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 1jph_1_A DATA FIRST_RESID 10 DATA SEQUENCE GFPELKNDTF LRAAWGEETD YTPVWCMRQA GRYLPEFRET RAAQDFFSTC DATA SEQUENCE RSPEACCELT LQPLRRFPLD AAIIFSDILV VPQALGMEVT MVPGKGPSFP DATA SEQUENCE EPLREEQDLE RLRDPEVVAS ELGYVFQAIT LTRQRLAGRV PLIGFAGAPW DATA SEQUENCE TLMTYMVEGG GSSTMAQAKR WLYQRPQASH QLLRILTDAL VPYLVGQVVA DATA SEQUENCE GAQALQLFES HAGHLGPQLF NKFALPYIRD VAKQVKARLR EAGLAPVPMI DATA SEQUENCE TFAKDGHFAL EELAQAGYEV VGLDWTVAPK KARECVGKTV TLQGNLDPCA DATA SEQUENCE LYASEEEIGQ LVKQMLDDFG PHRYIANLGH GLYPDMDPEH VGAFVDAVHK DATA SEQUENCE HSRLLRQ 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.660 174.900 -0.401 0.000 0.946 10 G CA 0.000 44.933 45.100 -0.279 0.000 0.502 11 F N 0.169 120.123 119.950 0.007 0.000 2.575 11 F HA 0.672 5.198 4.527 -0.000 0.000 0.330 11 F C -1.773 174.034 175.800 0.011 0.000 1.056 11 F CA -2.409 55.597 58.000 0.010 0.000 0.964 11 F CB 1.295 40.301 39.000 0.011 0.000 1.258 11 F HN -0.083 nan 8.300 nan 0.000 0.484 12 P HA 0.025 nan 4.420 nan 0.000 0.267 12 P C -0.904 176.461 177.300 0.108 0.000 1.200 12 P CA -0.297 62.878 63.100 0.124 0.000 0.772 12 P CB 0.471 32.231 31.700 0.101 0.000 0.855 13 E N 1.639 121.884 120.200 0.075 0.000 2.360 13 E HA 0.085 4.435 4.350 -0.000 0.000 0.269 13 E C -0.528 176.104 176.600 0.053 0.000 1.022 13 E CA -0.698 55.739 56.400 0.062 0.000 0.887 13 E CB 0.358 30.086 29.700 0.046 0.000 0.990 13 E HN 0.242 nan 8.360 nan 0.000 0.426 14 L N 5.417 126.671 121.223 0.051 0.000 2.477 14 L HA -0.001 4.338 4.340 -0.000 0.000 0.272 14 L C 0.728 177.624 176.870 0.045 0.000 1.157 14 L CA 0.876 55.743 54.840 0.046 0.000 0.889 14 L CB 0.471 42.561 42.059 0.050 0.000 1.158 14 L HN 0.627 nan 8.230 nan 0.000 0.473 15 K N 2.712 123.137 120.400 0.042 0.000 2.063 15 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 15 K C 0.377 177.008 176.600 0.051 0.000 1.039 15 K CA 0.534 56.846 56.287 0.041 0.000 0.957 15 K CB 0.028 32.549 32.500 0.035 0.000 0.764 15 K HN 0.527 nan 8.250 nan 0.000 0.447 16 N N 2.100 120.836 118.700 0.060 0.000 2.485 16 N HA -0.017 4.723 4.740 -0.000 0.000 0.243 16 N C -1.074 174.490 175.510 0.090 0.000 0.987 16 N CA -0.193 52.907 53.050 0.083 0.000 0.940 16 N CB 0.961 39.505 38.487 0.096 0.000 1.122 16 N HN 0.132 nan 8.380 nan 0.000 0.509 17 D N 1.655 122.107 120.400 0.087 0.000 2.462 17 D HA 0.066 4.706 4.640 -0.000 0.000 0.221 17 D C 0.540 176.892 176.300 0.088 0.000 1.173 17 D CA -0.122 53.937 54.000 0.099 0.000 0.831 17 D CB -0.152 40.700 40.800 0.086 0.000 1.001 17 D HN 0.307 nan 8.370 nan 0.000 0.499 18 T N 0.402 114.991 114.554 0.059 0.000 2.665 18 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 18 T C 1.365 176.059 174.700 -0.010 0.000 1.035 18 T CA 1.450 63.520 62.100 -0.050 0.000 1.151 18 T CB -0.638 68.091 68.868 -0.231 0.000 0.862 18 T HN 0.330 nan 8.240 nan 0.000 0.438 19 F N 1.587 121.502 119.950 -0.058 0.000 2.161 19 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 19 F C 1.885 177.652 175.800 -0.054 0.000 1.089 19 F CA 1.153 59.121 58.000 -0.053 0.000 1.282 19 F CB -0.410 38.561 39.000 -0.048 0.000 1.010 19 F HN 0.073 nan 8.300 nan 0.000 0.485 20 L N -0.140 121.063 121.223 -0.033 0.000 2.072 20 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 20 L C 2.686 179.560 176.870 0.006 0.000 1.079 20 L CA 1.193 55.982 54.840 -0.085 0.000 0.752 20 L CB -0.625 41.531 42.059 0.162 0.000 0.906 20 L HN 0.034 nan 8.230 nan 0.000 0.436 21 R N -0.007 120.526 120.500 0.056 0.000 2.081 21 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 21 R C 2.411 178.723 176.300 0.019 0.000 1.131 21 R CA 1.311 57.467 56.100 0.093 0.000 0.960 21 R CB -0.426 29.898 30.300 0.040 0.000 0.856 21 R HN 0.332 nan 8.270 nan 0.000 0.436 22 A N 1.168 123.929 122.820 -0.098 0.000 1.930 22 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 22 A C 2.340 179.815 177.584 -0.182 0.000 1.175 22 A CA 1.527 53.489 52.037 -0.126 0.000 0.627 22 A CB -0.506 18.391 19.000 -0.173 0.000 0.815 22 A HN 0.386 nan 8.150 nan 0.000 0.443 23 A N -1.448 121.149 122.820 -0.371 0.000 1.933 23 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 23 A C 1.837 179.188 177.584 -0.387 0.000 1.175 23 A CA 1.200 52.930 52.037 -0.511 0.000 0.628 23 A CB -0.811 17.674 19.000 -0.859 0.000 0.814 23 A HN 0.768 nan 8.150 nan 0.000 0.444 24 W N -1.437 119.788 121.300 -0.126 0.000 3.256 24 W HA 0.369 5.029 4.660 -0.000 0.000 0.269 24 W C 1.604 178.095 176.519 -0.046 0.000 1.310 24 W CA 0.587 57.890 57.345 -0.071 0.000 1.673 24 W CB 0.288 29.710 29.460 -0.063 0.000 1.115 24 W HN 0.558 nan 8.180 nan 0.000 0.686 25 G N 0.308 109.183 108.800 0.125 0.000 2.175 25 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 25 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 25 G C 0.082 175.032 174.900 0.084 0.000 0.982 25 G CA -0.348 44.808 45.100 0.094 0.000 0.641 25 G HN 0.317 nan 8.290 nan 0.000 0.527 26 E N 0.707 120.960 120.200 0.088 0.000 2.374 26 E HA 0.414 4.764 4.350 -0.000 0.000 0.260 26 E C 0.118 176.748 176.600 0.049 0.000 1.101 26 E CA -0.530 55.906 56.400 0.060 0.000 0.907 26 E CB 0.663 30.397 29.700 0.056 0.000 1.014 26 E HN 0.236 nan 8.360 nan 0.000 0.427 27 E N 1.430 121.660 120.200 0.049 0.000 2.373 27 E HA 0.104 4.453 4.350 -0.000 0.000 0.267 27 E C -0.211 176.401 176.600 0.020 0.000 1.032 27 E CA 0.078 56.515 56.400 0.062 0.000 0.889 27 E CB 1.245 30.990 29.700 0.074 0.000 0.984 27 E HN 0.549 nan 8.360 nan 0.000 0.425 28 T N -1.319 113.233 114.554 -0.003 0.000 2.901 28 T HA 0.287 4.637 4.350 -0.000 0.000 0.293 28 T C 0.396 175.072 174.700 -0.041 0.000 1.084 28 T CA -0.869 61.190 62.100 -0.070 0.000 1.008 28 T CB 1.251 70.001 68.868 -0.198 0.000 1.170 28 T HN 0.020 nan 8.240 nan 0.000 0.509 29 D N -0.122 120.261 120.400 -0.027 0.000 2.219 29 D HA 0.117 4.757 4.640 -0.000 0.000 0.205 29 D C 0.433 176.836 176.300 0.171 0.000 0.970 29 D CA 1.723 55.777 54.000 0.091 0.000 0.851 29 D CB -0.176 40.729 40.800 0.174 0.000 0.943 29 D HN 0.753 nan 8.370 nan 0.000 0.488 30 Y N -3.325 116.983 120.300 0.013 0.000 2.705 30 Y HA 0.502 5.052 4.550 -0.000 0.000 0.332 30 Y C -0.753 175.167 175.900 0.034 0.000 1.221 30 Y CA -1.360 56.753 58.100 0.020 0.000 1.059 30 Y CB 0.685 39.139 38.460 -0.011 0.000 1.298 30 Y HN -0.449 nan 8.280 nan 0.000 0.459 31 T N 4.914 119.548 114.554 0.135 0.000 2.749 31 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 31 T C -2.642 172.106 174.700 0.081 0.000 0.936 31 T CA -1.210 60.885 62.100 -0.009 0.000 1.060 31 T CB 0.729 69.593 68.868 -0.007 0.000 0.904 31 T HN 0.395 nan 8.240 nan 0.000 0.500 32 P HA 0.356 nan 4.420 nan 0.000 0.274 32 P C -0.831 176.546 177.300 0.130 0.000 1.231 32 P CA -0.371 62.815 63.100 0.144 0.000 0.790 32 P CB 1.183 32.945 31.700 0.103 0.000 0.951 33 V N 4.370 124.412 119.914 0.214 0.000 3.012 33 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 33 V C -1.701 174.530 176.094 0.229 0.000 1.166 33 V CA -0.527 61.818 62.300 0.075 0.000 0.974 33 V CB 1.980 33.663 31.823 -0.234 0.000 1.040 33 V HN 0.840 nan 8.190 nan 0.000 0.428 34 W N 4.014 125.302 121.300 -0.020 0.000 3.025 34 W HA 0.763 5.423 4.660 -0.000 0.000 0.343 34 W C -2.185 174.342 176.519 0.014 0.000 1.246 34 W CA -1.178 56.154 57.345 -0.021 0.000 1.178 34 W CB 1.051 30.451 29.460 -0.101 0.000 1.463 34 W HN 0.678 nan 8.180 nan 0.000 0.578 35 C N 2.473 121.782 119.300 0.015 0.000 2.441 35 C HA 0.510 4.970 4.460 -0.000 0.000 0.318 35 C C 0.654 175.495 174.990 -0.249 0.000 1.222 35 C CA -0.569 58.282 59.018 -0.279 0.000 1.474 35 C CB 0.843 28.468 27.740 -0.193 0.000 2.125 35 C HN 0.607 nan 8.230 nan 0.000 0.479 36 M N 2.855 122.152 119.600 -0.506 0.000 2.248 36 M HA 0.146 4.626 4.480 -0.000 0.000 0.345 36 M C 0.979 177.200 176.300 -0.132 0.000 1.243 36 M CA 0.988 56.150 55.300 -0.229 0.000 1.090 36 M CB 0.175 32.614 32.600 -0.269 0.000 1.683 36 M HN 0.764 nan 8.290 nan 0.000 0.450 37 R N 0.603 121.094 120.500 -0.014 0.000 3.776 37 R HA -0.231 4.109 4.340 -0.000 0.000 0.312 37 R C 1.136 177.479 176.300 0.070 0.000 1.181 37 R CA 1.011 57.106 56.100 -0.008 0.000 0.836 37 R CB -1.919 28.325 30.300 -0.094 0.000 1.324 37 R HN 0.895 nan 8.270 nan 0.000 0.501 38 Q N -0.474 119.415 119.800 0.149 0.000 2.234 38 Q HA -0.025 4.315 4.340 -0.000 0.000 0.206 38 Q C 0.732 176.956 176.000 0.375 0.000 0.980 38 Q CA 1.643 57.603 55.803 0.262 0.000 0.869 38 Q CB 0.191 29.098 28.738 0.282 0.000 0.912 38 Q HN 0.416 nan 8.270 nan 0.000 0.436 39 A N 1.070 124.045 122.820 0.259 0.000 2.478 39 A HA 0.650 4.970 4.320 -0.000 0.000 0.327 39 A C -0.049 177.476 177.584 -0.098 0.000 1.431 39 A CA 0.087 52.245 52.037 0.202 0.000 1.014 39 A CB 0.393 19.588 19.000 0.325 0.000 1.143 39 A HN 0.394 nan 8.150 nan 0.000 0.532 40 G N 0.435 108.946 108.800 -0.481 0.000 2.682 40 G HA2 0.439 4.399 3.960 -0.000 0.000 0.290 40 G HA3 0.439 4.399 3.960 -0.000 0.000 0.290 40 G C 0.302 174.499 174.900 -1.173 0.000 1.425 40 G CA -0.822 43.667 45.100 -1.018 0.000 0.807 40 G HN 0.495 nan 8.290 nan 0.000 0.482 41 R N -0.789 119.220 120.500 -0.819 0.000 2.261 41 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 41 R C 2.007 178.246 176.300 -0.103 0.000 1.141 41 R CA 1.823 57.768 56.100 -0.258 0.000 1.001 41 R CB -0.455 29.828 30.300 -0.029 0.000 0.866 41 R HN 0.718 nan 8.270 nan 0.000 0.468 42 Y N -0.321 119.897 120.300 -0.137 0.000 2.497 42 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 42 Y C 0.532 176.431 175.900 -0.003 0.000 1.137 42 Y CA 0.089 58.161 58.100 -0.047 0.000 1.285 42 Y CB -0.104 38.323 38.460 -0.055 0.000 0.991 42 Y HN -0.129 nan 8.280 nan 0.000 0.556 43 L N 2.659 123.404 121.223 -0.798 0.000 2.264 43 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 43 L C -1.569 175.196 176.870 -0.175 0.000 1.044 43 L CA -2.112 52.407 54.840 -0.536 0.000 0.807 43 L CB 1.466 43.192 42.059 -0.556 0.000 1.192 43 L HN -0.089 nan 8.230 nan 0.000 0.425 44 P HA -0.209 nan 4.420 nan 0.000 0.215 44 P C 1.248 178.525 177.300 -0.039 0.000 1.153 44 P CA 1.022 64.095 63.100 -0.046 0.000 0.853 44 P CB 0.142 31.816 31.700 -0.043 0.000 0.788 45 E N -0.651 119.512 120.200 -0.061 0.000 2.204 45 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 45 E C 1.944 178.501 176.600 -0.073 0.000 0.990 45 E CA 1.085 57.443 56.400 -0.070 0.000 0.821 45 E CB -1.413 28.237 29.700 -0.083 0.000 0.750 45 E HN 0.295 nan 8.360 nan 0.000 0.477 46 F N 2.257 122.087 119.950 -0.200 0.000 2.113 46 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 46 F C 2.520 178.202 175.800 -0.198 0.000 1.103 46 F CA 1.380 59.242 58.000 -0.230 0.000 1.248 46 F CB 0.049 38.899 39.000 -0.250 0.000 0.999 46 F HN -0.170 nan 8.300 nan 0.000 0.475 47 R N 0.202 120.759 120.500 0.095 0.000 2.081 47 R HA -0.193 4.146 4.340 -0.000 0.000 0.235 47 R C 2.281 178.516 176.300 -0.110 0.000 1.131 47 R CA 1.736 57.847 56.100 0.019 0.000 0.960 47 R CB -0.684 29.652 30.300 0.060 0.000 0.856 47 R HN 0.448 nan 8.270 nan 0.000 0.436 48 E N 0.205 120.341 120.200 -0.107 0.000 2.051 48 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 48 E C 1.495 177.993 176.600 -0.170 0.000 0.991 48 E CA 1.790 58.121 56.400 -0.115 0.000 0.799 48 E CB 0.106 29.750 29.700 -0.092 0.000 0.748 48 E HN 0.226 nan 8.360 nan 0.000 0.449 49 T N 0.896 115.306 114.554 -0.240 0.000 2.746 49 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 49 T C 1.881 176.372 174.700 -0.348 0.000 1.039 49 T CA 0.800 62.728 62.100 -0.287 0.000 1.142 49 T CB -0.155 68.505 68.868 -0.346 0.000 0.866 49 T HN 0.037 nan 8.240 nan 0.000 0.444 50 R N 1.234 121.440 120.500 -0.490 0.000 2.148 50 R HA 0.149 4.489 4.340 -0.000 0.000 0.227 50 R C 2.209 178.354 176.300 -0.257 0.000 1.103 50 R CA 0.923 56.739 56.100 -0.475 0.000 0.983 50 R CB -0.720 29.198 30.300 -0.636 0.000 0.874 50 R HN 0.406 nan 8.270 nan 0.000 0.451 51 A N 0.028 122.734 122.820 -0.190 0.000 2.255 51 A HA 0.138 4.458 4.320 -0.000 0.000 0.206 51 A C 2.022 179.546 177.584 -0.100 0.000 1.193 51 A CA 0.937 52.906 52.037 -0.113 0.000 0.794 51 A CB -0.293 18.657 19.000 -0.083 0.000 0.794 51 A HN 0.313 nan 8.150 nan 0.000 0.481 52 A N -0.999 121.746 122.820 -0.125 0.000 1.877 52 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 52 A C 1.382 178.921 177.584 -0.074 0.000 1.186 52 A CA 1.578 53.556 52.037 -0.099 0.000 0.620 52 A CB -0.074 18.857 19.000 -0.114 0.000 0.822 52 A HN 0.623 nan 8.150 nan 0.000 0.443 53 Q N -2.032 117.721 119.800 -0.078 0.000 2.870 53 Q HA 0.215 4.555 4.340 -0.000 0.000 0.366 53 Q C -1.320 174.655 176.000 -0.041 0.000 0.738 53 Q CA -0.510 55.264 55.803 -0.048 0.000 0.870 53 Q CB 0.641 29.355 28.738 -0.040 0.000 1.237 53 Q HN 0.590 nan 8.270 nan 0.000 0.497 