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_C 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 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 4.013 124.413 120.400 -0.001 0.000 2.265 2 K HA 0.718 5.037 4.320 -0.001 0.000 0.267 2 K C -1.903 174.700 176.600 0.005 0.000 0.994 2 K CA -0.581 55.709 56.287 0.006 0.000 0.860 2 K CB 1.595 34.101 32.500 0.010 0.000 1.099 2 K HN 0.572 nan 8.250 nan 0.000 0.448 3 V N 3.229 123.149 119.914 0.010 0.000 2.417 3 V HA 0.578 4.697 4.120 -0.001 0.000 0.291 3 V C -0.389 175.724 176.094 0.032 0.000 1.024 3 V CA -0.816 61.491 62.300 0.012 0.000 0.861 3 V CB 1.319 33.142 31.823 0.001 0.000 0.985 3 V HN 0.920 nan 8.190 nan 0.000 0.436 4 A N 4.664 127.506 122.820 0.037 0.000 2.318 4 A HA 0.841 5.161 4.320 -0.001 0.000 0.324 4 A C -0.869 176.756 177.584 0.069 0.000 1.170 4 A CA -0.532 51.539 52.037 0.057 0.000 0.810 4 A CB 1.590 20.615 19.000 0.042 0.000 1.198 4 A HN 0.654 nan 8.150 nan 0.000 0.484 5 V N 4.351 124.319 119.914 0.089 0.000 2.326 5 V HA 0.277 4.396 4.120 -0.001 0.000 0.281 5 V C -0.356 175.809 176.094 0.117 0.000 1.015 5 V CA -0.213 62.138 62.300 0.085 0.000 0.823 5 V CB 0.976 32.837 31.823 0.064 0.000 1.009 5 V HN 0.755 nan 8.190 nan 0.000 0.436 6 L N 4.404 125.700 121.223 0.121 0.000 2.290 6 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 6 L C 1.198 178.119 176.870 0.084 0.000 1.078 6 L CA 0.008 54.946 54.840 0.163 0.000 0.815 6 L CB 0.830 42.992 42.059 0.171 0.000 1.162 6 L HN 0.892 nan 8.230 nan 0.000 0.435 7 G N 2.281 111.102 108.800 0.035 0.000 2.204 7 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 7 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 7 G C 0.812 175.703 174.900 -0.016 0.000 1.062 7 G CA 0.162 45.251 45.100 -0.020 0.000 0.798 7 G HN 0.871 nan 8.290 nan 0.000 0.496 8 A N -0.403 122.411 122.820 -0.009 0.000 2.015 8 A HA 0.436 4.756 4.320 -0.001 0.000 0.219 8 A C 2.633 180.204 177.584 -0.022 0.000 1.163 8 A CA 2.049 54.085 52.037 -0.002 0.000 0.646 8 A CB -0.364 18.648 19.000 0.020 0.000 0.806 8 A HN 1.888 nan 8.150 nan 0.000 0.448 9 A N -0.229 122.565 122.820 -0.044 0.000 2.209 9 A HA 0.401 4.721 4.320 -0.001 0.000 0.212 9 A C 1.457 179.020 177.584 -0.036 0.000 1.158 9 A CA 0.783 52.793 52.037 -0.046 0.000 0.742 9 A CB -0.928 18.033 19.000 -0.064 0.000 0.790 9 A HN 0.657 nan 8.150 nan 0.000 0.472 10 G N -1.887 106.895 108.800 -0.030 0.000 2.651 10 G HA2 0.384 4.343 3.960 -0.001 0.000 0.260 10 G HA3 0.384 4.343 3.960 -0.001 0.000 0.260 10 G C 1.119 176.009 174.900 -0.016 0.000 1.216 10 G CA -0.001 45.085 45.100 -0.023 0.000 0.913 10 G HN 0.382 nan 8.290 nan 0.000 0.535 11 G N -0.555 108.237 108.800 -0.013 0.000 2.440 11 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 11 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 11 G C 1.645 176.541 174.900 -0.007 0.000 1.154 11 G CA 0.947 46.041 45.100 -0.010 0.000 0.767 11 G HN 0.501 nan 8.290 nan 0.000 0.552 12 I N 1.060 121.627 120.570 -0.005 0.000 2.286 12 I HA -0.017 4.153 4.170 -0.001 0.000 0.245 12 I C 3.093 179.210 176.117 -0.000 0.000 1.104 12 I CA 0.825 62.124 61.300 -0.002 0.000 1.397 12 I CB -0.472 37.527 38.000 -0.002 0.000 1.072 12 I HN 0.244 nan 8.210 nan 0.000 0.417 13 G N 0.122 108.921 108.800 -0.002 0.000 2.446 13 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 13 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 13 G C 1.574 176.473 174.900 -0.000 0.000 1.168 13 G CA 0.488 45.589 45.100 0.002 0.000 0.771 13 G HN 0.373 nan 8.290 nan 0.000 0.551 14 Q N 0.083 119.878 119.800 -0.007 0.000 2.050 14 Q HA -0.052 4.288 4.340 -0.001 0.000 0.202 14 Q C 3.060 179.057 176.000 -0.006 0.000 0.980 14 Q CA 1.275 57.072 55.803 -0.009 0.000 0.840 14 Q CB -0.289 28.441 28.738 -0.014 0.000 0.898 14 Q HN 0.482 nan 8.270 nan 0.000 0.424 15 A N 0.749 123.566 122.820 -0.004 0.000 1.933 15 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 15 A C 2.008 179.593 177.584 0.001 0.000 1.175 15 A CA 1.180 53.216 52.037 -0.002 0.000 0.628 15 A CB -0.490 18.509 19.000 -0.001 0.000 0.814 15 A HN 0.350 nan 8.150 nan 0.000 0.444 16 L N -0.610 120.615 121.223 0.004 0.000 2.095 16 L HA 0.115 4.455 4.340 -0.001 0.000 0.204 16 L C 2.598 179.473 176.870 0.008 0.000 1.080 16 L CA 1.965 56.810 54.840 0.009 0.000 0.759 16 L CB -0.679 41.389 42.059 0.015 0.000 0.914 16 L HN 0.292 nan 8.230 nan 0.000 0.439 17 A N -0.472 122.351 122.820 0.006 0.000 1.933 17 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 17 A C 2.214 179.799 177.584 0.001 0.000 1.175 17 A CA 1.837 53.877 52.037 0.006 0.000 0.628 17 A CB -0.969 18.034 19.000 0.003 0.000 0.814 17 A HN 0.502 nan 8.150 nan 0.000 0.444 18 L N -0.142 121.080 121.223 -0.002 0.000 1.994 18 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 18 L C 2.192 179.062 176.870 -0.001 0.000 1.071 18 L CA 1.859 56.697 54.840 -0.003 0.000 0.745 18 L CB -0.520 41.537 42.059 -0.003 0.000 0.892 18 L HN 0.386 nan 8.230 nan 0.000 0.431 19 L N -1.335 119.888 121.223 -0.000 0.000 2.217 19 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 19 L C 2.440 179.308 176.870 -0.003 0.000 1.107 19 L CA 0.724 55.563 54.840 -0.001 0.000 0.783 19 L CB -0.510 41.548 42.059 -0.000 0.000 0.919 19 L HN 0.320 nan 8.230 nan 0.000 0.442 20 L N -0.526 120.696 121.223 -0.002 0.000 2.068 20 L HA -0.121 4.219 4.340 -0.001 0.000 0.204 20 L C 2.741 179.609 176.870 -0.003 0.000 1.076 20 L CA 0.764 55.601 54.840 -0.004 0.000 0.753 20 L CB -0.470 41.588 42.059 -0.001 0.000 0.910 20 L HN 0.159 nan 8.230 nan 0.000 0.439 21 K N 0.088 120.487 120.400 -0.000 0.000 2.113 21 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 21 K C 1.817 178.418 176.600 0.001 0.000 1.047 21 K CA 1.775 58.062 56.287 0.001 0.000 0.928 21 K CB -0.269 32.231 32.500 0.001 0.000 0.716 21 K HN 0.265 nan 8.250 nan 0.000 0.446 22 T N 0.336 114.890 114.554 -0.000 0.000 3.057 22 T HA 0.072 4.422 4.350 -0.001 0.000 0.254 22 T C 1.397 176.095 174.700 -0.003 0.000 1.094 22 T CA 0.518 62.618 62.100 -0.000 0.000 1.088 22 T CB 0.300 69.168 68.868 0.001 0.000 0.934 22 T HN 0.324 nan 8.240 nan 0.000 0.497 23 Q N -0.274 119.522 119.800 -0.006 0.000 2.322 23 Q HA 0.346 4.686 4.340 -0.001 0.000 0.250 23 Q C 0.209 176.200 176.000 -0.015 0.000 0.853 23 Q CA -0.166 55.630 55.803 -0.010 0.000 0.951 23 Q CB 0.587 29.318 28.738 -0.012 0.000 1.114 23 Q HN 0.383 nan 8.270 nan 0.000 0.523 24 L N 3.178 124.392 121.223 -0.015 0.000 2.506 24 L HA 0.067 4.407 4.340 -0.001 0.000 0.281 24 L C -2.032 174.828 176.870 -0.015 0.000 1.228 24 L CA -1.361 53.468 54.840 -0.019 0.000 0.850 24 L CB -0.098 41.952 42.059 -0.015 0.000 1.110 24 L HN -0.125 nan 8.230 nan 0.000 0.496 25 P HA 0.033 nan 4.420 nan 0.000 0.269 25 P C -0.646 176.648 177.300 -0.010 0.000 1.215 25 P CA -0.154 62.937 63.100 -0.015 0.000 0.780 25 P CB 0.559 32.247 31.700 -0.019 0.000 0.898 26 S N 1.265 116.960 115.700 -0.007 0.000 2.563 26 S HA 0.302 4.772 4.470 -0.001 0.000 0.284 26 S C 1.589 176.188 174.600 -0.003 0.000 1.331 26 S CA 1.017 59.215 58.200 -0.003 0.000 1.047 26 S CB -0.323 62.875 63.200 -0.003 0.000 0.859 26 S HN 0.922 nan 8.310 nan 0.000 0.514 27 G N 1.638 110.438 108.800 0.000 0.000 2.268 27 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.240 27 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.240 27 G C 0.286 175.187 174.900 0.002 0.000 1.010 27 G CA 0.135 45.235 45.100 0.001 0.000 0.618 27 G HN 1.265 nan 8.290 nan 0.000 0.516 28 S N 0.104 115.804 115.700 -0.001 0.000 2.585 28 S HA 0.573 5.042 4.470 -0.001 0.000 0.273 28 S C -0.029 174.575 174.600 0.007 0.000 1.339 28 S CA 0.400 58.599 58.200 -0.001 0.000 1.028 28 S CB 2.344 65.539 63.200 -0.007 0.000 0.906 28 S HN 0.684 nan 8.310 nan 0.000 0.528 29 E N 0.082 120.289 120.200 0.011 0.000 2.212 29 E HA 0.622 4.971 4.350 -0.001 0.000 0.270 29 E C -1.639 174.977 176.600 0.026 0.000 0.956 29 E CA -0.959 55.454 56.400 0.022 0.000 0.825 29 E CB 1.206 30.923 29.700 0.028 0.000 1.167 29 E HN 0.557 nan 8.360 nan 0.000 0.400 30 L N 2.149 123.394 121.223 0.038 0.000 2.438 30 L HA 0.488 4.827 4.340 -0.001 0.000 0.270 30 L C -1.534 175.380 176.870 0.074 0.000 0.972 30 L CA -0.168 54.698 54.840 0.044 0.000 0.831 30 L CB 2.142 44.219 42.059 0.029 0.000 1.273 30 L HN 0.418 nan 8.230 nan 0.000 0.405 31 S N 4.642 120.400 115.700 0.096 0.000 2.500 31 S HA 0.819 5.289 4.470 -0.001 0.000 0.301 31 S C -1.158 173.539 174.600 0.163 0.000 1.092 31 S CA -0.425 57.873 58.200 0.164 0.000 1.030 31 S CB 1.519 64.835 63.200 0.193 0.000 1.031 31 S HN 0.431 nan 8.310 nan 0.000 0.483 32 L N 3.493 124.831 121.223 0.192 0.000 2.329 32 L HA 0.617 4.957 4.340 -0.001 0.000 0.279 32 L C -0.867 176.167 176.870 0.274 0.000 1.014 32 L CA -0.480 54.459 54.840 0.165 0.000 0.814 32 L CB 1.078 43.182 42.059 0.075 0.000 1.257 32 L HN 0.715 nan 8.230 nan 0.000 0.424 33 Y N 2.812 123.172 120.300 0.100 0.000 2.524 33 Y HA 0.715 5.265 4.550 -0.001 0.000 0.347 33 Y C -1.432 174.505 175.900 0.061 0.000 1.005 33 Y CA -0.987 57.176 58.100 0.106 0.000 1.025 33 Y CB 1.859 40.374 38.460 0.093 0.000 1.275 33 Y HN 0.662 nan 8.280 nan 0.000 0.460 34 D N 4.858 124.677 120.400 -0.968 0.000 2.625 34 D HA 0.068 4.708 4.640 -0.001 0.000 0.203 34 D C 0.639 176.566 176.300 -0.621 0.000 1.230 34 D CA -0.132 53.467 54.000 -0.668 0.000 0.784 34 D CB 0.854 41.496 40.800 -0.263 0.000 1.936 34 D HN 0.741 nan 8.370 nan 0.000 0.522 35 I N 0.563 120.854 120.570 -0.466 0.000 2.300 35 I HA -0.080 4.089 4.170 -0.001 0.000 0.252 35 I C 1.161 177.194 176.117 -0.140 0.000 1.119 35 I CA 0.985 62.148 61.300 -0.228 0.000 1.384 35 I CB -0.524 37.417 38.000 -0.098 0.000 1.062 35 I HN 0.350 nan 8.210 nan 0.000 0.426 36 A N 3.207 125.946 122.820 -0.135 0.000 2.548 36 A HA 0.176 4.496 4.320 -0.001 0.000 0.247 36 A C -0.783 176.755 177.584 -0.077 0.000 1.067 36 A CA -0.813 51.172 52.037 -0.086 0.000 0.757 36 A CB -0.492 18.462 19.000 -0.077 0.000 0.996 36 A HN 0.331 nan 8.150 nan 0.000 0.504 37 P HA -0.161 nan 4.420 nan 0.000 0.217 37 P C 1.353 178.628 177.300 -0.041 0.000 1.148 37 P CA 1.450 64.529 63.100 -0.035 0.000 0.828 37 P CB -0.109 31.578 31.700 -0.022 0.000 0.783 38 V N 0.355 120.243 119.914 -0.045 0.000 2.828 38 V HA -0.199 3.920 4.120 -0.001 0.000 0.260 38 V C 2.530 178.591 176.094 -0.055 0.000 1.101 38 V CA 2.255 64.528 62.300 -0.045 0.000 1.123 38 V CB -2.157 29.641 31.823 -0.042 0.000 0.704 38 V HN 0.202 nan 8.190 nan 0.000 0.493 39 T N 1.146 115.662 114.554 -0.063 0.000 2.624 39 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 39 T C 0.215 174.875 174.700 -0.067 0.000 1.041 39 T CA 2.201 64.262 62.100 -0.065 0.000 1.159 39 T CB -1.514 67.305 68.868 -0.081 0.000 0.863 39 T HN 0.541 nan 8.240 nan 0.000 0.434 40 P HA -0.067 nan 4.420 nan 0.000 0.218 40 P C 1.768 179.005 177.300 -0.105 0.000 1.148 40 P CA 1.461 64.493 63.100 -0.113 0.000 0.822 40 P CB -0.535 31.096 31.700 -0.115 0.000 0.784 41 G N 0.239 108.989 108.800 -0.083 0.000 2.403 41 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 41 