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 1dgf_1_B DATA FIRST_RESID 5 DATA SEQUENCE RDPASDQMQH WKEQRAAQKA DVLTTGAGNP VGDKLNVITV GPRGPLLVQD DATA SEQUENCE VVFTDEMAHF DRERIPERVV HAKGAGAFGY FEVTHDITKY SKAKVFEHIG DATA SEQUENCE KKTPIAVRFS TVAGESGSAD TVRDPRGFAV KFYTEDGNWD LVGNNTPIFF DATA SEQUENCE IRDPILFPSF IHSQKRNPQT HLKDPDMVWD FWSLRPESLH QVSFLFSDRG DATA SEQUENCE IPDGHRHMNG YGSHTFKLVN ANGEAVYCKF HYKTDQGIKN LSVEDAARLS DATA SEQUENCE QEDPDYGIRD LFNAIATGKY PSWTFYIQVM TFNQAETFPF NPFDLTKVWP DATA SEQUENCE HKDYPLIPVG KLVLNRNPVN YFAEVEQIAF DPSNMPPGIE ASPDKMLQGR DATA SEQUENCE LFAYPDTHRH RLGPNYLHIP VNCPYRARVA NYQRDGPMCM QDNQGGAPNY DATA SEQUENCE YPNSFGAPEQ QPSALEHSIQ YSGEVRRFNT ANDDNVTQVR AFYVNVLNEE DATA SEQUENCE QRKRLCENIA GHLKDAQIFI QKKAVKNFTE VHPDYGSHIQ ALLDKYN 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.330 176.300 0.050 0.000 0.893 5 R CA 0.000 56.117 56.100 0.028 0.000 0.921 5 R CB 0.000 30.304 30.300 0.007 0.000 0.687 6 D N 0.983 121.413 120.400 0.050 0.000 2.329 6 D HA 0.139 4.796 4.640 0.029 0.000 0.246 6 D C -1.969 174.401 176.300 0.117 0.000 1.111 6 D CA -1.401 52.648 54.000 0.081 0.000 0.941 6 D CB 1.091 41.932 40.800 0.069 0.000 1.169 6 D HN 0.025 nan 8.370 nan 0.000 0.441 7 P HA -0.188 nan 4.420 nan 0.000 0.215 7 P C 1.393 178.866 177.300 0.288 0.000 1.157 7 P CA 2.515 65.797 63.100 0.304 0.000 0.874 7 P CB -0.026 31.875 31.700 0.335 0.000 0.790 8 A N -0.719 122.240 122.820 0.232 0.000 1.883 8 A HA -0.219 4.118 4.320 0.029 0.000 0.217 8 A C 2.373 179.906 177.584 -0.085 0.000 1.186 8 A CA 2.440 54.444 52.037 -0.054 0.000 0.624 8 A CB -1.620 17.299 19.000 -0.135 0.000 0.822 8 A HN 0.141 nan 8.150 nan 0.000 0.444 9 S N 0.077 115.756 115.700 -0.035 0.000 2.382 9 S HA -0.116 4.371 4.470 0.029 0.000 0.228 9 S C 1.005 175.560 174.600 -0.075 0.000 1.027 9 S CA 1.330 59.498 58.200 -0.052 0.000 0.991 9 S CB -0.317 62.866 63.200 -0.028 0.000 0.823 9 S HN 0.582 nan 8.310 nan 0.000 0.469 10 D N 0.989 121.328 120.400 -0.101 0.000 2.325 10 D HA 0.039 4.696 4.640 0.029 0.000 0.234 10 D C 1.731 177.866 176.300 -0.275 0.000 1.122 10 D CA 0.003 53.842 54.000 -0.268 0.000 0.850 10 D CB -0.124 40.373 40.800 -0.506 0.000 0.921 10 D HN 0.285 nan 8.370 nan 0.000 0.513 11 Q N 0.558 120.323 119.800 -0.059 0.000 2.045 11 Q HA -0.186 4.172 4.340 0.029 0.000 0.206 11 Q C 1.861 177.924 176.000 0.105 0.000 0.991 11 Q CA 1.291 57.137 55.803 0.071 0.000 0.851 11 Q CB -0.062 28.684 28.738 0.014 0.000 0.911 11 Q HN 0.346 nan 8.270 nan 0.000 0.418 12 M N -0.032 119.587 119.600 0.031 0.000 2.132 12 M HA -0.198 4.299 4.480 0.029 0.000 0.263 12 M C 2.259 178.643 176.300 0.141 0.000 1.065 12 M CA 1.683 57.025 55.300 0.070 0.000 1.122 12 M CB -0.306 32.289 32.600 -0.009 0.000 1.365 12 M HN 0.155 nan 8.290 nan 0.000 0.411 13 Q N 0.229 120.048 119.800 0.032 0.000 2.096 13 Q HA -0.201 4.156 4.340 0.029 0.000 0.204 13 Q C 1.780 177.865 176.000 0.143 0.000 0.982 13 Q CA 1.923 57.746 55.803 0.034 0.000 0.850 13 Q CB -0.322 28.364 28.738 -0.085 0.000 0.901 13 Q HN 0.502 nan 8.270 nan 0.000 0.422 14 H N -1.773 117.388 119.070 0.152 0.000 2.389 14 H HA -0.109 4.465 4.556 0.029 0.000 0.299 14 H C 1.469 176.899 175.328 0.171 0.000 1.081 14 H CA 1.305 57.438 56.048 0.142 0.000 1.345 14 H CB -0.854 28.997 29.762 0.148 0.000 1.393 14 H HN 0.475 nan 8.280 nan 0.000 0.520 15 W N 2.391 123.789 121.300 0.164 0.000 2.358 15 W HA -0.155 4.523 4.660 0.029 0.000 0.303 15 W C 2.639 179.202 176.519 0.074 0.000 1.208 15 W CA 1.929 59.336 57.345 0.104 0.000 1.274 15 W CB 0.048 29.555 29.460 0.079 0.000 1.138 15 W HN 0.056 nan 8.180 nan 0.000 0.515 16 K N 0.543 121.194 120.400 0.418 0.000 2.026 16 K HA -0.240 4.098 4.320 0.029 0.000 0.208 16 K C 1.803 178.429 176.600 0.044 0.000 1.048 16 K CA 2.102 58.539 56.287 0.250 0.000 0.929 16 K CB -0.408 32.239 32.500 0.246 0.000 0.713 16 K HN 0.199 nan 8.250 nan 0.000 0.439 17 E N 0.140 120.387 120.200 0.078 0.000 2.110 17 E HA -0.220 4.148 4.350 0.029 0.000 0.193 17 E C 2.186 178.762 176.600 -0.039 0.000 0.988 17 E CA 1.113 57.536 56.400 0.038 0.000 0.804 17 E CB 0.030 29.787 29.700 0.096 0.000 0.745 17 E HN 0.257 nan 8.360 nan 0.000 0.458 18 Q N 0.353 120.100 119.800 -0.089 0.000 2.170 18 Q HA -0.063 4.295 4.340 0.029 0.000 0.203 18 Q C 1.869 177.730 176.000 -0.231 0.000 0.976 18 Q CA 1.231 56.937 55.803 -0.162 0.000 0.858 18 Q CB 0.070 28.683 28.738 -0.208 0.000 0.907 18 Q HN 0.137 nan 8.270 nan 0.000 0.433 19 R N -0.306 120.001 120.500 -0.321 0.000 2.100 19 R HA 0.222 4.579 4.340 0.029 0.000 0.220 19 R C 0.548 176.757 176.300 -0.152 0.000 1.091 19 R CA 0.526 56.440 56.100 -0.310 0.000 0.986 19 R CB -0.396 29.634 30.300 -0.449 0.000 0.888 19 R HN 0.171 nan 8.270 nan 0.000 0.444 20 A N 1.145 123.905 122.820 -0.099 0.000 2.545 20 A HA 0.008 4.346 4.320 0.029 0.000 0.251 20 A C 1.076 178.636 177.584 -0.041 0.000 1.021 20 A CA 0.982 52.992 52.037 -0.045 0.000 0.970 20 A CB -0.287 18.699 19.000 -0.024 0.000 0.842 20 A HN 0.675 nan 8.150 nan 0.000 0.430 21 A N 0.713 123.519 122.820 -0.023 0.000 2.945 21 A HA -0.113 4.225 4.320 0.029 0.000 0.251 21 A C 0.320 177.889 177.584 -0.023 0.000 1.355 21 A CA 1.949 53.974 52.037 -0.019 0.000 0.905 21 A CB -2.308 16.681 19.000 -0.019 0.000 1.104 21 A HN 2.468 nan 8.150 nan 0.000 0.733 22 Q N -0.843 118.940 119.800 -0.028 0.000 2.345 22 Q HA 0.683 5.040 4.340 0.029 0.000 0.275 22 Q C -0.482 175.509 176.000 -0.015 0.000 1.063 22 Q CA -0.766 55.020 55.803 -0.028 0.000 0.819 22 Q CB 1.299 30.008 28.738 -0.048 0.000 1.356 22 Q HN 0.401 nan 8.270 nan 0.000 0.418 23 K N 1.427 121.824 120.400 -0.005 0.000 2.355 23 K HA 0.373 4.710 4.320 0.029 0.000 0.270 23 K C -0.371 176.241 176.600 0.020 0.000 1.003 23 K CA 0.369 56.662 56.287 0.009 0.000 0.957 23 K CB 0.647 33.152 32.500 0.008 0.000 0.939 23 K HN 0.733 nan 8.250 nan 0.000 0.482 24 A N 3.688 126.531 122.820 0.039 0.000 2.445 24 A HA 0.053 4.391 4.320 0.029 0.000 0.242 24 A C -0.309 177.308 177.584 0.055 0.000 1.075 24 A CA -0.292 51.785 52.037 0.067 0.000 0.777 24 A CB 0.194 19.242 19.000 0.079 0.000 1.013 24 A HN 0.807 nan 8.150 nan 0.000 0.493 25 D N 0.201 120.644 120.400 0.072 0.000 2.368 25 D HA 0.257 4.915 4.640 0.029 0.000 0.240 25 D C 0.094 176.419 176.300 0.042 0.000 1.169 25 D CA 0.127 54.159 54.000 0.054 0.000 0.906 25 D CB 0.838 41.678 40.800 0.067 0.000 1.187 25 D HN 0.183 nan 8.370 nan 0.000 0.435 26 V N 2.203 122.134 119.914 0.028 0.000 2.508 26 V HA 0.034 4.172 4.120 0.029 0.000 0.281 26 V C 0.739 176.844 176.094 0.018 0.000 1.041 26 V CA -0.415 61.898 62.300 0.020 0.000 1.016 26 V CB 0.927 32.759 31.823 0.014 0.000 0.984 26 V HN 0.328 nan 8.190 nan 0.000 0.478 27 L N 6.494 127.726 121.223 0.014 0.000 2.410 27 L HA 0.371 4.729 4.340 0.029 0.000 0.273 27 L C 0.622 177.494 176.870 0.002 0.000 1.144 27 L CA 0.246 55.090 54.840 0.007 0.000 0.863 27 L CB 0.936 42.997 42.059 0.004 0.000 1.140 27 L HN 0.985 nan 8.230 nan 0.000 0.463 28 T N -0.087 114.464 114.554 -0.004 0.000 2.907 28 T HA 0.563 4.931 4.350 0.029 0.000 0.290 28 T C 0.159 174.850 174.700 -0.015 0.000 1.066 28 T CA -0.308 61.789 62.100 -0.006 0.000 1.012 28 T CB 1.655 70.519 68.868 -0.005 0.000 1.184 28 T HN 0.619 nan 8.240 nan 0.000 0.522 29 T N -1.614 112.933 114.554 -0.012 0.000 2.770 29 T HA 0.460 4.828 4.350 0.029 0.000 0.281 29 T C 1.819 176.502 174.700 -0.028 0.000 0.981 29 T CA -0.089 62.000 62.100 -0.018 0.000 0.955 29 T CB -0.028 68.836 68.868 -0.007 0.000 1.060 29 T HN 0.943 nan 8.240 nan 0.000 0.531 30 G N -0.327 108.453 108.800 -0.034 0.000 2.432 30 G HA2 0.078 4.055 3.960 0.029 0.000 0.219 30 G HA3 0.078 4.055 3.960 0.029 0.000 0.219 30 G C 1.418 176.306 174.900 -0.020 0.000 1.135 30 G CA 0.429 45.505 45.100 -0.041 0.000 0.767 30 G HN 1.098 nan 8.290 nan 0.000 0.550 31 A N -0.200 122.614 122.820 -0.009 0.000 2.302 31 A HA 0.487 4.824 4.320 0.029 0.000 0.219 31 A C 1.952 179.535 177.584 -0.003 0.000 1.243 31 A CA 1.124 53.160 52.037 -0.002 0.000 0.856 31 A CB -0.604 18.398 19.000 0.003 0.000 0.893 31 A HN 1.532 nan 8.150 nan 0.000 0.491 32 G N -0.339 108.457 108.800 -0.007 0.000 2.162 32 G HA2 -0.288 3.689 3.960 0.029 0.000 0.260 32 G HA3 -0.288 3.689 3.960 0.029 0.000 0.260 32 G C -0.096 174.804 174.900 -0.001 0.000 0.976 32 G CA 0.218 45.315 45.100 -0.004 0.000 0.655 32 G HN 0.695 nan 8.290 nan 0.000 0.533 33 N N 1.910 120.610 118.700 -0.000 0.000 2.458 33 N HA 0.477 5.234 4.740 0.029 0.000 0.270 33 N C -2.626 172.886 175.510 0.003 0.000 1.102 33 N CA -1.333 51.719 53.050 0.003 0.000 0.967 33 N CB 1.046 39.536 38.487 0.005 0.000 1.078 33 N HN 0.102 nan 8.380 nan 0.000 0.471 34 P HA -0.017 nan 4.420 nan 0.000 0.266 34 P C -0.743 176.561 177.300 0.007 0.000 1.195 34 P CA -0.010 63.093 63.100 0.005 0.000 0.768 34 P CB 0.678 32.382 31.700 0.006 0.000 0.838 35 V N 3.520 123.438 119.914 0.007 0.000 2.394 35 V HA 0.319 4.456 4.120 0.029 0.000 0.282 35 V C 1.543 177.643 176.094 0.010 0.000 1.031 35 V CA 0.366 62.672 62.300 0.009 0.000 0.881 35 V CB 0.971 32.799 31.823 0.009 0.000 0.982 35 V HN 0.792 nan 8.190 nan 0.000 0.451 36 G N 2.919 111.725 108.800 0.011 0.000 2.396 36 G HA2 -0.039 3.938 3.960 0.029 0.000 0.214 36 G HA3 -0.039 3.938 3.960 0.029 0.000 0.214 36 G C 0.230 175.136 174.900 0.009 0.000 1.166 36 G CA 0.651 45.756 45.100 0.009 0.000 0.793 36 G HN 0.664 nan 8.290 nan 0.000 0.533 37 D N -1.330 119.077 120.400 0.011 0.000 2.616 37 D HA 0.210 4.868 4.640 0.029 0.000 0.238 37 D C -0.283 176.027 176.300 0.016 0.000 1.354 37 D CA -0.552 53.454 54.000 0.010 0.000 0.970 37 D CB 1.223 42.027 40.800 0.006 0.000 1.369 37 D HN -0.017 nan 8.370 nan 0.000 0.585 38 K N 3.793 124.201 120.400 0.014 0.000 2.576 38 K HA 0.279 4.616 4.320 0.029 0.000 0.209 38 K C 0.515 177.126 176.600 0.018 0.000 1.049 38 K CA -0.080 56.220 56.287 0.022 0.000 1.140 38 K CB 0.330 32.838 32.500 0.013 0.000 0.871 38 K HN 0.479 nan 8.250 nan 0.000 0.479 39 L N -0.147 121.082 121.223 0.011 0.000 2.817 39 L HA 0.244 4.601 4.340 0.029 0.000 0.248 39 L C -0.282 176.587 176.870 -0.003 0.000 1.133 39 L CA -0.065 54.777 54.840 0.003 0.000 0.935 39 L CB 0.425 42.482 42.059 -0.003 0.000 1.266 39 L HN 0.050 nan 8.230 nan 0.000 0.535 40 N N 0.212 118.911 118.700 -0.002 0.000 2.287 40 N HA 0.351 5.109 4.740 0.029 0.000 0.289 40 N C -0.701 174.794 175.510 -0.024 0.000 1.066 40 N CA -0.237 52.801 53.050 -0.020 0.000 0.841 40 N CB 3.336 41.811 38.487 -0.021 0.000 1.599 40 N HN -0.203 nan 8.380 nan 0.000 0.476 41 V N -0.704 119.170 119.914 -0.067 0.000 3.170 41 V HA 0.562 4.699 4.120 0.029 0.000 0.309 41 V C 0.632 176.680 176.094 -0.076 0.000 1.071 41 V CA -0.710 61.531 62.300 -0.099 0.000 1.063 41 V CB 0.616 32.279 31.823 -0.266 0.000 1.123 41 V HN 0.486 nan 8.190 nan 0.000 0.464 42 I N 2.905 123.435 120.570 -0.065 0.000 2.352 42 I HA 0.447 4.634 4.170 0.029 0.000 0.290 42 I C 0.580 176.660 176.117 -0.061 0.000 1.036 42 I CA 0.262 61.536 61.300 -0.044 0.000 1.336 42 I CB 1.075 39.063 38.000 -0.019 0.000 1.407 42 I HN 1.028 nan 8.210 nan 0.000 0.497 43 T N 2.098 116.622 114.554 -0.050 0.000 2.901 43 T HA 0.479 4.846 4.350 0.029 0.000 0.293 43 T C -0.342 174.338 174.700 -0.034 0.000 1.084 43 T CA -0.829 61.241 62.100 -0.050 0.000 1.008 43 T CB 1.843 70.677 68.868 -0.057 0.000 1.170 43 T HN 0.106 nan 8.240 nan 0.000 0.509 44 V N 2.353 122.248 119.914 -0.031 0.000 2.287 44 V HA 0.569 4.706 4.120 0.029 0.000 0.246 44 V C 1.321 177.402 176.094 -0.022 0.000 1.165 44 V CA 0.736 63.023 62.300 -0.022 0.000 1.088 44 V CB -1.010 30.802 31.823 -0.020 0.000 1.242 44 V HN 1.512 nan 8.190 nan 0.000 0.497 45 G N 6.944 115.732 108.800 -0.020 0.000 2.829 45 G HA2 -0.129 3.849 3.960 0.029 0.000 0.628 45 G HA3 -0.129 3.849 3.960 0.029 0.000 0.628 45 G C -1.194 173.693 174.900 -0.022 0.000 1.412 45 G CA -0.207 44.882 45.100 -0.018 0.000 0.864 45 G HN 0.494 nan 8.290 nan 0.000 0.544 46 P HA -0.081 nan 4.420 nan 0.000 0.220 46 P C 0.992 178.276 177.300 -0.026 0.000 1.148 46 P CA 1.298 64.384 63.100 -0.023 0.000 0.803 46 P CB 0.115 31.804 31.700 -0.019 0.000 0.782 47 R N -0.235 120.251 120.500 -0.024 0.000 2.700 47 R HA 0.391 4.749 4.340 0.029 0.000 0.399 47 R C 0.775 177.059 176.300 -0.026 0.000 1.115 47 R CA -0.282 55.803 56.100 -0.025 0.000 1.058 47 R CB 1.066 31.353 30.300 -0.021 0.000 1.389 47 R HN 0.124 nan 8.270 nan 0.000 0.582 48 G N 1.383 110.165 108.800 -0.029 0.000 2.552 48 G HA2 0.476 4.453 3.960 0.029 0.000 0.324 48 G HA3 0.476 4.453 3.960 0.029 0.000 0.324 48 G C -2.461 172.416 174.900 -0.038 0.000 1.217 48 G CA -1.287 43.795 45.100 -0.029 0.000 0.989 48 G HN -0.127 nan 8.290 nan 0.000 0.490 49 P HA 0.193 nan 4.420 nan 0.000 0.272 49 P C -0.461 176.806 177.300 -0.056 0.000 1.240 49 P CA -0.543 62.530 63.100 -0.044 0.000 0.791 49 P CB 1.127 32.808 31.700 -0.032 0.000 0.978 50 L N 1.542 122.720 121.223 -0.075 0.000 2.397 50 L HA 0.195 4.553 4.340 0.029 0.000 0.271 50 L C -0.401 176.435 176.870 -0.057 0.000 1.148 50 L CA -0.108 54.673 54.840 -0.098 0.000 0.825 50 L CB -0.258 41.701 42.059 -0.167 0.000 1.117 50 L HN 0.127 nan 8.230 nan 0.000 0.456 51 L N 5.752 126.948 121.223 -0.045 0.000 2.325 51 L HA 0.247 4.604 4.340 0.029 0.000 0.279 51 L C 1.264 178.142 176.870 0.013 0.000 1.054 51 L CA -0.259 54.574 54.840 -0.013 0.000 0.804 51 L CB 1.497 43.551 42.059 -0.008 0.000 1.200 51 L HN 0.546 nan 8.230 nan 0.000 0.436 52 V N 2.340 122.269 119.914 0.026 0.000 2.626 52 V HA -0.243 3.895 4.120 0.029 0.000 0.252 52 V C 2.271 178.397 176.094 0.052 0.000 1.067 52 V CA 1.654 63.982 62.300 0.048 0.000 1.081 52 V CB -0.554 31.292 31.823 0.037 0.000 0.686 52 V HN 0.966 nan 8.190 nan 0.000 0.468 53 Q N 0.167 119.988 119.800 0.036 0.000 2.541 53 Q HA -0.134 4.224 4.340 0.029 0.000 0.215 53 Q C 0.608 176.636 176.000 0.045 0.000 