54 D N 0.095 120.492 120.400 -0.005 0.000 2.393 54 D HA -0.008 4.632 4.640 -0.000 0.000 0.246 54 D C 0.659 176.973 176.300 0.023 0.000 1.275 54 D CA -0.243 53.778 54.000 0.035 0.000 0.979 54 D CB 0.623 41.472 40.800 0.081 0.000 1.101 54 D HN 0.391 nan 8.370 nan 0.000 0.505 55 F N 0.095 119.977 119.950 -0.114 0.000 2.026 55 F HA -0.081 4.446 4.527 -0.000 0.000 0.296 55 F C 1.217 176.812 175.800 -0.341 0.000 1.133 55 F CA 1.078 58.910 58.000 -0.279 0.000 1.188 55 F CB -0.399 38.307 39.000 -0.490 0.000 0.968 55 F HN 0.190 nan 8.300 nan 0.000 0.476 56 F N 0.304 120.457 119.950 0.339 0.000 2.666 56 F HA 0.214 4.741 4.527 -0.000 0.000 0.362 56 F C 1.226 177.021 175.800 -0.008 0.000 1.190 56 F CA 0.519 58.612 58.000 0.154 0.000 1.328 56 F CB -0.108 38.946 39.000 0.089 0.000 1.682 56 F HN 0.028 nan 8.300 nan 0.000 0.623 57 S N -1.234 114.493 115.700 0.045 0.000 2.842 57 S HA -0.041 4.428 4.470 -0.000 0.000 0.240 57 S C 1.529 176.095 174.600 -0.058 0.000 0.987 57 S CA 0.275 58.466 58.200 -0.016 0.000 1.166 57 S CB -0.105 63.093 63.200 -0.004 0.000 0.942 57 S HN 0.254 nan 8.310 nan 0.000 0.403 58 T N 0.155 114.651 114.554 -0.097 0.000 3.107 58 T HA 0.196 4.546 4.350 -0.000 0.000 0.249 58 T C 1.196 175.833 174.700 -0.104 0.000 1.096 58 T CA 0.668 62.687 62.100 -0.135 0.000 1.012 58 T CB 0.082 68.819 68.868 -0.218 0.000 0.977 58 T HN 0.495 nan 8.240 nan 0.000 0.527 59 C N 0.737 119.994 119.300 -0.071 0.000 2.964 59 C HA 0.325 4.785 4.460 -0.000 0.000 0.358 59 C C 2.286 177.340 174.990 0.107 0.000 1.289 59 C CA -0.228 58.808 59.018 0.031 0.000 1.856 59 C CB -0.478 27.227 27.740 -0.058 0.000 2.488 59 C HN 0.391 nan 8.230 nan 0.000 0.604 60 R N 0.601 121.075 120.500 -0.043 0.000 2.310 60 R HA 0.089 4.429 4.340 -0.000 0.000 0.202 60 R C 0.513 176.791 176.300 -0.036 0.000 0.933 60 R CA 0.190 56.149 56.100 -0.235 0.000 1.054 60 R CB 0.116 30.153 30.300 -0.437 0.000 0.985 60 R HN 0.381 nan 8.270 nan 0.000 0.489 61 S N 0.821 116.532 115.700 0.019 0.000 2.420 61 S HA 0.254 4.724 4.470 -0.000 0.000 0.313 61 S C -1.955 172.688 174.600 0.072 0.000 1.079 61 S CA -2.003 56.215 58.200 0.030 0.000 1.104 61 S CB 1.384 64.578 63.200 -0.009 0.000 0.969 61 S HN -0.121 nan 8.310 nan 0.000 0.471 62 P HA -0.136 nan 4.420 nan 0.000 0.215 62 P C 1.318 178.661 177.300 0.071 0.000 1.157 62 P CA 1.099 64.261 63.100 0.102 0.000 0.874 62 P CB 0.185 31.945 31.700 0.100 0.000 0.790 63 E N -0.762 119.464 120.200 0.043 0.000 2.110 63 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 63 E C 2.030 178.629 176.600 -0.001 0.000 0.988 63 E CA 1.366 57.778 56.400 0.020 0.000 0.804 63 E CB -0.688 29.015 29.700 0.006 0.000 0.745 63 E HN 0.179 nan 8.360 nan 0.000 0.458 64 A N 0.813 123.626 122.820 -0.011 0.000 1.873 64 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 64 A C 2.610 180.169 177.584 -0.042 0.000 1.186 64 A CA 1.314 53.316 52.037 -0.058 0.000 0.616 64 A CB -0.860 18.093 19.000 -0.079 0.000 0.823 64 A HN 0.330 nan 8.150 nan 0.000 0.442 65 C N -1.624 117.712 119.300 0.061 0.000 2.440 65 C HA -0.125 4.335 4.460 -0.000 0.000 0.278 65 C C 2.983 178.050 174.990 0.128 0.000 1.295 65 C CA 0.652 59.776 59.018 0.176 0.000 1.738 65 C CB -1.670 26.215 27.740 0.242 0.000 1.987 65 C HN 0.787 nan 8.230 nan 0.000 0.492 66 C N 1.287 120.636 119.300 0.081 0.000 2.432 66 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 66 C C 2.789 177.796 174.990 0.028 0.000 1.249 66 C CA 2.075 61.130 59.018 0.061 0.000 1.725 66 C CB -1.337 26.433 27.740 0.050 0.000 2.028 66 C HN 0.680 nan 8.230 nan 0.000 0.477 67 E N 0.645 120.839 120.200 -0.010 0.000 2.077 67 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 67 E C 2.014 178.576 176.600 -0.062 0.000 0.989 67 E CA 1.722 58.096 56.400 -0.045 0.000 0.800 67 E CB -0.616 29.038 29.700 -0.078 0.000 0.746 67 E HN 0.724 nan 8.360 nan 0.000 0.452 68 L N -0.024 121.136 121.223 -0.104 0.000 2.056 68 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 68 L C 2.484 179.372 176.870 0.031 0.000 1.078 68 L CA 1.669 56.422 54.840 -0.145 0.000 0.749 68 L CB -0.688 41.089 42.059 -0.471 0.000 0.901 68 L HN 0.216 nan 8.230 nan 0.000 0.433 69 T N 0.328 114.942 114.554 0.099 0.000 2.746 69 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 69 T C 1.928 176.680 174.700 0.086 0.000 1.039 69 T CA 1.238 63.423 62.100 0.141 0.000 1.142 69 T CB -0.205 68.745 68.868 0.136 0.000 0.866 69 T HN 0.207 nan 8.240 nan 0.000 0.444 70 L N 0.598 121.849 121.223 0.046 0.000 2.217 70 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 70 L C 2.824 179.699 176.870 0.009 0.000 1.107 70 L CA 0.874 55.729 54.840 0.024 0.000 0.783 70 L CB -0.604 41.459 42.059 0.007 0.000 0.919 70 L HN 0.307 nan 8.230 nan 0.000 0.442 71 Q N 0.380 120.181 119.800 0.001 0.000 2.062 71 Q HA -0.214 4.126 4.340 -0.000 0.000 0.209 71 Q C -0.453 175.525 176.000 -0.037 0.000 0.996 71 Q CA 2.163 57.948 55.803 -0.029 0.000 0.859 71 Q CB -1.121 27.598 28.738 -0.033 0.000 0.920 71 Q HN 0.445 nan 8.270 nan 0.000 0.415 72 P HA -0.166 nan 4.420 nan 0.000 0.218 72 P C 1.157 178.487 177.300 0.051 0.000 1.149 72 P CA 1.222 64.390 63.100 0.112 0.000 0.817 72 P CB -0.085 31.800 31.700 0.308 0.000 0.785 73 L N -0.826 120.432 121.223 0.059 0.000 2.362 73 L HA -0.050 4.289 4.340 -0.000 0.000 0.219 73 L C 2.795 179.649 176.870 -0.027 0.000 1.134 73 L CA 1.051 55.919 54.840 0.047 0.000 0.807 73 L CB -0.517 41.568 42.059 0.044 0.000 0.927 73 L HN -0.077 nan 8.230 nan 0.000 0.447 74 R N -0.654 119.794 120.500 -0.086 0.000 2.200 74 R HA -0.002 4.338 4.340 -0.000 0.000 0.208 74 R C 2.169 178.345 176.300 -0.205 0.000 1.033 74 R CA 0.540 56.572 56.100 -0.113 0.000 1.000 74 R CB 0.029 30.268 30.300 -0.103 0.000 0.906 74 R HN 0.335 nan 8.270 nan 0.000 0.462 75 R N -0.512 119.744 120.500 -0.407 0.000 2.128 75 R HA 0.148 4.488 4.340 -0.000 0.000 0.211 75 R C -0.113 175.764 176.300 -0.705 0.000 1.067 75 R CA 0.652 56.304 56.100 -0.748 0.000 1.010 75 R CB 0.447 29.877 30.300 -1.449 0.000 0.922 75 R HN 0.009 nan 8.270 nan 0.000 0.457 76 F N 0.649 120.635 119.950 0.061 0.000 2.565 76 F HA 0.366 4.893 4.527 -0.000 0.000 0.313 76 F C -2.071 173.769 175.800 0.068 0.000 1.091 76 F CA -2.895 55.143 58.000 0.063 0.000 0.915 76 F CB 1.662 40.707 39.000 0.076 0.000 1.208 76 F HN -0.238 nan 8.300 nan 0.000 0.453 77 P HA 0.151 nan 4.420 nan 0.000 0.226 77 P C -0.549 176.908 177.300 0.262 0.000 1.783 77 P CA 0.224 63.444 63.100 0.200 0.000 0.980 77 P CB -0.092 31.708 31.700 0.165 0.000 1.967 78 L N 1.257 122.621 121.223 0.235 0.000 2.426 78 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 78 L C 1.557 178.542 176.870 0.191 0.000 1.169 78 L CA 0.195 55.167 54.840 0.219 0.000 0.836 78 L CB 0.375 42.569 42.059 0.224 0.000 1.112 78 L HN 0.068 nan 8.230 nan 0.000 0.465 79 D N 2.165 122.696 120.400 0.219 0.000 2.340 79 D HA 0.231 4.871 4.640 -0.000 0.000 0.220 79 D C 0.189 176.484 176.300 -0.009 0.000 1.039 79 D CA 0.373 54.483 54.000 0.184 0.000 0.866 79 D CB 0.644 41.633 40.800 0.315 0.000 0.913 79 D HN 0.556 nan 8.370 nan 0.000 0.523 80 A N 0.110 122.846 122.820 -0.139 0.000 2.608 80 A HA 0.669 4.988 4.320 -0.000 0.000 0.292 80 A C -1.586 175.806 177.584 -0.320 0.000 1.066 80 A CA -0.549 51.213 52.037 -0.459 0.000 0.676 80 A CB 1.471 19.704 19.000 -1.278 0.000 1.277 80 A HN 0.035 nan 8.150 nan 0.000 0.413 81 A N 0.602 123.222 122.820 -0.333 0.000 2.355 81 A HA 0.834 5.154 4.320 -0.000 0.000 0.324 81 A C -0.778 176.641 177.584 -0.275 0.000 1.117 81 A CA -0.417 51.510 52.037 -0.184 0.000 0.785 81 A CB 0.933 19.884 19.000 -0.083 0.000 1.254 81 A HN 1.727 nan 8.150 nan 0.000 0.453 82 I N 2.197 122.680 120.570 -0.144 0.000 2.465 82 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 82 I C -0.733 175.444 176.117 0.100 0.000 1.014 82 I CA -1.179 60.059 61.300 -0.103 0.000 1.093 82 I CB 1.171 39.083 38.000 -0.146 0.000 1.267 82 I HN 0.709 nan 8.210 nan 0.000 0.431 83 I N 7.597 128.262 120.570 0.157 0.000 2.775 83 I HA -0.013 4.157 4.170 -0.000 0.000 0.290 83 I C -0.714 175.612 176.117 0.349 0.000 1.203 83 I CA 0.565 61.998 61.300 0.221 0.000 1.433 83 I CB 0.239 38.339 38.000 0.166 0.000 1.354 83 I HN 0.451 nan 8.210 nan 0.000 0.579 84 F N 7.927 128.002 119.950 0.209 0.000 2.438 84 F HA 0.520 5.047 4.527 -0.000 0.000 0.356 84 F C 0.395 176.351 175.800 0.260 0.000 1.099 84 F CA 0.707 58.846 58.000 0.233 0.000 1.185 84 F CB 0.511 39.606 39.000 0.158 0.000 1.115 84 F HN 0.601 nan 8.300 nan 0.000 0.526 85 S N 3.422 118.745 115.700 -0.629 0.000 2.761 85 S HA 0.363 4.833 4.470 -0.000 0.000 0.290 85 S C -2.265 172.215 174.600 -0.201 0.000 1.222 85 S CA -0.676 57.302 58.200 -0.369 0.000 0.954 85 S CB 0.916 64.058 63.200 -0.097 0.000 1.281 85 S HN 0.717 nan 8.310 nan 0.000 0.527 86 D N 0.105 120.554 120.400 0.080 0.000 2.857 86 D HA 0.487 5.127 4.640 -0.000 0.000 0.227 86 D C 0.783 177.174 176.300 0.153 0.000 1.192 86 D CA -0.521 53.590 54.000 0.186 0.000 0.857 86 D CB 1.196 42.147 40.800 0.252 0.000 1.645 86 D HN 0.439 nan 8.370 nan 0.000 0.482 87 I N 1.997 122.666 120.570 0.166 0.000 2.493 87 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 87 I C 1.883 178.011 176.117 0.019 0.000 1.160 87 I CA 0.639 62.016 61.300 0.127 0.000 1.445 87 I CB 0.048 38.108 38.000 0.100 0.000 1.086 87 I HN 0.417 nan 8.210 nan 0.000 0.433 88 L N 0.545 121.745 121.223 -0.039 0.000 2.551 88 L HA -0.092 4.248 4.340 -0.000 0.000 0.228 88 L C 2.504 179.402 176.870 0.047 0.000 1.153 88 L CA 0.370 55.197 54.840 -0.022 0.000 0.851 88 L CB -0.609 41.371 42.059 -0.131 0.000 0.959 88 L HN 0.271 nan 8.230 nan 0.000 0.451 89 V N -4.119 115.838 119.914 0.071 0.000 2.594 89 V HA -0.175 3.944 4.120 -0.000 0.000 0.253 89 V C 2.219 178.239 176.094 -0.123 0.000 1.069 89 V CA 1.275 63.594 62.300 0.032 0.000 1.082 89 V CB -0.686 31.157 31.823 0.033 0.000 0.680 89 V HN 0.177 nan 8.190 nan 0.000 0.469 90 V N 0.787 120.609 119.914 -0.154 0.000 2.270 90 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 90 V C 0.524 176.558 176.094 -0.100 0.000 1.043 90 V CA 2.617 64.801 62.300 -0.193 0.000 1.014 90 V CB -1.760 29.980 31.823 -0.137 0.000 0.645 90 V HN 0.497 nan 8.190 nan 0.000 0.447 91 P HA -0.187 nan 4.420 nan 0.000 0.218 91 P C 1.745 179.037 177.300 -0.014 0.000 1.148 91 P CA 1.426 64.502 63.100 -0.040 0.000 0.822 91 P CB 0.020 31.735 31.700 0.025 0.000 0.784 92 Q N -0.296 119.516 119.800 0.020 0.000 2.050 92 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 92 Q C 2.034 177.989 176.000 -0.075 0.000 0.980 92 Q CA 1.813 57.590 55.803 -0.044 0.000 0.840 92 Q CB -0.692 27.928 28.738 -0.196 0.000 0.898 92 Q HN 0.091 nan 8.270 nan 0.000 0.424 93 A N 0.372 123.138 122.820 -0.090 0.000 2.070 93 A HA -0.109 4.210 4.320 -0.000 0.000 0.220 93 A C 1.880 179.419 177.584 -0.075 0.000 1.159 93 A CA 0.832 52.815 52.037 -0.090 0.000 0.656 93 A CB -0.462 18.448 19.000 -0.151 0.000 0.800 93 A HN 0.467 nan 8.150 nan 0.000 0.453 94 L N -1.831 119.345 121.223 -0.077 0.000 2.478 94 L HA 0.125 4.464 4.340 -0.000 0.000 0.223 94 L C 1.708 178.542 176.870 -0.060 0.000 1.140 94 L CA 0.764 55.564 54.840 -0.067 0.000 0.842 94 L CB 0.071 42.081 42.059 -0.081 0.000 0.953 94 L HN 0.598 nan 8.230 nan 0.000 0.452 95 G N -1.095 107.671 108.800 -0.056 0.000 2.205 95 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.180 95 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.180 95 G C 0.199 175.073 174.900 -0.043 0.000 1.004 95 G CA -0.548 44.524 45.100 -0.047 0.000 0.670 95 G HN 0.103 nan 8.290 nan 0.000 0.496 96 M N 1.588 121.164 119.600 -0.040 0.000 2.233 96 M HA 0.409 4.889 4.480 -0.000 0.000 0.355 96 M C -0.139 176.229 176.300 0.112 0.000 1.191 96 M CA -0.418 54.886 55.300 0.005 0.000 1.101 96 M CB 1.058 33.564 32.600 -0.156 0.000 1.592 96 M HN -0.021 nan 8.290 nan 0.000 0.461 97 E N 2.553 122.819 120.200 0.110 0.000 2.259 97 E HA 0.364 4.714 4.350 -0.000 0.000 0.281 97 E C -0.925 175.693 176.600 0.031 0.000 1.027 97 E CA -0.240 56.181 56.400 0.034 0.000 0.838 97 E CB 1.544 31.250 29.700 0.009 0.000 1.066 97 E HN 0.345 nan 8.360 nan 0.000 0.401 98 V N 2.003 121.800 119.914 -0.194 0.000 2.667 98 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 98 V C 0.434 176.418 176.094 -0.183 0.000 1.048 98 V CA -0.750 61.333 62.300 -0.361 0.000 0.928 98 V CB 1.873 33.336 31.823 -0.598 0.000 1.004 98 V HN 0.806 nan 8.190 nan 0.000 0.444 99 T N 0.840 115.308 114.554 -0.143 0.000 3.466 99 T HA 0.380 4.730 4.350 -0.000 0.000 0.297 99 T C -0.339 174.338 174.700 -0.038 0.000 1.640 99 T CA -0.493 61.575 62.100 -0.053 0.000 1.631 99 T CB 0.098 68.945 68.868 -0.035 0.000 0.928 99 T HN 0.383 nan 8.240 nan 0.000 0.688 100 M N 4.487 124.089 119.600 0.004 