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 1ie3_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 IICSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGQEFV 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 K N 3.228 123.628 120.400 -0.001 0.000 2.265 2 K HA 0.833 5.153 4.320 0.001 0.000 0.267 2 K C -1.529 175.074 176.600 0.006 0.000 0.994 2 K CA -0.590 55.702 56.287 0.008 0.000 0.860 2 K CB 1.285 33.793 32.500 0.013 0.000 1.099 2 K HN 0.512 nan 8.250 nan 0.000 0.448 3 V N 3.220 123.141 119.914 0.012 0.000 2.459 3 V HA 0.615 4.735 4.120 0.001 0.000 0.295 3 V C -0.344 175.769 176.094 0.032 0.000 1.029 3 V CA -0.867 61.441 62.300 0.012 0.000 0.874 3 V CB 1.354 33.179 31.823 0.003 0.000 0.985 3 V HN 0.930 nan 8.190 nan 0.000 0.438 4 A N 4.493 127.333 122.820 0.034 0.000 2.330 4 A HA 0.873 5.193 4.320 0.001 0.000 0.327 4 A C -0.876 176.747 177.584 0.064 0.000 1.155 4 A CA -0.556 51.512 52.037 0.052 0.000 0.803 4 A CB 1.611 20.629 19.000 0.029 0.000 1.208 4 A HN 0.667 nan 8.150 nan 0.000 0.477 5 V N 3.647 123.614 119.914 0.088 0.000 2.407 5 V HA 0.344 4.464 4.120 0.001 0.000 0.291 5 V C -0.472 175.697 176.094 0.126 0.000 1.018 5 V CA -0.238 62.114 62.300 0.087 0.000 0.842 5 V CB 1.207 33.071 31.823 0.067 0.000 0.996 5 V HN 0.749 nan 8.190 nan 0.000 0.426 6 L N 4.405 125.704 121.223 0.126 0.000 2.272 6 L HA 0.728 5.068 4.340 0.001 0.000 0.289 6 L C 1.064 177.993 176.870 0.098 0.000 1.032 6 L CA -0.173 54.780 54.840 0.188 0.000 0.810 6 L CB 1.280 43.457 42.059 0.196 0.000 1.205 6 L HN 0.927 nan 8.230 nan 0.000 0.422 7 G N 2.110 110.936 108.800 0.043 0.000 2.164 7 G HA2 -0.211 3.749 3.960 0.001 0.000 0.212 7 G HA3 -0.211 3.749 3.960 0.001 0.000 0.212 7 G C 0.790 175.682 174.900 -0.015 0.000 1.031 7 G CA 0.149 45.242 45.100 -0.012 0.000 0.730 7 G HN 0.829 nan 8.290 nan 0.000 0.501 8 A N -0.160 122.653 122.820 -0.013 0.000 1.972 8 A HA 0.401 4.721 4.320 0.001 0.000 0.219 8 A C 2.682 180.252 177.584 -0.023 0.000 1.169 8 A CA 2.231 54.266 52.037 -0.004 0.000 0.635 8 A CB -0.470 18.541 19.000 0.018 0.000 0.810 8 A HN 1.877 nan 8.150 nan 0.000 0.446 9 A N -0.328 122.464 122.820 -0.046 0.000 2.168 9 A HA 0.388 4.708 4.320 0.001 0.000 0.215 9 A C 1.440 179.002 177.584 -0.036 0.000 1.152 9 A CA 0.871 52.880 52.037 -0.046 0.000 0.716 9 A CB -0.924 18.038 19.000 -0.064 0.000 0.794 9 A HN 0.683 nan 8.150 nan 0.000 0.465 10 G N -2.077 106.705 108.800 -0.031 0.000 2.562 10 G HA2 0.409 4.370 3.960 0.001 0.000 0.275 10 G HA3 0.409 4.370 3.960 0.001 0.000 0.275 10 G C 1.122 176.012 174.900 -0.016 0.000 1.196 10 G CA -0.011 45.075 45.100 -0.023 0.000 0.908 10 G HN 0.390 nan 8.290 nan 0.000 0.524 11 G N -0.023 108.769 108.800 -0.014 0.000 2.553 11 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 11 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 11 G C 1.688 176.583 174.900 -0.008 0.000 1.195 11 G CA 1.194 46.288 45.100 -0.010 0.000 0.779 11 G HN 0.540 nan 8.290 nan 0.000 0.577 12 I N 1.353 121.920 120.570 -0.006 0.000 2.286 12 I HA -0.112 4.059 4.170 0.001 0.000 0.248 12 I C 3.077 179.194 176.117 -0.001 0.000 1.115 12 I CA 0.967 62.265 61.300 -0.003 0.000 1.392 12 I CB -0.488 37.510 38.000 -0.003 0.000 1.065 12 I HN 0.285 nan 8.210 nan 0.000 0.418 13 G N -0.057 108.741 108.800 -0.003 0.000 2.418 13 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 13 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 13 G C 1.580 176.479 174.900 -0.001 0.000 1.158 13 G CA 0.423 45.524 45.100 0.001 0.000 0.771 13 G HN 0.399 nan 8.290 nan 0.000 0.545 14 Q N 0.034 119.830 119.800 -0.007 0.000 2.123 14 Q HA 0.079 4.420 4.340 0.001 0.000 0.199 14 Q C 2.978 178.975 176.000 -0.006 0.000 0.966 14 Q CA 1.038 56.835 55.803 -0.009 0.000 0.845 14 Q CB -0.197 28.532 28.738 -0.014 0.000 0.907 14 Q HN 0.478 nan 8.270 nan 0.000 0.439 15 A N 0.621 123.438 122.820 -0.004 0.000 2.015 15 A HA -0.131 4.189 4.320 0.001 0.000 0.219 15 A C 1.941 179.525 177.584 0.001 0.000 1.163 15 A CA 0.855 52.891 52.037 -0.002 0.000 0.646 15 A CB -0.273 18.725 19.000 -0.002 0.000 0.806 15 A HN 0.314 nan 8.150 nan 0.000 0.448 16 L N -0.717 120.508 121.223 0.004 0.000 2.102 16 L HA 0.215 4.556 4.340 0.001 0.000 0.202 16 L C 2.579 179.455 176.870 0.009 0.000 1.076 16 L CA 1.909 56.754 54.840 0.010 0.000 0.761 16 L CB -0.921 41.148 42.059 0.015 0.000 0.921 16 L HN 0.268 nan 8.230 nan 0.000 0.444 17 A N -0.298 122.527 122.820 0.008 0.000 1.902 17 A HA -0.194 4.127 4.320 0.001 0.000 0.217 17 A C 2.224 179.809 177.584 0.002 0.000 1.181 17 A CA 1.927 53.968 52.037 0.008 0.000 0.623 17 A CB -1.063 17.940 19.000 0.006 0.000 0.818 17 A HN 0.498 nan 8.150 nan 0.000 0.443 18 L N -0.092 121.130 121.223 -0.002 0.000 1.989 18 L HA -0.146 4.194 4.340 0.001 0.000 0.211 18 L C 2.273 179.143 176.870 -0.001 0.000 1.071 18 L CA 1.961 56.799 54.840 -0.003 0.000 0.749 18 L CB -0.662 41.395 42.059 -0.004 0.000 0.890 18 L HN 0.397 nan 8.230 nan 0.000 0.431 19 L N -1.398 119.825 121.223 0.001 0.000 2.083 19 L HA -0.198 4.142 4.340 0.001 0.000 0.209 19 L C 2.425 179.295 176.870 0.000 0.000 1.083 19 L CA 0.551 55.392 54.840 0.001 0.000 0.752 19 L CB -0.536 41.523 42.059 0.001 0.000 0.899 19 L HN 0.316 nan 8.230 nan 0.000 0.433 20 L N -0.258 120.966 121.223 0.002 0.000 2.156 20 L HA -0.132 4.209 4.340 0.001 0.000 0.208 20 L C 2.494 179.365 176.870 0.001 0.000 1.095 20 L CA 1.551 56.392 54.840 0.001 0.000 0.770 20 L CB -0.787 41.275 42.059 0.005 0.000 0.914 20 L HN 0.098 nan 8.230 nan 0.000 0.439 21 K N -0.421 119.980 120.400 0.002 0.000 2.097 21 K HA -0.087 4.233 4.320 0.001 0.000 0.206 21 K C 1.800 178.401 176.600 0.002 0.000 1.049 21 K CA 1.741 58.029 56.287 0.003 0.000 0.933 21 K CB -0.236 32.265 32.500 0.001 0.000 0.717 21 K HN 0.516 nan 8.250 nan 0.000 0.442 22 T N -2.604 111.951 114.554 0.001 0.000 3.086 22 T HA 0.165 4.515 4.350 0.001 0.000 0.250 22 T C 1.380 176.079 174.700 -0.002 0.000 1.074 22 T CA 0.062 62.162 62.100 0.001 0.000 0.988 22 T CB 0.405 69.274 68.868 0.002 0.000 0.988 22 T HN 0.167 nan 8.240 nan 0.000 0.530 23 Q N -0.146 119.652 119.800 -0.004 0.000 2.342 23 Q HA 0.405 4.746 4.340 0.001 0.000 0.261 23 Q C 0.321 176.315 176.000 -0.011 0.000 0.841 23 Q CA -0.228 55.571 55.803 -0.007 0.000 0.969 23 Q CB 0.644 29.377 28.738 -0.009 0.000 1.136 23 Q HN 0.442 nan 8.270 nan 0.000 0.528 24 L N 4.264 125.480 121.223 -0.011 0.000 2.506 24 L HA 0.058 4.399 4.340 0.001 0.000 0.281 24 L C -1.755 175.107 176.870 -0.012 0.000 1.228 24 L CA -1.144 53.687 54.840 -0.014 0.000 0.850 24 L CB -0.188 41.865 42.059 -0.010 0.000 1.110 24 L HN 0.016 nan 8.230 nan 0.000 0.496 25 P HA 0.031 nan 4.420 nan 0.000 0.271 25 P C -0.635 176.661 177.300 -0.008 0.000 1.233 25 P CA -0.412 62.681 63.100 -0.013 0.000 0.789 25 P CB 0.505 32.195 31.700 -0.016 0.000 0.951 26 S N -0.364 115.333 115.700 -0.006 0.000 2.572 26 S HA 0.370 4.840 4.470 0.001 0.000 0.279 26 S C 1.542 176.140 174.600 -0.002 0.000 1.341 26 S CA 0.810 59.008 58.200 -0.002 0.000 1.043 26 S CB -0.112 63.087 63.200 -0.002 0.000 0.887 26 S HN 0.946 nan 8.310 nan 0.000 0.516 27 G N 1.457 110.258 108.800 0.001 0.000 2.253 27 G HA2 -0.308 3.653 3.960 0.001 0.000 0.251 27 G HA3 -0.308 3.653 3.960 0.001 0.000 0.251 27 G C 0.392 175.294 174.900 0.003 0.000 0.998 27 G CA 0.358 45.459 45.100 0.003 0.000 0.621 27 G HN 0.986 nan 8.290 nan 0.000 0.524 28 S N 0.369 116.069 115.700 0.001 0.000 2.573 28 S HA 0.436 4.906 4.470 0.001 0.000 0.277 28 S C 0.200 174.805 174.600 0.009 0.000 1.346 28 S CA 0.866 59.067 58.200 0.001 0.000 1.034 28 S CB 1.143 64.340 63.200 -0.004 0.000 0.879 28 S HN 0.552 nan 8.310 nan 0.000 0.528 29 E N 1.586 121.794 120.200 0.013 0.000 2.212 29 E HA 0.588 4.938 4.350 0.001 0.000 0.268 29 E C -1.674 174.944 176.600 0.030 0.000 0.902 29 E CA -0.830 55.584 56.400 0.024 0.000 0.779 29 E CB 1.336 31.054 29.700 0.030 0.000 1.172 29 E HN 0.502 nan 8.360 nan 0.000 0.409 30 L N 3.426 124.674 121.223 0.041 0.000 2.404 30 L HA 0.425 4.765 4.340 0.001 0.000 0.272 30 L C -1.330 175.590 176.870 0.083 0.000 0.980 30 L CA -0.245 54.625 54.840 0.049 0.000 0.836 30 L CB 1.731 43.810 42.059 0.033 0.000 1.238 30 L HN 0.509 nan 8.230 nan 0.000 0.408 31 S N 5.327 121.096 115.700 0.115 0.000 2.472 31 S HA 0.848 5.318 4.470 0.001 0.000 0.303 31 S C -0.707 174.012 174.600 0.198 0.000 1.099 31 S CA -0.821 57.502 58.200 0.206 0.000 1.077 31 S CB 1.368 64.724 63.200 0.259 0.000 1.031 31 S HN 0.576 nan 8.310 nan 0.000 0.487 32 L N 3.069 124.439 121.223 0.245 0.000 2.334 32 L HA 0.633 4.973 4.340 0.001 0.000 0.276 32 L C -1.114 175.951 176.870 0.325 0.000 1.014 32 L CA -0.990 53.972 54.840 0.203 0.000 0.815 32 L CB 1.502 43.622 42.059 0.102 0.000 1.268 32 L HN 0.854 nan 8.230 nan 0.000 0.428 33 Y N 2.316 122.689 120.300 0.122 0.000 2.492 33 Y HA 0.636 5.187 4.550 0.001 0.000 0.346 33 Y C -1.378 174.561 175.900 0.064 0.000 0.997 33 Y CA -0.709 57.458 58.100 0.111 0.000 1.025 33 Y CB 1.905 40.395 38.460 0.048 0.000 1.263 33 Y HN 0.606 nan 8.280 nan 0.000 0.454 34 D N 4.507 124.314 120.400 -0.988 0.000 2.706 34 D HA 0.136 4.776 4.640 0.001 0.000 0.227 34 D C 0.249 176.135 176.300 -0.689 0.000 1.233 34 D CA -0.299 53.270 54.000 -0.719 0.000 0.768 34 D CB 1.421 42.053 40.800 -0.280 0.000 1.490 34 D HN 0.732 nan 8.370 nan 0.000 0.458 35 I N -0.425 119.892 120.570 -0.423 0.000 3.111 35 I HA 0.295 4.465 4.170 0.001 0.000 0.272 35 I C 1.003 177.046 176.117 -0.125 0.000 1.268 35 I CA 0.029 61.203 61.300 -0.209 0.000 1.467 35 I CB -0.161 37.791 38.000 -0.080 0.000 1.087 35 I HN 0.232 nan 8.210 nan 0.000 0.467 36 A N 3.510 126.252 122.820 -0.131 0.000 2.488 36 A HA 0.284 4.605 4.320 0.001 0.000 0.249 36 A C -0.951 176.591 177.584 -0.070 0.000 1.083 36 A CA -1.115 50.874 52.037 -0.081 0.000 0.768 36 A CB -0.328 18.628 19.000 -0.075 0.000 1.017 36 A HN 0.215 nan 8.150 nan 0.000 0.496 37 P HA -0.166 nan 4.420 nan 0.000 0.216 37 P C 1.350 178.629 177.300 -0.036 0.000 1.150 37 P CA 1.462 64.543 63.100 -0.031 0.000 0.843 37 P CB -0.057 31.630 31.700 -0.021 0.000 0.787 38 V N 0.451 120.341 119.914 -0.040 0.000 2.867 38 V HA -0.181 3.939 4.120 0.001 0.000 0.260 38 V C 2.518 178.582 176.094 -0.050 0.000 1.099 38 V CA 2.223 64.498 62.300 -0.042 0.000 1.122 38 V CB -2.085 29.715 31.823 -0.039 0.000 0.708 38 V HN 0.212 nan 8.190 nan 0.000 0.490 39 T N 0.910 115.430 114.554 -0.057 0.000 2.653 39 T HA -0.155 4.196 4.350 0.001 0.000 0.268 39 T C -0.015 174.651 174.700 -0.057 0.000 1.035 39 T CA 2.070 64.136 62.100 -0.057 0.000 1.154 39 T CB -1.452 67.376 68.868 -0.067 0.000 0.862 39 T HN 0.511 nan 8.240 nan 0.000 0.441 40 P HA 0.022 nan 4.420 nan 0.000 0.220 40 P C 1.718 178.959 177.300 -0.099 0.000 1.148 40 P CA 1.106 64.144 63.100 -0.103 0.000 0.803 40 P CB -0.546 31.096 31.700 -0.097 0.000 0.782 41 G N -0.085 108.669 108.800 -0.078 0.000 2.408 