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 3ivd_1_A DATA FIRST_RESID 21 DATA SEQUENCE LAKDVTIIYT NDLHAHVEPY KVPWIADGKR DIGGWANITT LVKQEKAKNK DATA SEQUENCE ATWFFDAGDY FTGPYISSLT KGKAIIDIXN TXPFDAVTIG NHEFDHGWDN DATA SEQUENCE TLLQLSQAKF PIVQGNIFYQ NSSKSFWDKP YTIIEKDGVK IGVIGLHGVF DATA SEQUENCE AFNDTVSAAT RVGIEARDEI KWLQRYIDEL KGKVDLTVAL IHEGVPARQS DATA SEQUENCE SXGGTDVRRA LDKDIQTASQ VKGLDILITG HAHVGTPEPI KVGNTLILST DATA SEQUENCE DSGGIDVGKL VLDYKEKPHN FTVKNFELKT IYADEWKPDQ QTKQVIDGWN DATA SEQUENCE KKLDEVVQQT VAQSPVELKR AYGESASLGN LAADALLAAA GKNTQLALTN DATA SEQUENCE SGGIRNEIPA GAITXGGVIS TFPFPNELVT XELTGKQLRS LXEHGASLSN DATA SEQUENCE GVLQVSKGLE XKYDSSKPVG QRVITLTLNG KPIEDATVYH IATQSFLADG DATA SEQUENCE GDGFTAFTEG KARNITGGYY VYHAVVDYFK AGNTITDEQL NGXRVKDIK 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 21 L HA 0.000 nan 4.340 nan 0.000 0.249 21 L C 0.000 176.896 176.870 0.043 0.000 1.165 21 L CA 0.000 54.862 54.840 0.037 0.000 0.813 21 L CB 0.000 42.076 42.059 0.029 0.000 0.961 22 A N 1.054 123.892 122.820 0.030 0.000 2.488 22 A HA 0.496 5.707 4.320 1.487 0.000 0.249 22 A C 0.164 177.797 177.584 0.082 0.000 1.083 22 A CA 0.499 52.558 52.037 0.038 0.000 0.768 22 A CB 0.238 19.251 19.000 0.021 0.000 1.017 22 A HN 0.165 nan 8.150 nan 0.000 0.496 23 K N 1.862 122.343 120.400 0.134 0.000 2.427 23 K HA 0.364 5.576 4.320 1.487 0.000 0.252 23 K C -1.525 175.184 176.600 0.181 0.000 0.931 23 K CA -0.659 55.728 56.287 0.166 0.000 0.793 23 K CB 1.295 33.931 32.500 0.227 0.000 1.211 23 K HN 0.627 nan 8.250 nan 0.000 0.426 24 D N 2.429 122.914 120.400 0.143 0.000 2.338 24 D HA 0.133 5.664 4.640 1.487 0.000 0.255 24 D C -0.913 175.491 176.300 0.174 0.000 1.237 24 D CA 0.083 54.168 54.000 0.141 0.000 0.883 24 D CB 1.074 41.935 40.800 0.101 0.000 1.087 24 D HN 0.082 nan 8.370 nan 0.000 0.485 25 V N 3.275 123.307 119.914 0.197 0.000 2.417 25 V HA 0.380 5.392 4.120 1.487 0.000 0.291 25 V C 0.264 176.485 176.094 0.212 0.000 1.024 25 V CA -0.397 62.048 62.300 0.242 0.000 0.861 25 V CB 1.962 33.861 31.823 0.126 0.000 0.985 25 V HN 0.478 nan 8.190 nan 0.000 0.436 26 T N 6.639 121.360 114.554 0.278 0.000 2.812 26 T HA 0.642 5.884 4.350 1.487 0.000 0.282 26 T C -0.405 174.445 174.700 0.249 0.000 0.990 26 T CA -0.176 62.044 62.100 0.201 0.000 0.960 26 T CB 1.063 70.005 68.868 0.123 0.000 0.948 26 T HN 0.366 nan 8.240 nan 0.000 0.438 27 I N 4.059 124.747 120.570 0.197 0.000 2.362 27 I HA 0.484 5.546 4.170 1.487 0.000 0.289 27 I C -0.402 175.854 176.117 0.232 0.000 0.994 27 I CA -0.776 60.644 61.300 0.199 0.000 1.158 27 I CB 1.372 39.497 38.000 0.209 0.000 1.315 27 I HN 0.441 nan 8.210 nan 0.000 0.451 28 I N 7.018 127.692 120.570 0.173 0.000 2.493 28 I HA 0.446 5.508 4.170 1.487 0.000 0.298 28 I C -0.990 175.348 176.117 0.368 0.000 0.998 28 I CA -0.832 60.553 61.300 0.142 0.000 1.137 28 I CB 1.715 39.671 38.000 -0.073 0.000 1.310 28 I HN 0.498 nan 8.210 nan 0.000 0.445 29 Y N 2.611 123.058 120.300 0.246 0.000 2.581 29 Y HA 0.782 6.219 4.550 1.478 0.000 0.337 29 Y C -0.722 175.323 175.900 0.242 0.000 1.108 29 Y CA -0.954 57.318 58.100 0.287 0.000 1.033 29 Y CB 1.306 39.926 38.460 0.266 0.000 1.318 29 Y HN 0.596 nan 8.280 nan 0.000 0.459 30 T N -0.302 114.420 114.554 0.280 0.000 2.864 30 T HA 0.762 6.004 4.350 1.487 0.000 0.289 30 T C -1.297 173.541 174.700 0.230 0.000 1.082 30 T CA -0.947 61.252 62.100 0.164 0.000 1.009 30 T CB 2.217 71.146 68.868 0.102 0.000 1.234 30 T HN 1.156 nan 8.240 nan 0.000 0.526 31 N N -0.901 117.892 118.700 0.156 0.000 2.598 31 N HA 0.243 5.875 4.740 1.487 0.000 0.263 31 N C -1.547 173.990 175.510 0.044 0.000 1.254 31 N CA -0.653 52.476 53.050 0.131 0.000 0.863 31 N CB 1.279 39.871 38.487 0.174 0.000 1.586 31 N HN 0.853 nan 8.380 nan 0.000 0.491 32 D N 0.528 120.929 120.400 0.001 0.000 2.723 32 D HA -0.137 5.395 4.640 1.487 0.000 0.236 32 D C 1.021 177.269 176.300 -0.085 0.000 1.138 32 D CA 0.365 54.268 54.000 -0.162 0.000 0.676 32 D CB -0.867 39.755 40.800 -0.297 0.000 1.069 32 D HN 0.531 nan 8.370 nan 0.000 0.430 33 L N -0.262 120.965 121.223 0.005 0.000 2.201 33 L HA -0.130 5.102 4.340 1.487 0.000 0.212 33 L C 1.081 178.229 176.870 0.463 0.000 1.105 33 L CA 0.883 55.867 54.840 0.240 0.000 0.775 33 L CB -0.334 41.787 42.059 0.102 0.000 0.913 33 L HN 0.380 nan 8.230 nan 0.000 0.440 34 H N -0.734 118.524 119.070 0.312 0.000 2.692 34 H HA -0.217 4.870 4.556 0.884 0.000 0.316 34 H C 1.296 176.624 175.328 0.001 0.000 1.176 34 H CA 0.633 56.774 56.048 0.155 0.000 1.142 34 H CB -1.251 28.573 29.762 0.102 0.000 1.475 34 H HN 0.495 nan 8.280 nan 0.000 0.423 35 A N -0.740 122.227 122.820 0.245 0.000 2.861 35 A HA -0.310 4.902 4.320 1.487 0.000 0.261 35 A C 0.677 177.891 177.584 -0.617 0.000 1.351 35 A CA 1.634 53.518 52.037 -0.255 0.000 0.904 35 A CB -2.300 16.510 19.000 -0.317 0.000 1.076 35 A HN 0.762 nan 8.150 nan 0.000 0.729 36 H N 0.049 118.942 119.070 -0.294 0.000 2.966 36 H HA 0.310 5.748 4.556 1.470 0.000 0.217 36 H C 1.711 176.599 175.328 -0.732 0.000 1.906 36 H CA 0.558 56.322 56.048 -0.474 0.000 1.351 36 H CB 0.060 29.588 29.762 -0.389 0.000 1.722 36 H HN 0.687 nan 8.280 nan 0.000 0.562 37 V N -1.269 118.025 119.914 -1.034 0.000 2.667 37 V HA -0.044 4.967 4.120 1.487 0.000 0.252 37 V C 0.772 176.571 176.094 -0.492 0.000 1.065 37 V CA 1.008 62.539 62.300 -1.282 0.000 1.083 37 V CB 0.081 31.276 31.823 -1.046 0.000 0.692 37 V HN 0.413 nan 8.190 nan 0.000 0.468 38 E N 0.647 120.680 120.200 -0.278 0.000 2.235 38 E HA 0.469 5.711 4.350 1.487 0.000 0.265 38 E C -2.721 173.938 176.600 0.099 0.000 0.940 38 E CA -2.720 53.638 56.400 -0.070 0.000 0.819 38 E CB 1.448 31.103 29.700 -0.076 0.000 1.206 38 E HN 0.207 nan 8.360 nan 0.000 0.409 39 P HA -0.044 nan 4.420 nan 0.000 0.266 39 P C -1.348 176.083 177.300 0.217 0.000 1.193 39 P CA 0.677 63.866 63.100 0.148 0.000 0.770 39 P CB 0.073 31.811 31.700 0.065 0.000 0.836 40 Y N -0.962 119.315 120.300 -0.038 0.000 2.670 40 Y HA 0.648 6.091 4.550 1.489 0.000 0.334 40 Y C -0.871 174.985 175.900 -0.073 0.000 1.185 40 Y CA -1.558 56.515 58.100 -0.045 0.000 1.053 40 Y CB 1.047 39.488 38.460 -0.030 0.000 1.298 40 Y HN -0.031 nan 8.280 nan 0.000 0.459 41 K N 1.593 122.000 120.400 0.012 0.000 2.118 41 K HA 0.615 5.827 4.320 1.487 0.000 0.267 41 K C -1.213 175.313 176.600 -0.123 0.000 0.991 41 K CA -0.901 55.323 56.287 -0.106 0.000 0.916 41 K CB 2.354 34.835 32.500 -0.031 0.000 1.041 41 K HN 0.608 nan 8.250 nan 0.000 0.455 42 V N 4.492 124.245 119.914 -0.269 0.000 2.444 42 V HA 0.153 5.165 4.120 1.487 0.000 0.294 42 V C -1.722 174.195 176.094 -0.296 0.000 1.022 42 V CA -1.744 60.351 62.300 -0.342 0.000 0.850 42 V CB 1.709 33.112 31.823 -0.700 0.000 0.992 42 V HN 0.509 nan 8.190 nan 0.000 0.426 43 P HA -0.133 nan 4.420 nan 0.000 0.216 43 P C 1.216 178.551 177.300 0.058 0.000 1.150 43 P CA 1.530 64.639 63.100 0.016 0.000 0.843 43 P CB 0.065 31.843 31.700 0.130 0.000 0.787 44 W N -1.304 120.008 121.300 0.019 0.000 3.345 44 W HA 0.352 5.895 4.660 1.472 0.000 0.282 44 W C -0.403 176.128 176.519 0.020 0.000 1.302 44 W CA -0.186 57.171 57.345 0.020 0.000 1.724 44 W CB -0.895 28.578 29.460 0.022 0.000 1.104 44 W HN -0.089 nan 8.180 nan 0.000 0.694 45 I N 1.512 121.914 120.570 -0.280 0.000 2.389 45 I HA 0.411 5.473 4.170 1.487 0.000 0.288 45 I C 1.053 177.117 176.117 -0.088 0.000 0.999 45 I CA -0.716 60.457 61.300 -0.211 0.000 1.129 45 I CB 1.559 39.303 38.000 -0.427 0.000 1.288 45 I HN -0.021 nan 8.210 nan 0.000 0.444 46 A N 4.705 127.520 122.820 -0.008 0.000 2.748 46 A HA -0.287 4.925 4.320 1.487 0.000 0.297 46 A C 0.928 178.504 177.584 -0.012 0.000 1.508 46 A CA 1.286 53.317 52.037 -0.009 0.000 0.799 46 A CB -1.736 17.250 19.000 -0.023 0.000 1.011 46 A HN 1.090 nan 8.150 nan 0.000 0.500 47 D N -3.086 117.318 120.400 0.007 0.000 2.811 47 D HA -0.007 5.525 4.640 1.487 0.000 0.231 47 D C 1.496 177.794 176.300 -0.004 0.000 1.157 47 D CA 2.941 56.950 54.000 0.016 0.000 0.716 47 D CB -1.317 39.495 40.800 0.021 0.000 1.077 47 D HN 2.452 nan 8.370 nan 0.000 0.428 48 G N -0.416 108.361 108.800 -0.039 0.000 2.160 48 G HA2 -0.356 4.496 3.960 1.487 0.000 0.251 48 G HA3 -0.356 4.496 3.960 1.487 0.000 0.251 48 G C 0.907 175.786 174.900 -0.035 0.000 1.008 48 G CA 0.617 45.688 45.100 -0.048 0.000 0.724 48 G HN 0.482 nan 8.290 nan 0.000 0.514 49 K N -0.738 119.642 120.400 -0.034 0.000 2.374 49 K HA 0.190 5.402 4.320 1.487 0.000 0.202 49 K C 0.888 177.469 176.600 -0.031 0.000 1.040 49 K CA -0.235 56.037 56.287 -0.026 0.000 1.085 49 K CB 1.095 33.583 32.500 -0.020 0.000 0.873 49 K HN 0.432 nan 8.250 nan 0.000 0.539 50 R N 1.657 122.133 120.500 -0.039 0.000 2.502 50 R HA 0.138 5.370 4.340 1.487 0.000 0.300 50 R C -1.350 174.932 176.300 -0.029 0.000 0.984 50 R CA -0.463 55.623 56.100 -0.023 0.000 0.882 50 R CB 1.165 31.456 30.300 -0.014 0.000 1.180 50 R HN -0.123 nan 8.270 nan 0.000 0.444 51 D N 4.303 124.692 120.400 -0.017 0.000 2.450 51 D HA 0.125 5.657 4.640 1.487 0.000 0.247 51 D C 0.126 176.386 176.300 -0.065 0.000 1.162 51 D CA 0.442 54.413 54.000 -0.050 0.000 0.879 51 D CB 0.619 41.416 40.800 -0.006 0.000 1.163 51 D HN 0.386 nan 8.370 nan 0.000 0.472 52 I N -1.140 119.276 120.570 -0.258 0.000 2.957 52 I HA 0.818 5.880 4.170 1.487 0.000 0.310 52 I C 0.842 176.760 176.117 -0.331 0.000 1.063 52 I CA -0.515 60.592 61.300 -0.321 0.000 1.033 52 I CB 1.622 39.335 38.000 -0.478 0.000 1.230 52 I HN 0.496 nan 8.210 nan 0.000 0.447 53 G N 1.618 110.296 108.800 -0.203 0.000 2.562 53 G HA2 0.403 5.255 3.960 1.487 0.000 0.250 53 G HA3 0.403 5.255 3.960 1.487 0.000 0.250 53 G C 0.315 175.256 174.900 0.068 0.000 1.269 53 G CA 0.075 45.159 45.100 -0.027 0.000 0.919 53 G HN 2.939 nan 8.290 nan 0.000 0.574 54 G N -3.572 105.358 108.800 0.216 0.000 3.434 54 G HA2 0.171 5.023 3.960 1.487 0.000 0.686 54 G HA3 0.171 5.023 3.960 1.487 0.000 0.686 54 G C 0.293 175.353 174.900 0.267 0.000 1.099 54 G CA 0.580 45.787 45.100 0.178 0.000 0.931 54 G HN 1.583 nan 8.290 nan 0.000 0.520 55 W N 1.881 123.178 121.300 -0.005 0.000 2.402 55 W HA 0.141 5.679 4.660 1.462 0.000 0.286 55 W C 2.634 179.109 176.519 -0.073 0.000 1.221 55 W CA 1.847 59.178 57.345 -0.024 0.000 1.257 55 W CB -1.004 28.472 29.460 0.027 0.000 1.120 55 W HN 1.092 nan 8.180 nan 0.000 0.551 56 A N 0.724 123.647 122.820 0.172 0.000 1.933 56 A HA -0.225 4.987 4.320 1.487 0.000 0.218 56 A C 1.978 179.548 177.584 -0.022 0.000 1.175 56 A CA 1.910 53.986 52.037 0.064 0.000 0.628 56 A CB -0.783 18.255 19.000 0.063 0.000 0.814 56 A HN 0.263 nan 8.150 nan 0.000 0.444 57 N N 0.156 118.825 118.700 -0.051 0.000 2.142 57 N HA -0.075 5.557 4.740 1.487 0.000 0.186 57 N C 1.645 176.855 175.510 -0.499 0.000 1.023 57 N CA 1.502 54.424 53.050 -0.214 0.000 0.852 57 N CB -0.452 37.915 38.487 -0.200 0.000 0.998 57 N HN 0.559 nan 8.380 nan 0.000 0.424 58 I N 1.006 121.344 120.570 -0.386 0.000 2.335 58 I HA -0.225 4.837 4.170 1.487 0.000 0.251 58 I C 1.969 177.780 176.117 -0.510 0.000 1.129 58 I CA 1.017 62.022 61.300 -0.493 0.000 1.402 58 I CB -0.411 37.389 38.000 -0.334 0.000 1.069 58 I HN 0.092 nan 8.210 nan 0.000 0.424 59 T N -0.202 114.152 114.554 -0.334 0.000 2.777 59 T HA -0.153 5.089 4.350 1.487 0.000 0.266 59 T C 1.939 176.470 174.700 -0.282 0.000 1.040 59 T CA 1.975 63.897 62.100 -0.298 0.000 1.141 59 T CB -0.303 68.480 68.868 -0.140 0.000 0.868 59 T HN 0.356 nan 8.240 nan 0.000 0.444 60 T N 2.462 116.882 114.554 -0.224 0.000 2.746 60 T HA 0.011 5.253 4.350 1.487 0.000 0.267 60 T C 1.924 176.514 174.700 -0.182 0.000 1.039 60 T CA 0.843 62.870 62.100 -0.122 0.000 1.142 60 T CB -0.460 68.427 68.868 0.031 0.000 0.866 60 T HN 0.248 nan 8.240 nan 0.000 0.444 61 L N 0.978 121.912 121.223 -0.481 0.000 2.012 61 L HA -0.116 5.116 4.340 1.487 0.000 0.210 61 L C 2.393 179.051 176.870 -0.354 0.000 1.073 61 L CA 1.444 55.981 54.840 -0.505 0.000 0.748 61 L CB -0.339 41.179 42.059 -0.901 0.000 0.891 61 L HN 0.081 nan 8.230 nan 0.000 0.431 62 V N 0.003 119.613 119.914 -0.507 0.000 2.379 62 V HA -0.252 4.760 4.120 1.487 0.000 0.245 62 V C 2.537 178.428 176.094 -0.337 0.000 1.044 62 V CA 1.950 63.925 62.300 -0.543 0.000 1.036 62 V CB -0.588 30.671 31.823 -0.940 0.000 0.664 62 V HN 0.431 nan 8.190 nan 0.000 0.453 63 K N -0.183 120.054 120.400 -0.272 0.000 2.063 63 K HA -0.256 4.956 4.320 1.487 0.000 0.208 63 K C 2.268 178.796 176.600 -0.119 0.000 1.048 63 K CA 1.790 57.975 56.287 -0.169 0.000 0.928 63 K CB -0.238 32.188 32.500 -0.124 0.000 0.713 63 K HN 0.538 nan 8.250 nan 0.000 0.442 64 Q N 0.317 120.063 119.800 -0.090 0.000 2.119 64 Q HA -0.143 5.089 4.340 1.487 0.000 0.201 64 Q C 1.957 177.923 176.000 -0.058 0.000 0.972 64 Q CA 0.982 56.761 55.803 -0.041 0.000 0.847 64 Q CB 0.118 28.874 28.738 0.030 0.000 0.903 64 Q HN 0.250 nan 8.270 nan 0.000 0.433 65 E N 0.865 121.008 120.200 -0.095 0.000 2.106 65 E HA -0.121 5.121 4.350 1.487 0.000 0.192 65 E C 1.731 178.272 176.600 -0.100 0.000 0.984 65 E CA 0.968 57.312 56.400 -0.093 0.000 0.806 65 E CB 0.049 29.672 29.700 -0.128 0.000 0.750 65 E HN 0.301 nan 8.360 nan 0.000 0.458 66 K N 0.442 120.764 120.400 -0.131 0.000 2.155 66 K HA 0.031 5.243 4.320 1.487 0.000 0.203 66 K C 2.106 178.644 176.600 -0.104 0.000 1.052 66 K CA 0.812 57.017 56.287 -0.136 0.000 0.948 66 K CB -0.013 32.389 32.500 -0.163 0.000 0.728 66 K HN -0.000 nan 8.250 nan 0.000 0.448 67 A N 1.801 124.571 122.820 -0.084 0.000 1.972 67 A HA -0.170 5.042 4.320 1.487 0.000 0.219 67 A C 1.841 179.396 177.584 -0.048 0.000 1.169 67 A CA 1.432 53.433 52.037 -0.060 0.000 0.635 67 A CB -0.168 18.803 19.000 -0.048 0.000 0.810 67 A HN 0.170 nan 8.150 nan 0.000 0.446 68 K N -1.571 118.802 120.400 -0.046 0.000 2.243 68 K HA 0.006 5.218 4.320 1.487 0.000 0.201 68 K C -0.107 176.477 176.600 -0.028 0.000 1.051 68 K CA 0.631 56.900 56.287 -0.031 0.000 0.970 68 K CB 0.085 32.570 32.500 -0.024 0.000 0.755 68 K HN 0.456 nan 8.250 nan 0.000 0.465 69 N N 0.109 118.784 118.700 -0.041 0.000 2.478 69 N HA 0.088 5.720 4.740 1.487 0.000 0.291 69 N C -0.297 175.171 175.510 -0.070 0.000 1.090 69 N CA -0.275 52.755 53.050 -0.033 0.000 0.911 69 N CB 1.246 39.728 38.487 -0.010 0.000 1.546 69 N HN -0.214 nan 8.380 nan 0.000 0.500 70 K N 1.400 121.758 120.400 -0.070 0.000 2.097 70 K HA 0.066 5.278 4.320 1.487 0.000 0.205 70 K C 0.532 177.003 176.600 -0.216 0.000 1.050 70 K CA 1.155 57.370 56.287 -0.121 0.000 0.938 70 K CB 0.102 32.553 32.500 -0.082 0.000 0.718 70 K HN 0.434 nan 8.250 nan 0.000 0.442 71 A N 2.404 125.139 122.820 -0.142 0.000 3.091 71 A HA 0.158 5.370 4.320 1.487 0.000 0.264 71 A C -0.641 176.859 177.584 -0.140 0.000 1.673 71 A CA -0.145 51.773 52.037 -0.199 0.000 1.362 71 A CB -0.344 18.743 19.000 0.146 0.000 1.137 71 A HN 0.064 nan 8.150 nan 0.000 0.617 72 T N 2.033 116.329 114.554 -0.430 0.000 2.881 72 T HA 0.430 5.672 4.350 1.487 0.000 0.291 72 T C -0.735 173.771 174.700 -0.324 0.000 0.990 72 T CA -0.282 61.722 62.100 -0.161 0.000 0.976 72 T CB 0.676 69.461 68.868 -0.138 0.000 0.970 72 T HN 0.578 nan 8.240 nan 0.000 0.438 73 W N 2.715 123.902 121.300 -0.189 0.000 2.689 73 W HA 0.606 6.157 4.660 1.484 0.000 0.340 73 W C -1.041 175.229 176.519 -0.414 0.000 1.060 73 W CA -1.007 56.112 57.345 -0.376 0.000 1.218 73 W CB 1.801 30.876 29.460 -0.642 0.000 1.410 73 W HN 0.456 nan 8.180 nan 0.000 0.528 74 F N 3.914 123.614 119.950 -0.417 0.000 2.460 74 F HA 0.534 5.954 4.527 1.489 0.000 0.341 74 F C -1.675 174.003 175.800 -0.204 0.000 1.130 74 F CA -1.972 55.831 58.000 -0.329 0.000 0.962 74 F CB 0.258 39.066 39.000 -0.320 0.000 1.171 74 F HN 0.019 nan 8.300 nan 0.000 0.436 75 F N 3.813 123.816 119.950 0.089 0.000 2.561 75 F HA 0.463 5.880 4.527 1.482 0.000 0.321 75 F C -0.175 175.572 175.800 -0.088 0.000 1.065 75 F CA -1.226 56.767 58.000 -0.011 0.000 0.934 75 F CB 1.595 40.650 39.000 0.093 0.000 1.215 75 F HN 0.371 nan 8.300 nan 0.000 0.471 76 D N 0.444 120.903 120.400 0.099 0.000 2.879 76 D HA 0.485 6.017 4.640 1.487 0.000 0.236 76 D C -0.779 175.559 176.300 0.063 0.000 1.171 76 D CA -0.424 53.594 54.000 0.030 0.000 0.868 76 D CB 2.450 43.140 40.800 -0.183 0.000 1.598 76 D HN 0.654 nan 8.370 nan 0.000 0.497 77 A N 2.452 125.345 122.820 0.123 0.000 2.476 77 A HA 0.587 5.799 4.320 1.487 0.000 0.263 77 A C 0.941 178.642 177.584 0.196 0.000 1.342 77 A CA 0.650 52.767 52.037 0.134 0.000 0.926 77 A CB -0.650 18.430 19.000 0.134 0.000 1.019 77 A HN 0.964 nan 8.150 nan 0.000 0.515 78 G N -0.866 108.001 108.800 0.112 0.000 2.655 78 G HA2 0.185 5.037 3.960 1.487 0.000 0.680 78 G HA3 0.185 5.037 3.960 1.487 0.000 0.680 78 G C -0.375 174.376 174.900 -0.249 0.000 1.302 78 G CA -0.205 44.822 45.100 -0.122 0.000 0.872 78 G HN 0.674 nan 8.290 nan 0.000 0.540 79 