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 1dgh_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRDPASDQMQ HWKEQRAAQK ADVLTTGAGN PVGDKLNVIT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VXAKGAGAFG YFEVTHDITK YSKAKVFEHI DATA SEQUENCE GKKTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDPILFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMN GYGSHTFKLV NANGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE SQEDPDYGIR DLFNAIATGK YPSWTFYIQV MTFNQAETFP FNPFDLTKVW DATA SEQUENCE PHKDYPLIPV GKLVLNRNPV NYFAEVEQIA FDPSNMPPGI EASPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLHI PVNCPYRARV ANYQRDGPMC MQDNQGGAPN DATA SEQUENCE YYPNSFGAPE QQPSALEHSI QYSGEVRRFN TANDDNVTQV RAFYVNVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQIF IQKKAVKNFT EVHPDYGSHI QALLDKYN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.029 0.000 1.055 4 S CA 0.000 58.219 58.200 0.032 0.000 1.107 4 S CB 0.000 63.239 63.200 0.065 0.000 0.593 5 R N 1.429 121.940 120.500 0.018 0.000 2.641 5 R HA 0.649 4.988 4.340 -0.002 0.000 0.197 5 R C -0.353 175.969 176.300 0.036 0.000 1.408 5 R CA -0.402 55.710 56.100 0.021 0.000 1.040 5 R CB -0.697 29.607 30.300 0.006 0.000 2.279 5 R HN 0.807 nan 8.270 nan 0.000 0.520 6 D N 0.408 120.829 120.400 0.034 0.000 2.357 6 D HA 0.068 4.707 4.640 -0.002 0.000 0.242 6 D C -1.847 174.502 176.300 0.082 0.000 1.153 6 D CA -1.750 52.286 54.000 0.061 0.000 0.918 6 D CB -0.009 40.823 40.800 0.054 0.000 1.181 6 D HN 0.035 nan 8.370 nan 0.000 0.435 7 P HA -0.139 nan 4.420 nan 0.000 0.216 7 P C 1.308 178.725 177.300 0.196 0.000 1.153 7 P CA 2.588 65.832 63.100 0.239 0.000 0.858 7 P CB -0.046 31.848 31.700 0.324 0.000 0.789 8 A N -0.693 122.218 122.820 0.151 0.000 1.908 8 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 8 A C 2.360 179.862 177.584 -0.136 0.000 1.181 8 A CA 2.343 54.301 52.037 -0.131 0.000 0.627 8 A CB -1.591 17.296 19.000 -0.189 0.000 0.818 8 A HN 0.139 nan 8.150 nan 0.000 0.445 9 S N 0.015 115.672 115.700 -0.072 0.000 2.399 9 S HA -0.100 4.369 4.470 -0.002 0.000 0.231 9 S C 0.906 175.445 174.600 -0.103 0.000 1.022 9 S CA 1.228 59.381 58.200 -0.078 0.000 0.983 9 S CB -0.282 62.889 63.200 -0.047 0.000 0.803 9 S HN 0.580 nan 8.310 nan 0.000 0.480 10 D N 1.105 121.418 120.400 -0.144 0.000 2.352 10 D HA 0.048 4.687 4.640 -0.002 0.000 0.236 10 D C 1.684 177.800 176.300 -0.307 0.000 1.148 10 D CA -0.001 53.818 54.000 -0.301 0.000 0.844 10 D CB -0.109 40.353 40.800 -0.564 0.000 0.933 10 D HN 0.272 nan 8.370 nan 0.000 0.507 11 Q N 0.540 120.274 119.800 -0.111 0.000 2.014 11 Q HA -0.177 4.162 4.340 -0.002 0.000 0.207 11 Q C 1.843 177.889 176.000 0.077 0.000 0.993 11 Q CA 1.309 57.123 55.803 0.017 0.000 0.850 11 Q CB -0.069 28.649 28.738 -0.034 0.000 0.916 11 Q HN 0.342 nan 8.270 nan 0.000 0.417 12 M N 0.011 119.621 119.600 0.018 0.000 2.175 12 M HA -0.193 4.286 4.480 -0.002 0.000 0.264 12 M C 2.228 178.617 176.300 0.147 0.000 1.063 12 M CA 1.574 56.912 55.300 0.063 0.000 1.119 12 M CB -0.245 32.346 32.600 -0.016 0.000 1.377 12 M HN 0.153 nan 8.290 nan 0.000 0.415 13 Q N 0.156 119.986 119.800 0.051 0.000 2.084 13 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 13 Q C 1.778 177.888 176.000 0.183 0.000 0.978 13 Q CA 1.885 57.730 55.803 0.068 0.000 0.844 13 Q CB -0.266 28.453 28.738 -0.031 0.000 0.898 13 Q HN 0.493 nan 8.270 nan 0.000 0.426 14 H N -1.763 117.398 119.070 0.152 0.000 2.389 14 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 14 H C 1.416 176.843 175.328 0.165 0.000 1.081 14 H CA 1.273 57.404 56.048 0.139 0.000 1.345 14 H CB -0.836 29.014 29.762 0.145 0.000 1.393 14 H HN 0.447 nan 8.280 nan 0.000 0.520 15 W N 2.354 123.753 121.300 0.165 0.000 2.358 15 W HA -0.178 4.481 4.660 -0.001 0.000 0.303 15 W C 2.651 179.214 176.519 0.074 0.000 1.208 15 W CA 2.117 59.523 57.345 0.103 0.000 1.274 15 W CB 0.021 29.527 29.460 0.077 0.000 1.138 15 W HN 0.071 nan 8.180 nan 0.000 0.515 16 K N 0.460 121.100 120.400 0.400 0.000 2.026 16 K HA -0.240 4.079 4.320 -0.002 0.000 0.208 16 K C 1.826 178.457 176.600 0.051 0.000 1.048 16 K CA 2.106 58.538 56.287 0.242 0.000 0.929 16 K CB -0.405 32.239 32.500 0.240 0.000 0.713 16 K HN 0.198 nan 8.250 nan 0.000 0.439 17 E N 0.458 120.706 120.200 0.079 0.000 2.110 17 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 17 E C 2.024 178.602 176.600 -0.037 0.000 0.988 17 E CA 1.221 57.643 56.400 0.036 0.000 0.804 17 E CB 0.022 29.772 29.700 0.085 0.000 0.745 17 E HN 0.424 nan 8.360 nan 0.000 0.458 18 Q N 0.099 119.851 119.800 -0.081 0.000 2.500 18 Q HA -0.038 4.301 4.340 -0.002 0.000 0.213 18 Q C 0.739 176.608 176.000 -0.217 0.000 0.974 18 Q CA 0.561 56.276 55.803 -0.147 0.000 0.918 18 Q CB 0.177 28.813 28.738 -0.170 0.000 0.980 18 Q HN 0.077 nan 8.270 nan 0.000 0.505 19 R N -0.762 119.593 120.500 -0.242 0.000 2.767 19 R HA 0.312 4.651 4.340 -0.002 0.000 0.377 19 R C 0.836 177.062 176.300 -0.124 0.000 1.151 19 R CA 0.004 55.960 56.100 -0.241 0.000 1.046 19 R CB 0.594 30.657 30.300 -0.394 0.000 1.404 19 R HN 0.089 nan 8.270 nan 0.000 0.580 20 A N 1.426 124.195 122.820 -0.083 0.000 1.834 20 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 20 A C 1.823 179.385 177.584 -0.037 0.000 1.203 20 A CA 1.882 53.893 52.037 -0.044 0.000 0.621 20 A CB -0.405 18.576 19.000 -0.032 0.000 0.841 20 A HN 0.394 nan 8.150 nan 0.000 0.446 21 A N -0.613 122.182 122.820 -0.041 0.000 2.426 21 A HA 0.379 4.698 4.320 -0.002 0.000 0.247 21 A C 0.453 178.016 177.584 -0.036 0.000 1.389 21 A CA -0.033 51.984 52.037 -0.032 0.000 1.129 21 A CB -0.517 18.464 19.000 -0.030 0.000 0.928 21 A HN 0.645 nan 8.150 nan 0.000 0.557 22 Q N -0.528 119.247 119.800 -0.041 0.000 2.451 22 Q HA 0.466 4.805 4.340 -0.002 0.000 0.281 22 Q C -0.731 175.257 176.000 -0.020 0.000 1.099 22 Q CA -0.944 54.836 55.803 -0.039 0.000 0.806 22 Q CB 2.160 30.858 28.738 -0.066 0.000 1.419 22 Q HN 0.360 nan 8.270 nan 0.000 0.427 23 K N 0.292 120.685 120.400 -0.011 0.000 2.110 23 K HA 0.615 4.934 4.320 -0.002 0.000 0.263 23 K C -0.922 175.688 176.600 0.016 0.000 0.975 23 K CA -0.283 56.006 56.287 0.005 0.000 0.895 23 K CB 1.371 33.873 32.500 0.004 0.000 1.060 23 K HN 0.646 nan 8.250 nan 0.000 0.448 24 A N 3.278 126.118 122.820 0.034 0.000 2.462 24 A HA 0.143 4.462 4.320 -0.002 0.000 0.243 24 A C -0.459 177.155 177.584 0.051 0.000 1.076 24 A CA -0.288 51.785 52.037 0.060 0.000 0.773 24 A CB -0.015 19.027 19.000 0.070 0.000 1.010 24 A HN 0.876 nan 8.150 nan 0.000 0.493 25 D N 0.364 120.804 120.400 0.067 0.000 2.361 25 D HA 0.259 4.898 4.640 -0.002 0.000 0.239 25 D C 0.073 176.397 176.300 0.040 0.000 1.200 25 D CA 0.155 54.185 54.000 0.050 0.000 0.915 25 D CB 0.858 41.696 40.800 0.064 0.000 1.170 25 D HN 0.193 nan 8.370 nan 0.000 0.444 26 V N 2.127 122.058 119.914 0.027 0.000 2.488 26 V HA 0.014 4.133 4.120 -0.002 0.000 0.277 26 V C 0.426 176.530 176.094 0.017 0.000 1.046 26 V CA -0.680 61.632 62.300 0.020 0.000 0.986 26 V CB 1.090 32.921 31.823 0.013 0.000 0.989 26 V HN 0.293 nan 8.190 nan 0.000 0.475 27 L N 7.138 128.369 121.223 0.014 0.000 2.477 27 L HA 0.418 4.757 4.340 -0.002 0.000 0.272 27 L C 0.582 177.453 176.870 0.002 0.000 1.157 27 L CA 0.916 55.760 54.840 0.006 0.000 0.889 27 L CB 0.507 42.568 42.059 0.004 0.000 1.158 27 L HN 0.962 nan 8.230 nan 0.000 0.473 28 T N 0.674 115.225 114.554 -0.004 0.000 2.926 28 T HA 0.727 5.076 4.350 -0.002 0.000 0.289 28 T C 0.369 175.060 174.700 -0.016 0.000 1.054 28 T CA -0.146 61.950 62.100 -0.007 0.000 1.015 28 T CB 1.151 70.016 68.868 -0.006 0.000 1.167 28 T HN 0.740 nan 8.240 nan 0.000 0.526 29 T N -1.631 112.916 114.554 -0.013 0.000 2.729 29 T HA 0.442 4.791 4.350 -0.002 0.000 0.298 29 T C 1.829 176.510 174.700 -0.031 0.000 1.013 29 T CA -0.058 62.031 62.100 -0.019 0.000 0.957 29 T CB -0.215 68.648 68.868 -0.008 0.000 1.130 29 T HN 0.912 nan 8.240 nan 0.000 0.526 30 G N -0.315 108.462 108.800 -0.037 0.000 2.432 30 G HA2 0.100 4.059 3.960 -0.002 0.000 0.219 30 G HA3 0.100 4.059 3.960 -0.002 0.000 0.219 30 G C 1.449 176.334 174.900 -0.024 0.000 1.135 30 G CA 0.435 45.507 45.100 -0.047 0.000 0.767 30 G HN 1.091 nan 8.290 nan 0.000 0.550 31 A N -0.192 122.621 122.820 -0.012 0.000 2.302 31 A HA 0.487 4.806 4.320 -0.002 0.000 0.219 31 A C 1.915 179.496 177.584 -0.005 0.000 1.243 31 A CA 1.124 53.158 52.037 -0.005 0.000 0.856 31 A CB -0.605 18.396 19.000 0.001 0.000 0.893 31 A HN 1.547 nan 8.150 nan 0.000 0.491 32 G N -0.332 108.463 108.800 -0.009 0.000 2.148 32 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 32 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 32 G C -0.148 174.750 174.900 -0.002 0.000 0.981 32 G CA 0.188 45.284 45.100 -0.006 0.000 0.670 32 G HN 0.695 nan 8.290 nan 0.000 0.528 33 N N 1.845 120.544 118.700 -0.001 0.000 2.458 33 N HA 0.489 5.228 4.740 -0.002 0.000 0.270 33 N C -2.600 172.911 175.510 0.002 0.000 1.102 33 N CA -1.397 51.654 53.050 0.002 0.000 0.967 33 N CB 1.099 39.589 38.487 0.004 0.000 1.078 33 N HN 0.090 nan 8.380 nan 0.000 0.471 34 P HA -0.039 nan 4.420 nan 0.000 0.266 34 P C -0.732 176.572 177.300 0.006 0.000 1.195 34 P CA 0.057 63.160 63.100 0.005 0.000 0.768 34 P CB 0.653 32.356 31.700 0.005 0.000 0.838 35 V N 3.295 123.213 119.914 0.007 0.000 2.398 35 V HA 0.345 4.464 4.120 -0.002 0.000 0.286 35 V C 1.465 177.565 176.094 0.010 0.000 1.026 35 V CA 0.361 62.667 62.300 0.009 0.000 0.868 35 V CB 1.117 32.945 31.823 0.009 0.000 0.982 35 V HN 0.789 nan 8.190 nan 0.000 0.443 36 G N 2.850 111.656 108.800 0.011 0.000 2.395 36 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.214 36 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.214 36 G C 0.195 175.100 174.900 0.009 0.000 1.177 36 G CA 0.647 45.752 45.100 0.009 0.000 0.794 36 G HN 0.652 nan 8.290 nan 0.000 0.532 37 D N -1.264 119.143 120.400 0.011 0.000 2.478 37 D HA 0.224 4.863 4.640 -0.002 0.000 0.240 37 D C -0.186 176.124 176.300 0.016 0.000 1.364 37 D CA -0.549 53.457 54.000 0.010 0.000 0.987 37 D CB 1.277 42.081 40.800 0.006 0.000 1.328 37 D HN 0.004 nan 8.370 nan 0.000 0.584 38 K N 3.719 124.128 120.400 0.015 0.000 2.498 38 K HA 0.261 4.580 4.320 -0.002 0.000 0.207 38 K C 0.570 177.182 176.600 0.020 0.000 1.033 38 K CA -0.070 56.231 56.287 0.022 0.000 1.138 38 K CB 0.316 32.824 32.500 0.013 0.000 0.860 38 K HN 0.482 nan 8.250 nan 0.000 0.490 39 L N -0.265 120.965 121.223 0.012 0.000 2.731 39 L HA 0.218 4.557 4.340 -0.002 0.000 0.240 39 L C -0.636 176.234 176.870 0.000 0.000 1.120 39 L CA 0.003 54.845 54.840 0.005 0.000 0.913 39 L CB 0.388 42.446 42.059 -0.001 0.000 1.213 39 L HN 0.052 nan 8.230 nan 0.000 0.515 40 N N -0.915 117.786 118.700 0.001 0.000 2.264 40 N HA 0.415 5.154 4.740 -0.002 0.000 0.288 40 N C -0.739 174.758 175.510 -0.021 0.000 1.094 40 N CA -0.585 52.456 53.050 -0.017 0.000 0.817 40 N CB 2.764 41.239 38.487 -0.020 0.000 1.604 40 N HN -0.150 nan 8.380 nan 0.000 0.473 41 V N -0.911 118.964 119.914 -0.065 0.000 3.170 41 V HA 0.563 4.682 4.120 -0.002 0.000 0.309 41 V C 0.227 176.273 176.094 -0.080 0.000 1.071 41 V CA -0.754 61.485 62.300 -0.102 0.000 1.063 41 V CB 0.621 32.281 31.823 -0.271 0.000 1.123 41 V HN 0.543 nan 8.190 nan 0.000 0.464 42 I N 2.894 123.421 120.570 -0.072 0.000 2.352 42 I HA 0.450 4.619 4.170 -0.002 0.000 0.290 42 I C 0.528 176.605 176.117 -0.066 0.000 1.036 42 I CA 0.205 61.475 61.300 -0.049 0.000 1.336 42 I CB 1.092 39.078 38.000 -0.024 0.000 1.407 42 I HN 1.017 nan 8.210 nan 0.000 0.497 43 T N 2.439 116.960 114.554 -0.054 0.000 2.916 43 T HA 0.398 4.747 4.350 -0.002 0.000 0.292 43 T C -0.439 174.240 174.700 -0.036 0.000 1.064 43 T CA -0.814 61.254 62.100 -0.054 0.000 1.011 43 T CB 2.092 70.924 68.868 -0.059 0.000 1.152 43 T HN 0.250 nan 8.240 nan 0.000 0.510 44 V N 2.143 122.038 119.914 -0.032 0.000 2.338 44 V HA 0.604 4.723 4.120 -0.002 0.000 0.255 44 V C 0.668 176.749 176.094 -0.022 0.000 1.082 44 V CA 1.270 63.556 62.300 -0.023 0.000 0.951 44 V CB -0.913 30.899 31.823 -0.019 0.000 1.102 44 V HN 1.787 nan 8.190 nan 0.000 0.489 45 G N 6.862 115.649 108.800 -0.020 0.000 2.730 45 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 45 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 45 G C -1.743 173.144 174.900 -0.023 0.000 1.343 45 G CA -0.306 44.783 45.100 -0.019 0.000 0.826 45 G HN 0.555 nan 8.290 nan 0.000 0.582 46 P HA -0.053 nan 4.420 nan 0.000 0.217 46 P C 1.295 178.580 177.300 -0.026 0.000 1.148 46 P CA 1.473 64.559 63.100 -0.022 0.000 0.828 46 P CB 0.026 31.715 31.700 -0.018 0.000 0.783 47 R N -1.100 119.385 120.500 -0.024 0.000 2.690 47 R HA 0.377 4.716 4.340 -0.002 0.000 0.419 47 R C 0.664 176.948 176.300 -0.027 0.000 1.090 47 R CA -0.283 55.801 56.100 -0.026 0.000 1.064 47 R CB 0.937 31.224 30.300 -0.021 0.000 1.391 47 R HN 0.111 nan 8.270 nan 0.000 0.586 48 G N 1.383 110.165 108.800 -0.030 0.000 2.521 48 G HA2 0.483 4.442 3.960 -0.002 0.000 0.323 48 G HA3 0.483 4.442 3.960 -0.002 0.000 0.323 48 G C -2.586 172.290 174.900 -0.039 0.000 1.211 48 G CA -1.391 43.691 45.100 -0.030 0.000 0.979 48 G HN -0.143 nan 8.290 nan 0.000 0.490 49 P HA 0.181 nan 4.420 nan 0.000 0.270 49 P C -0.213 177.051 177.300 -0.059 0.000 1.223 49 P CA -0.524 62.549 63.100 -0.045 0.000 0.785 49 P CB 0.638 32.319 31.700 -0.032 0.000 0.923 50 L N 2.379 123.555 121.223 -0.078 0.000 2.397 50 L HA 0.252 4.591 4.340 -0.002 0.000 0.271 50 L C -0.899 175.931 176.870 -0.066 0.000 1.148 50 L CA 0.255 55.030 54.840 -0.108 0.000 0.825 50 L CB -0.252 41.702 42.059 -0.174 0.000 1.117 50 L HN 0.179 nan 8.230 nan 0.000 0.456 51 L N 5.052 126.241 121.223 -0.056 0.000 2.331 51 L HA 0.339 4.678 4.340 -0.002 0.000 0.275 51 L C 1.080 177.955 176.870 0.008 0.000 1.022 51 L CA -0.878 53.951 54.840 -0.019 0.000 0.812 51 L CB 1.722 43.773 42.059 -0.014 0.000 1.257 51 L HN 0.490 nan 8.230 nan 0.000 0.435 52 V N 1.346 121.273 119.914 0.023 0.000 2.594 52 V HA -0.239 3.880 4.120 -0.002 0.000 0.253 52 V C 2.139 178.263 176.094 0.050 0.000 1.069 52 V CA 1.660 63.987 62.300 0.046 0.000 1.082 52 V CB -0.549 31.295 31.823 0.036 0.000 0.680 52 V HN 0.833 nan 8.190 nan 0.000 0.469 53 Q N -0.511 119.309 119.800 0.033 0.000 2.297 53 Q HA -0.188 4.151 4.340 -0.002 0.000 0.208 53 Q C 1.000 177.027 176.000 0.044 0.000 0.981 53 Q CA 0.948 56.770 55.803 0.032 0.000 0.876 53 Q CB -0.165 28.584 28.738 0.019 0.000 0.921 53 Q HN 0.515 nan 8.270 nan 0.000 0.446 54 D N 0.526 120.960 120.400 0.058 0.000 2.545 54 D HA -0.014 4.625 4.640 -0.002 0.000 0.227 54 D C 0.957 177.338 176.300 0.134 0.000 1.150 54 D CA -0.115 53.937 54.000 0.087 0.000 1.046 54 D CB 0.672 41.519 40.800 0.078 0.000 1.098 54 D HN 0.055 nan 8.370 nan 0.000 0.502 55 V N 1.237 121.204 119.914 0.088 0.000 3.041 55 V HA -0.083 4.036 4.120 -0.002 0.000 0.260 55 V C 2.014 178.148 176.094 0.066 0.000 1.105 55 V CA 0.424 62.768 62.300 0.074 0.000 1.125 55 V CB -0.282 31.568 31.823 0.045 0.000 0.730 55 V HN 0.239 nan 8.190 nan 0.000 0.479 56 V N 0.321 120.282 119.914 0.079 0.000 2.358 56 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 56 V C 2.282 178.423 176.094 0.078 0.000 1.047 56 V CA 2.661 64.998 62.300 0.062 0.000 1.035 56 V CB -0.809 31.052 31.823 0.063 0.000 0.658 56 V HN 0.644 nan 8.190 nan 0.000 0.452 57 F N 1.540 121.488 119.950 -0.002 0.000 2.051 57 F HA -0.234 4.292 4.527 -0.001 0.000 0.296 57 F C 2.752 178.557 175.800 0.008 0.000 1.122 57 F CA 2.422 60.419 58.000 -0.004 0.000 1.201 57 F CB -0.880 38.115 39.000 -0.008 0.000 0.978 57 F HN 0.193 nan 8.300 nan 0.000 0.472 58 T N -1.485 112.993 114.554 -0.126 0.000 2.962 58 T HA -0.199 4.150 4.350 -0.002 0.000 0.270 58 T C 1.691 176.291 174.700 -0.166 0.000 1.088 58 T CA 1.824 63.782 62.100 -0.238 0.000 1.127 58 T CB -0.783 68.094 68.868 0.015 0.000 0.883 58 T HN 0.517 nan 8.240 nan 0.000 0.493 59 D N 0.419 120.767 120.400 -0.087 0.000 2.117 59 D HA -0.111 4.529 4.640 -0.002 0.000 0.198 59 D C 2.116 178.384 176.300 -0.052 0.000 0.982 59 D CA 1.413 55.387 54.000 -0.044 0.000 0.828 59 D CB -0.274 40.516 40.800 -0.018 0.000 0.967 59 D HN 0.666 nan 8.370 nan 0.000 0.464 60 E N -1.103 119.035 120.200 -0.104 0.000 2.076 60 E HA -0.165 4.184 4.350 -0.002 0.000 0.190 60 E C 1.950 178.502 176.600 -0.080 0.000 0.979 60 E CA 0.577 56.928 56.400 -0.082 0.000 0.807 60 E CB -0.089 29.551 29.700 -0.100 0.000 0.761 60 E HN 0.207 nan 8.360 nan 0.000 0.454 61 M N 1.125 120.558 119.600 -0.279 0.000 2.086 61 M HA -0.081 4.398 4.480 -0.002 0.000 0.261 61 M C 2.071 178.349 176.300 -0.038 0.000 1.067 61 M CA 1.939 57.090 55.300 -0.249 0.000 1.116 61 M CB -0.601 31.602 32.600 -0.662 0.000 1.348 61 M HN 0.172 nan 8.290 nan 0.000 0.407 62 A N -1.518 121.255 122.820 -0.078 0.000 1.917 62 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 62 A C 2.153 179.733 177.584 -0.007 0.000 1.182 62 A CA 2.362 54.382 52.037 -0.028 0.000 0.633 62 A CB -1.328 17.656 19.000 -0.026 0.000 0.819 62 A HN 0.762 nan 8.150 nan 0.000 0.448 63 H N -2.228 116.824 119.070 -0.029 0.000 2.389 63 H HA -0.077 4.478 4.556 -0.002 0.000 0.299 63 H C 1.645 176.963 175.328 -0.017 0.000 1.081 63 H CA 1.839 57.870 56.048 -0.028 0.000 1.345 63 H CB -0.246 29.501 29.762 -0.025 0.000 1.393 63 H HN 0.504 nan 8.280 nan 0.000 0.520 64 F N 1.243 121.184 119.950 -0.015 0.000 2.134 64 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 64 F C 1.628 177.369 175.800 -0.098 0.000 1.097 64 F CA 1.604 59.573 58.000 -0.052 0.000 1.264 64 F CB -0.235 38.730 39.000 -0.058 0.000 1.001 64 F HN 0.155 nan 8.300 nan 0.000 0.479 65 D N 0.244 120.576 120.400 -0.113 0.000 2.309 65 D HA -0.113 4.526 4.640 -0.002 0.000 0.212 65 D C 1.531 177.678 176.300 -0.255 0.000 0.968 65 D CA 1.050 54.935 54.000 -0.193 0.000 0.882 65 D CB -0.250 40.522 40.800 -0.047 0.000 0.918 65 D HN 0.418 nan 8.370 nan 0.000 0.503 66 R N 0.090 120.417 120.500 -0.289 0.000 2.613 66 R HA 0.201 4.540 4.340 -0.002 0.000 0.361 66 R C 1.208 177.296 176.300 -0.354 0.000 1.072 66 R CA -0.115 55.809 56.100 -0.293 0.000 1.089 66 R CB 0.557 30.687 30.300 -0.283 0.000 1.343 66 R HN 0.136 nan 8.270 nan 0.000 0.571 67 E N 0.790 120.756 120.200 -0.389 0.000 2.106 67 E HA -0.049 4.300 4.350 -0.002 0.000 0.192 67 E C 0.286 176.708 176.600 -0.296 0.000 0.984 67 E CA 0.816 56.990 56.400 -0.377 0.000 0.806 67 E CB 0.298 29.773 29.700 -0.376 0.000 0.750 67 E HN 0.092 nan 8.360 nan 0.000 0.458 68 R N 1.264 121.636 120.500 -0.213 0.000 2.441 68 R HA 0.327 4.666 4.340 -0.002 0.000 0.284 68 R C 0.488 176.782 176.300 -0.011 0.000 1.070 68 R CA -0.103 55.948 56.100 -0.082 0.000 1.047 68 R CB 0.433 30.682 30.300 -0.085 0.000 1.016 68 R HN 0.182 nan 8.270 nan 0.000 0.477 69 I N -1.226 119.395 120.570 0.085 0.000 3.002 69 I HA 0.600 4.769 4.170 -0.002 0.000 0.310 69 I C -2.315 173.822 176.117 0.034 0.000 1.087 69 I CA -3.011 58.323 61.300 0.058 0.000 1.017 69 I CB 1.897 39.965 38.000 0.113 0.000 1.226 69 I HN 0.239 nan 8.210 nan 0.000 0.443 70 P HA 0.138 nan 4.420 nan 0.000 0.268 70 P C -0.914 176.403 177.300 0.027 0.000 1.205 70 P CA -0.145 62.958 63.100 0.004 0.000 0.771 70 P CB 0.475 32.161 31.700 -0.023 0.000 0.858 71 E N 2.503 122.731 120.200 0.046 0.000 2.376 71 E HA 0.214 4.563 4.350 -0.002 0.000 0.254 71 E C -0.455 176.172 176.600 0.045 0.000 1.213 71 E CA -0.865 55.567 56.400 0.053 0.000 0.945 71 E CB 0.588 30.324 29.700 0.060 0.000 1.057 71 E HN 0.256 nan 8.360 nan 0.000 0.479 72 R N 0.425 120.952 120.500 0.045 0.000 2.537 72 R HA -0.008 4.331 4.340 -0.002 0.000 0.280 72 R C 1.039 177.354 176.300 0.025 0.000 1.058 72 R CA -0.022 56.098 56.100 0.034 0.000 1.057 72 R CB 0.841 31.170 30.300 0.048 0.000 0.973 72 R HN 0.527 nan 8.270 nan 0.000 0.438 73 V N 4.002 123.919 119.914 0.005 0.000 2.568 73 V HA -0.145 3.974 4.120 -0.002 0.000 0.253 73 V C 0.668 176.764 176.094 0.004 0.000 1.072 73 V CA 1.917 64.218 62.300 0.002 0.000 1.084 73 V CB 0.071 31.884 31.823 -0.017 0.000 0.676 73 V HN 0.568 nan 8.190 nan 0.000 0.469 77 K N 1.513 121.979 120.400 0.110 0.000 2.262 77 K HA 0.580 4.899 4.320 -0.002 0.000 0.282 77 K C 0.126 176.828 176.600 0.170 0.000 1.066 77 K CA 0.918 57.286 56.287 0.136 0.000 0.901 77 K CB 0.609 33.177 32.500 0.113 0.000 1.089 77 K HN 0.780 nan 8.250 nan 0.000 0.476 78 G N 1.221 110.152 108.800 0.218 0.000 2.645 78 G HA2 0.761 4.720 3.960 -0.002 0.000 0.292 78 G HA3 0.761 4.720 3.960 -0.002 0.000 0.292 78 G C -1.741 173.352 174.900 0.321 0.000 1.415 78 G CA -0.463 44.772 45.100 0.224 0.000 0.785 78 G HN 0.686 nan 8.290 nan 0.000 0.483 79 A N -1.383 121.588 122.820 0.252 0.000 2.475 79 A HA 0.976 5.295 4.320 -0.002 0.000 0.301 79 A C -0.060 177.625 177.584 0.169 0.000 1.059 79 A CA -0.015 52.221 52.037 0.333 0.000 0.710 79 A CB 1.897 21.142 19.000 0.409 0.000 1.288 79 A HN 1.989 nan 8.150 nan 0.000 0.408 80 G N -0.759 108.125 108.800 0.141 0.000 2.574 80 G HA2 0.899 4.858 3.960 -0.002 0.000 0.299 80 G HA3 0.899 4.858 3.960 -0.002 0.000 0.299 80 G C -0.661 174.209 174.900 -0.051 0.000 1.298 80 G CA -0.021 45.028 45.100 -0.084 0.000 0.952 80 G HN 1.957 nan 8.290 nan 0.000 0.477 81 A N -0.284 122.341 122.820 -0.324 0.000 2.599 81 A HA 0.887 5.206 4.320 -0.002 0.000 0.290 81 A C -1.911 175.337 177.584 -0.559 0.000 1.101 81 A CA -0.698 51.232 52.037 -0.178 0.000 0.674 81 A CB 1.127 20.171 19.000 0.074 0.000 1.277 81 A HN 0.739 nan 8.150 nan 0.000 0.419 82 F N -0.779 119.185 119.950 0.024 0.000 2.620 82 F HA 0.874 5.400 4.527 -0.002 0.000 0.320 82 F C 0.952 176.753 175.800 0.002 0.000 1.069 82 F CA 0.422 58.431 58.000 0.016 0.000 0.953 82 F CB 2.429 41.444 39.000 0.026 0.000 1.322 82 F HN 1.188 nan 8.300 nan 0.000 0.479 83 G N 0.075 109.000 108.800 0.208 0.000 2.623 83 G HA2 0.426 4.385 3.960 -0.002 0.000 0.085 83 G HA3 0.426 4.385 3.960 -0.002 0.000 0.085 83 G C -1.980 173.052 174.900 0.219 0.000 1.116 83 G CA -0.001 45.175 45.100 0.127 0.000 1.200 83 G HN 0.960 nan 8.290 nan 0.000 0.556 84 Y N -1.510 118.829 120.300 0.064 0.000 2.656 84 Y HA 0.798 5.347 4.550 -0.002 0.000 0.334 84 Y C -1.885 174.086 175.900 0.118 0.000 1.179 84 Y CA -2.124 56.024 58.100 0.081 0.000 1.050 84 Y CB 1.412 39.904 38.460 0.054 0.000 1.308 84 Y HN 0.878 nan 8.280 nan 0.000 0.456 85 F N 2.124 122.190 119.950 0.195 0.000 2.467 85 F HA 0.650 5.176 4.527 -0.002 0.000 0.336 85 F C -0.831 175.126 175.800 0.261 0.000 1.123 85 F CA -0.688 57.389 58.000 0.129 0.000 0.964 85 F CB 1.743 40.826 39.000 0.138 0.000 1.136 85 F HN 0.773 nan 8.300 nan 0.000 0.447 86 E N 5.255 125.086 120.200 -0.615 0.000 2.187 86 E HA 0.531 4.880 4.350 -0.002 0.000 0.268 86 E C -1.634 174.504 176.600 -0.771 0.000 0.896 86 E CA -0.941 55.172 56.400 -0.479 0.000 0.766 86 E CB 1.941 31.625 29.700 -0.026 0.000 1.142 86 E HN 0.564 nan 8.360 nan 0.000 0.408 87 V N 4.263 123.884 119.914 -0.489 0.000 2.488 87 V HA 0.091 4.210 4.120 -0.002 0.000 0.277 87 V C 1.211 177.257 176.094 -0.081 0.000 1.046 87 V CA 0.543 62.717 62.300 -0.210 0.000 0.986 87 V CB 0.966 32.781 31.823 -0.014 0.000 0.989 87 V HN 0.983 nan 8.190 nan 0.000 0.475 88 T N 0.717 115.280 114.554 0.015 0.000 3.000 88 T HA 0.214 4.563 4.350 -0.002 0.000 0.248 88 T C 0.502 175.109 174.700 -0.155 0.000 1.034 88 T CA 0.202 62.289 62.100 -0.022 0.000 1.060 88 T CB 0.101 69.007 68.868 0.063 0.000 0.983 88 T HN 0.639 nan 8.240 nan 0.000 0.482 89 H N 0.425 119.528 119.070 0.054 0.000 2.771 89 H HA 0.615 5.170 4.556 -0.002 0.000 0.367 89 H C -1.200 174.175 175.328 0.079 0.000 1.172 89 H CA -1.030 55.059 56.048 0.069 0.000 1.186 89 H CB 1.293 31.104 29.762 0.082 0.000 1.790 89 H HN 0.062 nan 8.280 nan 0.000 0.556 90 D N 2.112 122.626 120.400 0.190 0.000 2.396 90 D HA 0.111 4.750 4.640 -0.002 0.000 0.225 90 D C 0.281 176.652 176.300 0.118 0.000 1.121 90 D CA -0.193 53.885 54.000 0.130 0.000 0.853 90 D CB 0.524 41.375 40.800 0.085 0.000 1.043 90 D HN 0.649 nan 8.370 nan 0.000 0.500 91 I N 1.218 121.854 120.570 0.110 0.000 3.856 91 I HA 0.133 4.302 4.170 -0.002 0.000 0.330 91 I C 1.532 177.694 176.117 0.074 0.000 1.546 91 I CA -0.485 60.886 61.300 0.119 0.000 1.132 91 I CB 0.309 38.396 38.000 0.145 0.000 1.157 91 I HN 0.087 nan 8.210 nan 0.000 0.440 92 T N -0.925 113.660 114.554 0.053 0.000 2.977 92 T HA -0.162 4.187 4.350 -0.002 0.000 0.271 92 T C 1.656 176.344 174.700 -0.018 0.000 1.105 92 T CA 1.501 63.632 62.100 0.052 0.000 1.116 92 T CB -0.397 68.504 68.868 0.056 0.000 0.878 92 T HN 0.717 nan 8.240 nan 0.000 0.509 93 K N -0.151 120.165 120.400 -0.139 0.000 2.366 93 K HA -0.023 4.296 4.320 -0.002 0.000 0.198 93 K C 1.379 177.833 176.600 -0.243 0.000 1.044 93 K CA 0.752 56.894 56.287 -0.241 0.000 0.973 93 K CB -0.338 31.927 32.500 -0.391 0.000 0.767 93 K HN 0.513 nan 8.250 nan 0.000 0.475 94 Y N 0.528 120.833 120.300 0.008 0.000 2.464 94 Y HA 0.159 4.708 4.550 -0.002 0.000 0.288 94 Y C 1.121 177.024 175.900 0.004 0.000 1.133 94 Y CA -0.318 57.782 58.100 -0.000 0.000 1.223 94 Y CB 0.972 39.433 38.460 0.001 0.000 1.187 94 Y HN -0.008 nan 8.280 nan 0.000 0.539 95 S N 0.112 115.927 115.700 0.193 0.000 2.547 95 S HA 0.260 4.729 4.470 -0.002 0.000 0.281 95 S C -0.022 174.668 174.600 0.149 0.000 1.118 95 S CA -0.901 57.397 58.200 0.162 0.000 0.947 95 S CB 1.131 64.473 63.200 0.237 0.000 1.053 95 S HN 0.367 nan 8.310 nan 0.000 0.482 96 K N 2.657 123.107 120.400 0.084 0.000 2.404 96 K HA 0.472 4.791 4.320 -0.002 0.000 0.194 96 K C 0.636 177.249 176.600 0.022 0.000 1.023 96 K CA -0.018 56.301 56.287 0.054 0.000 1.094 96 K CB 0.069 32.582 32.500 0.021 0.000 0.841 96 K HN 0.513 nan 8.250 nan 0.000 0.523 97 A N 2.299 125.120 122.820 0.001 0.000 2.567 97 A HA -0.012 4.307 4.320 -0.002 0.000 0.240 97 A C 0.690 178.160 177.584 -0.190 0.000 1.053 97 A CA -0.027 51.901 52.037 -0.181 0.000 0.755 97 A CB 0.242 18.984 19.000 -0.429 0.000 0.978 97 A HN 0.392 nan 8.150 nan 0.000 0.507 98 K N 1.979 122.261 120.400 -0.197 0.000 2.152 98 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 98 K C 1.676 178.164 176.600 -0.187 0.000 1.048 98 K CA 1.345 57.551 56.287 -0.135 0.000 0.933 98 K CB -0.255 32.183 32.500 -0.104 0.000 0.721 98 K HN 0.579 nan 8.250 nan 0.000 0.447 99 V N 0.741 120.418 119.914 -0.395 0.000 2.867 99 V HA -0.190 3.929 4.120 -0.002 0.000 0.260 99 V C 0.809 176.739 176.094 -0.273 0.000 1.099 99 V CA 1.639 63.686 62.300 -0.421 0.000 1.122 99 V CB -0.295 31.093 31.823 -0.726 0.000 0.708 99 V HN 0.181 nan 8.190 nan 0.000 0.490 100 F N 0.239 120.186 119.950 -0.004 0.000 2.682 100 F HA 0.247 4.773 4.527 -0.002 0.000 0.308 100 F C 1.988 177.802 175.800 0.023 0.000 1.093 100 F CA -0.101 57.932 58.000 0.055 0.000 1.244 100 F CB -0.608 38.428 39.000 0.059 0.000 1.052 100 F HN 0.347 nan 8.300 nan 0.000 0.573 101 E N 1.817 122.093 120.200 0.127 0.000 2.169 101 E HA -0.254 4.095 4.350 -0.002 0.000 0.202 101 E C -0.074 176.641 176.600 0.191 0.000 1.016 101 E CA 2.082 58.560 56.400 0.131 0.000 0.817 101 E CB -0.772 28.995 29.700 0.111 0.000 0.736 101 E HN 0.618 nan 8.360 nan 0.000 0.462 102 H N -2.420 116.706 119.070 0.094 0.000 3.079 102 H HA 0.429 4.984 4.556 -0.002 0.000 0.356 102 H C -0.885 174.478 175.328 0.059 0.000 1.221 102 H CA -1.022 55.065 56.048 0.065 0.000 1.185 102 H CB 0.390 30.172 29.762 0.034 0.000 1.882 102 H HN -0.020 nan 8.280 nan 0.000 0.543 103 I N 2.567 123.238 120.570 0.170 0.000 2.752 103 I HA 0.188 4.357 4.170 -0.002 0.000 0.289 103 I C 1.351 177.538 176.117 0.117 0.000 1.197 103 I CA 1.797 63.148 61.300 0.086 0.000 1.432 103 I CB 0.403 38.435 38.000 0.055 0.000 1.359 103 I HN 1.149 nan 8.210 nan 0.000 0.571 104 G N 4.762 113.566 108.800 0.006 0.000 2.213 104 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.236 104 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.236 104 G C 0.433 175.302 174.900 -0.052 0.000 0.991 104 G CA -0.077 45.029 45.100 0.010 0.000 0.629 104 G HN 0.631 nan 8.290 nan 0.000 0.517 105 K N 1.452 121.709 120.400 -0.238 0.000 2.416 105 K HA 0.397 4.716 4.320 -0.002 0.000 0.283 105 K C 0.101 176.606 176.600 -0.159 0.000 1.037 105 K CA 0.121 56.208 56.287 -0.333 0.000 0.995 105 K CB 0.176 32.235 32.500 -0.734 0.000 0.938 105 K HN 0.238 nan 8.250 nan 0.000 0.475 106 K N 2.724 123.074 120.400 -0.083 0.000 2.182 106 K HA 0.274 4.593 4.320 -0.002 0.000 0.262 106 K C -0.988 175.650 176.600 0.063 0.000 0.957 106 K CA -0.692 55.581 56.287 -0.023 0.000 0.842 106 K CB 2.083 34.500 32.500 -0.138 0.000 1.099 106 K HN 0.521 nan 8.250 nan 0.000 0.438 107 T N 3.788 118.460 114.554 0.198 0.000 2.848 107 T HA 0.335 4.684 4.350 -0.002 0.000 0.285 107 T C -2.681 172.185 174.700 0.276 0.000 0.995 107 T CA -1.785 60.452 62.100 0.228 0.000 0.970 107 T CB 1.862 70.917 68.868 0.312 0.000 0.976 107 T HN 0.244 nan 8.240 nan 0.000 0.441 108 P HA 0.379 nan 4.420 nan 0.000 0.271 108 P C -0.604 176.905 177.300 0.349 0.000 1.216 108 P CA -0.393 62.880 63.100 0.289 0.000 0.776 108 P CB 0.337 32.183 31.700 0.244 0.000 0.881 109 I N -0.971 119.754 120.570 0.258 0.000 3.042 109 I HA 0.938 5.107 4.170 -0.002 0.000 0.310 109 I C -1.367 174.852 176.117 0.170 0.000 1.117 109 I CA -1.571 59.750 61.300 0.035 0.000 1.003 109 I CB 2.581 40.370 38.000 -0.351 0.000 1.228 109 I HN 0.248 nan 8.210 nan 0.000 0.443 110 A N 3.105 125.907 122.820 -0.030 0.000 2.422 110 A HA 0.855 5.174 4.320 -0.002 0.000 0.302 110 A C -1.211 176.207 177.584 -0.277 0.000 1.041 110 A CA -0.581 51.384 52.037 -0.121 0.000 0.708 110 A CB 1.817 20.889 19.000 0.121 0.000 1.257 110 A HN 0.585 nan 8.150 nan 0.000 0.414 111 V N 1.425 121.058 119.914 -0.468 0.000 2.962 111 V HA 0.747 4.866 4.120 -0.002 0.000 0.313 111 V C -0.176 175.597 176.094 -0.535 0.000 1.099 111 V CA -0.714 61.292 62.300 -0.490 0.000 0.971 111 V CB 2.196 33.642 31.823 -0.630 0.000 1.028 111 V HN 0.990 nan 8.190 nan 0.000 0.430 112 R N 2.024 122.167 120.500 -0.596 0.000 2.533 112 R HA 0.638 4.977 4.340 -0.002 0.000 0.288 112 R C -1.986 173.917 176.300 -0.662 0.000 1.039 112 R CA -0.398 55.424 56.100 -0.463 0.000 0.909 112 R CB 1.426 31.692 30.300 -0.057 0.000 1.195 112 R HN 0.562 nan 8.270 nan 0.000 0.438 113 F N 1.835 121.552 119.950 -0.390 0.000 2.432 113 F HA 0.632 5.158 4.527 -0.002 0.000 0.329 113 F C 0.479 176.078 175.800 -0.335 0.000 1.076 113 F CA -0.217 57.449 58.000 -0.557 0.000 1.018 113 F CB 2.220 40.466 39.000 -1.258 0.000 1.201 113 F HN 0.662 nan 8.300 nan 0.000 0.489 114 S N -1.116 114.603 115.700 0.031 0.000 2.636 114 S HA 0.631 5.100 4.470 -0.002 0.000 0.266 114 S C -0.736 173.970 174.600 0.178 0.000 1.147 114 S CA -0.840 57.433 58.200 0.122 0.000 0.815 114 S CB 1.266 64.523 63.200 0.095 0.000 1.119 114 S HN 0.734 nan 8.310 nan 0.000 0.470 115 T N -1.512 113.144 114.554 0.170 0.000 2.893 115 T HA 0.769 5.118 4.350 -0.002 0.000 0.281 115 T C 0.773 175.555 174.700 0.138 0.000 1.027 115 T CA -0.094 62.099 62.100 0.156 0.000 0.953 115 T CB 0.514 69.458 68.868 0.127 0.000 1.434 115 T HN 0.716 nan 8.240 nan 0.000 0.597 116 V N -0.327 119.658 119.914 0.118 0.000 3.001 116 V HA 0.342 4.461 4.120 -0.002 0.000 0.228 116 V C 2.809 178.919 176.094 0.027 0.000 1.204 116 V CA 0.683 63.047 62.300 0.107 0.000 1.247 116 V CB -0.988 30.935 31.823 0.167 0.000 1.093 116 V HN 1.000 nan 8.190 nan 0.000 0.504 117 A N 0.725 123.529 122.820 -0.027 0.000 1.930 117 A HA 0.259 4.578 4.320 -0.002 0.000 0.215 117 A C 1.623 179.166 177.584 -0.068 0.000 1.176 117 A CA 1.166 53.145 52.037 -0.098 0.000 0.632 117 A CB -1.053 17.849 19.000 -0.162 0.000 0.819 117 A HN 0.592 nan 8.150 nan 0.000 0.445 118 G N 0.223 109.004 108.800 -0.031 0.000 2.491 118 G HA2 0.399 4.358 3.960 -0.002 0.000 0.238 118 G HA3 0.399 4.358 3.960 -0.002 0.000 0.238 118 G C -0.217 174.684 174.900 0.002 0.000 1.277 118 G CA -0.213 44.876 45.100 -0.018 0.000 0.851 118 G HN 0.473 nan 8.290 nan 0.000 0.573 119 E N 0.095 120.294 120.200 -0.001 0.000 2.622 119 E HA 0.370 4.719 4.350 -0.002 0.000 0.255 119 E C 0.539 177.162 176.600 0.039 0.000 1.313 119 E CA -0.325 56.086 56.400 0.019 0.000 1.011 119 E CB 0.420 30.130 29.700 0.016 0.000 1.173 119 E HN 0.337 nan 8.360 nan 0.000 0.601 120 S N 0.045 115.775 115.700 0.051 0.000 2.533 120 S HA 0.387 4.856 4.470 -0.002 0.000 0.282 120 S C 0.968 175.594 174.600 0.043 0.000 1.304 120 S CA 0.558 58.795 58.200 0.062 0.000 1.063 120 S CB 0.324 63.568 63.200 0.074 0.000 0.881 120 S HN 0.766 nan 8.310 nan 0.000 0.493 121 G N 2.496 111.319 108.800 0.039 0.000 2.284 121 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.216 121 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.216 121 G C 0.370 175.286 174.900 0.027 0.000 1.009 121 G CA -0.054 45.061 45.100 0.027 0.000 0.625 121 G HN 1.098 nan 8.290 nan 0.000 0.501 122 S N 0.815 116.533 115.700 0.030 0.000 2.587 122 S HA 0.635 5.104 4.470 -0.002 0.000 0.260 122 S C 0.727 175.348 174.600 0.036 0.000 1.353 122 S CA 0.649 58.864 58.200 0.025 0.000 0.995 122 S CB 1.337 64.549 63.200 0.020 0.000 0.912 122 S HN 1.984 nan 8.310 nan 0.000 0.568 123 A N 0.448 123.286 122.820 0.031 0.000 2.316 123 A HA 0.417 4.736 4.320 -0.002 0.000 0.284 123 A C 0.693 178.311 177.584 0.056 0.000 1.115 123 A CA -0.640 51.420 52.037 0.039 0.000 0.812 123 A CB 0.031 19.043 19.000 0.021 0.000 1.064 123 A HN 0.851 nan 8.150 nan 0.000 0.489 124 D N 0.638 121.084 120.400 0.077 0.000 2.123 124 D HA -0.059 4.580 4.640 -0.002 0.000 0.200 124 D C 1.279 177.622 176.300 0.072 0.000 0.976 124 D CA 2.183 56.245 54.000 0.103 0.000 0.831 124 D CB -0.230 40.650 40.800 0.132 0.000 0.974 124 D HN 0.668 nan 8.370 nan 0.000 0.469 125 T N 0.094 114.664 114.554 0.028 0.000 3.945 125 T HA 0.404 4.753 4.350 -0.002 0.000 0.306 125 T C 0.191 174.878 174.700 -0.021 0.000 1.475 125 T CA -0.635 61.450 62.100 -0.024 0.000 1.177 125 T CB -0.669 68.118 68.868 -0.134 0.000 1.272 125 T HN -0.064 nan 8.240 nan 0.000 0.930 126 V N -0.366 119.550 119.914 0.003 0.000 2.962 126 V HA 0.641 4.760 4.120 -0.002 0.000 0.313 126 V C 0.060 176.148 176.094 -0.009 0.000 1.099 126 V CA -1.858 60.438 62.300 -0.007 0.000 0.971 126 V CB 1.858 33.679 31.823 -0.003 0.000 1.028 126 V HN 0.651 nan 8.190 nan 0.000 0.430 127 R N 1.908 122.383 120.500 -0.042 0.000 2.421 127 R HA 0.454 4.793 4.340 -0.002 0.000 0.305 127 R C -1.050 175.219 176.300 -0.051 0.000 1.039 127 R CA 0.627 56.682 56.100 -0.075 0.000 1.003 127 R CB -0.104 30.090 30.300 -0.176 0.000 0.959 127 R HN 0.997 nan 8.270 nan 0.000 0.427 128 D N 3.924 124.335 120.400 0.017 0.000 2.766 128 D HA 0.214 4.853 4.640 -0.002 0.000 0.244 128 D C -2.749 173.651 176.300 0.167 0.000 1.198 128 D CA -0.893 53.161 54.000 0.090 0.000 0.739 128 D CB 1.844 42.691 40.800 0.079 0.000 1.379 128 D HN 0.233 nan 8.370 nan 0.000 0.437 129 P HA 0.332 nan 4.420 nan 0.000 0.275 129 P C -0.672 176.779 177.300 0.250 0.000 1.270 129 P CA -0.497 62.771 63.100 0.281 0.000 0.791 129 P CB 0.662 32.577 31.700 0.357 0.000 1.089 130 R N -0.584 120.069 120.500 0.256 0.000 