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 1glf_1_Z DATA FIRST_RESID 3 DATA SEQUENCE KKYIVALDQG TTSSRAVVMD HDANIISVSQ REFEQIYPKP GWVEHDPMEI DATA SEQUENCE WATQSSTLVE VLAKADISSD QIAAIGITNQ RETTIVWEKE TGKPIYNAIV DATA SEQUENCE WQCRRTAEIC EHLKRDGLED YIRSNTGLVI DPYFSGTKVK WILDHVEGSR DATA SEQUENCE ERARRGELLF GTVDTWLIWK MTQGRVHVTD YTNASRTMLF NIHTLDWDDK DATA SEQUENCE MLEVLDIPRE MLPEVRRSSE VYGQTNIGGK GGTRIPISGI AGDQQAALFG DATA SEQUENCE QLCVKEGMAK NTYGTGCFML MNTGEKAVKS ENGLLTTIAC GPTGEVNYAL DATA SEQUENCE EGAVFMAGAS IQWLRDEMKL INDAYDSEYF ATKVQNTNGV YVVPAFTGLG DATA SEQUENCE APYWDPYARG AIFGLTRGVN ANHIIRATLE SIAYQTRDVL EAMQADSGIR DATA SEQUENCE LHALRVDGGA VANNFLMQFQ SDILGTRVER PEVREVTALG AAYLAGLAVG DATA SEQUENCE FWQNLDELQE KAVIEREFRP GIETTERNYR YAGWKKAVKR AMAWEEHD 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.590 176.600 -0.017 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 3 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 4 K N 0.242 120.572 120.400 -0.117 0.000 2.387 4 K HA 0.266 4.584 4.320 -0.003 0.000 0.197 4 K C -0.376 175.960 176.600 -0.442 0.000 1.127 4 K CA 0.709 56.759 56.287 -0.395 0.000 0.950 4 K CB 0.452 32.470 32.500 -0.803 0.000 1.017 4 K HN 0.038 nan 8.250 nan 0.000 0.519 5 Y N -0.387 119.964 120.300 0.085 0.000 2.605 5 Y HA 0.467 5.016 4.550 -0.001 0.000 0.343 5 Y C -0.084 175.571 175.900 -0.409 0.000 1.036 5 Y CA -1.479 56.565 58.100 -0.094 0.000 1.065 5 Y CB 1.618 40.060 38.460 -0.030 0.000 1.288 5 Y HN -0.205 nan 8.280 nan 0.000 0.481 6 I N 0.994 121.390 120.570 -0.290 0.000 2.740 6 I HA 0.697 4.865 4.170 -0.003 0.000 0.303 6 I C -1.775 174.306 176.117 -0.060 0.000 1.044 6 I CA -1.019 60.101 61.300 -0.300 0.000 1.064 6 I CB 1.960 39.630 38.000 -0.550 0.000 1.249 6 I HN 0.393 nan 8.210 nan 0.000 0.433 7 V N 6.753 126.647 119.914 -0.033 0.000 2.357 7 V HA 0.602 4.720 4.120 -0.003 0.000 0.284 7 V C 0.527 176.634 176.094 0.021 0.000 1.018 7 V CA -0.399 61.899 62.300 -0.003 0.000 0.841 7 V CB 1.160 32.979 31.823 -0.007 0.000 0.991 7 V HN 0.874 nan 8.190 nan 0.000 0.437 8 A N 5.884 128.723 122.820 0.031 0.000 2.295 8 A HA 0.892 5.210 4.320 -0.003 0.000 0.318 8 A C -1.078 176.521 177.584 0.026 0.000 1.134 8 A CA -0.472 51.588 52.037 0.038 0.000 0.827 8 A CB 0.967 19.992 19.000 0.043 0.000 1.136 8 A HN 0.623 nan 8.150 nan 0.000 0.493 9 L N 1.560 122.802 121.223 0.032 0.000 2.381 9 L HA 0.477 4.815 4.340 -0.003 0.000 0.274 9 L C -1.010 175.882 176.870 0.037 0.000 0.988 9 L CA -0.100 54.757 54.840 0.028 0.000 0.824 9 L CB 1.935 44.012 42.059 0.030 0.000 1.263 9 L HN 0.723 nan 8.230 nan 0.000 0.410 10 D N 2.909 123.334 120.400 0.042 0.000 2.454 10 D HA 0.159 4.797 4.640 -0.003 0.000 0.247 10 D C -0.805 175.549 176.300 0.090 0.000 1.129 10 D CA -0.253 53.783 54.000 0.060 0.000 0.877 10 D CB 1.264 42.098 40.800 0.057 0.000 1.082 10 D HN 0.263 nan 8.370 nan 0.000 0.537 11 Q N 2.721 122.582 119.800 0.101 0.000 2.673 11 Q HA 0.378 4.716 4.340 -0.003 0.000 0.224 11 Q C -0.002 176.122 176.000 0.206 0.000 1.226 11 Q CA -0.546 55.342 55.803 0.141 0.000 1.019 11 Q CB 0.635 29.436 28.738 0.106 0.000 1.312 11 Q HN 0.597 nan 8.270 nan 0.000 0.566 12 G N 1.028 109.982 108.800 0.256 0.000 2.562 12 G HA2 0.198 4.156 3.960 -0.003 0.000 0.275 12 G HA3 0.198 4.156 3.960 -0.003 0.000 0.275 12 G C 0.815 175.983 174.900 0.445 0.000 1.196 12 G CA -0.182 45.085 45.100 0.278 0.000 0.908 12 G HN 0.498 nan 8.290 nan 0.000 0.524 13 T N 0.132 114.926 114.554 0.400 0.000 2.759 13 T HA -0.131 4.217 4.350 -0.003 0.000 0.269 13 T C 2.322 177.121 174.700 0.165 0.000 1.042 13 T CA 2.119 64.507 62.100 0.480 0.000 1.140 13 T CB -0.169 69.019 68.868 0.533 0.000 0.864 13 T HN 0.479 nan 8.240 nan 0.000 0.455 14 T N 0.921 115.404 114.554 -0.119 0.000 3.018 14 T HA 0.202 4.550 4.350 -0.003 0.000 0.246 14 T C 0.836 175.075 174.700 -0.769 0.000 1.026 14 T CA 0.139 61.902 62.100 -0.561 0.000 1.081 14 T CB 0.265 69.026 68.868 -0.178 0.000 0.970 14 T HN 0.497 nan 8.240 nan 0.000 0.475 15 S N 0.546 116.156 115.700 -0.149 0.000 2.570 15 S HA 0.715 5.184 4.470 -0.003 0.000 0.286 15 S C -0.818 174.043 174.600 0.434 0.000 1.099 15 S CA -0.791 57.504 58.200 0.158 0.000 0.913 15 S CB 2.182 65.427 63.200 0.076 0.000 1.085 15 S HN 0.013 nan 8.310 nan 0.000 0.480 16 S N 1.139 117.079 115.700 0.400 0.000 2.541 16 S HA 0.734 5.202 4.470 -0.003 0.000 0.283 16 S C -0.280 174.385 174.600 0.109 0.000 1.196 16 S CA -0.803 57.518 58.200 0.201 0.000 1.062 16 S CB 0.621 63.865 63.200 0.074 0.000 1.009 16 S HN 0.688 nan 8.310 nan 0.000 0.502 17 R N 0.807 121.349 120.500 0.070 0.000 2.774 17 R HA 0.815 5.153 4.340 -0.003 0.000 0.272 17 R C -1.446 174.863 176.300 0.014 0.000 1.000 17 R CA -0.685 55.439 56.100 0.040 0.000 0.906 17 R CB 1.788 32.118 30.300 0.050 0.000 1.227 17 R HN 0.646 nan 8.270 nan 0.000 0.468 18 A N 1.175 123.995 122.820 0.001 0.000 2.446 18 A HA 0.574 4.892 4.320 -0.003 0.000 0.282 18 A C -1.197 176.380 177.584 -0.011 0.000 1.102 18 A CA -0.644 51.387 52.037 -0.010 0.000 0.737 18 A CB 0.993 19.976 19.000 -0.029 0.000 1.212 18 A HN 0.335 nan 8.150 nan 0.000 0.434 19 V N 1.666 121.578 119.914 -0.004 0.000 2.630 19 V HA 0.664 4.782 4.120 -0.003 0.000 0.305 19 V C -0.083 176.006 176.094 -0.008 0.000 1.046 19 V CA -0.729 61.569 62.300 -0.004 0.000 0.934 19 V CB 1.670 33.498 31.823 0.008 0.000 1.003 19 V HN 0.614 nan 8.190 nan 0.000 0.451 20 V N 4.510 124.412 119.914 -0.021 0.000 2.407 20 V HA 0.527 4.645 4.120 -0.003 0.000 0.291 20 V C -0.197 175.911 176.094 0.023 0.000 1.018 20 V CA -0.303 61.973 62.300 -0.040 0.000 0.842 20 V CB 1.292 33.024 31.823 -0.151 0.000 0.996 20 V HN 0.864 nan 8.190 nan 0.000 0.426 21 M N 4.239 123.905 119.600 0.110 0.000 2.598 21 M HA 0.549 5.027 4.480 -0.003 0.000 0.317 21 M C -0.201 176.316 176.300 0.363 0.000 1.201 21 M CA -0.279 55.156 55.300 0.225 0.000 0.971 21 M CB 1.730 34.519 32.600 0.314 0.000 1.657 21 M HN 0.875 nan 8.290 nan 0.000 0.470 22 D N -1.134 119.521 120.400 0.424 0.000 2.588 22 D HA 0.133 4.771 4.640 -0.003 0.000 0.268 22 D C 0.567 177.251 176.300 0.639 0.000 1.176 22 D CA -0.185 54.139 54.000 0.541 0.000 1.080 22 D CB 0.027 41.106 40.800 0.465 0.000 1.186 22 D HN 0.745 nan 8.370 nan 0.000 0.619 23 H N -1.400 117.964 119.070 0.490 0.000 2.462 23 H HA -0.030 4.524 4.556 -0.003 0.000 0.292 23 H C 1.030 176.636 175.328 0.462 0.000 1.049 23 H CA 1.498 57.769 56.048 0.372 0.000 1.334 23 H CB 0.128 29.741 29.762 -0.248 0.000 1.404 23 H HN 0.348 nan 8.280 nan 0.000 0.544 24 D N 0.027 120.631 120.400 0.339 0.000 2.371 24 D HA -0.029 4.609 4.640 -0.003 0.000 0.221 24 D C 0.440 176.868 176.300 0.212 0.000 0.986 24 D CA 0.969 55.106 54.000 0.230 0.000 0.899 24 D CB -0.028 40.889 40.800 0.195 0.000 0.902 24 D HN 0.598 nan 8.370 nan 0.000 0.530 25 A N 0.632 123.657 122.820 0.341 0.000 3.256 25 A HA -0.172 4.146 4.320 -0.003 0.000 0.244 25 A C -0.535 177.179 177.584 0.217 0.000 1.350 25 A CA 0.075 52.298 52.037 0.309 0.000 0.831 25 A CB -2.065 17.015 19.000 0.132 0.000 1.046 25 A HN 0.261 nan 8.150 nan 0.000 0.602 26 N N 0.604 119.439 118.700 0.225 0.000 2.372 26 N HA 0.561 5.299 4.740 -0.003 0.000 0.291 26 N C -0.056 175.539 175.510 0.142 0.000 1.024 26 N CA -0.574 52.571 53.050 0.157 0.000 0.873 26 N CB 1.059 39.632 38.487 0.143 0.000 1.206 26 N HN 0.356 nan 8.380 nan 0.000 0.486 27 I N 2.983 123.609 120.570 0.092 0.000 2.483 27 I HA 0.014 4.182 4.170 -0.003 0.000 0.291 27 I C 1.070 177.215 176.117 0.046 0.000 1.112 27 I CA -0.157 61.179 61.300 0.061 0.000 1.350 27 I CB -0.145 37.877 38.000 0.037 0.000 1.419 27 I HN 0.392 nan 8.210 nan 0.000 0.523 28 I N 3.899 124.489 120.570 0.033 0.000 2.585 28 I HA 0.001 4.170 4.170 -0.003 0.000 0.254 28 I C 1.177 177.280 176.117 -0.025 0.000 1.129 28 I CA 0.769 62.072 61.300 0.005 0.000 1.455 28 I CB -0.223 37.755 38.000 -0.038 0.000 1.111 28 I HN 0.665 nan 8.210 nan 0.000 0.433 29 S N -0.683 114.994 115.700 -0.038 0.000 2.547 29 S HA 0.749 5.217 4.470 -0.003 0.000 0.270 29 S C -1.312 173.267 174.600 -0.034 0.000 1.150 29 S CA -0.529 57.645 58.200 -0.043 0.000 0.850 29 S CB 1.272 64.429 63.200 -0.071 0.000 1.118 29 S HN -0.173 nan 8.310 nan 0.000 0.461 30 V N 1.621 121.519 119.914 -0.027 0.000 3.007 30 V HA 0.927 5.045 4.120 -0.003 0.000 0.311 30 V C -0.425 175.658 176.094 -0.019 0.000 1.120 30 V CA -0.785 61.504 62.300 -0.019 0.000 0.980 30 V CB 1.745 33.562 31.823 -0.009 0.000 1.033 30 V HN 0.904 nan 8.190 nan 0.000 0.429 31 S N 1.984 117.676 115.700 -0.014 0.000 2.668 31 S HA 0.550 5.018 4.470 -0.003 0.000 0.277 31 S C -1.388 173.212 174.600 -0.000 0.000 1.170 31 S CA -0.548 57.645 58.200 -0.013 0.000 0.994 31 S CB 1.592 64.778 63.200 -0.024 0.000 1.051 31 S HN 0.738 nan 8.310 nan 0.000 0.484 32 Q N 2.325 122.130 119.800 0.007 0.000 2.365 32 Q HA 0.592 4.930 4.340 -0.003 0.000 0.269 32 Q C -0.966 175.050 176.000 0.027 0.000 1.061 32 Q CA -0.791 55.027 55.803 0.025 0.000 0.816 32 Q CB 2.505 31.257 28.738 0.023 0.000 1.325 32 Q HN 0.682 nan 8.270 nan 0.000 0.446 33 R N 0.721 121.253 120.500 0.054 0.000 2.584 33 R HA 0.315 4.653 4.340 -0.003 0.000 0.276 33 R C -1.262 175.109 176.300 0.117 0.000 1.046 33 R CA -0.215 55.924 56.100 0.065 0.000 0.906 33 R CB 1.821 32.151 30.300 0.050 0.000 1.215 33 R HN 0.533 nan 8.270 nan 0.000 0.449 34 E N 2.849 123.097 120.200 0.079 0.000 2.222 34 E HA 0.471 4.819 4.350 -0.003 0.000 0.267 34 E C -1.139 175.526 176.600 0.110 0.000 0.963 34 E CA -0.720 55.699 56.400 0.032 0.000 0.837 34 E CB 1.315 30.984 29.700 -0.052 0.000 1.183 34 E HN 0.392 nan 8.360 nan 0.000 0.403 35 F N -1.291 118.623 119.950 -0.061 0.000 2.599 35 F HA 0.415 4.939 4.527 -0.005 0.000 0.311 35 F C -0.205 175.506 175.800 -0.149 0.000 1.076 35 F CA -1.381 56.561 58.000 -0.096 0.000 0.937 35 F CB 0.556 39.495 39.000 -0.102 0.000 1.282 35 F HN 0.277 nan 8.300 nan 0.000 0.460 36 E N 1.562 121.763 120.200 0.001 0.000 2.529 36 E HA 0.040 4.389 4.350 -0.003 0.000 0.259 36 E C -0.956 175.513 176.600 -0.217 0.000 0.966 36 E CA 0.028 56.375 56.400 -0.088 0.000 0.937 36 E CB 0.523 30.206 29.700 -0.028 0.000 0.923 36 E HN 0.523 nan 8.360 nan 0.000 0.468 37 Q N 4.309 123.937 119.800 -0.286 0.000 2.348 37 Q HA 0.350 4.688 4.340 -0.003 0.000 0.265 37 Q C -0.537 175.055 176.000 -0.681 0.000 0.998 37 Q CA -0.521 54.989 55.803 -0.487 0.000 0.831 37 Q CB 1.350 29.819 28.738 -0.449 0.000 1.251 37 Q HN 0.524 nan 8.270 nan 0.000 0.456 38 I N 2.829 123.053 120.570 -0.578 0.000 2.336 38 I HA 0.222 4.390 4.170 -0.003 0.000 0.292 38 I C -0.761 175.094 176.117 -0.436 0.000 0.991 38 I CA -0.754 60.301 61.300 -0.409 0.000 1.227 38 I CB 0.587 38.506 38.000 -0.135 0.000 1.366 38 I HN 0.432 nan 8.210 nan 0.000 0.466 39 Y N 6.768 127.109 120.300 0.070 0.000 2.748 39 Y HA 0.315 4.862 4.550 -0.004 0.000 0.359 39 Y C -1.662 174.284 175.900 0.077 0.000 1.030 39 Y CA -2.308 55.845 58.100 0.088 0.000 1.169 39 Y CB -0.241 38.256 38.460 0.061 0.000 1.127 39 Y HN 0.482 nan 8.280 nan 0.000 0.644 40 P HA -0.252 nan 4.420 nan 0.000 0.220 40 P C 0.028 177.331 177.300 0.006 0.000 1.155 40 P CA 1.799 64.999 63.100 0.168 0.000 0.880 40 P CB 0.580 32.508 31.700 0.380 0.000 0.790 41 K N -3.857 116.516 120.400 -0.045 0.000 2.672 41 K HA 0.372 4.690 4.320 -0.003 0.000 0.295 41 K C -3.484 173.023 176.600 -0.155 0.000 1.042 41 K CA -1.977 54.163 56.287 -0.245 0.000 0.869 41 K CB 0.671 32.852 32.500 -0.531 0.000 1.541 41 K HN -0.350 nan 8.250 nan 0.000 0.396 42 P HA 0.103 nan 4.420 nan 0.000 0.265 42 P C 0.437 177.770 177.300 0.055 0.000 1.222 42 P CA 1.457 64.539 63.100 -0.030 0.000 0.767 42 P CB 0.329 32.022 31.700 -0.012 0.000 0.801 43 G N 1.423 110.336 108.800 0.188 0.000 2.201 43 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.212 43 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.212 43 G C -0.734 174.435 174.900 0.449 0.000 0.994 43 G CA -0.728 44.547 45.100 0.291 0.000 0.644 43 G HN 0.317 nan 8.290 nan 0.000 0.508 44 W N 0.394 121.702 121.300 0.013 0.000 2.520 44 W HA 0.728 5.385 4.660 -0.004 0.000 0.323 44 W C -0.107 176.449 176.519 0.061 0.000 1.062 44 W CA -1.269 56.065 57.345 -0.018 0.000 1.215 44 W CB 1.827 31.283 29.460 -0.006 0.000 1.340 44 W HN 0.331 nan 8.180 nan 0.000 0.516 45 V N 2.674 122.668 119.914 0.134 0.000 2.610 45 V HA 0.364 4.482 4.120 -0.003 0.000 0.298 45 V C -0.362 175.686 176.094 -0.078 0.000 1.067 45 V CA -1.233 61.077 62.300 0.017 0.000 0.894 45 V CB 1.307 33.103 31.823 -0.045 0.000 1.015 45 V HN 0.499 nan 8.190 nan 0.000 0.432 46 E N 2.450 122.634 120.200 -0.027 0.000 2.299 46 E HA 0.791 5.139 4.350 -0.003 0.000 0.260 46 E C -1.395 175.342 176.600 0.229 0.000 0.944 46 E CA -0.963 55.443 56.400 0.009 0.000 0.815 46 E CB 2.017 31.723 29.700 0.011 0.000 1.252 46 E HN 0.758 nan 8.360 nan 0.000 0.418 47 H N -0.375 118.651 119.070 -0.073 0.000 2.980 47 H HA 0.257 4.812 4.556 -0.002 0.000 0.367 47 H C -1.389 173.887 175.328 -0.086 0.000 1.206 47 H CA -1.025 55.007 56.048 -0.026 0.000 1.126 47 H CB 1.325 31.118 29.762 0.051 0.000 1.838 47 H HN 0.324 nan 8.280 nan 0.000 0.552 48 D N 1.887 122.336 120.400 0.083 0.000 2.313 48 D HA 0.204 4.842 4.640 -0.003 0.000 0.239 48 D C -1.703 174.559 176.300 -0.064 0.000 1.142 48 D CA -2.270 51.715 54.000 -0.024 0.000 0.847 48 D CB 1.553 42.344 40.800 -0.014 0.000 1.082 48 D HN 0.111 nan 8.370 nan 0.000 0.480 49 P HA -0.123 nan 4.420 nan 0.000 0.217 49 P C 1.678 178.988 177.300 0.017 0.000 1.150 49 P CA 1.096 63.977 63.100 -0.365 0.000 0.832 49 P CB 0.168 31.404 31.700 -0.772 0.000 0.787 50 M N -0.852 118.799 119.600 0.086 0.000 2.254 50 M HA -0.097 4.382 4.480 -0.003 0.000 0.265 50 M C 2.059 178.479 176.300 0.199 0.000 1.066 50 M CA 1.397 56.857 55.300 0.267 0.000 1.123 50 M CB -1.346 31.372 32.600 0.196 0.000 1.388 50 M HN 0.085 nan 8.290 nan 0.000 0.425 51 E N 0.610 120.849 120.200 0.065 0.000 2.204 51 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 51 E C 1.990 178.524 176.600 -0.109 0.000 0.989 51 E CA 0.700 57.097 56.400 -0.005 0.000 0.824 51 E CB 0.160 29.855 29.700 -0.009 0.000 0.756 51 E HN 0.457 nan 8.360 nan 0.000 0.477 52 I N 0.400 120.894 120.570 -0.127 0.000 2.202 52 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 52 I C 2.477 178.578 176.117 -0.026 0.000 1.091 52 I CA 1.046 62.195 61.300 -0.252 0.000 1.368 52 I CB -0.843 37.080 38.000 -0.129 0.000 1.058 52 I HN 0.419 nan 8.210 nan 0.000 0.410 53 W N 2.717 124.059 121.300 0.070 0.000 2.354 53 W HA -0.261 4.399 4.660 0.001 0.000 0.315 53 W C 2.643 179.155 176.519 -0.013 0.000 1.206 53 W CA 1.808 59.191 57.345 0.063 0.000 1.290 53 W CB -0.087 29.439 29.460 0.109 0.000 1.152 53 W HN 0.127 nan 8.180 nan 0.000 0.489 54 A N 1.375 124.055 122.820 -0.234 0.000 1.859 54 A HA -0.373 3.945 4.320 -0.003 0.000 0.218 54 A C 1.997 179.385 177.584 -0.327 0.000 1.209 54 A CA 3.943 55.806 52.037 -0.290 0.000 0.639 54 A CB -1.704 17.250 19.000 -0.076 0.000 0.835 54 A HN 0.505 nan 8.150 nan 0.000 0.450 55 T N -2.871 111.550 114.554 -0.222 0.000 2.821 55 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 55 T C 1.933 176.506 174.700 -0.212 0.000 1.046 55 T CA 1.757 63.758 62.100 -0.165 0.000 1.139 55 T CB -0.378 68.452 68.868 -0.063 0.000 0.871 55 T HN 0.440 nan 8.240 nan 0.000 0.454 56 Q N 1.772 121.401 119.800 -0.284 0.000 2.124 56 Q HA -0.057 4.281 4.340 -0.003 0.000 0.202 56 Q C 2.350 178.120 176.000 -0.383 0.000 0.977 56 Q CA 1.957 57.600 55.803 -0.267 0.000 0.850 56 Q CB -0.561 28.073 28.738 -0.175 0.000 0.901 56 Q HN 0.719 nan 8.270 nan 0.000 0.429 57 S N -0.248 115.050 115.700 -0.670 0.000 2.368 57 S HA -0.144 4.324 4.470 -0.003 0.000 0.224 57 S C 2.052 176.466 174.600 -0.310 0.000 1.029 57 S CA 1.023 58.867 58.200 -0.593 0.000 0.988 57 S CB -0.614 62.109 63.200 -0.795 0.000 0.838 57 S HN 0.542 nan 8.310 nan 0.000 0.462 58 S N 2.515 118.054 115.700 -0.269 0.000 2.370 58 S HA -0.177 4.291 4.470 -0.003 0.000 0.226 58 S C 2.010 176.542 174.600 -0.114 0.000 1.033 58 S CA 1.727 59.833 58.200 -0.156 0.000 1.011 58 S CB -1.530 61.596 63.200 -0.125 0.000 0.852 58 S HN 0.609 nan 8.310 nan 0.000 0.457 59 T N 3.594 118.079 114.554 -0.115 0.000 2.580 59 T HA -0.124 4.224 4.350 -0.003 0.000 0.265 59 T C 1.769 176.426 174.700 -0.072 0.000 1.063 59 T CA 1.532 63.586 62.100 -0.076 0.000 1.170 59 T CB -0.858 67.972 68.868 -0.064 0.000 0.863 59 T HN 0.289 nan 8.240 nan 0.000 0.418 60 L N 1.523 122.694 121.223 -0.086 0.000 2.013 60 L HA -0.095 4.243 4.340 -0.003 0.000 0.212 60 L C 2.445 179.278 176.870 -0.062 0.000 1.073 60 L CA 1.632 56.431 54.840 -0.068 0.000 0.753 60 L CB -0.910 41.101 42.059 -0.080 0.000 0.890 60 L HN 0.149 nan 8.230 nan 0.000 0.432 61 V N -0.419 119.450 119.914 -0.074 0.000 2.626 61 V HA -0.224 3.894 4.120 -0.003 0.000 0.252 61 V C 2.618 178.681 176.094 -0.051 0.000 1.067 61 V CA 1.894 64.159 62.300 -0.058 0.000 1.081 61 V CB -0.665 31.120 31.823 -0.064 0.000 0.686 61 V HN 0.557 nan 8.190 nan 0.000 0.468 62 E N 0.123 120.290 120.200 -0.056 0.000 2.122 62 E HA -0.104 4.244 4.350 -0.003 0.000 0.190 62 E C 2.113 178.686 176.600 -0.046 0.000 0.977 62 E CA 1.114 57.486 56.400 -0.047 0.000 0.820 62 E CB 0.253 29.926 29.700 -0.045 0.000 0.770 62 E HN 0.554 nan 8.360 nan 0.000 0.462 63 V N 1.219 121.103 119.914 -0.050 0.000 2.626 63 V HA -0.197 3.921 4.120 -0.003 0.000 0.252 63 V C 2.375 178.427 176.094 -0.071 0.000 1.067 63 V CA 0.968 63.234 62.300 -0.056 0.000 1.081 63 V CB -0.518 31.270 31.823 -0.059 0.000 0.686 63 V HN 0.240 nan 8.190 nan 0.000 0.468 64 L N 0.168 121.351 121.223 -0.066 0.000 2.049 64 L HA -0.018 4.320 4.340 -0.003 0.000 0.203 64 L C 2.881 179.716 176.870 -0.059 0.000 1.074 64 L CA 1.435 56.232 54.840 -0.072 0.000 0.749 64 L CB -0.836 41.194 