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 2a8x_1_B DATA FIRST_RESID 2 DATA SEQUENCE THYDVVVLGA GPGGYVAAIR AAQLGLSTAI VEPKYWGGVc LNVGcIPSKA DATA SEQUENCE LLRNAELVHI FTKDAKAFGI SGEVTFDYGI AYDRSRKVAE GRVAGVHFLX DATA SEQUENCE KKNKITEIHG YGTFADANTL LVDLNDGGTE SVTFDNAIIA TGSSTRLVPG DATA SEQUENCE TSLSANVVTY EEQILSRELP KSIIIAGAGA IGXEFGYVLK NYGVDVTIVE DATA SEQUENCE FLPRALPNED ADVSKEIEKQ FKKLGVTILT ATKVESIADG GSQVTVTVTK DATA SEQUENCE DGVAQELKAE KVLQAIGFAP NVEGYGLDKA GVALTDRKAI GVDDYXRTNV DATA SEQUENCE GHIYAIGDVN GLLQLAHVAE AQGVVAAETI AGAETLTLGD HRXLPRATFC DATA SEQUENCE QPNVASFGLT EQQARNEGYD VVVAKFPFTA NAKAHGVGDP SGFVKLVADA DATA SEQUENCE KHGELLGGHL VGHDVAELLP ELTLAQRWDL TASELARNVH THPTXSEALQ DATA SEQUENCE ECFHGLVGHX INF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 2 T CB 0.000 68.881 68.868 0.021 0.000 0.612 3 H N 0.332 119.215 119.070 -0.311 0.000 2.690 3 H HA 0.792 5.361 4.556 0.023 0.000 0.368 3 H C -1.886 173.157 175.328 -0.474 0.000 1.150 3 H CA -0.591 55.330 56.048 -0.212 0.000 1.174 3 H CB 1.448 31.141 29.762 -0.115 0.000 1.684 3 H HN 0.739 nan 8.280 nan 0.000 0.538 4 Y N 1.453 121.414 120.300 -0.565 0.000 2.571 4 Y HA 0.154 4.718 4.550 0.023 0.000 0.341 4 Y C 0.558 176.251 175.900 -0.346 0.000 1.076 4 Y CA -0.907 57.020 58.100 -0.289 0.000 1.029 4 Y CB 1.651 40.055 38.460 -0.094 0.000 1.308 4 Y HN 0.631 nan 8.280 nan 0.000 0.461 5 D N 0.533 120.959 120.400 0.044 0.000 2.117 5 D HA -0.021 4.633 4.640 0.023 0.000 0.197 5 D C -0.179 176.179 176.300 0.097 0.000 0.987 5 D CA 1.629 55.670 54.000 0.068 0.000 0.829 5 D CB 0.286 41.136 40.800 0.084 0.000 0.961 5 D HN 0.126 nan 8.370 nan 0.000 0.460 6 V N 0.129 120.098 119.914 0.091 0.000 2.888 6 V HA 0.410 4.544 4.120 0.023 0.000 0.309 6 V C -0.535 175.550 176.094 -0.015 0.000 1.114 6 V CA -0.851 61.477 62.300 0.047 0.000 0.940 6 V CB 3.061 34.883 31.823 -0.002 0.000 1.021 6 V HN -0.295 nan 8.190 nan 0.000 0.426 7 V N 4.123 123.981 119.914 -0.094 0.000 2.577 7 V HA 0.548 4.682 4.120 0.023 0.000 0.303 7 V C -0.496 175.463 176.094 -0.224 0.000 1.042 7 V CA -0.704 61.485 62.300 -0.185 0.000 0.872 7 V CB 2.111 33.824 31.823 -0.184 0.000 0.998 7 V HN 0.691 nan 8.190 nan 0.000 0.423 8 V N 6.818 126.618 119.914 -0.190 0.000 2.483 8 V HA 0.651 4.785 4.120 0.023 0.000 0.295 8 V C -0.752 175.218 176.094 -0.207 0.000 1.035 8 V CA -0.583 61.616 62.300 -0.169 0.000 0.896 8 V CB 1.617 33.363 31.823 -0.128 0.000 0.986 8 V HN 0.748 nan 8.190 nan 0.000 0.447 9 L N 7.602 128.703 121.223 -0.203 0.000 2.287 9 L HA 0.901 5.254 4.340 0.023 0.000 0.280 9 L C 0.231 176.941 176.870 -0.266 0.000 1.055 9 L CA 1.138 55.814 54.840 -0.273 0.000 0.863 9 L CB 0.259 42.148 42.059 -0.283 0.000 1.245 9 L HN 1.230 nan 8.230 nan 0.000 0.432 10 G N 3.477 112.098 108.800 -0.299 0.000 2.841 10 G HA2 0.296 4.269 3.960 0.023 0.000 0.684 10 G HA3 0.296 4.269 3.960 0.023 0.000 0.684 10 G C -0.427 174.310 174.900 -0.271 0.000 1.273 10 G CA -0.428 44.498 45.100 -0.289 0.000 0.811 10 G HN 0.987 nan 8.290 nan 0.000 0.631 11 A N 1.207 123.815 122.820 -0.353 0.000 2.827 11 A HA 0.775 5.109 4.320 0.023 0.000 0.300 11 A C 1.307 178.870 177.584 -0.036 0.000 1.237 11 A CA 1.079 52.957 52.037 -0.265 0.000 0.964 11 A CB -0.220 18.348 19.000 -0.720 0.000 1.143 11 A HN 2.094 nan 8.150 nan 0.000 0.554 12 G N -0.188 108.591 108.800 -0.035 0.000 2.563 12 G HA2 0.428 4.402 3.960 0.023 0.000 0.283 12 G HA3 0.428 4.402 3.960 0.023 0.000 0.283 12 G C -1.309 173.620 174.900 0.048 0.000 1.309 12 G CA -1.195 43.923 45.100 0.030 0.000 1.022 12 G HN 0.090 nan 8.290 nan 0.000 0.501 13 P HA -0.146 nan 4.420 nan 0.000 0.216 13 P C 1.930 178.999 177.300 -0.385 0.000 1.154 13 P CA 2.052 65.027 63.100 -0.209 0.000 0.865 13 P CB 0.071 31.711 31.700 -0.101 0.000 0.789 14 G N -1.048 107.623 108.800 -0.214 0.000 2.396 14 G HA2 -0.111 3.863 3.960 0.023 0.000 0.214 14 G HA3 -0.111 3.863 3.960 0.023 0.000 0.214 14 G C 1.751 176.536 174.900 -0.192 0.000 1.166 14 G CA 0.793 45.778 45.100 -0.192 0.000 0.793 14 G HN 0.355 nan 8.290 nan 0.000 0.533 15 G N 0.624 109.334 108.800 -0.149 0.000 2.414 15 G HA2 -0.198 3.776 3.960 0.023 0.000 0.215 15 G HA3 -0.198 3.776 3.960 0.023 0.000 0.215 15 G C 1.726 176.584 174.900 -0.070 0.000 1.188 15 G CA 1.287 46.321 45.100 -0.110 0.000 0.783 15 G HN 0.600 nan 8.290 nan 0.000 0.537 16 Y N 0.569 120.833 120.300 -0.060 0.000 2.421 16 Y HA 0.164 4.728 4.550 0.023 0.000 0.292 16 Y C 2.251 178.139 175.900 -0.021 0.000 1.136 16 Y CA 0.766 58.853 58.100 -0.022 0.000 1.255 16 Y CB -0.575 37.894 38.460 0.015 0.000 0.991 16 Y HN 0.026 nan 8.280 nan 0.000 0.552 17 V N 0.987 120.599 119.914 -0.505 0.000 2.446 17 V HA -0.120 4.013 4.120 0.023 0.000 0.244 17 V C 2.813 178.817 176.094 -0.150 0.000 1.039 17 V CA 1.494 63.587 62.300 -0.344 0.000 1.045 17 V CB -1.135 30.429 31.823 -0.432 0.000 0.681 17 V HN 0.584 nan 8.190 nan 0.000 0.459 18 A N 0.147 122.878 122.820 -0.148 0.000 1.940 18 A HA -0.150 4.184 4.320 0.023 0.000 0.219 18 A C 2.396 179.936 177.584 -0.074 0.000 1.176 18 A CA 2.115 54.090 52.037 -0.105 0.000 0.631 18 A CB -0.710 18.225 19.000 -0.109 0.000 0.814 18 A HN 0.561 nan 8.150 nan 0.000 0.446 19 A N -0.023 122.767 122.820 -0.050 0.000 1.902 19 A HA -0.088 4.245 4.320 0.023 0.000 0.217 19 A C 2.124 179.704 177.584 -0.006 0.000 1.181 19 A CA 1.525 53.547 52.037 -0.023 0.000 0.623 19 A CB -0.590 18.418 19.000 0.013 0.000 0.818 19 A HN 0.501 nan 8.150 nan 0.000 0.443 20 I N -1.233 119.347 120.570 0.016 0.000 2.179 20 I HA -0.252 3.932 4.170 0.023 0.000 0.242 20 I C 2.700 178.815 176.117 -0.004 0.000 1.088 20 I CA 1.755 63.067 61.300 0.021 0.000 1.357 20 I CB -0.241 37.791 38.000 0.054 0.000 1.051 20 I HN 0.267 nan 8.210 nan 0.000 0.409 21 R N 1.339 121.827 120.500 -0.020 0.000 2.096 21 R HA -0.125 4.228 4.340 0.023 0.000 0.235 21 R C 2.202 178.487 176.300 -0.024 0.000 1.127 21 R CA 1.709 57.795 56.100 -0.024 0.000 0.968 21 R CB -0.546 29.731 30.300 -0.038 0.000 0.861 21 R HN 0.380 nan 8.270 nan 0.000 0.440 22 A N -0.014 122.786 122.820 -0.033 0.000 1.898 22 A HA -0.024 4.310 4.320 0.023 0.000 0.216 22 A C 2.333 179.910 177.584 -0.012 0.000 1.181 22 A CA 1.641 53.660 52.037 -0.030 0.000 0.620 22 A CB -0.968 18.008 19.000 -0.041 0.000 0.819 22 A HN 0.460 nan 8.150 nan 0.000 0.442 23 A N -0.538 122.277 122.820 -0.009 0.000 1.930 23 A HA -0.189 4.145 4.320 0.023 0.000 0.217 23 A C 2.059 179.642 177.584 -0.001 0.000 1.175 23 A CA 1.508 53.545 52.037 -0.001 0.000 0.627 23 A CB -0.569 18.428 19.000 -0.005 0.000 0.815 23 A HN 0.653 nan 8.150 nan 0.000 0.443 24 Q N -0.628 119.169 119.800 -0.004 0.000 2.291 24 Q HA 0.023 4.376 4.340 0.023 0.000 0.206 24 Q C 0.925 176.925 176.000 0.001 0.000 0.976 24 Q CA 0.717 56.519 55.803 -0.002 0.000 0.875 24 Q CB -0.210 28.527 28.738 -0.002 0.000 0.927 24 Q HN 0.631 nan 8.270 nan 0.000 0.450 25 L N -0.243 120.980 121.223 0.001 0.000 2.728 25 L HA 0.246 4.599 4.340 0.023 0.000 0.235 25 L C 0.739 177.614 176.870 0.009 0.000 1.197 25 L CA -0.077 54.765 54.840 0.004 0.000 0.992 25 L CB 0.029 42.088 42.059 0.000 0.000 1.263 25 L HN 0.270 nan 8.230 nan 0.000 0.484 26 G N 0.771 109.578 108.800 0.011 0.000 2.221 26 G HA2 -0.279 3.695 3.960 0.023 0.000 0.265 26 G HA3 -0.279 3.695 3.960 0.023 0.000 0.265 26 G C -0.333 174.582 174.900 0.026 0.000 1.041 26 G CA -0.066 45.045 45.100 0.018 0.000 0.807 26 G HN 0.166 nan 8.290 nan 0.000 0.502 27 L N 0.766 122.004 121.223 0.025 0.000 2.307 27 L HA 0.660 5.013 4.340 0.023 0.000 0.284 27 L C 0.963 177.864 176.870 0.051 0.000 1.023 27 L CA -0.388 54.474 54.840 0.036 0.000 0.810 27 L CB 1.876 43.950 42.059 0.024 0.000 1.231 27 L HN 0.182 nan 8.230 nan 0.000 0.423 28 S N 2.076 117.825 115.700 0.080 0.000 2.506 28 S HA 0.281 4.765 4.470 0.023 0.000 0.291 28 S C -0.044 174.646 174.600 0.150 0.000 1.230 28 S CA -0.073 58.209 58.200 0.136 0.000 1.107 28 S CB -0.466 62.830 63.200 0.160 0.000 0.942 28 S HN 0.686 nan 8.310 nan 0.000 0.502 29 T N 4.158 118.762 114.554 0.083 0.000 2.887 29 T HA 0.801 5.165 4.350 0.023 0.000 0.288 29 T C -0.625 173.941 174.700 -0.224 0.000 1.021 29 T CA -0.573 61.504 62.100 -0.039 0.000 1.000 29 T CB 1.779 70.623 68.868 -0.039 0.000 1.034 29 T HN 0.763 nan 8.240 nan 0.000 0.467 30 A N 2.003 124.585 122.820 -0.396 0.000 2.515 30 A HA 0.880 5.214 4.320 0.023 0.000 0.298 30 A C -1.425 175.995 177.584 -0.273 0.000 1.059 30 A CA -0.729 50.998 52.037 -0.517 0.000 0.698 30 A CB 1.235 19.521 19.000 -1.190 0.000 1.289 30 A HN 0.898 nan 8.150 nan 0.000 0.404 31 I N 1.730 122.210 120.570 -0.151 0.000 2.498 31 I HA 0.618 4.802 4.170 0.023 0.000 0.290 31 I C -1.417 174.644 176.117 -0.093 0.000 1.032 31 I CA -0.849 60.393 61.300 -0.097 0.000 1.073 31 I CB 1.938 39.945 38.000 0.012 0.000 1.251 31 I HN 0.373 nan 8.210 nan 0.000 0.426 32 V N 6.297 126.095 119.914 -0.195 0.000 2.347 32 V HA 0.564 4.698 4.120 0.023 0.000 0.280 32 V C -0.513 175.367 176.094 -0.355 0.000 1.021 32 V CA -0.388 61.783 62.300 -0.215 0.000 0.847 32 V CB 1.121 32.812 31.823 -0.221 0.000 0.990 32 V HN 0.725 nan 8.190 nan 0.000 0.444 33 E N 7.857 127.808 120.200 -0.414 0.000 2.304 33 E HA 0.507 4.871 4.350 0.023 0.000 0.277 33 E C -2.478 173.946 176.600 -0.293 0.000 0.898 33 E CA -1.520 54.519 56.400 -0.602 0.000 0.764 33 E CB 3.048 31.878 29.700 -1.450 0.000 1.216 33 E HN 0.303 nan 8.360 nan 0.000 0.419 34 P HA 0.124 nan 4.420 nan 0.000 0.226 34 P C 0.393 177.716 177.300 0.039 0.000 1.160 34 P CA 0.536 63.651 63.100 0.025 0.000 0.837 34 P CB 1.116 32.864 31.700 0.080 0.000 0.860 35 K N -0.862 119.486 120.400 -0.086 0.000 2.506 35 K HA 0.142 4.476 4.320 0.023 0.000 0.237 35 K C 0.161 176.773 176.600 0.021 0.000 1.276 35 K CA -0.065 56.166 56.287 -0.094 0.000 0.753 35 K CB 0.140 32.423 32.500 -0.362 0.000 1.627 35 K HN -0.106 nan 8.250 nan 0.000 0.397 36 Y N 1.229 121.499 120.300 -0.050 0.000 2.613 36 Y HA 0.053 4.616 4.550 0.023 0.000 0.354 36 Y C -0.775 175.025 175.900 -0.167 0.000 1.063 36 Y CA -1.097 56.983 58.100 -0.033 0.000 1.384 36 Y CB 0.032 38.490 38.460 -0.003 0.000 1.199 36 Y HN 0.211 nan 8.280 nan 0.000 0.517 37 W N 3.068 124.457 121.300 0.149 0.000 2.546 37 W HA 0.387 5.061 4.660 0.023 0.000 0.323 37 W C 0.887 177.357 176.519 -0.081 0.000 1.272 37 W CA 0.597 57.917 57.345 -0.042 0.000 1.404 37 W CB 0.736 30.071 29.460 -0.208 0.000 1.411 37 W HN 0.828 nan 8.180 nan 0.000 0.480 38 G N 2.123 110.964 108.800 0.068 0.000 2.192 38 G HA2 0.142 4.116 3.960 0.023 0.000 0.193 38 G HA3 0.142 4.116 3.960 0.023 0.000 0.193 38 G C 0.677 175.624 174.900 0.078 0.000 0.999 38 G CA -0.392 44.752 45.100 0.074 0.000 0.659 38 G HN 1.407 nan 8.290 nan 0.000 0.503 39 G N -1.254 107.578 108.800 0.054 0.000 2.575 39 G HA2 -0.082 3.892 3.960 0.023 0.000 0.267 39 G HA3 -0.082 3.892 3.960 0.023 0.000 0.267 39 G C 1.127 176.023 174.900 -0.005 0.000 1.264 39 G CA 1.064 46.195 45.100 0.052 0.000 0.935 39 G HN 1.247 nan 8.290 nan 0.000 0.568 40 V N 0.042 119.955 119.914 -0.001 0.000 2.379 40 V HA -0.167 3.967 4.120 0.023 0.000 0.245 40 V C 3.103 179.116 176.094 -0.134 0.000 1.044 40 V CA 2.531 64.792 62.300 -0.065 0.000 1.036 40 V CB -0.943 30.875 31.823 -0.009 0.000 0.664 40 V HN 1.089 nan 8.190 nan 0.000 0.453 41 c N 0.222 118.757 118.600 -0.108 0.000 2.336 41 c HA -0.236 4.347 4.570 0.023 0.000 0.275 41 c C 2.633 176.667 174.090 -0.093 0.000 1.175 41 c CA 1.723 57.991 56.329 -0.103 0.000 1.771 41 c CB -1.074 41.398 42.510 -0.063 0.000 2.030 41 c HN 0.539 nan 8.230 nan 0.000 0.442 42 L N 0.580 121.764 121.223 -0.066 0.000 2.072 42 L HA -0.079 4.274 4.340 0.023 0.000 0.205 42 L C 2.519 179.325 176.870 -0.106 0.000 1.079 42 L CA 1.699 56.500 54.840 -0.065 0.000 0.752 42 L CB -1.100 40.942 42.059 -0.027 0.000 0.906 42 L HN 0.549 nan 8.230 nan 0.000 0.436 43 N N 0.184 118.775 118.700 -0.183 0.000 2.173 43 N HA -0.077 4.676 4.740 0.023 0.000 0.184 43 N C 1.213 176.577 175.510 -0.243 0.000 1.025 43 N CA 1.836 54.720 53.050 -0.277 0.000 0.852 43 N CB 0.474 38.585 38.487 -0.626 0.000 0.998 43 N HN 0.319 nan 8.380 nan 0.000 0.427 44 V N -3.914 115.865 119.914 -0.226 0.000 3.265 44 V HA 0.611 4.744 4.120 0.023 0.000 0.346 44 V C 0.527 176.670 176.094 0.083 0.000 1.447 44 V CA -0.121 62.173 62.300 -0.011 0.000 1.179 44 V CB 0.585 32.457 31.823 0.082 0.000 1.103 44 V HN 0.160 nan 8.190 nan 0.000 0.530 45 G N -0.282 108.486 108.800 -0.053 0.000 3.190 45 G HA2 0.186 4.160 3.960 0.023 0.000 0.191 45 G HA3 0.186 4.160 3.960 0.023 0.000 0.191 45 G C 0.994 175.821 174.900 -0.121 0.000 1.523 45 G CA 0.749 45.781 45.100 -0.113 0.000 0.842 45 G HN 0.242 nan 8.290 nan 0.000 0.782 46 c N 1.352 119.865 118.600 -0.144 0.000 2.299 46 c HA -0.152 4.431 4.570 0.023 0.000 0.274 46 c C 2.781 176.766 174.090 -0.174 0.000 1.152 46 c CA 1.039 57.271 56.329 -0.161 0.000 1.787 46 c CB -1.414 41.013 42.510 -0.139 0.000 1.958 46 c HN 0.453 nan 8.230 nan 0.000 0.424 47 I N 2.804 123.290 120.570 -0.141 0.000 2.053 47 I HA -0.178 4.005 4.170 0.023 0.000 0.236 47 I C 0.211 176.252 176.117 -0.126 0.000 1.038 47 I CA 2.210 63.432 61.300 -0.131 0.000 1.304 47 I CB -3.160 34.781 38.000 -0.098 0.000 1.023 47 I HN 0.297 nan 8.210 nan 0.000 0.395 48 P HA -0.153 nan 4.420 nan 0.000 0.215 48 P C 1.963 179.207 177.300 -0.094 0.000 1.153 48 P CA 2.625 65.669 63.100 -0.094 0.000 0.853 48 P CB -0.189 31.473 31.700 -0.063 0.000 0.788 49 S N 0.422 116.059 115.700 -0.106 0.000 2.359 49 S HA -0.179 4.305 4.470 0.023 0.000 0.224 49 S C 2.060 176.578 174.600 -0.137 0.000 1.035 49 S CA 1.399 59.511 58.200 -0.148 0.000 1.018 49 S CB -1.147 61.925 63.200 -0.213 0.000 0.876 49 S HN -0.025 nan 8.310 nan 0.000 0.448 50 K N 2.106 122.399 120.400 -0.178 0.000 2.160 50 K HA 0.145 4.478 4.320 0.023 0.000 0.206 50 K C 2.264 178.796 176.600 -0.113 0.000 1.047 50 K CA 1.248 57.419 56.287 -0.195 0.000 0.930 50 K CB -0.962 31.349 32.500 -0.315 0.000 0.720 50 K HN 0.557 nan 8.250 nan 0.000 0.450 51 A N 0.271 123.031 122.820 -0.101 0.000 1.873 51 A HA -0.112 4.221 4.320 0.023 0.000 0.215 51 A C 1.776 179.340 177.584 -0.033 0.000 1.186 51 A CA 1.112 53.105 52.037 -0.072 0.000 0.616 51 A CB -0.448 18.497 19.000 -0.092 0.000 0.823 51 A HN 0.110 nan 8.150 nan 0.000 0.442 52 L N -0.231 120.974 121.223 -0.030 0.000 2.083 52 L HA -0.115 4.239 4.340 0.023 0.000 0.209 52 L C 2.511 179.456 176.870 0.125 0.000 1.083 52 L CA 1.316 56.175 54.840 0.033 0.000 0.752 52 L CB -1.696 40.395 42.059 0.053 0.000 0.899 52 L HN 0.357 nan 8.230 nan 0.000 0.433 53 L N -0.678 120.597 121.223 0.087 0.000 2.042 53 L HA -0.263 4.090 4.340 0.023 0.000 0.210 53 L C 2.822 179.799 176.870 0.178 0.000 1.076 53 L CA 1.205 56.139 54.840 0.156 0.000 0.749 53 L CB -0.404 41.690 42.059 0.058 0.000 0.893 53 L HN 0.243 nan 8.230 nan 0.000 0.432 54 R N 0.554 121.109 120.500 0.092 0.000 2.075 54 R HA -0.150 4.204 4.340 0.023 0.000 0.232 54 R C 1.844 178.213 176.300 0.115 0.000 1.126 54 R CA 1.861 58.011 56.100 0.083 0.000 0.963 54 R CB -0.551 29.768 30.300 0.031 0.000 0.858 54 R HN 0.305 nan 8.270 nan 0.000 0.435 55 N N 0.050 118.825 118.700 0.125 0.000 2.084 55 N HA -0.091 4.663 4.740 0.023 0.000 0.190 55 N C 1.522 177.126 175.510 0.157 0.000 1.030 55 N CA 1.903 55.047 53.050 0.157 0.000 0.849 55 N CB -0.360 38.250 38.487 0.206 0.000 1.012 55 N HN 0.382 nan 8.380 nan 0.000 0.423 56 A N 0.758 123.732 122.820 0.257 0.000 1.940 56 A HA -0.236 4.098 4.320 0.023 0.000 0.219 56 A C 2.079 179.687 177.584 0.041 0.000 1.176 56 A CA 1.729 53.844 52.037 0.130 0.000 0.631 56 A CB -0.667 18.468 19.000 0.224 0.000 0.814 56 A HN 0.478 nan 8.150 nan 0.000 0.446 57 E N -0.659 119.679 120.200 0.230 0.000 2.077 57 E HA -0.202 4.162 4.350 0.023 0.000 0.193 57 E C 1.770 178.465 176.600 0.158 0.000 0.989 57 E CA 1.263 57.812 56.400 0.248 0.000 0.800 57 E CB -0.170 29.660 29.700 0.217 0.000 0.746 57 E HN 0.392 nan 8.360 nan 0.000 0.452 58 L N 0.409 121.697 121.223 0.107 0.000 2.083 58 L HA -0.154 4.200 4.340 0.023 0.000 0.209 58 L C 2.443 179.316 176.870 0.005 0.000 1.083 58 L CA 1.000 55.935 54.840 0.158 0.000 0.752 58 L CB -0.697 41.426 42.059 0.107 0.000 0.899 58 L HN 0.100 nan 8.230 nan 0.000 0.433 59 V N -0.988 118.657 119.914 -0.450 0.000 2.392 59 V HA -0.337 3.797 4.120 0.023 0.000 0.249 59 V C 2.569 178.418 176.094 -0.410 0.000 1.059 59 V CA 1.802 63.435 62.300 -1.112 0.000 1.051 59 V CB -0.822 30.204 31.823 -1.327 0.000 0.658 59 V HN 0.542 nan 8.190 nan 0.000 0.455 60 H N 0.219 119.136 119.070 -0.256 0.000 2.270 60 H HA -0.098 4.472 4.556 0.023 0.000 0.299 60 H C 2.300 177.640 175.328 0.021 0.000 1.077 60 H CA 2.363 58.341 56.048 -0.116 0.000 1.294 60 H CB -0.162 29.562 29.762 -0.063 0.000 1.371 60 H HN 0.353 nan 8.280 nan 0.000 0.491 61 I N -0.070 120.689 120.570 0.315 0.000 2.099 61 I HA -0.306 3.877 4.170 0.023 0.000 0.239 61 I C 1.825 178.079 176.117 0.229 0.000 1.066 61 I CA 1.287 62.750 61.300 0.273 0.000 1.324 61 I CB -0.500 37.637 38.000 0.229 0.000 1.037 61 I HN 0.061 nan 8.210 nan 0.000 0.401 62 F N 0.574 120.633 119.950 0.182 0.000 2.772 62 F HA -0.067 4.473 4.527 0.023 0.000 0.301 62 F C 1.747 177.679 175.800 0.219 0.000 1.250 62 F CA 0.693 58.834 58.000 0.235 0.000 1.441 62 F CB -0.684 38.533 39.000 0.362 0.000 1.112 62 F HN 0.050 nan 8.300 nan 0.000 0.563 63 T N -2.054 112.654 114.554 0.256 0.000 3.400 63 T HA -0.001 4.363 4.350 0.023 0.000 0.228 63 T C 1.934 176.680 174.700 0.078 0.000 0.992 63 T CA -0.242 61.947 62.100 0.148 0.000 1.222 63 T CB 0.143 69.034 68.868 0.038 0.000 1.236 63 T HN -0.061 nan 8.240 nan 0.000 0.357 64 K N 1.096 121.528 120.400 0.053 0.000 2.155 64 K HA -0.073 4.260 4.320 0.023 0.000 0.203 64 K C 0.314 176.951 176.600 0.061 0.000 1.052 64 K CA 1.364 57.678 56.287 0.045 0.000 0.948 64 K CB 0.015 32.550 32.500 0.058 0.000 0.728 64 K HN 0.230 nan 8.250 nan 0.000 0.448 65 D N -0.062 120.396 120.400 0.096 0.000 2.402 65 D HA 0.118 4.771 4.640 0.023 0.000 0.216 65 D C 1.220 177.547 176.300 0.045 0.000 1.128 65 D CA 0.174 54.183 54.000 0.015 0.000 0.833 65 D CB 0.804 41.616 40.800 0.020 0.000 0.971 65 D HN 0.190 nan 8.370 nan 0.000 0.503 66 A N 1.599 124.465 122.820 0.078 0.000 1.873 66 A HA -0.248 4.085 4.320 0.023 0.000 0.218 66 A C 2.118 179.732 177.584 0.050 0.000 1.193 66 A CA 1.498 53.579 52.037 0.073 0.000 0.629 66 A CB -0.349 18.707 19.000 0.093 0.000 0.826 66 A HN 0.125 nan 8.150 nan 0.000 0.447 67 K N -0.404 120.006 120.400 0.017 0.000 2.057 67 K HA -0.073 4.261 4.320 0.023 0.000 0.207 67 K C 2.091 178.666 176.600 -0.042 0.000 1.049 67 K CA 1.203 57.488 56.287 -0.002 0.000 0.931 67 K CB -0.338 32.157 32.500 -0.010 0.000 0.714 67 K HN 0.366 nan 8.250 nan 0.000 0.440 68 A N 0.153 122.899 122.820 -0.125 0.000 2.070 68 A HA -0.096 4.238 4.320 0.023 0.000 0.220 68 A C 1.432 178.842 177.584 -0.291 0.000 1.159 68 A CA 1.018 52.901 52.037 -0.256 0.000 0.656 68 A CB -0.467 18.283 19.000 -0.416 0.000 0.800 68 A HN 0.396 nan 8.150 nan 0.000 0.453 69 F N -0.716 119.198 119.950 -0.060 0.000 2.641 69 F HA 0.348 4.888 4.527 0.023 0.000 0.302 69 F C 1.597 177.358 175.800 -0.065 0.000 1.098 69 F CA 0.324 58.277 58.000 -0.078 0.000 1.318 69 F CB 0.365 39.282 39.000 -0.137 0.000 1.035 69 F HN 0.329 nan 8.300 nan 0.000 0.551 70 G N 2.149 111.009 108.800 0.100 0.000 2.273 70 G HA2 -0.315 3.659 3.960 0.023 0.000 0.280 70 G HA3 -0.315 3.659 3.960 0.023 0.000 0.280 70 G C -0.126 174.807 174.900 0.055 0.000 1.047 70 G CA -0.119 45.018 45.100 0.061 0.000 0.869 70 G HN 0.395 nan 8.290 nan 0.000 0.502 71 I N 0.725 121.330 120.570 0.057 0.000 2.354 71 I HA 0.482 4.666 4.170 0.023 0.000 0.292 71 I C 0.397 176.547 176.117 0.055 0.000 0.989 71 I CA -0.451 60.878 61.300 0.048 0.000 1.188 71 I CB 1.816 39.829 38.000 0.022 0.000 1.342 71 I HN 0.110 nan 8.210 nan 0.000 0.457 72 S N 3.249 118.982 115.700 0.054 0.000 2.638 72 S HA 0.940 5.423 4.470 0.023 0.000 0.302 72 S C -0.118 174.514 174.600 0.053 0.000 1.096 72 S CA -0.551 57.678 58.200 0.048 0.000 0.953 72 S CB 2.145 65.366 63.200 0.035 0.000 1.107 72 S HN 1.066 nan 8.310 nan 0.000 0.503 73 G N 1.364 110.190 108.800 0.044 0.000 2.640 73 G HA2 0.013 3.987 3.960 0.023 0.000 0.686 73 G HA3 0.013 3.987 3.960 0.023 0.000 0.686 73 G C -1.518 173.402 174.900 0.034 0.000 1.229 73 G CA -1.022 44.099 45.100 0.035 0.000 0.796 73 G HN 0.491 nan 8.290 nan 0.000 0.654 74 E N -0.304 119.905 120.200 0.015 0.000 2.290 74 E HA 0.448 4.811 4.350 0.023 0.000 0.277 74 E C -0.077 176.508 176.600 -0.025 0.000 1.035 74 E CA -0.254 56.149 56.400 0.005 0.000 0.873 74 E CB 2.110 31.809 29.700 -0.002 0.000 1.029 74 E HN 0.774 nan 8.360 nan 0.000 0.419 75 V N 2.956 122.845 119.914 -0.041 0.000 2.876 75 V HA 0.587 4.721 4.120 0.023 0.000 0.312 75 V C -0.655 175.290 176.094 -0.249 0.000 1.085 75 V CA -0.365 61.836 62.300 -0.164 0.000 0.945 75 V CB 2.426 34.145 31.823 -0.173 0.000 1.017 75 V HN 0.879 nan 8.190 nan 0.000 0.428 76 T N 2.225 116.530 114.554 -0.416 0.000 2.903 76 T HA 0.772 5.135 4.350 0.023 0.000 0.299 76 T C -1.218 173.144 174.700 -0.564 0.000 1.093 76 T CA -0.480 61.428 62.100 -0.319 0.000 1.002 76 T CB 1.671 70.480 68.868 -0.099 0.000 1.127 76 T HN 0.341 nan 8.240 nan 0.000 0.488 77 F N 0.838 120.807 119.950 0.032 0.000 2.507 77 F HA 0.509 5.050 4.527 0.023 0.000 0.325 77 F C -0.009 175.917 175.800 0.209 0.000 1.116 77 F CA -1.049 57.002 58.000 0.085 0.000 0.930 77 F CB 1.775 40.786 39.000 0.019 0.000 1.146 77 F HN 0.574 nan 8.300 nan 0.000 0.447 78 D N 2.104 122.704 120.400 0.332 0.000 2.396 78 D HA 0.048 4.702 4.640 0.023 0.000 0.225 78 D C 0.632 177.102 176.300 0.282 0.000 1.121 78 D CA -0.235 53.925 54.000 0.267 0.000 0.853 78 D CB 0.481 41.361 40.800 0.135 0.000 1.043 78 D HN 0.568 nan 8.370 nan 0.000 0.500 79 Y N 3.596 123.986 120.300 0.149 0.000 2.256 79 Y HA -0.102 4.462 4.550 0.023 0.000 0.288 79 Y C 2.029 177.911 175.900 -0.031 0.000 1.155 79 Y CA 2.138 60.135 58.100 -0.171 0.000 1.203 79 Y CB -0.040 38.187 38.460 -0.388 0.000 0.980 79 Y HN 0.516 nan 8.280 nan 0.000 0.530 80 G N 0.815 109.658 108.800 0.073 0.000 2.476 80 G HA2 -0.285 3.689 3.960 0.023 0.000 0.218 80 G HA3 -0.285 3.689 3.960 0.023 0.000 0.218 80 G C 1.530 176.447 174.900 0.028 0.000 1.164 80 G CA 1.438 46.574 45.100 0.059 0.000 0.768 80 G HN 0.404 nan 8.290 nan 0.000 0.560 81 I N 1.828 122.403 120.570 0.008 0.000 2.315 81 I HA -0.083 4.100 4.170 0.023 0.000 0.248 81 I C 3.234 179.304 176.117 -0.077 0.000 1.117 81 I CA 1.047 62.343 61.300 -0.007 0.000 1.404 81 I CB -1.521 36.490 38.000 0.019 0.000 1.071 81 I HN 0.261 nan 8.210 nan 0.000 0.419 82 A N 0.769 123.491 122.820 -0.163 0.000 1.883 82 A HA -0.291 4.042 4.320 0.023 0.000 0.217 82 A C 2.412 179.793 177.584 -0.339 0.000 1.186 82 A CA 1.788 53.664 52.037 -0.269 0.000 0.624 82 A CB -1.272 17.439 19.000 -0.481 0.000 0.822 82 A HN 0.475 nan 8.150 nan 0.000 0.444 83 Y N 1.380 121.344 120.300 -0.559 0.000 2.097 83 Y HA -0.263 4.300 4.550 0.023 0.000 0.282 83 Y C 1.954 177.754 175.900 -0.167 0.000 1.152 83 Y CA 2.215 60.100 58.100 -0.357 0.000 1.136 83 Y CB -0.323 37.980 38.460 -0.262 0.000 0.975 83 Y HN 0.377 nan 8.280 nan 0.000 0.498 84 D N 0.038 120.333 120.400 -0.176 0.000 2.123 84 D HA -0.210 4.444 4.640 0.023 0.000 0.196 84 D C 2.255 178.428 176.300 -0.211 0.000 0.992 84 D CA 1.564 55.449 54.000 -0.191 0.000 0.833 84 D CB -0.416 40.372 40.800 -0.021 0.000 0.954 84 D HN 0.415 nan 8.370 nan 0.000 0.455 85 R N 0.858 121.258 120.500 -0.168 0.000 2.075 85 R HA -0.125 4.228 4.340 0.023 0.000 0.232 85 R C 2.441 178.642 176.300 -0.165 0.000 1.126 85 R CA 1.663 57.682 56.100 -0.134 0.000 0.963 85 R CB -0.042 30.201 30.300 -0.096 0.000 0.858 85 R HN 0.186 nan 8.270 nan 0.000 0.435 86 S N 0.303 115.874 115.700 -0.215 0.000 2.383 86 S HA -0.125 4.358 4.470 0.023 0.000 0.229 86 S C 1.892 176.358 174.600 -0.223 0.000 1.030 86 S CA 0.719 58.798 58.200 -0.203 0.000 1.002 86 S CB -0.241 62.837 63.200 -0.204 0.000 0.829 86 S HN 0.272 nan 8.310 nan 0.000 0.467 87 R N 1.523 121.827 120.500 -0.327 0.000 2.115 87 R HA 0.204 4.558 4.340 0.023 0.000 0.226 87 R C 2.334 178.539 176.300 -0.159 0.000 1.100 87 R CA 1.210 57.146 56.100 -0.275 0.000 0.980 87 R CB -0.840 29.229 30.300 -0.384 0.000 0.875 87 R HN 0.573 nan 8.270 nan 0.000 0.445 88 K N 0.488 120.800 120.400 -0.146 0.000 2.025 88 K HA -0.049 4.284 4.320 0.023 0.000 0.207 88 K C 1.981 178.532 176.600 -0.082 0.000 1.049 88 K CA 1.054 57.284 56.287 -0.095 0.000 0.933 88 K CB 0.083 32.532 32.500 -0.084 0.000 0.714 88 K HN -0.091 nan 8.250 nan 0.000 0.438 89 V N 1.274 121.132 119.914 -0.092 0.000 2.287 89 V HA -0.283 3.850 4.120 0.023 0.000 0.248 89 V C 2.379 178.429 176.094 -0.074 0.000 1.053 89 V CA 2.081 64.332 62.300 -0.080 0.000 1.027 89 V CB -0.736 31.034 31.823 -0.088 0.000 0.646 89 V HN 0.441 nan 8.190 nan 0.000 0.447 90 A N -0.443 122.326 122.820 -0.084 0.000 1.883 90 A HA -0.303 4.031 4.320 0.023 0.000 0.217 90 A C 2.306 179.863 177.584 -0.045 0.000 1.186 90 A CA 2.108 54.103 52.037 -0.071 0.000 0.624 90 A CB -0.634 18.316 19.000 -0.083 0.000 0.822 90 A HN 0.626 nan 8.150 nan 0.000 0.444 91 E N -0.583 119.592 120.200 -0.040 0.000 2.097 91 E HA -0.179 4.184 4.350 0.023 0.000 0.196 91 E C 2.045 178.638 176.600 -0.011 0.000 1.000 91 E CA 1.280 57.672 56.400 -0.013 0.000 0.804 91 E CB -0.444 29.243 29.700 -0.021 0.000 0.740 91 E HN 0.531 nan 8.360 nan 0.000 0.454 92 G N 0.424 109.205 108.800 -0.032 0.000 2.402 92 G HA2 -0.250 3.724 3.960 0.023 0.000 0.216 92 G HA3 -0.250 3.724 3.960 0.023 0.000 0.216 92 G C 1.682 176.561 174.900 -0.034 0.000 1.162 92 G CA 0.514 45.592 45.100 -0.036 0.000 0.777 92 G HN 0.099 nan 8.290 nan 0.000 0.539 93 R N 0.098 120.575 120.500 -0.038 0.000 2.096 93 R HA 0.043 4.396 4.340 0.023 0.000 0.235 93 R C 2.746 179.018 176.300 -0.046 0.000 1.127 93 R CA 0.594 56.669 56.100 -0.042 0.000 0.968 93 R CB -1.068 29.206 30.300 -0.043 0.000 0.861 93 R HN 0.313 nan 8.270 nan 0.000 0.440 94 V N 0.511 120.413 119.914 -0.020 0.000 2.358 94 V HA -0.208 3.926 4.120 0.023 0.000 0.246 94 V C 2.293 178.404 176.094 0.029 0.000 1.047 94 V CA 1.832 64.132 62.300 0.000 0.000 1.035 94 V CB -0.892 30.979 31.823 0.079 0.000 0.658 94 V HN 0.370 nan 8.190 nan 0.000 0.452 95 A N 0.637 123.496 122.820 0.065 0.000 1.940 95 A HA -0.149 4.184 4.320 0.023 0.000 0.219 95 A C 2.418 180.048 177.584 0.077 0.000 1.176 95 A CA 2.025 54.122 52.037 0.100 0.000 0.631 95 A CB -1.226 17.794 19.000 0.032 0.000 0.814 95 A HN 0.545 nan 8.150 nan 0.000 0.446 96 G N -0.481 108.326 108.800 0.011 0.000 2.442 96 G HA2 -0.134 3.840 3.960 0.023 0.000 0.219 96 G HA3 -0.134 3.840 3.960 0.023 0.000 0.219 96 G C 1.502 176.410 174.900 0.013 0.000 1.141 96 G CA 1.301 46.420 45.100 0.031 0.000 0.763 96 G HN 0.348 nan 8.290 nan 0.000 0.554 97 V N 0.790 120.598 119.914 -0.176 0.000 2.255 97 V HA -0.230 3.904 4.120 0.023 0.000 0.247 97 V C 2.554 178.513 176.094 -0.225 0.000 1.051 97 V CA 1.987 64.058 62.300 -0.381 0.000 1.018 97 V CB -0.798 30.699 31.823 -0.545 0.000 0.641 97 V HN 0.447 nan 8.190 nan 0.000 0.445 98 H N -1.194 117.816 119.070 -0.101 0.000 2.422 98 H HA -0.183 4.387 4.556 0.023 0.000 0.298 98 H C 2.154 177.449 175.328 -0.055 0.000 1.098 98 H CA 2.108 58.066 56.048 -0.150 0.000 1.315 98 H CB -0.375 29.280 29.762 -0.179 0.000 1.382 98 H HN 0.528 nan 8.280 nan 0.000 0.523 99 F N 1.348 121.298 119.950 0.000 0.000 2.084 99 F HA -0.067 4.474 4.527 0.023 0.000 0.296 99 F C 0.993 176.781 175.800 -0.021 0.000 1.111 99 F CA 0.332 58.322 58.000 -0.016 0.000 1.224 99 F CB -0.514 38.472 39.000 -0.022 0.000 0.991 99 F HN -0.121 nan 8.300 nan 0.000 0.471 103 K N 0.719 120.902 120.400 -0.360 0.000 2.147 103 K HA 0.062 4.396 4.320 0.023 0.000 0.205 103 K C 0.452 176.941 176.600 -0.184 0.000 1.049 103 K CA 1.716 57.791 56.287 -0.353 0.000 0.936 103 K CB 0.008 32.137 32.500 -0.618 0.000 0.722 103 K HN 0.158 nan 8.250 nan 0.000 0.446 104 N N 1.037 119.651 118.700 -0.144 0.000 2.268 104 N HA 0.006 4.760 4.740 0.023 0.000 0.204 104 N C -0.754 174.729 175.510 -0.045 0.000 1.124 104 N CA 0.184 53.190 53.050 -0.074 0.000 0.838 104 N CB 0.867 39.324 38.487 -0.050 0.000 0.994 104 N HN 0.057 nan 8.380 nan 0.000 0.489 105 K N 0.471 120.841 120.400 -0.050 0.000 3.035 105 K HA -0.176 4.157 4.320 0.023 0.000 0.262 105 K C -0.250 176.348 176.600 -0.003 0.000 1.024 105 K CA 0.581 56.856 56.287 -0.020 0.000 0.748 105 K CB -2.084 30.414 32.500 -0.002 0.000 1.247 105 K HN 0.410 nan 8.250 nan 0.000 0.482 106 I N 1.406 121.965 120.570 -0.018 0.000 2.342 106 I HA 0.047 4.231 4.170 0.023 0.000 0.291 106 I C 0.846 176.952 176.117 -0.019 0.000 1.010 106 I CA -0.355 60.935 61.300 -0.017 0.000 1.308 106 I CB 1.232 39.226 38.000 -0.010 0.000 1.400 106 I HN -0.073 nan 8.210 nan 0.000 0.488 107 T N 5.947 120.472 114.554 -0.048 0.000 2.814 107 T HA 0.160 4.524 4.350 0.023 0.000 0.297 107 T C -0.019 174.655 174.700 -0.043 0.000 0.956 107 T CA -0.402 61.673 62.100 -0.042 0.000 1.123 107 T CB 0.246 69.075 68.868 -0.065 0.000 0.902 107 T HN 0.479 nan 8.240 nan 0.000 0.528 108 E N 2.504 122.720 120.200 0.026 0.000 2.216 108 E HA 0.431 4.795 4.350 0.023 0.000 0.279 108 E C -0.443 176.232 176.600 0.124 0.000 0.997 108 E CA -0.455 55.997 56.400 0.087 0.000 0.817 108 E CB 1.262 30.949 29.700 -0.021 0.000 1.096 108 E HN 0.528 nan 8.360 nan 0.000 0.393 109 I N 3.488 124.133 120.570 0.124 0.000 2.448 109 I HA 0.138 4.322 4.170 0.023 0.000 0.281 109 I C -0.408 175.787 176.117 0.131 0.000 1.027 109 I CA -0.566 60.812 61.300 0.129 0.000 1.111 109 I CB 0.939 38.969 38.000 0.049 0.000 1.236 109 I HN 0.424 nan 8.210 nan 0.000 0.452 110 H N 5.925 125.130 119.070 0.224 0.000 2.969 110 H HA 0.513 5.082 4.556 0.023 0.000 0.269 110 H C 0.397 175.814 175.328 0.149 0.000 1.223 110 H CA 0.011 56.212 56.048 0.255 0.000 1.400 110 H CB 0.823 30.728 29.762 0.238 0.000 1.500 110 H HN 0.883 nan 8.280 nan 0.000 0.486 111 G N 1.912 110.806 108.800 0.156 0.000 2.340 111 G HA2 0.091 4.064 3.960 0.023 0.000 0.299 111 G HA3 0.091 4.064 3.960 0.023 0.000 0.299 111 G C -2.295 172.661 174.900 0.094 0.000 1.291 111 G CA -0.852 44.325 45.100 0.128 0.000 0.841 111 G HN 0.343 nan 8.290 nan 0.000 0.500 112 Y N 0.731 121.014 120.300 -0.028 0.000 2.320 112 Y HA 0.617 5.180 4.550 0.023 0.000 0.334 112 Y C 0.628 176.489 175.900 -0.065 0.000 1.055 112 Y CA 0.165 58.227 58.100 -0.064 0.000 1.143 112 Y CB 1.712 40.149 38.460 -0.039 0.000 1.193 112 Y HN 0.734 nan 8.280 nan 0.000 0.477 113 G N 2.758 111.225 108.800 -0.556 0.000 2.388 113 G HA2 0.565 4.539 3.960 0.023 0.000 0.330 113 G HA3 0.565 4.539 3.960 0.023 0.000 0.330 113 G C -1.333 173.315 174.900 -0.420 0.000 1.142 113 G CA -0.610 44.242 45.100 -0.413 0.000 0.908 113 G HN 0.582 nan 8.290 nan 0.000 0.473 114 T N 1.352 115.784 114.554 -0.204 0.000 2.991 114 T HA 0.306 4.670 4.350 0.023 0.000 0.303 114 T C -0.698 173.975 174.700 -0.044 0.000 1.015 114 T CA -0.313 61.764 62.100 -0.038 0.000 1.007 114 T CB 0.971 69.909 68.868 0.116 0.000 1.034 114 T HN 0.315 nan 8.240 nan 0.000 0.446 115 F N 2.354 122.397 119.950 0.155 0.000 2.519 115 F HA 0.371 4.911 4.527 0.023 0.000 0.375 115 F C 1.439 177.310 175.800 0.118 0.000 1.084 115 F CA -0.409 57.687 58.000 0.161 0.000 1.147 115 F CB 0.602 39.694 39.000 0.152 0.000 1.088 115 F HN 0.802 nan 8.300 nan 0.000 0.555 116 A N 2.081 125.062 