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_A 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 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.917 68.868 0.081 0.000 0.612 3 H N 1.107 120.020 119.070 -0.261 0.000 2.768 3 H HA 0.764 5.321 4.556 0.002 0.000 0.371 3 H C -1.967 173.104 175.328 -0.428 0.000 1.151 3 H CA -0.617 55.332 56.048 -0.166 0.000 1.165 3 H CB 1.526 31.234 29.762 -0.090 0.000 1.722 3 H HN 0.734 nan 8.280 nan 0.000 0.543 4 Y N 1.710 121.662 120.300 -0.580 0.000 2.553 4 Y HA 0.176 4.727 4.550 0.001 0.000 0.347 4 Y C 0.596 176.298 175.900 -0.330 0.000 1.019 4 Y CA -0.865 57.065 58.100 -0.283 0.000 1.032 4 Y CB 1.756 40.160 38.460 -0.093 0.000 1.284 4 Y HN 0.666 nan 8.280 nan 0.000 0.466 5 D N 0.491 120.933 120.400 0.070 0.000 2.117 5 D HA -0.025 4.617 4.640 0.003 0.000 0.197 5 D C -0.069 176.305 176.300 0.123 0.000 0.987 5 D CA 1.537 55.600 54.000 0.106 0.000 0.829 5 D CB 0.238 41.103 40.800 0.109 0.000 0.961 5 D HN 0.119 nan 8.370 nan 0.000 0.460 6 V N 0.336 120.311 119.914 0.102 0.000 2.789 6 V HA 0.444 4.566 4.120 0.003 0.000 0.311 6 V C -0.299 175.779 176.094 -0.026 0.000 1.073 6 V CA -0.884 61.437 62.300 0.036 0.000 0.921 6 V CB 3.082 34.897 31.823 -0.014 0.000 1.009 6 V HN -0.278 nan 8.190 nan 0.000 0.426 7 V N 3.787 123.611 119.914 -0.150 0.000 2.638 7 V HA 0.565 4.687 4.120 0.003 0.000 0.306 7 V C -0.627 175.314 176.094 -0.254 0.000 1.052 7 V CA -0.563 61.600 62.300 -0.229 0.000 0.885 7 V CB 2.279 33.920 31.823 -0.303 0.000 0.999 7 V HN 0.631 nan 8.190 nan 0.000 0.424 8 V N 5.846 125.636 119.914 -0.206 0.000 2.459 8 V HA 0.478 4.600 4.120 0.003 0.000 0.295 8 V C -0.222 175.750 176.094 -0.204 0.000 1.029 8 V CA -0.592 61.603 62.300 -0.175 0.000 0.874 8 V CB 1.890 33.636 31.823 -0.128 0.000 0.985 8 V HN 0.620 nan 8.190 nan 0.000 0.438 9 L N 4.756 125.857 121.223 -0.203 0.000 2.262 9 L HA 0.762 5.104 4.340 0.003 0.000 0.288 9 L C 0.598 177.314 176.870 -0.257 0.000 1.035 9 L CA 0.144 54.822 54.840 -0.270 0.000 0.820 9 L CB 0.977 42.860 42.059 -0.293 0.000 1.204 9 L HN 1.012 nan 8.230 nan 0.000 0.424 10 G N 2.938 111.558 108.800 -0.300 0.000 2.911 10 G HA2 0.024 3.986 3.960 0.003 0.000 0.686 10 G HA3 0.024 3.986 3.960 0.003 0.000 0.686 10 G C -0.267 174.484 174.900 -0.247 0.000 1.136 10 G CA -0.296 44.637 45.100 -0.279 0.000 0.764 10 G HN 0.878 nan 8.290 nan 0.000 0.626 11 A N 1.468 124.106 122.820 -0.303 0.000 2.713 11 A HA 0.774 5.096 4.320 0.003 0.000 0.296 11 A C 1.404 179.015 177.584 0.044 0.000 1.255 11 A CA 1.167 53.097 52.037 -0.178 0.000 0.955 11 A CB -0.217 18.468 19.000 -0.526 0.000 1.149 11 A HN 2.185 nan 8.150 nan 0.000 0.538 12 G N 0.077 108.878 108.800 0.002 0.000 2.553 12 G HA2 0.397 4.359 3.960 0.003 0.000 0.278 12 G HA3 0.397 4.359 3.960 0.003 0.000 0.278 12 G C -1.230 173.695 174.900 0.041 0.000 1.349 12 G CA -0.960 44.171 45.100 0.051 0.000 1.037 12 G HN 0.112 nan 8.290 nan 0.000 0.508 13 P HA -0.152 nan 4.420 nan 0.000 0.214 13 P C 2.078 179.101 177.300 -0.461 0.000 1.169 13 P CA 2.220 65.159 63.100 -0.269 0.000 0.908 13 P CB -0.109 31.515 31.700 -0.127 0.000 0.791 14 G N -1.003 107.646 108.800 -0.251 0.000 2.422 14 G HA2 -0.193 3.769 3.960 0.003 0.000 0.218 14 G HA3 -0.193 3.769 3.960 0.003 0.000 0.218 14 G C 1.749 176.519 174.900 -0.217 0.000 1.146 14 G CA 1.008 45.978 45.100 -0.216 0.000 0.769 14 G HN 0.388 nan 8.290 nan 0.000 0.547 15 G N 0.773 109.469 108.800 -0.173 0.000 2.552 15 G HA2 -0.247 3.715 3.960 0.003 0.000 0.216 15 G HA3 -0.247 3.715 3.960 0.003 0.000 0.216 15 G C 1.707 176.556 174.900 -0.084 0.000 1.240 15 G CA 1.399 46.429 45.100 -0.117 0.000 0.796 15 G HN 0.633 nan 8.290 nan 0.000 0.568 16 Y N 0.595 120.871 120.300 -0.041 0.000 2.333 16 Y HA 0.074 4.625 4.550 0.002 0.000 0.290 16 Y C 2.368 178.259 175.900 -0.016 0.000 1.144 16 Y CA 0.983 59.078 58.100 -0.008 0.000 1.228 16 Y CB -0.785 37.693 38.460 0.030 0.000 0.985 16 Y HN 0.029 nan 8.280 nan 0.000 0.542 17 V N 1.041 120.636 119.914 -0.533 0.000 2.453 17 V HA -0.184 3.938 4.120 0.003 0.000 0.247 17 V C 2.812 178.820 176.094 -0.144 0.000 1.048 17 V CA 1.466 63.566 62.300 -0.335 0.000 1.049 17 V CB -1.195 30.361 31.823 -0.444 0.000 0.672 17 V HN 0.636 nan 8.190 nan 0.000 0.457 18 A N 0.212 122.944 122.820 -0.146 0.000 1.873 18 A HA -0.099 4.223 4.320 0.003 0.000 0.215 18 A C 2.440 179.984 177.584 -0.067 0.000 1.186 18 A CA 1.962 53.939 52.037 -0.101 0.000 0.616 18 A CB -0.792 18.145 19.000 -0.106 0.000 0.823 18 A HN 0.542 nan 8.150 nan 0.000 0.442 19 A N -0.067 122.728 122.820 -0.042 0.000 1.908 19 A HA -0.110 4.212 4.320 0.003 0.000 0.218 19 A C 2.135 179.717 177.584 -0.003 0.000 1.181 19 A CA 1.570 53.595 52.037 -0.020 0.000 0.627 19 A CB -0.611 18.396 19.000 0.013 0.000 0.818 19 A HN 0.512 nan 8.150 nan 0.000 0.445 20 I N -1.327 119.256 120.570 0.021 0.000 2.142 20 I HA -0.251 3.921 4.170 0.003 0.000 0.240 20 I C 2.711 178.827 176.117 -0.001 0.000 1.078 20 I CA 1.796 63.111 61.300 0.024 0.000 1.343 20 I CB -0.274 37.763 38.000 0.061 0.000 1.046 20 I HN 0.286 nan 8.210 nan 0.000 0.405 21 R N 1.441 121.932 120.500 -0.015 0.000 2.105 21 R HA -0.152 4.190 4.340 0.003 0.000 0.239 21 R C 2.190 178.477 176.300 -0.022 0.000 1.135 21 R CA 1.824 57.912 56.100 -0.020 0.000 0.967 21 R CB -0.656 29.624 30.300 -0.033 0.000 0.861 21 R HN 0.390 nan 8.270 nan 0.000 0.442 22 A N 0.140 122.941 122.820 -0.031 0.000 1.877 22 A HA -0.081 4.241 4.320 0.003 0.000 0.216 22 A C 2.392 179.970 177.584 -0.010 0.000 1.186 22 A CA 1.901 53.921 52.037 -0.029 0.000 0.620 22 A CB -1.195 17.781 19.000 -0.040 0.000 0.822 22 A HN 0.483 nan 8.150 nan 0.000 0.443 23 A N -0.616 122.200 122.820 -0.007 0.000 1.883 23 A HA -0.247 4.075 4.320 0.003 0.000 0.217 23 A C 2.092 179.676 177.584 0.001 0.000 1.186 23 A CA 1.733 53.771 52.037 0.001 0.000 0.624 23 A CB -0.712 18.286 19.000 -0.004 0.000 0.822 23 A HN 0.667 nan 8.150 nan 0.000 0.444 24 Q N -0.665 119.133 119.800 -0.003 0.000 2.234 24 Q HA -0.071 4.271 4.340 0.003 0.000 0.206 24 Q C 1.193 177.194 176.000 0.002 0.000 0.980 24 Q CA 1.070 56.872 55.803 -0.002 0.000 0.869 24 Q CB -0.306 28.431 28.738 -0.002 0.000 0.912 24 Q HN 0.657 nan 8.270 nan 0.000 0.436 25 L N -0.253 120.971 121.223 0.001 0.000 2.653 25 L HA 0.196 4.538 4.340 0.003 0.000 0.232 25 L C 0.760 177.636 176.870 0.010 0.000 1.169 25 L CA 0.002 54.845 54.840 0.004 0.000 0.951 25 L CB -0.069 41.990 42.059 0.000 0.000 1.181 25 L HN 0.271 nan 8.230 nan 0.000 0.460 26 G N 0.971 109.778 108.800 0.012 0.000 2.272 26 G HA2 -0.273 3.689 3.960 0.003 0.000 0.280 26 G HA3 -0.273 3.689 3.960 0.003 0.000 0.280 26 G C -0.151 174.766 174.900 0.028 0.000 1.067 26 G CA -0.069 45.042 45.100 0.019 0.000 0.902 26 G HN 0.273 nan 8.290 nan 0.000 0.500 27 L N 0.444 121.684 121.223 0.029 0.000 2.313 27 L HA 0.528 4.870 4.340 0.003 0.000 0.283 27 L C 0.947 177.855 176.870 0.062 0.000 1.013 27 L CA -0.791 54.075 54.840 0.042 0.000 0.816 27 L CB 2.004 44.079 42.059 0.028 0.000 1.236 27 L HN 0.186 nan 8.230 nan 0.000 0.419 28 S N 1.786 117.544 115.700 0.096 0.000 2.506 28 S HA 0.173 4.645 4.470 0.003 0.000 0.291 28 S C -0.083 174.630 174.600 0.189 0.000 1.230 28 S CA -0.128 58.169 58.200 0.161 0.000 1.107 28 S CB -0.191 63.113 63.200 0.173 0.000 0.942 28 S HN 0.590 nan 8.310 nan 0.000 0.502 29 T N 4.060 118.686 114.554 0.120 0.000 2.887 29 T HA 0.785 5.137 4.350 0.003 0.000 0.288 29 T C -0.607 173.946 174.700 -0.246 0.000 1.021 29 T CA -0.625 61.462 62.100 -0.022 0.000 1.000 29 T CB 1.780 70.628 68.868 -0.034 0.000 1.034 29 T HN 0.713 nan 8.240 nan 0.000 0.467 30 A N 2.237 124.808 122.820 -0.414 0.000 2.449 30 A HA 0.857 5.179 4.320 0.003 0.000 0.302 30 A C -1.295 176.119 177.584 -0.283 0.000 1.048 30 A CA -0.737 50.956 52.037 -0.573 0.000 0.708 30 A CB 1.164 19.413 19.000 -1.252 0.000 1.274 30 A HN 0.918 nan 8.150 nan 0.000 0.410 31 I N 2.350 122.824 120.570 -0.160 0.000 2.466 31 I HA 0.598 4.770 4.170 0.003 0.000 0.289 31 I C -1.411 174.660 176.117 -0.078 0.000 1.026 31 I CA -0.848 60.401 61.300 -0.085 0.000 1.078 31 I CB 1.773 39.797 38.000 0.040 0.000 1.249 31 I HN 0.377 nan 8.210 nan 0.000 0.429 32 V N 6.488 126.292 119.914 -0.183 0.000 2.394 32 V HA 0.561 4.683 4.120 0.003 0.000 0.282 32 V C -0.509 175.360 176.094 -0.374 0.000 1.031 32 V CA -0.324 61.845 62.300 -0.220 0.000 0.881 32 V CB 1.358 33.044 31.823 -0.228 0.000 0.982 32 V HN 0.738 nan 8.190 nan 0.000 0.451 33 E N 7.591 127.514 120.200 -0.462 0.000 2.321 33 E HA 0.474 4.826 4.350 0.003 0.000 0.281 33 E C -2.562 173.790 176.600 -0.413 0.000 0.910 33 E CA -1.278 54.714 56.400 -0.679 0.000 0.770 33 E CB 2.896 31.680 29.700 -1.526 0.000 1.225 33 E HN 0.309 nan 8.360 nan 0.000 0.417 34 P HA 0.187 nan 4.420 nan 0.000 0.251 34 P C 0.347 177.617 177.300 -0.051 0.000 1.198 34 P CA 0.316 63.386 63.100 -0.051 0.000 0.847 34 P CB 1.192 32.907 31.700 0.026 0.000 1.082 35 K N -0.789 119.500 120.400 -0.185 0.000 2.506 35 K HA 0.170 4.492 4.320 0.003 0.000 0.237 35 K C -0.004 176.517 176.600 -0.131 0.000 1.276 35 K CA 0.001 56.155 56.287 -0.221 0.000 0.753 35 K CB 0.272 32.496 32.500 -0.461 0.000 1.627 35 K HN -0.121 nan 8.250 nan 0.000 0.397 36 Y N 0.785 121.026 120.300 -0.098 0.000 2.477 36 Y HA 0.141 4.693 4.550 0.003 0.000 0.349 36 Y C -0.883 174.905 175.900 -0.185 0.000 0.977 36 Y CA -1.199 56.866 58.100 -0.058 0.000 1.214 36 Y CB 0.409 38.861 38.460 -0.013 0.000 1.124 36 Y HN 0.204 nan 8.280 nan 0.000 0.521 37 W N 2.937 124.323 121.300 0.143 0.000 2.387 37 W HA 0.436 5.097 4.660 0.002 0.000 0.310 37 W C 0.833 177.311 176.519 -0.068 0.000 1.181 37 W CA 0.401 57.725 57.345 -0.035 0.000 1.333 37 W CB 1.066 30.414 29.460 -0.186 0.000 1.286 37 W HN 0.867 nan 8.180 nan 0.000 0.455 38 G N 2.245 111.113 108.800 0.114 0.000 2.184 38 G HA2 0.122 4.084 3.960 0.003 0.000 0.206 38 G HA3 0.122 4.084 3.960 0.003 0.000 0.206 38 G C 0.671 175.641 174.900 0.116 0.000 0.995 38 G CA -0.353 44.814 45.100 0.111 0.000 0.651 38 G HN 1.467 nan 8.290 nan 0.000 0.511 39 G N -1.337 107.515 108.800 0.087 0.000 2.601 39 G HA2 -0.065 3.897 3.960 0.003 0.000 0.261 39 G HA3 -0.065 3.897 3.960 0.003 0.000 0.261 39 G C 1.110 176.025 174.900 0.025 0.000 1.289 39 G CA 0.920 46.067 45.100 0.078 0.000 0.920 39 G HN 1.258 nan 8.290 nan 0.000 0.571 40 V N 0.056 119.985 119.914 0.024 0.000 2.427 40 V HA -0.200 3.922 4.120 0.003 0.000 0.248 40 V C 3.098 179.115 176.094 -0.128 0.000 1.051 40 V CA 2.683 64.954 62.300 -0.048 0.000 1.048 40 V CB -0.869 30.954 31.823 0.000 0.000 0.666 40 V HN 1.069 nan 8.190 nan 0.000 0.456 41 c N 0.085 118.625 118.600 -0.099 0.000 2.393 41 c HA -0.176 4.396 4.570 0.003 0.000 0.276 41 c C 2.496 176.533 174.090 -0.089 0.000 1.215 41 c CA 1.359 57.629 56.329 -0.099 0.000 1.743 41 c CB -1.006 41.466 42.510 -0.063 0.000 2.044 41 c HN 0.566 nan 8.230 nan 0.000 0.464 42 L N 0.530 121.715 121.223 -0.063 0.000 2.341 42 L HA 0.037 4.379 4.340 0.003 0.000 0.214 42 L C 2.239 179.045 176.870 -0.107 0.000 1.115 42 L CA 0.893 55.695 54.840 -0.063 0.000 0.820 42 L CB -0.779 41.267 42.059 -0.021 0.000 0.944 42 L HN 0.504 nan 8.230 nan 0.000 0.452 43 N N 0.098 118.685 118.700 -0.188 0.000 2.368 43 N HA -0.012 4.730 4.740 0.003 0.000 0.178 43 N C 1.101 176.460 175.510 -0.251 0.000 1.021 43 N CA 1.460 54.339 53.050 -0.285 0.000 0.875 43 N CB 1.096 39.186 38.487 -0.661 0.000 1.020 43 N HN 0.274 nan 8.380 nan 0.000 0.433 44 V N -3.782 116.005 119.914 -0.213 0.000 3.399 44 V HA 0.591 4.713 4.120 0.003 0.000 0.357 44 V C 0.448 176.573 176.094 0.051 0.000 1.480 44 V CA -0.189 62.102 62.300 -0.016 0.000 1.263 44 V CB 0.511 32.386 31.823 0.087 0.000 1.103 44 V HN 0.111 nan 8.190 nan 0.000 0.533 45 G N -0.219 108.538 108.800 -0.072 0.000 3.244 45 G HA2 0.256 4.218 3.960 0.003 0.000 0.197 45 G HA3 0.256 4.218 3.960 0.003 0.000 0.197 45 G C 0.998 175.827 174.900 -0.118 0.000 1.531 45 G CA 0.665 45.690 45.100 -0.126 0.000 0.747 45 G HN 0.253 nan 8.290 nan 0.000 0.763 46 c N 0.976 119.494 118.600 -0.136 0.000 2.277 46 c HA -0.188 4.383 4.570 0.003 0.000 0.270 46 c C 2.749 176.743 174.090 -0.161 0.000 1.131 46 c CA 0.996 57.237 56.329 -0.146 0.000 1.793 46 c CB -1.466 40.967 42.510 -0.128 0.000 1.882 46 c HN 0.452 nan 8.230 nan 0.000 0.410 47 I N 2.770 123.259 120.570 -0.136 0.000 2.065 47 I HA -0.185 3.987 4.170 0.003 0.000 0.236 47 I C 0.262 176.301 176.117 -0.130 0.000 1.028 47 I CA 2.329 63.550 61.300 -0.131 0.000 1.299 47 I CB -3.083 34.856 38.000 -0.101 0.000 1.015 47 I HN 0.317 nan 8.210 nan 0.000 0.396 48 P HA -0.161 nan 4.420 nan 0.000 0.216 48 P C 1.935 179.167 177.300 -0.114 0.000 1.153 48 P CA 2.615 65.645 63.100 -0.115 0.000 0.858 48 P CB -0.158 31.485 31.700 -0.096 0.000 0.789 49 S N -0.239 115.389 115.700 -0.121 0.000 2.368 49 S HA -0.133 4.338 4.470 0.003 0.000 0.224 49 S C 2.054 176.571 174.600 -0.138 0.000 1.029 49 S CA 1.194 59.299 58.200 -0.158 0.000 0.988 49 S CB -0.842 62.238 63.200 -0.200 0.000 0.838 49 S HN -0.058 nan 8.310 nan 0.000 0.462 50 K N 2.079 122.380 120.400 -0.165 0.000 2.103 50 K HA 0.220 4.542 4.320 0.003 0.000 0.207 50 K C 2.368 178.904 176.600 -0.106 0.000 1.048 50 K CA 1.354 57.532 56.287 -0.181 0.000 0.930 50 K CB -1.071 31.241 32.500 -0.312 0.000 0.716 50 K HN 0.529 nan 8.250 nan 0.000 0.444 51 A N 0.371 123.130 122.820 -0.102 0.000 1.933 51 A HA -0.114 4.208 4.320 0.003 0.000 0.218 51 A C 2.113 179.679 177.584 -0.030 0.000 1.175 51 A CA 1.291 53.286 52.037 -0.070 0.000 0.628 51 A CB -0.601 18.344 19.000 -0.091 0.000 0.814 51 A HN 0.216 nan 8.150 nan 0.000 0.444 52 L N -0.768 120.433 121.223 -0.036 0.000 2.141 52 L HA -0.115 4.227 4.340 0.003 0.000 0.209 52 L C 2.395 179.330 176.870 0.109 0.000 1.094 52 L CA 0.718 55.570 54.840 0.019 0.000 0.763 52 L CB -0.377 41.686 42.059 0.008 0.000 0.908 52 L HN 0.361 nan 8.230 nan 0.000 0.437 53 L N -0.663 120.607 121.223 0.079 0.000 2.201 53 L HA -0.169 4.173 4.340 0.003 0.000 0.212 53 L C 2.735 179.708 176.870 0.172 0.000 1.105 53 L CA 0.559 55.493 54.840 0.156 0.000 0.775 53 L CB -0.327 41.784 42.059 0.085 0.000 0.913 53 L HN 0.210 nan 8.230 nan 0.000 0.440 54 R N 0.771 121.332 120.500 0.100 0.000 2.073 54 R HA -0.113 4.229 4.340 0.003 0.000 0.229 54 R C 1.835 178.214 176.300 0.130 0.000 1.120 54 R CA 1.661 57.817 56.100 0.093 0.000 0.967 54 R CB -0.468 29.857 30.300 0.042 0.000 0.862 54 R HN 0.271 nan 8.270 nan 0.000 0.436 55 N N 0.166 118.958 118.700 0.154 0.000 2.142 55 N HA -0.068 4.674 4.740 0.003 0.000 0.186 55 N C 1.490 177.121 175.510 0.202 0.000 1.023 55 N CA 1.786 54.965 53.050 0.214 0.000 0.852 55 N CB -0.362 38.289 38.487 0.274 0.000 0.998 55 N HN 0.358 nan 8.380 nan 0.000 0.424 56 A N 0.734 123.723 122.820 0.282 0.000 1.972 56 A HA -0.185 4.137 4.320 0.003 0.000 0.219 56 A C 2.072 179.687 177.584 0.051 0.000 1.169 56 A CA 1.378 53.503 52.037 0.146 0.000 0.635 56 A CB -0.522 18.617 19.000 0.230 0.000 0.810 56 A HN 0.362 nan 8.150 nan 0.000 0.446 57 E N -0.148 120.184 120.200 0.220 0.000 2.077 57 E HA -0.156 4.196 4.350 0.003 0.000 0.193 57 E C 1.897 178.568 176.600 0.118 0.000 0.989 57 E CA 1.097 57.646 56.400 0.248 0.000 0.800 57 E CB -0.169 29.656 29.700 0.208 0.000 0.746 57 E HN 0.672 nan 8.360 nan 0.000 0.452 58 L N 0.221 121.483 121.223 0.066 0.000 2.141 58 L HA -0.142 4.200 4.340 0.003 0.000 0.209 58 L C 2.464 179.291 176.870 -0.071 0.000 1.094 58 L CA 0.451 55.334 54.840 0.071 0.000 0.763 58 L CB -0.212 41.944 42.059 0.163 0.000 0.908 58 L HN 0.069 nan 8.230 nan 0.000 0.437 59 V N -0.826 118.791 119.914 -0.495 0.000 2.358 59 V HA -0.324 3.798 4.120 0.003 0.000 