0.000 2.612 100 M HA 0.286 4.766 4.480 -0.000 0.000 0.336 100 M C -0.038 176.270 176.300 0.012 0.000 1.699 100 M CA -0.498 54.791 55.300 -0.019 0.000 1.284 100 M CB -0.562 32.021 32.600 -0.029 0.000 1.957 100 M HN 0.570 nan 8.290 nan 0.000 0.456 101 V N 5.206 125.118 119.914 -0.002 0.000 2.834 101 V HA 0.675 4.795 4.120 -0.000 0.000 0.313 101 V C -1.816 174.293 176.094 0.025 0.000 1.060 101 V CA -1.323 60.986 62.300 0.015 0.000 0.989 101 V CB 1.067 32.894 31.823 0.008 0.000 1.041 101 V HN 0.743 nan 8.190 nan 0.000 0.459 102 P HA -0.000 nan 4.420 nan 0.000 0.219 102 P C 1.375 178.696 177.300 0.034 0.000 1.150 102 P CA 1.856 64.980 63.100 0.040 0.000 0.814 102 P CB 0.107 31.828 31.700 0.035 0.000 0.787 103 G N 1.028 109.842 108.800 0.024 0.000 2.456 103 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.213 103 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.213 103 G C 1.650 176.562 174.900 0.020 0.000 1.215 103 G CA 0.611 45.723 45.100 0.021 0.000 0.805 103 G HN 0.231 nan 8.290 nan 0.000 0.537 104 K N -0.094 120.315 120.400 0.015 0.000 2.031 104 K HA 0.299 4.619 4.320 -0.000 0.000 0.205 104 K C 1.647 178.254 176.600 0.012 0.000 1.049 104 K CA 0.716 57.011 56.287 0.014 0.000 0.939 104 K CB -0.180 32.324 32.500 0.008 0.000 0.717 104 K HN 0.524 nan 8.250 nan 0.000 0.438 105 G N 0.702 109.502 108.800 -0.001 0.000 2.709 105 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.228 105 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.228 105 G C -2.635 172.214 174.900 -0.084 0.000 1.215 105 G CA -0.389 44.699 45.100 -0.020 0.000 1.003 105 G HN 0.112 nan 8.290 nan 0.000 0.584 106 P HA 0.465 nan 4.420 nan 0.000 0.271 106 P C -0.537 176.669 177.300 -0.157 0.000 1.226 106 P CA 1.067 64.039 63.100 -0.213 0.000 0.765 106 P CB 1.505 33.071 31.700 -0.223 0.000 0.835 107 S N 3.014 118.552 115.700 -0.269 0.000 2.548 107 S HA 0.573 5.043 4.470 -0.000 0.000 0.278 107 S C -1.773 172.625 174.600 -0.338 0.000 1.150 107 S CA -0.590 57.490 58.200 -0.200 0.000 0.907 107 S CB 0.451 63.607 63.200 -0.074 0.000 1.108 107 S HN 0.156 nan 8.310 nan 0.000 0.459 108 F N 5.132 125.073 119.950 -0.015 0.000 2.325 108 F HA 0.409 4.936 4.527 -0.000 0.000 0.369 108 F C -1.233 174.551 175.800 -0.028 0.000 1.095 108 F CA -1.785 56.193 58.000 -0.036 0.000 1.082 108 F CB 1.988 40.961 39.000 -0.045 0.000 1.289 108 F HN 0.453 nan 8.300 nan 0.000 0.462 109 P HA -0.157 nan 4.420 nan 0.000 0.220 109 P C -0.231 177.110 177.300 0.068 0.000 1.148 109 P CA 1.257 64.398 63.100 0.068 0.000 0.803 109 P CB 0.346 32.068 31.700 0.036 0.000 0.782 110 E N 0.322 120.573 120.200 0.085 0.000 2.683 110 E HA 0.330 4.680 4.350 -0.000 0.000 0.224 110 E C -2.504 174.108 176.600 0.019 0.000 1.046 110 E CA -2.008 54.419 56.400 0.045 0.000 0.811 110 E CB 0.462 30.179 29.700 0.030 0.000 1.296 110 E HN 0.270 nan 8.360 nan 0.000 0.421 111 P HA 0.114 nan 4.420 nan 0.000 0.274 111 P C -0.500 176.743 177.300 -0.094 0.000 1.246 111 P CA -0.492 62.563 63.100 -0.075 0.000 0.795 111 P CB 0.743 32.416 31.700 -0.046 0.000 1.006 112 L N 2.291 123.403 121.223 -0.185 0.000 2.319 112 L HA 0.275 4.614 4.340 -0.000 0.000 0.280 112 L C 1.475 178.341 176.870 -0.006 0.000 1.099 112 L CA -0.062 54.703 54.840 -0.124 0.000 0.828 112 L CB 0.476 42.359 42.059 -0.293 0.000 1.150 112 L HN 0.378 nan 8.230 nan 0.000 0.442 113 R N 1.027 121.663 120.500 0.227 0.000 2.573 113 R HA 0.170 4.510 4.340 -0.000 0.000 0.224 113 R C 0.002 176.576 176.300 0.456 0.000 0.904 113 R CA -0.012 56.319 56.100 0.386 0.000 0.995 113 R CB 0.519 30.929 30.300 0.184 0.000 1.430 113 R HN 0.596 nan 8.270 nan 0.000 0.631 114 E N 0.872 121.254 120.200 0.302 0.000 2.263 114 E HA 0.151 4.501 4.350 -0.000 0.000 0.264 114 E C 0.545 177.217 176.600 0.119 0.000 0.923 114 E CA -0.284 56.176 56.400 0.100 0.000 0.802 114 E CB 1.845 31.572 29.700 0.046 0.000 1.228 114 E HN -0.016 nan 8.360 nan 0.000 0.417 115 E N 1.933 122.078 120.200 -0.091 0.000 2.118 115 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 115 E C 1.403 178.039 176.600 0.059 0.000 0.992 115 E CA 1.298 57.669 56.400 -0.048 0.000 0.804 115 E CB 0.169 29.790 29.700 -0.132 0.000 0.741 115 E HN 0.707 nan 8.360 nan 0.000 0.458 116 Q N 0.211 120.031 119.800 0.034 0.000 2.226 116 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 116 Q C 1.105 177.138 176.000 0.055 0.000 0.975 116 Q CA 1.563 57.388 55.803 0.036 0.000 0.866 116 Q CB 0.083 28.833 28.738 0.020 0.000 0.915 116 Q HN 0.286 nan 8.270 nan 0.000 0.440 117 D N 0.415 120.867 120.400 0.086 0.000 2.309 117 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 117 D C 1.642 177.974 176.300 0.054 0.000 0.968 117 D CA 0.645 54.687 54.000 0.071 0.000 0.882 117 D CB -0.012 40.843 40.800 0.092 0.000 0.918 117 D HN 0.376 nan 8.370 nan 0.000 0.503 118 L N 0.575 121.850 121.223 0.086 0.000 2.275 118 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 118 L C 2.026 178.914 176.870 0.029 0.000 1.119 118 L CA 0.802 55.678 54.840 0.059 0.000 0.790 118 L CB -0.305 41.812 42.059 0.097 0.000 0.919 118 L HN -0.006 nan 8.230 nan 0.000 0.443 119 E N 0.577 120.794 120.200 0.029 0.000 2.338 119 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 119 E C 1.914 178.518 176.600 0.007 0.000 1.007 119 E CA 0.712 57.123 56.400 0.018 0.000 0.849 119 E CB 0.029 29.740 29.700 0.018 0.000 0.774 119 E HN 0.588 nan 8.360 nan 0.000 0.506 120 R N 0.486 120.985 120.500 -0.000 0.000 2.310 120 R HA 0.117 4.456 4.340 -0.000 0.000 0.202 120 R C 0.573 176.860 176.300 -0.021 0.000 0.933 120 R CA 0.027 56.121 56.100 -0.010 0.000 1.054 120 R CB -0.185 30.107 30.300 -0.014 0.000 0.985 120 R HN 0.003 nan 8.270 nan 0.000 0.489 121 L N 2.008 123.217 121.223 -0.023 0.000 2.395 121 L HA 0.306 4.646 4.340 -0.000 0.000 0.269 121 L C 0.627 177.485 176.870 -0.019 0.000 1.133 121 L CA -0.732 54.088 54.840 -0.032 0.000 0.812 121 L CB 0.782 42.817 42.059 -0.039 0.000 1.125 121 L HN 0.096 nan 8.230 nan 0.000 0.452 122 R N 0.693 121.179 120.500 -0.023 0.000 2.707 122 R HA 0.052 4.392 4.340 -0.000 0.000 0.270 122 R C -0.267 176.030 176.300 -0.005 0.000 1.083 122 R CA -0.649 55.443 56.100 -0.013 0.000 1.182 122 R CB 0.416 30.706 30.300 -0.017 0.000 1.084 122 R HN 0.519 nan 8.270 nan 0.000 0.528 123 D N 2.546 122.949 120.400 0.004 0.000 2.417 123 D HA 0.003 4.642 4.640 -0.000 0.000 0.250 123 D C -1.382 174.926 176.300 0.014 0.000 1.166 123 D CA -1.763 52.245 54.000 0.013 0.000 0.881 123 D CB 1.124 41.934 40.800 0.017 0.000 1.164 123 D HN 0.238 nan 8.370 nan 0.000 0.467 124 P HA -0.171 nan 4.420 nan 0.000 0.220 124 P C 0.724 178.045 177.300 0.035 0.000 1.144 124 P CA 0.874 63.988 63.100 0.024 0.000 0.800 124 P CB 0.446 32.167 31.700 0.035 0.000 0.772 125 E N 0.062 120.284 120.200 0.037 0.000 2.268 125 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 125 E C 1.856 178.482 176.600 0.044 0.000 0.995 125 E CA 1.219 57.645 56.400 0.043 0.000 0.836 125 E CB -0.432 29.291 29.700 0.038 0.000 0.763 125 E HN 0.347 nan 8.360 nan 0.000 0.491 126 V N -2.494 117.439 119.914 0.031 0.000 3.647 126 V HA 0.087 4.207 4.120 -0.000 0.000 0.279 126 V C 1.938 178.042 176.094 0.018 0.000 1.314 126 V CA 0.107 62.424 62.300 0.028 0.000 1.125 126 V CB 0.069 31.903 31.823 0.019 0.000 0.907 126 V HN -0.101 nan 8.190 nan 0.000 0.434 127 V N 1.413 121.334 119.914 0.011 0.000 2.427 127 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 127 V C 3.102 179.175 176.094 -0.035 0.000 1.051 127 V CA 2.240 64.522 62.300 -0.030 0.000 1.048 127 V CB -0.970 30.823 31.823 -0.049 0.000 0.666 127 V HN 0.649 nan 8.190 nan 0.000 0.456 128 A N 0.883 123.742 122.820 0.064 0.000 1.933 128 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 128 A C 2.533 180.198 177.584 0.135 0.000 1.175 128 A CA 2.254 54.401 52.037 0.184 0.000 0.628 128 A CB -0.715 18.473 19.000 0.312 0.000 0.814 128 A HN 0.693 nan 8.150 nan 0.000 0.444 129 S N -0.515 115.242 115.700 0.096 0.000 2.423 129 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 129 S C 1.447 176.059 174.600 0.020 0.000 1.014 129 S CA 1.200 59.447 58.200 0.079 0.000 0.965 129 S CB -0.237 63.004 63.200 0.068 0.000 0.785 129 S HN 0.535 nan 8.310 nan 0.000 0.495 130 E N 1.172 121.359 120.200 -0.021 0.000 2.358 130 E HA 0.182 4.532 4.350 -0.000 0.000 0.195 130 E C 1.252 177.808 176.600 -0.073 0.000 1.010 130 E CA 0.418 56.804 56.400 -0.022 0.000 0.856 130 E CB -0.146 29.534 29.700 -0.033 0.000 0.795 130 E HN 0.581 nan 8.360 nan 0.000 0.504 131 L N 0.144 121.192 121.223 -0.291 0.000 2.791 131 L HA 0.230 4.570 4.340 -0.000 0.000 0.239 131 L C 1.872 178.166 176.870 -0.959 0.000 1.203 131 L CA -0.176 54.244 54.840 -0.701 0.000 1.002 131 L CB 0.211 41.772 42.059 -0.830 0.000 1.295 131 L HN 0.049 nan 8.230 nan 0.000 0.504 132 G N 0.716 109.246 108.800 -0.450 0.000 2.475 132 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 132 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 132 G C 1.348 176.146 174.900 -0.169 0.000 1.125 132 G CA 1.246 46.208 45.100 -0.231 0.000 0.755 132 G HN 0.621 nan 8.290 nan 0.000 0.565 133 Y N 0.136 120.368 120.300 -0.113 0.000 2.333 133 Y HA 0.052 4.602 4.550 -0.000 0.000 0.290 133 Y C 2.372 178.253 175.900 -0.031 0.000 1.144 133 Y CA 0.793 58.871 58.100 -0.038 0.000 1.228 133 Y CB -0.701 37.747 38.460 -0.021 0.000 0.985 133 Y HN 0.023 nan 8.280 nan 0.000 0.542 134 V N 0.647 120.174 119.914 -0.646 0.000 2.379 134 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 134 V C 2.251 178.319 176.094 -0.043 0.000 1.044 134 V CA 1.818 63.905 62.300 -0.354 0.000 1.036 134 V CB -0.950 30.600 31.823 -0.454 0.000 0.664 134 V HN 0.498 nan 8.190 nan 0.000 0.453 135 F N 0.194 120.120 119.950 -0.040 0.000 2.134 135 F HA -0.237 4.289 4.527 -0.000 0.000 0.299 135 F C 2.728 178.552 175.800 0.041 0.000 1.097 135 F CA 1.300 59.303 58.000 0.005 0.000 1.264 135 F CB -0.334 38.678 39.000 0.021 0.000 1.001 135 F HN 0.158 nan 8.300 nan 0.000 0.479 136 Q N 0.434 120.371 119.800 0.228 0.000 2.124 136 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 136 Q C 2.512 178.602 176.000 0.150 0.000 0.977 136 Q CA 1.338 57.247 55.803 0.177 0.000 0.850 136 Q CB -0.361 28.468 28.738 0.153 0.000 0.901 136 Q HN 0.447 nan 8.270 nan 0.000 0.429 137 A N 0.691 123.595 122.820 0.139 0.000 1.930 137 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 137 A C 2.000 179.650 177.584 0.109 0.000 1.175 137 A CA 0.915 53.026 52.037 0.125 0.000 0.627 137 A CB -0.469 18.613 19.000 0.136 0.000 0.815 137 A HN 0.283 nan 8.150 nan 0.000 0.443 138 I N -0.595 120.042 120.570 0.112 0.000 2.202 138 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 138 I C 2.583 178.728 176.117 0.046 0.000 1.091 138 I CA 1.727 63.068 61.300 0.068 0.000 1.368 138 I CB -0.561 37.481 38.000 0.070 0.000 1.058 138 I HN 0.246 nan 8.210 nan 0.000 0.410 139 T N 1.254 115.879 114.554 0.119 0.000 2.708 139 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 139 T C 1.851 176.672 174.700 0.201 0.000 1.037 139 T CA 1.324 63.554 62.100 0.216 0.000 1.146 139 T CB -0.351 68.686 68.868 0.283 0.000 0.865 139 T HN 0.163 nan 8.240 nan 0.000 0.435 140 L N 1.130 122.439 121.223 0.144 0.000 2.046 140 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 140 L C 2.474 179.396 176.870 0.088 0.000 1.077 140 L CA 1.877 56.786 54.840 0.115 0.000 0.747 140 L CB -1.207 40.908 42.059 0.094 0.000 0.896 140 L HN 0.192 nan 8.230 nan 0.000 0.432 141 T N -0.853 113.741 114.554 0.066 0.000 2.777 141 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 141 T C 1.970 176.677 174.700 0.013 0.000 1.040 141 T CA 1.486 63.609 62.100 0.040 0.000 1.141 141 T CB -0.261 68.630 68.868 0.039 0.000 0.868 141 T HN 0.256 nan 8.240 nan 0.000 0.444 142 R N 1.219 121.703 120.500 -0.028 0.000 2.096 142 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 142 R C 2.457 178.777 176.300 0.033 0.000 1.127 142 R CA 1.372 57.406 56.100 -0.111 0.000 0.968 142 R CB -0.363 29.674 30.300 -0.439 0.000 0.861 142 R HN 0.316 nan 8.270 nan 0.000 0.440 143 Q N 0.006 119.892 119.800 0.144 0.000 2.046 143 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 143 Q C 2.026 178.083 176.000 0.095 0.000 0.975 143 Q CA 1.255 57.165 55.803 0.178 0.000 0.836 143 Q CB -0.159 28.684 28.738 0.175 0.000 0.896 143 Q HN 0.328 nan 8.270 nan 0.000 0.428 144 R N 0.590 121.130 120.500 0.068 0.000 2.115 144 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 144 R C 2.366 178.685 176.300 0.032 0.000 1.111 144 R CA 0.467 56.594 56.100 0.044 0.000 0.976 144 R CB -0.602 29.720 30.300 0.036 0.000 0.870 144 R HN 0.275 nan 8.270 nan 0.000 0.445 145 L N 0.612 121.850 121.223 0.026 0.000 2.191 145 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 