122.820 0.268 0.000 1.924 116 A HA 0.053 4.387 4.320 0.023 0.000 0.211 116 A C 0.439 178.120 177.584 0.163 0.000 1.198 116 A CA 0.826 52.967 52.037 0.174 0.000 0.657 116 A CB -0.118 18.956 19.000 0.122 0.000 0.852 116 A HN 0.645 nan 8.150 nan 0.000 0.454 117 D N -3.803 116.711 120.400 0.189 0.000 2.533 117 D HA 0.628 5.282 4.640 0.023 0.000 0.247 117 D C 0.791 177.202 176.300 0.184 0.000 1.056 117 D CA 0.122 54.201 54.000 0.131 0.000 1.054 117 D CB 1.509 42.346 40.800 0.062 0.000 1.400 117 D HN 0.029 nan 8.370 nan 0.000 0.533 118 A N 0.691 123.586 122.820 0.124 0.000 2.121 118 A HA -0.055 4.278 4.320 0.023 0.000 0.218 118 A C 0.852 178.604 177.584 0.281 0.000 1.154 118 A CA 1.274 53.422 52.037 0.184 0.000 0.679 118 A CB -0.505 18.598 19.000 0.170 0.000 0.795 118 A HN 0.581 nan 8.150 nan 0.000 0.458 119 N N -1.572 117.096 118.700 -0.053 0.000 2.240 119 N HA 0.154 4.908 4.740 0.023 0.000 0.240 119 N C -0.957 173.954 175.510 -0.998 0.000 1.277 119 N CA 0.127 52.734 53.050 -0.739 0.000 0.873 119 N CB 1.195 39.404 38.487 -0.463 0.000 1.222 119 N HN 0.141 nan 8.380 nan 0.000 0.507 120 T N 0.469 114.855 114.554 -0.281 0.000 2.863 120 T HA 0.574 4.937 4.350 0.023 0.000 0.285 120 T C -1.273 173.607 174.700 0.301 0.000 1.009 120 T CA -0.476 61.613 62.100 -0.018 0.000 0.989 120 T CB 2.199 71.088 68.868 0.034 0.000 1.004 120 T HN -0.104 nan 8.240 nan 0.000 0.455 121 L N 2.963 124.361 121.223 0.292 0.000 2.406 121 L HA 0.560 4.913 4.340 0.023 0.000 0.272 121 L C -1.382 175.540 176.870 0.087 0.000 0.980 121 L CA -0.592 54.353 54.840 0.174 0.000 0.831 121 L CB 1.203 43.347 42.059 0.142 0.000 1.253 121 L HN 0.607 nan 8.230 nan 0.000 0.406 122 L N 5.796 127.048 121.223 0.048 0.000 2.265 122 L HA 0.552 4.905 4.340 0.023 0.000 0.288 122 L C -0.640 176.245 176.870 0.025 0.000 1.058 122 L CA -0.689 54.183 54.840 0.053 0.000 0.809 122 L CB 1.388 43.489 42.059 0.069 0.000 1.179 122 L HN 0.309 nan 8.230 nan 0.000 0.429 123 V N 2.158 122.096 119.914 0.040 0.000 2.513 123 V HA 0.280 4.414 4.120 0.023 0.000 0.299 123 V C -0.384 175.754 176.094 0.073 0.000 1.035 123 V CA -0.768 61.553 62.300 0.035 0.000 0.889 123 V CB 2.093 33.933 31.823 0.029 0.000 0.988 123 V HN 0.581 nan 8.190 nan 0.000 0.440 124 D N 4.825 125.286 120.400 0.101 0.000 2.467 124 D HA 0.370 5.024 4.640 0.023 0.000 0.220 124 D C 0.118 176.482 176.300 0.107 0.000 1.103 124 D CA -0.108 53.956 54.000 0.108 0.000 0.886 124 D CB 1.249 42.126 40.800 0.128 0.000 1.025 124 D HN 0.370 nan 8.370 nan 0.000 0.514 125 L N 1.889 123.169 121.223 0.095 0.000 2.529 125 L HA -0.025 4.329 4.340 0.023 0.000 0.287 125 L C 1.752 178.682 176.870 0.101 0.000 1.241 125 L CA -0.220 54.684 54.840 0.106 0.000 0.857 125 L CB 0.308 42.423 42.059 0.093 0.000 1.113 125 L HN 0.174 nan 8.230 nan 0.000 0.504 126 N N 1.499 120.273 118.700 0.123 0.000 2.512 126 N HA -0.125 4.628 4.740 0.023 0.000 0.183 126 N C 0.947 176.497 175.510 0.066 0.000 1.073 126 N CA 0.960 54.070 53.050 0.101 0.000 0.911 126 N CB -0.238 38.330 38.487 0.134 0.000 0.964 126 N HN 0.705 nan 8.380 nan 0.000 0.447 127 D N -1.362 119.074 120.400 0.061 0.000 2.340 127 D HA 0.148 4.801 4.640 0.023 0.000 0.220 127 D C 1.310 177.631 176.300 0.035 0.000 1.039 127 D CA 0.553 54.576 54.000 0.038 0.000 0.866 127 D CB -0.075 40.744 40.800 0.031 0.000 0.913 127 D HN 0.168 nan 8.370 nan 0.000 0.523 128 G N -0.827 107.999 108.800 0.042 0.000 2.279 128 G HA2 -0.205 3.768 3.960 0.023 0.000 0.223 128 G HA3 -0.205 3.768 3.960 0.023 0.000 0.223 128 G C 0.855 175.780 174.900 0.041 0.000 1.015 128 G CA 0.052 45.173 45.100 0.036 0.000 0.621 128 G HN 0.780 nan 8.290 nan 0.000 0.506 129 G N -0.722 108.105 108.800 0.045 0.000 2.518 129 G HA2 0.514 4.488 3.960 0.023 0.000 0.284 129 G HA3 0.514 4.488 3.960 0.023 0.000 0.284 129 G C 0.194 175.127 174.900 0.055 0.000 1.362 129 G CA 1.437 46.566 45.100 0.047 0.000 1.065 129 G HN 1.511 nan 8.290 nan 0.000 0.561 130 T N -1.027 113.561 114.554 0.057 0.000 3.767 130 T HA 0.447 4.810 4.350 0.023 0.000 0.360 130 T C -1.153 173.585 174.700 0.063 0.000 1.181 130 T CA -0.471 61.666 62.100 0.062 0.000 1.110 130 T CB 0.993 69.895 68.868 0.057 0.000 1.201 130 T HN 0.909 nan 8.240 nan 0.000 0.474 131 E N 2.899 123.141 120.200 0.071 0.000 2.288 131 E HA 0.774 5.137 4.350 0.023 0.000 0.268 131 E C -1.093 175.557 176.600 0.082 0.000 0.885 131 E CA -0.986 55.460 56.400 0.076 0.000 0.767 131 E CB 2.017 31.770 29.700 0.089 0.000 1.220 131 E HN 0.359 nan 8.360 nan 0.000 0.427 132 S N 1.160 116.910 115.700 0.084 0.000 2.541 132 S HA 0.462 4.946 4.470 0.023 0.000 0.283 132 S C -0.719 173.956 174.600 0.126 0.000 1.196 132 S CA -0.710 57.546 58.200 0.093 0.000 1.062 132 S CB 1.365 64.610 63.200 0.075 0.000 1.009 132 S HN 0.404 nan 8.310 nan 0.000 0.502 133 V N 3.252 123.263 119.914 0.161 0.000 2.482 133 V HA 0.413 4.547 4.120 0.023 0.000 0.295 133 V C 0.246 176.506 176.094 0.276 0.000 1.026 133 V CA -0.943 61.499 62.300 0.237 0.000 0.856 133 V CB 1.576 33.566 31.823 0.278 0.000 1.001 133 V HN 1.006 nan 8.190 nan 0.000 0.424 134 T N 2.064 116.764 114.554 0.244 0.000 2.922 134 T HA 0.869 5.232 4.350 0.023 0.000 0.285 134 T C -0.647 174.208 174.700 0.258 0.000 1.005 134 T CA -0.440 61.776 62.100 0.194 0.000 1.061 134 T CB 1.440 70.480 68.868 0.286 0.000 1.007 134 T HN 0.803 nan 8.240 nan 0.000 0.502 135 F N -1.279 118.798 119.950 0.210 0.000 2.665 135 F HA 0.522 5.063 4.527 0.023 0.000 0.308 135 F C -0.257 175.650 175.800 0.178 0.000 1.112 135 F CA -1.425 56.600 58.000 0.040 0.000 0.972 135 F CB 0.760 39.825 39.000 0.109 0.000 1.295 135 F HN 0.412 nan 8.300 nan 0.000 0.440 136 D N 0.474 121.085 120.400 0.353 0.000 2.289 136 D HA 0.063 4.717 4.640 0.023 0.000 0.207 136 D C -0.320 176.216 176.300 0.393 0.000 0.966 136 D CA 1.011 55.172 54.000 0.268 0.000 0.868 136 D CB 0.258 41.185 40.800 0.212 0.000 0.943 136 D HN 0.465 nan 8.370 nan 0.000 0.514 137 N N -0.387 118.632 118.700 0.532 0.000 2.331 137 N HA 0.527 5.280 4.740 0.023 0.000 0.280 137 N C -1.458 174.206 175.510 0.258 0.000 1.155 137 N CA -0.393 52.947 53.050 0.484 0.000 0.822 137 N CB 2.955 41.617 38.487 0.292 0.000 1.619 137 N HN -0.113 nan 8.380 nan 0.000 0.476 138 A N 1.488 124.388 122.820 0.134 0.000 2.449 138 A HA 0.757 5.090 4.320 0.023 0.000 0.302 138 A C -1.057 176.546 177.584 0.032 0.000 1.048 138 A CA -0.555 51.366 52.037 -0.194 0.000 0.708 138 A CB 1.050 19.713 19.000 -0.562 0.000 1.274 138 A HN 0.571 nan 8.150 nan 0.000 0.410 139 I N 2.899 123.450 120.570 -0.032 0.000 2.411 139 I HA 0.303 4.486 4.170 0.023 0.000 0.284 139 I C -0.783 175.338 176.117 0.008 0.000 1.012 139 I CA -0.212 61.100 61.300 0.021 0.000 1.119 139 I CB 1.410 39.379 38.000 -0.052 0.000 1.261 139 I HN 0.498 nan 8.210 nan 0.000 0.448 140 I N 5.969 126.579 120.570 0.068 0.000 2.337 140 I HA 0.326 4.509 4.170 0.023 0.000 0.291 140 I C 0.668 176.792 176.117 0.012 0.000 1.046 140 I CA 0.123 61.464 61.300 0.068 0.000 1.324 140 I CB 1.105 39.202 38.000 0.162 0.000 1.409 140 I HN 0.685 nan 8.210 nan 0.000 0.494 141 A N 3.876 126.664 122.820 -0.052 0.000 3.253 141 A HA 0.266 4.599 4.320 0.023 0.000 0.290 141 A C 0.908 178.431 177.584 -0.102 0.000 0.950 141 A CA -0.415 51.582 52.037 -0.067 0.000 0.986 141 A CB -0.347 18.601 19.000 -0.087 0.000 1.104 141 A HN 0.742 nan 8.150 nan 0.000 0.481 142 T N -2.598 111.896 114.554 -0.100 0.000 3.148 142 T HA 0.418 4.781 4.350 0.023 0.000 0.253 142 T C 1.357 176.023 174.700 -0.057 0.000 1.134 142 T CA 0.909 62.918 62.100 -0.152 0.000 1.051 142 T CB -0.350 68.351 68.868 -0.278 0.000 0.959 142 T HN 1.993 nan 8.240 nan 0.000 0.525 143 G N 1.608 110.394 108.800 -0.023 0.000 2.575 143 G HA2 -0.087 3.886 3.960 0.023 0.000 0.267 143 G HA3 -0.087 3.886 3.960 0.023 0.000 0.267 143 G C -0.025 174.909 174.900 0.057 0.000 1.264 143 G CA 0.287 45.392 45.100 0.008 0.000 0.935 143 G HN 1.632 nan 8.290 nan 0.000 0.568 144 S N -2.218 113.540 115.700 0.096 0.000 2.705 144 S HA 0.870 5.354 4.470 0.023 0.000 0.280 144 S C -0.581 174.176 174.600 0.263 0.000 1.174 144 S CA 0.550 58.849 58.200 0.166 0.000 0.823 144 S CB 1.933 65.239 63.200 0.176 0.000 1.162 144 S HN 1.836 nan 8.310 nan 0.000 0.487 145 S N 0.818 116.694 115.700 0.295 0.000 2.548 145 S HA 0.645 5.129 4.470 0.023 0.000 0.286 145 S C -0.441 174.293 174.600 0.224 0.000 1.098 145 S CA -0.578 57.807 58.200 0.308 0.000 0.930 145 S CB 1.655 64.959 63.200 0.173 0.000 1.070 145 S HN 1.026 nan 8.310 nan 0.000 0.480 146 T N 1.576 116.183 114.554 0.088 0.000 2.946 146 T HA 0.086 4.449 4.350 0.023 0.000 0.311 146 T C 0.093 174.635 174.700 -0.263 0.000 1.063 146 T CA 0.138 61.941 62.100 -0.494 0.000 1.139 146 T CB 0.044 68.672 68.868 -0.400 0.000 0.994 146 T HN 0.571 nan 8.240 nan 0.000 0.547 147 R N 5.017 125.327 120.500 -0.317 0.000 2.229 147 R HA 0.450 4.804 4.340 0.023 0.000 0.332 147 R C -0.109 176.100 176.300 -0.151 0.000 0.989 147 R CA -0.738 55.266 56.100 -0.160 0.000 0.842 147 R CB 0.382 30.614 30.300 -0.112 0.000 1.119 147 R HN 0.676 nan 8.270 nan 0.000 0.456 148 L N 3.432 124.590 121.223 -0.108 0.000 2.466 148 L HA 0.286 4.640 4.340 0.023 0.000 0.257 148 L C 0.192 177.014 176.870 -0.080 0.000 1.189 148 L CA -1.047 53.737 54.840 -0.092 0.000 0.813 148 L CB 1.010 43.025 42.059 -0.073 0.000 1.118 148 L HN 0.314 nan 8.230 nan 0.000 0.471 149 V N 1.793 121.664 119.914 -0.072 0.000 2.479 149 V HA 0.066 4.200 4.120 0.023 0.000 0.281 149 V C -1.949 174.108 176.094 -0.063 0.000 1.031 149 V CA -1.169 61.089 62.300 -0.070 0.000 1.038 149 V CB 0.269 32.058 31.823 -0.057 0.000 0.981 149 V HN 0.626 nan 8.190 nan 0.000 0.478 150 P HA 0.057 nan 4.420 nan 0.000 0.259 150 P C 1.038 178.311 177.300 -0.045 0.000 1.163 150 P CA 1.816 64.882 63.100 -0.057 0.000 0.760 150 P CB 0.238 31.899 31.700 -0.065 0.000 0.762 151 G N 1.610 110.388 108.800 -0.037 0.000 2.253 151 G HA2 -0.238 3.735 3.960 0.023 0.000 0.251 151 G HA3 -0.238 3.735 3.960 0.023 0.000 0.251 151 G C 0.440 175.323 174.900 -0.028 0.000 0.998 151 G CA 0.400 45.482 45.100 -0.030 0.000 0.621 151 G HN 0.821 nan 8.290 nan 0.000 0.524 152 T N -1.082 113.452 114.554 -0.033 0.000 2.897 152 T HA 0.796 5.160 4.350 0.023 0.000 0.278 152 T C 0.234 174.914 174.700 -0.034 0.000 0.981 152 T CA 0.719 62.800 62.100 -0.032 0.000 0.973 152 T CB 2.043 70.890 68.868 -0.036 0.000 1.092 152 T HN 1.783 nan 8.240 nan 0.000 0.543 153 S N -0.121 115.559 115.700 -0.033 0.000 2.607 153 S HA 0.622 5.106 4.470 0.023 0.000 0.273 153 S C -0.943 173.634 174.600 -0.038 0.000 1.148 153 S CA -1.184 56.996 58.200 -0.034 0.000 0.833 153 S CB 0.725 63.908 63.200 -0.028 0.000 1.130 153 S HN 0.773 nan 8.310 nan 0.000 0.470 154 L N 2.633 123.831 121.223 -0.041 0.000 2.349 154 L HA 0.658 5.012 4.340 0.023 0.000 0.275 154 L C 0.538 177.386 176.870 -0.038 0.000 1.115 154 L CA -0.084 54.729 54.840 -0.045 0.000 0.820 154 L CB 1.273 43.301 42.059 -0.052 0.000 1.135 154 L HN 1.044 nan 8.230 nan 0.000 0.445 155 S N 1.144 116.822 115.700 -0.038 0.000 2.705 155 S HA 0.581 5.065 4.470 0.023 0.000 0.280 155 S C 0.592 175.173 174.600 -0.032 0.000 1.174 155 S CA -0.206 57.975 58.200 -0.031 0.000 0.823 155 S CB 1.350 64.534 63.200 -0.027 0.000 1.162 155 S HN 0.586 nan 8.310 nan 0.000 0.487 156 A N 1.141 123.944 122.820 -0.027 0.000 1.997 156 A HA -0.120 4.214 4.320 0.023 0.000 0.221 156 A C 1.577 179.144 177.584 -0.030 0.000 1.172 156 A CA 1.952 53.973 52.037 -0.026 0.000 0.645 156 A CB -0.997 17.990 19.000 -0.021 0.000 0.813 156 A HN 0.758 nan 8.150 nan 0.000 0.454 157 N N -1.311 117.371 118.700 -0.029 0.000 2.227 157 N HA 0.136 4.890 4.740 0.023 0.000 0.196 157 N C -0.538 174.950 175.510 -0.037 0.000 1.142 157 N CA 0.334 53.365 53.050 -0.031 0.000 0.887 157 N CB 1.052 39.525 38.487 -0.024 0.000 1.022 157 N HN 0.190 nan 8.380 nan 0.000 0.500 158 V N 2.825 122.715 119.914 -0.040 0.000 2.293 158 V HA 0.345 4.478 4.120 0.023 0.000 0.275 158 V C 0.362 176.420 176.094 -0.060 0.000 1.021 158 V CA -0.722 61.550 62.300 -0.047 0.000 0.815 158 V CB 1.093 32.891 31.823 -0.041 0.000 1.025 158 V HN -0.058 nan 8.190 nan 0.000 0.448 159 V N 2.222 122.091 119.914 -0.075 0.000 3.204 159 V HA 0.926 5.060 4.120 0.023 0.000 0.316 159 V C 0.184 176.203 176.094 -0.125 0.000 1.160 159 V CA -0.380 61.862 62.300 -0.096 0.000 1.044 159 V CB 2.117 33.883 31.823 -0.095 0.000 1.136 159 V HN 0.744 nan 8.190 nan 0.000 0.455 160 T N -1.591 112.866 114.554 -0.163 0.000 2.938 160 T HA 0.463 4.827 4.350 0.023 0.000 0.285 160 T C 0.835 175.383 174.700 -0.252 0.000 1.028 160 T CA 0.266 62.246 62.100 -0.200 0.000 1.005 160 T CB 1.095 69.799 68.868 -0.272 0.000 1.157 160 T HN 1.201 nan 8.240 nan 0.000 0.550 161 Y N -0.367 119.905 120.300 -0.047 0.000 2.139 161 Y HA -0.127 4.437 4.550 0.023 0.000 0.282 161 Y C 2.302 178.265 175.900 0.105 0.000 1.179 161 Y CA 1.793 59.868 58.100 -0.040 0.000 1.161 161 Y CB -0.864 37.758 38.460 0.269 0.000 0.970 161 Y HN 0.833 nan 8.280 nan 0.000 0.511 162 E N 0.551 120.224 120.200 -0.878 0.000 2.038 162 E HA -0.264 4.100 4.350 0.023 0.000 0.195 162 E C 1.817 178.378 176.600 -0.065 0.000 1.000 162 E CA 1.909 58.074 56.400 -0.390 0.000 0.803 162 E CB -0.064 29.337 29.700 -0.497 0.000 0.750 162 E HN 0.706 nan 8.360 nan 0.000 0.448 163 E N -0.057 120.079 120.200 -0.107 0.000 2.204 163 E HA -0.193 4.171 4.350 0.023 0.000 0.194 163 E C 1.872 178.482 176.600 0.016 0.000 0.989 163 E CA 0.953 57.337 56.400 -0.027 0.000 0.824 163 E CB -0.026 29.641 29.700 -0.055 0.000 0.756 163 E HN 0.142 nan 8.360 nan 0.000 0.477 164 Q N 0.606 120.405 119.800 -0.002 0.000 2.096 164 Q HA 0.029 4.383 4.340 0.023 0.000 0.197 164 Q C 1.904 178.044 176.000 0.233 0.000 0.964 164 Q CA 1.034 56.863 55.803 0.043 0.000 0.838 164 Q CB -0.159 28.504 28.738 -0.125 0.000 0.906 164 Q HN 0.392 nan 8.270 nan 0.000 0.444 165 I N -0.244 120.533 120.570 0.343 0.000 2.916 165 I HA -0.107 4.076 4.170 0.023 0.000 0.267 165 I C 0.715 177.073 176.117 0.401 0.000 1.263 165 I CA 0.635 62.207 61.300 0.454 0.000 1.471 165 I CB 0.277 38.566 38.000 0.481 0.000 1.089 165 I HN 0.216 nan 8.210 nan 0.000 0.468 166 L N -0.312 121.107 121.223 0.328 0.000 2.667 166 L HA 0.199 4.553 4.340 0.023 0.000 0.232 166 L C 0.470 177.466 176.870 0.211 0.000 1.138 166 L CA -0.183 54.897 54.840 0.400 0.000 0.921 166 L CB 0.030 42.241 42.059 0.254 0.000 1.180 166 L HN -0.001 nan 8.230 nan 0.000 0.487 167 S N 0.149 115.914 115.700 0.109 0.000 2.489 167 S HA 0.214 4.698 4.470 0.023 0.000 0.277 167 S C 1.029 175.448 174.600 -0.301 0.000 1.230 167 S CA -0.457 57.689 58.200 -0.089 0.000 1.053 167 S CB 1.786 64.980 63.200 -0.011 0.000 0.955 167 S HN 0.249 nan 8.310 nan 0.000 0.488 168 R N 1.170 121.307 120.500 -0.606 0.000 2.276 168 R HA 0.107 4.460 4.340 0.023 0.000 0.196 168 R C -0.412 175.825 176.300 -0.105 0.000 0.961 168 R CA 0.759 56.465 56.100 -0.656 0.000 1.024 168 R CB 0.297 30.178 30.300 -0.699 0.000 0.940 168 R HN 0.516 nan 8.270 nan 0.000 0.480 169 E N -0.253 119.895 120.200 -0.087 0.000 2.244 169 E HA 0.392 4.755 4.350 0.023 0.000 0.266 169 E C -1.281 175.267 176.600 -0.087 0.000 0.914 169 E CA -0.519 55.857 56.400 -0.040 0.000 0.794 169 E CB 2.047 31.720 29.700 -0.046 0.000 1.210 169 E HN 0.049 nan 8.360 nan 0.000 0.414 170 L N 2.891 124.040 121.223 -0.124 0.000 2.330 170 L HA 0.631 4.985 4.340 0.023 0.000 0.271 170 L C -1.948 174.866 176.870 -0.094 0.000 1.013 170 L CA -1.920 52.812 54.840 -0.180 0.000 0.816 170 L CB 1.277 43.149 42.059 -0.312 0.000 1.287 170 L HN 0.442 nan 8.230 nan 0.000 0.435 171 P HA 0.154 nan 4.420 nan 0.000 0.278 171 P C -0.185 177.095 177.300 -0.033 0.000 1.258 171 P CA -0.664 62.409 63.100 -0.045 0.000 