41 G HA2 -0.139 3.822 3.960 0.001 0.000 0.215 41 G HA3 -0.139 3.822 3.960 0.001 0.000 0.215 41 G C 1.623 176.468 174.900 -0.092 0.000 1.156 41 G CA 0.316 45.368 45.100 -0.081 0.000 0.793 41 G HN 0.130 nan 8.290 nan 0.000 0.535 42 V N 1.744 121.612 119.914 -0.076 0.000 2.332 42 V HA -0.193 3.928 4.120 0.001 0.000 0.248 42 V C 3.333 179.377 176.094 -0.084 0.000 1.055 42 V CA 2.091 64.349 62.300 -0.070 0.000 1.038 42 V CB -0.887 30.906 31.823 -0.050 0.000 0.651 42 V HN 0.459 nan 8.190 nan 0.000 0.450 43 A N -0.231 122.538 122.820 -0.085 0.000 1.902 43 A HA -0.169 4.152 4.320 0.001 0.000 0.217 43 A C 2.389 179.898 177.584 -0.126 0.000 1.181 43 A CA 2.137 54.120 52.037 -0.090 0.000 0.623 43 A CB -0.714 18.225 19.000 -0.102 0.000 0.818 43 A HN 0.351 nan 8.150 nan 0.000 0.443 44 V N 0.748 120.569 119.914 -0.155 0.000 2.343 44 V HA -0.246 3.874 4.120 0.001 0.000 0.247 44 V C 2.444 178.284 176.094 -0.423 0.000 1.051 44 V CA 2.338 64.501 62.300 -0.227 0.000 1.036 44 V CB -0.771 30.944 31.823 -0.179 0.000 0.654 44 V HN 0.674 nan 8.190 nan 0.000 0.451 45 D N 0.286 120.502 120.400 -0.307 0.000 2.117 45 D HA -0.151 4.489 4.640 0.001 0.000 0.197 45 D C 1.964 178.130 176.300 -0.223 0.000 0.987 45 D CA 1.504 55.329 54.000 -0.292 0.000 0.829 45 D CB -0.136 40.577 40.800 -0.144 0.000 0.961 45 D HN 0.422 nan 8.370 nan 0.000 0.460 46 L N 0.429 121.565 121.223 -0.144 0.000 2.240 46 L HA -0.052 4.289 4.340 0.001 0.000 0.211 46 L C 2.514 179.354 176.870 -0.049 0.000 1.106 46 L CA 0.969 55.766 54.840 -0.073 0.000 0.793 46 L CB -0.383 41.649 42.059 -0.046 0.000 0.927 46 L HN 0.054 nan 8.230 nan 0.000 0.446 47 S N -1.787 113.864 115.700 -0.082 0.000 2.474 47 S HA -0.180 4.290 4.470 0.001 0.000 0.235 47 S C 1.560 176.231 174.600 0.118 0.000 0.997 47 S CA 0.705 58.904 58.200 -0.001 0.000 0.949 47 S CB -0.711 62.485 63.200 -0.007 0.000 0.766 47 S HN 0.558 nan 8.310 nan 0.000 0.517 48 H N 0.179 119.241 119.070 -0.012 0.000 2.551 48 H HA 0.335 4.891 4.556 0.001 0.000 0.266 48 H C 0.056 175.379 175.328 -0.008 0.000 0.977 48 H CA -0.155 55.886 56.048 -0.011 0.000 1.163 48 H CB 0.080 29.836 29.762 -0.011 0.000 1.381 48 H HN 0.405 nan 8.280 nan 0.000 0.581 49 I N 3.579 124.211 120.570 0.103 0.000 2.396 49 I HA 0.075 4.245 4.170 0.001 0.000 0.289 49 I C -2.071 174.071 176.117 0.040 0.000 1.056 49 I CA -2.067 59.266 61.300 0.055 0.000 1.365 49 I CB 1.172 39.190 38.000 0.030 0.000 1.407 49 I HN -0.145 nan 8.210 nan 0.000 0.509 50 P HA 0.116 nan 4.420 nan 0.000 0.252 50 P C -0.653 176.655 177.300 0.013 0.000 1.727 50 P CA -0.069 63.042 63.100 0.019 0.000 1.134 50 P CB -0.240 31.467 31.700 0.012 0.000 1.876 51 T N -1.768 112.794 114.554 0.014 0.000 2.896 51 T HA 0.649 4.999 4.350 0.001 0.000 0.297 51 T C 0.164 174.869 174.700 0.009 0.000 1.108 51 T CA -1.093 61.013 62.100 0.009 0.000 1.004 51 T CB 1.758 70.630 68.868 0.007 0.000 1.159 51 T HN 0.040 nan 8.240 nan 0.000 0.499 52 A N 1.394 124.218 122.820 0.006 0.000 3.074 52 A HA 0.573 4.893 4.320 0.001 0.000 0.251 52 A C -0.062 177.526 177.584 0.006 0.000 1.695 52 A CA -0.446 51.594 52.037 0.006 0.000 1.343 52 A CB -1.135 17.867 19.000 0.003 0.000 1.078 52 A HN 0.769 nan 8.150 nan 0.000 0.644 53 V N 1.923 121.842 119.914 0.008 0.000 2.462 53 V HA 0.182 4.303 4.120 0.001 0.000 0.288 53 V C -0.634 175.467 176.094 0.012 0.000 1.020 53 V CA -1.084 61.222 62.300 0.009 0.000 0.857 53 V CB 1.505 33.332 31.823 0.007 0.000 1.013 53 V HN 0.650 nan 8.190 nan 0.000 0.431 54 K N 3.909 124.318 120.400 0.015 0.000 2.380 54 K HA 0.591 4.912 4.320 0.001 0.000 0.267 54 K C -0.421 176.190 176.600 0.020 0.000 0.990 54 K CA 0.191 56.488 56.287 0.017 0.000 0.946 54 K CB 0.856 33.369 32.500 0.022 0.000 0.937 54 K HN 0.688 nan 8.250 nan 0.000 0.491 55 I N -0.288 120.290 120.570 0.013 0.000 2.722 55 I HA 0.322 4.493 4.170 0.001 0.000 0.292 55 I C -1.704 174.403 176.117 -0.016 0.000 1.267 55 I CA -0.574 60.732 61.300 0.011 0.000 1.036 55 I CB 1.479 39.479 38.000 0.000 0.000 1.281 55 I HN 0.497 nan 8.210 nan 0.000 0.423 56 K N 4.456 124.850 120.400 -0.010 0.000 2.508 56 K HA 0.732 5.052 4.320 0.001 0.000 0.260 56 K C -0.946 175.564 176.600 -0.151 0.000 0.949 56 K CA -0.931 55.273 56.287 -0.139 0.000 0.834 56 K CB 2.358 34.745 32.500 -0.188 0.000 1.365 56 K HN 0.696 nan 8.250 nan 0.000 0.437 57 G N 1.152 109.735 108.800 -0.361 0.000 2.481 57 G HA2 0.819 4.779 3.960 0.001 0.000 0.315 57 G HA3 0.819 4.779 3.960 0.001 0.000 0.315 57 G C -1.414 173.222 174.900 -0.440 0.000 1.231 57 G CA -0.450 44.532 45.100 -0.197 0.000 0.968 57 G HN 0.314 nan 8.290 nan 0.000 0.482 58 F N -0.474 119.513 119.950 0.060 0.000 2.645 58 F HA 0.756 5.284 4.527 0.001 0.000 0.310 58 F C 0.352 176.190 175.800 0.064 0.000 1.102 58 F CA -0.747 57.310 58.000 0.094 0.000 0.952 58 F CB 2.317 41.420 39.000 0.172 0.000 1.326 58 F HN 0.525 nan 8.300 nan 0.000 0.456 59 S N -0.636 115.218 115.700 0.258 0.000 2.900 59 S HA 0.919 5.390 4.470 0.001 0.000 0.320 59 S C -0.284 174.436 174.600 0.200 0.000 1.130 59 S CA -0.102 58.154 58.200 0.094 0.000 0.863 59 S CB 1.806 65.019 63.200 0.021 0.000 1.295 59 S HN 1.522 nan 8.310 nan 0.000 0.596 60 G N 1.206 110.081 108.800 0.124 0.000 2.655 60 G HA2 -0.116 3.844 3.960 0.001 0.000 0.680 60 G HA3 -0.116 3.844 3.960 0.001 0.000 0.680 60 G C 0.018 175.042 174.900 0.206 0.000 1.302 60 G CA 0.262 45.450 45.100 0.147 0.000 0.872 60 G HN 0.795 nan 8.290 nan 0.000 0.540 61 E N -0.770 119.519 120.200 0.148 0.000 2.442 61 E HA 0.158 4.508 4.350 0.001 0.000 0.195 61 E C 0.288 176.955 176.600 0.113 0.000 1.030 61 E CA 0.608 57.092 56.400 0.140 0.000 0.869 61 E CB 0.460 30.205 29.700 0.075 0.000 0.857 61 E HN 0.388 nan 8.360 nan 0.000 0.505 62 D N 0.517 120.965 120.400 0.081 0.000 2.303 62 D HA 0.308 4.948 4.640 0.001 0.000 0.236 62 D C -0.324 175.854 176.300 -0.203 0.000 1.068 62 D CA -0.704 53.265 54.000 -0.052 0.000 0.830 62 D CB 1.755 42.534 40.800 -0.036 0.000 1.109 62 D HN 0.066 nan 8.370 nan 0.000 0.496 63 A N 3.040 125.542 122.820 -0.530 0.000 2.423 63 A HA 0.128 4.448 4.320 0.001 0.000 0.246 63 A C 1.722 178.986 177.584 -0.534 0.000 1.278 63 A CA 0.018 51.492 52.037 -0.938 0.000 0.903 63 A CB -0.163 17.850 19.000 -1.645 0.000 0.997 63 A HN 0.607 nan 8.150 nan 0.000 0.510 64 T N 1.918 116.266 114.554 -0.343 0.000 2.624 64 T HA -0.143 4.207 4.350 0.001 0.000 0.268 64 T C -0.242 174.269 174.700 -0.315 0.000 1.041 64 T CA 2.239 64.185 62.100 -0.257 0.000 1.159 64 T CB -1.255 67.515 68.868 -0.164 0.000 0.863 64 T HN 0.377 nan 8.240 nan 0.000 0.434 65 P HA -0.114 nan 4.420 nan 0.000 0.216 65 P C 1.438 178.277 177.300 -0.768 0.000 1.154 65 P CA 1.564 64.320 63.100 -0.574 0.000 0.865 65 P CB -0.209 31.032 31.700 -0.765 0.000 0.789 66 A N -1.354 120.948 122.820 -0.863 0.000 1.968 66 A HA -0.069 4.251 4.320 0.001 0.000 0.217 66 A C 2.077 179.526 177.584 -0.225 0.000 1.169 66 A CA 1.132 52.870 52.037 -0.498 0.000 0.638 66 A CB -1.352 17.490 19.000 -0.263 0.000 0.812 66 A HN 0.140 nan 8.150 nan 0.000 0.446 67 L N -0.302 120.778 121.223 -0.239 0.000 2.270 67 L HA 0.038 4.379 4.340 0.001 0.000 0.210 67 L C 0.375 177.185 176.870 -0.101 0.000 1.104 67 L CA -0.064 54.691 54.840 -0.142 0.000 0.804 67 L CB -0.405 41.564 42.059 -0.150 0.000 0.937 67 L HN 0.324 nan 8.230 nan 0.000 0.450 68 E N 1.180 121.310 120.200 -0.117 0.000 2.558 68 E HA 0.021 4.372 4.350 0.001 0.000 0.255 68 E C 1.119 177.695 176.600 -0.039 0.000 0.968 68 E CA 0.640 56.997 56.400 -0.072 0.000 0.939 68 E CB 0.220 29.877 29.700 -0.071 0.000 0.921 68 E HN 0.377 nan 8.360 nan 0.000 0.477 69 G N 2.543 111.328 108.800 -0.026 0.000 2.175 69 G HA2 -0.367 3.593 3.960 0.001 0.000 0.265 69 G HA3 -0.367 3.593 3.960 0.001 0.000 0.265 69 G C 0.427 175.323 174.900 -0.008 0.000 0.979 69 G CA 0.208 45.301 45.100 -0.012 0.000 0.663 69 G HN 0.797 nan 8.290 nan 0.000 0.533 70 A N -0.162 122.650 122.820 -0.013 0.000 2.477 70 A HA 0.539 4.859 4.320 0.001 0.000 0.246 70 A C 1.119 178.702 177.584 -0.002 0.000 1.078 70 A CA 0.756 52.789 52.037 -0.006 0.000 0.770 70 A CB 0.353 19.347 19.000 -0.011 0.000 1.011 70 A HN 0.244 nan 8.150 nan 0.000 0.494 71 D N 0.619 121.018 120.400 -0.002 0.000 2.338 71 D HA 0.142 4.782 4.640 0.001 0.000 0.208 71 D C -0.172 176.125 176.300 -0.004 0.000 0.997 71 D CA 1.024 55.022 54.000 -0.003 0.000 0.880 71 D CB 0.563 41.357 40.800 -0.011 0.000 0.980 71 D HN 0.258 nan 8.370 nan 0.000 0.509 72 V N 1.532 121.442 119.914 -0.006 0.000 2.638 72 V HA 0.346 4.467 4.120 0.001 0.000 0.306 72 V C -0.343 175.760 176.094 0.015 0.000 1.052 72 V CA -0.806 61.489 62.300 -0.008 0.000 0.885 72 V CB 2.866 34.664 31.823 -0.041 0.000 0.999 72 V HN -0.266 nan 8.190 nan 0.000 0.424 73 V N 6.109 126.044 119.914 0.036 0.000 2.407 73 V HA 0.508 4.629 4.120 0.001 0.000 0.291 73 V C -0.459 175.677 176.094 0.069 0.000 1.018 73 V CA -0.399 61.930 62.300 0.047 0.000 0.842 73 V CB 1.723 33.573 31.823 0.045 0.000 0.996 73 V HN 0.667 nan 8.190 nan 0.000 0.426 74 L N 6.119 127.382 121.223 0.067 0.000 2.296 74 L HA 0.616 4.957 4.340 0.001 0.000 0.286 74 L C -0.547 176.363 176.870 0.066 0.000 1.023 74 L CA -0.389 54.498 54.840 0.078 0.000 0.812 74 L CB 1.806 43.911 42.059 0.077 0.000 1.223 74 L HN 0.470 nan 8.230 nan 0.000 0.421 75 I N 2.776 123.381 120.570 0.058 0.000 2.354 75 I HA 0.154 4.324 4.170 0.001 0.000 0.286 75 I C 0.557 176.689 176.117 0.025 0.000 1.007 75 I CA 0.083 61.411 61.300 0.047 0.000 1.167 75 I CB 1.618 39.644 38.000 0.043 0.000 1.320 75 I HN 0.700 nan 8.210 nan 0.000 0.458 76 S N 3.788 119.503 115.700 0.025 0.000 2.749 76 S HA 0.435 4.906 4.470 0.001 0.000 0.246 76 S C 0.529 175.131 174.600 0.004 0.000 1.023 76 S CA -0.530 57.675 58.200 0.007 0.000 1.012 76 S CB 0.456 63.660 63.200 0.007 0.000 0.942 76 S HN 0.565 nan 8.310 nan 0.000 0.531 77 A N 0.833 123.661 122.820 0.013 0.000 2.327 77 A HA 0.839 5.159 4.320 0.001 0.000 0.255 77 A C 1.119 178.696 177.584 -0.012 0.000 1.099 77 A CA 0.315 52.356 52.037 0.006 0.000 0.801 77 A CB -0.391 18.628 19.000 0.031 0.000 1.062 77 A HN 1.652 nan 8.150 nan 0.000 0.496 78 G N -2.002 106.787 108.800 -0.018 0.000 2.225 78 G HA2 0.392 4.352 3.960 0.001 0.000 0.203 78 G HA3 0.392 4.352 3.960 0.001 0.000 0.203 78 G C -1.077 173.806 174.900 -0.028 0.000 1.335 78 G CA -0.098 44.983 45.100 -0.031 0.000 1.183 78 G HN 1.733 nan 8.290 nan 0.000 0.488 79 V N 0.339 120.235 119.914 -0.030 0.000 2.851 79 V HA 0.701 4.822 4.120 0.001 0.000 0.307 79 V C 0.905 176.988 176.094 -0.018 0.000 1.129 79 V CA 0.430 62.716 62.300 -0.023 0.000 0.932 79 V CB 1.225 33.035 31.823 -0.022 0.000 1.024 79 V HN 2.046 nan 8.190 nan 0.000 0.426 80 A N 4.220 127.032 122.820 -0.013 0.000 1.942 80 A HA 0.532 4.852 4.320 0.001 0.000 0.209 80 A C 0.737 178.316 177.584 -0.008 0.000 1.214 80 A CA 0.732 52.763 52.037 -0.010 0.000 0.686 80 A CB 0.287 19.281 19.000 -0.009 