2.561 130 R HA 0.511 4.850 4.340 -0.002 0.000 0.297 130 R C 0.191 176.626 176.300 0.226 0.000 0.969 130 R CA -0.606 55.639 56.100 0.242 0.000 0.879 130 R CB 1.852 32.311 30.300 0.265 0.000 1.178 130 R HN 0.627 nan 8.270 nan 0.000 0.445 131 G N 1.448 110.357 108.800 0.182 0.000 2.415 131 G HA2 0.395 4.354 3.960 -0.002 0.000 0.269 131 G HA3 0.395 4.354 3.960 -0.002 0.000 0.269 131 G C -1.006 173.962 174.900 0.113 0.000 1.209 131 G CA 0.016 45.191 45.100 0.125 0.000 0.835 131 G HN 0.384 nan 8.290 nan 0.000 0.534 132 F N 2.460 122.327 119.950 -0.138 0.000 2.971 132 F HA 0.592 5.118 4.527 -0.001 0.000 0.373 132 F C 0.104 175.658 175.800 -0.409 0.000 1.288 132 F CA -1.841 56.001 58.000 -0.263 0.000 1.204 132 F CB 0.642 39.587 39.000 -0.091 0.000 1.852 132 F HN 0.654 nan 8.300 nan 0.000 0.624 133 A N 3.297 125.877 122.820 -0.400 0.000 2.309 133 A HA 0.779 5.098 4.320 -0.002 0.000 0.298 133 A C -1.142 175.883 177.584 -0.933 0.000 1.165 133 A CA -0.435 51.075 52.037 -0.878 0.000 0.821 133 A CB 0.941 18.936 19.000 -1.676 0.000 1.102 133 A HN 0.325 nan 8.150 nan 0.000 0.500 134 V N 2.789 122.236 119.914 -0.778 0.000 2.487 134 V HA 0.426 4.545 4.120 -0.002 0.000 0.298 134 V C -0.016 175.736 176.094 -0.569 0.000 1.028 134 V CA -0.724 61.147 62.300 -0.715 0.000 0.860 134 V CB 1.618 32.838 31.823 -1.006 0.000 0.991 134 V HN 0.917 nan 8.190 nan 0.000 0.427 135 K N 4.306 124.484 120.400 -0.371 0.000 2.293 135 K HA 0.576 4.895 4.320 -0.002 0.000 0.267 135 K C -1.623 174.603 176.600 -0.623 0.000 1.010 135 K CA -0.467 55.603 56.287 -0.360 0.000 0.875 135 K CB 0.751 33.041 32.500 -0.350 0.000 1.106 135 K HN 0.476 nan 8.250 nan 0.000 0.450 136 F N 4.163 123.810 119.950 -0.505 0.000 2.385 136 F HA 0.256 4.782 4.527 -0.001 0.000 0.360 136 F C -0.399 175.225 175.800 -0.294 0.000 1.122 136 F CA -0.677 57.120 58.000 -0.338 0.000 1.090 136 F CB 0.643 39.484 39.000 -0.265 0.000 1.150 136 F HN 0.413 nan 8.300 nan 0.000 0.472 137 Y N 1.842 122.158 120.300 0.027 0.000 2.632 137 Y HA 0.233 4.782 4.550 -0.002 0.000 0.336 137 Y C 1.084 176.913 175.900 -0.118 0.000 1.237 137 Y CA -0.767 57.263 58.100 -0.117 0.000 1.595 137 Y CB -0.294 37.967 38.460 -0.333 0.000 1.508 137 Y HN 0.580 nan 8.280 nan 0.000 0.480 138 T N -2.413 112.164 114.554 0.038 0.000 2.862 138 T HA 0.217 4.566 4.350 -0.002 0.000 0.276 138 T C 0.989 175.660 174.700 -0.049 0.000 0.974 138 T CA -0.699 61.393 62.100 -0.013 0.000 0.966 138 T CB 1.166 70.000 68.868 -0.056 0.000 1.072 138 T HN 0.502 nan 8.240 nan 0.000 0.538 139 E N -0.121 120.045 120.200 -0.056 0.000 2.274 139 E HA 0.027 4.376 4.350 -0.002 0.000 0.194 139 E C 0.584 177.152 176.600 -0.054 0.000 0.996 139 E CA 0.640 57.008 56.400 -0.054 0.000 0.840 139 E CB 0.003 29.679 29.700 -0.041 0.000 0.772 139 E HN 0.555 nan 8.360 nan 0.000 0.491 140 D N 0.322 120.682 120.400 -0.067 0.000 2.561 140 D HA 0.263 4.902 4.640 -0.002 0.000 0.232 140 D C 0.247 176.512 176.300 -0.058 0.000 1.198 140 D CA 0.518 54.478 54.000 -0.067 0.000 0.826 140 D CB 0.112 40.857 40.800 -0.092 0.000 0.992 140 D HN 0.179 nan 8.370 nan 0.000 0.490 141 G N 0.756 109.530 108.800 -0.043 0.000 2.712 141 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.683 141 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.683 141 G C -0.356 174.536 174.900 -0.014 0.000 1.320 141 G CA -1.069 44.016 45.100 -0.026 0.000 0.847 141 G HN 0.163 nan 8.290 nan 0.000 0.553 142 N N -0.462 118.233 118.700 -0.009 0.000 2.520 142 N HA 0.424 5.164 4.740 -0.002 0.000 0.273 142 N C -0.531 175.015 175.510 0.060 0.000 1.155 142 N CA 0.014 53.049 53.050 -0.026 0.000 0.967 142 N CB 0.943 39.370 38.487 -0.101 0.000 1.092 142 N HN 0.660 nan 8.380 nan 0.000 0.457 143 W N 2.990 124.203 121.300 -0.146 0.000 2.318 143 W HA 0.340 4.999 4.660 -0.001 0.000 0.315 143 W C -1.309 175.178 176.519 -0.053 0.000 1.033 143 W CA -0.969 56.271 57.345 -0.175 0.000 1.275 143 W CB 0.468 29.697 29.460 -0.386 0.000 1.250 143 W HN 0.327 nan 8.180 nan 0.000 0.421 144 D N 6.010 126.339 120.400 -0.119 0.000 2.329 144 D HA 0.172 4.811 4.640 -0.002 0.000 0.232 144 D C -0.889 175.150 176.300 -0.434 0.000 1.088 144 D CA -0.356 53.515 54.000 -0.215 0.000 0.835 144 D CB 1.843 42.646 40.800 0.006 0.000 1.078 144 D HN 0.325 nan 8.370 nan 0.000 0.495 145 L N 4.300 125.135 121.223 -0.646 0.000 2.321 145 L HA 0.215 4.554 4.340 -0.002 0.000 0.272 145 L C -0.749 175.867 176.870 -0.425 0.000 1.050 145 L CA -0.662 53.805 54.840 -0.621 0.000 0.893 145 L CB 1.028 42.555 42.059 -0.887 0.000 1.272 145 L HN 0.074 nan 8.230 nan 0.000 0.435 146 V N 5.719 125.460 119.914 -0.289 0.000 2.223 146 V HA 0.515 4.634 4.120 -0.002 0.000 0.249 146 V C 1.099 177.107 176.094 -0.144 0.000 1.233 146 V CA 0.094 62.224 62.300 -0.284 0.000 1.131 146 V CB -0.536 31.124 31.823 -0.271 0.000 1.298 146 V HN 0.797 nan 8.190 nan 0.000 0.498 147 G N 3.385 112.110 108.800 -0.125 0.000 2.671 147 G HA2 0.707 4.666 3.960 -0.002 0.000 0.275 147 G HA3 0.707 4.666 3.960 -0.002 0.000 0.275 147 G C -0.524 174.373 174.900 -0.005 0.000 1.368 147 G CA -0.521 44.555 45.100 -0.039 0.000 1.044 147 G HN 0.669 nan 8.290 nan 0.000 0.543 148 N N -2.726 115.980 118.700 0.009 0.000 3.243 148 N HA 0.065 4.804 4.740 -0.002 0.000 0.280 148 N C -0.121 175.478 175.510 0.149 0.000 1.545 148 N CA -0.448 52.667 53.050 0.109 0.000 0.854 148 N CB 0.270 38.828 38.487 0.120 0.000 1.612 148 N HN 0.562 nan 8.380 nan 0.000 0.577 149 N N -1.791 117.050 118.700 0.236 0.000 2.434 149 N HA 0.022 4.761 4.740 -0.002 0.000 0.196 149 N C -0.501 175.208 175.510 0.331 0.000 1.183 149 N CA -0.140 53.110 53.050 0.334 0.000 0.849 149 N CB 0.221 38.925 38.487 0.363 0.000 0.992 149 N HN 0.593 nan 8.380 nan 0.000 0.460 150 T N -0.013 114.540 114.554 -0.003 0.000 2.909 150 T HA 0.315 4.664 4.350 -0.002 0.000 0.299 150 T C -2.344 171.839 174.700 -0.861 0.000 1.073 150 T CA -2.051 59.615 62.100 -0.723 0.000 0.999 150 T CB 2.032 70.354 68.868 -0.911 0.000 1.098 150 T HN -0.139 nan 8.240 nan 0.000 0.477 151 P HA 0.191 nan 4.420 nan 0.000 0.236 151 P C 0.497 177.392 177.300 -0.675 0.000 1.177 151 P CA 0.275 62.749 63.100 -1.044 0.000 0.773 151 P CB -0.060 30.994 31.700 -1.077 0.000 0.878 152 I N -5.695 114.466 120.570 -0.681 0.000 3.445 152 I HA 0.671 4.840 4.170 -0.002 0.000 0.303 152 I C -0.918 174.998 176.117 -0.335 0.000 1.129 152 I CA -1.652 59.344 61.300 -0.506 0.000 0.989 152 I CB 1.813 39.436 38.000 -0.629 0.000 1.314 152 I HN -0.289 nan 8.210 nan 0.000 0.488 153 F N -0.549 119.137 119.950 -0.440 0.000 2.675 153 F HA 0.491 5.017 4.527 -0.002 0.000 0.324 153 F C -0.105 175.479 175.800 -0.359 0.000 1.106 153 F CA -0.774 57.007 58.000 -0.365 0.000 0.970 153 F CB 1.951 40.878 39.000 -0.121 0.000 1.385 153 F HN 0.409 nan 8.300 nan 0.000 0.489 154 F N 2.137 121.564 119.950 -0.871 0.000 2.259 154 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 154 F C 0.713 176.332 175.800 -0.302 0.000 1.088 154 F CA 0.740 58.351 58.000 -0.647 0.000 1.358 154 F CB -0.310 38.096 39.000 -0.991 0.000 1.040 154 F HN 0.105 nan 8.300 nan 0.000 0.505 155 I N -1.714 118.929 120.570 0.122 0.000 3.002 155 I HA 0.496 4.665 4.170 -0.002 0.000 0.310 155 I C 0.635 176.889 176.117 0.228 0.000 1.087 155 I CA -1.120 60.296 61.300 0.192 0.000 1.017 155 I CB 2.340 40.504 38.000 0.272 0.000 1.226 155 I HN -0.040 nan 8.210 nan 0.000 0.443 156 R N 0.144 120.740 120.500 0.160 0.000 2.476 156 R HA 0.383 4.722 4.340 -0.002 0.000 0.276 156 R C -0.617 175.761 176.300 0.130 0.000 0.941 156 R CA -0.284 55.895 56.100 0.133 0.000 1.088 156 R CB 0.414 30.767 30.300 0.088 0.000 1.216 156 R HN 0.709 nan 8.270 nan 0.000 0.533 157 D N 1.558 122.051 120.400 0.155 0.000 2.757 157 D HA 0.194 4.833 4.640 -0.002 0.000 0.249 157 D C -1.897 174.506 176.300 0.172 0.000 1.168 157 D CA -2.217 51.865 54.000 0.135 0.000 0.870 157 D CB 2.661 43.532 40.800 0.119 0.000 1.411 157 D HN -0.174 nan 8.370 nan 0.000 0.525 158 P HA -0.102 nan 4.420 nan 0.000 0.219 158 P C 1.730 179.138 177.300 0.180 0.000 1.146 158 P CA 0.426 63.613 63.100 0.144 0.000 0.808 158 P CB 0.630 32.367 31.700 0.062 0.000 0.779 159 I N -1.176 119.478 120.570 0.141 0.000 3.083 159 I HA -0.140 4.029 4.170 -0.002 0.000 0.273 159 I C 1.658 177.871 176.117 0.161 0.000 1.297 159 I CA 0.697 62.073 61.300 0.126 0.000 1.452 159 I CB -0.060 37.991 38.000 0.085 0.000 1.078 159 I HN -0.138 nan 8.210 nan 0.000 0.484 160 L N -1.118 120.241 121.223 0.227 0.000 2.585 160 L HA 0.034 4.373 4.340 -0.002 0.000 0.226 160 L C 1.707 178.758 176.870 0.302 0.000 1.113 160 L CA 0.269 55.276 54.840 0.278 0.000 0.876 160 L CB -0.280 41.991 42.059 0.354 0.000 1.072 160 L HN 0.141 nan 8.230 nan 0.000 0.468 161 F N 1.953 122.004 119.950 0.169 0.000 2.102 161 F HA -0.137 4.389 4.527 -0.002 0.000 0.298 161 F C -0.510 175.302 175.800 0.020 0.000 1.105 161 F CA 1.620 59.732 58.000 0.186 0.000 1.239 161 F CB -0.914 38.184 39.000 0.164 0.000 0.991 161 F HN 0.098 nan 8.300 nan 0.000 0.474 162 P HA -0.146 nan 4.420 nan 0.000 0.215 162 P C 1.828 178.740 177.300 -0.647 0.000 1.153 162 P CA 2.168 65.065 63.100 -0.338 0.000 0.853 162 P CB -0.040 31.530 31.700 -0.216 0.000 0.788 163 S N -1.332 114.134 115.700 -0.389 0.000 2.368 163 S HA -0.161 4.308 4.470 -0.002 0.000 0.225 163 S C 1.640 175.833 174.600 -0.678 0.000 1.030 163 S CA 1.022 58.990 58.200 -0.388 0.000 0.999 163 S CB -1.200 61.942 63.200 -0.097 0.000 0.844 163 S HN 0.180 nan 8.310 nan 0.000 0.459 164 F N 2.283 121.670 119.950 -0.938 0.000 2.069 164 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 164 F C 1.920 177.201 175.800 -0.864 0.000 1.113 164 F CA 1.278 58.528 58.000 -1.250 0.000 1.214 164 F CB -0.158 38.441 39.000 -0.668 0.000 0.978 164 F HN 0.082 nan 8.300 nan 0.000 0.474 165 I N 0.767 120.700 120.570 -1.062 0.000 2.163 165 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 165 I C 2.413 178.166 176.117 -0.606 0.000 1.085 165 I CA 1.837 62.560 61.300 -0.961 0.000 1.347 165 I CB -1.867 35.667 38.000 -0.778 0.000 1.044 165 I HN 0.363 nan 8.210 nan 0.000 0.408 166 H N 0.438 119.181 119.070 -0.545 0.000 2.319 166 H HA -0.161 4.394 4.556 -0.002 0.000 0.299 166 H C 2.482 177.545 175.328 -0.442 0.000 1.092 166 H CA 1.658 57.468 56.048 -0.396 0.000 1.302 166 H CB 0.111 29.700 29.762 -0.288 0.000 1.373 166 H HN 0.397 nan 8.280 nan 0.000 0.497 167 S N 0.500 115.937 115.700 -0.438 0.000 2.419 167 S HA -0.149 4.320 4.470 -0.002 0.000 0.233 167 S C 1.853 176.119 174.600 -0.557 0.000 1.016 167 S CA 0.897 58.811 58.200 -0.477 0.000 0.974 167 S CB 0.039 62.882 63.200 -0.595 0.000 0.786 167 S HN 0.366 nan 8.310 nan 0.000 0.492 168 Q N 0.778 120.143 119.800 -0.726 0.000 2.389 168 Q HA 0.287 4.626 4.340 -0.002 0.000 0.204 168 Q C 0.772 176.513 176.000 -0.430 0.000 0.944 168 Q CA 0.632 56.026 55.803 -0.682 0.000 0.908 168 Q CB 0.141 28.322 28.738 -0.930 0.000 1.002 168 Q HN 0.661 nan 8.270 nan 0.000 0.493 169 K N 0.096 120.278 120.400 -0.364 0.000 2.580 169 K HA 0.370 4.689 4.320 -0.002 0.000 0.287 169 K C 0.098 176.557 176.600 -0.235 0.000 1.005 169 K CA -0.734 55.393 56.287 -0.267 0.000 1.200 169 K CB 0.607 32.969 32.500 -0.231 0.000 1.568 169 K HN -0.136 nan 8.250 nan 0.000 0.685 170 R N 1.797 122.155 120.500 -0.236 0.000 2.490 170 R HA 0.091 4.430 4.340 -0.002 0.000 0.278 170 R C 0.141 176.341 176.300 -0.167 0.000 1.069 170 R CA -0.515 55.444 56.100 -0.235 0.000 1.080 170 R CB 0.281 30.340 30.300 -0.402 0.000 1.030 170 R HN 0.471 nan 8.270 nan 0.000 0.491 171 N N 3.928 122.556 118.700 -0.120 0.000 2.454 171 N HA -0.030 4.709 4.740 -0.002 0.000 0.260 171 N C -1.493 173.987 175.510 -0.050 0.000 1.218 171 N CA -1.102 51.900 53.050 -0.079 0.000 0.904 171 N CB 0.956 39.414 38.487 -0.048 0.000 1.065 171 N HN 0.376 nan 8.380 nan 0.000 0.462 172 P HA -0.192 nan 4.420 nan 0.000 0.218 172 P C 0.930 178.221 177.300 -0.015 0.000 1.148 172 P CA 1.484 64.552 63.100 -0.052 0.000 0.822 172 P CB 0.401 32.052 31.700 -0.080 0.000 0.784 173 Q N 0.050 119.844 119.800 -0.010 0.000 2.200 173 Q HA -0.041 4.298 4.340 -0.002 0.000 0.197 173 Q C 2.158 178.168 176.000 0.016 0.000 0.953 173 Q CA 1.720 57.522 55.803 -0.003 0.000 0.851 173 Q CB -0.247 28.487 28.738 -0.007 0.000 0.938 173 Q HN 0.223 nan 8.270 nan 0.000 0.488 174 T N -3.303 111.266 114.554 0.024 0.000 3.014 174 T HA -0.056 4.293 4.350 -0.002 0.000 0.263 174 T C 0.360 175.125 174.700 0.109 0.000 1.078 174 T CA 0.987 63.111 62.100 0.041 0.000 1.135 174 T CB -0.167 68.713 68.868 0.019 0.000 0.895 174 T HN 0.616 nan 8.240 nan 0.000 0.480 175 H N -0.079 118.964 119.070 -0.044 0.000 2.969 175 H HA -0.092 4.463 4.556 -0.002 0.000 0.269 175 H C -0.725 174.578 175.328 -0.042 0.000 1.230 175 H CA 0.403 56.422 56.048 -0.048 0.000 1.123 175 H CB -2.225 27.513 29.762 -0.040 0.000 1.289 175 H HN 0.544 nan 8.280 nan 0.000 0.364 176 L N 0.155 121.343 121.223 -0.060 0.000 2.322 176 L HA 0.444 4.783 4.340 -0.002 0.000 0.269 176 L C 0.631 177.441 176.870 -0.100 0.000 1.012 176 L CA -1.390 53.404 54.840 -0.076 0.000 0.815 176 L CB 1.107 43.150 42.059 -0.025 0.000 1.295 176 L HN -0.108 nan 8.230 nan 0.000 0.438 177 K N 1.419 121.768 120.400 -0.084 0.000 2.382 177 K HA 0.112 4.431 4.320 -0.002 0.000 0.275 177 K C -0.769 175.806 176.600 -0.041 0.000 1.009 177 K CA 0.103 56.348 56.287 -0.071 0.000 0.970 177 K CB 0.446 32.928 32.500 -0.031 0.000 0.934 177 K HN 0.430 nan 8.250 nan 0.000 0.479 178 D N 3.753 124.124 120.400 -0.049 0.000 2.421 178 D HA 0.183 4.822 4.640 -0.002 0.000 0.254 178 D C -1.837 174.450 176.300 -0.021 0.000 1.238 178 D CA -1.934 52.044 54.000 -0.036 0.000 0.919 178 D CB 1.478 42.245 40.800 -0.054 0.000 1.152 178 D HN 0.078 nan 8.370 nan 0.000 0.552 179 P HA -0.073 nan 4.420 nan 0.000 0.222 179 P C 0.672 178.011 177.300 0.065 0.000 1.147 179 P CA 0.554 63.660 63.100 0.009 0.000 0.790 179 P CB 0.834 32.426 31.700 -0.178 0.000 0.780 180 D N -0.714 119.694 120.400 0.014 0.000 2.123 180 D HA -0.046 4.593 4.640 -0.002 0.000 0.200 180 D C 2.149 178.460 176.300 0.018 0.000 0.976 180 D CA 1.077 55.087 54.000 0.017 0.000 0.831 180 D CB -0.541 40.269 40.800 0.016 0.000 0.974 180 D HN 0.137 nan 8.370 nan 0.000 0.469 181 M N -0.221 119.365 119.600 -0.022 0.000 2.067 181 M HA -0.149 4.330 4.480 -0.002 0.000 0.260 181 M C 2.283 178.502 176.300 -0.135 0.000 1.069 181 M CA 0.914 56.175 55.300 -0.065 0.000 1.117 181 M CB -0.210 32.321 32.600 -0.114 0.000 1.334 181 M HN -0.104 nan 8.290 nan 0.000 0.407 182 V N -0.803 118.979 119.914 -0.220 0.000 2.231 182 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 182 V C 1.740 177.513 176.094 -0.534 0.000 1.054 182 V CA 2.232 64.221 62.300 -0.518 0.000 1.015 182 V CB -0.806 30.751 31.823 -0.443 0.000 0.638 182 V HN 0.595 nan 8.190 nan 0.000 0.444 183 W N -0.289 120.993 121.300 -0.030 0.000 2.770 183 W HA 0.018 4.677 4.660 -0.002 0.000 0.256 183 W C 2.188 178.733 176.519 0.044 0.000 1.291 183 W CA 0.780 58.182 57.345 0.095 0.000 1.396 183 W CB -0.234 29.274 29.460 0.081 0.000 1.114 183 W HN 0.305 nan 8.180 nan 0.000 0.637 184 D N -0.304 120.190 120.400 0.156 0.000 2.149 184 D HA -0.213 4.426 4.640 -0.002 0.000 0.201 184 D C 1.806 178.189 176.300 0.139 0.000 0.972 184 D CA 1.101 55.164 54.000 0.105 0.000 0.835 184 D CB -0.333 40.520 40.800 0.089 0.000 0.966 184 D HN 0.123 nan 8.370 nan 0.000 0.476 185 F N -0.460 119.475 119.950 -0.024 0.000 2.098 185 F HA -0.083 4.443 4.527 -0.001 0.000 0.294 185 F C 1.840 177.696 175.800 0.093 0.000 1.107 185 F CA 1.160 59.150 58.000 -0.017 0.000 1.234 185 F CB -0.198 38.728 39.000 -0.123 0.000 1.002 185 F HN -0.011 nan 8.300 nan 0.000 0.472 186 W N 1.099 122.422 121.300 0.039 0.000 2.338 186 W HA -0.179 4.480 4.660 -0.002 0.000 0.304 186 W C 3.089 179.555 176.519 -0.088 0.000 1.212 186 W CA 1.810 59.102 57.345 -0.088 0.000 1.264 186 W CB -1.684 27.668 29.460 -0.181 0.000 1.142 186 W HN 0.261 nan 8.180 nan 0.000 0.512 187 S N -0.267 115.581 115.700 0.247 0.000 2.383 187 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 187 S C 1.936 176.535 174.600 -0.002 0.000 1.026 187 S CA 1.109 59.374 58.200 0.109 0.000 0.981 187 S CB -0.920 62.355 63.200 0.124 0.000 0.818 187 S HN 0.244 nan 8.310 nan 0.000 0.472 188 L N 0.087 121.292 121.223 -0.030 0.000 2.313 188 L HA 0.187 4.526 4.340 -0.002 0.000 0.214 188 L C 0.893 177.667 176.870 -0.160 0.000 1.119 188 L CA 0.463 55.258 54.840 -0.076 0.000 0.809 188 L CB -0.102 41.922 42.059 -0.058 0.000 0.933 188 L HN 0.142 nan 8.230 nan 0.000 0.449 189 R N 0.422 120.770 120.500 -0.253 0.000 2.724 189 R HA 0.215 4.554 4.340 -0.002 0.000 0.284 189 R C -1.847 174.352 176.300 -0.169 0.000 1.481 189 R CA -2.040 53.892 56.100 -0.281 0.000 1.652 189 R CB 0.070 30.020 30.300 -0.583 0.000 1.175 189 R HN -0.012 nan 8.270 nan 0.000 0.613 190 P HA -0.192 nan 4.420 nan 0.000 0.226 190 P C 0.761 177.987 177.300 -0.123 0.000 1.146 190 P CA 1.012 64.030 63.100 -0.136 0.000 0.773 190 P CB 0.397 32.022 31.700 -0.125 0.000 0.772 191 E N 0.958 121.101 120.200 -0.096 0.000 2.338 191 E HA -0.116 4.233 4.350 -0.002 0.000 0.197 191 E C 1.553 178.100 176.600 -0.088 0.000 1.007 191 E CA 1.352 57.707 56.400 -0.075 0.000 0.849 191 E CB -1.006 28.671 29.700 -0.039 0.000 0.774 191 E HN 0.372 nan 8.360 nan 0.000 0.506 192 S N 0.790 116.425 115.700 -0.108 0.000 2.522 192 S HA 0.014 4.483 4.470 -0.002 0.000 0.227 192 S C 2.112 176.579 174.600 -0.222 0.000 0.986 192 S CA 0.112 58.224 