0.811 171 P CB 1.500 33.177 31.700 -0.038 0.000 1.063 172 K N 0.274 120.662 120.400 -0.019 0.000 2.211 172 K HA -0.008 4.326 4.320 0.023 0.000 0.203 172 K C 0.566 177.162 176.600 -0.007 0.000 1.050 172 K CA 1.073 57.354 56.287 -0.010 0.000 0.945 172 K CB -0.046 32.451 32.500 -0.005 0.000 0.732 172 K HN 0.708 nan 8.250 nan 0.000 0.451 173 S N -1.188 114.507 115.700 -0.008 0.000 2.615 173 S HA 0.646 5.130 4.470 0.023 0.000 0.269 173 S C -0.768 173.831 174.600 -0.000 0.000 1.161 173 S CA -1.050 57.150 58.200 0.000 0.000 0.817 173 S CB 2.073 65.275 63.200 0.004 0.000 1.131 173 S HN 0.140 nan 8.310 nan 0.000 0.467 174 I N 0.140 120.717 120.570 0.011 0.000 2.882 174 I HA 0.536 4.720 4.170 0.023 0.000 0.298 174 I C -2.175 173.957 176.117 0.025 0.000 1.462 174 I CA -1.173 60.134 61.300 0.011 0.000 1.000 174 I CB 1.767 39.773 38.000 0.010 0.000 1.340 174 I HN 0.845 nan 8.210 nan 0.000 0.462 175 I N 6.971 127.553 120.570 0.019 0.000 2.418 175 I HA 0.451 4.635 4.170 0.023 0.000 0.287 175 I C -0.757 175.377 176.117 0.028 0.000 1.008 175 I CA -0.495 60.822 61.300 0.029 0.000 1.104 175 I CB 1.777 39.790 38.000 0.021 0.000 1.264 175 I HN 0.301 nan 8.210 nan 0.000 0.438 176 I N 5.591 126.192 120.570 0.051 0.000 2.354 176 I HA 0.468 4.652 4.170 0.023 0.000 0.292 176 I C 0.335 176.485 176.117 0.055 0.000 0.989 176 I CA -0.584 60.747 61.300 0.052 0.000 1.188 176 I CB 1.833 39.891 38.000 0.095 0.000 1.342 176 I HN 0.581 nan 8.210 nan 0.000 0.457 177 A N 5.373 128.214 122.820 0.035 0.000 2.316 177 A HA 0.742 5.075 4.320 0.023 0.000 0.311 177 A C 0.386 178.000 177.584 0.050 0.000 1.339 177 A CA -0.121 51.938 52.037 0.037 0.000 0.960 177 A CB -0.092 18.914 19.000 0.010 0.000 1.152 177 A HN 1.063 nan 8.150 nan 0.000 0.547 178 G N 0.673 109.515 108.800 0.071 0.000 3.239 178 G HA2 0.445 4.418 3.960 0.023 0.000 0.666 178 G HA3 0.445 4.418 3.960 0.023 0.000 0.666 178 G C -0.141 174.813 174.900 0.091 0.000 1.313 178 G CA -0.262 44.888 45.100 0.083 0.000 1.001 178 G HN 1.885 nan 8.290 nan 0.000 0.573 179 A N 1.458 124.322 122.820 0.073 0.000 3.012 179 A HA 0.766 5.100 4.320 0.023 0.000 0.295 179 A C 1.274 178.880 177.584 0.037 0.000 1.338 179 A CA 0.972 53.033 52.037 0.040 0.000 0.981 179 A CB -0.218 18.786 19.000 0.006 0.000 1.091 179 A HN 1.999 nan 8.150 nan 0.000 0.602 180 G N -1.905 106.944 108.800 0.083 0.000 2.535 180 G HA2 0.476 4.450 3.960 0.023 0.000 0.303 180 G HA3 0.476 4.450 3.960 0.023 0.000 0.303 180 G C 1.170 176.126 174.900 0.094 0.000 1.237 180 G CA 0.057 45.210 45.100 0.089 0.000 0.986 180 G HN 0.616 nan 8.290 nan 0.000 0.494 181 A N -0.276 122.596 122.820 0.087 0.000 1.881 181 A HA -0.175 4.158 4.320 0.023 0.000 0.219 181 A C 2.377 180.051 177.584 0.150 0.000 1.215 181 A CA 2.016 54.107 52.037 0.089 0.000 0.648 181 A CB -0.763 18.286 19.000 0.081 0.000 0.832 181 A HN 0.588 nan 8.150 nan 0.000 0.455 182 I N -0.153 120.536 120.570 0.198 0.000 2.264 182 I HA -0.164 4.019 4.170 0.023 0.000 0.248 182 I C 1.877 178.268 176.117 0.456 0.000 1.111 182 I CA 0.524 62.015 61.300 0.319 0.000 1.382 182 I CB -0.810 37.421 38.000 0.385 0.000 1.060 182 I HN 0.431 nan 8.210 nan 0.000 0.418 186 F N 1.488 121.596 119.950 0.263 0.000 2.171 186 F HA -0.050 4.491 4.527 0.023 0.000 0.300 186 F C 2.272 178.214 175.800 0.236 0.000 1.090 186 F CA 1.637 59.776 58.000 0.232 0.000 1.293 186 F CB -0.240 38.876 39.000 0.193 0.000 1.013 186 F HN 0.224 nan 8.300 nan 0.000 0.486 187 G N -1.252 107.830 108.800 0.470 0.000 2.418 187 G HA2 -0.344 3.630 3.960 0.023 0.000 0.217 187 G HA3 -0.344 3.630 3.960 0.023 0.000 0.217 187 G C 1.518 176.581 174.900 0.271 0.000 1.158 187 G CA 0.874 46.209 45.100 0.392 0.000 0.771 187 G HN 0.392 nan 8.290 nan 0.000 0.545 188 Y N 1.120 121.530 120.300 0.183 0.000 2.114 188 Y HA -0.146 4.417 4.550 0.023 0.000 0.284 188 Y C 2.899 178.837 175.900 0.063 0.000 1.143 188 Y CA 1.797 59.890 58.100 -0.012 0.000 1.135 188 Y CB -0.396 38.106 38.460 0.072 0.000 0.980 188 Y HN 0.042 nan 8.280 nan 0.000 0.499 189 V N -0.162 119.909 119.914 0.262 0.000 2.233 189 V HA -0.328 3.805 4.120 0.023 0.000 0.247 189 V C 2.366 178.587 176.094 0.211 0.000 1.050 189 V CA 1.893 64.342 62.300 0.248 0.000 1.010 189 V CB -1.024 30.966 31.823 0.278 0.000 0.637 189 V HN 0.346 nan 8.190 nan 0.000 0.444 190 L N -0.007 121.316 121.223 0.166 0.000 2.013 190 L HA -0.196 4.157 4.340 0.023 0.000 0.212 190 L C 2.434 179.333 176.870 0.048 0.000 1.073 190 L CA 2.076 56.968 54.840 0.086 0.000 0.753 190 L CB -1.062 41.054 42.059 0.094 0.000 0.890 190 L HN 0.335 nan 8.230 nan 0.000 0.432 191 K N -0.087 120.311 120.400 -0.004 0.000 2.032 191 K HA -0.161 4.173 4.320 0.023 0.000 0.209 191 K C 1.870 178.384 176.600 -0.143 0.000 1.048 191 K CA 1.494 57.734 56.287 -0.079 0.000 0.927 191 K CB -0.437 31.981 32.500 -0.136 0.000 0.712 191 K HN 0.279 nan 8.250 nan 0.000 0.441 192 N N -0.407 118.154 118.700 -0.230 0.000 2.348 192 N HA -0.170 4.583 4.740 0.023 0.000 0.185 192 N C 0.539 175.853 175.510 -0.326 0.000 1.019 192 N CA 1.007 53.847 53.050 -0.349 0.000 0.880 192 N CB -0.083 38.128 38.487 -0.460 0.000 0.965 192 N HN 0.313 nan 8.380 nan 0.000 0.437 193 Y N -0.278 119.951 120.300 -0.118 0.000 2.583 193 Y HA 0.272 4.835 4.550 0.023 0.000 0.294 193 Y C 1.530 177.398 175.900 -0.053 0.000 1.170 193 Y CA 0.016 58.083 58.100 -0.055 0.000 1.265 193 Y CB 0.202 38.651 38.460 -0.019 0.000 1.119 193 Y HN 0.068 nan 8.280 nan 0.000 0.522 194 G N -0.119 108.688 108.800 0.011 0.000 2.143 194 G HA2 -0.256 3.718 3.960 0.023 0.000 0.249 194 G HA3 -0.256 3.718 3.960 0.023 0.000 0.249 194 G C -0.232 174.671 174.900 0.005 0.000 0.981 194 G CA 0.158 45.260 45.100 0.003 0.000 0.665 194 G HN 0.114 nan 8.290 nan 0.000 0.528 195 V N 1.476 121.393 119.914 0.004 0.000 2.465 195 V HA 0.307 4.441 4.120 0.023 0.000 0.279 195 V C 0.379 176.473 176.094 -0.000 0.000 1.045 195 V CA -0.953 61.345 62.300 -0.003 0.000 0.938 195 V CB 1.589 33.404 31.823 -0.013 0.000 0.986 195 V HN 0.278 nan 8.190 nan 0.000 0.467 196 D N 3.632 124.034 120.400 0.003 0.000 2.382 196 D HA 0.185 4.839 4.640 0.023 0.000 0.259 196 D C -0.456 175.858 176.300 0.024 0.000 1.224 196 D CA 0.365 54.371 54.000 0.010 0.000 0.894 196 D CB 1.577 42.383 40.800 0.009 0.000 1.127 196 D HN 0.248 nan 8.370 nan 0.000 0.487 197 V N 3.119 123.055 119.914 0.036 0.000 2.448 197 V HA 0.317 4.451 4.120 0.023 0.000 0.295 197 V C 0.349 176.492 176.094 0.082 0.000 1.025 197 V CA -0.525 61.814 62.300 0.066 0.000 0.859 197 V CB 2.123 34.001 31.823 0.092 0.000 0.988 197 V HN 0.435 nan 8.190 nan 0.000 0.431 198 T N 6.204 120.806 114.554 0.081 0.000 2.812 198 T HA 0.658 5.021 4.350 0.023 0.000 0.282 198 T C -0.437 174.319 174.700 0.094 0.000 0.990 198 T CA -0.178 61.971 62.100 0.082 0.000 0.960 198 T CB 1.074 69.976 68.868 0.057 0.000 0.948 198 T HN 0.393 nan 8.240 nan 0.000 0.438 199 I N 3.064 123.700 120.570 0.109 0.000 2.378 199 I HA 0.479 4.663 4.170 0.023 0.000 0.291 199 I C -0.479 175.686 176.117 0.080 0.000 0.992 199 I CA -1.103 60.260 61.300 0.105 0.000 1.154 199 I CB 1.810 39.889 38.000 0.132 0.000 1.315 199 I HN 0.254 nan 8.210 nan 0.000 0.448 200 V N 5.049 125.006 119.914 0.072 0.000 2.398 200 V HA 0.414 4.548 4.120 0.023 0.000 0.286 200 V C -0.289 175.852 176.094 0.078 0.000 1.026 200 V CA -0.532 61.809 62.300 0.068 0.000 0.868 200 V CB 1.649 33.511 31.823 0.065 0.000 0.982 200 V HN 0.683 nan 8.190 nan 0.000 0.443 201 E N 2.762 123.008 120.200 0.077 0.000 2.224 201 E HA 0.380 4.744 4.350 0.023 0.000 0.265 201 E C -0.053 176.622 176.600 0.125 0.000 0.878 201 E CA -0.672 55.785 56.400 0.095 0.000 0.759 201 E CB 1.436 31.169 29.700 0.056 0.000 1.164 201 E HN 0.399 nan 8.360 nan 0.000 0.414 202 F N 4.597 124.554 119.950 0.011 0.000 2.134 202 F HA 0.130 4.671 4.527 0.023 0.000 0.299 202 F C 0.378 176.183 175.800 0.007 0.000 1.097 202 F CA 0.996 59.002 58.000 0.009 0.000 1.264 202 F CB 0.105 39.109 39.000 0.008 0.000 1.001 202 F HN 0.463 nan 8.300 nan 0.000 0.479 203 L N 1.669 122.891 121.223 -0.001 0.000 2.476 203 L HA 0.108 4.462 4.340 0.023 0.000 0.255 203 L C -1.116 175.689 176.870 -0.109 0.000 1.218 203 L CA -1.507 53.271 54.840 -0.104 0.000 0.819 203 L CB -0.178 41.886 42.059 0.009 0.000 1.119 203 L HN -0.063 nan 8.230 nan 0.000 0.485 204 P HA -0.003 nan 4.420 nan 0.000 0.242 204 P C -0.360 176.914 177.300 -0.043 0.000 1.197 204 P CA 0.822 63.875 63.100 -0.079 0.000 0.765 204 P CB 0.391 32.044 31.700 -0.079 0.000 0.936 205 R N -0.983 119.498 120.500 -0.030 0.000 2.680 205 R HA 0.644 4.998 4.340 0.023 0.000 0.269 205 R C -0.750 175.539 176.300 -0.018 0.000 1.026 205 R CA -0.790 55.297 56.100 -0.021 0.000 0.889 205 R CB 1.479 31.767 30.300 -0.020 0.000 1.241 205 R HN -0.159 nan 8.270 nan 0.000 0.463 206 A N 1.862 124.664 122.820 -0.030 0.000 2.386 206 A HA 0.388 4.722 4.320 0.023 0.000 0.248 206 A C 0.350 177.905 177.584 -0.049 0.000 1.082 206 A CA -0.261 51.744 52.037 -0.053 0.000 0.789 206 A CB -0.029 18.905 19.000 -0.111 0.000 1.025 206 A HN 0.890 nan 8.150 nan 0.000 0.490 207 L N 0.630 121.826 121.223 -0.044 0.000 3.895 207 L HA -0.175 4.179 4.340 0.023 0.000 0.511 207 L C -1.153 175.712 176.870 -0.009 0.000 1.222 207 L CA 0.053 54.878 54.840 -0.025 0.000 0.739 207 L CB -1.151 40.879 42.059 -0.048 0.000 1.425 207 L HN 0.725 nan 8.230 nan 0.000 0.817 208 P HA -0.196 nan 4.420 nan 0.000 0.218 208 P C 1.007 178.313 177.300 0.009 0.000 1.148 208 P CA 1.745 64.849 63.100 0.007 0.000 0.822 208 P CB 0.041 31.754 31.700 0.022 0.000 0.784 209 N N -0.815 117.898 118.700 0.021 0.000 2.364 209 N HA -0.078 4.676 4.740 0.023 0.000 0.183 209 N C 0.809 176.331 175.510 0.020 0.000 1.022 209 N CA 0.290 53.355 53.050 0.026 0.000 0.883 209 N CB -0.072 38.438 38.487 0.039 0.000 0.965 209 N HN 0.240 nan 8.380 nan 0.000 0.438 210 E N 1.100 121.307 120.200 0.013 0.000 2.405 210 E HA 0.007 4.370 4.350 0.023 0.000 0.253 210 E C -0.345 176.224 176.600 -0.053 0.000 1.257 210 E CA -0.096 56.311 56.400 0.011 0.000 0.960 210 E CB 0.265 29.974 29.700 0.015 0.000 1.077 210 E HN 0.112 nan 8.360 nan 0.000 0.512 211 D N -0.282 120.037 120.400 -0.134 0.000 2.382 211 D HA 0.074 4.727 4.640 0.023 0.000 0.245 211 D C 0.735 176.977 176.300 -0.097 0.000 1.120 211 D CA 0.172 54.020 54.000 -0.253 0.000 0.890 211 D CB 1.304 41.754 40.800 -0.583 0.000 1.201 211 D HN 0.349 nan 8.370 nan 0.000 0.433 212 A N 4.502 127.271 122.820 -0.086 0.000 1.958 212 A HA -0.256 4.078 4.320 0.023 0.000 0.221 212 A C 1.688 179.270 177.584 -0.003 0.000 1.178 212 A CA 1.766 53.779 52.037 -0.041 0.000 0.642 212 A CB -0.267 18.704 19.000 -0.048 0.000 0.816 212 A HN 0.700 nan 8.150 nan 0.000 0.453 213 D N -0.437 119.966 120.400 0.006 0.000 2.117 213 D HA -0.091 4.562 4.640 0.023 0.000 0.197 213 D C 2.107 178.564 176.300 0.262 0.000 0.987 213 D CA 1.479 55.522 54.000 0.072 0.000 0.829 213 D CB -0.452 40.332 40.800 -0.026 0.000 0.961 213 D HN 0.260 nan 8.370 nan 0.000 0.460 214 V N 1.071 121.140 119.914 0.258 0.000 2.343 214 V HA -0.221 3.912 4.120 0.023 0.000 0.247 214 V C 2.535 178.680 176.094 0.085 0.000 1.051 214 V CA 1.654 64.062 62.300 0.181 0.000 1.036 214 V CB -0.549 31.321 31.823 0.078 0.000 0.654 214 V HN 0.132 nan 8.190 nan 0.000 0.451 215 S N -0.571 115.156 115.700 0.046 0.000 2.368 215 S HA -0.260 4.224 4.470 0.023 0.000 0.225 215 S C 2.021 176.638 174.600 0.028 0.000 1.030 215 S CA 1.895 60.102 58.200 0.010 0.000 0.999 215 S CB -0.317 62.880 63.200 -0.005 0.000 0.844 215 S HN 0.609 nan 8.310 nan 0.000 0.459 216 K N 1.004 121.436 120.400 0.054 0.000 2.057 216 K HA -0.171 4.162 4.320 0.023 0.000 0.207 216 K C 2.191 178.848 176.600 0.094 0.000 1.049 216 K CA 1.545 57.868 56.287 0.060 0.000 0.931 216 K CB -0.108 32.422 32.500 0.051 0.000 0.714 216 K HN 0.166 nan 8.250 nan 0.000 0.440 217 E N 1.047 121.335 120.200 0.148 0.000 2.028 217 E HA -0.169 4.194 4.350 0.023 0.000 0.191 217 E C 1.769 178.443 176.600 0.123 0.000 0.988 217 E CA 1.087 57.592 56.400 0.174 0.000 0.799 217 E CB -0.309 29.564 29.700 0.288 0.000 0.755 217 E HN 0.314 nan 8.360 nan 0.000 0.447 218 I N 1.129 121.746 120.570 0.078 0.000 2.454 218 I HA -0.184 4.000 4.170 0.023 0.000 0.254 218 I C 1.747 177.917 176.117 0.089 0.000 1.156 218 I CA 1.433 62.773 61.300 0.066 0.000 1.433 218 I CB -0.182 37.794 38.000 -0.040 0.000 1.082 218 I HN 0.191 nan 8.210 nan 0.000 0.432 219 E N -0.188 120.046 120.200 0.058 0.000 2.208 219 E HA -0.221 4.143 4.350 0.023 0.000 0.193 219 E C 2.080 178.769 176.600 0.147 0.000 0.988 219 E CA 0.608 57.055 56.400 0.077 0.000 0.828 219 E CB -0.045 29.680 29.700 0.041 0.000 0.763 219 E HN 0.429 nan 8.360 nan 0.000 0.478 220 K N 0.627 121.109 120.400 0.136 0.000 2.057 220 K HA -0.168 4.166 4.320 0.023 0.000 0.206 220 K C 2.071 178.771 176.600 0.167 0.000 1.050 220 K CA 0.981 57.348 56.287 0.132 0.000 0.935 220 K CB 0.219 32.787 32.500 0.114 0.000 0.715 220 K HN -0.012 nan 8.250 nan 0.000 0.439 221 Q N -0.108 119.818 119.800 0.211 0.000 2.050 221 Q HA -0.151 4.203 4.340 0.023 0.000 0.202 221 Q C 2.082 178.249 176.000 0.278 0.000 0.980 221 Q CA 1.385 57.329 55.803 0.236 0.000 0.840 221 Q CB -0.380 28.518 28.738 0.267 0.000 0.898 221 Q HN 0.295 nan 8.270 nan 0.000 0.424 222 F N 1.450 121.466 119.950 0.110 0.000 2.186 222 F HA -0.123 4.417 4.527 0.023 0.000 0.299 222 F C 2.449 178.302 175.800 0.087 0.000 1.090 222 F CA 1.163 59.233 58.000 0.116 0.000 1.307 222 F CB -0.281 38.786 39.000 0.111 0.000 1.019 222 F HN 0.062 nan 8.300 nan 0.000 0.489 223 K N 0.676 121.221 120.400 0.242 0.000 2.097 223 K HA -0.214 4.119 4.320 0.023 0.000 0.206 223 K C 2.218 178.875 176.600 0.094 0.000 1.049 223 K CA 1.371 57.744 56.287 0.143 0.000 0.933 223 K CB -0.151 32.419 32.500 0.117 0.000 0.717 223 K HN 0.133 nan 8.250 nan 0.000 0.442 224 K N 0.496 120.956 120.400 0.100 0.000 2.217 224 K HA -0.114 4.220 4.320 0.023 0.000 0.202 224 K C 1.949 178.573 176.600 0.041 0.000 1.051 224 K CA 0.658 56.988 56.287 0.071 0.000 0.952 224 K CB 0.046 32.600 32.500 0.090 0.000 0.736 224 K HN 0.131 nan 8.250 nan 0.000 0.453 225 L N -0.366 120.870 121.223 0.022 0.000 2.313 225 L HA 0.128 4.481 4.340 0.023 0.000 0.214 225 L C 1.030 177.849 176.870 -0.084 0.000 1.119 225 L CA 1.852 56.655 54.840 -0.061 0.000 0.809 225 L CB 0.348 42.304 42.059 -0.172 0.000 0.933 225 L HN 0.432 nan 8.230 nan 0.000 0.449 226 G N -1.621 107.163 108.800 -0.028 0.000 2.192 226 G HA2 -0.178 3.796 3.960 0.023 0.000 0.193 226 G HA3 -0.178 3.796 3.960 0.023 0.000 0.193 226 G C 0.071 174.977 174.900 0.010 0.000 0.999 226 G CA -0.012 45.078 45.100 -0.016 0.000 0.659 226 G HN 0.170 nan 8.290 nan 0.000 0.503 227 V N 1.819 121.754 119.914 0.035 0.000 2.530 227 V HA 0.529 4.662 4.120 0.023 0.000 0.282 227 V C 0.777 176.956 176.094 0.143 0.000 1.048 227 V CA 0.345 62.708 62.300 0.105 0.000 0.997 227 V CB 1.514 33.457 31.823 0.201 0.000 0.987 227 V HN 0.259 nan 8.190 nan 0.000 0.477 228 T N 6.970 121.595 114.554 0.118 0.000 2.733 228 T HA 0.561 4.925 4.350 0.023 0.000 0.294 228 T C -0.152 174.616 174.700 0.113 0.000 0.956 228 T CA 0.044 62.204 62.100 0.101 0.000 0.987 228 T CB 0.064 68.973 68.868 0.069 0.000 0.920 228 T HN 0.376 nan 8.240 nan 0.000 0.470 229 I N 4.452 125.088 120.570 0.110 0.000 2.378 229 I HA 0.398 4.581 4.170 0.023 0.000 0.291 229 I C -0.440 175.713 176.117 0.059 0.000 0.992 229 I CA -0.813 60.540 61.300 0.089 0.000 1.154 229 I CB 1.494 39.542 38.000 0.080 0.000 1.315 229 I HN 0.342 nan 8.210 nan 0.000 0.448 230 L N 6.508 127.762 121.223 0.051 0.000 2.294 230 L HA 0.441 4.794 4.340 0.023 0.000 0.283 230 L C 0.424 177.310 176.870 0.027 0.000 1.015 230 L CA -0.501 54.362 54.840 0.037 