0.000 0.871 80 A HN 0.873 nan 8.150 nan 0.000 0.460 81 R N -0.905 119.591 120.500 -0.007 0.000 2.858 81 R HA 0.446 4.786 4.340 0.001 0.000 0.252 81 R C -2.196 174.101 176.300 -0.005 0.000 1.063 81 R CA -0.395 55.702 56.100 -0.005 0.000 0.955 81 R CB -0.034 30.264 30.300 -0.005 0.000 1.259 81 R HN 0.134 nan 8.270 nan 0.000 0.477 82 K N 1.882 122.280 120.400 -0.003 0.000 2.527 82 K HA 0.481 4.801 4.320 0.001 0.000 0.260 82 K C -2.677 173.922 176.600 -0.000 0.000 0.937 82 K CA -1.962 54.323 56.287 -0.002 0.000 0.826 82 K CB 3.300 35.798 32.500 -0.002 0.000 1.359 82 K HN 0.482 nan 8.250 nan 0.000 0.434 83 P HA 0.004 nan 4.420 nan 0.000 0.265 83 P C 0.407 177.709 177.300 0.002 0.000 1.222 83 P CA 0.742 63.843 63.100 0.001 0.000 0.767 83 P CB 0.725 32.425 31.700 -0.000 0.000 0.801 84 G N 2.729 111.531 108.800 0.003 0.000 2.278 84 G HA2 -0.176 3.785 3.960 0.001 0.000 0.210 84 G HA3 -0.176 3.785 3.960 0.001 0.000 0.210 84 G C 0.106 175.010 174.900 0.008 0.000 1.000 84 G CA 0.108 45.211 45.100 0.005 0.000 0.635 84 G HN 0.698 nan 8.290 nan 0.000 0.495 85 M N 1.915 121.520 119.600 0.008 0.000 2.423 85 M HA 0.663 5.144 4.480 0.001 0.000 0.335 85 M C -0.916 175.392 176.300 0.012 0.000 1.177 85 M CA -0.369 54.938 55.300 0.013 0.000 1.038 85 M CB 1.531 34.139 32.600 0.014 0.000 1.641 85 M HN 0.293 nan 8.290 nan 0.000 0.455 86 D N 2.987 123.397 120.400 0.017 0.000 2.414 86 D HA 0.406 5.046 4.640 0.001 0.000 0.241 86 D C 0.311 176.624 176.300 0.021 0.000 1.008 86 D CA -0.546 53.462 54.000 0.014 0.000 1.001 86 D CB 1.505 42.311 40.800 0.010 0.000 1.277 86 D HN 0.824 nan 8.370 nan 0.000 0.538 87 R N -0.046 120.462 120.500 0.013 0.000 2.327 87 R HA -0.331 4.009 4.340 0.001 0.000 0.239 87 R C 2.273 178.598 176.300 0.041 0.000 1.085 87 R CA 3.299 59.408 56.100 0.015 0.000 0.890 87 R CB -1.364 28.933 30.300 -0.006 0.000 0.983 87 R HN 0.736 nan 8.270 nan 0.000 0.419 88 S N 0.561 116.283 115.700 0.036 0.000 2.359 88 S HA -0.189 4.281 4.470 0.001 0.000 0.224 88 S C 1.530 176.208 174.600 0.130 0.000 1.035 88 S CA 1.625 59.867 58.200 0.070 0.000 1.018 88 S CB -0.384 62.844 63.200 0.046 0.000 0.876 88 S HN 0.261 nan 8.310 nan 0.000 0.448 89 D N 1.969 122.418 120.400 0.081 0.000 2.092 89 D HA -0.070 4.570 4.640 0.001 0.000 0.193 89 D C 1.999 178.336 176.300 0.060 0.000 0.994 89 D CA 1.279 55.319 54.000 0.067 0.000 0.828 89 D CB -0.498 40.326 40.800 0.040 0.000 0.963 89 D HN 0.311 nan 8.370 nan 0.000 0.450 90 L N 0.209 121.465 121.223 0.055 0.000 2.013 90 L HA -0.182 4.158 4.340 0.001 0.000 0.212 90 L C 2.384 179.269 176.870 0.025 0.000 1.073 90 L CA 1.291 56.149 54.840 0.032 0.000 0.753 90 L CB -0.832 41.247 42.059 0.034 0.000 0.890 90 L HN 0.026 nan 8.230 nan 0.000 0.432 91 F N 0.589 120.500 119.950 -0.065 0.000 2.102 91 F HA -0.246 4.281 4.527 0.001 0.000 0.298 91 F C 2.462 178.181 175.800 -0.136 0.000 1.105 91 F CA 1.668 59.604 58.000 -0.107 0.000 1.239 91 F CB -0.415 38.529 39.000 -0.095 0.000 0.991 91 F HN 0.153 nan 8.300 nan 0.000 0.474 92 N N 0.674 119.391 118.700 0.028 0.000 2.094 92 N HA -0.192 4.549 4.740 0.001 0.000 0.191 92 N C 2.008 177.431 175.510 -0.146 0.000 1.023 92 N CA 1.990 55.020 53.050 -0.033 0.000 0.857 92 N CB -0.722 37.837 38.487 0.121 0.000 1.013 92 N HN 0.307 nan 8.380 nan 0.000 0.426 93 V N 1.743 121.592 119.914 -0.108 0.000 2.346 93 V HA -0.094 4.027 4.120 0.001 0.000 0.244 93 V C 1.823 177.822 176.094 -0.159 0.000 1.037 93 V CA 1.209 63.454 62.300 -0.092 0.000 1.029 93 V CB -0.466 31.330 31.823 -0.044 0.000 0.663 93 V HN 0.223 nan 8.190 nan 0.000 0.454 94 N N 0.772 119.344 118.700 -0.214 0.000 2.244 94 N HA -0.083 4.657 4.740 0.001 0.000 0.183 94 N C 1.839 177.138 175.510 -0.350 0.000 1.016 94 N CA 1.524 54.437 53.050 -0.228 0.000 0.866 94 N CB -0.496 37.879 38.487 -0.187 0.000 0.980 94 N HN 0.477 nan 8.380 nan 0.000 0.430 95 A N 0.480 122.906 122.820 -0.657 0.000 1.902 95 A HA -0.007 4.313 4.320 0.001 0.000 0.217 95 A C 2.376 179.691 177.584 -0.448 0.000 1.181 95 A CA 1.899 53.393 52.037 -0.906 0.000 0.623 95 A CB -1.204 16.572 19.000 -2.041 0.000 0.818 95 A HN 0.344 nan 8.150 nan 0.000 0.443 96 G N -0.044 108.620 108.800 -0.227 0.000 2.418 96 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 96 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 96 G C 1.529 176.430 174.900 0.002 0.000 1.158 96 G CA 1.127 46.255 45.100 0.045 0.000 0.771 96 G HN 0.472 nan 8.290 nan 0.000 0.545 97 I N 0.344 120.885 120.570 -0.049 0.000 2.226 97 I HA -0.162 4.008 4.170 0.001 0.000 0.245 97 I C 2.774 178.880 176.117 -0.019 0.000 1.100 97 I CA 0.545 61.831 61.300 -0.022 0.000 1.374 97 I CB -0.203 37.777 38.000 -0.033 0.000 1.057 97 I HN 0.031 nan 8.210 nan 0.000 0.413 98 V N 0.991 120.868 119.914 -0.061 0.000 2.343 98 V HA -0.307 3.813 4.120 0.001 0.000 0.247 98 V C 2.519 178.606 176.094 -0.011 0.000 1.051 98 V CA 1.972 64.244 62.300 -0.046 0.000 1.036 98 V CB -0.749 31.019 31.823 -0.092 0.000 0.654 98 V HN 0.439 nan 8.190 nan 0.000 0.451 99 K N 0.654 121.058 120.400 0.007 0.000 2.032 99 K HA -0.287 4.033 4.320 0.001 0.000 0.209 99 K C 2.191 178.814 176.600 0.039 0.000 1.048 99 K CA 2.119 58.441 56.287 0.058 0.000 0.927 99 K CB -0.380 32.212 32.500 0.152 0.000 0.712 99 K HN 0.506 nan 8.250 nan 0.000 0.441 100 N N 1.058 119.778 118.700 0.034 0.000 2.058 100 N HA -0.164 4.576 4.740 0.001 0.000 0.191 100 N C 2.005 177.522 175.510 0.012 0.000 1.037 100 N CA 1.540 54.604 53.050 0.024 0.000 0.848 100 N CB -0.170 38.335 38.487 0.031 0.000 1.021 100 N HN 0.246 nan 8.380 nan 0.000 0.422 101 L N 0.618 121.851 121.223 0.017 0.000 2.046 101 L HA -0.113 4.228 4.340 0.001 0.000 0.208 101 L C 2.563 179.433 176.870 0.000 0.000 1.077 101 L CA 0.800 55.645 54.840 0.007 0.000 0.747 101 L CB -0.535 41.546 42.059 0.035 0.000 0.896 101 L HN -0.012 nan 8.230 nan 0.000 0.432 102 V N -0.228 119.694 119.914 0.013 0.000 2.490 102 V HA -0.296 3.824 4.120 0.001 0.000 0.250 102 V C 2.464 178.567 176.094 0.015 0.000 1.061 102 V CA 1.826 64.139 62.300 0.022 0.000 1.064 102 V CB -0.538 31.302 31.823 0.029 0.000 0.670 102 V HN 0.462 nan 8.190 nan 0.000 0.461 103 Q N 0.587 120.392 119.800 0.009 0.000 2.030 103 Q HA -0.251 4.090 4.340 0.001 0.000 0.204 103 Q C 2.247 178.240 176.000 -0.011 0.000 0.986 103 Q CA 2.100 57.906 55.803 0.004 0.000 0.843 103 Q CB -0.419 28.322 28.738 0.004 0.000 0.904 103 Q HN 0.674 nan 8.270 nan 0.000 0.420 104 Q N -0.796 118.987 119.800 -0.030 0.000 2.181 104 Q HA -0.125 4.215 4.340 0.001 0.000 0.205 104 Q C 2.146 178.111 176.000 -0.057 0.000 0.980 104 Q CA 1.590 57.357 55.803 -0.059 0.000 0.862 104 Q CB -0.015 28.659 28.738 -0.105 0.000 0.905 104 Q HN 0.299 nan 8.270 nan 0.000 0.429 105 V N 0.933 120.824 119.914 -0.038 0.000 2.358 105 V HA -0.266 3.854 4.120 0.001 0.000 0.246 105 V C 2.332 178.424 176.094 -0.003 0.000 1.047 105 V CA 1.736 64.023 62.300 -0.022 0.000 1.035 105 V CB -0.990 30.836 31.823 0.005 0.000 0.658 105 V HN 0.379 nan 8.190 nan 0.000 0.452 106 A N -0.069 122.758 122.820 0.011 0.000 1.917 106 A HA -0.318 4.002 4.320 0.001 0.000 0.219 106 A C 2.335 179.924 177.584 0.009 0.000 1.182 106 A CA 2.493 54.544 52.037 0.023 0.000 0.633 106 A CB -0.492 18.526 19.000 0.029 0.000 0.819 106 A HN 0.539 nan 8.150 nan 0.000 0.448 107 K N -1.570 118.827 120.400 -0.006 0.000 2.228 107 K HA -0.047 4.274 4.320 0.001 0.000 0.202 107 K C 1.712 178.299 176.600 -0.021 0.000 1.051 107 K CA 1.560 57.840 56.287 -0.013 0.000 0.960 107 K CB -0.040 32.449 32.500 -0.019 0.000 0.743 107 K HN 0.480 nan 8.250 nan 0.000 0.458 108 T N -0.534 114.000 114.554 -0.033 0.000 2.925 108 T HA -0.005 4.345 4.350 0.001 0.000 0.245 108 T C 0.931 175.613 174.700 -0.030 0.000 1.025 108 T CA 0.806 62.880 62.100 -0.043 0.000 1.149 108 T CB 0.161 68.985 68.868 -0.075 0.000 0.866 108 T HN 0.477 nan 8.240 nan 0.000 0.437 109 C N 1.835 121.122 119.300 -0.021 0.000 3.290 109 C HA 0.473 4.934 4.460 0.001 0.000 0.206 109 C C -1.568 173.429 174.990 0.011 0.000 1.639 109 C CA -1.984 57.029 59.018 -0.008 0.000 1.408 109 C CB -0.059 27.673 27.740 -0.014 0.000 2.197 109 C HN 0.250 nan 8.230 nan 0.000 0.508 110 P HA -0.156 nan 4.420 nan 0.000 0.224 110 P C 0.964 178.287 177.300 0.038 0.000 1.142 110 P CA 1.538 64.658 63.100 0.033 0.000 0.778 110 P CB 0.177 31.894 31.700 0.029 0.000 0.764 111 K N -0.920 119.497 120.400 0.028 0.000 2.358 111 K HA 0.285 4.605 4.320 0.001 0.000 0.197 111 K C 0.990 177.613 176.600 0.038 0.000 1.025 111 K CA -0.270 56.035 56.287 0.029 0.000 1.104 111 K CB 0.438 32.949 32.500 0.018 0.000 0.855 111 K HN 0.059 nan 8.250 nan 0.000 0.531 112 A N 0.922 123.767 122.820 0.042 0.000 2.371 112 A HA 0.188 4.509 4.320 0.001 0.000 0.257 112 A C 0.030 177.665 177.584 0.085 0.000 1.089 112 A CA -0.499 51.566 52.037 0.047 0.000 0.794 112 A CB 0.285 19.306 19.000 0.035 0.000 1.029 112 A HN 0.290 nan 8.150 nan 0.000 0.488 113 C N 1.797 121.148 119.300 0.084 0.000 2.585 113 C HA 0.401 4.861 4.460 0.001 0.000 0.406 113 C C 0.370 175.452 174.990 0.153 0.000 1.312 113 C CA -0.002 59.105 59.018 0.149 0.000 1.924 113 C CB -1.474 26.290 27.740 0.040 0.000 2.578 113 C HN 0.566 nan 8.230 nan 0.000 0.580 114 I N 3.316 124.048 120.570 0.271 0.000 2.382 114 I HA 0.420 4.590 4.170 0.001 0.000 0.286 114 I C 0.734 177.038 176.117 0.312 0.000 1.002 114 I CA 0.168 61.608 61.300 0.233 0.000 1.135 114 I CB 1.116 39.236 38.000 0.201 0.000 1.288 114 I HN 0.806 nan 8.210 nan 0.000 0.448 115 G N 7.611 116.550 108.800 0.231 0.000 2.347 115 G HA2 0.657 4.618 3.960 0.001 0.000 0.314 115 G HA3 0.657 4.618 3.960 0.001 0.000 0.314 115 G C -0.511 174.456 174.900 0.112 0.000 1.126 115 G CA -0.394 44.847 45.100 0.236 0.000 0.929 115 G HN 0.501 nan 8.290 nan 0.000 0.441 116 I N 3.105 123.716 120.570 0.068 0.000 2.321 116 I HA 0.281 4.451 4.170 0.001 0.000 0.291 116 I C 0.513 176.597 176.117 -0.054 0.000 0.998 116 I CA -0.478 60.832 61.300 0.017 0.000 1.227 116 I CB 1.934 39.949 38.000 0.024 0.000 1.368 116 I HN 0.461 nan 8.210 nan 0.000 0.466 117 I N 2.977 123.517 120.570 -0.050 0.000 3.790 117 I HA 0.011 4.181 4.170 0.001 0.000 0.305 117 I C 0.809 176.893 176.117 -0.055 0.000 1.253 117 I CA 0.380 61.633 61.300 -0.078 0.000 1.355 117 I CB 0.303 38.271 38.000 -0.053 0.000 1.137 117 I HN 0.506 nan 8.210 nan 0.000 0.435 118 T N 3.319 117.850 114.554 -0.038 0.000 2.866 118 T HA -0.013 4.337 4.350 0.001 0.000 0.293 118 T C 0.272 174.948 174.700 -0.039 0.000 1.005 118 T CA 0.273 62.351 62.100 -0.037 0.000 1.162 118 T CB -0.074 68.768 68.868 -0.044 0.000 0.968 118 T HN 0.116 nan 8.240 nan 0.000 0.530 119 N N 3.883 122.568 118.700 -0.024 0.000 2.495 119 N HA 0.334 5.074 4.740 0.001 0.000 0.280 119 N C -2.358 173.141 175.510 -0.018 0.000 1.168 119 N CA -1.750 51.294 53.050 -0.009 0.000 0.978 119 N CB 1.068 39.560 38.487 0.010 0.000 1.191 119 N HN 0.363 nan 8.380 nan 0.000 0.497 120 