0.977 53 Q CA 0.951 56.775 55.803 0.035 0.000 0.934 53 Q CB -0.358 28.393 28.738 0.022 0.000 0.988 53 Q HN 0.509 nan 8.270 nan 0.000 0.521 54 D N 1.122 121.559 120.400 0.062 0.000 2.508 54 D HA 0.070 4.728 4.640 0.029 0.000 0.224 54 D C 0.565 176.945 176.300 0.133 0.000 1.171 54 D CA -0.238 53.814 54.000 0.087 0.000 1.006 54 D CB 0.954 41.803 40.800 0.082 0.000 1.073 54 D HN -0.001 nan 8.370 nan 0.000 0.513 55 V N 3.050 123.015 119.914 0.087 0.000 2.719 55 V HA -0.154 3.984 4.120 0.029 0.000 0.252 55 V C 2.425 178.556 176.094 0.062 0.000 1.065 55 V CA 0.660 63.002 62.300 0.069 0.000 1.086 55 V CB 0.123 31.971 31.823 0.042 0.000 0.700 55 V HN 0.405 nan 8.190 nan 0.000 0.467 56 V N -0.199 119.759 119.914 0.074 0.000 2.343 56 V HA -0.278 3.859 4.120 0.029 0.000 0.247 56 V C 2.145 178.283 176.094 0.073 0.000 1.051 56 V CA 2.565 64.901 62.300 0.060 0.000 1.036 56 V CB -0.712 31.148 31.823 0.063 0.000 0.654 56 V HN 0.607 nan 8.190 nan 0.000 0.451 57 F N 1.543 121.492 119.950 -0.002 0.000 2.051 57 F HA -0.203 4.342 4.527 0.029 0.000 0.296 57 F C 2.492 178.298 175.800 0.010 0.000 1.122 57 F CA 2.421 60.419 58.000 -0.003 0.000 1.201 57 F CB -0.864 38.132 39.000 -0.007 0.000 0.978 57 F HN 0.118 nan 8.300 nan 0.000 0.472 58 T N -0.212 114.266 114.554 -0.126 0.000 2.720 58 T HA -0.256 4.111 4.350 0.029 0.000 0.268 58 T C 1.482 176.079 174.700 -0.172 0.000 1.037 58 T CA 1.793 63.773 62.100 -0.200 0.000 1.144 58 T CB -0.646 68.232 68.868 0.017 0.000 0.864 58 T HN 0.451 nan 8.240 nan 0.000 0.444 59 D N 0.816 121.165 120.400 -0.085 0.000 2.104 59 D HA -0.153 4.505 4.640 0.029 0.000 0.194 59 D C 2.166 178.432 176.300 -0.056 0.000 0.994 59 D CA 1.497 55.469 54.000 -0.045 0.000 0.830 59 D CB -0.121 40.667 40.800 -0.019 0.000 0.959 59 D HN 0.545 nan 8.370 nan 0.000 0.452 60 E N -1.177 118.960 120.200 -0.106 0.000 2.047 60 E HA -0.197 4.170 4.350 0.029 0.000 0.191 60 E C 2.001 178.543 176.600 -0.096 0.000 0.987 60 E CA 0.780 57.127 56.400 -0.088 0.000 0.799 60 E CB -0.143 29.497 29.700 -0.101 0.000 0.752 60 E HN 0.239 nan 8.360 nan 0.000 0.449 61 M N 0.899 120.316 119.600 -0.305 0.000 2.117 61 M HA -0.040 4.457 4.480 0.029 0.000 0.262 61 M C 2.011 178.275 176.300 -0.060 0.000 1.065 61 M CA 1.829 56.965 55.300 -0.273 0.000 1.114 61 M CB -0.405 31.763 32.600 -0.719 0.000 1.361 61 M HN 0.181 nan 8.290 nan 0.000 0.408 62 A N -1.300 121.466 122.820 -0.090 0.000 1.933 62 A HA -0.229 4.108 4.320 0.029 0.000 0.218 62 A C 2.318 179.894 177.584 -0.013 0.000 1.175 62 A CA 1.923 53.937 52.037 -0.037 0.000 0.628 62 A CB -1.234 17.746 19.000 -0.034 0.000 0.814 62 A HN 0.733 nan 8.150 nan 0.000 0.444 63 H N -1.972 117.076 119.070 -0.036 0.000 2.403 63 H HA -0.086 4.488 4.556 0.029 0.000 0.298 63 H C 1.878 177.192 175.328 -0.023 0.000 1.059 63 H CA 1.705 57.733 56.048 -0.033 0.000 1.363 63 H CB -0.263 29.480 29.762 -0.031 0.000 1.410 63 H HN 0.509 nan 8.280 nan 0.000 0.528 64 F N 2.201 122.149 119.950 -0.004 0.000 2.126 64 F HA -0.184 4.361 4.527 0.029 0.000 0.299 64 F C 1.771 177.518 175.800 -0.089 0.000 1.096 64 F CA 1.605 59.580 58.000 -0.042 0.000 1.255 64 F CB -0.277 38.690 39.000 -0.054 0.000 0.997 64 F HN 0.048 nan 8.300 nan 0.000 0.479 65 D N 0.147 120.474 120.400 -0.121 0.000 2.351 65 D HA -0.099 4.559 4.640 0.029 0.000 0.216 65 D C 1.628 177.776 176.300 -0.253 0.000 0.968 65 D CA 0.973 54.854 54.000 -0.197 0.000 0.899 65 D CB -0.233 40.537 40.800 -0.051 0.000 0.907 65 D HN 0.415 nan 8.370 nan 0.000 0.514 66 R N -0.051 120.275 120.500 -0.291 0.000 2.577 66 R HA 0.186 4.544 4.340 0.029 0.000 0.344 66 R C 1.284 177.378 176.300 -0.343 0.000 1.037 66 R CA -0.118 55.805 56.100 -0.295 0.000 1.102 66 R CB 0.597 30.718 30.300 -0.298 0.000 1.313 66 R HN 0.129 nan 8.270 nan 0.000 0.561 67 E N 0.829 120.802 120.200 -0.378 0.000 2.110 67 E HA -0.081 4.286 4.350 0.029 0.000 0.193 67 E C 0.241 176.672 176.600 -0.282 0.000 0.988 67 E CA 0.886 57.069 56.400 -0.362 0.000 0.804 67 E CB 0.240 29.724 29.700 -0.361 0.000 0.745 67 E HN 0.086 nan 8.360 nan 0.000 0.458 68 R N 1.296 121.675 120.500 -0.201 0.000 2.390 68 R HA 0.333 4.690 4.340 0.029 0.000 0.291 68 R C 0.471 176.765 176.300 -0.011 0.000 1.070 68 R CA -0.136 55.918 56.100 -0.076 0.000 1.014 68 R CB 0.462 30.712 30.300 -0.083 0.000 1.007 68 R HN 0.177 nan 8.270 nan 0.000 0.466 69 I N -1.046 119.573 120.570 0.082 0.000 2.957 69 I HA 0.595 4.782 4.170 0.029 0.000 0.310 69 I C -2.275 173.861 176.117 0.030 0.000 1.063 69 I CA -3.029 58.303 61.300 0.053 0.000 1.033 69 I CB 1.829 39.893 38.000 0.107 0.000 1.230 69 I HN 0.238 nan 8.210 nan 0.000 0.447 70 P HA 0.097 nan 4.420 nan 0.000 0.265 70 P C -0.926 176.391 177.300 0.029 0.000 1.193 70 P CA -0.061 63.040 63.100 0.002 0.000 0.765 70 P CB 0.418 32.095 31.700 -0.039 0.000 0.823 71 E N 2.658 122.890 120.200 0.053 0.000 2.371 71 E HA 0.210 4.577 4.350 0.029 0.000 0.257 71 E C -0.471 176.167 176.600 0.064 0.000 1.134 71 E CA -0.884 55.555 56.400 0.065 0.000 0.919 71 E CB 0.634 30.377 29.700 0.072 0.000 1.025 71 E HN 0.255 nan 8.360 nan 0.000 0.438 72 R N 0.715 121.259 120.500 0.073 0.000 2.585 72 R HA -0.038 4.319 4.340 0.029 0.000 0.275 72 R C 1.067 177.410 176.300 0.071 0.000 1.018 72 R CA 0.049 56.194 56.100 0.076 0.000 1.072 72 R CB 0.645 31.010 30.300 0.109 0.000 0.953 72 R HN 0.542 nan 8.270 nan 0.000 0.419 73 V N 3.923 123.869 119.914 0.053 0.000 2.469 73 V HA -0.134 4.003 4.120 0.029 0.000 0.251 73 V C 0.561 176.691 176.094 0.060 0.000 1.064 73 V CA 1.870 64.198 62.300 0.047 0.000 1.066 73 V CB 0.148 31.987 31.823 0.028 0.000 0.667 73 V HN 0.551 nan 8.190 nan 0.000 0.461 74 V N -4.592 115.391 119.914 0.113 0.000 3.114 74 V HA 0.577 4.714 4.120 0.029 0.000 0.308 74 V C 0.150 176.418 176.094 0.290 0.000 1.168 74 V CA -0.633 61.768 62.300 0.169 0.000 1.015 74 V CB 1.504 33.502 31.823 0.291 0.000 1.050 74 V HN 0.448 nan 8.190 nan 0.000 0.433 75 H N 0.496 119.624 119.070 0.097 0.000 2.862 75 H HA -0.220 4.353 4.556 0.029 0.000 0.290 75 H C 1.511 176.899 175.328 0.099 0.000 1.211 75 H CA 0.767 56.882 56.048 0.112 0.000 1.140 75 H CB -1.127 28.713 29.762 0.131 0.000 1.341 75 H HN 1.215 nan 8.280 nan 0.000 0.392 76 A N 0.556 123.470 122.820 0.158 0.000 1.933 76 A HA -0.099 4.238 4.320 0.029 0.000 0.218 76 A C 1.538 179.209 177.584 0.145 0.000 1.175 76 A CA 1.434 53.550 52.037 0.132 0.000 0.628 76 A CB 0.031 19.085 19.000 0.089 0.000 0.814 76 A HN 0.212 nan 8.150 nan 0.000 0.444 77 K N 0.308 120.789 120.400 0.136 0.000 2.267 77 K HA 0.511 4.849 4.320 0.029 0.000 0.282 77 K C -0.004 176.715 176.600 0.197 0.000 1.078 77 K CA 0.645 57.023 56.287 0.152 0.000 0.903 77 K CB 0.432 33.001 32.500 0.114 0.000 1.111 77 K HN 0.326 nan 8.250 nan 0.000 0.475 78 G N 1.239 110.185 108.800 0.242 0.000 2.721 78 G HA2 0.767 4.744 3.960 0.029 0.000 0.296 78 G HA3 0.767 4.744 3.960 0.029 0.000 0.296 78 G C -1.727 173.371 174.900 0.331 0.000 1.383 78 G CA -0.477 44.773 45.100 0.250 0.000 0.788 78 G HN 0.683 nan 8.290 nan 0.000 0.500 79 A N -1.411 121.565 122.820 0.259 0.000 2.475 79 A HA 0.969 5.307 4.320 0.029 0.000 0.301 79 A C -0.078 177.603 177.584 0.161 0.000 1.059 79 A CA -0.014 52.219 52.037 0.326 0.000 0.710 79 A CB 1.888 21.124 19.000 0.394 0.000 1.288 79 A HN 1.976 nan 8.150 nan 0.000 0.408 80 G N -0.715 108.161 108.800 0.126 0.000 2.533 80 G HA2 0.895 4.872 3.960 0.029 0.000 0.304 80 G HA3 0.895 4.872 3.960 0.029 0.000 0.304 80 G C -0.645 174.209 174.900 -0.076 0.000 1.263 80 G CA -0.016 45.027 45.100 -0.095 0.000 0.964 80 G HN 1.954 nan 8.290 nan 0.000 0.479 81 A N -0.170 122.435 122.820 -0.358 0.000 2.599 81 A HA 0.882 5.219 4.320 0.029 0.000 0.290 81 A C -1.899 175.278 177.584 -0.677 0.000 1.101 81 A CA -0.707 51.178 52.037 -0.253 0.000 0.674 81 A CB 1.100 20.121 19.000 0.035 0.000 1.277 81 A HN 0.716 nan 8.150 nan 0.000 0.419 82 F N -0.676 119.289 119.950 0.024 0.000 2.620 82 F HA 0.871 5.416 4.527 0.030 0.000 0.320 82 F C 0.948 176.751 175.800 0.005 0.000 1.069 82 F CA 0.481 58.490 58.000 0.015 0.000 0.953 82 F CB 2.547 41.561 39.000 0.022 0.000 1.322 82 F HN 1.196 nan 8.300 nan 0.000 0.479 83 G N 0.115 109.037 108.800 0.203 0.000 2.586 83 G HA2 0.420 4.397 3.960 0.029 0.000 0.105 83 G HA3 0.420 4.397 3.960 0.029 0.000 0.105 83 G C -2.102 172.927 174.900 0.214 0.000 1.129 83 G CA -0.186 44.994 45.100 0.134 0.000 1.127 83 G HN 0.906 nan 8.290 nan 0.000 0.532 84 Y N -1.491 118.842 120.300 0.055 0.000 2.638 84 Y HA 0.819 5.387 4.550 0.029 0.000 0.335 84 Y C -1.676 174.289 175.900 0.107 0.000 1.155 84 Y CA -2.050 56.094 58.100 0.073 0.000 1.046 84 Y CB 1.589 40.080 38.460 0.052 0.000 1.303 84 Y HN 0.830 nan 8.280 nan 0.000 0.460 85 F N 2.056 122.093 119.950 0.144 0.000 2.469 85 F HA 0.651 5.195 4.527 0.029 0.000 0.332 85 F C -0.797 175.150 175.800 0.245 0.000 1.103 85 F CA -0.697 57.360 58.000 0.094 0.000 0.979 85 F CB 1.741 40.834 39.000 0.155 0.000 1.137 85 F HN 0.771 nan 8.300 nan 0.000 0.463 86 E N 5.270 125.070 120.200 -0.665 0.000 2.234 86 E HA 0.489 4.856 4.350 0.029 0.000 0.266 86 E C -1.677 174.450 176.600 -0.789 0.000 0.877 86 E CA -0.919 55.194 56.400 -0.478 0.000 0.758 86 E CB 2.024 31.714 29.700 -0.017 0.000 1.170 86 E HN 0.562 nan 8.360 nan 0.000 0.415 87 V N 4.032 123.633 119.914 -0.523 0.000 2.508 87 V HA 0.079 4.216 4.120 0.029 0.000 0.281 87 V C 1.226 177.263 176.094 -0.096 0.000 1.041 87 V CA 0.743 62.902 62.300 -0.235 0.000 1.016 87 V CB 0.980 32.786 31.823 -0.029 0.000 0.984 87 V HN 0.963 nan 8.190 nan 0.000 0.478 88 T N 0.361 114.923 114.554 0.013 0.000 2.959 88 T HA 0.260 4.628 4.350 0.029 0.000 0.254 88 T C 0.373 174.991 174.700 -0.136 0.000 1.003 88 T CA 0.113 62.210 62.100 -0.005 0.000 0.950 88 T CB 0.105 69.031 68.868 0.097 0.000 1.090 88 T HN 0.661 nan 8.240 nan 0.000 0.503 89 H N 0.350 119.450 119.070 0.050 0.000 2.928 89 H HA 0.650 5.224 4.556 0.030 0.000 0.371 89 H C -1.556 173.818 175.328 0.076 0.000 1.186 89 H CA -0.976 55.111 56.048 0.065 0.000 1.134 89 H CB 1.436 31.244 29.762 0.076 0.000 1.824 89 H HN -0.001 nan 8.280 nan 0.000 0.554 90 D N 1.881 122.392 120.400 0.185 0.000 2.347 90 D HA 0.123 4.780 4.640 0.029 0.000 0.235 90 D C 0.349 176.712 176.300 0.106 0.000 1.149 90 D CA -0.333 53.740 54.000 0.122 0.000 0.850 90 D CB 0.395 41.241 40.800 0.077 0.000 1.061 90 D HN 0.626 nan 8.370 nan 0.000 0.487 91 I N 0.930 121.554 120.570 0.090 0.000 3.833 91 I HA 0.178 4.366 4.170 0.029 0.000 0.328 91 I C 1.296 177.436 176.117 0.037 0.000 1.554 91 I CA -0.444 60.910 61.300 0.092 0.000 1.116 91 I CB 0.271 38.338 38.000 0.111 0.000 1.182 91 I HN 0.161 nan 8.210 nan 0.000 0.459 92 T N -0.999 113.569 114.554 0.025 0.000 3.025 92 T HA -0.134 4.233 4.350 0.029 0.000 0.270 92 T C 1.633 176.303 174.700 -0.050 0.000 1.126 92 T CA 1.417 63.534 62.100 0.029 0.000 1.105 92 T CB -0.401 68.494 68.868 0.045 0.000 0.884 92 T HN 0.714 nan 8.240 nan 0.000 0.522 93 K N -0.121 120.170 120.400 -0.183 0.000 2.365 93 K HA -0.040 4.297 4.320 0.029 0.000 0.199 93 K C 1.356 177.766 176.600 -0.317 0.000 1.045 93 K CA 0.904 57.007 56.287 -0.307 0.000 0.962 93 K CB -0.374 31.829 32.500 -0.494 0.000 0.759 93 K HN 0.524 nan 8.250 nan 0.000 0.469 94 Y N 0.411 120.700 120.300 -0.018 0.000 2.539 94 Y HA 0.184 4.752 4.550 0.029 0.000 0.284 94 Y C 1.044 176.928 175.900 -0.025 0.000 1.134 94 Y CA -0.451 57.630 58.100 -0.032 0.000 1.251 94 Y CB 1.006 39.446 38.460 -0.033 0.000 1.260 94 Y HN -0.021 nan 8.280 nan 0.000 0.528 95 S N 0.364 116.157 115.700 0.155 0.000 2.571 95 S HA 0.257 4.745 4.470 0.029 0.000 0.284 95 S C 0.063 174.747 174.600 0.140 0.000 1.128 95 S CA -0.902 57.383 58.200 0.142 0.000 0.970 95 S CB 1.078 64.407 63.200 0.216 0.000 1.039 95 S HN 0.379 nan 8.310 nan 0.000 0.485 96 K N 2.808 123.256 120.400 0.081 0.000 2.444 96 K HA 0.436 4.774 4.320 0.029 0.000 0.193 96 K C 0.655 177.273 176.600 0.029 0.000 1.024 96 K CA 0.037 56.356 56.287 0.053 0.000 1.077 96 K CB 0.020 32.531 32.500 0.018 0.000 0.833 96 K HN 0.517 nan 8.250 nan 0.000 0.517 97 A N 2.368 125.197 122.820 0.015 0.000 2.567 97 A HA -0.011 4.326 4.320 0.029 0.000 0.240 97 A C 0.636 178.119 177.584 -0.169 0.000 1.053 97 A CA -0.039 51.900 52.037 -0.164 0.000 0.755 97 A CB 0.224 18.978 19.000 -0.411 0.000 0.978 97 A HN 0.397 nan 8.150 nan 0.000 0.507 98 K N 2.128 122.422 120.400 -0.176 0.000 2.152 98 K HA -0.134 4.203 4.320 0.029 0.000 0.206 98 K C 1.672 178.174 176.600 -0.162 0.000 1.048 98 K CA 1.315 57.532 56.287 -0.116 0.000 0.933 98 K CB -0.287 32.160 32.500 -0.088 0.000 0.721 98 K HN 0.574 nan 8.250 nan 0.000 0.447 99 V N 0.751 120.444 119.914 -0.369 0.000 2.688 99 V HA -0.198 3.940 4.120 0.029 0.000 0.256 99 V C 0.861 176.807 176.094 -0.246 0.000 1.084 99 V CA 1.666 63.719 62.300 -0.411 0.000 1.103 99 V CB -0.295 31.061 31.823 -0.779 0.000 0.688 99 V HN 0.187 nan 8.190 nan 0.000 0.480 100 F N 0.355 120.308 119.950 0.005 0.000 2.682 100 F HA 0.249 4.793 4.527 0.029 0.000 0.308 100 F C 2.002 177.823 175.800 0.035 0.000 1.093 100 F CA -0.041 57.999 58.000 0.067 0.000 1.244 100 F CB -0.605 38.434 39.000 0.064 0.000 1.052 100 F HN 0.349 nan 8.300 nan 0.000 0.573 101 E N 1.520 121.810 120.200 0.149 0.000 2.233 101 E HA -0.214 4.153 4.350 0.029 0.000 0.199 101 E C 0.236 176.958 176.600 0.203 0.000 1.004 101 E CA 1.764 58.253 56.400 0.148 0.000 0.819 101 E CB -0.611 29.167 29.700 0.130 0.000 0.738 101 E HN 0.541 nan 8.360 nan 0.000 0.478 102 H N -1.707 117.422 119.070 0.098 0.000 3.079 102 H HA 0.321 4.894 4.556 0.029 0.000 0.356 102 H C -0.866 174.499 175.328 0.063 0.000 1.221 102 H CA -1.131 54.957 56.048 0.066 0.000 1.185 102 H CB 0.352 30.136 29.762 0.035 0.000 1.882 102 H HN -0.035 nan 8.280 nan 0.000 0.543 103 I N 1.979 122.632 120.570 0.138 0.000 2.683 103 I HA 0.100 4.288 4.170 0.029 0.000 0.286 