0.246 59 V C 2.370 178.288 176.094 -0.294 0.000 1.047 59 V CA 1.935 63.605 62.300 -1.050 0.000 1.035 59 V CB -0.807 30.224 31.823 -1.319 0.000 0.658 59 V HN 0.543 nan 8.190 nan 0.000 0.452 60 H N -0.415 118.494 119.070 -0.268 0.000 2.357 60 H HA -0.091 4.466 4.556 0.003 0.000 0.301 60 H C 2.404 177.726 175.328 -0.009 0.000 1.082 60 H CA 1.611 57.571 56.048 -0.146 0.000 1.342 60 H CB 0.139 29.828 29.762 -0.122 0.000 1.389 60 H HN 0.335 nan 8.280 nan 0.000 0.511 61 I N 0.196 120.809 120.570 0.072 0.000 2.163 61 I HA -0.294 3.878 4.170 0.003 0.000 0.243 61 I C 2.287 178.518 176.117 0.189 0.000 1.085 61 I CA 1.227 62.579 61.300 0.087 0.000 1.347 61 I CB -0.300 37.764 38.000 0.106 0.000 1.044 61 I HN 0.279 nan 8.210 nan 0.000 0.408 62 F N 1.895 121.911 119.950 0.109 0.000 2.053 62 F HA -0.250 4.279 4.527 0.003 0.000 0.292 62 F C 2.888 178.765 175.800 0.129 0.000 1.125 62 F CA 2.146 60.245 58.000 0.164 0.000 1.193 62 F CB -0.891 38.281 39.000 0.286 0.000 0.996 62 F HN 0.114 nan 8.300 nan 0.000 0.470 63 T N -1.620 112.973 114.554 0.064 0.000 2.822 63 T HA -0.287 4.065 4.350 0.003 0.000 0.270 63 T C 1.909 176.532 174.700 -0.127 0.000 1.064 63 T CA 1.923 63.972 62.100 -0.085 0.000 1.131 63 T CB -0.557 68.347 68.868 0.061 0.000 0.858 63 T HN 0.507 nan 8.240 nan 0.000 0.483 64 K N 0.339 120.713 120.400 -0.043 0.000 2.329 64 K HA 0.069 4.391 4.320 0.003 0.000 0.198 64 K C 0.922 177.477 176.600 -0.076 0.000 1.085 64 K CA 0.652 56.923 56.287 -0.026 0.000 0.961 64 K CB 0.681 33.232 32.500 0.085 0.000 0.971 64 K HN 0.203 nan 8.250 nan 0.000 0.502 65 D N 0.576 120.945 120.400 -0.052 0.000 2.431 65 D HA 0.149 4.791 4.640 0.003 0.000 0.213 65 D C 1.192 177.499 176.300 0.011 0.000 1.130 65 D CA 0.217 54.183 54.000 -0.058 0.000 0.834 65 D CB 1.105 41.898 40.800 -0.013 0.000 0.985 65 D HN 0.250 nan 8.370 nan 0.000 0.504 66 A N 1.588 124.349 122.820 -0.098 0.000 1.884 66 A HA -0.292 4.030 4.320 0.003 0.000 0.219 66 A C 2.122 179.702 177.584 -0.006 0.000 1.197 66 A CA 1.704 53.678 52.037 -0.106 0.000 0.637 66 A CB -0.141 18.469 19.000 -0.650 0.000 0.827 66 A HN -0.007 nan 8.150 nan 0.000 0.450 67 K N -0.351 119.999 120.400 -0.083 0.000 2.103 67 K HA 0.189 4.511 4.320 0.003 0.000 0.204 67 K C 2.109 178.671 176.600 -0.064 0.000 1.052 67 K CA 1.169 57.426 56.287 -0.050 0.000 0.945 67 K CB -0.669 31.790 32.500 -0.067 0.000 0.722 67 K HN 0.440 nan 8.250 nan 0.000 0.443 68 A N -0.531 122.200 122.820 -0.150 0.000 2.024 68 A HA -0.104 4.218 4.320 0.003 0.000 0.220 68 A C 1.602 178.986 177.584 -0.333 0.000 1.164 68 A CA 1.218 53.084 52.037 -0.284 0.000 0.643 68 A CB -0.621 18.109 19.000 -0.449 0.000 0.806 68 A HN 0.315 nan 8.150 nan 0.000 0.451 69 F N -1.277 118.665 119.950 -0.014 0.000 2.695 69 F HA 0.349 4.878 4.527 0.003 0.000 0.303 69 F C 1.711 177.519 175.800 0.013 0.000 1.091 69 F CA 0.534 58.536 58.000 0.003 0.000 1.300 69 F CB 0.484 39.493 39.000 0.015 0.000 1.071 69 F HN 0.350 nan 8.300 nan 0.000 0.578 70 G N 1.708 110.591 108.800 0.138 0.000 2.147 70 G HA2 -0.308 3.654 3.960 0.003 0.000 0.244 70 G HA3 -0.308 3.654 3.960 0.003 0.000 0.244 70 G C 0.074 175.042 174.900 0.113 0.000 1.005 70 G CA -0.274 44.885 45.100 0.098 0.000 0.713 70 G HN 0.319 nan 8.290 nan 0.000 0.515 71 I N 1.419 122.077 120.570 0.147 0.000 2.352 71 I HA 0.462 4.634 4.170 0.003 0.000 0.290 71 I C 0.618 176.824 176.117 0.148 0.000 1.036 71 I CA -0.130 61.272 61.300 0.170 0.000 1.336 71 I CB 1.609 39.766 38.000 0.262 0.000 1.407 71 I HN 0.139 nan 8.210 nan 0.000 0.497 72 S N 4.400 120.179 115.700 0.131 0.000 2.503 72 S HA 0.924 5.396 4.470 0.003 0.000 0.301 72 S C -0.232 174.448 174.600 0.134 0.000 1.087 72 S CA 0.039 58.306 58.200 0.112 0.000 1.042 72 S CB 1.465 64.706 63.200 0.069 0.000 1.043 72 S HN 1.046 nan 8.310 nan 0.000 0.489 73 G N 3.054 111.942 108.800 0.145 0.000 2.355 73 G HA2 0.112 4.074 3.960 0.003 0.000 0.619 73 G HA3 0.112 4.074 3.960 0.003 0.000 0.619 73 G C -1.956 173.071 174.900 0.212 0.000 1.337 73 G CA -0.932 44.246 45.100 0.131 0.000 0.993 73 G HN 0.672 nan 8.290 nan 0.000 0.599 74 E N -0.525 119.752 120.200 0.128 0.000 2.165 74 E HA 0.569 4.921 4.350 0.003 0.000 0.266 74 E C 0.216 176.805 176.600 -0.017 0.000 0.889 74 E CA -0.941 55.546 56.400 0.145 0.000 0.756 74 E CB 2.611 32.372 29.700 0.101 0.000 1.131 74 E HN 1.123 nan 8.360 nan 0.000 0.411 75 V N -0.100 119.719 119.914 -0.158 0.000 3.113 75 V HA 0.772 4.894 4.120 0.003 0.000 0.316 75 V C -0.401 175.515 176.094 -0.297 0.000 1.125 75 V CA -0.469 61.598 62.300 -0.388 0.000 1.026 75 V CB 2.159 33.491 31.823 -0.818 0.000 1.080 75 V HN 0.581 nan 8.190 nan 0.000 0.444 76 T N 2.308 116.653 114.554 -0.349 0.000 2.886 76 T HA 0.700 5.052 4.350 0.003 0.000 0.292 76 T C -1.206 173.322 174.700 -0.286 0.000 1.012 76 T CA 0.054 62.056 62.100 -0.163 0.000 0.982 76 T CB 1.245 70.088 68.868 -0.042 0.000 1.018 76 T HN 0.530 nan 8.240 nan 0.000 0.451 77 F N 1.982 121.929 119.950 -0.006 0.000 2.427 77 F HA 0.409 4.938 4.527 0.003 0.000 0.346 77 F C 0.527 176.454 175.800 0.211 0.000 1.120 77 F CA -1.194 56.847 58.000 0.069 0.000 1.033 77 F CB 1.069 40.076 39.000 0.010 0.000 1.126 77 F HN 0.428 nan 8.300 nan 0.000 0.462 78 D N 2.574 123.172 120.400 0.330 0.000 2.428 78 D HA 0.031 4.673 4.640 0.003 0.000 0.221 78 D C 0.800 177.280 176.300 0.300 0.000 1.123 78 D CA -0.221 53.946 54.000 0.277 0.000 0.869 78 D CB 0.238 41.118 40.800 0.134 0.000 1.032 78 D HN 0.506 nan 8.370 nan 0.000 0.506 79 Y N 3.533 123.957 120.300 0.205 0.000 2.241 79 Y HA -0.115 4.438 4.550 0.003 0.000 0.286 79 Y C 2.064 177.940 175.900 -0.040 0.000 1.166 79 Y CA 2.189 60.202 58.100 -0.146 0.000 1.203 79 Y CB -0.147 38.087 38.460 -0.376 0.000 0.977 79 Y HN 0.507 nan 8.280 nan 0.000 0.529 80 G N 0.531 109.348 108.800 0.028 0.000 2.442 80 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 80 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 80 G C 1.551 176.443 174.900 -0.014 0.000 1.141 80 G CA 1.264 46.360 45.100 -0.007 0.000 0.763 80 G HN 0.400 nan 8.290 nan 0.000 0.554 81 I N 1.665 122.230 120.570 -0.009 0.000 2.353 81 I HA -0.037 4.135 4.170 0.003 0.000 0.248 81 I C 3.213 179.292 176.117 -0.062 0.000 1.119 81 I CA 1.002 62.299 61.300 -0.006 0.000 1.417 81 I CB -1.292 36.723 38.000 0.025 0.000 1.078 81 I HN 0.257 nan 8.210 nan 0.000 0.421 82 A N 0.238 122.977 122.820 -0.134 0.000 1.902 82 A HA -0.282 4.040 4.320 0.003 0.000 0.217 82 A C 2.377 179.781 177.584 -0.300 0.000 1.181 82 A CA 1.519 53.434 52.037 -0.204 0.000 0.623 82 A CB -1.121 17.704 19.000 -0.292 0.000 0.818 82 A HN 0.475 nan 8.150 nan 0.000 0.443 83 Y N 1.337 121.298 120.300 -0.566 0.000 2.145 83 Y HA -0.232 4.320 4.550 0.004 0.000 0.286 83 Y C 1.795 177.573 175.900 -0.202 0.000 1.145 83 Y CA 2.112 59.959 58.100 -0.423 0.000 1.148 83 Y CB -0.230 37.992 38.460 -0.398 0.000 0.981 83 Y HN 0.355 nan 8.280 nan 0.000 0.507 84 D N -0.009 120.330 120.400 -0.102 0.000 2.149 84 D HA -0.186 4.456 4.640 0.003 0.000 0.198 84 D C 2.214 178.404 176.300 -0.184 0.000 0.990 84 D CA 1.373 55.294 54.000 -0.131 0.000 0.839 84 D CB -0.394 40.405 40.800 -0.002 0.000 0.948 84 D HN 0.391 nan 8.370 nan 0.000 0.460 85 R N 0.729 121.136 120.500 -0.155 0.000 2.075 85 R HA -0.115 4.227 4.340 0.003 0.000 0.232 85 R C 2.318 178.518 176.300 -0.166 0.000 1.126 85 R CA 1.561 57.584 56.100 -0.128 0.000 0.963 85 R CB -0.030 30.218 30.300 -0.087 0.000 0.858 85 R HN 0.214 nan 8.270 nan 0.000 0.435 86 S N 0.344 115.909 115.700 -0.224 0.000 2.383 86 S HA -0.123 4.349 4.470 0.003 0.000 0.229 86 S C 1.870 176.323 174.600 -0.245 0.000 1.030 86 S CA 0.688 58.754 58.200 -0.224 0.000 1.002 86 S CB -0.227 62.828 63.200 -0.242 0.000 0.829 86 S HN 0.268 nan 8.310 nan 0.000 0.467 87 R N 1.507 121.803 120.500 -0.341 0.000 2.090 87 R HA 0.211 4.553 4.340 0.003 0.000 0.228 87 R C 2.336 178.540 176.300 -0.160 0.000 1.110 87 R CA 1.365 57.298 56.100 -0.277 0.000 0.973 87 R CB -0.885 29.206 30.300 -0.349 0.000 0.869 87 R HN 0.525 nan 8.270 nan 0.000 0.440 88 K N 0.392 120.705 120.400 -0.144 0.000 2.057 88 K HA -0.048 4.274 4.320 0.003 0.000 0.206 88 K C 1.980 178.528 176.600 -0.086 0.000 1.050 88 K CA 0.985 57.215 56.287 -0.094 0.000 0.935 88 K CB 0.027 32.478 32.500 -0.082 0.000 0.715 88 K HN -0.100 nan 8.250 nan 0.000 0.439 89 V N 0.906 120.761 119.914 -0.098 0.000 2.407 89 V HA -0.261 3.861 4.120 0.003 0.000 0.248 89 V C 2.238 178.283 176.094 -0.082 0.000 1.055 89 V CA 1.992 64.240 62.300 -0.086 0.000 1.049 89 V CB -0.658 31.109 31.823 -0.093 0.000 0.662 89 V HN 0.430 nan 8.190 nan 0.000 0.455 90 A N 1.072 123.836 122.820 -0.094 0.000 1.841 90 A HA -0.244 4.078 4.320 0.003 0.000 0.214 90 A C 2.261 179.812 177.584 -0.054 0.000 1.195 90 A CA 1.736 53.724 52.037 -0.082 0.000 0.611 90 A CB -0.630 18.311 19.000 -0.099 0.000 0.835 90 A HN 0.746 nan 8.150 nan 0.000 0.443 91 E N -0.281 119.890 120.200 -0.048 0.000 2.171 91 E HA -0.092 4.260 4.350 0.003 0.000 0.197 91 E C 1.814 178.404 176.600 -0.017 0.000 0.997 91 E CA 1.309 57.700 56.400 -0.016 0.000 0.810 91 E CB -0.729 28.961 29.700 -0.015 0.000 0.738 91 E HN 0.423 nan 8.360 nan 0.000 0.467 92 G N 1.088 109.865 108.800 -0.038 0.000 2.418 92 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 92 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 92 G C 1.803 176.679 174.900 -0.041 0.000 1.158 92 G CA 0.484 45.559 45.100 -0.042 0.000 0.771 92 G HN 0.047 nan 8.290 nan 0.000 0.545 93 R N -0.013 120.460 120.500 -0.044 0.000 2.075 93 R HA -0.009 4.333 4.340 0.003 0.000 0.232 93 R C 2.761 179.026 176.300 -0.057 0.000 1.126 93 R CA 1.014 57.086 56.100 -0.047 0.000 0.963 93 R CB -0.846 29.427 30.300 -0.045 0.000 0.858 93 R HN 0.337 nan 8.270 nan 0.000 0.435 94 V N 1.188 121.081 119.914 -0.035 0.000 2.255 94 V HA -0.274 3.848 4.120 0.003 0.000 0.247 94 V C 2.579 178.664 176.094 -0.014 0.000 1.051 94 V CA 2.040 64.327 62.300 -0.022 0.000 1.018 94 V CB -0.967 30.889 31.823 0.055 0.000 0.641 94 V HN 0.366 nan 8.190 nan 0.000 0.445 95 A N 0.490 123.335 122.820 0.042 0.000 1.948 95 A HA -0.186 4.136 4.320 0.003 0.000 0.220 95 A C 2.394 180.013 177.584 0.059 0.000 1.177 95 A CA 2.181 54.268 52.037 0.083 0.000 0.636 95 A CB -1.287 17.733 19.000 0.034 0.000 0.815 95 A HN 0.585 nan 8.150 nan 0.000 0.449 96 G N -0.721 108.079 108.800 -0.000 0.000 2.422 96 G HA2 -0.083 3.879 3.960 0.003 0.000 0.218 96 G HA3 -0.083 3.879 3.960 0.003 0.000 0.218 96 G C 1.490 176.397 174.900 0.012 0.000 1.146 96 G CA 1.153 46.267 45.100 0.023 0.000 0.769 96 G HN 0.336 nan 8.290 nan 0.000 0.547 97 V N 0.762 120.573 119.914 -0.172 0.000 2.255 97 V HA -0.239 3.883 4.120 0.003 0.000 0.247 97 V C 2.577 178.512 176.094 -0.264 0.000 1.051 97 V CA 2.002 64.070 62.300 -0.386 0.000 1.018 97 V CB -0.721 30.766 31.823 -0.559 0.000 0.641 97 V HN 0.439 nan 8.190 nan 0.000 0.445 98 H N -1.237 117.756 119.070 -0.128 0.000 2.387 98 H HA -0.192 4.366 4.556 0.003 0.000 0.299 98 H C 2.158 177.441 175.328 -0.076 0.000 1.099 98 H CA 2.110 58.056 56.048 -0.170 0.000 1.315 98 H CB -0.470 29.180 29.762 -0.186 0.000 1.380 98 H HN 0.508 nan 8.280 nan 0.000 0.513 99 F N 1.544 121.485 119.950 -0.015 0.000 2.095 99 F HA -0.118 4.412 4.527 0.005 0.000 0.298 99 F C 1.192 176.972 175.800 -0.033 0.000 1.104 99 F CA 0.683 58.667 58.000 -0.026 0.000 1.232 99 F CB -0.613 38.368 39.000 -0.031 0.000 0.987 99 F HN -0.105 nan 8.300 nan 0.000 0.475 103 K N 1.021 121.206 120.400 -0.358 0.000 2.113 103 K HA -0.050 4.272 4.320 0.003 0.000 0.208 103 K C 0.806 177.292 176.600 -0.191 0.000 1.047 103 K CA 1.853 57.925 56.287 -0.359 0.000 0.928 103 K CB -0.021 32.109 32.500 -0.617 0.000 0.716 103 K HN 0.154 nan 8.250 nan 0.000 0.446 104 N N 0.844 119.453 118.700 -0.152 0.000 2.268 104 N HA -0.003 4.739 4.740 0.003 0.000 0.204 104 N C -0.654 174.826 175.510 -0.050 0.000 1.124 104 N CA 0.182 53.183 53.050 -0.080 0.000 0.838 104 N CB 0.765 39.218 38.487 -0.057 0.000 0.994 104 N HN 0.071 nan 8.380 nan 0.000 0.489 105 K N 0.602 120.967 120.400 -0.058 0.000 3.096 105 K HA -0.166 4.156 4.320 0.003 0.000 0.266 105 K C -0.356 176.240 176.600 -0.007 0.000 1.043 105 K CA 0.536 56.808 56.287 -0.025 0.000 0.758 105 K CB -1.867 30.630 32.500 -0.007 0.000 1.260 105 K HN 0.397 nan 8.250 nan 0.000 0.481 106 I N 1.090 121.645 120.570 -0.025 0.000 2.365 106 I HA 0.057 4.229 4.170 0.003 0.000 0.291 106 I C 0.916 177.014 176.117 -0.032 0.000 1.004 106 I CA -0.347 60.938 61.300 -0.026 0.000 1.311 106 I CB 1.338 39.325 38.000 -0.021 0.000 1.401 106 I HN -0.101 nan 8.210 nan 0.000 0.491 107 T N 5.984 120.501 114.554 -0.063 0.000 2.761 107 T HA 0.141 4.493 4.350 0.003 0.000 0.296 107 T C -0.015 174.650 174.700 -0.058 0.000 0.934 107 T CA -0.363 61.702 62.100 -0.058 0.000 1.091 107 T CB 0.071 68.880 68.868 -0.099 0.000 0.896 107 T HN 0.469 nan 8.240 nan 0.000 0.515 108 E N 3.013 123.216 120.200 0.005 0.000 2.200 108 E HA 0.315 4.667 4.350 0.003 0.000 0.283 108 E C -0.381 176.281 176.600 0.103 0.000 1.015 108 E CA -0.291 56.139 56.400 0.051 0.000 0.819 108 E CB 1.002 30.639 29.700 -0.106 0.000 1.081 108 E HN 0.545 nan 8.360 nan 0.000 0.397 109 I N 4.114 124.743 120.570 0.099 0.000 2.390 109 I HA 0.119 4.291 4.170 0.003 0.000 0.283 109 I C -0.130 176.037 176.117 0.083 0.000 1.016 109 I CA -0.568 60.793 61.300 0.102 0.000 1.151 109 I CB 0.671 38.690 38.000 0.031 0.000 1.293 109 I HN 0.405 nan 8.210 nan 0.000 0.458 110 H N 6.108 125.313 119.070 0.226 0.000 3.109 110 H HA 0.480 5.038 4.556 0.003 0.000 0.266 110 H C 0.476 175.881 175.328 0.127 0.000 1.334 110 H CA 0.012 56.205 56.048 0.241 0.000 1.456 110 H CB 0.550 30.454 29.762 0.237 0.000 1.587 110 H HN 0.879 nan 8.280 nan 0.000 0.500 111 G N 1.881 110.753 108.800 0.120 0.000 2.322 111 G HA2 0.071 4.033 3.960 0.003 0.000 0.295 111 G HA3 0.071 4.033 3.960 0.003 0.000 0.295 111 G C -2.257 172.677 174.900 0.057 0.000 1.369 111 G CA -0.962 44.198 45.100 0.100 0.000 0.821 111 G HN 0.357 nan 8.290 nan 0.000 0.536 112 Y N 1.035 121.304 120.300 -0.052 0.000 2.326 112 Y HA 0.581 5.133 4.550 0.004 0.000 0.337 112 Y C 0.742 176.588 175.900 -0.090 0.000 1.023 112 Y CA 0.320 58.367 58.100 -0.088 0.000 1.143 112 Y CB 1.393 39.817 38.460 -0.061 0.000 1.183 112 Y HN 0.733 nan 8.280 nan 0.000 0.485 113 G N 3.245 111.696 108.800 -0.583 0.000 2.400 113 G HA2 0.542 4.504 3.960 0.003 0.000 0.301 113 G HA3 0.542 4.504 3.960 0.003 0.000 0.301 113 G C -1.192 173.420 174.900 -0.480 0.000 1.154 113 G CA -0.500 44.327 45.100 -0.455 0.000 0.852 113 G HN 0.596 nan 8.290 nan 0.000 0.511 114 T N 1.155 115.564 114.554 -0.242 0.000 2.971 114 T HA 0.395 4.747 4.350 0.003 0.000 0.304 114 T C -0.670 173.980 174.700 -0.084 0.000 1.038 114 T CA -0.282 61.780 62.100 -0.065 0.000 1.007 114 T CB 1.092 70.032 68.868 0.120 0.000 1.055 114 T HN 0.309 nan 8.240 nan 0.000 0.451 115 F N 1.310 121.354 119.950 0.155 0.000 2.410 115 F HA 0.536 5.064 4.527 0.002 0.000 0.334 115 F C 1.285 177.148 175.800 0.105 0.000 1.134 115 F CA -0.292 57.797 58.000 0.148 0.000 1.227 115 F CB 0.921 40.009 39.000 0.147 0.000 1.194 115 F HN 0.745 nan 8.300 nan 0.000 0.571 116 A N 0.387 123.392 122.820 0.308 0.000 2.048 116 A HA 0.247 4.569 4.320 0.003 0.000 0.197 116 A C -0.095 177.576 177.584 0.146 0.000 1.486 116 A CA 0.263 52.406 52.037 0.176 0.000 1.029 116 A CB 0.181 19.256 19.000 0.124 0.000 1.101 116 A HN 0.636 nan 8.150 nan 0.000 0.470 117 D N -3.021 117.482 120.400 0.172 0.000 2.732 117 D HA 0.653 5.295 4.640 0.003 0.000 0.292 117 D C 0.669 177.048 176.300 0.131 0.000 1.135 117 D CA 0.314 54.377 54.000 0.104 0.000 1.071 117 D CB 