P HA 0.101 nan 4.420 nan 0.000 0.287 120 P C 0.795 178.084 177.300 -0.018 0.000 1.281 120 P CA -0.255 62.853 63.100 0.013 0.000 0.781 120 P CB 1.183 32.909 31.700 0.043 0.000 0.903 121 V N 3.427 123.318 119.914 -0.038 0.000 2.332 121 V HA -0.266 3.854 4.120 0.001 0.000 0.248 121 V C 2.256 178.234 176.094 -0.193 0.000 1.055 121 V CA 1.960 64.190 62.300 -0.116 0.000 1.038 121 V CB -1.216 30.501 31.823 -0.176 0.000 0.651 121 V HN 0.523 nan 8.190 nan 0.000 0.450 122 N N 0.282 118.822 118.700 -0.267 0.000 2.091 122 N HA -0.166 4.574 4.740 0.001 0.000 0.193 122 N C 1.836 177.372 175.510 0.043 0.000 1.021 122 N CA 2.212 55.129 53.050 -0.223 0.000 0.862 122 N CB -0.609 37.810 38.487 -0.112 0.000 1.018 122 N HN 0.510 nan 8.380 nan 0.000 0.429 123 T N -0.633 113.934 114.554 0.020 0.000 3.009 123 T HA -0.018 4.333 4.350 0.001 0.000 0.258 123 T C 2.000 176.699 174.700 -0.002 0.000 1.063 123 T CA 1.361 63.498 62.100 0.061 0.000 1.139 123 T CB -0.270 68.706 68.868 0.179 0.000 0.890 123 T HN 0.505 nan 8.240 nan 0.000 0.471 124 T N 1.384 115.915 114.554 -0.039 0.000 2.904 124 T HA -0.052 4.298 4.350 0.001 0.000 0.267 124 T C 2.182 176.825 174.700 -0.094 0.000 1.059 124 T CA 1.119 63.167 62.100 -0.087 0.000 1.137 124 T CB -0.840 67.974 68.868 -0.090 0.000 0.879 124 T HN 0.346 nan 8.240 nan 0.000 0.467 125 V N 0.182 120.035 119.914 -0.101 0.000 2.871 125 V HA 0.320 4.440 4.120 0.001 0.000 0.256 125 V C 2.752 178.614 176.094 -0.387 0.000 1.082 125 V CA 0.938 63.140 62.300 -0.163 0.000 1.105 125 V CB -1.420 30.348 31.823 -0.092 0.000 0.713 125 V HN 0.532 nan 8.190 nan 0.000 0.473 126 A N 1.126 123.670 122.820 -0.460 0.000 1.873 126 A HA -0.012 4.308 4.320 0.001 0.000 0.215 126 A C 2.174 179.685 177.584 -0.121 0.000 1.186 126 A CA 2.032 53.820 52.037 -0.414 0.000 0.616 126 A CB -0.644 18.240 19.000 -0.193 0.000 0.823 126 A HN 0.564 nan 8.150 nan 0.000 0.442 127 I N -0.050 120.481 120.570 -0.065 0.000 2.163 127 I HA -0.332 3.838 4.170 0.001 0.000 0.243 127 I C 3.010 179.117 176.117 -0.017 0.000 1.085 127 I CA 1.230 62.533 61.300 0.006 0.000 1.347 127 I CB -0.499 37.488 38.000 -0.022 0.000 1.044 127 I HN 0.371 nan 8.210 nan 0.000 0.408 128 A N 0.856 123.648 122.820 -0.046 0.000 1.883 128 A HA -0.222 4.098 4.320 0.001 0.000 0.217 128 A C 2.566 180.121 177.584 -0.049 0.000 1.186 128 A CA 2.166 54.190 52.037 -0.021 0.000 0.624 128 A CB -0.934 18.067 19.000 0.002 0.000 0.822 128 A HN 0.464 nan 8.150 nan 0.000 0.444 129 A N -0.548 122.207 122.820 -0.108 0.000 1.865 129 A HA -0.173 4.147 4.320 0.001 0.000 0.217 129 A C 1.956 179.309 177.584 -0.385 0.000 1.191 129 A CA 1.799 53.639 52.037 -0.330 0.000 0.623 129 A CB -0.509 18.436 19.000 -0.092 0.000 0.826 129 A HN 0.453 nan 8.150 nan 0.000 0.444 130 E N -0.141 119.963 120.200 -0.160 0.000 2.110 130 E HA -0.119 4.231 4.350 0.001 0.000 0.193 130 E C 2.190 178.748 176.600 -0.070 0.000 0.988 130 E CA 1.296 57.638 56.400 -0.097 0.000 0.804 130 E CB -0.646 29.050 29.700 -0.007 0.000 0.745 130 E HN 0.387 nan 8.360 nan 0.000 0.458 131 V N 1.427 121.317 119.914 -0.041 0.000 2.427 131 V HA -0.216 3.904 4.120 0.001 0.000 0.248 131 V C 2.445 178.535 176.094 -0.007 0.000 1.051 131 V CA 1.206 63.501 62.300 -0.009 0.000 1.048 131 V CB -0.461 31.369 31.823 0.013 0.000 0.666 131 V HN 0.203 nan 8.190 nan 0.000 0.456 132 L N -0.715 120.497 121.223 -0.020 0.000 2.093 132 L HA -0.138 4.202 4.340 0.001 0.000 0.208 132 L C 2.544 179.455 176.870 0.068 0.000 1.085 132 L CA 1.472 56.344 54.840 0.055 0.000 0.755 132 L CB -0.611 41.549 42.059 0.167 0.000 0.904 132 L HN 0.271 nan 8.230 nan 0.000 0.435 133 K N 0.527 120.916 120.400 -0.019 0.000 2.025 133 K HA -0.202 4.118 4.320 0.001 0.000 0.207 133 K C 2.095 178.713 176.600 0.030 0.000 1.049 133 K CA 1.154 57.459 56.287 0.029 0.000 0.933 133 K CB -0.098 32.379 32.500 -0.039 0.000 0.714 133 K HN 0.096 nan 8.250 nan 0.000 0.438 134 K N 0.491 120.896 120.400 0.007 0.000 2.442 134 K HA -0.094 4.227 4.320 0.001 0.000 0.198 134 K C 1.420 178.031 176.600 0.018 0.000 1.044 134 K CA 0.940 57.233 56.287 0.010 0.000 0.948 134 K CB 0.113 32.613 32.500 0.001 0.000 0.762 134 K HN 0.141 nan 8.250 nan 0.000 0.472 135 A N -0.493 122.345 122.820 0.029 0.000 2.288 135 A HA 0.285 4.605 4.320 0.001 0.000 0.216 135 A C 1.180 178.788 177.584 0.040 0.000 1.199 135 A CA 0.507 52.562 52.037 0.031 0.000 0.891 135 A CB 0.205 19.224 19.000 0.033 0.000 0.923 135 A HN 0.374 nan 8.150 nan 0.000 0.500 136 G N -0.655 108.178 108.800 0.055 0.000 2.160 136 G HA2 -0.164 3.797 3.960 0.001 0.000 0.244 136 G HA3 -0.164 3.797 3.960 0.001 0.000 0.244 136 G C 0.692 175.633 174.900 0.067 0.000 1.022 136 G CA 0.795 45.930 45.100 0.058 0.000 0.741 136 G HN 1.681 nan 8.290 nan 0.000 0.508 137 V N -3.800 116.170 119.914 0.094 0.000 3.330 137 V HA 0.530 4.651 4.120 0.001 0.000 0.309 137 V C 0.783 176.960 176.094 0.138 0.000 1.481 137 V CA -0.311 62.042 62.300 0.090 0.000 1.068 137 V CB -0.346 31.519 31.823 0.070 0.000 0.935 137 V HN 0.697 nan 8.190 nan 0.000 0.453 138 Y N 2.774 123.089 120.300 0.026 0.000 2.620 138 Y HA 0.439 4.989 4.550 0.001 0.000 0.330 138 Y C -0.080 175.834 175.900 0.023 0.000 1.186 138 Y CA -0.030 58.089 58.100 0.032 0.000 1.467 138 Y CB 0.637 39.118 38.460 0.036 0.000 1.262 138 Y HN 0.437 nan 8.280 nan 0.000 0.550 139 D N 6.065 126.169 120.400 -0.493 0.000 2.330 139 D HA 0.103 4.743 4.640 0.001 0.000 0.249 139 D C 0.403 176.315 176.300 -0.646 0.000 1.306 139 D CA -0.501 53.211 54.000 -0.481 0.000 0.956 139 D CB 0.683 41.380 40.800 -0.171 0.000 1.261 139 D HN 0.762 nan 8.370 nan 0.000 0.544 140 K N 1.849 121.676 120.400 -0.956 0.000 2.444 140 K HA -0.142 4.178 4.320 0.001 0.000 0.200 140 K C 0.586 176.996 176.600 -0.316 0.000 1.045 140 K CA 0.941 56.889 56.287 -0.565 0.000 0.934 140 K CB 0.070 32.355 32.500 -0.358 0.000 0.756 140 K HN 0.101 nan 8.250 nan 0.000 0.477 141 N N 1.021 119.566 118.700 -0.257 0.000 2.463 141 N HA -0.011 4.729 4.740 0.001 0.000 0.181 141 N C 0.352 175.795 175.510 -0.112 0.000 1.078 141 N CA 0.747 53.690 53.050 -0.177 0.000 0.902 141 N CB 0.374 38.817 38.487 -0.073 0.000 0.970 141 N HN 0.379 nan 8.380 nan 0.000 0.451 142 K N 0.333 120.706 120.400 -0.044 0.000 2.537 142 K HA 0.207 4.527 4.320 0.001 0.000 0.206 142 K C -0.652 176.132 176.600 0.307 0.000 1.041 142 K CA -0.226 56.219 56.287 0.262 0.000 1.090 142 K CB 0.795 33.402 32.500 0.178 0.000 0.833 142 K HN -0.086 nan 8.250 nan 0.000 0.493 143 L N 0.928 122.141 121.223 -0.017 0.000 2.349 143 L HA 0.538 4.879 4.340 0.001 0.000 0.278 143 L C -1.658 175.174 176.870 -0.063 0.000 0.996 143 L CA -0.589 54.345 54.840 0.156 0.000 0.825 143 L CB 0.629 42.837 42.059 0.248 0.000 1.243 143 L HN -0.113 nan 8.230 nan 0.000 0.412 144 F N 2.656 122.705 119.950 0.165 0.000 2.569 144 F HA 0.702 5.230 4.527 0.000 0.000 0.312 144 F C 0.733 176.559 175.800 0.043 0.000 1.109 144 F CA -1.016 57.067 58.000 0.138 0.000 0.919 144 F CB 2.159 41.290 39.000 0.219 0.000 1.211 144 F HN 0.562 nan 8.300 nan 0.000 0.446 145 G N 1.768 110.703 108.800 0.226 0.000 2.327 145 G HA2 0.477 4.437 3.960 0.001 0.000 0.302 145 G HA3 0.477 4.437 3.960 0.001 0.000 0.302 145 G C -0.817 173.987 174.900 -0.159 0.000 1.113 145 G CA -0.531 44.616 45.100 0.079 0.000 0.921 145 G HN 0.489 nan 8.290 nan 0.000 0.425 146 V N 3.330 123.046 119.914 -0.330 0.000 2.403 146 V HA 0.124 4.245 4.120 0.001 0.000 0.265 146 V C 1.431 177.200 176.094 -0.542 0.000 1.034 146 V CA 0.938 62.889 62.300 -0.581 0.000 1.036 146 V CB 0.407 31.929 31.823 -0.502 0.000 1.032 146 V HN 0.938 nan 8.190 nan 0.000 0.478 147 T N -0.842 113.422 114.554 -0.484 0.000 3.084 147 T HA -0.014 4.336 4.350 0.001 0.000 0.270 147 T C 1.478 176.024 174.700 -0.256 0.000 1.008 147 T CA 0.313 62.126 62.100 -0.478 0.000 0.900 147 T CB 0.122 68.817 68.868 -0.288 0.000 1.084 147 T HN 0.524 nan 8.240 nan 0.000 0.538 148 T N 2.674 117.096 114.554 -0.220 0.000 2.822 148 T HA -0.096 4.255 4.350 0.001 0.000 0.270 148 T C 1.650 176.315 174.700 -0.059 0.000 1.064 148 T CA 1.201 63.249 62.100 -0.086 0.000 1.131 148 T CB -0.469 68.386 68.868 -0.022 0.000 0.858 148 T HN 0.252 nan 8.240 nan 0.000 0.483 149 L N 1.855 123.035 121.223 -0.072 0.000 2.042 149 L HA -0.119 4.221 4.340 0.001 0.000 0.210 149 L C 1.848 178.711 176.870 -0.011 0.000 1.076 149 L CA 1.851 56.677 54.840 -0.024 0.000 0.749 149 L CB -0.800 41.273 42.059 0.022 0.000 0.893 149 L HN 0.115 nan 8.230 nan 0.000 0.432 150 D N -0.439 119.980 120.400 0.031 0.000 2.117 150 D HA -0.192 4.448 4.640 0.001 0.000 0.197 150 D C 2.232 178.518 176.300 -0.023 0.000 0.987 150 D CA 1.693 55.708 54.000 0.024 0.000 0.829 150 D CB -0.111 40.730 40.800 0.068 0.000 0.961 150 D HN 0.341 nan 8.370 nan 0.000 0.460 151 I N 1.648 122.205 120.570 -0.021 0.000 2.163 151 I HA -0.240 3.930 4.170 0.001 0.000 0.243 151 I C 2.594 178.683 176.117 -0.047 0.000 1.085 151 I CA 0.856 62.143 61.300 -0.021 0.000 1.347 151 I CB -0.694 37.305 38.000 -0.001 0.000 1.044 151 I HN 0.123 nan 8.210 nan 0.000 0.408 152 I N -2.399 118.135 120.570 -0.061 0.000 2.394 152 I HA -0.225 3.946 4.170 0.001 0.000 0.251 152 I C 2.414 178.421 176.117 -0.183 0.000 1.136 152 I CA 1.233 62.479 61.300 -0.090 0.000 1.425 152 I CB -1.032 36.926 38.000 -0.070 0.000 1.079 152 I HN 0.141 nan 8.210 nan 0.000 0.425 153 C N 1.294 120.447 119.300 -0.246 0.000 2.429 153 C HA -0.106 4.354 4.460 0.001 0.000 0.277 153 C C 3.226 177.854 174.990 -0.602 0.000 1.262 153 C CA 1.531 60.225 59.018 -0.541 0.000 1.733 153 C CB -1.130 26.327 27.740 -0.473 0.000 2.010 153 C HN 0.622 nan 8.230 nan 0.000 0.483 154 S N 1.617 117.173 115.700 -0.240 0.000 2.348 154 S HA -0.163 4.307 4.470 0.001 0.000 0.221 154 S C 1.672 176.244 174.600 -0.046 0.000 1.033 154 S CA 1.463 59.619 58.200 -0.073 0.000 1.010 154 S CB -0.471 62.719 63.200 -0.016 0.000 0.891 154 S HN 0.629 nan 8.310 nan 0.000 0.442 155 N N 1.318 119.982 118.700 -0.061 0.000 2.061 155 N HA -0.093 4.647 4.740 0.001 0.000 0.193 155 N C 1.833 177.328 175.510 -0.025 0.000 1.030 155 N CA 1.677 54.715 53.050 -0.020 0.000 0.856 155 N CB -1.134 37.337 38.487 -0.026 0.000 1.023 155 N HN 0.363 nan 8.380 nan 0.000 0.424 156 T N 1.310 115.792 114.554 -0.119 0.000 2.674 156 T HA -0.058 4.293 4.350 0.001 0.000 0.265 156 T C 1.642 176.371 174.700 0.049 0.000 1.039 156 T CA 0.953 62.992 62.100 -0.102 0.000 1.150 156 T CB -0.361 68.355 68.868 -0.254 0.000 0.864 156 T HN 0.075 nan 8.240 nan 0.000 0.427 157 F N 1.114 121.074 119.950 0.016 0.000 2.134 157 F HA -0.043 4.484 4.527 0.000 0.000 0.299 157 F C 2.540 178.364 175.800 0.040 0.000 1.097 157 F CA -0.232 57.778 58.000 0.015 0.000 1.264 157 F CB -1.542 37.454 39.000 -0.006 0.000 1.001 157 F HN -0.020 nan 8.300 nan 0.000 0.479 158 V N 0.111 120.170 119.914 0.242 0.000 2.295 158 V HA -0.285 3.836 4.120 0.001 0.000 0.246 158 V C 2.657 178.859 