42.059 -0.049 0.000 0.907 64 L HN 0.360 nan 8.230 nan 0.000 0.439 65 A N 0.461 123.255 122.820 -0.042 0.000 1.852 65 A HA -0.334 3.984 4.320 -0.003 0.000 0.217 65 A C 2.297 179.862 177.584 -0.032 0.000 1.215 65 A CA 2.403 54.422 52.037 -0.031 0.000 0.641 65 A CB -0.811 18.173 19.000 -0.026 0.000 0.838 65 A HN 0.314 nan 8.150 nan 0.000 0.450 66 K N -0.797 119.582 120.400 -0.035 0.000 2.044 66 K HA -0.272 4.046 4.320 -0.003 0.000 0.224 66 K C 1.922 178.497 176.600 -0.042 0.000 1.056 66 K CA 2.053 58.319 56.287 -0.035 0.000 0.962 66 K CB -0.420 32.057 32.500 -0.039 0.000 0.730 66 K HN 0.464 nan 8.250 nan 0.000 0.453 67 A N 0.593 123.374 122.820 -0.064 0.000 2.235 67 A HA -0.059 4.259 4.320 -0.003 0.000 0.208 67 A C 0.101 177.645 177.584 -0.066 0.000 1.172 67 A CA 1.077 53.066 52.037 -0.081 0.000 0.786 67 A CB -0.129 18.792 19.000 -0.133 0.000 0.804 67 A HN 0.668 nan 8.150 nan 0.000 0.479 68 D N -1.505 118.868 120.400 -0.045 0.000 2.778 68 D HA -0.132 4.506 4.640 -0.003 0.000 0.246 68 D C -0.718 175.576 176.300 -0.011 0.000 1.107 68 D CA 0.666 54.655 54.000 -0.018 0.000 0.732 68 D CB -1.626 39.173 40.800 -0.001 0.000 1.055 68 D HN 0.445 nan 8.370 nan 0.000 0.429 69 I N 0.977 121.528 120.570 -0.031 0.000 2.465 69 I HA 0.289 4.457 4.170 -0.003 0.000 0.291 69 I C 0.438 176.568 176.117 0.021 0.000 1.014 69 I CA -0.609 60.685 61.300 -0.009 0.000 1.093 69 I CB 1.902 39.830 38.000 -0.120 0.000 1.267 69 I HN 0.031 nan 8.210 nan 0.000 0.431 70 S N 3.187 118.924 115.700 0.060 0.000 2.562 70 S HA 0.200 4.668 4.470 -0.003 0.000 0.275 70 S C 1.176 175.808 174.600 0.053 0.000 1.281 70 S CA -0.816 57.413 58.200 0.047 0.000 1.045 70 S CB 1.518 64.747 63.200 0.049 0.000 0.962 70 S HN 0.688 nan 8.310 nan 0.000 0.503 71 S N 2.257 117.977 115.700 0.033 0.000 2.389 71 S HA -0.231 4.237 4.470 -0.003 0.000 0.231 71 S C 1.506 176.128 174.600 0.036 0.000 1.052 71 S CA 1.913 60.131 58.200 0.029 0.000 1.053 71 S CB -0.614 62.596 63.200 0.018 0.000 0.886 71 S HN 0.902 nan 8.310 nan 0.000 0.456 72 D N 2.127 122.548 120.400 0.036 0.000 2.178 72 D HA -0.181 4.457 4.640 -0.003 0.000 0.201 72 D C 1.814 178.143 176.300 0.047 0.000 0.980 72 D CA 0.989 55.009 54.000 0.033 0.000 0.842 72 D CB -0.610 40.205 40.800 0.024 0.000 0.948 72 D HN 0.690 nan 8.370 nan 0.000 0.472 73 Q N 0.450 120.301 119.800 0.085 0.000 2.472 73 Q HA 0.094 4.432 4.340 -0.003 0.000 0.208 73 Q C 0.488 176.572 176.000 0.139 0.000 0.958 73 Q CA 0.207 56.078 55.803 0.113 0.000 0.932 73 Q CB -0.151 28.682 28.738 0.160 0.000 1.007 73 Q HN 0.291 nan 8.270 nan 0.000 0.508 74 I N 1.290 121.930 120.570 0.117 0.000 2.352 74 I HA 0.131 4.299 4.170 -0.003 0.000 0.290 74 I C 1.006 177.129 176.117 0.010 0.000 1.036 74 I CA -0.247 61.102 61.300 0.081 0.000 1.336 74 I CB 1.487 39.519 38.000 0.054 0.000 1.407 74 I HN 0.017 nan 8.210 nan 0.000 0.497 75 A N 5.213 128.004 122.820 -0.049 0.000 1.855 75 A HA 0.459 4.777 4.320 -0.003 0.000 0.215 75 A C 1.160 178.704 177.584 -0.067 0.000 1.191 75 A CA 1.585 53.588 52.037 -0.057 0.000 0.613 75 A CB -0.139 18.849 19.000 -0.021 0.000 0.829 75 A HN 0.799 nan 8.150 nan 0.000 0.442 76 A N -2.086 120.667 122.820 -0.113 0.000 2.568 76 A HA 0.731 5.049 4.320 -0.003 0.000 0.291 76 A C -1.333 176.229 177.584 -0.036 0.000 1.159 76 A CA -0.474 51.530 52.037 -0.054 0.000 0.679 76 A CB 0.637 19.611 19.000 -0.043 0.000 1.285 76 A HN 0.296 nan 8.150 nan 0.000 0.428 77 I N 0.350 120.926 120.570 0.011 0.000 2.499 77 I HA 0.560 4.728 4.170 -0.003 0.000 0.288 77 I C 0.417 176.575 176.117 0.068 0.000 1.048 77 I CA -0.417 60.903 61.300 0.034 0.000 1.062 77 I CB 2.323 40.348 38.000 0.040 0.000 1.238 77 I HN 0.827 nan 8.210 nan 0.000 0.426 78 G N 6.228 115.071 108.800 0.071 0.000 2.454 78 G HA2 0.853 4.811 3.960 -0.003 0.000 0.329 78 G HA3 0.853 4.811 3.960 -0.003 0.000 0.329 78 G C -1.116 173.827 174.900 0.071 0.000 1.177 78 G CA -0.467 44.689 45.100 0.093 0.000 0.951 78 G HN 0.454 nan 8.290 nan 0.000 0.485 79 I N 0.714 121.322 120.570 0.064 0.000 2.534 79 I HA 0.398 4.566 4.170 -0.003 0.000 0.288 79 I C -0.203 175.928 176.117 0.023 0.000 1.077 79 I CA -0.479 60.845 61.300 0.040 0.000 1.051 79 I CB 2.775 40.796 38.000 0.036 0.000 1.234 79 I HN 0.535 nan 8.210 nan 0.000 0.425 80 T N 3.250 117.820 114.554 0.026 0.000 2.930 80 T HA 0.783 5.131 4.350 -0.003 0.000 0.290 80 T C -0.811 173.903 174.700 0.024 0.000 1.052 80 T CA -1.051 61.057 62.100 0.014 0.000 1.017 80 T CB 2.153 71.029 68.868 0.013 0.000 1.137 80 T HN 0.814 nan 8.240 nan 0.000 0.511 81 N N -0.863 117.843 118.700 0.010 0.000 3.355 81 N HA 0.272 5.010 4.740 -0.003 0.000 0.238 81 N C -1.873 173.644 175.510 0.013 0.000 1.466 81 N CA -1.334 51.739 53.050 0.039 0.000 0.882 81 N CB 0.745 39.259 38.487 0.045 0.000 1.406 81 N HN 0.650 nan 8.380 nan 0.000 0.500 82 Q N 0.138 119.983 119.800 0.076 0.000 2.289 82 Q HA 0.251 4.589 4.340 -0.003 0.000 0.273 82 Q C 0.497 176.492 176.000 -0.008 0.000 1.029 82 Q CA -0.478 55.360 55.803 0.058 0.000 0.896 82 Q CB 0.995 29.917 28.738 0.307 0.000 1.182 82 Q HN 0.536 nan 8.270 nan 0.000 0.385 83 R N 1.802 122.191 120.500 -0.186 0.000 2.148 83 R HA -0.139 4.200 4.340 -0.003 0.000 0.227 83 R C 0.306 176.589 176.300 -0.028 0.000 1.103 83 R CA 1.197 57.203 56.100 -0.156 0.000 0.983 83 R CB 0.009 30.184 30.300 -0.209 0.000 0.874 83 R HN 0.591 nan 8.270 nan 0.000 0.451 84 E N -0.073 120.185 120.200 0.096 0.000 2.676 84 E HA 0.100 4.448 4.350 -0.003 0.000 0.225 84 E C -0.708 176.036 176.600 0.240 0.000 0.944 84 E CA 0.001 56.508 56.400 0.178 0.000 1.156 84 E CB 1.259 31.056 29.700 0.161 0.000 1.117 84 E HN 0.107 nan 8.360 nan 0.000 0.523 85 T N 1.324 116.041 114.554 0.272 0.000 2.905 85 T HA 0.077 4.425 4.350 -0.003 0.000 0.299 85 T C 0.201 174.985 174.700 0.140 0.000 1.024 85 T CA 0.460 62.650 62.100 0.149 0.000 1.151 85 T CB 0.737 69.634 68.868 0.048 0.000 0.987 85 T HN -0.088 nan 8.240 nan 0.000 0.535 86 T N 4.398 119.033 114.554 0.136 0.000 2.795 86 T HA 0.594 4.942 4.350 -0.003 0.000 0.282 86 T C 0.276 175.078 174.700 0.170 0.000 0.980 86 T CA -0.538 61.718 62.100 0.261 0.000 1.012 86 T CB 0.454 69.466 68.868 0.239 0.000 0.936 86 T HN 0.418 nan 8.240 nan 0.000 0.457 87 I N 1.967 122.666 120.570 0.214 0.000 2.740 87 I HA 0.719 4.887 4.170 -0.003 0.000 0.303 87 I C -0.802 175.566 176.117 0.418 0.000 1.044 87 I CA -1.272 60.099 61.300 0.118 0.000 1.064 87 I CB 2.282 40.128 38.000 -0.257 0.000 1.249 87 I HN 0.232 nan 8.210 nan 0.000 0.433 88 V N 3.818 123.967 119.914 0.391 0.000 2.655 88 V HA 0.437 4.555 4.120 -0.003 0.000 0.301 88 V C -1.536 174.812 176.094 0.423 0.000 1.082 88 V CA -0.360 62.173 62.300 0.387 0.000 0.899 88 V CB 1.730 33.689 31.823 0.227 0.000 1.014 88 V HN 0.900 nan 8.190 nan 0.000 0.429 89 W N 2.645 123.904 121.300 -0.069 0.000 3.047 89 W HA 0.837 5.496 4.660 -0.001 0.000 0.341 89 W C -0.673 175.798 176.519 -0.079 0.000 1.225 89 W CA -0.994 56.308 57.345 -0.071 0.000 1.150 89 W CB 1.042 30.459 29.460 -0.072 0.000 1.470 89 W HN 0.401 nan 8.180 nan 0.000 0.578 90 E N 1.432 121.724 120.200 0.153 0.000 2.343 90 E HA 0.111 4.460 4.350 -0.003 0.000 0.269 90 E C 0.800 177.452 176.600 0.087 0.000 1.047 90 E CA -0.555 55.863 56.400 0.029 0.000 0.874 90 E CB 2.036 31.789 29.700 0.088 0.000 1.033 90 E HN 0.472 nan 8.360 nan 0.000 0.409 91 K N 2.217 122.624 120.400 0.011 0.000 2.044 91 K HA -0.164 4.154 4.320 -0.003 0.000 0.204 91 K C 1.857 178.628 176.600 0.285 0.000 1.049 91 K CA 0.975 57.372 56.287 0.184 0.000 0.945 91 K CB 0.117 32.650 32.500 0.055 0.000 0.724 91 K HN 0.603 nan 8.250 nan 0.000 0.440 92 E N 0.178 120.470 120.200 0.154 0.000 2.273 92 E HA -0.187 4.161 4.350 -0.003 0.000 0.198 92 E C 0.742 177.442 176.600 0.166 0.000 1.002 92 E CA 1.826 58.306 56.400 0.133 0.000 0.828 92 E CB 0.161 29.908 29.700 0.078 0.000 0.747 92 E HN 0.459 nan 8.360 nan 0.000 0.491 93 T N -4.886 109.798 114.554 0.216 0.000 2.993 93 T HA 0.314 4.663 4.350 -0.003 0.000 0.260 93 T C 1.294 176.173 174.700 0.298 0.000 0.939 93 T CA 0.337 62.564 62.100 0.211 0.000 0.886 93 T CB 0.608 69.569 68.868 0.154 0.000 1.209 93 T HN 0.250 nan 8.240 nan 0.000 0.518 94 G N 3.016 112.065 108.800 0.415 0.000 2.249 94 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.273 94 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.273 94 G C -0.140 174.876 174.900 0.193 0.000 1.036 94 G CA 0.644 45.944 45.100 0.333 0.000 0.824 94 G HN 1.004 nan 8.290 nan 0.000 0.504 95 K N -0.105 120.453 120.400 0.263 0.000 2.292 95 K HA 0.673 4.991 4.320 -0.003 0.000 0.257 95 K C -2.909 173.828 176.600 0.228 0.000 0.940 95 K CA -2.472 53.941 56.287 0.210 0.000 0.811 95 K CB 2.818 35.408 32.500 0.151 0.000 1.120 95 K HN -0.035 nan 8.250 nan 0.000 0.428 96 P HA 0.016 nan 4.420 nan 0.000 0.268 96 P C 0.464 177.834 177.300 0.116 0.000 1.205 96 P CA -0.249 62.908 63.100 0.095 0.000 0.771 96 P CB 0.362 32.000 31.700 -0.103 0.000 0.858 97 I N -0.705 119.964 120.570 0.165 0.000 3.578 97 I HA 0.290 4.458 4.170 -0.003 0.000 0.295 97 I C 0.103 176.377 176.117 0.261 0.000 1.280 97 I CA 0.567 61.973 61.300 0.176 0.000 1.347 97 I CB -0.247 37.848 38.000 0.158 0.000 1.051 97 I HN 0.140 nan 8.210 nan 0.000 0.460 98 Y N 0.407 120.744 120.300 0.062 0.000 2.702 98 Y HA 0.391 4.939 4.550 -0.002 0.000 0.336 98 Y C -0.792 175.104 175.900 -0.007 0.000 1.203 98 Y CA -1.258 56.879 58.100 0.062 0.000 1.072 98 Y CB 0.979 39.510 38.460 0.119 0.000 1.327 98 Y HN -0.106 nan 8.280 nan 0.000 0.456 99 N N 1.383 119.804 118.700 -0.465 0.000 2.354 99 N HA 0.431 5.169 4.740 -0.003 0.000 0.246 99 N C -0.628 174.890 175.510 0.013 0.000 1.285 99 N CA 0.413 53.336 53.050 -0.212 0.000 0.925 99 N CB 0.738 39.055 38.487 -0.283 0.000 1.174 99 N HN 0.737 nan 8.380 nan 0.000 0.478 100 A N 1.082 123.840 122.820 -0.102 0.000 2.520 100 A HA 0.205 4.523 4.320 -0.003 0.000 0.245 100 A C 0.383 177.917 177.584 -0.084 0.000 1.072 100 A CA 0.113 52.084 52.037 -0.110 0.000 0.761 100 A CB -0.432 18.450 19.000 -0.196 0.000 1.004 100 A HN 0.579 nan 8.150 nan 0.000 0.499 101 I N 3.748 124.274 120.570 -0.072 0.000 2.339 101 I HA 0.210 4.379 4.170 -0.003 0.000 0.290 101 I C -0.163 175.851 176.117 -0.173 0.000 0.994 101 I CA -0.669 60.541 61.300 -0.150 0.000 1.191 101 I CB 1.607 39.476 38.000 -0.219 0.000 1.343 101 I HN 0.377 nan 8.210 nan 0.000 0.458 102 V N 5.989 125.749 119.914 -0.256 0.000 2.775 102 V HA 0.009 4.127 4.120 -0.003 0.000 0.299 102 V C 1.131 177.070 176.094 -0.259 0.000 1.062 102 V CA -0.463 61.648 62.300 -0.315 0.000 1.063 102 V CB 0.834 32.367 31.823 -0.483 0.000 0.994 102 V HN 0.901 nan 8.190 nan 0.000 0.483 103 W N 1.292 122.567 121.300 -0.041 0.000 2.364 103 W HA -0.163 4.495 4.660 -0.004 0.000 0.281 103 W C 1.516 177.956 176.519 -0.132 0.000 1.219 103 W CA 0.924 58.306 57.345 0.061 0.000 1.220 103 W CB -0.997 28.683 29.460 0.367 0.000 1.127 103 W HN 0.680 nan 8.180 nan 0.000 0.556 104 Q N 0.886 120.119 119.800 -0.945 0.000 2.002 104 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 104 Q C 1.284 176.997 176.000 -0.478 0.000 0.988 104 Q CA 1.641 56.913 55.803 -0.885 0.000 0.843 104 Q CB -0.519 27.696 28.738 -0.872 0.000 0.908 104 Q HN 0.166 nan 8.270 nan 0.000 0.420 105 C N 2.217 121.290 119.300 -0.379 0.000 2.067 105 C HA -0.142 4.316 4.460 -0.003 0.000 0.397 105 C C 1.260 176.073 174.990 -0.296 0.000 1.545 105 C CA 0.156 58.993 59.018 -0.301 0.000 1.460 105 C CB -0.291 27.229 27.740 -0.366 0.000 2.591 105 C HN 0.376 nan 8.230 nan 0.000 0.585 106 R N 4.678 125.045 120.500 -0.223 0.000 2.432 106 R HA 0.049 4.387 4.340 -0.003 0.000 0.260 106 R C 2.250 178.425 176.300 -0.208 0.000 0.935 106 R CA -0.040 55.963 56.100 -0.162 0.000 1.080 106 R CB -0.405 29.873 30.300 -0.036 0.000 1.155 106 R HN 0.867 nan 8.270 nan 0.000 0.531 107 R N 1.276 121.442 120.500 -0.556 0.000 2.170 107 R HA -0.092 4.247 4.340 -0.003 0.000 0.242 107 R C 0.587 176.707 176.300 -0.301 0.000 1.145 107 R CA 1.959 57.670 56.100 -0.649 0.000 0.984 107 R CB -0.648 28.603 30.300 -1.747 0.000 0.869 107 R HN 0.018 nan 8.270 nan 0.000 0.455 108 T N -2.553 111.838 114.554 -0.271 0.000 3.330 108 T HA 0.493 4.841 4.350 -0.003 0.000 0.249 108 T C 1.426 176.134 174.700 0.015 0.000 0.980 108 T CA 0.147 62.213 62.100 -0.058 0.000 0.920 108 T CB 0.710 69.543 68.868 -0.058 0.000 1.065 108 T HN 0.304 nan 8.240 nan 0.000 0.588 109 A N 1.624 124.450 122.820 0.011 0.000 1.873 109 A HA -0.028 4.290 4.320 -0.003 0.000 0.215 109 A C 2.276 179.909 177.584 0.082 0.000 1.186 109 A CA 1.414 53.454 52.037 0.006 0.000 0.616 109 A CB -0.696 18.212 19.000 -0.155 0.000 0.823 109 A HN 0.632 nan 8.150 nan 0.000 0.442 110 E N -0.068 120.219 120.200 0.145 0.000 2.055 110 E HA -0.249 4.099 4.350 -0.003 0.000 0.209 110 E C 1.900 178.573 176.600 0.121 0.000 1.036 110 E CA 1.857 58.338 56.400 0.136 0.000 0.849 110 E CB -0.329 29.505 29.700 0.225 0.000 0.767 110 E HN 0.623 nan 8.360 nan 0.000 0.461 111 I N 0.874 121.587 120.570 0.238 0.000 2.103 111 I HA -0.461 3.707 4.170 -0.003 0.000 0.241 111 I C 2.737 178.965 176.117 0.186 0.000 1.036 111 I CA 1.767 63.230 61.300 0.272 0.000 1.300 111 I CB -0.996 37.132 38.000 0.213 0.000 1.010 111 I HN 0.435 nan 8.210 nan 0.000 0.406 112 C N 0.354 119.724 119.300 0.116 0.000 2.403 112 C HA -0.183 4.275 4.460 -0.003 0.000 0.277 112 C C 2.587 177.616 174.990 0.066 0.000 1.248 112 C CA 0.743 59.818 59.018 0.095 0.000 1.762 112 C CB -1.462 26.332 27.740 0.089 0.000 2.014 112 C HN 0.512 nan 8.230 nan 0.000 0.486 113 E N -0.288 119.912 120.200 0.001 0.000 2.204 113 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 113 E C 2.096 178.617 176.600 -0.133 0.000 0.989 113 E CA 0.755 57.113 56.400 -0.069 0.000 0.824 113 E CB -0.196 29.457 29.700 -0.080 0.000 0.756 113 E HN 0.686 nan 8.360 nan 0.000 0.477 114 H N -0.401 118.717 119.070 0.081 0.000 2.293 114 H HA -0.103 4.451 4.556 -0.003 0.000 0.300 114 H C 2.002 177.364 175.328 0.056 0.000 1.082 114 H CA 1.206 57.292 56.048 0.064 0.000 1.308 114 H CB -0.204 29.593 29.762 0.059 0.000 1.375 114 H HN 0.129 nan 8.280 nan 0.000 0.495 115 L N 1.174 122.514 121.223 0.195 0.000 2.046 115 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 115 L C 2.521 179.449 176.870 0.097 0.000 1.077 115 L CA 1.461 56.379 54.840 0.129 0.000 0.747 115 L CB -0.492 41.639 42.059 0.120 0.000 0.896 115 L HN 0.097 nan 8.230 nan 0.000 0.432 116 K N -0.499 119.952 120.400 0.085 0.000 2.063 116 K HA -0.159 4.159 4.320 -0.003 0.000 0.208 116 K C 2.261 178.900 176.600 0.065 0.000 1.048 116 K CA 1.215 57.545 56.287 0.072 0.000 0.928 116 K CB -0.238 32.302 32.500 0.066 0.000 0.713 116 K HN 0.277 nan 8.250 nan 0.000 0.442 117 R N 0.845 121.384 120.500 0.065 0.000 2.159 117 R HA -0.114 4.224 4.340 -0.003 0.000 0.237 117 R C 0.330 176.669 176.300 0.067 0.000 1.131 117 R CA 1.094 57.233 56.100 0.065 0.000 0.982 117 R CB -0.045 30.303 30.300 0.081 0.000 0.868 117 R HN 0.196 nan 8.270 nan 0.000 0.453 118 D N -0.626 119.817 120.400 0.071 0.000 2.587 118 D HA 0.135 4.773 4.640 -0.003 0.000 0.233 118 D C 0.668 176.989 176.300 0.035 0.000 1.213 118 D CA 0.163 54.194 54.000 0.051 0.000 0.827 118 D CB 0.443 41.273 40.800 0.050 0.000 1.006 118 D HN 0.258 nan 8.370 nan 0.000 0.490 119 G N 0.905 109.729 108.800 0.040 0.000 2.337 119 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.290 119 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.290 119 G C 1.045 175.969 174.900 0.041 0.000 1.003 119 G CA 0.285 45.407 45.100 0.036 0.000 0.825 119 G HN 0.487 nan 8.290 nan 0.000 0.509 120 L N -0.865 120.390 121.223 0.052 0.000 2.465 120 L HA 0.081 4.419 4.340 -0.003 0.000 0.224 120 L C 2.453 179.396 176.870 0.122 0.000 1.145 120 L CA 1.265 56.147 54.840 0.071 0.000 0.834 120 L CB -0.146 41.954 42.059 0.069 0.000 0.944 120 L HN 0.590 nan 8.230 nan 0.000 0.451 121 E N 0.518 120.774 120.200 0.094 0.000 1.987 121 E HA -0.312 4.036 4.350 -0.003 0.000 0.214 121 E C 1.620 178.277 176.600 0.094 0.000 1.012 121 E CA 2.000 58.450 56.400 0.083 0.000 0.881 121 E CB 0.012 29.747 29.700 0.059 0.000 0.806 121 E HN 0.246 nan 8.360 nan 0.000 0.516 122 D N -0.945 119.501 120.400 0.077 0.000 2.565 122 D HA -0.267 4.371 4.640 -0.003 0.000 0.189 122 D C 1.705 178.055 176.300 0.083 0.000 1.052 122 D CA 1.641 55.681 54.000 0.066 0.000 0.889 122 D CB -0.574 40.254 40.800 0.047 0.000 0.911 122 D HN 0.302 nan 8.370 nan 0.000 0.464 123 Y N 1.405 121.697 120.300 -0.012 0.000 2.014 123 Y HA -0.252 4.296 4.550 -0.003 0.000 0.270 123 Y C 2.506 178.398 175.900 -0.014 0.000 1.145 123 Y CA 1.683 59.773 58.100 -0.015 0.000 1.106 123 Y CB -0.697 37.759 38.460 -0.006 0.000 0.968 123 Y HN 0.006 nan 8.280 nan 0.000 0.484 124 I N 0.437 121.065 120.570 0.097 0.000 2.145 124 I HA -0.415 3.753 4.170 -0.003 0.000 0.244 124 I C 2.398 178.454 176.117 -0.102 0.000 1.075 124 I CA 2.187 63.476 61.300 -0.018 0.000 1.332 124 I CB -0.978 37.058 38.000 0.060 0.000 1.033 124 I HN 0.354 nan 8.210 nan 0.000 0.410 125 R N 1.045 121.507 120.500 -0.064 0.000 2.070 125 R HA -0.096 4.243 4.340 -0.003 0.000 0.233 125 R C 2.497 178.741 176.300 -0.093 0.000 1.137 125 R CA 1.710 57.764 56.100 -0.076 0.000 0.945 125 R CB -0.860 29.412 30.300 -0.046 0.000 0.845 125 R HN 0.255 nan 8.270 nan 0.000 0.430 126 S N 1.598 117.228 115.700 -0.117 0.000 2.359 126 S HA -0.167 4.301 4.470 -0.003 0.000 0.222 126 S C 1.680 176.159 174.600 -0.202 0.000 1.038 126 S CA 2.144 60.248 58.200 -0.158 0.000 1.051 126 S CB -0.446 62.647 63.200 -0.179 0.000 0.944 126 S HN 0.454 nan 8.310 nan 0.000 0.433 127 N N 0.644 119.117 118.700 -0.378 0.000 2.135 127 N HA -0.074 4.664 4.740 -0.003 0.000 0.186 127 N C 1.937 177.361 175.510 -0.143 0.000 1.027 127 N CA 1.710 54.542 53.050 -0.363 0.000 