D N -1.642 118.371 120.400 -0.645 0.000 2.716 79 D HA -0.178 5.354 4.640 1.487 0.000 0.239 79 D C 0.907 176.858 176.300 -0.582 0.000 1.125 79 D CA 1.981 55.658 54.000 -0.539 0.000 0.681 79 D CB -1.489 39.186 40.800 -0.208 0.000 1.070 79 D HN 1.003 nan 8.370 nan 0.000 0.432 80 Y N -2.388 117.819 120.300 -0.154 0.000 2.490 80 Y HA 0.261 5.732 4.550 1.535 0.000 0.285 80 Y C 1.096 177.193 175.900 0.329 0.000 1.117 80 Y CA -0.415 57.709 58.100 0.039 0.000 1.262 80 Y CB -0.016 38.412 38.460 -0.053 0.000 1.043 80 Y HN -0.073 nan 8.280 nan 0.000 0.553 81 F N 1.831 121.714 119.950 -0.111 0.000 2.406 81 F HA 0.424 5.833 4.527 1.471 0.000 0.327 81 F C 0.781 176.586 175.800 0.007 0.000 1.153 81 F CA -0.968 57.029 58.000 -0.004 0.000 1.218 81 F CB 0.336 39.327 39.000 -0.014 0.000 1.215 81 F HN -0.040 nan 8.300 nan 0.000 0.570 82 T N 0.659 115.280 114.554 0.112 0.000 0.787 82 T HA 0.385 5.627 4.350 1.487 0.000 0.750 82 T C -0.046 174.537 174.700 -0.194 0.000 0.987 82 T CA 0.414 62.464 62.100 -0.084 0.000 3.957 82 T CB -1.276 67.537 68.868 -0.092 0.000 2.240 82 T HN 1.455 nan 8.240 nan 0.000 0.395 83 G N 3.744 112.331 108.800 -0.355 0.000 2.530 83 G HA2 0.451 5.303 3.960 1.487 0.000 0.081 83 G HA3 0.451 5.303 3.960 1.487 0.000 0.081 83 G C -3.105 171.511 174.900 -0.474 0.000 1.062 83 G CA -0.370 44.463 45.100 -0.445 0.000 1.108 83 G HN 0.692 nan 8.290 nan 0.000 0.466 84 P HA 0.137 nan 4.420 nan 0.000 0.266 84 P C 0.508 177.489 177.300 -0.532 0.000 1.186 84 P CA 0.454 63.210 63.100 -0.573 0.000 0.767 84 P CB -0.064 31.207 31.700 -0.714 0.000 0.820 85 Y N 1.853 121.975 120.300 -0.298 0.000 2.365 85 Y HA -0.168 5.276 4.550 1.490 0.000 0.287 85 Y C 1.925 177.663 175.900 -0.270 0.000 1.162 85 Y CA 0.662 58.597 58.100 -0.275 0.000 1.260 85 Y CB -1.169 37.145 38.460 -0.244 0.000 0.976 85 Y HN 0.237 nan 8.280 nan 0.000 0.548 86 I N -0.137 120.065 120.570 -0.614 0.000 2.335 86 I HA -0.322 4.740 4.170 1.487 0.000 0.251 86 I C 2.587 178.451 176.117 -0.420 0.000 1.129 86 I CA 1.704 62.749 61.300 -0.426 0.000 1.402 86 I CB -0.245 37.428 38.000 -0.545 0.000 1.069 86 I HN 0.482 nan 8.210 nan 0.000 0.424 87 S N -0.550 114.897 115.700 -0.422 0.000 2.325 87 S HA -0.160 5.202 4.470 1.487 0.000 0.214 87 S C 2.170 176.562 174.600 -0.346 0.000 1.031 87 S CA 1.669 59.615 58.200 -0.425 0.000 0.972 87 S CB -0.238 62.752 63.200 -0.351 0.000 0.908 87 S HN 0.534 nan 8.310 nan 0.000 0.453 88 S N 1.510 117.086 115.700 -0.208 0.000 2.365 88 S HA -0.039 5.323 4.470 1.487 0.000 0.225 88 S C 1.728 176.228 174.600 -0.166 0.000 1.039 88 S CA 1.553 59.697 58.200 -0.092 0.000 1.033 88 S CB -0.576 62.593 63.200 -0.051 0.000 0.887 88 S HN 0.474 nan 8.310 nan 0.000 0.447 89 L N 1.056 122.204 121.223 -0.124 0.000 2.465 89 L HA -0.018 5.214 4.340 1.487 0.000 0.224 89 L C 1.951 178.749 176.870 -0.121 0.000 1.145 89 L CA 1.229 56.025 54.840 -0.074 0.000 0.834 89 L CB -0.554 41.498 42.059 -0.011 0.000 0.944 89 L HN 0.460 nan 8.230 nan 0.000 0.451 90 T N -5.519 108.883 114.554 -0.255 0.000 3.132 90 T HA 0.149 5.391 4.350 1.487 0.000 0.274 90 T C 0.719 175.191 174.700 -0.380 0.000 1.011 90 T CA -0.501 61.422 62.100 -0.295 0.000 0.899 90 T CB 0.094 68.654 68.868 -0.514 0.000 1.089 90 T HN 0.160 nan 8.240 nan 0.000 0.543 91 K N 1.055 121.130 120.400 -0.541 0.000 2.975 91 K HA -0.233 4.979 4.320 1.487 0.000 0.257 91 K C 1.200 177.434 176.600 -0.610 0.000 1.005 91 K CA 0.571 56.379 56.287 -0.800 0.000 0.738 91 K CB -2.048 30.139 32.500 -0.523 0.000 1.236 91 K HN 0.962 nan 8.250 nan 0.000 0.483 92 G N 0.047 108.376 108.800 -0.784 0.000 2.195 92 G HA2 -0.386 4.466 3.960 1.487 0.000 0.246 92 G HA3 -0.386 4.466 3.960 1.487 0.000 0.246 92 G C 0.723 175.216 174.900 -0.679 0.000 0.984 92 G CA 0.742 45.056 45.100 -1.310 0.000 0.633 92 G HN 0.379 nan 8.290 nan 0.000 0.525 93 K N 0.772 120.915 120.400 -0.428 0.000 2.032 93 K HA 0.126 5.338 4.320 1.487 0.000 0.209 93 K C 2.861 179.242 176.600 -0.366 0.000 1.048 93 K CA 2.081 58.226 56.287 -0.236 0.000 0.927 93 K CB -0.405 32.015 32.500 -0.133 0.000 0.712 93 K HN 0.728 nan 8.250 nan 0.000 0.441 94 A N 1.340 123.654 122.820 -0.844 0.000 1.972 94 A HA -0.128 5.084 4.320 1.487 0.000 0.219 94 A C 1.988 179.251 177.584 -0.535 0.000 1.169 94 A CA 1.185 52.462 52.037 -1.266 0.000 0.635 94 A CB -0.430 17.442 19.000 -1.879 0.000 0.810 94 A HN 0.290 nan 8.150 nan 0.000 0.446 95 I N 0.384 120.736 120.570 -0.362 0.000 2.179 95 I HA -0.202 4.860 4.170 1.487 0.000 0.242 95 I C 2.357 178.594 176.117 0.201 0.000 1.088 95 I CA 1.084 62.377 61.300 -0.011 0.000 1.357 95 I CB -1.141 36.901 38.000 0.070 0.000 1.051 95 I HN 0.224 nan 8.210 nan 0.000 0.409 96 I N 0.856 121.539 120.570 0.187 0.000 2.208 96 I HA -0.289 4.773 4.170 1.487 0.000 0.245 96 I C 2.368 178.625 176.117 0.233 0.000 1.097 96 I CA 1.549 62.998 61.300 0.249 0.000 1.363 96 I CB -1.376 36.752 38.000 0.214 0.000 1.051 96 I HN 0.228 nan 8.210 nan 0.000 0.413 97 D N 0.901 121.407 120.400 0.176 0.000 2.123 97 D HA -0.097 5.435 4.640 1.487 0.000 0.196 97 D C 1.262 177.718 176.300 0.259 0.000 0.992 97 D CA 0.796 54.942 54.000 0.244 0.000 0.833 97 D CB -0.005 41.027 40.800 0.388 0.000 0.954 97 D HN 0.201 nan 8.370 nan 0.000 0.455 104 F N 1.338 121.295 119.950 0.012 0.000 2.538 104 F HA 0.124 5.545 4.527 1.490 0.000 0.371 104 F C 1.777 177.561 175.800 -0.027 0.000 1.087 104 F CA 0.589 58.453 58.000 -0.225 0.000 1.250 104 F CB 0.769 39.344 39.000 -0.709 0.000 1.110 104 F HN 0.014 nan 8.300 nan 0.000 0.570 105 D N 1.736 122.257 120.400 0.202 0.000 2.301 105 D HA 0.261 5.793 4.640 1.487 0.000 0.206 105 D C 0.315 176.852 176.300 0.394 0.000 0.979 105 D CA 0.709 54.873 54.000 0.273 0.000 0.874 105 D CB 0.533 41.487 40.800 0.257 0.000 0.968 105 D HN 0.466 nan 8.370 nan 0.000 0.510 106 A N 0.417 123.499 122.820 0.437 0.000 2.594 106 A HA 0.500 5.712 4.320 1.487 0.000 0.296 106 A C -1.040 176.651 177.584 0.179 0.000 1.056 106 A CA -0.660 51.577 52.037 0.333 0.000 0.693 106 A CB 1.359 20.539 19.000 0.299 0.000 1.278 106 A HN -0.011 nan 8.150 nan 0.000 0.408 107 V N -1.283 118.657 119.914 0.043 0.000 3.130 107 V HA 0.976 5.988 4.120 1.487 0.000 0.310 107 V C -0.217 175.854 176.094 -0.037 0.000 1.158 107 V CA 0.188 62.441 62.300 -0.078 0.000 1.029 107 V CB 1.306 32.917 31.823 -0.353 0.000 1.057 107 V HN 1.521 nan 8.190 nan 0.000 0.436 108 T N 0.979 115.519 114.554 -0.022 0.000 2.819 108 T HA 0.723 5.965 4.350 1.487 0.000 0.271 108 T C -0.688 173.965 174.700 -0.077 0.000 0.986 108 T CA -0.732 61.333 62.100 -0.058 0.000 0.989 108 T CB 1.169 70.019 68.868 -0.029 0.000 1.396 108 T HN 0.715 nan 8.240 nan 0.000 0.597 109 I N 1.587 122.072 120.570 -0.140 0.000 2.389 109 I HA 0.516 5.578 4.170 1.487 0.000 0.288 109 I C 0.784 176.797 176.117 -0.174 0.000 0.999 109 I CA -0.908 60.249 61.300 -0.238 0.000 1.129 109 I CB 1.629 39.460 38.000 -0.281 0.000 1.288 109 I HN 0.694 nan 8.210 nan 0.000 0.444 110 G N 3.651 112.186 108.800 -0.443 0.000 2.531 110 G HA2 0.143 4.995 3.960 1.487 0.000 0.313 110 G HA3 0.143 4.995 3.960 1.487 0.000 0.313 110 G C 0.828 175.641 174.900 -0.145 0.000 1.238 110 G CA -0.569 44.122 45.100 -0.683 0.000 0.994 110 G HN 0.709 nan 8.290 nan 0.000 0.493 111 N N -0.699 118.030 118.700 0.048 0.000 2.223 111 N HA -0.174 5.458 4.740 1.487 0.000 0.185 111 N C 1.255 176.734 175.510 -0.052 0.000 1.016 111 N CA 1.243 54.327 53.050 0.056 0.000 0.863 111 N CB -0.419 38.062 38.487 -0.009 0.000 0.983 111 N HN 0.565 nan 8.380 nan 0.000 0.429 112 H N 0.476 119.584 119.070 0.063 0.000 2.524 112 H HA 0.065 5.257 4.556 1.059 0.000 0.282 112 H C 1.006 176.311 175.328 -0.037 0.000 1.016 112 H CA 0.725 56.824 56.048 0.086 0.000 1.270 112 H CB 0.254 30.140 29.762 0.207 0.000 1.394 112 H HN 0.331 nan 8.280 nan 0.000 0.568 113 E N 0.072 120.107 120.200 -0.275 0.000 2.333 113 E HA -0.088 5.154 4.350 1.487 0.000 0.198 113 E C 0.934 177.272 176.600 -0.436 0.000 1.007 113 E CA 0.475 56.465 56.400 -0.684 0.000 0.845 113 E CB -0.232 28.858 29.700 -1.015 0.000 0.766 113 E HN 0.377 nan 8.360 nan 0.000 0.507 114 F N 0.048 119.946 119.950 -0.086 0.000 2.765 114 F HA 0.092 5.496 4.527 1.462 0.000 0.302 114 F C 1.336 177.136 175.800 -0.000 0.000 1.111 114 F CA 0.032 58.014 58.000 -0.030 0.000 1.359 114 F CB 0.328 39.233 39.000 -0.157 0.000 1.097 114 F HN -0.093 nan 8.300 nan 0.000 0.577 115 D N -0.735 119.736 120.400 0.119 0.000 2.218 115 D HA -0.134 5.398 4.640 1.487 0.000 0.204 115 D C 1.483 177.634 176.300 -0.248 0.000 0.976 115 D CA 1.318 55.288 54.000 -0.050 0.000 0.853 115 D CB -0.203 40.547 40.800 -0.083 0.000 0.939 115 D HN 0.388 nan 8.370 nan 0.000 0.481 116 H N -0.736 118.430 119.070 0.160 0.000 2.505 116 H HA 0.466 5.917 4.556 1.491 0.000 0.286 116 H C 1.004 176.390 175.328 0.097 0.000 1.072 116 H CA 0.433 56.545 56.048 0.106 0.000 1.141 116 H CB 0.575 30.390 29.762 0.087 0.000 1.550 116 H HN 0.032 nan 8.280 nan 0.000 0.547 117 G N 1.167 110.074 108.800 0.178 0.000 2.650 117 G HA2 -0.193 4.659 3.960 1.487 0.000 0.686 117 G HA3 -0.193 4.659 3.960 1.487 0.000 0.686 117 G C 0.624 175.662 174.900 0.230 0.000 1.205 117 G CA -0.307 44.868 45.100 0.124 0.000 0.781 117 G HN 0.432 nan 8.290 nan 0.000 0.648 118 W N 0.769 122.240 121.300 0.285 0.000 2.519 118 W HA 0.023 5.570 4.660 1.479 0.000 0.266 118 W C 1.441 178.202 176.519 0.403 0.000 1.253 118 W CA 1.611 59.189 57.345 0.388 0.000 1.274 118 W CB -0.480 29.193 29.460 0.356 0.000 1.114 118 W HN 0.701 nan 8.180 nan 0.000 0.596 119 D N 1.608 122.035 120.400 0.046 0.000 2.144 119 D HA -0.288 5.244 4.640 1.487 0.000 0.199 119 D C 1.549 177.957 176.300 0.180 0.000 0.984 119 D CA 1.644 55.690 54.000 0.077 0.000 0.834 119 D CB -1.200 39.452 40.800 -0.247 0.000 0.955 119 D HN 0.221 nan 8.370 nan 0.000 0.465 120 N N 0.216 119.007 118.700 0.151 0.000 2.166 120 N HA -0.132 5.500 4.740 1.487 0.000 0.186 120 N C 1.521 177.167 175.510 0.227 0.000 1.019 120 N CA 2.166 55.323 53.050 0.178 0.000 0.856 120 N CB -0.177 38.426 38.487 0.194 0.000 0.993 120 N HN 0.119 nan 8.380 nan 0.000 0.426 121 T N 0.810 115.508 114.554 0.240 0.000 2.652 121 T HA -0.132 5.110 4.350 1.487 0.000 0.267 121 T C 1.851 176.678 174.700 0.212 0.000 1.039 121 T CA 1.354 63.533 62.100 0.132 0.000 1.153 121 T CB -0.420 68.399 68.868 -0.081 0.000 0.863 121 T HN 0.175 nan 8.240 nan 0.000 0.428 122 L N 0.170 121.600 121.223 0.345 0.000 1.994 122 L HA -0.086 5.146 4.340 1.487 0.000 0.208 122 L C 2.506 179.513 176.870 0.227 0.000 1.071 122 L CA 0.899 55.919 54.840 0.300 0.000 0.745 122 L CB -0.663 41.551 42.059 0.258 0.000 0.892 122 L HN 0.199 nan 8.230 nan 0.000 0.431 123 L N -0.465 120.872 121.223 0.191 0.000 1.990 123 L HA -0.263 4.969 4.340 1.487 0.000 0.213 123 L C 2.701 179.656 176.870 0.142 0.000 1.072 123 L CA 1.888 56.812 54.840 0.140 0.000 0.755 123 L CB -0.625 41.505 42.059 0.118 0.000 0.889 123 L HN 0.269 nan 8.230 nan 0.000 0.432 124 Q N -0.912 118.992 119.800 0.174 0.000 2.049 124 Q HA -0.081 5.151 4.340 1.487 0.000 0.198 124 Q C 2.272 178.377 176.000 0.176 0.000 0.971 124 Q CA 1.308 57.224 55.803 0.189 0.000 0.833 124 Q CB -0.547 28.370 28.738 0.298 0.000 0.896 124 Q HN 0.412 nan 8.270 nan 0.000 0.434 125 L N 1.439 122.761 121.223 0.165 0.000 2.291 125 L HA -0.086 5.146 4.340 1.487 0.000 0.214 125 L C 2.395 179.379 176.870 0.191 0.000 1.120 125 L CA 1.453 56.353 54.840 0.101 0.000 0.799 125 L CB -0.949 41.047 42.059 -0.105 0.000 0.925 125 L HN 0.214 nan 8.230 nan 0.000 0.446 126 S N -1.119 114.711 115.700 0.218 0.000 2.440 126 S HA -0.218 5.144 4.470 1.487 0.000 0.238 126 S C 1.698 176.318 174.600 0.033 0.000 1.010 126 S CA 0.861 59.129 58.200 0.114 0.000 0.972 126 S CB -0.328 62.908 63.200 0.061 0.000 0.774 126 S HN 0.494 nan 8.310 nan 0.000 0.501 127 Q N 1.124 120.944 119.800 0.033 0.000 2.451 127 Q HA 0.410 5.642 4.340 1.487 0.000 0.206 127 Q C 0.808 176.768 176.000 -0.067 0.000 0.947 127 Q CA 0.572 56.379 55.803 0.008 0.000 0.937 127 Q CB -0.416 28.354 28.738 0.054 0.000 1.025 127 Q HN 0.742 nan 8.270 nan 0.000 0.511 128 A N 1.299 124.004 122.820 -0.192 0.000 2.440 128 A HA 0.120 5.332 4.320 1.487 0.000 0.251 128 A C 0.675 177.986 177.584 -0.456 0.000 1.089 128 A CA -0.080 51.626 52.037 -0.552 0.000 0.779 128 A CB 0.350 18.709 19.000 -1.068 0.000 1.022 128 A HN 0.108 nan 8.150 nan 0.000 0.492 129 K N 1.125 121.313 120.400 -0.353 0.000 2.404 129 K HA 0.159 5.371 4.320 1.487 0.000 0.194 129 K C -0.539 176.033 176.600 -0.047 0.000 1.023 129 K CA 0.230 56.448 56.287 -0.115 0.000 1.094 129 K CB 0.003 32.530 32.500 0.044 0.000 0.841 129 K HN 0.742 nan 8.250 nan 0.000 0.523 130 F N -0.054 119.926 119.950 0.050 0.000 2.483 130 F HA 0.566 5.983 4.527 1.483 0.000 0.329 130 F C -2.626 173.204 175.800 0.050 0.000 1.064 130 F CA -3.950 54.086 58.000 0.059 0.000 0.986 130 F CB -0.270 38.770 39.000 0.067 0.000 1.218 130 F HN -0.325 nan 8.300 nan 0.000 0.484 131 P HA 0.276 nan 4.420 nan 0.000 0.268 131 P C -0.803 176.623 177.300 0.209 0.000 1.204 131 P CA 0.238 63.444 63.100 0.178 0.000 0.768 131 P CB 0.641 32.456 31.700 0.192 0.000 0.842 132 I N 3.232 123.910 120.570 0.180 0.000 2.418 132 I HA 0.304 5.366 4.170 1.487 0.000 0.287 132 I C -0.106 176.118 176.117 0.178 0.000 1.008 132 I CA -1.069 60.294 61.300 0.105 0.000 1.104 132 I CB 1.860 39.822 38.000 -0.064 0.000 1.264 132 I HN 0.080 nan 8.210 nan 0.000 0.438 133 V N 3.340 123.270 119.914 0.026 0.000 2.513 133 V HA 0.710 5.722 4.120 1.487 0.000 0.299 133 V C -0.616 175.450 176.094 -0.046 0.000 1.035 133 V CA -0.382 61.947 62.300 0.048 0.000 0.889 133 V CB 1.660 33.497 31.823 0.023 0.000 0.988 133 V HN 0.775 nan 8.190 nan 0.000 0.440 134 Q N 2.940 122.757 119.800 0.028 0.000 2.418 134 Q HA 0.437 5.669 4.340 1.487 0.000 0.240 134 Q C -0.120 175.873 176.000 -0.011 0.000 0.859 134 Q CA 0.417 56.209 55.803 -0.019 0.000 0.916 134 Q CB 1.609 30.281 28.738 -0.109 0.000 1.448 134 Q HN 1.165 nan 8.270 nan 0.000 0.439 135 G N 2.620 111.394 108.800 -0.043 0.000 3.651 135 G HA2 0.108 4.960 3.960 1.487 0.000 0.279 135 G HA3 0.108 4.960 3.960 1.487 0.000 0.279 135 G C 0.319 175.109 174.900 -0.183 0.000 1.024 135 G CA 0.056 45.111 45.100 -0.075 0.000 0.813 135 G HN 0.541 nan 8.290 nan 0.000 0.518 136 N N -0.019 118.488 118.700 -0.321 0.000 2.142 136 N HA 0.146 5.778 4.740 1.487 0.000 0.233 136 N C -0.363 174.838 175.510 -0.515 0.000 1.335 136 N CA -0.288 52.485 53.050 -0.462 0.000 0.837 136 N CB 0.119 38.550 38.487 -0.094 0.000 1.238 136 N HN 0.158 nan 8.380 nan 0.000 0.501 137 I N 1.250 121.422 120.570 -0.663 0.000 2.359 137 I HA 0.433 5.495 4.170 1.487 0.000 0.294 137 I C -0.774 174.846 176.117 -0.828 0.000 0.987 137 I CA -0.636 60.276 61.300 -0.647 0.000 1.225 137 I CB 0.660 38.333 38.000 -0.544 0.000 1.366 137 I HN -0.195 nan 8.210 nan 0.000 0.466 138 F N 3.891 123.611 119.950 -0.383 0.000 2.603 138 F HA 0.452 5.872 4.527 1.488 0.000 0.317 138 F C -0.397 175.175 175.800 -0.381 0.000 1.066 138 F CA -0.828 57.008 58.000 -0.273 0.000 0.941 138 F CB 1.109 40.003 39.000 -0.177 0.000 1.291 138 F HN 0.181 nan 8.300 nan 0.000 0.472 139 Y N 1.428 121.761 120.300 0.055 0.000 2.511 139 Y HA 0.115 5.560 4.550 1.492 0.000 0.332 139 Y C 0.637 176.535 175.900 -0.002 0.000 1.177 139 Y CA -0.147 57.931 58.100 -0.036 0.000 1.422 139 Y CB 0.204 38.646 38.460 -0.030 0.000 1.271 139 Y HN 0.395 nan 8.280 nan 0.000 0.550 140 Q N 2.264 122.107 119.800 0.073 0.000 2.349 140 Q HA -0.046 5.186 4.340 1.487 0.000 0.287 140 Q C 0.102 176.144 176.000 0.069 0.000 1.044 140 Q CA 0.207 56.037 55.803 0.045 0.000 0.918 140 Q CB 0.024 28.778 28.738 0.026 0.000 1.242 140 Q HN 0.751 nan 8.270 nan 0.000 0.405 141 N N -0.019 118.702 118.700 0.035 0.000 2.721 141 N HA -0.205 5.427 4.740 1.487 0.000 0.249 141 N C -1.203 174.330 175.510 0.039 0.000 1.072 141 N CA 0.937 54.004 53.050 0.028 0.000 0.710 141 N CB -0.538 37.967 38.487 0.029 0.000 0.993 141 N HN 0.406 nan 8.380 nan 0.000 0.547 142 S N -1.621 114.110 115.700 0.052 0.000 2.556 142 S HA 0.577 5.939 4.470 1.487 0.000 0.271 142 S C 0.658 175.293 174.600 0.058 0.000 1.135 142 S CA -0.137 58.106 58.200 0.071 0.000 0.858 142 S CB 1.294 64.575 63.200 0.135 0.000 1.114 142 S HN 0.276 nan 8.310 nan 0.000 0.468 143 S N 1.932 117.668 115.700 0.060 0.000 2.593 143 S HA 0.201 5.563 4.470 1.487 0.000 0.217 143 S C 0.507 175.242 174.600 0.226 0.000 0.966 143 S CA -0.104 58.132 58.200 0.060 0.000 0.914 143 S CB -0.314 62.916 63.200 0.051 0.000 0.776 143 S HN 0.631 nan 8.310 nan 0.000 0.523 144 K N 2.501 123.054 120.400 0.255 0.000 2.322 144 K HA 0.225 5.437 4.320 1.487 0.000 0.283 144 K C 0.016 176.866 176.600 0.417 0.000 1.042 144 K CA -0.148 56.306 56.287 0.280 0.000 0.958 144 K CB 0.661 33.261 32.500 0.167 0.000 0.984 144 K