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 41 G C 1.731 176.575 174.900 -0.094 0.000 1.154 41 G CA 0.413 45.462 45.100 -0.084 0.000 0.784 41 G HN 0.156 nan 8.290 nan 0.000 0.538 42 V N 1.524 121.392 119.914 -0.078 0.000 2.392 42 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 42 V C 3.279 179.322 176.094 -0.084 0.000 1.059 42 V CA 2.022 64.279 62.300 -0.072 0.000 1.051 42 V CB -0.705 31.086 31.823 -0.053 0.000 0.658 42 V HN 0.473 nan 8.190 nan 0.000 0.455 43 A N -0.318 122.449 122.820 -0.089 0.000 1.898 43 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 43 A C 2.381 179.886 177.584 -0.133 0.000 1.181 43 A CA 1.866 53.847 52.037 -0.092 0.000 0.620 43 A CB -0.620 18.322 19.000 -0.097 0.000 0.819 43 A HN 0.327 nan 8.150 nan 0.000 0.442 44 V N 0.980 120.795 119.914 -0.164 0.000 2.287 44 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 44 V C 2.477 178.308 176.094 -0.439 0.000 1.053 44 V CA 2.380 64.533 62.300 -0.245 0.000 1.027 44 V CB -0.816 30.890 31.823 -0.195 0.000 0.646 44 V HN 0.688 nan 8.190 nan 0.000 0.447 45 D N 0.221 120.434 120.400 -0.313 0.000 2.133 45 D HA -0.194 4.445 4.640 -0.001 0.000 0.195 45 D C 1.965 178.127 176.300 -0.230 0.000 0.997 45 D CA 1.679 55.507 54.000 -0.286 0.000 0.840 45 D CB -0.159 40.560 40.800 -0.134 0.000 0.947 45 D HN 0.432 nan 8.370 nan 0.000 0.452 46 L N 0.384 121.514 121.223 -0.155 0.000 2.179 46 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 46 L C 2.570 179.407 176.870 -0.056 0.000 1.096 46 L CA 0.953 55.747 54.840 -0.078 0.000 0.779 46 L CB -0.346 41.683 42.059 -0.050 0.000 0.922 46 L HN 0.052 nan 8.230 nan 0.000 0.443 47 S N -1.734 113.907 115.700 -0.098 0.000 2.469 47 S HA -0.218 4.251 4.470 -0.001 0.000 0.238 47 S C 1.495 176.166 174.600 0.118 0.000 0.998 47 S CA 0.918 59.111 58.200 -0.012 0.000 0.957 47 S CB -0.810 62.377 63.200 -0.023 0.000 0.764 47 S HN 0.568 nan 8.310 nan 0.000 0.514 48 H N 0.086 119.149 119.070 -0.011 0.000 2.547 48 H HA 0.355 4.911 4.556 -0.001 0.000 0.266 48 H C -0.000 175.324 175.328 -0.007 0.000 0.988 48 H CA -0.249 55.793 56.048 -0.009 0.000 1.147 48 H CB 0.067 29.823 29.762 -0.010 0.000 1.365 48 H HN 0.399 nan 8.280 nan 0.000 0.589 49 I N 3.342 123.975 120.570 0.105 0.000 2.342 49 I HA 0.106 4.275 4.170 -0.001 0.000 0.291 49 I C -2.033 174.108 176.117 0.040 0.000 1.010 49 I CA -2.251 59.083 61.300 0.056 0.000 1.308 49 I CB 1.396 39.416 38.000 0.033 0.000 1.400 49 I HN -0.135 nan 8.210 nan 0.000 0.488 50 P HA 0.084 nan 4.420 nan 0.000 0.256 50 P C -0.686 176.622 177.300 0.013 0.000 1.688 50 P CA 0.003 63.114 63.100 0.018 0.000 1.162 50 P CB -0.453 31.253 31.700 0.010 0.000 1.870 51 T N -1.832 112.730 114.554 0.014 0.000 2.900 51 T HA 0.627 4.977 4.350 -0.001 0.000 0.303 51 T C 0.185 174.891 174.700 0.009 0.000 1.142 51 T CA -1.037 61.069 62.100 0.009 0.000 1.007 51 T CB 1.809 70.681 68.868 0.007 0.000 1.156 51 T HN 0.037 nan 8.240 nan 0.000 0.490 52 A N 1.640 124.463 122.820 0.006 0.000 3.033 52 A HA 0.570 4.890 4.320 -0.001 0.000 0.250 52 A C 0.066 177.654 177.584 0.007 0.000 1.633 52 A CA -0.432 51.609 52.037 0.006 0.000 1.290 52 A CB -0.997 18.005 19.000 0.004 0.000 1.048 52 A HN 0.755 nan 8.150 nan 0.000 0.648 53 V N 1.437 121.356 119.914 0.009 0.000 2.409 53 V HA 0.203 4.322 4.120 -0.001 0.000 0.290 53 V C 0.236 176.338 176.094 0.013 0.000 1.017 53 V CA -0.991 61.315 62.300 0.009 0.000 0.841 53 V CB 1.582 33.409 31.823 0.007 0.000 1.003 53 V HN 0.512 nan 8.190 nan 0.000 0.426 54 K N 4.079 124.489 120.400 0.017 0.000 2.382 54 K HA 0.483 4.802 4.320 -0.001 0.000 0.275 54 K C -0.864 175.750 176.600 0.024 0.000 1.009 54 K CA -0.034 56.265 56.287 0.021 0.000 0.970 54 K CB 1.222 33.737 32.500 0.026 0.000 0.934 54 K HN 0.656 nan 8.250 nan 0.000 0.479 55 I N 3.042 123.623 120.570 0.018 0.000 2.607 55 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 55 I C -1.298 174.815 176.117 -0.005 0.000 1.129 55 I CA -0.575 60.734 61.300 0.015 0.000 1.042 55 I CB 1.433 39.434 38.000 0.001 0.000 1.242 55 I HN 0.480 nan 8.210 nan 0.000 0.421 56 K N 4.803 125.209 120.400 0.010 0.000 2.385 56 K HA 0.754 5.074 4.320 -0.001 0.000 0.248 56 K C -0.704 175.822 176.600 -0.123 0.000 0.955 56 K CA -0.925 55.307 56.287 -0.092 0.000 0.816 56 K CB 2.326 34.804 32.500 -0.036 0.000 1.250 56 K HN 0.669 nan 8.250 nan 0.000 0.434 57 G N 1.660 110.261 108.800 -0.332 0.000 2.530 57 G HA2 0.683 4.643 3.960 -0.001 0.000 0.316 57 G HA3 0.683 4.643 3.960 -0.001 0.000 0.316 57 G C -1.380 173.266 174.900 -0.423 0.000 1.298 57 G CA -0.394 44.582 45.100 -0.207 0.000 0.948 57 G HN 0.314 nan 8.290 nan 0.000 0.486 58 F N 0.735 120.749 119.950 0.107 0.000 2.546 58 F HA 0.754 5.281 4.527 0.000 0.000 0.320 58 F C 0.614 176.526 175.800 0.188 0.000 1.076 58 F CA -0.638 57.459 58.000 0.162 0.000 0.928 58 F CB 2.820 41.944 39.000 0.208 0.000 1.189 58 F HN 0.524 nan 8.300 nan 0.000 0.465 59 S N 0.410 116.302 115.700 0.320 0.000 2.823 59 S HA 0.928 5.398 4.470 -0.001 0.000 0.316 59 S C -0.146 174.627 174.600 0.287 0.000 1.116 59 S CA 0.149 58.441 58.200 0.153 0.000 0.911 59 S CB 1.442 64.668 63.200 0.043 0.000 1.276 59 S HN 1.503 nan 8.310 nan 0.000 0.565 60 G N 0.842 109.740 108.800 0.164 0.000 2.526 60 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.250 60 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.250 60 G C -0.154 174.889 174.900 0.238 0.000 1.289 60 G CA 0.263 45.474 45.100 0.186 0.000 0.947 60 G HN 0.643 nan 8.290 nan 0.000 0.517 61 E N -0.365 119.946 120.200 0.186 0.000 2.364 61 E HA 0.097 4.446 4.350 -0.001 0.000 0.196 61 E C 0.140 176.832 176.600 0.153 0.000 0.990 61 E CA 0.106 56.608 56.400 0.171 0.000 0.886 61 E CB 0.500 30.254 29.700 0.090 0.000 0.866 61 E HN 0.397 nan 8.360 nan 0.000 0.493 62 D N -0.419 120.032 120.400 0.085 0.000 2.168 62 D HA 0.282 4.922 4.640 -0.001 0.000 0.246 62 D C -0.029 176.075 176.300 -0.327 0.000 1.050 62 D CA -0.212 53.744 54.000 -0.074 0.000 0.857 62 D CB 1.866 42.630 40.800 -0.059 0.000 1.169 62 D HN -0.013 nan 8.370 nan 0.000 0.453 63 A N 2.772 125.255 122.820 -0.562 0.000 2.169 63 A HA 0.029 4.349 4.320 -0.001 0.000 0.210 63 A C 1.893 179.154 177.584 -0.539 0.000 1.168 63 A CA 0.499 51.962 52.037 -0.956 0.000 0.813 63 A CB -0.156 18.287 19.000 -0.928 0.000 0.861 63 A HN 0.673 nan 8.150 nan 0.000 0.481 64 T N 2.022 116.366 114.554 -0.350 0.000 2.616 64 T HA -0.209 4.141 4.350 -0.001 0.000 0.261 64 T C -0.148 174.343 174.700 -0.349 0.000 1.105 64 T CA 2.414 64.351 62.100 -0.272 0.000 1.159 64 T CB -1.502 67.252 68.868 -0.190 0.000 0.856 64 T HN 0.546 nan 8.240 nan 0.000 0.449 65 P HA -0.000 nan 4.420 nan 0.000 0.221 65 P C 1.008 177.719 177.300 -0.981 0.000 1.145 65 P CA 1.576 64.207 63.100 -0.782 0.000 0.795 65 P CB -0.091 30.961 31.700 -1.080 0.000 0.775 66 A N -0.602 121.787 122.820 -0.719 0.000 1.973 66 A HA 0.150 4.470 4.320 -0.001 0.000 0.210 66 A C 2.237 179.722 177.584 -0.165 0.000 1.200 66 A CA 0.261 52.094 52.037 -0.340 0.000 0.707 66 A CB -0.943 18.002 19.000 -0.092 0.000 0.862 66 A HN 0.097 nan 8.150 nan 0.000 0.461 67 L N -0.213 120.893 121.223 -0.195 0.000 2.341 67 L HA 0.064 4.403 4.340 -0.001 0.000 0.214 67 L C 0.817 177.631 176.870 -0.094 0.000 1.115 67 L CA -0.058 54.714 54.840 -0.114 0.000 0.820 67 L CB -0.313 41.675 42.059 -0.118 0.000 0.944 67 L HN 0.282 nan 8.230 nan 0.000 0.452 68 E N 0.949 121.073 120.200 -0.127 0.000 2.568 68 E HA 0.022 4.371 4.350 -0.001 0.000 0.262 68 E C 1.232 177.799 176.600 -0.055 0.000 0.961 68 E CA 0.917 57.261 56.400 -0.093 0.000 0.945 68 E CB 0.291 29.924 29.700 -0.112 0.000 0.924 68 E HN 0.308 nan 8.360 nan 0.000 0.467 69 G N 2.681 111.459 108.800 -0.037 0.000 2.244 69 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.274 69 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.274 69 G C 0.443 175.336 174.900 -0.013 0.000 1.002 69 G CA 0.514 45.602 45.100 -0.020 0.000 0.740 69 G HN 0.841 nan 8.290 nan 0.000 0.516 70 A N -0.876 121.934 122.820 -0.015 0.000 2.386 70 A HA 0.577 4.897 4.320 -0.001 0.000 0.248 70 A C 1.092 178.677 177.584 0.001 0.000 1.082 70 A CA 0.710 52.744 52.037 -0.005 0.000 0.789 70 A CB 0.460 19.457 19.000 -0.004 0.000 1.025 70 A HN 0.205 nan 8.150 nan 0.000 0.490 71 D N -0.272 120.130 120.400 0.003 0.000 2.597 71 D HA 0.165 4.805 4.640 -0.001 0.000 0.261 71 D C -0.180 176.125 176.300 0.008 0.000 1.023 71 D CA 0.937 54.939 54.000 0.003 0.000 0.927 71 D CB 0.532 41.328 40.800 -0.006 0.000 1.168 71 D HN 0.256 nan 8.370 nan 0.000 0.491 72 V N 1.768 121.683 119.914 0.002 0.000 2.555 72 V HA 0.448 4.568 4.120 -0.001 0.000 0.302 72 V C -0.207 175.902 176.094 0.025 0.000 1.038 72 V CA -0.745 61.556 62.300 0.003 0.000 0.887 72 V CB 2.671 34.471 31.823 -0.037 0.000 0.991 72 V HN -0.219 nan 8.190 nan 0.000 0.434 73 V N 6.081 126.026 119.914 0.052 0.000 2.443 73 V HA 0.469 4.588 4.120 -0.001 0.000 0.293 73 V C -0.514 175.632 176.094 0.086 0.000 1.021 73 V CA -0.361 61.977 62.300 0.063 0.000 0.848 73 V CB 1.726 33.587 31.823 0.064 0.000 0.998 73 V HN 0.664 nan 8.190 nan 0.000 0.424 74 L N 6.181 127.451 121.223 0.078 0.000 2.276 74 L HA 0.583 4.923 4.340 -0.001 0.000 0.286 74 L C -0.448 176.469 176.870 0.078 0.000 1.024 74 L CA -0.316 54.578 54.840 0.091 0.000 0.826 74 L CB 1.536 43.644 42.059 0.083 0.000 1.211 74 L HN 0.485 nan 8.230 nan 0.000 0.422 75 I N 2.847 123.462 120.570 0.074 0.000 2.312 75 I HA 0.135 4.304 4.170 -0.001 0.000 0.291 75 I C 0.792 176.930 176.117 0.034 0.000 1.031 75 I CA 0.186 61.521 61.300 0.058 0.000 1.293 75 I CB 1.483 39.516 38.000 0.054 0.000 1.403 75 I HN 0.688 nan 8.210 nan 0.000 0.484 76 S N 3.740 119.458 115.700 0.030 0.000 2.900 76 S HA 0.400 4.869 4.470 -0.001 0.000 0.253 76 S C 0.439 175.040 174.600 0.003 0.000 1.029 76 S CA -0.521 57.685 58.200 0.011 0.000 1.096 76 S CB 0.445 63.652 63.200 0.012 0.000 1.067 76 S HN 0.606 nan 8.310 nan 0.000 0.610 77 A N 0.845 123.670 122.820 0.010 0.000 2.406 77 A HA 0.806 5.125 4.320 -0.001 0.000 0.243 77 A C 1.087 178.662 177.584 -0.016 0.000 1.082 77 A CA 0.423 52.460 52.037 -0.000 0.000 0.786 77 A CB -0.326 18.686 19.000 0.020 0.000 1.029 77 A HN 1.640 nan 8.150 nan 0.000 0.495 78 G N -1.376 107.410 108.800 -0.023 0.000 2.240 78 G HA2 0.506 4.465 3.960 -0.001 0.000 0.199 78 G HA3 0.506 4.465 3.960 -0.001 0.000 0.199 78 G C -0.587 174.296 174.900 -0.029 0.000 1.342 78 G CA 0.437 45.517 45.100 -0.033 0.000 1.145 78 G HN 2.364 nan 8.290 nan 0.000 0.477 79 V N -3.337 116.560 119.914 -0.029 0.000 2.932 79 V HA 0.875 4.994 4.120 -0.001 0.000 0.307 79 V C 0.725 176.808 176.094 -0.018 0.000 1.147 79 V CA 0.399 62.686 62.300 -0.022 0.000 0.951 79 V CB 0.883 32.694 31.823 -0.019 0.000 1.031 79 V HN 2.497 nan 8.190 nan 0.000 0.426 80 A N 3.091 125.903 122.820 -0.013 0.000 1.911 80 A HA 0.577 4.896 4.320 -0.001 0.000 0.212 80 A C 0.930 178.509 177.584 -0.008 0.000 1.189 80 A CA 1.276 53.307 52.037 -0.010 0.000 0.639 80 A CB 0.013 19.008 19.000 -0.008 0.000 0.839 80 A HN 1.464 nan 8.150 nan 0.000 0.449 81 R N -0.714 119.781 120.500 -0.007 0.000 3.737 81 R HA 