58.200 -0.147 0.000 0.929 192 S CB -0.629 62.495 63.200 -0.126 0.000 0.769 192 S HN 0.204 nan 8.310 nan 0.000 0.529 193 L N 0.809 121.926 121.223 -0.176 0.000 2.051 193 L HA -0.232 4.107 4.340 -0.002 0.000 0.214 193 L C 2.844 179.714 176.870 0.001 0.000 1.076 193 L CA 2.200 56.969 54.840 -0.118 0.000 0.758 193 L CB -0.826 41.158 42.059 -0.126 0.000 0.890 193 L HN 0.519 nan 8.230 nan 0.000 0.433 194 H N -0.856 118.113 119.070 -0.169 0.000 2.270 194 H HA -0.238 4.317 4.556 -0.002 0.000 0.299 194 H C 2.387 177.525 175.328 -0.317 0.000 1.077 194 H CA 1.485 57.404 56.048 -0.215 0.000 1.294 194 H CB 0.327 29.940 29.762 -0.248 0.000 1.371 194 H HN 0.191 nan 8.280 nan 0.000 0.491 195 Q N 0.560 120.134 119.800 -0.377 0.000 2.297 195 Q HA -0.065 4.274 4.340 -0.002 0.000 0.204 195 Q C 2.142 177.878 176.000 -0.442 0.000 0.962 195 Q CA 1.021 56.436 55.803 -0.647 0.000 0.879 195 Q CB -0.150 27.862 28.738 -1.211 0.000 0.947 195 Q HN 0.323 nan 8.270 nan 0.000 0.462 196 V N -0.084 119.662 119.914 -0.280 0.000 2.427 196 V HA -0.196 3.924 4.120 -0.002 0.000 0.248 196 V C 2.085 178.323 176.094 0.240 0.000 1.051 196 V CA 1.860 64.108 62.300 -0.087 0.000 1.048 196 V CB -0.473 31.159 31.823 -0.319 0.000 0.666 196 V HN 0.355 nan 8.190 nan 0.000 0.456 197 S N -0.432 115.394 115.700 0.210 0.000 2.402 197 S HA -0.137 4.332 4.470 -0.002 0.000 0.229 197 S C 1.734 176.475 174.600 0.235 0.000 1.021 197 S CA 1.473 59.885 58.200 0.353 0.000 0.974 197 S CB -0.368 63.073 63.200 0.402 0.000 0.800 197 S HN 0.617 nan 8.310 nan 0.000 0.484 198 F N 1.901 121.729 119.950 -0.204 0.000 2.163 198 F HA 0.034 4.560 4.527 -0.002 0.000 0.297 198 F C 1.876 177.672 175.800 -0.007 0.000 1.094 198 F CA 0.691 58.560 58.000 -0.217 0.000 1.290 198 F CB -0.312 38.428 39.000 -0.432 0.000 1.017 198 F HN 0.119 nan 8.300 nan 0.000 0.483 199 L N -0.314 121.008 121.223 0.166 0.000 2.017 199 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 199 L C 1.656 178.497 176.870 -0.049 0.000 1.073 199 L CA 1.959 56.840 54.840 0.069 0.000 0.745 199 L CB -1.054 41.059 42.059 0.090 0.000 0.894 199 L HN 0.118 nan 8.230 nan 0.000 0.432 200 F N -0.540 119.483 119.950 0.122 0.000 2.804 200 F HA 0.123 4.649 4.527 -0.002 0.000 0.303 200 F C 1.658 177.512 175.800 0.090 0.000 1.154 200 F CA 0.254 58.335 58.000 0.135 0.000 1.401 200 F CB -0.600 38.521 39.000 0.201 0.000 1.106 200 F HN 0.174 nan 8.300 nan 0.000 0.568 201 S N -1.156 114.642 115.700 0.163 0.000 2.694 201 S HA 0.123 4.592 4.470 -0.002 0.000 0.278 201 S C 1.144 175.736 174.600 -0.013 0.000 1.152 201 S CA -0.688 57.564 58.200 0.086 0.000 1.010 201 S CB 0.624 63.887 63.200 0.105 0.000 1.104 201 S HN 0.064 nan 8.310 nan 0.000 0.547 202 D N 0.553 120.931 120.400 -0.035 0.000 2.182 202 D HA -0.071 4.568 4.640 -0.002 0.000 0.201 202 D C 1.832 178.084 176.300 -0.079 0.000 0.986 202 D CA 0.872 54.845 54.000 -0.044 0.000 0.847 202 D CB -0.235 40.542 40.800 -0.038 0.000 0.942 202 D HN 0.378 nan 8.370 nan 0.000 0.467 203 R N 0.519 120.912 120.500 -0.179 0.000 2.293 203 R HA -0.013 4.326 4.340 -0.002 0.000 0.219 203 R C 2.109 178.321 176.300 -0.146 0.000 1.091 203 R CA 0.578 56.538 56.100 -0.234 0.000 1.004 203 R CB -0.819 29.076 30.300 -0.676 0.000 0.865 203 R HN 0.213 nan 8.270 nan 0.000 0.469 204 G N 0.690 109.417 108.800 -0.122 0.000 2.448 204 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.219 204 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.219 204 G C 0.829 175.725 174.900 -0.007 0.000 1.127 204 G CA 0.266 45.332 45.100 -0.056 0.000 0.766 204 G HN 0.258 nan 8.290 nan 0.000 0.552 205 I N 1.326 121.894 120.570 -0.005 0.000 2.623 205 I HA 0.245 4.414 4.170 -0.002 0.000 0.275 205 I C -2.671 173.462 176.117 0.026 0.000 1.108 205 I CA -1.962 59.344 61.300 0.010 0.000 1.120 205 I CB 2.480 40.470 38.000 -0.017 0.000 1.249 205 I HN -0.158 nan 8.210 nan 0.000 0.500 206 P HA -0.011 nan 4.420 nan 0.000 0.269 206 P C -0.364 176.987 177.300 0.085 0.000 1.215 206 P CA -0.157 62.999 63.100 0.095 0.000 0.780 206 P CB 0.653 32.440 31.700 0.145 0.000 0.898 207 D N 2.237 122.703 120.400 0.110 0.000 2.508 207 D HA 0.311 4.950 4.640 -0.002 0.000 0.224 207 D C 0.854 177.300 176.300 0.245 0.000 1.171 207 D CA 0.809 54.899 54.000 0.151 0.000 1.006 207 D CB -1.074 39.767 40.800 0.067 0.000 1.073 207 D HN 0.569 nan 8.370 nan 0.000 0.513 208 G N 3.391 112.299 108.800 0.180 0.000 2.741 208 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.222 208 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.222 208 G C 0.680 175.466 174.900 -0.190 0.000 1.364 208 G CA -0.395 44.664 45.100 -0.068 0.000 0.866 208 G HN 0.584 nan 8.290 nan 0.000 0.555 209 H N 0.345 119.296 119.070 -0.198 0.000 2.544 209 H HA 0.103 4.658 4.556 -0.002 0.000 0.269 209 H C 2.686 177.790 175.328 -0.372 0.000 0.970 209 H CA 1.164 56.905 56.048 -0.512 0.000 1.219 209 H CB 0.214 29.191 29.762 -1.308 0.000 1.421 209 H HN 0.502 nan 8.280 nan 0.000 0.555 210 R N 0.316 120.714 120.500 -0.170 0.000 2.275 210 R HA 0.013 4.352 4.340 -0.002 0.000 0.199 210 R C 0.166 176.235 176.300 -0.384 0.000 0.989 210 R CA 0.439 56.397 56.100 -0.238 0.000 1.016 210 R CB 0.105 30.135 30.300 -0.450 0.000 0.918 210 R HN 0.399 nan 8.270 nan 0.000 0.473 211 H N 0.268 119.382 119.070 0.075 0.000 2.505 211 H HA 0.255 4.810 4.556 -0.002 0.000 0.260 211 H C -0.186 175.235 175.328 0.156 0.000 1.232 211 H CA -0.410 55.687 56.048 0.081 0.000 0.991 211 H CB 0.192 29.981 29.762 0.045 0.000 1.729 211 H HN 0.079 nan 8.280 nan 0.000 0.561 212 M N -1.645 118.154 119.600 0.332 0.000 2.569 212 M HA 0.525 5.004 4.480 -0.002 0.000 0.279 212 M C -1.483 175.112 176.300 0.491 0.000 1.253 212 M CA -1.144 54.373 55.300 0.361 0.000 0.867 212 M CB 2.214 35.008 32.600 0.322 0.000 1.727 212 M HN -0.173 nan 8.290 nan 0.000 0.467 213 N N 0.305 119.220 118.700 0.357 0.000 2.434 213 N HA 0.749 5.488 4.740 -0.002 0.000 0.266 213 N C -0.531 174.937 175.510 -0.069 0.000 1.223 213 N CA -0.064 53.085 53.050 0.165 0.000 0.972 213 N CB 1.488 39.903 38.487 -0.119 0.000 1.207 213 N HN 0.884 nan 8.380 nan 0.000 0.525 214 G N -0.458 107.893 108.800 -0.747 0.000 2.542 214 G HA2 0.661 4.620 3.960 -0.002 0.000 0.311 214 G HA3 0.661 4.620 3.960 -0.002 0.000 0.311 214 G C -1.759 172.006 174.900 -1.891 0.000 1.298 214 G CA -0.285 43.915 45.100 -1.499 0.000 0.973 214 G HN 0.398 nan 8.290 nan 0.000 0.487 215 Y N -0.426 119.303 120.300 -0.951 0.000 2.562 215 Y HA 0.504 5.053 4.550 -0.002 0.000 0.345 215 Y C 1.139 176.862 175.900 -0.294 0.000 1.045 215 Y CA -0.421 57.329 58.100 -0.583 0.000 1.028 215 Y CB 2.522 40.696 38.460 -0.476 0.000 1.297 215 Y HN 0.625 nan 8.280 nan 0.000 0.463 216 G N -0.198 108.646 108.800 0.074 0.000 2.551 216 G HA2 0.156 4.115 3.960 -0.002 0.000 0.216 216 G HA3 0.156 4.115 3.960 -0.002 0.000 0.216 216 G C 0.812 175.777 174.900 0.109 0.000 1.137 216 G CA 0.860 46.101 45.100 0.235 0.000 0.798 216 G HN 0.715 nan 8.290 nan 0.000 0.536 217 S N -0.862 114.774 115.700 -0.106 0.000 1.577 217 S HA -0.236 4.233 4.470 -0.002 0.000 0.240 217 S C 0.875 175.269 174.600 -0.344 0.000 0.755 217 S CA 1.292 59.297 58.200 -0.325 0.000 1.398 217 S CB -1.291 61.650 63.200 -0.430 0.000 1.552 217 S HN 0.663 nan 8.310 nan 0.000 0.510 218 H N 2.100 121.070 119.070 -0.166 0.000 2.745 218 H HA 0.321 4.876 4.556 -0.002 0.000 0.373 218 H C 0.486 175.552 175.328 -0.437 0.000 1.226 218 H CA 0.945 56.768 56.048 -0.374 0.000 1.435 218 H CB 0.052 29.416 29.762 -0.664 0.000 1.461 218 H HN 0.375 nan 8.280 nan 0.000 0.616 219 T N 2.986 117.366 114.554 -0.290 0.000 2.817 219 T HA 0.310 4.659 4.350 -0.002 0.000 0.293 219 T C 0.092 174.646 174.700 -0.243 0.000 0.964 219 T CA -0.157 61.803 62.100 -0.234 0.000 1.085 219 T CB 0.038 68.898 68.868 -0.013 0.000 0.921 219 T HN 0.217 nan 8.240 nan 0.000 0.502 220 F N 1.282 121.275 119.950 0.072 0.000 2.611 220 F HA 0.650 5.176 4.527 -0.002 0.000 0.374 220 F C 0.545 176.502 175.800 0.262 0.000 1.110 220 F CA -1.157 56.942 58.000 0.165 0.000 1.090 220 F CB 1.355 40.487 39.000 0.221 0.000 1.388 220 F HN 0.211 nan 8.300 nan 0.000 0.501 221 K N 1.307 121.977 120.400 0.450 0.000 2.443 221 K HA 0.621 4.940 4.320 -0.002 0.000 0.252 221 K C -1.906 174.805 176.600 0.185 0.000 0.933 221 K CA -0.436 56.033 56.287 0.304 0.000 0.792 221 K CB 1.413 34.069 32.500 0.259 0.000 1.185 221 K HN 0.562 nan 8.250 nan 0.000 0.425 222 L N 3.683 124.968 121.223 0.103 0.000 2.325 222 L HA 0.591 4.930 4.340 -0.002 0.000 0.278 222 L C -0.778 176.090 176.870 -0.004 0.000 1.023 222 L CA -1.287 53.596 54.840 0.072 0.000 0.811 222 L CB 1.983 44.096 42.059 0.090 0.000 1.249 222 L HN 0.325 nan 8.230 nan 0.000 0.431 223 V N 1.561 121.472 119.914 -0.006 0.000 2.531 223 V HA 0.349 4.468 4.120 -0.002 0.000 0.301 223 V C -0.365 175.727 176.094 -0.003 0.000 1.034 223 V CA -0.889 61.377 62.300 -0.057 0.000 0.865 223 V CB 1.768 33.561 31.823 -0.051 0.000 0.995 223 V HN 0.905 nan 8.190 nan 0.000 0.424 224 N N 3.953 122.647 118.700 -0.010 0.000 2.448 224 N HA 0.496 5.235 4.740 -0.002 0.000 0.274 224 N C 1.066 176.578 175.510 0.003 0.000 1.239 224 N CA -0.135 52.919 53.050 0.008 0.000 0.982 224 N CB 1.048 39.533 38.487 -0.003 0.000 1.199 224 N HN 0.566 nan 8.380 nan 0.000 0.576 225 A N -0.396 122.426 122.820 0.005 0.000 2.125 225 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 225 A C 1.240 178.825 177.584 0.001 0.000 1.156 225 A CA 1.327 53.367 52.037 0.004 0.000 0.671 225 A CB -1.183 17.820 19.000 0.005 0.000 0.794 225 A HN 0.832 nan 8.150 nan 0.000 0.459 226 N N -1.602 117.095 118.700 -0.006 0.000 2.353 226 N HA 0.315 5.054 4.740 -0.002 0.000 0.185 226 N C 0.940 176.450 175.510 0.000 0.000 1.098 226 N CA 0.500 53.546 53.050 -0.007 0.000 0.872 226 N CB 0.350 38.827 38.487 -0.017 0.000 0.970 226 N HN 0.547 nan 8.380 nan 0.000 0.467 227 G N 0.941 109.747 108.800 0.010 0.000 2.157 227 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.239 227 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.239 227 G C -0.339 174.582 174.900 0.035 0.000 0.982 227 G CA -0.287 44.841 45.100 0.047 0.000 0.650 227 G HN 0.349 nan 8.290 nan 0.000 0.527 228 E N 0.230 120.405 120.200 -0.043 0.000 2.313 228 E HA 0.669 5.018 4.350 -0.002 0.000 0.272 228 E C 0.385 176.845 176.600 -0.232 0.000 1.038 228 E CA 0.232 56.560 56.400 -0.120 0.000 0.863 228 E CB 1.508 31.150 29.700 -0.097 0.000 1.060 228 E HN 0.781 nan 8.360 nan 0.000 0.402 229 A N 1.838 124.389 122.820 -0.448 0.000 2.435 229 A HA 0.721 5.040 4.320 -0.002 0.000 0.304 229 A C -0.772 176.573 177.584 -0.398 0.000 1.064 229 A CA -0.707 51.024 52.037 -0.511 0.000 0.727 229 A CB 1.286 19.709 19.000 -0.961 0.000 1.284 229 A HN 0.429 nan 8.150 nan 0.000 0.415 230 V N -1.680 118.180 119.914 -0.089 0.000 3.160 230 V HA 0.806 4.925 4.120 -0.002 0.000 0.310 230 V C -1.226 174.906 176.094 0.063 0.000 1.181 230 V CA -1.088 61.257 62.300 0.076 0.000 1.047 230 V CB 1.227 33.109 31.823 0.098 0.000 1.068 230 V HN 0.765 nan 8.190 nan 0.000 0.441 231 Y N 0.902 121.370 120.300 0.280 0.000 2.376 231 Y HA 0.829 5.378 4.550 -0.002 0.000 0.325 231 Y C 0.624 176.700 175.900 0.294 0.000 1.199 231 Y CA -0.238 58.022 58.100 0.266 0.000 1.206 231 Y CB 1.618 40.233 38.460 0.258 0.000 1.229 231 Y HN 1.258 nan 8.280 nan 0.000 0.480 232 C N 0.747 120.301 119.300 0.423 0.000 3.318 232 C HA 0.803 5.262 4.460 -0.002 0.000 0.322 232 C C -1.638 173.206 174.990 -0.244 0.000 1.398 232 C CA -1.235 57.859 59.018 0.127 0.000 1.339 232 C CB 2.054 29.703 27.740 -0.151 0.000 1.668 232 C HN 0.721 nan 8.230 nan 0.000 0.462 233 K N 0.624 120.806 120.400 -0.363 0.000 2.375 233 K HA 0.680 4.999 4.320 -0.002 0.000 0.249 233 K C -1.767 174.682 176.600 -0.252 0.000 0.942 233 K CA -0.163 55.897 56.287 -0.379 0.000 0.806 233 K CB 1.783 34.049 32.500 -0.390 0.000 1.227 233 K HN 0.721 nan 8.250 nan 0.000 0.430 234 F N 1.916 121.873 119.950 0.011 0.000 2.436 234 F HA 0.369 4.895 4.527 -0.002 0.000 0.340 234 F C 0.674 176.363 175.800 -0.186 0.000 1.113 234 F CA -0.352 57.618 58.000 -0.050 0.000 1.022 234 F CB 1.157 40.154 39.000 -0.005 0.000 1.128 234 F HN 0.250 nan 8.300 nan 0.000 0.466 235 H N 3.264 122.312 119.070 -0.036 0.000 2.679 235 H HA 0.324 4.879 4.556 -0.002 0.000 0.360 235 H C -1.496 173.798 175.328 -0.056 0.000 1.105 235 H CA -0.809 55.201 56.048 -0.064 0.000 1.196 235 H CB 2.289 32.080 29.762 0.048 0.000 1.636 235 H HN 0.697 nan 8.280 nan 0.000 0.531 236 Y N 0.297 120.479 120.300 -0.197 0.000 2.445 236 Y HA 0.419 4.968 4.550 -0.002 0.000 0.332 236 Y C -0.521 175.498 175.900 0.198 0.000 1.037 236 Y CA -1.134 56.962 58.100 -0.008 0.000 1.296 236 Y CB 0.705 39.112 38.460 -0.088 0.000 1.099 236 Y HN 0.185 nan 8.280 nan 0.000 0.496 237 K N 1.913 122.571 120.400 0.429 0.000 2.249 237 K HA 0.206 4.525 4.320 -0.002 0.000 0.280 237 K C 0.264 177.109 176.600 0.409 0.000 1.033 237 K CA -0.589 55.923 56.287 0.374 0.000 0.946 237 K CB 1.453 34.143 32.500 0.316 0.000 1.005 237 K HN 0.712 nan 8.250 nan 0.000 0.469 238 T N 1.581 116.304 114.554 0.282 0.000 2.888 238 T HA -0.003 4.346 4.350 -0.002 0.000 0.301 238 T C 0.405 175.012 174.700 -0.155 0.000 1.001 238 T CA -0.354 61.625 62.100 -0.201 0.000 1.147 238 T CB 0.225 69.046 68.868 -0.079 0.000 0.931 238 T HN 0.394 nan 8.240 nan 0.000 0.541 239 D N 3.804 124.021 120.400 -0.305 0.000 2.340 239 D HA 0.047 4.686 4.640 -0.002 0.000 0.220 239 D C 1.508 177.728 176.300 -0.132 0.000 1.039 239 D CA 0.467 54.384 54.000 -0.138 0.000 0.866 239 D CB 0.440 41.172 40.800 -0.113 0.000 0.913 239 D HN 0.580 nan 8.370 nan 0.000 0.523 240 Q N 0.052 119.729 119.800 -0.204 0.000 2.408 240 Q HA 0.332 4.671 4.340 -0.002 0.000 0.205 240 Q C 0.755 176.815 176.000 0.099 0.000 0.919 240 Q CA 0.274 56.020 55.803 -0.096 0.000 0.932 240 Q CB 0.805 29.360 28.738 -0.305 0.000 1.058 240 Q HN 0.192 nan 8.270 nan 0.000 0.517 241 G N 0.469 109.314 108.800 0.074 0.000 2.721 241 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.686 241 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.686 241 G C -0.693 174.319 174.900 0.187 0.000 1.236 241 G CA -0.867 44.305 45.100 0.120 0.000 0.786 241 G HN 0.154 nan 8.290 nan 0.000 0.616 242 I N 1.615 122.271 120.570 0.142 0.000 2.533 242 I HA 0.314 4.483 4.170 -0.002 0.000 0.284 242 I C 0.820 176.990 176.117 0.087 0.000 1.109 242 I CA 0.550 61.941 61.300 0.151 0.000 1.412 242 I CB 0.820 38.904 38.000 0.140 0.000 1.396 242 I HN 0.399 nan 8.210 nan 0.000 0.543 243 K N 5.855 126.307 120.400 0.087 0.000 2.535 243 K HA 0.437 4.756 4.320 -0.002 0.000 0.250 243 K C -1.251 175.359 176.600 0.017 0.000 0.948 243 K CA -0.803 55.462 56.287 -0.037 0.000 0.796 243 K CB 1.632 33.943 32.500 -0.314 0.000 1.216 243 K HN 0.529 nan 8.250 nan 0.000 0.432 244 N N 2.447 121.145 118.700 -0.004 0.000 2.531 244 N HA 0.543 5.282 4.740 -0.002 0.000 0.290 244 N C -0.828 174.670 175.510 -0.020 0.000 1.257 244 N CA -0.589 52.464 53.050 0.005 0.000 0.863 244 N CB 1.262 39.748 38.487 -0.001 0.000 1.320 244 N HN 0.331 nan 8.380 nan 0.000 0.538 245 L N 0.565 121.773 121.223 -0.026 0.000 2.346 245 L HA 0.394 4.733 4.340 -0.002 0.000 0.274 245 L C 0.622 177.467 176.870 -0.042 0.000 1.007 245 L CA -0.756 54.052 54.840 -0.052 0.000 0.818 245 L CB 1.750 43.753 42.059 -0.093 0.000 1.284 245 L HN 0.620 nan 8.230 nan 0.000 0.424 246 S N 1.018 116.693 115.700 -0.041 0.000 2.593 246 S HA 0.178 4.647 4.470 -0.002 0.000 0.269 246 S C 1.194 175.780 174.600 -0.023 0.000 1.334 246 S CA -0.895 57.290 58.200 -0.025 0.000 1.015 246 S CB 1.517 64.705 63.200 -0.020 0.000 0.912 246 S HN 0.344 nan 8.310 nan 0.000 0.541 247 V N 2.164 122.076 119.914 -0.003 0.000 2.324 247 V HA -0.235 3.884 4.120 -0.002 0.000 0.250 247 V C 2.521 178.613 176.094 -0.004 0.000 1.060 247 V CA 2.540 64.844 62.300 0.006 0.000 1.042 247 V CB -1.382 30.462 31.823 0.035 0.000 0.650 247 V HN 0.906 nan 8.190 nan 0.000 0.450 248 E N -0.028 120.169 120.200 -0.004 0.000 2.047 248 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 248 E C 1.963 178.545 176.600 -0.030 0.000 0.987 248 E CA 1.339 57.734 56.400 -0.009 0.000 0.799 248 E CB -0.408 29.290 29.700 -0.003 0.000 0.752 248 E HN 0.547 nan 8.360 nan 0.000 0.449 249 D N 0.339 120.712 120.400 -0.044 0.000 2.144 249 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 249 D C 1.863 178.096 176.300 -0.111 0.000 0.978 249 D CA 1.455 55.410 54.000 -0.075 0.000 0.833 249 D CB -0.341 40.409 40.800 -0.083 0.000 0.961 249 D HN 0.209 nan 8.370 nan 0.000 0.470 250 A N 0.843 123.603 122.820 -0.100 0.000 1.933 250 A HA -0.025 4.294 4.320 -0.002 0.000 0.218 250 A C 2.276 179.809 177.584 -0.084 0.000 1.175 250 A CA 2.073 54.042 52.037 -0.114 0.000 0.628 250 A CB -0.593 18.361 19.000 -0.077 0.000 0.814 250 A HN 0.234 nan 8.150 nan 0.000 0.444 251 A N -0.503 122.287 122.820 -0.050 0.000 1.897 251 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 251 A C 2.253 179.817 177.584 -0.034 0.000 1.181 251 A CA 1.515 53.535 52.037 -0.029 0.000 0.620 251 A CB -0.474 18.521 19.000 -0.009 0.000 0.821 251 A HN 0.523 nan 8.150 nan 0.000 0.443 252 R N -0.302 120.172 120.500 -0.042 0.000 2.073 252 R HA -0.072 4.267 4.340 -0.002 0.000 0.234 252 R C 1.995 178.265 176.300 -0.049 0.000 1.134 252 R CA 1.635 57.713 56.100 -0.037 0.000 0.952 252 R CB -0.420 29.857 30.300 -0.038 0.000 0.850 252 R HN 0.525 nan 8.270 nan 0.000 0.433 253 L N 0.715 121.883 121.223 -0.093 0.000 2.083 253 