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 2qn6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AWPKVQPEVN IGVVGHVDHG KTTLVQAITG IWTXXXXXXX XXXXXXXLGY DATA SEQUENCE AETNIGVCES CKKPEAYVTE PSCKSCGSDD EPKFLRRISF IDAPGHEVLM DATA SEQUENCE ATMLSGAALM DGAILVVAAN EPFPQPQTRE HFVALGIIGV KNLIIVQNKV DATA SEQUENCE DVVSKEEALS QYRQIKQFTK GTWAENVPII PVSALHKINI DSLIEGIEEY DATA SEQUENCE IKTPYRDLSQ KPVMLVIRSF DVNKPGTQFN ELKGGVIGGS IIQGLFKVDQ DATA SEQUENCE EIKVLPGLRV EKQGKVSYEP IFTKISSIRF GDEEFKEAKP GGLVAIGTYL DATA SEQUENCE DPSLTKADNL LGSIITLADA EVPVLWNIRI KYNLLERVVX XXXXXXVDPI DATA SEQUENCE RAKETLMLSV GSSTTLGIVT SVKKDEIEVE LRRPVAVWSN NIRTVISRQI DATA SEQUENCE AGRWRMIGWG LVEI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.667 177.584 0.138 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 W N 2.815 124.066 121.300 -0.081 0.000 2.231 3 W HA 0.420 5.082 4.660 0.004 0.000 0.341 3 W C -1.784 174.559 176.519 -0.293 0.000 1.298 3 W CA -1.064 56.154 57.345 -0.211 0.000 1.266 3 W CB -0.428 28.918 29.460 -0.189 0.000 1.172 3 W HN 0.269 nan 8.180 nan 0.000 0.568 4 P HA 0.170 nan 4.420 nan 0.000 0.276 4 P C -0.590 176.573 177.300 -0.228 0.000 1.252 4 P CA -0.327 62.637 63.100 -0.227 0.000 0.802 4 P CB 1.092 32.639 31.700 -0.254 0.000 1.035 5 K N 1.317 121.674 120.400 -0.071 0.000 2.268 5 K HA 0.381 4.704 4.320 0.004 0.000 0.276 5 K C -0.148 176.561 176.600 0.181 0.000 1.080 5 K CA -0.469 55.837 56.287 0.033 0.000 0.910 5 K CB 0.694 33.207 32.500 0.022 0.000 1.163 5 K HN 0.382 nan 8.250 nan 0.000 0.465 6 V N 0.240 120.237 119.914 0.138 0.000 3.040 6 V HA 0.496 4.618 4.120 0.004 0.000 0.312 6 V C -0.171 175.848 176.094 -0.125 0.000 1.115 6 V CA -1.329 61.026 62.300 0.092 0.000 0.998 6 V CB 1.753 33.578 31.823 0.003 0.000 1.042 6 V HN 0.705 nan 8.190 nan 0.000 0.433 7 Q N 1.603 121.040 119.800 -0.604 0.000 2.417 7 Q HA 0.538 4.880 4.340 0.004 0.000 0.241 7 Q C -2.563 173.089 176.000 -0.580 0.000 1.008 7 Q CA -1.469 53.720 55.803 -1.024 0.000 0.901 7 Q CB 0.319 27.996 28.738 -1.769 0.000 1.259 7 Q HN 0.586 nan 8.270 nan 0.000 0.489 8 P HA -0.073 nan 4.420 nan 0.000 0.269 8 P C -0.636 176.506 177.300 -0.263 0.000 1.209 8 P CA 0.087 63.039 63.100 -0.246 0.000 0.776 8 P CB 0.515 32.144 31.700 -0.119 0.000 0.876 9 E N 1.219 121.309 120.200 -0.185 0.000 2.498 9 E HA 0.222 4.574 4.350 0.004 0.000 0.203 9 E C -0.149 176.371 176.600 -0.134 0.000 1.013 9 E CA -0.185 56.116 56.400 -0.165 0.000 0.927 9 E CB 0.547 30.161 29.700 -0.143 0.000 1.012 9 E HN 0.190 nan 8.360 nan 0.000 0.482 10 V N 0.931 120.763 119.914 -0.137 0.000 3.087 10 V HA 0.380 4.502 4.120 0.004 0.000 0.306 10 V C -2.079 173.930 176.094 -0.143 0.000 1.187 10 V CA -0.979 61.243 62.300 -0.130 0.000 0.999 10 V CB 2.285 34.022 31.823 -0.144 0.000 1.049 10 V HN 0.164 nan 8.190 nan 0.000 0.431 11 N N 5.211 123.843 118.700 -0.113 0.000 2.417 11 N HA 0.608 5.351 4.740 0.004 0.000 0.274 11 N C -1.074 174.356 175.510 -0.133 0.000 0.987 11 N CA -0.133 52.855 53.050 -0.102 0.000 0.912 11 N CB 1.993 40.464 38.487 -0.027 0.000 1.177 11 N HN 0.629 nan 8.380 nan 0.000 0.490 12 I N 0.775 121.215 120.570 -0.218 0.000 2.389 12 I HA 0.363 4.535 4.170 0.004 0.000 0.288 12 I C 0.914 177.035 176.117 0.007 0.000 0.999 12 I CA -0.911 60.297 61.300 -0.154 0.000 1.129 12 I CB 1.767 39.572 38.000 -0.325 0.000 1.288 12 I HN 0.373 nan 8.210 nan 0.000 0.444 13 G N 5.429 114.257 108.800 0.048 0.000 2.415 13 G HA2 0.504 4.467 3.960 0.004 0.000 0.269 13 G HA3 0.504 4.467 3.960 0.004 0.000 0.269 13 G C -0.579 174.399 174.900 0.130 0.000 1.209 13 G CA -0.243 44.906 45.100 0.080 0.000 0.835 13 G HN 0.357 nan 8.290 nan 0.000 0.534 14 V N 3.011 123.006 119.914 0.136 0.000 2.350 14 V HA 0.495 4.617 4.120 0.004 0.000 0.285 14 V C 0.465 176.617 176.094 0.098 0.000 1.014 14 V CA -0.552 61.831 62.300 0.138 0.000 0.831 14 V CB 0.695 32.603 31.823 0.142 0.000 1.000 14 V HN 0.808 nan 8.190 nan 0.000 0.433 15 V N 1.922 121.904 119.914 0.113 0.000 3.182 15 V HA 1.166 5.288 4.120 0.004 0.000 0.311 15 V C 0.207 176.479 176.094 0.297 0.000 1.221 15 V CA -0.333 62.049 62.300 0.136 0.000 1.060 15 V CB 1.498 33.327 31.823 0.010 0.000 1.164 15 V HN 1.590 nan 8.190 nan 0.000 0.466 16 G N -1.022 108.120 108.800 0.570 0.000 2.375 16 G HA2 0.115 4.077 3.960 0.004 0.000 0.663 16 G HA3 0.115 4.077 3.960 0.004 0.000 0.663 16 G C -0.896 174.021 174.900 0.027 0.000 1.391 16 G CA -0.350 44.912 45.100 0.270 0.000 0.949 16 G HN 1.463 nan 8.290 nan 0.000 0.646 17 H N -0.082 118.764 119.070 -0.373 0.000 3.016 17 H HA 0.240 4.797 4.556 0.002 0.000 0.345 17 H C 1.076 176.142 175.328 -0.436 0.000 1.066 17 H CA 1.149 56.847 56.048 -0.582 0.000 1.390 17 H CB 1.339 30.574 29.762 -0.878 0.000 1.344 17 H HN 0.781 nan 8.280 nan 0.000 0.605 18 V N 4.899 124.583 119.914 -0.383 0.000 2.788 18 V HA -0.103 4.019 4.120 0.004 0.000 0.307 18 V C 0.595 176.774 176.094 0.142 0.000 1.069 18 V CA 0.967 63.224 62.300 -0.071 0.000 1.173 18 V CB 0.198 31.959 31.823 -0.103 0.000 0.925 18 V HN 1.115 nan 8.190 nan 0.000 0.492 19 D N 2.524 123.026 120.400 0.169 0.000 2.911 19 D HA -0.194 4.449 4.640 0.004 0.000 0.199 19 D C 0.860 177.352 176.300 0.319 0.000 1.041 19 D CA 1.673 55.806 54.000 0.223 0.000 1.013 19 D CB -1.246 39.679 40.800 0.209 0.000 1.093 19 D HN 0.973 nan 8.370 nan 0.000 0.431 20 H N -0.257 118.884 119.070 0.118 0.000 2.547 20 H HA 0.249 4.807 4.556 0.003 0.000 0.266 20 H C 1.837 177.218 175.328 0.088 0.000 0.988 20 H CA 0.701 56.809 56.048 0.100 0.000 1.147 20 H CB 0.613 30.443 29.762 0.113 0.000 1.365 20 H HN 0.373 nan 8.280 nan 0.000 0.589 21 G N 1.201 110.124 108.800 0.206 0.000 2.143 21 G HA2 -0.226 3.736 3.960 0.004 0.000 0.175 21 G HA3 -0.226 3.736 3.960 0.004 0.000 0.175 21 G C 0.982 175.954 174.900 0.121 0.000 1.004 21 G CA 0.101 45.289 45.100 0.147 0.000 0.671 21 G HN 0.296 nan 8.290 nan 0.000 0.512 22 K N -0.240 120.240 120.400 0.133 0.000 2.026 22 K HA -0.063 4.260 4.320 0.004 0.000 0.208 22 K C 2.544 179.183 176.600 0.065 0.000 1.048 22 K CA 1.889 58.234 56.287 0.097 0.000 0.929 22 K CB -0.282 32.290 32.500 0.120 0.000 0.713 22 K HN 0.334 nan 8.250 nan 0.000 0.439 23 T N 0.807 115.430 114.554 0.115 0.000 2.777 23 T HA -0.100 4.253 4.350 0.004 0.000 0.266 23 T C 1.961 176.709 174.700 0.081 0.000 1.040 23 T CA 1.745 63.927 62.100 0.136 0.000 1.141 23 T CB -0.366 68.650 68.868 0.247 0.000 0.868 23 T HN 0.290 nan 8.240 nan 0.000 0.444 24 T N 2.771 117.418 114.554 0.156 0.000 2.708 24 T HA -0.066 4.287 4.350 0.004 0.000 0.266 24 T C 1.897 176.504 174.700 -0.156 0.000 1.037 24 T CA 0.878 63.006 62.100 0.046 0.000 1.146 24 T CB -0.574 68.403 68.868 0.182 0.000 0.865 24 T HN 0.101 nan 8.240 nan 0.000 0.435 25 L N 1.580 122.755 121.223 -0.080 0.000 1.990 25 L HA -0.102 4.240 4.340 0.004 0.000 0.213 25 L C 2.518 179.230 176.870 -0.263 0.000 1.072 25 L CA 1.623 56.384 54.840 -0.132 0.000 0.755 25 L CB -0.988 41.026 42.059 -0.075 0.000 0.889 25 L HN 0.100 nan 8.230 nan 0.000 0.432 26 V N -0.047 119.693 119.914 -0.289 0.000 2.324 26 V HA -0.337 3.786 4.120 0.004 0.000 0.250 26 V C 2.665 178.498 176.094 -0.435 0.000 1.060 26 V CA 2.122 64.163 62.300 -0.431 0.000 1.042 26 V CB -0.860 30.790 31.823 -0.287 0.000 0.650 26 V HN 0.679 nan 8.190 nan 0.000 0.450 27 Q N 0.090 119.590 119.800 -0.500 0.000 2.167 27 Q HA -0.167 4.176 4.340 0.004 0.000 0.202 27 Q C 2.191 177.872 176.000 -0.532 0.000 0.970 27 Q CA 2.005 57.370 55.803 -0.731 0.000 0.855 27 Q CB -0.216 27.533 28.738 -1.648 0.000 0.911 27 Q HN 0.621 nan 8.270 nan 0.000 0.438 28 A N 0.408 122.989 122.820 -0.398 0.000 1.969 28 A HA -0.065 4.258 4.320 0.004 0.000 0.218 28 A C 2.056 179.521 177.584 -0.198 0.000 1.169 28 A CA 0.909 52.799 52.037 -0.245 0.000 0.635 28 A CB -0.336 18.568 19.000 -0.161 0.000 0.810 28 A HN 0.403 nan 8.150 nan 0.000 0.445 29 I N -0.502 119.915 120.570 -0.254 0.000 2.270 29 I HA -0.133 4.039 4.170 0.004 0.000 0.239 29 I C 2.754 178.780 176.117 -0.152 0.000 1.080 29 I CA 1.753 62.924 61.300 -0.214 0.000 1.383 29 I CB -0.477 37.290 38.000 -0.388 0.000 1.097 29 I HN 0.468 nan 8.210 nan 0.000 0.420 30 T N -2.001 112.428 114.554 -0.209 0.000 3.054 30 T HA 0.203 4.555 4.350 0.004 0.000 0.259 30 T C 1.621 176.255 174.700 -0.110 0.000 1.092 30 T CA 0.620 62.655 62.100 -0.108 0.000 1.121 30 T CB 0.336 69.143 68.868 -0.102 0.000 0.912 30 T HN 0.553 nan 8.240 nan 0.000 0.489 31 G N 1.274 109.956 108.800 -0.196 0.000 2.136 31 G HA2 -0.149 3.813 3.960 0.004 0.000 0.242 31 G HA3 -0.149 3.813 3.960 0.004 0.000 0.242 31 G C -0.105 174.670 174.900 -0.208 0.000 0.989 31 G CA 0.104 45.091 45.100 -0.189 0.000 0.682 31 G HN 0.567 nan 8.290 nan 0.000 0.522 32 I N -0.447 119.971 120.570 -0.254 0.000 2.474 32 I HA 0.499 4.671 4.170 0.004 0.000 0.294 32 I C -0.161 175.809 176.117 -0.244 0.000 1.005 32 I CA -1.507 59.694 61.300 -0.164 0.000 1.113 32 I CB 1.414 39.376 38.000 -0.063 0.000 1.289 32 I HN 0.163 nan 8.210 nan 0.000 0.436 33 W N 4.811 126.116 121.300 0.008 0.000 2.351 33 W HA 0.400 5.062 4.660 0.003 0.000 0.311 33 W C 0.721 177.255 176.519 0.026 0.000 1.168 33 W CA -0.108 57.244 57.345 0.011 0.000 1.200 33 W CB 1.443 30.911 29.460 0.014 0.000 1.221 33 W HN 0.381 nan 8.180 nan 0.000 0.519 50 G N 1.525 110.411 108.800 0.143 0.000 2.420 50 G HA2 0.501 4.463 3.960 0.004 0.000 0.284 50 G HA3 0.501 4.463 3.960 0.004 0.000 0.284 50 G C -1.794 173.264 174.900 0.263 0.000 1.177 50 G CA -0.107 45.099 45.100 0.178 0.000 0.841 50 G HN 0.538 nan 8.290 nan 0.000 0.527 51 Y N 0.767 121.129 120.300 0.103 0.000 2.399 51 Y HA 0.566 5.118 4.550 0.003 0.000 0.327 51 Y C -0.645 175.330 175.900 0.126 0.000 1.111 51 Y CA -0.775 57.393 58.100 0.115 0.000 1.047 51 Y CB 1.426 39.943 38.460 0.095 0.000 1.259 51 Y HN 0.885 nan 8.280 nan 0.000 0.434 52 A N 5.105 127.697 122.820 -0.380 0.000 2.475 52 A HA 0.800 5.122 4.320 0.004 0.000 0.301 52 A C -1.436 175.932 177.584 -0.360 0.000 1.059 52 A CA -0.819 51.041 52.037 -0.294 0.000 0.710 52 A CB 1.841 20.793 19.000 -0.080 0.000 1.288 52 A HN 0.785 nan 8.150 nan 0.000 0.408 53 E N -0.253 119.813 120.200 -0.223 0.000 2.281 53 E HA 0.759 5.112 4.350 0.004 0.000 0.262 53 E C -1.021 175.604 176.600 0.041 0.000 0.933 53 E CA -0.779 55.560 56.400 -0.102 0.000 0.809 53 E CB 2.351 32.014 29.700 -0.062 0.000 1.242 53 E HN 0.593 nan 8.360 nan 0.000 0.418 54 T N 0.591 115.195 114.554 0.084 0.000 3.087 54 T HA 0.220 4.573 4.350 0.004 0.000 0.351 54 T C -1.593 173.187 174.700 0.133 0.000 1.520 54 T CA -0.671 61.506 62.100 0.130 0.000 1.111 54 T CB 0.749 69.711 68.868 0.158 0.000 1.353 54 T HN 0.514 nan 8.240 nan 0.000 0.481 55 N N 2.770 121.588 118.700 0.197 0.000 2.467 55 N HA 0.579 5.321 4.740 0.004 0.000 0.262 55 N C -0.628 174.941 175.510 0.098 0.000 1.234 55 N CA -0.731 52.450 53.050 0.219 0.000 0.952 55 N CB 0.595 39.331 38.487 0.414 0.000 1.158 55 N HN 0.381 nan 8.380 nan 0.000 0.463 56 I N 0.789 121.260 120.570 -0.165 0.000 2.534 56 I HA 0.442 4.614 4.170 0.004 0.000 0.288 56 I C 0.376 176.243 176.117 -0.417 0.000 1.077 56 I CA -0.334 60.865 61.300 -0.170 0.000 1.051 56 I CB 0.988 38.899 38.000 -0.148 0.000 1.234 56 I HN 0.605 nan 8.210 nan 0.000 0.425 57 G N 3.913 112.652 108.800 -0.101 0.000 2.818 57 G HA2 0.717 4.679 3.960 0.004 0.000 0.286 57 G HA3 0.717 4.679 3.960 0.004 0.000 0.286 57 G C -1.780 173.187 174.900 0.113 0.000 1.364 57 G CA -0.734 44.343 45.100 -0.039 0.000 0.938 57 G HN 0.366 nan 8.290 nan 0.000 0.490 58 V N -0.692 119.247 119.914 0.043 0.000 2.711 58 V HA 0.387 4.510 4.120 0.004 0.000 0.304 58 V C -0.692 175.354 176.094 -0.081 0.000 1.097 58 V CA -0.809 61.389 62.300 -0.170 0.000 0.906 58 V CB 1.331 32.923 31.823 -0.385 0.000 1.015 58 V HN 0.957 nan 8.190 nan 0.000 0.427 59 C N 5.622 124.859 119.300 -0.105 0.000 2.428 59 C HA 0.226 4.688 4.460 0.004 0.000 0.362 59 C C 1.747 176.691 174.990 -0.077 0.000 1.114 59 C CA -0.253 58.736 59.018 -0.048 0.000 1.473 59 C CB -1.474 26.244 27.740 -0.037 0.000 2.003 59 C HN 1.015 nan 8.230 nan 0.000 0.526 60 E N 1.413 121.584 120.200 -0.048 0.000 2.273 60 E HA -0.223 4.130 4.350 0.004 0.000 0.198 60 E C 2.158 178.735 176.600 -0.037 0.000 1.002 60 E CA 1.595 57.967 56.400 -0.046 0.000 0.828 60 E CB 0.118 29.808 29.700 -0.018 0.000 0.747 60 E HN 0.854 nan 8.360 nan 0.000 0.491 61 S N -0.304 115.379 115.700 -0.029 0.000 2.404 61 S HA -0.034 4.438 4.470 0.004 0.000 0.223 61 S C 1.297 175.881 174.600 -0.027 0.000 1.040 61 S CA -0.022 58.165 58.200 -0.022 0.000 0.957 61 S CB -0.087 63.105 63.200 -0.013 0.000 0.826 61 S HN 0.245 nan 8.310 nan 0.000 0.491 62 C N 3.584 122.862 119.300 -0.035 0.000 2.776 62 C HA 0.519 4.981 4.460 0.004 0.000 0.300 62 C C 0.566 175.532 174.990 -0.039 0.000 1.462 62 C CA -0.896 58.102 59.018 -0.034 0.000 2.246 62 C CB 0.100 27.819 27.740 -0.034 0.000 2.203 62 C HN 0.691 nan 8.230 nan 0.000 0.701 63 K N 0.434 120.819 120.400 -0.025 0.000 2.221 63 K HA 0.496 4.818 4.320 0.004 0.000 0.243 63 K C -1.025 175.575 176.600 -0.001 0.000 0.968 63 K CA -0.427 55.853 56.287 -0.013 0.000 0.846 63 K CB 0.462 32.962 32.500 0.001 0.000 1.141 63 K HN 0.458 nan 8.250 nan 0.000 0.434 64 K N 1.346 121.763 120.400 0.027 0.000 2.098 64 K HA 0.280 4.602 4.320 0.004 0.000 0.257 64 K C -1.942 174.709 176.600 0.084 0.000 0.999 64 K CA -2.258 54.083 56.287 0.090 0.000 0.924 64 K CB 0.180 32.773 32.500 0.155 0.000 1.028 64 K HN 0.295 nan 8.250 nan 0.000 0.466 65 P HA -0.027 nan 4.420 nan 0.000 0.224 65 P C 0.346 177.766 177.300 0.200 0.000 1.157 65 P CA 0.723 63.940 63.100 0.195 0.000 0.799 65 P CB 0.319 32.095 31.700 0.127 