176.094 0.180 0.000 1.049 158 V CA 1.716 64.157 62.300 0.235 0.000 1.024 158 V CB -1.394 30.576 31.823 0.246 0.000 0.648 158 V HN 0.344 nan 8.190 nan 0.000 0.447 159 A N -0.441 122.455 122.820 0.126 0.000 1.883 159 A HA -0.317 4.003 4.320 0.001 0.000 0.217 159 A C 2.269 179.904 177.584 0.084 0.000 1.186 159 A CA 2.253 54.340 52.037 0.084 0.000 0.624 159 A CB -0.582 18.452 19.000 0.057 0.000 0.822 159 A HN 0.638 nan 8.150 nan 0.000 0.444 160 E N -0.883 119.382 120.200 0.109 0.000 2.077 160 E HA -0.200 4.150 4.350 0.001 0.000 0.193 160 E C 1.899 178.549 176.600 0.084 0.000 0.989 160 E CA 1.365 57.824 56.400 0.098 0.000 0.800 160 E CB -0.176 29.605 29.700 0.135 0.000 0.746 160 E HN 0.460 nan 8.360 nan 0.000 0.452 161 L N 1.010 122.297 121.223 0.107 0.000 2.044 161 L HA -0.091 4.249 4.340 0.001 0.000 0.205 161 L C 1.655 178.567 176.870 0.070 0.000 1.075 161 L CA 1.666 56.561 54.840 0.093 0.000 0.747 161 L CB -0.022 42.118 42.059 0.135 0.000 0.903 161 L HN -0.077 nan 8.230 nan 0.000 0.435 162 K N 0.257 120.700 120.400 0.072 0.000 2.458 162 K HA 0.260 4.581 4.320 0.001 0.000 0.194 162 K C 0.828 177.432 176.600 0.005 0.000 1.024 162 K CA 0.647 56.941 56.287 0.011 0.000 1.108 162 K CB -0.439 32.040 32.500 -0.035 0.000 0.846 162 K HN 0.422 nan 8.250 nan 0.000 0.518 163 G N 2.949 111.763 108.800 0.024 0.000 2.371 163 G HA2 -0.263 3.698 3.960 0.001 0.000 0.299 163 G HA3 -0.263 3.698 3.960 0.001 0.000 0.299 163 G C -0.160 174.747 174.900 0.012 0.000 1.014 163 G CA 0.439 45.550 45.100 0.017 0.000 1.097 163 G HN 0.140 nan 8.290 nan 0.000 0.512 164 K N -0.537 119.875 120.400 0.020 0.000 2.211 164 K HA 0.395 4.716 4.320 0.001 0.000 0.237 164 K C 0.625 177.236 176.600 0.018 0.000 1.002 164 K CA -0.804 55.492 56.287 0.014 0.000 0.885 164 K CB 1.029 33.539 32.500 0.017 0.000 1.136 164 K HN 0.417 nan 8.250 nan 0.000 0.448 165 Q N 1.571 121.379 119.800 0.014 0.000 2.296 165 Q HA 0.080 4.420 4.340 0.001 0.000 0.263 165 Q C -1.708 174.301 176.000 0.015 0.000 1.026 165 Q CA -1.571 54.239 55.803 0.013 0.000 0.912 165 Q CB 0.540 29.283 28.738 0.009 0.000 1.198 165 Q HN 0.187 nan 8.270 nan 0.000 0.407 166 P HA -0.233 nan 4.420 nan 0.000 0.219 166 P C 0.909 178.213 177.300 0.008 0.000 1.153 166 P CA 1.537 64.645 63.100 0.013 0.000 0.865 166 P CB 0.194 31.899 31.700 0.008 0.000 0.788 167 G N -1.477 107.327 108.800 0.007 0.000 3.088 167 G HA2 -0.081 3.879 3.960 0.001 0.000 0.212 167 G HA3 -0.081 3.879 3.960 0.001 0.000 0.212 167 G C 1.232 176.138 174.900 0.009 0.000 1.173 167 G CA 0.072 45.175 45.100 0.006 0.000 0.779 167 G HN 0.198 nan 8.290 nan 0.000 0.540 168 E N -0.396 119.812 120.200 0.012 0.000 2.481 168 E HA 0.204 4.554 4.350 0.001 0.000 0.198 168 E C 0.221 176.832 176.600 0.020 0.000 1.027 168 E CA -0.033 56.375 56.400 0.014 0.000 0.900 168 E CB 0.688 30.395 29.700 0.011 0.000 0.993 168 E HN 0.078 nan 8.360 nan 0.000 0.482 169 V N 1.474 121.402 119.914 0.024 0.000 2.398 169 V HA 0.433 4.553 4.120 0.001 0.000 0.286 169 V C -0.558 175.556 176.094 0.033 0.000 1.026 169 V CA -0.768 61.553 62.300 0.036 0.000 0.868 169 V CB 1.625 33.477 31.823 0.050 0.000 0.982 169 V HN 0.002 nan 8.190 nan 0.000 0.443 170 E N 4.032 124.255 120.200 0.039 0.000 2.518 170 E HA 0.409 4.759 4.350 0.001 0.000 0.240 170 E C -1.247 175.381 176.600 0.047 0.000 0.996 170 E CA -0.316 56.105 56.400 0.036 0.000 0.768 170 E CB 1.483 31.203 29.700 0.034 0.000 1.329 170 E HN 0.410 nan 8.360 nan 0.000 0.408 171 V N 6.906 126.847 119.914 0.045 0.000 2.408 171 V HA 0.364 4.485 4.120 0.001 0.000 0.267 171 V C -1.831 174.286 176.094 0.039 0.000 1.047 171 V CA -1.457 60.873 62.300 0.050 0.000 0.937 171 V CB 0.832 32.681 31.823 0.043 0.000 0.999 171 V HN 0.612 nan 8.190 nan 0.000 0.472 172 P HA 0.287 nan 4.420 nan 0.000 0.276 172 P C -0.921 176.399 177.300 0.033 0.000 1.230 172 P CA -0.090 63.038 63.100 0.045 0.000 0.776 172 P CB 1.561 33.296 31.700 0.057 0.000 0.888 173 V N 4.779 124.707 119.914 0.023 0.000 2.588 173 V HA 0.470 4.591 4.120 0.001 0.000 0.304 173 V C 0.629 176.710 176.094 -0.021 0.000 1.042 173 V CA -0.684 61.618 62.300 0.003 0.000 0.877 173 V CB 1.640 33.461 31.823 -0.003 0.000 0.996 173 V HN 0.512 nan 8.190 nan 0.000 0.425 174 I N 1.238 121.777 120.570 -0.051 0.000 3.264 174 I HA 1.067 5.237 4.170 0.001 0.000 0.309 174 I C 0.677 176.603 176.117 -0.318 0.000 1.099 174 I CA -0.101 61.102 61.300 -0.161 0.000 0.989 174 I CB 2.104 40.082 38.000 -0.038 0.000 1.250 174 I HN 0.903 nan 8.210 nan 0.000 0.478 175 G N 1.051 109.347 108.800 -0.840 0.000 2.826 175 G HA2 0.095 4.056 3.960 0.001 0.000 0.233 175 G HA3 0.095 4.056 3.960 0.001 0.000 0.233 175 G C -0.034 174.591 174.900 -0.458 0.000 1.296 175 G CA -0.110 44.517 45.100 -0.787 0.000 1.001 175 G HN 1.442 nan 8.290 nan 0.000 0.576 176 G N -1.880 106.793 108.800 -0.211 0.000 3.217 176 G HA2 0.583 4.543 3.960 0.001 0.000 0.213 176 G HA3 0.583 4.543 3.960 0.001 0.000 0.213 176 G C -0.786 174.018 174.900 -0.159 0.000 1.294 176 G CA 0.615 45.594 45.100 -0.202 0.000 0.987 176 G HN 1.428 nan 8.290 nan 0.000 0.584 177 H N -0.378 118.503 119.070 -0.315 0.000 2.439 177 H HA 0.544 5.100 4.556 0.001 0.000 0.230 177 H C -0.606 174.622 175.328 -0.167 0.000 1.420 177 H CA -0.338 55.568 56.048 -0.238 0.000 1.305 177 H CB -0.098 29.488 29.762 -0.293 0.000 1.667 177 H HN 0.651 nan 8.280 nan 0.000 0.515 178 S N -0.047 115.496 115.700 -0.261 0.000 2.596 178 S HA 0.446 4.916 4.470 0.001 0.000 0.305 178 S C 0.903 175.422 174.600 -0.136 0.000 1.086 178 S CA -0.352 57.712 58.200 -0.226 0.000 0.909 178 S CB 0.568 63.670 63.200 -0.163 0.000 1.106 178 S HN 0.865 nan 8.310 nan 0.000 0.450 179 G N 2.443 111.171 108.800 -0.120 0.000 2.740 179 G HA2 -0.410 3.550 3.960 0.001 0.000 0.365 179 G HA3 -0.410 3.550 3.960 0.001 0.000 0.365 179 G C 1.052 175.922 174.900 -0.051 0.000 1.135 179 G CA 2.417 47.473 45.100 -0.073 0.000 0.948 179 G HN 2.197 nan 8.290 nan 0.000 0.629 180 V N -0.549 119.341 119.914 -0.040 0.000 3.596 180 V HA 0.404 4.524 4.120 0.001 0.000 0.289 180 V C 2.185 178.267 176.094 -0.020 0.000 1.336 180 V CA 1.897 64.183 62.300 -0.024 0.000 1.137 180 V CB -0.213 31.598 31.823 -0.019 0.000 0.966 180 V HN 1.131 nan 8.190 nan 0.000 0.428 181 T N -2.284 112.248 114.554 -0.036 0.000 3.060 181 T HA 0.399 4.750 4.350 0.001 0.000 0.249 181 T C 0.567 175.232 174.700 -0.058 0.000 1.079 181 T CA 0.123 62.204 62.100 -0.032 0.000 1.013 181 T CB -0.264 68.582 68.868 -0.036 0.000 0.975 181 T HN 0.398 nan 8.240 nan 0.000 0.518 182 I N 2.238 122.775 120.570 -0.056 0.000 2.325 182 I HA 0.405 4.575 4.170 0.001 0.000 0.291 182 I C -0.873 175.233 176.117 -0.018 0.000 1.019 182 I CA -0.917 60.353 61.300 -0.049 0.000 1.302 182 I CB 1.400 39.371 38.000 -0.049 0.000 1.401 182 I HN 0.116 nan 8.210 nan 0.000 0.485 183 L N 10.713 131.923 121.223 -0.021 0.000 2.388 183 L HA 0.568 4.908 4.340 0.001 0.000 0.267 183 L C -2.580 174.300 176.870 0.017 0.000 0.995 183 L CA -1.916 52.933 54.840 0.016 0.000 0.864 183 L CB 1.511 43.584 42.059 0.024 0.000 1.216 183 L HN 0.239 nan 8.230 nan 0.000 0.430 184 P HA 0.177 nan 4.420 nan 0.000 0.287 184 P C -0.409 176.895 177.300 0.007 0.000 1.294 184 P CA -0.220 62.882 63.100 0.004 0.000 0.776 184 P CB 0.972 32.662 31.700 -0.017 0.000 0.889 185 L N 4.919 126.157 121.223 0.024 0.000 2.416 185 L HA 0.126 4.466 4.340 0.001 0.000 0.243 185 L C 1.833 178.724 176.870 0.033 0.000 1.373 185 L CA -0.244 54.620 54.840 0.041 0.000 1.227 185 L CB -0.597 41.498 42.059 0.059 0.000 1.428 185 L HN 0.340 nan 8.230 nan 0.000 0.425 186 L N 0.242 121.446 121.223 -0.032 0.000 2.353 186 L HA -0.184 4.156 4.340 0.001 0.000 0.220 186 L C 2.572 179.524 176.870 0.138 0.000 1.133 186 L CA 1.212 56.013 54.840 -0.064 0.000 0.798 186 L CB -0.331 41.445 42.059 -0.470 0.000 0.922 186 L HN 0.704 nan 8.230 nan 0.000 0.445 187 S N -1.157 114.606 115.700 0.104 0.000 2.522 187 S HA -0.113 4.357 4.470 0.001 0.000 0.227 187 S C 1.504 176.178 174.600 0.124 0.000 0.986 187 S CA 0.258 58.541 58.200 0.137 0.000 0.929 187 S CB -0.021 63.241 63.200 0.103 0.000 0.769 187 S HN 0.536 nan 8.310 nan 0.000 0.529 188 Q N 0.877 120.744 119.800 0.112 0.000 2.204 188 Q HA 0.320 4.661 4.340 0.001 0.000 0.209 188 Q C -0.913 175.145 176.000 0.096 0.000 0.861 188 Q CA -0.208 55.650 55.803 0.092 0.000 0.971 188 Q CB 0.996 29.781 28.738 0.078 0.000 1.095 188 Q HN 0.351 nan 8.270 nan 0.000 0.486 189 V N 3.217 123.211 119.914 0.134 0.000 2.353 189 V HA 0.189 4.310 4.120 0.001 0.000 0.264 189 V C -2.006 174.131 176.094 0.072 0.000 1.049 189 V CA -1.616 60.760 62.300 0.127 0.000 0.896 189 V CB 0.275 32.236 31.823 0.230 0.000 1.025 189 V HN 0.133 nan 8.190 nan 0.000 0.475 190 P HA 0.140 nan 4.420 nan 0.000 0.269 190 P C 1.206 178.501 177.300 -0.008 0.000 1.205 190 P CA 1.573 64.684 63.100 0.019 0.000 0.780 190 P CB 0.475 32.188 31.700 0.020 0.000 0.858 191 G N 0.297 109.083 108.800 -0.023 0.000 4.825 191 G HA2 -0.312 3.648 3.960 0.001 0.000 0.224 191 G HA3 -0.312 3.648 3.960 0.001 0.000 0.224 191 G C 0.321 175.162 174.900 -0.099 0.000 1.356 191 G CA 0.470 45.541 45.100 -0.048 0.000 0.966 191 G HN 0.814 nan 8.290 nan 0.000 0.690 192 V N -0.348 119.476 119.914 -0.150 0.000 2.843 192 V HA 0.645 4.766 4.120 0.001 0.000 0.305 192 V C 0.351 176.198 176.094 -0.411 0.000 1.065 192 V CA 0.489 62.597 62.300 -0.321 0.000 1.116 192 V CB 1.393 32.927 31.823 -0.481 0.000 0.968 192 V HN 1.004 nan 8.190 nan 0.000 0.487 193 S N 3.519 118.935 115.700 -0.474 0.000 2.513 193 S HA 0.829 5.300 4.470 0.001 0.000 0.299 193 S C -0.908 173.387 174.600 -0.508 0.000 1.087 193 S CA -0.229 57.765 58.200 -0.344 0.000 1.012 193 S CB 1.341 64.446 63.200 -0.160 0.000 1.044 193 S HN 0.605 nan 8.310 nan 0.000 0.485 194 F N 0.733 120.669 119.950 -0.023 0.000 2.538 194 F HA 0.512 5.040 4.527 0.001 0.000 0.325 194 F C 0.955 176.730 175.800 -0.042 0.000 1.066 194 F CA -0.635 57.342 58.000 -0.039 0.000 0.946 194 F CB 1.671 40.635 39.000 -0.060 0.000 1.199 194 F HN 0.326 nan 8.300 nan 0.000 0.473 195 T N 1.054 115.715 114.554 0.178 0.000 2.909 195 T HA 0.143 4.494 4.350 0.001 0.000 0.286 195 T C 1.130 175.854 174.700 0.040 0.000 1.002 195 T CA -0.307 61.839 62.100 0.077 0.000 1.074 195 T CB 0.914 69.813 68.868 0.051 0.000 0.984 195 T HN 0.666 nan 8.240 nan 0.000 0.495 196 E N 1.480 121.688 120.200 0.014 0.000 2.130 196 E HA -0.239 4.111 4.350 0.001 0.000 0.196 196 E C 1.892 178.459 176.600 -0.056 0.000 0.998 196 E CA 1.110 57.495 56.400 -0.025 0.000 0.806 196 E CB 0.094 29.808 29.700 0.023 0.000 0.738 196 E HN 0.486 nan 8.360 nan 0.000 0.459 197 Q N 1.170 120.958 119.800 -0.021 0.000 2.119 197 Q HA -0.165 4.175 4.340 0.001 0.000 0.201 197 Q C 1.460 177.428 176.000 -0.054 0.000 0.972 197 Q CA 1.551 57.339 55.803 -0.025 0.000 0.847 197 Q CB 0.118 28.853 28.738 -0.005 0.000 0.903 197 Q HN 0.305 nan 8.270 nan 0.000 