 61.300 0.204 0.000 1.347 206 I CB -0.272 37.822 38.000 0.156 0.000 1.044 206 I HN 0.313 nan 8.210 nan 0.000 0.408 207 Q N 0.265 120.091 119.800 0.043 0.000 2.364 207 Q HA -0.140 4.196 4.340 -0.008 0.000 0.207 207 Q C 0.777 176.769 176.000 -0.012 0.000 0.970 207 Q CA 1.154 56.959 55.803 0.004 0.000 0.888 207 Q CB -0.100 28.641 28.738 0.005 0.000 0.951 207 Q HN 0.594 nan 8.270 nan 0.000 0.469 208 N N -1.165 117.536 118.700 0.002 0.000 2.197 208 N HA 0.200 4.936 4.740 -0.008 0.000 0.228 208 N C 0.675 176.188 175.510 0.005 0.000 1.212 208 N CA 0.202 53.245 53.050 -0.011 0.000 0.883 208 N CB 0.811 39.286 38.487 -0.019 0.000 1.107 208 N HN 0.093 nan 8.380 nan 0.000 0.519 209 A N 0.558 123.406 122.820 0.047 0.000 1.972 209 A HA -0.030 4.285 4.320 -0.008 0.000 0.219 209 A C 2.310 179.927 177.584 0.056 0.000 1.169 209 A CA 1.822 53.921 52.037 0.102 0.000 0.635 209 A CB -1.073 18.076 19.000 0.248 0.000 0.810 209 A HN 0.368 nan 8.150 nan 0.000 0.446 210 G N -0.805 108.002 108.800 0.011 0.000 2.469 210 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.219 210 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.219 210 G C 1.561 176.459 174.900 -0.005 0.000 1.150 210 G CA 1.692 46.788 45.100 -0.008 0.000 0.763 210 G HN 0.438 nan 8.290 nan 0.000 0.561 211 T N 0.290 114.838 114.554 -0.010 0.000 2.788 211 T HA -0.093 4.252 4.350 -0.008 0.000 0.268 211 T C 2.071 176.768 174.700 -0.005 0.000 1.044 211 T CA 1.443 63.536 62.100 -0.011 0.000 1.139 211 T CB -0.163 68.695 68.868 -0.017 0.000 0.867 211 T HN 0.571 nan 8.240 nan 0.000 0.454 212 E N 0.513 120.713 120.200 0.000 0.000 2.118 212 E HA -0.147 4.198 4.350 -0.008 0.000 0.195 212 E C 2.090 178.696 176.600 0.011 0.000 0.992 212 E CA 1.137 57.538 56.400 0.001 0.000 0.804 212 E CB -0.040 29.663 29.700 0.005 0.000 0.741 212 E HN 0.317 nan 8.360 nan 0.000 0.458 213 V N 0.305 120.231 119.914 0.019 0.000 2.379 213 V HA -0.195 3.920 4.120 -0.008 0.000 0.245 213 V C 2.448 178.546 176.094 0.007 0.000 1.044 213 V CA 1.191 63.501 62.300 0.018 0.000 1.036 213 V CB -0.191 31.644 31.823 0.021 0.000 0.664 213 V HN 0.180 nan 8.190 nan 0.000 0.453 214 V N 0.356 120.271 119.914 0.002 0.000 2.252 214 V HA -0.340 3.775 4.120 -0.008 0.000 0.249 214 V C 2.480 178.573 176.094 -0.003 0.000 1.056 214 V CA 2.391 64.689 62.300 -0.003 0.000 1.022 214 V CB -0.809 31.010 31.823 -0.006 0.000 0.641 214 V HN 0.633 nan 8.190 nan 0.000 0.445 215 E N 0.397 120.595 120.200 -0.004 0.000 2.070 215 E HA -0.249 4.096 4.350 -0.008 0.000 0.197 215 E C 2.236 178.834 176.600 -0.003 0.000 1.004 215 E CA 1.496 57.892 56.400 -0.005 0.000 0.805 215 E CB -0.368 29.326 29.700 -0.009 0.000 0.744 215 E HN 0.625 nan 8.360 nan 0.000 0.451 216 A N 1.166 123.986 122.820 -0.000 0.000 2.119 216 A HA -0.105 4.211 4.320 -0.008 0.000 0.217 216 A C 1.718 179.303 177.584 0.002 0.000 1.153 216 A CA 0.791 52.828 52.037 0.001 0.000 0.692 216 A CB -0.057 18.946 19.000 0.005 0.000 0.799 216 A HN 0.004 nan 8.150 nan 0.000 0.458 217 K N -0.594 119.807 120.400 0.001 0.000 2.476 217 K HA 0.357 4.673 4.320 -0.008 0.000 0.196 217 K C 0.579 177.178 176.600 -0.001 0.000 1.025 217 K CA 0.429 56.716 56.287 0.001 0.000 1.138 217 K CB -0.154 32.347 32.500 0.001 0.000 0.860 217 K HN 0.562 nan 8.250 nan 0.000 0.515 218 A N 0.852 123.671 122.820 -0.002 0.000 2.745 218 A HA -0.212 4.103 4.320 -0.008 0.000 0.296 218 A C 1.088 178.670 177.584 -0.003 0.000 1.500 218 A CA 0.884 52.919 52.037 -0.003 0.000 0.766 218 A CB -2.419 16.580 19.000 -0.002 0.000 1.030 218 A HN 0.691 nan 8.150 nan 0.000 0.489 219 G N -2.628 106.170 108.800 -0.003 0.000 2.189 219 G HA2 -0.062 3.893 3.960 -0.008 0.000 0.267 219 G HA3 -0.062 3.893 3.960 -0.008 0.000 0.267 219 G C 1.793 176.691 174.900 -0.004 0.000 0.975 219 G CA 1.329 46.426 45.100 -0.004 