0.849 127 N CB -0.438 37.656 38.487 -0.656 0.000 1.002 127 N HN 0.587 nan 8.380 nan 0.000 0.425 128 T N -3.804 110.655 114.554 -0.157 0.000 3.057 128 T HA 0.288 4.636 4.350 -0.003 0.000 0.254 128 T C 1.641 176.283 174.700 -0.097 0.000 1.094 128 T CA 0.483 62.522 62.100 -0.102 0.000 1.088 128 T CB 0.039 68.835 68.868 -0.120 0.000 0.934 128 T HN 0.332 nan 8.240 nan 0.000 0.497 129 G N 1.283 110.032 108.800 -0.085 0.000 2.162 129 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.260 129 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.260 129 G C 0.013 174.839 174.900 -0.123 0.000 0.976 129 G CA 0.605 45.665 45.100 -0.067 0.000 0.655 129 G HN 0.647 nan 8.290 nan 0.000 0.533 130 L N -1.340 119.758 121.223 -0.209 0.000 2.578 130 L HA 0.909 5.247 4.340 -0.003 0.000 0.259 130 L C 0.469 177.216 176.870 -0.205 0.000 1.082 130 L CA -1.387 53.257 54.840 -0.327 0.000 0.843 130 L CB 1.430 43.069 42.059 -0.699 0.000 1.535 130 L HN -0.042 nan 8.230 nan 0.000 0.510 131 V N 0.634 120.454 119.914 -0.157 0.000 2.841 131 V HA 0.365 4.484 4.120 -0.003 0.000 0.310 131 V C -0.155 175.976 176.094 0.062 0.000 1.090 131 V CA -0.621 61.598 62.300 -0.134 0.000 0.930 131 V CB 2.556 34.082 31.823 -0.494 0.000 1.014 131 V HN 0.409 nan 8.190 nan 0.000 0.425 132 I N 4.888 125.492 120.570 0.057 0.000 2.668 132 I HA 0.268 4.437 4.170 -0.003 0.000 0.285 132 I C -0.167 176.045 176.117 0.158 0.000 1.168 132 I CA 0.993 62.373 61.300 0.133 0.000 1.424 132 I CB 0.107 38.169 38.000 0.103 0.000 1.377 132 I HN 0.630 nan 8.210 nan 0.000 0.560 133 D N 8.108 128.629 120.400 0.201 0.000 2.751 133 D HA 0.136 4.774 4.640 -0.003 0.000 0.236 133 D C -2.498 173.841 176.300 0.066 0.000 1.196 133 D CA -1.045 53.051 54.000 0.159 0.000 0.741 133 D CB 2.228 43.171 40.800 0.239 0.000 1.474 133 D HN 0.023 nan 8.370 nan 0.000 0.452 134 P HA -0.081 nan 4.420 nan 0.000 0.228 134 P C 1.139 178.397 177.300 -0.071 0.000 1.151 134 P CA 0.596 63.672 63.100 -0.039 0.000 0.770 134 P CB -0.091 31.558 31.700 -0.084 0.000 0.786 135 Y N 0.660 120.755 120.300 -0.342 0.000 2.242 135 Y HA -0.058 4.490 4.550 -0.003 0.000 0.291 135 Y C 0.555 176.149 175.900 -0.510 0.000 1.137 135 Y CA -0.098 57.706 58.100 -0.494 0.000 1.181 135 Y CB -1.117 36.998 38.460 -0.575 0.000 0.989 135 Y HN -0.210 nan 8.280 nan 0.000 0.527 136 F N 0.148 120.145 119.950 0.078 0.000 2.389 136 F HA 0.230 4.755 4.527 -0.003 0.000 0.337 136 F C 1.868 177.677 175.800 0.015 0.000 1.112 136 F CA -0.118 57.867 58.000 -0.025 0.000 1.192 136 F CB 0.328 39.290 39.000 -0.063 0.000 1.185 136 F HN -0.142 nan 8.300 nan 0.000 0.552 137 S N 0.562 116.391 115.700 0.216 0.000 2.442 137 S HA -0.084 4.384 4.470 -0.003 0.000 0.236 137 S C 2.046 176.663 174.600 0.028 0.000 1.007 137 S CA 0.475 58.750 58.200 0.126 0.000 0.965 137 S CB -1.241 62.083 63.200 0.207 0.000 0.773 137 S HN 0.922 nan 8.310 nan 0.000 0.504 138 G N 3.117 111.964 108.800 0.078 0.000 2.976 138 G HA2 -0.389 3.570 3.960 -0.003 0.000 0.211 138 G HA3 -0.389 3.570 3.960 -0.003 0.000 0.211 138 G C 1.665 176.564 174.900 -0.002 0.000 1.319 138 G CA 2.806 47.925 45.100 0.032 0.000 0.773 138 G HN 0.696 nan 8.290 nan 0.000 0.769 139 T N 0.231 114.817 114.554 0.052 0.000 2.714 139 T HA -0.241 4.107 4.350 -0.003 0.000 0.268 139 T C 2.072 176.802 174.700 0.051 0.000 1.036 139 T CA 2.206 64.343 62.100 0.062 0.000 1.148 139 T CB -0.505 68.408 68.868 0.076 0.000 0.856 139 T HN 0.637 nan 8.240 nan 0.000 0.462 140 K N 1.228 121.629 120.400 0.002 0.000 2.001 140 K HA -0.074 4.244 4.320 -0.003 0.000 0.214 140 K C 2.394 179.004 176.600 0.016 0.000 1.050 140 K CA 1.565 57.828 56.287 -0.039 0.000 0.934 140 K CB -1.201 31.240 32.500 -0.098 0.000 0.718 140 K HN 0.283 nan 8.250 nan 0.000 0.443 141 V N 2.383 122.263 119.914 -0.057 0.000 2.220 141 V HA -0.360 3.758 4.120 -0.003 0.000 0.250 141 V C 2.620 178.695 176.094 -0.032 0.000 1.056 141 V CA 2.398 64.628 62.300 -0.116 0.000 1.016 141 V CB -0.756 30.849 31.823 -0.362 0.000 0.639 141 V HN 0.442 nan 8.190 nan 0.000 0.446 142 K N -0.923 119.456 120.400 -0.035 0.000 2.030 142 K HA -0.346 3.972 4.320 -0.003 0.000 0.222 142 K C 1.964 178.610 176.600 0.077 0.000 1.056 142 K CA 2.828 59.117 56.287 0.003 0.000 0.957 142 K CB -0.633 31.883 32.500 0.027 0.000 0.727 142 K HN 0.519 nan 8.250 nan 0.000 0.452 143 W N 1.229 122.499 121.300 -0.051 0.000 2.290 143 W HA -0.297 4.361 4.660 -0.003 0.000 0.323 143 W C 1.788 178.317 176.519 0.018 0.000 1.260 143 W CA 2.728 60.060 57.345 -0.022 0.000 1.266 143 W CB -0.366 28.970 29.460 -0.207 0.000 1.149 143 W HN 0.202 nan 8.180 nan 0.000 0.482 144 I N -0.256 120.532 120.570 0.363 0.000 2.208 144 I HA -0.348 3.820 4.170 -0.003 0.000 0.245 144 I C 2.316 178.433 176.117 0.000 0.000 1.097 144 I CA 1.036 62.437 61.300 0.168 0.000 1.363 144 I CB -1.062 37.009 38.000 0.119 0.000 1.051 144 I HN 0.022 nan 8.210 nan 0.000 0.413 145 L N 0.980 122.200 121.223 -0.004 0.000 2.089 145 L HA -0.264 4.074 4.340 -0.003 0.000 0.213 145 L C 1.847 178.646 176.870 -0.119 0.000 1.079 145 L CA 2.024 56.831 54.840 -0.055 0.000 0.758 145 L CB -1.104 40.919 42.059 -0.061 0.000 0.891 145 L HN 0.375 nan 8.230 nan 0.000 0.433 146 D N -3.433 116.866 120.400 -0.168 0.000 2.347 146 D HA -0.071 4.567 4.640 -0.003 0.000 0.213 146 D C 1.633 177.535 176.300 -0.664 0.000 0.985 146 D CA 0.694 54.474 54.000 -0.366 0.000 0.879 146 D CB -0.180 40.370 40.800 -0.417 0.000 0.919 146 D HN 0.410 nan 8.370 nan 0.000 0.526 147 H N -0.578 118.192 119.070 -0.500 0.000 2.604 147 H HA 0.266 4.820 4.556 -0.003 0.000 0.273 147 H C 0.267 175.457 175.328 -0.231 0.000 0.971 147 H CA -0.045 55.705 56.048 -0.496 0.000 1.249 147 H CB 0.392 29.583 29.762 -0.952 0.000 1.449 147 H HN -0.085 nan 8.280 nan 0.000 0.512 148 V N 2.284 122.154 119.914 -0.073 0.000 2.498 148 V HA 0.009 4.127 4.120 -0.003 0.000 0.279 148 V C 1.247 177.313 176.094 -0.046 0.000 1.048 148 V CA -0.490 61.805 62.300 -0.008 0.000 0.967 148 V CB 1.659 33.509 31.823 0.047 0.000 0.988 148 V HN 0.302 nan 8.190 nan 0.000 0.473 149 E N 4.202 124.386 120.200 -0.026 0.000 2.223 149 E HA -0.260 4.088 4.350 -0.003 0.000 0.249 149 E C 1.529 178.100 176.600 -0.049 0.000 1.008 149 E CA 2.255 58.632 56.400 -0.038 0.000 0.975 149 E CB -0.372 29.315 29.700 -0.021 0.000 0.901 149 E HN 0.938 nan 8.360 nan 0.000 0.537 150 G N -0.281 108.501 108.800 -0.031 0.000 4.644 150 G HA2 0.286 4.244 3.960 -0.003 0.000 0.307 150 G HA3 0.286 4.244 3.960 -0.003 0.000 0.307 150 G C 0.853 175.735 174.900 -0.030 0.000 1.331 150 G CA 0.245 45.324 45.100 -0.034 0.000 1.059 150 G HN 0.085 nan 8.290 nan 0.000 0.590 151 S N 0.631 116.311 115.700 -0.034 0.000 2.344 151 S HA -0.150 4.318 4.470 -0.003 0.000 0.217 151 S C 2.282 176.858 174.600 -0.041 0.000 1.033 151 S CA 0.925 59.108 58.200 -0.029 0.000 1.017 151 S CB -0.247 62.936 63.200 -0.028 0.000 0.941 151 S HN 0.504 nan 8.310 nan 0.000 0.430 152 R N 1.438 121.907 120.500 -0.053 0.000 2.196 152 R HA -0.243 4.095 4.340 -0.003 0.000 0.244 152 R C 2.367 178.637 176.300 -0.049 0.000 1.121 152 R CA 2.222 58.288 56.100 -0.057 0.000 0.930 152 R CB -0.502 29.760 30.300 -0.064 0.000 0.890 152 R HN 0.484 nan 8.270 nan 0.000 0.435 153 E N 0.301 120.475 120.200 -0.043 0.000 2.033 153 E HA -0.260 4.089 4.350 -0.003 0.000 0.199 153 E C 2.074 178.654 176.600 -0.033 0.000 1.011 153 E CA 1.608 57.987 56.400 -0.035 0.000 0.815 153 E CB -0.559 29.122 29.700 -0.031 0.000 0.755 153 E HN 0.494 nan 8.360 nan 0.000 0.451 154 R N 0.814 121.295 120.500 -0.031 0.000 2.103 154 R HA -0.091 4.247 4.340 -0.003 0.000 0.242 154 R C 2.469 178.744 176.300 -0.042 0.000 1.142 154 R CA 1.508 57.590 56.100 -0.030 0.000 0.960 154 R CB -0.553 29.732 30.300 -0.025 0.000 0.858 154 R HN 0.253 nan 8.270 nan 0.000 0.439 155 A N 1.075 123.864 122.820 -0.051 0.000 1.930 155 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 155 A C 2.129 179.678 177.584 -0.059 0.000 1.175 155 A CA 1.017 53.015 52.037 -0.066 0.000 0.627 155 A CB -0.340 18.618 19.000 -0.071 0.000 0.815 155 A HN 0.207 nan 8.150 nan 0.000 0.443 156 R N -0.806 119.666 120.500 -0.048 0.000 2.070 156 R HA -0.119 4.219 4.340 -0.003 0.000 0.233 156 R C 2.297 178.577 176.300 -0.032 0.000 1.137 156 R CA 1.603 57.679 56.100 -0.039 0.000 0.945 156 R CB -0.295 29.984 30.300 -0.035 0.000 0.845 156 R HN 0.527 nan 8.270 nan 0.000 0.430 157 R N 0.775 121.257 120.500 -0.029 0.000 2.395 157 R HA -0.069 4.269 4.340 -0.003 0.000 0.203 157 R C 0.158 176.441 176.300 -0.028 0.000 1.076 157 R CA 0.743 56.829 56.100 -0.023 0.000 1.059 157 R CB -0.426 29.862 30.300 -0.020 0.000 0.860 157 R HN 0.434 nan 8.270 nan 0.000 0.476 158 G N 1.138 109.913 108.800 -0.042 0.000 2.366 158 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.299 158 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.299 158 G C 0.281 175.143 174.900 -0.065 0.000 1.020 158 G CA 0.531 45.597 45.100 -0.058 0.000 1.026 158 G HN 0.532 nan 8.290 nan 0.000 0.512 159 E N -1.200 118.961 120.200 -0.065 0.000 2.276 159 E HA 0.115 4.463 4.350 -0.003 0.000 0.193 159 E C 1.251 177.794 176.600 -0.096 0.000 0.983 159 E CA 0.501 56.868 56.400 -0.055 0.000 0.861 159 E CB 0.210 29.890 29.700 -0.033 0.000 0.817 159 E HN 0.657 nan 8.360 nan 0.000 0.485 160 L N 1.865 123.006 121.223 -0.137 0.000 2.313 160 L HA 0.431 4.770 4.340 -0.003 0.000 0.283 160 L C -0.151 176.504 176.870 -0.359 0.000 1.013 160 L CA -0.506 54.203 54.840 -0.217 0.000 0.816 160 L CB 1.775 43.755 42.059 -0.132 0.000 1.236 160 L HN -0.117 nan 8.230 nan 0.000 0.419 161 L N 2.991 123.799 121.223 -0.691 0.000 2.325 161 L HA 0.474 4.812 4.340 -0.003 0.000 0.279 161 L C -0.769 175.533 176.870 -0.947 0.000 1.054 161 L CA -0.469 53.757 54.840 -1.023 0.000 0.804 161 L CB 1.874 42.894 42.059 -1.732 0.000 1.200 161 L HN 0.458 nan 8.230 nan 0.000 0.436 162 F N 2.338 121.915 119.950 -0.621 0.000 2.482 162 F HA 0.793 5.318 4.527 -0.003 0.000 0.331 162 F C -0.096 175.700 175.800 -0.007 0.000 1.115 162 F CA -0.628 57.196 58.000 -0.294 0.000 0.955 162 F CB 1.604 40.512 39.000 -0.154 0.000 1.136 162 F HN 0.332 nan 8.300 nan 0.000 0.452 163 G N 2.788 110.969 108.800 -1.032 0.000 2.646 163 G HA2 0.481 4.439 3.960 -0.003 0.000 0.291 163 G HA3 0.481 4.439 3.960 -0.003 0.000 0.291 163 G C -0.905 173.707 174.900 -0.480 0.000 1.445 163 G CA -0.269 44.263 45.100 -0.947 0.000 0.814 163 G HN 0.883 nan 8.290 nan 0.000 0.495 164 T N -2.231 112.141 114.554 -0.304 0.000 2.900 164 T HA 0.414 4.762 4.350 -0.003 0.000 0.326 164 T C 1.566 176.290 174.700 0.039 0.000 1.145 164 T CA 0.491 62.573 62.100 -0.029 0.000 0.963 164 T CB 0.551 69.444 68.868 0.041 0.000 1.512 164 T HN 0.484 nan 8.240 nan 0.000 0.552 165 V N 2.053 122.003 119.914 0.060 0.000 2.302 165 V HA -0.070 4.048 4.120 -0.003 0.000 0.243 165 V C 2.726 178.897 176.094 0.129 0.000 1.036 165 V CA 1.968 64.331 62.300 0.104 0.000 1.020 165 V CB -1.213 30.669 31.823 0.099 0.000 0.657 165 V HN 0.980 nan 8.190 nan 0.000 0.453 166 D N 0.677 121.114 120.400 0.060 0.000 2.127 166 D HA -0.257 4.381 4.640 -0.003 0.000 0.190 166 D C 1.937 178.257 176.300 0.033 0.000 1.000 166 D CA 2.290 56.304 54.000 0.023 0.000 0.839 166 D CB -1.404 39.367 40.800 -0.048 0.000 0.955 166 D HN 0.394 nan 8.370 nan 0.000 0.446 167 T N -0.483 114.084 114.554 0.022 0.000 2.721 167 T HA -0.225 4.123 4.350 -0.003 0.000 0.268 167 T C 1.402 176.210 174.700 0.179 0.000 1.038 167 T CA 1.542 63.680 62.100 0.064 0.000 1.145 167 T CB -0.539 68.333 68.868 0.007 0.000 0.858 167 T HN 0.460 nan 8.240 nan 0.000 0.459 168 W N 1.017 122.266 121.300 -0.084 0.000 2.576 168 W HA 0.143 4.800 4.660 -0.005 0.000 0.270 168 W C 1.395 177.824 176.519 -0.149 0.000 1.255 168 W CA 0.136 57.310 57.345 -0.285 0.000 1.314 168 W CB -0.328 28.857 29.460 -0.458 0.000 1.101 168 W HN 0.256 nan 8.180 nan 0.000 0.595 169 L N 0.529 121.751 121.223 -0.001 0.000 2.072 169 L HA -0.169 4.169 4.340 -0.003 0.000 0.205 169 L C 2.497 179.350 176.870 -0.028 0.000 1.079 169 L CA 1.028 55.882 54.840 0.024 0.000 0.752 169 L CB -0.662 41.497 42.059 0.166 0.000 0.906 169 L HN -0.184 nan 8.230 nan 0.000 0.436 170 I N -1.558 119.021 120.570 0.014 0.000 2.315 170 I HA -0.304 3.864 4.170 -0.003 0.000 0.248 170 I C 2.259 178.401 176.117 0.041 0.000 1.117 170 I CA 1.445 62.760 61.300 0.025 0.000 1.404 170 I CB -0.146 37.860 38.000 0.010 0.000 1.071 170 I HN 0.350 nan 8.210 nan 0.000 0.419 171 W N 1.766 122.965 121.300 -0.167 0.000 2.354 171 W HA -0.247 4.410 4.660 -0.004 0.000 0.315 171 W C 2.464 178.749 176.519 -0.390 0.000 1.206 171 W CA 1.331 58.577 57.345 -0.165 0.000 1.290 171 W CB 0.032 29.474 29.460 -0.029 0.000 1.152 171 W HN -0.189 nan 8.180 nan 0.000 0.489 172 K N 0.117 120.369 120.400 -0.246 0.000 2.034 172 K HA -0.246 4.072 4.320 -0.003 0.000 0.214 172 K C 1.972 178.196 176.600 -0.627 0.000 1.051 172 K CA 2.209 57.993 56.287 -0.837 0.000 0.931 172 K CB -1.272 29.945 32.500 -2.139 0.000 0.715 172 K HN 0.364 nan 8.250 nan 0.000 0.446 173 M N 0.598 119.998 119.600 -0.333 0.000 2.460 173 M HA -0.088 4.391 4.480 -0.003 0.000 0.263 173 M C 0.811 177.057 176.300 -0.090 0.000 1.071 173 M CA 1.344 56.614 55.300 -0.049 0.000 1.096 173 M CB -0.083 32.567 32.600 0.082 0.000 1.408 173 M HN 0.166 nan 8.290 nan 0.000 0.463 174 T N -2.638 111.816 114.554 -0.167 0.000 3.448 174 T HA 0.150 4.498 4.350 -0.003 0.000 0.271 174 T C 0.089 174.604 174.700 -0.309 0.000 1.002 174 T CA -0.611 61.389 62.100 -0.167 0.000 0.995 174 T CB 0.162 68.966 68.868 -0.108 0.000 1.153 174 T HN 0.389 nan 8.240 nan 0.000 0.510 175 Q N 0.622 120.197 119.800 -0.375 0.000 2.372 175 Q HA -0.308 4.030 4.340 -0.003 0.000 0.333 175 Q C 1.380 176.873 176.000 -0.845 0.000 1.285 175 Q CA 1.318 56.810 55.803 -0.517 0.000 0.983 175 Q CB -2.582 25.965 28.738 -0.319 0.000 1.229 175 Q HN 1.448 nan 8.270 nan 0.000 0.442 176 G N -0.233 107.715 108.800 -1.420 0.000 2.336 176 G HA2 -0.446 3.512 3.960 -0.003 0.000 0.233 176 G HA3 -0.446 3.512 3.960 -0.003 0.000 0.233 176 G C 1.059 175.487 174.900 -0.787 0.000 1.053 176 G CA 0.466 44.446 45.100 -1.866 0.000 0.625 176 G HN 0.442 nan 8.290 nan 0.000 0.511 177 R N 0.199 120.418 120.500 -0.469 0.000 2.136 177 R HA 0.008 4.346 4.340 -0.003 0.000 0.242 177 R C 1.616 177.846 176.300 -0.118 0.000 1.131 177 R CA 1.954 57.922 56.100 -0.220 0.000 0.937 177 R CB -0.572 29.636 30.300 -0.153 0.000 0.863 177 R HN 0.956 nan 8.270 nan 0.000 0.435 178 V N 1.030 120.888 119.914 -0.095 0.000 2.398 178 V HA 0.219 4.337 4.120 -0.003 0.000 0.286 178 V C -1.241 174.972 176.094 0.199 0.000 1.026 178 V CA -0.800 61.526 62.300 0.044 0.000 0.868 178 V CB 1.431 33.284 31.823 0.051 0.000 0.982 178 V HN 0.283 nan 8.190 nan 0.000 0.443 179 H N 4.805 123.968 119.070 0.156 0.000 2.632 179 H HA 0.752 5.306 4.556 -0.003 0.000 0.258 179 H C -0.969 174.433 175.328 0.122 0.000 1.278 179 H CA 0.009 56.201 56.048 0.241 0.000 1.352 179 H CB 0.921 30.837 29.762 0.257 0.000 1.418 179 H HN 0.667 nan 8.280 nan 0.000 0.513 180 V N 3.306 123.149 119.914 -0.119 0.000 3.160 180 V HA 0.688 4.806 4.120 -0.003 0.000 0.310 180 V C -0.640 175.300 176.094 -0.256 0.000 1.181 180 V CA -0.399 61.770 62.300 -0.219 0.000 1.047 180 V CB 2.645 34.370 31.823 -0.163 0.000 1.068 180 V HN 0.734 nan 8.190 nan 0.000 0.441 181 T N 1.268 115.662 114.554 -0.267 0.000 2.843 181 T HA 0.415 4.763 4.350 -0.003 0.000 0.302 181 T C -1.708 172.774 174.700 -0.363 0.000 1.232 181 T CA -0.418 61.517 62.100 -0.274 0.000 1.009 181 T CB 1.617 70.385 68.868 -0.167 0.000 1.254 181 T HN 1.008 nan 8.240 nan 0.000 0.504 182 D N 0.198 120.380 120.400 -0.363 0.000 2.549 182 D HA 0.245 4.883 4.640 -0.003 0.000 0.270 182 D C 0.499 176.531 176.300 -0.447 0.000 1.181 182 D CA -0.319 53.432 54.000 -0.416 0.000 1.070 182 D CB 0.542 41.175 40.800 -0.278 0.000 1.154 182 D HN 0.429 nan 8.370 nan 0.000 0.602 183 Y N 0.128 120.259 120.300 -0.282 0.000 2.090 183 Y HA -0.175 4.374 4.550 -0.003 0.000 0.274 183 Y C 2.955 178.638 175.900 -0.362 0.000 1.110 183 Y CA 2.152 60.021 58.100 -0.385 0.000 1.092 183 Y CB -1.505 36.783 38.460 -0.286 0.000 0.992 183 Y HN 0.627 nan 8.280 nan 0.000 0.479 184 T N -0.736 113.772 114.554 -0.078 0.000 2.578 184 T HA -0.427 3.921 4.350 -0.003 0.000 0.252 184 T C 1.698 176.330 174.700 -0.114 0.000 1.192 184 T CA 2.282 64.320 62.100 -0.102 0.000 1.143 184 T CB -1.341 67.469 68.868 -0.097 0.000 0.848 184 T HN 0.378 nan 8.240 nan 0.000 0.450 185 N N 2.157 120.783 118.700 -0.122 0.000 2.011 185 N HA -0.056 4.682 4.740 -0.003 0.000 0.199 185 N C 2.433 177.901 175.510 -0.070 0.000 1.047 185 N CA 2.069 55.063 53.050 -0.093 0.000 0.863 185 N CB -0.888 37.544 38.487 -0.091 0.000 1.056 185 N HN 0.659 nan 8.380 nan 0.000 0.427 186 A N 0.328 123.055 122.820 -0.155 0.000 1.927 186 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 186 A C 2.033 179.560 177.584 -0.096 0.000 1.185 186 A CA 2.386 54.315 52.037 -0.180 0.000 0.639 186 A CB -1.277 17.292 19.000 -0.718 0.000 0.820 186 A HN 0.516 nan 8.150 nan 0.000 0.451 187 S N -1.761 113.847 115.700 -0.154 0.000 2.641 187 S HA -0.009 4.459 4.470 -0.003 0.000 0.239 187 S C 1.270 175.854 174.600 -0.028 0.000 0.972 187 S CA 0.799 59.019 58.200 0.034 0.000 0.954 187 S CB -0.179 63.023 63.200 0.003 0.000 0.767 187 S HN 0.427 nan 8.310 nan 0.000 0.539 188 R N 0.812 121.303 120.500 -0.016 0.000 2.508 188 R HA 0.213 4.551 4.340 -0.003 0.000 0.300 188 R C 1.565 177.897 176.300 0.054 0.000 0.970 188 R CA 0.878 56.945 56.100 -0.055 0.000 1.102 188 R CB -0.470 29.825 30.300 -0.008 0.000 1.246 188 R HN 0.724 nan 8.270 nan 0.000 0.539 189 T N -2.885 111.748 114.554 0.132 0.000 3.009 189 T HA 0.115 4.463 4.350 -0.003 0.000 0.258 189 T C 1.489 176.285 174.700 0.161 0.000 1.063 