103 I C 1.459 177.622 176.117 0.077 0.000 1.175 103 I CA 2.106 63.441 61.300 0.057 0.000 1.429 103 I CB 0.562 38.585 38.000 0.039 0.000 1.371 103 I HN 1.076 nan 8.210 nan 0.000 0.569 104 G N 4.783 113.569 108.800 -0.024 0.000 2.234 104 G HA2 -0.275 3.703 3.960 0.029 0.000 0.235 104 G HA3 -0.275 3.703 3.960 0.029 0.000 0.235 104 G C 0.479 175.326 174.900 -0.089 0.000 0.997 104 G CA -0.161 44.932 45.100 -0.013 0.000 0.623 104 G HN 0.613 nan 8.290 nan 0.000 0.514 105 K N 1.490 121.701 120.400 -0.315 0.000 2.447 105 K HA 0.343 4.681 4.320 0.029 0.000 0.281 105 K C 0.043 176.551 176.600 -0.153 0.000 1.031 105 K CA 0.299 56.357 56.287 -0.383 0.000 1.019 105 K CB 0.125 32.185 32.500 -0.733 0.000 0.918 105 K HN 0.283 nan 8.250 nan 0.000 0.476 106 K N 2.627 122.987 120.400 -0.066 0.000 2.182 106 K HA 0.269 4.606 4.320 0.029 0.000 0.262 106 K C -0.986 175.667 176.600 0.088 0.000 0.957 106 K CA -0.659 55.633 56.287 0.010 0.000 0.842 106 K CB 2.091 34.533 32.500 -0.096 0.000 1.099 106 K HN 0.471 nan 8.250 nan 0.000 0.438 107 T N 3.928 118.615 114.554 0.223 0.000 2.841 107 T HA 0.328 4.695 4.350 0.029 0.000 0.285 107 T C -2.672 172.195 174.700 0.279 0.000 0.991 107 T CA -1.779 60.463 62.100 0.237 0.000 0.966 107 T CB 1.782 70.841 68.868 0.318 0.000 0.962 107 T HN 0.247 nan 8.240 nan 0.000 0.438 108 P HA 0.345 nan 4.420 nan 0.000 0.268 108 P C -0.606 176.900 177.300 0.342 0.000 1.205 108 P CA -0.371 62.898 63.100 0.282 0.000 0.771 108 P CB 0.318 32.161 31.700 0.237 0.000 0.858 109 I N -1.133 119.588 120.570 0.252 0.000 2.934 109 I HA 0.914 5.102 4.170 0.029 0.000 0.306 109 I C -1.326 174.892 176.117 0.168 0.000 1.110 109 I CA -1.538 59.783 61.300 0.035 0.000 1.019 109 I CB 2.648 40.432 38.000 -0.360 0.000 1.227 109 I HN 0.234 nan 8.210 nan 0.000 0.434 110 A N 4.037 126.863 122.820 0.010 0.000 2.371 110 A HA 0.860 5.197 4.320 0.029 0.000 0.311 110 A C -1.129 176.299 177.584 -0.260 0.000 1.068 110 A CA -0.609 51.385 52.037 -0.072 0.000 0.744 110 A CB 1.811 20.927 19.000 0.194 0.000 1.239 110 A HN 0.580 nan 8.150 nan 0.000 0.435 111 V N 1.753 121.396 119.914 -0.453 0.000 2.876 111 V HA 0.702 4.840 4.120 0.029 0.000 0.312 111 V C -0.170 175.613 176.094 -0.519 0.000 1.085 111 V CA -0.676 61.332 62.300 -0.487 0.000 0.945 111 V CB 2.129 33.572 31.823 -0.634 0.000 1.017 111 V HN 0.977 nan 8.190 nan 0.000 0.428 112 R N 2.541 122.714 120.500 -0.545 0.000 2.538 112 R HA 0.647 5.005 4.340 0.029 0.000 0.292 112 R C -1.898 174.053 176.300 -0.582 0.000 1.008 112 R CA -0.403 55.450 56.100 -0.412 0.000 0.896 112 R CB 1.422 31.703 30.300 -0.032 0.000 1.187 112 R HN 0.562 nan 8.270 nan 0.000 0.440 113 F N 1.783 121.526 119.950 -0.345 0.000 2.432 113 F HA 0.612 5.156 4.527 0.029 0.000 0.329 113 F C 0.424 176.060 175.800 -0.274 0.000 1.076 113 F CA -0.222 57.477 58.000 -0.501 0.000 1.018 113 F CB 2.238 40.517 39.000 -1.202 0.000 1.201 113 F HN 0.658 nan 8.300 nan 0.000 0.489 114 S N -1.113 114.662 115.700 0.126 0.000 2.615 114 S HA 0.566 5.053 4.470 0.029 0.000 0.268 114 S C -0.697 174.054 174.600 0.252 0.000 1.146 114 S CA -0.849 57.488 58.200 0.228 0.000 0.818 114 S CB 1.154 64.524 63.200 0.284 0.000 1.111 114 S HN 0.743 nan 8.310 nan 0.000 0.465 115 T N -1.281 113.376 114.554 0.172 0.000 2.924 115 T HA 0.743 5.110 4.350 0.029 0.000 0.301 115 T C 0.854 175.479 174.700 -0.125 0.000 1.120 115 T CA 0.043 62.185 62.100 0.070 0.000 0.940 115 T CB 0.274 69.177 68.868 0.057 0.000 1.591 115 T HN 0.771 nan 8.240 nan 0.000 0.578 116 V N -0.384 119.417 119.914 -0.189 0.000 3.054 116 V HA 0.352 4.489 4.120 0.029 0.000 0.227 116 V C 2.787 178.767 176.094 -0.190 0.000 1.252 116 V CA 0.639 62.721 62.300 -0.364 0.000 1.279 116 V CB -0.930 30.729 31.823 -0.273 0.000 1.118 116 V HN 0.990 nan 8.190 nan 0.000 0.504 117 A N 0.708 123.431 122.820 -0.161 0.000 1.930 117 A HA 0.292 4.629 4.320 0.029 0.000 0.215 117 A C 1.613 179.125 177.584 -0.119 0.000 1.176 117 A CA 1.130 53.063 52.037 -0.172 0.000 0.632 117 A CB -1.008 17.858 19.000 -0.224 0.000 0.819 117 A HN 0.586 nan 8.150 nan 0.000 0.445 118 G N 0.231 108.982 108.800 -0.082 0.000 2.491 118 G HA2 0.401 4.378 3.960 0.029 0.000 0.238 118 G HA3 0.401 4.378 3.960 0.029 0.000 0.238 118 G C -0.248 174.639 174.900 -0.020 0.000 1.277 118 G CA -0.231 44.838 45.100 -0.051 0.000 0.851 118 G HN 0.458 nan 8.290 nan 0.000 0.573 119 E N 0.054 120.245 120.200 -0.015 0.000 2.385 119 E HA 0.361 4.728 4.350 0.029 0.000 0.254 119 E C 0.608 177.230 176.600 0.037 0.000 1.228 119 E CA -0.274 56.134 56.400 0.013 0.000 0.956 119 E CB 0.434 30.141 29.700 0.011 0.000 1.116 119 E HN 0.348 nan 8.360 nan 0.000 0.507 120 S N 0.101 115.833 115.700 0.054 0.000 2.549 120 S HA 0.367 4.854 4.470 0.029 0.000 0.286 120 S C 1.100 175.728 174.600 0.046 0.000 1.314 120 S CA 0.540 58.780 58.200 0.067 0.000 1.062 120 S CB 0.402 63.651 63.200 0.081 0.000 0.865 120 S HN 0.781 nan 8.310 nan 0.000 0.498 121 G N 2.242 111.067 108.800 0.042 0.000 2.308 121 G HA2 -0.307 3.670 3.960 0.029 0.000 0.221 121 G HA3 -0.307 3.670 3.960 0.029 0.000 0.221 121 G C 0.405 175.320 174.900 0.025 0.000 1.032 121 G CA 0.041 45.157 45.100 0.027 0.000 0.623 121 G HN 1.216 nan 8.290 nan 0.000 0.506 122 S N 0.951 116.667 115.700 0.025 0.000 2.580 122 S HA 0.577 5.065 4.470 0.029 0.000 0.261 122 S C 0.781 175.397 174.600 0.028 0.000 1.366 122 S CA 0.717 58.927 58.200 0.017 0.000 0.996 122 S CB 1.168 64.371 63.200 0.006 0.000 0.902 122 S HN 2.036 nan 8.310 nan 0.000 0.566 123 A N 0.547 123.379 122.820 0.020 0.000 2.340 123 A HA 0.404 4.742 4.320 0.029 0.000 0.268 123 A C 0.711 178.320 177.584 0.041 0.000 1.100 123 A CA -0.583 51.470 52.037 0.027 0.000 0.803 123 A CB -0.002 19.004 19.000 0.010 0.000 1.043 123 A HN 0.859 nan 8.150 nan 0.000 0.488 124 D N 0.531 120.969 120.400 0.063 0.000 2.137 124 D HA -0.054 4.604 4.640 0.029 0.000 0.202 124 D C 1.408 177.736 176.300 0.047 0.000 0.970 124 D CA 2.166 56.218 54.000 0.085 0.000 0.837 124 D CB -0.262 40.610 40.800 0.120 0.000 0.981 124 D HN 0.668 nan 8.370 nan 0.000 0.475 125 T N 0.057 114.613 114.554 0.004 0.000 4.309 125 T HA 0.360 4.727 4.350 0.029 0.000 0.242 125 T C 0.329 174.999 174.700 -0.050 0.000 1.142 125 T CA -0.590 61.477 62.100 -0.054 0.000 1.042 125 T CB -0.955 67.812 68.868 -0.168 0.000 1.366 125 T HN -0.060 nan 8.240 nan 0.000 0.942 126 V N -1.151 118.746 119.914 -0.028 0.000 2.960 126 V HA 0.652 4.789 4.120 0.029 0.000 0.315 126 V C 0.133 176.196 176.094 -0.052 0.000 1.087 126 V CA -1.930 60.346 62.300 -0.039 0.000 0.982 126 V CB 1.804 33.606 31.823 -0.033 0.000 1.039 126 V HN 0.531 nan 8.190 nan 0.000 0.437 127 R N 1.632 122.081 120.500 -0.084 0.000 2.401 127 R HA 0.488 4.845 4.340 0.029 0.000 0.299 127 R C -1.044 175.185 176.300 -0.118 0.000 1.064 127 R CA 0.479 56.498 56.100 -0.134 0.000 1.000 127 R CB -0.041 30.121 30.300 -0.230 0.000 0.973 127 R HN 1.020 nan 8.270 nan 0.000 0.438 128 D N 3.355 123.714 120.400 -0.069 0.000 2.912 128 D HA 0.212 4.869 4.640 0.029 0.000 0.263 128 D C -2.848 173.497 176.300 0.076 0.000 1.152 128 D CA -0.960 53.041 54.000 0.001 0.000 0.728 128 D CB 1.636 42.429 40.800 -0.011 0.000 1.337 128 D HN 0.222 nan 8.370 nan 0.000 0.435 129 P HA 0.412 nan 4.420 nan 0.000 0.275 129 P C -0.777 176.653 177.300 0.215 0.000 1.266 129 P CA -0.444 62.796 63.100 0.233 0.000 0.793 129 P CB 0.535 32.450 31.700 0.360 0.000 1.074 130 R N 0.433 121.099 120.500 0.278 0.000 2.534 130 R HA 0.525 4.882 4.340 0.029 0.000 0.301 130 R C 0.147 176.673 176.300 0.376 0.000 0.961 130 R CA -0.648 55.633 56.100 0.300 0.000 0.871 130 R CB 1.573 32.054 30.300 0.302 0.000 1.170 130 R HN 0.624 nan 8.270 nan 0.000 0.446 131 G N 1.388 110.446 108.800 0.429 0.000 2.467 131 G HA2 0.370 4.347 3.960 0.029 0.000 0.257 131 G HA3 0.370 4.347 3.960 0.029 0.000 0.257 131 G C -0.960 174.085 174.900 0.242 0.000 1.227 131 G CA 0.049 45.364 45.100 0.357 0.000 0.835 131 G HN 0.399 nan 8.290 nan 0.000 0.556 132 F N 2.046 121.942 119.950 -0.090 0.000 3.065 132 F HA 0.572 5.116 4.527 0.028 0.000 0.383 132 F C 0.046 175.604 175.800 -0.403 0.000 1.259 132 F CA -1.806 56.056 58.000 -0.230 0.000 1.217 132 F CB 0.523 39.507 39.000 -0.027 0.000 2.042 132 F HN 0.669 nan 8.300 nan 0.000 0.641 133 A N 3.193 125.761 122.820 -0.419 0.000 2.309 133 A HA 0.773 5.110 4.320 0.029 0.000 0.298 133 A C -1.115 175.896 177.584 -0.955 0.000 1.165 133 A CA -0.417 51.073 52.037 -0.912 0.000 0.821 133 A CB 0.936 18.904 19.000 -1.719 0.000 1.102 133 A HN 0.326 nan 8.150 nan 0.000 0.500 134 V N 2.844 122.275 119.914 -0.805 0.000 2.487 134 V HA 0.425 4.563 4.120 0.029 0.000 0.298 134 V C 0.003 175.748 176.094 -0.581 0.000 1.028 134 V CA -0.722 61.132 62.300 -0.744 0.000 0.860 134 V CB 1.591 32.777 31.823 -1.061 0.000 0.991 134 V HN 0.916 nan 8.190 nan 0.000 0.427 135 K N 4.364 124.532 120.400 -0.386 0.000 2.293 135 K HA 0.569 4.907 4.320 0.029 0.000 0.267 135 K C -1.609 174.617 176.600 -0.622 0.000 1.010 135 K CA -0.456 55.597 56.287 -0.389 0.000 0.875 135 K CB 0.724 32.986 32.500 -0.396 0.000 1.106 135 K HN 0.479 nan 8.250 nan 0.000 0.450 136 F N 4.204 123.839 119.950 -0.525 0.000 2.385 136 F HA 0.259 4.803 4.527 0.029 0.000 0.360 136 F C -0.431 175.195 175.800 -0.291 0.000 1.122 136 F CA -0.649 57.139 58.000 -0.352 0.000 1.090 136 F CB 0.687 39.500 39.000 -0.312 0.000 1.150 136 F HN 0.415 nan 8.300 nan 0.000 0.472 137 Y N 1.825 122.135 120.300 0.017 0.000 2.636 137 Y HA 0.255 4.822 4.550 0.029 0.000 0.341 137 Y C 1.024 176.843 175.900 -0.135 0.000 1.169 137 Y CA -0.802 57.222 58.100 -0.127 0.000 1.498 137 Y CB -0.139 38.109 38.460 -0.353 0.000 1.362 137 Y HN 0.573 nan 8.280 nan 0.000 0.494 138 T N -2.251 112.318 114.554 0.026 0.000 2.881 138 T HA 0.228 4.595 4.350 0.029 0.000 0.278 138 T C 0.972 175.638 174.700 -0.057 0.000 0.982 138 T CA -0.707 61.378 62.100 -0.024 0.000 0.989 138 T CB 1.215 70.043 68.868 -0.066 0.000 1.058 138 T HN 0.512 nan 8.240 nan 0.000 0.529 139 E N -0.059 120.105 120.200 -0.061 0.000 2.268 139 E HA 0.005 4.372 4.350 0.029 0.000 0.195 139 E C 0.624 177.189 176.600 -0.057 0.000 0.995 139 E CA 0.743 57.108 56.400 -0.058 0.000 0.836 139 E CB -0.000 29.674 29.700 -0.043 0.000 0.763 139 E HN 0.561 nan 8.360 nan 0.000 0.491 140 D N 0.240 120.599 120.400 -0.068 0.000 2.561 140 D HA 0.245 4.902 4.640 0.029 0.000 0.232 140 D C 0.362 176.626 176.300 -0.059 0.000 1.198 140 D CA 0.561 54.520 54.000 -0.068 0.000 0.826 140 D CB 0.040 40.785 40.800 -0.091 0.000 0.992 140 D HN 0.176 nan 8.370 nan 0.000 0.490 141 G N 0.823 109.595 108.800 -0.048 0.000 2.760 141 G HA2 -0.245 3.733 3.960 0.029 0.000 0.246 141 G HA3 -0.245 3.733 3.960 0.029 0.000 0.246 141 G C -0.261 174.627 174.900 -0.019 0.000 1.359 141 G CA -1.000 44.081 45.100 -0.032 0.000 0.861 141 G HN 0.205 nan 8.290 nan 0.000 0.541 142 N N -0.398 118.294 118.700 -0.014 0.000 2.520 142 N HA 0.450 5.208 4.740 0.029 0.000 0.273 142 N C -0.596 174.945 175.510 0.051 0.000 1.155 142 N CA 0.026 53.057 53.050 -0.031 0.000 0.967 142 N CB 1.032 39.458 38.487 -0.101 0.000 1.092 142 N HN 0.678 nan 8.380 nan 0.000 0.457 143 W N 2.901 124.104 121.300 -0.161 0.000 2.362 143 W HA 0.352 5.029 4.660 0.029 0.000 0.316 143 W C -1.405 175.060 176.519 -0.090 0.000 1.024 143 W CA -0.970 56.263 57.345 -0.188 0.000 1.270 143 W CB 0.525 29.763 29.460 -0.370 0.000 1.273 143 W HN 0.321 nan 8.180 nan 0.000 0.424 144 D N 6.081 126.403 120.400 -0.130 0.000 2.392 144 D HA 0.173 4.831 4.640 0.029 0.000 0.228 144 D C -0.877 175.155 176.300 -0.446 0.000 1.074 144 D CA -0.374 53.479 54.000 -0.245 0.000 0.838 144 D CB 1.862 42.651 40.800 -0.019 0.000 1.067 144 D HN 0.330 nan 8.370 nan 0.000 0.511 145 L N 4.214 125.025 121.223 -0.687 0.000 2.314 145 L HA 0.214 4.571 4.340 0.029 0.000 0.275 145 L C -0.728 175.880 176.870 -0.436 0.000 1.068 145 L CA -0.645 53.815 54.840 -0.633 0.000 0.894 145 L CB 0.965 42.490 42.059 -0.891 0.000 1.275 145 L HN 0.078 nan 8.230 nan 0.000 0.432 146 V N 5.683 125.415 119.914 -0.302 0.000 2.223 146 V HA 0.469 4.607 4.120 0.029 0.000 0.249 146 V C 1.162 177.153 176.094 -0.171 0.000 1.233 146 V CA -0.009 62.100 62.300 -0.318 0.000 1.131 146 V CB -0.488 31.137 31.823 -0.330 0.000 1.298 146 V HN 0.795 nan 8.190 nan 0.000 0.498 147 G N 2.688 111.402 108.800 -0.143 0.000 2.531 147 G HA2 0.540 4.517 3.960 0.029 0.000 0.313 147 G HA3 0.540 4.517 3.960 0.029 0.000 0.313 147 G C -0.532 174.379 174.900 0.018 0.000 1.238 147 G CA -0.542 44.538 45.100 -0.034 0.000 0.994 147 G HN 0.492 nan 8.290 nan 0.000 0.493 148 N N -1.058 117.684 118.700 0.070 0.000 2.577 148 N HA 0.210 4.968 4.740 0.029 0.000 0.285 148 N C 0.357 176.008 175.510 0.234 0.000 1.309 148 N CA -0.766 52.401 53.050 0.196 0.000 0.798 148 N CB 1.440 40.064 38.487 0.228 0.000 1.463 148 N HN 0.517 nan 8.380 nan 0.000 0.518 149 N N -1.059 117.836 118.700 0.325 0.000 2.362 149 N HA -0.006 4.752 4.740 0.029 0.000 0.204 149 N C -0.502 175.270 175.510 0.437 0.000 1.166 149 N CA 0.067 53.362 53.050 0.409 0.000 0.831 149 N CB 0.012 38.740 38.487 0.401 0.000 1.008 149 N HN 0.379 nan 8.380 nan 0.000 0.472 150 T N -0.016 114.628 114.554 0.150 0.000 2.912 150 T HA 0.370 4.738 4.350 0.029 0.000 0.299 150 T C -2.476 171.736 174.700 -0.813 0.000 1.052 150 T CA -1.689 60.135 62.100 -0.459 0.000 0.996 150 T CB 2.235 70.917 68.868 -0.310 0.000 1.070 150 T HN -0.162 nan 8.240 nan 0.000 0.465 151 P HA 0.190 nan 4.420 nan 0.000 0.241 151 P C 0.463 177.373 177.300 -0.649 0.000 1.191 151 P CA 0.286 62.748 63.100 -1.063 0.000 0.771 151 P CB -0.096 30.932 31.700 -1.120 0.000 0.929 152 I N -5.784 114.411 120.570 -0.626 0.000 3.445 152 I HA 0.675 4.863 4.170 0.029 0.000 0.303 152 I C -0.918 175.033 176.117 -0.276 0.000 1.129 152 I CA -1.651 59.373 61.300 -0.459 0.000 0.989 152 I CB 1.803 