145 L C 1.018 177.901 176.870 0.022 0.000 1.103 145 L CA 0.946 55.794 54.840 0.014 0.000 0.769 145 L CB -0.371 41.685 42.059 -0.005 0.000 0.908 145 L HN 0.250 nan 8.230 nan 0.000 0.438 146 A N -0.032 122.810 122.820 0.036 0.000 2.822 146 A HA -0.164 4.156 4.320 -0.000 0.000 0.287 146 A C 1.296 178.903 177.584 0.038 0.000 1.479 146 A CA 0.769 52.832 52.037 0.044 0.000 0.779 146 A CB -2.147 16.874 19.000 0.035 0.000 1.022 146 A HN 1.007 nan 8.150 nan 0.000 0.532 147 G N -1.508 107.312 108.800 0.034 0.000 2.153 147 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.252 147 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.252 147 G C 0.828 175.743 174.900 0.025 0.000 0.994 147 G CA 1.447 46.565 45.100 0.030 0.000 0.698 147 G HN 1.448 nan 8.290 nan 0.000 0.521 148 R N -0.214 120.298 120.500 0.019 0.000 2.070 148 R HA 0.180 4.520 4.340 -0.000 0.000 0.233 148 R C 1.350 177.665 176.300 0.025 0.000 1.137 148 R CA 2.382 58.495 56.100 0.022 0.000 0.945 148 R CB -0.135 30.176 30.300 0.018 0.000 0.845 148 R HN 1.104 nan 8.270 nan 0.000 0.430 149 V N -4.247 115.672 119.914 0.008 0.000 3.206 149 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 149 V C -2.881 173.190 176.094 -0.039 0.000 1.257 149 V CA -2.791 59.509 62.300 -0.000 0.000 1.057 149 V CB 1.756 33.572 31.823 -0.011 0.000 1.075 149 V HN -0.031 nan 8.190 nan 0.000 0.443 150 P HA 0.438 nan 4.420 nan 0.000 0.272 150 P C -1.132 176.055 177.300 -0.188 0.000 1.230 150 P CA -0.176 62.875 63.100 -0.082 0.000 0.788 150 P CB 0.532 32.234 31.700 0.005 0.000 0.949 151 L N 3.431 124.557 121.223 -0.162 0.000 2.287 151 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 151 L C -0.897 175.863 176.870 -0.184 0.000 1.022 151 L CA -0.286 54.446 54.840 -0.179 0.000 0.814 151 L CB 0.240 42.217 42.059 -0.137 0.000 1.217 151 L HN 0.222 nan 8.230 nan 0.000 0.420 152 I N 4.801 125.217 120.570 -0.258 0.000 2.365 152 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 152 I C 0.917 177.014 176.117 -0.033 0.000 1.004 152 I CA -0.247 60.928 61.300 -0.209 0.000 1.311 152 I CB 1.329 39.056 38.000 -0.456 0.000 1.401 152 I HN 0.749 nan 8.210 nan 0.000 0.491 153 G N 5.171 113.987 108.800 0.026 0.000 2.461 153 G HA2 0.761 4.721 3.960 -0.000 0.000 0.329 153 G HA3 0.761 4.721 3.960 -0.000 0.000 0.329 153 G C -1.089 173.950 174.900 0.231 0.000 1.170 153 G CA -0.373 44.774 45.100 0.077 0.000 0.935 153 G HN 0.635 nan 8.290 nan 0.000 0.492 154 F N -1.512 118.461 119.950 0.038 0.000 2.779 154 F HA 0.874 5.400 4.527 -0.000 0.000 0.316 154 F C -0.553 175.351 175.800 0.173 0.000 1.164 154 F CA -0.996 57.104 58.000 0.166 0.000 0.924 154 F CB 1.311 40.542 39.000 0.386 0.000 1.348 154 F HN 1.074 nan 8.300 nan 0.000 0.467 155 A N 0.328 123.400 122.820 0.421 0.000 2.586 155 A HA 0.728 5.048 4.320 -0.000 0.000 0.291 155 A C -0.911 176.996 177.584 0.537 0.000 1.062 155 A CA -0.445 51.791 52.037 0.331 0.000 0.666 155 A CB 0.750 19.913 19.000 0.272 0.000 1.281 155 A HN 1.844 nan 8.150 nan 0.000 0.421 156 G N -0.167 108.874 108.800 0.401 0.000 2.448 156 G HA2 0.691 4.650 3.960 -0.000 0.000 0.285 156 G HA3 0.691 4.650 3.960 -0.000 0.000 0.285 156 G C 0.330 175.412 174.900 0.304 0.000 1.176 156 G CA 0.311 45.638 45.100 0.378 0.000 0.852 156 G HN 1.809 nan 8.290 nan 0.000 0.530 157 A N 2.719 125.716 122.820 0.295 0.000 2.366 157 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 157 A C -0.882 176.823 177.584 0.202 0.000 1.084 157 A CA -0.943 51.245 52.037 0.252 0.000 0.794 157 A CB 0.597 19.749 19.000 0.253 0.000 1.034 157 A HN 0.448 nan 8.150 nan 0.000 0.491 158 P HA -0.209 nan 4.420 nan 0.000 0.216 158 P C 1.547 178.916 177.300 0.114 0.000 1.157 158 P CA 1.840 65.009 63.100 0.116 0.000 0.880 158 P CB -0.170 31.588 31.700 0.096 0.000 0.791 159 W N 0.107 121.422 121.300 0.025 0.000 2.354 159 W HA -0.176 4.484 4.660 -0.000 0.000 0.315 159 W C 1.508 178.056 176.519 0.049 0.000 1.206 159 W CA 1.889 59.243 57.345 0.015 0.000 1.290 159 W CB -1.160 28.321 29.460 0.034 0.000 1.152 159 W HN -0.069 nan 8.180 nan 0.000 0.489 160 T N 2.393 116.859 114.554 -0.147 0.000 2.759 160 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 160 T C 1.963 176.596 174.700 -0.113 0.000 1.042 160 T CA 1.901 63.860 62.100 -0.235 0.000 1.140 160 T CB -0.575 68.297 68.868 0.006 0.000 0.864 160 T HN 0.157 nan 8.240 nan 0.000 0.455 161 L N 0.387 121.609 121.223 -0.002 0.000 2.093 161 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 161 L C 2.629 179.443 176.870 -0.093 0.000 1.085 161 L CA 1.178 56.048 54.840 0.051 0.000 0.755 161 L CB -0.521 41.562 42.059 0.039 0.000 0.904 161 L HN 0.345 nan 8.230 nan 0.000 0.435 162 M N 0.123 119.582 119.600 -0.235 0.000 2.117 162 M HA -0.208 4.271 4.480 -0.000 0.000 0.262 162 M C 2.402 178.397 176.300 -0.509 0.000 1.065 162 M CA 2.354 57.438 55.300 -0.361 0.000 1.114 162 M CB -0.230 32.184 32.600 -0.310 0.000 1.361 162 M HN 0.377 nan 8.290 nan 0.000 0.408 163 T N -1.630 112.507 114.554 -0.694 0.000 2.746 163 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 163 T C 1.524 175.963 174.700 -0.435 0.000 1.039 163 T CA 1.592 63.273 62.100 -0.699 0.000 1.142 163 T CB -1.153 67.230 68.868 -0.809 0.000 0.866 163 T HN 0.590 nan 8.240 nan 0.000 0.444 164 Y N 1.223 121.414 120.300 -0.182 0.000 2.242 164 Y HA 0.136 4.686 4.550 -0.000 0.000 0.291 164 Y C 2.814 178.657 175.900 -0.095 0.000 1.137 164 Y CA 1.145 59.240 58.100 -0.008 0.000 1.181 164 Y CB -0.422 38.123 38.460 0.141 0.000 0.989 164 Y HN 0.162 nan 8.280 nan 0.000 0.527 165 M N -1.411 118.069 119.600 -0.200 0.000 2.254 165 M HA -0.167 4.313 4.480 -0.000 0.000 0.265 165 M C 1.832 177.864 176.300 -0.446 0.000 1.066 165 M CA 1.072 56.056 55.300 -0.526 0.000 1.123 165 M CB -0.235 32.056 32.600 -0.515 0.000 1.388 165 M HN 0.080 nan 8.290 nan 0.000 0.425 166 V N -0.476 119.171 119.914 -0.445 0.000 2.500 166 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 166 V C 2.219 178.151 176.094 -0.270 0.000 1.039 166 V CA 1.239 63.251 62.300 -0.480 0.000 1.053 166 V CB -0.374 30.999 31.823 -0.750 0.000 0.695 166 V HN 0.327 nan 8.190 nan 0.000 0.463 167 E N 0.318 120.380 120.200 -0.231 0.000 2.152 167 E HA -0.002 4.347 4.350 -0.000 0.000 0.192 167 E C 1.991 178.568 176.600 -0.039 0.000 0.983 167 E CA 1.082 57.396 56.400 -0.142 0.000 0.818 167 E CB -0.172 29.409 29.700 -0.199 0.000 0.758 167 E HN 0.636 nan 8.360 nan 0.000 0.467 168 G N 0.257 109.080 108.800 0.038 0.000 2.175 168 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.244 168 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.244 168 G C 0.610 175.652 174.900 0.237 0.000 0.982 168 G CA 0.634 45.844 45.100 0.183 0.000 0.641 168 G HN 0.775 nan 8.290 nan 0.000 0.527 169 G N -1.432 107.480 108.800 0.186 0.000 2.399 169 G HA2 0.628 4.588 3.960 -0.000 0.000 0.256 169 G HA3 0.628 4.588 3.960 -0.000 0.000 0.256 169 G C 0.400 175.347 174.900 0.078 0.000 1.236 169 G CA 0.755 45.985 45.100 0.217 0.000 0.914 169 G HN 1.653 nan 8.290 nan 0.000 0.482 170 G N -0.801 108.048 108.800 0.083 0.000 2.634 170 G HA2 0.581 4.540 3.960 -0.000 0.000 0.255 170 G HA3 0.581 4.540 3.960 -0.000 0.000 0.255 170 G C 0.009 174.844 174.900 -0.108 0.000 1.205 170 G CA 1.070 46.160 45.100 -0.017 0.000 0.884 170 G HN 1.660 nan 8.290 nan 0.000 0.549 171 S N -2.009 113.581 115.700 -0.184 0.000 2.578 171 S HA 0.359 4.829 4.470 -0.000 0.000 0.285 171 S C 0.683 175.190 174.600 -0.155 0.000 1.126 171 S CA 0.240 58.337 58.200 -0.172 0.000 0.878 171 S CB 0.961 64.019 63.200 -0.237 0.000 1.091 171 S HN 1.307 nan 8.310 nan 0.000 0.450 172 S N 1.572 117.249 115.700 -0.039 0.000 2.558 172 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 172 S C 1.252 175.936 174.600 0.140 0.000 0.975 172 S CA 1.021 59.265 58.200 0.073 0.000 0.912 172 S CB -0.265 62.972 63.200 0.063 0.000 0.776 172 S HN 1.060 nan 8.310 nan 0.000 0.526 173 T N -3.000 111.563 114.554 0.015 0.000 2.966 173 T HA 0.305 4.654 4.350 -0.000 0.000 0.254 173 T C 0.672 175.351 174.700 -0.035 0.000 0.961 173 T CA 0.090 62.233 62.100 0.071 0.000 0.915 173 T CB -0.110 68.788 68.868 0.051 0.000 1.186 173 T HN 0.115 nan 8.240 nan 0.000 0.505 174 M N 0.831 120.293 119.600 -0.230 0.000 2.576 174 M HA -0.210 4.269 4.480 -0.000 0.000 0.200 174 M C 1.400 177.684 176.300 -0.026 0.000 0.487 174 M CA 0.726 55.892 55.300 -0.224 0.000 0.553 174 M CB -2.525 29.913 32.600 -0.270 0.000 2.042 174 M HN 0.621 nan 8.290 nan 0.000 0.758 175 A N -0.326 122.490 122.820 -0.006 0.000 1.908 175 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 175 A C 2.049 179.674 177.584 0.069 0.000 1.181 175 A CA 1.838 53.904 52.037 0.048 0.000 0.627 175 A CB -0.181 18.840 19.000 0.035 0.000 0.818 175 A HN 0.674 nan 8.150 nan 0.000 0.445 176 Q N -0.716 119.104 119.800 0.033 0.000 2.083 176 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 176 Q C 2.456 178.516 176.000 0.100 0.000 0.969 176 Q CA 1.517 57.362 55.803 0.071 0.000 0.838 176 Q CB -0.698 28.049 28.738 0.015 0.000 0.900 176 Q HN 0.653 nan 8.270 nan 0.000 0.436 177 A N 1.511 124.325 122.820 -0.011 0.000 1.898 177 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 177 A C 2.069 179.786 177.584 0.222 0.000 1.181 177 A CA 1.441 53.461 52.037 -0.028 0.000 0.620 177 A CB -0.277 18.587 19.000 -0.227 0.000 0.819 177 A HN 0.233 nan 8.150 nan 0.000 0.442 178 K N -0.849 119.693 120.400 0.237 0.000 2.211 178 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 178 K C 2.261 178.967 176.600 0.177 0.000 1.050 178 K CA 1.136 57.526 56.287 0.171 0.000 0.945 178 K CB -0.105 32.508 32.500 0.188 0.000 0.732 178 K HN 0.439 nan 8.250 nan 0.000 0.451 179 R N -0.100 120.532 120.500 0.220 0.000 2.115 179 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 179 R C 1.594 178.012 176.300 0.196 0.000 1.111 179 R CA 1.301 57.531 56.100 0.216 0.000 0.976 179 R CB -0.096 30.307 30.300 0.173 0.000 0.870 179 R HN 0.234 nan 8.270 nan 0.000 0.445 180 W N 0.902 122.184 121.300 -0.030 0.000 2.358 180 W HA -0.094 4.566 4.660 -0.000 0.000 0.303 180 W C 1.864 178.270 176.519 -0.189 0.000 1.208 180 W CA 1.133 58.430 57.345 -0.079 0.000 1.274 180 W CB -0.430 28.982 29.460 -0.080 0.000 1.138 180 W HN 0.058 nan 8.180 nan 0.000 0.515 181 L N -1.642 119.505 121.223 -0.127 0.000 2.042 181 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 181 L C 2.132 178.751 176.870 -0.419 0.000 1.076 181 L CA 1.557 55.989 54.840 -0.679 0.000 0.749 181 L CB -1.194 40.207 42.059 -1.096 0.000 0.893 181 L HN 0.054 nan 8.230 nan 0.000 0.432 182 Y N -0.455 119.784 120.300 -0.102 0.000 2.243 182 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 182 Y C 2.761 178.648 175.900 -0.022 0.000 1.124 182 Y CA 0.837 58.922 58.100 -0.025 0.000 1.159 182 Y CB 0.069 38.522 38.460 -0.013 0.000 1.008 182 Y HN 0.160 nan 8.280 nan 0.000 0.527 183 Q N -0.218 119.641 119.800 0.098 0.000 2.297 183 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 183 Q C 0.382 176.333 176.000 -0.082 0.000 0.931 183 Q CA 0.579 56.383 55.803 0.001 0.000 0.885 183 Q CB 0.373 29.088 28.738 -0.037 0.000 0.991 183 Q HN 0.324 nan 8.270 nan 0.000 0.498 184 R N 0.867 121.279 120.500 -0.146 0.000 2.886 184 R HA 0.180 4.520 4.340 -0.000 0.000 0.306 184 R C -2.094 174.160 176.300 -0.077 0.000 1.300 184 R CA -1.194 54.777 56.100 -0.214 0.000 1.441 184 R CB 0.714 30.665 30.300 -0.581 0.000 1.328 184 R HN 0.083 nan 8.270 nan 0.000 0.629 185 P HA -0.232 nan 4.420 nan 0.000 0.215 185 P C 0.900 178.336 177.300 0.226 0.000 1.153 185 P CA 1.351 64.552 63.100 0.167 0.000 0.853 185 P CB 0.427 32.288 31.700 0.268 0.000 0.788 186 Q N -0.192 119.717 119.800 0.182 0.000 2.020 186 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 186 Q C 2.479 178.588 176.000 0.182 0.000 0.982 186 Q CA 1.849 57.774 55.803 0.204 0.000 0.838 186 Q CB -0.683 28.123 28.738 0.114 0.000 0.899 186 Q HN 0.195 nan 8.270 nan 0.000 0.423 187 A N 0.370 123.241 122.820 0.085 0.000 1.972 187 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 187 A C 2.252 180.001 177.584 0.275 0.000 1.169 187 A CA 1.614 53.715 52.037 0.107 0.000 0.635 187 A CB -0.392 18.535 19.000 -0.122 0.000 0.810 187 A HN 0.237 nan 8.150 nan 0.000 0.446 188 S N -0.897 114.954 115.700 0.252 0.000 2.355 188 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 188 S C 1.919 176.627 174.600 0.180 0.000 1.031 188 S CA 1.141 59.492 58.200 0.251 0.000 0.993 188 S CB -0.523 62.691 63.200 0.022 0.000 0.859 188 S HN 0.711 nan 8.310 nan 0.000 0.453 189 H N 1.212 120.465 119.070 0.304 0.000 2.387 189 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 189 H C 2.355 177.769 175.328 0.143 0.000 1.090 189 H CA 1.311 57.516 56.048 0.262 0.000 1.332 189 H