189 T CA 0.829 63.060 62.100 0.218 0.000 1.139 189 T CB 0.295 69.380 68.868 0.361 0.000 0.890 189 T HN 0.196 nan 8.240 nan 0.000 0.471 190 M N -1.150 118.503 119.600 0.088 0.000 2.986 190 M HA -0.206 4.272 4.480 -0.003 0.000 0.204 190 M C 0.889 177.270 176.300 0.135 0.000 0.599 190 M CA 0.679 56.007 55.300 0.045 0.000 0.781 190 M CB -1.632 31.021 32.600 0.089 0.000 2.794 190 M HN 0.238 nan 8.290 nan 0.000 0.290 191 L N -0.300 121.059 121.223 0.227 0.000 2.141 191 L HA -0.011 4.328 4.340 -0.003 0.000 0.209 191 L C 1.025 178.263 176.870 0.614 0.000 1.094 191 L CA 1.153 56.185 54.840 0.320 0.000 0.763 191 L CB -0.359 41.822 42.059 0.203 0.000 0.908 191 L HN 0.389 nan 8.230 nan 0.000 0.437 192 F N 0.780 121.015 119.950 0.476 0.000 2.399 192 F HA 0.291 4.816 4.527 -0.003 0.000 0.334 192 F C 0.541 176.369 175.800 0.047 0.000 1.097 192 F CA -0.979 57.164 58.000 0.238 0.000 1.076 192 F CB 0.718 39.692 39.000 -0.043 0.000 1.162 192 F HN -0.160 nan 8.300 nan 0.000 0.495 193 N N 6.254 124.422 118.700 -0.888 0.000 2.420 193 N HA 0.097 4.835 4.740 -0.003 0.000 0.249 193 N C 1.013 176.205 175.510 -0.529 0.000 1.033 193 N CA -0.174 52.547 53.050 -0.548 0.000 0.944 193 N CB 0.717 38.956 38.487 -0.413 0.000 1.113 193 N HN 0.844 nan 8.380 nan 0.000 0.502 194 I N 1.141 121.610 120.570 -0.168 0.000 2.916 194 I HA -0.083 4.085 4.170 -0.003 0.000 0.267 194 I C 0.609 176.589 176.117 -0.229 0.000 1.263 194 I CA 0.898 62.142 61.300 -0.092 0.000 1.471 194 I CB -0.148 37.830 38.000 -0.037 0.000 1.089 194 I HN 0.410 nan 8.210 nan 0.000 0.468 195 H N 0.520 119.537 119.070 -0.089 0.000 2.337 195 H HA 0.039 4.593 4.556 -0.003 0.000 0.311 195 H C 2.319 177.591 175.328 -0.094 0.000 1.054 195 H CA 1.815 57.824 56.048 -0.065 0.000 1.385 195 H CB -0.359 29.332 29.762 -0.119 0.000 1.437 195 H HN 0.115 nan 8.280 nan 0.000 0.553 196 T N 0.353 114.896 114.554 -0.018 0.000 2.720 196 T HA -0.103 4.245 4.350 -0.003 0.000 0.268 196 T C -0.001 174.598 174.700 -0.168 0.000 1.037 196 T CA 1.486 63.524 62.100 -0.104 0.000 1.144 196 T CB -0.155 68.610 68.868 -0.171 0.000 0.864 196 T HN 0.196 nan 8.240 nan 0.000 0.444 197 L N 1.185 122.220 121.223 -0.313 0.000 4.021 197 L HA -0.063 4.275 4.340 -0.003 0.000 0.400 197 L C -0.300 176.424 176.870 -0.243 0.000 1.180 197 L CA 0.776 55.503 54.840 -0.188 0.000 0.904 197 L CB -2.315 39.698 42.059 -0.078 0.000 2.111 197 L HN 0.620 nan 8.230 nan 0.000 0.722 198 D N -1.855 118.005 120.400 -0.901 0.000 2.663 198 D HA 0.125 4.763 4.640 -0.003 0.000 0.233 198 D C -0.247 175.665 176.300 -0.647 0.000 1.240 198 D CA -0.618 52.986 54.000 -0.660 0.000 0.774 198 D CB 0.654 41.367 40.800 -0.145 0.000 1.443 198 D HN 0.049 nan 8.370 nan 0.000 0.441 199 W N 1.996 123.289 121.300 -0.012 0.000 2.568 199 W HA -0.020 4.638 4.660 -0.004 0.000 0.343 199 W C 1.086 177.584 176.519 -0.034 0.000 1.097 199 W CA -0.150 57.222 57.345 0.046 0.000 1.171 199 W CB 0.126 29.672 29.460 0.144 0.000 1.142 199 W HN 0.145 nan 8.180 nan 0.000 0.569 200 D N 4.539 125.072 120.400 0.222 0.000 2.383 200 D HA -0.089 4.549 4.640 -0.003 0.000 0.252 200 D C 0.982 177.387 176.300 0.175 0.000 1.166 200 D CA 0.145 54.233 54.000 0.147 0.000 0.879 200 D CB 0.834 41.723 40.800 0.148 0.000 1.164 200 D HN 0.505 nan 8.370 nan 0.000 0.462 201 D N 4.156 124.639 120.400 0.139 0.000 2.149 201 D HA -0.179 4.459 4.640 -0.003 0.000 0.201 201 D C 1.595 177.941 176.300 0.076 0.000 0.972 201 D CA 0.447 54.508 54.000 0.101 0.000 0.835 201 D CB 0.117 40.961 40.800 0.073 0.000 0.966 201 D HN 0.454 nan 8.370 nan 0.000 0.476 202 K N 0.075 120.527 120.400 0.087 0.000 2.044 202 K HA -0.190 4.128 4.320 -0.003 0.000 0.210 202 K C 2.186 178.817 176.600 0.051 0.000 1.049 202 K CA 1.181 57.478 56.287 0.017 0.000 0.927 202 K CB 0.014 32.458 32.500 -0.092 0.000 0.713 202 K HN -0.111 nan 8.250 nan 0.000 0.443 203 M N 0.451 120.136 119.600 0.142 0.000 2.067 203 M HA -0.124 4.355 4.480 -0.003 0.000 0.260 203 M C 2.040 178.375 176.300 0.058 0.000 1.069 203 M CA 1.442 56.818 55.300 0.126 0.000 1.117 203 M CB -0.917 31.786 32.600 0.172 0.000 1.334 203 M HN 0.144 nan 8.290 nan 0.000 0.407 204 L N -0.093 121.162 121.223 0.053 0.000 2.191 204 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 204 L C 2.379 179.240 176.870 -0.015 0.000 1.103 204 L CA 1.523 56.361 54.840 -0.003 0.000 0.769 204 L CB -1.043 41.009 42.059 -0.011 0.000 0.908 204 L HN 0.421 nan 8.230 nan 0.000 0.438 205 E N -0.157 120.043 120.200 0.000 0.000 2.011 205 E HA -0.147 4.201 4.350 -0.003 0.000 0.191 205 E C 2.303 178.890 176.600 -0.022 0.000 0.979 205 E CA 1.181 57.572 56.400 -0.016 0.000 0.822 205 E CB -0.237 29.452 29.700 -0.018 0.000 0.782 205 E HN 0.115 nan 8.360 nan 0.000 0.459 206 V N 1.568 121.471 119.914 -0.018 0.000 2.280 206 V HA -0.316 3.802 4.120 -0.003 0.000 0.258 206 V C 2.454 178.543 176.094 -0.009 0.000 1.081 206 V CA 2.135 64.426 62.300 -0.015 0.000 1.070 206 V CB -0.338 31.484 31.823 -0.002 0.000 0.666 206 V HN 0.330 nan 8.190 nan 0.000 0.450 207 L N -0.877 120.343 121.223 -0.006 0.000 2.446 207 L HA 0.117 4.455 4.340 -0.003 0.000 0.219 207 L C 1.153 178.000 176.870 -0.039 0.000 1.116 207 L CA 0.892 55.722 54.840 -0.015 0.000 0.844 207 L CB -0.221 41.827 42.059 -0.018 0.000 0.970 207 L HN 0.485 nan 8.230 nan 0.000 0.457 208 D N 0.860 121.234 120.400 -0.043 0.000 2.775 208 D HA -0.196 4.442 4.640 -0.003 0.000 0.235 208 D C -0.337 175.920 176.300 -0.072 0.000 1.120 208 D CA 0.415 54.383 54.000 -0.054 0.000 0.708 208 D CB -1.031 39.737 40.800 -0.055 0.000 1.084 208 D HN 0.164 nan 8.370 nan 0.000 0.434 209 I N 0.327 120.845 120.570 -0.087 0.000 2.359 209 I HA 0.318 4.486 4.170 -0.003 0.000 0.294 209 I C -1.781 174.270 176.117 -0.109 0.000 0.987 209 I CA -1.872 59.355 61.300 -0.122 0.000 1.225 209 I CB 1.423 39.318 38.000 -0.175 0.000 1.366 209 I HN -0.142 nan 8.210 nan 0.000 0.466 210 P HA 0.129 nan 4.420 nan 0.000 0.271 210 P C 0.581 177.826 177.300 -0.093 0.000 1.233 210 P CA -0.066 62.986 63.100 -0.079 0.000 0.764 210 P CB 0.491 32.149 31.700 -0.069 0.000 0.825 211 R N 2.912 123.368 120.500 -0.073 0.000 2.249 211 R HA -0.207 4.132 4.340 -0.003 0.000 0.230 211 R C 1.046 177.321 176.300 -0.042 0.000 1.121 211 R CA 1.583 57.639 56.100 -0.074 0.000 0.997 211 R CB 0.055 30.347 30.300 -0.012 0.000 0.867 211 R HN 0.386 nan 8.270 nan 0.000 0.465 212 E N 0.459 120.639 120.200 -0.033 0.000 2.077 212 E HA -0.237 4.112 4.350 -0.003 0.000 0.193 212 E C 1.939 178.526 176.600 -0.023 0.000 0.989 212 E CA 1.905 58.295 56.400 -0.017 0.000 0.800 212 E CB -0.372 29.313 29.700 -0.024 0.000 0.746 212 E HN 0.557 nan 8.360 nan 0.000 0.452 213 M N 0.338 119.907 119.600 -0.050 0.000 2.229 213 M HA -0.009 4.469 4.480 -0.003 0.000 0.264 213 M C 0.588 176.946 176.300 0.097 0.000 1.063 213 M CA 0.920 56.196 55.300 -0.040 0.000 1.114 213 M CB -0.744 31.821 32.600 -0.059 0.000 1.387 213 M HN -0.091 nan 8.290 nan 0.000 0.420 214 L N 2.329 123.573 121.223 0.035 0.000 2.492 214 L HA 0.184 4.522 4.340 -0.003 0.000 0.280 214 L C -2.187 174.843 176.870 0.267 0.000 1.240 214 L CA -1.519 53.351 54.840 0.051 0.000 0.831 214 L CB -0.916 40.837 42.059 -0.511 0.000 1.100 214 L HN 0.111 nan 8.230 nan 0.000 0.505 215 P HA 0.279 nan 4.420 nan 0.000 0.310 215 P C -1.351 175.987 177.300 0.064 0.000 1.292 215 P CA -0.805 62.095 63.100 -0.334 0.000 0.861 215 P CB 1.167 32.231 31.700 -1.059 0.000 1.337 216 E N -0.199 119.983 120.200 -0.030 0.000 2.223 216 E HA 0.252 4.600 4.350 -0.003 0.000 0.282 216 E C -0.440 176.133 176.600 -0.046 0.000 1.046 216 E CA -0.579 55.849 56.400 0.048 0.000 0.857 216 E CB 0.692 30.415 29.700 0.038 0.000 1.055 216 E HN 0.089 nan 8.360 nan 0.000 0.409 217 V N 5.827 125.700 119.914 -0.067 0.000 2.585 217 V HA 0.088 4.206 4.120 -0.003 0.000 0.296 217 V C 0.850 176.733 176.094 -0.352 0.000 1.035 217 V CA 0.449 62.571 62.300 -0.297 0.000 1.084 217 V CB 0.572 32.139 31.823 -0.427 0.000 0.953 217 V HN 0.643 nan 8.190 nan 0.000 0.483 218 R N 3.271 123.455 120.500 -0.527 0.000 3.076 218 R HA 0.599 4.938 4.340 -0.003 0.000 0.239 218 R C -0.396 175.478 176.300 -0.710 0.000 1.392 218 R CA -1.151 54.678 56.100 -0.451 0.000 1.044 218 R CB 1.483 31.739 30.300 -0.073 0.000 1.389 218 R HN 0.533 nan 8.270 nan 0.000 0.498 219 R N -0.269 120.077 120.500 -0.256 0.000 2.528 219 R HA 0.217 4.556 4.340 -0.003 0.000 0.271 219 R C 1.075 177.356 176.300 -0.032 0.000 1.056 219 R CA -0.106 55.891 56.100 -0.171 0.000 1.117 219 R CB 0.942 31.230 30.300 -0.021 0.000 1.085 219 R HN 0.529 nan 8.270 nan 0.000 0.530 220 S N -0.162 115.516 115.700 -0.036 0.000 2.428 220 S HA -0.068 4.400 4.470 -0.003 0.000 0.230 220 S C 0.705 175.327 174.600 0.036 0.000 1.014 220 S CA 0.757 58.940 58.200 -0.029 0.000 0.957 220 S CB 0.195 63.326 63.200 -0.116 0.000 0.784 220 S HN 0.466 nan 8.310 nan 0.000 0.499 221 S N 1.181 116.881 115.700 0.000 0.000 2.669 221 S HA 0.524 4.992 4.470 -0.003 0.000 0.315 221 S C -0.928 173.613 174.600 -0.098 0.000 1.106 221 S CA -0.610 57.582 58.200 -0.013 0.000 1.107 221 S CB 0.471 63.671 63.200 -0.001 0.000 0.990 221 S HN 0.438 nan 8.310 nan 0.000 0.471 222 E N 3.599 123.622 120.200 -0.295 0.000 2.935 222 E HA 0.189 4.537 4.350 -0.003 0.000 0.321 222 E C -1.523 174.533 176.600 -0.906 0.000 1.070 222 E CA -0.706 55.408 56.400 -0.476 0.000 0.882 222 E CB 0.461 29.953 29.700 -0.345 0.000 1.224 222 E HN 0.377 nan 8.360 nan 0.000 0.445 223 V N 4.678 124.292 119.914 -0.501 0.000 2.814 223 V HA -0.046 4.072 4.120 -0.003 0.000 0.307 223 V C 0.046 175.827 176.094 -0.522 0.000 1.089 223 V CA 1.051 63.097 62.300 -0.422 0.000 1.212 223 V CB -0.011 31.700 31.823 -0.188 0.000 0.912 223 V HN 0.738 nan 8.190 nan 0.000 0.497 224 Y N 1.443 121.733 120.300 -0.017 0.000 2.476 224 Y HA 0.562 5.110 4.550 -0.003 0.000 0.261 224 Y C 0.986 176.876 175.900 -0.016 0.000 1.077 224 Y CA 0.442 58.529 58.100 -0.021 0.000 1.240 224 Y CB 0.799 39.243 38.460 -0.027 0.000 1.317 224 Y HN 0.911 nan 8.280 nan 0.000 0.540 225 G N 0.097 108.953 108.800 0.094 0.000 2.351 225 G HA2 0.460 4.418 3.960 -0.003 0.000 0.279 225 G HA3 0.460 4.418 3.960 -0.003 0.000 0.279 225 G C -1.902 173.024 174.900 0.043 0.000 1.297 225 G CA -0.921 44.217 45.100 0.062 0.000 0.886 225 G HN -0.053 nan 8.290 nan 0.000 0.493 226 Q N -1.374 118.442 119.800 0.027 0.000 2.630 226 Q HA 0.707 5.045 4.340 -0.003 0.000 0.295 226 Q C -1.507 174.499 176.000 0.011 0.000 0.944 226 Q CA -1.094 54.721 55.803 0.019 0.000 0.766 226 Q CB 2.027 30.768 28.738 0.005 0.000 1.471 226 Q HN 0.645 nan 8.270 nan 0.000 0.416 227 T N 0.479 115.041 114.554 0.014 0.000 2.916 227 T HA 0.476 4.824 4.350 -0.003 0.000 0.292 227 T C -0.918 173.788 174.700 0.009 0.000 1.055 227 T CA -0.804 61.304 62.100 0.013 0.000 1.009 227 T CB 1.261 70.149 68.868 0.034 0.000 1.118 227 T HN 0.544 nan 8.240 nan 0.000 0.497 228 N N 2.200 120.904 118.700 0.006 0.000 2.626 228 N HA 0.303 5.041 4.740 -0.003 0.000 0.242 228 N C 0.118 175.635 175.510 0.013 0.000 1.005 228 N CA -0.907 52.145 53.050 0.004 0.000 0.905 228 N CB 0.200 38.683 38.487 -0.008 0.000 1.128 228 N HN 0.736 nan 8.380 nan 0.000 0.512 229 I N 0.774 121.352 120.570 0.014 0.000 3.731 229 I HA 0.517 4.685 4.170 -0.003 0.000 0.341 229 I C 0.662 176.785 176.117 0.009 0.000 1.532 229 I CA -0.426 60.884 61.300 0.016 0.000 1.163 229 I CB -0.646 37.363 38.000 0.015 0.000 1.339 229 I HN 0.481 nan 8.210 nan 0.000 0.449 230 G N 1.373 110.177 108.800 0.007 0.000 2.697 230 G HA2 0.176 4.134 3.960 -0.003 0.000 0.240 230 G HA3 0.176 4.134 3.960 -0.003 0.000 0.240 230 G C 0.103 175.007 174.900 0.006 0.000 1.346 230 G CA -0.040 45.063 45.100 0.005 0.000 0.887 230 G HN 1.744 nan 8.290 nan 0.000 0.569 231 G N -3.168 105.634 108.800 0.005 0.000 2.306 231 G HA2 0.518 4.476 3.960 -0.003 0.000 0.262 231 G HA3 0.518 4.476 3.960 -0.003 0.000 0.262 231 G C 1.207 176.110 174.900 0.005 0.000 1.263 231 G CA 1.747 46.851 45.100 0.006 0.000 1.088 231 G HN 2.288 nan 8.290 nan 0.000 0.489 232 K N -1.105 119.298 120.400 0.007 0.000 2.052 232 K HA 0.388 4.706 4.320 -0.003 0.000 0.215 232 K C 2.409 179.011 176.600 0.003 0.000 1.053 232 K CA 2.884 59.174 56.287 0.005 0.000 0.934 232 K CB -0.988 31.515 32.500 0.006 0.000 0.717 232 K HN 2.850 nan 8.250 nan 0.000 0.450 233 G N -4.044 104.758 108.800 0.002 0.000 2.931 233 G HA2 0.509 4.467 3.960 -0.003 0.000 0.675 233 G HA3 0.509 4.467 3.960 -0.003 0.000 0.675 233 G C 0.857 175.757 174.900 -0.001 0.000 1.339 233 G CA 0.478 45.578 45.100 0.000 0.000 0.866 233 G HN 1.766 nan 8.290 nan 0.000 0.616 234 G N 0.203 109.002 108.800 -0.002 0.000 2.234 234 G HA2 0.036 3.994 3.960 -0.003 0.000 0.235 234 G HA3 0.036 3.994 3.960 -0.003 0.000 0.235 234 G C 0.826 175.724 174.900 -0.003 0.000 0.997 234 G CA 0.905 46.003 45.100 -0.003 0.000 0.623 234 G HN 2.420 nan 8.290 nan 0.000 0.514 235 T N -0.066 114.488 114.554 0.000 0.000 2.853 235 T HA 0.588 4.936 4.350 -0.003 0.000 0.298 235 T C 0.064 174.765 174.700 0.002 0.000 0.978 235 T CA 0.244 62.346 62.100 0.002 0.000 1.152 235 T CB 2.133 71.005 68.868 0.007 0.000 0.914 235 T HN 0.556 nan 8.240 nan 0.000 0.539 236 R N 2.062 122.563 120.500 0.001 0.000 2.673 236 R HA 0.609 4.947 4.340 -0.003 0.000 0.281 236 R C -1.131 175.171 176.300 0.004 0.000 0.991 236 R CA -0.811 55.289 56.100 0.001 0.000 0.896 236 R CB 1.126 31.424 30.300 -0.004 0.000 1.201 236 R HN 0.666 nan 8.270 nan 0.000 0.457 237 I N 4.421 124.995 120.570 0.008 0.000 2.530 237 I HA 0.530 4.698 4.170 -0.003 0.000 0.297 237 I C -2.361 173.764 176.117 0.013 0.000 1.011 237 I CA -2.390 58.916 61.300 0.010 0.000 1.107 237 I CB 1.997 40.006 38.000 0.015 0.000 1.285 237 I HN 0.445 nan 8.210 nan 0.000 0.436 238 P HA 0.491 nan 4.420 nan 0.000 0.290 238 P C -0.789 176.532 177.300 0.034 0.000 1.283 238 P CA -0.653 62.455 63.100 0.014 0.000 0.869 238 P CB 1.753 33.449 31.700 -0.008 0.000 1.100 239 I N 1.630 122.243 120.570 0.071 0.000 2.307 239 I HA 0.140 4.309 4.170 -0.003 0.000 0.287 239 I C 0.957 177.160 176.117 0.144 0.000 1.054 239 I CA 0.209 61.596 61.300 0.145 0.000 1.218 239 I CB 0.344 38.472 38.000 0.214 0.000 1.398 239 I HN 0.206 nan 8.210 nan 0.000 0.475 240 S N 3.343 119.084 115.700 0.069 0.000 2.535 240 S HA 0.306 4.774 4.470 -0.003 0.000 0.214 240 S C 0.780 175.408 174.600 0.048 0.000 0.980 240 S CA -0.209 57.956 58.200 -0.058 0.000 0.907 240 S CB 0.552 63.747 63.200 -0.009 0.000 0.790 240 S HN 0.752 nan 8.310 nan 0.000 0.510 241 G N 0.873 109.838 108.800 0.275 0.000 2.719 241 G HA2 0.723 4.681 3.960 -0.003 0.000 0.298 241 G HA3 0.723 4.681 3.960 -0.003 0.000 0.298 241 G C -1.448 173.582 174.900 0.218 0.000 1.411 241 G CA -0.553 44.696 45.100 0.249 0.000 0.991 241 G HN 0.201 nan 8.290 nan 0.000 0.509 242 I N 0.208 120.849 120.570 0.119 0.000 2.841 242 I HA 0.724 4.892 4.170 -0.003 0.000 0.298 242 I C -0.427 175.659 176.117 -0.051 0.000 1.304 242 I CA -0.946 60.342 61.300 -0.020 0.000 1.019 242 I CB 2.452 40.342 38.000 -0.182 0.000 1.282 242 I HN 0.934 nan 8.210 nan 0.000 0.432 243 A N 2.897 125.679 122.820 -0.064 0.000 2.586 243 A HA 0.658 4.976 4.320 -0.003 0.000 0.296 243 A C -0.607 176.937 177.584 -0.067 0.000 1.040 243 A CA -0.252 51.739 52.037 -0.076 0.000 0.701 243 A CB 1.039 19.997 19.000 -0.070 0.000 1.277 243 A HN 0.901 nan 8.150 nan 0.000 0.413 244 G N 0.840 109.591 108.800 -0.082 0.000 2.380 244 G HA2 0.373 4.331 3.960 -0.003 0.000 0.242 244 G HA3 0.373 4.331 3.960 -0.003 0.000 0.242 244 G C 0.605 175.450 174.900 -0.091 0.000 1.298 244 G CA 0.599 45.644 45.100 -0.092 0.000 0.878 244 G HN 1.072 nan 8.290 nan 0.000 0.542 245 D N 1.895 122.237 120.400 -0.097 0.000 2.133 245 D HA -0.253 4.385 4.640 -0.003 0.000 0.192 245 D C 1.863 178.104 176.300 -0.100 0.000 1.001 245 D CA 1.481 55.432 54.000 -0.080 0.000 0.844 245 D CB -0.165 40.592 40.800 -0.072 0.000 0.944 245 D HN 0.327 nan 8.370 nan 0.000 0.447 246 Q N 0.272 119.954 119.800 -0.198 0.000 2.077 246 Q HA -0.176 4.162 4.340 -0.003 0.000 0.206 246 Q C 2.400 178.362 176.000 -0.063 0.000 0.989 246 Q CA 1.798 57.494 55.803 -0.178 0.000 0.853 246 Q CB -0.686 27.851 28.738 -0.335 0.000 0.907 246 Q HN 0.562 nan 8.270 nan 0.000 0.418 247 Q N 0.001 119.762 119.800 -0.064 0.000 2.079 247 Q HA -0.017 4.321 4.340 -0.003 0.000 0.200 247 Q C 2.014 178.028 176.000 0.024 0.000 0.974 247 Q CA 1.579 57.372 55.803 -0.018 0.000 0.840 247 Q CB -0.397 28.316 28.738 -0.042 0.000 0.898 247 Q HN 0.433 nan 8.270 nan 0.000 0.430 248 A N 0.868 123.693 122.820 0.008 0.000 1.940 248 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 248 A C 2.278 179.913 177.584 0.084 0.000 1.176 248 A CA 1.676 53.747 52.037 0.056 0.000 0.631 248 A CB -0.990 18.025 19.000 0.025 0.000 0.814 248 A HN 0.397 nan 8.150 nan 0.000 0.446 249 A N -0.558 122.287 122.820 0.042 0.000 1.902 249 A HA -0.056 4.262 4.320 -0.003 0.000 0.217 249 A C 2.093 179.712 177.584 0.059 0.000 1.181 249 A CA 1.770 53.829 52.037 0.037 0.000 0.623 249 A CB -0.604 18.419 19.000 0.038 0.000 0.818 249 A HN 0.604 nan 8.150 nan 0.000 0.443 250 L N -1.677 119.597 121.223 0.086 0.000 2.046 250 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 250 L C 2.136 179.092 176.870 0.143 0.000 1.077 250 L CA 1.942 56.844 54.840 0.103 0.000 0.747 250 L CB -1.065 41.057 42.059 0.106 0.000 0.896 250 L HN 0.434 nan 8.230 nan 0.000 0.432 251 F N 0.160 120.120 119.950 0.017 0.000 2.128 251 F HA 0.045 4.570 4.527 -0.004 0.000 0.295 251 F C 2.285 178.120 175.800 0.059 0.000 1.100 251 F CA 1.472 59.497 58.000 0.042 0.000 1.260 251 F CB -0.834 38.194 39.000 0.048 0.000 1.009 251 F HN 0.130 nan 8.300 nan 0.000 0.476 252 G N -0.996 107.832 108.800 0.046 0.000 2.470 252 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.220 252 