0.000 0.831 230 L CB 1.380 43.463 42.059 0.039 0.000 1.217 230 L HN 0.634 nan 8.230 nan 0.000 0.420 231 T N -0.427 114.133 114.554 0.010 0.000 2.912 231 T HA 0.616 4.980 4.350 0.023 0.000 0.280 231 T C 0.984 175.662 174.700 -0.037 0.000 0.989 231 T CA -0.049 62.045 62.100 -0.010 0.000 0.995 231 T CB 1.792 70.649 68.868 -0.018 0.000 1.077 231 T HN 0.806 nan 8.240 nan 0.000 0.531 232 A N 0.197 122.964 122.820 -0.088 0.000 2.798 232 A HA -0.116 4.218 4.320 0.023 0.000 0.282 232 A C 0.532 178.052 177.584 -0.107 0.000 1.464 232 A CA 1.105 53.047 52.037 -0.158 0.000 0.844 232 A CB -2.660 16.268 19.000 -0.119 0.000 1.006 232 A HN 1.104 nan 8.150 nan 0.000 0.577 233 T N -0.054 114.479 114.554 -0.034 0.000 2.797 233 T HA 0.534 4.897 4.350 0.023 0.000 0.279 233 T C -0.235 174.556 174.700 0.152 0.000 0.991 233 T CA -0.343 61.781 62.100 0.040 0.000 0.979 233 T CB 1.663 70.558 68.868 0.045 0.000 0.943 233 T HN 0.537 nan 8.240 nan 0.000 0.444 234 K N 2.851 123.370 120.400 0.199 0.000 2.206 234 K HA 0.547 4.880 4.320 0.023 0.000 0.264 234 K C -0.800 175.886 176.600 0.143 0.000 0.967 234 K CA -0.653 55.821 56.287 0.313 0.000 0.844 234 K CB 0.952 33.683 32.500 0.386 0.000 1.099 234 K HN 0.341 nan 8.250 nan 0.000 0.441 235 V N 5.306 125.278 119.914 0.096 0.000 2.455 235 V HA 0.049 4.182 4.120 0.023 0.000 0.273 235 V C 0.891 176.994 176.094 0.015 0.000 1.045 235 V CA -0.163 62.163 62.300 0.042 0.000 0.976 235 V CB 1.114 32.950 31.823 0.022 0.000 0.993 235 V HN 0.887 nan 8.190 nan 0.000 0.475 236 E N 2.897 123.107 120.200 0.016 0.000 2.057 236 E HA 0.078 4.441 4.350 0.023 0.000 0.190 236 E C 0.789 177.386 176.600 -0.007 0.000 0.969 236 E CA 0.939 57.342 56.400 0.005 0.000 0.812 236 E CB 0.355 30.063 29.700 0.013 0.000 0.777 236 E HN 0.773 nan 8.360 nan 0.000 0.455 237 S N -0.323 115.375 115.700 -0.004 0.000 2.607 237 S HA 0.661 5.145 4.470 0.023 0.000 0.273 237 S C -0.711 173.885 174.600 -0.008 0.000 1.148 237 S CA -0.927 57.267 58.200 -0.009 0.000 0.833 237 S CB 1.467 64.663 63.200 -0.007 0.000 1.130 237 S HN 0.076 nan 8.310 nan 0.000 0.470 238 I N 1.321 121.883 120.570 -0.013 0.000 2.476 238 I HA 0.588 4.772 4.170 0.023 0.000 0.281 238 I C -0.315 175.794 176.117 -0.013 0.000 1.040 238 I CA -0.788 60.505 61.300 -0.013 0.000 1.094 238 I CB 1.607 39.595 38.000 -0.019 0.000 1.219 238 I HN 0.897 nan 8.210 nan 0.000 0.450 239 A N 4.218 127.031 122.820 -0.010 0.000 2.256 239 A HA 0.424 4.758 4.320 0.023 0.000 0.317 239 A C -0.625 176.953 177.584 -0.011 0.000 1.318 239 A CA -0.461 51.570 52.037 -0.010 0.000 0.894 239 A CB 0.557 19.552 19.000 -0.007 0.000 1.165 239 A HN 0.647 nan 8.150 nan 0.000 0.525 240 D N 2.946 123.339 120.400 -0.013 0.000 2.365 240 D HA 0.350 5.004 4.640 0.023 0.000 0.237 240 D C 1.201 177.494 176.300 -0.011 0.000 1.190 240 D CA 0.467 54.459 54.000 -0.014 0.000 0.867 240 D CB 0.994 41.784 40.800 -0.017 0.000 1.050 240 D HN 0.438 nan 8.370 nan 0.000 0.491 241 G N 2.117 110.911 108.800 -0.010 0.000 2.985 241 G HA2 0.343 4.316 3.960 0.023 0.000 0.209 241 G HA3 0.343 4.316 3.960 0.023 0.000 0.209 241 G C 1.104 175.999 174.900 -0.008 0.000 1.165 241 G CA 0.344 45.439 45.100 -0.008 0.000 0.776 241 G HN 0.859 nan 8.290 nan 0.000 0.541 242 G N 0.313 109.107 108.800 -0.010 0.000 3.079 242 G HA2 -0.358 3.615 3.960 0.023 0.000 0.214 242 G HA3 -0.358 3.615 3.960 0.023 0.000 0.214 242 G C 1.823 176.717 174.900 -0.010 0.000 1.335 242 G CA 0.996 46.090 45.100 -0.010 0.000 0.822 242 G HN 1.297 nan 8.290 nan 0.000 0.545 243 S N 0.576 116.271 115.700 -0.008 0.000 2.528 243 S HA 0.462 4.945 4.470 0.023 0.000 0.219 243 S C 0.699 175.295 174.600 -0.007 0.000 0.985 243 S CA 1.602 59.797 58.200 -0.007 0.000 0.914 243 S CB 0.192 63.389 63.200 -0.005 0.000 0.776 243 S HN 1.842 nan 8.310 nan 0.000 0.526 244 Q N -1.078 118.718 119.800 -0.008 0.000 2.874 244 Q HA 0.666 5.020 4.340 0.023 0.000 0.303 244 Q C -1.860 174.135 176.000 -0.008 0.000 0.876 244 Q CA -1.044 54.755 55.803 -0.007 0.000 0.765 244 Q CB 1.135 29.870 28.738 -0.004 0.000 1.478 244 Q HN 0.036 nan 8.270 nan 0.000 0.434 245 V N 0.498 120.408 119.914 -0.007 0.000 2.604 245 V HA 0.797 4.931 4.120 0.023 0.000 0.305 245 V C -0.811 175.281 176.094 -0.004 0.000 1.043 245 V CA -0.559 61.736 62.300 -0.008 0.000 0.888 245 V CB 2.061 33.877 31.823 -0.011 0.000 0.995 245 V HN 0.848 nan 8.190 nan 0.000 0.429 246 T N 3.694 118.246 114.554 -0.003 0.000 2.772 246 T HA 0.436 4.799 4.350 0.023 0.000 0.288 246 T C -0.533 174.167 174.700 0.000 0.000 0.994 246 T CA -0.247 61.853 62.100 -0.000 0.000 0.951 246 T CB 1.400 70.268 68.868 -0.000 0.000 0.933 246 T HN 0.564 nan 8.240 nan 0.000 0.447 247 V N 4.934 124.850 119.914 0.004 0.000 2.357 247 V HA 0.484 4.617 4.120 0.023 0.000 0.284 247 V C -0.044 176.056 176.094 0.010 0.000 1.018 247 V CA -0.286 62.017 62.300 0.005 0.000 0.841 247 V CB 1.058 32.885 31.823 0.007 0.000 0.991 247 V HN 0.924 nan 8.190 nan 0.000 0.437 248 T N 7.389 121.948 114.554 0.009 0.000 2.794 248 T HA 0.550 4.914 4.350 0.023 0.000 0.296 248 T C -0.106 174.606 174.700 0.021 0.000 0.949 248 T CA 0.009 62.117 62.100 0.013 0.000 1.101 248 T CB 1.073 69.947 68.868 0.010 0.000 0.905 248 T HN 1.100 nan 8.240 nan 0.000 0.516 249 V N 0.760 120.689 119.914 0.027 0.000 3.074 249 V HA 1.002 5.135 4.120 0.023 0.000 0.314 249 V C -0.293 175.824 176.094 0.039 0.000 1.117 249 V CA -1.077 61.247 62.300 0.039 0.000 1.014 249 V CB 2.097 33.946 31.823 0.042 0.000 1.057 249 V HN 0.952 nan 8.190 nan 0.000 0.438 250 T N -0.374 114.211 114.554 0.053 0.000 2.912 250 T HA 0.717 5.081 4.350 0.023 0.000 0.299 250 T C -0.958 173.768 174.700 0.044 0.000 1.052 250 T CA -0.655 61.472 62.100 0.046 0.000 0.996 250 T CB 1.936 70.834 68.868 0.050 0.000 1.070 250 T HN 1.122 nan 8.240 nan 0.000 0.465 251 K N 1.986 122.401 120.400 0.025 0.000 2.601 251 K HA 0.353 4.687 4.320 0.023 0.000 0.249 251 K C -1.089 175.513 176.600 0.003 0.000 0.966 251 K CA -0.486 55.806 56.287 0.009 0.000 0.827 251 K CB 0.854 33.358 32.500 0.006 0.000 1.178 251 K HN 0.742 nan 8.250 nan 0.000 0.437 252 D N 3.357 123.754 120.400 -0.005 0.000 2.689 252 D HA -0.203 4.450 4.640 0.023 0.000 0.237 252 D C 0.772 177.074 176.300 0.003 0.000 1.148 252 D CA 2.101 56.098 54.000 -0.005 0.000 0.656 252 D CB -1.032 39.763 40.800 -0.010 0.000 1.050 252 D HN 1.090 nan 8.370 nan 0.000 0.426 253 G N -2.612 106.194 108.800 0.010 0.000 2.417 253 G HA2 -0.353 3.620 3.960 0.023 0.000 0.233 253 G HA3 -0.353 3.620 3.960 0.023 0.000 0.233 253 G C 0.441 175.349 174.900 0.012 0.000 1.103 253 G CA 0.142 45.249 45.100 0.011 0.000 0.647 253 G HN 0.711 nan 8.290 nan 0.000 0.512 254 V N 1.893 121.813 119.914 0.011 0.000 2.530 254 V HA 0.655 4.789 4.120 0.023 0.000 0.282 254 V C 0.709 176.812 176.094 0.015 0.000 1.048 254 V CA 0.213 62.520 62.300 0.011 0.000 0.997 254 V CB 1.272 33.100 31.823 0.009 0.000 0.987 254 V HN 1.393 nan 8.190 nan 0.000 0.477 255 A N 5.409 128.239 122.820 0.015 0.000 2.343 255 A HA 0.794 5.128 4.320 0.023 0.000 0.316 255 A C -0.434 177.159 177.584 0.015 0.000 1.104 255 A CA -0.707 51.341 52.037 0.018 0.000 0.768 255 A CB 1.347 20.358 19.000 0.018 0.000 1.213 255 A HN 0.904 nan 8.150 nan 0.000 0.456 256 Q N 1.326 121.137 119.800 0.017 0.000 2.458 256 Q HA 0.668 5.022 4.340 0.023 0.000 0.282 256 Q C -1.294 174.715 176.000 0.015 0.000 1.106 256 Q CA -0.858 54.954 55.803 0.015 0.000 0.814 256 Q CB 1.896 30.643 28.738 0.015 0.000 1.425 256 Q HN 0.626 nan 8.270 nan 0.000 0.437 257 E N 1.767 121.975 120.200 0.013 0.000 2.092 257 E HA 0.361 4.725 4.350 0.023 0.000 0.271 257 E C -0.845 175.762 176.600 0.012 0.000 0.919 257 E CA -0.406 56.001 56.400 0.012 0.000 0.760 257 E CB 1.389 31.095 29.700 0.008 0.000 1.106 257 E HN 0.398 nan 8.360 nan 0.000 0.408 258 L N 3.443 124.674 121.223 0.014 0.000 2.312 258 L HA 0.422 4.775 4.340 0.023 0.000 0.281 258 L C 0.167 177.044 176.870 0.011 0.000 1.070 258 L CA -0.448 54.401 54.840 0.015 0.000 0.805 258 L CB 0.721 42.792 42.059 0.020 0.000 1.174 258 L HN 0.283 nan 8.230 nan 0.000 0.434 259 K N 2.749 123.155 120.400 0.010 0.000 2.378 259 K HA 0.880 5.214 4.320 0.023 0.000 0.252 259 K C -1.069 175.535 176.600 0.006 0.000 0.931 259 K CA -0.641 55.649 56.287 0.006 0.000 0.794 259 K CB 2.690 35.193 32.500 0.005 0.000 1.181 259 K HN 0.686 nan 8.250 nan 0.000 0.425 260 A N 0.957 123.779 122.820 0.003 0.000 2.609 260 A HA 0.233 4.567 4.320 0.023 0.000 0.291 260 A C 0.261 177.843 177.584 -0.004 0.000 1.096 260 A CA -0.640 51.398 52.037 0.001 0.000 0.684 260 A CB 1.501 20.504 19.000 0.005 0.000 1.282 260 A HN 0.924 nan 8.150 nan 0.000 0.412 261 E N 0.090 120.286 120.200 -0.006 0.000 2.338 261 E HA -0.002 4.361 4.350 0.023 0.000 0.197 261 E C 0.389 176.979 176.600 -0.016 0.000 1.007 261 E CA 1.162 57.555 56.400 -0.011 0.000 0.849 261 E CB 0.030 29.723 29.700 -0.012 0.000 0.774 261 E HN 0.431 nan 8.360 nan 0.000 0.506 262 K N -0.632 119.759 120.400 -0.016 0.000 2.575 262 K HA 0.358 4.692 4.320 0.023 0.000 0.279 262 K C -2.194 174.393 176.600 -0.021 0.000 0.969 262 K CA -0.708 55.565 56.287 -0.023 0.000 0.868 262 K CB 2.495 34.976 32.500 -0.030 0.000 1.457 262 K HN -0.062 nan 8.250 nan 0.000 0.426 263 V N 4.334 124.230 119.914 -0.030 0.000 2.668 263 V HA 0.552 4.686 4.120 0.023 0.000 0.304 263 V C -1.797 174.267 176.094 -0.051 0.000 1.071 263 V CA -0.833 61.450 62.300 -0.029 0.000 0.894 263 V CB 1.585 33.395 31.823 -0.021 0.000 1.008 263 V HN 0.689 nan 8.190 nan 0.000 0.425 264 L N 6.618 127.805 121.223 -0.059 0.000 2.275 264 L HA 0.582 4.935 4.340 0.023 0.000 0.288 264 L C 0.021 176.847 176.870 -0.073 0.000 1.046 264 L CA 0.372 55.152 54.840 -0.101 0.000 0.805 264 L CB 1.569 43.527 42.059 -0.169 0.000 1.193 264 L HN 0.737 nan 8.230 nan 0.000 0.426 265 Q N 5.212 124.963 119.800 -0.082 0.000 2.337 265 Q HA 0.551 4.904 4.340 0.023 0.000 0.255 265 Q C -0.305 175.653 176.000 -0.069 0.000 0.997 265 Q CA 0.094 55.854 55.803 -0.072 0.000 0.925 265 Q CB 1.508 30.194 28.738 -0.087 0.000 1.212 265 Q HN 0.840 nan 8.270 nan 0.000 0.436 266 A N 3.484 126.284 122.820 -0.034 0.000 2.897 266 A HA 0.172 4.505 4.320 0.023 0.000 0.230 266 A C 0.819 178.415 177.584 0.020 0.000 0.896 266 A CA -0.303 51.738 52.037 0.006 0.000 1.114 266 A CB -0.297 18.780 19.000 0.128 0.000 1.230 266 A HN 0.864 nan 8.150 nan 0.000 0.481 267 I N -3.366 117.182 120.570 -0.037 0.000 2.546 267 I HA 0.412 4.596 4.170 0.023 0.000 0.255 267 I C 0.839 176.961 176.117 0.009 0.000 1.163 267 I CA 1.030 62.328 61.300 -0.005 0.000 1.457 267 I CB 0.067 38.047 38.000 -0.033 0.000 1.092 267 I HN 0.346 nan 8.210 nan 0.000 0.434 268 G N 0.178 108.935 108.800 -0.072 0.000 2.342 268 G HA2 0.495 4.469 3.960 0.023 0.000 0.297 268 G HA3 0.495 4.469 3.960 0.023 0.000 0.297 268 G C -1.962 172.804 174.900 -0.222 0.000 1.313 268 G CA -0.704 44.405 45.100 0.014 0.000 0.830 268 G HN 0.051 nan 8.290 nan 0.000 0.506 269 F N 0.330 120.309 119.950 0.049 0.000 2.547 269 F HA 0.756 5.297 4.527 0.023 0.000 0.316 269 F C 0.462 176.288 175.800 0.043 0.000 1.121 269 F CA -0.579 57.455 58.000 0.057 0.000 0.911 269 F CB 2.662 41.696 39.000 0.055 0.000 1.179 269 F HN 0.733 nan 8.300 nan 0.000 0.443 270 A N 4.451 127.367 122.820 0.160 0.000 2.303 270 A HA 0.813 5.147 4.320 0.023 0.000 0.320 270 A C -2.786 174.878 177.584 0.133 0.000 1.192 270 A CA -2.003 50.101 52.037 0.113 0.000 0.821 270 A CB 0.646 19.681 19.000 0.058 0.000 1.188 270 A HN 0.425 nan 8.150 nan 0.000 0.492 271 P HA -0.037 nan 4.420 nan 0.000 0.264 271 P C -0.548 176.829 177.300 0.129 0.000 1.179 271 P CA 0.391 63.558 63.100 0.112 0.000 0.763 271 P CB 0.204 31.954 31.700 0.082 0.000 0.806 272 N N 1.222 120.013 118.700 0.151 0.000 2.415 272 N HA 0.144 4.898 4.740 0.023 0.000 0.250 272 N C 0.727 176.420 175.510 0.304 0.000 1.127 272 N CA -0.409 52.762 53.050 0.201 0.000 0.945 272 N CB 0.268 38.858 38.487 0.172 0.000 1.196 272 N HN 0.234 nan 8.380 nan 0.000 0.499 273 V N -0.593 119.462 119.914 0.235 0.000 3.432 273 V HA 0.193 4.327 4.120 0.023 0.000 0.298 273 V C 0.125 176.208 176.094 -0.018 0.000 1.464 273 V CA -0.135 62.257 62.300 0.152 0.000 1.046 273 V CB -0.436 31.422 31.823 0.059 0.000 0.887 273 V HN 0.550 nan 8.190 nan 0.000 0.441 274 E N 0.116 120.370 120.200 0.090 0.000 2.248 274 E HA 0.700 5.064 4.350 0.023 0.000 0.267 274 E C 0.427 177.108 176.600 0.135 0.000 0.877 274 E CA -0.521 55.886 56.400 0.012 0.000 0.759 274 E CB 1.734 31.450 29.700 0.025 0.000 1.182 274 E HN 0.556 nan 8.360 nan 0.000 0.418 275 G N 2.008 110.857 108.800 0.083 0.000 2.205 275 G HA2 -0.259 3.714 3.960 0.023 0.000 0.180 275 G HA3 -0.259 3.714 3.960 0.023 0.000 0.180 275 G C -0.206 174.921 174.900 0.379 0.000 1.004 275 G CA 0.090 45.325 45.100 0.224 0.000 0.670 275 G HN 0.706 nan 8.290 nan 0.000 0.496 276 Y N -1.586 118.823 120.300 0.182 0.000 2.658 276 Y HA 0.510 5.074 4.550 0.023 0.000 0.273 276 Y C 1.226 177.238 175.900 0.187 0.000 0.992 276 Y CA -1.080 57.106 58.100 0.143 0.000 1.105 276 Y CB 0.260 38.705 38.460 -0.024 0.000 1.188 276 Y HN 1.218 nan 8.280 nan 0.000 0.616 277 G N 1.690 110.523 108.800 0.055 0.000 2.341 277 G HA2 -0.327 3.647 3.960 0.023 0.000 0.292 277 G HA3 -0.327 3.647 3.960 0.023 0.000 0.292 277 G C 0.707 175.648 174.900 0.067 0.000 1.021 277 G CA 0.862 46.016 45.100 0.089 0.000 0.905 277 G HN 0.678 nan 8.290 nan 0.000 0.508 278 L N -0.135 120.993 121.223 -0.158 0.000 2.131 278 L HA -0.096 4.258 4.340 0.023 0.000 0.210 278 L C 2.839 179.622 176.870 -0.146 0.000 1.092 278 L CA 1.962 56.684 54.840 -0.196 0.000 0.759 278 L CB -0.254 41.621 42.059 -0.307 0.000 0.903 278 L HN 0.594 nan 8.230 nan 0.000 0.435 279 D N -0.376 119.967 120.400 -0.095 0.000 2.183 279 D HA -0.210 4.444 4.640 0.023 0.000 0.203 279 D C 1.833 178.112 176.300 -0.035 0.000 0.969 279 D CA 1.124 55.086 54.000 -0.063 0.000 0.842 279 D CB -0.227 40.546 40.800 -0.044 0.000 0.957 279 D HN 0.181 nan 8.370 nan 0.000 0.484 280 K N -0.049 120.352 120.400 0.002 0.000 2.288 280 K HA 0.187 4.520 4.320 0.023 0.000 0.201 280 K C 1.967 178.585 176.600 0.030 0.000 1.048 280 K CA 0.830 57.139 56.287 0.036 0.000 0.956 280 K CB 0.102 32.653 32.500 0.086 0.000 0.746 280 K HN 0.201 nan 8.250 nan 0.000 0.461 281 A N -0.087 122.714 122.820 -0.031 0.000 2.132 281 A HA 0.201 4.535 4.320 0.023 0.000 0.213 281 A C 1.546 179.048 177.584 -0.137 0.000 1.154 281 A CA 1.014 52.979 52.037 -0.120 0.000 0.753 281 A CB -0.049 18.647 19.000 -0.506 0.000 0.826 281 A HN 0.372 nan 8.150 nan 0.000 0.469 282 G N -1.651 107.077 108.800 -0.120 0.000 2.213 282 G HA2 -0.212 3.762 3.960 0.023 0.000 0.236 282 G HA3 -0.212 3.762 3.960 0.023 0.000 0.236 282 G C 0.266 175.087 174.900 -0.132 0.000 0.991 282 G CA -0.004 45.035 45.100 -0.102 0.000 0.629 282 G HN 0.825 nan 8.290 nan 0.000 0.517 283 V N 2.077 121.876 119.914 -0.191 0.000 2.509 283 V HA 0.430 4.564 4.120 0.023 0.000 0.297 283 V C 1.149 177.168 176.094 -0.125 0.000 1.014 283 V CA 0.575 62.766 62.300 -0.181 0.000 1.127 283 V CB 0.551 32.234 31.823 -0.232 0.000 0.925 283 V HN 1.133 nan 8.190 nan 0.000 0.480 284 A N 6.518 129.279 122.820 -0.099 0.000 2.279 284 A HA 0.816 5.149 4.320 0.023 0.000 0.303 284 A C -0.276 177.271 177.584 -0.060 0.000 1.108 284 A CA -0.584 51.410 52.037 -0.072 0.000 0.830 284 A CB 0.605 19.569 19.000 -0.060 0.000 1.106 284 A HN 0.767 nan 8.150 nan 0.000 0.493 285 L N -0.197 120.998 121.223 -0.047 0.000 2.347 285 L HA 0.616 4.970 4.340 0.023 0.000 0.268 285 L C 0.941 177.795 176.870 -0.027 0.000 1.019 285 L CA -0.740 54.080 54.840 -0.034 0.000 0.806 285 L CB 1.895 43.937 42.059 -0.029 0.000 1.339 285 L HN 0.929 nan 8.230 nan 0.000 0.463 286 T N -4.401 