0.000 0.809 66 E N 0.769 121.031 120.200 0.104 0.000 2.279 66 E HA -0.239 4.113 4.350 0.004 0.000 0.205 66 E C 1.975 178.604 176.600 0.048 0.000 1.028 66 E CA 1.669 58.112 56.400 0.072 0.000 0.830 66 E CB -1.331 28.392 29.700 0.039 0.000 0.736 66 E HN 0.245 nan 8.360 nan 0.000 0.478 67 A N 0.039 122.852 122.820 -0.010 0.000 2.070 67 A HA -0.119 4.203 4.320 0.004 0.000 0.220 67 A C 0.279 177.739 177.584 -0.206 0.000 1.159 67 A CA 0.694 52.649 52.037 -0.137 0.000 0.656 67 A CB -0.484 18.365 19.000 -0.251 0.000 0.800 67 A HN 0.249 nan 8.150 nan 0.000 0.453 68 Y N -0.306 120.020 120.300 0.043 0.000 2.335 68 Y HA 0.412 4.965 4.550 0.005 0.000 0.331 68 Y C 0.476 176.425 175.900 0.080 0.000 1.094 68 Y CA -0.102 58.030 58.100 0.054 0.000 1.253 68 Y CB 1.046 39.524 38.460 0.030 0.000 1.203 68 Y HN 0.179 nan 8.280 nan 0.000 0.508 69 V N -0.865 119.204 119.914 0.258 0.000 3.160 69 V HA 0.608 4.731 4.120 0.004 0.000 0.310 69 V C 0.163 176.451 176.094 0.323 0.000 1.181 69 V CA -0.562 61.886 62.300 0.246 0.000 1.047 69 V CB 1.751 33.701 31.823 0.212 0.000 1.068 69 V HN 0.729 nan 8.190 nan 0.000 0.441 70 T N -2.086 112.636 114.554 0.280 0.000 3.085 70 T HA 0.460 4.813 4.350 0.004 0.000 0.264 70 T C 0.071 175.014 174.700 0.405 0.000 1.019 70 T CA 0.506 62.794 62.100 0.314 0.000 0.910 70 T CB -0.658 68.315 68.868 0.176 0.000 1.059 70 T HN 1.103 nan 8.240 nan 0.000 0.542 71 E N 0.034 120.414 120.200 0.299 0.000 2.390 71 E HA 0.381 4.734 4.350 0.004 0.000 0.280 71 E C -3.287 172.926 176.600 -0.645 0.000 0.992 71 E CA -2.764 53.592 56.400 -0.074 0.000 0.790 71 E CB 0.790 30.461 29.700 -0.048 0.000 1.248 71 E HN -0.179 nan 8.360 nan 0.000 0.447 72 P HA -0.003 nan 4.420 nan 0.000 0.233 72 P C -0.984 176.020 177.300 -0.495 0.000 1.576 72 P CA 0.671 63.073 63.100 -1.164 0.000 0.962 72 P CB -0.197 30.910 31.700 -0.989 0.000 1.859 73 S N -0.267 115.247 115.700 -0.310 0.000 2.562 73 S HA 0.297 4.769 4.470 0.004 0.000 0.274 73 S C 0.086 174.645 174.600 -0.068 0.000 1.160 73 S CA -0.524 57.585 58.200 -0.151 0.000 0.933 73 S CB 0.518 63.647 63.200 -0.119 0.000 1.100 73 S HN 0.142 nan 8.310 nan 0.000 0.468 74 C N 4.624 123.897 119.300 -0.045 0.000 2.881 74 C HA 0.246 4.709 4.460 0.004 0.000 0.290 74 C C 1.825 176.805 174.990 -0.015 0.000 1.362 74 C CA -0.390 58.618 59.018 -0.016 0.000 1.757 74 C CB -1.343 26.390 27.740 -0.010 0.000 2.265 74 C HN 0.944 nan 8.230 nan 0.000 0.600 75 K N 2.088 122.475 120.400 -0.022 0.000 2.155 75 K HA -0.070 4.252 4.320 0.004 0.000 0.203 75 K C 1.654 178.250 176.600 -0.007 0.000 1.052 75 K CA 1.986 58.263 56.287 -0.016 0.000 0.948 75 K CB -0.921 31.567 32.500 -0.021 0.000 0.728 75 K HN 0.397 nan 8.250 nan 0.000 0.448 76 S N 0.121 115.820 115.700 -0.003 0.000 2.465 76 S HA -0.172 4.300 4.470 0.004 0.000 0.241 76 S C 1.612 176.219 174.600 0.010 0.000 1.000 76 S CA 0.695 58.900 58.200 0.007 0.000 0.964 76 S CB -1.236 61.974 63.200 0.017 0.000 0.763 76 S HN 0.602 nan 8.310 nan 0.000 0.512 77 C N -1.053 118.251 119.300 0.006 0.000 3.245 77 C HA 0.809 5.272 4.460 0.004 0.000 0.254 77 C C 1.131 176.121 174.990 -0.001 0.000 1.931 77 C CA -0.741 58.280 59.018 0.005 0.000 1.726 77 C CB -0.724 27.020 27.740 0.006 0.000 3.348 77 C HN 0.993 nan 8.230 nan 0.000 0.458 78 G N 1.227 110.026 108.800 -0.003 0.000 2.385 78 G HA2 0.143 4.105 3.960 0.004 0.000 0.294 78 G HA3 0.143 4.105 3.960 0.004 0.000 0.294 78 G C -0.296 174.600 174.900 -0.007 0.000 1.070 78 G CA 0.726 45.823 45.100 -0.005 0.000 1.172 78 G HN 1.712 nan 8.290 nan 0.000 0.516 79 S N -1.011 114.683 115.700 -0.010 0.000 2.567 79 S HA 0.640 5.113 4.470 0.004 0.000 0.270 79 S C -0.364 174.228 174.600 -0.014 0.000 1.152 79 S CA -0.001 58.193 58.200 -0.011 0.000 0.835 79 S CB 1.785 64.978 63.200 -0.011 0.000 1.115 79 S HN 0.165 nan 8.310 nan 0.000 0.459 80 D N 1.042 121.433 120.400 -0.014 0.000 2.503 80 D HA 0.175 4.817 4.640 0.004 0.000 0.218 80 D C -0.587 175.702 176.300 -0.018 0.000 1.183 80 D CA -0.090 53.899 54.000 -0.019 0.000 0.827 80 D CB 0.504 41.294 40.800 -0.017 0.000 1.034 80 D HN 0.546 nan 8.370 nan 0.000 0.510 81 D N 1.269 121.663 120.400 -0.011 0.000 2.362 81 D HA 0.028 4.670 4.640 0.004 0.000 0.242 81 D C -0.115 176.184 176.300 -0.002 0.000 1.132 81 D CA 0.215 54.213 54.000 -0.003 0.000 0.907 81 D CB 0.967 41.770 40.800 0.005 0.000 1.195 81 D HN -0.061 nan 8.370 nan 0.000 0.429 82 E N 2.798 123.003 120.200 0.009 0.000 2.299 82 E HA 0.174 4.526 4.350 0.004 0.000 0.272 82 E C -1.764 174.886 176.600 0.085 0.000 1.043 82 E CA -1.353 55.055 56.400 0.013 0.000 0.895 82 E CB 0.798 30.516 29.700 0.030 0.000 1.011 82 E HN 0.336 nan 8.360 nan 0.000 0.432 83 P HA -0.017 nan 4.420 nan 0.000 0.272 83 P C -0.740 176.813 177.300 0.421 0.000 1.230 83 P CA -0.162 63.083 63.100 0.241 0.000 0.788 83 P CB 0.741 32.623 31.700 0.304 0.000 0.949 84 K N 2.128 122.690 120.400 0.270 0.000 2.297 84 K HA 0.180 4.502 4.320 0.004 0.000 0.286 84 K C -0.328 176.343 176.600 0.118 0.000 1.053 84 K CA -0.633 55.779 56.287 0.209 0.000 0.940 84 K CB 0.019 32.561 32.500 0.070 0.000 1.019 84 K HN 0.288 nan 8.250 nan 0.000 0.475 85 F N 5.452 125.304 119.950 -0.162 0.000 2.529 85 F HA 0.044 4.574 4.527 0.004 0.000 0.365 85 F C 0.351 175.926 175.800 -0.376 0.000 1.102 85 F CA 0.097 57.679 58.000 -0.697 0.000 1.271 85 F CB 0.439 38.969 39.000 -0.784 0.000 1.120 85 F HN 0.533 nan 8.300 nan 0.000 0.579 86 L N 4.544 124.976 121.223 -1.318 0.000 2.488 86 L HA 0.353 4.695 4.340 0.004 0.000 0.186 86 L C 0.164 176.347 176.870 -1.145 0.000 1.124 86 L CA -0.052 54.261 54.840 -0.877 0.000 0.838 86 L CB -0.080 41.689 42.059 -0.485 0.000 1.107 86 L HN 0.670 nan 8.230 nan 0.000 0.494 87 R N -0.790 118.901 120.500 -1.347 0.000 2.752 87 R HA 0.446 4.789 4.340 0.004 0.000 0.277 87 R C -1.147 174.903 176.300 -0.416 0.000 1.024 87 R CA -0.909 54.717 56.100 -0.790 0.000 0.866 87 R CB 1.484 31.562 30.300 -0.370 0.000 1.278 87 R HN -0.149 nan 8.270 nan 0.000 0.473 88 R N 1.602 122.068 120.500 -0.056 0.000 2.445 88 R HA 0.574 4.916 4.340 0.004 0.000 0.308 88 R C -0.476 175.771 176.300 -0.088 0.000 0.961 88 R CA -0.750 55.359 56.100 0.016 0.000 0.862 88 R CB 1.156 31.517 30.300 0.102 0.000 1.144 88 R HN 0.683 nan 8.270 nan 0.000 0.447 89 I N 0.214 120.721 120.570 -0.104 0.000 2.846 89 I HA 0.661 4.834 4.170 0.004 0.000 0.307 89 I C -0.768 175.211 176.117 -0.231 0.000 1.053 89 I CA -0.837 60.337 61.300 -0.210 0.000 1.050 89 I CB 2.440 40.257 38.000 -0.305 0.000 1.239 89 I HN 0.667 nan 8.210 nan 0.000 0.439 90 S N 2.430 117.927 115.700 -0.338 0.000 2.568 90 S HA 0.767 5.240 4.470 0.004 0.000 0.293 90 S C -1.136 173.176 174.600 -0.479 0.000 1.089 90 S CA -0.604 57.417 58.200 -0.299 0.000 0.945 90 S CB 1.664 64.815 63.200 -0.082 0.000 1.077 90 S HN 0.539 nan 8.310 nan 0.000 0.485 91 F N 0.610 120.480 119.950 -0.133 0.000 2.546 91 F HA 0.615 5.144 4.527 0.003 0.000 0.320 91 F C -0.183 175.644 175.800 0.044 0.000 1.076 91 F CA -1.219 56.760 58.000 -0.035 0.000 0.928 91 F CB 1.559 40.528 39.000 -0.051 0.000 1.189 91 F HN 0.398 nan 8.300 nan 0.000 0.465 92 I N 2.104 122.819 120.570 0.241 0.000 2.362 92 I HA 0.301 4.473 4.170 0.004 0.000 0.289 92 I C -1.077 175.143 176.117 0.171 0.000 0.994 92 I CA -0.491 60.929 61.300 0.201 0.000 1.158 92 I CB 1.081 39.158 38.000 0.129 0.000 1.315 92 I HN 0.533 nan 8.210 nan 0.000 0.451 93 D N 5.415 125.910 120.400 0.158 0.000 2.890 93 D HA 0.671 5.313 4.640 0.004 0.000 0.233 93 D C -1.131 175.237 176.300 0.114 0.000 1.306 93 D CA -0.159 53.916 54.000 0.125 0.000 0.929 93 D CB 1.969 42.840 40.800 0.118 0.000 1.512 93 D HN 0.660 nan 8.370 nan 0.000 0.568 94 A N 3.955 126.830 122.820 0.092 0.000 2.337 94 A HA 0.748 5.071 4.320 0.004 0.000 0.331 94 A C -1.845 175.793 177.584 0.091 0.000 1.137 94 A CA -1.160 50.927 52.037 0.084 0.000 0.807 94 A CB 1.575 20.610 19.000 0.059 0.000 1.250 94 A HN 0.550 nan 8.150 nan 0.000 0.468 95 P HA 0.055 nan 4.420 nan 0.000 0.221 95 P C 0.846 178.195 177.300 0.082 0.000 1.155 95 P CA 0.967 64.118 63.100 0.085 0.000 0.812 95 P CB 0.141 31.887 31.700 0.075 0.000 0.801 96 G N -0.278 108.567 108.800 0.074 0.000 2.420 96 G HA2 0.125 4.088 3.960 0.004 0.000 0.284 96 G HA3 0.125 4.088 3.960 0.004 0.000 0.284 96 G C 0.498 175.462 174.900 0.105 0.000 1.177 96 G CA -0.068 45.077 45.100 0.076 0.000 0.841 96 G HN 0.155 nan 8.290 nan 0.000 0.527 97 H N 0.266 119.360 119.070 0.039 0.000 2.372 97 H HA -0.093 4.464 4.556 0.002 0.000 0.301 97 H C 2.235 177.623 175.328 0.099 0.000 1.065 97 H CA 2.120 58.211 56.048 0.071 0.000 1.364 97 H CB 0.170 29.922 29.762 -0.016 0.000 1.406 97 H HN 0.660 nan 8.280 nan 0.000 0.521 98 E N 0.969 120.982 120.200 -0.312 0.000 2.216 98 E HA -0.095 4.257 4.350 0.004 0.000 0.192 98 E C 2.177 178.692 176.600 -0.142 0.000 0.988 98 E CA 1.276 57.482 56.400 -0.323 0.000 0.834 98 E CB -0.340 29.272 29.700 -0.147 0.000 0.772 98 E HN 0.452 nan 8.360 nan 0.000 0.479 99 V N 0.179 120.054 119.914 -0.066 0.000 2.295 99 V HA -0.231 3.892 4.120 0.004 0.000 0.246 99 V C 2.406 178.474 176.094 -0.044 0.000 1.049 99 V CA 1.254 63.535 62.300 -0.033 0.000 1.024 99 V CB -0.899 30.924 31.823 -0.001 0.000 0.648 99 V HN 0.192 nan 8.190 nan 0.000 0.447 100 L N -1.169 120.026 121.223 -0.046 0.000 2.042 100 L HA -0.187 4.156 4.340 0.004 0.000 0.210 100 L C 2.751 179.557 176.870 -0.107 0.000 1.076 100 L CA 2.423 57.221 54.840 -0.070 0.000 0.749 100 L CB -0.543 41.463 42.059 -0.087 0.000 0.893 100 L HN 0.372 nan 8.230 nan 0.000 0.432 101 M N -0.214 119.314 119.600 -0.120 0.000 2.117 101 M HA -0.147 4.335 4.480 0.004 0.000 0.262 101 M C 2.280 178.545 176.300 -0.059 0.000 1.065 101 M CA 2.089 57.334 55.300 -0.091 0.000 1.114 101 M CB -0.431 32.096 32.600 -0.122 0.000 1.361 101 M HN 0.206 nan 8.290 nan 0.000 0.408 102 A N -1.409 121.379 122.820 -0.053 0.000 1.930 102 A HA -0.133 4.189 4.320 0.004 0.000 0.217 102 A C 2.153 179.723 177.584 -0.024 0.000 1.175 102 A CA 2.164 54.186 52.037 -0.025 0.000 0.627 102 A CB -1.321 17.666 19.000 -0.021 0.000 0.815 102 A HN 0.542 nan 8.150 nan 0.000 0.443 103 T N 1.155 115.689 114.554 -0.034 0.000 2.595 103 T HA -0.250 4.102 4.350 0.004 0.000 0.264 103 T C 2.050 176.731 174.700 -0.031 0.000 1.058 103 T CA 2.320 64.403 62.100 -0.028 0.000 1.166 103 T CB -0.493 68.359 68.868 -0.027 0.000 0.863 103 T HN 0.741 nan 8.240 nan 0.000 0.415 104 M N 0.029 119.598 119.600 -0.051 0.000 2.254 104 M HA 0.144 4.626 4.480 0.004 0.000 0.265 104 M C 2.096 178.353 176.300 -0.072 0.000 1.066 104 M CA 1.419 56.681 55.300 -0.064 0.000 1.123 104 M CB -0.619 31.929 32.600 -0.086 0.000 1.388 104 M HN 0.056 nan 8.290 nan 0.000 0.425 105 L N 1.494 122.679 121.223 -0.064 0.000 2.217 105 L HA -0.031 4.311 4.340 0.004 0.000 0.211 105 L C 2.704 179.574 176.870 -0.000 0.000 1.107 105 L CA 1.831 56.636 54.840 -0.059 0.000 0.783 105 L CB -0.428 41.619 42.059 -0.021 0.000 0.919 105 L HN 0.647 nan 8.230 nan 0.000 0.442 106 S N -2.194 113.512 115.700 0.010 0.000 2.503 106 S HA 0.264 4.737 4.470 0.004 0.000 0.215 106 S C 1.552 176.181 174.600 0.048 0.000 1.003 106 S CA 0.304 58.526 58.200 0.037 0.000 0.910 106 S CB 0.156 63.372 63.200 0.027 0.000 0.790 106 S HN 0.479 nan 8.310 nan 0.000 0.514 107 G N 1.056 109.870 108.800 0.023 0.000 2.143 107 G HA2 -0.211 3.751 3.960 0.004 0.000 0.248 107 G HA3 -0.211 3.751 3.960 0.004 0.000 0.248 107 G C 0.945 175.869 174.900 0.040 0.000 0.991 107 G CA 0.230 45.352 45.100 0.037 0.000 0.689 107 G HN 1.163 nan 8.290 nan 0.000 0.522 108 A N -0.699 122.132 122.820 0.018 0.000 1.933 108 A HA 0.515 4.837 4.320 0.004 0.000 0.218 108 A C 1.698 179.267 177.584 -0.024 0.000 1.175 108 A CA 2.259 54.294 52.037 -0.004 0.000 0.628 108 A CB -0.095 18.895 19.000 -0.016 0.000 0.814 108 A HN 2.195 nan 8.150 nan 0.000 0.444 109 A N -0.675 122.134 122.820 -0.017 0.000 2.304 109 A HA 0.597 4.919 4.320 0.004 0.000 0.314 109 A C -0.479 177.098 177.584 -0.012 0.000 1.187 109 A CA -0.627 51.398 52.037 -0.019 0.000 0.810 109 A CB 0.461 19.456 19.000 -0.008 0.000 1.183 109 A HN 0.535 nan 8.150 nan 0.000 0.487 110 L N 2.597 123.812 121.223 -0.014 0.000 2.499 110 L HA 0.386 4.728 4.340 0.004 0.000 0.273 110 L C -0.028 176.834 176.870 -0.013 0.000 1.195 110 L CA 1.103 55.936 54.840 -0.012 0.000 0.882 110 L CB -0.010 42.041 42.059 -0.014 0.000 1.133 110 L HN 0.725 nan 8.230 nan 0.000 0.483 111 M N 4.715 124.302 119.600 -0.022 0.000 2.204 111 M HA 0.273 4.755 4.480 0.004 0.000 0.293 111 M C -0.225 176.052 176.300 -0.037 0.000 0.994 111 M CA -0.461 54.822 55.300 -0.029 0.000 0.925 111 M CB 1.856 34.438 32.600 -0.031 0.000 1.577 111 M HN 0.588 nan 8.290 nan 0.000 0.439 112 D N 1.631 122.006 120.400 -0.042 0.000 2.389 112 D HA 0.263 4.905 4.640 0.004 0.000 0.206 112 D C 0.701 176.981 176.300 -0.033 0.000 1.055 112 D CA 0.450 54.425 54.000 -0.041 0.000 0.856 112 D CB 1.330 42.100 40.800 -0.050 0.000 0.957 112 D HN 0.784 nan 8.370 nan 0.000 0.509 113 G N -0.151 108.632 108.800 -0.028 0.000 2.548 113 G HA2 0.612 4.574 3.960 0.004 0.000 0.301 113 G HA3 0.612 4.574 3.960 0.004 0.000 0.301 113 G C -1.894 173.019 174.900 0.022 0.000 1.349 113 G CA -0.145 44.956 45.100 0.002 0.000 0.792 113 G HN 0.187 nan 8.290 nan 0.000 0.481 114 A N -0.863 121.997 122.820 0.066 0.000 2.612 114 A HA 0.782 5.105 4.320 0.004 0.000 0.293 114 A C -1.610 176.051 177.584 0.129 0.000 1.075 114 A CA -0.515 51.578 52.037 0.093 0.000 0.680 114 A CB 1.249 20.302 19.000 0.088 0.000 1.279 114 A HN 0.865 nan 8.150 nan 0.000 0.411 115 I N 1.796 122.453 120.570 0.145 0.000 2.411 115 I HA 0.311 4.484 4.170 0.004 0.000 0.284 115 