1.673 42.502 40.800 0.047 0.000 1.457 117 D HN 0.027 nan 8.370 nan 0.000 0.547 118 A N -0.043 122.831 122.820 0.091 0.000 2.208 118 A HA 0.043 4.365 4.320 0.003 0.000 0.209 118 A C 0.740 178.477 177.584 0.254 0.000 1.161 118 A CA 0.941 53.063 52.037 0.141 0.000 0.782 118 A CB -0.302 18.800 19.000 0.170 0.000 0.816 118 A HN 0.453 nan 8.150 nan 0.000 0.477 119 N N -1.366 117.294 118.700 -0.066 0.000 2.184 119 N HA 0.144 4.886 4.740 0.003 0.000 0.234 119 N C -1.033 173.907 175.510 -0.950 0.000 1.282 119 N CA 0.147 52.786 53.050 -0.686 0.000 0.877 119 N CB 1.224 39.519 38.487 -0.319 0.000 1.184 119 N HN 0.103 nan 8.380 nan 0.000 0.510 120 T N 0.658 114.998 114.554 -0.356 0.000 2.848 120 T HA 0.519 4.870 4.350 0.003 0.000 0.285 120 T C -1.392 173.442 174.700 0.222 0.000 0.995 120 T CA -0.452 61.600 62.100 -0.081 0.000 0.970 120 T CB 2.077 70.948 68.868 0.005 0.000 0.976 120 T HN -0.087 nan 8.240 nan 0.000 0.441 121 L N 3.741 125.119 121.223 0.258 0.000 2.356 121 L HA 0.663 5.005 4.340 0.003 0.000 0.277 121 L C -1.666 175.256 176.870 0.087 0.000 0.996 121 L CA -0.830 54.122 54.840 0.186 0.000 0.822 121 L CB 1.197 43.368 42.059 0.187 0.000 1.256 121 L HN 0.448 nan 8.230 nan 0.000 0.413 122 L N 5.852 127.100 121.223 0.041 0.000 2.276 122 L HA 0.559 4.901 4.340 0.003 0.000 0.286 122 L C -0.495 176.385 176.870 0.016 0.000 1.061 122 L CA -0.133 54.734 54.840 0.047 0.000 0.807 122 L CB 1.644 43.742 42.059 0.064 0.000 1.177 122 L HN 0.321 nan 8.230 nan 0.000 0.429 123 V N 2.625 122.561 119.914 0.036 0.000 2.448 123 V HA 0.341 4.463 4.120 0.003 0.000 0.295 123 V C -0.398 175.735 176.094 0.065 0.000 1.025 123 V CA -0.852 61.466 62.300 0.030 0.000 0.859 123 V CB 1.780 33.620 31.823 0.028 0.000 0.988 123 V HN 0.579 nan 8.190 nan 0.000 0.431 124 D N 5.341 125.796 120.400 0.092 0.000 2.494 124 D HA 0.303 4.945 4.640 0.003 0.000 0.217 124 D C 0.185 176.543 176.300 0.096 0.000 1.153 124 D CA -0.026 54.034 54.000 0.099 0.000 0.954 124 D CB 1.103 41.978 40.800 0.125 0.000 1.034 124 D HN 0.396 nan 8.370 nan 0.000 0.518 125 L N 2.234 123.508 121.223 0.085 0.000 2.543 125 L HA -0.058 4.284 4.340 0.003 0.000 0.285 125 L C 1.759 178.683 176.870 0.090 0.000 1.236 125 L CA -0.262 54.636 54.840 0.096 0.000 0.871 125 L CB 0.296 42.407 42.059 0.087 0.000 1.121 125 L HN 0.162 nan 8.230 nan 0.000 0.501 126 N N 1.636 120.402 118.700 0.110 0.000 2.453 126 N HA -0.146 4.596 4.740 0.003 0.000 0.183 126 N C 1.015 176.561 175.510 0.060 0.000 1.041 126 N CA 0.950 54.054 53.050 0.089 0.000 0.900 126 N CB -0.241 38.318 38.487 0.120 0.000 0.961 126 N HN 0.656 nan 8.380 nan 0.000 0.443 127 D N -1.125 119.309 120.400 0.057 0.000 2.328 127 D HA 0.108 4.750 4.640 0.003 0.000 0.226 127 D C 1.242 177.561 176.300 0.032 0.000 1.066 127 D CA 0.524 54.546 54.000 0.035 0.000 0.861 127 D CB -0.240 40.577 40.800 0.029 0.000 0.912 127 D HN 0.231 nan 8.370 nan 0.000 0.521 128 G N -0.660 108.163 108.800 0.037 0.000 2.234 128 G HA2 -0.188 3.774 3.960 0.003 0.000 0.235 128 G HA3 -0.188 3.774 3.960 0.003 0.000 0.235 128 G C 0.745 175.666 174.900 0.035 0.000 0.997 128 G CA 0.047 45.166 45.100 0.031 0.000 0.623 128 G HN 0.780 nan 8.290 nan 0.000 0.514 129 G N -0.732 108.093 108.800 0.042 0.000 2.683 129 G HA2 0.519 4.481 3.960 0.003 0.000 0.260 129 G HA3 0.519 4.481 3.960 0.003 0.000 0.260 129 G C -0.129 174.801 174.900 0.050 0.000 1.238 129 G CA 0.990 46.116 45.100 0.044 0.000 0.934 129 G HN 0.933 nan 8.290 nan 0.000 0.534 130 T N 0.900 115.484 114.554 0.050 0.000 3.313 130 T HA 0.398 4.750 4.350 0.003 0.000 0.333 130 T C -0.793 173.940 174.700 0.055 0.000 0.904 130 T CA -0.383 61.749 62.100 0.054 0.000 1.079 130 T CB 1.461 70.358 68.868 0.048 0.000 1.017 130 T HN 0.471 nan 8.240 nan 0.000 0.471 131 E N 1.575 121.812 120.200 0.062 0.000 2.299 131 E HA 0.792 5.144 4.350 0.003 0.000 0.260 131 E C -0.379 176.263 176.600 0.071 0.000 0.944 131 E CA -0.584 55.856 56.400 0.066 0.000 0.815 131 E CB 1.470 31.214 29.700 0.074 0.000 1.252 131 E HN 0.568 nan 8.360 nan 0.000 0.418 132 S N -0.385 115.361 115.700 0.076 0.000 2.566 132 S HA 0.828 5.300 4.470 0.003 0.000 0.298 132 S C -1.076 173.591 174.600 0.112 0.000 1.083 132 S CA -0.708 57.544 58.200 0.085 0.000 0.978 132 S CB 1.275 64.519 63.200 0.073 0.000 1.073 132 S HN 0.194 nan 8.310 nan 0.000 0.491 133 V N 2.062 122.061 119.914 0.142 0.000 2.686 133 V HA 0.662 4.784 4.120 0.003 0.000 0.306 133 V C 0.285 176.513 176.094 0.222 0.000 1.065 133 V CA -0.599 61.821 62.300 0.201 0.000 0.894 133 V CB 1.677 33.651 31.823 0.252 0.000 1.004 133 V HN 1.172 nan 8.190 nan 0.000 0.424 134 T N 1.109 115.786 114.554 0.204 0.000 2.944 134 T HA 0.932 5.284 4.350 0.003 0.000 0.284 134 T C -0.708 174.099 174.700 0.177 0.000 1.010 134 T CA -0.517 61.658 62.100 0.125 0.000 1.025 134 T CB 1.842 70.834 68.868 0.207 0.000 1.079 134 T HN 1.002 nan 8.240 nan 0.000 0.516 135 F N -1.555 118.499 119.950 0.172 0.000 2.693 135 F HA 0.585 5.114 4.527 0.002 0.000 0.309 135 F C -0.303 175.620 175.800 0.205 0.000 1.129 135 F CA -1.355 56.654 58.000 0.016 0.000 0.948 135 F CB 0.598 39.648 39.000 0.084 0.000 1.315 135 F HN 0.425 nan 8.300 nan 0.000 0.447 136 D N -0.028 120.629 120.400 0.428 0.000 2.301 136 D HA 0.115 4.756 4.640 0.003 0.000 0.206 136 D C -0.354 176.232 176.300 0.477 0.000 0.979 136 D CA 0.969 55.172 54.000 0.340 0.000 0.874 136 D CB 0.292 41.245 40.800 0.255 0.000 0.968 136 D HN 0.444 nan 8.370 nan 0.000 0.510 137 N N -0.333 118.695 118.700 0.546 0.000 2.329 137 N HA 0.566 5.308 4.740 0.003 0.000 0.282 137 N C -1.338 174.248 175.510 0.126 0.000 1.198 137 N CA -0.441 52.878 53.050 0.449 0.000 0.790 137 N CB 2.898 41.542 38.487 0.261 0.000 1.579 137 N HN -0.119 nan 8.380 nan 0.000 0.475 138 A N 1.066 123.883 122.820 -0.006 0.000 2.449 138 A HA 0.759 5.081 4.320 0.003 0.000 0.302 138 A C -1.091 176.469 177.584 -0.040 0.000 1.048 138 A CA -0.554 51.298 52.037 -0.308 0.000 0.708 138 A CB 1.052 19.682 19.000 -0.616 0.000 1.274 138 A HN 0.578 nan 8.150 nan 0.000 0.410 139 I N 2.893 123.417 120.570 -0.078 0.000 2.420 139 I HA 0.296 4.468 4.170 0.003 0.000 0.282 139 I C -0.818 175.289 176.117 -0.016 0.000 1.019 139 I CA -0.194 61.101 61.300 -0.008 0.000 1.130 139 I CB 1.410 39.370 38.000 -0.066 0.000 1.262 139 I HN 0.501 nan 8.210 nan 0.000 0.454 140 I N 6.032 126.628 120.570 0.044 0.000 2.322 140 I HA 0.348 4.520 4.170 0.003 0.000 0.292 140 I C 0.652 176.772 176.117 0.005 0.000 1.060 140 I CA 0.063 61.394 61.300 0.051 0.000 1.309 140 I CB 1.067 39.153 38.000 0.143 0.000 1.415 140 I HN 0.663 nan 8.210 nan 0.000 0.492 141 A N 3.861 126.648 122.820 -0.054 0.000 3.253 141 A HA 0.281 4.603 4.320 0.003 0.000 0.290 141 A C 0.830 178.355 177.584 -0.098 0.000 0.950 141 A CA -0.425 51.573 52.037 -0.065 0.000 0.986 141 A CB -0.312 18.638 19.000 -0.084 0.000 1.104 141 A HN 0.738 nan 8.150 nan 0.000 0.481 142 T N -2.304 112.194 114.554 -0.094 0.000 3.219 142 T HA 0.434 4.786 4.350 0.003 0.000 0.249 142 T C 1.303 175.975 174.700 -0.046 0.000 1.099 142 T CA 0.817 62.834 62.100 -0.138 0.000 0.988 142 T CB -0.452 68.249 68.868 -0.278 0.000 0.999 142 T HN 1.949 nan 8.240 nan 0.000 0.550 143 G N 1.354 110.142 108.800 -0.020 0.000 2.578 143 G HA2 -0.150 3.812 3.960 0.003 0.000 0.275 143 G HA3 -0.150 3.812 3.960 0.003 0.000 0.275 143 G C -0.166 174.768 174.900 0.057 0.000 1.271 143 G CA -0.093 45.012 45.100 0.008 0.000 0.941 143 G HN 0.813 nan 8.290 nan 0.000 0.564 144 S N -1.781 113.972 115.700 0.088 0.000 2.806 144 S HA 0.884 5.356 4.470 0.003 0.000 0.306 144 S C -0.400 174.351 174.600 0.251 0.000 1.167 144 S CA 0.154 58.452 58.200 0.163 0.000 0.847 144 S CB 2.110 65.422 63.200 0.186 0.000 1.216 144 S HN 1.232 nan 8.310 nan 0.000 0.532 145 S N 0.550 116.437 115.700 0.313 0.000 2.595 145 S HA 0.539 5.011 4.470 0.003 0.000 0.281 145 S C -1.018 173.775 174.600 0.321 0.000 1.117 145 S CA -0.718 57.688 58.200 0.344 0.000 0.873 145 S CB 1.753 65.071 63.200 0.196 0.000 1.108 145 S HN 0.644 nan 8.310 nan 0.000 0.477 146 T N 2.659 117.352 114.554 0.231 0.000 2.829 146 T HA 0.098 4.450 4.350 0.003 0.000 0.293 146 T C 0.334 174.934 174.700 -0.168 0.000 0.970 146 T CA 0.361 62.363 62.100 -0.163 0.000 1.168 146 T CB -0.177 68.646 68.868 -0.075 0.000 0.911 146 T HN 0.387 nan 8.240 nan 0.000 0.535 147 R N 4.674 125.010 120.500 -0.274 0.000 2.210 147 R HA 0.285 4.627 4.340 0.003 0.000 0.338 147 R C -0.132 176.077 176.300 -0.152 0.000 1.062 147 R CA -0.494 55.513 56.100 -0.155 0.000 0.902 147 R CB 0.048 30.266 30.300 -0.136 0.000 1.050 147 R HN 0.598 nan 8.270 nan 0.000 0.461 148 L N 3.791 124.953 121.223 -0.102 0.000 2.464 148 L HA 0.187 4.529 4.340 0.003 0.000 0.264 148 L C 0.269 177.091 176.870 -0.081 0.000 1.199 148 L CA -0.772 54.014 54.840 -0.089 0.000 0.818 148 L CB 1.060 43.080 42.059 -0.065 0.000 1.102 148 L HN 0.341 nan 8.230 nan 0.000 0.473 149 V N 2.432 122.303 119.914 -0.072 0.000 2.529 149 V HA 0.050 4.172 4.120 0.003 0.000 0.292 149 V C -1.933 174.126 176.094 -0.059 0.000 1.028 149 V CA -1.137 61.123 62.300 -0.068 0.000 1.074 149 V CB 0.445 32.237 31.823 -0.051 0.000 0.958 149 V HN 0.636 nan 8.190 nan 0.000 0.481 150 P HA 0.069 nan 4.420 nan 0.000 0.255 150 P C 0.974 178.250 177.300 -0.040 0.000 1.161 150 P CA 1.782 64.850 63.100 -0.053 0.000 0.768 150 P CB 0.083 31.745 31.700 -0.063 0.000 0.746 151 G N 1.864 110.644 108.800 -0.033 0.000 2.241 151 G HA2 -0.232 3.730 3.960 0.003 0.000 0.244 151 G HA3 -0.232 3.730 3.960 0.003 0.000 0.244 151 G C 0.432 175.318 174.900 -0.024 0.000 0.998 151 G CA 0.284 45.369 45.100 -0.025 0.000 0.621 151 G HN 0.779 nan 8.290 nan 0.000 0.519 152 T N -1.667 112.869 114.554 -0.029 0.000 2.881 152 T HA 0.737 5.089 4.350 0.003 0.000 0.278 152 T C 0.078 174.760 174.700 -0.029 0.000 0.982 152 T CA 0.545 62.628 62.100 -0.027 0.000 0.989 152 T CB 2.153 71.002 68.868 -0.031 0.000 1.058 152 T HN 1.353 nan 8.240 nan 0.000 0.529 153 S N -0.284 115.400 115.700 -0.028 0.000 2.588 153 S HA 0.594 5.066 4.470 0.003 0.000 0.275 153 S C -0.816 173.766 174.600 -0.031 0.000 1.130 153 S CA -1.012 57.171 58.200 -0.028 0.000 0.855 153 S CB 0.817 64.004 63.200 -0.023 0.000 1.116 153 S HN 0.744 nan 8.310 nan 0.000 0.472 154 L N 3.009 124.213 121.223 -0.033 0.000 2.453 154 L HA 0.601 4.943 4.340 0.003 0.000 0.261 154 L C 0.295 177.147 176.870 -0.029 0.000 1.179 154 L CA -0.114 54.704 54.840 -0.036 0.000 0.813 154 L CB 1.179 43.214 42.059 -0.041 0.000 1.110 154 L HN 0.930 nan 8.230 nan 0.000 0.466 155 S N -0.299 115.384 115.700 -0.029 0.000 2.655 155 S HA 0.438 4.909 4.470 0.003 0.000 0.266 155 S C 0.331 174.917 174.600 -0.022 0.000 1.149 155 S CA -0.314 57.872 58.200 -0.023 0.000 0.818 155 S CB 1.081 64.269 63.200 -0.020 0.000 1.130 155 S HN 0.637 nan 8.310 nan 0.000 0.476 156 A N 1.396 124.206 122.820 -0.018 0.000 1.940 156 A HA -0.190 4.132 4.320 0.003 0.000 0.221 156 A C 1.524 179.097 177.584 -0.018 0.000 1.190 156 A CA 2.313 54.340 52.037 -0.016 0.000 0.647 156 A CB -1.027 17.966 19.000 -0.012 0.000 0.821 156 A HN 0.756 nan 8.150 nan 0.000 0.457 157 N N -1.424 117.265 118.700 -0.018 0.000 2.205 157 N HA 0.161 4.903 4.740 0.003 0.000 0.201 157 N C -0.610 174.885 175.510 -0.025 0.000 1.128 157 N CA 0.326 53.364 53.050 -0.020 0.000 0.867 157 N CB 1.079 39.557 38.487 -0.015 0.000 0.996 157 N HN 0.209 nan 8.380 nan 0.000 0.503 158 V N 2.479 122.375 119.914 -0.029 0.000 2.304 158 V HA 0.381 4.503 4.120 0.003 0.000 0.278 158 V C 0.336 176.402 176.094 -0.046 0.000 1.018 158 V CA -0.734 61.545 62.300 -0.036 0.000 0.814 158 V CB 1.138 32.942 31.823 -0.032 0.000 1.021 158 V HN -0.046 nan 8.190 nan 0.000 0.440 159 V N 2.145 122.024 119.914 -0.058 0.000 3.145 159 V HA 0.942 5.064 4.120 0.003 0.000 0.311 159 V C 0.099 176.132 176.094 -0.102 0.000 1.238 159 V CA -0.282 61.974 62.300 -0.074 0.000 1.066 159 V CB 2.149 33.932 31.823 -0.067 0.000 1.144 159 V HN 0.740 nan 8.190 nan 0.000 0.465 160 T N -1.972 112.502 114.554 -0.132 0.000 2.905 160 T HA 0.473 4.825 4.350 0.003 0.000 0.283 160 T C 0.859 175.443 174.700 -0.193 0.000 1.031 160 T CA 0.260 62.264 62.100 -0.160 0.000 1.002 160 T CB 1.109 69.841 68.868 -0.227 0.000 1.200 160 T HN 1.299 nan 8.240 nan 0.000 0.560 161 Y N -0.460 119.822 120.300 -0.030 0.000 2.181 161 Y HA -0.105 4.447 4.550 0.003 0.000 0.284 161 Y C 2.259 178.243 175.900 0.140 0.000 1.179 161 Y CA 1.791 59.891 58.100 0.000 0.000 1.179 161 Y CB -0.851 37.748 38.460 0.231 0.000 0.973 161 Y HN 0.821 nan 8.280 nan 0.000 0.519 162 E N 0.500 120.346 120.200 -0.590 0.000 2.017 162 E HA -0.239 4.113 4.350 0.003 0.000 0.193 162 E C 1.884 178.487 176.600 0.005 0.000 0.997 162 E CA 1.761 58.028 56.400 -0.223 0.000 0.804 162 E CB -0.015 29.484 29.700 -0.335 0.000 0.757 162 E HN 0.665 nan 8.360 nan 0.000 0.448 163 E N 0.236 120.409 120.200 -0.045 0.000 2.110 163 E HA -0.231 4.121 4.350 0.003 0.000 0.193 163 E C 1.916 178.556 176.600 0.067 0.000 0.988 163 E CA 1.204 57.614 56.400 0.016 0.000 0.804 163 E CB -0.146 29.541 29.700 -0.021 0.000 0.745 163 E HN 0.139 nan 8.360 nan 0.000 0.458 164 Q N 0.820 120.654 119.800 0.057 0.000 1.967 164 Q HA -0.067 4.275 4.340 0.003 0.000 0.202 164 Q C 2.055 178.242 176.000 0.313 0.000 0.985 164 Q CA 1.443 57.319 55.803 0.122 0.000 0.839 164 Q CB -0.505 28.215 28.738 -0.030 0.000 0.906 164 Q HN 0.420 nan 8.270 nan 0.000 0.423 165 I N -0.168 120.673 120.570 0.452 0.000 2.850 165 I HA -0.160 4.012 4.170 0.003 0.000 0.266 165 I C 0.895 177.254 176.117 0.403 0.000 1.257 165 I CA 0.717 62.308 61.300 0.486 0.000 1.465 165 I CB 0.189 38.484 38.000 0.492 0.000 1.091 165 I HN 0.249 nan 8.210 nan 0.000 0.467 166 L N -0.012 121.415 121.223 0.341 0.000 2.667 166 L HA 0.156 4.498 4.340 0.003 0.000 0.232 166 L C 0.733 177.771 176.870 0.280 0.000 1.138 166 L CA -0.235 54.837 54.840 0.387 0.000 0.921 166 L CB -0.071 42.135 42.059 0.245 0.000 1.180 166 L HN 0.221 nan 8.230 nan 0.000 0.487 167 S N -1.216 114.577 115.700 0.154 0.000 2.480 167 S HA 0.299 4.771 4.470 0.003 0.000 0.286 167 S C 0.713 175.121 174.600 -0.320 0.000 1.180 167 S CA -0.749 57.410 58.200 -0.068 0.000 1.075 167 S CB 2.307 65.511 63.200 0.008 0.000 0.996 167 S HN 0.215 nan 8.310 nan 0.000 0.487 168 R N 0.868 120.994 120.500 -0.622 0.000 2.173 168 R HA 0.132 4.474 4.340 0.003 0.000 0.208 168 R C -0.450 175.775 176.300 -0.125 0.000 1.035 168 R CA 0.713 56.382 56.100 -0.718 0.000 1.004 168 R CB 0.152 30.018 30.300 -0.724 0.000 0.917 168 R HN 0.686 nan 8.270 nan 0.000 0.462 169 E N 0.414 120.565 120.200 -0.083 0.000 2.231 169 E HA 0.272 4.624 4.350 0.003 0.000 0.277 169 E C -1.037 175.548 176.600 -0.024 0.000 0.999 169 E CA -0.271 56.121 56.400 -0.013 0.000 0.827 169 E CB 1.699 31.382 29.700 -0.027 0.000 1.101 169 E HN 0.123 nan 8.360 nan 0.000 0.393 170 L N 4.265 125.456 121.223 -0.054 0.000 2.343 170 L HA 0.510 4.852 4.340 0.003 0.000 0.275 170 L C -1.796 175.036 176.870 -0.063 0.000 1.056 170 L CA -1.934 52.830 54.840 -0.126 0.000 0.804 170 L CB 0.983 42.897 42.059 -0.241 0.000 1.203 170 L HN 0.438 nan 8.230 nan 0.000 0.440 171 P HA 0.132 nan 4.420 nan 0.000 0.279 171 P C -0.189 177.097 177.300 -0.023 0.000 1.252 171 P CA -0.652 62.431 63.100 -0.029 0.000 0.811 171 P CB 1.492 33.178 31.700 -0.023 0.000 1.035 172 K N 0.501 120.894 120.400 -0.012 0.000 2.211 172 K HA 0.003 4.325 4.320 0.003 0.000 0.203 172 K C 0.571 177.168 176.600 -0.005 0.000 1.050 172 K CA 1.000 57.283 56.287 -0.006 0.000 0.945 172 K CB -0.014 32.485 32.500 -0.002 0.000 0.732 172 K HN 0.716 nan 8.250 nan 0.000 0.451 173 S N -1.144 114.553 115.700 -0.005 0.000 2.588 