39.439 38.000 -0.607 0.000 1.314 152 I HN -0.301 nan 8.210 nan 0.000 0.488 153 F N -0.512 119.198 119.950 -0.401 0.000 2.692 153 F HA 0.494 5.039 4.527 0.030 0.000 0.320 153 F C -0.090 175.502 175.800 -0.347 0.000 1.123 153 F CA -0.740 57.059 58.000 -0.334 0.000 0.961 153 F CB 1.971 40.912 39.000 -0.099 0.000 1.383 153 F HN 0.407 nan 8.300 nan 0.000 0.483 154 F N 2.159 121.630 119.950 -0.798 0.000 2.325 154 F HA 0.064 4.609 4.527 0.029 0.000 0.299 154 F C 0.655 176.306 175.800 -0.248 0.000 1.090 154 F CA 0.778 58.413 58.000 -0.608 0.000 1.392 154 F CB -0.289 38.089 39.000 -1.037 0.000 1.053 154 F HN 0.110 nan 8.300 nan 0.000 0.521 155 I N -2.067 118.621 120.570 0.196 0.000 3.145 155 I HA 0.492 4.680 4.170 0.029 0.000 0.313 155 I C 0.567 176.832 176.117 0.247 0.000 1.122 155 I CA -1.159 60.282 61.300 0.235 0.000 0.987 155 I CB 2.333 40.529 38.000 0.327 0.000 1.236 155 I HN -0.072 nan 8.210 nan 0.000 0.453 156 R N 0.049 120.657 120.500 0.180 0.000 2.476 156 R HA 0.399 4.756 4.340 0.029 0.000 0.276 156 R C -0.677 175.709 176.300 0.142 0.000 0.941 156 R CA -0.293 55.895 56.100 0.146 0.000 1.088 156 R CB 0.447 30.808 30.300 0.102 0.000 1.216 156 R HN 0.719 nan 8.270 nan 0.000 0.533 157 D N 1.430 121.931 120.400 0.168 0.000 2.863 157 D HA 0.190 4.848 4.640 0.029 0.000 0.245 157 D C -1.958 174.453 176.300 0.185 0.000 1.211 157 D CA -2.166 51.922 54.000 0.147 0.000 0.888 157 D CB 2.720 43.599 40.800 0.132 0.000 1.483 157 D HN -0.177 nan 8.370 nan 0.000 0.533 158 P HA -0.076 nan 4.420 nan 0.000 0.220 158 P C 1.740 179.159 177.300 0.198 0.000 1.148 158 P CA 0.374 63.570 63.100 0.161 0.000 0.803 158 P CB 0.646 32.394 31.700 0.079 0.000 0.782 159 I N -1.060 119.603 120.570 0.156 0.000 2.916 159 I HA -0.146 4.041 4.170 0.029 0.000 0.267 159 I C 1.759 177.980 176.117 0.173 0.000 1.263 159 I CA 0.749 62.132 61.300 0.138 0.000 1.471 159 I CB -0.065 37.992 38.000 0.096 0.000 1.089 159 I HN -0.147 nan 8.210 nan 0.000 0.468 160 L N -1.079 120.288 121.223 0.240 0.000 2.585 160 L HA 0.010 4.368 4.340 0.029 0.000 0.226 160 L C 1.775 178.832 176.870 0.312 0.000 1.113 160 L CA 0.299 55.318 54.840 0.300 0.000 0.876 160 L CB -0.339 41.951 42.059 0.386 0.000 1.072 160 L HN 0.151 nan 8.230 nan 0.000 0.468 161 F N 1.952 122.011 119.950 0.182 0.000 2.069 161 F HA -0.155 4.389 4.527 0.028 0.000 0.298 161 F C -0.455 175.366 175.800 0.036 0.000 1.113 161 F CA 1.747 59.867 58.000 0.201 0.000 1.214 161 F CB -0.966 38.140 39.000 0.176 0.000 0.978 161 F HN 0.093 nan 8.300 nan 0.000 0.474 162 P HA -0.153 nan 4.420 nan 0.000 0.215 162 P C 1.839 178.746 177.300 -0.656 0.000 1.153 162 P CA 2.206 65.096 63.100 -0.349 0.000 0.853 162 P CB -0.052 31.508 31.700 -0.234 0.000 0.788 163 S N -1.289 114.170 115.700 -0.402 0.000 2.356 163 S HA -0.171 4.317 4.470 0.029 0.000 0.223 163 S C 1.648 175.826 174.600 -0.704 0.000 1.032 163 S CA 1.103 59.065 58.200 -0.397 0.000 1.005 163 S CB -1.234 61.916 63.200 -0.082 0.000 0.867 163 S HN 0.182 nan 8.310 nan 0.000 0.449 164 F N 2.177 121.547 119.950 -0.966 0.000 2.095 164 F HA -0.165 4.379 4.527 0.029 0.000 0.298 164 F C 1.863 177.151 175.800 -0.853 0.000 1.104 164 F CA 1.266 58.509 58.000 -1.262 0.000 1.232 164 F CB -0.138 38.465 39.000 -0.663 0.000 0.987 164 F HN 0.099 nan 8.300 nan 0.000 0.475 165 I N 0.600 120.525 120.570 -1.074 0.000 2.226 165 I HA -0.301 3.887 4.170 0.029 0.000 0.245 165 I C 2.401 178.168 176.117 -0.584 0.000 1.100 165 I CA 1.681 62.411 61.300 -0.949 0.000 1.374 165 I CB -1.853 35.697 38.000 -0.750 0.000 1.057 165 I HN 0.351 nan 8.210 nan 0.000 0.413 166 H N 0.488 119.228 119.070 -0.550 0.000 2.352 166 H HA -0.147 4.427 4.556 0.029 0.000 0.299 166 H C 2.464 177.527 175.328 -0.442 0.000 1.097 166 H CA 1.618 57.427 56.048 -0.397 0.000 1.311 166 H CB 0.152 29.744 29.762 -0.284 0.000 1.377 166 H HN 0.381 nan 8.280 nan 0.000 0.504 167 S N 0.525 115.962 115.700 -0.438 0.000 2.419 167 S HA -0.139 4.348 4.470 0.029 0.000 0.233 167 S C 1.843 176.105 174.600 -0.562 0.000 1.016 167 S CA 0.846 58.763 58.200 -0.471 0.000 0.974 167 S CB 0.046 62.914 63.200 -0.553 0.000 0.786 167 S HN 0.363 nan 8.310 nan 0.000 0.492 168 Q N 0.805 120.170 119.800 -0.725 0.000 2.398 168 Q HA 0.290 4.647 4.340 0.029 0.000 0.204 168 Q C 0.785 176.515 176.000 -0.450 0.000 0.932 168 Q CA 0.627 56.016 55.803 -0.691 0.000 0.916 168 Q CB 0.146 28.329 28.738 -0.925 0.000 1.024 168 Q HN 0.660 nan 8.270 nan 0.000 0.504 169 K N 0.173 120.343 120.400 -0.382 0.000 2.580 169 K HA 0.369 4.707 4.320 0.029 0.000 0.287 169 K C 0.115 176.561 176.600 -0.257 0.000 1.005 169 K CA -0.737 55.376 56.287 -0.289 0.000 1.200 169 K CB 0.586 32.934 32.500 -0.255 0.000 1.568 169 K HN -0.134 nan 8.250 nan 0.000 0.685 170 R N 1.829 122.172 120.500 -0.262 0.000 2.490 170 R HA 0.089 4.446 4.340 0.029 0.000 0.278 170 R C 0.154 176.341 176.300 -0.188 0.000 1.069 170 R CA -0.520 55.423 56.100 -0.262 0.000 1.080 170 R CB 0.276 30.307 30.300 -0.448 0.000 1.030 170 R HN 0.470 nan 8.270 nan 0.000 0.491 171 N N 4.008 122.626 118.700 -0.136 0.000 2.454 171 N HA -0.031 4.726 4.740 0.029 0.000 0.260 171 N C -1.505 173.970 175.510 -0.057 0.000 1.218 171 N CA -1.077 51.920 53.050 -0.088 0.000 0.904 171 N CB 0.951 39.406 38.487 -0.055 0.000 1.065 171 N HN 0.382 nan 8.380 nan 0.000 0.462 172 P HA -0.169 nan 4.420 nan 0.000 0.221 172 P C 0.831 178.125 177.300 -0.011 0.000 1.145 172 P CA 1.388 64.460 63.100 -0.048 0.000 0.795 172 P CB 0.431 32.084 31.700 -0.078 0.000 0.775 173 Q N 0.150 119.946 119.800 -0.007 0.000 2.388 173 Q HA -0.031 4.327 4.340 0.029 0.000 0.204 173 Q C 2.160 178.171 176.000 0.018 0.000 0.946 173 Q CA 1.495 57.298 55.803 0.000 0.000 0.880 173 Q CB -0.252 28.483 28.738 -0.005 0.000 0.997 173 Q HN 0.189 nan 8.270 nan 0.000 0.552 174 T N -3.077 111.490 114.554 0.022 0.000 3.014 174 T HA -0.074 4.293 4.350 0.029 0.000 0.263 174 T C 0.399 175.160 174.700 0.101 0.000 1.078 174 T CA 1.102 63.224 62.100 0.037 0.000 1.135 174 T CB -0.206 68.671 68.868 0.014 0.000 0.895 174 T HN 0.632 nan 8.240 nan 0.000 0.480 175 H N -0.100 118.941 119.070 -0.049 0.000 2.992 175 H HA -0.095 4.479 4.556 0.029 0.000 0.266 175 H C -0.717 174.581 175.328 -0.049 0.000 1.200 175 H CA 0.495 56.511 56.048 -0.053 0.000 1.135 175 H CB -2.227 27.508 29.762 -0.044 0.000 1.282 175 H HN 0.553 nan 8.280 nan 0.000 0.351 176 L N 0.175 121.358 121.223 -0.066 0.000 2.322 176 L HA 0.439 4.796 4.340 0.029 0.000 0.269 176 L C 0.641 177.446 176.870 -0.108 0.000 1.012 176 L CA -1.399 53.392 54.840 -0.082 0.000 0.815 176 L CB 1.096 43.135 42.059 -0.032 0.000 1.295 176 L HN -0.113 nan 8.230 nan 0.000 0.438 177 K N 1.331 121.674 120.400 -0.095 0.000 2.436 177 K HA 0.094 4.431 4.320 0.029 0.000 0.275 177 K C -0.741 175.823 176.600 -0.059 0.000 0.999 177 K CA 0.122 56.357 56.287 -0.087 0.000 0.980 177 K CB 0.390 32.862 32.500 -0.047 0.000 0.919 177 K HN 0.440 nan 8.250 nan 0.000 0.484 178 D N 3.020 123.379 120.400 -0.068 0.000 2.421 178 D HA 0.253 4.910 4.640 0.029 0.000 0.254 178 D C -2.063 174.216 176.300 -0.036 0.000 1.238 178 D CA -2.121 51.847 54.000 -0.052 0.000 0.919 178 D CB 1.522 42.283 40.800 -0.065 0.000 1.152 178 D HN -0.008 nan 8.370 nan 0.000 0.552 179 P HA -0.070 nan 4.420 nan 0.000 0.219 179 P C 0.666 178.011 177.300 0.076 0.000 1.146 179 P CA 0.746 63.853 63.100 0.011 0.000 0.808 179 P CB 0.583 32.200 31.700 -0.139 0.000 0.779 180 D N -1.585 118.822 120.400 0.011 0.000 2.097 180 D HA -0.093 4.564 4.640 0.029 0.000 0.197 180 D C 1.910 178.217 176.300 0.012 0.000 0.984 180 D CA 1.217 55.222 54.000 0.008 0.000 0.826 180 D CB -0.550 40.251 40.800 0.001 0.000 0.973 180 D HN 0.126 nan 8.370 nan 0.000 0.460 181 M N -0.265 119.318 119.600 -0.028 0.000 2.086 181 M HA -0.152 4.345 4.480 0.029 0.000 0.261 181 M C 2.254 178.469 176.300 -0.142 0.000 1.067 181 M CA 0.898 56.157 55.300 -0.067 0.000 1.116 181 M CB -0.183 32.348 32.600 -0.115 0.000 1.348 181 M HN -0.089 nan 8.290 nan 0.000 0.407 182 V N -0.942 118.830 119.914 -0.236 0.000 2.233 182 V HA -0.288 3.849 4.120 0.029 0.000 0.247 182 V C 1.752 177.509 176.094 -0.562 0.000 1.050 182 V CA 2.163 64.129 62.300 -0.557 0.000 1.010 182 V CB -0.745 30.764 31.823 -0.523 0.000 0.637 182 V HN 0.588 nan 8.190 nan 0.000 0.444 183 W N -0.266 121.009 121.300 -0.042 0.000 2.658 183 W HA 0.006 4.683 4.660 0.028 0.000 0.263 183 W C 2.233 178.781 176.519 0.048 0.000 1.274 183 W CA 0.810 58.208 57.345 0.087 0.000 1.343 183 W CB -0.268 29.236 29.460 0.074 0.000 1.106 183 W HN 0.297 nan 8.180 nan 0.000 0.615 184 D N -0.071 120.426 120.400 0.161 0.000 2.097 184 D HA -0.243 4.414 4.640 0.029 0.000 0.197 184 D C 1.853 178.237 176.300 0.141 0.000 0.984 184 D CA 1.273 55.340 54.000 0.113 0.000 0.826 184 D CB -0.462 40.396 40.800 0.096 0.000 0.973 184 D HN 0.095 nan 8.370 nan 0.000 0.460 185 F N -0.279 119.667 119.950 -0.007 0.000 2.075 185 F HA -0.147 4.397 4.527 0.029 0.000 0.297 185 F C 1.900 177.779 175.800 0.132 0.000 1.113 185 F CA 1.476 59.481 58.000 0.008 0.000 1.218 185 F CB -0.263 38.678 39.000 -0.099 0.000 0.984 185 F HN 0.037 nan 8.300 nan 0.000 0.472 186 W N 0.953 122.295 121.300 0.071 0.000 2.358 186 W HA -0.165 4.514 4.660 0.032 0.000 0.303 186 W C 3.088 179.568 176.519 -0.063 0.000 1.208 186 W CA 1.809 59.131 57.345 -0.038 0.000 1.274 186 W CB -1.712 27.686 29.460 -0.103 0.000 1.138 186 W HN 0.261 nan 8.180 nan 0.000 0.515 187 S N -0.335 115.519 115.700 0.258 0.000 2.402 187 S HA -0.118 4.369 4.470 0.029 0.000 0.229 187 S C 1.918 176.521 174.600 0.005 0.000 1.021 187 S CA 1.034 59.300 58.200 0.111 0.000 0.974 187 S CB -0.875 62.401 63.200 0.128 0.000 0.800 187 S HN 0.243 nan 8.310 nan 0.000 0.484 188 L N 0.062 121.270 121.223 -0.025 0.000 2.313 188 L HA 0.200 4.557 4.340 0.029 0.000 0.214 188 L C 0.880 177.659 176.870 -0.152 0.000 1.119 188 L CA 0.436 55.231 54.840 -0.075 0.000 0.809 188 L CB -0.068 41.948 42.059 -0.072 0.000 0.933 188 L HN 0.122 nan 8.230 nan 0.000 0.449 189 R N 0.448 120.809 120.500 -0.231 0.000 2.587 189 R HA 0.222 4.579 4.340 0.029 0.000 0.283 189 R C -1.903 174.316 176.300 -0.135 0.000 1.472 189 R CA -2.078 53.876 56.100 -0.243 0.000 1.578 189 R CB 0.127 30.126 30.300 -0.502 0.000 1.130 189 R HN -0.022 nan 8.270 nan 0.000 0.602 190 P HA -0.166 nan 4.420 nan 0.000 0.231 190 P C 0.796 178.032 177.300 -0.106 0.000 1.158 190 P CA 0.862 63.888 63.100 -0.123 0.000 0.763 190 P CB 0.400 32.029 31.700 -0.119 0.000 0.805 191 E N 1.050 121.205 120.200 -0.075 0.000 2.333 191 E HA -0.131 4.237 4.350 0.029 0.000 0.198 191 E C 1.550 178.109 176.600 -0.068 0.000 1.007 191 E CA 1.457 57.825 56.400 -0.053 0.000 0.845 191 E CB -1.025 28.666 29.700 -0.015 0.000 0.766 191 E HN 0.353 nan 8.360 nan 0.000 0.507 192 S N 0.799 116.447 115.700 -0.088 0.000 2.515 192 S HA -0.005 4.482 4.470 0.029 0.000 0.231 192 S C 2.113 176.586 174.600 -0.212 0.000 0.987 192 S CA 0.202 58.319 58.200 -0.139 0.000 0.936 192 S CB -0.630 62.481 63.200 -0.148 0.000 0.766 192 S HN 0.215 nan 8.310 nan 0.000 0.528 193 L N 0.833 121.962 121.223 -0.158 0.000 2.043 193 L HA -0.224 4.133 4.340 0.029 0.000 0.212 193 L C 2.868 179.754 176.870 0.027 0.000 1.075 193 L CA 2.235 57.019 54.840 -0.093 0.000 0.752 193 L CB -0.845 41.157 42.059 -0.095 0.000 0.891 193 L HN 0.515 nan 8.230 nan 0.000 0.432 194 H N -0.886 118.098 119.070 -0.144 0.000 2.293 194 H HA -0.244 4.330 4.556 0.030 0.000 0.300 194 H C 2.394 177.542 175.328 -0.300 0.000 1.082 194 H CA 1.545 57.478 56.048 -0.192 0.000 1.308 194 H CB 0.349 29.973 29.762 -0.230 0.000 1.375 194 H HN 0.205 nan 8.280 nan 0.000 0.495 195 Q N 0.516 120.097 119.800 -0.366 0.000 2.230 195 Q HA -0.062 4.295 4.340 0.029 0.000 0.202 195 Q C 2.221 177.970 176.000 -0.419 0.000 0.963 195 Q CA 1.083 56.512 55.803 -0.624 0.000 0.866 195 Q CB -0.173 27.850 28.738 -1.192 0.000 0.931 195 Q HN 0.322 nan 8.270 nan 0.000 0.452 196 V N 0.025 119.784 119.914 -0.260 0.000 2.427 196 V HA -0.221 3.916 4.120 0.029 0.000 0.248 196 V C 2.148 178.399 176.094 0.261 0.000 1.051 196 V CA 1.888 64.151 62.300 -0.061 0.000 1.048 196 V CB -0.572 31.065 31.823 -0.310 0.000 0.666 196 V HN 0.353 nan 8.190 nan 0.000 0.456 197 S N -0.508 115.342 115.700 0.251 0.000 2.368 197 S HA -0.172 4.316 4.470 0.029 0.000 0.225 197 S C 1.763 176.554 174.600 0.319 0.000 1.030 197 S CA 1.731 60.190 58.200 0.431 0.000 0.999 197 S CB -0.414 63.103 63.200 0.529 0.000 0.844 197 S HN 0.635 nan 8.310 nan 0.000 0.459 198 F N 1.735 121.562 119.950 -0.205 0.000 2.146 198 F HA -0.036 4.507 4.527 0.027 0.000 0.298 198 F C 1.957 177.738 175.800 -0.033 0.000 1.096 198 F CA 0.749 58.598 58.000 -0.252 0.000 1.275 198 F CB -0.197 38.501 39.000 -0.504 0.000 1.008 198 F HN 0.131 nan 8.300 nan 0.000 0.480 199 L N -0.185 121.009 121.223 -0.047 0.000 2.042 199 L HA -0.187 4.170 4.340 0.029 0.000 0.210 199 L C 1.525 178.263 176.870 -0.220 0.000 1.076 199 L CA 1.959 56.716 54.840 -0.139 0.000 0.749 199 L CB -1.021 41.035 42.059 -0.006 0.000 0.893 199 L HN 0.127 nan 8.230 nan 0.000 0.432 200 F N -0.619 119.360 119.950 0.048 0.000 2.773 200 F HA 0.157 4.701 4.527 0.029 0.000 0.304 200 F C 1.666 177.499 175.800 0.054 0.000 1.129 200 F CA 0.241 58.292 58.000 0.085 0.000 1.378 200 F CB -0.557 38.544 39.000 0.168 0.000 1.095 200 F HN 0.174 nan 8.300 nan 0.000 0.565 201 S N -1.095 114.673 115.700 0.114 0.000 2.671 201 S HA 0.114 4.601 4.470 0.029 0.000 0.272 201 S C 1.199 175.772 174.600 -0.045 0.000 1.174 201 S CA -0.668 57.576 58.200 0.075 0.000 1.004 201 S CB 0.634 63.933 63.200 0.165 0.000 1.077 201 S HN 0.074 nan 8.310 nan 0.000 0.553 202 D N 0.562 120.939 120.400 -0.038 0.000 2.182 202 D HA -0.077 4.580 4.640 0.029 0.000 0.201 202 D C 1.769 178.009 176.300 -0.100 0.000 0.986 202 D CA 1.169 55.137 54.000 -0.052 0.000 0.847 202 D CB -0.277 40.508 40.800 -0.024 0.000 0.942 202 D HN 0.521 nan 8.370 nan 0.000 0.467 203 R N 0.321 120.707 120.500 -0.190 0.000 2.339 203 R HA 0.064 4.421 4.340 0.029 0.000 0.199 203 R C 2.005 178.125 176.300 -0.300 0.000 1.018 203 R CA 0.350 56.307 56.100 -0.238 0.000 1.036 203 R CB -0.161 29.960 30.300 -0.298 0.000 0.899 203 R HN 0.098 nan 8.270 nan 0.000 0.473 204 G N 0.887 109.516 108.800 -0.285 0.000 2.484 204 G HA2 -0.070 3.907 3.960 0.029 0.000 0.218 204 G HA3 -0.070 3.907 3.960 0.029 0.000 0.218 204 G C 0.793 175.621 174.900 -0.121 0.000 1.130 204 G CA 0.293 45.256 45.100 -0.229 0.000 0.784 204 G HN 0.191 nan 8.290 nan 0.000 0.543 205 I N 2.092 122.610 120.570 -0.087 0.000 2.714 205 I HA 0.234 4.421 4.170 0.029 0.000 0.276 205 I C -2.502 173.603 176.117 -0.021 0.000 1.196 205 I CA -1.975 59.296 61.300 -0.049 0.000 1.068 205 I CB 2.166 40.129 38.000 -0.061 0.000 1.291 205 I HN -0.116 nan 8.210 nan 0.000 0.530 206 P HA -0.014 nan 4.420 nan 0.000 0.272 206 P C -0.477 176.856 177.300 0.056 0.000 1.223 206 P CA -0.066 63.070 63.100 0.059 0.000 0.784 206 P CB 1.166 32.936 31.700 0.116 0.000 0.923 207 D N 1.505 121.954 120.400 0.081 0.000 2.508 207 D HA 0.311 4.968 4.640 0.029 0.000 0.224 207 D C 0.948 177.382 176.300 0.223 0.000 1.171 207 D CA 0.806 54.881 54.000 0.124 0.000 1.006 207 D CB -1.116 39.708 40.800 0.040 0.000 1.073 207 D HN 0.659 nan 8.370 nan 0.000 0.513 208 G N 3.444 112.340 108.800 0.160 0.000 2.828 208 G HA2 -0.263 3.715 3.960 0.029 0.000 0.463 208 G HA3 -0.263 3.715 3.960 0.029 0.000 0.463 208 G C 0.738 175.524 174.900 -0.189 0.000 1.394 208 G CA -0.414 44.640 45.100 -0.077 0.000 0.862 208 G HN 0.589 nan 8.290 nan 0.000 0.540 209 H N 0.470 119.419 119.070 -0.203 0.000 2.512 209 H HA 0.048 4.621 4.556 0.029 0.000 0.279 209 H C 2.705 177.814 175.328 -0.365 0.000 0.999 209 H CA 1.362 57.092 56.048 -0.529 0.000 1.283 209 H CB 0.143 29.098 29.762 -1.345 0.000 1.421 209 H HN 0.534 nan 8.280 nan 0.000 0.554 210 R N 0.330 120.744 120.500 -0.142 0.000 2.276 210 R HA -0.005 4.353 4.340 0.029 0.000 0.203 210 R C 0.328 176.432 176.300 -0.327 0.000 1.017 210 R CA 0.450 56.436 56.100 -0.190 0.000 1.010 210 R CB 0.199 30.272 30.300 -0.379 0.000 0.900 210 R HN 0.379 nan 8.270 nan 0.000 0.469 211 H N 0.428 119.534 119.070 0.060 0.000 2.490 211 H HA 0.237 4.810 4.556 0.029 0.000 0.285 211 H C 0.166 175.585 175.328 0.152 0.000 1.127 211 H CA 0.026 56.117 56.048 0.072 0.000 0.993 211 H CB 0.098 29.884 29.762 0.040 0.000 1.653 211 H HN 0.191 nan 8.280 nan 0.000 0.557 212 M N -1.207 118.596 119.600 0.338 0.000 2.618 212 M HA 0.480 4.977 4.480 0.029 0.000 0.281 212 M C -1.315 175.301 176.300 0.528 0.000 1.267 212 M CA -1.067 54.458 55.300 0.374 0.000 0.845 212 M CB 2.291 35.087 32.600 0.328 0.000 1.732 212 M HN -0.274 nan 8.290 nan 0.000 0.461 213 N N 0.079 119.019 118.700 0.401 0.000 2.458 213 N HA 0.785 5.542 4.740 0.029 0.000 0.271 213 N C -0.645 174.878 175.510 0.021 0.000 1.210 213 N CA -0.163 53.022 53.050 0.225 0.000 0.978 213 N CB 1.680 40.117 38.487 -0.084 0.000 1.206 213 N HN 0.892 nan 8.380 nan 0.000 0.536 214 G N -0.555 107.838 108.800 -0.678 0.000 2.524 214 G HA2 0.684 4.662 3.960 0.029 0.000 0.310 214 G HA3 0.684 4.662 3.960 0.029 0.000 0.310 214 G C -1.785 171.980 174.900 -1.892 0.000 1.279 214 G CA -0.294 44.001 45.100 -1.342 0.000 0.974 214 G HN 0.408 nan 8.290 nan 0.000 0.484 215 Y N -0.709 119.012 120.300 -0.965 0.000 2.544 215 Y HA 0.483 5.050 4.550 0.029 0.000 0.342 215 Y C 1.127 176.854 175.900 -0.290 0.000 1.062 215 Y CA -0.479 57.250 58.100 -0.617 0.000 1.023 215 Y CB 2.476 40.636 38.460 -0.499 0.000 1.308 215 Y HN 0.645 nan 8.280 nan 0.000 0.457 216 G N -0.107 108.750 108.800 0.094 0.000 2.572 216 G HA2 0.136 4.113 3.960 0.029 0.000 0.216 216 G HA3 0.136 4.113 3.960 0.029 0.000 0.216 216 G C 0.829 175.827 174.900 0.163 0.000 1.133 216 G CA 0.889 46.161 45.100 0.287 0.000 0.791 216 G HN 0.723 nan 8.290 nan 0.000 0.538 217 S N -0.853 114.809 115.700 -0.064 0.000 1.577 217 S HA -0.243 4.244 4.470 0.029 0.000 0.240 217 S C 0.880 175.288 174.600 -0.321 0.000 0.755 217 S CA 1.328 59.355 58.200 -0.288 0.000 1.398 217 S CB -1.297 61.674 63.200 -0.381 0.000 1.552 217 S HN 0.677 nan 8.310 nan 0.000 0.510 218 H N 2.166 121.137 119.070 -0.164 0.000 2.757 218 H HA 0.285 4.858 4.556 0.029 0.000 0.370 218 H C 0.510 175.593 175.328 -0.410 0.000 1.172 218 H CA 0.959 56.792 56.048 -0.358 0.000 1.426 218 H CB 0.044 29.414 29.762 -0.653 0.000 1.438 218 H HN 0.375 nan 8.280 nan 0.000 0.612 219 T N 3.079 117.484 114.554 -0.248 0.000 2.832 219 T HA 0.282 4.650 4.350 0.029 0.000 0.296 219 T C 0.065 174.649 174.700 -0.193 0.000 0.968 219 T CA -0.067 61.916 62.100 -0.196 0.000 1.107 219 T CB -0.006 68.884 68.868 0.036 0.000 0.916 219 T HN 0.216 nan 8.240 nan 0.000 0.517 220 F N 1.265 121.283 119.950 0.112 0.000 2.631 220 F HA 0.624 5.168 4.527 0.029 0.000 0.350 220 F C 0.506 176.481 175.800 0.292 0.000 1.080 220 F CA -1.158 56.964 58.000 0.204 0.000 1.026 220 F CB 1.489 40.664 39.000 0.292 0.000 1.347 220 F HN 0.220 nan 8.300 nan 0.000 0.501 221 K N 1.438 122.131 120.400 0.488 0.000 2.345 221 K HA 0.651 4.989 4.320 0.029 0.000 0.255 221 K C -1.849 174.872 176.600 0.202 0.000 0.934 221 K CA -0.442 56.050 56.287 0.341 0.000 0.801 221 K CB 1.265 33.947 32.500 0.304 0.000 1.137 221 K HN 0.560 nan 8.250 nan 0.000 0.424 222 L N 3.950 125.237 121.223 0.107 0.000 2.329 222 L HA 0.563 4.920 4.340 0.029 0.000 0.279 222 L C -0.845 176.015 176.870 -0.018 0.000 1.014 222 L CA -1.283 53.596 54.840 0.065 0.000 0.814 222 L CB 1.964 44.067 42.059 0.074 0.000 1.257 222 L HN 0.324 nan 8.230 nan 0.000 0.424 223 V N 1.927 121.829 119.914 -0.019 0.000 2.487 223 V HA 0.354 4.492 4.120 0.029 0.000 0.298 223 V C -0.289 175.794 176.094 -0.019 0.000 1.028 223 V CA -0.864 61.391 62.300 -0.074 0.000 0.860 223 V CB 1.775 33.566 31.823 -0.053 0.000 0.991 223 V HN 0.903 nan 8.190 nan 0.000 0.427 224 N N 4.117 122.798 118.700 -0.031 0.000 2.476 224 N HA 0.488 5.245 4.740 0.029 0.000 0.287 224 N C 1.107 176.612 175.510 -0.008 0.000 1.262 224 N CA -0.111 52.933 53.050 -0.009 0.000 0.980 224 N CB 0.948 39.421 38.487 -0.024 0.000 1.163 224 N HN 0.540 nan 8.380 nan 0.000 0.592 225 A N -0.443 122.374 122.820 -0.005 0.000 2.024 225 A HA -0.163 4.174 4.320 0.029 0.000 0.220 225 A C 1.308 178.889 177.584 -0.005 0.000 1.164 225 A CA 1.198 53.234 52.037 -0.002 0.000 0.643 225 A CB -0.783 18.215 19.000 -0.002 0.000 0.806 225 A HN 0.716 nan 8.150 nan 0.000 0.451 226 N N -0.896 117.795 118.700 -0.014 0.000 2.398 226 N HA 0.132 4.889 4.740 0.029 0.000 0.188 226 N C 1.130 176.637 175.510 -0.005 0.000 1.122 226 N CA 1.014 54.056 53.050 -0.014 0.000 0.866 226 N CB 0.348 38.820 38.487 -0.025 0.000 0.970 226 N HN 0.651 nan 8.380 nan 0.000 0.462 227 G N 0.940 109.742 108.800 0.003 0.000 2.141 227 G HA2 -0.265 3.712 3.960 0.029 0.000 0.242 227 G HA3 -0.265 3.712 3.960 0.029 0.000 0.242 227 G C -0.238 174.673 174.900 0.019 0.000 0.982 227 G CA -0.152 44.973 45.100 0.042 0.000 0.662 227 G HN 0.400 nan 8.290 nan 0.000 0.527 228 E N 0.326 120.487 120.200 -0.064 0.000 2.301 228 E HA 0.638 5.005 4.350 0.029 0.000 0.275 228 E C 0.434 176.865 176.600 -0.282 0.000 1.030 228 E CA 0.290 56.598 56.400 -0.154 0.000 0.852 228 E CB 1.384 31.010 29.700 -0.123 0.000 1.060 228 E HN 0.719 nan 8.360 nan 0.000 0.401 229 A N 2.155 124.662 122.820 -0.521 0.000 2.374 229 A HA 0.732 5.070 4.320 0.029 0.000 0.317 229 A C -0.710 176.538 177.584 -0.561 0.000 1.094 229 A CA -0.687 50.982 52.037 -0.613 0.000 0.765 229 A CB 1.223 19.595 19.000 -1.048 0.000 1.268 229 A HN 0.430 nan 8.150 nan 0.000 0.438 230 V N -1.656 118.126 119.914 -0.219 0.000 3.130 230 V HA 0.794 4.931 4.120 0.029 0.000 0.310 230 V C -1.303 174.813 176.094 0.036 0.000 1.158 230 V CA -1.075 61.202 62.300 -0.040 0.000 1.029 230 V CB 1.223 33.063 31.823 0.029 0.000 1.057 230 V HN 0.759 nan 8.190 nan 0.000 0.436 231 Y N 1.001 121.485 120.300 0.306 0.000 2.376 231 Y HA 0.827 5.395 4.550 0.029 0.000 0.325 231 Y C 0.631 176.703 175.900 0.286 0.000 1.199 231 Y CA -0.281 58.003 58.100 0.307 0.000 1.206 231 Y CB 1.627 40.286 38.460 0.332 0.000 1.229 231 Y HN 1.248 nan 8.280 nan 0.000 0.480 232 C N 1.027 120.564 119.300 0.395 0.000 3.291 232 C HA 0.817 5.294 4.460 0.029 0.000 0.316 232 C C -1.596 173.236 174.990 -0.264 0.000 1.391 232 C CA -1.215 57.845 59.018 0.071 0.000 1.394 232 C CB 2.119 29.729 27.740 -0.218 0.000 1.744 232 C HN 0.726 nan 8.230 nan 0.000 0.461 233 K N 0.970 121.121 120.400 -0.416 0.000 2.378 233 K HA 0.628 4.965 4.320 0.029 0.000 0.252 233 K C -1.722 174.705 176.600 -0.288 0.000 0.931 233 K CA -0.116 55.911 56.287 -0.434 0.000 0.794 233 K CB 1.771 33.967 32.500 -0.507 0.000 1.181 233 K HN 0.733 nan 8.250 nan 0.000 0.425 234 F N 2.259 122.203 119.950 -0.010 0.000 2.420 234 F HA 0.371 4.915 4.527 0.029 0.000 0.342 234 F C 0.850 176.509 175.800 -0.234 0.000 1.113 234 F CA -0.279 57.676 58.000 -0.075 0.000 1.059 234 F CB 1.075 40.072 39.000 -0.004 0.000 1.128 234 F HN 0.264 nan 8.300 nan 0.000 0.475 235 H N 2.883 121.895 119.070 -0.096 0.000 2.717 235 H HA 0.345 4.919 4.556 0.029 0.000 0.366 235 H C -1.529 173.744 175.328 -0.093 0.000 1.132 235 H CA -0.860 55.083 56.048 -0.175 0.000 1.180 235 H CB 2.364 32.070 29.762 -0.093 0.000 1.678 235 H HN 0.687 nan 8.280 nan 0.000 0.537 236 Y N 0.118 120.299 120.300 -0.197 0.000 2.373 236 Y HA 0.402 4.970 4.550 0.030 0.000 0.327 236 Y C -0.685 175.346 175.900 0.218 0.000 1.036 236 Y CA -1.143 56.981 58.100 0.040 0.000 1.265 236 Y CB 0.782 39.235 38.460 -0.011 0.000 1.108 236 Y HN 0.200 nan 8.280 nan 0.000 0.471 237 K N 1.770 122.439 120.400 0.449 0.000 2.205 237 K HA 0.258 4.595 4.320 0.029 0.000 0.279 237 K C 0.153 177.000 176.600 0.412 0.000 1.027 237 K CA -0.782 55.733 56.287 0.379 0.000 0.932 237 K CB 1.644 34.313 32.500 0.281 0.000 1.032 237 K HN 0.702 nan 8.250 nan 0.000 0.466 238 T N 1.691 116.417 114.554 0.286 0.000 2.867 238 T HA -0.016 4.351 4.350 0.029 0.000 0.297 238 T C 0.415 175.023 174.700 -0.153 0.000 0.989 238 T CA -0.310 61.671 62.100 -0.198 0.000 1.159 238 T CB 0.110 68.937 68.868 -0.068 0.000 0.928 238 T HN 0.394 nan 8.240 nan 0.000 0.538 239 D N 3.974 124.197 120.400 -0.294 0.000 2.349 239 D HA 0.021 4.679 4.640 0.029 0.000 0.224 239 D C 1.514 177.732 176.300 -0.137 0.000 1.029 239 D CA 0.581 54.499 54.000 -0.136 0.000 0.879 239 D CB 0.391 41.123 40.800 -0.114 0.000 0.906 239 D HN 0.610 nan 8.370 nan 0.000 0.528 240 Q N -0.076 119.592 119.800 -0.219 0.000 2.356 240 Q HA 0.343 4.700 4.340 0.029 0.000 0.205 240 Q C 0.693 176.742 176.000 0.081 0.000 0.901 240 Q CA 0.211 55.933 55.803 -0.136 0.000 0.938 240 Q CB 0.904 29.404 28.738 -0.398 0.000 1.081 240 Q HN 0.177 nan 8.270 nan 0.000 0.517 241 G N 0.673 109.516 108.800 0.073 0.000 2.777 241 G HA2 -0.175 3.802 3.960 0.029 0.000 0.686 241 G HA3 -0.175 3.802 3.960 0.029 0.000 0.686 241 G C -0.717 174.312 174.900 0.216 0.000 1.177 241 G CA -0.970 44.212 45.100 0.137 0.000 0.775 241 G HN 0.068 nan 8.290 nan 0.000 0.613 242 I N 1.573 122.237 120.570 0.157 0.000 2.598 242 I HA 0.308 4.495 4.170 0.029 0.000 0.284 242 I C 0.748 176.921 176.117 0.093 0.000 1.140 242 I CA 0.754 62.151 61.300 0.161 0.000 1.420 242 I CB 1.086 39.173 38.000 0.145 0.000 1.387 242 I HN 0.647 nan 8.210 nan 0.000 0.553 243 K N 6.192 126.637 120.400 0.075 0.000 2.553 243 K HA 0.406 4.744 4.320 0.029 0.000 0.250 243 K C -1.195 175.397 176.600 -0.014 0.000 0.953 243 K CA -0.644 55.604 56.287 -0.065 0.000 0.800 243 K CB 1.778 34.044 32.500 -0.390 0.000 1.243 243 K HN 0.547 nan 8.250 nan 0.000 0.435 244 N N 3.199 121.883 118.700 -0.026 0.000 2.453 244 N HA 0.499 5.256 4.740 0.029 0.000 0.290 244 N C -0.974 174.512 175.510 -0.040 0.000 1.250 244 N CA -0.619 52.420 53.050 -0.017 0.000 0.815 244 N CB 1.403 39.880 38.487 -0.016 0.000 1.381 244 N HN 0.379 nan 8.380 nan 0.000 0.510 245 L N 0.884 122.079 121.223 -0.048 0.000 2.317 245 L HA 0.350 4.707 4.340 0.029 0.000 0.281 245 L C 0.948 177.783 176.870 -0.058 0.000 1.024 245 L CA -0.720 54.078 54.840 -0.071 0.000 0.810 245 L CB 1.499 43.490 42.059 -0.114 0.000 1.240 245 L HN 0.621 nan 8.230 nan 0.000 0.427 246 S N 1.529 117.197 115.700 -0.052 0.000 2.589 246 S HA 0.113 4.600 4.470 0.029 0.000 0.265 246 S C 1.188 175.767 174.600 -0.036 0.000 1.342 246 S CA -0.842 57.337 58.200 -0.035 0.000 1.005 246 S CB 1.310 64.493 63.200 -0.028 0.000 0.909 246 S HN 0.345 nan 8.310 nan 0.000 0.555 247 V N 2.045 121.950 119.914 -0.015 0.000 2.392 247 V HA -0.177 3.961 4.120 0.029 0.000 0.249 247 V C 2.546 178.633 176.094 -0.013 0.000 1.059 247 V CA 2.418 64.714 62.300 -0.006 0.000 1.051 247 V CB -1.358 30.480 31.823 0.025 0.000 0.658 247 V HN 0.892 nan 8.190 nan 0.000 0.455 248 E N 0.036 120.229 120.200 -0.012 0.000 2.028 248 E HA -0.191 4.176 4.350 0.029 0.000 0.191 248 E C 2.019 178.598 176.600 -0.035 0.000 0.988 248 E CA 1.489 57.880 56.400 -0.015 0.000 0.799 248 E CB -0.333 29.361 29.700 -0.009 0.000 0.755 248 E HN 0.542 nan 8.360 nan 0.000 0.447 249 D N 0.235 120.604 120.400 -0.051 0.000 2.144 249 D HA -0.098 4.560 4.640 0.029 0.000 0.199 249 D C 1.872 178.101 176.300 -0.119 0.000 0.984 249 D CA 1.370 55.321 54.000 -0.082 0.000 0.834 249 D CB -0.282 40.464 40.800 -0.091 0.000 0.955 249 D HN 0.199 nan 8.370 nan 0.000 0.465 250 A N 1.062 123.816 122.820 -0.110 0.000 1.933 250 A HA -0.036 4.301 4.320 0.029 0.000 0.218 250 A C 2.311 179.840 177.584 -0.092 0.000 1.175 250 A CA 2.072 54.033 52.037 -0.126 0.000 0.628 250 A CB -0.581 18.364 19.000 -0.092 0.000 0.814 250 A HN 0.235 nan 8.150 nan 0.000 0.444 251 A N -0.149 122.636 122.820 -0.058 0.000 1.873 251 A HA -0.151 4.187 4.320 0.029 0.000 0.215 251 A C 2.263 179.824 177.584 -0.039 0.000 1.186 251 A CA 1.729 53.745 52.037 -0.035 0.000 0.616 251 A CB -0.518 18.473 19.000 -0.014 0.000 0.823 251 A HN 0.568 nan 8.150 nan 0.000 0.442 252 R N -0.263 120.209 120.500 -0.047 0.000 2.073 252 R HA -0.064 4.294 4.340 0.029 0.000 0.234 252 R C 1.944 178.211 176.300 -0.055 0.000 1.134 252 R CA 1.641 57.716 56.100 -0.042 0.000 0.952 252 R CB -0.437 29.838 30.300 -0.041 0.000 0.850 252 R HN 0.497 nan 8.270 nan 0.000 0.433 253 L N 1.060 122.223 121.223 -0.100 0.000 2.131 253 L HA -0.138 4.220 4.340 0.029 0.000 0.210 253 L C 2.624 179.450 176.870 -0.073 0.000 1.092 253 L CA 1.462 56.225 54.840 -0.128 0.000 0.759 253 L CB -0.424 41.443 42.059 -0.320 0.000 0.903 253 L HN 0.393 nan 8.230 nan 0.000 0.435 254 S N -1.040 114.621 115.700 -0.063 0.000 2.442 254 S HA -0.236 4.251 4.470 0.029 0.000 0.236 254 S C 1.891 176.484 174.600 -0.011 0.000 1.007 254 S CA 1.085 59.267 58.200 -0.030 0.000 0.965 254 S CB -0.172 63.011 63.200 -0.028 0.000 0.773 254 S HN 0.515 nan 8.310 nan 0.000 0.504 255 Q N 1.097 120.889 119.800 -0.013 0.000 2.200 255 Q HA 0.057 4.414 4.340 0.029 0.000 0.197 255 Q C 1.861 177.863 176.000 0.003 0.000 0.953 255 Q CA 0.993 56.794 55.803 -0.003 0.000 0.851 255 Q CB -0.228 28.507 28.738 -0.004 0.000 0.938 255 Q HN 0.745 nan 8.270 nan 0.000 0.488 256 E N 0.493 120.694 120.200 0.001 0.000 2.072 256 E HA -0.128 4.240 4.350 0.029 0.000 0.191 256 E C -0.102 176.516 176.600 0.029 0.000 0.985 256 E CA 1.090 57.498 56.400 0.013 0.000 0.801 256 E CB 0.242 29.949 29.700 0.012 0.000 0.750 256 E HN 0.143 nan 8.360 nan 0.000 0.452 257 D N -1.514 118.911 120.400 0.041 0.000 2.411 257 D HA 0.129 4.787 4.640 0.029 0.000 0.239 257 D C -2.372 173.976 176.300 0.080 0.000 1.307 257 D CA -1.872 52.171 54.000 0.072 0.000 0.930 257 D CB 1.169 42.047 40.800 0.131 0.000 1.395 257 D HN -0.262 nan 8.370 nan 0.000 0.536 258 P HA 0.010 nan 4.420 nan 0.000 0.225 258 P C -0.004 177.340 177.300 0.073 0.000 1.148 258 P CA 0.794 63.922 63.100 0.048 0.000 0.779 258 P CB 0.337 32.054 31.700 0.029 0.000 0.780 259 D N -2.555 117.891 120.400 0.078 0.000 2.525 259 D HA 0.040 4.698 4.640 0.029 0.000 0.229 259 D C 1.114 177.474 176.300 0.101 0.000 1.202 259 D CA -0.408 53.638 54.000 0.078 0.000 0.828 259 D CB -0.498 40.319 40.800 0.027 0.000 1.008 259 D HN 0.185 nan 8.370 nan 0.000 0.493 260 Y N 1.971 122.269 120.300 -0.005 0.000 2.102 260 Y HA -0.272 4.295 4.550 0.029 0.000 0.280 260 Y C 2.292 178.168 175.900 -0.039 0.000 1.178 260 Y CA 2.299 60.388 58.100 -0.018 0.000 1.146 260 Y CB -0.116 38.325 38.460 -0.031 0.000 0.968 260 Y HN 0.100 nan 8.280 nan 0.000 0.504 261 G N 0.056 108.869 108.800 0.022 0.000 2.402 261 G HA2 -0.227 3.751 3.960 0.029 0.000 0.216 261 G HA3 -0.227 3.751 3.960 0.029 0.000 0.216 261 G C 1.675 176.563 174.900 -0.021 0.000 1.162 261 G CA 1.201 46.175 45.100 -0.209 0.000 0.777 261 G HN 0.506 nan 8.290 nan 0.000 0.539 262 I N -0.057 120.581 120.570 0.114 0.000 2.179 262 I HA -0.137 4.050 4.170 0.029 0.000 0.242 262 I C 2.844 179.039 176.117 0.129 0.000 1.088 262 I CA 1.182 62.591 61.300 0.181 0.000 1.357 262 I CB -0.254 37.831 38.000 0.142 0.000 1.051 262 I HN 0.100 nan 8.210 nan 0.000 0.409 263 R N 0.992 121.507 120.500 0.026 0.000 2.073 263 R HA -0.259 4.098 4.340 0.029 0.000 0.234 263 R C 2.016 178.314 176.300 -0.003 0.000 1.134 263 R CA 2.484 58.587 56.100 0.005 0.000 0.952 263 R CB -0.367 29.901 30.300 -0.054 0.000 0.850 263 R HN 0.369 nan 8.270 nan 0.000 0.433 264 D N -0.204 120.094 120.400 -0.169 0.000 2.104 264 D HA -0.216 4.441 4.640 0.029 0.000 0.194 264 D C 1.931 178.210 176.300 -0.034 0.000 0.994 264 D CA 1.253 55.134 54.000 -0.198 0.000 0.830 264 D CB -0.027 40.520 40.800 -0.421 0.000 0.959 264 D HN 0.198 nan 8.370 nan 0.000 0.452 265 L N -0.605 120.639 121.223 0.035 0.000 2.027 265 L HA 0.001 4.359 4.340 0.029 0.000 0.206 265 L C 1.981 178.957 176.870 0.175 0.000 1.074 265 L CA 1.547 56.457 54.840 0.117 0.000 0.745 265 L CB -1.000 41.179 42.059 0.200 0.000 0.898 265 L HN 0.178 nan 8.230 nan 0.000 0.433 266 F N 0.457 120.464 119.950 0.095 0.000 2.102 266 F HA -0.251 4.294 4.527 0.029 0.000 0.298 266 F C 2.317 178.175 175.800 0.096 0.000 1.105 266 F CA 1.912 59.982 58.000 0.117 0.000 1.239 266 F CB -0.361 38.707 39.000 0.114 0.000 0.991 266 F HN 0.237 nan 8.300 nan 0.000 0.474 267 N N 0.564 119.450 118.700 0.311 0.000 2.188 267 N HA -0.113 4.645 4.740 0.029 0.000 0.184 267 N C 1.976 177.529 175.510 0.071 0.000 1.018 267 N CA 1.267 54.434 53.050 0.195 0.000 0.858 267 N CB -0.749 37.826 38.487 0.147 0.000 0.989 267 N HN 0.410 nan 8.380 nan 0.000 0.426 268 A N 1.283 124.131 122.820 0.047 0.000 1.858 268 A HA -0.074 4.264 4.320 0.029 0.000 0.216 268 A C 2.314 179.904 177.584 0.011 0.000 1.190 268 A CA 0.994 53.038 52.037 0.011 0.000 0.617 268 A CB -0.690 18.314 19.000 0.007 0.000 0.827 268 A HN 0.211 nan 8.150 nan 0.000 0.443 269 I N -0.294 120.308 120.570 0.052 0.000 2.252 269 I HA -0.246 3.942 4.170 0.029 0.000 0.245 269 I C 2.890 179.047 176.117 0.067 0.000 1.102 269 I CA 1.002 62.386 61.300 0.139 0.000 1.385 269 I CB -0.319 37.739 38.000 0.097 0.000 1.064 269 I HN 0.356 nan 8.210 nan 0.000 0.414 270 A N 0.535 123.309 122.820 -0.076 0.000 2.019 270 A HA -0.172 4.165 4.320 0.029 0.000 0.219 270 A C 2.192 179.778 177.584 0.002 0.000 1.164 270 A CA 2.074 54.075 52.037 -0.059 0.000 0.644 270 A CB -0.909 18.062 19.000 -0.049 0.000 0.805 270 A HN 0.531 nan 8.150 nan 0.000 0.449 271 T N -5.021 109.523 114.554 -0.018 0.000 3.122 271 T HA 0.434 4.801 4.350 0.029 0.000 0.250 271 T C 1.268 175.885 174.700 -0.139 0.000 1.067 271 T CA 0.967 63.041 62.100 -0.043 0.000 0.966 271 T CB 0.243 69.098 68.868 -0.021 0.000 1.002 271 T HN 1.600 nan 8.240 nan 0.000 0.542 272 G N 2.102 110.750 108.800 -0.253 0.000 2.157 272 G HA2 -0.247 3.730 3.960 0.029 0.000 0.248 272 G HA3 -0.247 3.730 3.960 0.029 0.000 0.248 272 G C 0.114 174.521 174.900 -0.821 0.000 0.979 272 G CA -0.066 44.636 45.100 -0.663 0.000 0.650 272 G HN 0.594 nan 8.290 nan 0.000 0.529 273 K N 1.064 121.211 120.400 -0.422 0.000 2.518 273 K HA 0.315 4.652 4.320 0.029 0.000 0.244 273 K C -0.259 176.256 176.600 -0.141 0.000 1.232 273 K CA -0.452 55.680 56.287 -0.257 0.000 1.189 273 K CB -0.063 32.363 32.500 -0.124 0.000 1.737 273 K HN 0.514 nan 8.250 nan 0.000 0.333 274 Y N 3.125 123.422 120.300 -0.005 0.000 2.677 274 Y HA 0.001 4.569 4.550 0.029 0.000 0.335 274 Y C -1.402 174.480 175.900 -0.029 0.000 1.162 274 Y CA -2.109 55.995 58.100 0.006 0.000 1.483 274 Y CB -0.257 38.222 38.460 0.031 0.000 1.209 274 Y HN 0.334 nan 8.280 nan 0.000 0.528 275 P HA 0.103 nan 4.420 nan 0.000 0.275 275 P C -0.744 176.503 177.300 -0.089 0.000 1.228 275 P CA -0.267 62.767 63.100 -0.111 0.000 0.786 275 P CB 1.658 33.279 31.700 -0.131 0.000 0.927 276 S N 1.431 116.923 115.700 -0.347 0.000 2.595 276 S HA 0.718 5.205 4.470 0.029 0.000 0.281 276 S C -1.469 172.961 174.600 -0.284 0.000 1.117 276 S CA -0.786 57.365 58.200 -0.081 0.000 0.873 276 S CB 1.675 64.881 63.200 0.009 0.000 1.108 276 S HN 0.532 nan 8.310 nan 0.000 0.477 277 W N 0.574 121.992 121.300 0.197 0.000 2.915 277 W HA 0.402 5.079 4.660 0.028 0.000 0.337 277 W C -0.944 175.721 176.519 0.244 0.000 1.102 277 W CA -0.696 56.809 57.345 0.266 0.000 1.224 277 W CB 2.491 32.192 29.460 0.402 0.000 1.416 277 W HN 0.599 nan 8.180 nan 0.000 0.503 278 T N 3.081 117.882 114.554 0.412 0.000 2.743 278 T HA 0.225 4.593 4.350 0.029 0.000 0.293 278 T C -0.698 174.178 174.700 0.294 0.000 0.945 278 T CA -0.112 62.135 62.100 0.245 0.000 1.030 278 T CB 0.389 69.329 68.868 0.119 0.000 0.912 278 T HN 0.147 nan 8.240 nan 0.000 0.483 279 F N 4.542 124.557 119.950 0.108 0.000 2.424 279 F HA 0.514 5.059 4.527 0.030 0.000 0.356 279 F C -0.728 175.097 175.800 0.042 0.000 1.110 279 F CA -0.469 57.674 58.000 0.238 0.000 1.161 279 F CB 0.329 39.574 39.000 0.407 0.000 1.115 279 F HN 0.541 nan 8.300 nan 0.000 0.507 280 Y N 5.403 125.707 120.300 0.007 0.000 2.662 280 Y HA 0.686 5.254 4.550 0.031 0.000 0.335 280 Y C -0.307 175.574 175.900 -0.032 0.000 1.066 280 Y CA -1.359 56.760 58.100 0.032 0.000 1.116 280 Y CB 1.711 40.161 38.460 -0.017 0.000 1.308 280 Y HN 0.445 nan 8.280 nan 0.000 0.502 281 I N -1.348 119.338 120.570 0.193 0.000 2.894 281 I HA 0.624 4.811 4.170 0.029 0.000 0.302 281 I C -1.598 174.542 176.117 0.039 0.000 1.188 281 I CA -1.126 60.210 61.300 0.060 0.000 1.014 281 I CB 2.496 40.462 38.000 -0.057 0.000 1.242 281 I HN 0.508 nan 8.210 nan 0.000 0.430 282 Q N 2.663 122.492 119.800 0.049 0.000 2.306 282 Q HA 0.752 5.110 4.340 0.029 0.000 0.265 282 Q C -1.361 174.742 176.000 0.171 0.000 1.022 282 Q CA -1.053 54.843 55.803 0.155 0.000 0.853 282 Q CB 3.290 32.217 28.738 0.315 0.000 1.327 282 Q HN 0.585 nan 8.270 nan 0.000 0.449 283 V N 2.838 122.844 119.914 0.153 0.000 2.604 283 V HA 0.520 4.658 4.120 0.029 0.000 0.305 283 V C -0.691 175.472 176.094 0.115 0.000 1.043 283 V CA -0.659 61.665 62.300 0.040 0.000 0.888 283 V CB 1.861 33.480 31.823 -0.339 0.000 0.995 283 V HN 0.768 nan 8.190 nan 0.000 0.429 284 M N 4.871 124.482 119.600 0.017 0.000 2.204 284 M HA 0.486 4.983 4.480 0.029 0.000 0.293 284 M C 0.073 176.409 176.300 0.060 0.000 0.994 284 M CA -0.307 54.887 55.300 -0.176 0.000 0.925 284 M CB 1.990 33.961 32.600 -1.048 0.000 1.577 284 M HN 0.881 nan 8.290 nan 0.000 0.439 285 T N 1.110 115.726 114.554 0.105 0.000 2.813 285 T HA 0.251 4.618 4.350 0.029 0.000 0.297 285 T C 0.797 175.684 174.700 0.312 0.000 1.036 285 T CA -0.341 61.864 62.100 0.175 0.000 1.044 285 T CB 0.466 69.403 68.868 0.115 0.000 0.993 285 T HN 0.535 nan 8.240 nan 0.000 0.535 286 F N 1.195 121.149 119.950 0.007 0.000 2.216 286 F HA -0.026 4.519 4.527 0.029 0.000 0.300 286 F C 2.409 178.256 175.800 0.078 0.000 1.085 286 F CA 0.759 58.805 58.000 0.077 0.000 1.326 286 F CB -1.267 37.746 39.000 0.021 0.000 1.027 286 F HN 0.535 nan 8.300 nan 0.000 0.497 287 N N 0.269 119.107 118.700 0.230 0.000 2.084 287 N HA -0.173 4.584 4.740 0.029 0.000 0.190 287 N C 1.848 177.415 175.510 0.094 0.000 1.030 287 N CA 1.179 54.308 53.050 0.130 0.000 0.849 287 N CB -0.628 37.913 38.487 0.089 0.000 1.012 287 N HN 0.418 nan 8.380 nan 0.000 0.423 288 Q N 0.343 120.197 119.800 0.089 0.000 2.124 288 Q HA 0.022 4.380 4.340 0.029 0.000 0.202 288 Q C 1.997 177.998 176.000 0.002 0.000 0.977 288 Q CA 1.377 57.218 55.803 0.063 0.000 0.850 288 Q CB -0.140 28.653 28.738 0.092 0.000 0.901 288 Q HN 0.390 nan 8.270 nan 0.000 0.429 289 A N 1.042 123.840 122.820 -0.036 0.000 2.019 289 A HA -0.186 4.151 4.320 0.029 0.000 0.219 289 A C 1.818 179.369 177.584 -0.055 0.000 1.164 289 A CA 1.150 53.097 52.037 -0.149 0.000 0.644 289 A CB -0.159 18.785 19.000 -0.095 0.000 0.805 289 A HN 0.188 nan 8.150 nan 0.000 0.449 290 E N -0.494 119.718 120.200 0.020 0.000 2.216 290 E HA -0.088 4.280 4.350 0.029 0.000 0.192 290 E C 1.950 178.564 176.600 0.023 0.000 0.988 290 E CA 1.633 58.051 56.400 0.029 0.000 0.834 290 E CB -0.380 29.349 29.700 0.048 0.000 0.772 290 E HN 0.800 nan 8.360 nan 0.000 0.479 291 T N -2.386 112.190 114.554 0.036 0.000 3.069 291 T HA 0.118 4.485 4.350 0.029 0.000 0.252 291 T C 0.596 175.318 174.700 0.037 0.000 1.053 291 T CA -0.522 61.591 62.100 0.023 0.000 0.964 291 T CB -0.525 68.355 68.868 0.021 0.000 1.005 291 T HN -0.031 nan 8.240 nan 0.000 0.532 292 F N 4.626 124.506 119.950 -0.116 0.000 2.602 292 F HA 0.196 4.741 4.527 0.030 0.000 0.385 292 F C -0.853 174.850 175.800 -0.163 0.000 1.063 292 F CA -2.158 55.761 58.000 -0.135 0.000 1.233 292 F CB 1.053 39.922 39.000 -0.219 0.000 1.067 292 F HN -0.022 nan 8.300 nan 0.000 0.564 293 P HA -0.160 nan 4.420 nan 0.000 0.223 293 P C -0.410 176.282 177.300 -1.013 0.000 1.144 293 P CA 1.453 64.038 63.100 -0.858 0.000 0.783 293 P CB -0.063 31.025 31.700 -1.021 0.000 0.771 294 F N -1.256 118.342 119.950 -0.586 0.000 2.740 294 F HA 0.392 4.934 4.527 0.026 0.000 0.357 294 F C 0.786 176.592 175.800 0.009 0.000 1.141 294 F CA -1.598 56.257 58.000 -0.241 0.000 1.044 294 F CB -0.291 38.588 39.000 -0.202 0.000 1.430 294 F HN -0.376 nan 8.300 nan 0.000 0.518 295 N N 3.210 122.082 118.700 0.286 0.000 2.420 295 N HA 0.193 4.951 4.740 0.029 0.000 0.262 295 N C -1.800 173.808 175.510 0.163 0.000 1.144 295 N CA -2.202 50.942 53.050 0.157 0.000 0.952 295 N CB 0.834 39.399 38.487 0.130 0.000 1.081 295 N HN 0.150 nan 8.380 nan 0.000 0.480 296 P HA -0.077 nan 4.420 nan 0.000 0.228 296 P C 0.024 177.101 177.300 -0.372 0.000 1.151 296 P CA 1.008 63.878 63.100 -0.383 0.000 0.770 296 P CB -0.043 31.074 31.700 -0.971 0.000 0.786 297 F N -0.508 119.452 119.950 0.017 0.000 2.641 297 F HA 0.255 4.801 4.527 0.030 0.000 0.302 297 F C 0.765 176.561 175.800 -0.006 0.000 1.098 297 F CA -1.229 56.739 58.000 -0.055 0.000 1.318 297 F CB -0.592 38.335 39.000 -0.120 0.000 1.035 297 F HN -0.158 nan 8.300 nan 0.000 0.551 298 D N 1.245 121.726 120.400 0.135 0.000 2.316 298 D HA 0.063 4.720 4.640 0.029 0.000 0.245 298 D C 1.072 177.403 176.300 0.051 0.000 1.171 298 D CA -0.081 53.982 54.000 0.105 0.000 0.856 298 D CB 1.137 41.999 40.800 0.104 0.000 1.090 298 D HN 0.093 nan 8.370 nan 0.000 0.476 299 L N 3.945 125.194 121.223 0.042 0.000 2.456 299 L HA -0.038 4.319 4.340 0.029 0.000 0.224 299 L C 1.967 178.801 176.870 -0.061 0.000 1.148 299 L CA 1.543 56.368 54.840 -0.024 0.000 0.825 299 L CB -0.632 41.433 42.059 0.009 0.000 0.937 299 L HN 0.631 nan 8.230 nan 0.000 0.450 300 T N -4.159 110.379 114.554 -0.028 0.000 3.144 300 T HA 0.137 4.504 4.350 0.029 0.000 0.249 300 T C 0.646 175.348 174.700 0.003 0.000 1.089 300 T CA -0.276 61.796 62.100 -0.048 0.000 0.989 300 T CB -0.060 68.794 68.868 -0.024 0.000 0.992 300 T HN -0.036 nan 8.240 nan 0.000 0.540 301 K N 1.836 122.220 120.400 -0.027 0.000 2.328 301 K HA 