I C -0.633 175.573 176.117 0.147 0.000 1.012 115 I CA -0.340 61.047 61.300 0.145 0.000 1.119 115 I CB 1.577 39.672 38.000 0.158 0.000 1.261 115 I HN 0.623 nan 8.210 nan 0.000 0.448 116 L N 8.025 129.340 121.223 0.152 0.000 2.261 116 L HA 0.435 4.777 4.340 0.004 0.000 0.289 116 L C -0.624 176.336 176.870 0.150 0.000 1.059 116 L CA -0.473 54.475 54.840 0.180 0.000 0.816 116 L CB 0.949 43.135 42.059 0.212 0.000 1.191 116 L HN 0.300 nan 8.230 nan 0.000 0.431 117 V N 6.218 126.235 119.914 0.170 0.000 2.461 117 V HA 0.245 4.367 4.120 0.004 0.000 0.275 117 V C 0.055 176.283 176.094 0.225 0.000 1.047 117 V CA -0.321 62.077 62.300 0.164 0.000 0.955 117 V CB 1.527 33.449 31.823 0.166 0.000 0.988 117 V HN 0.493 nan 8.190 nan 0.000 0.471 118 V N 4.625 124.641 119.914 0.170 0.000 2.444 118 V HA 0.609 4.731 4.120 0.004 0.000 0.294 118 V C 0.372 176.501 176.094 0.059 0.000 1.022 118 V CA -0.784 61.637 62.300 0.201 0.000 0.850 118 V CB 1.768 33.629 31.823 0.063 0.000 0.992 118 V HN 0.943 nan 8.190 nan 0.000 0.426 119 A N 3.675 126.430 122.820 -0.108 0.000 2.396 119 A HA 0.628 4.951 4.320 0.004 0.000 0.279 119 A C 1.430 178.904 177.584 -0.184 0.000 1.165 119 A CA 0.326 52.188 52.037 -0.292 0.000 0.824 119 A CB 0.644 19.199 19.000 -0.742 0.000 1.100 119 A HN 1.383 nan 8.150 nan 0.000 0.516 120 A N 2.822 125.580 122.820 -0.103 0.000 2.125 120 A HA -0.161 4.161 4.320 0.004 0.000 0.219 120 A C 2.007 179.545 177.584 -0.076 0.000 1.156 120 A CA 1.534 53.529 52.037 -0.071 0.000 0.671 120 A CB -0.517 18.452 19.000 -0.053 0.000 0.794 120 A HN 0.884 nan 8.150 nan 0.000 0.459 121 N N 0.335 118.970 118.700 -0.109 0.000 2.013 121 N HA -0.120 4.623 4.740 0.004 0.000 0.195 121 N C 0.664 176.121 175.510 -0.088 0.000 1.051 121 N CA 1.374 54.366 53.050 -0.096 0.000 0.851 121 N CB -0.074 38.345 38.487 -0.113 0.000 1.044 121 N HN 0.699 nan 8.380 nan 0.000 0.422 122 E N -0.042 120.081 120.200 -0.128 0.000 2.267 122 E HA 0.386 4.739 4.350 0.004 0.000 0.258 122 E C -2.304 174.274 176.600 -0.037 0.000 1.074 122 E CA -1.881 54.469 56.400 -0.082 0.000 0.915 122 E CB 0.459 30.103 29.700 -0.093 0.000 1.186 122 E HN 0.223 nan 8.360 nan 0.000 0.439 123 P HA 0.049 nan 4.420 nan 0.000 0.275 123 P C -1.306 176.019 177.300 0.042 0.000 1.227 123 P CA 0.023 63.130 63.100 0.012 0.000 0.781 123 P CB 0.316 32.006 31.700 -0.017 0.000 0.906 124 F N 4.886 124.790 119.950 -0.077 0.000 2.436 124 F HA 0.603 5.134 4.527 0.007 0.000 0.340 124 F C -2.279 173.450 175.800 -0.119 0.000 1.113 124 F CA -2.336 55.596 58.000 -0.113 0.000 1.022 124 F CB 1.231 40.151 39.000 -0.133 0.000 1.128 124 F HN 0.223 nan 8.300 nan 0.000 0.466 125 P HA 0.305 nan 4.420 nan 0.000 0.296 125 P C -1.484 175.515 177.300 -0.502 0.000 1.310 125 P CA -0.645 61.692 63.100 -1.273 0.000 0.900 125 P CB 1.935 32.506 31.700 -1.881 0.000 1.111 126 Q N 1.593 121.201 119.800 -0.321 0.000 2.407 126 Q HA 0.163 4.506 4.340 0.004 0.000 0.214 126 Q C -1.595 174.309 176.000 -0.159 0.000 1.043 126 Q CA -1.452 54.196 55.803 -0.259 0.000 0.983 126 Q CB -0.332 28.128 28.738 -0.463 0.000 1.211 126 Q HN 0.312 nan 8.270 nan 0.000 0.564 127 P HA -0.176 nan 4.420 nan 0.000 0.214 127 P C 1.095 178.354 177.300 -0.067 0.000 1.163 127 P CA 1.657 64.742 63.100 -0.025 0.000 0.889 127 P CB 0.264 31.972 31.700 0.013 0.000 0.790 128 Q N -1.358 118.380 119.800 -0.103 0.000 2.046 128 Q HA -0.109 4.233 4.340 0.004 0.000 0.200 128 Q C 2.146 177.855 176.000 -0.486 0.000 0.975 128 Q CA 1.939 57.422 55.803 -0.534 0.000 0.836 128 Q CB -0.912 27.162 28.738 -1.107 0.000 0.896 128 Q HN 0.201 nan 8.270 nan 0.000 0.428 129 T N 0.394 114.785 114.554 -0.272 0.000 2.778 129 T HA -0.213 4.139 4.350 0.004 0.000 0.269 129 T C 1.615 176.268 174.700 -0.078 0.000 1.050 129 T CA 1.374 63.376 62.100 -0.164 0.000 1.137 129 T CB -0.143 68.671 68.868 -0.090 0.000 0.860 129 T HN 0.217 nan 8.240 nan 0.000 0.468 130 R N 0.728 121.164 120.500 -0.106 0.000 2.062 130 R HA -0.043 4.299 4.340 0.004 0.000 0.229 130 R C 2.464 178.866 176.300 0.169 0.000 1.128 130 R CA 1.368 57.469 56.100 0.003 0.000 0.960 130 R CB -0.012 30.276 30.300 -0.020 0.000 0.855 130 R HN 0.506 nan 8.270 nan 0.000 0.432 131 E N -0.987 119.287 120.200 0.123 0.000 2.110 131 E HA -0.217 4.136 4.350 0.004 0.000 0.193 131 E C 1.858 178.653 176.600 0.326 0.000 0.988 131 E CA 1.296 57.827 56.400 0.218 0.000 0.804 131 E CB -0.196 29.647 29.700 0.239 0.000 0.745 131 E HN 0.626 nan 8.360 nan 0.000 0.458 132 H N -0.762 118.425 119.070 0.195 0.000 2.387 132 H HA -0.129 4.429 4.556 0.003 0.000 0.299 132 H C 1.929 177.393 175.328 0.226 0.000 1.090 132 H CA 0.875 57.032 56.048 0.183 0.000 1.332 132 H CB -0.040 29.824 29.762 0.171 0.000 1.386 132 H HN 0.141 nan 8.280 nan 0.000 0.516 133 F N 1.477 121.592 119.950 0.276 0.000 2.186 133 F HA -0.168 4.356 4.527 -0.005 0.000 0.299 133 F C 2.428 178.428 175.800 0.333 0.000 1.090 133 F CA 1.078 59.257 58.000 0.298 0.000 1.307 133 F CB -0.311 38.840 39.000 0.252 0.000 1.019 133 F HN -0.009 nan 8.300 nan 0.000 0.489 134 V N -0.711 119.392 119.914 0.316 0.000 2.667 134 V HA -0.024 4.099 4.120 0.004 0.000 0.252 134 V C 2.254 178.362 176.094 0.024 0.000 1.065 134 V CA 1.488 63.898 62.300 0.182 0.000 1.083 134 V CB -1.542 30.414 31.823 0.221 0.000 0.692 134 V HN 0.300 nan 8.190 nan 0.000 0.468 135 A N 0.974 123.815 122.820 0.036 0.000 1.855 135 A HA 0.034 4.356 4.320 0.004 0.000 0.215 135 A C 2.213 179.700 177.584 -0.162 0.000 1.191 135 A CA 1.941 53.933 52.037 -0.076 0.000 0.613 135 A CB -0.747 18.246 19.000 -0.012 0.000 0.829 135 A HN 0.565 nan 8.150 nan 0.000 0.442 136 L N -0.460 120.703 121.223 -0.100 0.000 2.127 136 L HA -0.169 4.173 4.340 0.004 0.000 0.211 136 L C 2.727 179.350 176.870 -0.412 0.000 1.089 136 L CA 1.057 55.791 54.840 -0.176 0.000 0.757 136 L CB -0.767 41.288 42.059 -0.007 0.000 0.899 136 L HN 0.521 nan 8.230 nan 0.000 0.434 137 G N 0.138 108.718 108.800 -0.366 0.000 2.394 137 G HA2 -0.162 3.801 3.960 0.004 0.000 0.215 137 G HA3 -0.162 3.801 3.960 0.004 0.000 0.215 137 G C 1.600 176.235 174.900 -0.441 0.000 1.165 137 G CA 0.397 45.176 45.100 -0.536 0.000 0.784 137 G HN 0.245 nan 8.290 nan 0.000 0.535 138 I N 1.569 121.910 120.570 -0.381 0.000 2.163 138 I HA -0.157 4.015 4.170 0.004 0.000 0.243 138 I C 2.506 178.284 176.117 -0.565 0.000 1.085 138 I CA 1.279 62.242 61.300 -0.563 0.000 1.347 138 I CB -0.169 37.349 38.000 -0.803 0.000 1.044 138 I HN 0.310 nan 8.210 nan 0.000 0.408 139 I N -1.325 118.979 120.570 -0.442 0.000 3.735 139 I HA 0.309 4.481 4.170 0.004 0.000 0.310 139 I C 1.306 177.251 176.117 -0.287 0.000 1.270 139 I CA 0.519 61.619 61.300 -0.333 0.000 1.207 139 I CB -0.647 37.204 38.000 -0.248 0.000 1.013 139 I HN 0.308 nan 8.210 nan 0.000 0.452 140 G N 1.929 110.509 108.800 -0.365 0.000 2.225 140 G HA2 -0.233 3.730 3.960 0.004 0.000 0.267 140 G HA3 -0.233 3.730 3.960 0.004 0.000 0.267 140 G C 0.159 174.853 174.900 -0.344 0.000 1.024 140 G CA 0.298 45.179 45.100 -0.366 0.000 0.784 140 G HN 0.349 nan 8.290 nan 0.000 0.507 141 V N 0.749 120.442 119.914 -0.369 0.000 2.326 141 V HA 0.150 4.272 4.120 0.004 0.000 0.249 141 V C 1.631 177.536 176.094 -0.315 0.000 1.114 141 V CA 0.788 62.936 62.300 -0.254 0.000 1.028 141 V CB 0.620 32.344 31.823 -0.165 0.000 1.170 141 V HN 0.548 nan 8.190 nan 0.000 0.494 142 K N 2.389 122.654 120.400 -0.225 0.000 2.062 142 K HA 0.009 4.331 4.320 0.004 0.000 0.205 142 K C 0.610 177.272 176.600 0.104 0.000 1.051 142 K CA 0.680 56.902 56.287 -0.109 0.000 0.941 142 K CB -0.043 32.430 32.500 -0.045 0.000 0.719 142 K HN 0.517 nan 8.250 nan 0.000 0.440 143 N N 2.429 121.173 118.700 0.074 0.000 2.543 143 N HA 0.013 4.756 4.740 0.004 0.000 0.289 143 N C -0.808 174.791 175.510 0.148 0.000 1.223 143 N CA 0.246 53.370 53.050 0.124 0.000 1.080 143 N CB 0.080 38.620 38.487 0.087 0.000 1.450 143 N HN 0.058 nan 8.380 nan 0.000 0.501 144 L N 2.331 123.674 121.223 0.199 0.000 2.334 144 L HA 0.633 4.975 4.340 0.004 0.000 0.276 144 L C -0.740 176.183 176.870 0.088 0.000 1.014 144 L CA -0.610 54.343 54.840 0.188 0.000 0.815 144 L CB 1.438 43.687 42.059 0.316 0.000 1.268 144 L HN 0.246 nan 8.230 nan 0.000 0.428 145 I N 5.796 126.415 120.570 0.081 0.000 2.468 145 I HA 0.365 4.537 4.170 0.004 0.000 0.285 145 I C -0.737 175.405 176.117 0.041 0.000 1.039 145 I CA -0.433 60.880 61.300 0.021 0.000 1.074 145 I CB 1.800 39.835 38.000 0.058 0.000 1.228 145 I HN 0.495 nan 8.210 nan 0.000 0.436 146 I N 6.688 127.258 120.570 -0.000 0.000 2.352 146 I HA 0.228 4.400 4.170 0.004 0.000 0.290 146 I C -0.277 175.836 176.117 -0.006 0.000 1.036 146 I CA -0.564 60.736 61.300 -0.001 0.000 1.336 146 I CB 1.377 39.336 38.000 -0.068 0.000 1.407 146 I HN 0.206 nan 8.210 nan 0.000 0.497 147 V N 6.965 126.891 119.914 0.020 0.000 2.311 147 V HA 0.163 4.286 4.120 0.004 0.000 0.275 147 V C 0.187 176.286 176.094 0.009 0.000 1.022 147 V CA -0.574 61.737 62.300 0.018 0.000 0.830 147 V CB 1.256 33.100 31.823 0.036 0.000 1.012 147 V HN 0.713 nan 8.190 nan 0.000 0.452 148 Q N 4.335 124.126 119.800 -0.014 0.000 2.324 148 Q HA 0.219 4.562 4.340 0.004 0.000 0.257 148 Q C -0.198 175.793 176.000 -0.014 0.000 1.080 148 Q CA 0.012 55.799 55.803 -0.027 0.000 0.907 148 Q CB 0.485 29.201 28.738 -0.037 0.000 1.274 148 Q HN 0.787 nan 8.270 nan 0.000 0.434 149 N N 2.298 120.995 118.700 -0.006 0.000 2.483 149 N HA 0.226 4.968 4.740 0.004 0.000 0.285 149 N C -1.094 174.404 175.510 -0.020 0.000 1.210 149 N CA -0.337 52.713 53.050 -0.000 0.000 0.931 149 N CB 0.801 39.305 38.487 0.029 0.000 1.220 149 N HN 0.554 nan 8.380 nan 0.000 0.542 150 K N -0.394 120.003 120.400 -0.004 0.000 3.096 150 K HA -0.133 4.190 4.320 0.004 0.000 0.266 150 K C 0.278 176.858 176.600 -0.034 0.000 1.043 150 K CA 0.347 56.628 56.287 -0.009 0.000 0.758 150 K CB -2.417 30.071 32.500 -0.020 0.000 1.260 150 K HN 0.247 nan 8.250 nan 0.000 0.481 151 V N 0.856 120.746 119.914 -0.040 0.000 2.970 151 V HA -0.212 3.911 4.120 0.004 0.000 0.260 151 V C 2.286 178.340 176.094 -0.067 0.000 1.100 151 V CA 2.129 64.399 62.300 -0.051 0.000 1.122 151 V CB -0.368 31.425 31.823 -0.050 0.000 0.721 151 V HN 0.496 nan 8.190 nan 0.000 0.483 152 D N 1.638 121.984 120.400 -0.090 0.000 2.221 152 D HA -0.149 4.493 4.640 0.004 0.000 0.204 152 D C 1.499 177.745 176.300 -0.091 0.000 0.982 152 D CA 1.598 55.513 54.000 -0.142 0.000 0.857 152 D CB -0.618 40.007 40.800 -0.292 0.000 0.934 152 D HN 0.531 nan 8.370 nan 0.000 0.475 153 V N -1.377 118.505 119.914 -0.054 0.000 3.110 153 V HA 0.409 4.532 4.120 0.004 0.000 0.368 153 V C 0.347 176.421 176.094 -0.033 0.000 1.332 153 V CA -0.257 62.023 62.300 -0.033 0.000 1.287 153 V CB -0.766 31.049 31.823 -0.013 0.000 1.277 153 V HN 0.198 nan 8.190 nan 0.000 0.502 154 V N -2.780 117.110 119.914 -0.039 0.000 3.147 154 V HA 0.862 4.984 4.120 0.004 0.000 0.306 154 V C -0.128 175.945 176.094 -0.034 0.000 1.209 154 V CA -0.075 62.204 62.300 -0.034 0.000 1.023 154 V CB 1.531 33.333 31.823 -0.035 0.000 1.059 154 V HN 0.517 nan 8.190 nan 0.000 0.435 155 S N 1.002 116.685 115.700 -0.028 0.000 2.584 155 S HA 0.343 4.816 4.470 0.004 0.000 0.273 155 S C 0.877 175.460 174.600 -0.028 0.000 1.311 155 S CA 0.178 58.362 58.200 -0.027 0.000 1.034 155 S CB 1.341 64.528 63.200 -0.020 0.000 0.939 155 S HN 1.173 nan 8.310 nan 0.000 0.513 156 K N 0.837 121.218 120.400 -0.031 0.000 2.160 156 K HA -0.224 4.098 4.320 0.004 0.000 0.206 156 K C 1.951 178.535 176.600 -0.027 0.000 1.047 156 K CA 1.691 57.957 56.287 -0.035 0.000 0.930 156 K CB -0.170 32.308 32.500 -0.037 0.000 0.720 156 K HN 0.790 nan 8.250 nan 0.000 0.450 157 E N 1.338 121.526 120.200 -0.020 0.000 2.077 157 E HA -0.225 4.128 4.350 0.004 0.000 0.193 157 E C 1.464 178.060 176.600 -0.008 0.000 0.989 157 E CA 1.649 58.041 56.400 -0.013 0.000 0.800 157 E CB 0.016 29.709 29.700 -0.010 0.000 0.746 157 E HN 0.496 nan 8.360 nan 0.000 0.452 158 E N 0.468 120.662 120.200 -0.011 0.000 2.047 158 E HA -0.121 4.231 4.350 0.004 0.000 0.191 158 E C 2.161 178.757 176.600 -0.007 0.000 0.987 158 E CA 1.012 57.407 56.400 -0.008 0.000 0.799 158 E CB -0.211 29.480 29.700 -0.014 0.000 0.752 158 E HN 0.339 nan 8.360 nan 0.000 0.449 159 A N 1.652 124.462 122.820 -0.016 0.000 1.859 159 A HA -0.220 4.103 4.320 0.004 0.000 0.217 159 A C 2.233 179.822 177.584 0.009 0.000 1.198 159 A CA 1.530 53.557 52.037 -0.016 0.000 0.629 159 A CB -0.819 18.160 19.000 -0.035 0.000 0.830 159 A HN 0.258 nan 8.150 nan 0.000 0.446 160 L N 0.108 121.332 121.223 0.001 0.000 2.127 160 L HA -0.118 4.225 4.340 0.004 0.000 0.211 160 L C 2.453 179.379 176.870 0.093 0.000 1.089 160 L CA 2.440 57.299 54.840 0.031 0.000 0.757 160 L CB -0.703 41.351 42.059 -0.009 0.000 0.899 160 L HN 0.328 nan 8.230 nan 0.000 0.434 161 S N -0.751 114.978 115.700 0.048 0.000 2.343 161 S HA -0.283 4.189 4.470 0.004 0.000 0.219 161 S C 1.845 176.468 174.600 0.038 0.000 1.033 161 S CA 1.556 59.781 58.200 0.042 0.000 1.014 161 S CB -0.397 62.816 63.200 0.021 0.000 0.915 161 S HN 0.649 nan 8.310 nan 0.000 0.435 162 Q N -0.324 119.490 119.800 0.023 0.000 2.135 162 Q HA -0.234 4.108 4.340 0.004 0.000 0.204 162 Q C 1.951 177.911 176.000 -0.066 0.000 0.981 162 Q CA 1.658 57.453 55.803 -0.013 0.000 0.856 162 Q CB -0.325 28.397 28.738 -0.027 0.000 0.902 162 Q HN 0.672 nan 8.270 nan 0.000 0.425 163 Y N 1.046 121.273 120.300 -0.122 0.000 2.014 163 Y HA -0.314 4.241 4.550 0.008 0.000 0.272 163 Y C 2.152 177.980 175.900 -0.120 0.000 1.164 163 Y CA 2.357 60.373 58.100 -0.140 0.000 1.114 163 Y CB -0.363 38.039 38.460 -0.098 0.000 0.961 163 Y HN 0.024 nan 8.280 nan 0.000 0.489 