0.433 198 E N -1.005 119.172 120.200 -0.038 0.000 2.152 198 E HA -0.078 4.273 4.350 0.001 0.000 0.192 198 E C 1.885 178.375 176.600 -0.183 0.000 0.983 198 E CA 1.037 57.412 56.400 -0.042 0.000 0.818 198 E CB 0.179 29.938 29.700 0.098 0.000 0.758 198 E HN 0.179 nan 8.360 nan 0.000 0.467 199 V N 1.363 121.115 119.914 -0.270 0.000 2.548 199 V HA -0.204 3.916 4.120 0.001 0.000 0.249 199 V C 2.263 178.014 176.094 -0.573 0.000 1.055 199 V CA 1.721 63.705 62.300 -0.526 0.000 1.065 199 V CB -0.487 30.955 31.823 -0.636 0.000 0.681 199 V HN 0.292 nan 8.190 nan 0.000 0.462 200 A N -0.033 122.556 122.820 -0.386 0.000 1.872 200 A HA -0.182 4.139 4.320 0.001 0.000 0.214 200 A C 2.003 179.527 177.584 -0.100 0.000 1.187 200 A CA 1.811 53.744 52.037 -0.175 0.000 0.614 200 A CB -0.519 18.472 19.000 -0.015 0.000 0.826 200 A HN 0.507 nan 8.150 nan 0.000 0.442 201 D N 0.182 120.515 120.400 -0.111 0.000 2.077 201 D HA -0.097 4.544 4.640 0.001 0.000 0.196 201 D C 2.039 178.262 176.300 -0.129 0.000 0.986 201 D CA 1.011 54.953 54.000 -0.097 0.000 0.829 201 D CB -0.516 40.232 40.800 -0.087 0.000 0.983 201 D HN 0.378 nan 8.370 nan 0.000 0.453 202 L N 0.749 121.873 121.223 -0.164 0.000 1.990 202 L HA -0.229 4.111 4.340 0.001 0.000 0.213 202 L C 2.567 179.368 176.870 -0.116 0.000 1.072 202 L CA 1.554 56.295 54.840 -0.164 0.000 0.755 202 L CB -0.832 41.090 42.059 -0.229 0.000 0.889 202 L HN 0.073 nan 8.230 nan 0.000 0.432 203 T N -0.920 113.549 114.554 -0.141 0.000 2.685 203 T HA -0.280 4.071 4.350 0.001 0.000 0.268 203 T C 1.918 176.616 174.700 -0.003 0.000 1.034 203 T CA 1.760 63.828 62.100 -0.053 0.000 1.149 203 T CB -0.163 68.698 68.868 -0.012 0.000 0.860 203 T HN 0.085 nan 8.240 nan 0.000 0.449 204 K N 1.067 121.455 120.400 -0.020 0.000 2.025 204 K HA 0.064 4.385 4.320 0.001 0.000 0.207 204 K C 2.363 178.941 176.600 -0.037 0.000 1.049 204 K CA 1.223 57.501 56.287 -0.015 0.000 0.933 204 K CB -0.248 32.237 32.500 -0.024 0.000 0.714 204 K HN 0.158 nan 8.250 nan 0.000 0.438 205 R N -0.023 120.423 120.500 -0.091 0.000 2.096 205 R HA -0.034 4.306 4.340 0.001 0.000 0.235 205 R C 2.176 178.496 176.300 0.033 0.000 1.127 205 R CA 1.556 57.564 56.100 -0.153 0.000 0.968 205 R CB -0.257 29.778 30.300 -0.441 0.000 0.861 205 R HN 0.210 nan 8.270 nan 0.000 0.440 206 I N 0.611 121.254 120.570 0.121 0.000 2.252 206 I HA -0.279 3.891 4.170 0.001 0.000 0.245 206 I C 2.261 178.439 176.117 0.101 0.000 1.102 206 I CA 1.369 62.803 61.300 0.223 0.000 1.385 206 I CB -0.193 37.898 38.000 0.152 0.000 1.064 206 I HN 0.260 nan 8.210 nan 0.000 0.414 207 Q N 0.329 120.153 119.800 0.041 0.000 2.224 207 Q HA -0.116 4.224 4.340 0.001 0.000 0.203 207 Q C 1.328 177.320 176.000 -0.014 0.000 0.970 207 Q CA 0.978 56.781 55.803 -0.001 0.000 0.865 207 Q CB -0.062 28.674 28.738 -0.005 0.000 0.922 207 Q HN 0.522 nan 8.270 nan 0.000 0.445 208 N N -0.397 118.306 118.700 0.006 0.000 2.236 208 N HA 0.140 4.881 4.740 0.001 0.000 0.196 208 N C 1.222 176.746 175.510 0.024 0.000 1.114 208 N CA 0.544 53.592 53.050 -0.003 0.000 0.859 208 N CB 0.428 38.906 38.487 -0.015 0.000 0.982 208 N HN 0.134 nan 8.380 nan 0.000 0.493 209 A N 1.255 124.126 122.820 0.085 0.000 1.915 209 A HA -0.184 4.136 4.320 0.001 0.000 0.220 209 A C 2.314 179.939 177.584 0.068 0.000 1.198 209 A CA 2.309 54.434 52.037 0.147 0.000 0.647 209 A CB -1.308 17.828 19.000 0.227 0.000 0.825 209 A HN 0.333 nan 8.150 nan 0.000 0.456 210 G N -1.452 107.359 108.800 0.017 0.000 2.459 210 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 210 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 210 G C 1.589 176.487 174.900 -0.002 0.000 1.183 210 G CA 1.754 46.850 45.100 -0.006 0.000 0.776 210 G HN 0.460 nan 8.290 nan 0.000 0.552 211 T N 0.334 114.882 114.554 -0.010 0.000 2.759 211 T HA -0.109 4.242 4.350 0.001 0.000 0.269 211 T C 2.083 176.783 174.700 0.001 0.000 1.042 211 T CA 1.515 63.609 62.100 -0.010 0.000 1.140 211 T CB -0.185 68.673 68.868 -0.017 0.000 0.864 211 T HN 0.557 nan 8.240 nan 0.000 0.455 212 E N 0.383 120.591 120.200 0.013 0.000 2.160 212 E HA -0.133 4.218 4.350 0.001 0.000 0.195 212 E C 2.090 178.704 176.600 0.023 0.000 0.991 212 E CA 0.914 57.325 56.400 0.019 0.000 0.810 212 E CB -0.026 29.697 29.700 0.038 0.000 0.742 212 E HN 0.298 nan 8.360 nan 0.000 0.466 213 V N 0.198 120.128 119.914 0.026 0.000 2.323 213 V HA -0.210 3.911 4.120 0.001 0.000 0.244 213 V C 2.405 178.505 176.094 0.010 0.000 1.041 213 V CA 1.293 63.606 62.300 0.022 0.000 1.025 213 V CB -0.179 31.656 31.823 0.020 0.000 0.656 213 V HN 0.191 nan 8.190 nan 0.000 0.451 214 V N 0.305 120.222 119.914 0.005 0.000 2.282 214 V HA -0.317 3.803 4.120 0.001 0.000 0.249 214 V C 2.390 178.484 176.094 -0.000 0.000 1.057 214 V CA 2.320 64.620 62.300 -0.000 0.000 1.032 214 V CB -0.831 30.989 31.823 -0.005 0.000 0.645 214 V HN 0.642 nan 8.190 nan 0.000 0.447 215 E N 0.330 120.530 120.200 -0.000 0.000 2.150 215 E HA -0.145 4.205 4.350 0.001 0.000 0.193 215 E C 2.276 178.876 176.600 0.001 0.000 0.985 215 E CA 1.188 57.587 56.400 -0.001 0.000 0.814 215 E CB -0.305 29.393 29.700 -0.003 0.000 0.752 215 E HN 0.634 nan 8.360 nan 0.000 0.466 216 A N 1.672 124.494 122.820 0.004 0.000 1.929 216 A HA -0.116 4.204 4.320 0.001 0.000 0.216 216 A C 1.863 179.450 177.584 0.004 0.000 1.176 216 A CA 0.952 52.993 52.037 0.006 0.000 0.628 216 A CB -0.103 18.904 19.000 0.011 0.000 0.816 216 A HN -0.013 nan 8.150 nan 0.000 0.444 217 K N -0.291 120.111 120.400 0.004 0.000 2.525 217 K HA 0.294 4.614 4.320 0.001 0.000 0.192 217 K C 0.483 177.084 176.600 0.000 0.000 1.029 217 K CA 0.422 56.711 56.287 0.002 0.000 1.029 217 K CB -0.356 32.145 32.500 0.002 0.000 0.814 217 K HN 0.580 nan 8.250 nan 0.000 0.503 218 A N 1.106 123.926 122.820 0.000 0.000 2.203 218 A HA -0.188 4.132 4.320 0.001 0.000 0.279 218 A C 1.135 178.717 177.584 -0.002 0.000 1.396 218 A CA 0.775 52.812 52.037 -0.001 0.000 0.747 218 A CB -2.260 16.739 19.000 -0.001 0.000 1.151 218 A HN 0.715 nan 8.150 nan 0.000 0.345 219 G N -0.939 107.859 108.800 -0.002 0.000 2.196 219 G HA2 -0.110 3.851 3.960 0.001 0.000 0.268 219 G HA3 -0.110 3.851 3.960 0.001 0.000 0.268 219 G C 1.832 176.731 174.900 -0.003 0.000 0.975 219 G CA 1.379 46.477 45.100 -0.003 0.000 0.648 219 G HN 2.371 nan 8.290 nan 0.000 0.538 220 G N -0.174 108.624 108.800 -0.002 0.000 2.776 220 G HA2 0.550 4.511 3.960 0.001 0.000 0.209 220 G HA3 0.550 4.511 3.960 0.001 0.000 0.209 220 G C 1.092 175.990 174.900 -0.003 0.000 1.145 220 G CA 1.517 46.615 45.100 -0.002 0.000 0.791 220 G HN 2.028 nan 8.290 nan 0.000 0.530 221 G N -1.254 107.544 108.800 -0.003 0.000 2.353 221 G HA2 0.416 4.377 3.960 0.001 0.000 0.424 221 G HA3 0.416 4.377 3.960 0.001 0.000 0.424 221 G C -0.271 174.627 174.900 -0.003 0.000 1.320 221 G CA -0.009 45.089 45.100 -0.003 0.000 0.995 221 G HN 1.064 nan 8.290 nan 0.000 0.580 222 S N -0.702 114.996 115.700 -0.003 0.000 2.768 222 S HA 0.880 5.351 4.470 0.001 0.000 0.300 222 S C 0.699 175.299 174.600 0.000 0.000 1.122 222 S CA 0.372 58.571 58.200 -0.002 0.000 0.995 222 S CB 1.431 64.629 63.200 -0.004 0.000 1.195 222 S HN 2.434 nan 8.310 nan 0.000 0.547 223 A N 0.939 123.760 122.820 0.003 0.000 2.545 223 A HA 0.447 4.768 4.320 0.001 0.000 0.253 223 A C 1.185 178.770 177.584 0.002 0.000 1.074 223 A CA 0.351 52.390 52.037 0.004 0.000 0.760 223 A CB -0.830 18.173 19.000 0.006 0.000 1.005 223 A HN 1.147 nan 8.150 nan 0.000 0.506 224 T N 0.364 114.918 114.554 -0.000 0.000 3.125 224 T HA 0.112 4.463 4.350 0.001 0.000 0.252 224 T C 1.610 176.308 174.700 -0.003 0.000 0.981 224 T CA 0.541 62.640 62.100 -0.002 0.000 1.069 224 T CB -0.507 68.359 68.868 -0.003 0.000 1.091 224 T HN 0.318 nan 8.240 nan 0.000 0.460 225 L N 2.476 123.697 121.223 -0.003 0.000 2.056 225 L HA 0.005 4.345 4.340 0.001 0.000 0.207 225 L C 3.157 180.023 176.870 -0.006 0.000 1.078 225 L CA 1.680 56.518 54.840 -0.004 0.000 0.749 225 L CB -0.728 41.329 42.059 -0.003 0.000 0.901 225 L HN 0.480 nan 8.230 nan 0.000 0.433 226 S N -0.562 115.133 115.700 -0.008 0.000 2.387 226 S HA -0.191 4.279 4.470 0.001 0.000 0.226 226 S C 1.923 176.515 174.600 -0.014 0.000 1.026 226 S CA 0.882 59.072 58.200 -0.016 0.000 0.972 226 S CB -0.389 62.797 63.200 -0.023 0.000 0.814 226 S HN 0.247 nan 8.310 nan 0.000 0.477 227 M N 3.139 122.734 119.600 -0.008 0.000 2.175 227 M HA 0.183 4.664 4.480 0.001 0.000 0.264 227 M C 1.998 178.294 176.300 -0.007 0.000 1.063 227 M CA 1.436 56.731 55.300 -0.008 0.000 1.119 227 M CB -1.320 31.278 32.600 -0.003 0.000 1.377 227 M HN 0.371 nan 8.290 nan 0.000 0.415 228 G N -0.851 107.947 108.800 -0.003 0.000 2.418 228 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 228 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 228 G C 1.369 176.272 174.900 0.005 0.000 1.158 228 G CA 1.082 46.183 45.100 0.002 0.000 0.771 228 G HN 0.529 nan 8.290 nan 0.000 0.545 229 Q N 1.062 120.862 119.800 -0.000 0.000 2.050 229 Q HA 0.083 4.424 4.340 0.001 0.000 0.202 229 Q C 2.623 178.627 176.000 0.006 0.000 0.980 229 Q CA 2.172 57.975 55.803 0.000 0.000 0.840 229 Q CB -0.783 27.950 28.738 -0.008 0.000 0.898 229 Q HN 0.349 nan 8.270 nan 0.000 0.424 230 A N 0.355 123.175 122.820 0.001 0.000 1.902 230 A HA -0.028 4.293 4.320 0.001 0.000 0.217 230 A C 2.306 179.912 177.584 0.037 0.000 1.181 230 A CA 2.008 54.048 52.037 0.005 0.000 0.623 230 A CB -1.193 17.795 19.000 -0.020 0.000 0.818 230 A HN 0.556 nan 8.150 nan 0.000 0.443 231 A N -0.337 122.502 122.820 0.031 0.000 1.969 231 A HA 0.239 4.560 4.320 0.001 0.000 0.218 231 A C 2.451 180.094 177.584 0.099 0.000 1.169 231 A CA 1.808 53.888 52.037 0.072 0.000 0.635 231 A CB -0.859 18.164 19.000 0.039 0.000 0.810 231 A HN 0.978 nan 8.150 nan 0.000 0.445 232 A N 0.171 123.021 122.820 0.051 0.000 1.877 232 A HA -0.176 4.144 4.320 0.001 0.000 0.216 232 A C 2.240 179.840 177.584 0.027 0.000 1.186 232 A CA 1.793 53.848 52.037 0.030 0.000 0.620 232 A CB -0.554 18.455 19.000 0.014 0.000 0.822 232 A HN 0.577 nan 8.150 nan 0.000 0.443 233 R N -1.700 118.823 120.500 0.039 0.000 2.083 233 R HA -0.198 4.142 4.340 0.001 0.000 0.237 233 R C 1.962 178.284 176.300 0.038 0.000 1.137 233 R CA 2.108 58.227 56.100 0.032 0.000 0.951 233 R CB -0.530 29.796 30.300 0.043 0.000 0.851 233 R HN 0.460 nan 8.270 nan 0.000 0.434 234 F N 0.880 120.798 119.950 -0.053 0.000 2.171 234 F HA 0.036 4.564 4.527 0.001 0.000 0.300 234 F C 2.026 177.771 175.800 -0.092 0.000 1.090 234 F CA 1.769 59.725 58.000 -0.074 0.000 1.293 234 F CB -0.728 38.225 39.000 -0.078 0.000 1.013 234 F HN 0.143 nan 8.300 nan 0.000 0.486 235 G N 0.644 109.395 108.800 -0.081 0.000 2.421 235 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 235 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 235 G C 1.751 176.531 174.900 -0.201 0.000 1.171 235 G CA 1.119 46.127 45.100 -0.153 0.000 0.775 235 G