173 S HA 0.637 5.109 4.470 0.003 0.000 0.269 173 S C -0.807 173.794 174.600 0.002 0.000 1.157 173 S CA -1.044 57.156 58.200 0.000 0.000 0.824 173 S CB 2.000 65.201 63.200 0.003 0.000 1.126 173 S HN 0.133 nan 8.310 nan 0.000 0.464 174 I N 0.323 120.898 120.570 0.010 0.000 2.882 174 I HA 0.538 4.710 4.170 0.003 0.000 0.298 174 I C -2.159 173.970 176.117 0.021 0.000 1.462 174 I CA -1.181 60.126 61.300 0.011 0.000 1.000 174 I CB 1.736 39.744 38.000 0.013 0.000 1.340 174 I HN 0.854 nan 8.210 nan 0.000 0.462 175 I N 7.128 127.707 120.570 0.015 0.000 2.389 175 I HA 0.442 4.614 4.170 0.003 0.000 0.288 175 I C -0.724 175.404 176.117 0.019 0.000 0.999 175 I CA -0.542 60.771 61.300 0.022 0.000 1.129 175 I CB 1.781 39.791 38.000 0.015 0.000 1.288 175 I HN 0.315 nan 8.210 nan 0.000 0.444 176 I N 5.696 126.288 120.570 0.037 0.000 2.321 176 I HA 0.433 4.605 4.170 0.003 0.000 0.291 176 I C 0.408 176.545 176.117 0.034 0.000 0.998 176 I CA -0.473 60.847 61.300 0.033 0.000 1.227 176 I CB 1.675 39.719 38.000 0.074 0.000 1.368 176 I HN 0.592 nan 8.210 nan 0.000 0.466 177 A N 5.466 128.294 122.820 0.014 0.000 2.279 177 A HA 0.730 5.052 4.320 0.003 0.000 0.306 177 A C 0.450 178.047 177.584 0.022 0.000 1.300 177 A CA -0.062 51.985 52.037 0.017 0.000 0.925 177 A CB -0.041 18.956 19.000 -0.004 0.000 1.152 177 A HN 1.067 nan 8.150 nan 0.000 0.544 178 G N 0.830 109.657 108.800 0.044 0.000 3.438 178 G HA2 0.402 4.364 3.960 0.003 0.000 0.684 178 G HA3 0.402 4.364 3.960 0.003 0.000 0.684 178 G C -0.038 174.901 174.900 0.065 0.000 1.192 178 G CA -0.273 44.860 45.100 0.054 0.000 1.013 178 G HN 1.962 nan 8.290 nan 0.000 0.530 179 A N 1.649 124.500 122.820 0.052 0.000 2.833 179 A HA 0.751 5.073 4.320 0.003 0.000 0.293 179 A C 1.394 178.992 177.584 0.023 0.000 1.338 179 A CA 1.084 53.135 52.037 0.023 0.000 0.959 179 A CB -0.255 18.737 19.000 -0.014 0.000 1.094 179 A HN 2.030 nan 8.150 nan 0.000 0.569 180 G N -1.828 107.013 108.800 0.070 0.000 2.543 180 G HA2 0.452 4.414 3.960 0.003 0.000 0.290 180 G HA3 0.452 4.414 3.960 0.003 0.000 0.290 180 G C 1.213 176.170 174.900 0.095 0.000 1.310 180 G CA 0.075 45.225 45.100 0.083 0.000 1.025 180 G HN 0.595 nan 8.290 nan 0.000 0.502 181 A N -0.520 122.360 122.820 0.101 0.000 1.869 181 A HA -0.139 4.183 4.320 0.003 0.000 0.218 181 A C 2.398 180.085 177.584 0.171 0.000 1.203 181 A CA 1.928 54.030 52.037 0.108 0.000 0.638 181 A CB -0.684 18.377 19.000 0.100 0.000 0.831 181 A HN 0.558 nan 8.150 nan 0.000 0.450 182 I N -0.082 120.617 120.570 0.215 0.000 2.208 182 I HA -0.139 4.033 4.170 0.003 0.000 0.245 182 I C 1.938 178.316 176.117 0.436 0.000 1.097 182 I CA 0.540 62.037 61.300 0.329 0.000 1.363 182 I CB -0.882 37.335 38.000 0.362 0.000 1.051 182 I HN 0.415 nan 8.210 nan 0.000 0.413 186 F N 1.895 121.991 119.950 0.243 0.000 2.186 186 F HA -0.049 4.480 4.527 0.003 0.000 0.299 186 F C 2.392 178.319 175.800 0.212 0.000 1.090 186 F CA 1.786 59.913 58.000 0.211 0.000 1.307 186 F CB -0.325 38.782 39.000 0.178 0.000 1.019 186 F HN 0.194 nan 8.300 nan 0.000 0.489 187 G N -1.091 107.980 108.800 0.452 0.000 2.476 187 G HA2 -0.373 3.589 3.960 0.003 0.000 0.218 187 G HA3 -0.373 3.589 3.960 0.003 0.000 0.218 187 G C 1.557 176.587 174.900 0.217 0.000 1.164 187 G CA 1.096 46.411 45.100 0.358 0.000 0.768 187 G HN 0.397 nan 8.290 nan 0.000 0.560 188 Y N 1.050 121.406 120.300 0.094 0.000 2.097 188 Y HA -0.180 4.372 4.550 0.003 0.000 0.282 188 Y C 2.943 178.826 175.900 -0.028 0.000 1.152 188 Y CA 1.924 59.946 58.100 -0.130 0.000 1.136 188 Y CB -0.448 37.975 38.460 -0.062 0.000 0.975 188 Y HN 0.052 nan 8.280 nan 0.000 0.498 189 V N 0.559 120.595 119.914 0.203 0.000 2.220 189 V HA -0.363 3.759 4.120 0.003 0.000 0.246 189 V C 2.486 178.661 176.094 0.135 0.000 1.049 189 V CA 2.259 64.667 62.300 0.180 0.000 1.003 189 V CB -0.977 30.957 31.823 0.185 0.000 0.634 189 V HN 0.465 nan 8.190 nan 0.000 0.444 190 L N -0.173 121.110 121.223 0.101 0.000 2.013 190 L HA -0.253 4.089 4.340 0.003 0.000 0.212 190 L C 2.626 179.497 176.870 0.001 0.000 1.073 190 L CA 2.014 56.875 54.840 0.035 0.000 0.753 190 L CB -0.768 41.331 42.059 0.067 0.000 0.890 190 L HN 0.324 nan 8.230 nan 0.000 0.432 191 K N 0.792 121.161 120.400 -0.052 0.000 2.002 191 K HA -0.162 4.160 4.320 0.003 0.000 0.209 191 K C 1.818 178.297 176.600 -0.202 0.000 1.048 191 K CA 1.558 57.768 56.287 -0.129 0.000 0.930 191 K CB -0.404 31.979 32.500 -0.196 0.000 0.714 191 K HN 0.186 nan 8.250 nan 0.000 0.438 192 N N -0.380 118.130 118.700 -0.317 0.000 2.348 192 N HA -0.180 4.562 4.740 0.003 0.000 0.185 192 N C 0.587 175.864 175.510 -0.388 0.000 1.019 192 N CA 1.032 53.831 53.050 -0.418 0.000 0.880 192 N CB -0.091 38.068 38.487 -0.547 0.000 0.965 192 N HN 0.297 nan 8.380 nan 0.000 0.437 193 Y N -0.274 119.927 120.300 -0.165 0.000 2.583 193 Y HA 0.249 4.801 4.550 0.003 0.000 0.294 193 Y C 1.622 177.474 175.900 -0.080 0.000 1.170 193 Y CA 0.138 58.179 58.100 -0.099 0.000 1.265 193 Y CB 0.222 38.615 38.460 -0.112 0.000 1.119 193 Y HN 0.091 nan 8.280 nan 0.000 0.522 194 G N -0.519 108.264 108.800 -0.028 0.000 2.175 194 G HA2 -0.269 3.693 3.960 0.003 0.000 0.244 194 G HA3 -0.269 3.693 3.960 0.003 0.000 0.244 194 G C 0.006 174.899 174.900 -0.012 0.000 0.982 194 G CA 0.127 45.218 45.100 -0.015 0.000 0.641 194 G HN 0.103 nan 8.290 nan 0.000 0.527 195 V N 1.530 121.435 119.914 -0.015 0.000 2.775 195 V HA 0.372 4.494 4.120 0.003 0.000 0.299 195 V C 0.173 176.258 176.094 -0.014 0.000 1.062 195 V CA -0.504 61.787 62.300 -0.015 0.000 1.063 195 V CB 1.440 33.251 31.823 -0.020 0.000 0.994 195 V HN 0.248 nan 8.190 nan 0.000 0.483 196 D N 3.081 123.478 120.400 -0.005 0.000 2.393 196 D HA 0.302 4.944 4.640 0.003 0.000 0.232 196 D C -0.367 175.941 176.300 0.014 0.000 1.192 196 D CA 0.062 54.062 54.000 0.000 0.000 0.882 196 D CB 1.469 42.271 40.800 0.003 0.000 1.038 196 D HN 0.232 nan 8.370 nan 0.000 0.499 197 V N 2.667 122.594 119.914 0.022 0.000 2.439 197 V HA 0.383 4.505 4.120 0.003 0.000 0.282 197 V C 0.548 176.681 176.094 0.065 0.000 1.039 197 V CA -0.259 62.072 62.300 0.051 0.000 0.913 197 V CB 1.835 33.703 31.823 0.075 0.000 0.983 197 V HN 0.435 nan 8.190 nan 0.000 0.460 198 T N 6.156 120.750 114.554 0.067 0.000 2.881 198 T HA 0.627 4.979 4.350 0.003 0.000 0.291 198 T C -0.497 174.248 174.700 0.074 0.000 0.990 198 T CA -0.170 61.969 62.100 0.066 0.000 0.976 198 T CB 0.996 69.890 68.868 0.044 0.000 0.970 198 T HN 0.383 nan 8.240 nan 0.000 0.438 199 I N 2.967 123.589 120.570 0.086 0.000 2.378 199 I HA 0.496 4.668 4.170 0.003 0.000 0.291 199 I C -0.422 175.728 176.117 0.056 0.000 0.992 199 I CA -1.110 60.237 61.300 0.079 0.000 1.154 199 I CB 1.833 39.893 38.000 0.099 0.000 1.315 199 I HN 0.256 nan 8.210 nan 0.000 0.448 200 V N 4.990 124.934 119.914 0.050 0.000 2.398 200 V HA 0.404 4.526 4.120 0.003 0.000 0.286 200 V C -0.276 175.852 176.094 0.056 0.000 1.026 200 V CA -0.519 61.809 62.300 0.046 0.000 0.868 200 V CB 1.527 33.377 31.823 0.046 0.000 0.982 200 V HN 0.678 nan 8.190 nan 0.000 0.443 201 E N 3.033 123.265 120.200 0.053 0.000 2.224 201 E HA 0.361 4.713 4.350 0.003 0.000 0.265 201 E C 0.013 176.667 176.600 0.090 0.000 0.878 201 E CA -0.708 55.734 56.400 0.070 0.000 0.759 201 E CB 1.386 31.106 29.700 0.034 0.000 1.164 201 E HN 0.406 nan 8.360 nan 0.000 0.414 202 F N 5.005 124.953 119.950 -0.003 0.000 2.102 202 F HA 0.078 4.607 4.527 0.003 0.000 0.298 202 F C 0.335 176.133 175.800 -0.003 0.000 1.105 202 F CA 1.121 59.120 58.000 -0.003 0.000 1.239 202 F CB 0.081 39.078 39.000 -0.004 0.000 0.991 202 F HN 0.464 nan 8.300 nan 0.000 0.474 203 L N 1.756 122.972 121.223 -0.012 0.000 2.472 203 L HA 0.118 4.460 4.340 0.003 0.000 0.260 203 L C -1.326 175.469 176.870 -0.124 0.000 1.209 203 L CA -1.527 53.247 54.840 -0.111 0.000 0.817 203 L CB -0.121 41.958 42.059 0.033 0.000 1.106 203 L HN -0.021 nan 8.230 nan 0.000 0.479 204 P HA 0.070 nan 4.420 nan 0.000 0.255 204 P C -0.472 176.796 177.300 -0.053 0.000 1.357 204 P CA 0.453 63.499 63.100 -0.090 0.000 0.839 204 P CB 0.341 31.987 31.700 -0.091 0.000 1.356 205 R N -0.574 119.902 120.500 -0.040 0.000 2.566 205 R HA 0.603 4.945 4.340 0.003 0.000 0.271 205 R C -0.767 175.516 176.300 -0.029 0.000 1.071 205 R CA -0.715 55.367 56.100 -0.031 0.000 0.915 205 R CB 1.980 32.264 30.300 -0.027 0.000 1.228 205 R HN -0.091 nan 8.270 nan 0.000 0.449 206 A N 2.419 125.213 122.820 -0.045 0.000 2.407 206 A HA 0.376 4.698 4.320 0.003 0.000 0.248 206 A C 0.566 178.114 177.584 -0.061 0.000 1.082 206 A CA -0.169 51.827 52.037 -0.069 0.000 0.785 206 A CB 0.016 18.936 19.000 -0.133 0.000 1.020 206 A HN 0.938 nan 8.150 nan 0.000 0.489 207 L N 0.541 121.734 121.223 -0.051 0.000 3.677 207 L HA -0.164 4.178 4.340 0.003 0.000 0.464 207 L C -1.221 175.641 176.870 -0.013 0.000 1.278 207 L CA 0.115 54.937 54.840 -0.030 0.000 0.806 207 L CB -1.274 40.754 42.059 -0.052 0.000 1.610 207 L HN 0.711 nan 8.230 nan 0.000 0.867 208 P HA -0.174 nan 4.420 nan 0.000 0.223 208 P C 0.900 178.204 177.300 0.007 0.000 1.144 208 P CA 1.495 64.597 63.100 0.003 0.000 0.783 208 P CB 0.060 31.772 31.700 0.020 0.000 0.771 209 N N -1.074 117.636 118.700 0.016 0.000 2.463 209 N HA -0.019 4.723 4.740 0.003 0.000 0.181 209 N C 0.817 176.333 175.510 0.010 0.000 1.078 209 N CA 0.051 53.114 53.050 0.022 0.000 0.902 209 N CB 0.112 38.622 38.487 0.039 0.000 0.970 209 N HN 0.183 nan 8.380 nan 0.000 0.451 210 E N 0.659 120.858 120.200 -0.003 0.000 2.602 210 E HA 0.052 4.404 4.350 0.003 0.000 0.255 210 E C -0.493 176.060 176.600 -0.079 0.000 1.268 210 E CA -0.235 56.156 56.400 -0.015 0.000 1.007 210 E CB 0.330 30.027 29.700 -0.005 0.000 1.208 210 E HN 0.101 nan 8.360 nan 0.000 0.584 211 D N -0.507 119.798 120.400 -0.158 0.000 2.341 211 D HA 0.125 4.766 4.640 0.003 0.000 0.245 211 D C 0.693 176.936 176.300 -0.095 0.000 1.106 211 D CA 0.069 53.924 54.000 -0.243 0.000 0.905 211 D CB 1.471 41.978 40.800 -0.488 0.000 1.202 211 D HN 0.345 nan 8.370 nan 0.000 0.426 212 A N 4.189 126.959 122.820 -0.083 0.000 1.917 212 A HA -0.253 4.069 4.320 0.003 0.000 0.219 212 A C 1.681 179.264 177.584 -0.001 0.000 1.182 212 A CA 1.773 53.786 52.037 -0.040 0.000 0.633 212 A CB -0.347 18.625 19.000 -0.046 0.000 0.819 212 A HN 0.690 nan 8.150 nan 0.000 0.448 213 D N -0.449 119.955 120.400 0.007 0.000 2.123 213 D HA -0.109 4.533 4.640 0.003 0.000 0.196 213 D C 2.054 178.518 176.300 0.272 0.000 0.992 213 D CA 1.471 55.513 54.000 0.069 0.000 0.833 213 D CB -0.465 40.318 40.800 -0.029 0.000 0.954 213 D HN 0.244 nan 8.370 nan 0.000 0.455 214 V N 0.583 120.652 119.914 0.258 0.000 2.307 214 V HA -0.205 3.917 4.120 0.003 0.000 0.245 214 V C 2.525 178.668 176.094 0.082 0.000 1.045 214 V CA 1.588 63.993 62.300 0.175 0.000 1.024 214 V CB -0.546 31.313 31.823 0.060 0.000 0.651 214 V HN 0.137 nan 8.190 nan 0.000 0.449 215 S N -0.528 115.195 115.700 0.039 0.000 2.359 215 S HA -0.287 4.185 4.470 0.003 0.000 0.224 215 S C 2.042 176.655 174.600 0.022 0.000 1.035 215 S CA 2.082 60.284 58.200 0.004 0.000 1.018 215 S CB -0.350 62.843 63.200 -0.013 0.000 0.876 215 S HN 0.591 nan 8.310 nan 0.000 0.448 216 K N 0.960 121.386 120.400 0.045 0.000 2.032 216 K HA -0.220 4.102 4.320 0.003 0.000 0.209 216 K C 2.186 178.835 176.600 0.082 0.000 1.048 216 K CA 1.781 58.098 56.287 0.050 0.000 0.927 216 K CB -0.207 32.318 32.500 0.042 0.000 0.712 216 K HN 0.159 nan 8.250 nan 0.000 0.441 217 E N 1.123 121.405 120.200 0.137 0.000 2.023 217 E HA -0.209 4.143 4.350 0.003 0.000 0.196 217 E C 1.842 178.515 176.600 0.122 0.000 1.003 217 E CA 1.468 57.967 56.400 0.166 0.000 0.809 217 E CB -0.407 29.454 29.700 0.267 0.000 0.755 217 E HN 0.360 nan 8.360 nan 0.000 0.449 218 I N 0.954 121.573 120.570 0.082 0.000 2.335 218 I HA -0.214 3.958 4.170 0.003 0.000 0.251 218 I C 1.988 178.155 176.117 0.082 0.000 1.129 218 I CA 1.504 62.848 61.300 0.074 0.000 1.402 218 I CB -0.217 37.766 38.000 -0.028 0.000 1.069 218 I HN 0.210 nan 8.210 nan 0.000 0.424 219 E N -0.019 120.205 120.200 0.039 0.000 2.072 219 E HA -0.274 4.078 4.350 0.003 0.000 0.191 219 E C 2.182 178.856 176.600 0.125 0.000 0.985 219 E CA 1.137 57.564 56.400 0.046 0.000 0.801 219 E CB -0.121 29.591 29.700 0.019 0.000 0.750 219 E HN 0.407 nan 8.360 nan 0.000 0.452 220 K N 0.348 120.819 120.400 0.119 0.000 2.057 220 K HA -0.195 4.127 4.320 0.003 0.000 0.206 220 K C 2.131 178.825 176.600 0.156 0.000 1.050 220 K CA 1.087 57.445 56.287 0.120 0.000 0.935 220 K CB 0.178 32.739 32.500 0.101 0.000 0.715 220 K HN 0.007 nan 8.250 nan 0.000 0.439 221 Q N 0.015 119.936 119.800 0.202 0.000 2.020 221 Q HA -0.165 4.177 4.340 0.003 0.000 0.202 221 Q C 2.086 178.242 176.000 0.260 0.000 0.982 221 Q CA 1.497 57.439 55.803 0.232 0.000 0.838 221 Q CB -0.499 28.407 28.738 0.281 0.000 0.899 221 Q HN 0.305 nan 8.270 nan 0.000 0.423 222 F N 1.586 121.588 119.950 0.086 0.000 2.202 222 F HA -0.153 4.376 4.527 0.003 0.000 0.301 222 F C 2.383 178.210 175.800 0.045 0.000 1.082 222 F CA 1.054 59.100 58.000 0.077 0.000 1.313 222 F CB -0.245 38.803 39.000 0.081 0.000 1.024 222 F HN 0.063 nan 8.300 nan 0.000 0.495 223 K N 0.689 121.217 120.400 0.214 0.000 2.057 223 K HA -0.178 4.144 4.320 0.003 0.000 0.206 223 K C 1.967 178.606 176.600 0.065 0.000 1.050 223 K CA 1.304 57.663 56.287 0.119 0.000 0.935 223 K CB -0.106 32.452 32.500 0.097 0.000 0.715 223 K HN 0.222 nan 8.250 nan 0.000 0.439 224 K N 0.686 121.126 120.400 0.066 0.000 2.209 224 K HA -0.081 4.241 4.320 0.003 0.000 0.204 224 K C 2.081 178.673 176.600 -0.014 0.000 1.048 224 K CA 0.646 56.955 56.287 0.037 0.000 0.940 224 K CB -0.023 32.515 32.500 0.063 0.000 0.729 224 K HN 0.182 nan 8.250 nan 0.000 0.451 225 L N -0.350 120.836 121.223 -0.061 0.000 2.217 225 L HA -0.081 4.261 4.340 0.003 0.000 0.211 225 L C 1.035 177.808 176.870 -0.162 0.000 1.107 225 L CA 1.194 55.911 54.840 -0.204 0.000 0.783 225 L CB 0.000 41.841 42.059 -0.364 0.000 0.919 225 L HN 0.558 nan 8.230 nan 0.000 0.442 226 G N -0.836 107.919 108.800 -0.075 0.000 2.168 226 G HA2 -0.200 3.762 3.960 0.003 0.000 0.197 226 G HA3 -0.200 3.762 3.960 0.003 0.000 0.197 226 G C 0.021 174.911 174.900 -0.016 0.000 0.997 226 G CA -0.014 45.059 45.100 -0.045 0.000 0.658 226 G HN 0.077 nan 8.290 nan 0.000 0.513 227 V N 2.214 122.134 119.914 0.009 0.000 2.461 227 V HA 0.490 4.612 4.120 0.003 0.000 0.275 227 V C 0.800 176.967 176.094 0.121 0.000 1.047 227 V CA 0.371 62.723 62.300 0.086 0.000 0.955 227 V CB 1.375 33.316 31.823 0.197 0.000 0.988 227 V HN 0.315 nan 8.190 nan 0.000 0.471 228 T N 7.185 121.796 114.554 0.095 0.000 2.728 228 T HA 0.561 4.913 4.350 0.003 0.000 0.296 228 T C -0.125 174.628 174.700 0.089 0.000 0.940 228 T CA 0.033 62.181 62.100 0.079 0.000 1.013 228 T CB 0.157 69.056 68.868 0.052 0.000 0.912 228 T HN 0.390 nan 8.240 nan 0.000 0.484 229 I N 4.344 124.962 120.570 0.081 0.000 2.382 229 I HA 0.335 4.507 4.170 0.003 0.000 0.286 229 I C -0.346 175.792 176.117 0.035 0.000 1.002 229 I CA -0.747 60.589 61.300 0.060 0.000 1.135 229 I CB 1.332 39.360 38.000 0.046 0.000 1.288 229 I HN 0.372 nan 8.210 nan 0.000 0.448 230 L N 6.860 128.100 121.223 0.029 0.000 2.262 230 L HA 0.418 4.760 4.340 0.003 0.000 0.288 230 L C 0.492 177.365 176.870 0.006 0.000 1.035 230 L CA -0.408 54.442 54.840 0.016 0.000 0.820 230 L CB 0.978 43.048 42.059 0.020 0.000 1.204 230 L HN 0.627 nan 8.230 nan 0.000 0.424 231 T N -0.482 114.065 114.554 -0.011 0.000 2.923 231 T HA 0.622 4.974 4.350 0.003 0.000 0.281 231 T C 0.875 175.538 174.700 -0.062 0.000 0.995 231 T CA -0.135 61.946 62.100 -0.031 0.000 0.985 231 T CB 1.847 70.693 