0.000 0.644 219 G HN 2.313 nan 8.290 nan 0.000 0.537 220 G N -0.455 108.343 108.800 -0.003 0.000 2.920 220 G HA2 0.578 4.534 3.960 -0.008 0.000 0.208 220 G HA3 0.578 4.534 3.960 -0.008 0.000 0.208 220 G C 0.883 175.781 174.900 -0.003 0.000 1.159 220 G CA 1.498 46.596 45.100 -0.003 0.000 0.784 220 G HN 1.773 nan 8.290 nan 0.000 0.535 221 G N -1.192 107.606 108.800 -0.003 0.000 2.348 221 G HA2 0.544 4.499 3.960 -0.008 0.000 0.296 221 G HA3 0.544 4.499 3.960 -0.008 0.000 0.296 221 G C -0.815 174.083 174.900 -0.003 0.000 1.258 221 G CA 0.368 45.466 45.100 -0.003 0.000 0.868 221 G HN 0.965 nan 8.290 nan 0.000 0.488 222 S N -1.563 114.135 115.700 -0.003 0.000 2.794 222 S HA 0.830 5.295 4.470 -0.008 0.000 0.299 222 S C -0.075 174.526 174.600 0.001 0.000 1.179 222 S CA 0.091 58.289 58.200 -0.002 0.000 0.838 222 S CB 1.207 64.403 63.200 -0.007 0.000 1.206 222 S HN 2.304 nan 8.310 nan 0.000 0.523 223 A N 1.032 123.853 122.820 0.002 0.000 2.444 223 A HA 0.532 4.847 4.320 -0.008 0.000 0.273 223 A C 1.083 178.669 177.584 0.004 0.000 1.136 223 A CA 0.331 52.372 52.037 0.006 0.000 0.799 223 A CB -0.773 18.233 19.000 0.009 0.000 1.081 223 A HN 1.213 nan 8.150 nan 0.000 0.509 224 T N 0.352 114.909 114.554 0.005 0.000 3.075 224 T HA 0.112 4.457 4.350 -0.008 0.000 0.251 224 T C 1.579 176.282 174.700 0.005 0.000 0.979 224 T CA 0.487 62.589 62.100 0.004 0.000 1.033 224 T CB -0.501 68.367 68.868 0.001 0.000 1.104 224 T HN 0.314 nan 8.240 nan 0.000 0.473 225 L N 2.527 123.753 121.223 0.005 0.000 2.072 225 L HA 0.019 4.355 4.340 -0.008 0.000 0.205 225 L C 3.159 180.032 176.870 0.005 0.000 1.079 225 L CA 1.599 56.442 54.840 0.005 0.000 0.752 225 L CB -0.794 41.267 42.059 0.005 0.000 0.906 225 L HN 0.460 nan 8.230 nan 0.000 0.436 226 S N -0.302 115.401 115.700 0.005 0.000 2.402 226 S HA -0.225 4.240 4.470 -0.008 0.000 0.229 226 S C 1.956 176.558 174.600 0.004 0.000 1.021 226 S CA 1.145 59.345 58.200 0.001 0.000 0.974 226 S CB -0.417 62.781 63.200 -0.003 0.000 0.800 226 S HN 0.277 nan 8.310 nan 0.000 0.484 227 M N 3.078 122.683 119.600 0.009 0.000 2.175 227 M HA 0.181 4.656 4.480 -0.008 0.000 0.264 227 M C 2.060 178.369 176.300 0.014 0.000 1.063 227 M CA 1.551 56.860 55.300 0.015 0.000 1.119 227 M CB -1.383 31.227 32.600 0.018 0.000 1.377 227 M HN 0.358 nan 8.290 nan 0.000 0.415 228 G N -0.775 108.032 108.800 0.012 0.000 2.446 228 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.217 228 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.217 228 G C 1.398 176.308 174.900 0.017 0.000 1.168 228 G CA 1.183 46.292 45.100 0.015 0.000 0.771 228 G HN 0.536 nan 8.290 nan 0.000 0.551 229 Q N 0.890 120.696 119.800 0.011 0.000 2.084 229 Q HA 0.122 4.457 4.340 -0.008 0.000 0.202 229 Q C 2.645 178.654 176.000 0.016 0.000 0.978 229 Q CA 2.018 57.827 55.803 0.010 0.000 0.844 229 Q CB -0.723 28.016 28.738 0.002 0.000 0.898 229 Q HN 0.361 nan 8.270 nan 0.000 0.426 230 A N 0.328 123.157 122.820 0.015 0.000 1.902 230 A HA -0.049 4.266 4.320 -0.008 0.000 0.217 230 A C 2.299 179.913 177.584 0.051 0.000 1.181 230 A CA 1.973 54.024 52.037 0.022 0.000 0.623 230 A CB -1.189 17.817 19.000 0.011 0.000 0.818 230 A HN 0.536 nan 8.150 nan 0.000 0.443 231 A N -0.337 122.510 122.820 0.045 0.000 1.930 231 A HA 0.221 4.536 4.320 -0.008 0.000 0.217 231 A C 2.451 180.102 177.584 0.112 0.000 1.175 231 A CA 1.872 53.957 52.037 0.080 0.000 0.627 231 A CB -0.850 18.178 19.000 0.047 0.000 0.815 231 A HN 1.008 nan 8.150 nan 0.000 0.443 232 A N -0.060 122.796 122.820 0.061 0.000 1.930 232 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 232 A C 2.212 179.812 177.584 0.026 0.000 1.175 232 A CA 1.610 53.670 52.037 0.040 0.000 0.627 232 A CB -0.486 18.526 19.000 0.019 0.000 0.815 232 A HN 0.585 nan 8.150 nan 0.000 0.443 233 R N -1.398 