164 R N -0.006 120.421 120.500 -0.121 0.000 2.139 164 R HA -0.239 4.104 4.340 0.004 0.000 0.243 164 R C 2.325 178.524 176.300 -0.167 0.000 1.145 164 R CA 2.037 58.031 56.100 -0.178 0.000 0.976 164 R CB -0.335 29.965 30.300 0.001 0.000 0.866 164 R HN 0.624 nan 8.270 nan 0.000 0.449 165 Q N 0.067 119.806 119.800 -0.101 0.000 2.079 165 Q HA -0.105 4.238 4.340 0.004 0.000 0.200 165 Q C 2.206 178.195 176.000 -0.017 0.000 0.974 165 Q CA 1.166 56.967 55.803 -0.005 0.000 0.840 165 Q CB -0.044 28.745 28.738 0.084 0.000 0.898 165 Q HN 0.395 nan 8.270 nan 0.000 0.430 166 I N 0.796 121.192 120.570 -0.290 0.000 2.142 166 I HA -0.273 3.899 4.170 0.004 0.000 0.240 166 I C 2.382 178.334 176.117 -0.275 0.000 1.078 166 I CA 0.961 61.951 61.300 -0.516 0.000 1.343 166 I CB -0.306 37.185 38.000 -0.848 0.000 1.046 166 I HN 0.078 nan 8.210 nan 0.000 0.405 167 K N 0.467 120.618 120.400 -0.415 0.000 2.113 167 K HA -0.234 4.089 4.320 0.004 0.000 0.208 167 K C 2.100 178.601 176.600 -0.166 0.000 1.047 167 K CA 1.380 57.462 56.287 -0.341 0.000 0.928 167 K CB -0.400 31.797 32.500 -0.505 0.000 0.716 167 K HN 0.323 nan 8.250 nan 0.000 0.446 168 Q N -0.410 119.321 119.800 -0.115 0.000 2.119 168 Q HA -0.114 4.229 4.340 0.004 0.000 0.201 168 Q C 1.965 177.964 176.000 -0.002 0.000 0.972 168 Q CA 1.122 56.897 55.803 -0.046 0.000 0.847 168 Q CB -0.218 28.510 28.738 -0.018 0.000 0.903 168 Q HN 0.269 nan 8.270 nan 0.000 0.433 169 F N 0.934 120.832 119.950 -0.087 0.000 2.206 169 F HA -0.137 4.403 4.527 0.022 0.000 0.298 169 F C 2.262 177.946 175.800 -0.194 0.000 1.090 169 F CA 1.967 59.912 58.000 -0.092 0.000 1.323 169 F CB -0.323 38.719 39.000 0.071 0.000 1.028 169 F HN 0.147 nan 8.300 nan 0.000 0.492 170 T N -1.761 112.834 114.554 0.069 0.000 3.055 170 T HA 0.117 4.470 4.350 0.004 0.000 0.265 170 T C 1.140 175.776 174.700 -0.107 0.000 1.111 170 T CA 0.590 62.654 62.100 -0.061 0.000 1.118 170 T CB -1.065 67.747 68.868 -0.094 0.000 0.909 170 T HN 0.286 nan 8.240 nan 0.000 0.501 171 K N 1.106 121.445 120.400 -0.102 0.000 2.484 171 K HA 0.491 4.813 4.320 0.004 0.000 0.280 171 K C 1.476 178.023 176.600 -0.088 0.000 1.013 171 K CA 0.168 56.403 56.287 -0.086 0.000 1.029 171 K CB -1.368 31.085 32.500 -0.077 0.000 0.902 171 K HN 1.216 nan 8.250 nan 0.000 0.481 172 G N 0.834 109.603 108.800 -0.052 0.000 2.179 172 G HA2 -0.221 3.741 3.960 0.004 0.000 0.260 172 G HA3 -0.221 3.741 3.960 0.004 0.000 0.260 172 G C 0.592 175.484 174.900 -0.012 0.000 0.977 172 G CA 1.525 46.606 45.100 -0.032 0.000 0.641 172 G HN 1.971 nan 8.290 nan 0.000 0.533 173 T N -3.038 111.499 114.554 -0.029 0.000 2.905 173 T HA 0.571 4.924 4.350 0.004 0.000 0.283 173 T C 1.496 176.203 174.700 0.012 0.000 1.031 173 T CA 0.096 62.191 62.100 -0.008 0.000 1.002 173 T CB 1.010 69.838 68.868 -0.068 0.000 1.200 173 T HN 0.863 nan 8.240 nan 0.000 0.560 174 W N -0.059 121.308 121.300 0.111 0.000 2.465 174 W HA 0.228 4.887 4.660 -0.002 0.000 0.268 174 W C 1.259 177.837 176.519 0.098 0.000 1.242 174 W CA 0.545 57.932 57.345 0.070 0.000 1.248 174 W CB -1.192 28.279 29.460 0.020 0.000 1.118 174 W HN 0.703 nan 8.180 nan 0.000 0.587 175 A N 1.092 123.533 122.820 -0.632 0.000 2.302 175 A HA -0.006 4.316 4.320 0.004 0.000 0.219 175 A C 1.870 179.347 177.584 -0.179 0.000 1.243 175 A CA 0.647 52.383 52.037 -0.500 0.000 0.856 175 A CB -0.808 17.763 19.000 -0.715 0.000 0.893 175 A HN 0.413 nan 8.150 nan 0.000 0.491 176 E N 0.950 121.088 120.200 -0.103 0.000 2.097 176 E HA -0.222 4.131 4.350 0.004 0.000 0.196 176 E C 0.692 177.262 176.600 -0.050 0.000 1.000 176 E CA 1.568 57.930 56.400 -0.063 0.000 0.804 176 E CB -0.055 29.631 29.700 -0.024 0.000 0.740 176 E HN 0.598 nan 8.360 nan 0.000 0.454 177 N N 0.190 118.877 118.700 -0.020 0.000 2.235 177 N HA 0.058 4.801 4.740 0.004 0.000 0.209 177 N C -0.775 174.698 175.510 -0.062 0.000 1.122 177 N CA -0.001 53.038 53.050 -0.018 0.000 0.845 177 N CB 1.125 39.627 38.487 0.025 0.000 1.004 177 N HN -0.043 nan 8.380 nan 0.000 0.499 178 V N 4.468 124.331 119.914 -0.084 0.000 2.529 178 V HA 0.061 4.184 4.120 0.004 0.000 0.292 178 V C -1.577 174.398 176.094 -0.199 0.000 1.028 178 V CA -0.871 61.343 62.300 -0.143 0.000 1.074 178 V CB 0.655 32.428 31.823 -0.083 0.000 0.958 178 V HN 0.137 nan 8.190 nan 0.000 0.481 179 P HA 0.269 nan 4.420 nan 0.000 0.272 179 P C -0.829 176.390 177.300 -0.136 0.000 1.223 179 P CA -0.062 62.869 63.100 -0.282 0.000 0.784 179 P CB 1.035 32.401 31.700 -0.556 0.000 0.923 180 I N 2.429 122.982 120.570 -0.028 0.000 2.447 180 I HA 0.403 4.576 4.170 0.004 0.000 0.287 180 I C 0.090 176.218 176.117 0.020 0.000 1.023 180 I CA -0.739 60.569 61.300 0.014 0.000 1.083 180 I CB 1.582 39.646 38.000 0.107 0.000 1.245 180 I HN 0.134 nan 8.210 nan 0.000 0.434 181 I N 8.132 128.704 120.570 0.003 0.000 2.389 181 I HA 0.389 4.561 4.170 0.004 0.000 0.288 181 I C -2.435 173.678 176.117 -0.006 0.000 0.999 181 I CA -1.896 59.404 61.300 0.001 0.000 1.129 181 I CB 2.314 40.322 38.000 0.013 0.000 1.288 181 I HN 0.264 nan 8.210 nan 0.000 0.444 182 P HA 0.336 nan 4.420 nan 0.000 0.296 182 P C -0.881 176.408 177.300 -0.019 0.000 1.306 182 P CA -0.237 62.849 63.100 -0.024 0.000 0.818 182 P CB 1.952 33.626 31.700 -0.043 0.000 0.969 183 V N -0.175 119.731 119.914 -0.013 0.000 3.165 183 V HA 0.774 4.897 4.120 0.004 0.000 0.309 183 V C -0.654 175.438 176.094 -0.003 0.000 1.267 183 V CA -1.052 61.244 62.300 -0.007 0.000 1.067 183 V CB 1.706 33.529 31.823 -0.001 0.000 1.082 183 V HN 0.493 nan 8.190 nan 0.000 0.451 184 S N -0.056 115.651 115.700 0.011 0.000 2.259 184 S HA 0.661 5.133 4.470 0.004 0.000 0.181 184 S C 0.994 175.639 174.600 0.074 0.000 1.589 184 S CA 0.234 58.457 58.200 0.039 0.000 1.234 184 S CB 0.496 63.705 63.200 0.015 0.000 1.119 184 S HN 1.814 nan 8.310 nan 0.000 0.458 185 A N 3.906 126.758 122.820 0.053 0.000 1.903 185 A HA -0.131 4.191 4.320 0.004 0.000 0.219 185 A C 1.991 179.613 177.584 0.063 0.000 1.191 185 A CA 2.044 54.101 52.037 0.033 0.000 0.638 185 A CB -0.863 18.152 19.000 0.025 0.000 0.823 185 A HN 0.827 nan 8.150 nan 0.000 0.451 186 L N -0.964 120.334 121.223 0.125 0.000 1.990 186 L HA -0.193 4.149 4.340 0.004 0.000 0.213 186 L C 1.998 178.889 176.870 0.035 0.000 1.072 186 L CA 2.576 57.484 54.840 0.115 0.000 0.755 186 L CB -0.709 41.456 42.059 0.178 0.000 0.889 186 L HN 0.571 nan 8.230 nan 0.000 0.432 187 H N -0.322 118.761 119.070 0.022 0.000 2.539 187 H HA 0.236 4.794 4.556 0.004 0.000 0.269 187 H C 0.201 175.533 175.328 0.007 0.000 0.980 187 H CA -0.187 55.871 56.048 0.017 0.000 1.152 187 H CB -0.085 29.684 29.762 0.012 0.000 1.407 187 H HN 0.227 nan 8.280 nan 0.000 0.564 188 K N 0.524 120.984 120.400 0.099 0.000 3.150 188 K HA -0.162 4.160 4.320 0.004 0.000 0.267 188 K C -0.910 175.718 176.600 0.046 0.000 1.028 188 K CA 0.362 56.674 56.287 0.041 0.000 0.753 188 K CB -1.746 30.763 32.500 0.014 0.000 1.288 188 K HN 0.387 nan 8.250 nan 0.000 0.473 189 I N 0.239 120.839 120.570 0.051 0.000 2.377 189 I HA 0.141 4.313 4.170 0.004 0.000 0.293 189 I C 1.005 177.131 176.117 0.015 0.000 0.987 189 I CA -0.539 60.779 61.300 0.031 0.000 1.185 189 I CB 1.487 39.499 38.000 0.021 0.000 1.341 189 I HN 0.344 nan 8.210 nan 0.000 0.455 190 N N 3.604 122.312 118.700 0.014 0.000 2.850 190 N HA -0.160 4.582 4.740 0.004 0.000 0.249 190 N C 1.062 176.579 175.510 0.012 0.000 1.060 190 N CA 0.004 53.062 53.050 0.012 0.000 0.825 190 N CB -0.346 38.142 38.487 0.002 0.000 1.132 190 N HN 0.529 nan 8.380 nan 0.000 0.564 191 I N 1.109 121.686 120.570 0.012 0.000 2.394 191 I HA -0.176 3.996 4.170 0.004 0.000 0.251 191 I C 2.352 178.480 176.117 0.018 0.000 1.136 191 I CA 1.696 62.997 61.300 0.002 0.000 1.425 191 I CB -1.090 36.904 38.000 -0.009 0.000 1.079 191 I HN 0.301 nan 8.210 nan 0.000 0.425 192 D N 0.258 120.682 120.400 0.040 0.000 2.144 192 D HA -0.126 4.516 4.640 0.004 0.000 0.200 192 D C 1.952 178.284 176.300 0.053 0.000 0.978 192 D CA 1.078 55.121 54.000 0.073 0.000 0.833 192 D CB -0.598 40.261 40.800 0.098 0.000 0.961 192 D HN 0.121 nan 8.370 nan 0.000 0.470 193 S N -0.110 115.612 115.700 0.037 0.000 2.402 193 S HA -0.044 4.428 4.470 0.004 0.000 0.229 193 S C 1.679 176.278 174.600 -0.001 0.000 1.021 193 S CA 0.374 58.588 58.200 0.022 0.000 0.974 193 S CB -0.283 62.931 63.200 0.023 0.000 0.800 193 S HN 0.208 nan 8.310 nan 0.000 0.484 194 L N 2.068 123.293 121.223 0.004 0.000 2.056 194 L HA 0.074 4.416 4.340 0.004 0.000 0.207 194 L C 1.832 178.694 176.870 -0.014 0.000 1.078 194 L CA 1.522 56.367 54.840 0.009 0.000 0.749 194 L CB -0.763 41.302 42.059 0.010 0.000 0.901 194 L HN 0.280 nan 8.230 nan 0.000 0.433 195 I N -0.289 120.259 120.570 -0.036 0.000 2.163 195 I HA -0.328 3.844 4.170 0.004 0.000 0.243 195 I C 2.528 178.467 176.117 -0.298 0.000 1.085 195 I CA 1.778 63.026 61.300 -0.087 0.000 1.347 195 I CB -0.355 37.631 38.000 -0.023 0.000 1.044 195 I HN 0.455 nan 8.210 nan 0.000 0.408 196 E N 1.149 121.102 120.200 -0.413 0.000 2.118 196 E HA -0.206 4.146 4.350 0.004 0.000 0.195 196 E C 2.246 178.656 176.600 -0.317 0.000 0.992 196 E CA 1.472 57.471 56.400 -0.667 0.000 0.804 196 E CB -0.255 29.231 29.700 -0.356 0.000 0.741 196 E HN 0.500 nan 8.360 nan 0.000 0.458 197 G N 1.284 110.022 108.800 -0.104 0.000 2.421 197 G HA2 -0.240 3.723 3.960 0.004 0.000 0.216 197 G HA3 -0.240 3.723 3.960 0.004 0.000 0.216 197 G C 1.606 176.550 174.900 0.073 0.000 1.171 197 G CA 1.007 46.155 45.100 0.080 0.000 0.775 197 G HN 0.280 nan 8.290 nan 0.000 0.543 198 I N 0.583 121.157 120.570 0.007 0.000 2.163 198 I HA -0.148 4.024 4.170 0.004 0.000 0.243 198 I C 2.700 178.775 176.117 -0.070 0.000 1.085 198 I CA 1.112 62.419 61.300 0.012 0.000 1.347 198 I CB -0.193 37.822 38.000 0.026 0.000 1.044 198 I HN 0.102 nan 8.210 nan 0.000 0.408 199 E N 0.399 120.498 120.200 -0.169 0.000 2.204 199 E HA -0.250 4.103 4.350 0.004 0.000 0.195 199 E C 1.924 178.405 176.600 -0.198 0.000 0.990 199 E CA 1.153 57.438 56.400 -0.192 0.000 0.821 199 E CB -0.104 29.437 29.700 -0.265 0.000 0.750 199 E HN 0.454 nan 8.360 nan 0.000 0.477 200 E N -0.366 119.670 120.200 -0.272 0.000 2.060 200 E HA -0.081 4.271 4.350 0.004 0.000 0.189 200 E C 1.350 177.631 176.600 -0.532 0.000 0.974 200 E CA 0.963 57.089 56.400 -0.456 0.000 0.808 200 E CB -0.159 29.129 29.700 -0.686 0.000 0.768 200 E HN 0.244 nan 8.360 nan 0.000 0.453 201 Y N -0.514 119.770 120.300 -0.025 0.000 2.497 201 Y HA 0.358 4.912 4.550 0.006 0.000 0.265 201 Y C 0.602 176.502 175.900 -0.000 0.000 1.111 201 Y CA 0.150 58.250 58.100 0.000 0.000 1.288 201 Y CB 0.602 39.074 38.460 0.019 0.000 1.082 201 Y HN -0.061 nan 8.280 nan 0.000 0.536 202 I N 1.314 121.934 120.570 0.084 0.000 2.779 202 I HA 0.177 4.349 4.170 0.004 0.000 0.294 202 I C -0.434 175.668 176.117 -0.025 0.000 1.241 202 I CA -0.441 60.880 61.300 0.037 0.000 1.069 202 I CB 0.063 38.078 38.000 0.026 0.000 1.772 202 I HN -0.110 nan 8.210 nan 0.000 0.582 203 K N 1.925 122.309 120.400 -0.027 0.000 2.258 203 K HA 0.286 4.608 4.320 0.004 0.000 0.264 203 K C 0.311 176.883 176.600 -0.047 0.000 1.007 203 K CA -0.273 55.984 56.287 -0.049 0.000 0.941 203 K CB 0.875 33.349 32.500 -0.042 0.000 0.966 203 K HN 0.217 nan 8.250 nan 0.000 0.480 204 T N 4.139 118.656 114.554 -0.062 0.000 2.916 204 T HA 0.121 4.474 4.350 0.004 0.000 0.303 204 T C -2.020 172.661 174.700 -0.031 0.000 1.025 204 T CA -1.065 60.998 62.100 -0.062 0.000 1.142 204 T CB 0.333 69.152 68.868 -0.082 0.000 0.947 204 T HN 0.371 nan 8.240 nan 0.000 0.544 205 P HA 0.219 nan 4.420 nan 0.000 0.276 205 P C -0.891 176.426 177.300 0.027 0.000 1.252 205 P CA -0.761 62.347 63.100 0.014 0.000 0.802 205 P CB 0.364 32.066 31.700 0.003 0.000 1.035 206 Y N 1.502 121.784 120.300 -0.029 0.000 2.411 206 Y HA 0.354 4.906 4.550 0.003 0.000 0.333 206 Y C 0.114 176.000 175.900 -0.024 0.000 1.186 206 Y CA -0.075 58.010 58.100 -0.026 0.000 1.381 206 Y CB 0.616 39.064 38.460 -0.021 0.000 1.273 206 Y HN 0.177 nan 8.280 nan 0.000 0.546 207 R N 4.007 123.998 120.500 -0.849 0.000 2.480 207 R HA 0.207 4.550 4.340 0.004 0.000 0.306 207 R C -1.566 174.250 176.300 -0.807 0.000 0.958 207 R CA -0.836 54.925 56.100 -0.565 0.000 0.861 207 R CB 0.834 30.936 30.300 -0.330 0.000 1.171 207 R HN 0.663 nan 8.270 nan 0.000 0.445 208 D N 4.157 124.360 120.400 -0.328 0.000 2.468 208 D HA 0.064 4.706 4.640 0.004 0.000 0.218 208 D C 0.494 176.735 176.300 -0.098 0.000 1.155 208 D CA -0.087 53.853 54.000 -0.100 0.000 0.924 208 D CB 0.519 41.391 40.800 0.121 0.000 1.029 208 D HN 0.538 nan 8.370 nan 0.000 0.515 209 L N 2.327 123.471 121.223 -0.132 0.000 2.633 209 L HA -0.074 4.269 4.340 0.004 0.000 0.235 209 L C 1.953 178.785 176.870 -0.064 0.000 1.163 209 L CA 0.477 55.258 54.840 -0.098 0.000 0.859 209 L CB -0.435 41.564 42.059 -0.099 0.000 0.973 209 L HN 0.324 nan 8.230 nan 0.000 0.451 210 S N -2.413 113.267 115.700 -0.033 0.000 2.517 210 S HA 0.045 4.518 4.470 0.004 0.000 0.214 210 S C 0.839 175.423 174.600 -0.028 0.000 0.991 210 S CA -0.477 57.709 58.200 -0.023 0.000 0.906 210 S CB 0.022 63.224 63.200 0.004 0.000 0.789 210 S HN 0.419 nan 8.310 nan 0.000 0.513 211 Q N 2.393 122.178 119.800 -0.026 0.000 2.432 211 Q HA 0.132 4.474 4.340 0.004 0.000 0.264 211 Q C -0.024 175.942 176.000 -0.057 0.000 1.035 211 Q CA -0.051 55.741 55.803 -0.018 0.000 0.908 211 Q CB 0.423 29.160 28.738 -0.001 0.000 1.280 211 Q HN 0.572 nan 8.270 nan 0.000 0.455 212 K N 1.297 121.673 120.400 -0.040 0.000 2.448 212 K HA 0.192 4.514 4.320 0.004 0.000 0.278 212 K C -2.572 173.936 176.600 -0.154 0.000 1.009 212 K CA -1.453 54.785 56.287 -0.081 0.000 