0.343 4.682 4.340 -0.001 0.000 0.240 81 R C -2.193 174.104 176.300 -0.005 0.000 1.044 81 R CA -0.309 55.788 56.100 -0.005 0.000 1.164 81 R CB -0.292 30.005 30.300 -0.005 0.000 1.244 81 R HN 0.164 nan 8.270 nan 0.000 0.537 82 K N 2.685 123.083 120.400 -0.003 0.000 2.375 82 K HA 0.565 4.885 4.320 -0.001 0.000 0.249 82 K C -2.403 174.197 176.600 -0.000 0.000 0.942 82 K CA -2.050 54.235 56.287 -0.002 0.000 0.806 82 K CB 2.787 35.286 32.500 -0.002 0.000 1.227 82 K HN 0.477 nan 8.250 nan 0.000 0.430 83 P HA -0.005 nan 4.420 nan 0.000 0.267 83 P C 0.448 177.749 177.300 0.002 0.000 1.209 83 P CA 0.625 63.725 63.100 0.000 0.000 0.763 83 P CB 0.787 32.487 31.700 -0.000 0.000 0.816 84 G N 2.515 111.317 108.800 0.003 0.000 2.254 84 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.225 84 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.225 84 G C 0.122 175.025 174.900 0.006 0.000 1.003 84 G CA -0.173 44.930 45.100 0.004 0.000 0.622 84 G HN 0.501 nan 8.290 nan 0.000 0.507 85 M N 2.079 121.683 119.600 0.007 0.000 2.409 85 M HA 0.503 4.983 4.480 -0.001 0.000 0.329 85 M C 0.011 176.316 176.300 0.009 0.000 1.180 85 M CA -0.579 54.727 55.300 0.010 0.000 1.053 85 M CB 1.242 33.849 32.600 0.012 0.000 1.586 85 M HN 0.451 nan 8.290 nan 0.000 0.461 86 D N 1.288 121.696 120.400 0.013 0.000 2.621 86 D HA 0.354 4.994 4.640 -0.001 0.000 0.255 86 D C 0.411 176.720 176.300 0.016 0.000 1.122 86 D CA -0.656 53.350 54.000 0.010 0.000 1.096 86 D CB 0.739 41.542 40.800 0.006 0.000 1.282 86 D HN 0.549 nan 8.370 nan 0.000 0.619 87 R N -0.009 120.496 120.500 0.009 0.000 2.140 87 R HA -0.205 4.134 4.340 -0.001 0.000 0.250 87 R C 2.349 178.674 176.300 0.041 0.000 1.150 87 R CA 2.395 58.503 56.100 0.013 0.000 0.966 87 R CB -0.826 29.468 30.300 -0.011 0.000 0.869 87 R HN 0.628 nan 8.270 nan 0.000 0.445 88 S N 1.221 116.942 115.700 0.035 0.000 2.356 88 S HA -0.187 4.283 4.470 -0.001 0.000 0.223 88 S C 1.567 176.239 174.600 0.119 0.000 1.032 88 S CA 1.501 59.742 58.200 0.068 0.000 1.005 88 S CB -0.341 62.884 63.200 0.041 0.000 0.867 88 S HN 0.228 nan 8.310 nan 0.000 0.449 89 D N 1.511 121.956 120.400 0.074 0.000 2.117 89 D HA -0.044 4.596 4.640 -0.001 0.000 0.197 89 D C 1.967 178.298 176.300 0.052 0.000 0.987 89 D CA 0.955 54.992 54.000 0.061 0.000 0.829 89 D CB -0.497 40.325 40.800 0.036 0.000 0.961 89 D HN 0.282 nan 8.370 nan 0.000 0.460 90 L N 0.326 121.579 121.223 0.050 0.000 2.043 90 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 90 L C 2.189 179.075 176.870 0.025 0.000 1.075 90 L CA 1.278 56.135 54.840 0.029 0.000 0.752 90 L CB -0.666 41.412 42.059 0.032 0.000 0.891 90 L HN -0.036 nan 8.230 nan 0.000 0.432 91 F N 0.161 120.067 119.950 -0.073 0.000 2.075 91 F HA -0.241 4.286 4.527 -0.001 0.000 0.297 91 F C 2.414 178.113 175.800 -0.169 0.000 1.113 91 F CA 1.895 59.825 58.000 -0.116 0.000 1.218 91 F CB -0.483 38.461 39.000 -0.094 0.000 0.984 91 F HN 0.200 nan 8.300 nan 0.000 0.472 92 N N 0.593 119.235 118.700 -0.095 0.000 2.069 92 N HA -0.174 4.566 4.740 -0.001 0.000 0.191 92 N C 2.035 177.420 175.510 -0.208 0.000 1.031 92 N CA 1.987 54.939 53.050 -0.163 0.000 0.852 92 N CB -0.731 37.812 38.487 0.092 0.000 1.018 92 N HN 0.262 nan 8.380 nan 0.000 0.423 93 V N 2.072 121.917 119.914 -0.116 0.000 2.237 93 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 93 V C 1.907 177.905 176.094 -0.160 0.000 1.046 93 V CA 1.619 63.866 62.300 -0.089 0.000 1.007 93 V CB -0.800 30.995 31.823 -0.045 0.000 0.638 93 V HN 0.221 nan 8.190 nan 0.000 0.445 94 N N 0.538 119.115 118.700 -0.206 0.000 2.094 94 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 94 N C 1.812 177.113 175.510 -0.349 0.000 1.023 94 N CA 1.732 54.646 53.050 -0.227 0.000 0.857 94 N CB -0.614 37.751 38.487 -0.204 0.000 1.013 94 N HN 0.504 nan 8.380 nan 0.000 0.426 95 A N 0.082 122.511 122.820 -0.650 0.000 1.877 95 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 95 A C 2.374 179.631 177.584 -0.545 0.000 1.186 95 A CA 1.935 53.389 52.037 -0.971 0.000 0.620 95 A CB -1.295 16.465 19.000 -2.067 0.000 0.822 95 A HN 0.375 nan 8.150 nan 0.000 0.443 96 G N -0.009 108.628 108.800 -0.272 0.000 2.421 96 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 96 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 96 G C 1.537 176.458 174.900 0.035 0.000 1.171 96 G CA 1.145 46.303 45.100 0.097 0.000 0.775 96 G HN 0.480 nan 8.290 nan 0.000 0.543 97 I N 0.349 120.900 120.570 -0.031 0.000 2.179 97 I HA -0.160 4.010 4.170 -0.001 0.000 0.242 97 I C 2.787 178.900 176.117 -0.006 0.000 1.088 97 I CA 0.563 61.857 61.300 -0.009 0.000 1.357 97 I CB -0.348 37.636 38.000 -0.026 0.000 1.051 97 I HN 0.020 nan 8.210 nan 0.000 0.409 98 V N 1.124 121.008 119.914 -0.051 0.000 2.343 98 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 98 V C 2.544 178.639 176.094 0.002 0.000 1.051 98 V CA 2.040 64.318 62.300 -0.038 0.000 1.036 98 V CB -0.753 31.014 31.823 -0.093 0.000 0.654 98 V HN 0.441 nan 8.190 nan 0.000 0.451 99 K N 0.552 120.967 120.400 0.025 0.000 2.026 99 K HA -0.254 4.066 4.320 -0.001 0.000 0.208 99 K C 2.185 178.824 176.600 0.065 0.000 1.048 99 K CA 1.920 58.259 56.287 0.087 0.000 0.929 99 K CB -0.354 32.277 32.500 0.220 0.000 0.713 99 K HN 0.475 nan 8.250 nan 0.000 0.439 100 N N 0.950 119.687 118.700 0.062 0.000 2.188 100 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 100 N C 1.881 177.416 175.510 0.041 0.000 1.018 100 N CA 1.058 54.137 53.050 0.049 0.000 0.858 100 N CB -0.004 38.514 38.487 0.052 0.000 0.989 100 N HN 0.254 nan 8.380 nan 0.000 0.426 101 L N 0.251 121.501 121.223 0.045 0.000 2.095 101 L HA -0.038 4.301 4.340 -0.001 0.000 0.204 101 L C 2.378 179.268 176.870 0.034 0.000 1.080 101 L CA 0.437 55.304 54.840 0.045 0.000 0.759 101 L CB -0.225 41.873 42.059 0.064 0.000 0.914 101 L HN -0.056 nan 8.230 nan 0.000 0.439 102 V N 0.614 120.551 119.914 0.038 0.000 2.594 102 V HA -0.279 3.841 4.120 -0.001 0.000 0.253 102 V C 2.505 178.622 176.094 0.038 0.000 1.069 102 V CA 1.965 64.291 62.300 0.044 0.000 1.082 102 V CB -0.733 31.121 31.823 0.051 0.000 0.680 102 V HN 0.659 nan 8.190 nan 0.000 0.469 103 Q N -0.335 119.483 119.800 0.030 0.000 2.187 103 Q HA -0.169 4.170 4.340 -0.001 0.000 0.199 103 Q C 2.012 178.016 176.000 0.007 0.000 0.957 103 Q CA 1.193 57.009 55.803 0.022 0.000 0.857 103 Q CB -0.338 28.411 28.738 0.019 0.000 0.929 103 Q HN 0.613 nan 8.270 nan 0.000 0.453 104 Q N 0.603 120.401 119.800 -0.004 0.000 2.167 104 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 104 Q C 2.199 178.178 176.000 -0.034 0.000 0.970 104 Q CA 1.403 57.187 55.803 -0.032 0.000 0.855 104 Q CB 0.150 28.854 28.738 -0.057 0.000 0.911 104 Q HN 0.269 nan 8.270 nan 0.000 0.438 105 V N 0.899 120.806 119.914 -0.011 0.000 2.358 105 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 105 V C 2.302 178.400 176.094 0.008 0.000 1.047 105 V CA 1.718 64.017 62.300 -0.001 0.000 1.035 105 V CB -0.902 30.937 31.823 0.027 0.000 0.658 105 V HN 0.355 nan 8.190 nan 0.000 0.452 106 A N 1.095 123.927 122.820 0.020 0.000 1.978 106 A HA -0.262 4.057 4.320 -0.001 0.000 0.220 106 A C 2.228 179.820 177.584 0.013 0.000 1.170 106 A CA 2.288 54.342 52.037 0.028 0.000 0.636 106 A CB -0.389 18.633 19.000 0.036 0.000 0.810 106 A HN 0.760 nan 8.150 nan 0.000 0.448 107 K N -2.382 118.017 120.400 -0.001 0.000 2.334 107 K HA 0.123 4.442 4.320 -0.001 0.000 0.195 107 K C 1.322 177.910 176.600 -0.019 0.000 1.045 107 K CA 1.203 57.485 56.287 -0.009 0.000 1.004 107 K CB -0.079 32.413 32.500 -0.013 0.000 0.837 107 K HN 0.218 nan 8.250 nan 0.000 0.510 108 T N 0.772 115.309 114.554 -0.029 0.000 3.004 108 T HA 0.027 4.376 4.350 -0.001 0.000 0.243 108 T C 1.060 175.741 174.700 -0.030 0.000 1.020 108 T CA 0.702 62.777 62.100 -0.041 0.000 1.145 108 T CB 0.113 68.939 68.868 -0.070 0.000 0.876 108 T HN 0.545 nan 8.240 nan 0.000 0.449 109 C N 1.871 121.159 119.300 -0.020 0.000 3.495 109 C HA 0.498 4.957 4.460 -0.001 0.000 0.201 109 C C -1.489 173.506 174.990 0.009 0.000 1.408 109 C CA -1.954 57.059 59.018 -0.008 0.000 1.367 109 C CB 0.282 28.014 27.740 -0.012 0.000 1.845 109 C HN 0.203 nan 8.230 nan 0.000 0.500 110 P HA -0.164 nan 4.420 nan 0.000 0.215 110 P C 1.117 178.435 177.300 0.029 0.000 1.153 110 P CA 1.769 64.885 63.100 0.026 0.000 0.853 110 P CB 0.168 31.882 31.700 0.024 0.000 0.788 111 K N -0.298 120.113 120.400 0.019 0.000 2.551 111 K HA 0.226 4.546 4.320 -0.001 0.000 0.192 111 K C 0.995 177.611 176.600 0.027 0.000 1.027 111 K CA -0.226 56.072 56.287 0.018 0.000 1.059 111 K CB -0.106 32.401 32.500 0.011 0.000 0.831 111 K HN 0.135 nan 8.250 nan 0.000 0.508 112 A N 0.638 123.479 122.820 0.035 0.000 2.302 112 A HA 0.235 4.554 4.320 -0.001 0.000 0.285 112 A C -0.055 177.577 177.584 0.080 0.000 1.105 112 A CA -0.690 51.374 52.037 0.045 0.000 0.816 112 A CB 0.519 19.540 19.000 0.036 0.000 1.067 112 A HN 0.279 nan 8.150 nan 0.000 0.489 113 C N 1.714 121.073 119.300 0.098 0.000 2.585 113 C HA 0.406 4.866 4.460 -0.001 0.000 0.406 113 C C 0.347 175.454 174.990 0.195 0.000 1.312 113 C CA -0.056 59.073 59.018 0.186 0.000 1.924 113 C CB -1.431 26.406 27.740 0.161 0.000 2.578 113 C HN 0.560 nan 8.230 nan 0.000 0.580 114 I N 3.259 124.001 120.570 0.288 0.000 2.362 114 I HA 0.465 4.635 4.170 -0.001 0.000 0.289 114 I C 0.708 177.051 176.117 0.376 0.000 0.994 114 I CA 0.174 61.628 61.300 0.257 0.000 1.158 114 I CB 1.148 39.266 38.000 0.197 0.000 1.315 114 I HN 0.801 nan 8.210 nan 0.000 0.451 115 G N 7.436 116.411 108.800 0.293 0.000 2.422 115 G HA2 0.619 4.579 3.960 -0.001 0.000 0.317 115 G HA3 0.619 4.579 3.960 -0.001 0.000 0.317 115 G C -0.590 174.415 174.900 0.175 0.000 1.210 115 G CA -0.358 44.941 45.100 0.331 0.000 0.930 115 G HN 0.346 nan 8.290 nan 0.000 0.468 116 I N 3.511 124.151 120.570 0.115 0.000 2.321 116 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 116 I C 0.629 176.726 176.117 -0.034 0.000 0.998 116 I CA -0.430 60.893 61.300 0.039 0.000 1.227 116 I CB 1.622 39.638 38.000 0.026 0.000 1.368 116 I HN 0.487 nan 8.210 nan 0.000 0.466 117 I N 2.946 123.497 120.570 -0.031 0.000 3.300 117 I HA -0.004 4.166 4.170 -0.001 0.000 0.279 117 I C 0.821 176.906 176.117 -0.053 0.000 1.172 117 I CA 0.424 61.684 61.300 -0.065 0.000 1.431 117 I CB 0.167 38.145 38.000 -0.037 0.000 1.240 117 I HN 0.476 nan 8.210 nan 0.000 0.453 118 T N 3.401 117.934 114.554 -0.036 0.000 2.867 118 T HA -0.058 4.291 4.350 -0.001 0.000 0.290 118 T C 0.246 174.917 174.700 -0.047 0.000 1.025 118 T CA 0.441 62.518 62.100 -0.039 0.000 1.146 118 T CB -0.034 68.805 68.868 -0.048 0.000 1.024 118 T HN 0.143 nan 8.240 nan 0.000 0.519 119 N N 3.187 121.868 118.700 -0.032 0.000 2.482 119 N HA 0.362 5.101 4.740 -0.001 0.000 0.279 119 N C -2.495 172.995 175.510 -0.035 0.000 1.182 119 N CA -1.843 51.196 53.050 -0.020 0.000 0.969 119 N CB 1.189 39.682 38.487 0.010 0.000 1.201 119 N HN 0.338 nan 8.380 nan 0.000 0.523 120 P HA 0.094 nan 4.420 nan 0.000 0.286 120 P C 0.949 178.212 177.300 -0.062 0.000 1.321 120 P CA -0.205 62.889 63.100 -0.011 0.000 0.790 