119.123 120.500 0.035 0.000 2.083 233 R HA -0.191 4.144 4.340 -0.008 0.000 0.237 233 R C 1.977 178.283 176.300 0.010 0.000 1.137 233 R CA 2.089 58.199 56.100 0.017 0.000 0.951 233 R CB -0.563 29.753 30.300 0.027 0.000 0.851 233 R HN 0.467 nan 8.270 nan 0.000 0.434 234 F N 0.830 120.739 119.950 -0.069 0.000 2.102 234 F HA -0.021 4.502 4.527 -0.006 0.000 0.298 234 F C 2.041 177.766 175.800 -0.125 0.000 1.105 234 F CA 2.087 60.025 58.000 -0.104 0.000 1.239 234 F CB -0.865 38.069 39.000 -0.111 0.000 0.991 234 F HN 0.135 nan 8.300 nan 0.000 0.474 235 G N 0.608 109.341 108.800 -0.112 0.000 2.418 235 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.217 235 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.217 235 G C 1.748 176.499 174.900 -0.248 0.000 1.158 235 G CA 1.069 46.051 45.100 -0.197 0.000 0.771 235 G HN 0.446 nan 8.290 nan 0.000 0.545 236 L N 0.618 121.744 121.223 -0.161 0.000 2.156 236 L HA -0.018 4.318 4.340 -0.008 0.000 0.208 236 L C 3.145 179.907 176.870 -0.179 0.000 1.095 236 L CA 0.790 55.550 54.840 -0.133 0.000 0.770 236 L CB -0.252 41.761 42.059 -0.077 0.000 0.914 236 L HN 0.155 nan 8.230 nan 0.000 0.439 237 S N 0.205 115.762 115.700 -0.239 0.000 2.356 237 S HA -0.184 4.282 4.470 -0.008 0.000 0.223 237 S C 1.848 176.253 174.600 -0.324 0.000 1.032 237 S CA 1.382 59.431 58.200 -0.252 0.000 1.005 237 S CB -0.294 62.750 63.200 -0.259 0.000 0.867 237 S HN 0.259 nan 8.310 nan 0.000 0.449 238 L N 1.764 122.670 121.223 -0.529 0.000 2.056 238 L HA 0.008 4.343 4.340 -0.008 0.000 0.207 238 L C 2.155 178.865 176.870 -0.267 0.000 1.078 238 L CA 1.437 55.983 54.840 -0.490 0.000 0.749 238 L CB -0.695 40.901 42.059 -0.771 0.000 0.901 238 L HN 0.108 nan 8.230 nan 0.000 0.433 239 V N 0.015 119.797 119.914 -0.219 0.000 2.287 239 V HA -0.331 3.784 4.120 -0.008 0.000 0.248 239 V C 2.743 178.778 176.094 -0.097 0.000 1.053 239 V CA 2.223 64.448 62.300 -0.125 0.000 1.027 239 V CB -0.647 31.119 31.823 -0.096 0.000 0.646 239 V HN 0.466 nan 8.190 nan 0.000 0.447 240 R N 0.003 120.440 120.500 -0.105 0.000 2.091 240 R HA -0.146 4.190 4.340 -0.008 0.000 0.238 240 R C 2.416 178.676 176.300 -0.067 0.000 1.136 240 R CA 1.584 57.639 56.100 -0.075 0.000 0.959 240 R CB -0.635 29.621 30.300 -0.074 0.000 0.856 240 R HN 0.549 nan 8.270 nan 0.000 0.437 241 A N 0.959 123.727 122.820 -0.086 0.000 1.930 241 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 241 A C 2.132 179.690 177.584 -0.042 0.000 1.175 241 A CA 1.076 53.077 52.037 -0.060 0.000 0.627 241 A CB -0.459 18.499 19.000 -0.070 0.000 0.815 241 A HN 0.186 nan 8.150 nan 0.000 0.443 242 L N -0.928 120.264 121.223 -0.053 0.000 2.201 242 L HA -0.185 4.150 4.340 -0.008 0.000 0.212 242 L C 2.545 179.402 176.870 -0.021 0.000 1.105 242 L CA 1.088 55.911 54.840 -0.029 0.000 0.775 242 L CB -0.394 41.647 42.059 -0.029 0.000 0.913 242 L HN 0.485 nan 8.230 nan 0.000 0.440 243 Q N -0.536 119.247 119.800 -0.029 0.000 2.451 243 Q HA 0.042 4.377 4.340 -0.008 0.000 0.206 243 Q C 1.372 177.362 176.000 -0.016 0.000 0.947 243 Q CA 0.642 56.433 55.803 -0.020 0.000 0.937 243 Q CB 0.489 29.212 28.738 -0.024 0.000 1.025 243 Q HN 0.618 nan 8.270 nan 0.000 0.511 244 G N 1.195 109.984 108.800 -0.018 0.000 2.192 244 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.193 244 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.193 244 G C -0.156 174.736 174.900 -0.014 0.000 0.999 244 G CA -0.197 44.896 45.100 -0.012 0.000 0.659 244 G HN 0.316 nan 8.290 nan 0.000 0.503 245 E N 0.825 121.013 120.200 -0.020 0.000 2.384 245 E HA 0.406 4.751 4.350 -0.008 0.000 0.266 245 E C 0.353 176.943 176.600 -0.016 0.000 1.012 245 E CA 0.100 56.488 56.400 -0.020 0.000 0.901 245 E CB 0.330 30.014 29.700 -0.027 0.000 0.967 245 E HN 0.471 nan 8.360 nan 0.000 0.435 246 Q N 1.536 