HN 0.213 nan 8.250 nan 0.000 0.473 145 S N 3.723 119.555 115.700 0.219 0.000 2.580 145 S HA 0.044 5.406 4.470 1.487 0.000 0.274 145 S C 0.896 175.505 174.600 0.016 0.000 1.329 145 S CA -0.634 57.506 58.200 -0.100 0.000 1.036 145 S CB 0.393 63.448 63.200 -0.242 0.000 0.919 145 S HN 0.618 nan 8.310 nan 0.000 0.515 146 F N 5.110 124.870 119.950 -0.316 0.000 2.113 146 F HA 0.226 5.646 4.527 1.488 0.000 0.297 146 F C 0.898 176.722 175.800 0.041 0.000 1.103 146 F CA 0.680 58.530 58.000 -0.250 0.000 1.248 146 F CB -0.116 38.657 39.000 -0.378 0.000 0.999 146 F HN 0.640 nan 8.300 nan 0.000 0.475 147 W N 2.207 123.334 121.300 -0.289 0.000 2.497 147 W HA 0.159 5.723 4.660 1.506 0.000 0.359 147 W C 0.483 176.860 176.519 -0.236 0.000 1.131 147 W CA -0.195 56.960 57.345 -0.317 0.000 1.280 147 W CB 0.955 30.321 29.460 -0.157 0.000 1.319 147 W HN 0.180 nan 8.180 nan 0.000 0.626 148 D N 1.190 121.090 120.400 -0.833 0.000 2.360 148 D HA 0.001 5.533 4.640 1.487 0.000 0.210 148 D C -0.099 175.977 176.300 -0.373 0.000 1.047 148 D CA 0.328 54.005 54.000 -0.538 0.000 0.854 148 D CB 0.428 40.868 40.800 -0.600 0.000 0.936 148 D HN 0.134 nan 8.370 nan 0.000 0.514 149 K N 1.327 121.559 120.400 -0.279 0.000 2.616 149 K HA 0.228 5.440 4.320 1.487 0.000 0.241 149 K C -2.261 174.294 176.600 -0.075 0.000 0.961 149 K CA -1.637 54.551 56.287 -0.164 0.000 0.942 149 K CB 2.701 35.156 32.500 -0.076 0.000 1.153 149 K HN -0.292 nan 8.250 nan 0.000 0.452 150 P HA -0.051 nan 4.420 nan 0.000 0.221 150 P C -0.496 176.619 177.300 -0.308 0.000 1.155 150 P CA 0.835 63.715 63.100 -0.367 0.000 0.812 150 P CB 0.078 31.386 31.700 -0.654 0.000 0.801 151 Y N -4.148 115.989 120.300 -0.272 0.000 2.725 151 Y HA 0.815 6.256 4.550 1.484 0.000 0.333 151 Y C -0.906 174.943 175.900 -0.085 0.000 1.242 151 Y CA -1.238 56.752 58.100 -0.184 0.000 1.059 151 Y CB 0.416 38.742 38.460 -0.224 0.000 1.306 151 Y HN -0.297 nan 8.280 nan 0.000 0.454 152 T N 0.951 115.626 114.554 0.202 0.000 2.821 152 T HA 0.669 5.911 4.350 1.487 0.000 0.306 152 T C -1.997 172.814 174.700 0.185 0.000 1.313 152 T CA -0.709 61.477 62.100 0.144 0.000 1.012 152 T CB 1.202 70.121 68.868 0.086 0.000 1.298 152 T HN 0.696 nan 8.240 nan 0.000 0.502 153 I N 3.473 124.142 120.570 0.165 0.000 2.382 153 I HA 0.492 5.554 4.170 1.487 0.000 0.286 153 I C -0.646 175.584 176.117 0.189 0.000 1.002 153 I CA -0.738 60.657 61.300 0.159 0.000 1.135 153 I CB 1.510 39.594 38.000 0.140 0.000 1.288 153 I HN 0.476 nan 8.210 nan 0.000 0.448 154 I N 6.174 126.902 120.570 0.263 0.000 2.382 154 I HA 0.289 5.351 4.170 1.487 0.000 0.285 154 I C -0.071 176.335 176.117 0.482 0.000 1.007 154 I CA -0.360 61.162 61.300 0.369 0.000 1.142 154 I CB 1.592 39.895 38.000 0.505 0.000 1.289 154 I HN 0.603 nan 8.210 nan 0.000 0.453 155 E N 7.538 127.922 120.200 0.306 0.000 2.179 155 E HA 0.494 5.736 4.350 1.487 0.000 0.275 155 E C -1.222 175.474 176.600 0.160 0.000 0.945 155 E CA -0.726 55.841 56.400 0.277 0.000 0.792 155 E CB 1.249 31.050 29.700 0.168 0.000 1.125 155 E HN 0.447 nan 8.360 nan 0.000 0.397 156 K N 3.652 124.144 120.400 0.154 0.000 2.565 156 K HA 0.155 5.367 4.320 1.487 0.000 0.249 156 K C -1.284 175.321 176.600 0.007 0.000 0.958 156 K CA -0.805 55.421 56.287 -0.103 0.000 0.806 156 K CB 1.486 33.618 32.500 -0.614 0.000 1.194 156 K HN 0.611 nan 8.250 nan 0.000 0.434 157 D N 1.766 122.165 120.400 -0.001 0.000 2.723 157 D HA -0.181 5.351 4.640 1.487 0.000 0.236 157 D C 0.768 177.125 176.300 0.094 0.000 1.138 157 D CA 2.102 56.124 54.000 0.038 0.000 0.676 157 D CB -0.956 39.859 40.800 0.025 0.000 1.069 157 D HN 1.040 nan 8.370 nan 0.000 0.430 158 G N -2.060 106.801 108.800 0.101 0.000 2.184 158 G HA2 -0.282 4.570 3.960 1.487 0.000 0.264 158 G HA3 -0.282 4.570 3.960 1.487 0.000 0.264 158 G C 0.370 175.362 174.900 0.154 0.000 0.975 158 G CA 0.361 45.533 45.100 0.121 0.000 0.642 158 G HN 0.944 nan 8.290 nan 0.000 0.536 159 V N 1.338 121.363 119.914 0.186 0.000 2.370 159 V HA 0.452 5.464 4.120 1.487 0.000 0.283 159 V C 0.307 176.529 176.094 0.214 0.000 1.023 159 V CA -0.687 61.709 62.300 0.159 0.000 0.857 159 V CB 1.603 33.511 31.823 0.141 0.000 0.985 159 V HN 0.278 nan 8.190 nan 0.000 0.443 160 K N 6.087 126.545 120.400 0.096 0.000 2.240 160 K HA 0.623 5.835 4.320 1.487 0.000 0.271 160 K C -0.935 175.654 176.600 -0.017 0.000 1.018 160 K CA -0.351 56.000 56.287 0.107 0.000 0.874 160 K CB 1.786 34.341 32.500 0.092 0.000 1.098 160 K HN 0.537 nan 8.250 nan 0.000 0.458 161 I N 1.944 122.505 120.570 -0.014 0.000 2.378 161 I HA 0.233 5.295 4.170 1.487 0.000 0.291 161 I C 0.578 176.665 176.117 -0.050 0.000 0.992 161 I CA -0.787 60.406 61.300 -0.180 0.000 1.154 161 I CB 1.839 39.536 38.000 -0.506 0.000 1.315 161 I HN 0.645 nan 8.210 nan 0.000 0.448 162 G N 5.754 114.503 108.800 -0.084 0.000 2.338 162 G HA2 0.536 5.388 3.960 1.487 0.000 0.298 162 G HA3 0.536 5.388 3.960 1.487 0.000 0.298 162 G C -0.658 174.171 174.900 -0.120 0.000 1.140 162 G CA -0.230 44.838 45.100 -0.053 0.000 0.860 162 G HN 0.364 nan 8.290 nan 0.000 0.470 163 V N 3.924 123.789 119.914 -0.083 0.000 2.444 163 V HA 0.422 5.434 4.120 1.487 0.000 0.294 163 V C -0.091 175.960 176.094 -0.072 0.000 1.022 163 V CA -0.608 61.573 62.300 -0.199 0.000 0.850 163 V CB 1.322 32.948 31.823 -0.328 0.000 0.992 163 V HN 0.641 nan 8.190 nan 0.000 0.426 164 I N 3.333 123.854 120.570 -0.081 0.000 2.460 164 I HA 0.745 5.806 4.170 1.487 0.000 0.298 164 I C 0.751 176.861 176.117 -0.013 0.000 0.989 164 I CA -0.306 60.997 61.300 0.006 0.000 1.173 164 I CB 1.970 40.006 38.000 0.060 0.000 1.338 164 I HN 0.721 nan 8.210 nan 0.000 0.456 165 G N 6.498 115.304 108.800 0.010 0.000 2.470 165 G HA2 0.790 5.642 3.960 1.487 0.000 0.320 165 G HA3 0.790 5.642 3.960 1.487 0.000 0.320 165 G C -1.120 173.815 174.900 0.059 0.000 1.245 165 G CA -0.368 44.737 45.100 0.008 0.000 0.935 165 G HN 0.426 nan 8.290 nan 0.000 0.476 166 L N 1.586 122.855 121.223 0.075 0.000 2.466 166 L HA 0.490 5.722 4.340 1.487 0.000 0.258 166 L C -1.033 175.912 176.870 0.125 0.000 0.973 166 L CA -1.161 53.749 54.840 0.116 0.000 0.826 166 L CB 3.045 45.194 42.059 0.151 0.000 1.372 166 L HN 0.492 nan 8.230 nan 0.000 0.409 167 H N 0.713 119.816 119.070 0.054 0.000 2.489 167 H HA 0.415 5.852 4.556 1.468 0.000 0.343 167 H C -0.307 175.062 175.328 0.069 0.000 1.086 167 H CA -0.434 55.663 56.048 0.083 0.000 1.198 167 H CB 2.234 32.049 29.762 0.089 0.000 1.490 167 H HN 0.762 nan 8.280 nan 0.000 0.504 168 G N 2.802 111.678 108.800 0.128 0.000 2.380 168 G HA2 0.145 4.997 3.960 1.487 0.000 0.242 168 G HA3 0.145 4.997 3.960 1.487 0.000 0.242 168 G C 1.014 176.091 174.900 0.295 0.000 1.298 168 G CA -0.281 44.926 45.100 0.179 0.000 0.878 168 G HN 0.532 nan 8.290 nan 0.000 0.542 169 V N 3.237 123.277 119.914 0.210 0.000 2.295 169 V HA -0.172 4.840 4.120 1.487 0.000 0.246 169 V C 2.260 178.479 176.094 0.208 0.000 1.049 169 V CA 2.027 64.429 62.300 0.170 0.000 1.024 169 V CB -0.936 30.963 31.823 0.127 0.000 0.648 169 V HN 0.746 nan 8.190 nan 0.000 0.447 170 F N 1.735 121.748 119.950 0.105 0.000 2.069 170 F HA -0.220 5.200 4.527 1.487 0.000 0.298 170 F C 2.302 178.172 175.800 0.117 0.000 1.113 170 F CA 1.814 59.869 58.000 0.093 0.000 1.214 170 F CB -0.659 38.383 39.000 0.070 0.000 0.978 170 F HN 0.068 nan 8.300 nan 0.000 0.474 171 A N -0.271 122.585 122.820 0.059 0.000 1.933 171 A HA -0.202 5.010 4.320 1.487 0.000 0.218 171 A C 2.183 179.770 177.584 0.005 0.000 1.175 171 A CA 1.567 53.563 52.037 -0.069 0.000 0.628 171 A CB -1.624 17.250 19.000 -0.210 0.000 0.814 171 A HN 0.573 nan 8.150 nan 0.000 0.444 172 F N 1.334 121.273 119.950 -0.018 0.000 2.102 172 F HA -0.190 5.235 4.527 1.496 0.000 0.298 172 F C 2.089 177.734 175.800 -0.259 0.000 1.105 172 F CA 2.070 59.908 58.000 -0.269 0.000 1.239 172 F CB -0.128 38.626 39.000 -0.411 0.000 0.991 172 F HN 0.215 nan 8.300 nan 0.000 0.474 173 N N 0.315 119.012 118.700 -0.006 0.000 2.244 173 N HA -0.176 5.456 4.740 1.487 0.000 0.183 173 N C 1.428 176.800 175.510 -0.230 0.000 1.016 173 N CA 1.490 54.479 53.050 -0.103 0.000 0.866 173 N CB -0.627 37.830 38.487 -0.051 0.000 0.980 173 N HN 0.377 nan 8.380 nan 0.000 0.430 174 D N -0.298 119.890 120.400 -0.352 0.000 2.123 174 D HA -0.051 5.481 4.640 1.487 0.000 0.200 174 D C 1.574 177.838 176.300 -0.061 0.000 0.976 174 D CA 1.383 55.184 54.000 -0.332 0.000 0.831 174 D CB 0.064 40.480 40.800 -0.640 0.000 0.974 174 D HN 0.382 nan 8.370 nan 0.000 0.469 175 T N -3.130 111.392 114.554 -0.055 0.000 3.004 175 T HA 0.273 5.515 4.350 1.487 0.000 0.266 175 T C 0.351 175.003 174.700 -0.080 0.000 0.986 175 T CA -0.407 61.732 62.100 0.064 0.000 0.902 175 T CB 0.147 69.091 68.868 0.128 0.000 1.118 175 T HN -0.178 nan 8.240 nan 0.000 0.522 176 V N 2.763 122.501 119.914 -0.293 0.000 2.406 176 V HA 0.466 5.478 4.120 1.487 0.000 0.272 176 V C 0.741 176.748 176.094 -0.146 0.000 1.043 176 V CA -0.748 61.303 62.300 -0.415 0.000 0.915 176 V CB 1.128 32.298 31.823 -1.088 0.000 0.988 176 V HN 0.501 nan 8.190 nan 0.000 0.466 177 S N 3.972 119.691 115.700 0.032 0.000 2.558 177 S HA 0.173 5.535 4.470 1.487 0.000 0.293 177 S C 1.551 176.143 174.600 -0.014 0.000 1.292 177 S CA 0.134 58.430 58.200 0.160 0.000 1.063 177 S CB 0.863 64.168 63.200 0.175 0.000 0.831 177 S HN 1.020 nan 8.310 nan 0.000 0.499 178 A N 5.258 128.047 122.820 -0.052 0.000 1.917 178 A HA -0.081 5.131 4.320 1.487 0.000 0.219 178 A C 2.351 179.940 177.584 0.009 0.000 1.182 178 A CA 2.108 54.116 52.037 -0.048 0.000 0.633 178 A CB -1.330 17.631 19.000 -0.064 0.000 0.819 178 A HN 1.228 nan 8.150 nan 0.000 0.448 179 A N -0.765 122.070 122.820 0.025 0.000 2.121 179 A HA 0.014 5.226 4.320 1.487 0.000 0.218 179 A C 2.139 179.764 177.584 0.070 0.000 1.154 179 A CA 2.091 54.158 52.037 0.050 0.000 0.679 179 A CB -0.925 18.105 19.000 0.049 0.000 0.795 179 A HN 0.841 nan 8.150 nan 0.000 0.458 180 T N -3.048 111.549 114.554 0.072 0.000 3.069 180 T HA 0.192 5.434 4.350 1.487 0.000 0.252 180 T C 0.895 175.736 174.700 0.235 0.000 1.053 180 T CA 0.400 62.571 62.100 0.118 0.000 0.964 180 T CB 0.003 68.935 68.868 0.107 0.000 1.005 180 T HN 0.525 nan 8.240 nan 0.000 0.532 181 R N 0.212 120.819 120.500 0.178 0.000 2.642 181 R HA 0.500 5.732 4.340 1.487 0.000 0.435 181 R C -0.714 175.720 176.300 0.224 0.000 1.046 181 R CA -0.641 55.579 56.100 0.200 0.000 1.103 181 R CB -1.212 29.038 30.300 -0.083 0.000 1.425 181 R HN 0.170 nan 8.270 nan 0.000 0.586 182 V N 1.757 121.866 119.914 0.325 0.000 2.458 182 V HA 0.316 5.328 4.120 1.487 0.000 0.287 182 V C 1.511 177.816 176.094 0.352 0.000 1.009 182 V CA 1.384 63.851 62.300 0.278 0.000 1.091 182 V CB 0.339 32.309 31.823 0.246 0.000 0.960 182 V HN 0.849 nan 8.190 nan 0.000 0.476 183 G N 4.450 113.349 108.800 0.165 0.000 2.175 183 G HA2 -0.211 4.641 3.960 1.487 0.000 0.244 183 G HA3 -0.211 4.641 3.960 1.487 0.000 0.244 183 G C -0.021 174.844 174.900 -0.058 0.000 0.982 183 G CA 0.196 45.369 45.100 0.122 0.000 0.641 183 G HN 1.058 nan 8.290 nan 0.000 0.527 184 I N -2.385 118.056 120.570 -0.215 0.000 3.002 184 I HA 0.999 6.061 4.170 1.487 0.000 0.310 184 I C -0.525 175.388 176.117 -0.339 0.000 1.087 184 I CA -1.080 59.948 61.300 -0.454 0.000 1.017 184 I CB 2.317 39.790 38.000 -0.878 0.000 1.226 184 I HN 0.349 nan 8.210 nan 0.000 0.443 185 E N 3.011 122.912 120.200 -0.499 0.000 2.388 185 E HA 0.669 5.911 4.350 1.487 0.000 0.280 185 E C -1.807 174.334 176.600 -0.764 0.000 1.019 185 E CA -1.226 54.842 56.400 -0.553 0.000 0.806 185 E CB 1.615 31.179 29.700 -0.227 0.000 1.246 185 E HN 0.918 nan 8.360 nan 0.000 0.443 186 A N 2.149 124.383 122.820 -0.978 0.000 2.316 186 A HA 0.667 5.879 4.320 1.487 0.000 0.284 186 A C -0.295 177.187 177.584 -0.170 0.000 1.115 186 A CA -0.505 51.175 52.037 -0.596 0.000 0.812 186 A CB 0.579 19.241 19.000 -0.564 0.000 1.064 186 A HN 0.558 nan 8.150 nan 0.000 0.489 187 R N 0.747 121.265 120.500 0.030 0.000 2.750 187 R HA 0.251 5.483 4.340 1.487 0.000 0.281 187 R C -1.171 175.305 176.300 0.293 0.000 0.972 187 R CA -1.030 55.172 56.100 0.169 0.000 0.912 187 R CB 1.344 31.790 30.300 0.242 0.000 1.187 187 R HN 0.862 nan 8.270 nan 0.000 0.464 188 D N 3.493 124.034 120.400 0.234 0.000 7.216 188 D HA -0.169 5.363 4.640 1.487 0.000 0.166 188 D C 1.198 177.665 176.300 0.278 0.000 1.310 188 D CA 0.663 54.779 54.000 0.194 0.000 0.825 188 D CB 0.589 41.444 40.800 0.091 0.000 1.567 188 D HN 0.562 nan 8.370 nan 0.000 0.908 189 E N 4.160 124.488 120.200 0.213 0.000 2.153 189 E HA -0.199 5.043 4.350 1.487 0.000 0.194 189 E C 1.827 178.527 176.600 0.167 0.000 0.988 189 E CA 0.577 57.110 56.400 0.223 0.000 0.811 189 E CB -0.090 29.705 29.700 0.159 0.000 0.746 189 E HN 0.512 nan 8.360 nan 0.000 0.466 190 I N 2.000 122.624 120.570 0.090 0.000 2.286 190 I HA -0.170 4.892 4.170 1.487 0.000 0.245 190 I C 2.654 178.754 176.117 -0.029 0.000 1.104 190 I CA 1.140 62.457 61.300 0.029 0.000 1.397 190 I CB -1.195 36.808 38.000 0.005 0.000 1.072 190 I HN 0.170 nan 8.210 nan 0.000 0.417 191 K N 0.468 120.817 120.400 -0.085 0.000 2.032 191 K HA -0.229 4.983 4.320 1.487 0.000 0.209 191 K C 2.269 178.631 176.600 -0.397 0.000 1.048 191 K CA 1.980 58.104 56.287 -0.272 0.000 0.927 191 K CB -0.295 31.974 32.500 -0.385 0.000 0.712 191 K HN 0.242 nan 8.250 nan 0.000 0.441 192 W N 0.911 122.145 121.300 -0.109 0.000 2.418 192 W HA -0.100 5.452 4.660 1.488 0.000 0.292 192 W C 2.049 178.397 176.519 -0.285 0.000 1.213 192 W CA 0.041 57.231 57.345 -0.259 0.000 1.283 192 W CB -0.404 29.010 29.460 -0.077 0.000 1.119 192 W HN 0.169 nan 8.180 nan 0.000 0.542 193 L N 0.907 122.204 121.223 0.123 0.000 2.012 193 L HA -0.249 4.983 4.340 1.487 0.000 0.210 193 L C 2.407 179.290 176.870 0.023 0.000 1.073 193 L CA 2.233 57.147 54.840 0.123 0.000 0.748 193 L CB -1.395 40.722 42.059 0.097 0.000 0.891 193 L HN 0.036 nan 8.230 nan 0.000 0.431 194 Q N -0.484 119.286 119.800 -0.050 0.000 2.119 194 Q HA -0.227 5.005 4.340 1.487 0.000 0.201 194 Q C 2.409 178.347 176.000 -0.104 0.000 0.972 194 Q CA 1.767 57.527 55.803 -0.072 0.000 0.847 194 Q CB -0.218 28.465 28.738 -0.091 0.000 0.903 194 Q HN 0.446 nan 8.270 nan 0.000 0.433 195 R N -1.160 119.219 120.500 -0.202 0.000 2.083 195 R HA -0.175 5.057 4.340 1.487 0.000 0.237 195 R C 1.741 177.992 176.300 -0.081 0.000 1.137 195 R CA 1.876 57.841 56.100 -0.225 0.000 0.951 195 R CB -0.496 29.542 30.300 -0.436 0.000 0.851 195 R HN 0.353 nan 8.270 nan 0.000 0.434 196 Y N -0.059 120.284 120.300 0.071 0.000 2.263 196 Y HA 0.011 5.451 4.550 1.484 0.000 0.292 196 Y C 2.059 177.858 175.900 -0.169 0.000 1.130 196 Y CA 0.500 58.583 58.100 -0.028 0.000 1.179 196 Y CB -0.424 38.068 38.460 0.052 0.000 0.998 196 Y HN 0.032 nan 8.280 nan 0.000 0.532 197 I N 0.156 120.748 120.570 0.038 0.000 2.118 197 I HA -0.351 4.711 4.170 1.487 0.000 0.241 197 I C 1.819 177.909 176.117 -0.045 0.000 1.070 197 I CA 1.793 63.076 61.300 -0.027 0.000 1.327 197 I CB -0.313 37.678 38.000 -0.017 0.000 1.034 197 I HN 0.151 nan 8.210 nan 0.000 0.405 198 D N 0.517 120.899 120.400 -0.032 0.000 2.178 198 D HA -0.159 5.373 4.640 1.487 0.000 0.202 198 D C 2.075 178.365 176.300 -0.018 0.000 0.974 198 D CA 1.070 55.052 54.000 -0.029 0.000 0.841 198 D CB -0.252 40.528 40.800 -0.034 0.000 0.953 198 D HN 0.443 nan 8.370 nan 0.000 0.478 199 E N -0.087 120.112 120.200 -0.002 0.000 2.204 199 E HA -0.037 5.205 4.350 1.487 0.000 0.194 199 E C 1.919 178.491 176.600 -0.047 0.000 0.989 199 E CA 0.332 56.746 56.400 0.022 0.000 0.824 199 E CB 0.089 29.871 29.700 0.137 0.000 0.756 199 E HN 0.279 nan 8.360 nan 0.000 0.477 200 L N 0.657 121.798 121.223 -0.137 0.000 2.529 200 L HA 0.053 5.285 4.340 1.487 0.000 0.223 200 L C 1.100 177.929 176.870 -0.068 0.000 1.113 200 L CA 0.003 54.755 54.840 -0.145 0.000 0.861 200 L CB 0.134 42.050 42.059 -0.238 0.000 1.012 200 L HN -0.094 nan 8.230 nan 0.000 0.461 201 K N 0.667 121.035 120.400 -0.053 0.000 2.447 201 K HA 0.153 5.365 4.320 1.487 0.000 0.281 201 K C 1.087 177.670 176.600 -0.028 0.000 1.031 201 K CA 0.939 57.200 56.287 -0.043 0.000 1.019 201 K CB 0.292 32.769 32.500 -0.038 0.000 0.918 201 K HN 0.200 nan 8.250 nan 0.000 0.476 202 G N 3.727 112.508 108.800 -0.031 0.000 2.199 202 G HA2 -0.278 4.573 3.960 1.487 0.000 0.254 202 G HA3 -0.278 4.573 3.960 1.487 0.000 0.254 202 G C 0.584 175.490 174.900 0.010 0.000 0.982 202 G CA 0.532 45.625 45.100 -0.012 0.000 0.632 202 G HN 0.707 nan 8.290 nan 0.000 0.529 203 K N -0.380 120.026 120.400 0.010 0.000 2.380 203 K HA 0.469 5.681 4.320 1.487 0.000 0.198 203 K C 0.695 177.317 176.600 0.037 0.000 1.070 203 K CA 0.920 57.225 56.287 0.030 0.000 1.040 203 K CB 1.522 34.044 32.500 0.037 0.000 0.903 203 K HN 0.856 nan 8.250 nan 0.000 0.549 204 V N -2.445 117.482 119.914 0.022 0.000 3.078 204 V HA 0.332 5.344 4.120 1.487 0.000 0.311 204 V C -0.035 176.091 176.094 0.054 0.000 1.138 204 V CA -0.898 61.417 62.300 0.026 0.000 1.007 204 V CB 2.243 34.059 31.823 -0.013 0.000 1.045 204 V HN -0.118 nan 8.190 nan 0.000 0.432 205 D N 0.881 121.315 120.400 0.057 0.000 2.162 205 D HA 0.210 5.742 4.640 1.487 0.000 0.203 205 D C 0.225 176.606 176.300 0.136 0.000 0.967 205 D CA 1.518 55.603 54.000 0.141 0.000 0.840 205 D CB 0.582 41.324 40.800 -0.096 0.000 0.972 205 D HN 0.401 nan 8.370 nan 0.000 0.482 206 L N -0.162 121.015 121.223 -0.076 0.000 2.445 206 L HA 0.274 5.506 4.340 1.487 0.000 0.262 206 L C -0.863 175.911 176.870 -0.160 0.000 0.974 206 L CA -0.394 54.357 54.840 -0.148 0.000 0.822 206 L CB 2.856 44.688 42.059 -0.380 0.000 1.339 206 L HN -0.326 nan 8.230 nan 0.000 0.409 207 T N 2.016 116.487 114.554 -0.138 0.000 2.786 207 T HA 0.563 5.805 4.350 1.487 0.000 0.283 207 T C -0.528 174.070 174.700 -0.170 0.000 0.992 207 T CA -0.366 61.653 62.100 -0.136 0.000 0.954 207 T CB 1.722 70.540 68.868 -0.084 0.000 0.934 207 T HN 0.144 nan 8.240 nan 0.000 0.440 208 V N 2.630 122.417 119.914 -0.213 0.000 2.555 208 V HA 0.839 5.851 4.120 1.487 0.000 0.302 208 V C -0.089 175.874 176.094 -0.218 0.000 1.038 208 V CA -0.914 61.237 62.300 -0.249 0.000 0.887 208 V CB 1.728 33.316 31.823 -0.391 0.000 0.991 208 V HN 1.037 nan 8.190 nan 0.000 0.434 209 A N 5.564 128.287 122.820 -0.161 0.000 2.331 209 A HA 0.863 6.075 4.320 1.487 0.000 0.320 209 A C -0.898 176.615 177.584 -0.119 0.000 1.138 209 A CA -0.557 51.414 52.037 -0.110 0.000 0.790 209 A CB 0.861 19.840 19.000 -0.035 0.000 1.206 209 A HN 0.801 nan 8.150 nan 0.000 0.470 210 L N 3.816 124.975 121.223 -0.107 0.000 2.264 210 L HA 0.500 5.732 4.340 1.487 0.000 0.287 210 L C -0.861 176.003 176.870 -0.010 0.000 1.039 210 L CA 0.024 54.822 54.840 -0.070 0.000 0.829 210 L CB 0.458 42.467 42.059 -0.083 0.000 1.211 210 L HN 0.554 nan 8.230 nan 0.000 0.427 211 I N 2.010 122.580 120.570 0.001 0.000 2.466 211 I HA 0.247 5.309 4.170 1.487 0.000 0.289 211 I C -0.675 175.441 176.117 -0.002 0.000 1.026 211 I CA -0.663 60.644 61.300 0.012 0.000 1.078 211 I CB 2.088 40.091 38.000 0.006 0.000 1.249 211 I HN 0.503 nan 8.210 nan 0.000 0.429 212 H N 6.380 125.358 119.070 -0.155 0.000 2.641 212 H HA 0.427 5.790 4.556 1.345 0.000 0.295 212 H C -0.866 174.205 175.328 -0.428 0.000 1.070 212 H CA -0.128 55.755 56.048 -0.274 0.000 1.257 212 H CB 0.640 30.156 29.762 -0.409 0.000 1.393 212 H HN 0.707 nan 8.280 nan 0.000 0.464 213 E N 3.163 123.158 120.200 -0.341 0.000 2.416 213 E HA 0.595 5.837 4.350 1.487 0.000 0.280 213 E C -0.488 176.116 176.600 0.006 0.000 1.055 213 E CA -0.844 55.447 56.400 -0.181 0.000 0.825 213 E CB 1.502 31.175 29.700 -0.046 0.000 1.312 213 E HN 0.758 nan 8.360 nan 0.000 0.452 214 G N -0.197 108.688 108.800 0.143 0.000 2.378 214 G HA2 0.052 4.904 3.960 1.487 0.000 0.198 214 G HA3 0.052 4.904 3.960 1.487 0.000 0.198 214 G C -0.400 174.742 174.900 0.403 0.000 1.223 214 G CA -0.382 44.856 45.100 0.229 0.000 1.088 214 G HN 1.437 nan 8.290 nan 0.000 0.530 215 V N -0.686 119.401 119.914 0.288 0.000 2.686 215 V HA 0.761 5.773 4.120 1.487 0.000 0.295 215 V C -1.684 174.493 176.094 0.138 0.000 1.057 215 V CA -1.140 61.326 62.300 0.276 0.000 1.012 215 V CB 1.265 33.179 31.823 0.152 0.000 1.006 215 V HN 0.884 nan 8.190 nan 0.000 0.477 216 P HA 0.294 nan 4.420 nan 0.000 0.272 216 P C -0.170 176.959 177.300 -0.285 0.000 1.230 216 P CA -0.026 62.905 63.100 -0.282 0.000 0.788 216 P CB 0.785 32.473 31.700 -0.021 0.000 0.949 217 A N 2.913 125.429 122.820 -0.507 0.000 2.445 217 A HA 0.213 5.425 4.320 1.487 0.000 0.242 217 A C 0.783 177.979 177.584 -0.647 0.000 1.075 217 A CA -0.415 51.264 52.037 -0.596 0.000 0.777 217 A CB -0.204 18.060 19.000 -1.226 0.000 1.013 217 A HN 0.668 nan 8.150 nan 0.000 0.493 218 R N 1.705 121.790 120.500 -0.691 0.000 2.543 218 R HA 0.260 5.492 4.340 1.487 0.000 0.277 218 R C -1.076 174.790 176.300 -0.722 0.000 1.074 218 R CA -0.069 55.321 56.100 -1.182 0.000 1.076 218 R CB 0.485 30.376 30.300 -0.681 0.000 0.993 218 R HN 0.562 nan 8.270 nan 0.000 0.459 219 Q N 2.149 121.550 119.800 -0.665 0.000 2.394 219 Q HA 0.304 5.536 4.340 1.487 0.000 0.259 219 Q C -1.211 174.795 176.000 0.011 0.000 1.021 219 Q CA -0.291 55.424 55.803 -0.147 0.000 0.805 219 Q CB 1.886 30.627 28.738 0.005 0.000 1.226 219 Q HN 0.774 nan 8.270 nan 0.000 0.476 220 S N 1.032 116.741 115.700 0.016 0.000 2.537 220 S HA 0.587 5.949 4.470 1.487 0.000 0.271 220 S C -0.689 173.976 174.600 0.108 0.000 1.148 220 S CA -0.362 57.876 58.200 0.064 0.000 0.868 220 S CB 1.264 64.478 63.200 0.023 0.000 1.115 220 S HN 0.380 nan 8.310 nan 0.000 0.461 224 G N -0.289 108.171 108.800 -0.567 0.000 2.470 224 G HA2 0.077 4.929 3.960 1.487 0.000 0.220 224 G HA3 0.077 4.929 3.960 1.487 0.000 0.220 224 G C 1.680 176.479 174.900 -0.168 0.000 1.121 224 G CA 2.638 47.549 45.100 -0.316 0.000 0.766 224 G HN 1.443 nan 8.290 nan 0.000 0.553 225 T N -2.426 112.046 114.554 -0.136 0.000 3.118 225 T HA 0.046 5.288 4.350 1.487 0.000 0.260 225 T C 0.728 175.408 174.700 -0.032 0.000 1.139 225 T CA 0.542 62.604 62.100 -0.064 0.000 1.085 225 T CB 0.245 69.089 68.868 -0.040 0.000 0.934 225 T HN 0.101 nan 8.240 nan 0.000 0.518 226 D N 2.178 122.552 120.400 -0.044 0.000 2.524 226 D HA 0.365 5.897 4.640 1.487 0.000 0.222 226 D C -0.400 175.937 176.300 0.061 0.000 1.142 226 D CA -0.343 53.670 54.000 0.022 0.000 0.973 226 D CB -0.381 40.435 40.800 0.026 0.000 1.025 226 D HN 0.160 nan 8.370 nan 0.000 0.519 227 V N 0.482 120.445 119.914 0.082 0.000 3.436 227 V HA -0.190 4.822 4.120 1.487 0.000 0.491 227 V C 0.714 176.837 176.094 0.047 0.000 0.682 227 V CA 0.589 62.957 62.300 0.113 0.000 2.037 227 V CB -2.029 29.956 31.823 0.270 0.000 2.477 227 V HN 0.748 nan 8.190 nan 0.000 0.505 228 R N 4.817 125.339 120.500 0.036 0.000 2.590 228 R HA 0.669 5.900 4.340 1.487 0.000 0.274 228 R C 0.180 176.486 176.300 0.010 0.000 1.061 228 R CA 0.091 56.197 56.100 0.009 0.000 1.081 228 R CB 0.488 30.795 30.300 0.011 0.000 0.984 228 R HN 0.718 nan 8.270 nan 0.000 0.448 229 R N 0.452 120.944 120.500 -0.013 0.000 2.575 229 R HA 0.781 6.013 4.340 1.487 0.000 0.293 229 R C -1.091 175.208 176.300 -0.001 0.000 0.983 229 R CA -0.355 55.738 56.100 -0.011 0.000 0.887 229 R CB 2.145 32.417 30.300 -0.048 0.000 1.184 229 R HN 0.928 nan 8.270 nan 0.000 0.445 230 A N 2.080 124.907 122.820 0.011 0.000 2.524 230 A HA 0.677 5.889 4.320 1.487 0.000 0.286 230 A C -0.477 177.121 177.584 0.023 0.000 1.203 230 A CA -0.661 51.385 52.037 0.015 0.000 0.736 230 A CB 1.223 20.229 19.000 0.010 0.000 1.322 230 A HN 0.585 nan 8.150 nan 0.000 0.424 231 L N 0.947 122.183 121.223 0.021 0.000 3.034 231 L HA 0.208 5.440 4.340 1.487 0.000 0.245 231 L C 0.168 177.046 176.870 0.012 0.000 1.295 231 L CA -0.224 54.630 54.840 0.022 0.000 1.068 231 L CB -0.110 41.962 42.059 0.022 0.000 1.426 231 L HN 0.700 nan 8.230 nan 0.000 0.531 232 D N 0.924 121.329 120.400 0.009 0.000 2.117 232 D HA -0.202 5.330 4.640 1.487 0.000 0.197 232 D C 2.000 178.299 176.300 -0.003 0.000 0.987 232 D CA 1.180 55.180 54.000 -0.001 0.000 0.829 232 D CB 0.360 41.155 40.800 -0.008 0.000 0.961 232 D HN 0.149 nan 8.370 nan 0.000 0.460 233 K N 1.494 121.896 120.400 0.003 0.000 2.074 233 K HA -0.158 5.054 4.320 1.487 0.000 0.209 233 K C 1.382 177.986 176.600 0.007 0.000 1.048 233 K CA 1.492 57.782 56.287 0.005 0.000 0.926 233 K CB -0.231 32.285 32.500 0.027 0.000 0.713 233 K HN 0.096 nan 8.250 nan 0.000 0.444 234 D N -0.184 120.220 120.400 0.008 0.000 2.149 234 D HA -0.106 5.426 4.640 1.487 0.000 0.201 234 D C 2.050 178.348 176.300 -0.004 0.000 0.972 234 D CA 1.338 55.338 54.000 0.001 0.000 0.835 234 D CB -0.052 40.747 40.800 -0.002 0.000 0.966 234 D HN 0.285 nan 8.370 nan 0.000 0.476 235 I N 1.182 121.750 120.570 -0.005 0.000 2.179 235 I HA -0.291 4.771 4.170 1.487 0.000 0.242 235 I C 2.799 178.912 176.117 -0.007 0.000 1.088 235 I CA 1.051 62.347 61.300 -0.007 0.000 1.357 235 I CB -0.260 37.736 38.000 -0.007 0.000 1.051 235 I HN -0.046 nan 8.210 nan 0.000 0.409 236 Q N 0.492 120.288 119.800 -0.007 0.000 2.061 236 Q HA -0.233 4.999 4.340 1.487 0.000 0.204 236 Q C 2.155 178.153 176.000 -0.004 0.000 0.984 236 Q CA 2.627 58.425 55.803 -0.008 0.000 0.846 236 Q CB -0.092 28.639 28.738 -0.012 0.000 0.902 236 Q HN 0.434 nan 8.270 nan 0.000 0.421 237 T N 0.663 115.218 114.554 0.001 0.000 2.652 237 T HA -0.184 5.058 4.350 1.487 0.000 0.267 237 T C 1.797 176.498 174.700 0.002 0.000 1.039 237 T CA 1.496 63.600 62.100 0.006 0.000 1.153 237 T CB -0.568 68.308 68.868 0.012 0.000 0.863 237 T HN 0.519 nan 8.240 nan 0.000 0.428 238 A N 1.768 124.587 122.820 -0.001 0.000 1.917 238 A HA -0.142 5.070 4.320 1.487 0.000 0.219 238 A C 2.497 180.080 177.584 -0.002 0.000 1.182 238 A CA 2.337 54.373 52.037 -0.002 0.000 0.633 238 A CB -0.868 18.130 19.000 -0.004 0.000 0.819 238 A HN 0.626 nan 8.150 nan 0.000 0.448 239 S N -1.208 114.489 115.700 -0.004 0.000 2.561 239 S HA -0.028 5.334 4.470 1.487 0.000 0.225 239 S C 1.443 176.037 174.600 -0.008 0.000 0.977 239 S CA 0.914 59.111 58.200 -0.006 0.000 0.926 239 S CB -0.186 63.009 63.200 -0.008 0.000 0.769 239 S HN 0.687 nan 8.310 nan 0.000 0.533 240 Q N 0.783 120.578 119.800 -0.008 0.000 2.319 240 Q HA 0.287 5.519 4.340 1.487 0.000 0.202 240 Q C 0.234 176.225 176.000 -0.015 0.000 0.896 240 Q CA 0.030 55.825 55.803 -0.013 0.000 0.942 240 Q CB 1.079 29.809 28.738 -0.012 0.000 1.083 240 Q HN 0.693 nan 8.270 nan 0.000 0.510 241 V N -2.948 116.959 119.914 -0.010 0.000 3.001 241 V HA 0.595 5.607 4.120 1.487 0.000 0.314 241 V C -1.031 175.059 176.094 -0.007 0.000 1.099 241 V CA -1.164 61.129 62.300 -0.012 0.000 0.989 241 V CB 2.328 34.147 31.823 -0.007 0.000 1.040 241 V HN -0.108 nan 8.190 nan 0.000 0.434 242 K N 1.057 121.451 120.400 -0.010 0.000 2.270 242 K HA 0.723 5.935 4.320 1.487 0.000 0.255 242 K C 0.558 177.158 176.600 0.001 0.000 0.936 242 K CA -0.218 56.067 56.287 -0.003 0.000 0.809 242 K CB 1.681 34.176 32.500 -0.009 0.000 1.131 242 K HN 1.623 nan 8.250 nan 0.000 0.427 243 G N 1.600 110.410 108.800 0.017 0.000 2.141 243 G HA2 -0.216 4.636 3.960 1.487 0.000 0.231 243 G HA3 -0.216 4.636 3.960 1.487 0.000 0.231 243 G C -0.610 174.306 174.900 0.027 0.000 0.984 243 G CA -0.280 44.834 45.100 0.024 0.000 0.660 243 G HN 0.406 nan 8.290 nan 0.000 0.525 244 L N 1.166 122.404 121.223 0.026 0.000 2.276 244 L HA 0.642 5.874 4.340 1.487 0.000 0.286 244 L C 0.879 177.774 176.870 0.042 0.000 1.061 244 L CA -0.200 54.647 54.840 0.012 0.000 0.807 244 L CB 0.899 42.958 42.059 -0.001 0.000 1.177 244 L HN 0.090 nan 8.230 nan 0.000 0.429 245 D N 4.691 125.098 120.400 0.011 0.000 2.197 245 D HA 0.126 5.658 4.640 1.487 0.000 0.212 245 D C 0.154 176.432 176.300 -0.037 0.000 0.963 245 D CA 1.266 55.277 54.000 0.018 0.000 0.864 245 D CB 0.516 41.195 40.800 -0.201 0.000 1.009 245 D HN 0.264 nan 8.370 nan 0.000 0.479 246 I N 1.109 121.613 120.570 -0.111 0.000 2.582 246 I HA 0.324 5.386 4.170 1.487 0.000 0.292 246 I C -0.535 175.518 176.117 -0.107 0.000 1.066 246 I CA -0.655 60.577 61.300 -0.113 0.000 1.053 246 I CB 2.484 40.390 38.000 -0.157 0.000 1.241 246 I HN -0.125 nan 8.210 nan 0.000 0.421 247 L N 6.821 127.987 121.223 -0.096 0.000 2.316 247 L HA 0.574 5.806 4.340 1.487 0.000 0.280 247 L C -0.876 175.916 176.870 -0.131 0.000 1.006 247 L CA -0.449 54.335 54.840 -0.093 0.000 0.836 247 L CB 1.161 43.185 42.059 -0.057 0.000 1.221 247 L HN 0.459 nan 8.230 nan 0.000 0.418 248 I N 4.138 124.622 120.570 -0.144 0.000 2.315 248 I HA 0.254 5.316 4.170 1.487 0.000 0.291 248 I C 0.370 176.442 176.117 -0.074 0.000 1.006 248 I CA 0.011 61.207 61.300 -0.172 0.000 1.265 248 I CB 1.714 39.606 38.000 -0.179 0.000 1.387 248 I HN 0.487 nan 8.210 nan 0.000 0.475 249 T N 4.399 118.924 114.554 -0.048 0.000 2.895 249 T HA 0.791 6.033 4.350 1.487 0.000 0.283 249 T C -0.159 174.560 174.700 0.031 0.000 1.014 249 T CA -0.487 61.607 62.100 -0.010 0.000 1.037 249 T CB 1.370 70.229 68.868 -0.015 0.000 1.006 249 T HN 0.783 nan 8.240 nan 0.000 0.468 250 G N 0.927 109.716 108.800 -0.019 0.000 2.680 250 G HA2 0.617 5.469 3.960 1.487 0.000 0.290 250 G HA3 0.617 5.469 3.960 1.487 0.000 0.290 250 G C -0.504 174.196 174.900 -0.334 0.000 1.355 250 G CA -0.054 45.028 45.100 -0.031 0.000 0.903 250 G HN 1.052 nan 8.290 nan 0.000 0.474 251 H N -1.251 117.653 119.070 -0.276 0.000 4.573 251 H HA -0.156 5.274 4.556 1.457 0.000 0.100 251 H C 1.853 177.248 175.328 0.111 0.000 0.624 251 H CA 1.637 57.555 56.048 -0.216 0.000 0.964 251 H CB -1.061 28.381 29.762 -0.532 0.000 0.408 251 H HN 0.973 nan 8.280 nan 0.000 0.795 252 A N 0.697 123.566 122.820 0.081 0.000 2.178 252 A HA 0.168 5.380 4.320 1.487 0.000 0.211 252 A C 0.515 178.158 177.584 0.098 0.000 1.157 252 A CA 1.017 53.057 52.037 0.005 0.000 0.780 252 A CB -0.659 18.368 19.000 0.045 0.000 0.828 252 A HN 0.777 nan 8.150 nan 0.000 0.476 253 H N -1.663 117.424 119.070 0.029 0.000 2.713 253 H HA -0.127 5.177 4.556 1.247 0.000 0.311 253 H C -0.875 174.491 175.328 0.064 0.000 1.175 253 H CA 0.055 56.148 56.048 0.075 0.000 1.143 253 H CB -2.002 27.807 29.762 0.078 0.000 1.434 253 H HN 0.236 nan 8.280 nan 0.000 0.418 254 V N 1.030 121.044 119.914 0.168 0.000 2.350 254 V HA 0.414 5.426 4.120 1.487 0.000 0.285 254 V C 1.068 177.242 176.094 0.133 0.000 1.014 254 V CA -0.082 62.287 62.300 0.116 0.000 0.831 254 V CB 1.670 33.535 31.823 0.071 0.000 1.000 254 V HN 0.486 nan 8.190 nan 0.000 0.433 255 G N 2.963 111.851 108.800 0.147 0.000 2.572 255 G HA2 0.497 5.349 3.960 1.487 0.000 0.261 255 G HA3 0.497 5.349 3.960 1.487 0.000 0.261 255 G C 0.158 175.157 174.900 0.164 0.000 1.197 255 G CA -0.003 45.205 45.100 0.179 0.000 0.870 255 G HN 0.763 nan 8.290 nan 0.000 0.548 256 T N -0.676 114.004 114.554 0.211 0.000 3.060 256 T HA 0.478 5.720 4.350 1.487 0.000 0.367 256 T C -1.537 173.306 174.700 0.238 0.000 1.229 256 T CA -1.606 60.584 62.100 0.150 0.000 1.104 256 T CB 2.172 71.075 68.868 0.059 0.000 1.083 256 T HN 0.276 nan 8.240 nan 0.000 0.524 257 P HA -0.017 nan 4.420 nan 0.000 0.219 257 P C 0.145 177.642 177.300 0.329 0.000 1.146 257 P CA 1.035 64.309 63.100 0.289 0.000 0.808 257 P CB 0.303 32.108 31.700 0.175 0.000 0.779 258 E N -0.902 119.360 120.200 0.103 0.000 2.312 258 E HA 0.432 5.674 4.350 1.487 0.000 0.267 258 E C -2.695 173.713 176.600 -0.320 0.000 0.894 258 E CA -2.695 53.660 56.400 -0.076 0.000 0.773 258 E CB 0.941 30.640 29.700 -0.002 0.000 1.241 258 E HN -0.104 nan 8.360 nan 0.000 0.432 259 P HA 0.030 nan 4.420 nan 0.000 0.265 259 P C -0.642 176.547 177.300 -0.184 0.000 1.193 259 P CA 0.389 63.237 63.100 -0.420 0.000 0.765 259 P CB 0.332 31.819 31.700 -0.355 0.000 0.823 260 I N 3.460 123.953 120.570 -0.129 0.000 2.312 260 I HA 0.166 5.228 4.170 1.487 0.000 0.291 260 I C 0.870 176.957 176.117 -0.050 0.000 1.031 260 I CA -0.357 60.902 61.300 -0.067 0.000 1.293 260 I CB 0.382 38.355 38.000 -0.045 0.000 1.403 260 I HN 0.110 nan 8.210 nan 0.000 0.484 261 K N 5.755 126.135 120.400 -0.034 0.000 2.227 261 K HA 0.544 5.756 4.320 1.487 0.000 0.280 261 K C -0.973 175.620 176.600 -0.011 0.000 1.041 261 K CA -0.476 55.800 56.287 -0.017 0.000 0.905 261 K CB 1.882 34.373 32.500 -0.014 0.000 1.068 261 K HN 0.329 nan 8.250 nan 0.000 0.470 262 V N 3.128 123.040 119.914 -0.004 0.000 2.419 262 V HA 0.325 5.337 4.120 1.487 0.000 0.287 262 V C 0.708 176.804 176.094 0.003 0.000 1.017 262 V CA -0.193 62.105 62.300 -0.003 0.000 0.844 262 V CB 0.763 32.583 31.823 -0.005 0.000 1.011 262 V HN 1.159 nan 8.190 nan 0.000 0.429 263 G N 5.276 114.076 108.800 -0.000 0.000 2.622 263 G HA2 -0.304 4.548 3.960 1.487 0.000 0.307 263 G HA3 -0.304 4.548 3.960 1.487 0.000 0.307 263 G C 0.534 175.437 174.900 0.006 0.000 1.226 263 G CA 0.715 45.816 45.100 0.002 0.000 0.997 263 G HN 0.643 nan 8.290 nan 0.000 0.551 264 N N 1.628 120.341 118.700 0.021 0.000 2.251 264 N HA 0.197 5.829 4.740 1.487 0.000 0.217 264 N C -0.066 175.507 175.510 0.106 0.000 1.124 264 N CA 0.693 53.766 53.050 0.038 0.000 0.843 264 N CB 0.602 39.110 38.487 0.036 0.000 1.024 264 N HN 0.483 nan 8.380 nan 0.000 0.501 265 T N 1.172 115.772 114.554 0.076 0.000 2.824 265 T HA 0.465 5.707 4.350 1.487 0.000 0.280 265 T C 0.385 175.121 174.700 0.060 0.000 0.995 265 T CA -0.433 61.716 62.100 0.082 0.000 1.009 265 T CB 1.806 70.695 68.868 0.034 0.000 0.955 265 T HN -0.049 nan 8.240 nan 0.000 0.452 266 L N 3.632 124.893 121.223 0.065 0.000 2.289 266 L HA 0.553 5.785 4.340 1.487 0.000 0.285 266 L C -0.228 176.610 176.870 -0.053 0.000 1.049 266 L CA -0.775 54.069 54.840 0.006 0.000 0.804 266 L CB 0.926 43.003 42.059 0.030 