68.868 -0.036 0.000 1.114 231 T HN 0.736 nan 8.240 nan 0.000 0.548 232 A N 0.216 122.965 122.820 -0.118 0.000 2.783 232 A HA -0.075 4.247 4.320 0.003 0.000 0.292 232 A C 0.460 177.951 177.584 -0.155 0.000 1.495 232 A CA 0.884 52.804 52.037 -0.195 0.000 0.787 232 A CB -2.609 16.305 19.000 -0.142 0.000 1.017 232 A HN 1.132 nan 8.150 nan 0.000 0.516 233 T N -0.243 114.254 114.554 -0.096 0.000 2.848 233 T HA 0.548 4.900 4.350 0.003 0.000 0.285 233 T C -0.375 174.376 174.700 0.085 0.000 0.995 233 T CA -0.340 61.751 62.100 -0.014 0.000 0.970 233 T CB 1.753 70.626 68.868 0.009 0.000 0.976 233 T HN 0.597 nan 8.240 nan 0.000 0.441 234 K N 2.886 123.369 120.400 0.138 0.000 2.213 234 K HA 0.553 4.875 4.320 0.003 0.000 0.270 234 K C -0.724 175.955 176.600 0.131 0.000 1.002 234 K CA -0.643 55.801 56.287 0.262 0.000 0.868 234 K CB 0.920 33.620 32.500 0.334 0.000 1.093 234 K HN 0.356 nan 8.250 nan 0.000 0.454 235 V N 4.712 124.687 119.914 0.102 0.000 2.427 235 V HA 0.025 4.147 4.120 0.003 0.000 0.268 235 V C 0.916 177.028 176.094 0.030 0.000 1.046 235 V CA 0.010 62.339 62.300 0.049 0.000 0.970 235 V CB 0.963 32.803 31.823 0.029 0.000 1.001 235 V HN 0.926 nan 8.190 nan 0.000 0.476 236 E N 2.740 122.955 120.200 0.025 0.000 2.102 236 E HA 0.066 4.418 4.350 0.003 0.000 0.190 236 E C 0.714 177.316 176.600 0.002 0.000 0.971 236 E CA 0.871 57.279 56.400 0.015 0.000 0.821 236 E CB 0.409 30.119 29.700 0.018 0.000 0.777 236 E HN 0.893 nan 8.360 nan 0.000 0.460 237 S N -1.311 114.390 115.700 0.002 0.000 2.567 237 S HA 0.524 4.996 4.470 0.003 0.000 0.270 237 S C -1.096 173.501 174.600 -0.004 0.000 1.152 237 S CA -1.024 57.173 58.200 -0.004 0.000 0.835 237 S CB 0.705 63.903 63.200 -0.004 0.000 1.115 237 S HN 0.035 nan 8.310 nan 0.000 0.459 238 I N 1.369 121.934 120.570 -0.009 0.000 2.439 238 I HA 0.637 4.809 4.170 0.003 0.000 0.285 238 I C -0.236 175.875 176.117 -0.010 0.000 1.021 238 I CA -0.875 60.420 61.300 -0.010 0.000 1.091 238 I CB 1.752 39.743 38.000 -0.015 0.000 1.242 238 I HN 0.918 nan 8.210 nan 0.000 0.439 239 A N 4.369 127.184 122.820 -0.007 0.000 2.277 239 A HA 0.367 4.689 4.320 0.003 0.000 0.318 239 A C -0.547 177.032 177.584 -0.008 0.000 1.339 239 A CA -0.484 51.549 52.037 -0.007 0.000 0.875 239 A CB 0.468 19.465 19.000 -0.005 0.000 1.158 239 A HN 0.662 nan 8.150 nan 0.000 0.514 240 D N 3.067 123.461 120.400 -0.010 0.000 2.359 240 D HA 0.272 4.914 4.640 0.003 0.000 0.250 240 D C 1.216 177.512 176.300 -0.008 0.000 1.264 240 D CA 0.575 54.569 54.000 -0.010 0.000 0.911 240 D CB 0.836 41.629 40.800 -0.013 0.000 1.056 240 D HN 0.478 nan 8.370 nan 0.000 0.499 241 G N 2.227 111.024 108.800 -0.006 0.000 3.181 241 G HA2 0.341 4.303 3.960 0.003 0.000 0.219 241 G HA3 0.341 4.303 3.960 0.003 0.000 0.219 241 G C 1.143 176.040 174.900 -0.005 0.000 1.182 241 G CA 0.314 45.411 45.100 -0.005 0.000 0.791 241 G HN 0.815 nan 8.290 nan 0.000 0.537 242 G N 0.554 109.351 108.800 -0.006 0.000 4.655 242 G HA2 -0.387 3.575 3.960 0.003 0.000 0.220 242 G HA3 -0.387 3.575 3.960 0.003 0.000 0.220 242 G C 1.832 176.729 174.900 -0.005 0.000 1.403 242 G CA 1.187 46.284 45.100 -0.006 0.000 0.931 242 G HN 1.396 nan 8.290 nan 0.000 0.654 243 S N 0.434 116.131 115.700 -0.004 0.000 2.575 243 S HA 0.492 4.964 4.470 0.003 0.000 0.215 243 S C 0.559 175.157 174.600 -0.003 0.000 0.966 243 S CA 1.370 59.568 58.200 -0.003 0.000 0.911 243 S CB 0.566 63.765 63.200 -0.002 0.000 0.780 243 S HN 1.438 nan 8.310 nan 0.000 0.514 244 Q N 0.077 119.875 119.800 -0.004 0.000 2.503 244 Q HA 0.452 4.794 4.340 0.003 0.000 0.268 244 Q C -2.311 173.687 176.000 -0.004 0.000 0.982 244 Q CA -0.689 55.112 55.803 -0.003 0.000 0.907 244 Q CB 1.738 30.475 28.738 -0.002 0.000 1.467 244 Q HN 0.139 nan 8.270 nan 0.000 0.394 245 V N 2.232 122.143 119.914 -0.004 0.000 2.483 245 V HA 0.593 4.715 4.120 0.003 0.000 0.295 245 V C -0.323 175.769 176.094 -0.003 0.000 1.035 245 V CA -0.398 61.899 62.300 -0.005 0.000 0.896 245 V CB 1.732 33.550 31.823 -0.008 0.000 0.986 245 V HN 0.842 nan 8.190 nan 0.000 0.447 246 T N 3.834 118.387 114.554 -0.003 0.000 2.770 246 T HA 0.527 4.879 4.350 0.003 0.000 0.283 246 T C -0.402 174.298 174.700 0.000 0.000 0.988 246 T CA -0.370 61.730 62.100 -0.000 0.000 0.957 246 T CB 1.412 70.279 68.868 0.000 0.000 0.930 246 T HN 0.372 nan 8.240 nan 0.000 0.443 247 V N 4.090 124.006 119.914 0.003 0.000 2.334 247 V HA 0.327 4.449 4.120 0.003 0.000 0.281 247 V C 0.505 176.604 176.094 0.008 0.000 1.016 247 V CA -0.755 61.548 62.300 0.005 0.000 0.832 247 V CB 1.217 33.044 31.823 0.007 0.000 0.999 247 V HN 0.925 nan 8.190 nan 0.000 0.439 248 T N 4.934 119.493 114.554 0.008 0.000 2.780 248 T HA 0.512 4.864 4.350 0.003 0.000 0.294 248 T C -0.265 174.445 174.700 0.017 0.000 0.949 248 T CA 0.075 62.181 62.100 0.011 0.000 1.074 248 T CB 1.419 70.292 68.868 0.008 0.000 0.910 248 T HN 0.422 nan 8.240 nan 0.000 0.501 249 V N 3.204 123.130 119.914 0.020 0.000 3.078 249 V HA 0.685 4.807 4.120 0.003 0.000 0.311 249 V C -0.651 175.459 176.094 0.027 0.000 1.138 249 V CA -0.549 61.769 62.300 0.029 0.000 1.007 249 V CB 2.915 34.757 31.823 0.030 0.000 1.045 249 V HN 0.913 nan 8.190 nan 0.000 0.432 250 T N 4.949 119.525 114.554 0.036 0.000 2.809 250 T HA 0.478 4.830 4.350 0.003 0.000 0.284 250 T C -0.900 173.811 174.700 0.018 0.000 0.992 250 T CA -0.436 61.681 62.100 0.028 0.000 0.957 250 T CB 0.788 69.677 68.868 0.037 0.000 0.942 250 T HN 0.597 nan 8.240 nan 0.000 0.439 251 K N 2.929 123.332 120.400 0.006 0.000 2.578 251 K HA 0.295 4.617 4.320 0.003 0.000 0.250 251 K C -1.110 175.484 176.600 -0.011 0.000 0.955 251 K CA -0.518 55.764 56.287 -0.009 0.000 0.825 251 K CB 0.760 33.254 32.500 -0.009 0.000 1.151 251 K HN 0.585 nan 8.250 nan 0.000 0.432 252 D N 3.202 123.590 120.400 -0.019 0.000 2.798 252 D HA -0.123 4.519 4.640 0.003 0.000 0.237 252 D C 0.527 176.823 176.300 -0.008 0.000 1.092 252 D CA 1.387 55.378 54.000 -0.016 0.000 0.727 252 D CB -1.160 39.632 40.800 -0.013 0.000 1.087 252 D HN 1.104 nan 8.370 nan 0.000 0.437 253 G N -1.194 107.603 108.800 -0.005 0.000 2.212 253 G HA2 -0.295 3.667 3.960 0.003 0.000 0.267 253 G HA3 -0.295 3.667 3.960 0.003 0.000 0.267 253 G C 0.336 175.238 174.900 0.004 0.000 1.002 253 G CA 0.673 45.775 45.100 0.002 0.000 0.729 253 G HN 0.701 nan 8.290 nan 0.000 0.517 254 V N 0.143 120.059 119.914 0.004 0.000 2.483 254 V HA 0.777 4.899 4.120 0.003 0.000 0.297 254 V C 0.551 176.650 176.094 0.008 0.000 1.027 254 V CA -0.671 61.632 62.300 0.005 0.000 0.855 254 V CB 1.482 33.307 31.823 0.003 0.000 0.995 254 V HN 0.980 nan 8.190 nan 0.000 0.424 255 A N 5.439 128.265 122.820 0.009 0.000 2.388 255 A HA 0.774 5.096 4.320 0.003 0.000 0.257 255 A C -0.030 177.559 177.584 0.009 0.000 1.095 255 A CA -0.240 51.804 52.037 0.011 0.000 0.791 255 A CB 0.540 19.547 19.000 0.012 0.000 1.029 255 A HN 0.926 nan 8.150 nan 0.000 0.489 256 Q N 1.031 120.838 119.800 0.010 0.000 2.534 256 Q HA 0.535 4.877 4.340 0.003 0.000 0.290 256 Q C -1.520 174.486 176.000 0.010 0.000 0.991 256 Q CA -0.889 54.920 55.803 0.009 0.000 0.783 256 Q CB 1.508 30.251 28.738 0.008 0.000 1.470 256 Q HN 0.711 nan 8.270 nan 0.000 0.406 257 E N 1.245 121.450 120.200 0.008 0.000 2.216 257 E HA 0.541 4.893 4.350 0.003 0.000 0.279 257 E C -0.937 175.668 176.600 0.009 0.000 0.997 257 E CA -0.590 55.815 56.400 0.008 0.000 0.817 257 E CB 1.626 31.329 29.700 0.006 0.000 1.096 257 E HN 0.328 nan 8.360 nan 0.000 0.393 258 L N 2.856 124.085 121.223 0.010 0.000 2.362 258 L HA 0.484 4.826 4.340 0.003 0.000 0.275 258 L C -0.365 176.510 176.870 0.008 0.000 0.998 258 L CA -0.731 54.115 54.840 0.011 0.000 0.820 258 L CB 1.525 43.593 42.059 0.014 0.000 1.270 258 L HN 0.311 nan 8.230 nan 0.000 0.415 259 K N 2.334 122.738 120.400 0.007 0.000 2.318 259 K HA 0.949 5.271 4.320 0.003 0.000 0.249 259 K C -0.986 175.617 176.600 0.005 0.000 0.942 259 K CA -0.659 55.632 56.287 0.005 0.000 0.808 259 K CB 2.824 35.326 32.500 0.004 0.000 1.189 259 K HN 0.668 nan 8.250 nan 0.000 0.428 260 A N 0.644 123.466 122.820 0.003 0.000 2.564 260 A HA 0.219 4.541 4.320 0.003 0.000 0.291 260 A C 0.167 177.750 177.584 -0.001 0.000 1.102 260 A CA -0.630 51.408 52.037 0.002 0.000 0.660 260 A CB 1.273 20.276 19.000 0.005 0.000 1.283 260 A HN 0.900 nan 8.150 nan 0.000 0.430 261 E N 0.016 120.215 120.200 -0.002 0.000 2.107 261 E HA 0.011 4.363 4.350 0.003 0.000 0.191 261 E C 0.366 176.961 176.600 -0.008 0.000 0.982 261 E CA 1.142 57.539 56.400 -0.005 0.000 0.809 261 E CB 0.001 29.698 29.700 -0.006 0.000 0.756 261 E HN 0.471 nan 8.360 nan 0.000 0.459 262 K N -0.537 119.858 120.400 -0.009 0.000 2.439 262 K HA 0.494 4.816 4.320 0.003 0.000 0.260 262 K C -1.782 174.809 176.600 -0.014 0.000 1.032 262 K CA -0.834 55.444 56.287 -0.014 0.000 0.882 262 K CB 2.864 35.353 32.500 -0.018 0.000 1.420 262 K HN -0.066 nan 8.250 nan 0.000 0.455 263 V N 2.482 122.382 119.914 -0.023 0.000 2.655 263 V HA 0.392 4.514 4.120 0.003 0.000 0.301 263 V C -1.869 174.198 176.094 -0.046 0.000 1.082 263 V CA -0.868 61.417 62.300 -0.025 0.000 0.899 263 V CB 1.595 33.406 31.823 -0.020 0.000 1.014 263 V HN 0.594 nan 8.190 nan 0.000 0.429 264 L N 6.490 127.679 121.223 -0.056 0.000 2.276 264 L HA 0.590 4.931 4.340 0.003 0.000 0.286 264 L C 0.004 176.828 176.870 -0.077 0.000 1.061 264 L CA 0.469 55.249 54.840 -0.100 0.000 0.807 264 L CB 1.481 43.442 42.059 -0.164 0.000 1.177 264 L HN 0.773 nan 8.230 nan 0.000 0.429 265 Q N 5.107 124.856 119.800 -0.085 0.000 2.360 265 Q HA 0.640 4.982 4.340 0.003 0.000 0.254 265 Q C -0.557 175.393 176.000 -0.083 0.000 0.975 265 Q CA -0.172 55.585 55.803 -0.076 0.000 0.912 265 Q CB 1.499 30.187 28.738 -0.082 0.000 1.212 265 Q HN 0.828 nan 8.270 nan 0.000 0.452 266 A N 3.605 126.386 122.820 -0.065 0.000 3.415 266 A HA 0.218 4.540 4.320 0.003 0.000 0.244 266 A C 0.554 178.104 177.584 -0.056 0.000 0.988 266 A CA -0.333 51.669 52.037 -0.057 0.000 0.991 266 A CB -0.357 18.689 19.000 0.077 0.000 1.240 266 A HN 0.879 nan 8.150 nan 0.000 0.541 267 I N -3.323 117.177 120.570 -0.117 0.000 3.226 267 I HA 0.539 4.711 4.170 0.003 0.000 0.277 267 I C 0.751 176.817 176.117 -0.084 0.000 1.243 267 I CA 0.596 61.854 61.300 -0.069 0.000 1.459 267 I CB 0.388 38.346 38.000 -0.070 0.000 1.093 267 I HN 0.408 nan 8.210 nan 0.000 0.453 268 G N 0.624 109.282 108.800 -0.237 0.000 2.322 268 G HA2 0.457 4.419 3.960 0.003 0.000 0.295 268 G HA3 0.457 4.419 3.960 0.003 0.000 0.295 268 G C -1.955 172.620 174.900 -0.542 0.000 1.369 268 G CA -0.739 44.253 45.100 -0.180 0.000 0.821 268 G HN 0.044 nan 8.290 nan 0.000 0.536 269 F N 0.348 120.324 119.950 0.044 0.000 2.547 269 F HA 0.752 5.282 4.527 0.004 0.000 0.316 269 F C 0.530 176.355 175.800 0.042 0.000 1.121 269 F CA -0.556 57.477 58.000 0.055 0.000 0.911 269 F CB 2.589 41.622 39.000 0.054 0.000 1.179 269 F HN 0.750 nan 8.300 nan 0.000 0.443 270 A N 4.207 127.123 122.820 0.161 0.000 2.292 270 A HA 0.800 5.122 4.320 0.003 0.000 0.319 270 A C -2.763 174.904 177.584 0.138 0.000 1.206 270 A CA -1.960 50.145 52.037 0.114 0.000 0.835 270 A CB 0.494 19.532 19.000 0.062 0.000 1.164 270 A HN 0.426 nan 8.150 nan 0.000 0.505 271 P HA 0.009 nan 4.420 nan 0.000 0.265 271 P C -0.600 176.778 177.300 0.131 0.000 1.193 271 P CA 0.287 63.453 63.100 0.110 0.000 0.765 271 P CB 0.213 31.962 31.700 0.082 0.000 0.823 272 N N 1.488 120.281 118.700 0.155 0.000 2.405 272 N HA 0.154 4.896 4.740 0.003 0.000 0.260 272 N C 0.782 176.484 175.510 0.319 0.000 1.152 272 N CA -0.362 52.816 53.050 0.213 0.000 0.948 272 N CB 0.386 38.980 38.487 0.179 0.000 1.111 272 N HN 0.244 nan 8.380 nan 0.000 0.485 273 V N -0.756 119.315 119.914 0.263 0.000 3.411 273 V HA 0.187 4.309 4.120 0.003 0.000 0.287 273 V C 0.157 176.187 176.094 -0.107 0.000 1.543 273 V CA -0.143 62.239 62.300 0.136 0.000 1.028 273 V CB -0.325 31.529 31.823 0.051 0.000 0.840 273 V HN 0.583 nan 8.190 nan 0.000 0.435 274 E N 0.280 120.498 120.200 0.030 0.000 2.299 274 E HA 0.706 5.058 4.350 0.003 0.000 0.265 274 E C 0.666 177.329 176.600 0.105 0.000 0.911 274 E CA -0.566 55.808 56.400 -0.042 0.000 0.789 274 E CB 1.757 31.459 29.700 0.004 0.000 1.246 274 E HN 0.728 nan 8.360 nan 0.000 0.427 275 G N 0.876 109.720 108.800 0.073 0.000 2.176 275 G HA2 -0.301 3.661 3.960 0.003 0.000 0.232 275 G HA3 -0.301 3.661 3.960 0.003 0.000 0.232 275 G C -0.081 175.053 174.900 0.390 0.000 0.986 275 G CA 0.374 45.604 45.100 0.217 0.000 0.643 275 G HN 0.736 nan 8.290 nan 0.000 0.522 276 Y N -1.829 118.590 120.300 0.199 0.000 2.658 276 Y HA 0.515 5.067 4.550 0.003 0.000 0.273 276 Y C 1.193 177.211 175.900 0.196 0.000 0.992 276 Y CA -1.064 57.135 58.100 0.165 0.000 1.105 276 Y CB 0.133 38.590 38.460 -0.006 0.000 1.188 276 Y HN 1.261 nan 8.280 nan 0.000 0.616 277 G N 1.906 110.756 108.800 0.084 0.000 2.395 277 G HA2 -0.314 3.648 3.960 0.003 0.000 0.300 277 G HA3 -0.314 3.648 3.960 0.003 0.000 0.300 277 G C 0.684 175.647 174.900 0.106 0.000 0.998 277 G CA 0.890 46.053 45.100 0.106 0.000 1.046 277 G HN 0.686 nan 8.290 nan 0.000 0.513 278 L N -0.224 120.928 121.223 -0.118 0.000 2.131 278 L HA -0.093 4.249 4.340 0.003 0.000 0.210 278 L C 2.817 179.608 176.870 -0.133 0.000 1.092 278 L CA 1.914 56.660 54.840 -0.156 0.000 0.759 278 L CB -0.283 41.613 42.059 -0.272 0.000 0.903 278 L HN 0.598 nan 8.230 nan 0.000 0.435 279 D N -0.624 119.724 120.400 -0.086 0.000 2.178 279 D HA -0.195 4.447 4.640 0.003 0.000 0.202 279 D C 1.799 178.078 176.300 -0.035 0.000 0.974 279 D CA 0.915 54.878 54.000 -0.060 0.000 0.841 279 D CB -0.297 40.478 40.800 -0.041 0.000 0.953 279 D HN 0.115 nan 8.370 nan 0.000 0.478 280 K N 0.571 120.975 120.400 0.006 0.000 2.147 280 K HA 0.078 4.400 4.320 0.003 0.000 0.205 280 K C 1.996 178.605 176.600 0.016 0.000 1.049 280 K CA 1.145 57.458 56.287 0.044 0.000 0.936 280 K CB -0.273 32.299 32.500 0.120 0.000 0.722 280 K HN 0.323 nan 8.250 nan 0.000 0.446 281 A N 0.136 122.913 122.820 -0.073 0.000 2.178 281 A HA 0.254 4.576 4.320 0.003 0.000 0.211 281 A C 1.255 178.741 177.584 -0.164 0.000 1.157 281 A CA 0.888 52.809 52.037 -0.194 0.000 0.780 281 A CB -0.086 18.519 19.000 -0.658 0.000 0.828 281 A HN 0.334 nan 8.150 nan 0.000 0.476 282 G N -0.677 108.048 108.800 -0.126 0.000 2.225 282 G HA2 -0.153 3.809 3.960 0.003 0.000 0.264 282 G HA3 -0.153 3.809 3.960 0.003 0.000 0.264 282 G C -0.042 174.783 174.900 -0.124 0.000 1.060 282 G CA 0.141 45.182 45.100 -0.098 0.000 0.833 282 G HN 0.824 nan 8.290 nan 0.000 0.498 283 V N 0.491 120.308 119.914 -0.161 0.000 2.432 283 V HA 0.712 4.833 4.120 0.003 0.000 0.275 283 V C 0.961 176.992 176.094 -0.106 0.000 1.043 283 V CA -0.227 61.981 62.300 -0.153 0.000 0.925 283 V CB 1.240 32.948 31.823 -0.191 0.000 0.985 283 V HN 1.094 nan 8.190 nan 0.000 0.466 284 A N 6.260 129.029 122.820 -0.085 0.000 2.340 284 A HA 0.788 5.110 4.320 0.003 0.000 0.268 284 A C -0.420 177.133 177.584 -0.053 0.000 1.100 284 A CA -0.392 51.607 52.037 -0.063 0.000 0.803 284 A CB 0.388 19.356 19.000 -0.053 0.000 1.043 284 A HN 0.801 nan 8.150 nan 0.000 0.488 285 L N 0.860 122.058 121.223 -0.042 0.000 2.322 285 L HA 0.533 4.875 4.340 0.003 0.000 0.269 285 L C 1.060 177.914 176.870 -0.025 0.000 1.012 285 L CA -0.826 53.996 54.840 -0.030 0.000 0.815 285 L CB 2.100 44.143 42.059 -0.026 0.000 1.295 285 L HN 0.939 nan 8.230 nan 0.000 0.438 286 T N -3.669 110.873 114.554 -0.020 0.000 2.770 286 T HA 0.040 4.392 4.350 0.003 0.000 0.281 286 T C 0.849 175.541 174.700 -0.014 0.000 0.981 286 T CA -0.378 61.711 62.100 -0.018 0.000 0.955 286 T CB 0.693 69.550 68.868 -0.018 0.000 1.060 286 T HN 0.774 nan 