121.330 119.800 -0.011 0.000 2.248 246 Q HA 0.407 4.743 4.340 -0.008 0.000 0.263 246 Q C 0.389 176.386 176.000 -0.005 0.000 1.007 246 Q CA -0.118 55.681 55.803 -0.005 0.000 0.877 246 Q CB 1.860 30.597 28.738 -0.002 0.000 1.315 246 Q HN 0.925 nan 8.270 nan 0.000 0.454 247 G N 0.258 109.058 108.800 0.001 0.000 2.155 247 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.257 247 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.257 247 G C -0.027 174.873 174.900 0.000 0.000 0.983 247 G CA 0.343 45.445 45.100 0.003 0.000 0.676 247 G HN 0.469 nan 8.290 nan 0.000 0.528 248 V N 0.876 120.785 119.914 -0.008 0.000 2.427 248 V HA 0.608 4.723 4.120 -0.008 0.000 0.268 248 V C 0.288 176.379 176.094 -0.005 0.000 1.046 248 V CA -0.238 62.050 62.300 -0.019 0.000 0.970 248 V CB 1.352 33.147 31.823 -0.048 0.000 1.001 248 V HN 0.454 nan 8.190 nan 0.000 0.476 249 V N 7.153 127.070 119.914 0.005 0.000 2.540 249 V HA 0.696 4.812 4.120 -0.008 0.000 0.302 249 V C -0.386 175.727 176.094 0.033 0.000 1.035 249 V CA -0.622 61.695 62.300 0.029 0.000 0.873 249 V CB 1.940 33.785 31.823 0.037 0.000 0.992 249 V HN 0.890 nan 8.190 nan 0.000 0.428 250 E N 1.553 121.791 120.200 0.063 0.000 2.356 250 E HA 0.406 4.752 4.350 -0.008 0.000 0.275 250 E C -1.381 175.300 176.600 0.136 0.000 0.904 250 E CA -0.455 56.000 56.400 0.092 0.000 0.757 250 E CB 2.246 32.014 29.700 0.112 0.000 1.232 250 E HN 0.638 nan 8.360 nan 0.000 0.442 251 C N 1.705 121.077 119.300 0.120 0.000 2.527 251 C HA 0.822 5.277 4.460 -0.008 0.000 0.396 251 C C 0.497 175.576 174.990 0.148 0.000 1.289 251 C CA -0.010 59.082 59.018 0.124 0.000 2.047 251 C CB -0.493 27.293 27.740 0.076 0.000 2.568 251 C HN 0.690 nan 8.230 nan 0.000 0.573 252 A N 2.310 125.244 122.820 0.189 0.000 2.610 252 A HA 0.633 4.948 4.320 -0.008 0.000 0.291 252 A C -1.716 176.012 177.584 0.241 0.000 1.086 252 A CA -0.496 51.659 52.037 0.196 0.000 0.677 252 A CB 0.584 19.810 19.000 0.377 0.000 1.278 252 A HN 0.753 nan 8.150 nan 0.000 0.414 253 Y N 1.564 121.897 120.300 0.056 0.000 2.383 253 Y HA 0.510 5.055 4.550 -0.008 0.000 0.344 253 Y C -0.024 175.974 175.900 0.163 0.000 0.986 253 Y CA 0.155 58.300 58.100 0.075 0.000 1.175 253 Y CB 0.876 39.334 38.460 -0.003 0.000 1.152 253 Y HN 1.046 nan 8.280 nan 0.000 0.511 254 V N 2.500 122.423 119.914 0.015 0.000 3.159 254 V HA 0.512 4.627 4.120 -0.008 0.000 0.308 254 V C -0.773 175.300 176.094 -0.035 0.000 1.190 254 V CA -1.432 60.882 62.300 0.023 0.000 1.037 254 V CB 1.800 33.597 31.823 -0.043 0.000 1.060 254 V HN 0.707 nan 8.190 nan 0.000 0.437 255 E N 0.634 120.773 120.200 -0.101 0.000 2.344 255 E HA 0.577 4.923 4.350 -0.008 0.000 0.270 255 E C 0.243 176.696 176.600 -0.245 0.000 1.021 255 E CA 0.629 56.744 56.400 -0.476 0.000 0.887 255 E CB 0.975 30.343 29.700 -0.554 0.000 0.997 255 E HN 1.115 nan 8.360 nan 0.000 0.429 256 G N 2.759 111.428 108.800 -0.218 0.000 3.214 256 G HA2 0.038 3.994 3.960 -0.008 0.000 0.188 256 G HA3 0.038 3.994 3.960 -0.008 0.000 0.188 256 G C -0.186 174.634 174.900 -0.133 0.000 1.126 256 G CA 0.090 45.119 45.100 -0.119 0.000 0.796 256 G HN 0.668 nan 8.290 nan 0.000 0.631 257 D N -1.081 119.251 120.400 -0.113 0.000 2.349 257 D HA 0.233 4.868 4.640 -0.008 0.000 0.224 257 D C 1.633 177.840 176.300 -0.154 0.000 1.029 257 D CA 0.914 54.838 54.000 -0.126 0.000 0.879 257 D CB -0.207 40.521 40.800 -0.120 0.000 0.906 257 D HN 1.391 nan 8.370 nan 0.000 0.528 258 G N 0.818 109.519 108.800 -0.165 0.000 2.153 258 G HA2 -0.459 3.497 3.960 -0.008 0.000 0.252 258 G HA3 -0.459 3.497 3.960 -0.008 0.000 0.252 258 G C 0.824 175.585 174.900 -0.233 0.000 0.994 258 G CA 0.693 45.694 45.100 -0.165 0.000 0.698 258 G HN 0.522 nan 8.290 nan 0.000 0.521 259 Q N -1.426 118.159 119.800 -0.358 0.000 2.112 259 Q HA -0.163 4.173 4.340 -0.008 0.000 0.206 259 Q C 1.975 177.546 176.000 -0.715 0.000 0.987 259 Q CA 2.401 57.848 55.803 -0.592 0.000 0.858 259 Q CB -0.103 28.142 28.738 -0.821 0.000 0.905 259 Q HN 0.768 nan 8.270 nan 0.000 0.420 260 Y N -1.687 118.428 120.300 -0.309 0.000 2.594 260 Y HA 0.520 5.066 4.550 -0.008 0.000 0.283 260 Y C 0.552 176.387 175.900 -0.108 0.000 1.140 260 Y CA 0.160 58.082 58.100 -0.296 0.000 1.261 260 Y CB 0.543 38.593 38.460 -0.684 0.000 1.358 260 Y HN 0.148 nan 8.280 nan 0.000 0.513 261 A N -0.558 122.304 122.820 0.071 0.000 2.599 261 A HA 0.488 4.804 4.320 -0.008 0.000 0.290 261 A C 0.608 178.233 177.584 0.068 0.000 1.101 261 A CA -0.616 51.505 52.037 0.141 0.000 0.674 261 A CB 0.930 20.110 19.000 0.300 0.000 1.277 261 A HN 0.096 nan 8.150 nan 0.000 0.419 262 R N -0.665 119.861 120.500 0.043 0.000 2.091 262 R HA -0.036 4.300 4.340 -0.008 0.000 0.238 262 R C -0.588 175.501 176.300 -0.350 0.000 1.136 262 R CA 1.624 57.638 56.100 -0.143 0.000 0.959 262 R CB -0.187 30.037 30.300 -0.127 0.000 0.856 262 R HN 0.571 nan 8.270 nan 0.000 0.437 263 F N -0.911 119.002 119.950 -0.062 0.000 2.480 263 F HA 0.471 4.993 4.527 -0.009 0.000 0.329 263 F C -0.573 175.106 175.800 -0.202 0.000 1.091 263 F CA -0.821 56.984 58.000 -0.325 0.000 0.972 263 F CB 1.754 40.332 39.000 -0.702 0.000 1.150 263 F HN -0.149 nan 8.300 nan 0.000 0.467 264 F N 1.051 120.850 119.950 -0.251 0.000 2.672 264 F HA 0.388 4.909 4.527 -0.010 0.000 0.311 264 F C -0.839 175.041 175.800 0.133 0.000 1.113 264 F CA -0.655 57.384 58.000 0.065 0.000 0.996 264 F CB 1.653 40.726 39.000 0.122 0.000 1.286 264 F HN 0.298 nan 8.300 nan 0.000 0.441 265 S N 4.481 120.108 115.700 -0.122 0.000 2.499 265 S HA 0.685 5.150 4.470 -0.008 0.000 0.279 265 S C -1.006 173.600 174.600 0.011 0.000 1.219 265 S CA -0.204 58.010 58.200 0.024 0.000 1.062 265 S CB 0.566 63.771 63.200 0.009 0.000 0.978 265 S HN 0.719 nan 8.310 nan 0.000 0.489 266 Q N 3.130 123.029 119.800 0.165 0.000 2.575 266 Q HA 0.564 4.900 4.340 -0.008 0.000 0.290 266 Q C -3.234 172.865 176.000 0.165 0.000 0.963 266 Q CA -2.468 53.460 55.803 0.209 0.000 0.783 266 Q CB 0.973 29.910 28.738 0.331 0.000 1.467 266 Q HN 0.288 nan 8.270 nan 0.000 0.402 267 P HA 0.179 nan 4.420 nan 0.000 0.271 267 P C -1.059 176.320 177.300 0.130 0.000 1.216 267 P CA 0.154 63.327 63.100 0.123 0.000 0.771 267 P CB 0.376 32.135 31.700 0.099 0.000 0.864 268 L N 3.078 124.385 121.223 0.140 0.000 2.362 268 L HA 0.453 4.788 4.340 -0.008 0.000 0.275 268 L C -0.168 176.771 176.870 0.115 0.000 0.998 268 L CA -1.233 53.696 54.840 0.148 0.000 0.820 268 L CB 1.757 43.954 42.059 0.229 0.000 1.270 268 L HN 0.203 nan 8.230 nan 0.000 0.415 269 L N 4.185 125.463 121.223 0.091 0.000 2.319 269 L HA 0.408 4.743 4.340 -0.008 0.000 0.280 269 L C -0.504 176.415 176.870 0.082 0.000 1.099 269 L CA 0.364 55.245 54.840 0.068 0.000 0.828 269 L CB 0.559 42.648 42.059 0.050 0.000 1.150 269 L HN 0.413 nan 8.230 nan 0.000 0.442 270 L N 5.002 126.259 121.223 0.058 0.000 2.360 270 L HA 0.831 5.167 4.340 -0.008 0.000 0.271 270 L C 0.658 177.547 176.870 0.031 0.000 1.057 270 L CA -0.313 54.561 54.840 0.057 0.000 0.803 270 L CB 1.349 43.398 42.059 -0.016 0.000 1.207 270 L HN 0.793 nan 8.230 nan 0.000 0.445 271 G N 0.339 109.164 108.800 0.041 0.000 2.911 271 G HA2 0.304 4.259 3.960 -0.008 0.000 0.299 271 G HA3 0.304 4.259 3.960 -0.008 0.000 0.299 271 G C -0.177 174.736 174.900 0.022 0.000 1.283 271 G CA -0.513 44.601 45.100 0.024 0.000 0.805 271 G HN 0.534 nan 8.290 nan 0.000 0.548 272 K N 0.041 120.450 120.400 0.015 0.000 2.504 272 K HA 0.047 4.362 4.320 -0.008 0.000 0.195 272 K C 0.499 177.113 176.600 0.024 0.000 1.036 272 K CA 0.586 56.880 56.287 0.013 0.000 0.984 272 K CB 0.142 32.646 32.500 0.007 0.000 0.788 272 K HN 0.227 nan 8.250 nan 0.000 