CB -0.381 29.547 29.762 0.277 0.000 1.386 189 H HN 0.477 nan 8.280 nan 0.000 0.516 190 Q N 0.219 120.173 119.800 0.256 0.000 2.050 190 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 190 Q C 2.341 178.405 176.000 0.106 0.000 0.980 190 Q CA 1.188 57.091 55.803 0.167 0.000 0.840 190 Q CB -0.046 28.781 28.738 0.148 0.000 0.898 190 Q HN 0.258 nan 8.270 nan 0.000 0.424 191 L N 0.630 121.916 121.223 0.106 0.000 2.046 191 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 191 L C 2.027 178.861 176.870 -0.061 0.000 1.077 191 L CA 1.572 56.426 54.840 0.024 0.000 0.747 191 L CB -0.496 41.567 42.059 0.006 0.000 0.896 191 L HN 0.280 nan 8.230 nan 0.000 0.432 192 L N -0.791 120.355 121.223 -0.129 0.000 2.131 192 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 192 L C 2.707 179.335 176.870 -0.404 0.000 1.092 192 L CA 1.181 55.782 54.840 -0.399 0.000 0.759 192 L CB -0.507 41.072 42.059 -0.801 0.000 0.903 192 L HN 0.280 nan 8.230 nan 0.000 0.435 193 R N 0.850 121.261 120.500 -0.148 0.000 2.090 193 R HA -0.055 4.284 4.340 -0.000 0.000 0.228 193 R C 2.038 178.375 176.300 0.061 0.000 1.110 193 R CA 1.412 57.560 56.100 0.079 0.000 0.973 193 R CB -0.523 29.885 30.300 0.180 0.000 0.869 193 R HN 0.234 nan 8.270 nan 0.000 0.440 194 I N 0.235 120.822 120.570 0.028 0.000 2.179 194 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 194 I C 1.985 178.113 176.117 0.018 0.000 1.088 194 I CA 1.284 62.599 61.300 0.025 0.000 1.357 194 I CB -0.225 37.780 38.000 0.008 0.000 1.051 194 I HN 0.163 nan 8.210 nan 0.000 0.409 195 L N -0.158 121.061 121.223 -0.008 0.000 2.046 195 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 195 L C 2.598 179.505 176.870 0.061 0.000 1.077 195 L CA 1.528 56.372 54.840 0.005 0.000 0.747 195 L CB -0.803 41.241 42.059 -0.025 0.000 0.896 195 L HN 0.254 nan 8.230 nan 0.000 0.432 196 T N -1.142 113.461 114.554 0.081 0.000 2.737 196 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 196 T C 1.363 176.143 174.700 0.133 0.000 1.038 196 T CA 1.432 63.623 62.100 0.151 0.000 1.144 196 T CB -0.246 68.771 68.868 0.249 0.000 0.866 196 T HN 0.282 nan 8.240 nan 0.000 0.434 197 D N 1.073 121.539 120.400 0.110 0.000 2.310 197 D HA 0.074 4.714 4.640 -0.000 0.000 0.212 197 D C 1.964 178.317 176.300 0.089 0.000 0.965 197 D CA 0.697 54.754 54.000 0.094 0.000 0.879 197 D CB -0.163 40.685 40.800 0.079 0.000 0.921 197 D HN 0.449 nan 8.370 nan 0.000 0.510 198 A N -0.241 122.631 122.820 0.085 0.000 1.973 198 A HA 0.121 4.441 4.320 -0.000 0.000 0.210 198 A C 2.179 179.847 177.584 0.140 0.000 1.200 198 A CA 0.025 52.110 52.037 0.080 0.000 0.707 198 A CB -0.312 18.707 19.000 0.032 0.000 0.862 198 A HN 0.131 nan 8.150 nan 0.000 0.461 199 L N -0.289 121.030 121.223 0.160 0.000 2.056 199 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 199 L C 2.496 179.495 176.870 0.215 0.000 1.078 199 L CA 0.915 55.895 54.840 0.233 0.000 0.749 199 L CB -0.519 41.667 42.059 0.211 0.000 0.901 199 L HN 0.227 nan 8.230 nan 0.000 0.433 200 V N 0.637 120.647 119.914 0.160 0.000 2.233 200 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 200 V C -0.210 175.955 176.094 0.118 0.000 1.050 200 V CA 2.351 64.724 62.300 0.121 0.000 1.010 200 V CB -1.826 30.056 31.823 0.099 0.000 0.637 200 V HN 0.377 nan 8.190 nan 0.000 0.444 201 P HA -0.194 nan 4.420 nan 0.000 0.220 201 P C 1.481 178.919 177.300 0.230 0.000 1.148 201 P CA 1.571 64.754 63.100 0.138 0.000 0.803 201 P CB -0.126 31.652 31.700 0.130 0.000 0.782 202 Y N 1.392 121.774 120.300 0.137 0.000 2.163 202 Y HA -0.104 4.445 4.550 -0.000 0.000 0.288 202 Y C 2.334 178.351 175.900 0.195 0.000 1.136 202 Y CA 1.141 59.373 58.100 0.221 0.000 1.147 202 Y CB -1.325 37.200 38.460 0.109 0.000 0.987 202 Y HN -0.250 nan 8.280 nan 0.000 0.509 203 L N -1.138 120.073 121.223 -0.020 0.000 2.083 203 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 203 L C 2.414 179.223 176.870 -0.101 0.000 1.083 203 L CA 1.055 55.809 54.840 -0.143 0.000 0.752 203 L CB -0.737 41.303 42.059 -0.032 0.000 0.899 203 L HN 0.070 nan 8.230 nan 0.000 0.433 204 V N 0.166 120.052 119.914 -0.046 0.000 2.343 204 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 204 V C 2.601 178.589 176.094 -0.177 0.000 1.051 204 V CA 2.026 64.283 62.300 -0.073 0.000 1.036 204 V CB -1.210 30.594 31.823 -0.032 0.000 0.654 204 V HN 0.578 nan 8.190 nan 0.000 0.451 205 G N -1.231 107.410 108.800 -0.266 0.000 2.432 205 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 205 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 205 G C 1.479 175.870 174.900 -0.848 0.000 1.135 205 G CA 0.620 45.252 45.100 -0.780 0.000 0.767 205 G HN 0.551 nan 8.290 nan 0.000 0.550 206 Q N -0.261 119.318 119.800 -0.369 0.000 2.119 206 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 206 Q C 2.797 178.702 176.000 -0.158 0.000 0.972 206 Q CA 1.111 56.816 55.803 -0.163 0.000 0.847 206 Q CB -0.123 28.517 28.738 -0.165 0.000 0.903 206 Q HN 0.429 nan 8.270 nan 0.000 0.433 207 V N 0.088 119.910 119.914 -0.154 0.000 2.379 207 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 207 V C 2.222 178.262 176.094 -0.089 0.000 1.044 207 V CA 1.134 63.374 62.300 -0.100 0.000 1.036 207 V CB -0.295 31.490 31.823 -0.063 0.000 0.664 207 V HN 0.152 nan 8.190 nan 0.000 0.453 208 V N 0.625 120.460 119.914 -0.132 0.000 2.392 208 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 208 V C 2.572 178.650 176.094 -0.028 0.000 1.059 208 V CA 2.033 64.278 62.300 -0.091 0.000 1.051 208 V CB -1.018 30.704 31.823 -0.168 0.000 0.658 208 V HN 0.565 nan 8.190 nan 0.000 0.455 209 A N -1.036 121.722 122.820 -0.103 0.000 2.206 209 A HA 0.366 4.686 4.320 -0.000 0.000 0.211 209 A C 1.905 179.505 177.584 0.027 0.000 1.158 209 A CA 1.319 53.369 52.037 0.022 0.000 0.761 209 A CB -0.207 18.802 19.000 0.015 0.000 0.801 209 A HN 1.072 nan 8.150 nan 0.000 0.473 210 G N -2.675 106.052 108.800 -0.122 0.000 2.273 210 G HA2 0.231 4.191 3.960 -0.000 0.000 0.162 210 G HA3 0.231 4.191 3.960 -0.000 0.000 0.162 210 G C 0.346 175.051 174.900 -0.324 0.000 1.006 210 G CA -0.046 44.774 45.100 -0.466 0.000 0.704 210 G HN 1.362 nan 8.290 nan 0.000 0.487 211 A N 0.268 122.985 122.820 -0.171 0.000 2.488 211 A HA 0.598 4.918 4.320 -0.000 0.000 0.249 211 A C 1.017 178.546 177.584 -0.091 0.000 1.083 211 A CA 1.016 52.981 52.037 -0.120 0.000 0.768 211 A CB 0.271 19.222 19.000 -0.082 0.000 1.017 211 A HN 0.463 nan 8.150 nan 0.000 0.496 212 Q N 0.437 120.194 119.800 -0.072 0.000 2.282 212 Q HA 0.445 4.785 4.340 -0.000 0.000 0.206 212 Q C 0.159 176.182 176.000 0.039 0.000 0.878 212 Q CA 0.683 56.480 55.803 -0.011 0.000 0.944 212 Q CB 0.524 29.258 28.738 -0.008 0.000 1.100 212 Q HN 0.916 nan 8.270 nan 0.000 0.509 213 A N 0.422 123.253 122.820 0.017 0.000 2.597 213 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 213 A C -1.962 175.635 177.584 0.020 0.000 1.057 213 A CA -0.669 51.390 52.037 0.036 0.000 0.674 213 A CB 1.080 20.180 19.000 0.167 0.000 1.278 213 A HN 0.138 nan 8.150 nan 0.000 0.416 214 L N 0.575 121.820 121.223 0.037 0.000 2.422 214 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 214 L C -0.436 176.511 176.870 0.129 0.000 0.984 214 L CA -0.433 54.452 54.840 0.075 0.000 0.819 214 L CB 2.386 44.478 42.059 0.056 0.000 1.330 214 L HN 0.883 nan 8.230 nan 0.000 0.410 215 Q N 2.510 122.418 119.800 0.180 0.000 2.321 215 Q HA 0.549 4.889 4.340 -0.000 0.000 0.270 215 Q C -1.804 174.318 176.000 0.203 0.000 1.032 215 Q CA -0.767 55.116 55.803 0.134 0.000 0.784 215 Q CB 2.448 31.188 28.738 0.003 0.000 1.264 215 Q HN 0.528 nan 8.270 nan 0.000 0.448 216 L N 4.668 125.991 121.223 0.168 0.000 2.265 216 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 216 L C -1.554 175.432 176.870 0.194 0.000 1.033 216 L CA 0.020 55.013 54.840 0.255 0.000 0.814 216 L CB 0.597 42.812 42.059 0.260 0.000 1.203 216 L HN 0.621 nan 8.230 nan 0.000 0.423 217 F N 3.469 123.617 119.950 0.330 0.000 2.375 217 F HA 0.280 4.807 4.527 -0.000 0.000 0.362 217 F C 0.664 176.617 175.800 0.255 0.000 1.129 217 F CA -0.302 57.910 58.000 0.353 0.000 1.154 217 F CB 0.854 40.072 39.000 0.364 0.000 1.205 217 F HN 0.471 nan 8.300 nan 0.000 0.513 218 E N 1.601 121.998 120.200 0.329 0.000 2.597 218 E HA 0.209 4.559 4.350 -0.000 0.000 0.235 218 E C 0.520 177.228 176.600 0.181 0.000 1.155 218 E CA -0.025 56.528 56.400 0.255 0.000 1.199 218 E CB 0.129 29.971 29.700 0.236 0.000 1.409 218 E HN 0.470 nan 8.360 nan 0.000 0.453 219 S N 0.794 116.623 115.700 0.215 0.000 2.447 219 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 219 S C 0.507 175.249 174.600 0.238 0.000 1.006 219 S CA 0.757 59.065 58.200 0.179 0.000 0.957 219 S CB -0.262 63.068 63.200 0.217 0.000 0.773 219 S HN 0.612 nan 8.310 nan 0.000 0.507 220 H N -0.214 119.016 119.070 0.266 0.000 2.490 220 H HA 0.467 5.023 4.556 -0.000 0.000 0.285 220 H C 1.495 177.202 175.328 0.632 0.000 1.127 220 H CA -0.109 56.170 56.048 0.385 0.000 0.993 220 H CB 0.268 30.110 29.762 0.132 0.000 1.653 220 H HN 0.344 nan 8.280 nan 0.000 0.557 221 A N 0.525 123.674 122.820 0.549 0.000 1.897 221 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 221 A C 2.569 180.430 177.584 0.462 0.000 1.181 221 A CA 1.318 53.679 52.037 0.541 0.000 0.620 221 A CB -0.849 18.326 19.000 0.292 0.000 0.821 221 A HN 0.559 nan 8.150 nan 0.000 0.443 222 G N -1.190 107.763 108.800 0.256 0.000 2.499 222 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 222 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 222 G C 1.341 176.288 174.900 0.078 0.000 1.109 222 G CA 1.072 46.273 45.100 0.169 0.000 0.749 222 G HN 0.745 nan 8.290 nan 0.000 0.568 223 H N -0.340 118.878 119.070 0.248 0.000 2.495 223 H HA 0.152 4.708 4.556 -0.000 0.000 0.287 223 H C 0.924 176.317 175.328 0.109 0.000 1.033 223 H CA 0.359 56.515 56.048 0.179 0.000 1.307 223 H CB 0.180 30.081 29.762 0.231 0.000 1.401 223 H HN 0.251 nan 8.280 nan 0.000 0.555 224 L N 0.437 121.776 121.223 0.193 0.000 2.343 224 L HA 0.390 4.729 4.340 -0.000 0.000 0.275 224 L C 1.160 177.879 176.870 -0.252 0.000 1.056 224 L CA -0.680 54.150 54.840 -0.017 0.000 0.804 224 L CB 1.615 43.636 42.059 -0.063 0.000 1.203 224 L HN 0.049 nan 8.230 nan 0.000 0.440 225 G N 1.034 109.632 108.800 -0.336 0.000 2.537 225 G HA2 0.376 4.336 3.960 -0.000 0.000 0.297 225 G HA3 0.376 4.336 3.960 -0.000 0.000 0.297 225 G C -2.145 172.344 174.900 -0.684 0.000 1.310 225 G CA -1.043 43.659 45.100 -0.664 0.000 1.027 225 G HN 0.394 nan 8.290 nan 0.000 0.505 226 P HA -0.149 nan 4.420 nan 0.000 0.214 226 P C 1.887 179.199 177.300 0.020 0.000 1.163 226 P CA 1.563 64.559 63.100 -0.173 0.000 0.889 226 P CB 0.138 31.777 31.700 -0.101 0.000 0.790 227 Q N -0.932 118.853 119.800 -0.025 0.000 2.061 227 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 227 Q C 2.259 178.285 176.000 0.044 0.000 0.984 227 Q CA 1.297 57.114 55.803 0.023 0.000 0.846 227 Q CB -0.767 27.985 28.738 0.023 0.000 0.902 227 Q HN 0.268 nan 8.270 nan 0.000 0.421 228 L N -0.576 120.662 121.223 0.024 0.000 2.093 228 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 228 L C 2.285 179.195 176.870 0.068 0.000 1.085 228 L CA 0.806 55.670 54.840 0.040 0.000 0.755 228 L CB -0.331 41.651 42.059 -0.130 0.000 0.904 228 L HN 0.237 nan 8.230 nan 0.000 0.435 229 F N 1.428 121.344 119.950 -0.056 0.000 2.102 229 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 229 F C 2.322 178.146 175.800 0.039 0.000 1.105 229 F CA 1.669 59.676 58.000 0.012 0.000 1.239 229 F CB -0.129 39.004 39.000 0.222 0.000 0.991 229 F HN 0.140 nan 8.300 nan 0.000 0.474 230 N N 0.332 119.179 118.700 0.244 0.000 2.381 230 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 230 N C 1.646 177.129 175.510 -0.045 0.000 1.025 230 N CA 0.937 54.056 53.050 0.115 0.000 0.888 230 N CB -0.277 38.283 38.487 0.122 0.000 0.965 230 N HN 0.385 nan 8.380 nan 0.000 0.438 231 K N -0.891 119.455 120.400 -0.091 0.000 2.128 231 K HA 0.134 4.453 4.320 -0.000 0.000 0.202 231 K C 0.771 177.119 176.600 -0.420 0.000 1.050 231 K CA 0.795 56.902 56.287 -0.300 0.000 0.966 231 K CB 0.174 32.435 32.500 -0.398 0.000 0.759 231 K HN 0.048 nan 8.250 nan 0.000 0.454 232 F N -1.407 118.523 119.950 -0.034 0.000 2.712 232 F HA 0.295 4.822 4.527 -0.000 0.000 0.297 232 F C 1.682 177.530 175.800 0.078 0.000 1.114 232 F CA 0.039 58.067 58.000 0.047 0.000 1.305 232 F CB 0.512 39.408 39.000 -0.173 0.000 1.086 232 F HN -0.018 nan 8.300 nan 0.000 0.599 233 A N -0.135 122.623 122.820 -0.103 0.000 1.938 233 A HA 0.114 4.434 4.320 -0.000 0.000 0.207 233 A C 1.818 179.220 177.584 -0.302 0.000 1.292 233 A CA 0.413 52.285 52.037 -0.275 0.000 0.700 233 A CB -0.933 17.543 19.000 -0.874 0.000 0.947 233 A HN 