0.000 1.195 266 L HN 0.477 nan 8.230 nan 0.000 0.428 267 I N 4.732 125.257 120.570 -0.075 0.000 2.336 267 I HA 0.422 5.484 4.170 1.487 0.000 0.292 267 I C -0.450 175.586 176.117 -0.135 0.000 0.991 267 I CA -0.362 60.884 61.300 -0.091 0.000 1.227 267 I CB 1.415 39.381 38.000 -0.056 0.000 1.366 267 I HN 0.405 nan 8.210 nan 0.000 0.466 268 L N 5.471 126.583 121.223 -0.184 0.000 2.381 268 L HA 0.682 5.914 4.340 1.487 0.000 0.268 268 L C -0.269 176.512 176.870 -0.148 0.000 0.997 268 L CA -0.364 54.334 54.840 -0.236 0.000 0.818 268 L CB 2.121 43.837 42.059 -0.572 0.000 1.310 268 L HN 0.565 nan 8.230 nan 0.000 0.416 269 S N -0.081 115.718 115.700 0.165 0.000 2.643 269 S HA 0.763 6.125 4.470 1.487 0.000 0.270 269 S C -0.931 173.963 174.600 0.490 0.000 1.166 269 S CA -0.206 58.185 58.200 0.319 0.000 0.815 269 S CB 2.131 65.427 63.200 0.158 0.000 1.139 269 S HN 0.789 nan 8.310 nan 0.000 0.472 270 T N -0.882 113.888 114.554 0.359 0.000 2.910 270 T HA 0.526 5.768 4.350 1.487 0.000 0.287 270 T C -0.286 174.517 174.700 0.171 0.000 1.050 270 T CA -0.584 61.650 62.100 0.223 0.000 1.011 270 T CB 1.199 70.135 68.868 0.114 0.000 1.195 270 T HN 0.442 nan 8.240 nan 0.000 0.540 271 D N 1.037 121.526 120.400 0.150 0.000 2.363 271 D HA 0.141 5.673 4.640 1.487 0.000 0.226 271 D C 0.950 177.340 176.300 0.151 0.000 1.020 271 D CA 1.407 55.513 54.000 0.178 0.000 0.892 271 D CB -0.179 40.752 40.800 0.219 0.000 0.900 271 D HN 0.987 nan 8.370 nan 0.000 0.531 272 S N -1.867 113.875 115.700 0.070 0.000 3.883 272 S HA -0.052 5.310 4.470 1.487 0.000 0.706 272 S C 0.939 175.590 174.600 0.084 0.000 1.196 272 S CA 0.524 58.712 58.200 -0.020 0.000 1.261 272 S CB -1.151 61.846 63.200 -0.339 0.000 0.459 272 S HN 0.771 nan 8.310 nan 0.000 0.760 273 G N 0.992 109.880 108.800 0.146 0.000 2.187 273 G HA2 0.223 5.075 3.960 1.487 0.000 0.261 273 G HA3 0.223 5.075 3.960 1.487 0.000 0.261 273 G C 1.233 176.323 174.900 0.316 0.000 1.000 273 G CA 1.024 46.286 45.100 0.270 0.000 0.718 273 G HN 2.924 nan 8.290 nan 0.000 0.519 274 G N -1.181 107.742 108.800 0.205 0.000 2.153 274 G HA2 -0.321 4.531 3.960 1.487 0.000 0.252 274 G HA3 -0.321 4.531 3.960 1.487 0.000 0.252 274 G C 1.208 176.121 174.900 0.021 0.000 0.994 274 G CA 0.891 46.073 45.100 0.137 0.000 0.698 274 G HN 1.091 nan 8.290 nan 0.000 0.521 275 I N 0.701 121.265 120.570 -0.009 0.000 2.226 275 I HA 0.055 5.117 4.170 1.487 0.000 0.245 275 I C 1.266 177.288 176.117 -0.159 0.000 1.100 275 I CA 1.824 63.040 61.300 -0.139 0.000 1.374 275 I CB -0.137 37.798 38.000 -0.108 0.000 1.057 275 I HN 0.535 nan 8.210 nan 0.000 0.413 276 D N -1.531 118.813 120.400 -0.093 0.000 2.552 276 D HA 0.552 6.084 4.640 1.487 0.000 0.239 276 D C -0.880 175.336 176.300 -0.140 0.000 1.139 276 D CA -0.554 53.375 54.000 -0.118 0.000 0.914 276 D CB 2.056 42.813 40.800 -0.072 0.000 1.461 276 D HN -0.283 nan 8.370 nan 0.000 0.462 277 V N -0.062 119.731 119.914 -0.203 0.000 2.588 277 V HA 0.790 5.802 4.120 1.487 0.000 0.304 277 V C 0.548 176.405 176.094 -0.395 0.000 1.042 277 V CA -0.759 61.366 62.300 -0.291 0.000 0.877 277 V CB 1.814 33.457 31.823 -0.299 0.000 0.996 277 V HN 0.819 nan 8.190 nan 0.000 0.425 278 G N 2.612 110.983 108.800 -0.715 0.000 2.420 278 G HA2 0.605 5.457 3.960 1.487 0.000 0.284 278 G HA3 0.605 5.457 3.960 1.487 0.000 0.284 278 G C -0.713 173.914 174.900 -0.456 0.000 1.177 278 G CA -0.382 44.274 45.100 -0.741 0.000 0.841 278 G HN 0.662 nan 8.290 nan 0.000 0.527 279 K N 1.537 121.714 120.400 -0.371 0.000 2.601 279 K HA 0.417 5.629 4.320 1.487 0.000 0.249 279 K C -1.792 174.768 176.600 -0.068 0.000 0.966 279 K CA -0.784 55.412 56.287 -0.152 0.000 0.827 279 K CB 1.561 33.954 32.500 -0.178 0.000 1.178 279 K HN 0.338 nan 8.250 nan 0.000 0.437 280 L N 5.320 126.682 121.223 0.233 0.000 2.305 280 L HA 0.473 5.705 4.340 1.487 0.000 0.284 280 L C -1.505 175.499 176.870 0.223 0.000 1.013 280 L CA -0.515 54.547 54.840 0.370 0.000 0.819 280 L CB 1.735 44.077 42.059 0.473 0.000 1.227 280 L HN 0.359 nan 8.230 nan 0.000 0.417 281 V N 6.616 126.646 119.914 0.194 0.000 2.370 281 V HA 0.482 5.494 4.120 1.487 0.000 0.283 281 V C 0.017 176.216 176.094 0.175 0.000 1.023 281 V CA -0.507 61.886 62.300 0.155 0.000 0.857 281 V CB 1.351 33.243 31.823 0.116 0.000 0.985 281 V HN 0.617 nan 8.190 nan 0.000 0.443 282 L N 3.368 124.697 121.223 0.175 0.000 2.334 282 L HA 0.582 5.813 4.340 1.487 0.000 0.276 282 L C -0.363 176.626 176.870 0.199 0.000 1.014 282 L CA -0.652 54.313 54.840 0.209 0.000 0.815 282 L CB 2.022 44.214 42.059 0.221 0.000 1.268 282 L HN 0.593 nan 8.230 nan 0.000 0.428 283 D N 0.948 121.463 120.400 0.192 0.000 2.295 283 D HA 0.233 5.765 4.640 1.487 0.000 0.248 283 D C -1.318 175.115 176.300 0.222 0.000 1.154 283 D CA 0.026 54.127 54.000 0.168 0.000 0.857 283 D CB 0.633 41.495 40.800 0.102 0.000 1.117 283 D HN 0.350 nan 8.370 nan 0.000 0.468 284 Y N 3.655 124.007 120.300 0.086 0.000 2.376 284 Y HA 0.363 5.806 4.550 1.488 0.000 0.340 284 Y C -1.061 174.865 175.900 0.043 0.000 0.965 284 Y CA -0.965 57.176 58.100 0.069 0.000 1.078 284 Y CB 1.156 39.653 38.460 0.062 0.000 1.193 284 Y HN 0.276 nan 8.280 nan 0.000 0.452 285 K N 3.023 122.954 120.400 -0.782 0.000 2.545 285 K HA 0.452 5.664 4.320 1.487 0.000 0.252 285 K C 0.066 176.158 176.600 -0.847 0.000 0.948 285 K CA -0.005 55.906 56.287 -0.627 0.000 0.827 285 K CB 1.442 33.788 32.500 -0.257 0.000 1.128 285 K HN 0.810 nan 8.250 nan 0.000 0.429 286 E N 3.959 123.831 120.200 -0.547 0.000 2.051 286 E HA -0.174 5.068 4.350 1.487 0.000 0.192 286 E C 1.586 178.162 176.600 -0.040 0.000 0.991 286 E CA 1.671 57.978 56.400 -0.154 0.000 0.799 286 E CB -0.387 29.433 29.700 0.199 0.000 0.748 286 E HN 0.739 nan 8.360 nan 0.000 0.449 287 K N -0.209 120.166 120.400 -0.042 0.000 1.975 287 K HA -0.084 5.128 4.320 1.487 0.000 0.225 287 K C -1.301 175.298 176.600 -0.002 0.000 1.050 287 K CA 1.265 57.550 56.287 -0.004 0.000 0.992 287 K CB -1.208 31.287 32.500 -0.009 0.000 0.738 287 K HN 0.345 nan 8.250 nan 0.000 0.446 288 P HA 0.007 nan 4.420 nan 0.000 0.280 288 P C -1.010 176.267 177.300 -0.038 0.000 1.386 288 P CA 0.107 63.197 63.100 -0.018 0.000 0.899 288 P CB 0.068 31.746 31.700 -0.036 0.000 1.098 289 H N 5.228 124.263 119.070 -0.057 0.000 3.253 289 H HA 0.112 5.559 4.556 1.486 0.000 0.250 289 H C -0.886 174.426 175.328 -0.025 0.000 1.051 289 H CA 0.813 56.832 56.048 -0.049 0.000 1.458 289 H CB -0.351 29.442 29.762 0.053 0.000 1.549 289 H HN 0.445 nan 8.280 nan 0.000 0.506 290 N N 5.516 123.951 118.700 -0.443 0.000 2.324 290 N HA 0.171 5.803 4.740 1.487 0.000 0.285 290 N C -1.486 173.937 175.510 -0.145 0.000 1.076 290 N CA -0.575 52.322 53.050 -0.254 0.000 0.864 290 N CB 1.764 40.148 38.487 -0.172 0.000 1.632 290 N HN 0.374 nan 8.380 nan 0.000 0.478 291 F N 0.330 120.218 119.950 -0.104 0.000 2.532 291 F HA 0.654 6.074 4.527 1.487 0.000 0.321 291 F C -0.447 175.361 175.800 0.013 0.000 1.089 291 F CA -0.624 57.388 58.000 0.020 0.000 0.926 291 F CB 1.948 41.014 39.000 0.110 0.000 1.168 291 F HN 0.138 nan 8.300 nan 0.000 0.459 292 T N 2.923 117.519 114.554 0.069 0.000 2.893 292 T HA 0.552 5.794 4.350 1.487 0.000 0.291 292 T C -1.159 173.626 174.700 0.142 0.000 1.028 292 T CA -0.567 61.528 62.100 -0.007 0.000 0.995 292 T CB 1.492 70.341 68.868 -0.030 0.000 1.051 292 T HN 0.665 nan 8.240 nan 0.000 0.470 293 V N 6.161 126.149 119.914 0.124 0.000 2.479 293 V HA 0.232 5.244 4.120 1.487 0.000 0.281 293 V C 1.400 177.572 176.094 0.130 0.000 1.031 293 V CA 0.255 62.654 62.300 0.166 0.000 1.038 293 V CB 0.925 32.835 31.823 0.145 0.000 0.981 293 V HN 0.959 nan 8.190 nan 0.000 0.478 294 K N 4.433 124.920 120.400 0.144 0.000 2.214 294 K HA 0.136 5.348 4.320 1.487 0.000 0.201 294 K C 0.655 177.325 176.600 0.116 0.000 1.049 294 K CA 0.465 56.820 56.287 0.113 0.000 0.978 294 K CB 0.336 32.901 32.500 0.109 0.000 0.842 294 K HN 0.723 nan 8.250 nan 0.000 0.474 295 N N -0.821 117.966 118.700 0.146 0.000 2.446 295 N HA 0.237 5.868 4.740 1.487 0.000 0.272 295 N C -2.249 173.398 175.510 0.228 0.000 1.127 295 N CA -0.744 52.394 53.050 0.147 0.000 0.896 295 N CB 1.257 39.800 38.487 0.092 0.000 1.658 295 N HN 0.023 nan 8.380 nan 0.000 0.483 296 F N 1.640 121.638 119.950 0.080 0.000 2.556 296 F HA 0.580 5.996 4.527 1.482 0.000 0.314 296 F C -1.011 174.837 175.800 0.080 0.000 1.106 296 F CA -0.460 57.597 58.000 0.094 0.000 0.911 296 F CB 1.678 40.743 39.000 0.108 0.000 1.190 296 F HN 0.549 nan 8.300 nan 0.000 0.448 297 E N 5.939 125.586 120.200 -0.921 0.000 2.290 297 E HA 0.431 5.673 4.350 1.487 0.000 0.274 297 E C -2.255 173.840 176.600 -0.842 0.000 0.889 297 E CA -0.979 55.048 56.400 -0.621 0.000 0.760 297 E CB 1.901 31.445 29.700 -0.260 0.000 1.206 297 E HN 0.688 nan 8.360 nan 0.000 0.419 298 L N 4.703 125.680 121.223 -0.409 0.000 2.270 298 L HA 0.400 5.632 4.340 1.487 0.000 0.286 298 L C -0.748 176.055 176.870 -0.112 0.000 1.059 298 L CA -0.088 54.641 54.840 -0.185 0.000 0.839 298 L CB 0.469 42.601 42.059 0.122 0.000 1.221 298 L HN 0.479 nan 8.230 nan 0.000 0.431 299 K N 3.327 123.636 120.400 -0.150 0.000 2.248 299 K HA 0.350 5.562 4.320 1.487 0.000 0.281 299 K C -0.513 176.029 176.600 -0.098 0.000 1.054 299 K CA -0.382 55.853 56.287 -0.086 0.000 0.903 299 K CB 0.653 33.117 32.500 -0.060 0.000 1.077 299 K HN 0.625 nan 8.250 nan 0.000 0.474 300 T N 5.269 119.761 114.554 -0.103 0.000 2.834 300 T HA 0.147 5.389 4.350 1.487 0.000 0.298 300 T C 0.272 174.782 174.700 -0.316 0.000 0.966 300 T CA -0.343 61.597 62.100 -0.266 0.000 1.141 300 T CB 0.213 68.843 68.868 -0.397 0.000 0.905 300 T HN 0.355 nan 8.240 nan 0.000 0.535 301 I N 4.551 124.926 120.570 -0.325 0.000 2.291 301 I HA 0.207 5.269 4.170 1.487 0.000 0.292 301 I C -0.407 175.554 176.117 -0.259 0.000 1.064 301 I CA -0.716 60.481 61.300 -0.171 0.000 1.269 301 I CB -0.452 37.415 38.000 -0.222 0.000 1.418 301 I HN 0.588 nan 8.210 nan 0.000 0.485 302 Y N 3.948 124.341 120.300 0.155 0.000 2.335 302 Y HA 0.398 5.842 4.550 1.491 0.000 0.339 302 Y C 1.369 177.369 175.900 0.167 0.000 0.987 302 Y CA -0.548 57.597 58.100 0.074 0.000 1.140 302 Y CB 1.669 40.144 38.460 0.025 0.000 1.173 302 Y HN 0.682 nan 8.280 nan 0.000 0.486 303 A N 1.920 124.871 122.820 0.218 0.000 1.986 303 A HA -0.265 4.947 4.320 1.487 0.000 0.220 303 A C 1.659 179.355 177.584 0.187 0.000 1.171 303 A CA 2.143 54.293 52.037 0.189 0.000 0.640 303 A CB -0.619 18.439 19.000 0.097 0.000 0.811 303 A HN 0.889 nan 8.150 nan 0.000 0.451 304 D N -0.631 119.850 120.400 0.134 0.000 2.363 304 D HA -0.037 5.495 4.640 1.487 0.000 0.226 304 D C 1.082 177.390 176.300 0.014 0.000 1.020 304 D CA 0.908 54.943 54.000 0.058 0.000 0.892 304 D CB -0.326 40.482 40.800 0.013 0.000 0.900 304 D HN 0.624 nan 8.370 nan 0.000 0.531 305 E N -1.307 118.910 120.200 0.029 0.000 2.481 305 E HA 0.154 5.396 4.350 1.487 0.000 0.198 305 E C -0.614 175.698 176.600 -0.481 0.000 1.027 305 E CA -0.246 56.029 56.400 -0.209 0.000 0.900 305 E CB 0.315 29.876 29.700 -0.232 0.000 0.993 305 E HN 0.299 nan 8.360 nan 0.000 0.482 306 W N 0.977 122.277 121.300 -0.000 0.000 2.915 306 W HA 0.367 5.922 4.660 1.492 0.000 0.337 306 W C -0.366 176.145 176.519 -0.013 0.000 1.102 306 W CA -0.915 56.421 57.345 -0.014 0.000 1.224 306 W CB 1.255 30.703 29.460 -0.020 0.000 1.416 306 W HN -0.382 nan 8.180 nan 0.000 0.503 307 K N 4.144 124.696 120.400 0.253 0.000 2.276 307 K HA 0.241 5.453 4.320 1.487 0.000 0.285 307 K C -2.161 174.535 176.600 0.160 0.000 1.062 307 K CA -1.467 54.912 56.287 0.154 0.000 0.918 307 K CB 0.701 33.256 32.500 0.091 0.000 1.055 307 K HN 0.001 nan 8.250 nan 0.000 0.477 308 P HA -0.056 nan 4.420 nan 0.000 0.276 308 P C -0.702 176.628 177.300 0.051 0.000 1.230 308 P CA -0.193 62.951 63.100 0.074 0.000 0.776 308 P CB 0.636 32.374 31.700 0.063 0.000 0.888 309 D N 2.369 122.787 120.400 0.029 0.000 2.434 309 D HA -0.072 5.460 4.640 1.487 0.000 0.252 309 D C 1.013 177.331 176.300 0.029 0.000 1.185 309 D CA 0.335 54.346 54.000 0.019 0.000 0.886 309 D CB 0.804 41.601 40.800 -0.006 0.000 1.148 309 D HN 0.388 nan 8.370 nan 0.000 0.483 310 Q N 2.727 122.543 119.800 0.027 0.000 2.124 310 Q HA -0.210 5.022 4.340 1.487 0.000 0.202 310 Q C 1.787 177.806 176.000 0.033 0.000 0.977 310 Q CA 1.397 57.217 55.803 0.028 0.000 0.850 310 Q CB 0.277 29.028 28.738 0.022 0.000 0.901 310 Q HN 0.615 nan 8.270 nan 0.000 0.429 311 Q N -1.044 118.776 119.800 0.033 0.000 2.049 311 Q HA -0.108 5.124 4.340 1.487 0.000 0.198 311 Q C 2.051 178.088 176.000 0.062 0.000 0.971 311 Q CA 1.884 57.712 55.803 0.042 0.000 0.833 311 Q CB 0.107 28.869 28.738 0.039 0.000 0.896 311 Q HN 0.330 nan 8.270 nan 0.000 0.434 312 T N 1.014 115.607 114.554 0.066 0.000 2.684 312 T HA -0.219 5.023 4.350 1.487 0.000 0.267 312 T C 1.668 176.423 174.700 0.091 0.000 1.036 312 T CA 1.569 63.726 62.100 0.095 0.000 1.148 312 T CB -0.208 68.716 68.868 0.094 0.000 0.863 312 T HN 0.234 nan 8.240 nan 0.000 0.436 313 K N 0.778 121.219 120.400 0.067 0.000 2.063 313 K HA -0.207 5.005 4.320 1.487 0.000 0.208 313 K C 2.503 179.135 176.600 0.054 0.000 1.048 313 K CA 1.573 57.893 56.287 0.055 0.000 0.928 313 K CB -0.165 32.361 32.500 0.043 0.000 0.713 313 K HN 0.371 nan 8.250 nan 0.000 0.442 314 Q N 0.190 120.021 119.800 0.050 0.000 2.096 314 Q HA -0.155 5.077 4.340 1.487 0.000 0.204 314 Q C 1.902 177.936 176.000 0.057 0.000 0.982 314 Q CA 1.751 57.579 55.803 0.042 0.000 0.850 314 Q CB 0.112 28.869 28.738 0.032 0.000 0.901 314 Q HN 0.228 nan 8.270 nan 0.000 0.422 315 V N 0.782 120.751 119.914 0.091 0.000 2.358 315 V HA -0.265 4.747 4.120 1.487 0.000 0.246 315 V C 2.235 178.455 176.094 0.210 0.000 1.047 315 V CA 1.584 63.972 62.300 0.146 0.000 1.035 315 V CB -0.453 31.485 31.823 0.191 0.000 0.658 315 V HN 0.385 nan 8.190 nan 0.000 0.452 316 I N 0.240 120.903 120.570 0.154 0.000 2.163 316 I HA -0.255 4.807 4.170 1.487 0.000 0.243 316 I C 2.278 178.465 176.117 0.117 0.000 1.085 316 I CA 1.712 63.085 61.300 0.121 0.000 1.347 316 I CB -0.554 37.462 38.000 0.026 0.000 1.044 316 I HN 0.297 nan 8.210 nan 0.000 0.408 317 D N 0.982 121.426 120.400 0.074 0.000 2.144 317 D HA -0.136 5.395 4.640 1.487 0.000 0.199 317 D C 2.214 178.540 176.300 0.043 0.000 0.984 317 D CA 1.559 55.589 54.000 0.050 0.000 0.834 317 D CB -0.558 40.260 40.800 0.030 0.000 0.955 317 D HN 0.410 nan 8.370 nan 0.000 0.465 318 G N -0.506 108.307 108.800 0.021 0.000 2.418 318 G HA2 -0.236 4.616 3.960 1.487 0.000 0.217 318 G HA3 -0.236 4.616 3.960 1.487 0.000 0.217 318 G C 1.529 176.371 174.900 -0.097 0.000 1.158 318 G CA 0.316 45.374 45.100 -0.071 0.000 0.771 318 G HN 0.292 nan 8.290 nan 0.000 0.545 319 W N 0.980 122.274 121.300 -0.011 0.000 2.381 319 W HA 0.006 5.565 4.660 1.499 0.000 0.301 319 W C 2.638 179.157 176.519 0.000 0.000 1.205 319 W CA 0.952 58.288 57.345 -0.014 0.000 1.285 319 W CB -0.137 29.302 29.460 -0.036 0.000 1.133 319 W HN 0.237 nan 8.180 nan 0.000 0.521 320 N N 0.061 118.899 118.700 0.231 0.000 2.166 320 N HA -0.212 5.420 4.740 1.487 0.000 0.186 320 N C 1.778 177.356 175.510 0.113 0.000 1.019 320 N CA 1.255 54.407 53.050 0.169 0.000 0.856 320 N CB -0.273 38.280 38.487 0.110 0.000 0.993 320 N HN 0.067 nan 8.380 nan 0.000 0.426 321 K N 1.717 122.155 120.400 0.062 0.000 2.057 321 K HA -0.155 5.057 4.320 1.487 0.000 0.207 321 K C 1.956 178.563 176.600 0.012 0.000 1.049 321 K CA 1.133 57.432 56.287 0.020 0.000 0.931 321 K CB 0.041 32.534 32.500 -0.011 0.000 0.714 321 K HN 0.033 nan 8.250 nan 0.000 0.440 322 K N 0.692 121.095 120.400 0.004 0.000 2.103 322 K HA -0.121 5.090 4.320 1.487 0.000 0.207 322 K C 1.993 178.627 176.600 0.056 0.000 1.048 322 K CA 1.223 57.509 56.287 -0.001 0.000 0.930 322 K CB -0.004 32.461 32.500 -0.059 0.000 0.716 322 K HN 0.204 nan 8.250 nan 0.000 0.444 323 L N 0.378 121.670 121.223 0.115 0.000 2.446 323 L HA -0.077 5.155 4.340 1.487 0.000 0.219 323 L C 1.743 178.610 176.870 -0.005 0.000 1.116 323 L CA 0.165 55.058 54.840 0.088 0.000 0.844 323 L CB -0.240 41.931 42.059 0.187 0.000 0.970 323 L HN 0.095 nan 8.230 nan 0.000 0.457 324 D N 0.755 121.160 120.400 0.009 0.000 2.149 324 D HA -0.269 5.263 4.640 1.487 0.000 0.194 324 D C 1.969 178.236 176.300 -0.055 0.000 1.001 324 D CA 1.643 55.627 54.000 -0.026 0.000 0.849 324 D CB 0.152 40.951 40.800 -0.001 0.000 0.939 324 D HN 0.361 nan 8.370 nan 0.000 0.449 325 E N 0.353 120.531 120.200 -0.036 0.000 2.085 325 E HA -0.143 5.099 4.350 1.487 0.000 0.194 325 E C 2.012 178.582 176.600 -0.051 0.000 0.994 325 E CA 1.163 57.541 56.400 -0.035 0.000 0.801 325 E CB -0.187 29.501 29.700 -0.020 0.000 0.743 325 E HN 0.066 nan 8.360 nan 0.000 0.453 326 V N 0.609 120.486 119.914 -0.061 0.000 2.307 326 V HA -0.213 4.799 4.120 1.487 0.000 0.245 326 V C 