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.220 252 G C 1.385 176.229 174.900 -0.094 0.000 1.121 252 G CA 0.642 45.648 45.100 -0.157 0.000 0.766 252 G HN 0.325 nan 8.290 nan 0.000 0.553 253 Q N -0.954 118.824 119.800 -0.038 0.000 2.444 253 Q HA 0.245 4.584 4.340 -0.003 0.000 0.206 253 Q C 1.010 176.986 176.000 -0.040 0.000 0.948 253 Q CA -0.261 55.531 55.803 -0.018 0.000 0.946 253 Q CB -0.106 28.642 28.738 0.018 0.000 1.027 253 Q HN 0.178 nan 8.270 nan 0.000 0.513 254 L N -1.437 119.724 121.223 -0.104 0.000 4.089 254 L HA -0.234 4.104 4.340 -0.003 0.000 0.408 254 L C -0.870 175.943 176.870 -0.095 0.000 1.184 254 L CA 0.400 55.133 54.840 -0.178 0.000 0.947 254 L CB -2.615 39.362 42.059 -0.136 0.000 2.066 254 L HN 0.259 nan 8.230 nan 0.000 0.851 255 C N -0.673 118.611 119.300 -0.027 0.000 2.210 255 C HA 0.467 4.925 4.460 -0.003 0.000 0.377 255 C C 1.904 176.930 174.990 0.060 0.000 1.037 255 C CA -0.316 58.716 59.018 0.023 0.000 1.405 255 C CB -0.390 27.377 27.740 0.045 0.000 1.802 255 C HN 0.364 nan 8.230 nan 0.000 0.495 256 V N 2.242 122.180 119.914 0.040 0.000 3.645 256 V HA 0.092 4.210 4.120 -0.003 0.000 0.275 256 V C 0.956 177.094 176.094 0.072 0.000 1.356 256 V CA 0.868 63.219 62.300 0.087 0.000 1.051 256 V CB -0.064 31.787 31.823 0.046 0.000 0.828 256 V HN 0.708 nan 8.190 nan 0.000 0.441 257 K N 1.476 121.904 120.400 0.047 0.000 2.118 257 K HA 0.370 4.688 4.320 -0.003 0.000 0.254 257 K C -0.010 176.619 176.600 0.048 0.000 0.961 257 K CA -0.490 55.822 56.287 0.043 0.000 0.876 257 K CB 1.762 34.279 32.500 0.028 0.000 1.077 257 K HN 0.299 nan 8.250 nan 0.000 0.440 258 E N 0.481 120.710 120.200 0.048 0.000 2.529 258 E HA -0.026 4.322 4.350 -0.003 0.000 0.259 258 E C 0.561 177.186 176.600 0.042 0.000 0.966 258 E CA 0.909 57.339 56.400 0.050 0.000 0.937 258 E CB -0.019 29.709 29.700 0.047 0.000 0.923 258 E HN 0.756 nan 8.360 nan 0.000 0.468 259 G N 3.858 112.686 108.800 0.047 0.000 2.175 259 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.244 259 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.244 259 G C 0.177 175.103 174.900 0.043 0.000 0.982 259 G CA 0.247 45.372 45.100 0.042 0.000 0.641 259 G HN 0.520 nan 8.290 nan 0.000 0.527 260 M N 1.125 120.752 119.600 0.045 0.000 2.146 260 M HA 0.626 5.104 4.480 -0.003 0.000 0.357 260 M C 0.523 176.855 176.300 0.052 0.000 1.261 260 M CA 0.323 55.649 55.300 0.044 0.000 1.106 260 M CB 1.477 34.100 32.600 0.037 0.000 1.612 260 M HN 0.442 nan 8.290 nan 0.000 0.470 261 A N 3.421 126.272 122.820 0.052 0.000 2.347 261 A HA 1.013 5.331 4.320 -0.003 0.000 0.301 261 A C -0.783 176.836 177.584 0.059 0.000 1.163 261 A CA -0.597 51.475 52.037 0.057 0.000 0.860 261 A CB 1.486 20.519 19.000 0.055 0.000 1.367 261 A HN 0.801 nan 8.150 nan 0.000 0.461 262 K N -0.249 120.191 120.400 0.066 0.000 2.625 262 K HA 0.508 4.826 4.320 -0.003 0.000 0.284 262 K C -1.832 174.813 176.600 0.076 0.000 0.984 262 K CA -0.542 55.790 56.287 0.075 0.000 0.865 262 K CB 0.845 33.391 32.500 0.077 0.000 1.468 262 K HN 0.460 nan 8.250 nan 0.000 0.407 263 N N 0.059 118.816 118.700 0.096 0.000 2.284 263 N HA 0.599 5.337 4.740 -0.003 0.000 0.300 263 N C -1.538 174.019 175.510 0.077 0.000 1.047 263 N CA -0.362 52.715 53.050 0.045 0.000 0.821 263 N CB 2.293 40.784 38.487 0.006 0.000 1.337 263 N HN 0.675 nan 8.380 nan 0.000 0.482 264 T N 2.910 117.438 114.554 -0.044 0.000 2.841 264 T HA 0.418 4.766 4.350 -0.003 0.000 0.285 264 T C -1.269 173.420 174.700 -0.017 0.000 0.991 264 T CA -0.245 61.910 62.100 0.091 0.000 0.966 264 T CB 0.367 69.330 68.868 0.159 0.000 0.962 264 T HN 0.228 nan 8.240 nan 0.000 0.438 265 Y N 1.867 122.240 120.300 0.121 0.000 2.686 265 Y HA 0.645 5.193 4.550 -0.003 0.000 0.331 265 Y C 0.663 176.640 175.900 0.129 0.000 0.996 265 Y CA -1.007 57.160 58.100 0.111 0.000 1.293 265 Y CB 1.115 39.612 38.460 0.062 0.000 1.092 265 Y HN 0.825 nan 8.280 nan 0.000 0.524 266 G N 0.153 109.126 108.800 0.287 0.000 3.264 266 G HA2 0.205 4.163 3.960 -0.003 0.000 0.168 266 G HA3 0.205 4.163 3.960 -0.003 0.000 0.168 266 G C 0.782 175.835 174.900 0.255 0.000 1.145 266 G CA -0.223 45.026 45.100 0.248 0.000 0.855 266 G HN 0.279 nan 8.290 nan 0.000 0.629 267 T N 0.231 114.943 114.554 0.263 0.000 2.701 267 T HA -0.063 4.285 4.350 -0.003 0.000 0.265 267 T C 1.212 176.104 174.700 0.320 0.000 1.032 267 T CA 1.993 64.263 62.100 0.284 0.000 1.158 267 T CB -0.568 68.513 68.868 0.354 0.000 0.854 267 T HN 0.846 nan 8.240 nan 0.000 0.463 268 G N -1.726 107.310 108.800 0.393 0.000 3.140 268 G HA2 0.524 4.482 3.960 -0.003 0.000 0.271 268 G HA3 0.524 4.482 3.960 -0.003 0.000 0.271 268 G C -1.459 173.454 174.900 0.022 0.000 1.370 268 G CA -0.535 44.716 45.100 0.251 0.000 1.014 268 G HN 0.374 nan 8.290 nan 0.000 0.541 269 C N -0.406 118.637 119.300 -0.429 0.000 2.455 269 C HA 0.834 5.292 4.460 -0.003 0.000 0.320 269 C C -1.590 172.933 174.990 -0.778 0.000 1.226 269 C CA -0.659 58.077 59.018 -0.471 0.000 1.569 269 C CB -0.206 27.274 27.740 -0.434 0.000 2.200 269 C HN 0.436 nan 8.230 nan 0.000 0.491 270 F N 4.098 123.974 119.950 -0.123 0.000 2.730 270 F HA 0.453 4.978 4.527 -0.004 0.000 0.335 270 F C -0.015 175.755 175.800 -0.051 0.000 1.212 270 F CA -0.558 57.416 58.000 -0.043 0.000 1.016 270 F CB 0.975 39.980 39.000 0.009 0.000 1.290 270 F HN 0.342 nan 8.300 nan 0.000 0.495 271 M N 4.883 124.551 119.600 0.113 0.000 2.209 271 M HA 0.713 5.192 4.480 -0.003 0.000 0.355 271 M C -1.716 174.656 176.300 0.120 0.000 1.171 271 M CA -0.500 54.844 55.300 0.074 0.000 1.069 271 M CB 1.181 33.788 32.600 0.011 0.000 1.622 271 M HN 0.678 nan 8.290 nan 0.000 0.459 272 L N 4.778 126.062 121.223 0.102 0.000 2.388 272 L HA 0.660 4.998 4.340 -0.003 0.000 0.264 272 L C -0.915 176.005 176.870 0.084 0.000 0.998 272 L CA -0.309 54.592 54.840 0.102 0.000 0.817 272 L CB 2.399 44.518 42.059 0.101 0.000 1.338 272 L HN 0.746 nan 8.230 nan 0.000 0.414 273 M N 2.562 122.212 119.600 0.083 0.000 2.267 273 M HA 0.369 4.847 4.480 -0.003 0.000 0.289 273 M C -1.198 175.149 176.300 0.078 0.000 1.043 273 M CA -0.543 54.802 55.300 0.074 0.000 0.928 273 M CB 1.734 34.375 32.600 0.068 0.000 1.613 273 M HN 0.591 nan 8.290 nan 0.000 0.450 274 N N 2.598 121.343 118.700 0.075 0.000 2.431 274 N HA 0.072 4.810 4.740 -0.003 0.000 0.265 274 N C 0.293 175.849 175.510 0.077 0.000 1.184 274 N CA 0.489 53.586 53.050 0.078 0.000 0.943 274 N CB 0.995 39.528 38.487 0.076 0.000 1.080 274 N HN 0.760 nan 8.380 nan 0.000 0.477 275 T N 0.784 115.393 114.554 0.092 0.000 3.186 275 T HA 0.340 4.688 4.350 -0.003 0.000 0.257 275 T C 1.049 175.805 174.700 0.093 0.000 1.029 275 T CA 0.095 62.245 62.100 0.085 0.000 0.916 275 T CB -0.274 68.646 68.868 0.088 0.000 1.041 275 T HN 0.647 nan 8.240 nan 0.000 0.562 276 G N 2.388 111.247 108.800 0.098 0.000 2.601 276 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.252 276 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.252 276 G C 0.346 175.335 174.900 0.148 0.000 1.294 276 G CA 0.081 45.239 45.100 0.096 0.000 0.912 276 G HN 0.433 nan 8.290 nan 0.000 0.574 277 E N 0.792 121.064 120.200 0.121 0.000 2.472 277 E HA 0.007 4.356 4.350 -0.003 0.000 0.200 277 E C 1.193 177.884 176.600 0.151 0.000 1.046 277 E CA 1.217 57.713 56.400 0.160 0.000 0.871 277 E CB -0.068 29.690 29.700 0.096 0.000 0.806 277 E HN 0.630 nan 8.360 nan 0.000 0.533 278 K N 0.516 120.963 120.400 0.077 0.000 2.244 278 K HA 0.560 4.878 4.320 -0.003 0.000 0.260 278 K C -0.853 175.674 176.600 -0.121 0.000 0.951 278 K CA -0.735 55.522 56.287 -0.050 0.000 0.826 278 K CB 1.726 34.206 32.500 -0.034 0.000 1.108 278 K HN -0.159 nan 8.250 nan 0.000 0.433 279 A N 3.912 126.483 122.820 -0.416 0.000 2.347 279 A HA 0.353 4.672 4.320 -0.003 0.000 0.287 279 A C -0.247 177.234 177.584 -0.172 0.000 1.199 279 A CA -0.748 51.013 52.037 -0.460 0.000 0.851 279 A CB 0.320 18.790 19.000 -0.883 0.000 1.118 279 A HN 0.544 nan 8.150 nan 0.000 0.525 280 V N 3.645 123.524 119.914 -0.058 0.000 2.465 280 V HA 0.225 4.343 4.120 -0.003 0.000 0.279 280 V C 0.623 176.710 176.094 -0.013 0.000 1.045 280 V CA -0.630 61.655 62.300 -0.024 0.000 0.938 280 V CB 1.186 33.012 31.823 0.006 0.000 0.986 280 V HN 0.926 nan 8.190 nan 0.000 0.467 281 K N 3.304 123.696 120.400 -0.014 0.000 2.276 281 K HA 0.318 4.637 4.320 -0.003 0.000 0.283 281 K C 0.249 176.855 176.600 0.010 0.000 1.044 281 K CA -0.085 56.198 56.287 -0.006 0.000 0.944 281 K CB 0.934 33.425 32.500 -0.016 0.000 1.012 281 K HN 0.725 nan 8.250 nan 0.000 0.472 282 S N 2.696 118.408 115.700 0.020 0.000 2.592 282 S HA 0.100 4.568 4.470 -0.003 0.000 0.271 282 S C 0.280 174.900 174.600 0.033 0.000 1.326 282 S CA -0.358 57.865 58.200 0.037 0.000 1.024 282 S CB 0.803 64.041 63.200 0.062 0.000 0.921 282 S HN 0.792 nan 8.310 nan 0.000 0.527 283 E N 2.284 122.509 120.200 0.041 0.000 2.536 283 E HA 0.098 4.446 4.350 -0.003 0.000 0.220 283 E C -0.027 176.603 176.600 0.051 0.000 0.876 283 E CA 0.177 56.600 56.400 0.038 0.000 1.190 283 E CB 0.036 29.754 29.700 0.030 0.000 1.191 283 E HN 0.725 nan 8.360 nan 0.000 0.557 284 N N 0.375 119.111 118.700 0.059 0.000 2.327 284 N HA 0.197 4.935 4.740 -0.003 0.000 0.231 284 N C 0.872 176.439 175.510 0.096 0.000 1.130 284 N CA 0.517 53.606 53.050 0.064 0.000 0.845 284 N CB 1.160 39.676 38.487 0.049 0.000 1.073 284 N HN 0.155 nan 8.380 nan 0.000 0.496 285 G N 0.092 108.979 108.800 0.145 0.000 2.195 285 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.246 285 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.246 285 G C 0.122 175.285 174.900 0.438 0.000 0.984 285 G CA -0.303 44.975 45.100 0.297 0.000 0.633 285 G HN 0.223 nan 8.290 nan 0.000 0.525 286 L N 0.620 121.993 121.223 0.249 0.000 2.472 286 L HA 0.532 4.870 4.340 -0.003 0.000 0.260 286 L C 1.019 178.003 176.870 0.190 0.000 1.209 286 L CA -0.385 54.599 54.840 0.241 0.000 0.817 286 L CB 0.619 42.767 42.059 0.148 0.000 1.106 286 L HN 0.062 nan 8.230 nan 0.000 0.479 287 L N 0.680 122.029 121.223 0.211 0.000 2.325 287 L HA 0.375 4.714 4.340 -0.003 0.000 0.278 287 L C -0.194 176.734 176.870 0.097 0.000 1.023 287 L CA -0.508 54.411 54.840 0.131 0.000 0.811 287 L CB 1.801 43.975 42.059 0.192 0.000 1.249 287 L HN 0.542 nan 8.230 nan 0.000 0.431 288 T N 1.206 115.787 114.554 0.044 0.000 2.743 288 T HA 0.413 4.761 4.350 -0.003 0.000 0.293 288 T C 0.083 174.816 174.700 0.055 0.000 0.945 288 T CA -0.073 62.058 62.100 0.052 0.000 1.030 288 T CB 1.433 70.317 68.868 0.027 0.000 0.912 288 T HN 0.696 nan 8.240 nan 0.000 0.483 289 T N 2.287 116.897 114.554 0.093 0.000 2.654 289 T HA 0.691 5.039 4.350 -0.003 0.000 0.289 289 T C -1.285 173.433 174.700 0.029 0.000 1.062 289 T CA -0.651 61.482 62.100 0.056 0.000 1.041 289 T CB 0.783 69.658 68.868 0.011 0.000 1.417 289 T HN 0.395 nan 8.240 nan 0.000 0.510 290 I N 1.899 122.426 120.570 -0.071 0.000 2.336 290 I HA 0.675 4.843 4.170 -0.003 0.000 0.292 290 I C 0.455 176.485 176.117 -0.145 0.000 0.991 290 I CA -0.334 60.839 61.300 -0.211 0.000 1.227 290 I CB 1.440 39.279 38.000 -0.268 0.000 1.366 290 I HN 0.778 nan 8.210 nan 0.000 0.466 291 A N 4.915 127.636 122.820 -0.165 0.000 2.637 291 A HA 0.794 5.112 4.320 -0.003 0.000 0.258 291 A C -1.035 176.478 177.584 -0.119 0.000 1.250 291 A CA -0.445 51.538 52.037 -0.091 0.000 0.931 291 A CB 0.996 19.980 19.000 -0.026 0.000 1.488 291 A HN 0.687 nan 8.150 nan 0.000 0.464 292 C N -0.837 118.419 119.300 -0.073 0.000 2.493 292 C HA 0.756 5.214 4.460 -0.003 0.000 0.326 292 C C 1.129 176.125 174.990 0.011 0.000 1.200 292 C CA -0.100 58.842 59.018 -0.126 0.000 1.739 292 C CB 0.861 28.358 27.740 -0.406 0.000 2.300 292 C HN 1.064 nan 8.230 nan 0.000 0.500 293 G N 2.076 110.882 108.800 0.010 0.000 2.543 293 G HA2 0.421 4.379 3.960 -0.003 0.000 0.290 293 G HA3 0.421 4.379 3.960 -0.003 0.000 0.290 293 G C -1.959 173.104 174.900 0.270 0.000 1.310 293 G CA -0.579 44.585 45.100 0.108 0.000 1.025 293 G HN 0.500 nan 8.290 nan 0.000 0.502 294 P HA 0.103 nan 4.420 nan 0.000 0.239 294 P C 0.926 178.389 177.300 0.271 0.000 1.184 294 P CA 0.955 64.221 63.100 0.278 0.000 0.760 294 P CB 0.538 32.310 31.700 0.120 0.000 0.884 295 T N -2.564 112.117 114.554 0.211 0.000 3.004 295 T HA 0.350 4.698 4.350 -0.003 0.000 0.266 295 T C 1.240 175.982 174.700 0.069 0.000 0.986 295 T CA 0.521 62.704 62.100 0.139 0.000 0.902 295 T CB 0.271 69.190 68.868 0.085 0.000 1.118 295 T HN 0.162 nan 8.240 nan 0.000 0.522 296 G N 2.676 111.459 108.800 -0.028 0.000 2.141 296 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.231 296 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.231 296 G C -0.325 174.522 174.900 -0.089 0.000 0.984 296 G CA -0.034 44.945 45.100 -0.202 0.000 0.660 296 G HN 0.569 nan 8.290 nan 0.000 0.525 297 E N 0.061 120.241 120.200 -0.033 0.000 2.242 297 E HA 0.632 4.980 4.350 -0.003 0.000 0.275 297 E C 0.516 177.084 176.600 -0.054 0.000 1.002 297 E CA -1.110 55.288 56.400 -0.004 0.000 0.841 297 E CB 2.062 31.769 29.700 0.011 0.000 1.109 297 E HN 0.218 nan 8.360 nan 0.000 0.394 298 V N 3.275 123.133 119.914 -0.092 0.000 2.699 298 V HA -0.154 3.964 4.120 -0.003 0.000 0.296 298 V C -0.193 175.753 176.094 -0.247 0.000 1.030 298 V CA 0.883 63.036 62.300 -0.246 0.000 1.219 298 V CB -1.250 30.335 31.823 -0.397 0.000 0.848 298 V HN 0.621 nan 8.190 nan 0.000 0.468 299 N N 3.514 122.042 118.700 -0.287 0.000 2.469 299 N HA 0.600 5.338 4.740 -0.003 0.000 0.286 299 N C -1.137 174.117 175.510 -0.428 0.000 1.275 299 N CA -0.616 52.309 53.050 -0.209 0.000 0.790 299 N CB 1.678 40.137 38.487 -0.046 0.000 1.446 299 N HN 0.431 nan 8.380 nan 0.000 0.501 300 Y N -0.138 120.145 120.300 -0.029 0.000 2.446 300 Y HA 0.734 5.282 4.550 -0.003 0.000 0.338 300 Y C 0.140 176.037 175.900 -0.005 0.000 1.055 300 Y CA -0.778 57.300 58.100 -0.036 0.000 1.101 300 Y CB 1.837 40.264 38.460 -0.054 0.000 1.221 300 Y HN 0.510 nan 8.280 nan 0.000 0.460 301 A N 2.897 125.806 122.820 0.148 0.000 2.454 301 A HA 0.779 5.097 4.320 -0.003 0.000 0.302 301 A C -1.733 175.919 177.584 0.113 0.000 1.079 301 A CA -0.805 51.299 52.037 0.111 0.000 0.731 301 A CB 1.260 20.307 19.000 0.078 0.000 1.299 301 A HN 0.768 nan 8.150 nan 0.000 0.413 302 L N 1.184 122.468 121.223 0.101 0.000 2.307 302 L HA 0.601 4.939 4.340 -0.003 0.000 0.282 302 L C 0.148 177.089 176.870 0.119 0.000 1.051 302 L CA -0.138 54.763 54.840 0.101 0.000 0.804 302 L CB 1.457 43.568 42.059 0.086 0.000 1.197 302 L HN 0.929 nan 8.230 nan 0.000 0.431 303 E N 2.423 122.712 120.200 0.148 0.000 2.308 303 E HA 0.567 4.915 4.350 -0.003 0.000 0.275 303 E C -1.078 175.667 176.600 0.242 0.000 0.890 303 E CA -0.782 55.733 56.400 0.192 0.000 0.754 303 E CB 2.078 31.913 29.700 0.226 0.000 1.207 303 E HN 0.601 nan 8.360 nan 0.000 0.426 304 G N 1.745 110.671 108.800 0.209 0.000 2.368 304 G HA2 0.659 4.617 3.960 -0.003 0.000 0.320 304 G HA3 0.659 4.617 3.960 -0.003 0.000 0.320 304 G C -1.052 173.939 174.900 0.152 0.000 1.158 304 G CA -0.347 44.852 45.100 0.166 0.000 0.912 304 G HN 0.536 nan 8.290 nan 0.000 0.456 305 A N 2.094 124.984 122.820 0.118 0.000 2.359 305 A HA 0.681 4.999 4.320 -0.003 0.000 0.303 305 A C -0.832 176.500 177.584 -0.419 0.000 1.066 305 A CA -0.501 51.497 52.037 -0.065 0.000 0.730 305 A CB 1.858 21.196 19.000 0.562 0.000 1.211 305 A HN 0.887 nan 8.150 nan 0.000 0.439 306 V N 4.049 123.578 119.914 -0.641 0.000 2.357 306 V HA 0.260 4.378 4.120 -0.003 0.000 0.284 306 V C 0.557 176.514 176.094 -0.229 0.000 1.018 306 V CA -0.334 61.684 62.300 -0.469 0.000 0.841 306 V CB 0.556 32.176 31.823 -0.338 0.000 0.991 306 V HN 0.864 nan 8.190 nan 0.000 0.437 307 F N 2.725 122.592 119.950 -0.138 0.000 2.171 307 F HA 0.075 4.600 4.527 -0.003 0.000 0.300 307 F C 1.099 176.966 175.800 0.111 0.000 1.090 307 F CA 0.913 58.949 58.000 0.060 0.000 1.293 307 F CB -0.201 38.796 39.000 -0.005 0.000 1.013 307 F HN 0.280 nan 8.300 nan 0.000 0.486 308 M N -0.886 118.863 119.600 0.249 0.000 2.093 308 M HA 0.534 5.012 4.480 -0.003 0.000 0.297 308 M C 0.221 176.618 176.300 0.163 0.000 0.938 308 M CA -0.346 55.086 55.300 0.220 0.000 0.920 308 M CB 1.287 34.057 32.600 0.284 0.000 1.517 308 M HN 0.067 nan 8.290 nan 0.000 0.427 309 A N 2.748 125.667 122.820 0.166 0.000 2.017 309 A HA 0.648 4.966 4.320 -0.003 0.000 0.194 309 A C 1.425 179.116 177.584 0.179 0.000 1.985 309 A CA 0.625 52.755 52.037 0.155 0.000 1.584 309 A CB -0.906 18.163 19.000 0.115 0.000 1.244 309 A HN 0.752 nan 8.150 nan 0.000 0.587 310 G N 0.091 109.006 108.800 0.191 0.000 2.498 310 G HA2 0.142 4.100 3.960 -0.003 0.000 0.219 310 G HA3 0.142 4.100 3.960 -0.003 0.000 0.219 310 G C 1.458 176.446 174.900 0.147 0.000 1.119 310 G CA 1.635 46.839 45.100 0.173 0.000 0.766 310 G HN 0.974 nan 8.290 nan 0.000 0.552 311 A N 1.194 124.098 122.820 0.141 0.000 1.908 311 A HA -0.041 4.277 4.320 -0.003 0.000 0.218 311 A C 2.712 180.344 177.584 0.079 0.000 1.181 311 A CA 2.234 54.326 52.037 0.092 0.000 0.627 311 A CB -0.663 18.376 19.000 0.064 0.000 0.818 311 A HN 0.336 nan 8.150 nan 0.000 0.445 312 S N 0.399 116.161 115.700 0.103 0.000 2.359 312 S HA -0.194 4.274 4.470 -0.003 0.000 0.223 312 S C 1.755 176.507 174.600 0.253 0.000 1.039 312 S CA 1.637 59.948 58.200 0.185 0.000 1.042 312 S CB -0.509 62.847 63.200 0.261 0.000 0.915 312 S HN 0.482 nan 8.310 nan 0.000 0.439 313 I N 2.230 122.908 120.570 0.181 0.000 2.264 313 I HA -0.217 3.951 4.170 -0.003 0.000 0.248 313 I C 2.684 178.860 176.117 0.098 0.000 1.111 313 I CA 1.446 62.828 61.300 0.136 0.000 1.382 313 I CB -1.537 36.540 38.000 0.128 0.000 1.060 313 I HN 0.501 nan 8.210 nan 0.000 0.418 314 Q N -0.254 119.609 119.800 0.104 0.000 2.172 314 Q HA -0.244 4.094 4.340 -0.003 0.000 0.200 314 Q C 2.366 178.408 176.000 0.070 