HN 0.422 nan 8.290 nan 0.000 0.543 236 L N 0.713 121.856 121.223 -0.134 0.000 2.093 236 L HA -0.044 4.297 4.340 0.001 0.000 0.208 236 L C 3.151 179.927 176.870 -0.157 0.000 1.085 236 L CA 0.994 55.765 54.840 -0.116 0.000 0.755 236 L CB -0.382 41.636 42.059 -0.067 0.000 0.904 236 L HN 0.151 nan 8.230 nan 0.000 0.435 237 S N 0.134 115.711 115.700 -0.206 0.000 2.382 237 S HA -0.149 4.322 4.470 0.001 0.000 0.228 237 S C 1.986 176.416 174.600 -0.283 0.000 1.027 237 S CA 1.188 59.259 58.200 -0.215 0.000 0.991 237 S CB -0.240 62.828 63.200 -0.220 0.000 0.823 237 S HN 0.290 nan 8.310 nan 0.000 0.469 238 L N 0.953 121.911 121.223 -0.441 0.000 2.027 238 L HA -0.094 4.246 4.340 0.001 0.000 0.206 238 L C 2.274 178.999 176.870 -0.241 0.000 1.074 238 L CA 1.029 55.612 54.840 -0.429 0.000 0.745 238 L CB -0.383 41.324 42.059 -0.588 0.000 0.898 238 L HN 0.197 nan 8.230 nan 0.000 0.433 239 V N -0.262 119.534 119.914 -0.196 0.000 2.295 239 V HA -0.314 3.806 4.120 0.001 0.000 0.246 239 V C 2.557 178.593 176.094 -0.095 0.000 1.049 239 V CA 1.822 64.049 62.300 -0.121 0.000 1.024 239 V CB -0.622 31.144 31.823 -0.095 0.000 0.648 239 V HN 0.423 nan 8.190 nan 0.000 0.447 240 R N 0.166 120.607 120.500 -0.098 0.000 2.094 240 R HA -0.184 4.157 4.340 0.001 0.000 0.239 240 R C 2.440 178.701 176.300 -0.065 0.000 1.137 240 R CA 1.762 57.820 56.100 -0.071 0.000 0.943 240 R CB -0.735 29.524 30.300 -0.068 0.000 0.850 240 R HN 0.540 nan 8.270 nan 0.000 0.433 241 A N 0.878 123.648 122.820 -0.083 0.000 1.933 241 A HA -0.101 4.220 4.320 0.001 0.000 0.218 241 A C 2.102 179.654 177.584 -0.053 0.000 1.175 241 A CA 1.124 53.122 52.037 -0.065 0.000 0.628 241 A CB -0.489 18.464 19.000 -0.079 0.000 0.814 241 A HN 0.213 nan 8.150 nan 0.000 0.444 242 L N -0.805 120.376 121.223 -0.069 0.000 2.465 242 L HA -0.116 4.224 4.340 0.001 0.000 0.224 242 L C 1.855 178.704 176.870 -0.035 0.000 1.145 242 L CA 0.736 55.546 54.840 -0.049 0.000 0.834 242 L CB -0.278 41.745 42.059 -0.060 0.000 0.944 242 L HN 0.521 nan 8.230 nan 0.000 0.451 243 Q N -0.552 119.225 119.800 -0.037 0.000 2.204 243 Q HA 0.172 4.512 4.340 0.001 0.000 0.209 243 Q C 1.178 177.165 176.000 -0.021 0.000 0.861 243 Q CA 0.468 56.255 55.803 -0.027 0.000 0.971 243 Q CB 0.980 29.700 28.738 -0.029 0.000 1.095 243 Q HN 0.515 nan 8.270 nan 0.000 0.486 244 G N 1.776 110.564 108.800 -0.019 0.000 2.175 244 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 244 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 244 G C 0.019 174.912 174.900 -0.013 0.000 0.982 244 G CA 0.216 45.308 45.100 -0.013 0.000 0.641 244 G HN 0.417 nan 8.290 nan 0.000 0.527 245 E N 0.671 120.860 120.200 -0.019 0.000 2.398 245 E HA 0.388 4.738 4.350 0.001 0.000 0.263 245 E C 0.384 176.977 176.600 -0.012 0.000 1.046 245 E CA -0.136 56.254 56.400 -0.016 0.000 0.908 245 E CB 0.348 30.034 29.700 -0.023 0.000 0.963 245 E HN 0.266 nan 8.360 nan 0.000 0.431 246 Q N 1.597 121.393 119.800 -0.007 0.000 2.205 246 Q HA 0.302 4.643 4.340 0.001 0.000 0.249 246 Q C 0.341 176.342 176.000 0.001 0.000 0.948 246 Q CA 0.241 56.043 55.803 -0.001 0.000 0.895 246 Q CB 1.639 30.378 28.738 0.001 0.000 1.249 246 Q HN 0.921 nan 8.270 nan 0.000 0.458 247 G N 0.673 109.478 108.800 0.007 0.000 2.305 247 G HA2 -0.231 3.729 3.960 0.001 0.000 0.287 247 G HA3 -0.231 3.729 3.960 0.001 0.000 0.287 247 G C -0.125 174.781 174.900 0.011 0.000 1.036 247 G CA 0.273 45.380 45.100 0.012 0.000 0.887 247 G HN 0.330 nan 8.290 nan 0.000 0.505 248 V N 0.576 120.494 119.914 0.006 0.000 2.356 248 V HA 0.404 4.525 4.120 0.001 0.000 0.258 248 V C 0.727 176.832 176.094 0.019 0.000 1.065 248 V CA -0.544 61.755 62.300 -0.001 0.000 0.935 248 V CB 1.382 33.190 31.823 -0.026 0.000 1.061 248 V HN 0.239 nan 8.190 nan 0.000 0.484 249 V N 4.711 124.644 119.914 0.032 0.000 2.472 249 V HA 0.647 4.768 4.120 0.001 0.000 0.290 249 V C -0.203 175.933 176.094 0.071 0.000 1.037 249 V CA -0.409 61.925 62.300 0.056 0.000 0.908 249 V CB 1.913 33.769 31.823 0.055 0.000 0.985 249 V HN 0.933 nan 8.190 nan 0.000 0.454 250 E N 2.260 122.526 120.200 0.110 0.000 2.352 250 E HA 0.469 4.819 4.350 0.001 0.000 0.280 250 E C -1.536 175.174 176.600 0.183 0.000 0.930 250 E CA -0.383 56.106 56.400 0.149 0.000 0.765 250 E CB 1.746 31.555 29.700 0.181 0.000 1.219 250 E HN 0.682 nan 8.360 nan 0.000 0.434 251 C N 3.360 122.751 119.300 0.151 0.000 2.394 251 C HA 0.935 5.396 4.460 0.001 0.000 0.362 251 C C 0.235 175.307 174.990 0.137 0.000 1.268 251 C CA 0.071 59.166 59.018 0.128 0.000 1.828 251 C CB -0.895 26.888 27.740 0.072 0.000 2.442 251 C HN 0.663 nan 8.230 nan 0.000 0.549 252 A N 2.804 125.729 122.820 0.176 0.000 2.564 252 A HA 0.717 5.038 4.320 0.001 0.000 0.288 252 A C -1.729 175.973 177.584 0.197 0.000 1.164 252 A CA -0.463 51.679 52.037 0.174 0.000 0.712 252 A CB 0.744 19.984 19.000 0.400 0.000 1.303 252 A HN 0.710 nan 8.150 nan 0.000 0.418 253 Y N 1.442 121.754 120.300 0.020 0.000 2.504 253 Y HA 0.507 5.058 4.550 0.001 0.000 0.339 253 Y C -0.049 175.906 175.900 0.092 0.000 0.974 253 Y CA -0.418 57.699 58.100 0.029 0.000 1.232 253 Y CB 0.653 39.097 38.460 -0.027 0.000 1.108 253 Y HN 0.806 nan 8.280 nan 0.000 0.509 254 V N 1.905 121.808 119.914 -0.018 0.000 3.164 254 V HA 0.572 4.692 4.120 0.001 0.000 0.313 254 V C -0.686 175.399 176.094 -0.016 0.000 1.188 254 V CA -1.378 60.892 62.300 -0.050 0.000 1.058 254 V CB 1.904 33.631 31.823 -0.161 0.000 1.110 254 V HN 0.600 nan 8.190 nan 0.000 0.453 255 E N 0.215 120.391 120.200 -0.040 0.000 2.130 255 E HA 0.597 4.947 4.350 0.001 0.000 0.284 255 E C 0.042 176.538 176.600 -0.175 0.000 1.018 255 E CA 0.257 56.487 56.400 -0.283 0.000 0.817 255 E CB 0.862 30.378 29.700 -0.307 0.000 1.078 255 E HN 1.059 nan 8.360 nan 0.000 0.396 256 G N 3.185 111.899 108.800 -0.143 0.000 3.252 256 G HA2 0.158 4.118 3.960 0.001 0.000 0.181 256 G HA3 0.158 4.118 3.960 0.001 0.000 0.181 256 G C -0.979 173.865 174.900 -0.093 0.000 1.187 256 G CA -0.663 44.391 45.100 -0.077 0.000 0.886 256 G HN 0.674 nan 8.290 nan 0.000 0.615 257 D N -0.261 120.100 120.400 -0.065 0.000 2.339 257 D HA 0.358 4.998 4.640 0.001 0.000 0.256 257 D C 1.227 177.463 176.300 -0.107 0.000 1.214 257 D CA -0.083 53.865 54.000 -0.087 0.000 0.877 257 D CB 1.082 41.833 40.800 -0.081 0.000 1.111 257 D HN 0.519 nan 8.370 nan 0.000 0.478 258 G N 2.090 110.820 108.800 -0.117 0.000 2.842 258 G HA2 -0.318 3.642 3.960 0.001 0.000 0.203 258 G HA3 -0.318 3.642 3.960 0.001 0.000 0.203 258 G C 0.972 175.777 174.900 -0.158 0.000 1.172 258 G CA 0.342 45.373 45.100 -0.115 0.000 0.843 258 G HN 0.718 nan 8.290 nan 0.000 0.516 259 Q N -1.320 118.335 119.800 -0.241 0.000 2.290 259 Q HA -0.235 4.105 4.340 0.001 0.000 0.211 259 Q C 1.207 176.816 176.000 -0.651 0.000 0.991 259 Q CA 1.707 57.237 55.803 -0.455 0.000 0.893 259 Q CB -0.097 28.285 28.738 -0.594 0.000 0.913 259 Q HN 0.705 nan 8.270 nan 0.000 0.428 260 Y N -2.293 117.850 120.300 -0.262 0.000 2.701 260 Y HA 0.522 5.072 4.550 0.000 0.000 0.275 260 Y C 0.361 176.203 175.900 -0.097 0.000 1.133 260 Y CA 0.145 58.078 58.100 -0.278 0.000 1.241 260 Y CB 0.925 38.959 38.460 -0.711 0.000 1.389 260 Y HN 0.103 nan 8.280 nan 0.000 0.486 261 A N -0.401 122.488 122.820 0.115 0.000 2.608 261 A HA 0.506 4.826 4.320 0.001 0.000 0.292 261 A C 0.438 178.074 177.584 0.088 0.000 1.066 261 A CA -0.493 51.642 52.037 0.165 0.000 0.676 261 A CB 0.908 20.104 19.000 0.326 0.000 1.277 261 A HN 0.132 nan 8.150 nan 0.000 0.413 262 R N -0.071 120.448 120.500 0.031 0.000 2.096 262 R HA -0.079 4.261 4.340 0.001 0.000 0.240 262 R C -0.483 175.591 176.300 -0.378 0.000 1.139 262 R CA 2.036 58.020 56.100 -0.193 0.000 0.952 262 R CB -0.271 29.881 30.300 -0.246 0.000 0.854 262 R HN 0.568 nan 8.270 nan 0.000 0.436 263 F N -0.699 119.224 119.950 -0.044 0.000 2.469 263 F HA 0.463 4.990 4.527 0.001 0.000 0.332 263 F C -0.556 175.187 175.800 -0.095 0.000 1.103 263 F CA -0.889 56.942 58.000 -0.282 0.000 0.979 263 F CB 1.676 40.236 39.000 -0.733 0.000 1.137 263 F HN -0.137 nan 8.300 nan 0.000 0.463 264 F N 1.110 121.007 119.950 -0.088 0.000 2.619 264 F HA 0.487 5.014 4.527 0.000 0.000 0.308 264 F C -0.593 175.316 175.800 0.182 0.000 1.097 264 F CA -0.799 57.278 58.000 0.129 0.000 0.953 264 F CB 1.998 41.080 39.000 0.136 0.000 1.287 264 F HN 0.282 nan 8.300 nan 0.000 0.446 265 S N 4.706 120.267 115.700 -0.231 0.000 2.452 265 S HA 0.591 5.062 4.470 0.001 0.000 0.284 265 S C -0.966 173.585 174.600 -0.083 0.000 1.171 265 S CA -0.301 57.871 58.200 -0.046 0.000 1.064 265 S CB 0.206 63.377 63.200 -0.049 0.000 0.967 265 S HN 0.718 nan 8.310 nan 0.000 0.484 266 Q N 3.538 123.403 119.800 0.108 0.000 2.590 266 Q HA 0.552 4.892 4.340 0.001 0.000 0.295 266 Q C -3.221 172.864 176.000 0.142 0.000 0.973 266 Q CA -2.609 53.290 55.803 0.160 0.000 0.768 266 Q CB 0.842 29.750 28.738 0.283 0.000 1.479 266 Q HN 0.261 nan 8.270 nan 0.000 0.419 267 P HA 0.086 nan 4.420 nan 0.000 0.263 267 P C -1.069 176.307 177.300 0.127 0.000 1.195 267 P CA 0.543 63.714 63.100 0.119 0.000 0.762 267 P CB 0.284 32.044 31.700 0.100 0.000 0.799 268 L N 3.246 124.555 121.223 0.143 0.000 2.354 268 L HA 0.551 4.892 4.340 0.001 0.000 0.269 268 L C -0.295 176.652 176.870 0.128 0.000 1.005 268 L CA -1.215 53.715 54.840 0.150 0.000 0.819 268 L CB 1.744 43.935 42.059 0.220 0.000 1.311 268 L HN 0.173 nan 8.230 nan 0.000 0.423 269 L N 3.052 124.339 121.223 0.106 0.000 2.265 269 L HA 0.522 4.862 4.340 0.001 0.000 0.289 269 L C -0.913 176.010 176.870 0.089 0.000 1.033 269 L CA -0.081 54.807 54.840 0.080 0.000 0.814 269 L CB 0.959 43.053 42.059 0.059 0.000 1.203 269 L HN 0.337 nan 8.230 nan 0.000 0.423 270 L N 5.055 126.321 121.223 0.072 0.000 2.343 270 L HA 0.922 5.262 4.340 0.001 0.000 0.275 270 L C 0.749 177.637 176.870 0.030 0.000 1.056 270 L CA 0.251 55.129 54.840 0.063 0.000 0.804 270 L CB 1.432 43.493 42.059 0.004 0.000 1.203 270 L HN 0.776 nan 8.230 nan 0.000 0.440 271 G N 0.485 109.305 108.800 0.033 0.000 2.782 271 G HA2 0.321 4.281 3.960 0.001 0.000 0.304 271 G HA3 0.321 4.281 3.960 0.001 0.000 0.304 271 G C 0.007 174.914 174.900 0.010 0.000 1.315 271 G CA -0.616 44.494 45.100 0.016 0.000 0.791 271 G HN 0.443 nan 8.290 nan 0.000 0.519 272 K N -0.472 119.932 120.400 0.006 0.000 2.362 272 K HA -0.094 4.227 4.320 0.001 0.000 0.202 272 K C 0.385 176.993 176.600 0.013 0.000 1.045 272 K CA 1.491 57.780 56.287 0.003 0.000 0.936 272 K CB -0.057 32.444 32.500 0.002 0.000 0.747 272 K HN 0.316 nan 8.250 nan 0.000 0.467 273 N N -0.640 118.077 118.700 0.028 0.000 2.451 273 N HA 0.158 4.899 4.740 0.001 0.000 0.271 273 N C -0.151 175.409 175.510 0.083 0.000 1.410 273 N CA 0.245 53.319 53.050 0.040 0.000 0.884 273 N CB 1.804 40.305 38.487 0.025 0.000 1.332 273 N HN 0.230 nan 8.380 nan 0.000 0.498 274 G N -0.412 108.456 108.800 0.114 0.000 2.545 274 G HA2 -0.277 3.683 3.960 