0.188 nan 8.150 nan 0.000 0.476 234 L N 0.894 121.786 121.223 -0.551 0.000 2.013 234 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 234 L C -0.896 175.915 176.870 -0.097 0.000 1.073 234 L CA 2.523 57.231 54.840 -0.219 0.000 0.753 234 L CB -1.124 40.920 42.059 -0.025 0.000 0.890 234 L HN 0.175 nan 8.230 nan 0.000 0.432 235 P HA -0.189 nan 4.420 nan 0.000 0.215 235 P C 1.059 178.145 177.300 -0.357 0.000 1.153 235 P CA 1.765 64.662 63.100 -0.338 0.000 0.853 235 P CB -0.168 31.174 31.700 -0.596 0.000 0.788 236 Y N -1.476 118.851 120.300 0.045 0.000 2.337 236 Y HA -0.010 4.539 4.550 -0.000 0.000 0.293 236 Y C 2.315 178.283 175.900 0.113 0.000 1.123 236 Y CA 0.484 58.635 58.100 0.086 0.000 1.201 236 Y CB -0.955 37.572 38.460 0.111 0.000 1.011 236 Y HN -0.122 nan 8.280 nan 0.000 0.545 237 I N -0.087 120.607 120.570 0.208 0.000 2.252 237 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 237 I C 2.299 178.598 176.117 0.304 0.000 1.102 237 I CA 1.359 62.796 61.300 0.229 0.000 1.385 237 I CB -0.293 37.782 38.000 0.124 0.000 1.064 237 I HN 0.172 nan 8.210 nan 0.000 0.414 238 R N 0.438 121.052 120.500 0.189 0.000 2.066 238 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 238 R C 2.014 178.379 176.300 0.107 0.000 1.131 238 R CA 1.422 57.621 56.100 0.164 0.000 0.955 238 R CB -0.312 30.030 30.300 0.071 0.000 0.851 238 R HN 0.333 nan 8.270 nan 0.000 0.432 239 D N 0.169 120.614 120.400 0.076 0.000 2.149 239 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 239 D C 1.917 178.276 176.300 0.098 0.000 0.990 239 D CA 1.148 55.189 54.000 0.068 0.000 0.839 239 D CB 0.079 40.920 40.800 0.069 0.000 0.948 239 D HN 0.001 nan 8.370 nan 0.000 0.460 240 V N 1.578 121.585 119.914 0.155 0.000 2.255 240 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 240 V C 2.617 178.750 176.094 0.065 0.000 1.051 240 V CA 2.001 64.392 62.300 0.152 0.000 1.018 240 V CB -0.805 31.158 31.823 0.234 0.000 0.641 240 V HN 0.184 nan 8.190 nan 0.000 0.445 241 A N -0.391 122.426 122.820 -0.005 0.000 1.902 241 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 241 A C 2.342 179.852 177.584 -0.124 0.000 1.181 241 A CA 2.291 54.185 52.037 -0.238 0.000 0.623 241 A CB -0.520 18.070 19.000 -0.683 0.000 0.818 241 A HN 0.553 nan 8.150 nan 0.000 0.443 242 K N -0.484 119.884 120.400 -0.053 0.000 2.002 242 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 242 K C 2.223 178.818 176.600 -0.009 0.000 1.048 242 K CA 1.828 58.100 56.287 -0.025 0.000 0.930 242 K CB -0.254 32.244 32.500 -0.003 0.000 0.714 242 K HN 0.619 nan 8.250 nan 0.000 0.438 243 Q N -0.015 119.792 119.800 0.011 0.000 2.167 243 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 243 Q C 2.094 178.104 176.000 0.017 0.000 0.970 243 Q CA 1.108 56.924 55.803 0.022 0.000 0.855 243 Q CB 0.202 28.966 28.738 0.043 0.000 0.911 243 Q HN 0.166 nan 8.270 nan 0.000 0.438 244 V N 1.205 121.125 119.914 0.009 0.000 2.379 244 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 244 V C 2.030 178.120 176.094 -0.007 0.000 1.044 244 V CA 1.680 63.981 62.300 0.003 0.000 1.036 244 V CB -0.337 31.484 31.823 -0.004 0.000 0.664 244 V HN 0.278 nan 8.190 nan 0.000 0.453 245 K N 0.284 120.673 120.400 -0.018 0.000 2.026 245 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 245 K C 2.317 178.918 176.600 0.002 0.000 1.048 245 K CA 1.564 57.847 56.287 -0.007 0.000 0.929 245 K CB -0.445 32.046 32.500 -0.015 0.000 0.713 245 K HN 0.466 nan 8.250 nan 0.000 0.439 246 A N 1.648 124.468 122.820 0.001 0.000 1.877 246 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 246 A C 2.071 179.658 177.584 0.006 0.000 1.186 246 A CA 1.375 53.414 52.037 0.004 0.000 0.620 246 A CB -0.410 18.594 19.000 0.006 0.000 0.822 246 A HN 0.212 nan 8.150 nan 0.000 0.443 247 R N -0.713 119.791 120.500 0.007 0.000 2.115 247 R HA 0.011 4.351 4.340 -0.000 0.000 0.230 247 R C 2.046 178.347 176.300 0.001 0.000 1.111 247 R CA 1.200 57.304 56.100 0.006 0.000 0.976 247 R CB -0.455 29.851 30.300 0.010 0.000 0.870 247 R HN 0.502 nan 8.270 nan 0.000 0.445 248 L N 0.175 121.398 121.223 0.000 0.000 2.056 248 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 248 L C 2.567 179.439 176.870 0.003 0.000 1.078 248 L CA 1.423 56.263 54.840 -0.000 0.000 0.749 248 L CB -0.299 41.763 42.059 0.005 0.000 0.901 248 L HN 0.152 nan 8.230 nan 0.000 0.433 249 R N 0.004 120.507 120.500 0.005 0.000 2.081 249 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 249 R C 2.067 178.368 176.300 0.001 0.000 1.131 249 R CA 1.379 57.481 56.100 0.003 0.000 0.960 249 R CB -0.295 30.007 30.300 0.003 0.000 0.856 249 R HN 0.436 nan 8.270 nan 0.000 0.436 250 E N 0.264 120.465 120.200 0.001 0.000 2.265 250 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 250 E C 1.419 178.019 176.600 0.000 0.000 0.996 250 E CA 0.914 57.315 56.400 0.001 0.000 0.832 250 E CB 0.083 29.785 29.700 0.003 0.000 0.756 250 E HN 0.345 nan 8.360 nan 0.000 0.491 251 A N 0.012 122.832 122.820 -0.001 0.000 2.275 251 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 251 A C 1.663 179.246 177.584 -0.002 0.000 1.201 251 A CA 0.638 52.673 52.037 -0.003 0.000 0.843 251 A CB -0.045 18.951 19.000 -0.008 0.000 0.873 251 A HN 0.294 nan 8.150 nan 0.000 0.492 252 G N -1.121 107.678 108.800 -0.001 0.000 2.159 252 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.256 252 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.256 252 G C 0.120 175.022 174.900 0.003 0.000 0.977 252 G CA 0.444 45.544 45.100 -0.000 0.000 0.652 252 G HN 0.439 nan 8.290 nan 0.000 0.531 253 L N 0.390 121.617 121.223 0.005 0.000 2.399 253 L HA 0.742 5.081 4.340 -0.000 0.000 0.265 253 L C 0.972 177.851 176.870 0.016 0.000 1.089 253 L CA -0.527 54.321 54.840 0.013 0.000 0.802 253 L CB 1.518 43.584 42.059 0.012 0.000 1.180 253 L HN 0.250 nan 8.230 nan 0.000 0.454 254 A N 2.436 125.271 122.820 0.025 0.000 2.309 254 A HA 0.580 4.900 4.320 -0.000 0.000 0.290 254 A C -2.263 175.359 177.584 0.063 0.000 1.206 254 A CA -1.267 50.788 52.037 0.030 0.000 0.850 254 A CB -0.250 18.763 19.000 0.023 0.000 1.118 254 A HN 0.427 nan 8.150 nan 0.000 0.523 255 P HA 0.239 nan 4.420 nan 0.000 0.268 255 P C -0.158 177.274 177.300 0.220 0.000 1.208 255 P CA -0.018 63.153 63.100 0.118 0.000 0.777 255 P CB 0.631 32.406 31.700 0.125 0.000 0.875 256 V N -0.730 119.281 119.914 0.162 0.000 2.850 256 V HA 0.688 4.807 4.120 -0.000 0.000 0.315 256 V C -2.467 173.618 176.094 -0.015 0.000 1.064 256 V CA -2.824 59.572 62.300 0.160 0.000 0.979 256 V CB 1.278 33.138 31.823 0.062 0.000 1.039 256 V HN 0.380 nan 8.190 nan 0.000 0.452 257 P HA 0.302 nan 4.420 nan 0.000 0.271 257 P C -0.889 176.233 177.300 -0.296 0.000 1.220 257 P CA 0.078 62.756 63.100 -0.704 0.000 0.768 257 P CB 0.668 31.707 31.700 -1.102 0.000 0.848 258 M N 3.510 122.977 119.600 -0.222 0.000 2.364 258 M HA 0.456 4.936 4.480 -0.000 0.000 0.334 258 M C 0.025 176.425 176.300 0.167 0.000 1.107 258 M CA -0.700 54.590 55.300 -0.015 0.000 0.988 258 M CB 1.682 34.222 32.600 -0.100 0.000 1.673 258 M HN 0.182 nan 8.290 nan 0.000 0.441 259 I N 1.040 121.749 120.570 0.233 0.000 2.441 259 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 259 I C 0.073 176.262 176.117 0.121 0.000 0.994 259 I CA -0.557 60.853 61.300 0.184 0.000 1.144 259 I CB 2.122 40.196 38.000 0.124 0.000 1.314 259 I HN 0.538 nan 8.210 nan 0.000 0.445 260 T N 6.153 120.663 114.554 -0.073 0.000 2.791 260 T HA 0.454 4.804 4.350 -0.000 0.000 0.288 260 T C -1.206 173.472 174.700 -0.036 0.000 0.999 260 T CA -0.355 61.570 62.100 -0.291 0.000 0.952 260 T CB 0.224 68.596 68.868 -0.826 0.000 0.938 260 T HN 0.320 nan 8.240 nan 0.000 0.444 261 F N 5.421 125.273 119.950 -0.162 0.000 2.402 261 F HA 0.723 5.250 4.527 -0.000 0.000 0.355 261 F C -0.392 175.407 175.800 -0.001 0.000 1.123 261 F CA -1.465 56.477 58.000 -0.096 0.000 1.021 261 F CB 0.880 39.775 39.000 -0.176 0.000 1.160 261 F HN 0.634 nan 8.300 nan 0.000 0.451 262 A N 7.241 129.788 122.820 -0.455 0.000 2.399 262 A HA 0.343 4.663 4.320 -0.000 0.000 0.327 262 A C -0.265 176.916 177.584 -0.671 0.000 1.367 262 A CA -0.844 50.939 52.037 -0.423 0.000 0.842 262 A CB 0.098 18.950 19.000 -0.247 0.000 1.142 262 A HN 0.770 nan 8.150 nan 0.000 0.495 263 K N 2.247 122.143 120.400 -0.841 0.000 2.451 263 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 263 K C -0.525 175.886 176.600 -0.314 0.000 1.020 263 K CA 0.291 56.203 56.287 -0.625 0.000 1.008 263 K CB 0.159 32.412 32.500 -0.411 0.000 0.917 263 K HN 0.693 nan 8.250 nan 0.000 0.478 264 D N 2.255 122.479 120.400 -0.293 0.000 2.945 264 D HA -0.149 4.491 4.640 -0.000 0.000 0.225 264 D C 0.185 176.364 176.300 -0.201 0.000 1.158 264 D CA 1.339 55.232 54.000 -0.179 0.000 0.805 264 D CB -1.132 39.599 40.800 -0.115 0.000 1.098 264 D HN 0.838 nan 8.370 nan 0.000 0.426 265 G N -0.482 108.054 108.800 -0.439 0.000 3.702 265 G HA2 0.222 4.181 3.960 -0.000 0.000 0.288 265 G HA3 0.222 4.181 3.960 -0.000 0.000 0.288 265 G C 1.031 175.336 174.900 -0.993 0.000 1.193 265 G CA 0.172 44.695 45.100 -0.962 0.000 0.952 265 G HN 0.585 nan 8.290 nan 0.000 0.544 266 H N -0.506 118.246 119.070 -0.531 0.000 2.394 266 H HA -0.233 4.323 4.556 -0.000 0.000 0.297 266 H C 1.870 177.014 175.328 -0.307 0.000 1.113 266 H CA 1.771 57.627 56.048 -0.320 0.000 1.277 266 H CB -0.682 28.985 29.762 -0.158 0.000 1.370 266 H HN 0.486 nan 8.280 nan 0.000 0.506 267 F N -0.171 119.214 119.950 -0.942 0.000 2.604 267 F HA 0.408 4.935 4.527 -0.000 0.000 0.298 267 F C 1.999 177.548 175.800 -0.420 0.000 1.131 267 F CA 0.243 57.888 58.000 -0.591 0.000 1.457 267 F CB -0.181 38.421 39.000 -0.665 0.000 1.095 267 F HN 0.340 nan 8.300 nan 0.000 0.574 268 A N 0.277 122.542 122.820 -0.925 0.000 2.508 268 A HA 0.397 4.717 4.320 -0.000 0.000 0.257 268 A C 1.766 179.115 177.584 -0.392 0.000 1.226 268 A CA -0.252 51.380 52.037 -0.676 0.000 0.947 268 A CB -0.727 17.464 19.000 -1.348 0.000 1.079 268 A HN 0.434 nan 8.150 nan 0.000 0.531 269 L N -0.383 120.645 121.223 -0.325 0.000 2.043 269 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 269 L C 2.500 179.319 176.870 -0.086 0.000 1.075 269 L CA 2.057 56.792 54.840 -0.175 0.000 0.752 269 L CB -0.330 41.655 42.059 -0.124 0.000 0.891 269 L HN 0.623 nan 8.230 nan 0.000 0.432 270 E N -0.022 120.137 120.200 -0.068 0.000 2.051 270 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 270 E C 2.057 178.656 176.600 -0.000 0.000 0.991 270 E CA 1.154 57.541 56.400 -0.022 0.000 0.799 270 E CB 0.199 29.892 29.700 -0.011 0.000 0.748 270 E HN 0.425 nan 8.360 nan 0.000 0.449 271 E N 0.631 120.831 120.200 0.000 0.000 2.072 271 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 271 E C 2.364 179.001 176.600 0.061 0.000 0.985 271 E CA 0.638 57.066 56.400 0.047 0.000 0.801 271 E CB -0.317 29.438 29.700 0.092 0.000 0.750 271 E HN 0.395 nan 8.360 nan 0.000 0.452 272 L N 0.695 121.935 121.223 0.029 0.000 2.131 272 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 272 L C 2.364 179.266 176.870 0.054 0.000 1.092 272 L CA 0.981 55.840 54.840 0.031 0.000 0.759 272 L CB -0.468 41.564 42.059 -0.044 0.000 0.903 272 L HN 0.054 nan 8.230 nan 0.000 0.435 273 A N -0.880 121.966 122.820 0.042 0.000 2.209 273 A HA -0.115 4.205 4.320 -0.000 0.000 0.212 273 A C 1.793 179.424 177.584 0.078 0.000 1.158 273 A CA 0.891 52.964 52.037 0.060 0.000 0.742 273 A CB -0.156 18.868 19.000 0.041 0.000 0.790 273 A HN 0.531 nan 8.150 nan 0.000 0.472 274 Q N -1.497 118.352 119.800 0.082 0.000 2.139 274 Q HA 0.385 4.725 4.340 -0.000 0.000 0.219 274 Q C 1.188 177.252 176.000 0.106 0.000 0.805 274 Q CA 0.332 56.184 55.803 0.081 0.000 1.024 274 Q CB 0.687 29.460 28.738 0.058 0.000 1.163 274 Q HN 0.523 nan 8.270 nan 0.000 0.485 275 A N 0.328 123.246 122.820 0.163 0.000 2.251 275 A HA 0.394 4.714 4.320 -0.000 0.000 0.209 275 A C 1.413 179.157 177.584 0.267 0.000 1.187 275 A CA 0.780 52.956 52.037 0.231 0.000 0.823 275 A CB -0.123 19.043 19.000 0.277 0.000 0.846 275 A HN 0.422 nan 8.150 nan 0.000 0.486 276 G N -2.284 106.626 108.800 0.183 0.000 2.131 276 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.201 276 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.201 276 G C -0.311 174.522 174.900 -0.111 0.000 1.000 276 G CA 0.093 45.210 45.100 0.028 0.000 0.680 276 G HN 0.373 nan 8.290 nan 0.000 0.514 277 Y N -0.238 120.077 120.300 0.025 0.000 2.409 277 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 277 Y C 1.298 177.183 175.900 -0.025 0.000 1.033 277 Y CA -0.921 57.178 58.100 -0.001 0.000 1.094 277 Y CB 1.568 40.037 38.460 0.014 0.000 1.210 277 Y HN 0.045 nan 8.280 nan 0.000 0.456 278 E N 0.911 121.123 120.200 0.021 0.000 2.152 278 