0.000 0.964 314 Q CA 1.414 57.258 55.803 0.069 0.000 0.855 314 Q CB -0.391 28.385 28.738 0.063 0.000 0.918 314 Q HN 0.538 nan 8.270 nan 0.000 0.444 315 W N 1.090 122.317 121.300 -0.121 0.000 2.381 315 W HA -0.072 4.587 4.660 -0.002 0.000 0.301 315 W C 1.408 177.856 176.519 -0.118 0.000 1.205 315 W CA 1.170 58.407 57.345 -0.180 0.000 1.285 315 W CB -0.263 28.974 29.460 -0.371 0.000 1.133 315 W HN 0.125 nan 8.180 nan 0.000 0.521 316 L N 0.649 121.729 121.223 -0.239 0.000 2.127 316 L HA -0.199 4.139 4.340 -0.003 0.000 0.211 316 L C 2.821 179.485 176.870 -0.345 0.000 1.089 316 L CA 1.765 56.324 54.840 -0.469 0.000 0.757 316 L CB -0.848 41.105 42.059 -0.177 0.000 0.899 316 L HN 0.064 nan 8.230 nan 0.000 0.434 317 R N 0.067 120.457 120.500 -0.184 0.000 2.052 317 R HA -0.122 4.216 4.340 -0.003 0.000 0.226 317 R C 1.751 177.970 176.300 -0.136 0.000 1.145 317 R CA 1.734 57.760 56.100 -0.122 0.000 0.952 317 R CB -0.013 30.263 30.300 -0.040 0.000 0.847 317 R HN 0.268 nan 8.270 nan 0.000 0.431 318 D N -0.280 120.052 120.400 -0.114 0.000 2.213 318 D HA -0.073 4.565 4.640 -0.003 0.000 0.205 318 D C 1.648 177.872 176.300 -0.127 0.000 0.961 318 D CA 0.900 54.847 54.000 -0.088 0.000 0.853 318 D CB 0.133 40.915 40.800 -0.030 0.000 0.967 318 D HN 0.198 nan 8.370 nan 0.000 0.496 319 E N -0.343 119.725 120.200 -0.221 0.000 2.075 319 E HA 0.056 4.404 4.350 -0.003 0.000 0.190 319 E C 1.745 178.125 176.600 -0.367 0.000 0.969 319 E CA 0.490 56.731 56.400 -0.264 0.000 0.815 319 E CB 0.094 29.604 29.700 -0.317 0.000 0.776 319 E HN -0.037 nan 8.360 nan 0.000 0.457 320 M N 0.071 119.315 119.600 -0.594 0.000 2.357 320 M HA 0.130 4.608 4.480 -0.003 0.000 0.266 320 M C 0.494 176.585 176.300 -0.348 0.000 1.095 320 M CA 0.761 55.719 55.300 -0.571 0.000 1.156 320 M CB -0.066 32.018 32.600 -0.860 0.000 1.365 320 M HN -0.067 nan 8.290 nan 0.000 0.447 321 K N -0.881 119.336 120.400 -0.305 0.000 3.274 321 K HA -0.192 4.127 4.320 -0.003 0.000 0.300 321 K C 0.811 177.287 176.600 -0.207 0.000 1.230 321 K CA 0.394 56.557 56.287 -0.207 0.000 0.884 321 K CB -1.805 30.600 32.500 -0.158 0.000 1.242 321 K HN 0.307 nan 8.250 nan 0.000 0.467 322 L N 0.058 121.123 121.223 -0.263 0.000 2.187 322 L HA -0.068 4.270 4.340 -0.003 0.000 0.213 322 L C 1.391 178.081 176.870 -0.299 0.000 1.100 322 L CA 1.456 56.124 54.840 -0.286 0.000 0.765 322 L CB -0.874 40.999 42.059 -0.311 0.000 0.904 322 L HN 0.349 nan 8.230 nan 0.000 0.437 323 I N -5.817 114.629 120.570 -0.208 0.000 3.239 323 I HA 0.366 4.534 4.170 -0.003 0.000 0.314 323 I C 0.550 176.639 176.117 -0.047 0.000 1.126 323 I CA -0.848 60.374 61.300 -0.130 0.000 0.973 323 I CB 1.407 39.385 38.000 -0.037 0.000 1.252 323 I HN -0.232 nan 8.210 nan 0.000 0.463 324 N N 0.111 118.832 118.700 0.035 0.000 2.407 324 N HA 0.158 4.896 4.740 -0.003 0.000 0.182 324 N C -0.780 174.759 175.510 0.048 0.000 1.079 324 N CA 0.481 53.550 53.050 0.031 0.000 0.882 324 N CB 0.534 39.043 38.487 0.036 0.000 1.106 324 N HN 0.663 nan 8.380 nan 0.000 0.461 325 D N -1.431 119.023 120.400 0.089 0.000 2.756 325 D HA 0.513 5.151 4.640 -0.003 0.000 0.226 325 D C 0.130 176.506 176.300 0.127 0.000 1.186 325 D CA -0.533 53.527 54.000 0.100 0.000 0.845 325 D CB 1.962 42.835 40.800 0.122 0.000 1.610 325 D HN -0.027 nan 8.370 nan 0.000 0.465 326 A N 1.853 124.745 122.820 0.121 0.000 2.019 326 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 326 A C 1.765 179.467 177.584 0.196 0.000 1.164 326 A CA 1.247 53.367 52.037 0.139 0.000 0.644 326 A CB -0.759 18.312 19.000 0.119 0.000 0.805 326 A HN 0.686 nan 8.150 nan 0.000 0.449 327 Y N 1.378 121.714 120.300 0.059 0.000 2.274 327 Y HA -0.208 4.339 4.550 -0.004 0.000 0.290 327 Y C 1.792 177.731 175.900 0.065 0.000 1.145 327 Y CA 1.322 59.452 58.100 0.050 0.000 1.203 327 Y CB -0.389 38.087 38.460 0.027 0.000 0.984 327 Y HN 0.386 nan 8.280 nan 0.000 0.533 328 D N -0.350 120.110 120.400 0.099 0.000 2.156 328 D HA -0.298 4.340 4.640 -0.003 0.000 0.190 328 D C 2.475 178.825 176.300 0.083 0.000 0.998 328 D CA 2.407 56.468 54.000 0.101 0.000 0.842 328 D CB -0.973 40.009 40.800 0.303 0.000 0.974 328 D HN 0.454 nan 8.370 nan 0.000 0.447 329 S N 0.570 116.384 115.700 0.190 0.000 2.565 329 S HA -0.435 4.033 4.470 -0.003 0.000 0.310 329 S C 1.851 176.459 174.600 0.013 0.000 1.244 329 S CA 2.396 60.690 58.200 0.156 0.000 1.170 329 S CB -0.978 62.291 63.200 0.115 0.000 1.179 329 S HN 0.488 nan 8.310 nan 0.000 0.441 330 E N -0.138 120.020 120.200 -0.069 0.000 2.023 330 E HA -0.212 4.136 4.350 -0.003 0.000 0.196 330 E C 1.994 178.447 176.600 -0.246 0.000 1.003 330 E CA 1.553 57.870 56.400 -0.139 0.000 0.809 330 E CB -0.400 29.204 29.700 -0.161 0.000 0.755 330 E HN 0.759 nan 8.360 nan 0.000 0.449 331 Y N 0.270 120.302 120.300 -0.446 0.000 2.151 331 Y HA -0.267 4.282 4.550 -0.002 0.000 0.284 331 Y C 1.789 177.259 175.900 -0.717 0.000 1.166 331 Y CA 1.719 59.464 58.100 -0.591 0.000 1.163 331 Y CB -0.529 37.505 38.460 -0.709 0.000 0.974 331 Y HN 0.075 nan 8.280 nan 0.000 0.511 332 F N -0.370 119.348 119.950 -0.386 0.000 2.206 332 F HA -0.013 4.511 4.527 -0.005 0.000 0.298 332 F C 2.598 178.131 175.800 -0.445 0.000 1.090 332 F CA 1.086 58.819 58.000 -0.444 0.000 1.323 332 F CB -1.208 37.625 39.000 -0.278 0.000 1.028 332 F HN 0.124 nan 8.300 nan 0.000 0.492 333 A N -0.404 122.217 122.820 -0.332 0.000 1.968 333 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 333 A C 1.991 179.175 177.584 -0.667 0.000 1.169 333 A CA 1.828 53.531 52.037 -0.556 0.000 0.638 333 A CB -1.280 17.234 19.000 -0.810 0.000 0.812 333 A HN 0.358 nan 8.150 nan 0.000 0.446 334 T N -3.758 110.456 114.554 -0.567 0.000 3.163 334 T HA 0.268 4.616 4.350 -0.003 0.000 0.252 334 T C 1.066 175.566 174.700 -0.332 0.000 1.056 334 T CA 0.408 62.257 62.100 -0.418 0.000 0.947 334 T CB 0.169 68.861 68.868 -0.292 0.000 1.016 334 T HN 0.206 nan 8.240 nan 0.000 0.554 335 K N 0.634 120.803 120.400 -0.386 0.000 2.426 335 K HA 0.339 4.657 4.320 -0.003 0.000 0.193 335 K C 0.086 176.541 176.600 -0.243 0.000 1.028 335 K CA 0.076 56.169 56.287 -0.325 0.000 1.047 335 K CB 0.379 32.655 32.500 -0.373 0.000 0.821 335 K HN 0.341 nan 8.250 nan 0.000 0.513 336 V N -0.008 119.752 119.914 -0.257 0.000 3.160 336 V HA 0.200 4.318 4.120 -0.003 0.000 0.310 336 V C 0.021 176.022 176.094 -0.155 0.000 1.181 336 V CA -0.919 61.256 62.300 -0.208 0.000 1.047 336 V CB 2.118 33.748 31.823 -0.320 0.000 1.068 336 V HN 0.053 nan 8.190 nan 0.000 0.441 337 Q N 0.768 120.525 119.800 -0.072 0.000 2.189 337 Q HA 0.334 4.672 4.340 -0.003 0.000 0.223 337 Q C -0.358 175.643 176.000 0.001 0.000 0.828 337 Q CA -0.151 55.632 55.803 -0.032 0.000 0.967 337 Q CB 0.643 29.379 28.738 -0.004 0.000 1.139 337 Q HN 0.925 nan 8.270 nan 0.000 0.497 338 N N -1.253 117.451 118.700 0.008 0.000 3.185 338 N HA 0.017 4.755 4.740 -0.003 0.000 0.238 338 N C -0.072 175.473 175.510 0.058 0.000 1.451 338 N CA -0.387 52.680 53.050 0.028 0.000 0.888 338 N CB 0.316 38.839 38.487 0.060 0.000 1.413 338 N HN -0.084 nan 8.380 nan 0.000 0.511 339 T N -3.118 111.447 114.554 0.019 0.000 3.284 339 T HA 0.109 4.458 4.350 -0.003 0.000 0.252 339 T C 0.518 175.230 174.700 0.021 0.000 1.144 339 T CA 0.444 62.571 62.100 0.045 0.000 1.021 339 T CB -0.866 67.965 68.868 -0.061 0.000 0.984 339 T HN 0.738 nan 8.240 nan 0.000 0.545 340 N N 0.677 119.381 118.700 0.006 0.000 2.753 340 N HA -0.207 4.532 4.740 -0.003 0.000 0.251 340 N C 1.131 176.588 175.510 -0.089 0.000 1.097 340 N CA 1.584 54.542 53.050 -0.153 0.000 0.786 340 N CB -1.497 36.565 38.487 -0.709 0.000 1.137 340 N HN 1.013 nan 8.380 nan 0.000 0.566 341 G N -2.905 105.875 108.800 -0.034 0.000 2.176 341 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.253 341 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.253 341 G C 0.108 175.032 174.900 0.040 0.000 0.979 341 G CA 0.265 45.373 45.100 0.015 0.000 0.641 341 G HN 0.690 nan 8.290 nan 0.000 0.530 342 V N 0.703 120.615 119.914 -0.003 0.000 2.655 342 V HA 0.473 4.591 4.120 -0.003 0.000 0.300 342 V C 0.256 176.378 176.094 0.047 0.000 1.044 342 V CA 0.193 62.538 62.300 0.075 0.000 1.095 342 V CB 0.717 32.567 31.823 0.045 0.000 0.952 342 V HN 0.261 nan 8.190 nan 0.000 0.485 343 Y N 2.626 123.047 120.300 0.200 0.000 2.485 343 Y HA 0.647 5.195 4.550 -0.003 0.000 0.345 343 Y C -0.035 176.043 175.900 0.296 0.000 0.998 343 Y CA -0.713 57.552 58.100 0.274 0.000 1.059 343 Y CB 2.291 40.905 38.460 0.257 0.000 1.234 343 Y HN 0.341 nan 8.280 nan 0.000 0.461 344 V N 3.501 123.723 119.914 0.513 0.000 2.555 344 V HA 0.517 4.635 4.120 -0.003 0.000 0.302 344 V C -0.919 175.467 176.094 0.487 0.000 1.038 344 V CA -0.941 61.588 62.300 0.382 0.000 0.887 344 V CB 1.750 33.754 31.823 0.301 0.000 0.991 344 V HN 0.473 nan 8.190 nan 0.000 0.434 345 V N 6.542 126.609 119.914 0.255 0.000 2.340 345 V HA 0.329 4.447 4.120 -0.003 0.000 0.277 345 V C -2.093 173.944 176.094 -0.094 0.000 1.017 345 V CA -1.315 61.089 62.300 0.172 0.000 0.820 345 V CB 2.023 33.856 31.823 0.016 0.000 1.028 345 V HN 0.823 nan 8.190 nan 0.000 0.436 346 P HA 0.138 nan 4.420 nan 0.000 0.246 346 P C 0.685 177.845 177.300 -0.233 0.000 1.686 346 P CA 0.027 63.042 63.100 -0.141 0.000 0.867 346 P CB 0.108 31.970 31.700 0.270 0.000 1.733 347 A N -0.700 121.906 122.820 -0.358 0.000 2.426 347 A HA 0.076 4.394 4.320 -0.003 0.000 0.247 347 A C 1.092 178.499 177.584 -0.295 0.000 1.389 347 A CA -0.274 51.626 52.037 -0.229 0.000 1.129 347 A CB -1.710 17.171 19.000 -0.197 0.000 0.928 347 A HN 0.091 nan 8.150 nan 0.000 0.557 348 F N -0.808 119.062 119.950 -0.133 0.000 2.184 348 F HA -0.140 4.386 4.527 -0.001 0.000 0.301 348 F C 2.191 177.929 175.800 -0.103 0.000 1.076 348 F CA 2.078 59.964 58.000 -0.190 0.000 1.295 348 F CB -0.124 38.715 39.000 -0.269 0.000 1.026 348 F HN 0.270 nan 8.300 nan 0.000 0.494 349 T N -0.249 114.393 114.554 0.147 0.000 3.339 349 T HA 0.512 4.860 4.350 -0.003 0.000 0.292 349 T C 0.173 174.967 174.700 0.156 0.000 1.012 349 T CA 0.499 62.663 62.100 0.107 0.000 0.937 349 T CB -0.736 68.162 68.868 0.049 0.000 1.164 349 T HN 0.551 nan 8.240 nan 0.000 0.509 350 G N 1.001 109.870 108.800 0.115 0.000 2.685 350 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.387 350 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.387 350 G C -0.108 174.822 174.900 0.051 0.000 1.324 350 G CA -0.568 44.594 45.100 0.105 0.000 0.878 350 G HN 0.142 nan 8.290 nan 0.000 0.527 351 L N 1.421 122.614 121.223 -0.050 0.000 2.051 351 L HA 0.569 4.907 4.340 -0.003 0.000 0.202 351 L C 2.391 178.821 176.870 -0.734 0.000 1.097 351 L CA 3.301 57.987 54.840 -0.257 0.000 0.762 351 L CB -1.675 40.281 42.059 -0.173 0.000 0.913 351 L HN 2.685 nan 8.230 nan 0.000 0.447 352 G N -1.709 106.566 108.800 -0.874 0.000 2.685 352 G HA2 0.054 4.012 3.960 -0.003 0.000 0.387 352 G HA3 0.054 4.012 3.960 -0.003 0.000 0.387 352 G C -0.176 173.600 174.900 -1.873 0.000 1.324 352 G CA -0.426 43.552 45.100 -1.869 0.000 0.878 352 G HN 0.691 nan 8.290 nan 0.000 0.527 353 A N 0.515 122.334 122.820 -1.668 0.000 2.498 353 A HA 0.613 4.931 4.320 -0.003 0.000 0.239 353 A C -0.871 176.329 177.584 -0.642 0.000 1.068 353 A CA 0.148 51.638 52.037 -0.913 0.000 0.766 353 A CB 0.325 19.236 19.000 -0.147 0.000 1.003 353 A HN 0.737 nan 8.150 nan 0.000 0.497 354 P HA 0.214 nan 4.420 nan 0.000 0.262 354 P C -0.441 176.553 177.300 -0.510 0.000 1.651 354 P CA 0.384 63.216 63.100 -0.447 0.000 1.119 354 P CB -0.097 31.424 31.700 -0.298 0.000 1.552 355 Y N -2.021 118.002 120.300 -0.462 0.000 2.464 355 Y HA 0.198 4.746 4.550 -0.003 0.000 0.288 355 Y C 0.377 176.194 175.900 -0.139 0.000 1.133 355 Y CA -0.137 57.832 58.100 -0.218 0.000 1.223 355 Y CB -0.663 37.673 38.460 -0.207 0.000 1.187 355 Y HN -0.158 nan 8.280 nan 0.000 0.539 356 W N 2.069 123.455 121.300 0.142 0.000 3.508 356 W HA -0.153 4.505 4.660 -0.003 0.000 0.442 356 W C -0.688 175.901 176.519 0.116 0.000 1.809 356 W CA 0.267 57.682 57.345 0.118 0.000 0.547 356 W CB -1.097 28.448 29.460 0.141 0.000 2.872 356 W HN 0.148 nan 8.180 nan 0.000 0.585 357 D N 2.491 122.974 120.400 0.138 0.000 2.586 357 D HA 0.214 4.852 4.640 -0.003 0.000 0.254 357 D C -1.110 175.203 176.300 0.022 0.000 1.248 357 D CA -1.922 52.145 54.000 0.112 0.000 0.843 357 D CB 1.054 41.909 40.800 0.091 0.000 1.332 357 D HN -0.032 nan 8.370 nan 0.000 0.523 358 P HA -0.137 nan 4.420 nan 0.000 0.227 358 P C 0.443 177.511 177.300 -0.387 0.000 1.145 358 P CA 0.900 63.858 63.100 -0.238 0.000 0.769 358 P CB -0.148 31.287 31.700 -0.443 0.000 0.769 359 Y N -0.980 119.370 120.300 0.083 0.000 2.442 359 Y HA 0.456 5.004 4.550 -0.003 0.000 0.250 359 Y C 1.657 177.626 175.900 0.115 0.000 1.113 359 Y CA -0.564 57.596 58.100 0.100 0.000 1.273 359 Y CB -0.628 37.895 38.460 0.105 0.000 1.138 359 Y HN -0.121 nan 8.280 nan 0.000 0.522 360 A N 1.746 124.663 122.820 0.162 0.000 2.445 360 A HA 0.511 4.829 4.320 -0.003 0.000 0.242 360 A C 0.364 177.985 177.584 0.063 0.000 1.075 360 A CA -0.223 51.869 52.037 0.092 0.000 0.777 360 A CB 0.340 19.314 19.000 -0.043 0.000 1.013 360 A HN 0.196 nan 8.150 nan 0.000 0.493 361 R N 0.684 121.191 120.500 0.012 0.000 2.888 361 R HA 0.523 4.861 4.340 -0.003 0.000 0.266 361 R C 0.355 176.432 176.300 -0.372 0.000 1.020 361 R CA -0.246 55.770 56.100 -0.141 0.000 0.963 361 R CB 1.505 31.751 30.300 -0.090 0.000 1.197 361 R HN 0.894 nan 8.270 nan 0.000 0.481 362 G N -0.070 108.344 108.800 -0.644 0.000 2.544 362 G HA2 0.445 4.403 3.960 -0.003 0.000 0.242 362 G HA3 0.445 4.403 3.960 -0.003 0.000 0.242 362 G C -0.788 173.732 174.900 -0.633 0.000 1.247 362 G CA 0.054 44.638 45.100 -0.860 0.000 0.840 362 G HN 0.610 nan 8.290 nan 0.000 0.578 363 A N 0.823 123.330 122.820 -0.521 0.000 2.589 363 A HA 0.675 4.993 4.320 -0.003 0.000 0.296 363 A C -0.692 176.576 177.584 -0.528 0.000 1.062 363 A CA -0.673 51.010 52.037 -0.590 0.000 0.686 363 A CB 1.192 19.769 19.000 -0.705 0.000 1.282 363 A HN 0.728 nan 8.150 nan 0.000 0.404 364 I N 0.846 121.074 120.570 -0.570 0.000 2.441 364 I HA 0.673 4.841 4.170 -0.003 0.000 0.295 364 I C -1.043 174.784 176.117 -0.483 0.000 0.994 364 I CA -0.399 60.716 61.300 -0.308 0.000 1.144 364 I CB 1.549 39.495 38.000 -0.091 0.000 1.314 364 I HN 0.565 nan 8.210 nan 0.000 0.445 365 F N 1.022 121.004 119.950 0.054 0.000 2.654 365 F HA 0.628 5.153 4.527 -0.003 0.000 0.334 365 F C 1.142 176.988 175.800 0.077 0.000 1.078 365 F CA -0.541 57.483 58.000 0.039 0.000 0.986 365 F CB 1.575 40.586 39.000 0.018 0.000 1.362 365 F HN 0.665 nan 8.300 nan 0.000 0.498 366 G N 1.289 110.266 108.800 0.294 0.000 2.225 366 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.267 366 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.267 366 G C -0.172 174.781 174.900 0.089 0.000 1.024 366 G CA -0.237 44.967 45.100 0.173 0.000 0.784 366 G HN 0.482 nan 8.290 nan 0.000 0.507 367 L N 0.070 121.333 121.223 0.066 0.000 2.453 367 L HA 0.500 4.838 4.340 -0.003 0.000 0.272 367 L C 0.804 177.676 176.870 0.004 0.000 1.182 367 L CA 0.759 55.610 54.840 0.018 0.000 0.858 367 L CB 1.173 43.234 42.059 0.003 0.000 1.120 367 L HN 0.264 nan 8.230 nan 0.000 0.474 368 T N 2.190 116.733 114.554 -0.020 0.000 2.821 368 T HA 0.268 4.617 4.350 -0.003 0.000 0.306 368 T C 0.824 175.505 174.700 -0.032 0.000 1.313 368 T CA -0.684 61.403 62.100 -0.023 0.000 1.012 368 T CB 1.643 70.492 68.868 -0.030 0.000 1.298 368 T HN 0.570 nan 8.240 nan 0.000 0.502 369 R N 0.755 121.242 120.500 -0.021 0.000 2.117 369 R HA -0.083 4.255 4.340 -0.003 0.000 0.243 369 R C 2.056 178.346 176.300 -0.017 0.000 1.143 369 R CA 1.680 57.770 56.100 -0.016 0.000 0.968 369 R CB -0.468 29.826 30.300 -0.010 0.000 0.863 369 R HN 0.643 nan 8.270 nan 0.000 0.444 370 G N 0.668 109.449 108.800 -0.030 0.000 2.920 370 G HA2 0.061 4.019 3.960 -0.003 0.000 0.208 370 G HA3 0.061 4.019 3.960 -0.003 0.000 0.208 370 G C 0.376 175.257 174.900 -0.032 0.000 1.159 370 G CA -0.250 44.838 45.100 -0.020 0.000 0.784 370 G HN -0.001 nan 8.290 nan 0.000 0.535 371 V N 2.120 121.979 119.914 -0.091 0.000 2.508 371 V HA 0.244 4.362 4.120 -0.003 0.000 0.281 371 V C 0.087 176.254 176.094 0.120 0.000 1.041 371 V CA -0.444 61.768 62.300 -0.146 0.000 1.016 371 V CB 0.503 32.234 31.823 -0.154 0.000 0.984 371 V HN 0.639 nan 8.190 nan 0.000 0.478 372 N N 4.241 123.236 118.700 0.492 0.000 2.701 372 N HA 0.668 5.406 4.740 -0.003 0.000 0.290 372 N C 0.847 176.417 175.510 0.100 0.000 1.338 372 N CA -0.234 52.928 53.050 0.187 0.000 0.799 372 N CB 1.140 39.675 38.487 0.079 0.000 1.491 372 N HN 0.423 nan 8.380 nan 0.000 0.540 373 A N 0.450 123.251 122.820 -0.031 0.000 1.881 373 A HA -0.345 3.974 4.320 -0.003 0.000 0.219 373 A C 1.681 179.191 177.584 -0.124 0.000 1.215 373 A CA 2.292 54.267 52.037 -0.103 0.000 0.648 373 A CB -1.409 17.478 19.000 -0.187 0.000 0.832 373 A HN 0.761 nan 8.150 nan 0.000 0.455 374 N N -0.524 118.066 118.700 -0.184 0.000 2.094 374 N HA -0.210 4.528 4.740 -0.003 0.000 0.191 374 N C 1.476 176.861 175.510 -0.208 0.000 1.023 374 N CA 2.028 54.954 53.050 -0.207 0.000 0.857 374 N CB -0.910 37.415 38.487 -0.270 0.000 1.013 374 N HN 0.813 nan 8.380 nan 0.000 0.426 375 H N 0.444 119.469 119.070 -0.075 0.000 2.387 375 H HA 0.018 4.572 4.556 -0.003 0.000 0.299 375 H C 2.146 177.447 175.328 -0.045 0.000 1.099 375 H CA 1.212 57.220 56.048 -0.066 0.000 1.315 375 H CB -0.042 29.694 29.762 -0.043 0.000 1.380 375 H HN 0.182 nan 8.280 nan 0.000 0.513 376 I N 0.156 120.784 120.570 0.096 0.000 2.110 376 I HA -0.252 3.916 4.170 -0.003 0.000 0.236 376 I C 2.038 178.189 176.117 0.057 0.000 1.068 376 I CA 1.275 62.621 61.300 0.076 0.000 1.333 376 I CB -0.285 37.746 38.000 0.053 0.000 1.054 376 I HN 0.205 nan 8.210 nan 0.000 0.402 