110.141 114.554 -0.020 0.000 2.937 286 T HA 0.151 4.514 4.350 0.023 0.000 0.283 286 T C 0.585 175.278 174.700 -0.013 0.000 1.012 286 T CA -0.522 61.567 62.100 -0.017 0.000 0.997 286 T CB 1.223 70.081 68.868 -0.017 0.000 1.136 286 T HN 0.704 nan 8.240 nan 0.000 0.551 287 D N 0.020 120.414 120.400 -0.011 0.000 2.311 287 D HA -0.165 4.489 4.640 0.023 0.000 0.212 287 D C 1.221 177.518 176.300 -0.005 0.000 0.972 287 D CA 0.749 54.744 54.000 -0.008 0.000 0.887 287 D CB -0.138 40.658 40.800 -0.007 0.000 0.915 287 D HN 0.597 nan 8.370 nan 0.000 0.497 288 R N 0.227 120.725 120.500 -0.004 0.000 2.466 288 R HA 0.116 4.470 4.340 0.023 0.000 0.279 288 R C 0.099 176.402 176.300 0.005 0.000 0.976 288 R CA -0.402 55.699 56.100 0.001 0.000 1.081 288 R CB 0.302 30.604 30.300 0.003 0.000 1.215 288 R HN -0.086 nan 8.270 nan 0.000 0.546 289 K N -0.718 119.683 120.400 0.002 0.000 3.129 289 K HA -0.186 4.148 4.320 0.023 0.000 0.273 289 K C -0.447 176.161 176.600 0.014 0.000 1.123 289 K CA 1.062 57.352 56.287 0.006 0.000 0.800 289 K CB -1.959 30.548 32.500 0.012 0.000 1.238 289 K HN 0.388 nan 8.250 nan 0.000 0.492 290 A N 0.452 123.276 122.820 0.007 0.000 2.337 290 A HA 0.729 5.063 4.320 0.023 0.000 0.331 290 A C 0.429 178.012 177.584 -0.001 0.000 1.137 290 A CA -0.796 51.247 52.037 0.010 0.000 0.807 290 A CB 0.824 19.826 19.000 0.002 0.000 1.250 290 A HN 0.237 nan 8.150 nan 0.000 0.468 291 I N 2.483 123.056 120.570 0.004 0.000 2.505 291 I HA 0.158 4.342 4.170 0.023 0.000 0.287 291 I C 1.388 177.490 176.117 -0.025 0.000 1.104 291 I CA 0.136 61.430 61.300 -0.010 0.000 1.387 291 I CB 0.175 38.178 38.000 0.005 0.000 1.404 291 I HN 0.774 nan 8.210 nan 0.000 0.528 292 G N 5.542 114.321 108.800 -0.034 0.000 2.484 292 G HA2 0.347 4.321 3.960 0.023 0.000 0.235 292 G HA3 0.347 4.321 3.960 0.023 0.000 0.235 292 G C -0.437 174.438 174.900 -0.041 0.000 1.282 292 G CA -0.085 44.992 45.100 -0.038 0.000 0.857 292 G HN 0.437 nan 8.290 nan 0.000 0.571 293 V N 2.360 122.252 119.914 -0.036 0.000 3.147 293 V HA 0.358 4.491 4.120 0.023 0.000 0.299 293 V C -0.906 175.183 176.094 -0.008 0.000 1.302 293 V CA -0.749 61.535 62.300 -0.026 0.000 1.015 293 V CB 2.416 34.228 31.823 -0.018 0.000 1.086 293 V HN 1.063 nan 8.190 nan 0.000 0.437 294 D N 0.793 121.206 120.400 0.022 0.000 2.539 294 D HA 0.262 4.916 4.640 0.023 0.000 0.276 294 D C 0.411 176.749 176.300 0.063 0.000 1.206 294 D CA -0.425 53.610 54.000 0.058 0.000 1.081 294 D CB 0.565 41.430 40.800 0.109 0.000 1.142 294 D HN 0.371 nan 8.370 nan 0.000 0.595 295 D N -1.755 118.668 120.400 0.038 0.000 2.384 295 D HA -0.025 4.628 4.640 0.023 0.000 0.222 295 D C -0.161 175.959 176.300 -0.299 0.000 0.976 295 D CA 0.921 54.841 54.000 -0.133 0.000 0.915 295 D CB -0.208 40.441 40.800 -0.251 0.000 0.896 295 D HN 0.319 nan 8.370 nan 0.000 0.523 299 T N -0.660 113.732 114.554 -0.271 0.000 2.884 299 T HA 0.176 4.540 4.350 0.023 0.000 0.277 299 T C 1.424 176.023 174.700 -0.168 0.000 0.976 299 T CA -0.264 61.731 62.100 -0.174 0.000 0.956 299 T CB 0.815 69.579 68.868 -0.174 0.000 1.113 299 T HN 0.707 nan 8.240 nan 0.000 0.554 300 N N 0.110 118.735 118.700 -0.125 0.000 2.184 300 N HA -0.123 4.631 4.740 0.023 0.000 0.190 300 N C 0.437 175.874 175.510 -0.120 0.000 1.011 300 N CA 0.902 53.891 53.050 -0.102 0.000 0.867 300 N CB -1.044 37.393 38.487 -0.083 0.000 0.993 300 N HN 0.438 nan 8.380 nan 0.000 0.433 301 V N 1.286 121.097 119.914 -0.170 0.000 2.432 301 V HA 0.310 4.443 4.120 0.023 0.000 0.271 301 V C 1.948 177.895 176.094 -0.245 0.000 1.046 301 V CA -0.210 61.972 62.300 -0.197 0.000 0.945 301 V CB 0.750 32.404 31.823 -0.282 0.000 0.992 301 V HN 0.328 nan 8.190 nan 0.000 0.471 302 G N 3.714 112.437 108.800 -0.128 0.000 2.586 302 G HA2 -0.274 3.699 3.960 0.023 0.000 0.218 302 G HA3 -0.274 3.699 3.960 0.023 0.000 0.218 302 G C 1.071 175.894 174.900 -0.129 0.000 1.216 302 G CA 1.312 46.356 45.100 -0.093 0.000 0.786 302 G HN 0.981 nan 8.290 nan 0.000 0.583 303 H N -0.189 118.873 119.070 -0.013 0.000 2.547 303 H HA 0.340 4.909 4.556 0.023 0.000 0.274 303 H C 0.255 175.682 175.328 0.166 0.000 1.024 303 H CA -0.193 55.937 56.048 0.137 0.000 1.155 303 H CB -0.372 29.516 29.762 0.211 0.000 1.344 303 H HN 0.256 nan 8.280 nan 0.000 0.598 304 I N 1.682 122.044 120.570 -0.347 0.000 2.389 304 I HA 0.234 4.418 4.170 0.023 0.000 0.288 304 I C -1.005 174.947 176.117 -0.275 0.000 0.999 304 I CA -0.989 60.186 61.300 -0.208 0.000 1.129 304 I CB 1.254 39.051 38.000 -0.338 0.000 1.288 304 I HN -0.113 nan 8.210 nan 0.000 0.444 305 Y N 4.120 124.388 120.300 -0.053 0.000 2.528 305 Y HA 0.774 5.338 4.550 0.022 0.000 0.335 305 Y C 0.213 176.098 175.900 -0.024 0.000 1.093 305 Y CA -1.256 56.829 58.100 -0.024 0.000 1.134 305 Y CB 1.894 40.355 38.460 0.001 0.000 1.253 305 Y HN 0.523 nan 8.280 nan 0.000 0.478 306 A N 3.337 126.235 122.820 0.129 0.000 2.357 306 A HA 0.803 5.137 4.320 0.023 0.000 0.295 306 A C -0.852 176.768 177.584 0.060 0.000 1.121 306 A CA -0.565 51.515 52.037 0.071 0.000 0.742 306 A CB 0.208 19.227 19.000 0.032 0.000 1.181 306 A HN 0.755 nan 8.150 nan 0.000 0.454 307 I N -0.350 120.241 120.570 0.036 0.000 3.108 307 I HA 0.976 5.159 4.170 0.023 0.000 0.312 307 I C 0.537 176.644 176.117 -0.017 0.000 1.095 307 I CA -0.376 60.930 61.300 0.010 0.000 1.000 307 I CB 1.993 39.991 38.000 -0.004 0.000 1.229 307 I HN 1.597 nan 8.210 nan 0.000 0.454 308 G N 2.544 111.324 108.800 -0.033 0.000 2.642 308 G HA2 -0.232 3.742 3.960 0.023 0.000 0.231 308 G HA3 -0.232 3.742 3.960 0.023 0.000 0.231 308 G C -0.080 174.794 174.900 -0.043 0.000 1.338 308 G CA 0.461 45.530 45.100 -0.052 0.000 0.883 308 G HN 0.836 nan 8.290 nan 0.000 0.570 309 D N -0.695 119.678 120.400 -0.046 0.000 2.221 309 D HA -0.052 4.602 4.640 0.023 0.000 0.204 309 D C 2.484 178.786 176.300 0.003 0.000 0.982 309 D CA 1.232 55.214 54.000 -0.029 0.000 0.857 309 D CB -0.255 40.526 40.800 -0.031 0.000 0.934 309 D HN 0.536 nan 8.370 nan 0.000 0.475 310 V N 2.087 122.008 119.914 0.013 0.000 2.660 310 V HA -0.226 3.908 4.120 0.023 0.000 0.257 310 V C 1.424 177.534 176.094 0.027 0.000 1.088 310 V CA 2.076 64.400 62.300 0.040 0.000 1.106 310 V CB -0.577 31.279 31.823 0.055 0.000 0.686 310 V HN 0.418 nan 8.190 nan 0.000 0.481 311 N N -1.012 117.687 118.700 -0.001 0.000 2.236 311 N HA 0.145 4.898 4.740 0.023 0.000 0.196 311 N C 1.396 176.882 175.510 -0.040 0.000 1.114 311 N CA 0.649 53.686 53.050 -0.022 0.000 0.859 311 N CB 0.523 38.987 38.487 -0.038 0.000 0.982 311 N HN 0.431 nan 8.380 nan 0.000 0.493 312 G N 1.756 110.541 108.800 -0.026 0.000 2.244 312 G HA2 -0.311 3.663 3.960 0.023 0.000 0.274 312 G HA3 -0.311 3.663 3.960 0.023 0.000 0.274 312 G C 0.757 175.623 174.900 -0.058 0.000 1.002 312 G CA 0.789 45.875 45.100 -0.024 0.000 0.740 312 G HN 0.369 nan 8.290 nan 0.000 0.516 313 L N -1.651 119.502 121.223 -0.116 0.000 2.027 313 L HA 0.264 4.617 4.340 0.023 0.000 0.206 313 L C 1.603 178.405 176.870 -0.113 0.000 1.074 313 L CA 1.162 55.883 54.840 -0.199 0.000 0.745 313 L CB 0.044 41.816 42.059 -0.477 0.000 0.898 313 L HN 0.324 nan 8.230 nan 0.000 0.433 314 L N 0.160 121.341 121.223 -0.069 0.000 2.491 314 L HA 0.170 4.523 4.340 0.023 0.000 0.260 314 L C -0.590 176.243 176.870 -0.061 0.000 1.200 314 L CA -0.354 54.473 54.840 -0.022 0.000 0.882 314 L CB 0.994 43.082 42.059 0.048 0.000 1.058 314 L HN 0.145 nan 8.230 nan 0.000 0.487 315 Q N 3.007 122.772 119.800 -0.059 0.000 2.737 315 Q HA 0.129 4.482 4.340 0.023 0.000 0.224 315 Q C -1.034 174.884 176.000 -0.137 0.000 1.325 315 Q CA 0.383 56.131 55.803 -0.093 0.000 0.868 315 Q CB -0.108 28.585 28.738 -0.075 0.000 1.711 315 Q HN 0.254 nan 8.270 nan 0.000 0.540 316 L N -0.568 120.548 121.223 -0.178 0.000 2.445 316 L HA 0.369 4.723 4.340 0.023 0.000 0.262 316 L C 0.620 177.325 176.870 -0.275 0.000 0.974 316 L CA -0.180 54.518 54.840 -0.237 0.000 0.822 316 L CB 1.431 43.278 42.059 -0.354 0.000 1.339 316 L HN 0.332 nan 8.230 nan 0.000 0.409 317 A N 2.689 125.410 122.820 -0.165 0.000 1.869 317 A HA -0.241 4.092 4.320 0.023 0.000 0.218 317 A C 1.909 179.435 177.584 -0.097 0.000 1.203 317 A CA 2.278 54.256 52.037 -0.099 0.000 0.638 317 A CB -1.062 17.927 19.000 -0.018 0.000 0.831 317 A HN 0.939 nan 8.150 nan 0.000 0.450 318 H N -1.080 117.971 119.070 -0.032 0.000 2.422 318 H HA -0.072 4.497 4.556 0.023 0.000 0.298 318 H C 2.005 177.314 175.328 -0.032 0.000 1.098 318 H CA 1.683 57.712 56.048 -0.031 0.000 1.315 318 H CB -1.295 28.458 29.762 -0.014 0.000 1.382 318 H HN 0.256 nan 8.280 nan 0.000 0.523 319 V N 1.859 121.549 119.914 -0.373 0.000 2.358 319 V HA -0.196 3.937 4.120 0.023 0.000 0.246 319 V C 3.197 179.235 176.094 -0.094 0.000 1.047 319 V CA 1.578 63.767 62.300 -0.185 0.000 1.035 319 V CB -1.091 30.614 31.823 -0.196 0.000 0.658 319 V HN 0.647 nan 8.190 nan 0.000 0.452 320 A N -0.184 122.563 122.820 -0.122 0.000 1.908 320 A HA -0.268 4.066 4.320 0.023 0.000 0.218 320 A C 2.158 179.681 177.584 -0.101 0.000 1.181 320 A CA 2.075 54.054 52.037 -0.097 0.000 0.627 320 A CB -0.465 18.468 19.000 -0.112 0.000 0.818 320 A HN 0.652 nan 8.150 nan 0.000 0.445 321 E N -0.270 119.865 120.200 -0.109 0.000 2.047 321 E HA -0.075 4.288 4.350 0.023 0.000 0.191 321 E C 2.384 178.937 176.600 -0.078 0.000 0.987 321 E CA 0.871 57.196 56.400 -0.125 0.000 0.799 321 E CB -0.346 29.285 29.700 -0.115 0.000 0.752 321 E HN 0.603 nan 8.360 nan 0.000 0.449 322 A N 1.571 124.364 122.820 -0.044 0.000 1.892 322 A HA -0.308 4.026 4.320 0.023 0.000 0.218 322 A C 2.097 179.663 177.584 -0.029 0.000 1.188 322 A CA 1.819 53.838 52.037 -0.030 0.000 0.631 322 A CB -0.607 18.380 19.000 -0.022 0.000 0.822 322 A HN 0.214 nan 8.150 nan 0.000 0.447 323 Q N -0.919 118.871 119.800 -0.017 0.000 2.167 323 Q HA -0.049 4.304 4.340 0.023 0.000 0.202 323 Q C 2.216 178.206 176.000 -0.017 0.000 0.970 323 Q CA 0.951 56.758 55.803 0.007 0.000 0.855 323 Q CB -0.430 28.330 28.738 0.036 0.000 0.911 323 Q HN 0.688 nan 8.270 nan 0.000 0.438 324 G N 0.571 109.340 108.800 -0.052 0.000 2.446 324 G HA2 -0.243 3.731 3.960 0.023 0.000 0.217 324 G HA3 -0.243 3.731 3.960 0.023 0.000 0.217 324 G C 1.520 176.376 174.900 -0.074 0.000 1.168 324 G CA 0.938 45.992 45.100 -0.078 0.000 0.771 324 G HN 0.211 nan 8.290 nan 0.000 0.551 325 V N 0.442 120.319 119.914 -0.061 0.000 2.295 325 V HA -0.168 3.965 4.120 0.023 0.000 0.246 325 V C 3.043 179.118 176.094 -0.031 0.000 1.049 325 V CA 1.500 63.773 62.300 -0.046 0.000 1.024 325 V CB -0.403 31.401 31.823 -0.032 0.000 0.648 325 V HN 0.244 nan 8.190 nan 0.000 0.447 326 V N 0.191 120.095 119.914 -0.016 0.000 2.407 326 V HA -0.259 3.875 4.120 0.023 0.000 0.248 326 V C 2.617 178.719 176.094 0.013 0.000 1.055 326 V CA 1.936 64.245 62.300 0.014 0.000 1.049 326 V CB -1.043 30.789 31.823 0.015 0.000 0.662 326 V HN 0.566 nan 8.190 nan 0.000 0.455 327 A N 0.061 122.856 122.820 -0.042 0.000 1.841 327 A HA -0.079 4.255 4.320 0.023 0.000 0.214 327 A C 2.470 179.870 177.584 -0.307 0.000 1.195 327 A CA 2.023 53.950 52.037 -0.184 0.000 0.611 327 A CB -0.988 17.909 19.000 -0.172 0.000 0.835 327 A HN 0.542 nan 8.150 nan 0.000 0.443 328 A N -0.059 122.643 122.820 -0.195 0.000 1.873 328 A HA -0.239 4.095 4.320 0.023 0.000 0.218 328 A C 1.919 179.438 177.584 -0.109 0.000 1.193 328 A CA 1.900 53.842 52.037 -0.159 0.000 0.629 328 A CB -0.785 18.156 19.000 -0.098 0.000 0.826 328 A HN 0.656 nan 8.150 nan 0.000 0.447 329 E N -0.642 119.524 120.200 -0.057 0.000 2.049 329 E HA -0.206 4.158 4.350 0.023 0.000 0.198 329 E C 2.269 178.871 176.600 0.002 0.000 1.007 329 E CA 1.993 58.386 56.400 -0.012 0.000 0.809 329 E CB -0.598 29.113 29.700 0.017 0.000 0.749 329 E HN 0.860 nan 8.360 nan 0.000 0.450 330 T N 0.075 114.642 114.554 0.022 0.000 2.803 330 T HA -0.153 4.210 4.350 0.023 0.000 0.269 330 T C 2.008 176.720 174.700 0.021 0.000 1.052 330 T CA 1.026 63.166 62.100 0.067 0.000 1.136 330 T CB -0.448 68.535 68.868 0.192 0.000 0.864 330 T HN 0.082 nan 8.240 nan 0.000 0.467 331 I N 1.760 122.277 120.570 -0.089 0.000 2.252 331 I HA -0.044 4.140 4.170 0.023 0.000 0.245 331 I C 3.043 179.162 176.117 0.003 0.000 1.102 331 I CA 1.262 62.526 61.300 -0.060 0.000 1.385 331 I CB -0.499 37.392 38.000 -0.182 0.000 1.064 331 I HN 0.334 nan 8.210 nan 0.000 0.414 332 A N 0.311 123.124 122.820 -0.012 0.000 2.235 332 A HA 0.221 4.555 4.320 0.023 0.000 0.208 332 A C 1.943 179.538 177.584 0.018 0.000 1.172 332 A CA 0.829 52.871 52.037 0.008 0.000 0.786 332 A CB -0.795 18.206 19.000 0.001 0.000 0.804 332 A HN 0.601 nan 8.150 nan 0.000 0.479 333 G N -1.732 107.082 108.800 0.022 0.000 2.175 333 G HA2 -0.031 3.943 3.960 0.023 0.000 0.265 333 G HA3 -0.031 3.943 3.960 0.023 0.000 0.265 333 G C 0.594 175.510 174.900 0.027 0.000 0.979 333 G CA 0.703 45.818 45.100 0.025 0.000 0.663 333 G HN 1.564 nan 8.290 nan 0.000 0.533 334 A N -0.331 122.504 122.820 0.026 0.000 2.280 334 A HA 0.614 4.948 4.320 0.023 0.000 0.268 334 A C 0.600 178.208 177.584 0.040 0.000 1.111 334 A CA 0.035 52.089 52.037 0.028 0.000 0.814 334 A CB 0.275 19.287 19.000 0.020 0.000 1.093 334 A HN 0.484 nan 8.150 nan 0.000 0.498 335 E N -0.120 120.105 120.200 0.040 0.000 2.415 335 E HA 0.264 4.628 4.350 0.023 0.000 0.263 335 E C -0.085 176.553 176.600 0.063 0.000 0.995 335 E CA 0.576 57.008 56.400 0.053 0.000 0.915 335 E CB 0.471 30.199 29.700 0.047 0.000 0.951 335 E HN 0.578 nan 8.360 nan 0.000 0.449 336 T N 2.907 117.512 114.554 0.086 0.000 2.812 336 T HA 0.624 4.988 4.350 0.023 0.000 0.294 336 T C -1.734 173.022 174.700 0.092 0.000 1.159 336 T CA -0.727 61.427 62.100 0.090 0.000 1.008 336 T CB 0.947 69.889 68.868 0.122 0.000 1.289 336 T HN 0.345 nan 8.240 nan 0.000 0.514 337 L N 2.399 123.656 121.223 0.056 0.000 2.661 337 L HA 0.424 4.778 4.340 0.023 0.000 0.263 337 L C 0.075 176.908 176.870 -0.063 0.000 0.956 337 L CA -0.579 54.271 54.840 0.017 0.000 0.918 337 L CB 1.856 43.940 42.059 0.041 0.000 1.280 337 L HN 0.869 nan 8.230 nan 0.000 0.416 338 T N 3.024 117.493 114.554 -0.142 0.000 2.939 338 T HA 0.075 4.438 4.350 0.023 0.000 0.319 338 T C 1.472 176.057 174.700 -0.192 0.000 1.082 338 T CA 0.153 62.111 62.100 -0.237 0.000 1.133 338 T CB 0.419 69.068 68.868 -0.365 0.000 1.019 338 T HN 0.569 nan 8.240 nan 0.000 0.548 339 L N 3.911 125.011 121.223 -0.205 0.000 2.141 339 L HA 0.216 4.570 4.340 0.023 0.000 0.209 339 L C 1.996 178.706 176.870 -0.267 0.000 1.094 339 L CA 0.673 55.355 54.840 -0.263 0.000 0.763 339 L CB -1.471 40.344 42.059 -0.405 0.000 0.908 339 L HN 1.099 nan 8.230 nan 0.000 0.437 340 G N 0.308 108.982 108.800 -0.210 0.000 2.499 340 G HA2 -0.299 3.674 3.960 0.023 0.000 0.232 340 G HA3 -0.299 3.674 3.960 0.023 0.000 0.232 340 G C -0.471 174.381 174.900 -0.081 0.000 1.251 340 G CA -0.042 44.976 45.100 -0.137 0.000 0.917 340 G HN 0.245 nan 8.290 nan 0.000 0.580 341 D N 0.599 120.972 120.400 -0.045 0.000 2.368 341 D HA 0.267 4.920 4.640 0.023 0.000 0.268 341 D C 1.504 177.810 176.300 0.010 0.000 1.298 341 D CA 0.111 54.124 54.000 0.022 0.000 0.938 341 D CB 0.025 40.835 40.800 0.017 0.000 1.101 341 D HN 0.463 nan 8.370 nan 0.000 0.509 342 H N 2.388 121.450 119.070 -0.014 0.000 2.543 342 H HA 0.007 4.576 4.556 0.023 0.000 0.286 342 H C 0.796 176.134 175.328 0.016 0.000 1.037 342 H CA 0.831 56.876 56.048 -0.006 0.000 1.250 342 H CB 0.260 30.014 29.762 -0.014 0.000 1.373 342 H HN 0.251 nan 8.280 nan 0.000 0.580 346 P HA 0.359 nan 4.420 nan 0.000 0.274 346 P C -1.557 175.852 177.300 0.182 0.000 1.237 346 P CA -0.334 62.836 63.100 0.116 0.000 0.793 346 P CB 1.091 32.761 31.700 -0.050 0.000 0.977 347 R N 0.342 120.906 120.500 0.106 0.000 2.710 347 R HA 0.869 5.222 4.340 