0.995 212 K CB 0.004 32.489 32.500 -0.026 0.000 0.917 212 K HN 0.135 nan 8.250 nan 0.000 0.481 213 P HA 0.011 nan 4.420 nan 0.000 0.267 213 P C -1.169 175.948 177.300 -0.306 0.000 1.209 213 P CA -0.277 62.452 63.100 -0.619 0.000 0.763 213 P CB 0.885 31.760 31.700 -1.375 0.000 0.816 214 V N 5.100 124.981 119.914 -0.055 0.000 2.668 214 V HA 0.504 4.626 4.120 0.004 0.000 0.304 214 V C -0.372 175.767 176.094 0.076 0.000 1.071 214 V CA -0.454 61.840 62.300 -0.010 0.000 0.894 214 V CB 1.981 33.556 31.823 -0.412 0.000 1.008 214 V HN 0.543 nan 8.190 nan 0.000 0.425 215 M N 5.870 125.468 119.600 -0.003 0.000 2.326 215 M HA 0.632 5.114 4.480 0.004 0.000 0.306 215 M C -1.895 174.238 176.300 -0.278 0.000 1.054 215 M CA -0.587 54.593 55.300 -0.199 0.000 0.922 215 M CB 1.788 34.100 32.600 -0.480 0.000 1.632 215 M HN 0.536 nan 8.290 nan 0.000 0.436 216 L N 5.065 126.123 121.223 -0.276 0.000 2.305 216 L HA 0.453 4.796 4.340 0.004 0.000 0.281 216 L C -0.536 176.220 176.870 -0.191 0.000 1.085 216 L CA -0.998 53.695 54.840 -0.244 0.000 0.813 216 L CB 1.334 43.266 42.059 -0.211 0.000 1.157 216 L HN 0.456 nan 8.230 nan 0.000 0.436 217 V N 4.894 124.709 119.914 -0.165 0.000 2.432 217 V HA 0.110 4.233 4.120 0.004 0.000 0.271 217 V C 1.058 177.074 176.094 -0.131 0.000 1.046 217 V CA -0.076 62.134 62.300 -0.149 0.000 0.945 217 V CB 1.226 32.967 31.823 -0.136 0.000 0.992 217 V HN 0.749 nan 8.190 nan 0.000 0.471 218 I N 1.228 121.720 120.570 -0.129 0.000 3.939 218 I HA 0.472 4.645 4.170 0.004 0.000 0.313 218 I C 0.657 176.689 176.117 -0.141 0.000 1.274 218 I CA 0.249 61.479 61.300 -0.117 0.000 1.301 218 I CB 0.310 38.248 38.000 -0.102 0.000 1.105 218 I HN 0.380 nan 8.210 nan 0.000 0.427 219 R N 1.668 122.070 120.500 -0.163 0.000 2.707 219 R HA 0.594 4.937 4.340 0.004 0.000 0.272 219 R C -1.211 174.894 176.300 -0.325 0.000 1.011 219 R CA -0.326 55.589 56.100 -0.308 0.000 0.893 219 R CB 2.024 32.158 30.300 -0.277 0.000 1.233 219 R HN 0.311 nan 8.270 nan 0.000 0.464 220 S N 0.821 116.175 115.700 -0.576 0.000 2.566 220 S HA 0.797 5.269 4.470 0.004 0.000 0.273 220 S C -1.174 173.137 174.600 -0.481 0.000 1.157 220 S CA -0.759 57.248 58.200 -0.321 0.000 0.938 220 S CB 0.975 64.074 63.200 -0.169 0.000 1.087 220 S HN 0.308 nan 8.310 nan 0.000 0.474 221 F N 0.885 120.808 119.950 -0.045 0.000 2.620 221 F HA 0.712 5.242 4.527 0.004 0.000 0.320 221 F C -0.274 175.508 175.800 -0.030 0.000 1.069 221 F CA -1.073 56.907 58.000 -0.034 0.000 0.953 221 F CB 1.168 40.147 39.000 -0.034 0.000 1.322 221 F HN 0.624 nan 8.300 nan 0.000 0.479 222 D N 0.656 121.172 120.400 0.193 0.000 2.453 222 D HA 0.310 4.952 4.640 0.004 0.000 0.238 222 D C 0.234 176.585 176.300 0.086 0.000 1.088 222 D CA -0.395 53.663 54.000 0.097 0.000 0.854 222 D CB 1.736 42.571 40.800 0.059 0.000 1.076 222 D HN 0.413 nan 8.370 nan 0.000 0.533 223 V N 1.524 121.464 119.914 0.044 0.000 3.646 223 V HA 0.294 4.416 4.120 0.004 0.000 0.277 223 V C 0.269 176.359 176.094 -0.007 0.000 1.274 223 V CA -0.378 61.922 62.300 -0.000 0.000 1.164 223 V CB -0.714 31.078 31.823 -0.053 0.000 0.926 223 V HN 0.364 nan 8.190 nan 0.000 0.442 224 N N 2.657 121.360 118.700 0.005 0.000 2.442 224 N HA 0.230 4.973 4.740 0.004 0.000 0.265 224 N C -0.292 175.221 175.510 0.006 0.000 1.138 224 N CA 0.108 53.158 53.050 0.000 0.000 0.956 224 N CB 1.154 39.644 38.487 0.006 0.000 1.067 224 N HN 0.547 nan 8.380 nan 0.000 0.474 225 K N 2.536 122.935 120.400 -0.001 0.000 2.295 225 K HA 0.247 4.569 4.320 0.004 0.000 0.270 225 K C -2.228 174.376 176.600 0.007 0.000 1.011 225 K CA -1.133 55.155 56.287 0.003 0.000 0.953 225 K CB 0.122 32.620 32.500 -0.003 0.000 0.956 225 K HN 0.272 nan 8.250 nan 0.000 0.477 226 P HA -0.001 nan 4.420 nan 0.000 0.265 226 P C 0.418 177.726 177.300 0.012 0.000 1.193 226 P CA 0.709 63.817 63.100 0.014 0.000 0.765 226 P CB 0.683 32.391 31.700 0.013 0.000 0.823 227 G N 1.264 110.074 108.800 0.017 0.000 2.176 227 G HA2 -0.194 3.768 3.960 0.004 0.000 0.232 227 G HA3 -0.194 3.768 3.960 0.004 0.000 0.232 227 G C 0.228 175.138 174.900 0.016 0.000 0.986 227 G CA -0.195 44.916 45.100 0.017 0.000 0.643 227 G HN 0.578 nan 8.290 nan 0.000 0.522 228 T N 3.148 117.710 114.554 0.015 0.000 2.834 228 T HA 0.422 4.774 4.350 0.004 0.000 0.298 228 T C 0.540 175.252 174.700 0.019 0.000 0.966 228 T CA -0.105 61.998 62.100 0.005 0.000 1.141 228 T CB 1.203 70.070 68.868 -0.002 0.000 0.905 228 T HN 0.292 nan 8.240 nan 0.000 0.535 229 Q N 2.380 122.177 119.800 -0.004 0.000 2.349 229 Q HA 0.037 4.379 4.340 0.004 0.000 0.287 229 Q C 1.340 177.325 176.000 -0.024 0.000 1.044 229 Q CA -0.119 55.682 55.803 -0.003 0.000 0.918 229 Q CB 0.145 28.831 28.738 -0.086 0.000 1.242 229 Q HN 0.842 nan 8.270 nan 0.000 0.405 230 F N 2.105 122.052 119.950 -0.005 0.000 2.120 230 F HA -0.259 4.271 4.527 0.004 0.000 0.300 230 F C 1.202 176.998 175.800 -0.007 0.000 1.095 230 F CA 1.631 59.629 58.000 -0.005 0.000 1.249 230 F CB -0.329 38.670 39.000 -0.001 0.000 0.995 230 F HN 0.419 nan 8.300 nan 0.000 0.480 231 N N 0.717 118.779 118.700 -1.065 0.000 2.364 231 N HA -0.142 4.600 4.740 0.004 0.000 0.183 231 N C 1.224 176.563 175.510 -0.286 0.000 1.022 231 N CA 1.401 54.045 53.050 -0.677 0.000 0.883 231 N CB -0.298 37.747 38.487 -0.736 0.000 0.965 231 N HN 0.648 nan 8.380 nan 0.000 0.438 232 E N -0.097 119.971 120.200 -0.220 0.000 2.474 232 E HA 0.049 4.401 4.350 0.004 0.000 0.195 232 E C -0.047 176.505 176.600 -0.081 0.000 1.039 232 E CA -0.404 55.919 56.400 -0.128 0.000 0.881 232 E CB 0.348 29.984 29.700 -0.107 0.000 0.970 232 E HN 0.095 nan 8.360 nan 0.000 0.486 233 L N 2.272 123.462 121.223 -0.054 0.000 2.525 233 L HA -0.041 4.301 4.340 0.004 0.000 0.278 233 L C -0.076 176.767 176.870 -0.046 0.000 1.218 233 L CA 0.981 55.809 54.840 -0.020 0.000 0.878 233 L CB 0.315 42.392 42.059 0.030 0.000 1.127 233 L HN -0.170 nan 8.230 nan 0.000 0.492 234 K N 3.406 123.779 120.400 -0.046 0.000 2.123 234 K HA 0.537 4.859 4.320 0.004 0.000 0.259 234 K C 0.090 176.654 176.600 -0.059 0.000 0.960 234 K CA -0.593 55.650 56.287 -0.072 0.000 0.872 234 K CB 1.212 33.671 32.500 -0.067 0.000 1.079 234 K HN 0.795 nan 8.250 nan 0.000 0.440 235 G N 0.443 109.185 108.800 -0.096 0.000 2.594 235 G HA2 0.261 4.224 3.960 0.004 0.000 0.243 235 G HA3 0.261 4.224 3.960 0.004 0.000 0.243 235 G C 0.130 175.019 174.900 -0.018 0.000 1.229 235 G CA -0.510 44.557 45.100 -0.055 0.000 0.843 235 G HN 0.606 nan 8.290 nan 0.000 0.578 236 G N -1.408 107.400 108.800 0.013 0.000 2.559 236 G HA2 0.395 4.357 3.960 0.004 0.000 0.235 236 G HA3 0.395 4.357 3.960 0.004 0.000 0.235 236 G C -0.241 174.678 174.900 0.032 0.000 1.266 236 G CA -0.209 44.909 45.100 0.030 0.000 0.847 236 G HN 0.658 nan 8.290 nan 0.000 0.583 237 V N 3.082 123.038 119.914 0.071 0.000 2.483 237 V HA 0.387 4.509 4.120 0.004 0.000 0.295 237 V C -0.093 176.082 176.094 0.134 0.000 1.035 237 V CA -0.799 61.548 62.300 0.079 0.000 0.896 237 V CB 1.545 33.404 31.823 0.060 0.000 0.986 237 V HN 0.482 nan 8.190 nan 0.000 0.447 238 I N 3.344 123.944 120.570 0.049 0.000 2.474 238 I HA 0.638 4.811 4.170 0.004 0.000 0.294 238 I C 0.558 176.677 176.117 0.004 0.000 1.005 238 I CA -0.202 61.103 61.300 0.009 0.000 1.113 238 I CB 1.661 39.615 38.000 -0.077 0.000 1.289 238 I HN 0.733 nan 8.210 nan 0.000 0.436 239 G N 3.068 111.884 108.800 0.027 0.000 2.544 239 G HA2 0.743 4.705 3.960 0.004 0.000 0.313 239 G HA3 0.743 4.705 3.960 0.004 0.000 0.313 239 G C -0.417 174.422 174.900 -0.101 0.000 1.316 239 G CA -0.509 44.592 45.100 0.002 0.000 0.944 239 G HN 0.931 nan 8.290 nan 0.000 0.489 240 G N 0.060 108.762 108.800 -0.164 0.000 2.554 240 G HA2 0.669 4.631 3.960 0.004 0.000 0.306 240 G HA3 0.669 4.631 3.960 0.004 0.000 0.306 240 G C -0.805 173.982 174.900 -0.188 0.000 1.320 240 G CA -0.073 44.920 45.100 -0.177 0.000 0.800 240 G HN 1.329 nan 8.290 nan 0.000 0.481 241 S N -0.423 115.179 115.700 -0.164 0.000 2.498 241 S HA 0.636 5.109 4.470 0.004 0.000 0.317 241 S C -0.282 174.249 174.600 -0.116 0.000 1.090 241 S CA -0.615 57.512 58.200 -0.122 0.000 1.089 241 S CB 1.368 64.511 63.200 -0.095 0.000 0.997 241 S HN 0.601 nan 8.310 nan 0.000 0.470 242 I N 4.148 124.680 120.570 -0.063 0.000 2.436 242 I HA 0.053 4.226 4.170 0.004 0.000 0.289 242 I C 0.765 176.880 176.117 -0.004 0.000 1.083 242 I CA -0.462 60.841 61.300 0.005 0.000 1.372 242 I CB 0.392 38.463 38.000 0.119 0.000 1.408 242 I HN 0.683 nan 8.210 nan 0.000 0.516 243 I N 4.964 125.505 120.570 -0.048 0.000 2.584 243 I HA -0.058 4.114 4.170 0.004 0.000 0.255 243 I C 0.928 177.030 176.117 -0.024 0.000 1.145 243 I CA 1.235 62.497 61.300 -0.063 0.000 1.462 243 I CB -0.776 37.127 38.000 -0.163 0.000 1.102 243 I HN 0.717 nan 8.210 nan 0.000 0.433 244 Q N -0.655 119.133 119.800 -0.020 0.000 2.647 244 Q HA 0.510 4.853 4.340 0.004 0.000 0.283 244 Q C -0.265 175.697 176.000 -0.063 0.000 0.943 244 Q CA -0.388 55.399 55.803 -0.027 0.000 0.813 244 Q CB 1.887 30.622 28.738 -0.006 0.000 1.477 244 Q HN 0.187 nan 8.270 nan 0.000 0.393 245 G N 0.136 108.882 108.800 -0.089 0.000 2.698 245 G HA2 0.051 4.013 3.960 0.004 0.000 0.225 245 G HA3 0.051 4.013 3.960 0.004 0.000 0.225 245 G C -1.755 173.055 174.900 -0.151 0.000 1.345 245 G CA -0.330 44.675 45.100 -0.159 0.000 0.871 245 G HN 1.144 nan 8.290 nan 0.000 0.540 246 L N -0.311 120.779 121.223 -0.222 0.000 2.404 246 L HA 0.833 5.175 4.340 0.004 0.000 0.272 246 L C -0.752 176.006 176.870 -0.185 0.000 0.980 246 L CA -0.918 53.849 54.840 -0.122 0.000 0.836 246 L CB 1.075 43.089 42.059 -0.075 0.000 1.238 246 L HN 0.524 nan 8.230 nan 0.000 0.408 247 F N 4.025 123.972 119.950 -0.006 0.000 2.379 247 F HA 0.622 5.151 4.527 0.003 0.000 0.332 247 F C 0.440 176.253 175.800 0.022 0.000 1.096 247 F CA -0.173 57.828 58.000 0.001 0.000 1.105 247 F CB 1.405 40.398 39.000 -0.011 0.000 1.189 247 F HN 0.333 nan 8.300 nan 0.000 0.515 248 K N 1.039 121.567 120.400 0.214 0.000 2.482 248 K HA 0.550 4.873 4.320 0.004 0.000 0.257 248 K C -1.459 175.224 176.600 0.138 0.000 0.969 248 K CA -1.133 55.241 56.287 0.146 0.000 0.842 248 K CB 2.611 35.165 32.500 0.090 0.000 1.359 248 K HN 0.210 nan 8.250 nan 0.000 0.441 249 V N 2.721 122.706 119.914 0.118 0.000 2.655 249 V HA -0.037 4.085 4.120 0.004 0.000 0.300 249 V C 0.423 176.573 176.094 0.093 0.000 1.044 249 V CA 0.962 63.326 62.300 0.106 0.000 1.095 249 V CB 0.450 32.331 31.823 0.096 0.000 0.952 249 V HN 0.919 nan 8.190 nan 0.000 0.485 250 D N 1.314 121.772 120.400 0.097 0.000 2.704 250 D HA -0.152 4.490 4.640 0.004 0.000 0.186 250 D C 0.637 176.968 176.300 0.051 0.000 0.957 250 D CA 0.960 55.001 54.000 0.070 0.000 1.011 250 D CB -0.601 40.233 40.800 0.056 0.000 1.064 250 D HN 0.785 nan 8.370 nan 0.000 0.453 251 Q N 0.599 120.444 119.800 0.075 0.000 2.392 251 Q HA 0.240 4.583 4.340 0.004 0.000 0.262 251 Q C 0.144 176.186 176.000 0.069 0.000 1.003 251 Q CA 0.468 56.314 55.803 0.072 0.000 0.888 251 Q CB 0.779 29.579 28.738 0.105 0.000 1.260 251 Q HN 0.165 nan 8.270 nan 0.000 0.435 252 E N 2.708 122.943 120.200 0.060 0.000 2.200 252 E HA 0.329 4.682 4.350 0.004 0.000 0.283 252 E C -0.429 176.242 176.600 0.118 0.000 1.015 252 E CA -0.172 56.273 56.400 0.074 0.000 0.819 252 E CB 0.711 30.449 29.700 0.064 0.000 1.081 252 E HN 0.407 nan 8.360 nan 0.000 0.397 253 I N -0.538 120.109 120.570 0.129 0.000 3.239 253 I HA 0.611 4.783 4.170 0.004 0.000 0.314 253 I C -1.018 175.128 176.117 0.049 0.000 1.126 253 I CA -1.295 60.076 61.300 0.118 0.000 0.973 253 I CB 2.090 40.171 38.000 0.134 0.000 1.252 253 I HN 0.311 nan 8.210 nan 0.000 0.463 254 K N 1.244 121.610 120.400 -0.057 0.000 2.508 254 K HA 0.741 5.063 4.320 0.004 0.000 0.260 254 K C -1.806 174.684 176.600 -0.182 0.000 0.949 254 K CA -0.932 55.195 56.287 -0.266 0.000 0.834 254 K CB 2.486 34.586 32.500 -0.668 0.000 1.365 254 K HN 0.427 nan 8.250 nan 0.000 0.437 255 V N 3.211 123.007 119.914 -0.196 0.000 2.439 255 V HA 0.397 4.519 4.120 0.004 0.000 0.282 255 V C -0.391 175.623 176.094 -0.133 0.000 1.039 255 V CA -0.667 61.556 62.300 -0.130 0.000 0.913 255 V CB 0.794 32.560 31.823 -0.096 0.000 0.983 255 V HN 0.583 nan 8.190 nan 0.000 0.460 256 L N 5.928 127.093 121.223 -0.098 0.000 2.381 256 L HA 0.450 4.792 4.340 0.004 0.000 0.268 256 L C -1.832 174.989 176.870 -0.081 0.000 0.997 256 L CA -1.690 53.101 54.840 -0.081 0.000 0.818 256 L CB 2.619 44.644 42.059 -0.057 0.000 1.310 256 L HN 0.356 nan 8.230 nan 0.000 0.416 257 P HA -0.040 nan 4.420 nan 0.000 0.220 257 P C 0.656 177.958 177.300 0.003 0.000 1.148 257 P CA 1.104 64.141 63.100 -0.105 0.000 0.803 257 P CB 0.320 31.840 31.700 -0.301 0.000 0.782 258 G N -1.137 107.678 108.800 0.024 0.000 2.443 258 G HA2 -0.158 3.804 3.960 0.004 0.000 0.209 258 G HA3 -0.158 3.804 3.960 0.004 0.000 0.209 258 G C -1.430 173.537 174.900 0.112 0.000 1.176 258 G CA -0.432 44.691 45.100 0.038 0.000 1.074 258 G HN 0.359 nan 8.290 nan 0.000 0.577 259 L N 1.493 122.748 121.223 0.055 0.000 2.290 259 L HA 0.735 5.077 4.340 0.004 0.000 0.284 259 L C 1.020 177.802 176.870 -0.147 0.000 1.078 259 L CA -0.328 54.508 54.840 -0.006 0.000 0.815 259 L CB 1.026 43.077 42.059 -0.012 0.000 1.162 259 L HN 0.749 nan 8.230 nan 0.000 0.435 260 R N 4.175 124.495 120.500 -0.300 0.000 2.401 260 R HA 0.477 4.819 4.340 0.004 0.000 0.299 260 R C -1.499 174.596 176.300 -0.341 0.000 1.064 260 R CA -0.281 55.390 56.100 -0.715 0.000 1.000 260 R CB 0.475 30.421 30.300 -0.590 0.000 0.973 260 R HN 0.608 nan 8.270 nan 0.000 0.438 261 V N 4.792 124.525 119.914 -0.302 0.000 2.540 261 V HA 0.276 4.399 4.120 0.004 0.000 0.302 261 V C -0.638 175.402 176.094 -0.090 0.000 1.035 261 V CA -0.740 61.480 62.300 -0.133 0.000 0.873 261 V CB 1.898 33.679 31.823 -0.070 0.000 0.992 261 V HN 0.834 nan 8.190 nan 0.000 0.428 262 E N 4.152 124.319 120.200 -0.056 0.000 2.155 262 E HA 0.457 4.809 4.350 0.004 0.000 0.264 262 E C -1.027 175.564 176.600 -0.015 0.000 0.886 262 E CA -0.866 55.516 56.400 -0.030 0.000 0.752 262 E CB 1.550 31.235 29.700 -0.026 0.000 1.133 262 E HN 0.311 nan 8.360 nan 0.000 0.414 263 K N 3.726 124.122 120.400 -0.007 0.000 2.432 263 K HA 0.225 4.547 4.320 0.004 0.000 0.226 263 K C 0.061 176.659 176.600 -0.003 0.000 1.057 263 K CA -0.240 56.045 56.287 -0.003 0.000 1.034 263 K CB 0.504 33.005 32.500 0.002 0.000 1.561 263 K HN 0.655 nan 8.250 nan 0.000 0.492 264 Q N -0.459 119.338 119.800 -0.005 0.000 1.339 264 Q HA -0.262 4.081 4.340 0.004 0.000 0.320 264 Q C 1.295 177.291 176.000 -0.007 0.000 0.961 264 Q CA 1.500 57.300 55.803 -0.005 0.000 0.777 264 Q CB -1.469 27.266 28.738 -0.005 0.000 3.941 264 Q HN 0.664 nan 8.270 nan 0.000 0.536 265 G N 0.435 109.230 108.800 -0.009 0.000 2.471 265 G HA2 -0.121 3.841 3.960 0.004 0.000 0.219 265 G HA3 -0.121 3.841 3.960 0.004 0.000 0.219 265 G C 0.273 175.163 174.900 -0.017 0.000 1.125 265 G CA 0.511 45.602 45.100 -0.014 0.000 0.775 265 G HN 0.006 nan 8.290 nan 0.000 0.548 266 K N 0.645 121.039 120.400 -0.012 0.000 2.227 266 K HA 0.438 4.760 4.320 0.004 0.000 0.280 266 K C -1.032 175.573 176.600 0.010 0.000 1.041 266 K CA -0.370 55.912 56.287 -0.008 0.000 0.905 266 K CB 1.858 34.357 32.500 -0.001 0.000 1.068 266 K HN -0.042 nan 8.250 nan 0.000 0.470 267 V N 2.881 122.811 119.914 0.027 0.000 2.459 267 V HA 0.564 4.687 4.120 0.004 0.000 0.295 267 V C -0.576 175.625 176.094 0.179 0.000 1.029 267 V CA -0.094 62.246 62.300 0.068 0.000 0.874 267 V CB 1.586 33.469 31.823 0.101 0.000 0.985 267 V HN 0.998 nan 8.190 nan 0.000 0.438 268 S N 5.376 121.148 115.700 0.119 0.000 2.688 268 S HA 0.727 5.199 4.470 0.004 0.000 0.275 268 S C -1.646 172.945 174.600 -0.016 0.000 1.175 268 S CA -0.732 57.619 58.200 0.252 0.000 0.818 268 S CB 1.649 64.970 63.200 0.201 0.000 1.157 268 S HN 0.548 nan 8.310 nan 0.000 0.482 269 Y N 0.347 120.703 120.300 0.094 0.000 2.376 269 Y HA 0.576 5.128 4.550 0.005 0.000 0.340 269 Y C 0.107 176.014 175.900 0.010 0.000 0.965 269 Y CA -0.549 57.555 58.100 0.006 0.000 1.078 269 Y CB 1.891 40.295 38.460 -0.093 0.000 1.193 269 Y HN 0.702 nan 8.280 nan 0.000 0.452 270 E N 5.071 125.327 120.200 0.093 0.000 2.171 270 E HA 0.372 4.724 4.350 0.004 0.000 0.271 270 E C -2.645 173.974 176.600 0.032 0.000 0.916 270 E CA -2.420 54.024 56.400 0.074 0.000 0.774 270 E CB 1.669 31.408 29.700 0.066 0.000 1.128 270 E HN 0.291 nan 8.360 nan 0.000 0.403 271 P HA 0.001 nan 4.420 nan 0.000 0.265 271 P C -0.712 176.435 177.300 -0.256 0.000 1.193 271 P CA 0.466 63.440 63.100 -0.210 0.000 0.765 271 P CB 0.402 31.876 31.700 -0.378 0.000 0.823 272 I N 3.979 124.398 120.570 -0.252 0.000 2.307 272 I HA 0.258 4.431 4.170 0.004 0.000 0.289 272 I C 0.112 176.092 176.117 -0.229 0.000 1.021 272 I CA -0.547 60.675 61.300 -0.131 0.000 1.224 272 I CB 0.071 38.042 38.000 -0.048 0.000 1.376 272 I HN 0.178 nan 8.210 nan 0.000 0.470 273 F N 4.632 124.594 119.950 0.020 0.000 2.412 273 F HA 0.470 5.000 4.527 0.004 0.000 0.348 273 F C 0.878 176.687 175.800 0.014 0.000 1.102 273 F CA 0.240 58.249 58.000 0.015 0.000 1.196 273 F CB 1.402 40.406 39.000 0.007 0.000 1.144 273 F HN 0.420 nan 8.300 nan 0.000 0.541 274 T N 2.065 116.720 114.554 0.168 0.000 2.630 274 T HA 0.429 4.782 4.350 0.004 0.000 0.300 274 T C -1.783 172.956 174.700 0.066 0.000 1.261 274 T CA -0.822 61.344 62.100 0.110 0.000 1.060 274 T CB 1.561 70.492 68.868 0.105 0.000 1.670 274 T HN 0.608 nan 8.240 nan 0.000 0.473 275 K N 0.909 121.342 120.400 0.056 0.000 2.508 275 K HA 0.626 4.949 4.320 0.004 0.000 0.260 275 K C -1.323 175.378 176.600 0.167 0.000 0.949 275 K CA -0.755 55.544 56.287 0.021 0.000 0.834 275 K CB 1.624 33.959 32.500 -0.276 0.000 1.365 275 K HN 0.558 nan 8.250 nan 0.000 0.437 276 I N 3.377 124.030 120.570 0.139 0.000 2.337 276 I HA 0.013 4.186 4.170 0.004 0.000 0.291 276 I C 1.190 177.420 176.117 0.189 0.000 1.046 276 I CA 0.008 61.393 61.300 0.142 0.000 1.324 276 I CB 1.469 39.533 38.000 0.106 0.000 1.409 276 I HN 0.745 nan 8.210 nan 0.000 0.494 277 S N 3.200 119.015 115.700 0.192 0.000 2.503 277 S HA 0.136 4.608 4.470 0.004 0.000 0.215 277 S C 0.507 175.145 174.600 0.063 0.000 1.003 277 S CA 0.145 58.438 58.200 0.154 0.000 0.910 277 S CB 0.122 63.326 63.200 0.007 0.000 0.790 277 S HN 0.704 nan 8.310 nan 0.000 0.514 278 S N -0.104 115.622 115.700 0.042 0.000 2.565 278 S HA 0.660 5.133 4.470 0.004 0.000 0.274 278 S C -1.511 173.096 174.600 0.012 0.000 1.144 278 S CA -1.073 57.141 58.200 0.024 0.000 0.849 278 S CB 0.598 63.793 63.200 -0.008 0.000 1.103 278 S HN 0.290 nan 8.310 nan 0.000 0.455 279 I N 1.599 122.193 120.570 0.041 0.000 2.499 279 I HA 0.633 4.806 4.170 0.004 0.000 0.288 279 I C -0.321 175.846 176.117 0.083 0.000 1.048 279 I CA -0.525 60.793 61.300 0.030 0.000 1.062 279 I CB 2.212 40.278 38.000 0.109 0.000 1.238 279 I HN 0.814 nan 8.210 nan 0.000 0.426 280 R N 5.693 126.158 120.500 -0.059 0.000 2.604 280 R HA 0.560 4.902 4.340 0.004 0.000 0.281 280 R C -2.135 174.073 176.300 -0.154 0.000 1.020 280 R CA -0.484 55.635 56.100 0.031 0.000 0.899 280 R CB 1.644 31.941 30.300 -0.006 0.000 1.205 280 R HN 0.390 nan 8.270 nan 0.000 0.450 281 F N 4.263 124.381 119.950 0.280 0.000 2.403 281 F HA 0.460 4.990 4.527 0.004 0.000 0.355 281 F C 1.183 177.108 175.800 0.208 0.000 1.119 281 F CA 0.738 58.863 58.000 0.210 0.000 1.007 281 F CB 1.960 41.065 39.000 0.175 0.000 1.194 281 F HN 0.946 nan 8.300 nan 0.000 0.443 282 G N 3.763 112.725 108.800 0.271 0.000 2.565 282 G HA2 -0.401 3.562 3.960 0.004 0.000 0.295 282 G HA3 -0.401 3.562 3.960 0.004 0.000 0.295 282 G C 0.276 175.253 174.900 0.129 0.000 1.165 282 G CA 0.640 45.863 45.100 0.204 0.000 0.977 282 G HN 0.801 nan 8.290 nan 0.000 0.546 283 D N 0.607 121.078 120.400 0.119 0.000 2.559 283 D HA 0.550 5.192 4.640 0.004 0.000 0.234 283 D C 0.309 176.639 176.300 0.051 0.000 1.226 283 D CA 0.152 54.189 54.000 0.061 0.000 0.830 283 D CB 0.932 41.757 40.800 0.041 0.000 1.028 283 D HN 0.396 nan 8.370 nan 0.000 0.492 284 E N 0.515 120.781 120.200 0.109 0.000 2.210 284 E HA 0.376 4.729 4.350 0.004 0.000 0.266 284 E C -0.927 175.662 176.600 -0.018 0.000 0.883 284 E CA -0.644 55.765 56.400 0.016 0.000 0.761 284 E CB 1.359 31.125 29.700 0.110 0.000 1.156 284 E HN 0.161 nan 8.360 nan 0.000 0.412 285 E N 2.591 122.616 120.200 -0.291 0.000 2.202 285 E HA 0.540 4.892 4.350 0.004 0.000 0.272 285 E C -0.727 175.547 176.600 -0.544 0.000 0.951 285 E CA -0.629 55.648 56.400 -0.205 0.000 0.813 285 E CB 1.318 30.956 29.700 -0.103 0.000 1.151 285 E HN 0.293 nan 8.360 nan 0.000 0.398 286 F N -0.054 119.952 119.950 0.093 0.000 2.650 286 F HA 0.343 4.872 4.527 0.004 0.000 0.320 286 F C 0.992 176.839 175.800 0.078 0.000 1.091 286 F CA -0.857 57.203 58.000 0.100 0.000 0.962 286 F CB 1.214 40.315 39.000 0.167 0.000 1.363 286 F HN 0.226 nan 8.300 nan 0.000 0.482 287 K N -0.154 120.412 120.400 0.278 0.000 2.367 287 K HA 0.154 4.477 4.320 0.004 0.000 0.194 287 K C -0.584 176.120 176.600 0.173 0.000 1.027 287 K CA 0.254 56.644 56.287 0.172 0.000 1.075 287 K CB 0.502 33.074 32.500 0.121 0.000 0.845 287 K HN 0.700 nan 8.250 nan 0.000 0.529 288 E N -0.546 119.784 120.200 0.217 0.000 2.401 288 E HA 0.624 4.976 4.350 0.004 0.000 0.280 288 E C -1.779 174.928 176.600 0.179 0.000 1.039 288 E CA -1.335 55.167 56.400 0.171 0.000 0.814 288 E CB 1.636 31.404 29.700 0.115 0.000 1.275 288 E HN -0.053 nan 8.360 nan 0.000 0.448 289 A N 1.744 124.674 122.820 0.183 0.000 2.408 289 A HA 0.610 4.933 4.320 0.004 0.000 0.295 289 A C -1.023 176.658 177.584 0.162 0.000 1.040 289 A CA -0.879 51.284 52.037 0.210 0.000 0.707 289 A CB 1.245 20.420 19.000 0.292 0.000 1.235 289 A HN 0.519 nan 8.150 nan 0.000 0.418 290 K N 1.721 122.160 120.400 0.065 0.000 2.267 290 K HA 0.626 4.948 4.320 0.004 0.000 0.236 290 K C -2.767 173.854 176.600 0.035 0.000 1.030 290 K CA -2.029 54.269 56.287 0.018 0.000 0.930 290 K CB 0.498 32.960 32.500 -0.064 0.000 1.182 290 K HN 0.346 nan 8.250 nan 0.000 0.474 291 P HA 0.121 nan 4.420 nan 0.000 0.269 291 P C -0.815 176.466 177.300 -0.031 0.000 1.209 291 P CA 0.362 63.462 63.100 0.001 0.000 0.776 291 P CB 0.587 32.271 31.700 -0.027 0.000 0.876 292 G N 0.597 109.394 108.800 -0.005 0.000 3.101 292 G HA2 0.484 4.447 3.960 0.004 0.000 0.672 292 G HA3 0.484 4.447 3.960 0.004 0.000 0.672 292 G C -0.180 174.743 174.900 0.040 0.000 1.331 292 G CA 0.010 45.091 45.100 -0.031 0.000 0.925 292 G HN 0.855 nan 8.290 nan 0.000 0.596 293 G N -0.528 108.336 108.800 0.108 0.000 2.796 293 G HA2 0.228 4.190 3.960 0.004 0.000 0.226 293 G HA3 0.228 4.190 3.960 0.004 0.000 0.226 293 G C -0.532 174.493 174.900 0.208 0.000 1.381 293 G CA 0.024 45.302 45.100 0.297 0.000 0.867 293 G HN 1.775 nan 8.290 nan 0.000 0.552 294 L N -0.408 120.823 121.223 0.014 0.000 2.307 294 L HA 0.744 5.086 4.340 0.004 0.000 0.284 294 L C 0.589 177.330 176.870 -0.214 0.000 1.023 294 L CA -0.587 54.069 54.840 -0.307 0.000 0.810 294 L CB 1.469 42.982 42.059 -0.910 0.000 1.231 294 L HN 0.871 nan 8.230 nan 0.000 0.423 295 V N 3.314 123.029 119.914 -0.332 0.000 2.769 295 V HA 0.893 5.015 4.120 0.004 0.000 0.312 295 V C -0.427 175.421 176.094 -0.411 0.000 1.058 295 V CA -0.542 61.373 62.300 -0.643 0.000 0.952 295 V CB 1.971 33.372 31.823 -0.703 0.000 1.019 295 V HN 0.856 nan 8.190 nan 0.000 0.445 296 A N 7.062 129.637 122.820 -0.409 0.000 2.273 296 A HA 0.768 5.090 4.320 0.004 0.000 0.315 296 A C -0.856 176.599 177.584 -0.215 0.000 1.256 296 A CA -0.524 51.371 52.037 -0.237 0.000 0.851 296 A CB 0.408 19.291 19.000 -0.196 0.000 1.172 296 A HN 0.602 nan 8.150 nan 0.000 0.508 297 I N 2.952 123.423 120.570 -0.165 0.000 2.362 297 I HA 0.380 4.553 4.170 0.004 0.000 0.289 297 I C 0.854 176.926 176.117 -0.074 0.000 0.994 297 I CA -0.158 61.062 61.300 -0.134 0.000 1.158 297 I CB 1.068 38.961 38.000 -0.178 0.000 1.315 297 I HN 0.699 nan 8.210 nan 0.000 0.451 298 G N 4.337 113.107 108.800 -0.051 0.000 2.395 298 G HA2 0.616 4.578 3.960 0.004 0.000 0.283 298 G HA3 0.616 4.578 3.960 0.004 0.000 0.283 298 G C -0.016 174.888 174.900 0.006 0.000 1.178 298 G CA -0.052 45.028 45.100 -0.033 0.000 0.837 298 G HN 0.690 nan 8.290 nan 0.000 0.518 299 T N -1.574 112.992 114.554 0.020 0.000 2.716 299 T HA 0.382 4.734 4.350 0.004 0.000 0.286 299 T C 0.237 174.998 174.700 0.102 0.000 1.052 299 T CA -0.703 61.464 62.100 0.112 0.000 1.024 299 T CB 1.115 70.040 68.868 0.094 0.000 1.349 299 T HN 0.358 nan 8.240 nan 0.000 0.525 300 Y N -0.205 120.107 120.300 0.019 0.000 2.466 300 Y HA 0.418 4.970 4.550 0.004 0.000 0.272 300 Y C 0.977 176.894 175.900 0.028 0.000 1.169 300 Y CA -0.676 57.439 58.100 0.026 0.000 1.285 300 Y CB 0.096 38.577 38.460 0.034 0.000 1.078 300 Y HN 0.271 nan 8.280 nan 0.000 0.523 301 L N 1.256 122.571 121.223 0.154 0.000 2.543 301 L HA -0.115 4.227 4.340 0.004 0.000 0.285 301 L C 0.497 177.407 176.870 0.066 0.000 1.236 301 L CA 0.039 54.937 54.840 0.096 0.000 0.871 301 L CB 0.206 42.301 42.059 0.062 0.000 1.121 301 L HN 0.144 nan 8.230 nan 0.000 0.501 302 D N 4.566 125.002 120.400 0.061 0.000 2.472 302 D HA 0.010 4.652 4.640 0.004 0.000 0.248 302 D C -1.631 174.689 176.300 0.034 0.000 1.174 302 D CA -1.575 52.453 54.000 0.046 0.000 0.883 302 D CB 1.274 42.099 40.800 0.043 0.000 1.149 302 D HN 0.192 nan 8.370 nan 0.000 0.488 303 P HA -0.111 nan 4.420 nan 0.000 0.218 303 P C 1.236 178.549 177.300 0.022 0.000 1.146 303 P CA 0.840 63.956 63.100 0.027 0.000 0.813 303 P CB 0.230 31.946 31.700 0.027 0.000 0.778 304 S N -0.893 114.820 115.700 0.021 0.000 2.419 304 S HA -0.099 4.374 4.470 0.004 0.000 0.235 304 S C 1.613 176.218 174.600 0.008 0.000 1.019 304 S CA 1.021 59.229 58.200 0.014 0.000 0.982 304 S CB -0.858 62.351 63.200 0.015 0.000 0.789 304 S HN 0.196 nan 8.310 nan 0.000 0.490 305 L N 0.767 121.995 121.223 0.009 0.000 2.375 305 L HA 0.029 4.371 4.340 0.004 0.000 0.215 305 L C 2.524 179.387 176.870 -0.010 0.000 1.108 305 L CA 1.250 56.091 54.840 0.001 0.000 0.830 305 L CB -0.561 41.503 42.059 0.007 0.000 0.959 305 L HN 0.411 nan 8.230 nan 0.000 0.457 306 T N -3.213 111.337 114.554 -0.005 0.000 3.014 306 T HA 0.028 4.381 4.350 0.004 0.000 0.250 306 T C 0.899 175.578 174.700 -0.034 0.000 1.060 306 T CA -0.486 61.602 62.100 -0.020 0.000 1.040 306 T CB -0.100 68.773 68.868 0.009 0.000 0.971 306 T HN 0.214 nan 8.240 nan 0.000 0.497 307 K N 2.028 122.422 120.400 -0.010 0.000 2.561 307 K HA 0.276 4.599 4.320 0.004 0.000 0.280 307 K C 0.679 177.248 176.600 -0.052 0.000 0.975 307 K CA 0.391 56.673 56.287 -0.009 0.000 1.024 307 K CB -0.251 32.253 32.500 0.007 0.000 0.883 307 K HN 0.501 nan 8.250 nan 0.000 0.496 308 A N 3.276 126.057 122.820 -0.066 0.000 2.687 308 A HA -0.187 4.135 4.320 0.004 0.000 0.299 308 A C -0.015 177.478 177.584 -0.151 0.000 1.497 308 A CA 1.047 53.026 52.037 -0.096 0.000 0.751 308 A CB -2.006 16.965 19.000 -0.048 0.000 1.048 308 A HN 1.013 nan 8.150 nan 0.000 0.464 309 D N -2.042 118.204 120.400 -0.257 0.000 2.751 309 D HA -0.251 4.392 4.640 0.004 0.000 0.233 309 D C 0.619 176.824 176.300 -0.157 0.000 1.149 309 D CA 1.469 55.312 54.000 -0.262 0.000 0.682 309 D CB -1.419 39.229 40.800 -0.253 0.000 1.068 309 D HN 0.983 nan 8.370 nan 0.000 0.429 310 N N -0.076 118.553 118.700 -0.118 0.000 2.453 310 N HA -0.066 