0.660 4.997 4.320 0.029 0.000 0.246 301 K C -0.300 176.306 176.600 0.010 0.000 0.955 301 K CA -0.785 55.509 56.287 0.011 0.000 0.817 301 K CB 2.561 35.089 32.500 0.046 0.000 1.208 301 K HN 0.183 nan 8.250 nan 0.000 0.432 302 V N -2.050 117.928 119.914 0.107 0.000 2.994 302 V HA 0.610 4.748 4.120 0.029 0.000 0.318 302 V C -1.043 175.281 176.094 0.383 0.000 1.085 302 V CA -1.004 61.342 62.300 0.076 0.000 0.998 302 V CB 1.644 33.498 31.823 0.052 0.000 1.063 302 V HN 0.552 nan 8.190 nan 0.000 0.447 303 W N 1.484 122.827 121.300 0.071 0.000 2.308 303 W HA 0.574 5.250 4.660 0.027 0.000 0.311 303 W C -2.499 174.195 176.519 0.291 0.000 1.088 303 W CA -2.810 54.585 57.345 0.084 0.000 1.309 303 W CB 0.102 29.396 29.460 -0.277 0.000 1.229 303 W HN 0.432 nan 8.180 nan 0.000 0.427 304 P HA -0.139 nan 4.420 nan 0.000 0.260 304 P C 1.152 178.731 177.300 0.466 0.000 1.172 304 P CA 0.755 64.151 63.100 0.493 0.000 0.760 304 P CB 0.405 32.330 31.700 0.374 0.000 0.773 305 H N 4.229 123.421 119.070 0.204 0.000 2.489 305 H HA -0.129 4.444 4.556 0.028 0.000 0.293 305 H C 0.863 176.241 175.328 0.084 0.000 1.066 305 H CA 1.428 57.552 56.048 0.127 0.000 1.305 305 H CB -0.537 29.252 29.762 0.045 0.000 1.386 305 H HN 0.295 nan 8.280 nan 0.000 0.551 306 K N 0.868 121.161 120.400 -0.180 0.000 2.097 306 K HA -0.065 4.272 4.320 0.029 0.000 0.205 306 K C 1.641 178.183 176.600 -0.096 0.000 1.050 306 K CA 1.365 57.553 56.287 -0.165 0.000 0.938 306 K CB 0.191 32.579 32.500 -0.187 0.000 0.718 306 K HN 0.349 nan 8.250 nan 0.000 0.442 307 D N -0.993 119.363 120.400 -0.072 0.000 2.271 307 D HA -0.022 4.636 4.640 0.029 0.000 0.206 307 D C -0.198 175.732 176.300 -0.616 0.000 0.967 307 D CA 0.831 54.655 54.000 -0.293 0.000 0.867 307 D CB 0.293 40.955 40.800 -0.230 0.000 0.960 307 D HN 0.210 nan 8.370 nan 0.000 0.509 308 Y N 0.390 120.736 120.300 0.077 0.000 2.705 308 Y HA 0.331 4.898 4.550 0.028 0.000 0.355 308 Y C -2.415 173.540 175.900 0.092 0.000 1.039 308 Y CA -2.395 55.755 58.100 0.083 0.000 1.233 308 Y CB 1.461 40.010 38.460 0.148 0.000 1.103 308 Y HN -0.234 nan 8.280 nan 0.000 0.624 309 P HA 0.005 nan 4.420 nan 0.000 0.267 309 P C -0.181 177.151 177.300 0.053 0.000 1.200 309 P CA 0.058 63.200 63.100 0.070 0.000 0.772 309 P CB 0.875 32.598 31.700 0.038 0.000 0.855 310 L N 3.784 124.991 121.223 -0.027 0.000 2.410 310 L HA 0.202 4.559 4.340 0.029 0.000 0.273 310 L C 0.461 177.381 176.870 0.083 0.000 1.144 310 L CA 0.144 54.931 54.840 -0.088 0.000 0.863 310 L CB -0.154 41.655 42.059 -0.416 0.000 1.140 310 L HN 0.262 nan 8.230 nan 0.000 0.463 311 I N 6.141 126.801 120.570 0.151 0.000 2.330 311 I HA 0.281 4.469 4.170 0.029 0.000 0.289 311 I C -1.959 174.272 176.117 0.189 0.000 1.001 311 I CA -2.081 59.311 61.300 0.153 0.000 1.193 311 I CB 1.708 39.771 38.000 0.105 0.000 1.345 311 I HN 0.362 nan 8.210 nan 0.000 0.461 312 P HA 0.051 nan 4.420 nan 0.000 0.268 312 P C 0.138 177.318 177.300 -0.200 0.000 1.205 312 P CA 0.083 62.998 63.100 -0.308 0.000 0.771 312 P CB 2.194 33.494 31.700 -0.666 0.000 0.858 313 V N 1.659 121.586 119.914 0.022 0.000 3.103 313 V HA 0.421 4.558 4.120 0.029 0.000 0.229 313 V C 1.090 177.381 176.094 0.329 0.000 1.304 313 V CA 1.294 63.748 62.300 0.257 0.000 1.298 313 V CB 0.212 32.290 31.823 0.425 0.000 1.093 313 V HN 0.867 nan 8.190 nan 0.000 0.489 314 G N -0.355 108.641 108.800 0.326 0.000 2.510 314 G HA2 0.480 4.458 3.960 0.029 0.000 0.277 314 G HA3 0.480 4.458 3.960 0.029 0.000 0.277 314 G C -1.876 173.118 174.900 0.157 0.000 1.223 314 G CA -0.511 44.662 45.100 0.123 0.000 0.887 314 G HN 0.017 nan 8.290 nan 0.000 0.485 315 K N -0.314 120.084 120.400 -0.005 0.000 2.502 315 K HA 0.578 4.915 4.320 0.029 0.000 0.257 315 K C -1.396 175.287 176.600 0.138 0.000 0.938 315 K CA -0.680 55.684 56.287 0.129 0.000 0.819 315 K CB 2.763 35.302 32.500 0.064 0.000 1.333 315 K HN 0.309 nan 8.250 nan 0.000 0.434 316 L N 2.411 123.790 121.223 0.260 0.000 2.313 316 L HA 0.529 4.886 4.340 0.029 0.000 0.283 316 L C -0.744 176.213 176.870 0.145 0.000 1.013 316 L CA -1.093 53.861 54.840 0.190 0.000 0.816 316 L CB 1.723 43.924 42.059 0.237 0.000 1.236 316 L HN 0.210 nan 8.230 nan 0.000 0.419 317 V N 4.980 124.795 119.914 -0.165 0.000 2.588 317 V HA 0.439 4.576 4.120 0.029 0.000 0.304 317 V C -0.216 175.801 176.094 -0.128 0.000 1.042 317 V CA -0.467 61.713 62.300 -0.199 0.000 0.877 317 V CB 2.321 33.775 31.823 -0.616 0.000 0.996 317 V HN 0.521 nan 8.190 nan 0.000 0.425 318 L N 5.284 126.557 121.223 0.083 0.000 2.294 318 L HA 0.518 4.876 4.340 0.029 0.000 0.283 318 L C 0.223 177.097 176.870 0.007 0.000 1.015 318 L CA -0.350 54.542 54.840 0.087 0.000 0.831 318 L CB 1.344 43.541 42.059 0.230 0.000 1.217 318 L HN 0.874 nan 8.230 nan 0.000 0.420 319 N N 2.418 121.022 118.700 -0.160 0.000 2.194 319 N HA 0.116 4.874 4.740 0.029 0.000 0.231 319 N C -0.082 175.256 175.510 -0.288 0.000 1.247 319 N CA -0.486 52.207 53.050 -0.596 0.000 0.884 319 N CB 0.659 38.533 38.487 -1.020 0.000 1.146 319 N HN 0.481 nan 8.380 nan 0.000 0.516 320 R N 0.280 120.765 120.500 -0.025 0.000 2.533 320 R HA 0.353 4.710 4.340 0.029 0.000 0.288 320 R C -1.395 175.004 176.300 0.165 0.000 1.039 320 R CA -0.525 55.610 56.100 0.058 0.000 0.909 320 R CB 0.930 31.276 30.300 0.077 0.000 1.195 320 R HN -0.025 nan 8.270 nan 0.000 0.438 321 N N 3.381 122.127 118.700 0.076 0.000 2.483 321 N HA 0.338 5.095 4.740 0.029 0.000 0.269 321 N C -2.438 173.238 175.510 0.277 0.000 1.209 321 N CA -1.498 51.614 53.050 0.104 0.000 0.969 321 N CB 1.019 39.344 38.487 -0.270 0.000 1.173 321 N HN 0.397 nan 8.380 nan 0.000 0.475 322 P HA 0.096 nan 4.420 nan 0.000 0.271 322 P C 0.606 178.089 177.300 0.305 0.000 1.218 322 P CA -0.298 63.044 63.100 0.403 0.000 0.780 322 P CB 0.915 32.874 31.700 0.432 0.000 0.901 323 V N 0.747 120.775 119.914 0.189 0.000 2.575 323 V HA 0.041 4.178 4.120 0.029 0.000 0.242 323 V C 0.887 177.102 176.094 0.202 0.000 1.045 323 V CA 1.235 63.647 62.300 0.187 0.000 1.065 323 V CB -0.484 31.403 31.823 0.108 0.000 0.717 323 V HN 0.641 nan 8.190 nan 0.000 0.467 324 N N -1.129 117.680 118.700 0.182 0.000 2.491 324 N HA 0.133 4.890 4.740 0.029 0.000 0.274 324 N C 0.236 175.901 175.510 0.259 0.000 1.023 324 N CA -0.384 52.788 53.050 0.204 0.000 0.902 324 N CB 1.929 40.513 38.487 0.161 0.000 1.267 324 N HN 0.246 nan 8.380 nan 0.000 0.503 325 Y N 4.492 124.899 120.300 0.179 0.000 2.128 325 Y HA -0.237 4.331 4.550 0.029 0.000 0.284 325 Y C 1.775 177.781 175.900 0.176 0.000 1.154 325 Y CA 1.790 59.999 58.100 0.182 0.000 1.149 325 Y CB -0.137 38.419 38.460 0.161 0.000 0.976 325 Y HN 0.662 nan 8.280 nan 0.000 0.505 326 F N 0.372 120.501 119.950 0.299 0.000 2.095 326 F HA -0.245 4.299 4.527 0.029 0.000 0.298 326 F C 2.335 178.170 175.800 0.057 0.000 1.104 326 F CA 1.897 60.004 58.000 0.178 0.000 1.232 326 F CB -0.734 38.356 39.000 0.150 0.000 0.987 326 F HN 0.099 nan 8.300 nan 0.000 0.475 327 A N -0.265 122.661 122.820 0.177 0.000 1.898 327 A HA -0.162 4.175 4.320 0.029 0.000 0.216 327 A C 2.032 179.583 177.584 -0.055 0.000 1.181 327 A CA 1.904 53.971 52.037 0.049 0.000 0.620 327 A CB -0.672 18.403 19.000 0.124 0.000 0.819 327 A HN 0.585 nan 8.150 nan 0.000 0.442 328 E N -1.213 118.978 120.200 -0.014 0.000 2.364 328 E HA 0.092 4.459 4.350 0.029 0.000 0.196 328 E C 1.468 178.065 176.600 -0.005 0.000 0.990 328 E CA 0.708 57.139 56.400 0.050 0.000 0.886 328 E CB 0.379 30.179 29.700 0.166 0.000 0.866 328 E HN 0.426 nan 8.360 nan 0.000 0.493 329 V N 0.131 119.894 119.914 -0.251 0.000 2.950 329 V HA -0.042 4.096 4.120 0.029 0.000 0.231 329 V C 1.990 177.822 176.094 -0.437 0.000 1.205 329 V CA 0.678 62.707 62.300 -0.453 0.000 1.239 329 V CB 0.009 31.251 31.823 -0.969 0.000 1.050 329 V HN 0.005 nan 8.190 nan 0.000 0.498 330 E N 0.981 120.887 120.200 -0.490 0.000 2.153 330 E HA -0.221 4.146 4.350 0.029 0.000 0.194 330 E C 2.093 178.471 176.600 -0.370 0.000 0.988 330 E CA 1.633 57.848 56.400 -0.308 0.000 0.811 330 E CB -0.140 29.430 29.700 -0.216 0.000 0.746 330 E HN 0.630 nan 8.360 nan 0.000 0.466 331 Q N -0.405 119.117 119.800 -0.464 0.000 2.425 331 Q HA 0.151 4.508 4.340 0.029 0.000 0.204 331 Q C 0.433 176.271 176.000 -0.270 0.000 0.933 331 Q CA -0.253 55.326 55.803 -0.374 0.000 0.939 331 Q CB 0.316 28.826 28.738 -0.380 0.000 1.044 331 Q HN 0.356 nan 8.270 nan 0.000 0.513 332 I N 1.167 121.574 120.570 -0.271 0.000 2.692 332 I HA 0.048 4.236 4.170 0.029 0.000 0.284 332 I C -0.666 175.182 176.117 -0.449 0.000 1.159 332 I CA -0.103 60.984 61.300 -0.354 0.000 1.423 332 I CB 0.576 38.340 38.000 -0.392 0.000 1.380 332 I HN -0.040 nan 8.210 nan 0.000 0.580 333 A N 7.705 130.159 122.820 -0.610 0.000 2.353 333 A HA 0.671 5.008 4.320 0.029 0.000 0.299 333 A C -1.337 175.891 177.584 -0.594 0.000 1.089 333 A CA -0.411 51.183 52.037 -0.739 0.000 0.736 333 A CB 0.574 18.945 19.000 -1.048 0.000 1.195 333 A HN 0.581 nan 8.150 nan 0.000 0.447 334 F N 1.665 121.587 119.950 -0.046 0.000 2.444 334 F HA 0.449 4.994 4.527 0.030 0.000 0.342 334 F C -0.282 175.612 175.800 0.156 0.000 1.121 334 F CA -0.429 57.569 58.000 -0.003 0.000 0.997 334 F CB 2.160 41.103 39.000 -0.095 0.000 1.130 334 F HN 0.426 nan 8.300 nan 0.000 0.454 335 D N 5.106 125.632 120.400 0.209 0.000 2.425 335 D HA 0.236 4.894 4.640 0.029 0.000 0.240 335 D C -2.036 174.227 176.300 -0.062 0.000 1.080 335 D CA -1.592 52.471 54.000 0.104 0.000 0.836 335 D CB 2.082 43.005 40.800 0.205 0.000 1.125 335 D HN 0.171 nan 8.370 nan 0.000 0.525 336 P HA -0.151 nan 4.420 nan 0.000 0.221 336 P C 1.358 178.669 177.300 0.019 0.000 1.145 336 P CA 1.044 64.055 63.100 -0.147 0.000 0.795 336 P CB 0.280 31.819 31.700 -0.270 0.000 0.775 337 S N -2.500 113.211 115.700 0.017 0.000 2.515 337 S HA -0.023 4.464 4.470 0.029 0.000 0.231 337 S C 1.012 175.661 174.600 0.082 0.000 0.987 337 S CA 0.338 58.578 58.200 0.067 0.000 0.936 337 S CB -1.000 62.243 63.200 0.072 0.000 0.766 337 S HN 0.049 nan 8.310 nan 0.000 0.528 338 N N 2.365 121.116 118.700 0.084 0.000 2.605 338 N HA 0.371 5.128 4.740 0.029 0.000 0.258 338 N C -1.015 174.582 175.510 0.145 0.000 1.156 338 N CA 0.501 53.604 53.050 0.088 0.000 1.008 338 N CB 0.063 38.591 38.487 0.068 0.000 1.354 338 N HN 0.538 nan 8.380 nan 0.000 0.509 339 M N 2.608 122.261 119.600 0.088 0.000 2.259 339 M HA 0.392 4.889 4.480 0.029 0.000 0.304 339 M C -2.308 173.943 176.300 -0.082 0.000 1.019 339 M CA -1.648 53.658 55.300 0.009 0.000 0.922 339 M CB 2.951 35.564 32.600 0.021 0.000 1.600 339 M HN 0.107 nan 8.290 nan 0.000 0.433 340 P HA 0.435 nan 4.420 nan 0.000 0.278 340 P C -2.849 174.346 177.300 -0.176 0.000 1.266 340 P CA -1.576 61.420 63.100 -0.174 0.000 0.807 340 P CB -0.390 31.171 31.700 -0.231 0.000 1.094 341 P HA 0.086 nan 4.420 nan 0.000 0.262 341 P C 0.944 178.180 177.300 -0.107 0.000 1.182 341 P CA 1.512 64.565 63.100 -0.077 0.000 0.761 341 P CB -0.235 31.435 31.700 -0.051 0.000 0.795 342 G N 2.439 111.199 108.800 -0.066 0.000 2.238 342 G HA2 -0.173 3.805 3.960 0.029 0.000 0.217 342 G HA3 -0.173 3.805 3.960 0.029 0.000 0.217 342 G C -0.053 174.816 174.900 -0.052 0.000 0.996 342 G CA -0.380 44.690 45.100 -0.050 0.000 0.632 342 G HN 0.485 nan 8.290 nan 0.000 0.503 343 I N 1.238 121.735 120.570 -0.121 0.000 2.499 343 I HA 0.603 4.790 4.170 0.029 0.000 0.288 343 I C -0.384 175.735 176.117 0.004 0.000 1.048 343 I CA -0.667 60.573 61.300 -0.100 0.000 1.062 343 I CB 2.014 39.750 38.000 -0.440 0.000 1.238 343 I HN 0.121 nan 8.210 nan 0.000 0.426 344 E N 3.323 123.610 120.200 0.145 0.000 2.445 344 E HA 0.748 5.115 4.350 0.029 0.000 0.273 344 E C -0.889 175.896 176.600 0.309 0.000 0.961 344 E CA -1.079 55.435 56.400 0.189 0.000 0.807 344 E CB 2.280 32.078 29.700 0.164 0.000 1.362 344 E HN 0.620 nan 8.360 nan 0.000 0.453 345 A N 0.816 123.773 122.820 0.229 0.000 2.313 345 A HA 0.518 4.855 4.320 0.029 0.000 0.261 345 A C 0.084 177.729 177.584 0.100 0.000 1.090 345 A CA -0.126 52.003 52.037 0.154 0.000 0.807 345 A CB 0.488 19.515 19.000 0.045 0.000 1.055 345 A HN 0.520 nan 8.150 nan 0.000 0.492 346 S N -0.368 115.297 115.700 -0.058 0.000 2.739 346 S HA 0.653 5.140 4.470 0.029 0.000 0.306 346 S C -2.518 171.876 174.600 -0.343 0.000 1.115 346 S CA -1.246 56.863 58.200 -0.151 0.000 0.985 346 S CB 1.298 64.391 63.200 -0.178 0.000 1.133 346 S HN 0.316 nan 8.310 nan 0.000 0.541 347 P HA 0.113 nan 4.420 nan 0.000 0.242 347 P C -0.349 176.731 177.300 -0.367 0.000 1.197 347 P CA 0.263 63.048 63.100 -0.526 0.000 0.765 347 P CB -0.285 31.021 31.700 -0.657 0.000 0.936 348 D N 0.866 121.086 120.400 -0.301 0.000 2.554 348 D HA -0.104 4.553 4.640 0.029 0.000 0.251 348 D C 1.061 177.293 176.300 -0.114 0.000 1.213 348 D CA 0.551 54.495 54.000 -0.093 0.000 0.900 348 D CB 0.626 41.383 40.800 -0.072 0.000 1.135 348 D HN 0.086 nan 8.370 nan 0.000 0.522 349 K N 3.617 123.993 120.400 -0.040 0.000 2.113 349 K HA -0.188 4.149 4.320 0.029 0.000 0.208 349 K C 2.011 178.596 176.600 -0.025 0.000 1.047 349 K CA 1.050 57.321 56.287 -0.027 0.000 0.928 349 K CB -0.031 32.485 32.500 0.027 0.000 0.716 349 K HN 0.529 nan 8.250 nan 0.000 0.446 350 M N 0.430 120.036 119.600 0.010 0.000 2.086 350 M HA -0.134 4.363 4.480 0.029 0.000 0.261 350 M C 2.370 178.606 176.300 -0.106 0.000 1.067 350 M CA 1.196 56.516 55.300 0.033 0.000 1.116 350 M CB -0.883 31.817 32.600 0.166 0.000 1.348 350 M HN 0.164 nan 8.290 nan 0.000 0.407 351 L N 1.043 122.034 121.223 -0.386 0.000 2.046 351 L HA -0.189 4.168 4.340 0.029 0.000 0.208 351 L C 2.473 179.159 176.870 -0.307 0.000 1.077 351 L CA 1.850 56.254 54.840 -0.727 0.000 0.747 351 L CB -0.870 40.569 42.059 -1.035 0.000 0.896 351 L HN 0.303 nan 8.230 nan 0.000 0.432 352 Q N -0.194 119.481 119.800 -0.207 0.000 2.096 352 Q HA -0.165 4.192 4.340 0.029 0.000 0.204 352 Q C 2.122 