0.023 0.000 0.270 347 R C -1.951 174.340 176.300 -0.015 0.000 1.021 347 R CA -1.143 55.028 56.100 0.117 0.000 0.889 347 R CB 1.176 31.551 30.300 0.125 0.000 1.243 347 R HN 0.543 nan 8.270 nan 0.000 0.464 348 A N 0.550 123.331 122.820 -0.064 0.000 2.577 348 A HA 0.574 4.908 4.320 0.023 0.000 0.297 348 A C -1.267 176.093 177.584 -0.373 0.000 1.060 348 A CA -0.654 51.192 52.037 -0.317 0.000 0.697 348 A CB 2.043 20.671 19.000 -0.620 0.000 1.281 348 A HN 0.636 nan 8.150 nan 0.000 0.402 349 T N 1.768 116.105 114.554 -0.362 0.000 2.795 349 T HA 0.501 4.864 4.350 0.023 0.000 0.282 349 T C -0.366 174.132 174.700 -0.338 0.000 0.980 349 T CA 0.221 62.212 62.100 -0.182 0.000 1.012 349 T CB 0.056 68.868 68.868 -0.093 0.000 0.936 349 T HN 0.375 nan 8.240 nan 0.000 0.457 350 F N 1.807 121.706 119.950 -0.085 0.000 2.798 350 F HA 0.228 4.769 4.527 0.023 0.000 0.291 350 F C 1.561 177.232 175.800 -0.214 0.000 1.174 350 F CA -1.098 56.822 58.000 -0.132 0.000 1.392 350 F CB -0.749 38.183 39.000 -0.113 0.000 0.966 350 F HN 0.594 nan 8.300 nan 0.000 0.509 351 C N -0.951 118.260 119.300 -0.148 0.000 2.480 351 C HA 0.660 5.134 4.460 0.023 0.000 0.344 351 C C 0.253 174.920 174.990 -0.538 0.000 1.380 351 C CA -0.842 57.876 59.018 -0.500 0.000 2.386 351 C CB 0.523 28.128 27.740 -0.224 0.000 2.210 351 C HN 0.410 nan 8.230 nan 0.000 0.640 352 Q N 1.699 120.981 119.800 -0.863 0.000 2.333 352 Q HA 0.586 4.939 4.340 0.023 0.000 0.268 352 Q C -2.406 173.518 176.000 -0.126 0.000 1.007 352 Q CA -1.646 53.941 55.803 -0.361 0.000 0.810 352 Q CB 1.397 30.009 28.738 -0.210 0.000 1.264 352 Q HN 0.698 nan 8.270 nan 0.000 0.452 353 P HA 0.076 nan 4.420 nan 0.000 0.274 353 P C -0.626 176.580 177.300 -0.156 0.000 1.231 353 P CA -0.151 62.879 63.100 -0.116 0.000 0.790 353 P CB 0.989 32.644 31.700 -0.075 0.000 0.951 354 N N -0.163 118.409 118.700 -0.213 0.000 2.340 354 N HA 0.203 4.956 4.740 0.023 0.000 0.236 354 N C -0.644 174.737 175.510 -0.216 0.000 1.296 354 N CA -0.343 52.556 53.050 -0.251 0.000 0.896 354 N CB 0.441 38.746 38.487 -0.305 0.000 1.127 354 N HN 0.166 nan 8.380 nan 0.000 0.442 355 V N 1.162 120.929 119.914 -0.245 0.000 2.447 355 V HA 0.574 4.708 4.120 0.023 0.000 0.292 355 V C -0.580 175.389 176.094 -0.208 0.000 1.021 355 V CA -0.535 61.654 62.300 -0.185 0.000 0.850 355 V CB 1.070 32.813 31.823 -0.134 0.000 1.005 355 V HN 0.773 nan 8.190 nan 0.000 0.426 356 A N 4.183 126.912 122.820 -0.151 0.000 2.413 356 A HA 1.061 5.394 4.320 0.023 0.000 0.307 356 A C -0.220 177.342 177.584 -0.036 0.000 1.087 356 A CA -0.076 51.887 52.037 -0.124 0.000 0.750 356 A CB 2.132 21.053 19.000 -0.131 0.000 1.296 356 A HN 1.333 nan 8.150 nan 0.000 0.423 357 S N -0.312 115.388 115.700 0.000 0.000 2.636 357 S HA 0.851 5.334 4.470 0.023 0.000 0.266 357 S C -0.899 173.761 174.600 0.100 0.000 1.147 357 S CA -0.240 57.958 58.200 -0.002 0.000 0.815 357 S CB 0.831 64.056 63.200 0.041 0.000 1.119 357 S HN 2.213 nan 8.310 nan 0.000 0.470 358 F N -1.377 118.458 119.950 -0.193 0.000 2.770 358 F HA 0.770 5.311 4.527 0.022 0.000 0.313 358 F C 0.290 176.011 175.800 -0.132 0.000 1.154 358 F CA 0.194 58.125 58.000 -0.116 0.000 0.923 358 F CB 0.637 39.575 39.000 -0.104 0.000 1.301 358 F HN 1.903 nan 8.300 nan 0.000 0.449 359 G N 1.274 109.952 108.800 -0.203 0.000 2.575 359 G HA2 -0.195 3.778 3.960 0.023 0.000 0.267 359 G HA3 -0.195 3.778 3.960 0.023 0.000 0.267 359 G C -1.029 173.754 174.900 -0.194 0.000 1.264 359 G CA -0.135 44.786 45.100 -0.299 0.000 0.935 359 G HN 1.058 nan 8.290 nan 0.000 0.568 360 L N 1.187 122.301 121.223 -0.182 0.000 2.399 360 L HA 0.576 4.929 4.340 0.023 0.000 0.266 360 L C 1.534 178.449 176.870 0.074 0.000 1.114 360 L CA -0.243 54.568 54.840 -0.048 0.000 0.804 360 L CB 1.341 43.362 42.059 -0.064 0.000 1.146 360 L HN 1.010 nan 8.230 nan 0.000 0.451 361 T N -3.019 111.555 114.554 0.033 0.000 2.874 361 T HA 0.121 4.485 4.350 0.023 0.000 0.281 361 T C 0.875 175.527 174.700 -0.079 0.000 0.994 361 T CA -0.544 61.475 62.100 -0.136 0.000 1.015 361 T CB 1.629 70.355 68.868 -0.236 0.000 1.028 361 T HN 0.775 nan 8.240 nan 0.000 0.523 362 E N 0.328 120.452 120.200 -0.126 0.000 2.048 362 E HA -0.347 4.017 4.350 0.023 0.000 0.202 362 E C 2.116 178.693 176.600 -0.038 0.000 1.021 362 E CA 1.858 58.222 56.400 -0.059 0.000 0.825 362 E CB -0.264 29.394 29.700 -0.070 0.000 0.756 362 E HN 0.755 nan 8.360 nan 0.000 0.454 363 Q N 0.524 120.292 119.800 -0.053 0.000 2.077 363 Q HA -0.259 4.095 4.340 0.023 0.000 0.206 363 Q C 2.156 178.152 176.000 -0.007 0.000 0.989 363 Q CA 2.392 58.177 55.803 -0.029 0.000 0.853 363 Q CB -0.267 28.448 28.738 -0.038 0.000 0.907 363 Q HN 0.418 nan 8.270 nan 0.000 0.418 364 Q N -0.835 118.959 119.800 -0.011 0.000 2.045 364 Q HA -0.210 4.144 4.340 0.023 0.000 0.206 364 Q C 2.039 178.075 176.000 0.060 0.000 0.991 364 Q CA 1.892 57.706 55.803 0.018 0.000 0.851 364 Q CB -0.441 28.303 28.738 0.010 0.000 0.911 364 Q HN 0.553 nan 8.270 nan 0.000 0.418 365 A N 0.967 123.819 122.820 0.054 0.000 1.908 365 A HA -0.256 4.077 4.320 0.023 0.000 0.218 365 A C 1.954 179.643 177.584 0.175 0.000 1.181 365 A CA 1.628 53.740 52.037 0.125 0.000 0.627 365 A CB -0.503 18.509 19.000 0.020 0.000 0.818 365 A HN 0.267 nan 8.150 nan 0.000 0.445 366 R N -0.349 120.200 120.500 0.082 0.000 2.070 366 R HA -0.135 4.219 4.340 0.023 0.000 0.232 366 R C 1.876 178.202 176.300 0.043 0.000 1.138 366 R CA 1.530 57.665 56.100 0.057 0.000 0.936 366 R CB -0.661 29.654 30.300 0.023 0.000 0.839 366 R HN 0.546 nan 8.270 nan 0.000 0.429 367 N N 1.112 119.832 118.700 0.033 0.000 2.205 367 N HA -0.164 4.590 4.740 0.023 0.000 0.186 367 N C 1.506 177.023 175.510 0.012 0.000 1.015 367 N CA 1.075 54.135 53.050 0.016 0.000 0.862 367 N CB -0.270 38.226 38.487 0.014 0.000 0.986 367 N HN 0.293 nan 8.380 nan 0.000 0.429 368 E N -0.135 120.094 120.200 0.049 0.000 2.333 368 E HA -0.069 4.295 4.350 0.023 0.000 0.198 368 E C 1.151 177.668 176.600 -0.138 0.000 1.007 368 E CA 0.868 57.278 56.400 0.017 0.000 0.845 368 E CB -0.154 29.677 29.700 0.220 0.000 0.766 368 E HN 0.535 nan 8.360 nan 0.000 0.507 369 G N 0.308 109.060 108.800 -0.080 0.000 2.176 369 G HA2 -0.273 3.701 3.960 0.023 0.000 0.232 369 G HA3 -0.273 3.701 3.960 0.023 0.000 0.232 369 G C 0.069 174.872 174.900 -0.162 0.000 0.986 369 G CA 0.149 45.168 45.100 -0.135 0.000 0.643 369 G HN 0.215 nan 8.290 nan 0.000 0.522 370 Y N 0.728 121.016 120.300 -0.020 0.000 2.385 370 Y HA 0.380 4.943 4.550 0.021 0.000 0.346 370 Y C 1.053 176.938 175.900 -0.024 0.000 1.270 370 Y CA 0.459 58.544 58.100 -0.025 0.000 1.472 370 Y CB 0.462 38.907 38.460 -0.023 0.000 1.354 370 Y HN 0.057 nan 8.280 nan 0.000 0.611 371 D N 1.362 121.849 120.400 0.146 0.000 2.619 371 D HA 0.117 4.770 4.640 0.023 0.000 0.224 371 D C -0.772 175.569 176.300 0.069 0.000 1.133 371 D CA -0.075 53.966 54.000 0.069 0.000 1.017 371 D CB -0.475 40.346 40.800 0.034 0.000 1.077 371 D HN 0.206 nan 8.370 nan 0.000 0.503 372 V N 1.975 121.934 119.914 0.075 0.000 2.752 372 V HA -0.010 4.124 4.120 0.023 0.000 0.306 372 V C 0.585 176.693 176.094 0.023 0.000 1.099 372 V CA 0.230 62.557 62.300 0.045 0.000 1.240 372 V CB 1.088 32.934 31.823 0.039 0.000 0.887 372 V HN 0.198 nan 8.190 nan 0.000 0.499 373 V N 5.204 125.126 119.914 0.013 0.000 2.668 373 V HA 0.511 4.644 4.120 0.023 0.000 0.304 373 V C -0.448 175.651 176.094 0.009 0.000 1.071 373 V CA -0.508 61.799 62.300 0.011 0.000 0.894 373 V CB 2.057 33.888 31.823 0.014 0.000 1.008 373 V HN 0.596 nan 8.190 nan 0.000 0.425 374 V N 2.844 122.761 119.914 0.005 0.000 2.823 374 V HA 0.966 5.100 4.120 0.023 0.000 0.312 374 V C -0.001 176.092 176.094 -0.003 0.000 1.072 374 V CA -0.501 61.801 62.300 0.003 0.000 0.937 374 V CB 2.114 33.931 31.823 -0.010 0.000 1.013 374 V HN 1.072 nan 8.190 nan 0.000 0.430 375 A N 3.530 126.348 122.820 -0.003 0.000 2.398 375 A HA 0.856 5.190 4.320 0.023 0.000 0.301 375 A C -0.870 176.691 177.584 -0.039 0.000 1.041 375 A CA -0.700 51.324 52.037 -0.022 0.000 0.711 375 A CB 1.637 20.632 19.000 -0.008 0.000 1.240 375 A HN 0.757 nan 8.150 nan 0.000 0.420 376 K N 2.142 122.492 120.400 -0.084 0.000 2.471 376 K HA 0.609 4.943 4.320 0.023 0.000 0.252 376 K C -2.191 174.319 176.600 -0.150 0.000 0.938 376 K CA -0.417 55.809 56.287 -0.103 0.000 0.796 376 K CB 1.319 33.707 32.500 -0.187 0.000 1.161 376 K HN 0.608 nan 8.250 nan 0.000 0.425 377 F N 6.652 126.434 119.950 -0.279 0.000 2.477 377 F HA 0.504 5.043 4.527 0.020 0.000 0.335 377 F C -2.363 173.273 175.800 -0.274 0.000 1.130 377 F CA -2.113 55.658 58.000 -0.382 0.000 0.948 377 F CB 1.598 40.356 39.000 -0.404 0.000 1.154 377 F HN 0.385 nan 8.300 nan 0.000 0.439 378 P HA 0.130 nan 4.420 nan 0.000 0.282 378 P C 0.067 177.153 177.300 -0.356 0.000 1.249 378 P CA -0.078 62.837 63.100 -0.307 0.000 0.806 378 P CB 1.013 32.616 31.700 -0.161 0.000 0.984 379 F N 0.600 120.576 119.950 0.044 0.000 2.748 379 F HA -0.063 4.479 4.527 0.025 0.000 0.299 379 F C 2.328 178.123 175.800 -0.008 0.000 1.154 379 F CA 1.288 59.331 58.000 0.072 0.000 1.446 379 F CB -1.060 37.963 39.000 0.040 0.000 1.112 379 F HN 0.297 nan 8.300 nan 0.000 0.584 380 T N -3.133 111.490 114.554 0.115 0.000 3.072 380 T HA 0.042 4.406 4.350 0.023 0.000 0.266 380 T C 1.721 176.589 174.700 0.281 0.000 1.127 380 T CA 0.845 63.028 62.100 0.138 0.000 1.107 380 T CB -0.226 68.716 68.868 0.124 0.000 0.910 380 T HN 0.173 nan 8.240 nan 0.000 0.513 381 A N 1.058 123.954 122.820 0.125 0.000 2.423 381 A HA 0.324 4.657 4.320 0.023 0.000 0.246 381 A C 0.717 178.555 177.584 0.424 0.000 1.278 381 A CA -0.605 51.541 52.037 0.182 0.000 0.903 381 A CB -0.174 18.799 19.000 -0.045 0.000 0.997 381 A HN 0.470 nan 8.150 nan 0.000 0.510 382 N N 0.282 119.255 118.700 0.455 0.000 2.400 382 N HA 0.450 5.203 4.740 0.023 0.000 0.288 382 N C 0.958 176.701 175.510 0.388 0.000 1.024 382 N CA 0.511 53.848 53.050 0.478 0.000 0.894 382 N CB 1.811 40.643 38.487 0.574 0.000 1.173 382 N HN 0.022 nan 8.380 nan 0.000 0.487 383 A N 4.436 127.449 122.820 0.321 0.000 1.858 383 A HA -0.181 4.153 4.320 0.023 0.000 0.216 383 A C 2.029 179.712 177.584 0.165 0.000 1.190 383 A CA 1.629 53.816 52.037 0.250 0.000 0.617 383 A CB -0.440 18.695 19.000 0.225 0.000 0.827 383 A HN 0.784 nan 8.150 nan 0.000 0.443 384 K N 0.131 120.592 120.400 0.102 0.000 2.032 384 K HA -0.077 4.257 4.320 0.023 0.000 0.209 384 K C 2.015 178.620 176.600 0.007 0.000 1.048 384 K CA 1.803 58.109 56.287 0.032 0.000 0.927 384 K CB -0.584 31.928 32.500 0.020 0.000 0.712 384 K HN 0.333 nan 8.250 nan 0.000 0.441 385 A N 0.527 123.360 122.820 0.021 0.000 1.917 385 A HA -0.236 4.097 4.320 0.023 0.000 0.219 385 A C 2.069 179.563 177.584 -0.150 0.000 1.182 385 A CA 1.945 53.919 52.037 -0.105 0.000 0.633 385 A CB -0.969 17.999 19.000 -0.054 0.000 0.819 385 A HN 0.510 nan 8.150 nan 0.000 0.448 386 H N -1.055 118.037 119.070 0.037 0.000 2.428 386 H HA -0.059 4.510 4.556 0.022 0.000 0.296 386 H C 2.457 177.788 175.328 0.006 0.000 1.062 386 H CA 1.245 57.306 56.048 0.021 0.000 1.350 386 H CB -0.517 29.270 29.762 0.042 0.000 1.403 386 H HN 0.528 nan 8.280 nan 0.000 0.533 387 G N 0.034 108.901 108.800 0.111 0.000 2.422 387 G HA2 -0.161 3.813 3.960 0.023 0.000 0.218 387 G HA3 -0.161 3.813 3.960 0.023 0.000 0.218 387 G C 1.798 176.721 174.900 0.037 0.000 1.140 387 G CA 0.709 45.849 45.100 0.067 0.000 0.775 387 G HN 0.338 nan 8.290 nan 0.000 0.545 388 V N 0.280 120.168 119.914 -0.043 0.000 3.129 388 V HA 0.391 4.525 4.120 0.023 0.000 0.259 388 V C 1.872 177.943 176.094 -0.038 0.000 1.116 388 V CA 1.742 63.968 62.300 -0.124 0.000 1.127 388 V CB -0.189 31.406 31.823 -0.381 0.000 0.742 388 V HN 0.954 nan 8.190 nan 0.000 0.474 389 G N 0.643 109.431 108.800 -0.019 0.000 2.130 389 G HA2 -0.181 3.792 3.960 0.023 0.000 0.216 389 G HA3 -0.181 3.792 3.960 0.023 0.000 0.216 389 G C -0.036 174.813 174.900 -0.086 0.000 0.999 389 G CA 0.287 45.383 45.100 -0.006 0.000 0.686 389 G HN 0.563 nan 8.290 nan 0.000 0.515 390 D N 0.078 120.383 120.400 -0.158 0.000 2.429 390 D HA 0.359 5.012 4.640 0.023 0.000 0.255 390 D C -1.627 174.569 176.300 -0.174 0.000 1.257 390 D CA -1.181 52.733 54.000 -0.143 0.000 0.890 390 D CB 1.391 42.117 40.800 -0.124 0.000 1.267 390 D HN 0.138 nan 8.370 nan 0.000 0.521 391 P HA 0.040 nan 4.420 nan 0.000 0.255 391 P C 0.394 177.680 177.300 -0.023 0.000 1.301 391 P CA -0.010 62.944 63.100 -0.243 0.000 0.817 391 P CB 0.076 31.472 31.700 -0.506 0.000 1.259 392 S N -0.841 114.862 115.700 0.006 0.000 2.645 392 S HA 0.611 5.095 4.470 0.023 0.000 0.266 392 S C 0.757 175.468 174.600 0.185 0.000 1.258 392 S CA 0.351 58.603 58.200 0.087 0.000 0.990 392 S CB 0.462 63.696 63.200 0.056 0.000 0.967 392 S HN 0.440 nan 8.310 nan 0.000 0.556 393 G N -0.125 108.804 108.800 0.214 0.000 2.660 393 G HA2 0.295 4.268 3.960 0.023 0.000 0.215 393 G HA3 0.295 4.268 3.960 0.023 0.000 0.215 393 G C -0.768 174.356 174.900 0.374 0.000 1.345 393 G CA -0.138 45.091 45.100 0.215 0.000 0.877 393 G HN 2.183 nan 8.290 nan 0.000 0.549 394 F N -4.273 115.833 119.950 0.261 0.000 2.900 394 F HA 0.674 5.216 4.527 0.024 0.000 0.321 394 F C -0.943 174.767 175.800 -0.150 0.000 1.160 394 F CA -1.226 56.684 58.000 -0.151 0.000 0.890 394 F CB 0.830 39.776 39.000 -0.089 0.000 1.334 394 F HN 0.885 nan 8.300 nan 0.000 0.459 395 V N 1.950 121.900 119.914 0.061 0.000 2.407 395 V HA 0.492 4.625 4.120 0.023 0.000 0.291 395 V C -0.751 175.470 176.094 0.212 0.000 1.018 395 V CA -0.764 61.577 62.300 0.070 0.000 0.842 395 V CB 1.511 33.256 31.823 -0.129 0.000 0.996 395 V HN 0.810 nan 8.190 nan 0.000 0.426 396 K N 6.079 126.658 120.400 0.299 0.000 2.394 396 K HA 0.687 5.021 4.320 0.023 0.000 0.260 396 K C -1.460 175.235 176.600 0.158 0.000 0.967 396 K CA -0.545 55.872 56.287 0.216 0.000 0.855 396 K CB 1.165 33.837 32.500 0.288 0.000 1.101 396 K HN 0.610 nan 8.250 nan 0.000 0.433 397 L N 3.807 125.082 121.223 0.087 0.000 2.331 397 L HA 0.570 4.923 4.340 0.023 0.000 0.275 397 L C -0.718 176.187 176.870 0.058 0.000 1.022 397 L CA -1.332 53.554 54.840 0.076 0.000 0.812 397 L CB 2.073 44.192 42.059 0.101 0.000 1.257 397 L HN 0.323 nan 8.230 nan 0.000 0.435 398 V N 1.550 121.477 119.914 0.022 0.000 2.487 398 V HA 0.851 4.985 4.120 0.023 0.000 0.298 398 V C -0.117 175.958 176.094 -0.031 0.000 1.028 398 V CA -0.387 61.910 62.300 -0.004 0.000 0.860 398 V CB 1.443 33.258 31.823 -0.014 0.000 0.991 398 V HN 0.919 nan 8.190 nan 0.000 0.427 399 A N 3.155 125.963 122.820 -0.021 0.000 2.530 399 A HA 0.833 5.167 4.320 0.023 0.000 0.288 399 A C -1.483 176.080 177.584 -0.034 0.000 1.172 399 A CA -0.620 51.398 52.037 -0.030 0.000 0.733 399 A CB 1.816 20.822 19.000 0.010 0.000 1.320 399 A HN 0.756 nan 8.150 nan 0.000 0.419 400 D N -0.126 120.255 120.400 -0.033 0.000 2.280 400 D HA 0.574 5.227 4.640 0.023 0.000 0.236 400 D C 1.050 177.350 176.300 -0.000 0.000 1.082 400 D CA 0.378 54.377 54.000 -0.001 0.000 0.834 400 D CB 1.613 42.422 40.800 0.016 0.000 1.100 400 D HN 0.651 nan 8.370 nan 0.000 0.486 401 A N 4.202 127.027 122.820 0.009 0.000 1.997 401 A HA -0.281 4.053 4.320 0.023 0.000 0.221 401 A C 1.919 179.497 177.584 -0.010 0.000 1.172 401 A CA 1.562 53.602 52.037 0.006 0.000 0.645 401 A CB -0.414 18.592 19.000 0.009 0.000 0.813 401 A HN 0.587 nan 8.150 nan 0.000 0.454 402 K N -0.443 119.918 120.400 -0.065 0.000 1.981 402 K HA -0.186 4.147 4.320 0.023 0.000 0.228 402 K C 1.550 178.109 176.600 -0.068 0.000 1.050 402 K CA 2.215 58.393 56.287 -0.181 0.000 1.001 402 K CB -0.497 31.742 32.500 -0.436 0.000 0.738 402 K HN 0.695 nan 8.250 nan 0.000 0.447 403 H N -2.441 116.642 119.070 0.021 0.000 2.893 403 H HA 0.345 4.914 