8.240 nan 0.000 0.531 287 D N -0.376 120.017 120.400 -0.012 0.000 2.378 287 D HA -0.132 4.510 4.640 0.003 0.000 0.222 287 D C 1.323 177.619 176.300 -0.007 0.000 0.980 287 D CA 0.534 54.529 54.000 -0.010 0.000 0.907 287 D CB -0.128 40.667 40.800 -0.008 0.000 0.899 287 D HN 0.583 nan 8.370 nan 0.000 0.527 288 R N 0.180 120.677 120.500 -0.006 0.000 2.466 288 R HA 0.096 4.438 4.340 0.003 0.000 0.279 288 R C 0.036 176.338 176.300 0.003 0.000 0.976 288 R CA -0.409 55.691 56.100 -0.001 0.000 1.081 288 R CB 0.285 30.585 30.300 0.001 0.000 1.215 288 R HN -0.144 nan 8.270 nan 0.000 0.546 289 K N -0.438 119.962 120.400 -0.000 0.000 3.096 289 K HA -0.194 4.128 4.320 0.003 0.000 0.266 289 K C -0.740 175.868 176.600 0.013 0.000 1.043 289 K CA 1.033 57.323 56.287 0.004 0.000 0.758 289 K CB -1.903 30.601 32.500 0.007 0.000 1.260 289 K HN 0.399 nan 8.250 nan 0.000 0.481 290 A N 0.125 122.950 122.820 0.008 0.000 2.413 290 A HA 0.754 5.076 4.320 0.003 0.000 0.307 290 A C 0.282 177.867 177.584 0.002 0.000 1.087 290 A CA -0.854 51.191 52.037 0.014 0.000 0.750 290 A CB 0.971 19.976 19.000 0.008 0.000 1.296 290 A HN 0.232 nan 8.150 nan 0.000 0.423 291 I N 2.186 122.762 120.570 0.010 0.000 2.587 291 I HA 0.189 4.361 4.170 0.003 0.000 0.284 291 I C 1.338 177.442 176.117 -0.021 0.000 1.134 291 I CA 0.367 61.664 61.300 -0.004 0.000 1.410 291 I CB 0.455 38.463 38.000 0.013 0.000 1.392 291 I HN 0.735 nan 8.210 nan 0.000 0.545 292 G N 6.054 114.834 108.800 -0.033 0.000 2.441 292 G HA2 0.466 4.428 3.960 0.003 0.000 0.243 292 G HA3 0.466 4.428 3.960 0.003 0.000 0.243 292 G C -0.371 174.502 174.900 -0.044 0.000 1.281 292 G CA -0.221 44.856 45.100 -0.039 0.000 0.854 292 G HN 0.644 nan 8.290 nan 0.000 0.560 293 V N -0.245 119.644 119.914 -0.042 0.000 3.120 293 V HA 0.736 4.858 4.120 0.003 0.000 0.303 293 V C -0.855 175.228 176.094 -0.020 0.000 1.238 293 V CA -1.106 61.173 62.300 -0.035 0.000 1.008 293 V CB 2.039 33.850 31.823 -0.020 0.000 1.064 293 V HN 0.812 nan 8.190 nan 0.000 0.434 294 D N 0.154 120.561 120.400 0.012 0.000 2.529 294 D HA 0.314 4.956 4.640 0.003 0.000 0.273 294 D C 0.521 176.863 176.300 0.069 0.000 1.197 294 D CA -0.434 53.597 54.000 0.051 0.000 1.070 294 D CB 0.377 41.233 40.800 0.095 0.000 1.134 294 D HN 0.526 nan 8.370 nan 0.000 0.590 295 D N -1.453 118.986 120.400 0.065 0.000 2.411 295 D HA -0.095 4.547 4.640 0.003 0.000 0.226 295 D C -0.092 176.068 176.300 -0.233 0.000 0.988 295 D CA 1.038 54.989 54.000 -0.082 0.000 0.938 295 D CB -0.084 40.608 40.800 -0.179 0.000 0.883 295 D HN 0.346 nan 8.370 nan 0.000 0.525 299 T N 0.061 114.459 114.554 -0.260 0.000 2.793 299 T HA 0.108 4.460 4.350 0.003 0.000 0.299 299 T C 1.468 176.076 174.700 -0.154 0.000 1.038 299 T CA -0.018 61.983 62.100 -0.164 0.000 0.948 299 T CB 0.415 69.187 68.868 -0.161 0.000 1.231 299 T HN 0.696 nan 8.240 nan 0.000 0.538 300 N N -0.287 118.343 118.700 -0.117 0.000 2.364 300 N HA -0.081 4.661 4.740 0.003 0.000 0.183 300 N C 0.315 175.764 175.510 -0.101 0.000 1.022 300 N CA 0.472 53.467 53.050 -0.093 0.000 0.883 300 N CB -0.858 37.586 38.487 -0.073 0.000 0.965 300 N HN 0.405 nan 8.380 nan 0.000 0.438 301 V N 1.553 121.382 119.914 -0.141 0.000 2.385 301 V HA 0.313 4.435 4.120 0.003 0.000 0.269 301 V C 1.871 177.865 176.094 -0.167 0.000 1.043 301 V CA -0.279 61.935 62.300 -0.144 0.000 0.906 301 V CB 0.524 32.213 31.823 -0.223 0.000 0.995 301 V HN 0.318 nan 8.190 nan 0.000 0.467 302 G N 3.944 112.712 108.800 -0.053 0.000 2.624 302 G HA2 -0.293 3.669 3.960 0.003 0.000 0.221 302 G HA3 -0.293 3.669 3.960 0.003 0.000 0.221 302 G C 1.064 175.952 174.900 -0.020 0.000 1.169 302 G CA 1.505 46.588 45.100 -0.028 0.000 0.771 302 G HN 0.980 nan 8.290 nan 0.000 0.598 303 H N -0.580 118.494 119.070 0.008 0.000 2.524 303 H HA 0.396 4.953 4.556 0.003 0.000 0.280 303 H C 0.283 175.728 175.328 0.196 0.000 1.018 303 H CA -0.488 55.650 56.048 0.151 0.000 1.165 303 H CB -0.268 29.616 29.762 0.203 0.000 1.411 303 H HN 0.265 nan 8.280 nan 0.000 0.569 304 I N 1.867 122.273 120.570 -0.273 0.000 2.389 304 I HA 0.226 4.397 4.170 0.003 0.000 0.288 304 I C -0.988 175.006 176.117 -0.205 0.000 0.999 304 I CA -0.941 60.251 61.300 -0.180 0.000 1.129 304 I CB 1.078 38.892 38.000 -0.311 0.000 1.288 304 I HN -0.096 nan 8.210 nan 0.000 0.444 305 Y N 4.287 124.551 120.300 -0.060 0.000 2.487 305 Y HA 0.767 5.320 4.550 0.005 0.000 0.337 305 Y C 0.262 176.146 175.900 -0.027 0.000 1.076 305 Y CA -1.103 56.981 58.100 -0.027 0.000 1.115 305 Y CB 1.928 40.386 38.460 -0.003 0.000 1.235 305 Y HN 0.534 nan 8.280 nan 0.000 0.468 306 A N 3.353 126.248 122.820 0.126 0.000 2.359 306 A HA 0.843 5.165 4.320 0.003 0.000 0.303 306 A C -1.002 176.620 177.584 0.064 0.000 1.066 306 A CA -0.595 51.485 52.037 0.071 0.000 0.730 306 A CB 0.507 19.528 19.000 0.036 0.000 1.211 306 A HN 0.757 nan 8.150 nan 0.000 0.439 307 I N -0.576 120.016 120.570 0.037 0.000 3.042 307 I HA 0.971 5.143 4.170 0.003 0.000 0.310 307 I C 0.444 176.556 176.117 -0.009 0.000 1.117 307 I CA -0.341 60.970 61.300 0.018 0.000 1.003 307 I CB 2.120 40.121 38.000 0.003 0.000 1.228 307 I HN 1.766 nan 8.210 nan 0.000 0.443 308 G N 2.861 111.649 108.800 -0.019 0.000 2.615 308 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 308 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 308 G C -0.117 174.766 174.900 -0.028 0.000 1.339 308 G CA 0.377 45.454 45.100 -0.039 0.000 0.884 308 G HN 0.817 nan 8.290 nan 0.000 0.559 309 D N -0.686 119.693 120.400 -0.035 0.000 2.221 309 D HA -0.072 4.570 4.640 0.003 0.000 0.204 309 D C 2.516 178.823 176.300 0.013 0.000 0.982 309 D CA 1.343 55.333 54.000 -0.018 0.000 0.857 309 D CB -0.275 40.509 40.800 -0.027 0.000 0.934 309 D HN 0.544 nan 8.370 nan 0.000 0.475 310 V N 2.101 122.026 119.914 0.019 0.000 2.546 310 V HA -0.244 3.878 4.120 0.003 0.000 0.254 310 V C 1.540 177.654 176.094 0.034 0.000 1.076 310 V CA 2.223 64.550 62.300 0.045 0.000 1.087 310 V CB -0.540 31.316 31.823 0.055 0.000 0.674 310 V HN 0.424 nan 8.190 nan 0.000 0.470 311 N N -0.965 117.740 118.700 0.009 0.000 2.280 311 N HA 0.132 4.874 4.740 0.003 0.000 0.192 311 N C 1.393 176.889 175.510 -0.023 0.000 1.109 311 N CA 0.685 53.728 53.050 -0.010 0.000 0.855 311 N CB 0.427 38.898 38.487 -0.027 0.000 0.974 311 N HN 0.453 nan 8.380 nan 0.000 0.482 312 G N 1.718 110.513 108.800 -0.008 0.000 2.269 312 G HA2 -0.306 3.656 3.960 0.003 0.000 0.277 312 G HA3 -0.306 3.656 3.960 0.003 0.000 0.277 312 G C 0.719 175.603 174.900 -0.027 0.000 1.008 312 G CA 0.768 45.866 45.100 -0.003 0.000 0.774 312 G HN 0.358 nan 8.290 nan 0.000 0.511 313 L N -1.607 119.575 121.223 -0.069 0.000 1.988 313 L HA 0.253 4.595 4.340 0.003 0.000 0.207 313 L C 1.569 178.424 176.870 -0.024 0.000 1.071 313 L CA 1.190 55.953 54.840 -0.127 0.000 0.744 313 L CB 0.005 41.846 42.059 -0.363 0.000 0.893 313 L HN 0.327 nan 8.230 nan 0.000 0.433 314 L N 0.117 121.355 121.223 0.025 0.000 2.666 314 L HA 0.209 4.551 4.340 0.003 0.000 0.258 314 L C -0.766 176.096 176.870 -0.013 0.000 0.991 314 L CA -0.387 54.480 54.840 0.044 0.000 0.916 314 L CB 1.352 43.475 42.059 0.107 0.000 1.199 314 L HN 0.165 nan 8.230 nan 0.000 0.439 315 Q N 5.187 124.974 119.800 -0.023 0.000 2.736 315 Q HA 0.316 4.658 4.340 0.003 0.000 0.234 315 Q C -0.978 174.952 176.000 -0.116 0.000 1.354 315 Q CA 0.467 56.230 55.803 -0.066 0.000 0.891 315 Q CB 0.104 28.813 28.738 -0.048 0.000 1.665 315 Q HN 0.495 nan 8.270 nan 0.000 0.563 316 L N -1.295 119.828 121.223 -0.167 0.000 2.409 316 L HA 0.493 4.835 4.340 0.003 0.000 0.255 316 L C 0.695 177.398 176.870 -0.279 0.000 1.027 316 L CA -0.709 53.991 54.840 -0.233 0.000 0.834 316 L CB 1.351 43.204 42.059 -0.343 0.000 1.426 316 L HN 0.334 nan 8.230 nan 0.000 0.411 317 A N -0.074 122.629 122.820 -0.196 0.000 1.873 317 A HA -0.165 4.157 4.320 0.003 0.000 0.215 317 A C 1.984 179.493 177.584 -0.124 0.000 1.186 317 A CA 1.715 53.681 52.037 -0.118 0.000 0.616 317 A CB -0.845 18.141 19.000 -0.022 0.000 0.823 317 A HN 0.938 nan 8.150 nan 0.000 0.442 318 H N -0.593 118.456 119.070 -0.035 0.000 2.421 318 H HA -0.052 4.505 4.556 0.003 0.000 0.298 318 H C 1.993 177.294 175.328 -0.044 0.000 1.087 318 H CA 1.614 57.640 56.048 -0.037 0.000 1.330 318 H CB -1.375 28.375 29.762 -0.020 0.000 1.388 318 H HN 0.239 nan 8.280 nan 0.000 0.526 319 V N 2.111 121.768 119.914 -0.428 0.000 2.261 319 V HA -0.256 3.866 4.120 0.003 0.000 0.246 319 V C 3.238 179.263 176.094 -0.115 0.000 1.047 319 V CA 1.895 64.063 62.300 -0.220 0.000 1.015 319 V CB -1.257 30.436 31.823 -0.216 0.000 0.642 319 V HN 0.624 nan 8.190 nan 0.000 0.446 320 A N -0.236 122.504 122.820 -0.133 0.000 1.883 320 A HA -0.289 4.033 4.320 0.003 0.000 0.217 320 A C 2.189 179.708 177.584 -0.108 0.000 1.186 320 A CA 2.196 54.171 52.037 -0.103 0.000 0.624 320 A CB -0.556 18.372 19.000 -0.120 0.000 0.822 320 A HN 0.657 nan 8.150 nan 0.000 0.444 321 E N -0.410 119.718 120.200 -0.120 0.000 2.051 321 E HA -0.107 4.245 4.350 0.003 0.000 0.192 321 E C 2.363 178.913 176.600 -0.083 0.000 0.991 321 E CA 0.957 57.280 56.400 -0.128 0.000 0.799 321 E CB -0.327 29.308 29.700 -0.108 0.000 0.748 321 E HN 0.619 nan 8.360 nan 0.000 0.449 322 A N 1.303 124.090 122.820 -0.055 0.000 1.940 322 A HA -0.276 4.046 4.320 0.003 0.000 0.219 322 A C 2.050 179.611 177.584 -0.038 0.000 1.176 322 A CA 1.574 53.585 52.037 -0.042 0.000 0.631 322 A CB -0.465 18.508 19.000 -0.045 0.000 0.814 322 A HN 0.205 nan 8.150 nan 0.000 0.446 323 Q N -0.890 118.893 119.800 -0.028 0.000 2.123 323 Q HA -0.051 4.291 4.340 0.003 0.000 0.199 323 Q C 2.225 178.218 176.000 -0.013 0.000 0.966 323 Q CA 0.961 56.767 55.803 0.005 0.000 0.845 323 Q CB -0.411 28.350 28.738 0.038 0.000 0.907 323 Q HN 0.678 nan 8.270 nan 0.000 0.439 324 G N 0.555 109.325 108.800 -0.050 0.000 2.440 324 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 324 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 324 G C 1.519 176.378 174.900 -0.068 0.000 1.154 324 G CA 0.976 46.032 45.100 -0.073 0.000 0.767 324 G HN 0.200 nan 8.290 nan 0.000 0.552 325 V N 0.564 120.444 119.914 -0.055 0.000 2.261 325 V HA -0.186 3.936 4.120 0.003 0.000 0.246 325 V C 3.037 179.116 176.094 -0.024 0.000 1.047 325 V CA 1.600 63.876 62.300 -0.040 0.000 1.015 325 V CB -0.659 31.147 31.823 -0.027 0.000 0.642 325 V HN 0.244 nan 8.190 nan 0.000 0.446 326 V N 0.319 120.230 119.914 -0.006 0.000 2.332 326 V HA -0.301 3.821 4.120 0.003 0.000 0.248 326 V C 2.673 178.790 176.094 0.038 0.000 1.055 326 V CA 2.118 64.436 62.300 0.030 0.000 1.038 326 V CB -1.245 30.592 31.823 0.024 0.000 0.651 326 V HN 0.568 nan 8.190 nan 0.000 0.450 327 A N 0.188 123.001 122.820 -0.012 0.000 1.835 327 A HA -0.147 4.175 4.320 0.003 0.000 0.215 327 A C 2.490 179.884 177.584 -0.316 0.000 1.199 327 A CA 2.348 54.288 52.037 -0.161 0.000 0.615 327 A CB -1.178 17.737 19.000 -0.140 0.000 0.838 327 A HN 0.593 nan 8.150 nan 0.000 0.444 328 A N -0.626 122.070 122.820 -0.207 0.000 1.917 328 A HA -0.257 4.065 4.320 0.003 0.000 0.219 328 A C 1.960 179.476 177.584 -0.114 0.000 1.182 328 A CA 2.107 54.043 52.037 -0.169 0.000 0.633 328 A CB -0.660 18.278 19.000 -0.103 0.000 0.819 328 A HN 0.675 nan 8.150 nan 0.000 0.448 329 E N -1.324 118.839 120.200 -0.062 0.000 2.072 329 E HA -0.113 4.239 4.350 0.003 0.000 0.191 329 E C 2.109 178.711 176.600 0.005 0.000 0.985 329 E CA 1.518 57.911 56.400 -0.012 0.000 0.801 329 E CB -0.141 29.572 29.700 0.022 0.000 0.750 329 E HN 0.620 nan 8.360 nan 0.000 0.452 330 T N 0.890 115.451 114.554 0.012 0.000 2.777 330 T HA -0.113 4.239 4.350 0.003 0.000 0.266 330 T C 1.876 176.583 174.700 0.012 0.000 1.040 330 T CA 0.900 63.038 62.100 0.064 0.000 1.141 330 T CB -0.139 68.850 68.868 0.202 0.000 0.868 330 T HN 0.111 nan 8.240 nan 0.000 0.444 331 I N 1.466 121.963 120.570 -0.121 0.000 2.113 331 I HA -0.188 3.984 4.170 0.003 0.000 0.238 331 I C 2.902 179.014 176.117 -0.008 0.000 1.070 331 I CA 1.313 62.566 61.300 -0.077 0.000 1.332 331 I CB -0.535 37.344 38.000 -0.201 0.000 1.044 331 I HN 0.167 nan 8.210 nan 0.000 0.402 332 A N 0.467 123.272 122.820 -0.025 0.000 2.131 332 A HA 0.010 4.332 4.320 0.003 0.000 0.220 332 A C 1.895 179.488 177.584 0.015 0.000 1.158 332 A CA 1.198 53.236 52.037 0.001 0.000 0.665 332 A CB -1.082 17.915 19.000 -0.005 0.000 0.795 332 A HN 0.738 nan 8.150 nan 0.000 0.460 333 G N -2.245 106.567 108.800 0.019 0.000 2.182 333 G HA2 0.133 4.095 3.960 0.003 0.000 0.248 333 G HA3 0.133 4.095 3.960 0.003 0.000 0.248 333 G C 0.244 175.160 174.900 0.027 0.000 1.042 333 G CA 0.483 45.599 45.100 0.025 0.000 0.775 333 G HN 1.587 nan 8.290 nan 0.000 0.501 334 A N -0.553 122.284 122.820 0.028 0.000 2.269 334 A HA 0.761 5.083 4.320 0.003 0.000 0.319 334 A C 0.459 178.071 177.584 0.046 0.000 1.110 334 A CA -0.440 51.616 52.037 0.031 0.000 0.847 334 A CB 0.649 19.663 19.000 0.023 0.000 1.161 334 A HN 0.452 nan 8.150 nan 0.000 0.497 335 E N 0.396 120.623 120.200 0.046 0.000 2.415 335 E HA 0.282 4.634 4.350 0.003 0.000 0.263 335 E C -0.046 176.597 176.600 0.071 0.000 0.995 335 E CA 0.492 56.928 56.400 0.060 0.000 0.915 335 E CB 0.615 30.345 29.700 0.051 0.000 0.951 335 E HN 0.581 nan 8.360 nan 0.000 0.449 336 T N 2.208 116.821 114.554 0.099 0.000 2.669 336 T HA 0.623 4.975 4.350 0.003 0.000 0.283 336 T C -1.977 172.783 174.700 0.100 0.000 1.019 336 T CA -0.723 61.437 62.100 0.099 0.000 1.039 336 T CB 1.037 69.979 68.868 0.124 0.000 1.374 336 T HN 0.218 nan 8.240 nan 0.000 0.523 337 L N 1.741 123.001 121.223 0.061 0.000 2.562 337 L HA 0.555 4.897 4.340 0.003 0.000 0.266 337 L C -0.134 176.687 176.870 -0.080 0.000 0.949 337 L CA -0.223 54.626 54.840 0.015 0.000 0.879 337 L CB 1.776 43.864 42.059 0.049 0.000 1.278 337 L HN 0.749 nan 8.230 nan 0.000 0.404 338 T N 4.139 118.584 114.554 -0.181 0.000 2.932 338 T HA 0.203 4.555 4.350 0.003 0.000 0.312 338 T C 1.576 176.165 174.700 -0.186 0.000 1.071 338 T CA 0.096 62.031 62.100 -0.275 0.000 1.128 338 T CB 0.320 68.948 68.868 -0.401 0.000 0.984 338 T HN 0.630 nan 8.240 nan 0.000 0.549 339 L N 3.910 125.031 121.223 -0.171 0.000 2.201 339 L HA 0.190 4.532 4.340 0.003 0.000 0.212 339 L C 1.915 178.663 176.870 -0.203 0.000 1.105 339 L CA 0.804 55.518 54.840 -0.210 0.000 0.775 339 L CB -1.440 40.419 42.059 -0.332 0.000 0.913 339 L HN 1.115 nan 8.230 nan 0.000 0.440 340 G N 0.425 109.148 108.800 -0.129 0.000 2.527 340 G HA2 -0.322 3.640 3.960 0.003 0.000 0.227 340 G HA3 -0.322 3.640 3.960 0.003 0.000 0.227 340 G C -0.519 174.392 174.900 0.018 0.000 1.291 340 G CA -0.053 45.001 45.100 -0.076 0.000 0.904 340 G HN 0.311 nan 8.290 nan 0.000 0.577 341 D N 0.042 120.453 120.400 0.018 0.000 2.356 341 D HA 0.354 4.996 4.640 0.003 0.000 0.272 341 D C 1.502 177.856 176.300 0.090 0.000 1.337 341 D CA 0.161 54.207 54.000 0.077 0.000 0.970 341 D CB -0.027 40.804 40.800 0.051 0.000 1.092 341 D HN 0.496 nan 8.370 nan 0.000 0.516 342 H N 2.355 121.420 119.070 -0.009 0.000 2.518 342 H HA -0.048 4.510 4.556 0.003 0.000 0.294 342 H C 0.807 176.150 175.328 0.025 0.000 1.083 342 H CA 0.967 57.015 56.048 0.001 0.000 1.264 342 H CB 0.083 29.840 29.762 -0.007 0.000 1.370 342 H HN 0.325 nan 8.280 nan 0.000 0.560 346 P HA 0.522 nan 4.420 nan 0.000 0.276 346 P C -1.561 175.856 177.300 0.194 0.000 1.244 346 P CA -0.452 62.725 63.100 0.129 0.000 0.801 346 P CB 1.369 33.058 31.700 -0.019 0.000 1.006 347 R N 0.270 120.845 120.500 0.125 0.000 2.734 347 R HA 0.889 5.231 4.340 0.003 0.000 0.271 347 R C -1.313 175.001 176.300 0.023 0.000 1.021 347 R CA -0.892 55.294 56.100 0.143 0.000 0.893 347 R CB 1.220 31.604 30.300 