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 278 E C -0.399 176.183 176.600 -0.030 0.000 0.983 278 E CA 0.766 57.127 56.400 -0.065 0.000 0.818 278 E CB 0.177 29.680 29.700 -0.327 0.000 0.758 278 E HN 0.296 nan 8.360 nan 0.000 0.467 279 V N 0.324 120.244 119.914 0.010 0.000 2.735 279 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 279 V C -0.596 175.541 176.094 0.071 0.000 1.061 279 V CA -1.032 61.281 62.300 0.021 0.000 0.913 279 V CB 2.370 34.179 31.823 -0.023 0.000 1.005 279 V HN -0.268 nan 8.190 nan 0.000 0.428 280 V N 2.743 122.698 119.914 0.068 0.000 2.376 280 V HA 0.649 4.768 4.120 -0.000 0.000 0.287 280 V C 0.685 176.843 176.094 0.107 0.000 1.015 280 V CA -0.338 62.000 62.300 0.063 0.000 0.834 280 V CB 1.599 33.452 31.823 0.049 0.000 1.001 280 V HN 1.023 nan 8.190 nan 0.000 0.428 281 G N 5.001 113.892 108.800 0.153 0.000 2.415 281 G HA2 0.633 4.593 3.960 -0.000 0.000 0.269 281 G HA3 0.633 4.593 3.960 -0.000 0.000 0.269 281 G C -0.791 174.321 174.900 0.353 0.000 1.209 281 G CA -0.342 44.908 45.100 0.250 0.000 0.835 281 G HN 0.583 nan 8.290 nan 0.000 0.534 282 L N 1.139 122.560 121.223 0.330 0.000 2.354 282 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 282 L C -0.281 176.816 176.870 0.379 0.000 1.005 282 L CA -1.211 53.801 54.840 0.287 0.000 0.819 282 L CB 2.306 44.511 42.059 0.243 0.000 1.311 282 L HN 0.726 nan 8.230 nan 0.000 0.423 283 D N -0.871 119.668 120.400 0.231 0.000 2.423 283 D HA 0.067 4.707 4.640 -0.000 0.000 0.255 283 D C 0.650 177.027 176.300 0.129 0.000 1.174 283 D CA -0.632 53.488 54.000 0.200 0.000 1.008 283 D CB 0.578 41.283 40.800 -0.158 0.000 1.101 283 D HN 0.627 nan 8.370 nan 0.000 0.516 284 W N -0.762 120.593 121.300 0.091 0.000 2.937 284 W HA 0.035 4.695 4.660 -0.000 0.000 0.245 284 W C 1.391 177.923 176.519 0.023 0.000 1.306 284 W CA 0.615 57.992 57.345 0.053 0.000 1.470 284 W CB -0.900 28.575 29.460 0.023 0.000 1.132 284 W HN 0.408 nan 8.180 nan 0.000 0.675 285 T N -1.626 112.604 114.554 -0.541 0.000 3.088 285 T HA 0.082 4.432 4.350 -0.000 0.000 0.259 285 T C 0.513 175.095 174.700 -0.196 0.000 1.122 285 T CA 0.199 62.066 62.100 -0.388 0.000 1.095 285 T CB -0.617 67.952 68.868 -0.498 0.000 0.930 285 T HN -0.070 nan 8.240 nan 0.000 0.508 286 V N 2.523 122.355 119.914 -0.137 0.000 2.406 286 V HA 0.670 4.790 4.120 -0.000 0.000 0.272 286 V C 0.792 176.838 176.094 -0.079 0.000 1.043 286 V CA -1.386 60.860 62.300 -0.090 0.000 0.915 286 V CB 0.350 32.140 31.823 -0.054 0.000 0.988 286 V HN 0.622 nan 8.190 nan 0.000 0.466 287 A N 7.114 129.873 122.820 -0.102 0.000 2.488 287 A HA 0.391 4.711 4.320 -0.000 0.000 0.249 287 A C -1.158 176.289 177.584 -0.228 0.000 1.083 287 A CA -0.825 51.128 52.037 -0.141 0.000 0.768 287 A CB 0.027 18.955 19.000 -0.121 0.000 1.017 287 A HN 0.719 nan 8.150 nan 0.000 0.496 288 P HA -0.218 nan 4.420 nan 0.000 0.215 288 P C 1.204 178.216 177.300 -0.481 0.000 1.163 288 P CA 1.803 64.414 63.100 -0.814 0.000 0.894 288 P CB 0.103 30.885 31.700 -1.529 0.000 0.791 289 K N -0.241 119.954 120.400 -0.342 0.000 2.057 289 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 289 K C 2.036 178.559 176.600 -0.128 0.000 1.049 289 K CA 1.411 57.580 56.287 -0.198 0.000 0.931 289 K CB -0.276 32.134 32.500 -0.150 0.000 0.714 289 K HN 0.180 nan 8.250 nan 0.000 0.440 290 K N 0.402 120.729 120.400 -0.122 0.000 2.097 290 K HA -0.058 4.261 4.320 -0.000 0.000 0.205 290 K C 2.227 178.790 176.600 -0.062 0.000 1.050 290 K CA 1.035 57.276 56.287 -0.078 0.000 0.938 290 K CB -0.077 32.380 32.500 -0.072 0.000 0.718 290 K HN 0.113 nan 8.250 nan 0.000 0.442 291 A N 1.588 124.362 122.820 -0.077 0.000 1.902 291 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 291 A C 2.113 179.692 177.584 -0.008 0.000 1.181 291 A CA 1.496 53.514 52.037 -0.032 0.000 0.623 291 A CB -0.374 18.622 19.000 -0.006 0.000 0.818 291 A HN 0.107 nan 8.150 nan 0.000 0.443 292 R N 0.330 120.815 120.500 -0.025 0.000 2.081 292 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 292 R C 1.950 178.253 176.300 0.004 0.000 1.131 292 R CA 2.042 58.146 56.100 0.008 0.000 0.960 292 R CB -0.505 29.789 30.300 -0.010 0.000 0.856 292 R HN 0.717 nan 8.270 nan 0.000 0.436 293 E N -0.873 119.318 120.200 -0.015 0.000 2.031 293 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 293 E C 2.161 178.759 176.600 -0.003 0.000 0.994 293 E CA 1.620 58.014 56.400 -0.010 0.000 0.800 293 E CB -0.219 29.469 29.700 -0.019 0.000 0.752 293 E HN 0.376 nan 8.360 nan 0.000 0.447 294 C N 0.407 119.703 119.300 -0.008 0.000 2.432 294 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 294 C C 2.919 177.910 174.990 0.001 0.000 1.249 294 C CA 0.975 59.989 59.018 -0.007 0.000 1.725 294 C CB -1.012 26.716 27.740 -0.019 0.000 2.028 294 C HN 0.442 nan 8.230 nan 0.000 0.477 295 V N -0.433 119.488 119.914 0.011 0.000 2.591 295 V HA 0.463 4.583 4.120 -0.000 0.000 0.249 295 V C 1.174 177.287 176.094 0.031 0.000 1.053 295 V CA 1.477 63.791 62.300 0.025 0.000 1.068 295 V CB -1.360 30.488 31.823 0.042 0.000 0.689 295 V HN 0.910 nan 8.190 nan 0.000 0.462 296 G N 1.451 110.269 108.800 0.030 0.000 2.416 296 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.203 296 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.203 296 G C 0.154 175.078 174.900 0.040 0.000 1.227 296 G CA 0.037 45.155 45.100 0.031 0.000 1.041 296 G HN 0.888 nan 8.290 nan 0.000 0.546 297 K N -1.325 119.098 120.400 0.039 0.000 2.447 297 K HA 0.426 4.746 4.320 -0.000 0.000 0.205 297 K C 1.401 178.028 176.600 0.046 0.000 1.059 297 K CA 0.815 57.128 56.287 0.044 0.000 1.065 297 K CB 0.856 33.375 32.500 0.031 0.000 0.885 297 K HN 0.343 nan 8.250 nan 0.000 0.545 298 T N 1.421 116.004 114.554 0.048 0.000 2.904 298 T HA 0.032 4.382 4.350 -0.000 0.000 0.243 298 T C 1.010 175.748 174.700 0.063 0.000 1.024 298 T CA 0.664 62.795 62.100 0.052 0.000 1.158 298 T CB 0.056 68.953 68.868 0.049 0.000 0.867 298 T HN 0.249 nan 8.240 nan 0.000 0.429 299 V N 1.638 121.590 119.914 0.064 0.000 3.051 299 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 299 V C 0.078 176.213 176.094 0.069 0.000 1.083 299 V CA -0.631 61.708 62.300 0.065 0.000 1.104 299 V CB 0.475 32.339 31.823 0.069 0.000 1.027 299 V HN 0.165 nan 8.190 nan 0.000 0.483 300 T N 4.648 119.232 114.554 0.051 0.000 2.882 300 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 300 T C -0.163 174.584 174.700 0.078 0.000 0.992 300 T CA -0.271 61.861 62.100 0.054 0.000 1.076 300 T CB 0.871 69.728 68.868 -0.018 0.000 0.961 300 T HN 0.608 nan 8.240 nan 0.000 0.490 301 L N 2.759 124.062 121.223 0.133 0.000 2.334 301 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 301 L C 0.137 177.085 176.870 0.130 0.000 1.036 301 L CA -0.729 54.213 54.840 0.169 0.000 0.807 301 L CB 1.647 43.880 42.059 0.290 0.000 1.231 301 L HN 0.541 nan 8.230 nan 0.000 0.438 302 Q N 1.265 121.125 119.800 0.100 0.000 2.356 302 Q HA 0.566 4.906 4.340 -0.000 0.000 0.270 302 Q C 0.077 176.087 176.000 0.016 0.000 1.058 302 Q CA 0.256 56.068 55.803 0.015 0.000 0.802 302 Q CB 2.205 30.958 28.738 0.026 0.000 1.303 302 Q HN 0.808 nan 8.270 nan 0.000 0.444 303 G N 3.560 112.312 108.800 -0.079 0.000 2.514 303 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.265 303 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.265 303 G C 0.195 175.189 174.900 0.156 0.000 1.150 303 G CA 0.718 45.801 45.100 -0.028 0.000 0.959 303 G HN 1.529 nan 8.290 nan 0.000 0.556 304 N N -2.805 116.017 118.700 0.203 0.000 2.949 304 N HA -0.174 4.566 4.740 -0.000 0.000 0.192 304 N C 0.360 176.028 175.510 0.264 0.000 0.979 304 N CA 1.694 54.929 53.050 0.309 0.000 1.027 304 N CB -1.450 37.309 38.487 0.452 0.000 0.992 304 N HN 1.821 nan 8.380 nan 0.000 0.567 305 L N 3.299 124.611 121.223 0.148 0.000 2.490 305 L HA 0.240 4.579 4.340 -0.000 0.000 0.274 305 L C 0.409 177.206 176.870 -0.121 0.000 1.201 305 L CA 0.407 55.258 54.840 0.019 0.000 0.869 305 L CB 0.216 42.214 42.059 -0.103 0.000 1.123 305 L HN 0.224 nan 8.230 nan 0.000 0.484 306 D N 7.091 127.391 120.400 -0.168 0.000 2.451 306 D HA 0.016 4.656 4.640 -0.000 0.000 0.254 306 D C -1.588 174.309 176.300 -0.672 0.000 1.204 306 D CA -1.423 52.223 54.000 -0.590 0.000 0.896 306 D CB 1.016 41.478 40.800 -0.562 0.000 1.136 306 D HN 0.385 nan 8.370 nan 0.000 0.499 307 P HA -0.174 nan 4.420 nan 0.000 0.217 307 P C 1.223 177.964 177.300 -0.932 0.000 1.148 307 P CA 0.791 63.357 63.100 -0.890 0.000 0.828 307 P CB -0.007 31.072 31.700 -1.036 0.000 0.783 308 C N -0.338 118.458 119.300 -0.840 0.000 2.437 308 C HA 0.114 4.574 4.460 -0.000 0.000 0.283 308 C C 3.015 177.761 174.990 -0.405 0.000 1.424 308 C CA 0.671 59.324 59.018 -0.609 0.000 1.782 308 C CB -1.951 25.688 27.740 -0.168 0.000 1.833 308 C HN 0.260 nan 8.230 nan 0.000 0.532 309 A N 0.613 123.200 122.820 -0.389 0.000 2.070 309 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 309 A C 1.964 179.419 177.584 -0.214 0.000 1.159 309 A CA 1.172 53.071 52.037 -0.229 0.000 0.656 309 A CB -0.518 18.354 19.000 -0.214 0.000 0.800 309 A HN 0.663 nan 8.150 nan 0.000 0.453 310 L N -1.788 119.210 121.223 -0.374 0.000 2.549 310 L HA -0.131 4.209 4.340 -0.000 0.000 0.229 310 L C 1.836 178.674 176.870 -0.053 0.000 1.158 310 L CA 0.721 55.397 54.840 -0.272 0.000 0.842 310 L CB -0.557 41.244 42.059 -0.429 0.000 0.952 310 L HN 0.543 nan 8.230 nan 0.000 0.452 311 Y N 0.215 120.505 120.300 -0.017 0.000 2.519 311 Y HA 0.115 4.665 4.550 -0.000 0.000 0.287 311 Y C 1.874 177.834 175.900 0.100 0.000 1.128 311 Y CA -0.398 57.721 58.100 0.031 0.000 1.282 311 Y CB 0.041 38.487 38.460 -0.023 0.000 1.027 311 Y HN 0.150 nan 8.280 nan 0.000 0.551 312 A N 0.649 123.584 122.820 0.191 0.000 2.327 312 A HA 0.278 4.598 4.320 -0.000 0.000 0.255 312 A C 0.649 178.281 177.584 0.080 0.000 1.099 312 A CA -0.102 52.001 52.037 0.109 0.000 0.801 312 A CB -0.102 18.917 19.000 0.032 0.000 1.062 312 A HN 0.313 nan 8.150 nan 0.000 0.496 313 S N -0.389 115.329 115.700 0.029 0.000 2.580 313 S HA 0.069 4.539 4.470 -0.000 0.000 0.266 313 S C 0.677 175.147 174.600 -0.217 0.000 1.354 313 S CA 0.504 58.675 58.200 -0.048 0.000 1.008 313 S CB 0.344 63.542 63.200 -0.003 0.000 0.898 313 S HN 0.687 nan 8.310 nan 0.000 0.555 314 E N 0.624 120.632 120.200 -0.321 0.000 2.118 314 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 314 E C 1.975 178.505 176.600 -0.117 0.000 0.992 314 E CA 1.469 57.702 56.400 -0.279 0.000 0.804 314 E CB -0.149 29.430 29.700 -0.203 0.000 0.741 314 E HN 0.906 nan 8.360 nan 0.000 0.458 315 E N 1.136 121.295 120.200 -0.068 0.000 2.077 315 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 315 E C 1.747 178.338 176.600 -0.014 0.000 0.989 315 E CA 1.112 57.499 56.400 -0.022 0.000 0.800 315 E CB 0.103 29.797 29.700 -0.009 0.000 0.746 315 E HN 0.281 nan 8.360 nan 0.000 0.452 316 E N 0.367 120.551 120.200 -0.027 0.000 2.106 316 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 316 E C 2.229 178.818 176.600 -0.018 0.000 0.984 316 E CA 1.075 57.465 56.400 -0.016 0.000 0.806 316 E CB -0.072 29.622 29.700 -0.011 0.000 0.750 316 E HN 0.390 nan 8.360 nan 0.000 0.458 317 I N 0.969 121.515 120.570 -0.040 0.000 2.286 317 I HA -0.187 3.982 4.170 -0.000 0.000 0.248 317 I C 2.541 178.677 176.117 0.031 0.000 1.115 317 I CA 1.118 62.405 61.300 -0.021 0.000 1.392 317 I CB -0.557 37.404 38.000 -0.064 0.000 1.065 317 I HN 0.171 nan 8.210 nan 0.000 0.418 318 G N 0.115 108.935 108.800 0.034 0.000 2.440 318 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 318 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 318 G C 1.600 176.541 174.900 0.068 0.000 1.154 318 G CA 0.407 45.573 45.100 0.110 0.000 0.767 318 G HN 0.279 nan 8.290 nan 0.000 0.552 319 Q N 0.039 119.846 119.800 0.011 0.000 2.079 319 Q HA 0.095 4.434 4.340 -0.000 0.000 0.200 319 Q C 2.815 178.785 176.000 -0.050 0.000 0.974 319 Q CA 0.634 56.410 55.803 -0.046 0.000 0.840 319 Q CB -0.427 28.297 28.738 -0.024 0.000 0.898 319 Q HN 0.499 nan 8.270 nan 0.000 0.430 320 L N -0.128 121.089 121.223 -0.010 0.000 2.083 320 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 320 L C 2.403 179.295 176.870 0.035 0.000 1.083 320 L CA 0.688 55.532 54.840 0.007 0.000 0.752 320 L CB -0.448 41.617 42.059 0.011 0.000 0.899 320 L HN 0.023 nan 8.230 nan 0.000 0.433 321 V N -0.026 119.924 119.914 0.059 0.000 2.358 321 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 321 V C 2.560 178.665 176.094 0.020 0.000 1.047 321 V CA 1.757 64.121 62.300 0.106 0.000 1.035 321 V CB -0.487 31.419 31.823 0.139 0.000 0.658 321 V HN 0.440 nan 8.190 nan 0.000 0.452 322 K N -0.036 120.262 120.400 -0.169 0.000 2.032 322 K HA -0.306 4.014 4.320 -0.000 0.000 0.209 322 K C 2.283 178.800 176.600 -0.137 0.000 1.048 322 K CA 2.130 58.196 56.287 -0.368 0.000 0.927 322 K CB -0.127 31.962 32.500 -0.686 0.000 0.712 322 K HN 0.384 nan 8.250 nan 0.000 0.441 323 Q N 0.879 120.628 119.800 -0.086 0.000 2.124 323 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 323 Q C 1.992 177.987 176.000 -0.008 0.000 0.977 323 Q CA 1.855 57.630 55.803 -0.045 0.000 0.850 323 Q CB -0.188 28.529 28.738 -0.036 0.000 0.901 323 Q HN 0.430 nan 8.270 nan 0.000 0.429 324 M N -0.974 118.657 119.600 0.051 0.000 2.086 324 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 324 M C 1.226 177.643 176.300 0.195 0.000 1.067 324 M CA 1.295 56.677 55.300 0.137 0.000 1.116 324 M CB -0.032 32.720 32.600 0.253 0.000 1.348 324 M HN 0.340 nan 8.290 nan 0.000 0.407 325 L N 0.770 122.100 121.223 0.178 0.000 2.083 325 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 325 L C 1.975 178.889 176.870 0.073 0.000 1.083 325 L CA 1.687 56.634 54.840 0.178 0.000 0.752 325 L CB -1.092 41.080 42.059 0.189 0.000 0.899 325 L HN 0.307 nan 8.230 nan 0.000 0.433 326 D N -0.435 119.977 120.400 0.019 0.000 2.117 326 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 326 D C 1.730 177.998 176.300 -0.053 0.000 0.987 326 D CA 1.188 55.177 54.000 -0.018 0.000 0.829 326 D CB -0.064 40.716 40.800 -0.033 0.000 0.961 326 D HN 0.312 nan 8.370 nan 0.000 0.460 327 D N -0.375 119.967 120.400 -0.097 0.000 2.117 327 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 327 D C 1.986 178.128 176.300 -0.262 0.000 0.982 327 D CA 0.551 54.431 54.000 -0.200 0.000 0.828 327 D CB -0.493 40.128 40.800 -0.299 0.000 0.967 327 D HN 0.241 nan 8.370 nan 0.000 0.464 328 F N 0.533 120.322 119.950 -0.267 0.000 2.206 328 F HA 0.138 4.665 4.527 -0.000 0.000 0.298 328 F C 1.703 177.344 175.800 -0.265 0.000 1.090 328 F CA 1.037 58.789 58.000 -0.413 0.000 1.323 328 F CB -0.079 38.283 39.000 -1.065 0.000 1.028 328 F HN 0.043 nan 8.300 nan 0.000 0.492 329 G N -0.111 108.683 108.800 -0.010 0.000 2.730 329 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 329 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 329 G C -2.105 172.765 174.900 -0.049 0.000 1.343 329 G CA -0.445 44.628 45.100 -0.045 0.000 0.826 329 G HN 0.049 nan 8.290 nan 0.000 0.582 330 P HA -0.024 nan 4.420 nan 0.000 0.229 330 P C 0.335 177.558 177.300 -0.129 0.000 1.160 330 P CA 1.011 64.008 63.100 -0.170 0.000 0.777 330 P CB 0.015 31.560 31.700 -0.259 0.000 0.814 331 H N 0.551 119.687 119.070 0.110 0.000 2.511 331 H HA 0.312 4.868 4.556 -0.000 0.000 0.346 331 H C 0.587 175.987 175.328 0.121 0.000 1.128 331 H CA -0.648 55.456 56.048 0.094 0.000 1.342 331 H CB 0.363 30.166 29.762 0.068 0.000 1.470 331 H HN -0.083 nan 8.280 nan 0.000 0.546 332 R N 0.262 120.893 120.500 0.219 0.000 3.109 332 R HA -0.254 4.086 4.340 -0.000 0.000 0.241 332 R C -1.275 175.141 176.300 0.194 0.000 0.882 332 R CA 0.638 56.831 56.100 0.154 0.000 0.604 332 R CB -1.657 28.727 30.300 0.140 0.000 1.040 332 R HN 0.520 nan 8.270 nan 0.000 0.480 333 Y N 0.095 120.379 120.300 -0.027 0.000 2.441 333 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 333 Y C -1.086 174.738 175.900 -0.127 0.000 1.061 333 Y CA -1.733 56.301 58.100 -0.110 0.000 1.032 333 Y CB 1.370 39.753 38.460 -0.128 0.000 1.266 333 Y HN 0.114 nan 8.280 nan 0.000 0.441 334 I N 5.815 126.056 120.570 -0.549 0.000 2.410 334 I HA 0.653 4.823 4.170 -0.000 0.000 0.286 334 I C -0.086 175.525 176.117 -0.842 0.000 1.009 334 I CA -1.021 59.967 61.300 -0.519 0.000 1.111 334 I CB 1.643 39.578 38.000 -0.109 0.000 1.262 334 I HN 0.842 nan 8.210 nan 0.000 0.443 335 A N 5.744 128.032 122.820 -0.886 0.000 2.407 335 A HA 0.620 4.939 4.320 -0.000 0.000 0.248 335 A C -0.124 177.301 177.584 -0.265 0.000 1.082 335 A CA 0.131 51.807 52.037 -0.601 0.000 0.785 335 A CB 0.595 19.334 19.000 -0.435 0.000 1.020 335 A HN 0.799 nan 8.150 nan 0.000 0.489 336 N N -0.155 118.491 118.700 -0.090 0.000 3.465 336 N HA 0.287 5.027 4.740 -0.000 0.000 0.244 336 N C -1.387 174.068 175.510 -0.092 0.000 1.454 336 N CA -0.553 52.388 53.050 -0.182 0.000 0.865 336 N CB 0.305 38.445 38.487 -0.578 0.000 1.439 336 N HN 0.471 nan 8.380 nan 0.000 0.480 337 L N -0.031 120.999 121.223 -0.322 0.000 2.448 337 L HA 0.494 4.833 4.340 -0.000 0.000 0.258 337 L C 1.870 178.666 176.870 -0.122 0.000 1.104 337 L CA -0.279 54.359 54.840 -0.336 0.000 0.800 337 L CB 0.606 42.358 42.059 -0.512 0.000 1.241 337 L HN 0.825 nan 8.230 nan 0.000 0.472 338 G N -2.138 106.701 108.800 0.065 0.000 2.712 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.212 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.212 338 G C 0.356 175.601 174.900 0.573 0.000 1.142 338 G CA 0.391 45.738 45.100 0.411 0.000 0.789 338 G HN 0.696 nan 8.290 nan 0.000 0.535 339 H N -2.469 116.695 119.070 0.157 0.000 2.887 339 H HA 0.379 4.935 4.556 -0.000 0.000 0.290 339 H C -0.036 175.258 175.328 -0.058 0.000 1.429 339 H CA -0.743 55.429 56.048 0.206 0.000 1.137 339 H CB 0.916 30.970 29.762 0.486 0.000 1.824 339 H HN 0.138 nan 8.280 nan 0.000 0.520 340 G N 1.187 109.775 108.800 -0.352 0.000 2.554 340 G HA2 0.291 4.251 3.960 -0.000 0.000 0.238 340 G HA3 0.291 4.251 3.960 -0.000 0.000 0.238 340 G C -0.057 174.670 174.900 -0.288 0.000 1.259 340 G CA -0.489 44.417 45.100 -0.323 0.000 0.843 340 G HN 0.433 nan 8.290 nan 0.000 0.582 341 L N 0.465 121.485 121.223 -0.337 0.000 2.483 341 L HA 0.089 4.429 4.340 -0.000 0.000 0.276 341 L C 0.150 176.952 176.870 -0.113 0.000 1.213 341 L CA 0.142 54.723 54.840 -0.431 0.000 0.843 341 L CB 0.293 41.975 42.059 -0.627 0.000 1.107 341 L HN 0.476 nan 8.230 nan 0.000 0.487 342 Y N 2.144 122.289 120.300 -0.259 0.000 2.352 342 Y HA 0.156 4.706 4.550 -0.000 0.000 0.326 342 Y C -1.321 174.556 175.900 -0.038 0.000 1.166 342 Y CA -2.163 55.867 58.100 -0.117 0.000 1.182 342 Y CB 0.923 39.338 38.460 -0.074 0.000 1.216 342 Y HN 0.502 nan 8.280 nan 0.000 0.474 343 P HA -0.210 nan 4.420 nan 0.000 0.217 343 P C 0.492 177.885 177.300 0.154 0.000 1.148 343 P CA 1.749 64.930 63.100 0.135 0.000 0.828 343 P CB 0.107 31.858 31.700 0.084 0.000 0.783 344 D N -2.459 118.049 120.400 0.181 0.000 2.342 344 D HA 0.022 4.661 4.640 -0.000 0.000 0.221 344 D C 0.438 176.861 176.300 0.205 0.000 1.101 344 D CA 0.051 54.157 54.000 0.176 0.000 0.837 344 D CB -0.674 40.223 40.800 0.163 0.000 0.938 344 D HN 0.162 nan 8.370 nan 0.000 0.508 345 M N 0.668 120.363 119.600 0.158 0.000 2.250 345 M HA 0.118 4.598 4.480 -0.000 0.000 0.344 345 M C 0.071 176.418 176.300 0.079 0.000 1.150 345 M CA -0.490 54.833 55.300 0.038 0.000 1.147 345 M CB 1.061 33.531 32.600 -0.217 0.000 1.498 345 M HN -0.223 nan 8.290 nan 0.000 0.461 346 D N 3.143 123.527 120.400 -0.026 0.000 2.317 346 D HA 0.176 4.816 4.640 -0.000 0.000 0.252 346 D C -1.908 174.467 176.300 0.126 0.000 1.174 346 D CA -1.984 52.003 54.000 -0.022 0.000 0.866 346 D CB 1.321 41.926 40.800 -0.326 0.000 1.127 346 D HN 0.197 nan 8.370 nan 0.000 0.467 347 P HA -0.145 nan 4.420 nan 0.000 0.217 347 P C 0.903 178.442 177.300 0.398 0.000 1.148 347 P CA 0.946 64.325 63.100 0.464 0.000 0.828 347 P CB 0.375 32.295 31.700 0.367 0.000 0.783 348 E N -1.602 118.770 120.200 0.287 0.000 2.150 348 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 348 E C 1.789 178.561 176.600 0.288 0.000 0.985 348 E CA 1.212 57.788 56.400 0.292 0.000 0.814 348 E CB -0.775 29.077 29.700 0.254 0.000 0.752 348 E HN 0.463 nan 8.360 nan 0.000 0.466 349 H N -0.275 118.810 119.070 0.024 0.000 2.470 349 H HA 0.020 4.576 4.556 -0.000 0.000 0.289 349 H C 2.122 177.377 175.328 -0.121 0.000 1.033 349 H CA 0.534 56.556 56.048 -0.042 0.000 1.331 349 H CB -0.161 29.563 29.762 -0.063 0.000 1.414 349 H HN -0.062 nan 8.280 nan 0.000 0.545 350 V N -0.206 119.654 119.914 -0.090 0.000 2.453 350 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 350 V C 2.601 178.405 176.094 -0.484 0.000 1.048 350 V CA 1.766 63.847 62.300 -0.366 0.000 1.049 350 V CB -0.995 30.475 31.823 -0.588 0.000 0.672 350 V HN 0.570 nan 8.190 nan 0.000 0.457 351 G N -0.197 108.348 108.800 -0.425 0.000 2.422 351 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.218 351 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.218 351 G C 1.760 176.623 174.900 -0.062 0.000 1.146 351 G CA 1.013 46.020 45.100 -0.154 0.000 0.769 351 G HN 0.590 nan 8.290 nan 0.000 0.547 352 A N 0.430 123.230 122.820 -0.033 0.000 1.933 352 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 352 A C 2.139 179.698 177.584 -0.042 0.000 1.175 352 A CA 1.590 53.603 52.037 -0.040 0.000 0.628 352 A CB -0.528 18.427 19.000 -0.075 0.000 0.814 352 A HN 0.422 nan 8.150 nan 0.000 0.444 353 F N 0.904 120.736 119.950 -0.196 0.000 2.102 353 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 353 F C 2.198 177.870 175.800 -0.213 0.000 1.105 353 F CA 1.946 59.827 58.000 -0.199 0.000 1.239 353 F CB -0.579 38.268 39.000 -0.254 0.000 0.991 353 F HN 0.021 nan 8.300 nan 0.000 0.474 354 V N 0.767 120.431 119.914 -0.418 0.000 2.295 354 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 354 V C 2.140 177.904 176.094 -0.551 0.000 1.049 354 V CA 2.295 64.257 62.300 -0.563 0.000 1.024 354 V CB -0.797 30.844 31.823 -0.303 0.000 0.648 354 V HN 0.271 nan 8.190 nan 0.000 0.447 355 D N 0.367 120.603 120.400 -0.275 0.000 2.144 355 D HA -0.094 4.545 4.640 -0.000 0.000 0.199 355 D C 2.203 178.394 176.300 -0.181 0.000 0.984 355 D CA 1.570 55.474 54.000 -0.160 0.000 0.834 355 D CB -0.382 40.380 40.800 -0.064 0.000 0.955 355 D HN 0.438 nan 8.370 nan 0.000 0.465 356 A N 0.531 123.238 122.820 -0.187 0.000 1.902 356 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 356 A C 2.495 180.023 177.584 -0.094 0.000 1.181 356 A CA 1.152 53.125 52.037 -0.107 0.000 0.623 356 A CB -0.734 18.279 19.000 0.022 0.000 0.818 356 A HN 0.140 nan 8.150 nan 0.000 0.443 357 V N -0.215 119.537 119.914 -0.270 0.000 2.295 357 V HA -0.324 3.795 4.120 -0.000 0.000 0.246 357 V C 2.302 178.376 176.094 -0.032 0.000 1.049 357 V CA 2.402 64.573 62.300 -0.216 0.000 1.024 357 V CB -1.225 30.306 31.823 -0.487 0.000 0.648 357 V HN 0.747 nan 8.190 nan 0.000 0.447 358 H N -0.205 118.804 119.070 -0.101 0.000 2.321 358 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 358 H C 2.449 177.722 175.328 -0.091 0.000 1.087 358 H CA 1.712 57.709 56.048 -0.085 0.000 1.319 358 H CB 0.038 29.692 29.762 -0.180 0.000 1.379 358 H HN 0.334 nan 8.280 nan 0.000 0.501 359 K N 0.413 120.796 120.400 -0.028 0.000 1.991 359 K HA -0.206 4.113 4.320 -0.000 0.000 0.212 359 K C 1.934 178.449 176.600 -0.142 0.000 1.049 359 K CA 1.698 57.893 56.287 -0.154 0.000 0.932 359 K CB -0.063 32.244 32.500 -0.322 0.000 0.717 359 K HN 0.417 nan 8.250 nan 0.000 0.441 360 H N 0.217 119.303 119.070 0.026 0.000 2.423 360 H HA -0.055 4.501 4.556 -0.000 0.000 0.297 360 H C 2.425 177.787 175.328 0.057 0.000 1.075 360 H CA 1.614 57.683 56.048 0.034 0.000 1.342 360 H CB -0.217 29.562 29.762 0.027 0.000 1.395 360 H HN 0.432 nan 8.280 nan 0.000 0.530 361 S N 0.822 116.630 115.700 0.179 0.000 2.423 361 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 361 S C 2.092 176.774 174.600 0.137 0.000 1.014 361 S CA 0.564 58.863 58.200 0.165 0.000 0.965 361 S CB -0.051 63.264 63.200 0.191 0.000 0.785 361 S HN 0.325 nan 8.310 nan 0.000 0.495 362 R N 0.675 121.246 120.500 0.119 0.000 2.075 362 R HA 0.265 4.605 4.340 -0.000 0.000 0.226 362 R C 2.300 178.641 176.300 0.069 0.000 1.114 362 R CA 1.097 57.251 56.100 0.090 0.000 0.972 362 R CB -0.515 29.817 30.300 0.054 0.000 0.869 362 R HN 0.386 nan 8.270 nan 0.000 0.437 363 L N 0.528 121.794 121.223 0.071 0.000 2.141 363 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 363 L C 2.194 179.108 176.870 0.074 0.000 1.094 363 L CA 0.552 55.434 54.840 0.071 0.000 0.763 363 L CB -0.268 41.850 42.059 0.098 0.000 0.908 363 L HN 0.174 nan 8.230 nan 0.000 0.437 364 L N -0.443 120.831 121.223 0.085 0.000 2.376 364 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 364 L C 2.400 179.296 176.870 0.043 0.000 1.133 364 L CA 1.510 56.388 54.840 0.062 0.000 0.816 364 L CB -0.378 41.722 42.059 0.069 0.000 0.933 364 L HN 0.090 nan 8.230 nan 0.000 0.449 365 R N -1.886 118.645 120.500 0.052 0.000 2.142 365 R HA 0.124 4.464 4.340 -0.000 0.000 0.204 365 R C 0.861 177.188 176.300 0.045 0.000 1.059 365 R CA 0.005 56.133 56.100 0.047 0.000 1.055 365 R CB 0.070 30.405 30.300 0.058 0.000 0.976 365 R HN 0.246 nan 8.270 nan 0.000 0.483 366 Q N 0.000 119.827 119.800 0.045 0.000 2.315 366 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 366 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 366 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 366 Q HN 0.000 nan 8.270 nan 0.000 0.481