4.677 4.740 0.004 0.000 0.183 310 N C 1.590 177.058 175.510 -0.071 0.000 1.041 310 N CA 0.737 53.742 53.050 -0.076 0.000 0.900 310 N CB 0.047 38.504 38.487 -0.050 0.000 0.961 310 N HN 0.412 nan 8.380 nan 0.000 0.443 311 L N 0.063 121.231 121.223 -0.091 0.000 2.640 311 L HA 0.218 4.560 4.340 0.004 0.000 0.230 311 L C 0.444 177.255 176.870 -0.099 0.000 1.123 311 L CA -0.405 54.385 54.840 -0.082 0.000 0.900 311 L CB -0.066 41.946 42.059 -0.079 0.000 1.146 311 L HN 0.274 nan 8.230 nan 0.000 0.484 312 L N 1.808 122.960 121.223 -0.117 0.000 2.615 312 L HA -0.023 4.319 4.340 0.004 0.000 0.284 312 L C 1.115 177.926 176.870 -0.098 0.000 1.237 312 L CA 2.029 56.798 54.840 -0.118 0.000 0.905 312 L CB 0.036 42.021 42.059 -0.123 0.000 1.149 312 L HN 0.519 nan 8.230 nan 0.000 0.499 313 G N 3.122 111.865 108.800 -0.095 0.000 2.194 313 G HA2 -0.237 3.725 3.960 0.004 0.000 0.236 313 G HA3 -0.237 3.725 3.960 0.004 0.000 0.236 313 G C 0.419 175.270 174.900 -0.083 0.000 0.987 313 G CA 0.297 45.347 45.100 -0.083 0.000 0.635 313 G HN 0.765 nan 8.290 nan 0.000 0.520 314 S N 0.051 115.696 115.700 -0.091 0.000 2.686 314 S HA 0.825 5.297 4.470 0.004 0.000 0.270 314 S C 0.388 174.926 174.600 -0.103 0.000 1.194 314 S CA 0.166 58.312 58.200 -0.090 0.000 0.990 314 S CB 1.325 64.472 63.200 -0.089 0.000 1.029 314 S HN 1.226 nan 8.310 nan 0.000 0.560 315 I N -1.774 118.735 120.570 -0.101 0.000 3.042 315 I HA 0.718 4.890 4.170 0.004 0.000 0.310 315 I C -1.518 174.530 176.117 -0.115 0.000 1.117 315 I CA -1.109 60.106 61.300 -0.141 0.000 1.003 315 I CB 1.609 39.517 38.000 -0.153 0.000 1.228 315 I HN 0.474 nan 8.210 nan 0.000 0.443 316 I N 2.081 122.581 120.570 -0.117 0.000 2.608 316 I HA 0.625 4.798 4.170 0.004 0.000 0.295 316 I C -0.301 175.878 176.117 0.103 0.000 1.049 316 I CA -0.322 60.946 61.300 -0.054 0.000 1.063 316 I CB 2.399 40.316 38.000 -0.139 0.000 1.248 316 I HN 0.801 nan 8.210 nan 0.000 0.424 317 T N 4.911 119.544 114.554 0.131 0.000 2.762 317 T HA 0.529 4.881 4.350 0.004 0.000 0.301 317 T C -1.093 173.681 174.700 0.124 0.000 1.299 317 T CA -0.606 61.591 62.100 0.162 0.000 1.005 317 T CB 1.040 69.942 68.868 0.057 0.000 1.377 317 T HN 0.316 nan 8.240 nan 0.000 0.504 318 L N 2.380 123.632 121.223 0.048 0.000 2.485 318 L HA 0.279 4.621 4.340 0.004 0.000 0.275 318 L C 2.131 179.050 176.870 0.081 0.000 1.207 318 L CA -0.025 54.845 54.840 0.051 0.000 0.855 318 L CB 0.320 42.374 42.059 -0.007 0.000 1.114 318 L HN 0.964 nan 8.230 nan 0.000 0.485 319 A N 1.714 124.615 122.820 0.135 0.000 2.093 319 A HA -0.222 4.100 4.320 0.004 0.000 0.222 319 A C 1.820 179.554 177.584 0.250 0.000 1.162 319 A CA 1.962 54.158 52.037 0.264 0.000 0.655 319 A CB -0.381 18.848 19.000 0.381 0.000 0.805 319 A HN 0.932 nan 8.150 nan 0.000 0.461 320 D N -0.796 119.685 120.400 0.135 0.000 2.360 320 D HA 0.283 4.926 4.640 0.004 0.000 0.210 320 D C 0.768 177.113 176.300 0.076 0.000 1.047 320 D CA 0.598 54.659 54.000 0.102 0.000 0.854 320 D CB -0.023 40.813 40.800 0.061 0.000 0.936 320 D HN 0.383 nan 8.370 nan 0.000 0.514 321 A N 1.040 123.898 122.820 0.063 0.000 2.531 321 A HA 0.053 4.375 4.320 0.004 0.000 0.236 321 A C 0.119 177.739 177.584 0.060 0.000 1.062 321 A CA 0.290 52.357 52.037 0.050 0.000 0.760 321 A CB 0.223 19.248 19.000 0.042 0.000 0.995 321 A HN 0.156 nan 8.150 nan 0.000 0.501 322 E N 1.128 121.361 120.200 0.054 0.000 2.046 322 E HA 0.449 4.802 4.350 0.004 0.000 0.279 322 E C -1.227 175.406 176.600 0.056 0.000 0.989 322 E CA -0.153 56.279 56.400 0.053 0.000 0.798 322 E CB 1.155 30.881 29.700 0.044 0.000 1.086 322 E HN 0.372 nan 8.360 nan 0.000 0.399 323 V N 5.796 125.743 119.914 0.056 0.000 2.483 323 V HA 0.310 4.433 4.120 0.004 0.000 0.297 323 V C -2.232 173.885 176.094 0.038 0.000 1.027 323 V CA -2.064 60.272 62.300 0.061 0.000 0.855 323 V CB 1.681 33.556 31.823 0.086 0.000 0.995 323 V HN 0.614 nan 8.190 nan 0.000 0.424 324 P HA 0.252 nan 4.420 nan 0.000 0.271 324 P C -0.876 176.417 177.300 -0.011 0.000 1.220 324 P CA -0.037 63.066 63.100 0.006 0.000 0.768 324 P CB 0.729 32.423 31.700 -0.010 0.000 0.848 325 V N 5.333 125.235 119.914 -0.020 0.000 2.325 325 V HA 0.316 4.438 4.120 0.004 0.000 0.280 325 V C -0.125 175.917 176.094 -0.085 0.000 1.016 325 V CA -0.348 61.905 62.300 -0.077 0.000 0.818 325 V CB 0.711 32.485 31.823 -0.081 0.000 1.019 325 V HN 0.368 nan 8.190 nan 0.000 0.434 326 L N 2.820 123.978 121.223 -0.109 0.000 2.346 326 L HA 0.492 4.834 4.340 0.004 0.000 0.274 326 L C 0.260 177.075 176.870 -0.092 0.000 1.007 326 L CA -0.477 54.339 54.840 -0.040 0.000 0.818 326 L CB 2.187 44.249 42.059 0.005 0.000 1.284 326 L HN 0.550 nan 8.230 nan 0.000 0.424 327 W N -0.174 121.104 121.300 -0.037 0.000 2.523 327 W HA 0.079 4.741 4.660 0.004 0.000 0.278 327 W C 0.621 177.117 176.519 -0.039 0.000 1.236 327 W CA 0.110 57.431 57.345 -0.040 0.000 1.306 327 W CB 0.211 29.662 29.460 -0.016 0.000 1.101 327 W HN 0.413 nan 8.180 nan 0.000 0.577 328 N N 0.840 119.658 118.700 0.197 0.000 2.284 328 N HA 0.497 5.239 4.740 0.004 0.000 0.300 328 N C -0.667 174.869 175.510 0.043 0.000 1.047 328 N CA -0.487 52.622 53.050 0.099 0.000 0.821 328 N CB 2.283 40.820 38.487 0.084 0.000 1.337 328 N HN -0.097 nan 8.380 nan 0.000 0.482 329 I N -2.404 118.175 120.570 0.015 0.000 3.074 329 I HA 0.598 4.771 4.170 0.004 0.000 0.310 329 I C -0.670 175.440 176.117 -0.011 0.000 1.153 329 I CA -1.092 60.203 61.300 -0.008 0.000 0.993 329 I CB 2.858 40.839 38.000 -0.030 0.000 1.237 329 I HN 0.188 nan 8.210 nan 0.000 0.443 330 R N 3.514 124.004 120.500 -0.016 0.000 2.445 330 R HA 0.753 5.095 4.340 0.004 0.000 0.308 330 R C -1.748 174.545 176.300 -0.012 0.000 0.961 330 R CA -0.637 55.457 56.100 -0.010 0.000 0.862 330 R CB 1.568 31.863 30.300 -0.007 0.000 1.144 330 R HN 0.783 nan 8.270 nan 0.000 0.447 331 I N 4.316 124.887 120.570 0.001 0.000 2.439 331 I HA 0.237 4.410 4.170 0.004 0.000 0.283 331 I C -0.269 175.887 176.117 0.064 0.000 1.023 331 I CA -0.709 60.598 61.300 0.012 0.000 1.100 331 I CB 1.904 39.903 38.000 -0.002 0.000 1.238 331 I HN 0.425 nan 8.210 nan 0.000 0.445 332 K N 7.512 127.920 120.400 0.014 0.000 2.378 332 K HA 0.230 4.553 4.320 0.004 0.000 0.288 332 K C -1.102 175.457 176.600 -0.068 0.000 1.057 332 K CA -0.079 56.191 56.287 -0.027 0.000 0.971 332 K CB 0.475 32.928 32.500 -0.079 0.000 0.975 332 K HN 0.569 nan 8.250 nan 0.000 0.475 333 Y N 1.456 121.613 120.300 -0.239 0.000 2.659 333 Y HA 0.609 5.162 4.550 0.005 0.000 0.333 333 Y C -0.876 174.757 175.900 -0.444 0.000 1.064 333 Y CA -1.291 56.593 58.100 -0.359 0.000 1.141 333 Y CB 1.455 39.776 38.460 -0.232 0.000 1.316 333 Y HN 0.369 nan 8.280 nan 0.000 0.509 334 N N 1.131 119.511 118.700 -0.533 0.000 2.371 334 N HA 0.395 5.137 4.740 0.004 0.000 0.280 334 N C -1.858 173.541 175.510 -0.185 0.000 1.084 334 N CA -0.564 52.175 53.050 -0.518 0.000 0.892 334 N CB 2.729 40.751 38.487 -0.774 0.000 1.653 334 N HN 0.663 nan 8.380 nan 0.000 0.480 335 L N 1.944 123.165 121.223 -0.004 0.000 2.343 335 L HA 0.545 4.887 4.340 0.004 0.000 0.275 335 L C 0.430 177.380 176.870 0.133 0.000 1.056 335 L CA -0.778 54.126 54.840 0.107 0.000 0.804 335 L CB 1.162 43.296 42.059 0.126 0.000 1.203 335 L HN 0.256 nan 8.230 nan 0.000 0.440 336 L N 1.302 122.631 121.223 0.177 0.000 2.468 336 L HA 0.199 4.542 4.340 0.004 0.000 0.254 336 L C 1.289 178.241 176.870 0.136 0.000 1.171 336 L CA -0.375 54.580 54.840 0.191 0.000 0.809 336 L CB 0.600 42.783 42.059 0.206 0.000 1.155 336 L HN 0.661 nan 8.230 nan 0.000 0.473 337 E N 0.185 120.462 120.200 0.128 0.000 2.358 337 E HA 0.037 4.390 4.350 0.004 0.000 0.195 337 E C 0.152 176.805 176.600 0.089 0.000 1.010 337 E CA 0.636 57.095 56.400 0.099 0.000 0.856 337 E CB 0.378 30.135 29.700 0.094 0.000 0.795 337 E HN 0.408 nan 8.360 nan 0.000 0.504 338 R N -0.059 120.502 120.500 0.101 0.000 2.817 338 R HA 0.423 4.765 4.340 0.004 0.000 0.268 338 R C -1.241 175.118 176.300 0.099 0.000 1.027 338 R CA -0.763 55.391 56.100 0.090 0.000 0.928 338 R CB 2.276 32.628 30.300 0.087 0.000 1.228 338 R HN -0.159 nan 8.270 nan 0.000 0.469 339 V N 2.643 122.608 119.914 0.086 0.000 2.364 339 V HA 0.150 4.273 4.120 0.004 0.000 0.272 339 V C 0.774 176.930 176.094 0.104 0.000 1.036 339 V CA -0.501 61.852 62.300 0.088 0.000 0.880 339 V CB 1.227 33.090 31.823 0.067 0.000 0.991 339 V HN 0.487 nan 8.190 nan 0.000 0.460 349 D N 6.184 126.605 120.400 0.034 0.000 2.382 349 D HA 0.325 4.968 4.640 0.004 0.000 0.240 349 D C -2.110 174.212 176.300 0.038 0.000 1.146 349 D CA -0.441 53.577 54.000 0.030 0.000 0.897 349 D CB 1.369 42.179 40.800 0.017 0.000 1.197 349 D HN 0.396 nan 8.370 nan 0.000 0.432 350 P HA 0.118 nan 4.420 nan 0.000 0.271 350 P C -0.100 177.218 177.300 0.029 0.000 1.244 350 P CA -0.327 62.806 63.100 0.055 0.000 0.793 350 P CB 0.714 32.446 31.700 0.053 0.000 0.984 351 I N 1.577 122.157 120.570 0.017 0.000 2.342 351 I HA 0.258 4.431 4.170 0.004 0.000 0.291 351 I C 0.128 176.223 176.117 -0.036 0.000 1.010 351 I CA -0.705 60.563 61.300 -0.054 0.000 1.308 351 I CB 0.280 38.154 38.000 -0.210 0.000 1.400 351 I HN 0.292 nan 8.210 nan 0.000 0.488 352 R N 6.580 127.063 120.500 -0.028 0.000 2.778 352 R HA 0.707 5.049 4.340 0.004 0.000 0.277 352 R C -0.570 175.717 176.300 -0.021 0.000 0.977 352 R CA -0.760 55.330 56.100 -0.016 0.000 0.950 352 R CB 1.090 31.388 30.300 -0.004 0.000 1.165 352 R HN 0.595 nan 8.270 nan 0.000 0.474 353 A N 1.902 124.713 122.820 -0.014 0.000 2.475 353 A HA 0.121 4.443 4.320 0.004 0.000 0.239 353 A C 0.283 177.864 177.584 -0.005 0.000 1.087 353 A CA 0.113 52.142 52.037 -0.012 0.000 0.779 353 A CB 0.019 19.016 19.000 -0.006 0.000 1.036 353 A HN 0.841 nan 8.150 nan 0.000 0.506 354 K N -1.299 119.100 120.400 -0.001 0.000 3.472 354 K HA -0.158 4.164 4.320 0.004 0.000 0.315 354 K C 0.009 176.617 176.600 0.013 0.000 1.320 354 K CA 1.728 58.018 56.287 0.006 0.000 0.962 354 K CB -1.735 30.768 32.500 0.005 0.000 1.251 354 K HN 0.911 nan 8.250 nan 0.000 0.443 355 E N 0.572 120.778 120.200 0.011 0.000 2.277 355 E HA 0.236 4.589 4.350 0.004 0.000 0.274 355 E C -0.616 176.014 176.600 0.050 0.000 1.022 355 E CA -0.167 56.248 56.400 0.025 0.000 0.853 355 E CB 0.930 30.637 29.700 0.012 0.000 1.086 355 E HN -0.011 nan 8.360 nan 0.000 0.397 356 T N 4.013 118.627 114.554 0.100 0.000 2.770 356 T HA 0.398 4.750 4.350 0.004 0.000 0.297 356 T C -0.371 174.493 174.700 0.272 0.000 0.997 356 T CA -0.420 61.773 62.100 0.155 0.000 0.949 356 T CB 0.085 69.071 68.868 0.196 0.000 0.941 356 T HN 0.255 nan 8.240 nan 0.000 0.457 357 L N 2.749 124.067 121.223 0.158 0.000 2.319 357 L HA 0.664 5.007 4.340 0.004 0.000 0.267 357 L C -0.033 176.797 176.870 -0.066 0.000 1.011 357 L CA -1.130 53.816 54.840 0.177 0.000 0.818 357 L CB 2.002 44.109 42.059 0.080 0.000 1.316 357 L HN 0.465 nan 8.230 nan 0.000 0.432 358 M N 2.592 122.092 119.600 -0.167 0.000 2.113 358 M HA 0.471 4.953 4.480 0.004 0.000 0.352 358 M C -1.608 174.602 176.300 -0.151 0.000 1.170 358 M CA -0.437 54.646 55.300 -0.361 0.000 1.053 358 M CB 0.743 32.962 32.600 -0.635 0.000 1.601 358 M HN 0.406 nan 8.290 nan 0.000 0.459 359 L N 4.201 125.340 121.223 -0.140 0.000 2.305 359 L HA 0.450 4.792 4.340 0.004 0.000 0.284 359 L C -0.424 176.402 176.870 -0.074 0.000 1.013 359 L CA -0.240 54.553 54.840 -0.079 0.000 0.819 359 L CB 1.962 43.980 42.059 -0.068 0.000 1.227 359 L HN 0.595 nan 8.230 nan 0.000 0.417 360 S N 2.625 118.301 115.700 -0.039 0.000 2.423 360 S HA 0.489 4.961 4.470 0.004 0.000 0.317 360 S C -0.214 174.386 174.600 0.001 0.000 1.065 360 S CA -0.522 57.661 58.200 -0.028 0.000 1.111 360 S CB 1.092 64.281 63.200 -0.018 0.000 0.968 360 S HN 0.266 nan 8.310 nan 0.000 0.474 361 V N 4.036 123.950 119.914 -0.001 0.000 2.313 361 V HA 0.683 4.806 4.120 0.004 0.000 0.278 361 V C 1.022 177.172 176.094 0.094 0.000 1.017 361 V CA 0.326 62.646 62.300 0.033 0.000 0.823 361 V CB 0.134 31.956 31.823 -0.000 0.000 1.010 361 V HN 1.138 nan 8.190 nan 0.000 0.443 362 G N 5.404 114.292 108.800 0.146 0.000 2.536 362 G HA2 -0.305 3.658 3.960 0.004 0.000 0.280 362 G HA3 -0.305 3.658 3.960 0.004 0.000 0.280 362 G C 0.954 175.882 174.900 0.047 0.000 1.152 362 G CA 0.609 45.804 45.100 0.160 0.000 0.970 362 G HN 1.387 nan 8.290 nan 0.000 0.549 363 S N -0.109 115.594 115.700 0.004 0.000 2.556 363 S HA 0.511 4.984 4.470 0.004 0.000 0.216 363 S C 1.035 175.608 174.600 -0.045 0.000 0.970 363 S CA 1.031 59.211 58.200 -0.033 0.000 0.912 363 S CB 0.047 63.209 63.200 -0.063 0.000 0.790 363 S HN 2.050 nan 8.310 nan 0.000 0.504 364 S N 1.999 117.678 115.700 -0.035 0.000 2.616 364 S HA 0.627 5.099 4.470 0.004 0.000 0.277 364 S C -0.153 174.405 174.600 -0.069 0.000 1.234 364 S CA -0.312 57.851 58.200 -0.061 0.000 1.028 364 S CB 1.142 64.302 63.200 -0.068 0.000 0.988 364 S HN 0.494 nan 8.310 nan 0.000 0.522 365 T N -0.474 114.023 114.554 -0.095 0.000 2.881 365 T HA 0.673 5.025 4.350 0.004 0.000 0.291 365 T C -0.739 173.874 174.700 -0.146 0.000 0.990 365 T CA -0.595 61.434 62.100 -0.119 0.000 0.976 365 T CB 1.248 70.040 68.868 -0.128 0.000 0.970 365 T HN 0.627 nan 8.240 nan 0.000 0.438 366 T N 3.839 118.299 114.554 -0.158 0.000 2.912 366 T HA 0.547 4.899 4.350 0.004 0.000 0.299 366 T C -0.056 174.533 174.700 -0.185 0.000 1.052 366 T CA -0.794 61.209 62.100 -0.161 0.000 0.996 366 T CB 1.242 70.026 68.868 -0.140 0.000 1.070 366 T HN 0.610 nan 8.240 nan 0.000 0.465 367 L N 1.695 122.807 121.223 -0.184 0.000 2.439 367 L HA 0.814 5.156 4.340 0.004 0.000 0.261 367 L C 0.855 177.674 176.870 -0.085 0.000 1.153 367 L CA -0.380 54.347 54.840 -0.189 0.000 