0.140 0.000 1.244 347 R HN 0.597 nan 8.270 nan 0.000 0.464 348 A N 0.167 122.988 122.820 0.002 0.000 2.594 348 A HA 0.697 5.019 4.320 0.003 0.000 0.296 348 A C -1.357 176.093 177.584 -0.223 0.000 1.061 348 A CA -0.789 51.120 52.037 -0.214 0.000 0.689 348 A CB 2.012 20.720 19.000 -0.487 0.000 1.280 348 A HN 0.541 nan 8.150 nan 0.000 0.406 349 T N 1.748 116.120 114.554 -0.304 0.000 2.770 349 T HA 0.491 4.843 4.350 0.003 0.000 0.283 349 T C -0.606 173.903 174.700 -0.318 0.000 0.988 349 T CA 0.154 62.164 62.100 -0.149 0.000 0.957 349 T CB -0.001 68.825 68.868 -0.069 0.000 0.930 349 T HN 0.366 nan 8.240 nan 0.000 0.443 350 F N 2.535 122.445 119.950 -0.067 0.000 2.949 350 F HA 0.247 4.776 4.527 0.003 0.000 0.291 350 F C 1.485 177.177 175.800 -0.180 0.000 1.214 350 F CA -1.090 56.844 58.000 -0.111 0.000 1.381 350 F CB -0.704 38.241 39.000 -0.092 0.000 1.066 350 F HN 0.594 nan 8.300 nan 0.000 0.520 351 C N -1.293 117.918 119.300 -0.149 0.000 2.352 351 C HA 0.781 5.243 4.460 0.003 0.000 0.387 351 C C 0.021 174.704 174.990 -0.510 0.000 1.294 351 C CA -0.908 57.813 59.018 -0.495 0.000 2.137 351 C CB 0.986 28.522 27.740 -0.341 0.000 2.146 351 C HN 0.411 nan 8.230 nan 0.000 0.559 352 Q N 1.820 121.121 119.800 -0.831 0.000 2.333 352 Q HA 0.614 4.956 4.340 0.003 0.000 0.268 352 Q C -2.386 173.592 176.000 -0.038 0.000 1.007 352 Q CA -1.602 54.039 55.803 -0.269 0.000 0.810 352 Q CB 1.546 30.264 28.738 -0.032 0.000 1.264 352 Q HN 0.707 nan 8.270 nan 0.000 0.452 353 P HA 0.063 nan 4.420 nan 0.000 0.274 353 P C -0.704 176.519 177.300 -0.128 0.000 1.237 353 P CA -0.133 62.928 63.100 -0.064 0.000 0.793 353 P CB 1.045 32.728 31.700 -0.029 0.000 0.977 354 N N -0.589 117.995 118.700 -0.192 0.000 2.354 354 N HA 0.293 5.035 4.740 0.003 0.000 0.246 354 N C -0.705 174.682 175.510 -0.206 0.000 1.285 354 N CA -0.566 52.334 53.050 -0.249 0.000 0.925 354 N CB 0.506 38.792 38.487 -0.335 0.000 1.174 354 N HN 0.158 nan 8.380 nan 0.000 0.478 355 V N 0.652 120.424 119.914 -0.236 0.000 2.569 355 V HA 0.631 4.753 4.120 0.003 0.000 0.301 355 V C -0.799 175.175 176.094 -0.200 0.000 1.044 355 V CA -0.614 61.581 62.300 -0.174 0.000 0.874 355 V CB 1.289 33.041 31.823 -0.119 0.000 1.002 355 V HN 0.789 nan 8.190 nan 0.000 0.424 356 A N 3.905 126.640 122.820 -0.142 0.000 2.414 356 A HA 1.040 5.362 4.320 0.003 0.000 0.306 356 A C -0.329 177.239 177.584 -0.028 0.000 1.054 356 A CA -0.079 51.892 52.037 -0.110 0.000 0.724 356 A CB 2.100 21.031 19.000 -0.115 0.000 1.267 356 A HN 1.397 nan 8.150 nan 0.000 0.418 357 S N 0.241 115.950 115.700 0.015 0.000 2.611 357 S HA 0.887 5.359 4.470 0.003 0.000 0.268 357 S C -0.899 173.759 174.600 0.098 0.000 1.156 357 S CA -0.331 57.879 58.200 0.017 0.000 0.817 357 S CB 1.091 64.351 63.200 0.099 0.000 1.122 357 S HN 2.167 nan 8.310 nan 0.000 0.466 358 F N -1.248 118.611 119.950 -0.150 0.000 2.744 358 F HA 0.790 5.319 4.527 0.004 0.000 0.311 358 F C 0.195 175.926 175.800 -0.115 0.000 1.144 358 F CA 0.260 58.205 58.000 -0.092 0.000 0.938 358 F CB 0.699 39.647 39.000 -0.087 0.000 1.292 358 F HN 1.895 nan 8.300 nan 0.000 0.444 359 G N 1.275 109.962 108.800 -0.188 0.000 2.562 359 G HA2 -0.150 3.812 3.960 0.003 0.000 0.250 359 G HA3 -0.150 3.812 3.960 0.003 0.000 0.250 359 G C -1.215 173.585 174.900 -0.166 0.000 1.269 359 G CA -0.295 44.641 45.100 -0.273 0.000 0.919 359 G HN 1.091 nan 8.290 nan 0.000 0.574 360 L N 1.145 122.272 121.223 -0.160 0.000 2.379 360 L HA 0.593 4.935 4.340 0.003 0.000 0.269 360 L C 1.555 178.465 176.870 0.067 0.000 1.084 360 L CA -0.303 54.507 54.840 -0.051 0.000 0.802 360 L CB 1.339 43.337 42.059 -0.103 0.000 1.175 360 L HN 1.015 nan 8.230 nan 0.000 0.448 361 T N -3.149 111.402 114.554 -0.005 0.000 2.816 361 T HA 0.101 4.453 4.350 0.003 0.000 0.282 361 T C 0.883 175.524 174.700 -0.099 0.000 0.993 361 T CA -0.531 61.451 62.100 -0.197 0.000 0.994 361 T CB 1.510 70.224 68.868 -0.257 0.000 1.025 361 T HN 0.781 nan 8.240 nan 0.000 0.529 362 E N 0.050 120.171 120.200 -0.132 0.000 2.049 362 E HA -0.305 4.047 4.350 0.003 0.000 0.198 362 E C 2.103 178.679 176.600 -0.039 0.000 1.007 362 E CA 1.452 57.818 56.400 -0.057 0.000 0.809 362 E CB -0.178 29.488 29.700 -0.056 0.000 0.749 362 E HN 0.687 nan 8.360 nan 0.000 0.450 363 Q N 0.473 120.242 119.800 -0.051 0.000 2.124 363 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 363 Q C 2.026 178.022 176.000 -0.006 0.000 0.977 363 Q CA 1.979 57.767 55.803 -0.025 0.000 0.850 363 Q CB -0.050 28.669 28.738 -0.032 0.000 0.901 363 Q HN 0.433 nan 8.270 nan 0.000 0.429 364 Q N -0.985 118.806 119.800 -0.015 0.000 2.050 364 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 364 Q C 2.059 178.082 176.000 0.038 0.000 0.980 364 Q CA 1.365 57.173 55.803 0.009 0.000 0.840 364 Q CB -0.316 28.420 28.738 -0.003 0.000 0.898 364 Q HN 0.461 nan 8.270 nan 0.000 0.424 365 A N 1.387 124.210 122.820 0.004 0.000 1.978 365 A HA -0.209 4.113 4.320 0.003 0.000 0.220 365 A C 2.020 179.694 177.584 0.150 0.000 1.170 365 A CA 1.302 53.344 52.037 0.008 0.000 0.636 365 A CB -0.352 18.585 19.000 -0.106 0.000 0.810 365 A HN 0.204 nan 8.150 nan 0.000 0.448 366 R N -0.540 120.012 120.500 0.086 0.000 2.057 366 R HA -0.076 4.266 4.340 0.003 0.000 0.229 366 R C 1.746 178.098 176.300 0.087 0.000 1.136 366 R CA 1.289 57.442 56.100 0.087 0.000 0.952 366 R CB -0.492 29.835 30.300 0.044 0.000 0.848 366 R HN 0.470 nan 8.270 nan 0.000 0.430 367 N N 1.327 120.066 118.700 0.066 0.000 2.258 367 N HA -0.173 4.569 4.740 0.003 0.000 0.187 367 N C 0.777 176.327 175.510 0.068 0.000 1.012 367 N CA 1.223 54.305 53.050 0.053 0.000 0.870 367 N CB -0.117 38.394 38.487 0.040 0.000 0.977 367 N HN 0.406 nan 8.380 nan 0.000 0.434 368 E N -0.290 119.985 120.200 0.126 0.000 2.403 368 E HA 0.179 4.531 4.350 0.003 0.000 0.188 368 E C 0.416 177.033 176.600 0.028 0.000 1.056 368 E CA -0.148 56.330 56.400 0.130 0.000 0.892 368 E CB -0.086 29.786 29.700 0.286 0.000 1.049 368 E HN 0.312 nan 8.360 nan 0.000 0.465 369 G N 1.423 110.244 108.800 0.035 0.000 2.273 369 G HA2 -0.308 3.654 3.960 0.003 0.000 0.280 369 G HA3 -0.308 3.654 3.960 0.003 0.000 0.280 369 G C -0.379 174.462 174.900 -0.098 0.000 1.047 369 G CA 0.215 45.292 45.100 -0.038 0.000 0.869 369 G HN 0.270 nan 8.290 nan 0.000 0.502 370 Y N -0.656 119.650 120.300 0.011 0.000 2.403 370 Y HA 0.470 5.022 4.550 0.003 0.000 0.323 370 Y C 0.808 176.714 175.900 0.011 0.000 1.226 370 Y CA -0.765 57.344 58.100 0.014 0.000 1.235 370 Y CB 1.150 39.621 38.460 0.018 0.000 1.248 370 Y HN 0.086 nan 8.280 nan 0.000 0.489 371 D N 1.742 122.250 120.400 0.180 0.000 2.619 371 D HA 0.121 4.763 4.640 0.003 0.000 0.224 371 D C -0.755 175.607 176.300 0.104 0.000 1.133 371 D CA 0.047 54.107 54.000 0.100 0.000 1.017 371 D CB -0.338 40.500 40.800 0.063 0.000 1.077 371 D HN 0.181 nan 8.370 nan 0.000 0.503 372 V N 2.249 122.225 119.914 0.103 0.000 2.644 372 V HA 0.014 4.136 4.120 0.003 0.000 0.305 372 V C 0.523 176.644 176.094 0.046 0.000 1.053 372 V CA 0.158 62.499 62.300 0.069 0.000 1.186 372 V CB 1.163 33.019 31.823 0.054 0.000 0.895 372 V HN 0.163 nan 8.190 nan 0.000 0.490 373 V N 5.736 125.673 119.914 0.039 0.000 2.569 373 V HA 0.500 4.622 4.120 0.003 0.000 0.301 373 V C -0.314 175.802 176.094 0.036 0.000 1.044 373 V CA -0.533 61.789 62.300 0.036 0.000 0.874 373 V CB 1.916 33.762 31.823 0.038 0.000 1.002 373 V HN 0.583 nan 8.190 nan 0.000 0.424 374 V N 2.792 122.726 119.914 0.034 0.000 2.815 374 V HA 0.960 5.082 4.120 0.003 0.000 0.314 374 V C 0.091 176.210 176.094 0.040 0.000 1.064 374 V CA -0.529 61.791 62.300 0.035 0.000 0.952 374 V CB 2.100 33.935 31.823 0.020 0.000 1.020 374 V HN 1.061 nan 8.190 nan 0.000 0.439 375 A N 3.426 126.271 122.820 0.043 0.000 2.414 375 A HA 0.706 5.028 4.320 0.003 0.000 0.286 375 A C -0.734 176.867 177.584 0.028 0.000 1.073 375 A CA -0.700 51.364 52.037 0.044 0.000 0.727 375 A CB 1.056 20.086 19.000 0.050 0.000 1.215 375 A HN 0.719 nan 8.150 nan 0.000 0.430 376 K N 1.003 121.409 120.400 0.010 0.000 2.203 376 K HA 0.700 5.022 4.320 0.003 0.000 0.251 376 K C -1.836 174.739 176.600 -0.042 0.000 0.944 376 K CA -0.488 55.780 56.287 -0.032 0.000 0.829 376 K CB 2.252 34.664 32.500 -0.147 0.000 1.125 376 K HN 0.576 nan 8.250 nan 0.000 0.430 377 F N 4.409 124.187 119.950 -0.288 0.000 2.585 377 F HA 0.328 4.857 4.527 0.004 0.000 0.319 377 F C -2.569 172.942 175.800 -0.482 0.000 1.165 377 F CA -2.068 55.648 58.000 -0.475 0.000 0.949 377 F CB 1.769 40.524 39.000 -0.407 0.000 1.218 377 F HN 0.324 nan 8.300 nan 0.000 0.453 378 P HA 0.189 nan 4.420 nan 0.000 0.282 378 P C 0.128 176.995 177.300 -0.721 0.000 1.249 378 P CA -0.117 62.581 63.100 -0.670 0.000 0.806 378 P CB 1.108 32.502 31.700 -0.510 0.000 0.984 379 F N 0.413 120.244 119.950 -0.197 0.000 2.661 379 F HA -0.059 4.469 4.527 0.003 0.000 0.298 379 F C 2.355 178.058 175.800 -0.161 0.000 1.137 379 F CA 1.337 59.258 58.000 -0.133 0.000 1.454 379 F CB -1.150 37.802 39.000 -0.080 0.000 1.103 379 F HN 0.291 nan 8.300 nan 0.000 0.577 380 T N -2.968 111.584 114.554 -0.003 0.000 3.072 380 T HA 0.063 4.415 4.350 0.003 0.000 0.266 380 T C 1.618 176.475 174.700 0.262 0.000 1.127 380 T CA 0.821 62.978 62.100 0.095 0.000 1.107 380 T CB -0.254 68.681 68.868 0.112 0.000 0.910 380 T HN 0.169 nan 8.240 nan 0.000 0.513 381 A N 0.977 123.802 122.820 0.009 0.000 2.500 381 A HA 0.342 4.664 4.320 0.003 0.000 0.267 381 A C 0.607 178.323 177.584 0.220 0.000 1.290 381 A CA -0.645 51.420 52.037 0.047 0.000 0.928 381 A CB -0.136 18.726 19.000 -0.229 0.000 1.066 381 A HN 0.472 nan 8.150 nan 0.000 0.516 382 N N 0.339 119.210 118.700 0.286 0.000 2.407 382 N HA 0.442 5.184 4.740 0.003 0.000 0.277 382 N C 0.964 176.681 175.510 0.345 0.000 0.995 382 N CA 0.510 53.785 53.050 0.375 0.000 0.903 382 N CB 1.792 40.563 38.487 0.472 0.000 1.218 382 N HN 0.046 nan 8.380 nan 0.000 0.487 383 A N 4.403 127.405 122.820 0.304 0.000 1.865 383 A HA -0.214 4.108 4.320 0.003 0.000 0.217 383 A C 2.030 179.706 177.584 0.154 0.000 1.191 383 A CA 1.695 53.879 52.037 0.244 0.000 0.623 383 A CB -0.400 18.740 19.000 0.234 0.000 0.826 383 A HN 0.752 nan 8.150 nan 0.000 0.444 384 K N 0.151 120.597 120.400 0.077 0.000 2.063 384 K HA -0.051 4.271 4.320 0.003 0.000 0.208 384 K C 1.988 178.581 176.600 -0.013 0.000 1.048 384 K CA 1.805 58.097 56.287 0.009 0.000 0.928 384 K CB -0.630 31.861 32.500 -0.014 0.000 0.713 384 K HN 0.340 nan 8.250 nan 0.000 0.442 385 A N 0.607 123.419 122.820 -0.015 0.000 1.917 385 A HA -0.236 4.086 4.320 0.003 0.000 0.219 385 A C 2.083 179.560 177.584 -0.178 0.000 1.182 385 A CA 1.924 53.874 52.037 -0.145 0.000 0.633 385 A CB -0.963 17.961 19.000 -0.127 0.000 0.819 385 A HN 0.516 nan 8.150 nan 0.000 0.448 386 H N -0.951 118.124 119.070 0.009 0.000 2.357 386 H HA -0.089 4.469 4.556 0.003 0.000 0.301 386 H C 2.532 177.859 175.328 -0.003 0.000 1.082 386 H CA 1.366 57.416 56.048 0.004 0.000 1.342 386 H CB -0.720 29.057 29.762 0.025 0.000 1.389 386 H HN 0.522 nan 8.280 nan 0.000 0.511 387 G N 0.343 109.210 108.800 0.112 0.000 2.442 387 G HA2 -0.224 3.738 3.960 0.003 0.000 0.219 387 G HA3 -0.224 3.738 3.960 0.003 0.000 0.219 387 G C 1.833 176.757 174.900 0.039 0.000 1.141 387 G CA 0.971 46.111 45.100 0.067 0.000 0.763 387 G HN 0.365 nan 8.290 nan 0.000 0.554 388 V N 0.527 120.413 119.914 -0.046 0.000 3.217 388 V HA 0.371 4.493 4.120 0.003 0.000 0.264 388 V C 1.831 177.912 176.094 -0.022 0.000 1.135 388 V CA 1.659 63.880 62.300 -0.131 0.000 1.142 388 V CB -0.478 31.102 31.823 -0.405 0.000 0.754 388 V HN 1.103 nan 8.190 nan 0.000 0.484 389 G N 1.074 109.884 108.800 0.016 0.000 2.171 389 G HA2 -0.214 3.748 3.960 0.003 0.000 0.238 389 G HA3 -0.214 3.748 3.960 0.003 0.000 0.238 389 G C -0.076 174.795 174.900 -0.048 0.000 1.039 389 G CA 0.425 45.550 45.100 0.042 0.000 0.759 389 G HN 0.713 nan 8.290 nan 0.000 0.501 390 D N -0.558 119.764 120.400 -0.130 0.000 2.826 390 D HA 0.322 4.964 4.640 0.003 0.000 0.239 390 D C -1.563 174.627 176.300 -0.182 0.000 1.329 390 D CA -0.737 53.185 54.000 -0.130 0.000 0.854 390 D CB 1.009 41.750 40.800 -0.099 0.000 1.494 390 D HN 0.057 nan 8.370 nan 0.000 0.540 391 P HA 0.086 nan 4.420 nan 0.000 0.255 391 P C 0.117 177.391 177.300 -0.043 0.000 1.357 391 P CA -0.071 62.875 63.100 -0.257 0.000 0.839 391 P CB -0.097 31.250 31.700 -0.588 0.000 1.356 392 S N -0.789 114.905 115.700 -0.010 0.000 2.632 392 S HA 0.615 5.087 4.470 0.003 0.000 0.267 392 S C 0.705 175.413 174.600 0.180 0.000 1.276 392 S CA 0.374 58.620 58.200 0.076 0.000 0.998 392 S CB 0.612 63.848 63.200 0.059 0.000 0.953 392 S HN 0.456 nan 8.310 nan 0.000 0.547 393 G N 0.159 109.091 108.800 0.220 0.000 2.660 393 G HA2 0.300 4.262 3.960 0.003 0.000 0.247 393 G HA3 0.300 4.262 3.960 0.003 0.000 0.247 393 G C -0.842 174.249 174.900 0.318 0.000 1.328 393 G CA -0.263 44.982 45.100 0.241 0.000 0.884 393 G HN 2.127 nan 8.290 nan 0.000 0.531 394 F N -3.875 116.148 119.950 0.122 0.000 2.858 394 F HA 0.733 5.262 4.527 0.003 0.000 0.319 394 F C -0.879 174.769 175.800 -0.253 0.000 1.166 394 F CA -1.328 56.487 58.000 -0.307 0.000 0.899 394 F CB 1.060 39.936 39.000 -0.206 0.000 1.332 394 F HN 0.826 nan 8.300 nan 0.000 0.461 395 V N 1.919 121.794 119.914 -0.065 0.000 2.376 395 V HA 0.466 4.588 4.120 0.003 0.000 0.287 395 V C -0.733 175.473 176.094 0.188 0.000 1.015 395 V CA -0.747 61.546 62.300 -0.012 0.000 0.834 395 V CB 1.398 33.126 31.823 -0.158 0.000 1.001 395 V HN 0.802 nan 8.190 nan 0.000 0.428 396 K N 5.848 126.418 120.400 0.282 0.000 2.307 396 K HA 0.712 5.034 4.320 0.003 0.000 0.263 396 K C -1.423 175.263 176.600 0.142 0.000 0.973 396 K CA -0.557 55.873 56.287 0.239 0.000 0.846 396 K CB 1.223 33.936 32.500 0.355 0.000 1.100 396 K HN 0.606 nan 8.250 nan 0.000 0.438 397 L N 4.059 125.332 121.223 0.083 0.000 2.334 397 L HA 0.594 4.936 4.340 0.003 0.000 0.273 397 L C -0.824 176.084 176.870 0.063 0.000 1.013 397 L CA -1.293 53.585 54.840 0.063 0.000 0.816 397 L CB 1.989 44.100 42.059 0.087 0.000 1.278 397 L HN 0.407 nan 8.230 nan 0.000 0.431 398 V N 2.274 122.206 119.914 0.029 0.000 2.577 398 V HA 0.909 5.031 4.120 0.003 0.000 0.303 398 V C -0.709 175.383 176.094 -0.003 0.000 1.042 398 V CA -0.051 62.260 62.300 0.017 0.000 0.872 398 V CB 1.600 33.432 31.823 0.015 0.000 0.998 398 V HN 0.910 nan 8.190 nan 0.000 0.423 399 A N 4.282 127.112 122.820 0.017 0.000 2.532 399 A HA 0.791 5.113 4.320 0.003 0.000 0.290 399 A C -1.187 176.415 177.584 0.029 0.000 1.143 399 A CA -0.706 51.345 52.037 0.023 0.000 0.728 399 A CB 1.804 20.840 19.000 0.060 0.000 1.317 399 A HN 0.897 nan 8.150 nan 0.000 0.414 400 D N 0.063 120.495 120.400 0.052 0.000 2.210 400 D HA 0.555 5.197 4.640 0.003 0.000 0.249 400 D C 1.037 177.388 176.300 0.085 0.000 1.078 400 D CA 0.446 54.511 54.000 0.108 0.000 0.875 400 D CB 1.587 42.506 40.800 0.199 0.000 1.175 400 D HN 0.584 nan 8.370 nan 0.000 0.440 401 A N 3.985 126.846 122.820 0.067 0.000 2.015 401 A HA -0.141 4.181 4.320 0.003 0.000 0.219 401 A C 1.946 179.520 177.584 -0.018 0.000 1.163 401 A CA 1.130 53.182 52.037 0.026 0.000 0.646 401 A CB -0.379 18.631 19.000 0.018 0.000 0.806 401 A HN 0.681 nan 8.150 nan 0.000 0.448 402 K N -1.225 119.164 120.400 -0.019 0.000 1.988 402 K HA -0.223 4.098 4.320 0.003 0.000 0.221 402 K C 1.050 177.421 176.600 -0.382 0.000 1.053 402 K CA 2.221 58.407 56.287 -0.169 0.000 0.959 402 K CB -0.246 32.237 32.500 -0.029 0.000 0.728 402 K HN 0.734 nan 8.250 nan 0.000 0.447 403 H N -2.885 116.209 119.070 0.040 0.000 3.078 403 H HA 0.240 4.798 4.556 0.004 0.000 0.263 403 H C 0.275 175.618 175.328 0.025 