377 I N 0.680 121.250 120.570 -0.001 0.000 2.185 377 I HA -0.385 3.784 4.170 -0.003 0.000 0.246 377 I C 2.773 178.897 176.117 0.011 0.000 1.088 377 I CA 1.805 63.109 61.300 0.007 0.000 1.347 377 I CB -0.592 37.397 38.000 -0.019 0.000 1.041 377 I HN 0.286 nan 8.210 nan 0.000 0.415 378 R N 1.617 122.085 120.500 -0.053 0.000 2.075 378 R HA -0.133 4.205 4.340 -0.003 0.000 0.232 378 R C 2.399 178.713 176.300 0.023 0.000 1.126 378 R CA 1.507 57.552 56.100 -0.092 0.000 0.963 378 R CB -0.388 29.756 30.300 -0.260 0.000 0.858 378 R HN 0.301 nan 8.270 nan 0.000 0.435 379 A N 0.511 123.362 122.820 0.052 0.000 1.948 379 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 379 A C 2.197 179.889 177.584 0.179 0.000 1.177 379 A CA 2.176 54.277 52.037 0.106 0.000 0.636 379 A CB -1.144 17.933 19.000 0.128 0.000 0.815 379 A HN 0.535 nan 8.150 nan 0.000 0.449 380 T N 0.673 115.334 114.554 0.179 0.000 2.622 380 T HA -0.146 4.203 4.350 -0.003 0.000 0.266 380 T C 1.791 176.601 174.700 0.184 0.000 1.047 380 T CA 1.637 63.866 62.100 0.216 0.000 1.159 380 T CB -0.483 68.527 68.868 0.236 0.000 0.863 380 T HN 0.423 nan 8.240 nan 0.000 0.422 381 L N 0.915 122.236 121.223 0.164 0.000 2.127 381 L HA -0.142 4.196 4.340 -0.003 0.000 0.211 381 L C 2.580 179.507 176.870 0.094 0.000 1.089 381 L CA 1.504 56.440 54.840 0.161 0.000 0.757 381 L CB -0.862 41.363 42.059 0.276 0.000 0.899 381 L HN 0.460 nan 8.230 nan 0.000 0.434 382 E N 0.383 120.623 120.200 0.067 0.000 2.150 382 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 382 E C 2.272 178.752 176.600 -0.200 0.000 0.985 382 E CA 1.310 57.672 56.400 -0.064 0.000 0.814 382 E CB -0.211 29.402 29.700 -0.145 0.000 0.752 382 E HN 0.554 nan 8.360 nan 0.000 0.466 383 S N 1.792 117.531 115.700 0.067 0.000 2.392 383 S HA -0.243 4.225 4.470 -0.003 0.000 0.232 383 S C 2.081 176.601 174.600 -0.132 0.000 1.041 383 S CA 1.080 59.278 58.200 -0.004 0.000 1.026 383 S CB -0.766 62.573 63.200 0.232 0.000 0.845 383 S HN 0.214 nan 8.310 nan 0.000 0.465 384 I N 2.814 123.368 120.570 -0.027 0.000 2.052 384 I HA -0.245 3.923 4.170 -0.003 0.000 0.235 384 I C 3.157 179.212 176.117 -0.102 0.000 1.046 384 I CA 1.626 62.924 61.300 -0.003 0.000 1.308 384 I CB -1.170 36.887 38.000 0.095 0.000 1.031 384 I HN 0.453 nan 8.210 nan 0.000 0.395 385 A N 0.026 122.727 122.820 -0.198 0.000 1.978 385 A HA -0.228 4.090 4.320 -0.003 0.000 0.220 385 A C 2.162 179.493 177.584 -0.421 0.000 1.170 385 A CA 1.535 53.373 52.037 -0.332 0.000 0.636 385 A CB -0.998 17.669 19.000 -0.555 0.000 0.810 385 A HN 0.447 nan 8.150 nan 0.000 0.448 386 Y N -0.008 120.045 120.300 -0.413 0.000 2.165 386 Y HA -0.254 4.295 4.550 -0.003 0.000 0.286 386 Y C 2.680 178.318 175.900 -0.437 0.000 1.155 386 Y CA 1.514 59.173 58.100 -0.736 0.000 1.164 386 Y CB -0.968 36.359 38.460 -1.887 0.000 0.978 386 Y HN 0.434 nan 8.280 nan 0.000 0.513 387 Q N -0.622 119.080 119.800 -0.164 0.000 2.002 387 Q HA -0.195 4.143 4.340 -0.003 0.000 0.204 387 Q C 2.276 178.273 176.000 -0.006 0.000 0.988 387 Q CA 2.532 58.367 55.803 0.053 0.000 0.843 387 Q CB -0.526 28.239 28.738 0.045 0.000 0.908 387 Q HN 0.384 nan 8.270 nan 0.000 0.420 388 T N 0.427 114.930 114.554 -0.086 0.000 2.721 388 T HA -0.255 4.093 4.350 -0.003 0.000 0.268 388 T C 1.665 176.313 174.700 -0.086 0.000 1.038 388 T CA 1.787 63.824 62.100 -0.105 0.000 1.145 388 T CB -0.258 68.548 68.868 -0.104 0.000 0.858 388 T HN 0.262 nan 8.240 nan 0.000 0.459 389 R N 0.818 121.253 120.500 -0.109 0.000 2.092 389 R HA -0.088 4.250 4.340 -0.003 0.000 0.231 389 R C 1.979 178.261 176.300 -0.030 0.000 1.119 389 R CA 1.520 57.526 56.100 -0.158 0.000 0.970 389 R CB -0.307 29.757 30.300 -0.393 0.000 0.864 389 R HN 0.192 nan 8.270 nan 0.000 0.440 390 D N -0.142 120.332 120.400 0.123 0.000 2.106 390 D HA -0.183 4.456 4.640 -0.003 0.000 0.191 390 D C 1.899 178.231 176.300 0.053 0.000 0.997 390 D CA 2.087 56.213 54.000 0.210 0.000 0.834 390 D CB -0.166 40.804 40.800 0.284 0.000 0.956 390 D HN 0.259 nan 8.370 nan 0.000 0.448 391 V N -0.427 119.485 119.914 -0.003 0.000 2.488 391 V HA -0.041 4.077 4.120 -0.003 0.000 0.246 391 V C 2.376 178.467 176.094 -0.004 0.000 1.046 391 V CA 1.060 63.347 62.300 -0.022 0.000 1.053 391 V CB -0.902 30.899 31.823 -0.037 0.000 0.679 391 V HN 0.218 nan 8.190 nan 0.000 0.458 392 L N 0.317 121.529 121.223 -0.018 0.000 2.189 392 L HA -0.177 4.161 4.340 -0.003 0.000 0.214 392 L C 2.547 179.413 176.870 -0.005 0.000 1.097 392 L CA 2.198 57.027 54.840 -0.018 0.000 0.764 392 L CB -0.330 41.701 42.059 -0.045 0.000 0.900 392 L HN 0.456 nan 8.230 nan 0.000 0.436 393 E N -0.433 119.769 120.200 0.002 0.000 2.122 393 E HA -0.101 4.247 4.350 -0.003 0.000 0.190 393 E C 2.246 178.863 176.600 0.029 0.000 0.977 393 E CA 0.780 57.192 56.400 0.019 0.000 0.820 393 E CB -0.133 29.595 29.700 0.046 0.000 0.770 393 E HN 0.676 nan 8.360 nan 0.000 0.462 394 A N 1.243 124.079 122.820 0.026 0.000 1.902 394 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 394 A C 2.141 179.748 177.584 0.040 0.000 1.181 394 A CA 1.466 53.522 52.037 0.032 0.000 0.623 394 A CB -0.456 18.561 19.000 0.029 0.000 0.818 394 A HN 0.172 nan 8.150 nan 0.000 0.443 395 M N 0.083 119.706 119.600 0.038 0.000 2.088 395 M HA -0.291 4.187 4.480 -0.003 0.000 0.256 395 M C 2.194 178.517 176.300 0.038 0.000 1.071 395 M CA 2.405 57.730 55.300 0.042 0.000 1.097 395 M CB -0.540 32.081 32.600 0.036 0.000 1.315 395 M HN 0.565 nan 8.290 nan 0.000 0.406 396 Q N -0.924 118.896 119.800 0.032 0.000 2.230 396 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 396 Q C 2.068 178.088 176.000 0.033 0.000 0.963 396 Q CA 1.096 56.919 55.803 0.033 0.000 0.866 396 Q CB -0.399 28.357 28.738 0.029 0.000 0.931 396 Q HN 0.667 nan 8.270 nan 0.000 0.452 397 A N 1.966 124.806 122.820 0.034 0.000 1.828 397 A HA -0.241 4.077 4.320 -0.003 0.000 0.215 397 A C 1.646 179.250 177.584 0.033 0.000 1.203 397 A CA 1.758 53.815 52.037 0.033 0.000 0.614 397 A CB -0.720 18.301 19.000 0.035 0.000 0.844 397 A HN 0.194 nan 8.150 nan 0.000 0.445 398 D N -0.044 120.378 120.400 0.037 0.000 2.182 398 D HA -0.196 4.443 4.640 -0.003 0.000 0.193 398 D C 2.506 178.827 176.300 0.035 0.000 0.999 398 D CA 2.583 56.605 54.000 0.038 0.000 0.850 398 D CB -0.702 40.126 40.800 0.047 0.000 0.994 398 D HN 0.524 nan 8.370 nan 0.000 0.450 399 S N -0.528 115.196 115.700 0.039 0.000 2.420 399 S HA -0.125 4.344 4.470 -0.003 0.000 0.237 399 S C 1.976 176.596 174.600 0.033 0.000 1.023 399 S CA 2.176 60.399 58.200 0.038 0.000 0.991 399 S CB -0.548 62.677 63.200 0.042 0.000 0.792 399 S HN 0.537 nan 8.310 nan 0.000 0.488 400 G N 1.045 109.864 108.800 0.032 0.000 2.270 400 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.268 400 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.268 400 G C 0.181 175.101 174.900 0.034 0.000 0.982 400 G CA 0.723 45.841 45.100 0.030 0.000 0.628 400 G HN 0.726 nan 8.290 nan 0.000 0.544 401 I N -0.087 120.506 120.570 0.037 0.000 2.440 401 I HA 0.540 4.708 4.170 -0.003 0.000 0.294 401 I C 0.731 176.882 176.117 0.056 0.000 0.995 401 I CA -0.729 60.598 61.300 0.044 0.000 1.306 401 I CB 1.405 39.430 38.000 0.042 0.000 1.407 401 I HN -0.023 nan 8.210 nan 0.000 0.501 402 R N 4.502 125.051 120.500 0.081 0.000 2.310 402 R HA 0.477 4.815 4.340 -0.003 0.000 0.324 402 R C -1.267 175.124 176.300 0.151 0.000 0.955 402 R CA -0.850 55.313 56.100 0.104 0.000 0.830 402 R CB 1.057 31.434 30.300 0.128 0.000 1.154 402 R HN 0.434 nan 8.270 nan 0.000 0.458 403 L N 4.083 125.359 121.223 0.088 0.000 2.477 403 L HA 0.041 4.380 4.340 -0.003 0.000 0.272 403 L C 1.356 178.283 176.870 0.094 0.000 1.157 403 L CA 0.728 55.622 54.840 0.090 0.000 0.889 403 L CB 0.313 42.400 42.059 0.047 0.000 1.158 403 L HN 0.635 nan 8.230 nan 0.000 0.473 404 H N 2.956 122.030 119.070 0.007 0.000 2.539 404 H HA 0.508 5.062 4.556 -0.003 0.000 0.269 404 H C 0.061 175.393 175.328 0.007 0.000 0.980 404 H CA 0.481 56.533 56.048 0.005 0.000 1.152 404 H CB 0.648 30.413 29.762 0.006 0.000 1.407 404 H HN 0.695 nan 8.280 nan 0.000 0.564 405 A N 0.761 123.621 122.820 0.067 0.000 2.599 405 A HA 0.198 4.516 4.320 -0.003 0.000 0.306 405 A C -1.553 176.058 177.584 0.046 0.000 1.014 405 A CA -0.718 51.345 52.037 0.043 0.000 0.784 405 A CB 0.407 19.438 19.000 0.051 0.000 1.229 405 A HN 0.110 nan 8.150 nan 0.000 0.398 406 L N 1.573 122.820 121.223 0.040 0.000 2.357 406 L HA 0.776 5.114 4.340 -0.003 0.000 0.273 406 L C 0.333 177.245 176.870 0.069 0.000 1.080 406 L CA -0.448 54.424 54.840 0.052 0.000 0.803 406 L CB 1.531 43.622 42.059 0.053 0.000 1.174 406 L HN 1.009 nan 8.230 nan 0.000 0.443 407 R N 2.869 123.417 120.500 0.079 0.000 2.670 407 R HA 0.723 5.062 4.340 -0.003 0.000 0.289 407 R C -1.530 174.839 176.300 0.115 0.000 0.965 407 R CA -0.509 55.641 56.100 0.084 0.000 0.899 407 R CB 1.687 32.026 30.300 0.065 0.000 1.173 407 R HN 0.373 nan 8.270 nan 0.000 0.456 408 V N -0.540 119.448 119.914 0.124 0.000 3.165 408 V HA 0.887 5.005 4.120 -0.003 0.000 0.309 408 V C -1.340 174.846 176.094 0.153 0.000 1.267 408 V CA -0.269 62.144 62.300 0.188 0.000 1.067 408 V CB 2.132 34.117 31.823 0.270 0.000 1.082 408 V HN 1.108 nan 8.190 nan 0.000 0.451 409 D N -1.782 118.748 120.400 0.216 0.000 2.725 409 D HA 0.751 5.389 4.640 -0.003 0.000 0.292 409 D C -0.165 176.279 176.300 0.239 0.000 1.288 409 D CA 0.238 54.337 54.000 0.164 0.000 0.784 409 D CB 1.037 41.901 40.800 0.108 0.000 1.308 409 D HN 2.136 nan 8.370 nan 0.000 0.429 410 G N -1.702 107.198 108.800 0.165 0.000 2.331 410 G HA2 0.405 4.363 3.960 -0.003 0.000 0.479 410 G HA3 0.405 4.363 3.960 -0.003 0.000 0.479 410 G C 0.583 175.563 174.900 0.133 0.000 1.262 410 G CA 0.089 45.296 45.100 0.178 0.000 1.029 410 G HN 1.251 nan 8.290 nan 0.000 0.487 411 G N -0.202 108.680 108.800 0.137 0.000 2.424 411 G HA2 0.369 4.327 3.960 -0.003 0.000 0.214 411 G HA3 0.369 4.327 3.960 -0.003 0.000 0.214 411 G C 2.251 177.206 174.900 0.092 0.000 1.202 411 G CA 2.792 47.953 45.100 0.102 0.000 0.793 411 G HN 2.036 nan 8.290 nan 0.000 0.534 412 A N 0.629 123.521 122.820 0.119 0.000 2.054 412 A HA -0.107 4.211 4.320 -0.003 0.000 0.223 412 A C 2.622 180.179 177.584 -0.044 0.000 1.169 412 A CA 2.721 54.804 52.037 0.077 0.000 0.655 412 A CB -0.951 18.134 19.000 0.142 0.000 0.812 412 A HN 1.092 nan 8.150 nan 0.000 0.462 413 V N -3.033 116.825 119.914 -0.094 0.000 3.078 413 V HA 0.076 4.194 4.120 -0.003 0.000 0.265 413 V C 2.205 178.265 176.094 -0.057 0.000 1.122 413 V CA 1.584 63.768 62.300 -0.193 0.000 1.141 413 V CB -1.395 30.309 31.823 -0.198 0.000 0.735 413 V HN 0.560 nan 8.190 nan 0.000 0.498 414 A N 0.814 123.647 122.820 0.023 0.000 2.121 414 A HA -0.071 4.247 4.320 -0.003 0.000 0.218 414 A C 1.403 179.065 177.584 0.130 0.000 1.154 414 A CA 1.097 53.188 52.037 0.089 0.000 0.679 414 A CB -0.993 18.062 19.000 0.092 0.000 0.795 414 A HN 0.709 nan 8.150 nan 0.000 0.458 415 N N 0.960 119.699 118.700 0.065 0.000 2.399 415 N HA 0.052 4.790 4.740 -0.003 0.000 0.259 415 N C 0.742 176.219 175.510 -0.056 0.000 1.160 415 N CA -0.145 52.940 53.050 0.059 0.000 0.946 415 N CB 0.218 38.736 38.487 0.050 0.000 1.156 415 N HN 0.357 nan 8.380 nan 0.000 0.489 416 N N 2.948 121.660 118.700 0.020 0.000 2.381 416 N HA -0.170 4.569 4.740 -0.003 0.000 0.182 416 N C 1.087 176.535 175.510 -0.103 0.000 1.025 416 N CA 0.576 53.596 53.050 -0.049 0.000 0.888 416 N CB -0.071 38.552 38.487 0.227 0.000 0.965 416 N HN 0.540 nan 8.380 nan 0.000 0.438 417 F N 2.769 122.657 119.950 -0.103 0.000 2.051 417 F HA -0.065 4.460 4.527 -0.003 0.000 0.296 417 F C 2.274 178.012 175.800 -0.104 0.000 1.122 417 F CA 0.872 58.817 58.000 -0.092 0.000 1.201 417 F CB -0.713 38.229 39.000 -0.097 0.000 0.978 417 F HN -0.128 nan 8.300 nan 0.000 0.472 418 L N -0.071 120.923 121.223 -0.382 0.000 1.997 418 L HA -0.328 4.010 4.340 -0.003 0.000 0.216 418 L C 2.486 179.067 176.870 -0.481 0.000 1.074 418 L CA 1.967 56.590 54.840 -0.362 0.000 0.763 418 L CB -0.594 41.339 42.059 -0.209 0.000 0.890 418 L HN 0.282 nan 8.230 nan 0.000 0.434 419 M N -0.926 118.306 119.600 -0.613 0.000 2.115 419 M HA -0.288 4.190 4.480 -0.003 0.000 0.258 419 M C 2.205 177.982 176.300 -0.871 0.000 1.071 419 M CA 1.943 56.654 55.300 -0.982 0.000 1.100 419 M CB -1.502 30.020 32.600 -1.798 0.000 1.292 419 M HN 0.267 nan 8.290 nan 0.000 0.415 420 Q N -0.036 119.327 119.800 -0.730 0.000 2.084 420 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 420 Q C 1.895 177.762 176.000 -0.222 0.000 0.978 420 Q CA 1.609 57.244 55.803 -0.279 0.000 0.844 420 Q CB -0.643 28.051 28.738 -0.072 0.000 0.898 420 Q HN 0.384 nan 8.270 nan 0.000 0.426 421 F N 1.017 120.634 119.950 -0.554 0.000 2.046 421 F HA -0.220 4.305 4.527 -0.003 0.000 0.297 421 F C 2.297 177.865 175.800 -0.386 0.000 1.123 421 F CA 2.240 59.915 58.000 -0.542 0.000 1.199 421 F CB -1.073 37.406 39.000 -0.869 0.000 0.972 421 F HN 0.244 nan 8.300 nan 0.000 0.474 422 Q N 0.356 119.859 119.800 -0.496 0.000 2.118 422 Q HA -0.262 4.077 4.340 -0.003 0.000 0.211 422 Q C 2.497 178.266 176.000 -0.386 0.000 0.998 422 Q CA 2.756 58.267 55.803 -0.487 0.000 0.872 422 Q CB -1.009 27.526 28.738 -0.337 0.000 0.925 422 Q HN 0.472 nan 8.270 nan 0.000 0.414 423 S N -0.404 115.126 115.700 -0.284 0.000 2.365 423 S HA -0.193 4.275 4.470 -0.003 0.000 0.225 423 S C 1.298 175.790 174.600 -0.180 0.000 1.039 423 S CA 1.714 59.813 58.200 -0.169 0.000 1.033 423 S CB -0.535 62.631 63.200 -0.056 0.000 0.887 423 S HN 0.581 nan 8.310 nan 0.000 0.447 424 D N 0.613 120.894 120.400 -0.198 0.000 2.224 424 D HA -0.007 4.631 4.640 -0.003 0.000 0.205 424 D C 1.775 177.926 176.300 -0.248 0.000 0.965 424 D CA 0.503 54.411 54.000 -0.153 0.000 0.852 424 D CB -0.434 40.329 40.800 -0.062 0.000 0.947 424 D HN 0.404 nan 8.370 nan 0.000 0.494 425 I N 0.366 120.646 120.570 -0.483 0.000 2.394 425 I HA -0.172 3.996 4.170 -0.003 0.000 0.251 425 I C 1.715 177.623 176.117 -0.348 0.000 1.136 425 I CA 0.853 61.837 61.300 -0.527 0.000 1.425 425 I CB 0.087 37.526 38.000 -0.936 0.000 1.079 425 I HN -0.099 nan 8.210 nan 0.000 0.425 426 L N 0.033 121.073 121.223 -0.305 0.000 2.357 426 L HA 0.358 4.696 4.340 -0.003 0.000 0.211 426 L C 1.852 178.624 176.870 -0.164 0.000 1.075 426 L CA 1.208 55.909 54.840 -0.233 0.000 0.830 426 L CB -1.260 40.679 42.059 -0.200 0.000 0.996 426 L HN 0.409 nan 8.230 nan 0.000 0.467 427 G N -0.442 108.274 108.800 -0.141 0.000 2.148 427 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.254 427 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.254 427 G C 0.569 175.411 174.900 -0.097 0.000 0.981 427 G CA 0.644 45.685 45.100 -0.099 0.000 0.670 427 G HN 0.358 nan 8.290 nan 0.000 0.528 428 T N -0.193 114.301 114.554 -0.100 0.000 2.942 428 T HA 0.641 4.989 4.350 -0.003 0.000 0.289 428 T C 0.572 175.241 174.700 -0.052 0.000 1.044 428 T CA -0.714 61.332 62.100 -0.090 0.000 1.023 428 T CB 1.283 70.094 68.868 -0.094 0.000 1.123 428 T HN 0.346 nan 8.240 nan 0.000 0.512 429 R N 0.662 121.145 120.500 -0.028 0.000 2.531 429 R HA 0.596 4.934 4.340 -0.003 0.000 0.273 429 R C -1.024 175.297 176.300 0.035 0.000 1.070 429 R CA -0.487 55.621 56.100 0.013 0.000 1.112 429 R CB 0.824 31.137 30.300 0.022 0.000 1.049 429 R HN 0.262 nan 8.270 nan 0.000 0.508 430 V N 2.423 122.389 119.914 0.086 0.000 2.444 430 V HA 0.200 4.318 4.120 -0.003 0.000 0.294 430 V C -0.482 175.717 176.094 0.175 0.000 1.022 430 V CA -0.643 61.726 62.300 0.114 0.000 0.850 430 V CB 1.726 33.589 31.823 0.067 0.000 0.992 430 V HN 0.728 nan 8.190 nan 0.000 0.426 431 E N 4.543 124.815 120.200 0.121 0.000 2.109 431 E HA 0.437 4.785 4.350 -0.003 0.000 0.278 431 E C -0.419 176.250 176.600 0.115 0.000 0.954 431 E CA -0.610 55.849 56.400 0.099 0.000 0.779 431 E CB 1.710 31.448 29.700 0.062 0.000 1.093 431 E HN 0.471 nan 8.360 nan 0.000 0.401 432 R N 5.224 125.799 120.500 0.126 0.000 2.393 432 R HA 0.388 4.726 4.340 -0.003 0.000 0.315 432 R C -2.814 173.524 176.300 0.065 0.000 0.952 432 R CA -2.089 54.084 56.100 0.122 0.000 0.842 432 R CB 1.094 31.515 30.300 0.201 0.000 1.163 432 R HN 0.249 nan 8.270 nan 0.000 0.450 433 P HA 0.041 nan 4.420 nan 0.000 0.272 433 P C 0.009 177.326 177.300 0.028 0.000 1.240 433 P CA 0.011 63.131 63.100 0.034 0.000 0.791 433 P CB 0.780 32.500 31.700 0.033 0.000 0.978 434 E N 0.376 120.586 120.200 0.017 0.000 2.112 434 E HA -0.003 4.345 4.350 -0.003 0.000 0.190 434 E C -0.189 176.420 176.600 0.016 0.000 0.979 434 E CA 0.650 57.059 56.400 0.015 0.000 0.814 434 E CB 0.185 29.891 29.700 0.009 0.000 0.762 434 E HN 0.090 nan 8.360 nan 0.000 0.460 435 V N 1.564 121.487 119.914 0.015 0.000 2.394 435 V HA 0.263 4.381 4.120 -0.003 0.000 0.282 435 V C 0.405 176.507 176.094 0.013 0.000 1.031 435 V CA -0.380 61.927 62.300 0.011 0.000 0.881 435 V CB 1.553 33.380 31.823 0.007 0.000 0.982 435 V HN 0.149 nan 8.190 nan 0.000 0.451 436 R N 1.404 121.914 120.500 0.017 0.000 2.282 436 R HA 0.174 4.512 4.340 -0.003 0.000 0.195 436 R C 0.638 176.953 176.300 0.026 0.000 0.909 436 R CA 0.081 56.198 56.100 0.029 0.000 1.039 436 R CB 0.228 30.552 30.300 0.039 0.000 1.015 436 R HN 0.677 nan 8.270 nan 0.000 0.513 437 E N 1.204 121.410 120.200 0.011 0.000 2.773 437 E HA -0.048 4.300 4.350 -0.003 0.000 0.302 437 E C 1.011 177.594 176.600 -0.028 0.000 1.574 437 E CA -0.009 56.393 56.400 0.004 0.000 1.775 437 E CB 0.206 29.906 29.700 0.000 0.000 1.413 437 E HN 0.190 nan 8.360 nan 0.000 0.471 438 V N -2.719 117.179 119.914 -0.026 0.000 3.078 438 V HA -0.185 3.933 4.120 -0.003 0.000 0.265 438 V C 1.711 177.757 176.094 -0.081 0.000 1.122 438 V CA 1.548 63.805 62.300 -0.072 0.000 1.141 438 V CB -0.285 31.511 31.823 -0.045 0.000 0.735 438 V HN 0.274 nan 8.190 nan 0.000 0.498 439 