2.536 178.543 176.094 -0.146 0.000 1.045 326 V CA 1.616 63.869 62.300 -0.078 0.000 1.024 326 V CB -0.313 31.471 31.823 -0.065 0.000 0.651 326 V HN 0.501 nan 8.190 nan 0.000 0.449 327 V N 0.098 119.869 119.914 -0.239 0.000 2.719 327 V HA -0.221 4.791 4.120 1.487 0.000 0.252 327 V C 2.321 178.268 176.094 -0.246 0.000 1.065 327 V CA 1.796 63.868 62.300 -0.381 0.000 1.086 327 V CB -1.142 30.187 31.823 -0.823 0.000 0.700 327 V HN 0.740 nan 8.190 nan 0.000 0.467 328 Q N 1.207 120.912 119.800 -0.159 0.000 2.291 328 Q HA -0.178 5.054 4.340 1.487 0.000 0.206 328 Q C 1.546 177.500 176.000 -0.076 0.000 0.976 328 Q CA 1.011 56.755 55.803 -0.097 0.000 0.875 328 Q CB -0.351 28.350 28.738 -0.062 0.000 0.927 328 Q HN 0.822 nan 8.270 nan 0.000 0.450 329 Q N 1.742 121.497 119.800 -0.075 0.000 2.300 329 Q HA 0.037 5.269 4.340 1.487 0.000 0.280 329 Q C -0.961 175.010 176.000 -0.048 0.000 1.033 329 Q CA 0.243 56.017 55.803 -0.049 0.000 0.903 329 Q CB 0.789 29.506 28.738 -0.036 0.000 1.195 329 Q HN 0.102 nan 8.270 nan 0.000 0.386 330 T N 4.323 118.854 114.554 -0.038 0.000 2.761 330 T HA 0.196 5.438 4.350 1.487 0.000 0.296 330 T C 0.863 175.539 174.700 -0.041 0.000 0.934 330 T CA -0.215 61.857 62.100 -0.046 0.000 1.091 330 T CB 0.934 69.777 68.868 -0.041 0.000 0.896 330 T HN 0.608 nan 8.240 nan 0.000 0.515 331 V N 0.500 120.376 119.914 -0.063 0.000 3.645 331 V HA 0.808 5.820 4.120 1.487 0.000 0.275 331 V C 0.474 176.477 176.094 -0.152 0.000 1.356 331 V CA 0.507 62.781 62.300 -0.044 0.000 1.051 331 V CB -0.671 31.162 31.823 0.018 0.000 0.828 331 V HN 0.982 nan 8.190 nan 0.000 0.441 332 A N 0.171 122.835 122.820 -0.261 0.000 2.428 332 A HA 0.717 5.929 4.320 1.487 0.000 0.304 332 A C -1.403 176.006 177.584 -0.292 0.000 1.085 332 A CA -0.051 51.710 52.037 -0.461 0.000 0.605 332 A CB 0.961 19.143 19.000 -1.362 0.000 1.393 332 A HN 0.667 nan 8.150 nan 0.000 0.541 333 Q N 0.102 119.744 119.800 -0.264 0.000 2.418 333 Q HA 0.727 5.959 4.340 1.487 0.000 0.282 333 Q C -1.627 174.329 176.000 -0.073 0.000 1.044 333 Q CA -0.211 55.515 55.803 -0.127 0.000 0.813 333 Q CB 2.060 30.760 28.738 -0.063 0.000 1.428 333 Q HN 1.421 nan 8.270 nan 0.000 0.402 334 S N 1.496 117.180 115.700 -0.026 0.000 2.547 334 S HA 0.569 5.931 4.470 1.487 0.000 0.281 334 S C -2.230 172.387 174.600 0.029 0.000 1.118 334 S CA -1.487 56.728 58.200 0.025 0.000 0.947 334 S CB 1.685 64.908 63.200 0.040 0.000 1.053 334 S HN 0.660 nan 8.310 nan 0.000 0.482 335 P HA 0.087 nan 4.420 nan 0.000 0.229 335 P C 0.367 177.688 177.300 0.036 0.000 1.160 335 P CA 0.632 63.754 63.100 0.036 0.000 0.777 335 P CB -0.129 31.596 31.700 0.043 0.000 0.814 336 V N -4.170 115.770 119.914 0.043 0.000 3.159 336 V HA 0.478 5.490 4.120 1.487 0.000 0.308 336 V C -0.453 175.669 176.094 0.046 0.000 1.190 336 V CA -1.682 60.644 62.300 0.043 0.000 1.037 336 V CB 2.061 33.912 31.823 0.048 0.000 1.060 336 V HN -0.117 nan 8.190 nan 0.000 0.437 337 E N 1.415 121.641 120.200 0.044 0.000 2.376 337 E HA 0.300 5.542 4.350 1.487 0.000 0.266 337 E C -1.007 175.627 176.600 0.057 0.000 1.009 337 E CA -0.375 56.052 56.400 0.046 0.000 0.902 337 E CB 0.697 30.424 29.700 0.044 0.000 0.972 337 E HN 0.659 nan 8.360 nan 0.000 0.439 338 L N 5.033 126.293 121.223 0.061 0.000 2.292 338 L HA 0.367 5.599 4.340 1.487 0.000 0.284 338 L C 0.446 177.354 176.870 0.063 0.000 1.065 338 L CA -0.318 54.566 54.840 0.075 0.000 0.806 338 L CB 0.934 43.052 42.059 0.099 0.000 1.175 338 L HN 0.473 nan 8.230 nan 0.000 0.431 339 K N 3.346 123.787 120.400 0.070 0.000 2.306 339 K HA 0.670 5.882 4.320 1.487 0.000 0.236 339 K C -0.807 175.835 176.600 0.071 0.000 1.013 339 K CA -0.975 55.353 56.287 0.068 0.000 0.857 339 K CB 2.388 34.933 32.500 0.075 0.000 1.214 339 K HN 0.574 nan 8.250 nan 0.000 0.449 340 R N -0.334 120.210 120.500 0.074 0.000 2.867 340 R HA 0.854 6.086 4.340 1.487 0.000 0.268 340 R C -1.507 174.854 176.300 0.101 0.000 1.014 340 R CA -1.039 55.110 56.100 0.082 0.000 0.946 340 R CB 1.952 32.289 30.300 0.062 0.000 1.208 340 R HN 0.585 nan 8.270 nan 0.000 0.477 341 A N 0.741 123.633 122.820 0.121 0.000 2.594 341 A HA 0.441 5.653 4.320 1.487 0.000 0.295 341 A C -1.595 176.109 177.584 0.200 0.000 1.071 341 A CA -0.748 51.373 52.037 0.139 0.000 0.685 341 A CB 1.334 20.400 19.000 0.111 0.000 1.285 341 A HN 0.826 nan 8.150 nan 0.000 0.405 342 Y N 1.017 121.342 120.300 0.042 0.000 2.524 342 Y HA 0.316 5.762 4.550 1.494 0.000 0.270 342 Y C 1.853 177.786 175.900 0.056 0.000 1.094 342 Y CA 1.561 59.685 58.100 0.041 0.000 1.276 342 Y CB 0.676 39.148 38.460 0.020 0.000 1.130 342 Y HN 0.720 nan 8.280 nan 0.000 0.536 343 G N -0.212 108.675 108.800 0.145 0.000 3.126 343 G HA2 0.212 5.064 3.960 1.487 0.000 0.224 343 G HA3 0.212 5.064 3.960 1.487 0.000 0.224 343 G C -0.160 174.851 174.900 0.186 0.000 1.142 343 G CA 0.192 45.370 45.100 0.131 0.000 0.759 343 G HN 0.439 nan 8.290 nan 0.000 0.550 344 E N -1.309 118.972 120.200 0.135 0.000 2.449 344 E HA 0.481 5.723 4.350 1.487 0.000 0.278 344 E C -1.185 175.472 176.600 0.096 0.000 1.059 344 E CA -0.826 55.656 56.400 0.137 0.000 0.854 344 E CB 0.201 29.970 29.700 0.116 0.000 1.465 344 E HN -0.116 nan 8.360 nan 0.000 0.462 345 S N -0.432 115.319 115.700 0.085 0.000 2.579 345 S HA 0.595 5.957 4.470 1.487 0.000 0.275 345 S C -0.390 174.254 174.600 0.073 0.000 1.345 345 S CA 0.270 58.512 58.200 0.071 0.000 1.031 345 S CB 0.854 64.090 63.200 0.061 0.000 0.892 345 S HN 0.641 nan 8.310 nan 0.000 0.529 346 A N 1.099 123.964 122.820 0.075 0.000 2.593 346 A HA 0.666 5.878 4.320 1.487 0.000 0.290 346 A C 1.012 178.643 177.584 0.079 0.000 1.126 346 A CA -0.136 51.947 52.037 0.077 0.000 0.695 346 A CB 0.400 19.450 19.000 0.084 0.000 1.290 346 A HN 0.800 nan 8.150 nan 0.000 0.414 347 S N -0.101 115.647 115.700 0.080 0.000 2.370 347 S HA -0.151 5.211 4.470 1.487 0.000 0.226 347 S C 1.689 176.353 174.600 0.106 0.000 1.033 347 S CA 1.787 60.038 58.200 0.086 0.000 1.011 347 S CB -0.781 62.472 63.200 0.089 0.000 0.852 347 S HN 0.576 nan 8.310 nan 0.000 0.457 348 L N 1.424 122.721 121.223 0.122 0.000 2.046 348 L HA 0.014 5.246 4.340 1.487 0.000 0.208 348 L C 3.015 180.016 176.870 0.218 0.000 1.077 348 L CA 1.257 56.209 54.840 0.187 0.000 0.747 348 L CB -1.161 40.973 42.059 0.124 0.000 0.896 348 L HN 0.543 nan 8.230 nan 0.000 0.432 349 G N -0.468 108.423 108.800 0.152 0.000 2.408 349 G HA2 -0.238 4.614 3.960 1.487 0.000 0.217 349 G HA3 -0.238 4.614 3.960 1.487 0.000 0.217 349 G C 1.369 176.310 174.900 0.069 0.000 1.150 349 G CA 0.479 45.655 45.100 0.128 0.000 0.776 349 G HN 0.301 nan 8.290 nan 0.000 0.542 350 N N 0.258 118.991 118.700 0.054 0.000 2.166 350 N HA -0.076 5.556 4.740 1.487 0.000 0.186 350 N C 2.029 177.515 175.510 -0.039 0.000 1.019 350 N CA 0.863 53.922 53.050 0.015 0.000 0.856 350 N CB -0.354 38.150 38.487 0.027 0.000 0.993 350 N HN 0.325 nan 8.380 nan 0.000 0.426 351 L N 0.835 122.039 121.223 -0.033 0.000 2.072 351 L HA 0.089 5.321 4.340 1.487 0.000 0.205 351 L C 2.046 178.761 176.870 -0.259 0.000 1.079 351 L CA 1.405 56.144 54.840 -0.169 0.000 0.752 351 L CB -0.796 41.231 42.059 -0.052 0.000 0.906 351 L HN 0.091 nan 8.230 nan 0.000 0.436 352 A N -0.256 122.492 122.820 -0.121 0.000 1.902 352 A HA -0.075 5.137 4.320 1.487 0.000 0.217 352 A C 2.448 179.927 177.584 -0.176 0.000 1.181 352 A CA 1.764 53.663 52.037 -0.230 0.000 0.623 352 A CB -1.191 17.751 19.000 -0.097 0.000 0.818 352 A HN 0.575 nan 8.150 nan 0.000 0.443 353 A N -0.111 122.652 122.820 -0.094 0.000 1.898 353 A HA -0.159 5.053 4.320 1.487 0.000 0.216 353 A C 1.768 179.298 177.584 -0.090 0.000 1.181 353 A CA 1.836 53.832 52.037 -0.069 0.000 0.620 353 A CB -0.551 18.432 19.000 -0.029 0.000 0.819 353 A HN 0.443 nan 8.150 nan 0.000 0.442 354 D N 0.098 120.414 120.400 -0.139 0.000 2.144 354 D HA -0.040 5.492 4.640 1.487 0.000 0.199 354 D C 2.201 178.393 176.300 -0.181 0.000 0.984 354 D CA 1.434 55.346 54.000 -0.147 0.000 0.834 354 D CB -0.356 40.330 40.800 -0.191 0.000 0.955 354 D HN 0.423 nan 8.370 nan 0.000 0.465 355 A N 0.555 123.170 122.820 -0.341 0.000 1.898 355 A HA -0.093 5.119 4.320 1.487 0.000 0.216 355 A C 2.381 179.932 177.584 -0.056 0.000 1.181 355 A CA 0.774 52.671 52.037 -0.234 0.000 0.620 355 A CB -0.690 18.099 19.000 -0.351 0.000 0.819 355 A HN 0.195 nan 8.150 nan 0.000 0.442 356 L N -1.076 120.103 121.223 -0.073 0.000 2.046 356 L HA -0.166 5.066 4.340 1.487 0.000 0.208 356 L C 2.550 179.434 176.870 0.023 0.000 1.077 356 L CA 1.110 55.947 54.840 -0.006 0.000 0.747 356 L CB -0.541 41.505 42.059 -0.021 0.000 0.896 356 L HN 0.449 nan 8.230 nan 0.000 0.432 357 L N 0.268 121.498 121.223 0.010 0.000 2.046 357 L HA -0.144 5.088 4.340 1.487 0.000 0.208 357 L C 2.630 179.526 176.870 0.043 0.000 1.077 357 L CA 2.040 56.898 54.840 0.030 0.000 0.747 357 L CB -0.775 41.300 42.059 0.027 0.000 0.896 357 L HN 0.146 nan 8.230 nan 0.000 0.432 358 A N -0.568 122.289 122.820 0.062 0.000 1.902 358 A HA -0.092 5.120 4.320 1.487 0.000 0.217 358 A C 2.423 180.044 177.584 0.061 0.000 1.181 358 A CA 1.830 53.917 52.037 0.083 0.000 0.623 358 A CB -1.133 17.972 19.000 0.174 0.000 0.818 358 A HN 0.565 nan 8.150 nan 0.000 0.443 359 A N -0.437 122.430 122.820 0.077 0.000 1.968 359 A HA 0.273 5.485 4.320 1.487 0.000 0.217 359 A C 2.427 180.009 177.584 -0.003 0.000 1.169 359 A CA 1.739 53.815 52.037 0.066 0.000 0.638 359 A CB -0.787 18.333 19.000 0.200 0.000 0.812 359 A HN 0.966 nan 8.150 nan 0.000 0.446 360 A N -0.994 121.836 122.820 0.017 0.000 1.929 360 A HA 0.384 5.596 4.320 1.487 0.000 0.216 360 A C 1.997 179.575 177.584 -0.010 0.000 1.176 360 A CA 1.695 53.732 52.037 0.001 0.000 0.628 360 A CB -1.289 17.728 19.000 0.028 0.000 0.816 360 A HN 1.999 nan 8.150 nan 0.000 0.444 361 G N -1.037 107.763 108.800 -0.000 0.000 2.575 361 G HA2 -0.242 4.609 3.960 1.487 0.000 0.267 361 G HA3 -0.242 4.609 3.960 1.487 0.000 0.267 361 G C 0.427 175.317 174.900 -0.016 0.000 1.264 361 G CA 0.740 45.834 45.100 -0.009 0.000 0.935 361 G HN 0.942 nan 8.290 nan 0.000 0.568 362 K N -2.366 118.017 120.400 -0.028 0.000 1.779 362 K HA -0.248 4.964 4.320 1.487 0.000 0.128 362 K C 1.378 177.942 176.600 -0.059 0.000 1.288 362 K CA 2.029 58.290 56.287 -0.044 0.000 0.398 362 K CB -1.253 31.220 32.500 -0.045 0.000 0.609 362 K HN 0.652 nan 8.250 nan 0.000 0.874 363 N N 0.714 119.352 118.700 -0.104 0.000 2.370 363 N HA 0.039 5.671 4.740 1.487 0.000 0.198 363 N C -0.679 174.760 175.510 -0.118 0.000 1.156 363 N CA 0.474 53.416 53.050 -0.180 0.000 0.839 363 N CB 0.060 38.304 38.487 -0.405 0.000 0.989 363 N HN 0.368 nan 8.380 nan 0.000 0.468 364 T N 1.087 115.633 114.554 -0.013 0.000 2.888 364 T HA 0.059 5.301 4.350 1.487 0.000 0.301 364 T C 1.373 176.120 174.700 0.078 0.000 1.001 364 T CA 0.233 62.377 62.100 0.072 0.000 1.147 364 T CB 1.261 70.169 68.868 0.067 0.000 0.931 364 T HN 0.216 nan 8.240 nan 0.000 0.541 365 Q N 1.141 121.020 119.800 0.131 0.000 2.396 365 Q HA 0.318 5.550 4.340 1.487 0.000 0.220 365 Q C 0.135 176.191 176.000 0.094 0.000 0.900 365 Q CA 0.240 56.117 55.803 0.123 0.000 0.925 365 Q CB 0.238 29.096 28.738 0.200 0.000 1.065 365 Q HN 0.678 nan 8.270 nan 0.000 0.535 366 L N -4.376 116.901 121.223 0.091 0.000 2.622 366 L HA 0.924 6.156 4.340 1.487 0.000 0.258 366 L C -1.774 175.129 176.870 0.056 0.000 0.996 366 L CA -1.255 53.618 54.840 0.055 0.000 0.858 366 L CB 1.672 43.747 42.059 0.027 0.000 1.449 366 L HN -0.218 nan 8.230 nan 0.000 0.411 367 A N 2.017 124.859 122.820 0.037 0.000 2.401 367 A HA 0.964 6.176 4.320 1.487 0.000 0.310 367 A C -1.254 176.346 177.584 0.027 0.000 1.075 367 A CA -0.594 51.464 52.037 0.034 0.000 0.746 367 A CB 1.538 20.546 19.000 0.014 0.000 1.277 367 A HN 0.764 nan 8.150 nan 0.000 0.425 368 L N 0.924 122.170 121.223 0.039 0.000 2.386 368 L HA 0.793 6.025 4.340 1.487 0.000 0.271 368 L C -0.006 176.848 176.870 -0.026 0.000 0.993 368 L CA -0.406 54.454 54.840 0.033 0.000 0.819 368 L CB 2.480 44.627 42.059 0.145 0.000 1.294 368 L HN 0.772 nan 8.230 nan 0.000 0.414 369 T N 0.809 115.335 114.554 -0.046 0.000 2.864 369 T HA 0.410 5.652 4.350 1.487 0.000 0.299 369 T C -1.503 173.155 174.700 -0.070 0.000 1.166 369 T CA -0.799 61.263 62.100 -0.062 0.000 1.007 369 T CB 1.548 70.407 68.868 -0.015 0.000 1.219 369 T HN 0.722 nan 8.240 nan 0.000 0.506 370 N N 1.778 120.448 118.700 -0.049 0.000 2.498 370 N HA 0.253 5.885 4.740 1.487 0.000 0.287 370 N C 0.637 176.172 175.510 0.041 0.000 1.097 370 N CA -0.477 52.552 53.050 -0.035 0.000 0.973 370 N CB 1.541 40.054 38.487 0.043 0.000 1.153 370 N HN 0.407 nan 8.380 nan 0.000 0.472 371 S N 1.233 116.959 115.700 0.043 0.000 2.402 371 S HA -0.035 5.327 4.470 1.487 0.000 0.229 371 S C 1.829 176.560 174.600 0.217 0.000 1.021 371 S CA 1.065 59.333 58.200 0.112 0.000 0.974 371 S CB -0.486 62.739 63.200 0.042 0.000 0.800 371 S HN 0.853 nan 8.310 nan 0.000 0.484 372 G N 0.869 109.814 108.800 0.242 0.000 2.509 372 G HA2 0.024 4.876 3.960 1.487 0.000 0.218 372 G HA3 0.024 4.876 3.960 1.487 0.000 0.218 372 G C 1.129 176.082 174.900 0.088 0.000 1.124 372 G CA 0.679 45.918 45.100 0.232 0.000 0.776 372 G HN 0.553 nan 8.290 nan 0.000 0.547 373 G N -0.013 108.816 108.800 0.049 0.000 2.985 373 G HA2 0.306 5.158 3.960 1.487 0.000 0.209 373 G HA3 0.306 5.158 3.960 1.487 0.000 0.209 373 G C 0.353 175.432 174.900 0.297 0.000 1.165 373 G CA -0.322 44.837 45.100 0.099 0.000 0.776 373 G HN 0.390 nan 8.290 nan 0.000 0.541 374 I N 0.725 121.387 120.570 0.152 0.000 2.354 374 I HA 0.395 5.457 4.170 1.487 0.000 0.286 374 I C 0.396 176.478 176.117 -0.058 0.000 1.007 374 I CA -0.854 60.436 61.300 -0.017 0.000 1.167 374 I CB 1.900 39.906 38.000 0.010 0.000 1.320 374 I HN -0.124 nan 8.210 nan 0.000 0.458 375 R N 2.985 123.393 120.500 -0.154 0.000 2.437 375 R HA 0.349 5.581 4.340 1.487 0.000 0.257 375 R C -0.053 176.183 176.300 -0.105 0.000 0.927 375 R CA -0.109 55.919 56.100 -0.120 0.000 1.078 375 R CB -0.019 30.166 30.300 -0.192 0.000 1.161 375 R HN 0.578 nan 8.270 nan 0.000 0.529 376 N N 0.426 119.045 118.700 -0.134 0.000 2.961 376 N HA 0.100 5.732 4.740 1.487 0.000 0.245 376 N C -1.360 174.106 175.510 -0.072 0.000 1.404 376 N CA -0.345 52.663 53.050 -0.069 0.000 0.880 376 N CB 1.716 40.148 38.487 -0.091 0.000 1.461 376 N HN -0.238 nan 8.380 nan 0.000 0.510 377 E N 0.513 120.707 120.200 -0.010 0.000 2.374 377 E HA 0.402 5.644 4.350 1.487 0.000 0.260 377 E C -0.202 176.390 176.600 -0.013 0.000 1.101 377 E CA 0.026 56.426 56.400 0.001 0.000 0.907 377 E CB 0.930 30.653 29.700 0.037 0.000 1.014 377 E HN 0.341 nan 8.360 nan 0.000 0.427 378 I N 3.736 124.309 120.570 0.004 0.000 2.321 378 I HA 0.262 5.324 4.170 1.487 0.000 0.291 378 I C -2.129 174.004 176.117 0.025 0.000 0.998 378 I CA -2.363 58.946 61.300 0.015 0.000 1.227 378 I CB 1.358 39.382 38.000 0.041 0.000 1.368 378 I HN 0.229 nan 8.210 nan 0.000 0.466 379 P HA 0.093 nan 4.420 nan 0.000 0.272 379 P C -0.415 176.897 177.300 0.019 0.000 1.240 379 P CA -0.336 62.777 63.100 0.022 0.000 0.791 379 P CB 0.559 32.270 31.700 0.018 0.000 0.978 380 A N 1.099 123.932 122.820 0.021 0.000 2.466 380 A HA 0.519 5.731 4.320 1.487 0.000 0.238 380 A C 0.963 178.551 177.584 0.007 0.000 1.074 380 A CA 1.047 53.094 52.037 0.018 0.000 0.774 380 A CB -1.244 17.769 19.000 0.021 0.000 1.015 380 A HN 0.838 nan 8.150 nan 0.000 0.498 381 G N -0.651 108.149 108.800 0.001 0.000 2.418 381 G HA2 0.427 5.279 3.960 1.487 0.000 0.206 381 G HA3 0.427 5.279 3.960 1.487 0.000 0.206 381 G C 0.258 175.142 174.900 -0.026 0.000 1.202 381 G CA -0.094 45.001 45.100 -0.008 0.000 1.061 381 G HN 2.307 nan 8.290 nan 0.000 0.563 382 A N -0.135 122.668 122.820 -0.030 0.000 2.488 382 A HA 0.605 5.817 4.320 1.487 0.000 0.249 382 A C 0.429 177.978 177.584 -0.058 0.000 1.083 382 A CA 0.323 52.332 52.037 -0.048 0.000 0.768 382 A CB -0.207 18.770 19.000 -0.038 0.000 1.017 382 A HN 1.042 nan 8.150 nan 0.000 0.496 383 I N 2.862 123.375 120.570 -0.096 0.000 2.336 383 I HA 0.325 5.387 4.170 1.487 0.000 0.292 383 I C 0.988 177.052 176.117 -0.089 0.000 0.991 383 I CA -0.180 61.062 61.300 -0.096 0.000 1.227 383 I CB 1.865 39.770 38.000 -0.158 0.000 1.366 383 I HN 0.847 nan 8.210 nan 0.000 0.466 387 G N 1.221 109.995 108.800 -0.043 0.000 2.418 387 G HA2 -0.002 4.850 3.960 1.487 0.000 0.217 387 G HA3 -0.002 4.850 3.960 1.487 0.000 0.217 387 G C 1.739 176.638 174.900 -0.003 0.000 1.158 387 G CA 1.976 47.075 45.100 -0.002 0.000 0.771 387 G HN 0.503 nan 8.290 nan 0.000 0.545 388 V N 1.142 121.066 119.914 0.016 0.000 2.358 388 V HA -0.122 4.890 4.120 1.487 0.000 0.246 388 V C 2.782 178.929 176.094 0.087 0.000 1.047 388 V CA 1.449 63.830 62.300 0.134 0.000 1.035 388 V CB -0.370 31.561 31.823 0.180 0.000 0.658 388 V HN 0.386 nan 