120 P CB 0.877 32.592 31.700 0.024 0.000 0.897 121 V N 3.587 123.451 119.914 -0.084 0.000 2.277 121 V HA -0.351 3.768 4.120 -0.001 0.000 0.253 121 V C 2.260 178.142 176.094 -0.354 0.000 1.067 121 V CA 2.246 64.428 62.300 -0.197 0.000 1.047 121 V CB -1.397 30.283 31.823 -0.238 0.000 0.649 121 V HN 0.494 nan 8.190 nan 0.000 0.447 122 N N 0.108 118.547 118.700 -0.434 0.000 2.069 122 N HA -0.212 4.527 4.740 -0.001 0.000 0.196 122 N C 2.034 177.468 175.510 -0.127 0.000 1.024 122 N CA 2.466 55.239 53.050 -0.463 0.000 0.869 122 N CB -0.632 37.742 38.487 -0.189 0.000 1.035 122 N HN 0.729 nan 8.380 nan 0.000 0.434 123 T N -1.497 113.018 114.554 -0.065 0.000 3.021 123 T HA -0.018 4.332 4.350 -0.001 0.000 0.245 123 T C 1.889 176.550 174.700 -0.065 0.000 1.028 123 T CA 1.534 63.635 62.100 0.002 0.000 1.139 123 T CB -0.735 68.223 68.868 0.149 0.000 0.884 123 T HN 0.344 nan 8.240 nan 0.000 0.457 124 T N 0.322 114.821 114.554 -0.092 0.000 2.918 124 T HA -0.066 4.284 4.350 -0.001 0.000 0.271 124 T C 1.845 176.473 174.700 -0.121 0.000 1.104 124 T CA 1.294 63.313 62.100 -0.134 0.000 1.114 124 T CB -0.922 67.867 68.868 -0.132 0.000 0.855 124 T HN 0.275 nan 8.240 nan 0.000 0.518 125 V N 0.707 120.533 119.914 -0.147 0.000 2.878 125 V HA 0.353 4.472 4.120 -0.001 0.000 0.250 125 V C 2.763 178.668 176.094 -0.314 0.000 1.075 125 V CA 1.168 63.374 62.300 -0.157 0.000 1.096 125 V CB -0.864 30.910 31.823 -0.082 0.000 0.724 125 V HN 0.600 nan 8.190 nan 0.000 0.467 126 A N 0.483 123.044 122.820 -0.432 0.000 1.898 126 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 126 A C 2.099 179.619 177.584 -0.108 0.000 1.181 126 A CA 2.035 53.830 52.037 -0.402 0.000 0.620 126 A CB -0.596 18.277 19.000 -0.211 0.000 0.819 126 A HN 0.575 nan 8.150 nan 0.000 0.442 127 I N -0.074 120.457 120.570 -0.065 0.000 2.118 127 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 127 I C 3.014 179.133 176.117 0.004 0.000 1.070 127 I CA 1.262 62.566 61.300 0.006 0.000 1.327 127 I CB -0.519 37.470 38.000 -0.017 0.000 1.034 127 I HN 0.375 nan 8.210 nan 0.000 0.405 128 A N 0.811 123.622 122.820 -0.014 0.000 1.917 128 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 128 A C 2.546 180.155 177.584 0.040 0.000 1.182 128 A CA 2.240 54.293 52.037 0.027 0.000 0.633 128 A CB -0.906 18.121 19.000 0.044 0.000 0.819 128 A HN 0.479 nan 8.150 nan 0.000 0.448 129 A N -0.683 122.144 122.820 0.011 0.000 1.873 129 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 129 A C 1.924 179.351 177.584 -0.262 0.000 1.186 129 A CA 1.680 53.642 52.037 -0.126 0.000 0.616 129 A CB -0.451 18.574 19.000 0.042 0.000 0.823 129 A HN 0.428 nan 8.150 nan 0.000 0.442 130 E N -0.059 120.077 120.200 -0.106 0.000 2.153 130 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 130 E C 2.150 178.722 176.600 -0.048 0.000 0.988 130 E CA 1.186 57.540 56.400 -0.076 0.000 0.811 130 E CB -0.498 29.201 29.700 -0.003 0.000 0.746 130 E HN 0.416 nan 8.360 nan 0.000 0.466 131 V N 1.155 121.060 119.914 -0.014 0.000 2.379 131 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 131 V C 2.444 178.549 176.094 0.020 0.000 1.044 131 V CA 1.056 63.364 62.300 0.013 0.000 1.036 131 V CB -0.449 31.395 31.823 0.035 0.000 0.664 131 V HN 0.199 nan 8.190 nan 0.000 0.453 132 L N -0.466 120.778 121.223 0.036 0.000 2.191 132 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 132 L C 2.476 179.402 176.870 0.093 0.000 1.103 132 L CA 1.467 56.371 54.840 0.107 0.000 0.769 132 L CB -0.574 41.644 42.059 0.265 0.000 0.908 132 L HN 0.331 nan 8.230 nan 0.000 0.438 133 K N -0.180 120.209 120.400 -0.017 0.000 2.007 133 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 133 K C 1.992 178.601 176.600 0.014 0.000 1.047 133 K CA 0.664 56.944 56.287 -0.012 0.000 0.937 133 K CB -0.064 32.371 32.500 -0.108 0.000 0.718 133 K HN -0.060 nan 8.250 nan 0.000 0.438 134 K N 0.474 120.873 120.400 -0.001 0.000 2.520 134 K HA -0.122 4.197 4.320 -0.001 0.000 0.198 134 K C 1.218 177.827 176.600 0.016 0.000 1.045 134 K CA 1.007 57.297 56.287 0.005 0.000 0.934 134 K CB 0.028 32.528 32.500 0.000 0.000 0.766 134 K HN 0.224 nan 8.250 nan 0.000 0.483 135 A N -1.126 121.712 122.820 0.029 0.000 2.508 135 A HA 0.351 4.670 4.320 -0.001 0.000 0.250 135 A C 0.927 178.536 177.584 0.041 0.000 1.208 135 A CA 0.559 52.615 52.037 0.032 0.000 0.960 135 A CB 0.447 19.468 19.000 0.034 0.000 1.099 135 A HN 0.197 nan 8.150 nan 0.000 0.542 136 G N -0.082 108.750 108.800 0.054 0.000 2.323 136 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.292 136 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.292 136 G C 0.655 175.596 174.900 0.068 0.000 1.040 136 G CA 0.999 46.135 45.100 0.060 0.000 0.942 136 G HN 1.727 nan 8.290 nan 0.000 0.506 137 V N -4.154 115.818 119.914 0.097 0.000 3.372 137 V HA 0.487 4.606 4.120 -0.001 0.000 0.304 137 V C 0.681 176.851 176.094 0.126 0.000 1.530 137 V CA -0.323 62.029 62.300 0.086 0.000 1.080 137 V CB -0.471 31.392 31.823 0.067 0.000 0.929 137 V HN 0.671 nan 8.190 nan 0.000 0.455 138 Y N 2.600 122.914 120.300 0.023 0.000 2.526 138 Y HA 0.472 5.021 4.550 -0.001 0.000 0.330 138 Y C -0.056 175.853 175.900 0.016 0.000 1.156 138 Y CA 0.120 58.236 58.100 0.027 0.000 1.419 138 Y CB 0.712 39.191 38.460 0.033 0.000 1.250 138 Y HN 0.418 nan 8.280 nan 0.000 0.540 139 D N 6.195 126.243 120.400 -0.587 0.000 2.336 139 D HA 0.095 4.734 4.640 -0.001 0.000 0.248 139 D C 0.274 176.135 176.300 -0.732 0.000 1.326 139 D CA -0.473 53.222 54.000 -0.508 0.000 0.973 139 D CB 0.792 41.465 40.800 -0.212 0.000 1.255 139 D HN 0.793 nan 8.370 nan 0.000 0.558 140 K N 1.655 121.493 120.400 -0.938 0.000 2.444 140 K HA -0.135 4.184 4.320 -0.001 0.000 0.200 140 K C 0.602 176.978 176.600 -0.373 0.000 1.045 140 K CA 0.910 56.826 56.287 -0.617 0.000 0.934 140 K CB 0.100 32.408 32.500 -0.321 0.000 0.756 140 K HN 0.110 nan 8.250 nan 0.000 0.477 141 N N 0.623 119.136 118.700 -0.312 0.000 2.353 141 N HA 0.017 4.756 4.740 -0.001 0.000 0.185 141 N C 0.271 175.638 175.510 -0.239 0.000 1.098 141 N CA 0.456 53.363 53.050 -0.238 0.000 0.872 141 N CB 0.502 38.925 38.487 -0.106 0.000 0.970 141 N HN 0.237 nan 8.380 nan 0.000 0.467 142 K N 0.586 120.853 120.400 -0.220 0.000 2.478 142 K HA 0.216 4.536 4.320 -0.001 0.000 0.205 142 K C -0.329 176.280 176.600 0.014 0.000 1.033 142 K CA -0.288 55.999 56.287 -0.000 0.000 1.091 142 K CB 0.713 33.236 32.500 0.039 0.000 0.844 142 K HN 0.006 nan 8.250 nan 0.000 0.507 143 L N 0.768 121.829 121.223 -0.270 0.000 2.372 143 L HA 0.533 4.872 4.340 -0.001 0.000 0.274 143 L C -1.662 175.104 176.870 -0.173 0.000 0.988 143 L CA -0.618 54.214 54.840 -0.014 0.000 0.833 143 L CB 0.731 42.874 42.059 0.140 0.000 1.236 143 L HN -0.126 nan 8.230 nan 0.000 0.410 144 F N 2.683 122.743 119.950 0.184 0.000 2.540 144 F HA 0.753 5.280 4.527 -0.001 0.000 0.317 144 F C 0.854 176.693 175.800 0.065 0.000 1.104 144 F CA -0.971 57.129 58.000 0.166 0.000 0.913 144 F CB 2.149 41.309 39.000 0.267 0.000 1.170 144 F HN 0.584 nan 8.300 nan 0.000 0.450 145 G N 1.638 110.578 108.800 0.233 0.000 2.327 145 G HA2 0.482 4.442 3.960 -0.001 0.000 0.302 145 G HA3 0.482 4.442 3.960 -0.001 0.000 0.302 145 G C -0.900 173.895 174.900 -0.176 0.000 1.113 145 G CA -0.534 44.596 45.100 0.051 0.000 0.921 145 G HN 0.492 nan 8.290 nan 0.000 0.425 146 V N 3.282 122.991 119.914 -0.342 0.000 2.397 146 V HA 0.162 4.281 4.120 -0.001 0.000 0.262 146 V C 1.439 177.202 176.094 -0.552 0.000 1.047 146 V CA 0.688 62.629 62.300 -0.599 0.000 1.003 146 V CB 0.483 31.997 31.823 -0.515 0.000 1.037 146 V HN 0.949 nan 8.190 nan 0.000 0.480 147 T N -0.792 113.467 114.554 -0.491 0.000 3.044 147 T HA -0.038 4.312 4.350 -0.001 0.000 0.260 147 T C 1.548 176.078 174.700 -0.284 0.000 1.019 147 T CA 0.421 62.239 62.100 -0.471 0.000 0.921 147 T CB 0.062 68.789 68.868 -0.234 0.000 1.053 147 T HN 0.514 nan 8.240 nan 0.000 0.533 148 T N 2.755 117.151 114.554 -0.263 0.000 2.792 148 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 148 T C 1.588 176.233 174.700 -0.091 0.000 1.059 148 T CA 1.435 63.457 62.100 -0.130 0.000 1.136 148 T CB -0.534 68.290 68.868 -0.073 0.000 0.846 148 T HN 0.281 nan 8.240 nan 0.000 0.489 149 L N 1.613 122.772 121.223 -0.105 0.000 2.131 149 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 149 L C 1.734 178.588 176.870 -0.027 0.000 1.092 149 L CA 1.786 56.600 54.840 -0.044 0.000 0.759 149 L CB -0.637 41.427 42.059 0.008 0.000 0.903 149 L HN 0.123 nan 8.230 nan 0.000 0.435 150 D N -0.667 119.736 120.400 0.004 0.000 2.224 150 D HA -0.125 4.514 4.640 -0.001 0.000 0.205 150 D C 2.153 178.422 176.300 -0.052 0.000 0.965 150 D CA 1.309 55.310 54.000 0.001 0.000 0.852 150 D CB 0.119 40.950 40.800 0.052 0.000 0.947 150 D HN 0.372 nan 8.370 nan 0.000 0.494 151 I N 1.472 122.010 120.570 -0.053 0.000 2.235 151 I HA -0.160 4.010 4.170 -0.001 0.000 0.241 151 I C 2.574 178.643 176.117 -0.081 0.000 1.085 151 I CA 0.595 61.864 61.300 -0.053 0.000 1.378 151 I CB -0.636 37.346 38.000 -0.031 0.000 1.076 151 I HN 0.027 nan 8.210 nan 0.000 0.415 152 I N -2.283 118.235 120.570 -0.085 0.000 2.614 152 I HA -0.228 3.941 4.170 -0.001 0.000 0.258 152 I C 2.376 178.374 176.117 -0.198 0.000 1.189 152 I CA 1.178 62.415 61.300 -0.105 0.000 1.462 152 I CB -0.860 37.094 38.000 -0.076 0.000 1.092 152 I HN 0.186 nan 8.210 nan 0.000 0.442 153 C N 1.067 120.209 119.300 -0.262 0.000 2.489 153 C HA -0.074 4.385 4.460 -0.001 0.000 0.279 153 C C 3.249 177.802 174.990 -0.727 0.000 1.266 153 C CA 1.569 60.258 59.018 -0.547 0.000 1.707 153 C CB -0.779 26.699 27.740 -0.436 0.000 2.059 153 C HN 0.626 nan 8.230 nan 0.000 0.481 154 S N 1.618 117.103 115.700 -0.359 0.000 2.365 154 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 154 S C 1.613 176.134 174.600 -0.132 0.000 1.039 154 S CA 1.655 59.744 58.200 -0.185 0.000 1.033 154 S CB -0.548 62.606 63.200 -0.077 0.000 0.887 154 S HN 0.617 nan 8.310 nan 0.000 0.447 155 N N 1.180 119.808 118.700 -0.119 0.000 2.094 155 N HA -0.096 4.644 4.740 -0.001 0.000 0.191 155 N C 1.838 177.321 175.510 -0.045 0.000 1.023 155 N CA 1.740 54.758 53.050 -0.053 0.000 0.857 155 N CB -1.106 37.352 38.487 -0.049 0.000 1.013 155 N HN 0.402 nan 8.380 nan 0.000 0.426 156 T N 1.462 115.934 114.554 -0.136 0.000 2.674 156 T HA -0.048 4.302 4.350 -0.001 0.000 0.265 156 T C 1.667 176.434 174.700 0.113 0.000 1.039 156 T CA 0.867 62.931 62.100 -0.061 0.000 1.150 156 T CB -0.382 68.399 68.868 -0.145 0.000 0.864 156 T HN 0.060 nan 8.240 nan 0.000 0.427 157 F N 1.328 121.287 119.950 0.015 0.000 2.095 157 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 157 F C 2.592 178.415 175.800 0.039 0.000 1.104 157 F CA -0.194 57.814 58.000 0.014 0.000 1.232 157 F CB -1.693 37.302 39.000 -0.008 0.000 0.987 157 F HN -0.018 nan 8.300 nan 0.000 0.475 158 V N 0.201 120.257 119.914 0.236 0.000 2.295 158 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 158 V C 2.678 178.881 176.094 0.183 0.000 1.049 158 V CA 1.772 64.214 62.300 0.235 0.000 1.024 158 V CB -1.446 30.523 31.823 0.244 0.000 0.648 