0.488 273 N N 0.025 118.746 118.700 0.035 0.000 2.291 273 N HA 0.101 4.837 4.740 -0.008 0.000 0.244 273 N C 0.416 175.972 175.510 0.076 0.000 1.216 273 N CA 0.559 53.634 53.050 0.040 0.000 0.879 273 N CB 1.670 40.168 38.487 0.018 0.000 1.167 273 N HN 0.269 nan 8.380 nan 0.000 0.515 274 G N 0.322 109.196 108.800 0.124 0.000 2.601 274 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.224 274 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.224 274 G C -0.655 174.413 174.900 0.280 0.000 1.171 274 G CA -0.407 44.861 45.100 0.280 0.000 1.009 274 G HN 0.021 nan 8.290 nan 0.000 0.589 275 V N 1.922 121.999 119.914 0.272 0.000 2.540 275 V HA 0.350 4.465 4.120 -0.008 0.000 0.297 275 V C 1.502 177.648 176.094 0.085 0.000 1.024 275 V CA 1.965 64.370 62.300 0.176 0.000 1.105 275 V CB 1.220 33.083 31.823 0.067 0.000 0.938 275 V HN 0.919 nan 8.190 nan 0.000 0.482 276 E N 3.614 123.863 120.200 0.082 0.000 2.201 276 E HA 0.090 4.436 4.350 -0.008 0.000 0.193 276 E C 0.674 177.295 176.600 0.036 0.000 0.957 276 E CA 0.562 56.990 56.400 0.047 0.000 0.858 276 E CB 0.455 30.180 29.700 0.042 0.000 0.816 276 E HN 0.801 nan 8.360 nan 0.000 0.475 277 E N -0.165 120.065 120.200 0.050 0.000 2.321 277 E HA 0.267 4.612 4.350 -0.008 0.000 0.281 277 E C -1.269 175.366 176.600 0.058 0.000 0.910 277 E CA -0.688 55.737 56.400 0.041 0.000 0.770 277 E CB 1.005 30.726 29.700 0.035 0.000 1.225 277 E HN -0.023 nan 8.360 nan 0.000 0.417 278 R N 3.589 124.117 120.500 0.047 0.000 2.242 278 R HA 0.240 4.575 4.340 -0.008 0.000 0.334 278 R C -0.188 176.151 176.300 0.066 0.000 1.071 278 R CA -0.107 56.032 56.100 0.065 0.000 0.922 278 R CB 0.768 31.096 30.300 0.047 0.000 1.023 278 R HN 0.266 nan 8.270 nan 0.000 0.458 279 K N 1.119 121.569 120.400 0.083 0.000 2.154 279 K HA 0.111 4.426 4.320 -0.008 0.000 0.264 279 K C 0.352 177.006 176.600 0.091 0.000 1.008 279 K CA -0.337 55.996 56.287 0.076 0.000 0.937 279 K CB 1.344 33.888 32.500 0.074 0.000 1.002 279 K HN 0.347 nan 8.250 nan 0.000 0.469 280 S N 1.586 117.333 115.700 0.078 0.000 2.568 280 S HA 0.006 4.471 4.470 -0.008 0.000 0.282 280 S C 1.462 176.131 174.600 0.113 0.000 1.338 280 S CA -0.555 57.699 58.200 0.091 0.000 1.045 280 S CB 0.152 63.393 63.200 0.068 0.000 0.873 280 S HN 0.596 nan 8.310 nan 0.000 0.516 281 I N 2.259 122.917 120.570 0.147 0.000 2.756 281 I HA 0.293 4.458 4.170 -0.008 0.000 0.262 281 I C 1.219 177.400 176.117 0.107 0.000 1.225 281 I CA 0.472 61.861 61.300 0.149 0.000 1.472 281 I CB -1.368 36.747 38.000 0.192 0.000 1.094 281 I HN 0.877 nan 8.210 nan 0.000 0.454 282 G N 0.987 109.843 108.800 0.095 0.000 2.615 282 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.218 282 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.218 282 G C -0.231 174.712 174.900 0.072 0.000 1.339 282 G CA -0.214 44.931 45.100 0.075 0.000 0.884 282 G HN 0.317 nan 8.290 nan 0.000 0.559 283 T N 1.043 115.635 114.554 0.062 0.000 2.832 283 T HA 0.541 4.886 4.350 -0.008 0.000 0.296 283 T C 0.155 174.891 174.700 0.061 0.000 0.968 283 T CA 0.025 62.160 62.100 0.059 0.000 1.107 283 T CB 1.060 69.959 68.868 0.053 0.000 0.916 283 T HN 0.562 nan 8.240 nan 0.000 0.517 284 L N 3.101 124.360 121.223 0.059 0.000 2.331 284 L HA 0.489 4.824 4.340 -0.008 0.000 0.275 284 L C 0.893 177.803 176.870 0.067 0.000 1.022 284 L CA -0.356 54.520 54.840 0.060 0.000 0.812 284 L CB 1.640 43.726 42.059 0.045 0.000 1.257 284 L HN 0.810 nan 8.230 nan 0.000 0.435 285 S N 0.957 116.707 115.700 0.084 0.000 2.624 285 S HA 0.455 4.921 4.470 -0.008 0.000 0.263 285 S C 1.286 175.946 174.600 0.101 0.000 1.287 285 S CA -0.056 58.203 58.200 0.097 0.000 0.990 285 S CB 0.858 64.132 63.200 0.123 0.000 0.950 285 S HN 0.732 nan 8.310 nan 0.000 0.561 286 A N 0.838 123.719 122.820 0.102 0.000 1.940 286 A HA -0.032 4.283 4.320 -0.008 0.000 0.219 286 A C 1.832 179.478 177.584 0.102 0.000 1.176 286 A CA 1.731 53.820 52.037 0.086 0.000 0.631 286 A CB -1.179 17.870 19.000 0.082 0.000 0.814 286 A HN 0.958 nan 8.150 nan 0.000 0.446 287 F N 0.825 120.781 119.950 0.010 0.000 2.113 287 F HA -0.136 4.388 4.527 -0.006 0.000 0.297 287 F C 2.176 177.974 175.800 -0.003 0.000 1.103 287 F CA 2.174 60.175 58.000 0.003 0.000 1.248 287 F CB -0.245 38.754 39.000 -0.000 0.000 0.999 287 F HN 0.350 nan 8.300 nan 0.000 0.475 288 E N -0.361 119.965 120.200 0.210 0.000 2.077 288 E HA -0.289 4.056 4.350 -0.008 0.000 0.193 288 E C 2.069 178.652 176.600 -0.029 0.000 0.989 288 E CA 1.295 57.749 56.400 0.089 0.000 0.800 288 E CB -0.283 29.488 29.700 0.118 0.000 0.746 288 E HN 0.365 nan 8.360 nan 0.000 0.452 289 Q N 1.151 120.943 119.800 -0.013 0.000 2.084 289 Q HA -0.169 4.167 4.340 -0.008 0.000 0.202 289 Q C 1.791 177.749 176.000 -0.069 0.000 0.978 289 Q CA 1.543 57.328 55.803 -0.029 0.000 0.844 289 Q CB -0.252 28.489 28.738 0.005 0.000 0.898 289 Q HN 0.211 nan 8.270 nan 0.000 0.426 290 N N -0.799 117.834 118.700 -0.111 0.000 2.142 290 N HA -0.145 4.591 4.740 -0.008 0.000 0.186 290 N C 1.500 176.887 175.510 -0.205 0.000 1.023 290 N CA 1.362 54.322 53.050 -0.149 0.000 0.852 290 N CB -0.065 38.314 38.487 -0.180 0.000 0.998 290 N HN 0.326 nan 8.380 nan 0.000 0.424 291 A N 1.367 123.996 122.820 -0.320 0.000 1.930 291 A HA -0.096 4.220 4.320 -0.008 0.000 0.217 291 A C 2.170 179.675 177.584 -0.132 0.000 1.175 291 A CA 0.797 52.660 52.037 -0.290 0.000 0.627 291 A CB -0.690 18.083 19.000 -0.378 0.000 0.815 291 A HN 0.361 nan 8.150 nan 0.000 0.443 292 L N 0.254 121.417 121.223 -0.099 0.000 1.976 292 L HA -0.164 4.172 4.340 -0.008 0.000 0.209 292 L C 2.142 178.997 176.870 -0.024 0.000 1.071 292 L CA 2.581 57.388 54.840 -0.056 0.000 0.746 292 L CB -1.010 40.980 42.059 -0.116 0.000 0.890 292 L HN 0.531 nan 8.230 nan 0.000 0.432 293 E N -0.698 119.483 120.200 -0.030 0.000 2.118 293 E HA -0.186 4.159 4.350 -0.008 0.000 0.195 293 E C 2.019 178.618 176.600 -0.002 0.000 0.992 293 E CA 1.038 57.440 56.400 0.004 0.000 0.804 293 E CB -0.558 29.141 29.700 -0.002 0.000 0.741 293 E HN 0.700 nan 8.360 nan 0.000 0.458 294 G N 1.173 109.951 108.800 -0.036 0.000 2.448 294 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.219 294 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.219 294 G C 1.550 176.440 174.900 -0.016 0.000 1.127 294 G CA 1.201 46.278 45.100 -0.038 0.000 0.766 294 G HN 0.274 nan 8.290 nan 0.000 0.552 295 M N -0.961 118.638 119.600 -0.002 0.000 2.382 295 M HA 0.474 4.949 4.480 -0.008 0.000 0.247 295 M C 1.714 178.047 176.300 0.055 0.000 1.104 295 M CA 0.665 55.974 55.300 0.016 0.000 1.030 295 M CB -0.053 32.552 32.600 0.009 0.000 1.424 295 M HN -0.038 nan 8.290 nan 0.000 0.486 296 L N 0.601 121.869 121.223 0.076 0.000 2.083 296 L HA -0.175 4.160 4.340 -0.008 0.000 0.209 296 L C 1.741 178.667 176.870 0.093 0.000 1.083 296 L CA 1.147 56.058 54.840 0.117 0.000 0.752 296 L CB -0.850 41.286 42.059 0.130 0.000 0.899 296 L HN 0.327 nan 8.230 nan 0.000 0.433 297 D N -0.605 119.830 120.400 0.059 0.000 2.117 297 D HA -0.146 4.489 4.640 -0.008 0.000 0.197 297 D C 2.191 178.517 176.300 0.044 0.000 0.987 297 D CA 1.568 55.596 54.000 0.046 0.000 0.829 297 D CB -0.199 40.617 40.800 0.028 0.000 0.961 297 D HN 0.220 nan 8.370 nan 0.000 0.460 298 T N 1.117 115.691 114.554 0.035 0.000 2.684 298 T HA -0.161 4.184 4.350 -0.008 0.000 0.267 298 T C 1.908 176.634 174.700 0.043 0.000 1.036 298 T CA 0.743 62.857 62.100 0.023 0.000 1.148 298 T CB -0.381 68.492 68.868 0.008 0.000 0.863 298 T HN 0.049 nan 8.240 nan 0.000 0.436 299 L N 1.111 122.382 121.223 0.080 0.000 2.046 299 L HA 0.002 4.338 4.340 -0.008 0.000 0.208 299 L C 2.179 179.141 