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 253 L C 2.593 179.425 176.870 -0.063 0.000 1.083 253 L CA 1.508 56.278 54.840 -0.117 0.000 0.752 253 L CB -0.488 41.389 42.059 -0.303 0.000 0.899 253 L HN 0.360 nan 8.230 nan 0.000 0.433 254 S N -1.012 114.654 115.700 -0.057 0.000 2.442 254 S HA -0.237 4.232 4.470 -0.002 0.000 0.236 254 S C 1.889 176.486 174.600 -0.005 0.000 1.007 254 S CA 1.188 59.375 58.200 -0.022 0.000 0.965 254 S CB -0.154 63.034 63.200 -0.019 0.000 0.773 254 S HN 0.518 nan 8.310 nan 0.000 0.504 255 Q N 0.897 120.692 119.800 -0.008 0.000 2.304 255 Q HA 0.092 4.431 4.340 -0.002 0.000 0.204 255 Q C 1.816 177.820 176.000 0.006 0.000 0.936 255 Q CA 0.912 56.715 55.803 0.000 0.000 0.878 255 Q CB -0.185 28.552 28.738 -0.001 0.000 0.983 255 Q HN 0.751 nan 8.270 nan 0.000 0.516 256 E N 0.505 120.708 120.200 0.004 0.000 2.072 256 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 256 E C -0.097 176.522 176.600 0.031 0.000 0.985 256 E CA 1.039 57.449 56.400 0.015 0.000 0.801 256 E CB 0.275 29.983 29.700 0.014 0.000 0.750 256 E HN 0.110 nan 8.360 nan 0.000 0.452 257 D N -1.374 119.054 120.400 0.045 0.000 2.381 257 D HA 0.141 4.780 4.640 -0.002 0.000 0.245 257 D C -2.344 174.006 176.300 0.083 0.000 1.297 257 D CA -2.012 52.033 54.000 0.076 0.000 0.931 257 D CB 1.193 42.076 40.800 0.139 0.000 1.334 257 D HN -0.246 nan 8.370 nan 0.000 0.535 258 P HA 0.021 nan 4.420 nan 0.000 0.228 258 P C -0.147 177.197 177.300 0.073 0.000 1.151 258 P CA 0.786 63.917 63.100 0.051 0.000 0.770 258 P CB 0.345 32.063 31.700 0.031 0.000 0.786 259 D N -2.497 117.949 120.400 0.078 0.000 2.772 259 D HA 0.056 4.696 4.640 -0.002 0.000 0.272 259 D C 0.927 177.285 176.300 0.096 0.000 1.314 259 D CA -0.453 53.593 54.000 0.075 0.000 0.835 259 D CB -0.421 40.393 40.800 0.023 0.000 1.080 259 D HN 0.172 nan 8.370 nan 0.000 0.482 260 Y N 1.776 122.073 120.300 -0.005 0.000 2.165 260 Y HA -0.213 4.336 4.550 -0.002 0.000 0.286 260 Y C 2.271 178.145 175.900 -0.045 0.000 1.155 260 Y CA 2.234 60.322 58.100 -0.020 0.000 1.164 260 Y CB 0.002 38.445 38.460 -0.029 0.000 0.978 260 Y HN 0.123 nan 8.280 nan 0.000 0.513 261 G N 0.136 108.935 108.800 -0.002 0.000 2.408 261 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 261 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 261 G C 1.650 176.522 174.900 -0.047 0.000 1.150 261 G CA 1.161 46.112 45.100 -0.248 0.000 0.776 261 G HN 0.499 nan 8.290 nan 0.000 0.542 262 I N -0.013 120.618 120.570 0.101 0.000 2.163 262 I HA -0.123 4.046 4.170 -0.002 0.000 0.240 262 I C 2.813 179.005 176.117 0.125 0.000 1.081 262 I CA 1.188 62.593 61.300 0.176 0.000 1.353 262 I CB -0.301 37.781 38.000 0.137 0.000 1.054 262 I HN 0.108 nan 8.210 nan 0.000 0.407 263 R N 1.186 121.698 120.500 0.020 0.000 2.080 263 R HA -0.265 4.074 4.340 -0.002 0.000 0.236 263 R C 2.030 178.328 176.300 -0.004 0.000 1.137 263 R CA 2.547 58.648 56.100 0.000 0.000 0.943 263 R CB -0.411 29.853 30.300 -0.060 0.000 0.846 263 R HN 0.343 nan 8.270 nan 0.000 0.431 264 D N -0.163 120.133 120.400 -0.172 0.000 2.116 264 D HA -0.228 4.411 4.640 -0.002 0.000 0.193 264 D C 1.931 178.209 176.300 -0.037 0.000 0.998 264 D CA 1.451 55.331 54.000 -0.200 0.000 0.836 264 D CB -0.067 40.481 40.800 -0.420 0.000 0.951 264 D HN 0.219 nan 8.370 nan 0.000 0.449 265 L N -0.679 120.559 121.223 0.025 0.000 2.027 265 L HA -0.004 4.335 4.340 -0.002 0.000 0.206 265 L C 2.003 178.974 176.870 0.169 0.000 1.074 265 L CA 1.524 56.428 54.840 0.106 0.000 0.745 265 L CB -0.927 41.244 42.059 0.186 0.000 0.898 265 L HN 0.170 nan 8.230 nan 0.000 0.433 266 F N 0.409 120.413 119.950 0.091 0.000 2.102 266 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 266 F C 2.349 178.205 175.800 0.094 0.000 1.105 266 F CA 1.893 59.961 58.000 0.114 0.000 1.239 266 F CB -0.355 38.710 39.000 0.108 0.000 0.991 266 F HN 0.237 nan 8.300 nan 0.000 0.474 267 N N 0.598 119.484 118.700 0.311 0.000 2.166 267 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 267 N C 2.003 177.565 175.510 0.086 0.000 1.019 267 N CA 1.356 54.525 53.050 0.197 0.000 0.856 267 N CB -0.840 37.726 38.487 0.131 0.000 0.993 267 N HN 0.399 nan 8.380 nan 0.000 0.426 268 A N 1.340 124.194 122.820 0.057 0.000 1.883 268 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 268 A C 2.327 179.928 177.584 0.027 0.000 1.186 268 A CA 1.067 53.118 52.037 0.023 0.000 0.624 268 A CB -0.698 18.311 19.000 0.015 0.000 0.822 268 A HN 0.222 nan 8.150 nan 0.000 0.444 269 I N -0.417 120.191 120.570 0.063 0.000 2.315 269 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 269 I C 2.869 179.034 176.117 0.081 0.000 1.117 269 I CA 0.923 62.307 61.300 0.141 0.000 1.404 269 I CB -0.293 37.769 38.000 0.103 0.000 1.071 269 I HN 0.348 nan 8.210 nan 0.000 0.419 270 A N 0.536 123.337 122.820 -0.031 0.000 2.067 270 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 270 A C 2.166 179.771 177.584 0.035 0.000 1.158 270 A CA 2.030 54.064 52.037 -0.005 0.000 0.661 270 A CB -0.911 18.116 19.000 0.045 0.000 0.801 270 A HN 0.520 nan 8.150 nan 0.000 0.452 271 T N -4.975 109.584 114.554 0.007 0.000 3.163 271 T HA 0.437 4.786 4.350 -0.002 0.000 0.252 271 T C 1.277 175.905 174.700 -0.120 0.000 1.056 271 T CA 0.950 63.035 62.100 -0.024 0.000 0.947 271 T CB 0.174 69.038 68.868 -0.007 0.000 1.016 271 T HN 1.586 nan 8.240 nan 0.000 0.554 272 G N 2.134 110.799 108.800 -0.225 0.000 2.179 272 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 272 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 272 G C 0.198 174.621 174.900 -0.796 0.000 0.977 272 G CA 0.012 44.749 45.100 -0.606 0.000 0.641 272 G HN 0.598 nan 8.290 nan 0.000 0.533 273 K N 1.144 121.305 120.400 -0.400 0.000 2.502 273 K HA 0.304 4.623 4.320 -0.002 0.000 0.244 273 K C -0.222 176.296 176.600 -0.136 0.000 1.249 273 K CA -0.383 55.756 56.287 -0.246 0.000 1.193 273 K CB -0.204 32.230 32.500 -0.111 0.000 1.674 273 K HN 0.532 nan 8.250 nan 0.000 0.302 274 Y N 2.949 123.250 120.300 0.002 0.000 2.677 274 Y HA 0.002 4.551 4.550 -0.002 0.000 0.335 274 Y C -1.397 174.486 175.900 -0.027 0.000 1.162 274 Y CA -2.160 55.946 58.100 0.010 0.000 1.483 274 Y CB -0.238 38.242 38.460 0.033 0.000 1.209 274 Y HN 0.334 nan 8.280 nan 0.000 0.528 275 P HA 0.098 nan 4.420 nan 0.000 0.275 275 P C -0.768 176.479 177.300 -0.088 0.000 1.227 275 P CA -0.273 62.763 63.100 -0.107 0.000 0.781 275 P CB 1.642 33.285 31.700 -0.096 0.000 0.906 276 S N 1.941 117.432 115.700 -0.348 0.000 2.595 276 S HA 0.705 5.174 4.470 -0.002 0.000 0.281 276 S C -1.447 172.993 174.600 -0.268 0.000 1.117 276 S CA -0.781 57.372 58.200 -0.079 0.000 0.873 276 S CB 1.642 64.848 63.200 0.009 0.000 1.108 276 S HN 0.524 nan 8.310 nan 0.000 0.477 277 W N 0.743 122.157 121.300 0.189 0.000 2.915 277 W HA 0.395 5.054 4.660 -0.002 0.000 0.337 277 W C -0.894 175.758 176.519 0.222 0.000 1.102 277 W CA -0.721 56.773 57.345 0.248 0.000 1.224 277 W CB 2.502 32.186 29.460 0.373 0.000 1.416 277 W HN 0.604 nan 8.180 nan 0.000 0.503 278 T N 3.076 117.856 114.554 0.377 0.000 2.743 278 T HA 0.206 4.555 4.350 -0.002 0.000 0.293 278 T C -0.639 174.171 174.700 0.184 0.000 0.945 278 T CA -0.117 62.092 62.100 0.183 0.000 1.030 278 T CB 0.356 69.249 68.868 0.042 0.000 0.912 278 T HN 0.133 nan 8.240 nan 0.000 0.483 279 F N 4.456 124.437 119.950 0.052 0.000 2.420 279 F HA 0.492 5.018 4.527 -0.002 0.000 0.352 279 F C -0.675 175.114 175.800 -0.019 0.000 1.108 279 F CA -0.385 57.721 58.000 0.176 0.000 1.162 279 F CB 0.298 39.521 39.000 0.372 0.000 1.118 279 F HN 0.527 nan 8.300 nan 0.000 0.510 280 Y N 5.306 125.596 120.300 -0.016 0.000 2.634 280 Y HA 0.678 5.227 4.550 -0.002 0.000 0.340 280 Y C -0.337 175.564 175.900 0.000 0.000 1.058 280 Y CA -1.347 56.777 58.100 0.039 0.000 1.081 280 Y CB 1.703 40.158 38.460 -0.009 0.000 1.295 280 Y HN 0.448 nan 8.280 nan 0.000 0.487 281 I N -1.309 119.397 120.570 0.227 0.000 2.894 281 I HA 0.626 4.795 4.170 -0.002 0.000 0.302 281 I C -1.574 174.590 176.117 0.078 0.000 1.188 281 I CA -1.109 60.257 61.300 0.110 0.000 1.014 281 I CB 2.510 40.509 38.000 -0.001 0.000 1.242 281 I HN 0.489 nan 8.210 nan 0.000 0.430 282 Q N 2.779 122.639 119.800 0.101 0.000 2.309 282 Q HA 0.721 5.060 4.340 -0.002 0.000 0.264 282 Q C -1.387 174.758 176.000 0.241 0.000 1.008 282 Q CA -1.001 54.930 55.803 0.214 0.000 0.853 282 Q CB 3.230 32.199 28.738 0.385 0.000 1.314 282 Q HN 0.601 nan 8.270 nan 0.000 0.448 283 V N 3.399 123.428 119.914 0.191 0.000 2.495 283 V HA 0.518 4.637 4.120 -0.002 0.000 0.298 283 V C -0.596 175.562 176.094 0.107 0.000 1.031 283 V CA -0.609 61.733 62.300 0.071 0.000 0.871 283 V CB 1.825 33.482 31.823 -0.276 0.000 0.988 283 V HN 0.772 nan 8.190 nan 0.000 0.432 284 M N 5.027 124.627 119.600 -0.001 0.000 2.151 284 M HA 0.436 4.915 4.480 -0.002 0.000 0.290 284 M C 0.053 176.382 176.300 0.050 0.000 0.965 284 M CA -0.363 54.823 55.300 -0.189 0.000 0.930 284 M CB 1.930 33.909 32.600 -1.035 0.000 1.560 284 M HN 0.868 nan 8.290 nan 0.000 0.438 285 T N 1.086 115.704 114.554 0.106 0.000 2.856 285 T HA 0.197 4.546 4.350 -0.002 0.000 0.306 285 T C 0.809 175.682 174.700 0.289 0.000 1.062 285 T CA -0.250 61.965 62.100 0.192 0.000 1.083 285 T CB 0.436 69.388 68.868 0.139 0.000 0.984 285 T HN 0.527 nan 8.240 nan 0.000 0.542 286 F N 1.281 121.241 119.950 0.016 0.000 2.202 286 F HA -0.007 4.519 4.527 -0.002 0.000 0.301 286 F C 2.432 178.283 175.800 0.085 0.000 1.082 286 F CA 1.083 59.138 58.000 0.090 0.000 1.313 286 F CB -1.360 37.656 39.000 0.026 0.000 1.024 286 F HN 0.653 nan 8.300 nan 0.000 0.495 287 N N -0.209 118.635 118.700 0.240 0.000 2.142 287 N HA -0.160 4.579 4.740 -0.002 0.000 0.186 287 N C 1.760 177.325 175.510 0.092 0.000 1.023 287 N CA 1.128 54.260 53.050 0.136 0.000 0.852 287 N CB -0.060 38.487 38.487 0.100 0.000 0.998 287 N HN 0.319 nan 8.380 nan 0.000 0.424 288 Q N -0.450 119.401 119.800 0.084 0.000 2.119 288 Q HA 0.001 4.340 4.340 -0.002 0.000 0.201 288 Q C 2.070 178.066 176.000 -0.007 0.000 0.972 288 Q CA 1.204 57.041 55.803 0.057 0.000 0.847 288 Q CB -0.124 28.664 28.738 0.084 0.000 0.903 288 Q HN 0.448 nan 8.270 nan 0.000 0.433 289 A N 1.245 124.027 122.820 -0.062 0.000 2.024 289 A HA -0.266 4.053 4.320 -0.002 0.000 0.220 289 A C 1.852 179.383 177.584 -0.088 0.000 1.164 289 A CA 1.691 53.614 52.037 -0.190 0.000 0.643 289 A CB -0.390 18.518 19.000 -0.153 0.000 0.806 289 A HN 0.413 nan 8.150 nan 0.000 0.451 290 E N -0.651 119.549 120.200 0.001 0.000 2.158 290 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 290 E C 1.864 178.474 176.600 0.018 0.000 0.982 290 E CA 1.378 57.788 56.400 0.017 0.000 0.823 290 E CB 0.017 29.742 29.700 0.043 0.000 0.766 290 E HN 0.735 nan 8.360 nan 0.000 0.468 291 T N -1.926 112.648 114.554 0.032 0.000 3.065 291 T HA 0.058 4.407 4.350 -0.002 0.000 0.252 291 T C 0.543 175.260 174.700 0.029 0.000 1.099 291 T CA -0.530 61.582 62.100 0.020 0.000 1.063 291 T CB -0.379 68.501 68.868 0.021 0.000 0.948 291 T HN 0.102 nan 8.240 nan 0.000 0.506 292 F N 3.621 123.502 119.950 -0.115 0.000 2.623 292 F HA 0.202 4.728 4.527 -0.002 0.000 0.383 292 F C -1.315 174.383 175.800 -0.169 0.000 1.077 292 F CA -2.036 55.885 58.000 -0.131 0.000 1.268 292 F CB 0.897 39.773 39.000 -0.207 0.000 1.053 292 F HN -0.008 nan 8.300 nan 0.000 0.571 293 P HA -0.157 nan 4.420 nan 0.000 0.218 293 P C -0.599 176.099 177.300 -1.004 0.000 1.146 293 P CA 1.596 64.155 63.100 -0.902 0.000 0.813 293 P CB 0.036 31.026 31.700 -1.184 0.000 0.778 294 F N -2.748 116.950 119.950 -0.420 0.000 2.782 294 F HA 0.297 4.823 4.527 -0.001 0.000 0.366 294 F C 0.694 176.569 175.800 0.125 0.000 1.171 294 F CA -1.419 56.522 58.000 -0.099 0.000 1.064 294 F CB 0.030 38.999 39.000 -0.051 0.000 1.449 294 F HN -0.445 nan 8.300 nan 0.000 0.520 295 N N 3.315 122.218 118.700 0.339 0.000 2.402 295 N HA 0.165 4.904 4.740 -0.002 0.000 0.252 295 N C -1.866 173.701 175.510 0.094 0.000 1.118 295 N CA -1.603 51.536 53.050 0.148 0.000 0.945 295 N CB 0.991 39.554 38.487 0.127 0.000 1.147 295 N HN 0.165 nan 8.380 nan 0.000 0.495 296 P HA -0.129 nan 4.420 nan 0.000 0.226 296 P C -0.048 177.002 177.300 -0.416 0.000 1.146 296 P CA 1.027 63.841 63.100 -0.477 0.000 0.773 296 P CB -0.028 31.075 31.700 -0.995 0.000 0.772 297 F N -0.677 119.246 119.950 -0.045 0.000 2.664 297 F HA 0.244 4.770 4.527 -0.002 0.000 0.303 297 F C 0.842 176.614 175.800 -0.047 0.000 1.092 297 F CA -1.272 56.666 58.000 -0.104 0.000 1.305 297 F CB -0.604 38.304 39.000 -0.154 0.000 1.054 297 F HN -0.158 nan 8.300 nan 0.000 0.565 298 D N 1.441 121.906 120.400 0.108 0.000 2.336 298 D HA 0.027 4.666 4.640 -0.002 0.000 0.249 298 D C 1.130 177.446 176.300 0.026 0.000 1.213 298 D CA -0.006 54.044 54.000 0.083 0.000 0.870 298 D CB 1.068 41.921 40.800 0.087 0.000 1.076 298 D HN 0.117 nan 8.370 nan 0.000 0.483 299 L N 4.028 125.266 121.223 0.025 0.000 2.549 299 L HA -0.050 4.289 4.340 -0.002 0.000 0.229 299 L C 1.917 178.738 176.870 -0.081 0.000 1.158 299 L CA 1.526 56.344 54.840 -0.037 0.000 0.842 299 L CB -0.562 41.505 42.059 0.012 0.000 0.952 299 L HN 0.613 nan 8.230 nan 0.000 0.452 300 T N -4.283 110.241 114.554 -0.050 0.000 3.122 300 T HA 0.172 4.521 4.350 -0.002 0.000 0.250 300 T C 0.607 175.291 174.700 -0.026 0.000 1.067 300 T CA -0.359 61.698 62.100 -0.071 0.000 0.966 300 T CB -0.017 68.829 68.868 -0.037 0.000 1.002 300 T HN -0.036 nan 8.240 nan 0.000 0.542 301 K N 1.803 122.165 120.400 -0.063 0.000 2.328 301 K HA 0.667 4.986 4.320 -0.002 0.000 0.246 301 K C -0.327 176.248 176.600 -0.042 0.000 0.955 301 K CA -0.762 55.504 56.287 -0.035 0.000 0.817 301 K CB 2.634 35.125 32.500 -0.015 0.000 1.208 301 K HN 0.180 nan 8.250 nan 0.000 0.432 302 V N -2.118 117.819 119.914 0.039 0.000 2.994 302 V HA 0.609 4.728 4.120 -0.002 0.000 0.318 302 V C -1.034 175.233 176.094 0.289 0.000 1.085 302 V CA -1.012 61.283 62.300 -0.008 0.000 0.998 302 V CB 1.649 33.433 31.823 -0.066 0.000 1.063 302 V HN 0.560 nan 8.190 nan 0.000 0.447 303 W N 1.389 122.674 121.300 -0.026 0.000 2.308 303 W HA 0.577 5.236 4.660 -0.001 0.000 0.311 303 W C -2.515 174.089 176.519 0.141 0.000 1.088 303 W CA -2.785 54.563 57.345 0.006 0.000 1.309 303 W CB 0.082 29.360 29.460 -0.304 0.000 1.229 303 W HN 0.427 nan 8.180 nan 0.000 0.427 304 P HA -0.082 nan 4.420 nan 0.000 0.261 304 P C 0.852 178.339 177.300 0.313 0.000 1.183 304 P CA 0.841 64.114 63.100 0.287 0.000 0.761 304 P CB 0.415 32.297 31.700 0.303 0.000 0.785 305 H N 1.779 120.979 119.070 0.216 0.000 2.422 305 H HA -0.226 4.329 4.556 -0.002 0.000 0.298 305 H C 1.957 177.339 175.328 0.089 0.000 1.098 305 H CA 1.163 57.291 56.048 0.134 0.000 1.315 305 H CB 0.201 30.001 29.762 0.065 0.000 1.382 305 H HN 0.295 nan 8.280 nan 0.000 0.523 306 K N 1.023 121.543 120.400 0.200 0.000 2.057 306 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 306 K C 1.207 177.815 176.600 0.013 0.000 1.049 306 K CA 1.892 58.235 56.287 0.094 0.000 0.931 306 K CB 0.015 32.563 32.500 0.079 0.000 0.714 306 K HN 0.351 nan 8.250 nan 0.000 0.440 307 D N -1.492 118.897 120.400 -0.018 0.000 2.327 307 D HA -0.042 4.597 4.640 -0.002 0.000 0.205 307 D C -0.220 175.658 176.300 -0.704 0.000 0.989 307 D CA 0.653 54.454 54.000 -0.332 0.000 0.873 307 D CB 0.323 40.922 40.800 -0.334 0.000 0.955 307 D HN 0.214 nan 8.370 nan 0.000 0.515 308 Y N 0.397 120.766 120.300 0.114 0.000 2.681 308 Y HA 0.328 4.877 4.550 -0.002 0.000 0.347 308 Y C -2.508 173.478 175.900 0.143 0.000 1.029 308 Y CA -2.335 55.836 58.100 0.119 0.000 1.279 308 Y CB 1.526 40.089 38.460 0.173 0.000 1.096 308 Y HN -0.227 nan 8.280 nan 0.000 0.580 309 P HA 0.071 nan 4.420 nan 0.000 0.269 309 P C -0.262 177.050 177.300 0.021 0.000 1.215 309 P CA -0.137 62.996 63.100 0.056 0.000 0.780 309 P CB 0.946 32.660 31.700 0.022 0.000 0.898 310 L N 3.120 124.267 121.223 -0.127 0.000 2.360 310 L HA 0.244 4.583 4.340 -0.002 0.000 0.276 310 L C 0.391 177.269 176.870 0.013 0.000 1.121 310 L CA 0.016 54.750 54.840 -0.178 0.000 0.845 310 L CB -0.171 41.525 42.059 -0.605 0.000 1.143 310 L HN 0.239 nan 8.230 nan 0.000 0.452 311 I N 5.994 126.637 120.570 0.122 0.000 2.312 311 I HA 0.272 4.441 4.170 -0.002 0.000 0.290 311 I C -1.937 174.305 176.117 0.209 0.000 1.008 311 I CA -2.065 59.320 61.300 0.142 0.000 1.226 311 I CB 1.535 39.605 38.000 0.115 0.000 1.371 311 I HN 0.365 nan 8.210 nan 0.000 0.468 312 P HA 0.037 nan 4.420 nan 0.000 0.268 312 P C 0.171 177.382 177.300 -0.149 0.000 1.204 312 P CA 0.117 63.092 63.100 -0.208 0.000 0.768 312 P CB 2.075 33.411 31.700 -0.607 0.000 0.842 313 V N 2.041 121.984 119.914 0.047 0.000 3.058 313 V HA 0.420 4.539 4.120 -0.002 0.000 0.233 313 V C 1.135 177.423 176.094 0.323 0.000 1.255 313 V CA 1.336 63.787 62.300 0.251 0.000 1.267 313 V CB 0.151 32.208 31.823 0.390 0.000 1.049 313 V HN 0.857 nan 8.190 nan 0.000 0.486 314 G N -0.301 108.698 108.800 0.331 0.000 2.510 314 G HA2 0.470 4.429 3.960 -0.002 0.000 0.277 314 G HA3 0.470 4.429 3.960 -0.002 0.000 0.277 314 G C -1.960 173.056 174.900 0.193 0.000 1.223 314 G CA -0.460 44.746 45.100 0.176 0.000 0.887 314 G HN -0.040 nan 8.290 nan 0.000 0.485 315 K N -0.076 120.355 120.400 0.052 0.000 2.469 315 K HA 0.582 4.901 4.320 -0.002 0.000 0.254 315 K C -1.366 175.351 176.600 0.194 0.000 0.939 315 K CA -0.579 55.801 56.287 0.156 0.000 0.812 315 K CB 2.563 35.109 32.500 0.078 0.000 1.301 315 K HN 0.368 nan 8.250 nan 0.000 0.433 316 L N 2.261 123.664 