158 V HN 0.355 nan 8.190 nan 0.000 0.447 159 A N -0.378 122.519 122.820 0.127 0.000 1.883 159 A HA -0.323 3.997 4.320 -0.001 0.000 0.217 159 A C 2.289 179.926 177.584 0.087 0.000 1.186 159 A CA 2.298 54.388 52.037 0.087 0.000 0.624 159 A CB -0.606 18.430 19.000 0.060 0.000 0.822 159 A HN 0.656 nan 8.150 nan 0.000 0.444 160 E N -0.650 119.616 120.200 0.111 0.000 2.038 160 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 160 E C 1.960 178.609 176.600 0.081 0.000 1.000 160 E CA 1.499 57.956 56.400 0.095 0.000 0.803 160 E CB -0.255 29.518 29.700 0.122 0.000 0.750 160 E HN 0.444 nan 8.360 nan 0.000 0.448 161 L N 1.280 122.566 121.223 0.105 0.000 1.989 161 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 161 L C 1.615 178.531 176.870 0.077 0.000 1.071 161 L CA 1.909 56.806 54.840 0.095 0.000 0.749 161 L CB -0.191 41.954 42.059 0.143 0.000 0.890 161 L HN -0.051 nan 8.230 nan 0.000 0.431 162 K N 0.471 120.920 120.400 0.082 0.000 2.469 162 K HA 0.302 4.622 4.320 -0.001 0.000 0.201 162 K C 0.862 177.467 176.600 0.008 0.000 1.028 162 K CA 0.546 56.846 56.287 0.021 0.000 1.170 162 K CB -0.615 31.866 32.500 -0.032 0.000 0.874 162 K HN 0.500 nan 8.250 nan 0.000 0.507 163 G N 2.696 111.511 108.800 0.024 0.000 2.366 163 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.299 163 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.299 163 G C -0.151 174.756 174.900 0.011 0.000 1.020 163 G CA 0.464 45.574 45.100 0.016 0.000 1.026 163 G HN 0.116 nan 8.290 nan 0.000 0.512 164 K N -0.387 120.024 120.400 0.020 0.000 2.185 164 K HA 0.390 4.709 4.320 -0.001 0.000 0.240 164 K C 0.674 177.285 176.600 0.019 0.000 0.983 164 K CA -0.779 55.517 56.287 0.014 0.000 0.873 164 K CB 0.994 33.505 32.500 0.018 0.000 1.118 164 K HN 0.440 nan 8.250 nan 0.000 0.441 165 Q N 2.814 122.622 119.800 0.013 0.000 2.281 165 Q HA 0.045 4.385 4.340 -0.001 0.000 0.267 165 Q C -1.355 174.654 176.000 0.016 0.000 1.053 165 Q CA -1.511 54.299 55.803 0.013 0.000 0.905 165 Q CB 0.590 29.333 28.738 0.008 0.000 1.195 165 Q HN 0.243 nan 8.270 nan 0.000 0.398 166 P HA -0.229 nan 4.420 nan 0.000 0.217 166 P C 0.848 178.153 177.300 0.008 0.000 1.148 166 P CA 1.617 64.726 63.100 0.015 0.000 0.834 166 P CB 0.211 31.919 31.700 0.014 0.000 0.783 167 G N -0.570 108.234 108.800 0.006 0.000 2.813 167 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.209 167 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.209 167 G C 1.393 176.297 174.900 0.006 0.000 1.150 167 G CA 0.088 45.190 45.100 0.003 0.000 0.785 167 G HN 0.192 nan 8.290 nan 0.000 0.535 168 E N 0.003 120.208 120.200 0.009 0.000 2.447 168 E HA 0.108 4.458 4.350 -0.001 0.000 0.195 168 E C 0.419 177.028 176.600 0.015 0.000 1.028 168 E CA 0.002 56.408 56.400 0.010 0.000 0.876 168 E CB 0.772 30.477 29.700 0.008 0.000 0.885 168 E HN 0.181 nan 8.360 nan 0.000 0.500 169 V N 2.057 121.983 119.914 0.019 0.000 2.432 169 V HA 0.203 4.322 4.120 -0.001 0.000 0.275 169 V C -0.057 176.051 176.094 0.023 0.000 1.043 169 V CA -0.359 61.958 62.300 0.029 0.000 0.925 169 V CB 1.459 33.307 31.823 0.042 0.000 0.985 169 V HN -0.043 nan 8.190 nan 0.000 0.466 170 E N 4.097 124.314 120.200 0.030 0.000 2.402 170 E HA 0.389 4.738 4.350 -0.001 0.000 0.244 170 E C -1.210 175.409 176.600 0.032 0.000 0.945 170 E CA -0.327 56.087 56.400 0.024 0.000 0.774 170 E CB 1.493 31.206 29.700 0.022 0.000 1.296 170 E HN 0.405 nan 8.360 nan 0.000 0.414 171 V N 6.753 126.683 119.914 0.026 0.000 2.385 171 V HA 0.385 4.505 4.120 -0.001 0.000 0.269 171 V C -1.853 174.251 176.094 0.017 0.000 1.043 171 V CA -1.539 60.778 62.300 0.028 0.000 0.906 171 V CB 0.831 32.664 31.823 0.017 0.000 0.995 171 V HN 0.578 nan 8.190 nan 0.000 0.467 172 P HA 0.274 nan 4.420 nan 0.000 0.275 172 P C -0.911 176.394 177.300 0.009 0.000 1.227 172 P CA -0.058 63.054 63.100 0.021 0.000 0.781 172 P CB 1.563 33.283 31.700 0.033 0.000 0.906 173 V N 4.790 124.701 119.914 -0.004 0.000 2.577 173 V HA 0.454 4.574 4.120 -0.001 0.000 0.303 173 V C 0.585 176.646 176.094 -0.054 0.000 1.042 173 V CA -0.645 61.642 62.300 -0.021 0.000 0.872 173 V CB 1.579 33.389 31.823 -0.022 0.000 0.998 173 V HN 0.504 nan 8.190 nan 0.000 0.423 174 I N 1.349 121.867 120.570 -0.086 0.000 3.264 174 I HA 1.081 5.251 4.170 -0.001 0.000 0.309 174 I C 0.664 176.593 176.117 -0.315 0.000 1.099 174 I CA -0.208 60.955 61.300 -0.229 0.000 0.989 174 I CB 2.128 40.013 38.000 -0.191 0.000 1.250 174 I HN 0.904 nan 8.210 nan 0.000 0.478 175 G N 0.997 109.354 108.800 -0.738 0.000 2.709 175 G HA2 0.161 4.120 3.960 -0.001 0.000 0.228 175 G HA3 0.161 4.120 3.960 -0.001 0.000 0.228 175 G C -0.146 174.627 174.900 -0.212 0.000 1.215 175 G CA -0.215 44.591 45.100 -0.490 0.000 1.003 175 G HN 1.419 nan 8.290 nan 0.000 0.584 176 G N -2.016 106.761 108.800 -0.039 0.000 3.108 176 G HA2 0.561 4.521 3.960 -0.001 0.000 0.268 176 G HA3 0.561 4.521 3.960 -0.001 0.000 0.268 176 G C -0.522 174.359 174.900 -0.032 0.000 1.361 176 G CA 0.530 45.627 45.100 -0.007 0.000 1.047 176 G HN 1.275 nan 8.290 nan 0.000 0.540 177 H N -0.580 118.359 119.070 -0.218 0.000 2.507 177 H HA 0.620 5.176 4.556 -0.001 0.000 0.281 177 H C -0.473 174.779 175.328 -0.126 0.000 1.160 177 H CA -0.563 55.380 56.048 -0.175 0.000 0.981 177 H CB -0.297 29.329 29.762 -0.227 0.000 1.665 177 H HN 0.236 nan 8.280 nan 0.000 0.554 178 S N -1.040 114.539 115.700 -0.201 0.000 2.562 178 S HA 0.453 4.922 4.470 -0.001 0.000 0.274 178 S C 0.902 175.438 174.600 -0.107 0.000 1.160 178 S CA -0.464 57.622 58.200 -0.190 0.000 0.933 178 S CB 1.437 64.550 63.200 -0.144 0.000 1.100 178 S HN 0.702 nan 8.310 nan 0.000 0.468 179 G N 2.213 110.953 108.800 -0.099 0.000 2.713 179 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.368 179 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.368 179 G C 1.354 176.237 174.900 -0.029 0.000 1.095 179 G CA 2.183 47.250 45.100 -0.055 0.000 0.935 179 G HN 1.656 nan 8.290 nan 0.000 0.696 180 V N -1.028 118.875 119.914 -0.018 0.000 2.951 180 V HA 0.136 4.256 4.120 -0.001 0.000 0.255 180 V C 2.844 178.944 176.094 0.010 0.000 1.088 180 V CA 2.717 65.016 62.300 -0.001 0.000 1.109 180 V CB -0.902 30.922 31.823 0.001 0.000 0.724 180 V HN 1.235 nan 8.190 nan 0.000 0.471 181 T N -1.238 113.319 114.554 0.005 0.000 3.085 181 T HA 0.225 4.575 4.350 -0.001 0.000 0.263 181 T C 0.750 175.449 174.700 -0.003 0.000 1.127 181 T CA 0.361 62.474 62.100 0.021 0.000 1.103 181 T CB -0.828 68.057 68.868 0.029 0.000 0.921 181 T HN 0.490 nan 8.240 nan 0.000 0.510 182 I N 2.049 122.611 120.570 -0.013 0.000 2.363 182 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 182 I C -0.200 175.922 176.117 0.007 0.000 1.075 182 I CA -0.436 60.856 61.300 -0.014 0.000 1.333 182 I CB 0.913 38.902 38.000 -0.019 0.000 1.415 182 I HN 0.188 nan 8.210 nan 0.000 0.502 183 L N 9.769 130.990 121.223 -0.003 0.000 2.345 183 L HA 0.490 4.829 4.340 -0.001 0.000 0.274 183 L C -2.361 174.519 176.870 0.017 0.000 0.999 183 L CA -1.695 53.161 54.840 0.026 0.000 0.849 183 L CB 2.103 44.181 42.059 0.032 0.000 1.220 183 L HN 0.316 nan 8.230 nan 0.000 0.422 184 P HA 0.146 nan 4.420 nan 0.000 0.287 184 P C -0.382 176.919 177.300 0.003 0.000 1.294 184 P CA -0.377 62.722 63.100 -0.003 0.000 0.776 184 P CB 1.168 32.852 31.700 -0.027 0.000 0.889 185 L N 4.850 126.081 121.223 0.014 0.000 2.533 185 L HA 0.142 4.481 4.340 -0.001 0.000 0.239 185 L C 1.916 178.802 176.870 0.028 0.000 1.376 185 L CA -0.295 54.565 54.840 0.032 0.000 1.240 185 L CB -0.614 41.472 42.059 0.046 0.000 1.487 185 L HN 0.357 nan 8.230 nan 0.000 0.419 186 L N 0.162 121.367 121.223 -0.031 0.000 2.270 186 L HA -0.258 4.082 4.340 -0.001 0.000 0.217 186 L C 2.658 179.610 176.870 0.137 0.000 1.107 186 L CA 1.574 56.383 54.840 -0.052 0.000 0.772 186 L CB -0.391 41.422 42.059 -0.410 0.000 0.902 186 L HN 0.697 nan 8.230 nan 0.000 0.439 187 S N -1.192 114.568 115.700 0.101 0.000 2.481 187 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 187 S C 1.548 176.217 174.600 0.114 0.000 0.996 187 S CA 0.437 58.715 58.200 0.130 0.000 0.942 187 S CB -0.126 63.133 63.200 0.098 0.000 0.768 187 S HN 0.537 nan 8.310 nan 0.000 0.520 188 Q N 0.833 120.693 119.800 0.100 0.000 2.212 188 Q HA 0.321 4.660 4.340 -0.001 0.000 0.213 188 Q C -0.944 175.107 176.000 0.085 0.000 0.874 188 Q CA -0.200 55.652 55.803 0.081 0.000 0.965 188 Q CB 0.790 29.567 28.738 0.066 0.000 1.074 188 Q HN 0.343 nan 8.270 nan 0.000 0.473 189 V N 4.181 124.167 119.914 0.120 0.000 2.288 189 V HA 0.189 4.308 4.120 -0.001 0.000 0.266 189 V C -1.903 174.228 176.094 0.061 0.000 1.048 189 V CA -1.759 60.610 62.300 0.115 0.000 0.842 189 V CB 0.331 32.284 31.823 0.217 0.000 1.064 189 V HN 0.195 nan 8.190 nan 0.000 0.472 190 P HA 0.079 nan 4.420 nan 0.000 0.262 190 P C 0.925 178.217 177.300 -0.013 0.000 1.182 190 P CA 1.178 64.285 63.100 0.012 0.000 0.761 190 P CB 0.826 32.535 31.700 0.015 0.000 0.795 191 G N 1.395 110.178 108.800 -0.030 0.000 2.162 191 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.260 191 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.260 191 G C -0.162 174.678 174.900 -0.100 0.000 0.976 191 G CA 0.010 45.080 45.100 -0.051 0.000 0.655 191 G HN 0.600 nan 8.290 nan 0.000 0.533 192 V N 0.718 120.544 119.914 -0.148 0.000 2.525 192 V HA 0.662 4.781 4.120 -0.001 0.000 0.299 192 V C 0.079 175.917 176.094 -0.425 0.000 1.034 192 V CA -0.483 61.623 62.300 -0.322 0.000 0.863 192 V CB 1.957 33.535 31.823 -0.408 0.000 0.999 192 V HN 0.291 nan 8.190 nan 0.000 0.423 193 S N 4.818 120.270 115.700 -0.414 0.000 2.442 193 S HA 0.762 5.231 4.470 -0.001 0.000 0.297 193 S C -0.818 173.541 174.600 -0.402 0.000 1.131 193 S CA -0.261 57.764 58.200 -0.293 0.000 1.092 193 S CB 0.576 63.692 63.200 -0.140 0.000 0.998 193 S HN 0.439 nan 8.310 nan 0.000 0.478 194 F N 1.210 121.148 119.950 -0.021 0.000 2.480 194 F HA 0.428 4.954 4.527 -0.001 0.000 0.329 194 F C 1.102 176.877 175.800 -0.040 0.000 1.091 194 F CA -0.667 57.311 58.000 -0.036 0.000 0.972 194 F CB 1.469 40.436 39.000 -0.055 0.000 1.150 194 F HN 0.325 nan 8.300 nan 0.000 0.467 195 T N 1.033 115.695 114.554 0.179 0.000 2.849 195 T HA 0.056 4.406 4.350 -0.001 0.000 0.284 195 T C 1.294 176.016 174.700 0.037 0.000 1.004 195 T CA -0.366 61.782 62.100 0.080 0.000 1.021 195 T CB 1.035 69.935 68.868 0.054 0.000 1.013 195 T HN 0.806 nan 8.240 nan 0.000 0.527 196 E N 0.438 120.648 120.200 0.016 0.000 2.150 196 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 196 E C 1.944 178.508 176.600 -0.060 0.000 0.985 196 E CA 1.004 57.392 56.400 -0.020 0.000 0.814 196 E CB 0.084 29.812 29.700 0.048 0.000 0.752 196 E HN 0.514 nan 8.360 nan 0.000 0.466 197 Q N 1.084 120.873 119.800 -0.018 0.000 2.016 197 Q HA -0.181 4.159 4.340 -0.001 0.000 0.200 197 Q C 1.724 177.688 176.000 -0.060 0.000 0.978 197 Q CA 2.156 57.946 55.803 -0.021 0.000 0.833 197 Q CB -0.039 28.700 28.738 0.003 0.000 0.895 197 Q HN 0.366 nan 8.270 nan 0.000 0.427 198 E N -0.661 119.517 120.200 -0.037 0.000 2.070 198 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 