8.190 nan 0.000 0.452 389 I N 0.034 120.522 120.570 -0.137 0.000 2.226 389 I HA -0.218 4.844 4.170 1.487 0.000 0.245 389 I C 2.527 178.553 176.117 -0.152 0.000 1.100 389 I CA 1.557 62.686 61.300 -0.284 0.000 1.374 389 I CB -0.414 37.284 38.000 -0.504 0.000 1.057 389 I HN 0.234 nan 8.210 nan 0.000 0.413 390 S N -0.123 115.518 115.700 -0.098 0.000 2.399 390 S HA -0.149 5.213 4.470 1.487 0.000 0.231 390 S C 2.019 176.484 174.600 -0.226 0.000 1.022 390 S CA 1.740 59.844 58.200 -0.159 0.000 0.983 390 S CB -0.247 62.884 63.200 -0.115 0.000 0.803 390 S HN 0.471 nan 8.310 nan 0.000 0.480 391 T N 0.681 115.092 114.554 -0.239 0.000 2.937 391 T HA 0.148 5.390 4.350 1.487 0.000 0.260 391 T C 0.032 174.363 174.700 -0.615 0.000 1.051 391 T CA 0.747 62.563 62.100 -0.472 0.000 1.141 391 T CB -0.103 68.408 68.868 -0.594 0.000 0.879 391 T HN 0.292 nan 8.240 nan 0.000 0.459 392 F N 1.627 121.570 119.950 -0.013 0.000 2.531 392 F HA 0.352 5.773 4.527 1.490 0.000 0.333 392 F C -2.067 173.741 175.800 0.014 0.000 1.292 392 F CA -2.546 55.490 58.000 0.060 0.000 1.184 392 F CB 1.514 40.593 39.000 0.131 0.000 1.426 392 F HN -0.026 nan 8.300 nan 0.000 0.559 393 P HA 0.052 nan 4.420 nan 0.000 0.255 393 P C -0.165 176.970 177.300 -0.275 0.000 1.248 393 P CA 0.379 63.315 63.100 -0.274 0.000 0.807 393 P CB 0.047 31.435 31.700 -0.521 0.000 1.150 394 F N 2.531 122.501 119.950 0.034 0.000 2.385 394 F HA 0.335 5.719 4.527 1.428 0.000 0.336 394 F C -1.370 174.264 175.800 -0.277 0.000 1.100 394 F CA -2.907 55.027 58.000 -0.109 0.000 1.116 394 F CB 0.325 39.254 39.000 -0.118 0.000 1.166 394 F HN -0.210 nan 8.300 nan 0.000 0.511 395 P HA 0.020 nan 4.420 nan 0.000 0.228 395 P C -1.137 175.868 177.300 -0.491 0.000 1.748 395 P CA 0.064 62.508 63.100 -1.093 0.000 0.909 395 P CB -0.530 30.780 31.700 -0.650 0.000 1.882 396 N N 1.140 119.748 118.700 -0.155 0.000 2.414 396 N HA 0.150 5.781 4.740 1.487 0.000 0.256 396 N C -0.190 175.435 175.510 0.192 0.000 1.029 396 N CA -0.526 52.555 53.050 0.051 0.000 0.948 396 N CB 0.998 39.523 38.487 0.063 0.000 1.102 396 N HN 0.191 nan 8.380 nan 0.000 0.496 397 E N 1.467 121.809 120.200 0.236 0.000 2.313 397 E HA 0.137 5.379 4.350 1.487 0.000 0.272 397 E C -0.360 176.337 176.600 0.162 0.000 1.038 397 E CA -0.817 55.749 56.400 0.276 0.000 0.863 397 E CB 1.383 31.233 29.700 0.250 0.000 1.060 397 E HN 0.319 nan 8.360 nan 0.000 0.402 398 L N 3.101 124.437 121.223 0.188 0.000 2.540 398 L HA 0.043 5.275 4.340 1.487 0.000 0.276 398 L C -1.040 175.876 176.870 0.077 0.000 1.212 398 L CA 0.458 55.382 54.840 0.140 0.000 0.893 398 L CB 0.477 42.671 42.059 0.225 0.000 1.138 398 L HN 0.258 nan 8.230 nan 0.000 0.491 399 V N 4.249 124.186 119.914 0.039 0.000 2.709 399 V HA 0.658 5.670 4.120 1.487 0.000 0.308 399 V C 0.104 176.215 176.094 0.028 0.000 1.062 399 V CA -0.106 62.208 62.300 0.022 0.000 0.901 399 V CB 2.069 33.887 31.823 -0.008 0.000 1.003 399 V HN 0.983 nan 8.190 nan 0.000 0.425 403 L N 1.658 122.875 121.223 -0.010 0.000 2.370 403 L HA 0.576 5.808 4.340 1.487 0.000 0.266 403 L C 0.451 177.361 176.870 0.066 0.000 1.002 403 L CA -0.951 53.898 54.840 0.014 0.000 0.818 403 L CB 2.165 44.224 42.059 -0.001 0.000 1.325 403 L HN 0.637 nan 8.230 nan 0.000 0.418 404 T N -1.734 112.848 114.554 0.047 0.000 2.828 404 T HA 0.182 5.424 4.350 1.487 0.000 0.290 404 T C 1.329 176.129 174.700 0.166 0.000 1.019 404 T CA -0.022 62.133 62.100 0.093 0.000 1.031 404 T CB 1.457 70.346 68.868 0.035 0.000 1.001 404 T HN 0.731 nan 8.240 nan 0.000 0.531 405 G N 0.333 109.301 108.800 0.279 0.000 2.475 405 G HA2 -0.243 4.609 3.960 1.487 0.000 0.220 405 G HA3 -0.243 4.609 3.960 1.487 0.000 0.220 405 G C 1.424 176.348 174.900 0.041 0.000 1.125 405 G CA 0.992 46.203 45.100 0.186 0.000 0.755 405 G HN 0.834 nan 8.290 nan 0.000 0.565 406 K N -0.134 120.290 120.400 0.040 0.000 2.057 406 K HA -0.043 5.169 4.320 1.487 0.000 0.206 406 K C 2.673 179.258 176.600 -0.024 0.000 1.050 406 K CA 1.201 57.491 56.287 0.004 0.000 0.935 406 K CB -0.111 32.392 32.500 0.006 0.000 0.715 406 K HN 0.373 nan 8.250 nan 0.000 0.439 407 Q N 0.379 120.161 119.800 -0.030 0.000 2.079 407 Q HA -0.114 5.118 4.340 1.487 0.000 0.200 407 Q C 2.141 178.069 176.000 -0.119 0.000 0.974 407 Q CA 1.368 57.127 55.803 -0.073 0.000 0.840 407 Q CB -0.044 28.649 28.738 -0.075 0.000 0.898 407 Q HN 0.300 nan 8.270 nan 0.000 0.430 408 L N 0.232 121.388 121.223 -0.111 0.000 2.042 408 L HA -0.232 5.000 4.340 1.487 0.000 0.210 408 L C 2.667 179.467 176.870 -0.117 0.000 1.076 408 L CA 1.326 56.074 54.840 -0.153 0.000 0.749 408 L CB -0.384 41.569 42.059 -0.176 0.000 0.893 408 L HN 0.221 nan 8.230 nan 0.000 0.432 409 R N -0.342 120.109 120.500 -0.081 0.000 2.092 409 R HA -0.175 5.057 4.340 1.487 0.000 0.231 409 R C 2.630 178.907 176.300 -0.038 0.000 1.119 409 R CA 1.546 57.614 56.100 -0.052 0.000 0.970 409 R CB -0.168 30.111 30.300 -0.033 0.000 0.864 409 R HN 0.296 nan 8.270 nan 0.000 0.440 410 S N 0.357 116.030 115.700 -0.045 0.000 2.370 410 S HA -0.101 5.261 4.470 1.487 0.000 0.226 410 S C 1.149 175.741 174.600 -0.013 0.000 1.033 410 S CA 0.619 58.798 58.200 -0.036 0.000 1.011 410 S CB -0.276 62.892 63.200 -0.052 0.000 0.852 410 S HN 0.218 nan 8.310 nan 0.000 0.457 414 H N 0.962 119.961 119.070 -0.117 0.000 2.352 414 H HA -0.011 5.435 4.556 1.483 0.000 0.299 414 H C 1.917 177.087 175.328 -0.262 0.000 1.097 414 H CA 2.889 58.787 56.048 -0.250 0.000 1.311 414 H CB -0.333 29.164 29.762 -0.441 0.000 1.377 414 H HN 0.238 nan 8.280 nan 0.000 0.504 415 G N -0.145 108.605 108.800 -0.084 0.000 2.446 415 G HA2 -0.292 4.560 3.960 1.487 0.000 0.217 415 G HA3 -0.292 4.560 3.960 1.487 0.000 0.217 415 G C 1.861 176.560 174.900 -0.336 0.000 1.168 415 G CA 1.000 46.065 45.100 -0.060 0.000 0.771 415 G HN 0.609 nan 8.290 nan 0.000 0.551 416 A N 1.007 123.588 122.820 -0.397 0.000 2.121 416 A HA 0.076 5.288 4.320 1.487 0.000 0.218 416 A C 2.627 180.011 177.584 -0.334 0.000 1.154 416 A CA 2.096 53.748 52.037 -0.642 0.000 0.679 416 A CB -0.529 18.200 19.000 -0.451 0.000 0.795 416 A HN 0.750 nan 8.150 nan 0.000 0.458 417 S N -0.527 115.009 115.700 -0.274 0.000 2.447 417 S HA -0.033 5.329 4.470 1.487 0.000 0.233 417 S C 1.089 175.580 174.600 -0.183 0.000 1.006 417 S CA 1.019 59.097 58.200 -0.203 0.000 0.957 417 S CB -0.666 62.389 63.200 -0.242 0.000 0.773 417 S HN 0.913 nan 8.310 nan 0.000 0.507 418 L N 0.521 121.597 121.223 -0.245 0.000 4.884 418 L HA -0.285 4.947 4.340 1.487 0.000 0.430 418 L C 1.924 178.735 176.870 -0.097 0.000 1.087 418 L CA 0.579 55.320 54.840 -0.165 0.000 1.033 418 L CB -2.978 39.057 42.059 -0.040 0.000 2.030 418 L HN 0.625 nan 8.230 nan 0.000 0.762 419 S N -0.545 115.066 115.700 -0.149 0.000 2.383 419 S HA -0.166 5.196 4.470 1.487 0.000 0.229 419 S C 1.075 175.707 174.600 0.054 0.000 1.030 419 S CA 1.871 60.050 58.200 -0.036 0.000 1.002 419 S CB -0.189 62.985 63.200 -0.045 0.000 0.829 419 S HN 0.719 nan 8.310 nan 0.000 0.467 420 N N 0.742 119.405 118.700 -0.061 0.000 2.305 420 N HA 0.491 6.123 4.740 1.487 0.000 0.248 420 N C 0.227 175.602 175.510 -0.226 0.000 1.290 420 N CA 0.411 53.503 53.050 0.070 0.000 0.873 420 N CB 1.382 39.977 38.487 0.179 0.000 1.261 420 N HN 0.641 nan 8.380 nan 0.000 0.504 421 G N 0.194 108.629 108.800 -0.609 0.000 2.795 421 G HA2 -0.163 4.689 3.960 1.487 0.000 0.664 421 G HA3 -0.163 4.689 3.960 1.487 0.000 0.664 421 G C -0.254 174.418 174.900 -0.380 0.000 1.381 421 G CA -0.471 43.995 45.100 -1.056 0.000 0.853 421 G HN 0.555 nan 8.290 nan 0.000 0.545 422 V N -1.098 118.634 119.914 -0.305 0.000 2.904 422 V HA 0.768 5.780 4.120 1.487 0.000 0.305 422 V C 1.263 177.318 176.094 -0.066 0.000 1.067 422 V CA -1.019 61.198 62.300 -0.139 0.000 1.044 422 V CB 1.267 33.002 31.823 -0.147 0.000 1.050 422 V HN 0.894 nan 8.190 nan 0.000 0.475 423 L N 2.671 123.867 121.223 -0.045 0.000 2.426 423 L HA 0.309 5.541 4.340 1.487 0.000 0.271 423 L C 0.504 177.347 176.870 -0.046 0.000 1.169 423 L CA -0.147 54.629 54.840 -0.107 0.000 0.836 423 L CB 0.578 42.553 42.059 -0.140 0.000 1.112 423 L HN 0.702 nan 8.230 nan 0.000 0.465 424 Q N 2.883 122.666 119.800 -0.028 0.000 2.259 424 Q HA 0.470 5.702 4.340 1.487 0.000 0.249 424 Q C -0.354 175.646 176.000 -0.001 0.000 0.914 424 Q CA -0.302 55.504 55.803 0.005 0.000 0.904 424 Q CB 2.297 31.055 28.738 0.034 0.000 1.213 424 Q HN 0.518 nan 8.270 nan 0.000 0.428 425 V N -1.604 118.314 119.914 0.006 0.000 3.040 425 V HA 0.745 5.757 4.120 1.487 0.000 0.312 425 V C -0.033 176.062 176.094 0.002 0.000 1.115 425 V CA -0.999 61.302 62.300 0.002 0.000 0.998 425 V CB 1.870 33.694 31.823 0.000 0.000 1.042 425 V HN 0.848 nan 8.190 nan 0.000 0.433 426 S N 1.356 117.057 115.700 0.001 0.000 2.614 426 S HA 0.377 5.739 4.470 1.487 0.000 0.265 426 S C 0.049 174.654 174.600 0.009 0.000 1.303 426 S CA -0.509 57.691 58.200 0.000 0.000 1.000 426 S CB 0.666 63.869 63.200 0.005 0.000 0.935 426 S HN 1.100 nan 8.310 nan 0.000 0.551 427 K N 0.044 120.452 120.400 0.013 0.000 2.484 427 K HA 0.309 5.521 4.320 1.487 0.000 0.280 427 K C 1.290 177.904 176.600 0.023 0.000 1.013 427 K CA 1.009 57.309 56.287 0.022 0.000 1.029 427 K CB -0.526 31.992 32.500 0.031 0.000 0.902 427 K HN 1.100 nan 8.250 nan 0.000 0.481 428 G N 2.827 111.641 108.800 0.023 0.000 2.284 428 G HA2 -0.237 4.615 3.960 1.487 0.000 0.216 428 G HA3 -0.237 4.615 3.960 1.487 0.000 0.216 428 G C -0.545 174.363 174.900 0.013 0.000 1.009 428 G CA -0.055 45.059 45.100 0.022 0.000 0.625 428 G HN 0.537 nan 8.290 nan 0.000 0.501 429 L N 1.976 123.203 121.223 0.006 0.000 2.276 429 L HA 0.805 6.037 4.340 1.487 0.000 0.286 429 L C 0.259 177.131 176.870 0.002 0.000 1.061 429 L CA -0.350 54.486 54.840 -0.008 0.000 0.807 429 L CB 1.286 43.334 42.059 -0.019 0.000 1.177 429 L HN 0.419 nan 8.230 nan 0.000 0.429 433 Y N -1.024 119.274 120.300 -0.002 0.000 2.634 433 Y HA 0.740 6.182 4.550 1.487 0.000 0.340 433 Y C -1.239 174.659 175.900 -0.004 0.000 1.058 433 Y CA -1.037 57.060 58.100 -0.004 0.000 1.081 433 Y CB 1.928 40.384 38.460 -0.007 0.000 1.295 433 Y HN 0.363 nan 8.280 nan 0.000 0.487 434 D N 0.842 121.250 120.400 0.013 0.000 2.469 434 D HA 0.185 5.717 4.640 1.487 0.000 0.251 434 D C 0.055 176.374 176.300 0.031 0.000 1.173 434 D CA -0.296 53.653 54.000 -0.086 0.000 0.882 434 D CB 1.775 42.557 40.800 -0.030 0.000 1.129 434 D HN 0.714 nan 8.370 nan 0.000 0.549 435 S N 1.306 116.996 115.700 -0.016 0.000 2.607 435 S HA -0.102 5.260 4.470 1.487 0.000 0.224 435 S C 1.534 176.165 174.600 0.053 0.000 0.969 435 S CA 0.578 58.847 58.200 0.114 0.000 0.927 435 S CB -0.202 63.080 63.200 0.136 0.000 0.772 435 S HN 0.341 nan 8.310 nan 0.000 0.533 436 S N 0.475 116.184 115.700 0.016 0.000 2.558 436 S HA 0.234 5.595 4.470 1.487 0.000 0.217 436 S C 0.526 175.136 174.600 0.015 0.000 0.975 436 S CA -0.493 57.712 58.200 0.010 0.000 0.912 436 S CB -0.215 62.981 63.200 -0.005 0.000 0.776 436 S HN 0.427 nan 8.310 nan 0.000 0.526 437 K N 1.994 122.410 120.400 0.026 0.000 2.107 437 K HA 0.400 5.612 4.320 1.487 0.000 0.251 437 K C -2.846 173.769 176.600 0.025 0.000 1.012 437 K CA -2.301 54.001 56.287 0.024 0.000 0.920 437 K CB -0.040 32.478 32.500 0.030 0.000 1.033 437 K HN 0.068 nan 8.250 nan 0.000 0.478 438 P HA -0.041 nan 4.420 nan 0.000 0.266 438 P C -0.472 176.835 177.300 0.011 0.000 1.195 438 P CA -0.202 62.904 63.100 0.010 0.000 0.768 438 P CB 0.346 32.049 31.700 0.006 0.000 0.838 439 V N 2.818 122.734 119.914 0.003 0.000 2.720 439 V HA 0.164 5.175 4.120 1.487 0.000 0.307 439 V C 1.781 177.872 176.094 -0.005 0.000 1.071 439 V CA 2.176 64.472 62.300 -0.007 0.000 1.199 439 V CB -0.478 31.334 31.823 -0.018 0.000 0.900 439 V HN 1.063 nan 8.190 nan 0.000 0.494 440 G N 3.784 112.580 108.800 -0.007 0.000 2.234 440 G HA2 -0.242 4.610 3.960 1.487 0.000 0.235 440 G HA3 -0.242 4.610 3.960 1.487 0.000 0.235 440 G C 0.369 175.271 174.900 0.003 0.000 0.997 440 G CA 0.418 45.517 45.100 -0.003 0.000 0.623 440 G HN 0.697 nan 8.290 nan 0.000 0.514 441 Q N -0.861 118.946 119.800 0.011 0.000 2.106 441 Q HA 0.366 5.598 4.340 1.487 0.000 0.273 441 Q C 1.674 177.693 176.000 0.033 0.000 0.853 441 Q CA -0.399 55.414 55.803 0.017 0.000 1.118 441 Q CB 0.699 29.444 28.738 0.013 0.000 1.240 441 Q HN 0.467 nan 8.270 nan 0.000 0.445 442 R N -0.418 120.110 120.500 0.047 0.000 2.265 442 R HA 0.143 5.375 4.340 1.487 0.000 0.194 442 R C 0.338 176.715 176.300 0.128 0.000 0.931 442 R CA 0.093 56.251 56.100 0.096 0.000 1.032 442 R CB 0.788 31.174 30.300 0.143 0.000 0.980 442 R HN -0.031 nan 8.270 nan 0.000 0.497 443 V N 2.579 122.544 119.914 0.084 0.000 2.479 443 V HA -0.039 4.973 4.120 1.487 0.000 0.281 443 V C 1.277 177.410 176.094 0.065 0.000 1.031 443 V CA 0.350 62.702 62.300 0.088 0.000 1.038 443 V CB 0.954 32.803 31.823 0.042 0.000 0.981 443 V HN 0.150 nan 8.190 nan 0.000 0.478 444 I N 3.461 124.073 120.570 0.070 0.000 2.681 444 I HA 0.108 5.170 4.170 1.487 0.000 0.247 444 I C 1.158 177.294 176.117 0.030 0.000 1.091 444 I CA 1.122 62.446 61.300 0.040 0.000 1.442 444 I CB -0.450 37.567 38.000 0.028 0.000 1.219 444 I HN 0.753 nan 8.210 nan 0.000 0.451 445 T N 0.282 114.857 114.554 0.034 0.000 2.900 445 T HA 0.694 5.936 4.350 1.487 0.000 0.295 445 T C -1.021 173.692 174.700 0.022 0.000 1.044 445 T CA -0.661 61.453 62.100 0.024 0.000 0.995 445 T CB 2.707 71.586 68.868 0.019 0.000 1.072 445 T HN 0.006 nan 8.240 nan 0.000 0.473 446 L N 2.273 123.500 121.223 0.007 0.000 2.528 446 L HA 0.737 5.969 4.340 1.487 0.000 0.267 446 L C -0.635 176.222 176.870 -0.022 0.000 0.961 446 L CA 0.075 54.909 54.840 -0.010 0.000 0.866 446 L CB 1.873 43.917 42.059 -0.025 0.000 1.248 446 L HN 1.236 nan 8.230 nan 0.000 0.404 447 T N 2.306 116.847 114.554 -0.022 0.000 2.903 447 T HA 0.751 5.993 4.350 1.487 0.000 0.299 447 T C -1.390 173.295 174.700 -0.025 0.000 1.093 447 T CA -0.701 61.390 62.100 -0.016 0.000 1.002 447 T CB 1.722 70.593 68.868 0.005 0.000 1.127 447 T HN 0.687 nan 8.240 nan 0.000 0.488 448 L N 2.643 123.857 121.223 -0.015 0.000 2.376 448 L HA 0.594 5.826 4.340 1.487 0.000 0.275 448 L C -0.251 176.638 176.870 0.032 0.000 0.987 448 L CA 0.111 54.948 54.840 -0.005 0.000 0.828 448 L CB 0.872 42.913 42.059 -0.029 0.000 1.249 448 L HN 0.858 nan 8.230 nan 0.000 0.409 449 N N 4.248 122.966 118.700 0.030 0.000 2.727 449 N HA -0.222 5.410 4.740 1.487 0.000 0.249 449 N C 0.988 176.518 175.510 0.033 0.000 1.048 449 N CA 1.325 54.396 53.050 0.035 0.000 0.714 449 N CB -1.297 37.217 38.487 0.045 0.000 0.959 449 N HN 1.324 nan 8.380 nan 0.000 0.544 450 G N -1.418 107.398 108.800 0.027 0.000 2.205 450 G HA2 -0.361 4.491 3.960 1.487 0.000 0.261 450 G HA3 -0.361 4.491 3.960 1.487 0.000 0.261 450 G C -0.044 174.873 174.900 0.028 0.000 0.980 450 G CA 0.953 46.068 45.100 0.025 0.000 0.632 450 G HN 0.543 nan 8.290 nan 0.000 0.533 451 K N 1.023 121.445 120.400 0.036 0.000 2.182 451 K HA 0.489 5.701 4.320 1.487 0.000 0.262 451 K C -2.782 173.843 176.600 0.042 0.000 0.957 451 K CA -2.136 54.177 56.287 0.043 0.000 0.842 451 K CB 2.057 34.593 32.500 0.059 0.000 1.099 451 K HN -0.046 nan 8.250 nan 0.000 0.438 452 P HA -0.036 nan 4.420 nan 0.000 0.265 452 P C -0.132 177.197 177.300 0.050 0.000 1.193 452 P CA -0.064 63.054 63.100 0.031 0.000 0.765 452 P CB 0.322 32.041 31.700 0.031 0.000 0.823 453 I N 3.172 123.746 120.570 0.007 0.000 2.683 453 I HA -0.019 5.043 4.170 1.487 0.000 0.286 453 I C 1.090 177.261 176.117 0.089 0.000 1.175 453 I CA 0.736 62.034 61.300 -0.002 0.000 1.429 453 I CB -0.436 37.465 38.000 -0.166 0.000 1.371 453 I HN 0.382 nan 8.210 nan 0.000 0.569 454 E N 5.168 125.498 120.200 0.216 0.000 2.166 454 E HA 0.129 5.371 4.350 1.487 0.000 0.275 454 E C 0.133 176.825 176.600 0.153 0.000 0.941 454 E CA -0.716 55.775 56.400 0.151 0.000 0.784 454 E CB 1.568 31.342 29.700 0.124 0.000 1.115 454 E HN 0.411 nan 8.360 nan 0.000 0.399 455 D N 2.325 122.774 120.400 0.083 0.000 2.133 455 D HA -0.192 5.340 4.640 1.487 0.000 0.192 455 D C 1.458 177.794 176.300 0.060 0.000 1.001 455 D CA 1.646 55.683 54.000 0.062 0.000 0.844 455 D CB 0.089 40.908 40.800 0.032 0.000 0.944 455 D HN 0.537 nan 8.370 nan 0.000 0.447 456 A N -0.182 122.662 122.820 0.040 0.000 2.238 456 A HA 0.112 5.324 4.320 1.487 0.000 0.210 456 A C 0.991 178.565 177.584 -0.016 0.000 1.179 456 A CA 0.151 52.195 52.037 0.011 0.000 0.827 456 A CB 0.041 19.040 19.000 -0.001 0.000 0.856 456 A HN 0.078 nan 8.150 nan 0.000 0.488 457 T N 0.548 115.093 114.554 -0.015 0.000 2.907 457 T HA 0.401 5.643 4.350 1.487 0.000 0.298 457 T C -0.125 174.420 174.700 -0.258 0.000 1.017 457 T CA 0.006 62.001 62.100 -0.175 0.000 1.118 457 T CB 1.485 70.189 68.868 -0.274 0.000 0.948 457 T HN -0.023 nan 8.240 nan 0.000 0.531 458 V N 3.808 123.510 