176.870 0.153 0.000 1.077 299 L CA 1.804 56.722 54.840 0.130 0.000 0.747 299 L CB -0.469 41.705 42.059 0.192 0.000 0.896 299 L HN 0.089 nan 8.230 nan 0.000 0.432 300 K N -0.608 119.873 120.400 0.136 0.000 2.147 300 K HA -0.164 4.152 4.320 -0.008 0.000 0.205 300 K C 2.091 178.748 176.600 0.095 0.000 1.049 300 K CA 1.419 57.782 56.287 0.128 0.000 0.936 300 K CB -0.092 32.469 32.500 0.101 0.000 0.722 300 K HN 0.332 nan 8.250 nan 0.000 0.446 301 K N 0.656 121.093 120.400 0.062 0.000 2.103 301 K HA -0.107 4.208 4.320 -0.008 0.000 0.204 301 K C 1.516 178.128 176.600 0.020 0.000 1.052 301 K CA 1.247 57.554 56.287 0.032 0.000 0.945 301 K CB 0.055 32.560 32.500 0.008 0.000 0.722 301 K HN 0.102 nan 8.250 nan 0.000 0.443 302 D N 1.106 121.522 120.400 0.025 0.000 2.117 302 D HA -0.145 4.491 4.640 -0.008 0.000 0.197 302 D C 1.872 178.202 176.300 0.051 0.000 0.987 302 D CA 1.088 55.092 54.000 0.007 0.000 0.829 302 D CB -0.160 40.645 40.800 0.009 0.000 0.961 302 D HN 0.170 nan 8.370 nan 0.000 0.460 303 I N 1.177 121.816 120.570 0.115 0.000 2.179 303 I HA -0.243 3.922 4.170 -0.008 0.000 0.242 303 I C 2.486 178.676 176.117 0.121 0.000 1.088 303 I CA 1.046 62.436 61.300 0.151 0.000 1.357 303 I CB -0.200 37.959 38.000 0.265 0.000 1.051 303 I HN -0.080 nan 8.210 nan 0.000 0.409 304 A N 0.587 123.468 122.820 0.103 0.000 1.933 304 A HA -0.220 4.096 4.320 -0.008 0.000 0.218 304 A C 2.268 179.902 177.584 0.083 0.000 1.175 304 A CA 1.478 53.567 52.037 0.087 0.000 0.628 304 A CB -0.808 18.232 19.000 0.066 0.000 0.814 304 A HN 0.418 nan 8.150 nan 0.000 0.444 305 L N -0.001 121.260 121.223 0.063 0.000 2.127 305 L HA -0.061 4.274 4.340 -0.008 0.000 0.211 305 L C 2.278 179.257 176.870 0.182 0.000 1.089 305 L CA 2.198 57.084 54.840 0.077 0.000 0.757 305 L CB -0.698 41.333 42.059 -0.047 0.000 0.899 305 L HN 0.288 nan 8.230 nan 0.000 0.434 306 G N -1.377 107.513 108.800 0.150 0.000 2.394 306 G HA2 -0.254 3.702 3.960 -0.008 0.000 0.215 306 G HA3 -0.254 3.702 3.960 -0.008 0.000 0.215 306 G C 1.468 176.473 174.900 0.176 0.000 1.165 306 G CA 0.603 45.806 45.100 0.171 0.000 0.784 306 G HN 0.521 nan 8.290 nan 0.000 0.535 307 E N 0.332 120.608 120.200 0.127 0.000 2.051 307 E HA -0.178 4.168 4.350 -0.008 0.000 0.192 307 E C 2.205 178.872 176.600 0.112 0.000 0.991 307 E CA 1.266 57.730 56.400 0.106 0.000 0.799 307 E CB -0.199 29.555 29.700 0.091 0.000 0.748 307 E HN 0.600 nan 8.360 nan 0.000 0.449 308 E N -0.183 120.091 120.200 0.124 0.000 2.033 308 E HA -0.256 4.090 4.350 -0.008 0.000 0.199 308 E C 1.961 178.639 176.600 0.130 0.000 1.011 308 E CA 1.518 57.983 56.400 0.109 0.000 0.815 308 E CB -0.367 29.401 29.700 0.114 0.000 0.755 308 E HN 0.350 nan 8.360 nan 0.000 0.451 309 F N 0.963 120.961 119.950 0.081 0.000 2.120 309 F HA -0.248 4.273 4.527 -0.009 0.000 0.300 309 F C 2.125 177.945 175.800 0.035 0.000 1.095 309 F CA 1.630 59.681 58.000 0.084 0.000 1.249 309 F CB -0.218 38.861 39.000 0.131 0.000 0.995 309 F HN -0.079 nan 8.300 nan 0.000 0.480 310 V N 0.172 120.164 119.914 0.130 0.000 2.626 310 V HA -0.274 3.842 4.120 -0.008 0.000 0.252 310 V C 1.233 177.291 176.094 -0.060 0.000 1.067 310 V CA 2.230 64.554 62.300 0.040 0.000 1.081 310 V CB -0.817 31.062 31.823 0.093 0.000 0.686 310 V HN 0.375 nan 8.190 nan 0.000 0.468 311 N N -0.856 117.816 118.700 -0.047 0.000 2.280 311 N HA 0.218 4.954 4.740 -0.008 0.000 0.192 311 N C 0.087 175.547 175.510 -0.083 0.000 1.109 311 N CA 0.122 53.141 53.050 -0.053 0.000 0.855 311 N CB 0.455 38.932 38.487 -0.017 0.000 0.974 311 N HN 0.433 nan 8.380 nan 0.000 0.482 312 K N 0.000 120.314 120.400 -0.143 0.000 2.780 312 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 312 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 312 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543