121.223 0.300 0.000 2.305 316 L HA 0.519 4.858 4.340 -0.002 0.000 0.284 316 L C -0.621 176.357 176.870 0.180 0.000 1.013 316 L CA -1.118 53.864 54.840 0.238 0.000 0.819 316 L CB 1.768 43.997 42.059 0.283 0.000 1.227 316 L HN 0.150 nan 8.230 nan 0.000 0.417 317 V N 5.000 124.828 119.914 -0.144 0.000 2.588 317 V HA 0.433 4.552 4.120 -0.002 0.000 0.304 317 V C -0.184 175.818 176.094 -0.152 0.000 1.042 317 V CA -0.469 61.709 62.300 -0.203 0.000 0.877 317 V CB 2.383 33.826 31.823 -0.632 0.000 0.996 317 V HN 0.525 nan 8.190 nan 0.000 0.425 318 L N 5.295 126.561 121.223 0.072 0.000 2.277 318 L HA 0.500 4.839 4.340 -0.002 0.000 0.284 318 L C 0.213 177.080 176.870 -0.005 0.000 1.028 318 L CA -0.336 54.555 54.840 0.085 0.000 0.835 318 L CB 1.264 43.472 42.059 0.248 0.000 1.215 318 L HN 0.887 nan 8.230 nan 0.000 0.425 319 N N 2.474 121.072 118.700 -0.171 0.000 2.241 319 N HA 0.118 4.857 4.740 -0.002 0.000 0.238 319 N C -0.084 175.275 175.510 -0.250 0.000 1.244 319 N CA -0.479 52.230 53.050 -0.568 0.000 0.880 319 N CB 0.646 38.536 38.487 -0.996 0.000 1.179 319 N HN 0.462 nan 8.380 nan 0.000 0.513 320 R N 0.314 120.808 120.500 -0.011 0.000 2.522 320 R HA 0.338 4.677 4.340 -0.002 0.000 0.283 320 R C -1.422 174.972 176.300 0.156 0.000 1.074 320 R CA -0.531 55.604 56.100 0.058 0.000 0.925 320 R CB 0.886 31.226 30.300 0.067 0.000 1.205 320 R HN -0.016 nan 8.270 nan 0.000 0.436 321 N N 4.240 122.969 118.700 0.048 0.000 2.513 321 N HA 0.294 5.033 4.740 -0.002 0.000 0.274 321 N C -2.299 173.342 175.510 0.218 0.000 1.189 321 N CA -1.226 51.851 53.050 0.044 0.000 0.975 321 N CB 0.973 39.226 38.487 -0.389 0.000 1.157 321 N HN 0.451 nan 8.380 nan 0.000 0.465 322 P HA 0.071 nan 4.420 nan 0.000 0.274 322 P C 0.454 177.917 177.300 0.271 0.000 1.231 322 P CA -0.232 63.082 63.100 0.356 0.000 0.790 322 P CB 1.093 33.062 31.700 0.448 0.000 0.951 323 V N 0.600 120.609 119.914 0.158 0.000 2.685 323 V HA 0.060 4.179 4.120 -0.002 0.000 0.244 323 V C 1.206 177.416 176.094 0.192 0.000 1.054 323 V CA 1.185 63.588 62.300 0.172 0.000 1.076 323 V CB -0.664 31.217 31.823 0.097 0.000 0.725 323 V HN 0.686 nan 8.190 nan 0.000 0.467 324 N N -1.115 117.689 118.700 0.173 0.000 2.461 324 N HA 0.144 4.883 4.740 -0.002 0.000 0.284 324 N C 0.170 175.829 175.510 0.248 0.000 1.049 324 N CA -0.394 52.775 53.050 0.198 0.000 0.889 324 N CB 1.993 40.573 38.487 0.156 0.000 1.365 324 N HN 0.219 nan 8.380 nan 0.000 0.499 325 Y N 4.323 124.731 120.300 0.181 0.000 2.181 325 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 325 Y C 1.731 177.741 175.900 0.183 0.000 1.146 325 Y CA 1.747 59.959 58.100 0.187 0.000 1.164 325 Y CB -0.087 38.473 38.460 0.167 0.000 0.982 325 Y HN 0.667 nan 8.280 nan 0.000 0.515 326 F N 0.217 120.320 119.950 0.255 0.000 2.102 326 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 326 F C 2.332 178.157 175.800 0.042 0.000 1.105 326 F CA 1.781 59.871 58.000 0.150 0.000 1.239 326 F CB -0.642 38.441 39.000 0.138 0.000 0.991 326 F HN 0.074 nan 8.300 nan 0.000 0.474 327 A N -0.368 122.549 122.820 0.161 0.000 1.929 327 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 327 A C 1.992 179.545 177.584 -0.052 0.000 1.176 327 A CA 1.768 53.826 52.037 0.035 0.000 0.628 327 A CB -0.593 18.478 19.000 0.117 0.000 0.816 327 A HN 0.571 nan 8.150 nan 0.000 0.444 328 E N -1.194 118.998 120.200 -0.014 0.000 2.364 328 E HA 0.100 4.449 4.350 -0.002 0.000 0.196 328 E C 1.371 177.974 176.600 0.005 0.000 0.990 328 E CA 0.651 57.085 56.400 0.056 0.000 0.886 328 E CB 0.457 30.254 29.700 0.163 0.000 0.866 328 E HN 0.414 nan 8.360 nan 0.000 0.493 329 V N 0.116 119.881 119.914 -0.247 0.000 2.948 329 V HA -0.038 4.081 4.120 -0.002 0.000 0.234 329 V C 1.970 177.805 176.094 -0.433 0.000 1.205 329 V CA 0.669 62.706 62.300 -0.439 0.000 1.234 329 V CB 0.148 31.428 31.823 -0.906 0.000 1.020 329 V HN 0.005 nan 8.190 nan 0.000 0.491 330 E N 1.044 120.947 120.200 -0.494 0.000 2.110 330 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 330 E C 2.100 178.481 176.600 -0.364 0.000 0.988 330 E CA 1.608 57.816 56.400 -0.320 0.000 0.804 330 E CB -0.143 29.409 29.700 -0.247 0.000 0.745 330 E HN 0.617 nan 8.360 nan 0.000 0.458 331 Q N -0.332 119.193 119.800 -0.458 0.000 2.425 331 Q HA 0.142 4.481 4.340 -0.002 0.000 0.204 331 Q C 0.441 176.288 176.000 -0.256 0.000 0.933 331 Q CA -0.242 55.342 55.803 -0.365 0.000 0.939 331 Q CB 0.274 28.788 28.738 -0.374 0.000 1.044 331 Q HN 0.359 nan 8.270 nan 0.000 0.513 332 I N 1.052 121.467 120.570 -0.259 0.000 2.692 332 I HA 0.058 4.227 4.170 -0.002 0.000 0.284 332 I C -0.667 175.206 176.117 -0.408 0.000 1.159 332 I CA -0.114 60.986 61.300 -0.333 0.000 1.423 332 I CB 0.595 38.362 38.000 -0.387 0.000 1.380 332 I HN -0.039 nan 8.210 nan 0.000 0.580 333 A N 7.608 130.089 122.820 -0.565 0.000 2.375 333 A HA 0.658 4.977 4.320 -0.002 0.000 0.295 333 A C -1.340 175.906 177.584 -0.563 0.000 1.066 333 A CA -0.413 51.226 52.037 -0.663 0.000 0.722 333 A CB 0.588 19.012 19.000 -0.960 0.000 1.206 333 A HN 0.571 nan 8.150 nan 0.000 0.435 334 F N 1.587 121.509 119.950 -0.046 0.000 2.436 334 F HA 0.474 5.000 4.527 -0.002 0.000 0.340 334 F C -0.203 175.706 175.800 0.182 0.000 1.113 334 F CA -0.363 57.642 58.000 0.009 0.000 1.022 334 F CB 2.120 41.087 39.000 -0.054 0.000 1.128 334 F HN 0.425 nan 8.300 nan 0.000 0.466 335 D N 4.864 125.406 120.400 0.236 0.000 2.481 335 D HA 0.239 4.878 4.640 -0.002 0.000 0.246 335 D C -2.043 174.243 176.300 -0.023 0.000 1.109 335 D CA -1.567 52.524 54.000 0.152 0.000 0.845 335 D CB 2.119 43.052 40.800 0.223 0.000 1.160 335 D HN 0.161 nan 8.370 nan 0.000 0.534 336 P HA -0.145 nan 4.420 nan 0.000 0.219 336 P C 1.353 178.669 177.300 0.027 0.000 1.146 336 P CA 1.035 64.057 63.100 -0.130 0.000 0.808 336 P CB 0.276 31.817 31.700 -0.265 0.000 0.779 337 S N -2.086 113.630 115.700 0.027 0.000 2.547 337 S HA -0.074 4.395 4.470 -0.002 0.000 0.235 337 S C 0.825 175.479 174.600 0.090 0.000 0.980 337 S CA 0.292 58.537 58.200 0.074 0.000 0.941 337 S CB -1.317 61.931 63.200 0.080 0.000 0.763 337 S HN 0.223 nan 8.310 nan 0.000 0.532 338 N N 1.757 120.514 118.700 0.094 0.000 2.508 338 N HA 0.354 5.093 4.740 -0.002 0.000 0.253 338 N C -1.031 174.572 175.510 0.155 0.000 1.145 338 N CA 0.104 53.213 53.050 0.098 0.000 0.973 338 N CB 0.159 38.693 38.487 0.079 0.000 1.305 338 N HN 0.387 nan 8.380 nan 0.000 0.506 339 M N 2.722 122.380 119.600 0.097 0.000 2.327 339 M HA 0.448 4.927 4.480 -0.002 0.000 0.298 339 M C -2.445 173.812 176.300 -0.073 0.000 1.065 339 M CA -1.716 53.599 55.300 0.025 0.000 0.916 339 M CB 2.563 35.182 32.600 0.032 0.000 1.630 339 M HN 0.219 nan 8.290 nan 0.000 0.442 340 P HA 0.512 nan 4.420 nan 0.000 0.281 340 P C -2.872 174.324 177.300 -0.173 0.000 1.281 340 P CA -1.725 61.272 63.100 -0.173 0.000 0.811 340 P CB -0.302 31.257 31.700 -0.234 0.000 1.154 341 P HA 0.129 nan 4.420 nan 0.000 0.264 341 P C 0.880 178.113 177.300 -0.112 0.000 1.193 341 P CA 1.435 64.487 63.100 -0.080 0.000 0.763 341 P CB -0.185 31.484 31.700 -0.052 0.000 0.810 342 G N 2.335 111.093 108.800 -0.071 0.000 2.231 342 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.206 342 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.206 342 G C -0.067 174.800 174.900 -0.055 0.000 0.996 342 G CA -0.404 44.663 45.100 -0.055 0.000 0.645 342 G HN 0.481 nan 8.290 nan 0.000 0.498 343 I N 1.147 121.649 120.570 -0.112 0.000 2.512 343 I HA 0.557 4.726 4.170 -0.002 0.000 0.287 343 I C -0.485 175.644 176.117 0.020 0.000 1.069 343 I CA -0.666 60.588 61.300 -0.078 0.000 1.056 343 I CB 2.056 39.826 38.000 -0.384 0.000 1.229 343 I HN 0.117 nan 8.210 nan 0.000 0.429 344 E N 3.350 123.640 120.200 0.151 0.000 2.445 344 E HA 0.770 5.119 4.350 -0.002 0.000 0.273 344 E C -0.833 175.946 176.600 0.298 0.000 0.961 344 E CA -1.058 55.454 56.400 0.187 0.000 0.807 344 E CB 2.284 32.078 29.700 0.156 0.000 1.362 344 E HN 0.611 nan 8.360 nan 0.000 0.453 345 A N 0.794 123.744 122.820 0.215 0.000 2.272 345 A HA 0.544 4.863 4.320 -0.002 0.000 0.275 345 A C 0.046 177.670 177.584 0.067 0.000 1.096 345 A CA -0.152 51.965 52.037 0.133 0.000 0.822 345 A CB 0.591 19.608 19.000 0.028 0.000 1.088 345 A HN 0.516 nan 8.150 nan 0.000 0.495 346 S N -0.258 115.380 115.700 -0.104 0.000 2.726 346 S HA 0.681 5.150 4.470 -0.002 0.000 0.308 346 S C -2.326 172.043 174.600 -0.387 0.000 1.115 346 S CA -1.075 57.012 58.200 -0.189 0.000 0.965 346 S CB 1.641 64.706 63.200 -0.225 0.000 1.145 346 S HN 0.478 nan 8.310 nan 0.000 0.532 347 P HA 0.068 nan 4.420 nan 0.000 0.252 347 P C -0.237 176.798 177.300 -0.441 0.000 1.265 347 P CA 0.078 62.842 63.100 -0.560 0.000 0.775 347 P CB -0.581 30.750 31.700 -0.616 0.000 1.128 348 D N 1.485 121.652 120.400 -0.388 0.000 2.502 348 D HA -0.070 4.569 4.640 -0.002 0.000 0.249 348 D C 1.131 177.334 176.300 -0.161 0.000 1.188 348 D CA 0.401 54.306 54.000 -0.158 0.000 0.890 348 D CB 0.810 41.526 40.800 -0.141 0.000 1.140 348 D HN 0.035 nan 8.370 nan 0.000 0.505 349 K N 3.559 123.916 120.400 -0.072 0.000 2.103 349 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 349 K C 1.982 178.550 176.600 -0.053 0.000 1.048 349 K CA 0.997 57.252 56.287 -0.053 0.000 0.930 349 K CB -0.000 32.504 32.500 0.007 0.000 0.716 349 K HN 0.529 nan 8.250 nan 0.000 0.444 350 M N 0.406 119.991 119.600 -0.025 0.000 2.099 350 M HA -0.122 4.357 4.480 -0.002 0.000 0.262 350 M C 2.350 178.550 176.300 -0.166 0.000 1.067 350 M CA 1.162 56.460 55.300 -0.003 0.000 1.124 350 M CB -0.835 31.854 32.600 0.149 0.000 1.353 350 M HN 0.158 nan 8.290 nan 0.000 0.410 351 L N 1.001 121.926 121.223 -0.497 0.000 2.046 351 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 351 L C 2.463 179.135 176.870 -0.331 0.000 1.077 351 L CA 1.799 56.171 54.840 -0.781 0.000 0.747 351 L CB -0.772 40.637 42.059 -1.083 0.000 0.896 351 L HN 0.285 nan 8.230 nan 0.000 0.432 352 Q N -0.183 119.477 119.800 -0.234 0.000 2.096 352 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 352 Q C 2.131 178.102 176.000 -0.049 0.000 0.982 352 Q CA 1.698 57.426 55.803 -0.126 0.000 0.850 352 Q CB -0.850 27.816 28.738 -0.120 0.000 0.901 352 Q HN 0.683 nan 8.270 nan 0.000 0.422 353 G N 0.749 109.524 108.800 -0.042 0.000 2.408 353 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 353 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 353 G C 1.514 176.460 174.900 0.077 0.000 1.150 353 G CA 0.281 45.398 45.100 0.030 0.000 0.776 353 G HN 0.272 nan 8.290 nan 0.000 0.542 354 R N -0.176 120.332 120.500 0.014 0.000 2.189 354 R HA 0.174 4.513 4.340 -0.002 0.000 0.218 354 R C 2.394 178.761 176.300 0.111 0.000 1.074 354 R CA 0.261 56.426 56.100 0.108 0.000 0.991 354 R CB -0.314 29.994 30.300 0.013 0.000 0.883 354 R HN 0.327 nan 8.270 nan 0.000 0.457 355 L N -0.280 120.975 121.223 0.053 0.000 2.191 355 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 355 L C 2.090 179.052 176.870 0.154 0.000 1.103 355 L CA 1.145 56.029 54.840 0.074 0.000 0.769 355 L CB -0.301 41.790 42.059 0.053 0.000 0.908 355 L HN 0.184 nan 8.230 nan 0.000 0.438 356 F N 0.340 120.314 119.950 0.041 0.000 2.243 356 F HA 0.148 4.674 4.527 -0.002 0.000 0.287 356 F C 2.458 178.284 175.800 0.045 0.000 1.067 356 F CA 0.733 58.757 58.000 0.040 0.000 1.304 356 F CB -0.373 38.634 39.000 0.011 0.000 1.087 356 F HN -0.096 nan 8.300 nan 0.000 0.513 357 A N 0.286 122.978 122.820 -0.215 0.000 1.917 357 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 357 A C 2.097 179.418 177.584 -0.439 0.000 1.182 357 A CA 2.171 53.964 52.037 -0.407 0.000 0.633 357 A CB -1.731 17.150 19.000 -0.198 0.000 0.819 357 A HN 0.628 nan 8.150 nan 0.000 0.448 358 Y N 0.246 120.341 120.300 -0.341 0.000 2.089 358 Y HA -0.127 4.422 4.550 -0.002 0.000 0.282 358 Y C 0.061 175.671 175.900 -0.483 0.000 1.139 358 Y CA 1.787 59.636 58.100 -0.419 0.000 1.123 358 Y CB -1.252 37.108 38.460 -0.167 0.000 0.980 358 Y HN 0.320 nan 8.280 nan 0.000 0.493 359 P HA -0.141 nan 4.420 nan 0.000 0.222 359 P C 0.587 177.805 177.300 -0.137 0.000 1.147 359 P CA 1.989 65.133 63.100 0.074 0.000 0.790 359 P CB 0.036 31.858 31.700 0.202 0.000 0.780 360 D N -0.531 119.664 120.400 -0.342 0.000 2.097 360 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 360 D C 2.102 178.220 176.300 -0.303 0.000 0.984 360 D CA 1.516 55.275 54.000 -0.401 0.000 0.826 360 D CB -0.686 39.581 40.800 -0.889 0.000 0.973 360 D HN -0.041 nan 8.370 nan 0.000 0.460 361 T N -1.951 112.360 114.554 -0.405 0.000 2.951 361 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 361 T C 1.447 175.995 174.700 -0.252 0.000 1.073 361 T CA 1.149 63.061 62.100 -0.313 0.000 1.134 361 T CB -0.337 68.290 68.868 -0.401 0.000 0.884 361 T HN 0.325 nan 8.240 nan 0.000 0.479 362 H N -0.004 118.862 119.070 -0.340 0.000 2.395 362 H HA 0.148 4.703 4.556 -0.002 0.000 0.299 362 H C 2.572 177.591 175.328 -0.514 0.000 1.070 362 H CA 0.835 56.519 56.048 -0.607 0.000 1.356 362 H CB 0.187 29.199 29.762 -1.250 0.000 1.401 362 H HN 0.208 nan 8.280 nan 0.000 0.524 363 R N -0.484 119.916 120.500 -0.168 0.000 2.189 363 R HA -0.130 4.209 4.340 -0.002 0.000 0.223 363 R C 1.837 178.158 176.300 0.036 0.000 1.092 363 R CA 1.336 57.454 56.100 0.029 0.000 0.989 363 R CB -0.056 30.299 30.300 0.090 0.000 0.876 363 R HN 0.488 nan 8.270 nan 0.000 0.457 364 H N 0.325 119.348 119.070 -0.078 0.000 2.344 364 H HA 0.087 4.642 4.556 -0.002 0.000 0.307 364 H C 2.177 177.476 175.328 -0.048 0.000 1.057 364 H CA 1.160 57.176 56.048 -0.055 0.000 1.373 364 H CB 0.139 29.859 29.762 -0.070 0.000 1.421 364 H HN -0.095 nan 8.280 nan 0.000 0.532 365 R N -0.156 120.237 120.500 -0.178 0.000 2.073 365 R HA -0.063 4.276 4.340 -0.002 0.000 0.234 365 R C 1.763 177.968 176.300 -0.157 0.000 1.134 365 R CA 2.087 58.066 56.100 -0.201 0.000 0.952 365 R CB -0.082 30.195 30.300 -0.039 0.000 0.850 365 R HN 0.433 nan 8.270 nan 0.000 0.433 366 L N -1.801 119.358 121.223 -0.108 0.000 2.349 366 L HA 0.371 4.710 4.340 -0.002 0.000 0.200 366 L C 0.855 177.718 176.870 -0.011 0.000 1.064 366 L CA 0.305 55.113 54.840 -0.054 0.000 0.821 366 L CB 0.502 42.541 42.059 -0.034 0.000 1.027 366 L HN 0.476 nan 8.230 nan 0.000 0.476 367 G N -1.541 107.270 108.800 0.018 0.000 2.333 367 G HA2 0.003 3.962 3.960 -0.002 0.000 0.330 367 G HA3 0.003 3.962 3.960 -0.002 0.000 0.330 367 G C -2.685 172.288 174.900 0.121 0.000 1.465 367 G CA -0.764 44.361 45.100 0.042 0.000 0.996 367 G HN -0.266 nan 8.290 nan 0.000 0.655 368 P HA -0.103 nan 4.420 nan 0.000 0.216 368 P C 0.984 178.285 177.300 0.002 0.000 1.154 368 P CA 1.613 64.751 63.100 0.064 0.000 0.865 368 P CB -0.012 31.695 31.700 0.012 0.000 0.789 369 N N -1.680 116.954 118.700 -0.110 0.000 2.558 369 N HA 0.061 4.800 4.740 -0.002 0.000 0.281 369 N C 0.781 176.143 175.510 -0.247 0.000 1.219 369 N CA -0.350 52.470 53.050 -0.383 0.000 0.942 369 N CB -0.408 37.667 38.487 -0.686 0.000 1.241 369 N HN 0.311 nan 8.380 nan 0.000 0.511 370 Y N -1.164 119.061 120.300 -0.124 0.000 2.333 370 Y HA -0.056 4.493 4.550 -0.002 0.000 0.290 370 Y C 1.241 177.107 175.900 -0.058 0.000 1.144 370 Y CA 0.705 58.755 58.100 -0.083 0.000 1.228 370 Y CB -0.270 38.141 38.460 -0.081 0.000 0.985 370 Y HN 0.126 nan 8.280 nan 0.000 0.542 371 L N 0.255 121.100 121.223 -0.631 0.000 2.551 371 L HA -0.098 4.242 4.340 -0.002 0.000 0.228 371 L C 1.924 178.791 176.870 -0.005 0.000 1.153 371 L CA 0.798 55.416 54.840 -0.370 0.000 0.851 371 L CB -0.646 41.161 42.059 -0.421 0.000 0.959 371 L HN 0.493 nan 8.230 nan 0.000 0.451 372 H N -0.447 118.543 119.070 -0.133 0.000 2.512 372 H HA 0.137 4.692 4.556 -0.002 0.000 0.279 372 H C 0.890 176.192 175.328 -0.043 0.000 0.999 372 H CA -0.439 55.567 56.048 -0.069 0.000 1.283 372 H CB 0.489 30.221 29.762 -0.048 0.000 1.421 372 H HN 0.204 nan 8.280 nan 0.000 0.554 373 I N 2.814 123.438 120.570 0.090 0.000 2.668 373 I HA -0.090 4.079 4.170 -0.002 0.000 0.285 373 I C -1.373 174.753 176.117 0.016 0.000 1.168 373 I CA -1.325 60.000 61.300 0.041 0.000 1.424 373 I CB 0.760 38.772 38.000 0.019 0.000 1.377 373 I HN -0.032 nan 8.210 nan 0.000 0.560 374 P HA -0.284 nan 4.420 nan 0.000 0.221 374 P C 1.713 179.002 177.300 -0.020 0.000 1.160 374 P CA 1.270 64.344 63.100 -0.043 0.000 0.933 374 P CB 0.134 31.787 31.700 -0.078 0.000 0.793 375 V N -0.777 119.132 119.914 -0.008 0.000 2.720 375 V HA -0.175 3.944 4.120 -0.002 0.000 0.256 375 V C 1.371 177.551 176.094 0.144 0.000 1.082 375 V CA 2.017 64.359 62.300 0.070 0.000 1.101 375 V CB -0.964 30.896 31.823 0.062 0.000 0.693 375 V HN 0.136 nan 8.190 nan 0.000 0.479 376 N N -1.312 117.424 118.700 0.061 0.000 2.254 376 N HA 0.091 4.830 4.740 -0.002 0.000 0.190 376 N C 0.500 176.060 175.510 0.083 0.000 1.107 376 N CA 0.379 53.443 53.050 0.024 0.000 0.869 376 N CB -0.188 38.276 38.487 -0.040 0.000 0.983 376 N HN 0.442 nan 8.380 nan 0.000 0.487 377 C N 4.374 123.751 119.300 0.128 0.000 2.648 377 C HA 0.150 4.609 4.460 -0.002 0.000 0.419 377 C C -1.722 173.415 174.990 0.245 0.000 1.352 377 C CA -1.141 57.952 59.018 0.126 0.000 1.816 377 C CB 0.152 27.940 27.740 0.080 0.000 2.598 377 C HN 0.249 nan 8.230 nan 0.000 0.598 378 P HA 0.079 nan 4.420 nan 0.000 0.230 378 P C 0.016 177.367 177.300 0.086 0.000 1.791 378 P CA 0.090 63.273 63.100 0.139 0.000 1.020 378 P CB -0.566 31.159 31.700 0.042 0.000 1.977 379 Y N 0.757 121.082 120.300 0.042 0.000 2.569 379 Y HA -0.029 4.520 4.550 -0.002 0.000 0.293 379 Y C 1.555 