198 E C 2.029 178.512 176.600 -0.194 0.000 1.004 198 E CA 1.604 57.978 56.400 -0.044 0.000 0.805 198 E CB -0.225 29.537 29.700 0.102 0.000 0.744 198 E HN 0.198 nan 8.360 nan 0.000 0.451 199 V N 1.481 121.219 119.914 -0.292 0.000 2.380 199 V HA -0.319 3.800 4.120 -0.001 0.000 0.251 199 V C 2.311 178.043 176.094 -0.603 0.000 1.063 199 V CA 1.945 63.915 62.300 -0.550 0.000 1.055 199 V CB -0.751 30.668 31.823 -0.674 0.000 0.657 199 V HN 0.347 nan 8.190 nan 0.000 0.455 200 A N -0.149 122.406 122.820 -0.441 0.000 1.855 200 A HA -0.202 4.118 4.320 -0.001 0.000 0.215 200 A C 2.049 179.583 177.584 -0.083 0.000 1.191 200 A CA 1.760 53.682 52.037 -0.191 0.000 0.613 200 A CB -0.588 18.428 19.000 0.027 0.000 0.829 200 A HN 0.562 nan 8.150 nan 0.000 0.442 201 D N 0.269 120.615 120.400 -0.090 0.000 2.092 201 D HA -0.152 4.488 4.640 -0.001 0.000 0.193 201 D C 2.042 178.286 176.300 -0.093 0.000 0.994 201 D CA 1.252 55.209 54.000 -0.071 0.000 0.828 201 D CB -0.477 40.282 40.800 -0.069 0.000 0.963 201 D HN 0.404 nan 8.370 nan 0.000 0.450 202 L N 0.918 122.060 121.223 -0.134 0.000 2.013 202 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 202 L C 2.667 179.493 176.870 -0.072 0.000 1.073 202 L CA 1.422 56.188 54.840 -0.123 0.000 0.753 202 L CB -0.713 41.218 42.059 -0.215 0.000 0.890 202 L HN 0.066 nan 8.230 nan 0.000 0.432 203 T N -1.086 113.405 114.554 -0.105 0.000 2.759 203 T HA -0.240 4.109 4.350 -0.001 0.000 0.269 203 T C 1.853 176.573 174.700 0.032 0.000 1.042 203 T CA 1.553 63.643 62.100 -0.018 0.000 1.140 203 T CB -0.105 68.790 68.868 0.046 0.000 0.864 203 T HN 0.110 nan 8.240 nan 0.000 0.455 204 K N 1.424 121.835 120.400 0.018 0.000 2.007 204 K HA 0.080 4.400 4.320 -0.001 0.000 0.206 204 K C 2.400 179.002 176.600 0.003 0.000 1.047 204 K CA 1.098 57.395 56.287 0.017 0.000 0.937 204 K CB -0.272 32.233 32.500 0.007 0.000 0.718 204 K HN 0.121 nan 8.250 nan 0.000 0.438 205 R N 0.319 120.799 120.500 -0.034 0.000 2.096 205 R HA -0.122 4.218 4.340 -0.001 0.000 0.240 205 R C 2.213 178.571 176.300 0.097 0.000 1.139 205 R CA 2.010 58.063 56.100 -0.080 0.000 0.952 205 R CB -0.409 29.728 30.300 -0.272 0.000 0.854 205 R HN 0.281 nan 8.270 nan 0.000 0.436 206 I N 0.431 121.116 120.570 0.192 0.000 2.226 206 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 206 I C 2.421 178.613 176.117 0.126 0.000 1.100 206 I CA 1.386 62.847 61.300 0.268 0.000 1.374 206 I CB -0.264 37.832 38.000 0.161 0.000 1.057 206 I HN 0.335 nan 8.210 nan 0.000 0.413 207 Q N 0.374 120.214 119.800 0.067 0.000 2.224 207 Q HA -0.107 4.233 4.340 -0.001 0.000 0.203 207 Q C 0.952 176.956 176.000 0.006 0.000 0.970 207 Q CA 0.968 56.784 55.803 0.022 0.000 0.865 207 Q CB 0.112 28.861 28.738 0.018 0.000 0.922 207 Q HN 0.482 nan 8.270 nan 0.000 0.445 208 N N -0.913 117.802 118.700 0.026 0.000 2.275 208 N HA 0.181 4.920 4.740 -0.001 0.000 0.236 208 N C 0.523 176.055 175.510 0.038 0.000 1.154 208 N CA 0.360 53.416 53.050 0.010 0.000 0.866 208 N CB 0.845 39.329 38.487 -0.004 0.000 1.093 208 N HN 0.120 nan 8.380 nan 0.000 0.515 209 A N 1.025 123.901 122.820 0.094 0.000 1.873 209 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 209 A C 2.283 179.915 177.584 0.081 0.000 1.193 209 A CA 2.207 54.340 52.037 0.159 0.000 0.629 209 A CB -1.194 17.931 19.000 0.208 0.000 0.826 209 A HN 0.326 nan 8.150 nan 0.000 0.447 210 G N -1.789 107.030 108.800 0.031 0.000 2.450 210 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.220 210 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.220 210 G C 1.544 176.447 174.900 0.006 0.000 1.130 210 G CA 1.682 46.788 45.100 0.009 0.000 0.760 210 G HN 0.456 nan 8.290 nan 0.000 0.557 211 T N 0.013 114.567 114.554 0.000 0.000 2.857 211 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 211 T C 2.106 176.808 174.700 0.004 0.000 1.048 211 T CA 1.310 63.408 62.100 -0.004 0.000 1.139 211 T CB -0.109 68.752 68.868 -0.012 0.000 0.874 211 T HN 0.573 nan 8.240 nan 0.000 0.455 212 E N 0.486 120.694 120.200 0.014 0.000 2.147 212 E HA -0.170 4.180 4.350 -0.001 0.000 0.199 212 E C 2.028 178.639 176.600 0.018 0.000 1.005 212 E CA 1.310 57.718 56.400 0.015 0.000 0.810 212 E CB -0.070 29.649 29.700 0.033 0.000 0.736 212 E HN 0.286 nan 8.360 nan 0.000 0.460 213 V N 0.161 120.091 119.914 0.026 0.000 2.283 213 V HA -0.208 3.911 4.120 -0.001 0.000 0.243 213 V C 2.444 178.545 176.094 0.011 0.000 1.039 213 V CA 1.353 63.666 62.300 0.022 0.000 1.016 213 V CB -0.232 31.606 31.823 0.025 0.000 0.650 213 V HN 0.204 nan 8.190 nan 0.000 0.449 214 V N 0.355 120.273 119.914 0.006 0.000 2.252 214 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 214 V C 2.415 178.509 176.094 -0.000 0.000 1.056 214 V CA 2.447 64.747 62.300 0.001 0.000 1.022 214 V CB -0.862 30.959 31.823 -0.003 0.000 0.641 214 V HN 0.633 nan 8.190 nan 0.000 0.445 215 E N 0.398 120.598 120.200 -0.001 0.000 2.110 215 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 215 E C 2.274 178.873 176.600 -0.001 0.000 0.988 215 E CA 1.253 57.651 56.400 -0.003 0.000 0.804 215 E CB -0.383 29.314 29.700 -0.005 0.000 0.745 215 E HN 0.620 nan 8.360 nan 0.000 0.458 216 A N 1.414 124.236 122.820 0.002 0.000 2.015 216 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 216 A C 1.802 179.388 177.584 0.003 0.000 1.163 216 A CA 1.167 53.206 52.037 0.003 0.000 0.646 216 A CB -0.123 18.882 19.000 0.009 0.000 0.806 216 A HN 0.032 nan 8.150 nan 0.000 0.448 217 K N -1.091 119.311 120.400 0.003 0.000 2.404 217 K HA 0.401 4.720 4.320 -0.001 0.000 0.194 217 K C 0.528 177.128 176.600 0.000 0.000 1.023 217 K CA 0.448 56.736 56.287 0.002 0.000 1.094 217 K CB 0.018 32.519 32.500 0.002 0.000 0.841 217 K HN 0.584 nan 8.250 nan 0.000 0.523 218 A N 1.061 123.880 122.820 -0.001 0.000 2.519 218 A HA -0.167 4.153 4.320 -0.001 0.000 0.297 218 A C 1.080 178.662 177.584 -0.002 0.000 1.472 218 A CA 0.849 52.885 52.037 -0.002 0.000 0.739 218 A CB -2.358 16.641 19.000 -0.002 0.000 1.096 218 A HN 0.686 nan 8.150 nan 0.000 0.414 219 G N -2.094 106.705 108.800 -0.002 0.000 2.234 219 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.260 219 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.260 219 G C 2.009 176.908 174.900 -0.002 0.000 0.987 219 G CA 1.255 46.354 45.100 -0.003 0.000 0.625 219 G HN 2.296 nan 8.290 nan 0.000 0.532 220 G N 0.108 108.907 108.800 -0.002 0.000 2.574 220 G HA2 0.342 4.301 3.960 -0.001 0.000 0.220 220 G HA3 0.342 4.301 3.960 -0.001 0.000 0.220 220 G C 1.315 176.214 174.900 -0.002 0.000 1.173 220 G CA 2.348 47.447 45.100 -0.002 0.000 0.772 220 G HN 2.071 nan 8.290 nan 0.000 0.585 221 G N -2.071 106.728 108.800 -0.001 0.000 2.393 221 G HA2 0.531 4.491 3.960 -0.001 0.000 0.264 221 G HA3 0.531 4.491 3.960 -0.001 0.000 0.264 221 G C -0.677 174.222 174.900 -0.001 0.000 1.221 221 G CA 0.490 45.589 45.100 -0.002 0.000 0.912 221 G HN 1.091 nan 8.290 nan 0.000 0.483 222 S N -0.964 114.736 115.700 -0.000 0.000 2.759 222 S HA 0.812 5.282 4.470 -0.001 0.000 0.310 222 S C 0.255 174.858 174.600 0.005 0.000 1.123 222 S CA 0.118 58.319 58.200 0.002 0.000 0.959 222 S CB 1.463 64.663 63.200 -0.000 0.000 1.172 222 S HN 2.145 nan 8.310 nan 0.000 0.539 223 A N 1.094 123.919 122.820 0.009 0.000 2.515 223 A HA 0.468 4.787 4.320 -0.001 0.000 0.263 223 A C 1.180 178.769 177.584 0.008 0.000 1.096 223 A CA 0.288 52.332 52.037 0.011 0.000 0.769 223 A CB -0.811 18.199 19.000 0.016 0.000 1.040 223 A HN 1.128 nan 8.150 nan 0.000 0.505 224 T N 0.452 115.009 114.554 0.005 0.000 3.058 224 T HA 0.101 4.451 4.350 -0.001 0.000 0.247 224 T C 1.613 176.314 174.700 0.002 0.000 0.987 224 T CA 0.572 62.673 62.100 0.002 0.000 1.062 224 T CB -0.516 68.352 68.868 -0.000 0.000 1.048 224 T HN 0.328 nan 8.240 nan 0.000 0.468 225 L N 2.448 123.672 121.223 0.002 0.000 2.027 225 L HA -0.006 4.334 4.340 -0.001 0.000 0.206 225 L C 3.211 180.081 176.870 -0.000 0.000 1.074 225 L CA 1.732 56.572 54.840 0.001 0.000 0.745 225 L CB -0.865 41.195 42.059 0.002 0.000 0.898 225 L HN 0.457 nan 8.230 nan 0.000 0.433 226 S N -0.370 115.330 115.700 -0.001 0.000 2.402 226 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 226 S C 1.933 176.527 174.600 -0.009 0.000 1.021 226 S CA 1.187 59.383 58.200 -0.007 0.000 0.974 226 S CB -0.460 62.734 63.200 -0.010 0.000 0.800 226 S HN 0.280 nan 8.310 nan 0.000 0.484 227 M N 3.072 122.669 119.600 -0.003 0.000 2.229 227 M HA 0.185 4.665 4.480 -0.001 0.000 0.264 227 M C 1.957 178.254 176.300 -0.006 0.000 1.063 227 M CA 1.323 56.620 55.300 -0.006 0.000 1.114 227 M CB -1.266 31.334 32.600 0.000 0.000 1.387 227 M HN 0.360 nan 8.290 nan 0.000 0.420 228 G N -0.827 107.972 108.800 -0.001 0.000 2.402 228 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 228 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 228 G C 1.367 176.270 174.900 0.005 0.000 1.162 228 G CA 1.025 46.127 45.100 0.003 0.000 0.777 228 G HN 0.525 nan 8.290 nan 0.000 0.539 229 Q N 0.972 120.773 119.800 0.000 0.000 2.020 229 Q HA 0.081 4.421 4.340 -0.001 0.000 0.202 229 Q C 2.703 178.706 176.000 0.005 0.000 0.982 229 Q CA 2.254 58.057 55.803 0.000 0.000 0.838 229 Q CB -0.821 27.913 28.738 -0.006 0.000 0.899 229 Q HN 0.331 nan 8.270 nan 0.000 0.423 230 A N 0.670 123.489 122.820 -0.002 0.000 1.873 230 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 230 A C 2.373 179.977 177.584 0.034 0.000 1.193 230 A CA 2.545 54.583 52.037 0.000 0.000 0.629 230 A CB -1.525 17.457 19.000 -0.029 0.000 0.826 230 A HN 0.606 nan 8.150 nan 0.000 0.447 231 A N -0.349 122.486 122.820 0.026 0.000 1.908 231 A HA 0.088 4.408 4.320 -0.001 0.000 0.218 231 A C 2.521 180.165 177.584 0.101 0.000 1.181 231 A CA 2.435 54.514 52.037 0.071 0.000 0.627 231 A CB -1.073 17.950 19.000 0.038 0.000 0.818 231 A HN 1.183 nan 8.150 nan 0.000 0.445 232 A N -0.289 122.561 122.820 0.048 0.000 1.902 232 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 232 A C 2.243 179.838 177.584 0.018 0.000 1.181 232 A CA 1.782 53.834 52.037 0.025 0.000 0.623 232 A CB -0.518 18.488 19.000 0.010 0.000 0.818 232 A HN 0.603 nan 8.150 nan 0.000 0.443 233 R N -1.697 118.823 120.500 0.033 0.000 2.091 233 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 233 R C 1.943 178.263 176.300 0.034 0.000 1.136 233 R CA 1.996 58.112 56.100 0.026 0.000 0.959 233 R CB -0.478 29.843 30.300 0.034 0.000 0.856 233 R HN 0.469 nan 8.270 nan 0.000 0.437 234 F N 0.781 120.690 119.950 -0.068 0.000 2.146 234 F HA 0.081 4.608 4.527 -0.001 0.000 0.298 234 F C 2.059 177.794 175.800 -0.110 0.000 1.096 234 F CA 1.802 59.745 58.000 -0.094 0.000 1.275 234 F CB -0.803 38.138 39.000 -0.098 0.000 1.008 234 F HN 0.112 nan 8.300 nan 0.000 0.480 235 G N 0.694 109.398 108.800 -0.161 0.000 2.422 235 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 235 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 235 G C 1.762 176.512 174.900 -0.250 0.000 1.146 235 G CA 1.160 46.116 45.100 -0.240 0.000 0.769 235 G HN 0.439 nan 8.290 nan 0.000 0.547 236 L N 0.598 121.720 121.223 -0.168 0.000 2.109 236 