119.914 -0.353 0.000 2.394 458 V HA 0.390 5.402 4.120 1.487 0.000 0.282 458 V C -0.936 174.885 176.094 -0.455 0.000 1.031 458 V CA -0.644 61.490 62.300 -0.276 0.000 0.881 458 V CB 0.393 32.098 31.823 -0.198 0.000 0.982 458 V HN 0.755 nan 8.190 nan 0.000 0.451 459 Y N 2.518 122.762 120.300 -0.095 0.000 2.429 459 Y HA 0.548 5.991 4.550 1.487 0.000 0.342 459 Y C 0.103 175.929 175.900 -0.123 0.000 1.004 459 Y CA -0.815 57.264 58.100 -0.034 0.000 1.075 459 Y CB 1.503 39.964 38.460 0.001 0.000 1.214 459 Y HN 0.635 nan 8.280 nan 0.000 0.455 460 H N 3.246 122.406 119.070 0.150 0.000 2.652 460 H HA 0.477 5.925 4.556 1.486 0.000 0.298 460 H C -0.542 174.851 175.328 0.108 0.000 1.076 460 H CA -0.530 55.577 56.048 0.097 0.000 1.360 460 H CB 0.476 30.272 29.762 0.057 0.000 1.421 460 H HN 0.583 nan 8.280 nan 0.000 0.464 461 I N 0.373 121.045 120.570 0.171 0.000 3.002 461 I HA 0.898 5.960 4.170 1.487 0.000 0.310 461 I C -0.839 175.349 176.117 0.119 0.000 1.087 461 I CA -1.091 60.294 61.300 0.141 0.000 1.017 461 I CB 2.218 40.299 38.000 0.135 0.000 1.226 461 I HN 0.547 nan 8.210 nan 0.000 0.443 462 A N 2.437 125.314 122.820 0.095 0.000 2.401 462 A HA 0.905 6.117 4.320 1.487 0.000 0.310 462 A C -0.348 177.262 177.584 0.043 0.000 1.075 462 A CA -0.168 51.908 52.037 0.065 0.000 0.746 462 A CB 1.609 20.639 19.000 0.051 0.000 1.277 462 A HN 1.024 nan 8.150 nan 0.000 0.425 463 T N -0.445 114.106 114.554 -0.005 0.000 2.606 463 T HA 0.596 5.838 4.350 1.487 0.000 0.289 463 T C -1.460 173.188 174.700 -0.086 0.000 1.113 463 T CA -0.110 61.935 62.100 -0.091 0.000 1.106 463 T CB 0.950 69.659 68.868 -0.266 0.000 1.611 463 T HN 0.972 nan 8.240 nan 0.000 0.471 464 Q N -0.042 119.675 119.800 -0.139 0.000 2.552 464 Q HA 0.645 5.877 4.340 1.487 0.000 0.289 464 Q C 1.025 176.969 176.000 -0.095 0.000 1.097 464 Q CA -0.246 55.522 55.803 -0.059 0.000 0.812 464 Q CB 0.636 29.378 28.738 0.007 0.000 1.460 464 Q HN 0.545 nan 8.270 nan 0.000 0.452 465 S N -0.722 114.971 115.700 -0.011 0.000 2.423 465 S HA -0.150 5.212 4.470 1.487 0.000 0.231 465 S C 1.434 176.010 174.600 -0.039 0.000 1.014 465 S CA 0.965 59.154 58.200 -0.020 0.000 0.965 465 S CB -0.528 62.697 63.200 0.041 0.000 0.785 465 S HN 0.548 nan 8.310 nan 0.000 0.495 466 F N 2.328 122.188 119.950 -0.150 0.000 2.113 466 F HA 0.120 5.554 4.527 1.512 0.000 0.297 466 F C 1.899 177.579 175.800 -0.200 0.000 1.103 466 F CA 1.227 59.122 58.000 -0.176 0.000 1.248 466 F CB -0.368 38.496 39.000 -0.226 0.000 0.999 466 F HN 0.142 nan 8.300 nan 0.000 0.475 467 L N -0.128 120.875 121.223 -0.368 0.000 2.109 467 L HA -0.101 5.131 4.340 1.487 0.000 0.207 467 L C 2.785 179.250 176.870 -0.674 0.000 1.086 467 L CA 0.944 55.397 54.840 -0.645 0.000 0.760 467 L CB -1.089 40.416 42.059 -0.924 0.000 0.910 467 L HN 0.258 nan 8.230 nan 0.000 0.437 468 A N -0.347 122.162 122.820 -0.518 0.000 1.978 468 A HA -0.223 4.989 4.320 1.487 0.000 0.220 468 A C 1.582 179.098 177.584 -0.113 0.000 1.170 468 A CA 1.909 53.775 52.037 -0.286 0.000 0.636 468 A CB -0.375 18.529 19.000 -0.161 0.000 0.810 468 A HN 0.356 nan 8.150 nan 0.000 0.448 469 D N -1.490 118.812 120.400 -0.163 0.000 2.325 469 D HA 0.320 5.852 4.640 1.487 0.000 0.225 469 D C 1.182 177.394 176.300 -0.146 0.000 1.096 469 D CA 0.956 54.885 54.000 -0.119 0.000 0.844 469 D CB 0.076 40.804 40.800 -0.121 0.000 0.925 469 D HN 0.592 nan 8.370 nan 0.000 0.513 470 G N 0.431 109.145 108.800 -0.143 0.000 2.131 470 G HA2 -0.189 4.663 3.960 1.487 0.000 0.223 470 G HA3 -0.189 4.663 3.960 1.487 0.000 0.223 470 G C 0.782 175.539 174.900 -0.238 0.000 0.990 470 G CA -0.217 44.828 45.100 -0.092 0.000 0.671 470 G HN 0.566 nan 8.290 nan 0.000 0.521 471 G N -0.583 107.864 108.800 -0.587 0.000 2.474 471 G HA2 0.433 5.285 3.960 1.487 0.000 0.233 471 G HA3 0.433 5.285 3.960 1.487 0.000 0.233 471 G C 0.635 175.308 174.900 -0.378 0.000 1.278 471 G CA 1.051 45.498 45.100 -1.089 0.000 0.861 471 G HN 0.880 nan 8.290 nan 0.000 0.567 472 D N -0.219 120.161 120.400 -0.034 0.000 3.076 472 D HA -0.180 5.352 4.640 1.487 0.000 0.218 472 D C 1.615 178.013 176.300 0.164 0.000 1.156 472 D CA 2.612 56.788 54.000 0.293 0.000 0.921 472 D CB -1.284 39.908 40.800 0.653 0.000 1.113 472 D HN 1.806 nan 8.370 nan 0.000 0.418 473 G N -0.776 107.991 108.800 -0.055 0.000 2.148 473 G HA2 -0.360 4.492 3.960 1.487 0.000 0.254 473 G HA3 -0.360 4.492 3.960 1.487 0.000 0.254 473 G C 0.326 174.782 174.900 -0.739 0.000 0.981 473 G CA 0.169 45.073 45.100 -0.325 0.000 0.670 473 G HN 0.420 nan 8.290 nan 0.000 0.528 474 F N 2.294 122.114 119.950 -0.217 0.000 2.661 474 F HA 0.330 5.744 4.527 1.478 0.000 0.356 474 F C 2.004 177.769 175.800 -0.058 0.000 1.244 474 F CA 0.758 58.705 58.000 -0.088 0.000 1.290 474 F CB 0.160 39.318 39.000 0.263 0.000 1.677 474 F HN 0.038 nan 8.300 nan 0.000 0.649 475 T N 0.066 114.558 114.554 -0.104 0.000 2.821 475 T HA -0.187 5.055 4.350 1.487 0.000 0.267 475 T C 2.356 177.045 174.700 -0.018 0.000 1.046 475 T CA 1.242 63.305 62.100 -0.061 0.000 1.139 475 T CB -0.055 68.745 68.868 -0.113 0.000 0.871 475 T HN 0.550 nan 8.240 nan 0.000 0.454 476 A N 0.989 123.767 122.820 -0.070 0.000 2.024 476 A HA -0.039 5.173 4.320 1.487 0.000 0.220 476 A C 1.824 179.357 177.584 -0.085 0.000 1.164 476 A CA 1.128 53.106 52.037 -0.100 0.000 0.643 476 A CB -1.079 17.828 19.000 -0.155 0.000 0.806 476 A HN 0.450 nan 8.150 nan 0.000 0.451 477 F N 1.069 121.017 119.950 -0.003 0.000 2.192 477 F HA -0.199 5.221 4.527 1.487 0.000 0.301 477 F C 2.835 178.618 175.800 -0.029 0.000 1.079 477 F CA 1.826 59.814 58.000 -0.019 0.000 1.303 477 F CB -0.949 38.031 39.000 -0.035 0.000 1.024 477 F HN 0.402 nan 8.300 nan 0.000 0.494 478 T N -2.877 111.762 114.554 0.142 0.000 3.072 478 T HA -0.107 5.135 4.350 1.487 0.000 0.266 478 T C 1.308 176.032 174.700 0.040 0.000 1.127 478 T CA 1.152 63.291 62.100 0.066 0.000 1.107 478 T CB -0.390 68.493 68.868 0.024 0.000 0.910 478 T HN 0.386 nan 8.240 nan 0.000 0.513 479 E N 0.890 121.108 120.200 0.031 0.000 2.474 479 E HA 0.277 5.519 4.350 1.487 0.000 0.195 479 E C 1.210 177.818 176.600 0.014 0.000 1.039 479 E CA -0.393 56.013 56.400 0.010 0.000 0.881 479 E CB 0.155 29.849 29.700 -0.010 0.000 0.970 479 E HN 0.623 nan 8.360 nan 0.000 0.486 480 G N 1.663 110.487 108.800 0.039 0.000 2.432 480 G HA2 0.041 4.893 3.960 1.487 0.000 0.239 480 G HA3 0.041 4.893 3.960 1.487 0.000 0.239 480 G C -0.182 174.732 174.900 0.024 0.000 1.291 480 G CA -0.194 44.929 45.100 0.039 0.000 0.863 480 G HN -0.016 nan 8.290 nan 0.000 0.560 481 K N 0.774 121.177 120.400 0.006 0.000 2.267 481 K HA 0.589 5.801 4.320 1.487 0.000 0.236 481 K C 0.744 177.345 176.600 0.002 0.000 1.030 481 K CA -0.115 56.172 56.287 -0.001 0.000 0.930 481 K CB 1.366 33.857 32.500 -0.015 0.000 1.182 481 K HN 0.920 nan 8.250 nan 0.000 0.474 482 A N 1.457 124.281 122.820 0.005 0.000 2.511 482 A HA -0.244 4.968 4.320 1.487 0.000 0.297 482 A C -0.477 177.122 177.584 0.025 0.000 1.476 482 A CA 0.932 52.978 52.037 0.015 0.000 0.757 482 A CB -1.573 17.438 19.000 0.017 0.000 1.072 482 A HN 0.595 nan 8.150 nan 0.000 0.413 483 R N -0.212 120.302 120.500 0.024 0.000 2.390 483 R HA 0.491 5.723 4.340 1.487 0.000 0.291 483 R C 0.098 176.413 176.300 0.025 0.000 1.070 483 R CA -0.039 56.078 56.100 0.028 0.000 1.014 483 R CB 0.520 30.836 30.300 0.026 0.000 1.007 483 R HN 0.573 nan 8.270 nan 0.000 0.466 484 N N 2.207 120.923 118.700 0.026 0.000 2.397 484 N HA 0.327 5.959 4.740 1.487 0.000 0.291 484 N C -1.730 173.791 175.510 0.018 0.000 1.065 484 N CA -0.594 52.467 53.050 0.018 0.000 0.884 484 N CB 1.382 39.878 38.487 0.015 0.000 1.551 484 N HN 0.584 nan 8.380 nan 0.000 0.487 485 I N 2.018 122.599 120.570 0.018 0.000 2.474 485 I HA 0.503 5.565 4.170 1.487 0.000 0.294 485 I C -0.739 175.391 176.117 0.022 0.000 1.005 485 I CA -0.360 60.956 61.300 0.027 0.000 1.113 485 I CB 1.624 39.645 38.000 0.035 0.000 1.289 485 I HN 0.449 nan 8.210 nan 0.000 0.436 486 T N 6.513 121.087 114.554 0.032 0.000 2.762 486 T HA 0.365 5.607 4.350 1.487 0.000 0.303 486 T C 0.346 175.073 174.700 0.044 0.000 0.977 486 T CA -0.423 61.683 62.100 0.010 0.000 0.961 486 T CB 0.651 69.499 68.868 -0.034 0.000 0.944 486 T HN 0.808 nan 8.240 nan 0.000 0.481 487 G N 1.154 109.968 108.800 0.023 0.000 2.353 487 G HA2 0.395 5.247 3.960 1.487 0.000 0.239 487 G HA3 0.395 5.247 3.960 1.487 0.000 0.239 487 G C 1.169 176.059 174.900 -0.017 0.000 1.295 487 G CA 0.056 45.177 45.100 0.035 0.000 0.884 487 G HN 1.222 nan 8.290 nan 0.000 0.537 488 G N 0.590 109.369 108.800 -0.034 0.000 2.189 488 G HA2 -0.309 4.543 3.960 1.487 0.000 0.267 488 G HA3 -0.309 4.543 3.960 1.487 0.000 0.267 488 G C 0.258 174.731 174.900 -0.712 0.000 0.975 488 G CA 1.009 45.911 45.100 -0.330 0.000 0.644 488 G HN 1.162 nan 8.290 nan 0.000 0.537 489 Y N 1.655 121.653 120.300 -0.502 0.000 2.491 489 Y HA 0.649 6.093 4.550 1.489 0.000 0.334 489 Y C 0.080 175.912 175.900 -0.114 0.000 0.969 489 Y CA -1.564 56.285 58.100 -0.417 0.000 1.241 489 Y CB 0.119 38.439 38.460 -0.234 0.000 1.105 489 Y HN 0.161 nan 8.280 nan 0.000 0.503 490 Y N 2.698 122.937 120.300 -0.103 0.000 2.480 490 Y HA 0.261 5.709 4.550 1.496 0.000 0.323 490 Y C 1.341 177.038 175.900 -0.338 0.000 1.267 490 Y CA -1.424 56.563 58.100 -0.189 0.000 1.336 490 Y CB -0.140 38.157 38.460 -0.271 0.000 1.361 490 Y HN 0.264 nan 8.280 nan 0.000 0.518 491 V N 0.449 120.367 119.914 0.007 0.000 2.324 491 V HA -0.369 4.643 4.120 1.487 0.000 0.250 491 V C 2.032 178.000 176.094 -0.209 0.000 1.060 491 V CA 2.575 64.811 62.300 -0.106 0.000 1.042 491 V CB -1.089 30.715 31.823 -0.032 0.000 0.650 491 V HN 0.955 nan 8.190 nan 0.000 0.450 492 Y N 0.079 120.300 120.300 -0.131 0.000 2.293 492 Y HA -0.177 5.263 4.550 1.483 0.000 0.291 492 Y C 2.449 178.203 175.900 -0.244 0.000 1.137 492 Y CA 1.573 59.572 58.100 -0.168 0.000 1.202 492 Y CB -1.152 37.276 38.460 -0.052 0.000 0.990 492 Y HN 0.362 nan 8.280 nan 0.000 0.537 493 H N 0.682 119.422 119.070 -0.550 0.000 2.353 493 H HA -0.005 5.444 4.556 1.488 0.000 0.300 493 H C 2.422 177.506 175.328 -0.408 0.000 1.090 493 H CA 1.346 57.067 56.048 -0.546 0.000 1.327 493 H CB -0.600 28.523 29.762 -1.066 0.000 1.383 493 H HN 0.553 nan 8.280 nan 0.000 0.508 494 A N 0.877 123.485 122.820 -0.353 0.000 1.933 494 A HA -0.109 5.103 4.320 1.487 0.000 0.218 494 A C 2.850 180.428 177.584 -0.010 0.000 1.175 494 A CA 1.613 53.616 52.037 -0.057 0.000 0.628 494 A CB -0.805 18.181 19.000 -0.024 0.000 0.814 494 A HN 0.207 nan 8.150 nan 0.000 0.444 495 V N -0.619 119.244 119.914 -0.084 0.000 2.323 495 V HA -0.200 4.812 4.120 1.487 0.000 0.244 495 V C 2.575 178.792 176.094 0.204 0.000 1.041 495 V CA 1.806 64.084 62.300 -0.036 0.000 1.025 495 V CB -0.733 31.012 31.823 -0.129 0.000 0.656 495 V HN 0.358 nan 8.190 nan 0.000 0.451 496 V N 0.456 120.510 119.914 0.233 0.000 2.282 496 V HA -0.321 4.691 4.120 1.487 0.000 0.249 496 V C 2.262 178.518 176.094 0.270 0.000 1.057 496 V CA 2.427 64.907 62.300 0.301 0.000 1.032 496 V CB -0.741 31.222 31.823 0.234 0.000 0.645 496 V HN 0.569 nan 8.190 nan 0.000 0.447 497 D N -1.554 118.966 120.400 0.201 0.000 2.218 497 D HA -0.174 5.358 4.640 1.487 0.000 0.204 497 D C 1.823 178.205 176.300 0.137 0.000 0.976 497 D CA 1.172 55.279 54.000 0.180 0.000 0.853 497 D CB -0.279 40.656 40.800 0.225 0.000 0.939 497 D HN 0.658 nan 8.370 nan 0.000 0.481 498 Y N 0.232 120.502 120.300 -0.050 0.000 2.181 498 Y HA -0.240 5.204 4.550 1.489 0.000 0.288 498 Y C 1.769 177.530 175.900 -0.232 0.000 1.146 498 Y CA 1.522 59.499 58.100 -0.206 0.000 1.164 498 Y CB -0.368 37.864 38.460 -0.381 0.000 0.982 498 Y HN -0.153 nan 8.280 nan 0.000 0.515 499 F N 0.436 120.452 119.950 0.110 0.000 2.259 499 F HA -0.038 5.380 4.527 1.484 0.000 0.298 499 F C 2.316 178.105 175.800 -0.018 0.000 1.088 499 F CA 1.183 59.192 58.000 0.014 0.000 1.358 499 F CB -0.514 38.551 39.000 0.108 0.000 1.040 499 F HN -0.105 nan 8.300 nan 0.000 0.505 500 K N 0.173 120.682 120.400 0.182 0.000 2.147 500 K HA -0.058 5.154 4.320 1.487 0.000 0.205 500 K C 2.037 178.656 176.600 0.032 0.000 1.049 500 K CA 1.076 57.424 56.287 0.101 0.000 0.936 500 K CB -0.383 32.179 32.500 0.102 0.000 0.722 500 K HN 0.226 nan 8.250 nan 0.000 0.446 501 A N -0.002 122.807 122.820 -0.019 0.000 2.235 501 A HA 0.111 5.323 4.320 1.487 0.000 0.208 501 A C 1.386 178.918 177.584 -0.087 0.000 1.172 501 A CA 1.290 53.292 52.037 -0.057 0.000 0.786 501 A CB -0.205 18.748 19.000 -0.078 0.000 0.804 501 A HN 0.461 nan 8.150 nan 0.000 0.479 502 G N -1.040 107.709 108.800 -0.085 0.000 2.278 502 G HA2 -0.214 4.638 3.960 1.487 0.000 0.210 502 G HA3 -0.214 4.638 3.960 1.487 0.000 0.210 502 G C 0.120 174.942 174.900 -0.130 0.000 1.000 502 G CA -0.077 44.977 45.100 -0.076 0.000 0.635 502 G HN 0.469 nan 8.290 nan 0.000 0.495 503 N N 1.870 120.373 118.700 -0.327 0.000 2.416 503 N HA 0.430 6.062 4.740 1.487 0.000 0.246 503 N C 0.626 175.981 175.510 -0.259 0.000 1.260 503 N CA 1.412 54.157 53.050 -0.508 0.000 0.897 503 N CB 1.036 38.700 38.487 -1.372 0.000 1.110 503 N HN 0.753 nan 8.380 nan 0.000 0.439 504 T N -2.729 111.795 114.554 -0.049 0.000 2.858 504 T HA 0.564 5.806 4.350 1.487 0.000 0.285 504 T C 0.349 175.252 174.700 0.339 0.000 1.052 504 T CA -0.830 61.414 62.100 0.240 0.000 1.009 504 T CB 0.661 69.638 68.868 0.182 0.000 1.241 504 T HN 0.258 nan 8.240 nan 0.000 0.542 505 I N 2.719 123.532 120.570 0.405 0.000 2.533 505 I HA 0.276 5.338 4.170 1.487 0.000 0.284 505 I C 1.241 177.475 176.117 0.195 0.000 1.109 505 I CA -0.103 61.387 61.300 0.316 0.000 1.412 505 I CB 0.922 39.095 38.000 0.288 0.000 1.396 505 I HN 0.902 nan 8.210 nan 0.000 0.543 506 T N 0.575 115.226 114.554 0.162 0.000 2.944 506 T HA 0.249 5.491 4.350 1.487 0.000 0.284 506 T C 0.726 175.481 174.700 0.092 0.000 1.010 506 T CA -0.861 61.307 62.100 0.114 0.000 1.025 506 T CB 1.634 70.564 68.868 0.103 0.000 1.079 506 T HN 0.466 nan 8.240 nan 0.000 0.516 507 D N 0.052 120.496 120.400 0.073 0.000 2.178 507 D HA -0.118 5.414 4.640 1.487 0.000 0.201 507 D C 1.750 178.084 176.300 0.058 0.000 0.980 507 D CA 0.929 54.966 54.000 0.062 0.000 0.842 507 D CB -0.019 40.811 40.800 0.051 0.000 0.948 507 D HN 0.753 nan 8.370 nan 0.000 0.472 508 E N 0.933 121.167 120.200 0.057 0.000 2.152 508 E HA -0.148 5.094 4.350 1.487 0.000 0.192 508 E C 1.790 178.421 176.600 0.052 0.000 0.983 508 E CA 0.599 57.029 56.400 0.050 0.000 0.818 508 E CB 0.128 29.855 29.700 0.045 0.000 0.758 508 E HN 0.366 nan 8.360 nan 0.000 0.467 509 Q N 0.101 119.937 119.800 0.061 0.000 2.124 509 Q HA -0.097 5.135 4.340 1.487 0.000 0.202 509 Q C 2.446 178.484 176.000 0.064 0.000 0.977 509 Q CA 1.290 57.128 55.803 0.058 0.000 0.850 509 Q CB -0.003 28.773 28.738 0.063 0.000 0.901 509 Q HN 0.307 nan 8.270 nan 0.000 0.429 510 L N 0.241 121.506 121.223 0.070 0.000 2.109 510 L HA -0.111 5.121 4.340 1.487 0.000 0.207 510 L C 1.346 178.252 176.870 0.059 0.000 1.086 510 L CA 0.741 55.623 54.840 0.069 0.000 0.760 510 L CB -0.076 42.025 42.059 0.070 0.000 0.910 510 L HN 0.292 nan 8.230 nan 0.000 0.437 511 N N -0.835 117.896 118.700 0.053 0.000 2.166 511 N HA 0.098 5.730 4.740 1.487 0.000 0.213 511 N C 0.835 176.370 175.510 0.043 0.000 1.222 511 N CA 0.310 53.387 53.050 0.046 0.000 0.900 511 N CB 0.814 39.327 38.487 0.042 0.000 1.055 511 N HN 0.142 nan 8.380 nan 0.000 0.515 515 V N 2.609 122.563 119.914 0.066 0.000 2.448 515 V HA 0.502 5.514 4.120 1.487 0.000 0.295 515 V C -0.533 175.642 176.094 0.135 0.000 1.025 515 V CA -0.627 61.736 62.300 0.106 0.000 0.859 515 V CB 1.838 33.720 31.823 0.099 0.000 0.988 515 V HN 0.080 nan 8.190 nan 0.000 0.431 516 K N 2.684 123.175 120.400 0.153 0.000 2.525 516 K HA 0.349 5.561 4.320 1.487 0.000 0.254 516 K C -1.766 174.756 176.600 -0.130 0.000 0.934 516 K CA -0.613 55.703 56.287 0.048 0.000 0.802 516 K CB 2.473 34.978 32.500 0.008 0.000 1.295 516 K HN 0.714 nan 8.250 nan 0.000 0.433 517 D N 4.661 124.848 120.400 -0.355 0.000 2.316 517 D HA 0.129 5.661 4.640 1.487 0.000 0.245 517 D C 0.945 177.013 176.300 -0.388 0.000 1.171 517 D CA -0.452 53.054 54.000 -0.823 0.000 0.856 517 D CB 0.600 41.002 40.800 -0.664 0.000 1.090 517 D HN 0.576 nan 8.370 nan 0.000 0.476 518 I N 0.901 121.272 120.570 -0.331 0.000 3.855 518 I HA 0.239 5.301 4.170 1.487 0.000 0.327 518 I C 1.007 177.043 176.117 -0.135 0.000 1.359 518 I CA -0.798 60.401 61.300 -0.168 0.000 1.142 518 I CB -0.210 37.726 38.000 -0.106 0.000 1.041 518 I HN 0.088 nan 8.210 nan 0.000 0.403 519 K N 0.000 120.300 120.400 -0.166 0.000 2.780 519 K HA 0.000 5.212 4.320 1.487 0.000 0.191 519 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 519 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 519 K HN 0.000 nan 8.250 nan 0.000 0.543