0.000 1.177 403 H CA 0.314 56.380 56.048 0.029 0.000 1.128 403 H CB 1.711 31.489 29.762 0.028 0.000 1.623 403 H HN 0.514 nan 8.280 nan 0.000 0.592 404 G N 1.165 110.030 108.800 0.108 0.000 2.160 404 G HA2 -0.295 3.667 3.960 0.003 0.000 0.244 404 G HA3 -0.295 3.667 3.960 0.003 0.000 0.244 404 G C -0.207 174.739 174.900 0.077 0.000 1.022 404 G CA -0.132 45.014 45.100 0.076 0.000 0.741 404 G HN 0.462 nan 8.290 nan 0.000 0.508 405 E N -0.337 119.923 120.200 0.101 0.000 2.338 405 E HA 0.451 4.802 4.350 0.003 0.000 0.272 405 E C 1.022 177.662 176.600 0.066 0.000 1.029 405 E CA -0.465 55.983 56.400 0.080 0.000 0.872 405 E CB 0.857 30.616 29.700 0.099 0.000 1.015 405 E HN 0.362 nan 8.360 nan 0.000 0.417 406 L N 4.117 125.384 121.223 0.074 0.000 2.416 406 L HA 0.047 4.389 4.340 0.003 0.000 0.272 406 L C 0.959 177.871 176.870 0.070 0.000 1.161 406 L CA 0.117 55.024 54.840 0.111 0.000 0.845 406 L CB 0.391 42.586 42.059 0.226 0.000 1.119 406 L HN 0.603 nan 8.230 nan 0.000 0.464 407 L N 2.057 123.264 121.223 -0.028 0.000 2.577 407 L HA 0.402 4.744 4.340 0.003 0.000 0.225 407 L C 0.771 177.481 176.870 -0.267 0.000 1.053 407 L CA 0.090 54.832 54.840 -0.162 0.000 0.866 407 L CB 0.499 42.373 42.059 -0.309 0.000 1.132 407 L HN 0.732 nan 8.230 nan 0.000 0.486 408 G N -0.685 107.877 108.800 -0.398 0.000 2.703 408 G HA2 0.537 4.499 3.960 0.003 0.000 0.294 408 G HA3 0.537 4.499 3.960 0.003 0.000 0.294 408 G C -1.596 172.684 174.900 -1.033 0.000 1.451 408 G CA -0.159 44.382 45.100 -0.931 0.000 0.869 408 G HN -0.026 nan 8.290 nan 0.000 0.516 409 G N 0.163 107.962 108.800 -1.667 0.000 2.666 409 G HA2 0.648 4.610 3.960 0.003 0.000 0.303 409 G HA3 0.648 4.610 3.960 0.003 0.000 0.303 409 G C -1.317 173.024 174.900 -0.933 0.000 1.412 409 G CA -0.577 44.075 45.100 -0.746 0.000 0.979 409 G HN 0.644 nan 8.290 nan 0.000 0.507 410 H N 2.917 121.967 119.070 -0.033 0.000 3.078 410 H HA 0.363 4.921 4.556 0.004 0.000 0.319 410 H C -0.619 174.693 175.328 -0.027 0.000 0.995 410 H CA -0.295 55.742 56.048 -0.018 0.000 1.417 410 H CB 1.598 31.366 29.762 0.010 0.000 1.598 410 H HN 0.364 nan 8.280 nan 0.000 0.515 411 L N 1.533 122.744 121.223 -0.020 0.000 2.323 411 L HA 0.784 5.126 4.340 0.003 0.000 0.265 411 L C -0.175 176.569 176.870 -0.211 0.000 1.012 411 L CA -1.373 53.398 54.840 -0.115 0.000 0.820 411 L CB 2.618 44.677 42.059 -0.000 0.000 1.334 411 L HN 0.255 nan 8.230 nan 0.000 0.427 412 V N 0.532 120.279 119.914 -0.278 0.000 2.752 412 V HA 0.969 5.091 4.120 0.003 0.000 0.302 412 V C -0.421 175.645 176.094 -0.047 0.000 1.133 412 V CA 0.741 62.899 62.300 -0.237 0.000 0.919 412 V CB 1.437 33.021 31.823 -0.399 0.000 1.026 412 V HN 1.125 nan 8.190 nan 0.000 0.429 413 G N 3.960 112.698 108.800 -0.104 0.000 2.327 413 G HA2 0.256 4.218 3.960 0.003 0.000 0.291 413 G HA3 0.256 4.218 3.960 0.003 0.000 0.291 413 G C -1.320 173.431 174.900 -0.249 0.000 1.290 413 G CA -0.512 44.459 45.100 -0.215 0.000 0.857 413 G HN 1.446 nan 8.290 nan 0.000 0.520 414 H N 1.473 120.306 119.070 -0.394 0.000 3.187 414 H HA 0.270 4.828 4.556 0.003 0.000 0.286 414 H C 0.561 175.752 175.328 -0.229 0.000 0.944 414 H CA 1.571 57.457 56.048 -0.270 0.000 1.429 414 H CB 0.069 29.674 29.762 -0.262 0.000 1.483 414 H HN 0.501 nan 8.280 nan 0.000 0.555 415 D N 3.149 123.261 120.400 -0.480 0.000 2.730 415 D HA -0.194 4.448 4.640 0.003 0.000 0.227 415 D C 1.406 177.588 176.300 -0.197 0.000 1.196 415 D CA 1.029 54.837 54.000 -0.320 0.000 0.620 415 D CB -1.123 39.490 40.800 -0.310 0.000 1.012 415 D HN 0.498 nan 8.370 nan 0.000 0.411 416 V N -3.086 116.710 119.914 -0.197 0.000 3.141 416 V HA -0.000 4.122 4.120 0.003 0.000 0.265 416 V C 2.367 178.391 176.094 -0.118 0.000 1.126 416 V CA 1.412 63.641 62.300 -0.118 0.000 1.141 416 V CB -0.266 31.516 31.823 -0.068 0.000 0.743 416 V HN 0.331 nan 8.190 nan 0.000 0.492 417 A N 0.484 123.183 122.820 -0.201 0.000 2.131 417 A HA -0.140 4.182 4.320 0.003 0.000 0.220 417 A C 2.044 179.574 177.584 -0.089 0.000 1.158 417 A CA 1.687 53.591 52.037 -0.222 0.000 0.665 417 A CB -0.408 18.316 19.000 -0.460 0.000 0.795 417 A HN 0.609 nan 8.150 nan 0.000 0.460 418 E N -0.445 119.724 120.200 -0.053 0.000 2.489 418 E HA 0.104 4.456 4.350 0.003 0.000 0.193 418 E C 1.110 177.706 176.600 -0.007 0.000 1.057 418 E CA 0.206 56.596 56.400 -0.017 0.000 0.866 418 E CB 0.034 29.731 29.700 -0.005 0.000 0.916 418 E HN 0.697 nan 8.360 nan 0.000 0.500 419 L N 0.117 121.336 121.223 -0.006 0.000 2.607 419 L HA 0.165 4.507 4.340 0.003 0.000 0.228 419 L C 1.962 178.844 176.870 0.021 0.000 1.123 419 L CA 0.014 54.869 54.840 0.025 0.000 0.890 419 L CB -0.043 42.045 42.059 0.047 0.000 1.103 419 L HN 0.050 nan 8.230 nan 0.000 0.468 420 L N 0.223 121.439 121.223 -0.012 0.000 2.072 420 L HA -0.049 4.293 4.340 0.003 0.000 0.205 420 L C -0.141 176.680 176.870 -0.083 0.000 1.079 420 L CA 0.978 55.795 54.840 -0.037 0.000 0.752 420 L CB -1.571 40.457 42.059 -0.052 0.000 0.906 420 L HN 0.164 nan 8.230 nan 0.000 0.436 421 P HA -0.318 nan 4.420 nan 0.000 0.224 421 P C 1.383 178.646 177.300 -0.062 0.000 1.153 421 P CA 1.861 64.923 63.100 -0.063 0.000 0.947 421 P CB 0.028 31.709 31.700 -0.032 0.000 0.790 422 E N -0.756 119.436 120.200 -0.013 0.000 2.118 422 E HA -0.191 4.161 4.350 0.003 0.000 0.195 422 E C 1.925 178.512 176.600 -0.020 0.000 0.992 422 E CA 1.032 57.442 56.400 0.015 0.000 0.804 422 E CB -0.492 29.277 29.700 0.115 0.000 0.741 422 E HN 0.156 nan 8.360 nan 0.000 0.458 423 L N 0.302 121.493 121.223 -0.053 0.000 2.027 423 L HA -0.145 4.197 4.340 0.003 0.000 0.206 423 L C 2.937 179.509 176.870 -0.497 0.000 1.074 423 L CA 1.719 56.455 54.840 -0.173 0.000 0.745 423 L CB -0.877 41.103 42.059 -0.131 0.000 0.898 423 L HN 0.306 nan 8.230 nan 0.000 0.433 424 T N -1.726 112.477 114.554 -0.586 0.000 2.867 424 T HA -0.160 4.192 4.350 0.003 0.000 0.268 424 T C 1.823 176.360 174.700 -0.271 0.000 1.057 424 T CA 0.845 62.599 62.100 -0.575 0.000 1.136 424 T CB -0.409 68.204 68.868 -0.425 0.000 0.874 424 T HN 0.141 nan 8.240 nan 0.000 0.466 425 L N 1.712 122.853 121.223 -0.137 0.000 2.027 425 L HA 0.253 4.595 4.340 0.003 0.000 0.206 425 L C 2.856 179.763 176.870 0.062 0.000 1.074 425 L CA 1.806 56.668 54.840 0.035 0.000 0.745 425 L CB -1.116 40.975 42.059 0.054 0.000 0.898 425 L HN 0.324 nan 8.230 nan 0.000 0.433 426 A N -1.177 121.625 122.820 -0.030 0.000 1.902 426 A HA -0.232 4.090 4.320 0.003 0.000 0.217 426 A C 2.295 179.857 177.584 -0.036 0.000 1.181 426 A CA 1.649 53.672 52.037 -0.023 0.000 0.623 426 A CB -0.732 18.219 19.000 -0.082 0.000 0.818 426 A HN 0.588 nan 8.150 nan 0.000 0.443 427 Q N -0.202 119.539 119.800 -0.099 0.000 2.119 427 Q HA -0.180 4.162 4.340 0.003 0.000 0.201 427 Q C 2.199 178.115 176.000 -0.140 0.000 0.972 427 Q CA 1.861 57.619 55.803 -0.075 0.000 0.847 427 Q CB -0.244 28.464 28.738 -0.050 0.000 0.903 427 Q HN 0.537 nan 8.270 nan 0.000 0.433 428 R N -0.760 119.596 120.500 -0.239 0.000 2.115 428 R HA -0.113 4.229 4.340 0.003 0.000 0.226 428 R C 0.513 176.379 176.300 -0.724 0.000 1.100 428 R CA 1.286 57.091 56.100 -0.492 0.000 0.980 428 R CB -0.412 29.552 30.300 -0.560 0.000 0.875 428 R HN 0.237 nan 8.270 nan 0.000 0.445 429 W N 1.849 123.113 121.300 -0.061 0.000 2.616 429 W HA 0.317 4.979 4.660 0.003 0.000 0.419 429 W C -0.492 175.997 176.519 -0.050 0.000 0.835 429 W CA -0.618 56.695 57.345 -0.052 0.000 2.483 429 W CB 0.407 29.833 29.460 -0.056 0.000 1.289 429 W HN 0.078 nan 8.180 nan 0.000 0.755 430 D N 0.912 121.345 120.400 0.055 0.000 2.733 430 D HA -0.220 4.422 4.640 0.003 0.000 0.232 430 D C -0.179 176.140 176.300 0.033 0.000 1.161 430 D CA 1.004 55.022 54.000 0.031 0.000 0.653 430 D CB -1.359 39.456 40.800 0.024 0.000 1.052 430 D HN 0.322 nan 8.370 nan 0.000 0.424 431 L N 0.658 121.900 121.223 0.032 0.000 2.292 431 L HA 0.261 4.603 4.340 0.003 0.000 0.284 431 L C 1.625 178.476 176.870 -0.031 0.000 1.065 431 L CA -0.275 54.563 54.840 -0.004 0.000 0.806 431 L CB 1.425 43.473 42.059 -0.018 0.000 1.175 431 L HN 0.042 nan 8.230 nan 0.000 0.431 432 T N -0.582 113.951 114.554 -0.034 0.000 2.880 432 T HA 0.428 4.780 4.350 0.003 0.000 0.279 432 T C 1.190 175.834 174.700 -0.095 0.000 0.990 432 T CA -0.057 62.026 62.100 -0.028 0.000 0.938 432 T CB 1.426 70.308 68.868 0.024 0.000 1.206 432 T HN 0.560 nan 8.240 nan 0.000 0.573 433 A N 0.431 123.214 122.820 -0.061 0.000 1.972 433 A HA 0.011 4.333 4.320 0.003 0.000 0.219 433 A C 2.559 180.085 177.584 -0.097 0.000 1.169 433 A CA 1.922 53.901 52.037 -0.097 0.000 0.635 433 A CB -1.500 17.513 19.000 0.020 0.000 0.810 433 A HN 0.768 nan 8.150 nan 0.000 0.446 434 S N -0.406 115.271 115.700 -0.038 0.000 2.383 434 S HA -0.112 4.360 4.470 0.003 0.000 0.227 434 S C 1.858 176.435 174.600 -0.038 0.000 1.026 434 S CA 1.624 59.817 58.200 -0.012 0.000 0.981 434 S CB -0.194 63.014 63.200 0.013 0.000 0.818 434 S HN 0.681 nan 8.310 nan 0.000 0.472 435 E N 1.180 121.337 120.200 -0.072 0.000 2.112 435 E HA 0.124 4.476 4.350 0.003 0.000 0.190 435 E C 1.908 178.422 176.600 -0.142 0.000 0.979 435 E CA 0.364 56.717 56.400 -0.078 0.000 0.814 435 E CB -0.243 29.416 29.700 -0.069 0.000 0.762 435 E HN 0.351 nan 8.360 nan 0.000 0.460 436 L N 0.127 121.177 121.223 -0.288 0.000 2.141 436 L HA -0.095 4.247 4.340 0.003 0.000 0.209 436 L C 2.150 178.797 176.870 -0.372 0.000 1.094 436 L CA 1.053 55.558 54.840 -0.558 0.000 0.763 436 L CB -0.277 41.017 42.059 -1.276 0.000 0.908 436 L HN 0.141 nan 8.230 nan 0.000 0.437 437 A N -0.850 121.856 122.820 -0.191 0.000 2.168 437 A HA -0.068 4.254 4.320 0.003 0.000 0.215 437 A C 1.965 179.601 177.584 0.087 0.000 1.152 437 A CA 0.820 52.853 52.037 -0.006 0.000 0.716 437 A CB -0.209 18.852 19.000 0.101 0.000 0.794 437 A HN 0.213 nan 8.150 nan 0.000 0.465 438 R N 0.171 120.700 120.500 0.048 0.000 2.359 438 R HA 0.116 4.458 4.340 0.003 0.000 0.231 438 R C -0.073 176.266 176.300 0.064 0.000 0.913 438 R CA -0.071 56.073 56.100 0.073 0.000 1.075 438 R CB -0.810 29.514 30.300 0.039 0.000 1.087 438 R HN 0.649 nan 8.270 nan 0.000 0.515 439 N N 0.967 119.712 118.700 0.075 0.000 2.439 439 N HA 0.107 4.849 4.740 0.003 0.000 0.249 439 N C -0.601 174.989 175.510 0.134 0.000 1.003 439 N CA -0.191 52.888 53.050 0.047 0.000 0.942 439 N CB 1.185 39.664 38.487 -0.012 0.000 1.115 439 N HN -0.253 nan 8.380 nan 0.000 0.505 440 V N 3.511 123.474 119.914 0.082 0.000 2.637 440 V HA 0.038 4.160 4.120 0.003 0.000 0.296 440 V C -0.251 175.892 176.094 0.082 0.000 1.046 440 V CA 0.128 62.513 62.300 0.142 0.000 1.066 440 V CB 0.402 32.278 31.823 0.089 0.000 0.968 440 V HN 0.673 nan 8.190 nan 0.000 0.483 441 H N 1.294 120.405 119.070 0.068 0.000 2.466 441 H HA 0.410 4.968 4.556 0.004 0.000 0.338 441 H C 0.367 175.744 175.328 0.081 0.000 1.091 441 H CA -0.460 55.627 56.048 0.066 0.000 1.207 441 H CB 1.148 30.943 29.762 0.055 0.000 1.466 441 H HN 0.665 nan 8.280 nan 0.000 0.493 442 T N 2.217 116.866 114.554 0.158 0.000 2.933 442 T HA -0.044 4.308 4.350 0.003 0.000 0.306 442 T C -0.000 174.799 174.700 0.165 0.000 1.045 442 T CA 0.495 62.673 62.100 0.130 0.000 1.143 442 T CB -0.216 68.697 68.868 0.074 0.000 1.003 442 T HN 0.558 nan 8.240 nan 0.000 0.540 443 H N 3.515 122.631 119.070 0.077 0.000 2.469 443 H HA 0.528 5.086 4.556 0.003 0.000 0.342 443 H C -2.349 173.017 175.328 0.063 0.000 1.115 443 H CA -1.916 54.177 56.048 0.075 0.000 1.204 443 H CB 1.230 31.036 29.762 0.073 0.000 1.492 443 H HN 0.366 nan 8.280 nan 0.000 0.499 444 P HA 0.270 nan 4.420 nan 0.000 0.304 444 P C -1.196 175.979 177.300 -0.208 0.000 1.366 444 P CA -0.560 62.074 63.100 -0.777 0.000 0.859 444 P CB 1.765 32.926 31.700 -0.897 0.000 0.961 448 E N 2.079 122.261 120.200 -0.030 0.000 2.265 448 E HA 0.077 4.429 4.350 0.003 0.000 0.196 448 E C 2.154 178.550 176.600 -0.340 0.000 0.996 448 E CA 0.979 57.283 56.400 -0.160 0.000 0.832 448 E CB -0.229 29.489 29.700 0.032 0.000 0.756 448 E HN 0.739 nan 8.360 nan 0.000 0.491 449 A N 1.266 123.967 122.820 -0.198 0.000 1.930 449 A HA -0.145 4.177 4.320 0.003 0.000 0.217 449 A C 2.168 179.404 177.584 -0.580 0.000 1.175 449 A CA 0.894 52.719 52.037 -0.352 0.000 0.627 449 A CB -0.502 18.472 19.000 -0.044 0.000 0.815 449 A HN 0.131 nan 8.150 nan 0.000 0.443 450 L N -1.025 119.875 121.223 -0.538 0.000 2.017 450 L HA -0.259 4.083 4.340 0.003 0.000 0.208 450 L C 2.881 178.901 176.870 -1.418 0.000 1.073 450 L CA 1.895 56.206 54.840 -0.881 0.000 0.745 450 L CB -0.663 40.994 42.059 -0.671 0.000 0.894 450 L HN 0.553 nan 8.230 nan 0.000 0.432 451 Q N -0.090 119.038 119.800 -1.119 0.000 2.135 451 Q HA -0.236 4.106 4.340 0.003 0.000 0.204 451 Q C 2.150 177.722 176.000 -0.712 0.000 0.981 451 Q CA 1.511 56.797 55.803 -0.861 0.000 0.856 451 Q CB 0.158 28.448 28.738 -0.748 0.000 0.902 451 Q HN 0.410 nan 8.270 nan 0.000 0.425 452 E N -0.252 119.523 120.200 -0.708 0.000 2.047 452 E HA -0.160 4.192 4.350 0.003 0.000 0.191 452 E C 2.151 178.523 176.600 -0.380 0.000 0.987 452 E CA 0.989 57.053 56.400 -0.560 0.000 0.799 452 E CB -0.503 28.462 29.700 -1.223 0.000 0.752 452 E HN 0.445 nan 8.360 nan 0.000 0.449 453 C N 0.519 119.525 119.300 -0.490 0.000 2.413 453 C HA -0.136 4.326 4.460 0.003 0.000 0.276 453 C C 2.569 177.506 174.990 -0.088 0.000 1.248 453 C CA 0.553 59.418 59.018 -0.256 0.000 1.742 453 C CB -1.442 26.121 27.740 -0.295 0.000 2.017 453 C HN 0.382 nan 8.230 nan 0.000 0.481 454 F N -0.176 119.672 119.950 -0.170 0.000 2.095 454 F HA -0.242 4.287 4.527 0.003 0.000 0.298 454 F C 2.510 178.264 175.800 -0.077 0.000 1.104 454 F CA 1.884 59.799 58.000 -0.142 0.000 1.232 454 F CB -0.733 38.130 39.000 -0.229 0.000 0.987 454 F HN 0.454 nan 8.300 nan 0.000 0.475 455 H N -0.913 118.237 119.070 0.133 0.000 2.321 455 H HA -0.097 4.461 4.556 0.003 0.000 0.300 455 H C 2.462 177.823 175.328 0.056 0.000 1.087 455 H CA 0.650 56.744 56.048 0.076 0.000 1.319 455 H CB -0.560 29.225 29.762 0.039 0.000 1.379 455 H HN 0.287 nan 8.280 nan 0.000 0.501 456 G N -0.122 108.784 108.800 0.177 0.000 2.625 456 G HA2 -0.142 3.820 3.960 0.003 0.000 0.214 456 G HA3 -0.142 3.820 3.960 0.003 0.000 0.214 456 G C 1.345 176.298 174.900 0.088 0.000 1.132 456 G CA 0.267 45.445 45.100 0.129 0.000 0.782 456 G HN 0.154 nan 8.290 nan 0.000 0.538 457 L N -0.101 121.182 121.223 0.100 0.000 2.316 457 L HA 0.260 4.602 4.340 0.003 0.000 0.207 457 L C 2.643 179.546 176.870 0.055 0.000 1.070 457 L CA 0.885 55.775 54.840 0.083 0.000 0.820 457 L CB 0.147 42.282 42.059 0.125 0.000 0.992 457 L HN 0.056 nan 8.230 nan 0.000 0.466 458 V N -1.133 118.822 119.914 0.068 0.000 3.129 458 V HA 0.332 4.454 4.120 0.003 0.000 0.259 458 V C 1.462 177.539 176.094 -0.028 0.000 1.116 458 V CA 1.093 63.415 62.300 0.038 0.000 1.127 458 V CB -0.241 31.628 31.823 0.076 0.000 0.742 458 V HN 0.587 nan 8.190 nan 0.000 0.474 459 G N -1.727 107.029 108.800 -0.072 0.000 2.556 459 G HA2 0.142 4.104 3.960 0.003 0.000 0.114 459 G HA3 0.142 4.104 3.960 0.003 0.000 0.114 459 G C -0.348 174.308 174.900 -0.407 0.000 0.956 459 G CA -0.316 44.600 45.100 -0.307 0.000 1.263 459 G HN 0.311 nan 8.290 nan 0.000 0.486 463 N N 1.209 120.040 118.700 0.218 0.000 2.597 463 N HA 0.455 5.197 4.740 0.003 0.000 0.269 463 N C -0.639 175.165 175.510 0.490 0.000 1.204 463 N CA 0.250 53.478 53.050 0.296 0.000 0.947 463 N CB 0.239 38.912 38.487 0.309 0.000 1.258 463 N HN 0.280 nan 8.380 nan 0.000 0.508 464 F N 0.000 120.064 119.950 0.190 0.000 2.286 464 F HA 0.000 4.529 4.527 0.004 0.000 0.279 464 F CA 0.000 58.091 58.000 0.152 0.000 1.383 464 F CB 0.000 39.147 39.000 0.246 0.000 1.145 464 F HN 0.000 nan 8.300 nan 0.000 0.574