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 236 L C 3.166 179.935 176.870 -0.168 0.000 1.086 236 L CA 1.049 55.808 54.840 -0.134 0.000 0.760 236 L CB -0.354 41.658 42.059 -0.078 0.000 0.910 236 L HN 0.147 nan 8.230 nan 0.000 0.437 237 S N 0.172 115.745 115.700 -0.210 0.000 2.368 237 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 237 S C 1.851 176.283 174.600 -0.279 0.000 1.030 237 S CA 1.148 59.225 58.200 -0.204 0.000 0.999 237 S CB -0.332 62.758 63.200 -0.184 0.000 0.844 237 S HN 0.218 nan 8.310 nan 0.000 0.459 238 L N 2.008 122.950 121.223 -0.467 0.000 2.017 238 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 238 L C 2.225 178.930 176.870 -0.275 0.000 1.073 238 L CA 1.658 56.206 54.840 -0.487 0.000 0.745 238 L CB -0.920 40.689 42.059 -0.750 0.000 0.894 238 L HN 0.140 nan 8.230 nan 0.000 0.432 239 V N -0.224 119.554 119.914 -0.227 0.000 2.407 239 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 239 V C 2.723 178.755 176.094 -0.104 0.000 1.055 239 V CA 1.921 64.138 62.300 -0.138 0.000 1.049 239 V CB -0.631 31.126 31.823 -0.110 0.000 0.662 239 V HN 0.456 nan 8.190 nan 0.000 0.455 240 R N 0.050 120.485 120.500 -0.108 0.000 2.066 240 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 240 R C 2.485 178.745 176.300 -0.068 0.000 1.131 240 R CA 1.456 57.510 56.100 -0.076 0.000 0.955 240 R CB -0.649 29.608 30.300 -0.072 0.000 0.851 240 R HN 0.514 nan 8.270 nan 0.000 0.432 241 A N 1.276 124.045 122.820 -0.084 0.000 1.883 241 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 241 A C 2.146 179.702 177.584 -0.047 0.000 1.186 241 A CA 1.267 53.267 52.037 -0.061 0.000 0.624 241 A CB -0.658 18.298 19.000 -0.073 0.000 0.822 241 A HN 0.210 nan 8.150 nan 0.000 0.444 242 L N -0.711 120.476 121.223 -0.060 0.000 2.353 242 L HA -0.191 4.148 4.340 -0.001 0.000 0.220 242 L C 2.416 179.268 176.870 -0.031 0.000 1.133 242 L CA 0.985 55.801 54.840 -0.039 0.000 0.798 242 L CB -0.337 41.694 42.059 -0.047 0.000 0.922 242 L HN 0.525 nan 8.230 nan 0.000 0.445 243 Q N -0.769 119.009 119.800 -0.036 0.000 2.360 243 Q HA 0.078 4.418 4.340 -0.001 0.000 0.202 243 Q C 1.414 177.401 176.000 -0.021 0.000 0.915 243 Q CA 0.624 56.410 55.803 -0.027 0.000 0.943 243 Q CB 0.744 29.464 28.738 -0.031 0.000 1.064 243 Q HN 0.603 nan 8.270 nan 0.000 0.511 244 G N 1.375 110.162 108.800 -0.021 0.000 2.201 244 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.212 244 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.212 244 G C -0.009 174.882 174.900 -0.015 0.000 0.994 244 G CA -0.067 45.024 45.100 -0.015 0.000 0.644 244 G HN 0.336 nan 8.290 nan 0.000 0.508 245 E N 0.518 120.706 120.200 -0.020 0.000 2.418 245 E HA 0.468 4.818 4.350 -0.001 0.000 0.261 245 E C 0.287 176.878 176.600 -0.014 0.000 1.070 245 E CA 0.234 56.623 56.400 -0.018 0.000 0.931 245 E CB 0.290 29.975 29.700 -0.025 0.000 0.954 245 E HN 0.483 nan 8.360 nan 0.000 0.439 246 Q N 0.332 120.127 119.800 -0.009 0.000 2.413 246 Q HA 0.476 4.816 4.340 -0.001 0.000 0.276 246 Q C -0.026 175.973 176.000 -0.002 0.000 1.099 246 Q CA -0.159 55.641 55.803 -0.004 0.000 0.814 246 Q CB 2.101 30.838 28.738 -0.000 0.000 1.379 246 Q HN 0.852 nan 8.270 nan 0.000 0.436 247 G N 0.211 109.013 108.800 0.003 0.000 2.159 247 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.227 247 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.227 247 G C -0.067 174.837 174.900 0.006 0.000 0.986 247 G CA -0.109 44.995 45.100 0.007 0.000 0.651 247 G HN 0.436 nan 8.290 nan 0.000 0.523 248 V N 1.464 121.378 119.914 -0.001 0.000 2.390 248 V HA 0.407 4.527 4.120 -0.001 0.000 0.260 248 V C 0.647 176.746 176.094 0.010 0.000 1.043 248 V CA -0.078 62.217 62.300 -0.008 0.000 1.047 248 V CB 1.189 32.993 31.823 -0.032 0.000 1.066 248 V HN 0.251 nan 8.190 nan 0.000 0.481 249 V N 4.865 124.791 119.914 0.021 0.000 2.378 249 V HA 0.552 4.672 4.120 -0.001 0.000 0.288 249 V C -0.220 175.907 176.094 0.055 0.000 1.016 249 V CA -0.422 61.904 62.300 0.043 0.000 0.840 249 V CB 1.819 33.667 31.823 0.042 0.000 0.994 249 V HN 0.913 nan 8.190 nan 0.000 0.431 250 E N 2.790 123.042 120.200 0.087 0.000 2.292 250 E HA 0.504 4.853 4.350 -0.001 0.000 0.272 250 E C -1.154 175.532 176.600 0.145 0.000 0.881 250 E CA -0.353 56.120 56.400 0.121 0.000 0.754 250 E CB 1.718 31.521 29.700 0.172 0.000 1.201 250 E HN 0.686 nan 8.360 nan 0.000 0.425 251 C N 3.256 122.618 119.300 0.103 0.000 2.585 251 C HA 0.828 5.288 4.460 -0.001 0.000 0.406 251 C C 0.065 175.104 174.990 0.081 0.000 1.312 251 C CA -0.062 59.004 59.018 0.079 0.000 1.924 251 C CB -0.964 26.794 27.740 0.029 0.000 2.578 251 C HN 0.637 nan 8.230 nan 0.000 0.580 252 A N 3.036 125.929 122.820 0.122 0.000 2.517 252 A HA 0.527 4.846 4.320 -0.001 0.000 0.297 252 A C -1.169 176.521 177.584 0.177 0.000 1.050 252 A CA -0.496 51.624 52.037 0.139 0.000 0.694 252 A CB 0.472 19.682 19.000 0.350 0.000 1.277 252 A HN 0.791 nan 8.150 nan 0.000 0.400 253 Y N 3.280 123.583 120.300 0.004 0.000 2.697 253 Y HA 0.382 4.932 4.550 -0.001 0.000 0.349 253 Y C 0.319 176.296 175.900 0.128 0.000 1.120 253 Y CA 1.093 59.214 58.100 0.035 0.000 1.468 253 Y CB 0.187 38.642 38.460 -0.010 0.000 1.182 253 Y HN 0.924 nan 8.280 nan 0.000 0.525 254 V N 2.499 122.412 119.914 -0.002 0.000 3.160 254 V HA 0.481 4.600 4.120 -0.001 0.000 0.310 254 V C -0.623 175.462 176.094 -0.016 0.000 1.181 254 V CA -1.436 60.880 62.300 0.027 0.000 1.047 254 V CB 1.878 33.660 31.823 -0.067 0.000 1.068 254 V HN 0.613 nan 8.190 nan 0.000 0.441 255 E N 0.838 121.020 120.200 -0.029 0.000 2.166 255 E HA 0.490 4.840 4.350 -0.001 0.000 0.279 255 E C 0.429 176.913 176.600 -0.194 0.000 1.095 255 E CA 0.494 56.688 56.400 -0.342 0.000 0.888 255 E CB 0.666 30.146 29.700 -0.367 0.000 1.041 255 E HN 1.024 nan 8.360 nan 0.000 0.414 256 G N 3.273 111.978 108.800 -0.159 0.000 3.022 256 G HA2 0.019 3.978 3.960 -0.001 0.000 0.157 256 G HA3 0.019 3.978 3.960 -0.001 0.000 0.157 256 G C -0.254 174.593 174.900 -0.089 0.000 1.468 256 G CA -0.106 44.952 45.100 -0.071 0.000 1.058 256 G HN 0.690 nan 8.290 nan 0.000 0.581 257 D N -1.716 118.649 120.400 -0.057 0.000 3.035 257 D HA 0.338 4.978 4.640 -0.001 0.000 0.290 257 D C 1.281 177.530 176.300 -0.085 0.000 1.360 257 D CA -0.003 53.956 54.000 -0.068 0.000 0.862 257 D CB -0.083 40.688 40.800 -0.049 0.000 1.078 257 D HN 0.829 nan 8.370 nan 0.000 0.487 258 G N 0.738 109.479 108.800 -0.099 0.000 2.320 258 G HA2 -0.481 3.479 3.960 -0.001 0.000 0.291 258 G HA3 -0.481 3.479 3.960 -0.001 0.000 0.291 258 G C 0.981 175.798 174.900 -0.139 0.000 0.994 258 G CA 1.226 46.264 45.100 -0.103 0.000 0.760 258 G HN 0.468 nan 8.290 nan 0.000 0.514 259 Q N -1.626 118.075 119.800 -0.164 0.000 2.014 259 Q HA -0.175 4.164 4.340 -0.001 0.000 0.207 259 Q C 1.867 177.545 176.000 -0.537 0.000 0.993 259 Q CA 2.354 57.949 55.803 -0.346 0.000 0.850 259 Q CB -0.145 28.395 28.738 -0.329 0.000 0.916 259 Q HN 0.796 nan 8.270 nan 0.000 0.417 260 Y N -2.279 117.809 120.300 -0.354 0.000 2.430 260 Y HA 0.549 5.099 4.550 -0.001 0.000 0.248 260 Y C 0.128 175.916 175.900 -0.186 0.000 1.108 260 Y CA 0.093 57.978 58.100 -0.359 0.000 1.264 260 Y CB 1.168 39.182 38.460 -0.742 0.000 1.172 260 Y HN 0.067 nan 8.280 nan 0.000 0.520 261 A N -0.698 122.123 122.820 0.002 0.000 2.549 261 A HA 0.358 4.677 4.320 -0.001 0.000 0.297 261 A C 0.325 177.924 177.584 0.024 0.000 0.983 261 A CA -0.798 51.280 52.037 0.070 0.000 0.654 261 A CB 0.243 19.364 19.000 0.201 0.000 1.319 261 A HN 0.054 nan 8.150 nan 0.000 0.428 262 R N -0.488 120.009 120.500 -0.006 0.000 2.112 262 R HA -0.106 4.233 4.340 -0.001 0.000 0.242 262 R C -0.314 175.748 176.300 -0.397 0.000 1.137 262 R CA 2.179 58.163 56.100 -0.194 0.000 0.944 262 R CB -0.211 29.992 30.300 -0.163 0.000 0.857 262 R HN 0.590 nan 8.270 nan 0.000 0.435 263 F N -0.816 119.103 119.950 -0.052 0.000 2.444 263 F HA 0.389 4.915 4.527 -0.001 0.000 0.342 263 F C -0.403 175.192 175.800 -0.341 0.000 1.121 263 F CA -0.813 56.992 58.000 -0.325 0.000 0.997 263 F CB 1.547 40.229 39.000 -0.530 0.000 1.130 263 F HN -0.151 nan 8.300 nan 0.000 0.454 264 F N 1.230 120.955 119.950 -0.376 0.000 2.626 264 F HA 0.592 5.119 4.527 -0.001 0.000 0.311 264 F C -0.707 175.032 175.800 -0.101 0.000 1.088 264 F CA -0.902 56.999 58.000 -0.164 0.000 0.949 264 F CB 2.096 41.081 39.000 -0.025 0.000 1.322 264 F HN 0.231 nan 8.300 nan 0.000 0.461 265 S N 3.333 118.710 115.700 -0.540 0.000 2.433 265 S HA 0.626 5.095 4.470 -0.001 0.000 0.310 265 S C -1.230 173.210 174.600 -0.266 0.000 1.097 265 S CA -0.372 57.692 58.200 -0.226 0.000 1.103 265 S CB 0.374 63.517 63.200 -0.095 0.000 0.992 265 S HN 0.672 nan 8.310 nan 0.000 0.469 266 Q N 3.941 123.738 119.800 -0.006 0.000 2.511 266 Q HA 0.620 4.959 4.340 -0.001 0.000 0.289 266 Q C -3.080 172.971 176.000 0.084 0.000 1.021 266 Q CA -2.639 53.207 55.803 0.072 0.000 0.785 266 Q CB 1.532 30.388 28.738 0.197 0.000 1.472 266 Q HN 0.326 nan 8.270 nan 0.000 0.411 267 P HA 0.108 nan 4.420 nan 0.000 0.267 267 P C -0.969 176.392 177.300 0.101 0.000 1.209 267 P CA 0.261 63.411 63.100 0.084 0.000 0.763 267 P CB 0.540 32.282 31.700 0.070 0.000 0.816 268 L N 3.379 124.674 121.223 0.120 0.000 2.342 268 L HA 0.512 4.852 4.340 -0.001 0.000 0.271 268 L C 0.157 177.096 176.870 0.115 0.000 1.008 268 L CA -1.302 53.619 54.840 0.135 0.000 0.818 268 L CB 1.864 44.047 42.059 0.207 0.000 1.296 268 L HN 0.217 nan 8.230 nan 0.000 0.427 269 L N 3.232 124.514 121.223 0.098 0.000 2.265 269 L HA 0.505 4.845 4.340 -0.001 0.000 0.289 269 L C -0.763 176.156 176.870 0.082 0.000 1.033 269 L CA 0.066 54.949 54.840 0.072 0.000 0.814 269 L CB 0.795 42.886 42.059 0.054 0.000 1.203 269 L HN 0.400 nan 8.230 nan 0.000 0.423 270 L N 5.179 126.440 121.223 0.063 0.000 2.375 270 L HA 0.841 5.180 4.340 -0.001 0.000 0.271 270 L C 0.809 177.696 176.870 0.028 0.000 1.107 270 L CA 0.002 54.874 54.840 0.054 0.000 0.806 270 L CB 1.161 43.212 42.059 -0.013 0.000 1.146 270 L HN 0.788 nan 8.230 nan 0.000 0.447 271 G N 0.511 109.331 108.800 0.035 0.000 2.870 271 G HA2 0.290 4.250 3.960 -0.001 0.000 0.299 271 G HA3 0.290 4.250 3.960 -0.001 0.000 0.299 271 G C -0.075 174.833 174.900 0.014 0.000 1.324 271 G CA -0.597 44.514 45.100 0.019 0.000 0.808 271 G HN 0.530 nan 8.290 nan 0.000 0.535 272 K N -0.480 119.926 120.400 0.009 0.000 2.286 272 K HA -0.101 4.218 4.320 -0.001 0.000 0.203 272 K C 0.386 176.995 176.600 0.015 0.000 1.045 272 K CA 1.538 57.828 56.287 0.006 0.000 0.935 272 K CB -0.055 32.447 32.500 0.003 0.000 0.737 272 K HN 0.301 nan 8.250 nan 0.000 0.460 273 N N -0.347 118.370 118.700 0.028 0.000 2.541 273 N HA 0.167 4.907 4.740 -0.001 0.000 0.297 273 N C -0.041 175.514 175.510 0.076 0.000 1.503 273 N CA 0.298 53.370 53.050 0.037 0.000 0.919 273 N CB 1.558 40.057 38.487 0.019 0.000 1.305 273 N HN 0.253 nan 8.380 nan 0.000 0.501 274 G N -0.463 108.405 108.800 0.112 0.000 2.523 274 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.271 274 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.271 274 G C -0.338 174.720 174.900 0.264 0.000 1.146 274 