0.808 367 L CB 0.892 42.849 42.059 -0.169 0.000 1.126 367 L HN 0.880 nan 8.230 nan 0.000 0.460 368 G N 1.394 110.163 108.800 -0.050 0.000 2.616 368 G HA2 0.400 4.363 3.960 0.004 0.000 0.294 368 G HA3 0.400 4.363 3.960 0.004 0.000 0.294 368 G C -2.050 172.857 174.900 0.011 0.000 1.489 368 G CA -0.542 44.553 45.100 -0.008 0.000 0.836 368 G HN 0.515 nan 8.290 nan 0.000 0.527 369 I N 1.124 121.707 120.570 0.021 0.000 2.437 369 I HA 0.618 4.791 4.170 0.004 0.000 0.298 369 I C -0.158 175.962 176.117 0.005 0.000 0.984 369 I CA -1.070 60.243 61.300 0.021 0.000 1.214 369 I CB 1.768 39.784 38.000 0.027 0.000 1.365 369 I HN 0.265 nan 8.210 nan 0.000 0.469 370 V N 6.852 126.763 119.914 -0.005 0.000 2.455 370 V HA 0.075 4.197 4.120 0.004 0.000 0.273 370 V C 1.208 177.294 176.094 -0.013 0.000 1.045 370 V CA 0.399 62.685 62.300 -0.023 0.000 0.976 370 V CB 0.732 32.528 31.823 -0.045 0.000 0.993 370 V HN 0.981 nan 8.190 nan 0.000 0.475 371 T N 1.466 116.013 114.554 -0.011 0.000 2.781 371 T HA 0.035 4.387 4.350 0.004 0.000 0.252 371 T C 0.892 175.588 174.700 -0.006 0.000 1.039 371 T CA 0.785 62.882 62.100 -0.005 0.000 1.147 371 T CB 0.143 69.010 68.868 -0.002 0.000 0.865 371 T HN 0.746 nan 8.240 nan 0.000 0.423 372 S N -0.378 115.318 115.700 -0.008 0.000 2.638 372 S HA 0.703 5.175 4.470 0.004 0.000 0.302 372 S C -1.166 173.432 174.600 -0.004 0.000 1.096 372 S CA -0.784 57.414 58.200 -0.003 0.000 0.953 372 S CB 2.337 65.539 63.200 0.003 0.000 1.107 372 S HN 0.380 nan 8.310 nan 0.000 0.503 373 V N 2.720 122.640 119.914 0.009 0.000 2.722 373 V HA 0.295 4.418 4.120 0.004 0.000 0.260 373 V C 0.430 176.552 176.094 0.047 0.000 0.941 373 V CA -0.608 61.709 62.300 0.027 0.000 0.888 373 V CB 0.494 32.324 31.823 0.010 0.000 1.059 373 V HN 1.105 nan 8.190 nan 0.000 0.486 374 K N 2.683 123.116 120.400 0.055 0.000 2.102 374 K HA 0.320 4.642 4.320 0.004 0.000 0.206 374 K C 0.684 177.310 176.600 0.043 0.000 1.031 374 K CA 0.150 56.461 56.287 0.039 0.000 0.962 374 K CB 0.753 33.267 32.500 0.023 0.000 0.811 374 K HN 0.370 nan 8.250 nan 0.000 0.453 375 K N 0.827 121.255 120.400 0.047 0.000 2.579 375 K HA -0.025 4.297 4.320 0.004 0.000 0.283 375 K C -1.358 175.203 176.600 -0.066 0.000 1.069 375 K CA 0.260 56.547 56.287 -0.000 0.000 0.977 375 K CB 1.029 33.517 32.500 -0.020 0.000 1.334 375 K HN 0.415 nan 8.250 nan 0.000 0.462 376 D N 2.720 122.990 120.400 -0.216 0.000 3.039 376 D HA -0.242 4.401 4.640 0.004 0.000 0.222 376 D C -0.890 175.244 176.300 -0.275 0.000 1.179 376 D CA 2.067 55.759 54.000 -0.513 0.000 0.880 376 D CB -0.316 40.288 40.800 -0.326 0.000 1.115 376 D HN 0.773 nan 8.370 nan 0.000 0.416 377 E N -0.275 119.980 120.200 0.092 0.000 2.372 377 E HA 0.649 5.001 4.350 0.004 0.000 0.279 377 E C -0.416 176.335 176.600 0.252 0.000 0.946 377 E CA -0.793 55.724 56.400 0.194 0.000 0.769 377 E CB 1.880 31.612 29.700 0.054 0.000 1.230 377 E HN 0.355 nan 8.360 nan 0.000 0.442 378 I N -1.221 119.429 120.570 0.133 0.000 3.279 378 I HA 0.636 4.809 4.170 0.004 0.000 0.315 378 I C -1.187 174.926 176.117 -0.006 0.000 1.225 378 I CA -0.915 60.392 61.300 0.012 0.000 0.947 378 I CB 2.334 40.247 38.000 -0.146 0.000 1.293 378 I HN 0.267 nan 8.210 nan 0.000 0.468 379 E N 1.785 121.972 120.200 -0.022 0.000 2.288 379 E HA 0.712 5.064 4.350 0.004 0.000 0.268 379 E C -1.431 175.156 176.600 -0.022 0.000 0.885 379 E CA -0.790 55.602 56.400 -0.014 0.000 0.767 379 E CB 3.219 32.916 29.700 -0.004 0.000 1.220 379 E HN 0.490 nan 8.360 nan 0.000 0.427 380 V N 1.614 121.521 119.914 -0.013 0.000 2.686 380 V HA 0.209 4.331 4.120 0.004 0.000 0.306 380 V C -0.443 175.661 176.094 0.016 0.000 1.065 380 V CA -0.767 61.528 62.300 -0.009 0.000 0.894 380 V CB 2.187 33.995 31.823 -0.025 0.000 1.004 380 V HN 0.550 nan 8.190 nan 0.000 0.424 381 E N 4.247 124.463 120.200 0.025 0.000 2.044 381 E HA 0.448 4.801 4.350 0.004 0.000 0.282 381 E C -0.953 175.689 176.600 0.070 0.000 1.031 381 E CA -0.309 56.124 56.400 0.055 0.000 0.824 381 E CB 1.048 30.772 29.700 0.040 0.000 1.076 381 E HN 0.478 nan 8.360 nan 0.000 0.395 382 L N 3.344 124.630 121.223 0.105 0.000 2.395 382 L HA 0.284 4.626 4.340 0.004 0.000 0.269 382 L C 1.730 178.703 176.870 0.171 0.000 1.133 382 L CA -0.302 54.587 54.840 0.082 0.000 0.812 382 L CB 0.785 42.854 42.059 0.017 0.000 1.125 382 L HN 0.474 nan 8.230 nan 0.000 0.452 383 R N 0.915 121.475 120.500 0.099 0.000 2.153 383 R HA 0.065 4.407 4.340 0.004 0.000 0.218 383 R C 0.635 177.044 176.300 0.181 0.000 1.072 383 R CA 0.755 56.947 56.100 0.153 0.000 0.990 383 R CB 0.126 30.469 30.300 0.072 0.000 0.889 383 R HN 0.490 nan 8.270 nan 0.000 0.452 384 R N 1.141 121.617 120.500 -0.039 0.000 2.628 384 R HA 0.306 4.649 4.340 0.004 0.000 0.288 384 R C -2.745 173.222 176.300 -0.556 0.000 0.980 384 R CA -2.151 53.742 56.100 -0.344 0.000 0.891 384 R CB 2.115 32.237 30.300 -0.296 0.000 1.188 384 R HN -0.151 nan 8.270 nan 0.000 0.450 385 P HA 0.115 nan 4.420 nan 0.000 0.274 385 P C -0.797 176.167 177.300 -0.561 0.000 1.246 385 P CA -0.263 62.309 63.100 -0.879 0.000 0.795 385 P CB 1.211 32.095 31.700 -1.359 0.000 1.006 386 V N -2.964 116.738 119.914 -0.355 0.000 2.962 386 V HA 0.837 4.960 4.120 0.004 0.000 0.313 386 V C -0.448 175.559 176.094 -0.145 0.000 1.099 386 V CA -1.530 60.637 62.300 -0.222 0.000 0.971 386 V CB 1.376 33.111 31.823 -0.146 0.000 1.028 386 V HN 0.683 nan 8.190 nan 0.000 0.430 387 A N 2.613 125.397 122.820 -0.061 0.000 2.289 387 A HA 0.729 5.051 4.320 0.004 0.000 0.298 387 A C 0.041 177.668 177.584 0.072 0.000 1.208 387 A CA -0.131 51.918 52.037 0.020 0.000 0.845 387 A CB 0.761 19.805 19.000 0.074 0.000 1.125 387 A HN 2.087 nan 8.150 nan 0.000 0.517 388 V N 1.237 121.138 119.914 -0.021 0.000 2.257 388 V HA 0.310 4.432 4.120 0.004 0.000 0.269 388 V C 0.214 176.223 176.094 -0.142 0.000 1.040 388 V CA -0.698 61.483 62.300 -0.198 0.000 0.813 388 V CB -0.478 31.218 31.823 -0.210 0.000 1.065 388 V HN 1.077 nan 8.190 nan 0.000 0.457 389 W N 2.893 124.179 121.300 -0.022 0.000 2.961 389 W HA 0.565 5.227 4.660 0.004 0.000 0.240 389 W C 0.458 176.972 176.519 -0.009 0.000 1.305 389 W CA 0.234 57.571 57.345 -0.014 0.000 1.465 389 W CB -0.290 29.165 29.460 -0.008 0.000 1.135 389 W HN 0.712 nan 8.180 nan 0.000 0.688 390 S N -0.102 115.289 115.700 -0.515 0.000 2.597 390 S HA 0.217 4.689 4.470 0.004 0.000 0.274 390 S C -1.235 173.162 174.600 -0.339 0.000 1.132 390 S CA -1.041 56.953 58.200 -0.344 0.000 0.835 390 S CB 0.304 63.321 63.200 -0.305 0.000 1.092 390 S HN 0.155 nan 8.310 nan 0.000 0.457 391 N N 2.062 120.651 118.700 -0.186 0.000 2.503 391 N HA 0.362 5.105 4.740 0.004 0.000 0.267 391 N C -0.241 175.178 175.510 -0.152 0.000 1.214 391 N CA 0.785 53.745 53.050 -0.150 0.000 0.959 391 N CB -0.201 38.235 38.487 -0.085 0.000 1.142 391 N HN 0.759 nan 8.380 nan 0.000 0.455 392 N N 0.168 118.791 118.700 -0.128 0.000 2.696 392 N HA -0.189 4.553 4.740 0.004 0.000 0.256 392 N C -0.787 174.655 175.510 -0.114 0.000 1.031 392 N CA 0.411 53.406 53.050 -0.091 0.000 0.730 392 N CB -1.161 37.300 38.487 -0.044 0.000 0.894 392 N HN 0.532 nan 8.380 nan 0.000 0.544 393 I N -2.309 118.144 120.570 -0.195 0.000 2.566 393 I HA 0.494 4.666 4.170 0.004 0.000 0.303 393 I C 0.637 176.710 176.117 -0.073 0.000 0.983 393 I CA -0.935 60.236 61.300 -0.214 0.000 1.235 393 I CB 1.273 38.948 38.000 -0.541 0.000 1.386 393 I HN -0.018 nan 8.210 nan 0.000 0.494 394 R N 1.963 122.468 120.500 0.008 0.000 2.539 394 R HA 0.465 4.807 4.340 0.004 0.000 0.275 394 R C -0.442 175.903 176.300 0.076 0.000 1.077 394 R CA 0.100 56.250 56.100 0.084 0.000 1.097 394 R CB 1.081 31.435 30.300 0.090 0.000 1.018 394 R HN 0.864 nan 8.270 nan 0.000 0.483 395 T N 2.152 116.778 114.554 0.119 0.000 2.933 395 T HA 0.460 4.812 4.350 0.004 0.000 0.305 395 T C -1.243 173.541 174.700 0.140 0.000 1.092 395 T CA -0.647 61.505 62.100 0.088 0.000 1.008 395 T CB 1.089 69.980 68.868 0.039 0.000 1.102 395 T HN 0.213 nan 8.240 nan 0.000 0.469 396 V N 5.743 125.718 119.914 0.102 0.000 2.539 396 V HA 0.581 4.704 4.120 0.004 0.000 0.292 396 V C 0.001 176.146 176.094 0.086 0.000 1.045 396 V CA -0.715 61.660 62.300 0.125 0.000 0.945 396 V CB 1.458 33.331 31.823 0.083 0.000 0.993 396 V HN 0.760 nan 8.190 nan 0.000 0.464 397 I N 3.939 124.573 120.570 0.106 0.000 2.389 397 I HA 0.539 4.711 4.170 0.004 0.000 0.288 397 I C -0.055 176.119 176.117 0.095 0.000 0.999 397 I CA -0.050 61.290 61.300 0.067 0.000 1.129 397 I CB 1.892 39.913 38.000 0.036 0.000 1.288 397 I HN 0.756 nan 8.210 nan 0.000 0.444 398 S N 6.398 122.163 115.700 0.109 0.000 2.570 398 S HA 0.766 5.238 4.470 0.004 0.000 0.286 398 S C -0.737 174.063 174.600 0.334 0.000 1.099 398 S CA -0.978 57.336 58.200 0.190 0.000 0.913 398 S CB 2.659 65.976 63.200 0.196 0.000 1.085 398 S HN 0.761 nan 8.310 nan 0.000 0.480 399 R N 1.142 121.834 120.500 0.319 0.000 2.750 399 R HA 0.433 4.776 4.340 0.004 0.000 0.281 399 R C -1.069 175.218 176.300 -0.022 0.000 0.972 399 R CA -0.606 55.656 56.100 0.270 0.000 0.912 399 R CB 1.571 31.927 30.300 0.093 0.000 1.187 399 R HN 0.841 nan 8.270 nan 0.000 0.464 400 Q N 4.272 123.654 119.800 -0.697 0.000 2.307 400 Q HA 0.217 4.559 4.340 0.004 0.000 0.261 400 Q C -0.950 174.753 176.000 -0.495 0.000 1.051 400 Q CA -0.028 55.120 55.803 -1.092 0.000 0.911 400 Q CB 0.490 28.071 28.738 -1.929 0.000 1.227 400 Q HN 0.528 nan 8.270 nan 0.000 0.418 401 I N 3.493 123.876 120.570 -0.313 0.000 2.389 401 I HA 0.354 4.527 4.170 0.004 0.000 0.288 401 I C 0.555 176.581 176.117 -0.151 0.000 0.999 401 I CA -0.640 60.555 61.300 -0.175 0.000 1.129 401 I CB 1.634 39.581 38.000 -0.089 0.000 1.288 401 I HN 0.864 nan 8.210 nan 0.000 0.444 402 A N 4.726 127.468 122.820 -0.130 0.000 2.798 402 A HA -0.131 4.191 4.320 0.004 0.000 0.282 402 A C 1.457 178.977 177.584 -0.107 0.000 1.464 402 A CA 1.177 53.156 52.037 -0.096 0.000 0.844 402 A CB -1.863 17.102 19.000 -0.059 0.000 1.006 402 A HN 1.848 nan 8.150 nan 0.000 0.577 403 G N -2.753 105.944 108.800 -0.171 0.000 2.213 403 G HA2 -0.176 3.787 3.960 0.004 0.000 0.226 403 G HA3 -0.176 3.787 3.960 0.004 0.000 0.226 403 G C 0.039 174.830 174.900 -0.181 0.000 0.992 403 G CA 0.418 45.423 45.100 -0.160 0.000 0.632 403 G HN 1.306 nan 8.290 nan 0.000 0.511 404 R N -0.667 119.722 120.500 -0.186 0.000 2.670 404 R HA 0.491 4.833 4.340 0.004 0.000 0.289 404 R C -0.925 175.271 176.300 -0.173 0.000 0.965 404 R CA -0.857 55.178 56.100 -0.107 0.000 0.899 404 R CB 1.191 31.486 30.300 -0.008 0.000 1.173 404 R HN 0.141 nan 8.270 nan 0.000 0.456 405 W N 2.827 124.132 121.300 0.008 0.000 2.304 405 W HA 0.271 4.932 4.660 0.002 0.000 0.313 405 W C 0.576 177.102 176.519 0.011 0.000 1.323 405 W CA -0.246 57.104 57.345 0.008 0.000 1.223 405 W CB 0.583 30.046 29.460 0.004 0.000 1.237 405 W HN 0.068 nan 8.180 nan 0.000 0.535 406 R N 3.399 124.017 120.500 0.197 0.000 2.686 406 R HA 0.462 4.805 4.340 0.004 0.000 0.286 406 R C -0.370 176.016 176.300 0.144 0.000 0.969 406 R CA -1.378 54.803 56.100 0.134 0.000 0.898 406 R CB 1.555 31.901 30.300 0.075 0.000 1.183 406 R HN 0.514 nan 8.270 nan 0.000 0.456 407 M N 3.589 123.260 119.600 0.117 0.000 2.219 407 M HA 0.192 4.674 4.480 0.004 0.000 0.353 407 M C 1.369 177.740 176.300 0.118 0.000 1.304 407 M CA 0.573 55.943 55.300 0.116 0.000 1.115 407 M CB 0.400 33.057 32.600 0.094 0.000 1.664 407 M HN 0.672 nan 8.290 nan 0.000 0.459 408 I N -1.442 119.203 120.570 0.125 0.000 4.557 408 I HA 0.614 4.786 4.170 0.004 0.000 0.333 408 I C 0.423 176.626 176.117 0.143 0.000 1.332 408 I CA -0.303 61.069 61.300 0.120 0.000 1.240 408 I CB 0.737 38.794 38.000 0.093 0.000 1.312 408 I HN 0.677 nan 8.210 nan 0.000 0.457 409 G N 0.769 109.669 108.800 0.167 0.000 2.488 409 G HA2 0.482 4.444 3.960 0.004 0.000 0.301 409 G HA3 0.482 4.444 3.960 0.004 0.000 0.301 409 G C -2.440 172.626 174.900 0.276 0.000 1.339 409 G CA -0.320 44.900 45.100 0.199 0.000 0.803 409 G HN 0.373 nan 8.290 nan 0.000 0.482 410 W N -0.761 120.595 121.300 0.094 0.000 3.042 410 W HA 0.827 5.483 4.660 -0.005 0.000 0.342 410 W C -0.296 176.276 176.519 0.087 0.000 1.240 410 W CA -0.887 56.498 57.345 0.067 0.000 1.166 410 W CB 1.123 30.609 29.460 0.043 0.000 1.469 410 W HN 1.675 nan 8.180 nan 0.000 0.579 411 G N 0.083 109.002 108.800 0.199 0.000 2.489 411 G HA2 0.567 4.529 3.960 0.004 0.000 0.305 411 G HA3 0.567 4.529 3.960 0.004 0.000 0.305 411 G C -2.566 172.416 174.900 0.136 0.000 1.311 411 G CA -1.188 43.883 45.100 -0.049 0.000 0.813 411 G HN 0.553 nan 8.290 nan 0.000 0.480 412 L N 0.703 121.948 121.223 0.036 0.000 2.356 412 L HA 0.530 4.872 4.340 0.004 0.000 0.277 412 L C -0.159 176.703 176.870 -0.014 0.000 0.996 412 L CA -1.129 53.734 54.840 0.038 0.000 0.822 412 L CB 2.060 44.142 42.059 0.039 0.000 1.256 412 L HN 0.285 nan 8.230 nan 0.000 0.413 413 V N 2.582 122.470 119.914 -0.043 0.000 2.508 413 V HA 0.118 4.240 4.120 0.004 0.000 0.281 413 V C 0.214 176.262 176.094 -0.077 0.000 1.041 413 V CA -0.297 61.963 62.300 -0.067 0.000 1.016 413 V CB 0.974 32.733 31.823 -0.107 0.000 0.984 413 V HN 0.711 nan 8.190 nan 0.000 0.478 414 E N 5.060 125.226 120.200 -0.057 0.000 2.113 414 E HA 0.518 4.871 4.350 0.004 0.000 0.273 414 E C -0.617 175.951 176.600 -0.052 0.000 0.924 414 E CA -0.369 55.999 56.400 -0.053 0.000 0.764 414 E CB 1.813 31.492 29.700 -0.036 0.000 1.104 414 E HN 0.554 nan 8.360 nan 0.000 0.406 415 I N 0.000 120.533 120.570 -0.062 0.000 2.984 415 I HA 0.000 4.172 4.170 0.004 0.000 0.288 415 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 415 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494