4.556 0.020 0.000 0.270 403 H C 0.493 175.823 175.328 0.003 0.000 1.095 403 H CA 0.444 56.498 56.048 0.011 0.000 1.186 403 H CB 0.737 30.506 29.762 0.012 0.000 1.562 403 H HN 0.457 nan 8.280 nan 0.000 0.536 404 G N 1.828 110.678 108.800 0.084 0.000 2.255 404 G HA2 -0.225 3.749 3.960 0.023 0.000 0.239 404 G HA3 -0.225 3.749 3.960 0.023 0.000 0.239 404 G C -0.412 174.507 174.900 0.032 0.000 1.083 404 G CA -0.308 44.819 45.100 0.045 0.000 0.826 404 G HN 0.420 nan 8.290 nan 0.000 0.493 405 E N -0.168 120.048 120.200 0.026 0.000 2.283 405 E HA 0.487 4.850 4.350 0.023 0.000 0.278 405 E C 0.911 177.504 176.600 -0.011 0.000 1.027 405 E CA -0.693 55.714 56.400 0.012 0.000 0.843 405 E CB 1.348 31.057 29.700 0.015 0.000 1.062 405 E HN 0.370 nan 8.360 nan 0.000 0.401 406 L N 3.588 124.819 121.223 0.014 0.000 2.453 406 L HA 0.011 4.365 4.340 0.023 0.000 0.272 406 L C 1.060 177.920 176.870 -0.017 0.000 1.182 406 L CA 0.156 55.025 54.840 0.049 0.000 0.858 406 L CB 0.306 42.472 42.059 0.178 0.000 1.120 406 L HN 0.590 nan 8.230 nan 0.000 0.474 407 L N 2.099 123.256 121.223 -0.111 0.000 2.577 407 L HA 0.403 4.756 4.340 0.023 0.000 0.225 407 L C 0.795 177.459 176.870 -0.343 0.000 1.053 407 L CA 0.160 54.852 54.840 -0.246 0.000 0.866 407 L CB 0.522 42.380 42.059 -0.334 0.000 1.132 407 L HN 0.784 nan 8.230 nan 0.000 0.486 408 G N -0.957 107.550 108.800 -0.488 0.000 2.466 408 G HA2 0.504 4.478 3.960 0.023 0.000 0.291 408 G HA3 0.504 4.478 3.960 0.023 0.000 0.291 408 G C -1.694 172.597 174.900 -1.016 0.000 1.460 408 G CA -0.026 44.408 45.100 -1.111 0.000 0.791 408 G HN -0.023 nan 8.290 nan 0.000 0.505 409 G N -0.330 107.617 108.800 -1.422 0.000 2.719 409 G HA2 0.650 4.624 3.960 0.023 0.000 0.298 409 G HA3 0.650 4.624 3.960 0.023 0.000 0.298 409 G C -1.488 172.942 174.900 -0.782 0.000 1.433 409 G CA -0.578 44.205 45.100 -0.530 0.000 1.034 409 G HN 0.669 nan 8.290 nan 0.000 0.517 410 H N 2.495 121.579 119.070 0.024 0.000 2.970 410 H HA 0.436 5.005 4.556 0.022 0.000 0.315 410 H C -1.048 174.300 175.328 0.033 0.000 0.992 410 H CA -0.422 55.645 56.048 0.031 0.000 1.363 410 H CB 1.880 31.672 29.762 0.050 0.000 1.532 410 H HN 0.200 nan 8.280 nan 0.000 0.514 411 L N 2.598 123.837 121.223 0.026 0.000 2.319 411 L HA 0.616 4.969 4.340 0.023 0.000 0.267 411 L C 0.009 176.772 176.870 -0.179 0.000 1.011 411 L CA -1.138 53.667 54.840 -0.058 0.000 0.818 411 L CB 2.148 44.229 42.059 0.036 0.000 1.316 411 L HN 0.416 nan 8.230 nan 0.000 0.432 412 V N -1.167 118.598 119.914 -0.248 0.000 2.653 412 V HA 1.054 5.188 4.120 0.023 0.000 0.298 412 V C -0.322 175.724 176.094 -0.080 0.000 1.097 412 V CA -0.098 62.054 62.300 -0.247 0.000 0.908 412 V CB 0.868 32.431 31.823 -0.434 0.000 1.024 412 V HN 1.051 nan 8.190 nan 0.000 0.435 413 G N 2.122 110.836 108.800 -0.144 0.000 2.320 413 G HA2 0.400 4.373 3.960 0.023 0.000 0.296 413 G HA3 0.400 4.373 3.960 0.023 0.000 0.296 413 G C -1.448 173.282 174.900 -0.284 0.000 1.306 413 G CA -0.770 44.161 45.100 -0.282 0.000 0.836 413 G HN 1.382 nan 8.290 nan 0.000 0.517 414 H N 1.442 120.264 119.070 -0.414 0.000 3.184 414 H HA 0.274 4.843 4.556 0.022 0.000 0.274 414 H C 0.526 175.712 175.328 -0.236 0.000 0.962 414 H CA 1.598 57.479 56.048 -0.280 0.000 1.441 414 H CB -0.019 29.587 29.762 -0.260 0.000 1.518 414 H HN 0.512 nan 8.280 nan 0.000 0.539 415 D N 2.795 122.919 120.400 -0.461 0.000 2.733 415 D HA -0.211 4.443 4.640 0.023 0.000 0.232 415 D C 1.488 177.677 176.300 -0.185 0.000 1.161 415 D CA 1.008 54.829 54.000 -0.298 0.000 0.653 415 D CB -1.464 39.167 40.800 -0.282 0.000 1.052 415 D HN 0.493 nan 8.370 nan 0.000 0.424 416 V N -2.899 116.898 119.914 -0.195 0.000 3.026 416 V HA -0.042 4.092 4.120 0.023 0.000 0.265 416 V C 2.317 178.347 176.094 -0.108 0.000 1.121 416 V CA 1.651 63.880 62.300 -0.120 0.000 1.142 416 V CB -0.496 31.278 31.823 -0.081 0.000 0.730 416 V HN 0.350 nan 8.190 nan 0.000 0.503 417 A N 0.005 122.721 122.820 -0.172 0.000 2.248 417 A HA -0.023 4.311 4.320 0.023 0.000 0.210 417 A C 2.003 179.539 177.584 -0.080 0.000 1.174 417 A CA 1.233 53.156 52.037 -0.190 0.000 0.750 417 A CB -0.372 18.402 19.000 -0.376 0.000 0.780 417 A HN 0.618 nan 8.150 nan 0.000 0.478 418 E N -0.650 119.520 120.200 -0.050 0.000 2.476 418 E HA 0.147 4.510 4.350 0.023 0.000 0.199 418 E C 1.235 177.827 176.600 -0.013 0.000 1.021 418 E CA 0.112 56.499 56.400 -0.020 0.000 0.907 418 E CB 0.119 29.814 29.700 -0.010 0.000 0.974 418 E HN 0.687 nan 8.360 nan 0.000 0.489 419 L N 0.417 121.634 121.223 -0.009 0.000 2.591 419 L HA 0.124 4.477 4.340 0.023 0.000 0.228 419 L C 2.116 178.991 176.870 0.008 0.000 1.133 419 L CA 0.138 54.990 54.840 0.020 0.000 0.880 419 L CB -0.175 41.911 42.059 0.046 0.000 1.033 419 L HN 0.034 nan 8.230 nan 0.000 0.450 420 L N 0.138 121.343 121.223 -0.030 0.000 2.109 420 L HA -0.066 4.288 4.340 0.023 0.000 0.207 420 L C -0.096 176.700 176.870 -0.125 0.000 1.086 420 L CA 0.918 55.714 54.840 -0.073 0.000 0.760 420 L CB -1.599 40.406 42.059 -0.089 0.000 0.910 420 L HN 0.196 nan 8.230 nan 0.000 0.437 421 P HA -0.284 nan 4.420 nan 0.000 0.219 421 P C 1.414 178.665 177.300 -0.081 0.000 1.161 421 P CA 1.653 64.702 63.100 -0.086 0.000 0.909 421 P CB 0.057 31.729 31.700 -0.047 0.000 0.793 422 E N -0.604 119.580 120.200 -0.027 0.000 2.077 422 E HA -0.175 4.188 4.350 0.023 0.000 0.193 422 E C 1.903 178.477 176.600 -0.042 0.000 0.989 422 E CA 0.953 57.358 56.400 0.008 0.000 0.800 422 E CB -0.477 29.300 29.700 0.128 0.000 0.746 422 E HN 0.148 nan 8.360 nan 0.000 0.452 423 L N 0.458 121.626 121.223 -0.093 0.000 2.005 423 L HA -0.169 4.184 4.340 0.023 0.000 0.207 423 L C 3.020 179.585 176.870 -0.508 0.000 1.072 423 L CA 1.820 56.518 54.840 -0.237 0.000 0.744 423 L CB -1.212 40.670 42.059 -0.294 0.000 0.895 423 L HN 0.325 nan 8.230 nan 0.000 0.433 424 T N -1.215 112.956 114.554 -0.638 0.000 2.746 424 T HA -0.229 4.135 4.350 0.023 0.000 0.267 424 T C 1.885 176.427 174.700 -0.262 0.000 1.039 424 T CA 1.247 63.012 62.100 -0.558 0.000 1.142 424 T CB -0.643 67.976 68.868 -0.416 0.000 0.866 424 T HN 0.140 nan 8.240 nan 0.000 0.444 425 L N 1.791 122.929 121.223 -0.142 0.000 2.042 425 L HA 0.101 4.455 4.340 0.023 0.000 0.210 425 L C 2.898 179.796 176.870 0.046 0.000 1.076 425 L CA 1.914 56.766 54.840 0.020 0.000 0.749 425 L CB -1.127 40.961 42.059 0.048 0.000 0.893 425 L HN 0.392 nan 8.230 nan 0.000 0.432 426 A N -1.380 121.416 122.820 -0.040 0.000 1.873 426 A HA -0.238 4.096 4.320 0.023 0.000 0.215 426 A C 2.287 179.852 177.584 -0.032 0.000 1.186 426 A CA 1.627 53.647 52.037 -0.030 0.000 0.616 426 A CB -0.727 18.219 19.000 -0.091 0.000 0.823 426 A HN 0.580 nan 8.150 nan 0.000 0.442 427 Q N 0.015 119.769 119.800 -0.076 0.000 2.084 427 Q HA -0.199 4.154 4.340 0.023 0.000 0.202 427 Q C 2.261 178.190 176.000 -0.118 0.000 0.978 427 Q CA 2.005 57.779 55.803 -0.048 0.000 0.844 427 Q CB -0.274 28.477 28.738 0.021 0.000 0.898 427 Q HN 0.704 nan 8.270 nan 0.000 0.426 428 R N -1.157 119.211 120.500 -0.221 0.000 2.092 428 R HA -0.136 4.217 4.340 0.023 0.000 0.231 428 R C 0.825 176.756 176.300 -0.614 0.000 1.119 428 R CA 1.563 57.386 56.100 -0.462 0.000 0.970 428 R CB -0.158 29.772 30.300 -0.616 0.000 0.864 428 R HN 0.228 nan 8.270 nan 0.000 0.440 429 W N 1.926 123.198 121.300 -0.047 0.000 3.015 429 W HA 0.270 4.943 4.660 0.022 0.000 0.429 429 W C -0.710 175.789 176.519 -0.034 0.000 0.976 429 W CA -0.703 56.619 57.345 -0.039 0.000 2.086 429 W CB 0.538 29.970 29.460 -0.046 0.000 1.125 429 W HN 0.039 nan 8.180 nan 0.000 0.721 430 D N 1.568 122.016 120.400 0.080 0.000 2.803 430 D HA -0.202 4.452 4.640 0.023 0.000 0.233 430 D C -0.580 175.754 176.300 0.056 0.000 1.182 430 D CA 0.972 55.007 54.000 0.059 0.000 0.726 430 D CB -1.183 39.657 40.800 0.067 0.000 0.987 430 D HN 0.300 nan 8.370 nan 0.000 0.412 431 L N 1.329 122.570 121.223 0.030 0.000 2.294 431 L HA 0.224 4.578 4.340 0.023 0.000 0.283 431 L C 1.411 178.255 176.870 -0.044 0.000 1.015 431 L CA -0.592 54.243 54.840 -0.009 0.000 0.831 431 L CB 1.617 43.660 42.059 -0.026 0.000 1.217 431 L HN 0.107 nan 8.230 nan 0.000 0.420 432 T N -0.422 114.112 114.554 -0.034 0.000 2.766 432 T HA 0.222 4.586 4.350 0.023 0.000 0.295 432 T C 1.415 176.053 174.700 -0.103 0.000 1.024 432 T CA 0.034 62.113 62.100 -0.035 0.000 1.018 432 T CB 1.397 70.270 68.868 0.007 0.000 1.002 432 T HN 0.595 nan 8.240 nan 0.000 0.532 433 A N 1.100 123.868 122.820 -0.086 0.000 1.978 433 A HA -0.070 4.264 4.320 0.023 0.000 0.220 433 A C 2.626 180.132 177.584 -0.130 0.000 1.170 433 A CA 2.054 54.009 52.037 -0.137 0.000 0.636 433 A CB -1.501 17.488 19.000 -0.019 0.000 0.810 433 A HN 0.845 nan 8.150 nan 0.000 0.448 434 S N -0.294 115.368 115.700 -0.063 0.000 2.370 434 S HA -0.165 4.319 4.470 0.023 0.000 0.226 434 S C 1.877 176.436 174.600 -0.068 0.000 1.033 434 S CA 1.759 59.935 58.200 -0.039 0.000 1.011 434 S CB -0.274 62.917 63.200 -0.015 0.000 0.852 434 S HN 0.695 nan 8.310 nan 0.000 0.457 435 E N 1.174 121.317 120.200 -0.095 0.000 2.107 435 E HA 0.070 4.434 4.350 0.023 0.000 0.191 435 E C 1.981 178.482 176.600 -0.165 0.000 0.982 435 E CA 0.442 56.782 56.400 -0.100 0.000 0.809 435 E CB -0.313 29.335 29.700 -0.086 0.000 0.756 435 E HN 0.375 nan 8.360 nan 0.000 0.459 436 L N 0.086 121.119 121.223 -0.317 0.000 2.083 436 L HA -0.148 4.205 4.340 0.023 0.000 0.209 436 L C 2.203 178.851 176.870 -0.370 0.000 1.083 436 L CA 1.129 55.611 54.840 -0.597 0.000 0.752 436 L CB -0.358 40.855 42.059 -1.410 0.000 0.899 436 L HN 0.146 nan 8.230 nan 0.000 0.433 437 A N -0.840 121.850 122.820 -0.217 0.000 2.172 437 A HA -0.089 4.245 4.320 0.023 0.000 0.216 437 A C 2.047 179.634 177.584 0.006 0.000 1.154 437 A CA 0.911 52.898 52.037 -0.084 0.000 0.701 437 A CB -0.243 18.734 19.000 -0.039 0.000 0.789 437 A HN 0.221 nan 8.150 nan 0.000 0.465 438 R N 0.128 120.633 120.500 0.009 0.000 2.317 438 R HA 0.103 4.457 4.340 0.023 0.000 0.208 438 R C 0.073 176.403 176.300 0.050 0.000 0.914 438 R CA -0.099 56.029 56.100 0.046 0.000 1.060 438 R CB -0.817 29.495 30.300 0.019 0.000 1.015 438 R HN 0.653 nan 8.270 nan 0.000 0.498 439 N N 1.072 119.810 118.700 0.063 0.000 2.408 439 N HA 0.072 4.826 4.740 0.023 0.000 0.257 439 N C -0.664 174.918 175.510 0.121 0.000 1.064 439 N CA -0.143 52.935 53.050 0.047 0.000 0.952 439 N CB 1.091 39.590 38.487 0.020 0.000 1.093 439 N HN -0.250 nan 8.380 nan 0.000 0.490 440 V N 4.013 123.957 119.914 0.050 0.000 2.470 440 V HA 0.057 4.191 4.120 0.023 0.000 0.276 440 V C -0.299 175.809 176.094 0.025 0.000 1.040 440 V CA -0.111 62.250 62.300 0.101 0.000 1.008 440 V CB 0.228 32.089 31.823 0.062 0.000 0.990 440 V HN 0.657 nan 8.190 nan 0.000 0.477 441 H N 1.789 120.895 119.070 0.060 0.000 2.467 441 H HA 0.402 4.972 4.556 0.023 0.000 0.326 441 H C 0.571 175.943 175.328 0.072 0.000 1.094 441 H CA -0.390 55.692 56.048 0.057 0.000 1.253 441 H CB 0.945 30.733 29.762 0.043 0.000 1.439 441 H HN 0.666 nan 8.280 nan 0.000 0.479 442 T N 2.110 116.747 114.554 0.138 0.000 2.939 442 T HA -0.049 4.315 4.350 0.023 0.000 0.319 442 T C 0.031 174.834 174.700 0.171 0.000 1.082 442 T CA 0.471 62.645 62.100 0.123 0.000 1.133 442 T CB -0.075 68.835 68.868 0.070 0.000 1.019 442 T HN 0.583 nan 8.240 nan 0.000 0.548 443 H N 2.759 121.869 119.070 0.067 0.000 2.538 443 H HA 0.535 5.105 4.556 0.023 0.000 0.353 443 H C -2.401 172.961 175.328 0.056 0.000 1.109 443 H CA -1.838 54.249 56.048 0.066 0.000 1.192 443 H CB 1.204 31.005 29.762 0.064 0.000 1.555 443 H HN 0.386 nan 8.280 nan 0.000 0.518 444 P HA 0.338 nan 4.420 nan 0.000 0.303 444 P C -1.218 175.985 177.300 -0.162 0.000 1.350 444 P CA -0.568 62.135 63.100 -0.662 0.000 0.880 444 P CB 2.089 33.278 31.700 -0.851 0.000 1.018 448 E N 2.369 122.539 120.200 -0.050 0.000 2.209 448 E HA -0.022 4.341 4.350 0.023 0.000 0.196 448 E C 2.208 178.555 176.600 -0.422 0.000 0.993 448 E CA 1.172 57.456 56.400 -0.194 0.000 0.819 448 E CB -0.329 29.365 29.700 -0.010 0.000 0.745 448 E HN 0.742 nan 8.360 nan 0.000 0.477 449 A N 1.255 123.884 122.820 -0.319 0.000 1.940 449 A HA -0.173 4.161 4.320 0.023 0.000 0.219 449 A C 2.170 179.357 177.584 -0.662 0.000 1.176 449 A CA 1.049 52.746 52.037 -0.567 0.000 0.631 449 A CB -0.529 18.312 19.000 -0.265 0.000 0.814 449 A HN 0.144 nan 8.150 nan 0.000 0.446 450 L N -1.259 119.606 121.223 -0.597 0.000 2.056 450 L HA -0.221 4.133 4.340 0.023 0.000 0.207 450 L C 2.864 178.836 176.870 -1.496 0.000 1.078 450 L CA 1.725 56.014 54.840 -0.918 0.000 0.749 450 L CB -0.656 40.975 42.059 -0.712 0.000 0.901 450 L HN 0.555 nan 8.230 nan 0.000 0.433 451 Q N 0.137 119.225 119.800 -1.186 0.000 2.061 451 Q HA -0.241 4.113 4.340 0.023 0.000 0.204 451 Q C 2.175 177.789 176.000 -0.644 0.000 0.984 451 Q CA 1.637 56.913 55.803 -0.878 0.000 0.846 451 Q CB 0.122 28.476 28.738 -0.640 0.000 0.902 451 Q HN 0.376 nan 8.270 nan 0.000 0.421 452 E N -0.239 119.602 120.200 -0.597 0.000 2.110 452 E HA -0.186 4.177 4.350 0.023 0.000 0.193 452 E C 2.104 178.518 176.600 -0.309 0.000 0.988 452 E CA 1.074 57.229 56.400 -0.408 0.000 0.804 452 E CB -0.376 28.812 29.700 -0.853 0.000 0.745 452 E HN 0.471 nan 8.360 nan 0.000 0.458 453 C N 0.149 119.176 119.300 -0.454 0.000 2.440 453 C HA -0.062 4.411 4.460 0.023 0.000 0.278 453 C C 2.527 177.462 174.990 -0.091 0.000 1.295 453 C CA 0.195 59.059 59.018 -0.257 0.000 1.738 453 C CB -1.359 26.208 27.740 -0.290 0.000 1.987 453 C HN 0.379 nan 8.230 nan 0.000 0.492 454 F N 0.112 119.950 119.950 -0.185 0.000 2.095 454 F HA -0.223 4.316 4.527 0.020 0.000 0.298 454 F C 2.522 178.245 175.800 -0.128 0.000 1.104 454 F CA 1.749 59.644 58.000 -0.175 0.000 1.232 454 F CB -0.701 38.143 39.000 -0.260 0.000 0.987 454 F HN 0.426 nan 8.300 nan 0.000 0.475 455 H N -0.779 118.354 119.070 0.105 0.000 2.321 455 H HA -0.091 4.479 4.556 0.022 0.000 0.300 455 H C 2.510 177.852 175.328 0.024 0.000 1.087 455 H CA 0.752 56.830 56.048 0.050 0.000 1.319 455 H CB -0.574 29.201 29.762 0.023 0.000 1.379 455 H HN 0.287 nan 8.280 nan 0.000 0.501 456 G N 0.199 109.077 108.800 0.130 0.000 2.470 456 G HA2 -0.204 3.770 3.960 0.023 0.000 0.220 456 G HA3 -0.204 3.770 3.960 0.023 0.000 0.220 456 G C 1.505 176.432 174.900 0.045 0.000 1.121 456 G CA 0.434 45.577 45.100 0.071 0.000 0.766 456 G HN 0.150 nan 8.290 nan 0.000 0.553 457 L N 0.166 121.425 121.223 0.061 0.000 2.068 457 L HA 0.137 4.491 4.340 0.023 0.000 0.204 457 L C 2.963 179.853 176.870 0.034 0.000 1.076 457 L CA 0.959 55.831 54.840 0.052 0.000 0.753 457 L CB -0.365 41.746 42.059 0.087 0.000 0.910 457 L HN 0.095 nan 8.230 nan 0.000 0.439 458 V N -1.251 118.693 119.914 0.049 0.000 2.255 458 V HA 0.074 4.207 4.120 0.023 0.000 0.243 458 V C 1.758 177.833 176.094 -0.031 0.000 1.038 458 V CA 1.676 63.992 62.300 0.026 0.000 1.008 458 V CB -0.808 31.051 31.823 0.060 0.000 0.645 458 V HN 0.538 nan 8.190 nan 0.000 0.449 459 G N -1.997 106.769 108.800 -0.057 0.000 2.673 459 G HA2 0.317 4.291 3.960 0.023 0.000 0.185 459 G HA3 0.317 4.291 3.960 0.023 0.000 0.185 459 G C -0.162 174.490 174.900 -0.415 0.000 1.731 459 G CA -0.117 44.825 45.100 -0.263 0.000 0.788 459 G HN 0.385 nan 8.290 nan 0.000 0.793 463 N N 1.688 120.484 118.700 0.159 0.000 3.254 463 N HA 0.478 5.232 4.740 0.023 0.000 0.308 463 N C -0.920 174.836 175.510 0.410 0.000 1.281 463 N CA 0.245 53.425 53.050 0.217 0.000 1.212 463 N CB 0.065 38.667 38.487 0.191 0.000 1.478 463 N HN 0.231 nan 8.380 nan 0.000 0.548 464 F N 0.000 120.035 119.950 0.141 0.000 2.286 464 F HA 0.000 4.539 4.527 0.020 0.000 0.279 464 F CA 0.000 58.080 58.000 0.134 0.000 1.383 464 F CB 0.000 39.135 39.000 0.225 0.000 1.145 464 F HN 0.000 nan 8.300 nan 0.000 0.574