G CA -0.170 45.086 45.100 0.260 0.000 0.961 274 G HN 0.167 nan 8.290 nan 0.000 0.549 275 V N 1.671 121.768 119.914 0.305 0.000 2.599 275 V HA 0.384 4.503 4.120 -0.001 0.000 0.300 275 V C 1.398 177.550 176.094 0.097 0.000 1.034 275 V CA 1.833 64.254 62.300 0.201 0.000 1.115 275 V CB 1.347 33.220 31.823 0.083 0.000 0.934 275 V HN 0.844 nan 8.190 nan 0.000 0.485 276 E N 2.842 123.094 120.200 0.085 0.000 2.290 276 E HA 0.170 4.520 4.350 -0.001 0.000 0.199 276 E C 0.511 177.135 176.600 0.040 0.000 0.912 276 E CA 0.400 56.831 56.400 0.050 0.000 0.924 276 E CB 0.576 30.303 29.700 0.045 0.000 0.901 276 E HN 0.812 nan 8.360 nan 0.000 0.487 277 E N -0.403 119.828 120.200 0.052 0.000 2.388 277 E HA 0.257 4.606 4.350 -0.001 0.000 0.289 277 E C -1.361 175.274 176.600 0.058 0.000 0.944 277 E CA -0.574 55.853 56.400 0.044 0.000 0.792 277 E CB 0.896 30.619 29.700 0.038 0.000 1.239 277 E HN -0.065 nan 8.360 nan 0.000 0.412 278 R N 3.556 124.087 120.500 0.051 0.000 2.210 278 R HA 0.294 4.634 4.340 -0.001 0.000 0.338 278 R C -0.261 176.080 176.300 0.068 0.000 1.062 278 R CA -0.346 55.794 56.100 0.067 0.000 0.902 278 R CB 0.897 31.231 30.300 0.057 0.000 1.050 278 R HN 0.256 nan 8.270 nan 0.000 0.461 279 K N 1.189 121.635 120.400 0.077 0.000 2.154 279 K HA 0.106 4.426 4.320 -0.001 0.000 0.264 279 K C 0.504 177.155 176.600 0.085 0.000 1.008 279 K CA -0.327 56.004 56.287 0.072 0.000 0.937 279 K CB 1.211 33.751 32.500 0.067 0.000 1.002 279 K HN 0.406 nan 8.250 nan 0.000 0.469 280 S N 1.456 117.202 115.700 0.077 0.000 2.576 280 S HA 0.017 4.487 4.470 -0.001 0.000 0.272 280 S C 1.210 175.866 174.600 0.093 0.000 1.352 280 S CA -0.581 57.672 58.200 0.089 0.000 1.021 280 S CB 0.199 63.443 63.200 0.074 0.000 0.887 280 S HN 0.619 nan 8.310 nan 0.000 0.542 281 I N 0.895 121.528 120.570 0.105 0.000 3.684 281 I HA 0.391 4.561 4.170 -0.001 0.000 0.304 281 I C 1.129 177.292 176.117 0.077 0.000 1.278 281 I CA 0.070 61.426 61.300 0.093 0.000 1.272 281 I CB -1.569 36.486 38.000 0.091 0.000 1.029 281 I HN 0.895 nan 8.210 nan 0.000 0.458 282 G N 1.647 110.493 108.800 0.076 0.000 2.697 282 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.240 282 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.240 282 G C -0.109 174.832 174.900 0.068 0.000 1.346 282 G CA -0.046 45.093 45.100 0.066 0.000 0.887 282 G HN 0.366 nan 8.290 nan 0.000 0.569 283 T N 1.874 116.464 114.554 0.061 0.000 2.751 283 T HA 0.454 4.804 4.350 -0.001 0.000 0.290 283 T C 0.946 175.686 174.700 0.067 0.000 0.919 283 T CA 0.148 62.285 62.100 0.061 0.000 1.136 283 T CB -0.003 68.897 68.868 0.053 0.000 0.875 283 T HN 0.536 nan 8.240 nan 0.000 0.532 284 L N 2.888 124.155 121.223 0.073 0.000 2.399 284 L HA 0.511 4.851 4.340 -0.001 0.000 0.265 284 L C 1.110 178.030 176.870 0.083 0.000 1.089 284 L CA -0.819 54.070 54.840 0.081 0.000 0.802 284 L CB 1.113 43.223 42.059 0.084 0.000 1.180 284 L HN 0.647 nan 8.230 nan 0.000 0.454 285 S N 0.303 116.062 115.700 0.098 0.000 2.745 285 S HA 0.530 4.999 4.470 -0.001 0.000 0.292 285 S C 0.866 175.538 174.600 0.120 0.000 1.133 285 S CA -0.160 58.103 58.200 0.105 0.000 0.998 285 S CB 1.691 64.960 63.200 0.114 0.000 1.087 285 S HN 0.698 nan 8.310 nan 0.000 0.551 286 A N 1.201 124.091 122.820 0.116 0.000 1.859 286 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 286 A C 1.903 179.565 177.584 0.130 0.000 1.209 286 A CA 2.171 54.272 52.037 0.107 0.000 0.639 286 A CB -1.639 17.422 19.000 0.102 0.000 0.835 286 A HN 1.052 nan 8.150 nan 0.000 0.450 287 F N 1.206 121.171 119.950 0.026 0.000 2.120 287 F HA -0.234 4.292 4.527 -0.001 0.000 0.300 287 F C 2.275 178.087 175.800 0.020 0.000 1.095 287 F CA 2.442 60.453 58.000 0.019 0.000 1.249 287 F CB -0.333 38.674 39.000 0.012 0.000 0.995 287 F HN 0.458 nan 8.300 nan 0.000 0.480 288 E N -0.560 119.832 120.200 0.319 0.000 2.106 288 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 288 E C 2.219 178.872 176.600 0.089 0.000 0.984 288 E CA 1.154 57.679 56.400 0.209 0.000 0.806 288 E CB -0.361 29.444 29.700 0.175 0.000 0.750 288 E HN 0.600 nan 8.360 nan 0.000 0.458 289 Q N 0.914 120.760 119.800 0.075 0.000 2.020 289 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 289 Q C 1.814 177.827 176.000 0.023 0.000 0.982 289 Q CA 1.796 57.633 55.803 0.057 0.000 0.838 289 Q CB -0.169 28.604 28.738 0.058 0.000 0.899 289 Q HN 0.305 nan 8.270 nan 0.000 0.423 290 N N -0.549 118.136 118.700 -0.026 0.000 2.461 290 N HA 0.021 4.761 4.740 -0.001 0.000 0.188 290 N C 1.010 176.454 175.510 -0.110 0.000 1.134 290 N CA 0.880 53.895 53.050 -0.058 0.000 0.878 290 N CB 0.044 38.488 38.487 -0.072 0.000 0.972 290 N HN 0.133 nan 8.380 nan 0.000 0.456 291 A N 0.310 123.045 122.820 -0.142 0.000 1.935 291 A HA 0.165 4.485 4.320 -0.001 0.000 0.214 291 A C 1.945 179.510 177.584 -0.031 0.000 1.178 291 A CA 0.467 52.403 52.037 -0.168 0.000 0.640 291 A CB -0.516 18.361 19.000 -0.206 0.000 0.825 291 A HN 0.264 nan 8.150 nan 0.000 0.447 292 L N 0.498 121.732 121.223 0.019 0.000 1.976 292 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 292 L C 1.980 178.901 176.870 0.085 0.000 1.071 292 L CA 2.512 57.395 54.840 0.071 0.000 0.746 292 L CB -1.174 40.930 42.059 0.075 0.000 0.890 292 L HN 0.502 nan 8.230 nan 0.000 0.432 293 E N -0.330 119.912 120.200 0.070 0.000 2.118 293 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 293 E C 1.715 178.339 176.600 0.041 0.000 0.992 293 E CA 0.954 57.394 56.400 0.067 0.000 0.804 293 E CB -0.516 29.211 29.700 0.045 0.000 0.741 293 E HN 0.676 nan 8.360 nan 0.000 0.458 294 G N 0.853 109.658 108.800 0.008 0.000 3.262 294 G HA2 0.021 3.981 3.960 -0.001 0.000 0.222 294 G HA3 0.021 3.981 3.960 -0.001 0.000 0.222 294 G C 0.975 175.881 174.900 0.011 0.000 1.269 294 G CA 0.561 45.657 45.100 -0.006 0.000 1.032 294 G HN 0.243 nan 8.290 nan 0.000 0.502 295 M N -3.152 116.473 119.600 0.043 0.000 2.088 295 M HA 0.420 4.900 4.480 -0.001 0.000 0.410 295 M C 1.098 177.453 176.300 0.092 0.000 0.861 295 M CA 0.161 55.495 55.300 0.057 0.000 1.102 295 M CB 0.085 32.718 32.600 0.056 0.000 2.196 295 M HN -0.145 nan 8.290 nan 0.000 0.741 296 L N 1.532 122.821 121.223 0.111 0.000 2.043 296 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 296 L C 1.363 178.299 176.870 0.109 0.000 1.075 296 L CA 2.329 57.251 54.840 0.138 0.000 0.752 296 L CB -1.577 40.558 42.059 0.128 0.000 0.891 296 L HN 0.454 nan 8.230 nan 0.000 0.432 297 D N -0.939 119.505 120.400 0.073 0.000 2.104 297 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 297 D C 2.111 178.446 176.300 0.058 0.000 0.994 297 D CA 1.684 55.718 54.000 0.057 0.000 0.830 297 D CB 0.023 40.844 40.800 0.035 0.000 0.959 297 D HN 0.230 nan 8.370 nan 0.000 0.452 298 T N 0.617 115.202 114.554 0.051 0.000 2.665 298 T HA -0.193 4.157 4.350 -0.001 0.000 0.268 298 T C 1.785 176.523 174.700 0.063 0.000 1.035 298 T CA 0.943 63.068 62.100 0.041 0.000 1.151 298 T CB -0.390 68.496 68.868 0.030 0.000 0.862 298 T HN 0.058 nan 8.240 nan 0.000 0.438 299 L N 1.206 122.491 121.223 0.103 0.000 2.056 299 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 299 L C 2.127 179.098 176.870 0.169 0.000 1.078 299 L CA 1.803 56.736 54.840 0.155 0.000 0.749 299 L CB -0.573 41.623 42.059 0.229 0.000 0.901 299 L HN 0.097 nan 8.230 nan 0.000 0.433 300 K N -0.321 120.167 120.400 0.146 0.000 2.147 300 K HA -0.224 4.095 4.320 -0.001 0.000 0.205 300 K C 2.132 178.797 176.600 0.107 0.000 1.049 300 K CA 1.526 57.894 56.287 0.135 0.000 0.936 300 K CB -0.176 32.385 32.500 0.102 0.000 0.722 300 K HN 0.382 nan 8.250 nan 0.000 0.446 301 K N 1.358 121.804 120.400 0.077 0.000 2.025 301 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 301 K C 1.431 178.059 176.600 0.047 0.000 1.049 301 K CA 1.743 58.057 56.287 0.046 0.000 0.933 301 K CB 0.062 32.572 32.500 0.018 0.000 0.714 301 K HN 0.008 nan 8.250 nan 0.000 0.438 302 D N 1.000 121.434 120.400 0.057 0.000 2.104 302 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 302 D C 2.021 178.381 176.300 0.100 0.000 0.994 302 D CA 1.425 55.457 54.000 0.054 0.000 0.830 302 D CB -0.142 40.690 40.800 0.055 0.000 0.959 302 D HN 0.339 nan 8.370 nan 0.000 0.452 303 I N 1.177 121.840 120.570 0.155 0.000 2.226 303 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 303 I C 2.545 178.758 176.117 0.160 0.000 1.100 303 I CA 0.938 62.355 61.300 0.195 0.000 1.374 303 I CB -0.243 37.944 38.000 0.312 0.000 1.057 303 I HN -0.086 nan 8.210 nan 0.000 0.413 304 A N 0.719 123.617 122.820 0.131 0.000 1.929 304 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 304 A C 2.219 179.866 177.584 0.104 0.000 1.176 304 A CA 1.104 53.206 52.037 0.108 0.000 0.628 304 A CB -0.661 18.387 19.000 0.080 0.000 0.816 304 A HN 0.371 nan 8.150 nan 0.000 0.444 305 L N 0.140 121.415 121.223 0.088 0.000 2.191 305 L HA 0.008 4.347 4.340 -0.001 0.000 0.212 305 L C 2.125 179.128 176.870 0.222 0.000 1.103 305 L CA 2.042 56.937 54.840 0.091 0.000 0.769 305 L CB -0.822 41.215 42.059 -0.037 0.000 0.908 305 L HN 0.271 nan 8.230 nan 0.000 0.438 306 G N -1.960 106.959 108.800 0.198 0.000 2.603 306 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.214 306 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.214 306 G C 1.310 176.319 174.900 0.182 0.000 1.140 306 G CA 0.053 45.274 45.100 0.202 0.000 0.800 306 G HN 0.379 nan 8.290 nan 0.000 0.533 307 Q N 0.876 120.768 119.800 0.154 0.000 2.050 307 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 307 Q C 2.284 178.363 176.000 0.131 0.000 0.980 307 Q CA 1.248 57.129 55.803 0.129 0.000 0.840 307 Q CB -0.346 28.460 28.738 0.112 0.000 0.898 307 Q HN 0.629 nan 8.270 nan 0.000 0.424 308 E N 0.400 120.689 120.200 0.148 0.000 2.007 308 E HA -0.210 4.140 4.350 -0.001 0.000 0.203 308 E C 1.779 178.471 176.600 0.154 0.000 1.020 308 E CA 1.079 57.560 56.400 0.136 0.000 0.845 308 E CB -0.464 29.328 29.700 0.152 0.000 0.779 308 E HN 0.183 nan 8.360 nan 0.000 0.466 309 F N 1.468 121.470 119.950 0.086 0.000 2.094 309 F HA -0.349 4.177 4.527 -0.001 0.000 0.296 309 F C 2.031 177.844 175.800 0.021 0.000 1.070 309 F CA 1.759 59.797 58.000 0.063 0.000 1.255 309 F CB -0.242 38.790 39.000 0.054 0.000 1.000 309 F HN -0.139 nan 8.300 nan 0.000 0.490 310 V N -0.460 119.526 119.914 0.120 0.000 2.331 310 V HA -0.161 3.958 4.120 -0.001 0.000 0.242 310 V C 1.196 177.262 176.094 -0.047 0.000 1.034 310 V CA 1.890 64.200 62.300 0.017 0.000 1.027 310 V CB -0.504 31.373 31.823 0.089 0.000 0.667 310 V HN 0.288 nan 8.190 nan 0.000 0.457 311 N N 1.000 119.697 118.700 -0.004 0.000 2.453 311 N HA 0.302 5.041 4.740 -0.001 0.000 0.270 311 N C -0.161 175.341 175.510 -0.014 0.000 1.195 311 N CA 0.113 53.155 53.050 -0.013 0.000 0.902 311 N CB 1.004 39.494 38.487 0.005 0.000 1.186 311 N HN 0.531 nan 8.380 nan 0.000 0.510 312 K N 0.000 120.379 120.400 -0.035 0.000 2.780 312 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 312 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 312 K CB 0.000 32.509 32.500 0.014 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543