177.437 175.900 -0.030 0.000 1.144 379 Y CA 0.579 58.654 58.100 -0.042 0.000 1.321 379 Y CB -0.651 37.733 38.460 -0.128 0.000 0.982 379 Y HN -0.073 nan 8.280 nan 0.000 0.558 380 R N 1.051 121.328 120.500 -0.372 0.000 2.317 380 R HA 0.472 4.811 4.340 -0.002 0.000 0.208 380 R C -0.016 176.221 176.300 -0.105 0.000 0.914 380 R CA 0.566 56.513 56.100 -0.254 0.000 1.060 380 R CB 0.114 30.225 30.300 -0.314 0.000 1.015 380 R HN 0.438 nan 8.270 nan 0.000 0.498 381 A N 1.549 124.328 122.820 -0.069 0.000 2.430 381 A HA 0.629 4.948 4.320 -0.002 0.000 0.300 381 A C -0.676 176.890 177.584 -0.030 0.000 1.124 381 A CA -0.861 51.150 52.037 -0.043 0.000 0.766 381 A CB 1.386 20.363 19.000 -0.039 0.000 1.328 381 A HN 0.101 nan 8.150 nan 0.000 0.424 382 R N 1.212 121.691 120.500 -0.034 0.000 2.215 382 R HA 0.458 4.797 4.340 -0.002 0.000 0.337 382 R C -1.458 174.814 176.300 -0.048 0.000 1.010 382 R CA -0.565 55.512 56.100 -0.038 0.000 0.871 382 R CB -0.577 29.700 30.300 -0.039 0.000 1.134 382 R HN 0.236 nan 8.270 nan 0.000 0.477 383 V N 2.622 122.505 119.914 -0.051 0.000 2.427 383 V HA 0.571 4.690 4.120 -0.002 0.000 0.268 383 V C 0.344 176.386 176.094 -0.086 0.000 1.046 383 V CA -0.332 61.931 62.300 -0.061 0.000 0.970 383 V CB 0.588 32.380 31.823 -0.053 0.000 1.001 383 V HN 0.883 nan 8.190 nan 0.000 0.476 384 A N 6.178 128.933 122.820 -0.108 0.000 2.414 384 A HA 0.805 5.124 4.320 -0.002 0.000 0.286 384 A C -0.281 177.165 177.584 -0.229 0.000 1.073 384 A CA -0.659 51.281 52.037 -0.162 0.000 0.727 384 A CB 1.044 19.957 19.000 -0.145 0.000 1.215 384 A HN 0.916 nan 8.150 nan 0.000 0.430 385 N N -0.011 118.496 118.700 -0.322 0.000 3.588 385 N HA 0.300 5.039 4.740 -0.002 0.000 0.340 385 N C -0.958 174.135 175.510 -0.695 0.000 1.609 385 N CA -0.594 52.200 53.050 -0.427 0.000 0.811 385 N CB 0.614 39.012 38.487 -0.148 0.000 2.184 385 N HN 0.285 nan 8.380 nan 0.000 0.577 386 Y N 0.011 120.280 120.300 -0.051 0.000 2.636 386 Y HA 0.316 4.865 4.550 -0.002 0.000 0.260 386 Y C 0.126 176.038 175.900 0.019 0.000 1.177 386 Y CA -0.400 57.696 58.100 -0.007 0.000 1.209 386 Y CB 0.505 38.973 38.460 0.014 0.000 1.166 386 Y HN 0.173 nan 8.280 nan 0.000 0.531 387 Q N 1.380 121.211 119.800 0.052 0.000 2.261 387 Q HA 0.528 4.867 4.340 -0.002 0.000 0.252 387 Q C -0.157 175.867 176.000 0.040 0.000 0.915 387 Q CA -0.452 55.384 55.803 0.056 0.000 0.915 387 Q CB 1.362 30.121 28.738 0.035 0.000 1.204 387 Q HN 0.135 nan 8.270 nan 0.000 0.421 388 R N 1.570 122.101 120.500 0.052 0.000 2.781 388 R HA 0.334 4.673 4.340 -0.002 0.000 0.269 388 R C -0.725 175.602 176.300 0.045 0.000 1.025 388 R CA -0.647 55.482 56.100 0.048 0.000 0.914 388 R CB 1.113 31.444 30.300 0.052 0.000 1.236 388 R HN 0.712 nan 8.270 nan 0.000 0.465 389 D N -0.126 120.302 120.400 0.046 0.000 3.396 389 D HA -0.189 4.450 4.640 -0.002 0.000 0.196 389 D C 0.396 176.709 176.300 0.021 0.000 1.347 389 D CA 2.126 56.148 54.000 0.038 0.000 1.106 389 D CB -1.103 39.717 40.800 0.034 0.000 0.619 389 D HN 0.934 nan 8.370 nan 0.000 0.728 390 G N -1.294 107.514 108.800 0.013 0.000 2.712 390 G HA2 0.121 4.080 3.960 -0.002 0.000 0.686 390 G HA3 0.121 4.080 3.960 -0.002 0.000 0.686 390 G C -2.889 172.008 174.900 -0.006 0.000 1.321 390 G CA -0.416 44.682 45.100 -0.004 0.000 0.813 390 G HN 0.500 nan 8.290 nan 0.000 0.599 391 P HA 0.289 nan 4.420 nan 0.000 0.265 391 P C 0.887 178.184 177.300 -0.005 0.000 1.187 391 P CA 0.315 63.415 63.100 0.000 0.000 0.766 391 P CB 0.272 31.973 31.700 0.001 0.000 0.820 392 M N -0.856 118.753 119.600 0.016 0.000 2.249 392 M HA -0.188 4.291 4.480 -0.002 0.000 0.198 392 M C -0.178 176.160 176.300 0.063 0.000 0.394 392 M CA 0.232 55.553 55.300 0.034 0.000 0.427 392 M CB -2.523 30.096 32.600 0.031 0.000 1.307 392 M HN 0.410 nan 8.290 nan 0.000 0.924 393 C N 2.535 121.879 119.300 0.073 0.000 2.619 393 C HA 0.322 4.781 4.460 -0.002 0.000 0.389 393 C C 1.209 176.305 174.990 0.177 0.000 1.314 393 C CA -0.495 58.617 59.018 0.156 0.000 1.678 393 C CB -0.312 27.494 27.740 0.111 0.000 2.398 393 C HN 0.549 nan 8.230 nan 0.000 0.582 394 M N 3.996 123.768 119.600 0.285 0.000 2.082 394 M HA 0.349 4.828 4.480 -0.002 0.000 0.218 394 M C 0.788 177.038 176.300 -0.083 0.000 1.175 394 M CA 0.016 55.352 55.300 0.060 0.000 0.985 394 M CB -0.308 32.306 32.600 0.024 0.000 1.250 394 M HN 0.925 nan 8.290 nan 0.000 0.547 395 Q N 0.356 120.086 119.800 -0.117 0.000 1.202 395 Q HA -0.254 4.085 4.340 -0.002 0.000 0.374 395 Q C 0.184 176.141 176.000 -0.071 0.000 1.006 395 Q CA 1.898 57.627 55.803 -0.125 0.000 0.589 395 Q CB -0.974 27.635 28.738 -0.215 0.000 4.807 395 Q HN 0.869 nan 8.270 nan 0.000 0.528 396 D N -0.327 120.031 120.400 -0.070 0.000 2.369 396 D HA 0.104 4.743 4.640 -0.002 0.000 0.211 396 D C 0.095 176.378 176.300 -0.029 0.000 1.077 396 D CA 0.608 54.583 54.000 -0.041 0.000 0.842 396 D CB -0.120 40.656 40.800 -0.040 0.000 0.947 396 D HN 0.575 nan 8.370 nan 0.000 0.509 397 N N 1.456 120.138 118.700 -0.031 0.000 2.741 397 N HA -0.286 4.453 4.740 -0.002 0.000 0.250 397 N C -0.583 174.916 175.510 -0.019 0.000 1.115 397 N CA 1.236 54.286 53.050 0.000 0.000 0.724 397 N CB -1.538 36.964 38.487 0.024 0.000 1.090 397 N HN 0.470 nan 8.380 nan 0.000 0.558 398 Q N -3.311 116.462 119.800 -0.045 0.000 2.506 398 Q HA -0.188 4.151 4.340 -0.002 0.000 0.268 398 Q C 1.033 177.006 176.000 -0.044 0.000 1.002 398 Q CA 1.233 57.001 55.803 -0.058 0.000 1.052 398 Q CB -1.735 26.955 28.738 -0.079 0.000 1.383 398 Q HN 1.007 nan 8.270 nan 0.000 0.537 399 G N -0.624 108.157 108.800 -0.031 0.000 2.614 399 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.303 399 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.303 399 G C 0.503 175.394 174.900 -0.014 0.000 1.270 399 G CA 0.322 45.409 45.100 -0.022 0.000 0.988 399 G HN 0.906 nan 8.290 nan 0.000 0.551 400 G N 0.457 109.250 108.800 -0.012 0.000 3.434 400 G HA2 0.653 4.612 3.960 -0.002 0.000 0.258 400 G HA3 0.653 4.612 3.960 -0.002 0.000 0.258 400 G C 0.662 175.557 174.900 -0.008 0.000 1.128 400 G CA 1.194 46.289 45.100 -0.007 0.000 0.792 400 G HN 1.772 nan 8.290 nan 0.000 0.539 401 A N 1.109 123.919 122.820 -0.016 0.000 2.498 401 A HA 0.512 4.831 4.320 -0.002 0.000 0.239 401 A C -1.943 175.641 177.584 0.001 0.000 1.068 401 A CA -0.762 51.264 52.037 -0.019 0.000 0.766 401 A CB 0.050 19.015 19.000 -0.058 0.000 1.003 401 A HN 0.187 nan 8.150 nan 0.000 0.497 402 P HA -0.013 nan 4.420 nan 0.000 0.261 402 P C 0.245 177.613 177.300 0.113 0.000 1.183 402 P CA 0.497 63.615 63.100 0.031 0.000 0.761 402 P CB 0.193 31.877 31.700 -0.027 0.000 0.785 403 N N 2.407 121.239 118.700 0.220 0.000 2.276 403 N HA 0.026 4.765 4.740 -0.002 0.000 0.212 403 N C -0.531 175.270 175.510 0.485 0.000 1.127 403 N CA -0.575 52.673 53.050 0.331 0.000 0.834 403 N CB -0.099 38.520 38.487 0.221 0.000 1.014 403 N HN 0.420 nan 8.380 nan 0.000 0.491 404 Y N -2.553 117.928 120.300 0.300 0.000 2.512 404 Y HA 0.634 5.183 4.550 -0.002 0.000 0.348 404 Y C -1.722 174.053 175.900 -0.208 0.000 0.990 404 Y CA -1.763 56.366 58.100 0.048 0.000 1.033 404 Y CB 0.939 39.425 38.460 0.043 0.000 1.259 404 Y HN -0.086 nan 8.280 nan 0.000 0.461 405 Y N 4.725 124.690 120.300 -0.559 0.000 2.391 405 Y HA 0.673 5.222 4.550 -0.002 0.000 0.341 405 Y C -2.510 173.268 175.900 -0.204 0.000 0.965 405 Y CA -2.882 54.827 58.100 -0.652 0.000 1.067 405 Y CB 1.758 39.563 38.460 -1.091 0.000 1.199 405 Y HN 0.754 nan 8.280 nan 0.000 0.450 406 P HA 0.339 nan 4.420 nan 0.000 0.276 406 P C -1.579 175.614 177.300 -0.179 0.000 1.252 406 P CA -0.424 62.292 63.100 -0.640 0.000 0.802 406 P CB 1.410 32.780 31.700 -0.550 0.000 1.035 407 N N -1.514 117.102 118.700 -0.141 0.000 2.494 407 N HA 0.125 4.864 4.740 -0.002 0.000 0.270 407 N C -0.809 174.719 175.510 0.030 0.000 1.285 407 N CA -0.765 52.276 53.050 -0.014 0.000 0.812 407 N CB 1.278 39.547 38.487 -0.363 0.000 1.557 407 N HN 0.208 nan 8.380 nan 0.000 0.487 408 S N 0.379 116.101 115.700 0.037 0.000 2.552 408 S HA 0.308 4.777 4.470 -0.002 0.000 0.246 408 S C -0.587 173.672 174.600 -0.569 0.000 1.019 408 S CA -0.479 57.564 58.200 -0.262 0.000 1.045 408 S CB -0.864 62.115 63.200 -0.368 0.000 0.784 408 S HN 0.488 nan 8.310 nan 0.000 0.453 409 F N 0.731 120.692 119.950 0.019 0.000 2.764 409 F HA 0.376 4.902 4.527 -0.002 0.000 0.310 409 F C 1.472 177.285 175.800 0.021 0.000 1.124 409 F CA -0.489 57.526 58.000 0.025 0.000 1.252 409 F CB 0.451 39.472 39.000 0.035 0.000 1.010 409 F HN 0.289 nan 8.300 nan 0.000 0.518 410 G N 0.777 109.643 108.800 0.110 0.000 2.143 410 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.248 410 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.248 410 G C 0.521 175.480 174.900 0.097 0.000 0.991 410 G CA 0.028 45.181 45.100 0.089 0.000 0.689 410 G HN 0.688 nan 8.290 nan 0.000 0.522 411 A N 0.086 122.988 122.820 0.137 0.000 2.310 411 A HA 0.740 5.059 4.320 -0.002 0.000 0.260 411 A C -1.113 176.545 177.584 0.123 0.000 1.112 411 A CA -0.607 51.498 52.037 0.114 0.000 0.804 411 A CB -0.047 19.074 19.000 0.201 0.000 1.081 411 A HN 0.235 nan 8.150 nan 0.000 0.499 412 P HA 0.101 nan 4.420 nan 0.000 0.264 412 P C -0.548 176.785 177.300 0.055 0.000 1.179 412 P CA 0.578 63.658 63.100 -0.033 0.000 0.763 412 P CB 0.348 31.916 31.700 -0.220 0.000 0.806 413 E N 1.654 121.876 120.200 0.038 0.000 2.238 413 E HA 0.134 4.483 4.350 -0.002 0.000 0.267 413 E C -0.155 176.467 176.600 0.036 0.000 0.887 413 E CA -0.713 55.753 56.400 0.109 0.000 0.769 413 E CB 1.589 31.384 29.700 0.158 0.000 1.187 413 E HN 0.475 nan 8.360 nan 0.000 0.416 414 Q N 1.134 120.986 119.800 0.088 0.000 2.395 414 Q HA 0.058 4.397 4.340 -0.002 0.000 0.271 414 Q C -0.258 175.779 176.000 0.062 0.000 1.026 414 Q CA 0.100 55.939 55.803 0.061 0.000 0.900 414 Q CB 0.930 29.747 28.738 0.132 0.000 1.266 414 Q HN 0.349 nan 8.270 nan 0.000 0.430 415 Q N 2.878 122.699 119.800 0.035 0.000 2.394 415 Q HA 0.211 4.550 4.340 -0.002 0.000 0.259 415 Q C -2.095 173.922 176.000 0.028 0.000 1.021 415 Q CA -2.156 53.663 55.803 0.027 0.000 0.805 415 Q CB 1.365 30.109 28.738 0.010 0.000 1.226 415 Q HN 0.503 nan 8.270 nan 0.000 0.476 416 P HA -0.243 nan 4.420 nan 0.000 0.216 416 P C 1.119 178.432 177.300 0.022 0.000 1.154 416 P CA 1.811 64.928 63.100 0.028 0.000 0.865 416 P CB 0.231 31.946 31.700 0.025 0.000 0.789 417 S N -0.842 114.868 115.700 0.016 0.000 2.442 417 S HA -0.084 4.385 4.470 -0.002 0.000 0.236 417 S C 1.941 176.549 174.600 0.012 0.000 1.007 417 S CA 1.034 59.241 58.200 0.012 0.000 0.965 417 S CB -1.160 62.044 63.200 0.007 0.000 0.773 417 S HN 0.153 nan 8.310 nan 0.000 0.504 418 A N 0.645 123.472 122.820 0.012 0.000 2.208 418 A HA 0.410 4.729 4.320 -0.002 0.000 0.209 418 A C 0.749 178.345 177.584 0.021 0.000 1.161 418 A CA -0.223 51.820 52.037 0.009 0.000 0.782 418 A CB -0.449 18.553 19.000 0.004 0.000 0.816 418 A HN 0.448 nan 8.150 nan 0.000 0.477 419 L N 1.430 122.670 121.223 0.028 0.000 2.559 419 L HA 0.047 4.386 4.340 -0.002 0.000 0.282 419 L C 0.303 177.201 176.870 0.047 0.000 1.232 419 L CA 0.395 55.256 54.840 0.036 0.000 0.885 419 L CB -0.086 41.992 42.059 0.031 0.000 1.131 419 L HN 0.395 nan 8.230 nan 0.000 0.498 420 E N 1.908 122.142 120.200 0.057 0.000 2.392 420 E HA 0.139 4.488 4.350 -0.002 0.000 0.259 420 E C -0.631 176.033 176.600 0.108 0.000 1.108 420 E CA -0.250 56.202 56.400 0.086 0.000 0.916 420 E CB 0.307 30.058 29.700 0.086 0.000 0.989 420 E HN 0.551 nan 8.360 nan 0.000 0.432 421 H N 0.227 119.324 119.070 0.045 0.000 2.722 421 H HA 0.195 4.750 4.556 -0.002 0.000 0.328 421 H C -0.840 174.528 175.328 0.066 0.000 1.067 421 H CA -0.155 55.918 56.048 0.042 0.000 1.447 421 H CB 0.584 30.369 29.762 0.039 0.000 1.469 421 H HN 0.254 nan 8.280 nan 0.000 0.544 422 S N 5.521 120.965 115.700 -0.427 0.000 2.508 422 S HA 0.425 4.894 4.470 -0.002 0.000 0.284 422 S C -0.244 174.181 174.600 -0.291 0.000 1.192 422 S CA -0.729 57.327 58.200 -0.240 0.000 1.070 422 S CB 0.616 63.725 63.200 -0.151 0.000 1.004 422 S HN 0.534 nan 8.310 nan 0.000 0.493 423 I N 2.178 122.729 120.570 -0.031 0.000 2.608 423 I HA 0.318 4.487 4.170 -0.002 0.000 0.295 423 I C -0.323 175.693 176.117 -0.169 0.000 1.049 423 I CA -0.925 60.343 61.300 -0.054 0.000 1.063 423 I CB 2.129 40.128 38.000 -0.001 0.000 1.248 423 I HN 0.468 nan 8.210 nan 0.000 0.424 424 Q N 4.849 124.517 119.800 -0.220 0.000 2.288 424 Q HA 0.359 4.699 4.340 -0.002 0.000 0.254 424 Q C -2.072 173.705 176.000 -0.372 0.000 0.932 424 Q CA 0.513 56.217 55.803 -0.166 0.000 0.902 424 Q CB 0.721 29.412 28.738 -0.078 0.000 1.203 424 Q HN 0.398 nan 8.270 nan 0.000 0.415 425 Y N 1.103 121.424 120.300 0.035 0.000 2.524 425 Y HA 0.625 5.174 4.550 -0.002 0.000 0.347 425 Y C -0.537 175.376 175.900 0.021 0.000 1.005 425 Y CA -0.538 57.576 58.100 0.023 0.000 1.025 425 Y CB 2.560 41.025 38.460 0.008 0.000 1.275 425 Y HN 0.795 nan 8.280 nan 0.000 0.460 426 S N 0.622 116.432 115.700 0.184 0.000 2.537 426 S HA 0.974 5.443 4.470 -0.002 0.000 0.270 426 S C -0.517 174.144 174.600 0.101 0.000 1.142 426 S CA -0.268 58.001 58.200 0.116 0.000 0.870 426 S CB 2.127 65.374 63.200 0.079 0.000 1.112 426 S HN 1.660 nan 8.310 nan 0.000 0.466 427 G N 0.948 109.808 108.800 0.100 0.000 2.369 427 G HA2 0.263 4.222 3.960 -0.002 0.000 0.295 427 G HA3 0.263 4.222 3.960 -0.002 0.000 0.295 427 G C -1.836 173.160 174.900 0.161 0.000 1.298 427 G CA -0.994 44.180 45.100 0.123 0.000 0.940 427 G HN 0.832 nan 8.290 nan 0.000 0.536 428 E N -0.953 119.398 120.200 0.252 0.000 2.354 428 E HA 0.412 4.761 4.350 -0.002 0.000 0.269 428 E C -0.255 176.505 176.600 0.268 0.000 1.036 428 E CA -0.473 56.054 56.400 0.212 0.000 0.876 428 E CB 2.194 31.985 29.700 0.152 0.000 1.009 428 E HN 0.264 nan 8.360 nan 0.000 0.416 429 V N 5.045 125.040 119.914 0.135 0.000 2.339 429 V HA 0.242 4.361 4.120 -0.002 0.000 0.261 429 V C 0.191 176.309 176.094 0.040 0.000 1.058 429 V CA 0.223 62.594 62.300 0.118 0.000 0.897 429 V CB -0.582 31.277 31.823 0.059 0.000 1.052 429 V HN 0.650 nan 8.190 nan 0.000 0.480 430 R N 3.750 124.266 120.500 0.027 0.000 2.826 430 R HA 0.595 4.934 4.340 -0.002 0.000 0.269 430 R C -1.144 175.048 176.300 -0.180 0.000 1.031 430 R CA -1.252 54.746 56.100 -0.169 0.000 0.900 430 R CB 1.497 31.579 30.300 -0.363 0.000 1.318 430 R HN 0.291 nan 8.270 nan 0.000 0.447 431 R N 0.835 121.206 120.500 -0.215 0.000 2.210 431 R HA 0.293 4.632 4.340 -0.002 0.000 0.338 431 R C -1.048 175.132 176.300 -0.199 0.000 1.062 431 R CA -0.185 55.858 56.100 -0.094 0.000 0.902 431 R CB 0.294 30.562 30.300 -0.054 0.000 1.050 431 R HN 0.263 nan 8.270 nan 0.000 0.461 432 F N 1.872 121.829 119.950 0.012 0.000 2.405 432 F HA 0.152 4.678 4.527 -0.002 0.000 0.355 432 F C 0.961 176.774 175.800 0.023 0.000 1.121 432 F CA -0.862 57.150 58.000 0.019 0.000 1.112 432 F CB 0.805 39.819 39.000 0.023 0.000 1.126 432 F HN 0.406 nan 8.300 nan 0.000 0.481 433 N N 1.427 120.217 118.700 0.150 0.000 2.483 433 N HA 0.056 4.795 4.740 -0.002 0.000 0.264 433 N C 0.541 176.122 175.510 0.117 0.000 1.197 433 N CA 0.259 53.371 53.050 0.104 0.000 0.927 433 N CB 0.781 39.304 38.487 0.060 0.000 1.065 433 N HN 0.713 nan 8.380 nan 0.000 0.461 434 T N -0.235 114.375 114.554 0.095 0.000 3.145 434 T HA 0.354 4.703 4.350 -0.002 0.000 0.281 434 T C 1.291 176.026 174.700 0.058 0.000 1.003 434 T CA 0.081 62.231 62.100 0.084 0.000 0.901 434 T CB 0.048 68.969 68.868 0.090 0.000 1.112 434 T HN 0.355 nan 8.240 nan 0.000 0.535 435 A N 2.747 125.594 122.820 0.046 0.000 1.972 435 A HA -0.011 4.308 4.320 -0.002 0.000 0.219 435 A C 1.974 179.566 177.584 0.014 0.000 1.169 435 A CA 1.019 53.069 52.037 0.022 0.000 0.635 435 A CB -0.457 18.550 19.000 0.013 0.000 0.810 435 A HN 0.493 nan 8.150 nan 0.000 0.446 436 N N 0.882 119.598 118.700 0.026 0.000 2.276 436 N HA 0.072 4.811 4.740 -0.002 0.000 0.212 436 N C -0.776 174.753 175.510 0.033 0.000 1.127 436 N CA 0.024 53.087 53.050 0.022 0.000 0.834 436 N CB 0.001 38.502 38.487 0.022 0.000 1.014 436 N HN 0.407 nan 8.380 nan 0.000 0.491 437 D N 0.579 121.005 120.400 0.042 0.000 2.384 437 D HA -0.032 4.607 4.640 -0.002 0.000 0.244 437 D C 0.313 176.644 176.300 0.051 0.000 1.251 437 D CA 0.073 54.110 54.000 0.061 0.000 0.961 437 D CB 0.690 41.533 40.800 0.072 0.000 1.116 437 D HN 0.035 nan 8.370 nan 0.000 0.484 438 D N 0.345 120.799 120.400 0.091 0.000 2.434 438 D HA -0.061 4.578 4.640 -0.002 0.000 0.252 438 D C -0.039 176.247 176.300 -0.023 0.000 1.185 438 D CA 0.226 54.271 54.000 0.076 0.000 0.886 438 D CB 0.392 41.330 40.800 0.230 0.000 1.148 438 D HN 0.173 nan 8.370 nan 0.000 0.483 439 N N 2.783 121.460 118.700 -0.039 0.000 2.171 439 N HA 0.006 4.745 4.740 -0.002 0.000 0.212 439 N C 1.082 176.532 175.510 -0.100 0.000 1.184 439 N CA 0.204 53.206 53.050 -0.079 0.000 0.888 439 N CB 1.243 39.689 38.487 -0.069 0.000 1.038 439 N HN 0.431 nan 8.380 nan 0.000 0.517 440 V N -4.099 115.768 119.914 -0.079 0.000 3.350 440 V HA 0.189 4.308 4.120 -0.002 0.000 0.246 440 V C 1.896 177.958 176.094 -0.053 0.000 1.363 440 V CA 0.338 62.602 62.300 -0.061 0.000 1.162 440 V CB -0.133 31.678 31.823 -0.020 0.000 0.947 440 V HN -0.135 nan 8.190 nan 0.000 0.454 441 T N 1.098 115.634 114.554 -0.029 0.000 2.607 441 T HA -0.281 4.068 4.350 -0.002 0.000 0.267 441 T C 1.931 176.605 174.700 -0.043 0.000 1.049 441 T CA 2.774 64.888 62.100 0.023 0.000 1.162 441 T CB -0.468 68.503 68.868 0.171 0.000 0.863 441 T HN 