T N 1.366 115.902 114.554 -0.030 0.000 2.668 439 T HA -0.033 4.315 4.350 -0.003 0.000 0.262 439 T C 2.203 176.882 174.700 -0.036 0.000 1.045 439 T CA 2.167 64.257 62.100 -0.016 0.000 1.152 439 T CB -0.556 68.319 68.868 0.011 0.000 0.864 439 T HN 0.761 nan 8.240 nan 0.000 0.419 440 A N 1.363 124.163 122.820 -0.035 0.000 1.908 440 A HA -0.057 4.261 4.320 -0.003 0.000 0.218 440 A C 2.339 179.873 177.584 -0.083 0.000 1.181 440 A CA 1.290 53.309 52.037 -0.031 0.000 0.627 440 A CB -1.004 17.989 19.000 -0.012 0.000 0.818 440 A HN 0.463 nan 8.150 nan 0.000 0.445 441 L N -0.874 120.230 121.223 -0.198 0.000 1.971 441 L HA -0.246 4.093 4.340 -0.003 0.000 0.215 441 L C 2.857 179.329 176.870 -0.662 0.000 1.072 441 L CA 1.850 56.384 54.840 -0.511 0.000 0.758 441 L CB -1.194 40.507 42.059 -0.596 0.000 0.889 441 L HN 0.536 nan 8.230 nan 0.000 0.433 442 G N -0.913 107.676 108.800 -0.351 0.000 2.440 442 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.218 442 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.218 442 G C 1.649 176.638 174.900 0.148 0.000 1.154 442 G CA 0.902 46.000 45.100 -0.004 0.000 0.767 442 G HN 0.538 nan 8.290 nan 0.000 0.552 443 A N 0.741 123.599 122.820 0.064 0.000 2.014 443 A HA 0.439 4.757 4.320 -0.003 0.000 0.218 443 A C 2.726 180.412 177.584 0.169 0.000 1.163 443 A CA 1.845 53.945 52.037 0.106 0.000 0.652 443 A CB -0.508 18.529 19.000 0.062 0.000 0.808 443 A HN 0.685 nan 8.150 nan 0.000 0.449 444 A N -0.510 122.401 122.820 0.152 0.000 1.835 444 A HA -0.051 4.267 4.320 -0.003 0.000 0.215 444 A C 1.976 179.907 177.584 0.579 0.000 1.199 444 A CA 1.532 53.751 52.037 0.304 0.000 0.615 444 A CB -1.022 18.164 19.000 0.310 0.000 0.838 444 A HN 0.477 nan 8.150 nan 0.000 0.444 445 Y N 0.148 120.604 120.300 0.259 0.000 2.062 445 Y HA -0.285 4.263 4.550 -0.003 0.000 0.273 445 Y C 2.305 178.455 175.900 0.418 0.000 1.206 445 Y CA 1.329 59.579 58.100 0.250 0.000 1.125 445 Y CB -1.324 37.203 38.460 0.112 0.000 0.951 445 Y HN 0.218 nan 8.280 nan 0.000 0.501 446 L N -1.026 120.502 121.223 0.510 0.000 1.988 446 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 446 L C 2.722 179.736 176.870 0.240 0.000 1.071 446 L CA 1.225 56.236 54.840 0.286 0.000 0.744 446 L CB -0.993 41.115 42.059 0.081 0.000 0.893 446 L HN 0.167 nan 8.230 nan 0.000 0.433 447 A N 0.177 123.129 122.820 0.219 0.000 1.986 447 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 447 A C 2.322 180.002 177.584 0.159 0.000 1.171 447 A CA 1.947 54.076 52.037 0.154 0.000 0.640 447 A CB -1.283 17.791 19.000 0.124 0.000 0.811 447 A HN 0.508 nan 8.150 nan 0.000 0.451 448 G N -0.555 108.418 108.800 0.289 0.000 2.404 448 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.214 448 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.214 448 G C 1.397 176.510 174.900 0.356 0.000 1.189 448 G CA 0.961 46.243 45.100 0.304 0.000 0.789 448 G HN 0.350 nan 8.290 nan 0.000 0.533 449 L N 1.624 123.119 121.223 0.454 0.000 2.043 449 L HA -0.036 4.302 4.340 -0.003 0.000 0.212 449 L C 3.227 180.212 176.870 0.192 0.000 1.075 449 L CA 1.840 56.885 54.840 0.342 0.000 0.752 449 L CB -0.996 41.257 42.059 0.323 0.000 0.891 449 L HN 0.297 nan 8.230 nan 0.000 0.432 450 A N -1.416 121.488 122.820 0.140 0.000 1.873 450 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 450 A C 2.005 179.607 177.584 0.030 0.000 1.193 450 A CA 2.153 54.219 52.037 0.049 0.000 0.629 450 A CB -0.895 18.100 19.000 -0.010 0.000 0.826 450 A HN 0.237 nan 8.150 nan 0.000 0.447 451 V N -0.717 119.224 119.914 0.044 0.000 3.499 451 V HA 0.355 4.473 4.120 -0.003 0.000 0.308 451 V C 1.699 177.820 176.094 0.045 0.000 1.319 451 V CA 0.821 63.137 62.300 0.027 0.000 1.194 451 V CB -0.874 30.961 31.823 0.020 0.000 1.072 451 V HN 1.127 nan 8.190 nan 0.000 0.426 452 G N 0.249 109.088 108.800 0.065 0.000 2.205 452 G HA2 -0.413 3.546 3.960 -0.003 0.000 0.261 452 G HA3 -0.413 3.546 3.960 -0.003 0.000 0.261 452 G C 0.793 175.709 174.900 0.028 0.000 0.980 452 G CA 0.575 45.703 45.100 0.047 0.000 0.632 452 G HN 0.459 nan 8.290 nan 0.000 0.533 453 F N 0.165 120.026 119.950 -0.147 0.000 2.184 453 F HA 0.141 4.666 4.527 -0.003 0.000 0.301 453 F C 1.040 176.561 175.800 -0.465 0.000 1.076 453 F CA 1.922 59.693 58.000 -0.382 0.000 1.295 453 F CB 0.118 38.734 39.000 -0.639 0.000 1.026 453 F HN 0.301 nan 8.300 nan 0.000 0.494 454 W N -0.201 121.198 121.300 0.164 0.000 3.256 454 W HA 0.216 4.873 4.660 -0.004 0.000 0.324 454 W C 0.560 177.105 176.519 0.043 0.000 1.196 454 W CA -0.627 56.757 57.345 0.065 0.000 1.206 454 W CB 0.811 30.278 29.460 0.012 0.000 1.385 454 W HN -0.166 nan 8.180 nan 0.000 0.522 455 Q N 1.268 121.210 119.800 0.236 0.000 2.311 455 Q HA -0.038 4.300 4.340 -0.003 0.000 0.203 455 Q C 0.556 176.631 176.000 0.125 0.000 0.954 455 Q CA 1.088 56.975 55.803 0.140 0.000 0.885 455 Q CB 0.353 29.142 28.738 0.084 0.000 0.963 455 Q HN 0.500 nan 8.270 nan 0.000 0.471 456 N N -1.869 116.904 118.700 0.121 0.000 3.501 456 N HA 0.032 4.770 4.740 -0.003 0.000 0.235 456 N C -0.112 175.373 175.510 -0.041 0.000 1.442 456 N CA -0.578 52.506 53.050 0.057 0.000 0.872 456 N CB 0.372 38.879 38.487 0.034 0.000 1.414 456 N HN -0.100 nan 8.380 nan 0.000 0.485 457 L N 0.314 121.486 121.223 -0.085 0.000 2.261 457 L HA -0.170 4.168 4.340 -0.003 0.000 0.216 457 L C 1.089 177.836 176.870 -0.206 0.000 1.114 457 L CA 1.750 56.460 54.840 -0.216 0.000 0.777 457 L CB -0.819 41.131 42.059 -0.182 0.000 0.910 457 L HN 0.574 nan 8.230 nan 0.000 0.440 458 D N 0.160 120.491 120.400 -0.116 0.000 2.116 458 D HA -0.228 4.410 4.640 -0.003 0.000 0.193 458 D C 1.958 178.190 176.300 -0.115 0.000 0.998 458 D CA 1.339 55.283 54.000 -0.094 0.000 0.836 458 D CB -0.182 40.588 40.800 -0.050 0.000 0.951 458 D HN 0.420 nan 8.370 nan 0.000 0.449 459 E N 0.302 120.432 120.200 -0.116 0.000 2.267 459 E HA -0.151 4.197 4.350 -0.003 0.000 0.197 459 E C 1.721 178.181 176.600 -0.233 0.000 0.998 459 E CA 0.731 57.060 56.400 -0.119 0.000 0.830 459 E CB -0.248 29.422 29.700 -0.051 0.000 0.751 459 E HN 0.408 nan 8.360 nan 0.000 0.491 460 L N 0.829 121.839 121.223 -0.356 0.000 2.607 460 L HA 0.027 4.365 4.340 -0.003 0.000 0.228 460 L C 2.269 178.990 176.870 -0.248 0.000 1.123 460 L CA -0.002 54.575 54.840 -0.437 0.000 0.890 460 L CB -0.005 41.533 42.059 -0.869 0.000 1.103 460 L HN -0.102 nan 8.230 nan 0.000 0.468 461 Q N 0.650 120.344 119.800 -0.177 0.000 2.049 461 Q HA -0.158 4.180 4.340 -0.003 0.000 0.198 461 Q C 2.371 178.326 176.000 -0.076 0.000 0.971 461 Q CA 1.884 57.620 55.803 -0.113 0.000 0.833 461 Q CB -0.380 28.305 28.738 -0.090 0.000 0.896 461 Q HN 0.681 nan 8.270 nan 0.000 0.434 462 E N 1.847 122.006 120.200 -0.068 0.000 2.333 462 E HA -0.158 4.190 4.350 -0.003 0.000 0.198 462 E C 2.031 178.610 176.600 -0.036 0.000 1.007 462 E CA 1.298 57.673 56.400 -0.043 0.000 0.845 462 E CB -0.657 29.024 29.700 -0.032 0.000 0.766 462 E HN 0.224 nan 8.360 nan 0.000 0.507 463 K N -0.220 120.149 120.400 -0.051 0.000 2.020 463 K HA 0.165 4.483 4.320 -0.003 0.000 0.212 463 K C 1.848 178.441 176.600 -0.011 0.000 1.050 463 K CA 0.692 56.958 56.287 -0.035 0.000 0.929 463 K CB -0.993 31.472 32.500 -0.059 0.000 0.714 463 K HN 0.841 nan 8.250 nan 0.000 0.443 464 A N -0.146 122.667 122.820 -0.012 0.000 2.339 464 A HA 0.461 4.779 4.320 -0.003 0.000 0.272 464 A C 0.218 177.801 177.584 -0.001 0.000 1.182 464 A CA 0.318 52.354 52.037 -0.002 0.000 0.819 464 A CB 0.354 19.353 19.000 -0.002 0.000 1.115 464 A HN 0.396 nan 8.150 nan 0.000 0.512 465 V N -0.556 119.359 119.914 0.001 0.000 2.915 465 V HA 0.258 4.376 4.120 -0.003 0.000 0.273 465 V C -1.331 174.763 176.094 0.001 0.000 1.538 465 V CA -0.527 61.773 62.300 -0.001 0.000 0.946 465 V CB 1.455 33.278 31.823 -0.000 0.000 1.183 465 V HN 0.754 nan 8.190 nan 0.000 0.446 466 I N 5.129 125.696 120.570 -0.004 0.000 2.441 466 I HA 0.309 4.477 4.170 -0.003 0.000 0.287 466 I C 1.371 177.477 176.117 -0.018 0.000 1.049 466 I CA 0.398 61.694 61.300 -0.006 0.000 1.381 466 I CB 1.312 39.305 38.000 -0.011 0.000 1.409 466 I HN 0.779 nan 8.210 nan 0.000 0.523 467 E N 6.001 126.193 120.200 -0.014 0.000 2.042 467 E HA 0.030 4.379 4.350 -0.003 0.000 0.189 467 E C 0.486 177.037 176.600 -0.081 0.000 0.974 467 E CA 1.034 57.418 56.400 -0.028 0.000 0.806 467 E CB 0.534 30.233 29.700 -0.002 0.000 0.769 467 E HN 0.392 nan 8.360 nan 0.000 0.451 468 R N 0.480 120.908 120.500 -0.120 0.000 2.651 468 R HA 0.245 4.583 4.340 -0.003 0.000 0.278 468 R C -1.328 174.799 176.300 -0.288 0.000 1.010 468 R CA -0.395 55.523 56.100 -0.303 0.000 0.896 468 R CB 1.811 31.762 30.300 -0.582 0.000 1.211 468 R HN 0.099 nan 8.270 nan 0.000 0.456 469 E N 3.815 123.818 120.200 -0.328 0.000 2.186 469 E HA 0.248 4.596 4.350 -0.003 0.000 0.255 469 E C -1.104 175.372 176.600 -0.207 0.000 0.881 469 E CA -0.468 55.830 56.400 -0.171 0.000 0.752 469 E CB 0.547 30.201 29.700 -0.076 0.000 1.176 469 E HN 0.310 nan 8.360 nan 0.000 0.421 470 F N 4.812 124.745 119.950 -0.028 0.000 2.566 470 F HA 0.280 4.805 4.527 -0.004 0.000 0.349 470 F C 0.864 176.639 175.800 -0.041 0.000 1.245 470 F CA -0.672 57.306 58.000 -0.037 0.000 1.169 470 F CB 0.029 38.997 39.000 -0.053 0.000 1.470 470 F HN 0.174 nan 8.300 nan 0.000 0.634 471 R N 2.984 123.536 120.500 0.086 0.000 2.643 471 R HA 0.188 4.526 4.340 -0.003 0.000 0.270 471 R C -2.554 173.775 176.300 0.049 0.000 1.061 471 R CA -1.635 54.491 56.100 0.044 0.000 1.107 471 R CB -0.280 30.030 30.300 0.017 0.000 0.999 471 R HN 0.190 nan 8.270 nan 0.000 0.460 472 P HA 0.067 nan 4.420 nan 0.000 0.281 472 P C 0.058 177.365 177.300 0.012 0.000 1.286 472 P CA -0.182 62.917 63.100 -0.003 0.000 0.772 472 P CB 0.930 32.605 31.700 -0.041 0.000 0.862 473 G N 3.393 112.210 108.800 0.027 0.000 2.474 473 G HA2 -0.018 3.941 3.960 -0.003 0.000 0.233 473 G HA3 -0.018 3.941 3.960 -0.003 0.000 0.233 473 G C 1.139 176.060 174.900 0.035 0.000 1.278 473 G CA -0.502 44.623 45.100 0.042 0.000 0.861 473 G HN 0.436 nan 8.290 nan 0.000 0.567 474 I N 0.260 120.852 120.570 0.038 0.000 2.450 474 I HA -0.256 3.912 4.170 -0.003 0.000 0.260 474 I C 2.242 178.386 176.117 0.044 0.000 1.145 474 I CA 1.654 62.975 61.300 0.035 0.000 1.413 474 I CB -0.311 37.708 38.000 0.031 0.000 1.090 474 I HN 0.745 nan 8.210 nan 0.000 0.445 475 E N 1.360 121.596 120.200 0.060 0.000 3.004 475 E HA -0.130 4.219 4.350 -0.003 0.000 0.228 475 E C 0.222 176.862 176.600 0.067 0.000 1.416 475 E CA 0.453 56.905 56.400 0.086 0.000 1.352 475 E CB -0.397 29.375 29.700 0.120 0.000 1.283 475 E HN 0.346 nan 8.360 nan 0.000 0.429 476 T N -0.119 114.462 114.554 0.045 0.000 3.442 476 T HA 0.064 4.412 4.350 -0.003 0.000 0.295 476 T C 0.683 175.404 174.700 0.035 0.000 1.007 476 T CA 0.340 62.453 62.100 0.022 0.000 0.962 476 T CB 0.666 69.533 68.868 -0.001 0.000 1.187 476 T HN 0.430 nan 8.240 nan 0.000 0.490 477 T N -1.532 113.057 114.554 0.059 0.000 3.028 477 T HA 0.143 4.491 4.350 -0.003 0.000 0.250 477 T C 1.168 175.921 174.700 0.089 0.000 0.979 477 T CA -0.186 61.949 62.100 0.059 0.000 1.004 477 T CB -0.001 68.894 68.868 0.045 0.000 1.120 477 T HN 0.303 nan 8.240 nan 0.000 0.482 478 E N 1.977 122.250 120.200 0.122 0.000 2.437 478 E HA 0.186 4.534 4.350 -0.003 0.000 0.189 478 E C 1.943 178.705 176.600 0.271 0.000 1.054 478 E CA -0.305 56.213 56.400 0.197 0.000 0.874 478 E CB -0.121 29.699 29.700 0.199 0.000 1.011 478 E HN 0.600 nan 8.360 nan 0.000 0.474 479 R N 1.209 121.823 120.500 0.189 0.000 2.075 479 R HA -0.033 4.305 4.340 -0.003 0.000 0.232 479 R C 1.556 178.003 176.300 0.245 0.000 1.126 479 R CA 1.302 57.509 56.100 0.180 0.000 0.963 479 R CB -0.582 29.756 30.300 0.064 0.000 0.858 479 R HN 0.136 nan 8.270 nan 0.000 0.435 480 N N 0.568 119.408 118.700 0.234 0.000 2.244 480 N HA -0.199 4.539 4.740 -0.003 0.000 0.183 480 N C 1.703 177.370 175.510 0.261 0.000 1.016 480 N CA 1.121 54.335 53.050 0.273 0.000 0.866 480 N CB -0.440 38.172 38.487 0.209 0.000 0.980 480 N HN 0.232 nan 8.380 nan 0.000 0.430 481 Y N 2.798 123.196 120.300 0.163 0.000 2.053 481 Y HA -0.195 4.353 4.550 -0.003 0.000 0.277 481 Y C 2.559 178.585 175.900 0.211 0.000 1.159 481 Y CA 1.680 59.871 58.100 0.151 0.000 1.125 481 Y CB -0.200 38.337 38.460 0.129 0.000 0.969 481 Y HN -0.096 nan 8.280 nan 0.000 0.492 482 R N -1.067 119.556 120.500 0.205 0.000 2.082 482 R HA -0.241 4.097 4.340 -0.003 0.000 0.234 482 R C 2.181 178.608 176.300 0.212 0.000 1.136 482 R CA 1.891 58.128 56.100 0.228 0.000 0.935 482 R CB -1.582 29.002 30.300 0.474 0.000 0.842 482 R HN 0.457 nan 8.270 nan 0.000 0.430 483 Y N 1.390 121.770 120.300 0.132 0.000 2.181 483 Y HA -0.291 4.257 4.550 -0.003 0.000 0.284 483 Y C 2.196 178.117 175.900 0.035 0.000 1.179 483 Y CA 1.228 59.385 58.100 0.096 0.000 1.179 483 Y CB -0.634 37.908 38.460 0.138 0.000 0.973 483 Y HN 0.151 nan 8.280 nan 0.000 0.519 484 A N -0.680 122.109 122.820 -0.051 0.000 2.015 484 A HA -0.029 4.289 4.320 -0.003 0.000 0.219 484 A C 2.559 179.939 177.584 -0.341 0.000 1.163 484 A CA 1.443 53.351 52.037 -0.216 0.000 0.646 484 A CB -1.402 17.522 19.000 -0.126 0.000 0.806 484 A HN 0.526 nan 8.150 nan 0.000 0.448 485 G N -1.423 107.169 108.800 -0.347 0.000 2.421 485 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.217 485 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.217 485 G C 1.442 175.691 174.900 -1.085 0.000 1.143 485 G CA 0.740 45.459 45.100 -0.635 0.000 0.784 485 G HN 0.685 nan 8.290 nan 0.000 0.541 486 W N 1.946 122.647 121.300 -0.998 0.000 2.315 486 W HA -0.190 4.468 4.660 -0.003 0.000 0.323 486 W C 2.107 178.243 176.519 -0.638 0.000 1.233 486 W CA 1.718 58.562 57.345 -0.835 0.000 1.267 486 W CB -0.019 29.024 29.460 -0.695 0.000 1.160 486 W HN 0.070 nan 8.180 nan 0.000 0.474 487 K N 0.753 120.715 120.400 -0.731 0.000 2.001 487 K HA -0.262 4.056 4.320 -0.003 0.000 0.214 487 K C 1.925 178.122 176.600 -0.672 0.000 1.050 487 K CA 1.909 57.772 56.287 -0.706 0.000 0.934 487 K CB -1.311 30.890 32.500 -0.499 0.000 0.718 487 K HN 0.258 nan 8.250 nan 0.000 0.443 488 K N 0.787 120.829 120.400 -0.596 0.000 2.015 488 K HA -0.223 4.095 4.320 -0.003 0.000 0.216 488 K C 2.167 178.344 176.600 -0.705 0.000 1.052 488 K CA 1.837 57.791 56.287 -0.554 0.000 0.937 488 K CB -0.253 31.932 32.500 -0.526 0.000 0.719 488 K HN 0.139 nan 8.250 nan 0.000 0.446 489 A N 0.806 123.093 122.820 -0.888 0.000 1.869 489 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 489 A C 2.320 179.377 177.584 -0.879 0.000 1.203 489 A CA 2.608 54.022 52.037 -1.037 0.000 0.638 489 A CB -1.130 17.305 19.000 -0.942 0.000 0.831 489 A HN 0.243 nan 8.150 nan 0.000 0.450 490 V N 0.572 119.907 119.914 -0.964 0.000 2.250 490 V HA -0.395 3.723 4.120 -0.003 0.000 0.250 490 V C 2.317 178.061 176.094 -0.582 0.000 1.060 490 V CA 2.599 64.390 62.300 -0.848 0.000 1.030 490 V CB -1.262 29.937 31.823 -1.041 0.000 0.643 490 V HN 0.642 nan 8.190 nan 0.000 0.445 491 K N 0.105 120.187 120.400 -0.530 0.000 2.189 491 K HA -0.263 4.055 4.320 -0.003 0.000 0.207 491 K C 2.318 178.761 176.600 -0.262 0.000 1.046 491 K CA 1.943 58.016 56.287 -0.356 0.000 0.928 491 K CB -0.369 31.954 32.500 -0.295 0.000 0.720 491 K HN 0.395 nan 8.250 nan 0.000 0.458 492 R N 0.137 120.445 120.500 -0.321 0.000 2.193 492 R HA 0.020 4.358 4.340 -0.003 0.000 0.213 492 R C 2.237 178.583 176.300 0.077 0.000 1.055 492 R CA 0.792 56.800 56.100 -0.154 0.000 0.995 492 R CB -0.026 30.039 30.300 -0.392 0.000 0.893 492 R HN 0.242 nan 8.270 nan 0.000 0.459 493 A N 0.766 123.569 122.820 -0.029 0.000 1.930 493 A HA 0.036 4.354 4.320 -0.003 0.000 0.215 493 A C 0.986 178.570 177.584 0.001 0.000 1.176 493 A CA 0.337 52.366 52.037 -0.014 0.000 0.632 493 A CB -0.081 18.833 19.000 -0.142 0.000 0.819 493 A HN 0.142 nan 8.150 nan 0.000 0.445 494 M N -0.335 119.219 119.600 -0.077 0.000 2.390 494 M HA 0.276 4.754 4.480 -0.003 0.000 0.353 494 M C 0.758 177.098 176.300 0.067 0.000 1.623 494 M CA 0.951 56.227 55.300 -0.039 0.000 1.065 494 M CB -0.307 32.223 32.600 -0.117 0.000 2.025 494 M HN 0.877 nan 8.290 nan 0.000 0.461 495 A N 2.676 125.582 122.820 0.143 0.000 3.918 495 A HA -0.113 4.205 4.320 -0.003 0.000 0.195 495 A C 0.698 178.369 177.584 0.145 0.000 1.294 495 A CA 0.408 52.530 52.037 0.143 0.000 1.096 495 A CB -2.273 16.756 19.000 0.048 0.000 1.037 495 A HN 1.076 nan 8.150 nan 0.000 0.722 496 W N 0.673 122.008 121.300 0.058 0.000 2.200 496 W HA 0.031 4.689 4.660 -0.003 0.000 0.314 496 W C 0.941 177.502 176.519 0.070 0.000 1.133 496 W CA 2.091 59.459 57.345 0.037 0.000 1.157 496 W CB -0.622 28.837 29.460 -0.002 0.000 1.193 496 W HN 0.570 nan 8.180 nan 0.000 0.458 497 E N 1.837 122.143 120.200 0.176 0.000 2.641 497 E HA -0.196 4.153 4.350 -0.003 0.000 0.272 497 E C -1.107 175.492 176.600 -0.001 0.000 0.990 497 E CA 0.787 57.264 56.400 0.129 0.000 0.971 497 E CB 0.300 30.243 29.700 0.404 0.000 0.967 497 E HN 0.018 nan 8.360 nan 0.000 0.464 498 E N 1.024 121.193 120.200 -0.052 0.000 2.227 498 E HA 0.242 4.590 4.350 -0.003 0.000 0.282 498 E C -0.162 176.433 176.600 -0.009 0.000 1.015 498 E CA 0.165 56.487 56.400 -0.129 0.000 0.823 498 E CB 0.569 30.184 29.700 -0.142 0.000 1.081 498 E HN 0.650 nan 8.360 nan 0.000 0.396 499 H N 0.907 119.851 119.070 -0.210 0.000 2.089 499 H HA 0.236 4.790 4.556 -0.003 0.000 0.206 499 H C -0.323 174.949 175.328 -0.092 0.000 0.872 499 H CA -0.020 55.950 56.048 -0.129 0.000 0.979 499 H CB -0.505 29.138 29.762 -0.198 0.000 1.266 499 H HN 0.474 nan 8.280 nan 0.000 0.389 500 D N 0.000 120.066 120.400 -0.557 0.000 6.856 500 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 500 D CA 0.000 53.813 54.000 -0.312 0.000 0.868 500 D CB 0.000 40.623 40.800 -0.294 0.000 0.688 500 D HN 0.000 nan 8.370 nan 0.000 0.683