0.001 0.000 0.240 274 G HA3 -0.277 3.683 3.960 0.001 0.000 0.240 274 G C -0.584 174.480 174.900 0.273 0.000 1.172 274 G CA -0.401 44.859 45.100 0.267 0.000 0.949 274 G HN 0.109 nan 8.290 nan 0.000 0.574 275 V N 1.736 121.838 119.914 0.314 0.000 2.529 275 V HA 0.373 4.493 4.120 0.001 0.000 0.292 275 V C 1.458 177.606 176.094 0.091 0.000 1.028 275 V CA 1.801 64.212 62.300 0.186 0.000 1.074 275 V CB 1.284 33.139 31.823 0.053 0.000 0.958 275 V HN 0.879 nan 8.190 nan 0.000 0.481 276 E N 3.348 123.597 120.200 0.081 0.000 2.251 276 E HA 0.104 4.454 4.350 0.001 0.000 0.194 276 E C 0.609 177.231 176.600 0.036 0.000 0.964 276 E CA 0.503 56.932 56.400 0.048 0.000 0.868 276 E CB 0.477 30.204 29.700 0.044 0.000 0.828 276 E HN 0.798 nan 8.360 nan 0.000 0.481 277 E N -0.154 120.075 120.200 0.048 0.000 2.397 277 E HA 0.192 4.543 4.350 0.001 0.000 0.293 277 E C -1.340 175.293 176.600 0.055 0.000 0.930 277 E CA -0.571 55.853 56.400 0.040 0.000 0.793 277 E CB 0.790 30.511 29.700 0.036 0.000 1.259 277 E HN -0.014 nan 8.360 nan 0.000 0.406 278 R N 3.448 123.976 120.500 0.046 0.000 2.267 278 R HA 0.287 4.628 4.340 0.001 0.000 0.319 278 R C -0.158 176.182 176.300 0.068 0.000 1.067 278 R CA -0.076 56.062 56.100 0.063 0.000 0.936 278 R CB 0.862 31.192 30.300 0.050 0.000 1.006 278 R HN 0.255 nan 8.270 nan 0.000 0.452 279 K N 1.061 121.512 120.400 0.084 0.000 2.098 279 K HA 0.166 4.486 4.320 0.001 0.000 0.261 279 K C 0.151 176.806 176.600 0.093 0.000 0.987 279 K CA -0.519 55.815 56.287 0.078 0.000 0.916 279 K CB 1.605 34.151 32.500 0.077 0.000 1.039 279 K HN 0.368 nan 8.250 nan 0.000 0.455 280 S N 1.693 117.441 115.700 0.081 0.000 2.560 280 S HA 0.032 4.502 4.470 0.001 0.000 0.284 280 S C 1.327 175.990 174.600 0.105 0.000 1.327 280 S CA -0.643 57.611 58.200 0.091 0.000 1.055 280 S CB 0.098 63.340 63.200 0.070 0.000 0.868 280 S HN 0.611 nan 8.310 nan 0.000 0.506 281 I N 2.616 123.263 120.570 0.128 0.000 3.334 281 I HA 0.284 4.455 4.170 0.001 0.000 0.282 281 I C 1.214 177.391 176.117 0.099 0.000 1.313 281 I CA 0.235 61.610 61.300 0.126 0.000 1.396 281 I CB -1.603 36.483 38.000 0.145 0.000 1.054 281 I HN 0.854 nan 8.210 nan 0.000 0.495 282 G N 1.468 110.322 108.800 0.089 0.000 2.601 282 G HA2 -0.255 3.706 3.960 0.001 0.000 0.252 282 G HA3 -0.255 3.706 3.960 0.001 0.000 0.252 282 G C -0.097 174.848 174.900 0.075 0.000 1.294 282 G CA 0.016 45.161 45.100 0.075 0.000 0.912 282 G HN 0.406 nan 8.290 nan 0.000 0.574 283 T N 1.293 115.887 114.554 0.066 0.000 2.884 283 T HA 0.536 4.887 4.350 0.001 0.000 0.298 283 T C 0.597 175.340 174.700 0.071 0.000 0.998 283 T CA 0.226 62.365 62.100 0.065 0.000 1.124 283 T CB 0.562 69.464 68.868 0.057 0.000 0.931 283 T HN 0.578 nan 8.240 nan 0.000 0.531 284 L N 2.242 123.509 121.223 0.073 0.000 2.333 284 L HA 0.575 4.915 4.340 0.001 0.000 0.269 284 L C 0.754 177.674 176.870 0.084 0.000 1.010 284 L CA -1.094 53.794 54.840 0.080 0.000 0.818 284 L CB 2.052 44.157 42.059 0.078 0.000 1.306 284 L HN 0.708 nan 8.230 nan 0.000 0.430 285 S N 0.395 116.157 115.700 0.102 0.000 2.669 285 S HA 0.466 4.936 4.470 0.001 0.000 0.270 285 S C 1.045 175.716 174.600 0.119 0.000 1.225 285 S CA -0.061 58.205 58.200 0.110 0.000 0.991 285 S CB 1.660 64.936 63.200 0.127 0.000 0.987 285 S HN 0.723 nan 8.310 nan 0.000 0.552 286 A N 1.041 123.929 122.820 0.112 0.000 1.873 286 A HA -0.081 4.239 4.320 0.001 0.000 0.218 286 A C 1.868 179.514 177.584 0.103 0.000 1.193 286 A CA 1.992 54.084 52.037 0.092 0.000 0.629 286 A CB -1.390 17.661 19.000 0.086 0.000 0.826 286 A HN 0.988 nan 8.150 nan 0.000 0.447 287 F N 0.711 120.673 119.950 0.018 0.000 2.161 287 F HA -0.167 4.360 4.527 0.001 0.000 0.300 287 F C 2.163 177.968 175.800 0.009 0.000 1.089 287 F CA 2.239 60.245 58.000 0.010 0.000 1.282 287 F CB -0.291 38.711 39.000 0.004 0.000 1.010 287 F HN 0.391 nan 8.300 nan 0.000 0.485 288 E N -0.469 119.904 120.200 0.288 0.000 2.072 288 E HA -0.228 4.123 4.350 0.001 0.000 0.191 288 E C 2.191 178.822 176.600 0.053 0.000 0.985 288 E CA 1.363 57.875 56.400 0.186 0.000 0.801 288 E CB -0.148 29.650 29.700 0.164 0.000 0.750 288 E HN 0.583 nan 8.360 nan 0.000 0.452 289 Q N 0.098 119.922 119.800 0.040 0.000 2.172 289 Q HA -0.133 4.207 4.340 0.001 0.000 0.200 289 Q C 1.894 177.881 176.000 -0.021 0.000 0.964 289 Q CA 1.080 56.895 55.803 0.021 0.000 0.855 289 Q CB -0.059 28.701 28.738 0.037 0.000 0.918 289 Q HN 0.116 nan 8.270 nan 0.000 0.444 290 N N 0.586 119.240 118.700 -0.077 0.000 2.171 290 N HA -0.103 4.638 4.740 0.001 0.000 0.184 290 N C 1.525 176.932 175.510 -0.171 0.000 1.021 290 N CA 1.333 54.305 53.050 -0.129 0.000 0.854 290 N CB -0.086 38.288 38.487 -0.189 0.000 0.994 290 N HN 0.219 nan 8.380 nan 0.000 0.426 291 A N 0.075 122.747 122.820 -0.247 0.000 1.969 291 A HA -0.017 4.304 4.320 0.001 0.000 0.218 291 A C 2.053 179.595 177.584 -0.070 0.000 1.169 291 A CA 0.936 52.849 52.037 -0.207 0.000 0.635 291 A CB -0.686 18.183 19.000 -0.218 0.000 0.810 291 A HN 0.381 nan 8.150 nan 0.000 0.445 292 L N -0.031 121.172 121.223 -0.034 0.000 1.988 292 L HA -0.098 4.242 4.340 0.001 0.000 0.207 292 L C 2.157 179.045 176.870 0.030 0.000 1.071 292 L CA 2.317 57.163 54.840 0.010 0.000 0.744 292 L CB -0.822 41.232 42.059 -0.009 0.000 0.893 292 L HN 0.332 nan 8.230 nan 0.000 0.433 293 E N 0.058 120.272 120.200 0.023 0.000 2.118 293 E HA -0.161 4.190 4.350 0.001 0.000 0.195 293 E C 1.941 178.554 176.600 0.021 0.000 0.992 293 E CA 1.256 57.678 56.400 0.037 0.000 0.804 293 E CB -0.716 28.998 29.700 0.023 0.000 0.741 293 E HN 0.650 nan 8.360 nan 0.000 0.458 294 G N 0.800 109.594 108.800 -0.009 0.000 2.882 294 G HA2 -0.028 3.933 3.960 0.001 0.000 0.206 294 G HA3 -0.028 3.933 3.960 0.001 0.000 0.206 294 G C 1.379 176.279 174.900 -0.001 0.000 1.155 294 G CA 0.761 45.851 45.100 -0.016 0.000 0.800 294 G HN 0.324 nan 8.290 nan 0.000 0.524 295 M N -2.660 116.955 119.600 0.024 0.000 2.249 295 M HA 0.494 4.975 4.480 0.001 0.000 0.318 295 M C 1.417 177.764 176.300 0.077 0.000 0.930 295 M CA 0.139 55.462 55.300 0.039 0.000 1.080 295 M CB 0.261 32.883 32.600 0.035 0.000 1.797 295 M HN -0.135 nan 8.290 nan 0.000 0.619 296 L N 2.105 123.386 121.223 0.097 0.000 2.043 296 L HA -0.188 4.153 4.340 0.001 0.000 0.212 296 L C 1.966 178.897 176.870 0.102 0.000 1.075 296 L CA 1.980 56.898 54.840 0.130 0.000 0.752 296 L CB -1.065 41.071 42.059 0.128 0.000 0.891 296 L HN 0.419 nan 8.230 nan 0.000 0.432 297 D N -1.283 119.157 120.400 0.067 0.000 2.104 297 D HA -0.168 4.472 4.640 0.001 0.000 0.194 297 D C 2.021 178.352 176.300 0.051 0.000 0.994 297 D CA 1.913 55.944 54.000 0.051 0.000 0.830 297 D CB -0.110 40.709 40.800 0.031 0.000 0.959 297 D HN 0.322 nan 8.370 nan 0.000 0.452 298 T N 1.471 116.052 114.554 0.044 0.000 2.708 298 T HA -0.152 4.198 4.350 0.001 0.000 0.266 298 T C 1.961 176.695 174.700 0.056 0.000 1.037 298 T CA 0.518 62.639 62.100 0.034 0.000 1.146 298 T CB -0.352 68.527 68.868 0.018 0.000 0.865 298 T HN 0.007 nan 8.240 nan 0.000 0.435 299 L N 1.167 122.445 121.223 0.092 0.000 2.046 299 L HA -0.028 4.313 4.340 0.001 0.000 0.208 299 L C 2.213 179.176 176.870 0.156 0.000 1.077 299 L CA 1.784 56.707 54.840 0.139 0.000 0.747 299 L CB -0.433 41.752 42.059 0.211 0.000 0.896 299 L HN 0.124 nan 8.230 nan 0.000 0.432 300 K N -0.747 119.735 120.400 0.137 0.000 2.097 300 K HA -0.173 4.148 4.320 0.001 0.000 0.206 300 K C 2.085 178.743 176.600 0.096 0.000 1.049 300 K CA 1.350 57.713 56.287 0.126 0.000 0.933 300 K CB -0.125 32.434 32.500 0.099 0.000 0.717 300 K HN 0.334 nan 8.250 nan 0.000 0.442 301 K N 0.741 121.180 120.400 0.066 0.000 2.097 301 K HA -0.114 4.207 4.320 0.001 0.000 0.205 301 K C 1.578 178.197 176.600 0.031 0.000 1.050 301 K CA 1.256 57.565 56.287 0.036 0.000 0.938 301 K CB 0.005 32.511 32.500 0.009 0.000 0.718 301 K HN 0.123 nan 8.250 nan 0.000 0.442 302 D N 1.135 121.561 120.400 0.043 0.000 2.117 302 D HA -0.133 4.507 4.640 0.001 0.000 0.197 302 D C 1.927 178.277 176.300 0.083 0.000 0.987 302 D CA 1.085 55.106 54.000 0.036 0.000 0.829 302 D CB -0.188 40.638 40.800 0.043 0.000 0.961 302 D HN 0.185 nan 8.370 nan 0.000 0.460 303 I N 1.242 121.895 120.570 0.137 0.000 2.202 303 I HA -0.230 3.940 4.170 0.001 0.000 0.242 303 I C 2.565 178.770 176.117 0.146 0.000 1.091 303 I CA 0.942 62.347 61.300 0.176 0.000 1.368 303 I CB -0.327 37.837 38.000 0.274 0.000 1.058 303 I HN -0.092 nan 8.210 nan 0.000 0.410 304 A N 1.171 124.062 122.820 0.118 0.000 1.892 304 A HA -0.264 4.056 4.320 0.001 0.000 0.218 304 A C 2.297 179.939 177.584 0.098 0.000 1.188 304 A CA 1.942 54.038 52.037 0.097 0.000 0.631 304 A CB -0.997 18.044 19.000 0.068 0.000 0.822 304 A HN 0.408 nan 8.150 nan 0.000 0.447 305 L N 0.224 121.489 121.223 0.071 0.000 2.013 305 L HA -0.134 4.206 4.340 0.001 0.000 0.212 305 L C 2.362 179.352 176.870 0.200 0.000 1.073 305 L CA 2.679 57.561 54.840 0.069 0.000 0.753 305 L CB -1.236 40.778 42.059 -0.074 0.000 0.890 305 L HN 0.314 nan 8.230 nan 0.000 0.432 306 G N -1.612 107.300 108.800 0.188 0.000 2.433 306 G HA2 -0.280 3.680 3.960 0.001 0.000 0.216 306 G HA3 -0.280 3.680 3.960 0.001 0.000 0.216 306 G C 1.446 176.471 174.900 0.208 0.000 1.186 306 G CA 0.778 46.000 45.100 0.204 0.000 0.779 306 G HN 0.576 nan 8.290 nan 0.000 0.543 307 Q N 0.069 119.966 119.800 0.161 0.000 2.096 307 Q HA -0.113 4.228 4.340 0.001 0.000 0.204 307 Q C 2.482 178.564 176.000 0.137 0.000 0.982 307 Q CA 1.424 57.310 55.803 0.137 0.000 0.850 307 Q CB -0.155 28.656 28.738 0.123 0.000 0.901 307 Q HN 0.599 nan 8.270 nan 0.000 0.422 308 E N -0.094 120.195 120.200 0.149 0.000 2.204 308 E HA -0.180 4.170 4.350 0.001 0.000 0.195 308 E C 1.572 178.263 176.600 0.152 0.000 0.990 308 E CA 0.590 57.065 56.400 0.126 0.000 0.821 308 E CB -0.108 29.663 29.700 0.117 0.000 0.750 308 E HN 0.262 nan 8.360 nan 0.000 0.477 309 F N 0.561 120.566 119.950 0.091 0.000 2.186 309 F HA -0.188 4.339 4.527 0.001 0.000 0.299 309 F C 1.916 177.739 175.800 0.038 0.000 1.090 309 F CA 0.990 59.043 58.000 0.087 0.000 1.307 309 F CB 0.098 39.166 39.000 0.113 0.000 1.019 309 F HN -0.185 nan 8.300 nan 0.000 0.489 310 V N 0.113 120.086 119.914 0.099 0.000 2.341 310 V HA -0.194 3.926 4.120 0.001 0.000 0.240 310 V C 1.505 177.577 176.094 -0.037 0.000 1.035 310 V CA 1.996 64.300 62.300 0.007 0.000 1.033 310 V CB -0.759 31.102 31.823 0.064 0.000 0.678 310 V HN 0.261 nan 8.190 nan 0.000 0.464 311 N N -0.223 118.478 118.700 0.001 0.000 2.571 311 N HA 0.018 4.758 4.740 0.001 0.000 0.189 311 N C -0.109 175.389 175.510 -0.021 0.000 1.154 311 N CA -0.078 52.968 53.050 -0.007 0.000 0.907 311 N CB 0.122 38.616 38.487 0.013 0.000 0.977 311 N HN 0.333 nan 8.380 nan 0.000 0.449 312 K N 0.000 120.374 120.400 -0.043 0.000 2.780 312 K HA 0.000 4.320 4.320 0.001 0.000 0.191 312 K CA 0.000 56.256 56.287 -0.052 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