0.592 nan 8.240 nan 0.000 0.424 442 Q N 0.225 119.891 119.800 -0.223 0.000 2.224 442 Q HA -0.054 4.285 4.340 -0.002 0.000 0.203 442 Q C 2.615 178.410 176.000 -0.341 0.000 0.970 442 Q CA 0.979 56.610 55.803 -0.287 0.000 0.865 442 Q CB -0.366 28.093 28.738 -0.465 0.000 0.922 442 Q HN 0.416 nan 8.270 nan 0.000 0.445 443 V N 0.705 120.368 119.914 -0.417 0.000 2.358 443 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 443 V C 2.282 178.480 176.094 0.173 0.000 1.047 443 V CA 1.999 64.200 62.300 -0.164 0.000 1.035 443 V CB -0.611 31.173 31.823 -0.066 0.000 0.658 443 V HN 0.294 nan 8.190 nan 0.000 0.452 444 R N 0.595 121.177 120.500 0.137 0.000 2.096 444 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 444 R C 2.277 178.715 176.300 0.230 0.000 1.127 444 R CA 1.551 57.789 56.100 0.230 0.000 0.968 444 R CB -0.478 29.932 30.300 0.183 0.000 0.861 444 R HN 0.471 nan 8.270 nan 0.000 0.440 445 A N 0.247 123.167 122.820 0.167 0.000 1.933 445 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 445 A C 1.963 179.657 177.584 0.184 0.000 1.175 445 A CA 1.286 53.414 52.037 0.153 0.000 0.628 445 A CB -0.739 18.339 19.000 0.130 0.000 0.814 445 A HN 0.553 nan 8.150 nan 0.000 0.444 446 F N -1.075 118.937 119.950 0.103 0.000 2.084 446 F HA -0.152 4.374 4.527 -0.002 0.000 0.296 446 F C 2.145 177.995 175.800 0.084 0.000 1.111 446 F CA 1.875 59.949 58.000 0.124 0.000 1.224 446 F CB -0.594 38.532 39.000 0.209 0.000 0.991 446 F HN 0.341 nan 8.300 nan 0.000 0.471 447 Y N 0.251 120.583 120.300 0.054 0.000 2.165 447 Y HA -0.216 4.333 4.550 -0.002 0.000 0.286 447 Y C 2.123 177.881 175.900 -0.237 0.000 1.155 447 Y CA 2.220 60.214 58.100 -0.177 0.000 1.164 447 Y CB -0.484 37.898 38.460 -0.131 0.000 0.978 447 Y HN -0.022 nan 8.280 nan 0.000 0.513 448 V N 0.176 120.062 119.914 -0.047 0.000 2.331 448 V HA -0.225 3.894 4.120 -0.002 0.000 0.242 448 V C 1.382 177.390 176.094 -0.145 0.000 1.034 448 V CA 2.378 64.616 62.300 -0.103 0.000 1.027 448 V CB -0.512 31.357 31.823 0.077 0.000 0.667 448 V HN 0.410 nan 8.190 nan 0.000 0.457 449 N N -0.630 118.016 118.700 -0.090 0.000 2.482 449 N HA 0.001 4.740 4.740 -0.002 0.000 0.179 449 N C 1.575 177.011 175.510 -0.124 0.000 1.039 449 N CA 0.558 53.560 53.050 -0.081 0.000 0.884 449 N CB 0.237 38.719 38.487 -0.009 0.000 1.113 449 N HN 0.179 nan 8.380 nan 0.000 0.440 450 V N 1.613 121.427 119.914 -0.167 0.000 2.515 450 V HA -0.036 4.083 4.120 -0.002 0.000 0.250 450 V C 0.823 176.715 176.094 -0.337 0.000 1.058 450 V CA 1.105 63.282 62.300 -0.206 0.000 1.064 450 V CB -0.390 31.335 31.823 -0.163 0.000 0.675 450 V HN 0.206 nan 8.190 nan 0.000 0.461 451 L N 0.935 121.862 121.223 -0.493 0.000 2.344 451 L HA 0.434 4.773 4.340 -0.002 0.000 0.272 451 L C -0.009 176.653 176.870 -0.347 0.000 1.035 451 L CA -0.621 53.946 54.840 -0.456 0.000 0.807 451 L CB 1.458 43.147 42.059 -0.616 0.000 1.237 451 L HN 0.339 nan 8.230 nan 0.000 0.442 452 N N -0.596 117.945 118.700 -0.265 0.000 2.604 452 N HA 0.109 4.848 4.740 -0.002 0.000 0.297 452 N C 0.432 175.804 175.510 -0.230 0.000 1.266 452 N CA -0.769 52.154 53.050 -0.212 0.000 0.961 452 N CB 0.499 38.902 38.487 -0.140 0.000 1.166 452 N HN 0.618 nan 8.380 nan 0.000 0.601 453 E N -0.570 119.522 120.200 -0.179 0.000 2.085 453 E HA -0.310 4.039 4.350 -0.002 0.000 0.194 453 E C 1.264 177.788 176.600 -0.126 0.000 0.994 453 E CA 1.323 57.626 56.400 -0.162 0.000 0.801 453 E CB -0.017 29.613 29.700 -0.117 0.000 0.743 453 E HN 0.765 nan 8.360 nan 0.000 0.453 454 E N 0.042 120.182 120.200 -0.100 0.000 2.077 454 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 454 E C 2.095 178.653 176.600 -0.071 0.000 0.989 454 E CA 1.275 57.634 56.400 -0.068 0.000 0.800 454 E CB 0.031 29.697 29.700 -0.056 0.000 0.746 454 E HN 0.370 nan 8.360 nan 0.000 0.452 455 Q N -0.073 119.661 119.800 -0.110 0.000 2.119 455 Q HA -0.090 4.249 4.340 -0.002 0.000 0.201 455 Q C 2.332 178.253 176.000 -0.132 0.000 0.972 455 Q CA 1.059 56.793 55.803 -0.116 0.000 0.847 455 Q CB -0.044 28.601 28.738 -0.156 0.000 0.903 455 Q HN 0.191 nan 8.270 nan 0.000 0.433 456 R N 0.803 121.177 120.500 -0.210 0.000 2.096 456 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 456 R C 2.256 178.537 176.300 -0.032 0.000 1.127 456 R CA 1.154 57.108 56.100 -0.244 0.000 0.968 456 R CB -0.153 29.865 30.300 -0.469 0.000 0.861 456 R HN 0.137 nan 8.270 nan 0.000 0.440 457 K N 1.036 121.447 120.400 0.018 0.000 2.009 457 K HA -0.181 4.138 4.320 -0.002 0.000 0.210 457 K C 2.128 178.762 176.600 0.058 0.000 1.049 457 K CA 1.464 57.835 56.287 0.139 0.000 0.929 457 K CB 0.015 32.583 32.500 0.112 0.000 0.714 457 K HN 0.056 nan 8.250 nan 0.000 0.440 458 R N 0.397 120.914 120.500 0.028 0.000 2.081 458 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 458 R C 2.432 178.766 176.300 0.056 0.000 1.131 458 R CA 1.397 57.518 56.100 0.036 0.000 0.960 458 R CB -0.493 29.823 30.300 0.026 0.000 0.856 458 R HN 0.213 nan 8.270 nan 0.000 0.436 459 L N 0.744 121.999 121.223 0.053 0.000 1.990 459 L HA -0.261 4.078 4.340 -0.002 0.000 0.213 459 L C 2.090 179.006 176.870 0.075 0.000 1.072 459 L CA 1.816 56.724 54.840 0.112 0.000 0.755 459 L CB -0.744 41.376 42.059 0.101 0.000 0.889 459 L HN 0.210 nan 8.230 nan 0.000 0.432 460 C N 0.554 119.850 119.300 -0.007 0.000 2.429 460 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 460 C C 2.605 177.495 174.990 -0.167 0.000 1.262 460 C CA 0.981 59.911 59.018 -0.146 0.000 1.733 460 C CB -1.233 26.287 27.740 -0.366 0.000 2.010 460 C HN 0.734 nan 8.230 nan 0.000 0.483 461 E N 1.134 121.276 120.200 -0.097 0.000 2.208 461 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 461 E C 1.351 178.007 176.600 0.093 0.000 0.988 461 E CA 0.837 57.241 56.400 0.007 0.000 0.828 461 E CB -0.409 29.312 29.700 0.036 0.000 0.763 461 E HN 0.581 nan 8.360 nan 0.000 0.478 462 N N 1.426 120.200 118.700 0.123 0.000 2.135 462 N HA -0.041 4.698 4.740 -0.002 0.000 0.186 462 N C 1.969 177.639 175.510 0.266 0.000 1.027 462 N CA 0.899 54.106 53.050 0.262 0.000 0.849 462 N CB -0.153 38.559 38.487 0.375 0.000 1.002 462 N HN 0.230 nan 8.380 nan 0.000 0.425 463 I N 1.093 121.654 120.570 -0.015 0.000 2.113 463 I HA -0.238 3.931 4.170 -0.002 0.000 0.238 463 I C 2.294 178.253 176.117 -0.262 0.000 1.070 463 I CA 1.165 62.212 61.300 -0.422 0.000 1.332 463 I CB -0.394 37.267 38.000 -0.565 0.000 1.044 463 I HN 0.053 nan 8.210 nan 0.000 0.402 464 A N 0.960 123.659 122.820 -0.203 0.000 1.940 464 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 464 A C 2.412 179.864 177.584 -0.219 0.000 1.176 464 A CA 1.972 53.916 52.037 -0.156 0.000 0.631 464 A CB -1.501 17.521 19.000 0.037 0.000 0.814 464 A HN 0.510 nan 8.150 nan 0.000 0.446 465 G N -1.821 106.913 108.800 -0.110 0.000 2.442 465 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.219 465 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.219 465 G C 1.611 176.433 174.900 -0.130 0.000 1.141 465 G CA 1.270 46.230 45.100 -0.234 0.000 0.763 465 G HN 0.764 nan 8.290 nan 0.000 0.554 466 H N -0.549 118.513 119.070 -0.014 0.000 2.418 466 H HA 0.128 4.683 4.556 -0.002 0.000 0.300 466 H C 2.380 177.726 175.328 0.030 0.000 1.041 466 H CA 0.629 56.755 56.048 0.129 0.000 1.364 466 H CB 0.182 30.229 29.762 0.474 0.000 1.439 466 H HN 0.226 nan 8.280 nan 0.000 0.540 467 L N 2.730 123.815 121.223 -0.231 0.000 2.191 467 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 467 L C 2.408 179.019 176.870 -0.431 0.000 1.103 467 L CA 1.704 56.160 54.840 -0.641 0.000 0.769 467 L CB -0.512 40.943 42.059 -1.007 0.000 0.908 467 L HN 0.299 nan 8.230 nan 0.000 0.438 468 K N -1.781 118.402 120.400 -0.361 0.000 2.211 468 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 468 K C 1.178 177.647 176.600 -0.219 0.000 1.047 468 K CA 1.738 57.851 56.287 -0.290 0.000 0.935 468 K CB -0.506 31.733 32.500 -0.434 0.000 0.728 468 K HN 0.301 nan 8.250 nan 0.000 0.452 469 D N 0.959 121.218 120.400 -0.235 0.000 2.349 469 D HA 0.092 4.731 4.640 -0.002 0.000 0.224 469 D C 0.176 176.396 176.300 -0.133 0.000 1.029 469 D CA 0.420 54.321 54.000 -0.165 0.000 0.879 469 D CB 0.373 41.076 40.800 -0.162 0.000 0.906 469 D HN 0.430 nan 8.370 nan 0.000 0.528 470 A N 0.514 123.239 122.820 -0.158 0.000 2.279 470 A HA 0.317 4.636 4.320 -0.002 0.000 0.303 470 A C 0.477 177.990 177.584 -0.118 0.000 1.108 470 A CA -0.526 51.441 52.037 -0.118 0.000 0.830 470 A CB 0.936 19.868 19.000 -0.112 0.000 1.106 470 A HN -0.040 nan 8.150 nan 0.000 0.493 471 Q N 0.318 120.055 119.800 -0.105 0.000 2.479 471 Q HA 0.030 4.369 4.340 -0.002 0.000 0.267 471 Q C 0.840 176.787 176.000 -0.089 0.000 1.071 471 Q CA -0.445 55.330 55.803 -0.046 0.000 0.935 471 Q CB 0.365 29.153 28.738 0.082 0.000 1.295 471 Q HN 0.651 nan 8.270 nan 0.000 0.476 472 I N 1.425 122.007 120.570 0.020 0.000 2.208 472 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 472 I C 2.139 178.279 176.117 0.040 0.000 1.097 472 I CA 1.633 62.947 61.300 0.022 0.000 1.363 472 I CB -1.192 36.846 38.000 0.062 0.000 1.051 472 I HN 0.739 nan 8.210 nan 0.000 0.413 473 F N 1.144 121.095 119.950 0.001 0.000 2.216 473 F HA -0.088 4.438 4.527 -0.002 0.000 0.300 473 F C 2.298 178.107 175.800 0.014 0.000 1.085 473 F CA 1.235 59.239 58.000 0.007 0.000 1.326 473 F CB -1.054 37.952 39.000 0.010 0.000 1.027 473 F HN -0.094 nan 8.300 nan 0.000 0.497 474 I N 0.602 120.651 120.570 -0.868 0.000 2.353 474 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 474 I C 2.490 178.455 176.117 -0.252 0.000 1.119 474 I CA 1.099 62.020 61.300 -0.632 0.000 1.417 474 I CB -0.648 36.986 38.000 -0.610 0.000 1.078 474 I HN 0.283 nan 8.210 nan 0.000 0.421 475 Q N 0.715 120.384 119.800 -0.218 0.000 2.050 475 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 475 Q C 2.232 178.173 176.000 -0.099 0.000 0.980 475 Q CA 1.188 56.887 55.803 -0.173 0.000 0.840 475 Q CB -0.078 28.572 28.738 -0.147 0.000 0.898 475 Q HN 0.315 nan 8.270 nan 0.000 0.424 476 K N 1.129 121.496 120.400 -0.055 0.000 2.032 476 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 476 K C 1.968 178.561 176.600 -0.012 0.000 1.048 476 K CA 1.272 57.551 56.287 -0.013 0.000 0.927 476 K CB -0.326 32.191 32.500 0.027 0.000 0.712 476 K HN -0.012 nan 8.250 nan 0.000 0.441 477 K N 0.986 121.380 120.400 -0.011 0.000 2.063 477 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 477 K C 1.923 178.497 176.600 -0.042 0.000 1.048 477 K CA 1.501 57.783 56.287 -0.008 0.000 0.928 477 K CB -0.393 32.116 32.500 0.014 0.000 0.713 477 K HN 0.135 nan 8.250 nan 0.000 0.442 478 A N -0.111 122.685 122.820 -0.039 0.000 1.898 478 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 478 A C 2.298 179.831 177.584 -0.085 0.000 1.181 478 A CA 1.738 53.738 52.037 -0.062 0.000 0.620 478 A CB -0.724 18.285 19.000 0.016 0.000 0.819 478 A HN 0.128 nan 8.150 nan 0.000 0.442 479 V N 0.317 120.245 119.914 0.024 0.000 2.407 479 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 479 V C 2.525 178.628 176.094 0.016 0.000 1.055 479 V CA 2.351 64.706 62.300 0.091 0.000 1.049 479 V CB -0.647 31.191 31.823 0.025 0.000 0.662 479 V HN 0.694 nan 8.190 nan 0.000 0.455 480 K N 0.234 120.615 120.400 -0.031 0.000 2.063 480 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 480 K C 2.016 178.561 176.600 -0.092 0.000 1.048 480 K CA 1.862 58.123 56.287 -0.043 0.000 0.928 480 K CB -0.147 32.332 32.500 -0.034 0.000 0.713 480 K HN 0.445 nan 8.250 nan 0.000 0.442 481 N N 0.226 118.816 118.700 -0.183 0.000 2.120 481 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 481 N C 1.637 176.942 175.510 -0.342 0.000 1.024 481 N CA 1.241 54.117 53.050 -0.291 0.000 0.852 481 N CB -0.432 37.799 38.487 -0.428 0.000 1.003 481 N HN 0.134 nan 8.380 nan 0.000 0.424 482 F N 1.444 121.243 119.950 -0.252 0.000 2.171 482 F HA -0.066 4.460 4.527 -0.002 0.000 0.300 482 F C 2.501 178.134 175.800 -0.278 0.000 1.090 482 F CA 0.908 58.626 58.000 -0.470 0.000 1.293 482 F CB -1.135 37.440 39.000 -0.709 0.000 1.013 482 F HN -0.007 nan 8.300 nan 0.000 0.486 483 T N -0.645 113.916 114.554 0.013 0.000 2.759 483 T HA -0.199 4.150 4.350 -0.002 0.000 0.269 483 T C 1.772 176.478 174.700 0.009 0.000 1.042 483 T CA 1.546 63.662 62.100 0.027 0.000 1.140 483 T CB -0.302 68.576 68.868 0.016 0.000 0.864 483 T HN 0.331 nan 8.240 nan 0.000 0.455 484 E N 0.176 120.362 120.200 -0.024 0.000 2.204 484 E HA -0.061 4.288 4.350 -0.002 0.000 0.194 484 E C 2.219 178.821 176.600 0.004 0.000 0.989 484 E CA 0.565 56.950 56.400 -0.024 0.000 0.824 484 E CB -0.034 29.638 29.700 -0.047 0.000 0.756 484 E HN 0.276 nan 8.360 nan 0.000 0.477 485 V N -0.439 119.493 119.914 0.031 0.000 2.379 485 V HA -0.114 4.005 4.120 -0.002 0.000 0.245 485 V C 0.532 176.734 176.094 0.179 0.000 1.044 485 V CA 1.462 63.827 62.300 0.109 0.000 1.036 485 V CB -0.268 31.671 31.823 0.193 0.000 0.664 485 V HN 0.298 nan 8.190 nan 0.000 0.453 486 H N -2.415 116.685 119.070 0.050 0.000 3.156 486 H HA 0.227 4.782 4.556 -0.002 0.000 0.319 486 H C -2.532 172.824 175.328 0.046 0.000 1.067 486 H CA -0.948 55.127 56.048 0.044 0.000 1.417 486 H CB 2.064 31.839 29.762 0.022 0.000 2.050 486 H HN -0.175 nan 8.280 nan 0.000 0.473 487 P HA -0.196 nan 4.420 nan 0.000 0.216 487 P C 1.013 178.460 177.300 0.245 0.000 1.154 487 P CA 1.929 65.093 63.100 0.107 0.000 0.865 487 P CB 0.274 31.977 31.700 0.004 0.000 0.789 488 D N -2.006 118.701 120.400 0.511 0.000 2.144 488 D HA -0.206 4.433 4.640 -0.002 0.000 0.200 488 D C 1.895 178.369 176.300 0.290 0.000 0.978 488 D CA 0.985 55.198 54.000 0.354 0.000 0.833 488 D CB -0.771 40.218 40.800 0.315 0.000 0.961 488 D HN 0.204 nan 8.370 nan 0.000 0.470 489 Y N 0.127 120.413 120.300 -0.023 0.000 2.114 489 Y HA -0.171 4.378 4.550 -0.002 0.000 0.284 489 Y C 2.338 178.190 175.900 -0.081 0.000 1.143 489 Y CA 1.277 59.213 58.100 -0.273 0.000 1.135 489 Y CB -0.242 37.812 38.460 -0.677 0.000 0.980 489 Y HN 0.119 nan 8.280 nan 0.000 0.499 490 G N -0.563 108.315 108.800 0.130 0.000 2.404 490 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.215 490 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.215 490 G C 1.758 176.701 174.900 0.072 0.000 1.174 490 G CA 1.148 46.283 45.100 0.058 0.000 0.780 490 G HN 0.527 nan 8.290 nan 0.000 0.537 491 S N 0.047 115.815 115.700 0.112 0.000 2.368 491 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 491 S C 2.152 176.841 174.600 0.149 0.000 1.030 491 S CA 1.692 59.956 58.200 0.106 0.000 0.999 491 S CB -0.667 62.594 63.200 0.101 0.000 0.844 491 S HN 0.451 nan 8.310 nan 0.000 0.459 492 H N 2.090 121.195 119.070 0.058 0.000 2.353 492 H HA 0.147 4.703 4.556 -0.002 0.000 0.300 492 H C 1.832 177.167 175.328 0.011 0.000 1.090 492 H CA 1.676 57.751 56.048 0.045 0.000 1.327 492 H CB -0.675 29.134 29.762 0.079 0.000 1.383 492 H HN 0.474 nan 8.280 nan 0.000 0.508 493 I N 0.076 120.639 120.570 -0.012 0.000 2.179 493 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 493 I C 2.545 178.618 176.117 -0.073 0.000 1.088 493 I CA 1.606 62.813 61.300 -0.154 0.000 1.357 493 I CB -0.295 37.532 38.000 -0.288 0.000 1.051 493 I HN 0.264 nan 8.210 nan 0.000 0.409 494 Q N 1.230 121.017 119.800 -0.022 0.000 2.135 494 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 494 Q C 2.116 178.125 176.000 0.015 0.000 0.981 494 Q CA 2.211 58.012 55.803 -0.004 0.000 0.856 494 Q CB -0.308 28.438 28.738 0.013 0.000 0.902 494 Q HN 0.512 nan 8.270 nan 0.000 0.425 495 A N -0.149 122.699 122.820 0.046 0.000 1.902 495 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 495 A C 2.070 179.663 177.584 0.015 0.000 1.181 495 A CA 1.450 53.518 52.037 0.051 0.000 0.623 495 A CB -0.681 18.387 19.000 0.114 0.000 0.818 495 A HN 0.445 nan 8.150 nan 0.000 0.443 496 L N -0.762 120.462 121.223 0.001 0.000 2.072 496 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 496 L C 2.525 179.408 176.870 0.020 0.000 1.079 496 L CA 0.788 55.592 54.840 -0.060 0.000 0.752 496 L CB -0.530 41.499 42.059 -0.049 0.000 0.906 496 L HN 0.347 nan 8.230 nan 0.000 0.436 497 L N -0.397 120.880 121.223 0.090 0.000 2.046 497 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 497 L C 2.272 179.192 176.870 0.084 0.000 1.077 497 L CA 1.060 55.979 54.840 0.132 0.000 0.747 497 L CB -0.676 41.390 42.059 0.011 0.000 0.896 497 L HN 0.288 nan 8.230 nan 0.000 0.432 498 D N 0.526 120.943 120.400 0.028 0.000 2.133 498 D HA -0.221 4.418 4.640 -0.002 0.000 0.195 498 D C 2.119 178.420 176.300 0.002 0.000 0.997 498 D CA 1.725 55.733 54.000 0.013 0.000 0.840 498 D CB -0.090 40.712 40.800 0.003 0.000 0.947 498 D HN 0.493 nan 8.370 nan 0.000 0.452 499 K N -0.431 119.943 120.400 -0.043 0.000 2.116 499 K HA -0.118 4.201 4.320 -0.002 0.000 0.203 499 K C 2.024 178.592 176.600 -0.053 0.000 1.052 499 K CA 0.716 56.955 56.287 -0.081 0.000 0.952 499 K CB -0.564 31.846 32.500 -0.151 0.000 0.729 499 K HN 0.071 nan 8.250 nan 0.000 0.446 500 Y N 2.276 122.564 120.300 -0.020 0.000 2.207 500 Y HA -0.103 4.446 4.550 -0.002 0.000 0.287 500 Y C 0.895 176.783 175.900 -0.020 0.000 1.156 500 Y CA 0.865 58.952 58.100 -0.022 0.000 1.182 500 Y CB -0.688 37.751 38.460 -0.035 0.000 0.979 500 Y HN 0.204 nan 8.280 nan 0.000 0.521 501 N N 0.000 118.783 118.700 0.139 0.000 1.763 501 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 501 N CA 0.000 53.092 53.050 0.070 0.000 0.885 501 N CB 0.000 38.514 38.487 0.045 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667