178.102 176.000 -0.033 0.000 0.982 352 Q CA 1.748 57.486 55.803 -0.108 0.000 0.850 352 Q CB -0.866 27.810 28.738 -0.103 0.000 0.901 352 Q HN 0.693 nan 8.270 nan 0.000 0.422 353 G N 0.846 109.633 108.800 -0.023 0.000 2.408 353 G HA2 -0.244 3.734 3.960 0.029 0.000 0.217 353 G HA3 -0.244 3.734 3.960 0.029 0.000 0.217 353 G C 1.520 176.473 174.900 0.088 0.000 1.150 353 G CA 0.370 45.498 45.100 0.046 0.000 0.776 353 G HN 0.272 nan 8.290 nan 0.000 0.542 354 R N -0.122 120.392 120.500 0.022 0.000 2.148 354 R HA 0.112 4.469 4.340 0.029 0.000 0.227 354 R C 2.488 178.855 176.300 0.111 0.000 1.103 354 R CA 0.474 56.639 56.100 0.107 0.000 0.983 354 R CB -0.391 29.924 30.300 0.025 0.000 0.874 354 R HN 0.336 nan 8.270 nan 0.000 0.451 355 L N -0.302 120.952 121.223 0.051 0.000 2.127 355 L HA -0.206 4.152 4.340 0.029 0.000 0.211 355 L C 2.214 179.167 176.870 0.138 0.000 1.089 355 L CA 1.254 56.135 54.840 0.069 0.000 0.757 355 L CB -0.383 41.709 42.059 0.055 0.000 0.899 355 L HN 0.180 nan 8.230 nan 0.000 0.434 356 F N 0.492 120.466 119.950 0.039 0.000 2.188 356 F HA 0.086 4.630 4.527 0.029 0.000 0.289 356 F C 2.475 178.301 175.800 0.044 0.000 1.082 356 F CA 0.793 58.816 58.000 0.039 0.000 1.282 356 F CB -0.454 38.554 39.000 0.014 0.000 1.060 356 F HN -0.080 nan 8.300 nan 0.000 0.493 357 A N 0.164 122.828 122.820 -0.261 0.000 1.927 357 A HA -0.258 4.080 4.320 0.029 0.000 0.220 357 A C 2.133 179.447 177.584 -0.450 0.000 1.185 357 A CA 2.204 53.984 52.037 -0.428 0.000 0.639 357 A CB -1.748 17.140 19.000 -0.187 0.000 0.820 357 A HN 0.632 nan 8.150 nan 0.000 0.451 358 Y N -0.240 119.839 120.300 -0.369 0.000 2.133 358 Y HA -0.098 4.469 4.550 0.029 0.000 0.287 358 Y C -0.047 175.531 175.900 -0.538 0.000 1.134 358 Y CA 1.702 59.524 58.100 -0.464 0.000 1.133 358 Y CB -1.404 36.915 38.460 -0.235 0.000 0.987 358 Y HN 0.288 nan 8.280 nan 0.000 0.502 359 P HA -0.144 nan 4.420 nan 0.000 0.217 359 P C 0.809 178.026 177.300 -0.139 0.000 1.150 359 P CA 2.041 65.168 63.100 0.046 0.000 0.832 359 P CB 0.013 31.792 31.700 0.132 0.000 0.787 360 D N -1.516 118.676 120.400 -0.346 0.000 2.084 360 D HA -0.160 4.497 4.640 0.029 0.000 0.194 360 D C 2.037 178.169 176.300 -0.278 0.000 0.990 360 D CA 1.627 55.393 54.000 -0.389 0.000 0.826 360 D CB -0.844 39.426 40.800 -0.884 0.000 0.971 360 D HN -0.048 nan 8.370 nan 0.000 0.453 361 T N -1.860 112.467 114.554 -0.379 0.000 2.867 361 T HA -0.127 4.241 4.350 0.029 0.000 0.268 361 T C 1.536 176.102 174.700 -0.223 0.000 1.057 361 T CA 1.429 63.363 62.100 -0.277 0.000 1.136 361 T CB -0.403 68.249 68.868 -0.360 0.000 0.874 361 T HN 0.341 nan 8.240 nan 0.000 0.466 362 H N -0.071 118.802 119.070 -0.329 0.000 2.389 362 H HA 0.113 4.687 4.556 0.029 0.000 0.299 362 H C 2.619 177.655 175.328 -0.488 0.000 1.081 362 H CA 0.903 56.591 56.048 -0.600 0.000 1.345 362 H CB 0.147 29.147 29.762 -1.270 0.000 1.393 362 H HN 0.231 nan 8.280 nan 0.000 0.520 363 R N -0.501 119.914 120.500 -0.142 0.000 2.152 363 R HA -0.141 4.216 4.340 0.029 0.000 0.232 363 R C 1.942 178.270 176.300 0.045 0.000 1.117 363 R CA 1.427 57.554 56.100 0.045 0.000 0.981 363 R CB -0.087 30.273 30.300 0.100 0.000 0.870 363 R HN 0.482 nan 8.270 nan 0.000 0.451 364 H N 0.337 119.369 119.070 -0.064 0.000 2.320 364 H HA 0.075 4.648 4.556 0.029 0.000 0.309 364 H C 2.152 177.458 175.328 -0.037 0.000 1.057 364 H CA 1.299 57.321 56.048 -0.043 0.000 1.374 364 H CB 0.102 29.832 29.762 -0.054 0.000 1.421 364 H HN -0.080 nan 8.280 nan 0.000 0.532 365 R N -0.235 120.121 120.500 -0.240 0.000 2.081 365 R HA -0.061 4.297 4.340 0.029 0.000 0.235 365 R C 1.677 177.871 176.300 -0.177 0.000 1.131 365 R CA 2.016 57.965 56.100 -0.251 0.000 0.960 365 R CB -0.047 30.214 30.300 -0.064 0.000 0.856 365 R HN 0.434 nan 8.270 nan 0.000 0.436 366 L N -1.916 119.233 121.223 -0.124 0.000 2.347 366 L HA 0.388 4.746 4.340 0.029 0.000 0.196 366 L C 0.867 177.725 176.870 -0.021 0.000 1.072 366 L CA 0.319 55.119 54.840 -0.067 0.000 0.817 366 L CB 0.467 42.493 42.059 -0.055 0.000 1.029 366 L HN 0.440 nan 8.230 nan 0.000 0.478 367 G N -1.728 107.082 108.800 0.017 0.000 2.345 367 G HA2 0.051 4.028 3.960 0.029 0.000 0.310 367 G HA3 0.051 4.028 3.960 0.029 0.000 0.310 367 G C -2.705 172.268 174.900 0.121 0.000 1.476 367 G CA -0.743 44.381 45.100 0.040 0.000 0.978 367 G HN -0.266 nan 8.290 nan 0.000 0.656 368 P HA -0.086 nan 4.420 nan 0.000 0.217 368 P C 0.989 178.295 177.300 0.009 0.000 1.151 368 P CA 1.193 64.335 63.100 0.070 0.000 0.849 368 P CB 0.173 31.883 31.700 0.016 0.000 0.787 369 N N -1.129 117.496 118.700 -0.125 0.000 2.451 369 N HA 0.041 4.798 4.740 0.029 0.000 0.264 369 N C 0.879 176.227 175.510 -0.270 0.000 1.167 369 N CA -0.169 52.635 53.050 -0.411 0.000 0.898 369 N CB -0.395 37.550 38.487 -0.905 0.000 1.176 369 N HN 0.366 nan 8.380 nan 0.000 0.507 370 Y N -0.934 119.296 120.300 -0.117 0.000 2.384 370 Y HA -0.013 4.554 4.550 0.029 0.000 0.289 370 Y C 1.579 177.455 175.900 -0.040 0.000 1.152 370 Y CA 0.756 58.809 58.100 -0.078 0.000 1.258 370 Y CB -0.441 37.973 38.460 -0.077 0.000 0.979 370 Y HN 0.019 nan 8.280 nan 0.000 0.549 371 L N -0.112 120.751 121.223 -0.600 0.000 2.465 371 L HA -0.120 4.238 4.340 0.029 0.000 0.224 371 L C 1.813 178.675 176.870 -0.013 0.000 1.145 371 L CA 0.766 55.391 54.840 -0.359 0.000 0.834 371 L CB -0.584 41.230 42.059 -0.409 0.000 0.944 371 L HN 0.320 nan 8.230 nan 0.000 0.451 372 H N -0.288 118.699 119.070 -0.140 0.000 2.462 372 H HA 0.115 4.689 4.556 0.029 0.000 0.292 372 H C 0.837 176.138 175.328 -0.046 0.000 1.049 372 H CA 0.051 56.056 56.048 -0.072 0.000 1.334 372 H CB -0.192 29.541 29.762 -0.048 0.000 1.404 372 H HN 0.133 nan 8.280 nan 0.000 0.544 373 I N 2.542 123.167 120.570 0.092 0.000 2.668 373 I HA -0.075 4.113 4.170 0.029 0.000 0.285 373 I C -1.169 174.957 176.117 0.014 0.000 1.168 373 I CA -1.131 60.194 61.300 0.042 0.000 1.424 373 I CB 0.888 38.899 38.000 0.018 0.000 1.377 373 I HN 0.046 nan 8.210 nan 0.000 0.560 374 P HA -0.275 nan 4.420 nan 0.000 0.222 374 P C 1.700 178.978 177.300 -0.037 0.000 1.159 374 P CA 1.248 64.318 63.100 -0.051 0.000 0.920 374 P CB 0.154 31.803 31.700 -0.085 0.000 0.793 375 V N -0.751 119.150 119.914 -0.022 0.000 2.720 375 V HA -0.164 3.974 4.120 0.029 0.000 0.256 375 V C 1.439 177.612 176.094 0.133 0.000 1.082 375 V CA 1.943 64.274 62.300 0.052 0.000 1.101 375 V CB -0.979 30.869 31.823 0.043 0.000 0.693 375 V HN 0.125 nan 8.190 nan 0.000 0.479 376 N N -1.144 117.585 118.700 0.048 0.000 2.299 376 N HA 0.081 4.839 4.740 0.029 0.000 0.187 376 N C 0.474 176.029 175.510 0.075 0.000 1.099 376 N CA 0.313 53.370 53.050 0.012 0.000 0.867 376 N CB -0.282 38.184 38.487 -0.035 0.000 0.974 376 N HN 0.396 nan 8.380 nan 0.000 0.477 377 C N 3.487 122.865 119.300 0.130 0.000 2.648 377 C HA 0.131 4.609 4.460 0.029 0.000 0.419 377 C C -1.644 173.507 174.990 0.267 0.000 1.352 377 C CA -0.896 58.202 59.018 0.132 0.000 1.816 377 C CB 0.668 28.459 27.740 0.085 0.000 2.598 377 C HN 0.273 nan 8.230 nan 0.000 0.598 378 P HA 0.093 nan 4.420 nan 0.000 0.231 378 P C 0.065 177.422 177.300 0.094 0.000 1.811 378 P CA 0.027 63.211 63.100 0.139 0.000 1.051 378 P CB -0.410 31.311 31.700 0.034 0.000 1.951 379 Y N 1.077 121.403 120.300 0.043 0.000 2.569 379 Y HA -0.003 4.564 4.550 0.029 0.000 0.293 379 Y C 1.438 177.315 175.900 -0.038 0.000 1.144 379 Y CA 0.524 58.595 58.100 -0.048 0.000 1.321 379 Y CB -0.705 37.674 38.460 -0.136 0.000 0.982 379 Y HN -0.013 nan 8.280 nan 0.000 0.558 380 R N 0.847 121.146 120.500 -0.335 0.000 2.388 380 R HA 0.558 4.916 4.340 0.029 0.000 0.247 380 R C -0.208 176.028 176.300 -0.107 0.000 0.931 380 R CA 0.382 56.339 56.100 -0.238 0.000 1.082 380 R CB 0.445 30.547 30.300 -0.331 0.000 1.135 380 R HN 0.335 nan 8.270 nan 0.000 0.525 381 A N 1.137 123.915 122.820 -0.070 0.000 2.498 381 A HA 0.524 4.861 4.320 0.029 0.000 0.298 381 A C -1.095 176.466 177.584 -0.039 0.000 1.075 381 A CA -0.852 51.156 52.037 -0.049 0.000 0.714 381 A CB 1.312 20.285 19.000 -0.046 0.000 1.299 381 A HN 0.233 nan 8.150 nan 0.000 0.407 382 R N 1.682 122.156 120.500 -0.043 0.000 2.196 382 R HA 0.509 4.866 4.340 0.029 0.000 0.340 382 R C -1.322 174.942 176.300 -0.061 0.000 1.043 382 R CA -0.193 55.878 56.100 -0.049 0.000 0.883 382 R CB 0.483 30.754 30.300 -0.049 0.000 1.078 382 R HN 0.434 nan 8.270 nan 0.000 0.462 383 V N 4.301 124.174 119.914 -0.067 0.000 2.427 383 V HA 0.493 4.630 4.120 0.029 0.000 0.268 383 V C 0.076 176.108 176.094 -0.104 0.000 1.046 383 V CA -0.052 62.200 62.300 -0.080 0.000 0.970 383 V CB 0.797 32.572 31.823 -0.079 0.000 1.001 383 V HN 0.913 nan 8.190 nan 0.000 0.476 384 A N 5.340 128.085 122.820 -0.124 0.000 2.414 384 A HA 0.861 5.198 4.320 0.029 0.000 0.286 384 A C -0.429 177.010 177.584 -0.242 0.000 1.073 384 A CA -0.632 51.299 52.037 -0.177 0.000 0.727 384 A CB 1.292 20.197 19.000 -0.158 0.000 1.215 384 A HN 0.962 nan 8.150 nan 0.000 0.430 385 N N -0.102 118.396 118.700 -0.337 0.000 3.575 385 N HA 0.329 5.086 4.740 0.029 0.000 0.343 385 N C -0.826 174.280 175.510 -0.675 0.000 1.574 385 N CA -0.562 52.232 53.050 -0.426 0.000 0.832 385 N CB 0.229 38.625 38.487 -0.153 0.000 2.151 385 N HN 0.226 nan 8.380 nan 0.000 0.552 386 Y N -0.516 119.750 120.300 -0.056 0.000 2.681 386 Y HA 0.419 4.986 4.550 0.029 0.000 0.267 386 Y C -0.112 175.799 175.900 0.019 0.000 1.166 386 Y CA -0.459 57.635 58.100 -0.010 0.000 1.209 386 Y CB 0.362 38.829 38.460 0.012 0.000 1.161 386 Y HN 0.197 nan 8.280 nan 0.000 0.534 387 Q N 1.440 121.277 119.800 0.061 0.000 2.261 387 Q HA 0.529 4.887 4.340 0.029 0.000 0.252 387 Q C -0.183 175.846 176.000 0.047 0.000 0.915 387 Q CA -0.486 55.355 55.803 0.063 0.000 0.915 387 Q CB 1.393 30.157 28.738 0.043 0.000 1.204 387 Q HN 0.132 nan 8.270 nan 0.000 0.421 388 R N 1.691 122.228 120.500 0.062 0.000 2.764 388 R HA 0.342 4.700 4.340 0.029 0.000 0.270 388 R C -0.666 175.667 176.300 0.055 0.000 1.014 388 R CA -0.625 55.509 56.100 0.056 0.000 0.904 388 R CB 1.182 31.518 30.300 0.060 0.000 1.236 388 R HN 0.713 nan 8.270 nan 0.000 0.466 389 D N -0.072 120.361 120.400 0.055 0.000 3.369 389 D HA -0.197 4.460 4.640 0.029 0.000 0.217 389 D C 0.449 176.766 176.300 0.029 0.000 1.532 389 D CA 2.063 56.090 54.000 0.045 0.000 1.126 389 D CB -1.099 39.724 40.800 0.038 0.000 0.683 389 D HN 0.920 nan 8.370 nan 0.000 0.827 390 G N -1.330 107.481 108.800 0.018 0.000 2.712 390 G HA2 0.131 4.108 3.960 0.029 0.000 0.686 390 G HA3 0.131 4.108 3.960 0.029 0.000 0.686 390 G C -2.900 171.991 174.900 -0.014 0.000 1.321 390 G CA -0.406 44.694 45.100 -0.001 0.000 0.813 390 G HN 0.517 nan 8.290 nan 0.000 0.599 391 P HA 0.348 nan 4.420 nan 0.000 0.266 391 P C 0.778 178.055 177.300 -0.038 0.000 1.195 391 P CA 0.221 63.312 63.100 -0.016 0.000 0.768 391 P CB 0.293 31.987 31.700 -0.010 0.000 0.838 392 M N -0.672 118.919 119.600 -0.014 0.000 2.253 392 M HA -0.180 4.317 4.480 0.029 0.000 0.195 392 M C -0.215 176.082 176.300 -0.006 0.000 0.512 392 M CA 0.185 55.482 55.300 -0.005 0.000 0.442 392 M CB -2.570 30.025 32.600 -0.008 0.000 1.189 392 M HN 0.414 nan 8.290 nan 0.000 0.923 393 C N 1.867 121.186 119.300 0.031 0.000 2.459 393 C HA 0.331 4.808 4.460 0.029 0.000 0.358 393 C C 1.544 176.642 174.990 0.181 0.000 1.162 393 C CA -0.178 58.916 59.018 0.128 0.000 1.559 393 C CB -0.646 27.157 27.740 0.106 0.000 2.132 393 C HN 0.578 nan 8.230 nan 0.000 0.536 394 M N 4.392 124.191 119.600 0.332 0.000 2.626 394 M HA 0.288 4.785 4.480 0.029 0.000 0.262 394 M C 0.384 176.711 176.300 0.044 0.000 1.256 394 M CA 0.694 56.094 55.300 0.167 0.000 0.981 394 M CB -0.504 32.187 32.600 0.152 0.000 1.492 394 M HN 0.744 nan 8.290 nan 0.000 0.474 395 Q N -2.039 117.755 119.800 -0.011 0.000 2.615 395 Q HA 0.202 4.560 4.340 0.029 0.000 0.298 395 Q C -0.353 175.619 176.000 -0.046 0.000 1.023 395 Q CA -0.770 54.977 55.803 -0.094 0.000 0.768 395 Q CB 1.053 29.643 28.738 -0.247 0.000 1.500 395 Q HN -0.076 nan 8.270 nan 0.000 0.441 396 D N 0.371 120.740 120.400 -0.052 0.000 2.379 396 D HA -0.057 4.600 4.640 0.029 0.000 0.243 396 D C -0.153 176.133 176.300 -0.023 0.000 1.088 396 D CA 0.443 54.426 54.000 -0.029 0.000 0.925 396 D CB -0.311 40.472 40.800 -0.030 0.000 0.888 396 D HN 0.530 nan 8.370 nan 0.000 0.529 397 N N 0.861 119.546 118.700 -0.026 0.000 2.725 397 N HA -0.294 4.464 4.740 0.029 0.000 0.249 397 N C -0.560 174.935 175.510 -0.026 0.000 1.103 397 N CA 1.164 54.211 53.050 -0.005 0.000 0.707 397 N CB -1.271 37.230 38.487 0.024 0.000 1.043 397 N HN 0.467 nan 8.380 nan 0.000 0.553 398 Q N -3.421 116.347 119.800 -0.053 0.000 2.481 398 Q HA -0.232 4.125 4.340 0.029 0.000 0.258 398 Q C 1.129 177.101 176.000 -0.047 0.000 0.961 398 Q CA 1.243 57.007 55.803 -0.065 0.000 1.121 398 Q CB -1.788 26.896 28.738 -0.090 0.000 1.503 398 Q HN 0.971 nan 8.270 nan 0.000 0.544 399 G N -0.541 108.240 108.800 -0.032 0.000 2.634 399 G HA2 -0.371 3.607 3.960 0.029 0.000 0.309 399 G HA3 -0.371 3.607 3.960 0.029 0.000 0.309 399 G C 0.542 175.434 174.900 -0.012 0.000 1.265 399 G CA 0.401 45.489 45.100 -0.020 0.000 0.998 399 G HN 0.902 nan 8.290 nan 0.000 0.551 400 G N 0.578 109.372 108.800 -0.011 0.000 3.371 400 G HA2 0.631 4.609 3.960 0.029 0.000 0.248 400 G HA3 0.631 4.609 3.960 0.029 0.000 0.248 400 G C 0.706 175.604 174.900 -0.003 0.000 1.161 400 G CA 1.198 46.295 45.100 -0.004 0.000 0.796 400 G HN 1.766 nan 8.290 nan 0.000 0.539 401 A N 1.108 123.921 122.820 -0.012 0.000 2.511 401 A HA 0.500 4.837 4.320 0.029 0.000 0.242 401 A C -1.933 175.658 177.584 0.012 0.000 1.069 401 A CA -0.768 51.261 52.037 -0.014 0.000 0.763 401 A CB 0.047 19.011 19.000 -0.059 0.000 1.001 401 A HN 0.182 nan 8.150 nan 0.000 0.498 402 P HA -0.016 nan 4.420 nan 0.000 0.260 402 P C 0.107 177.492 177.300 0.142 0.000 1.172 402 P CA 0.463 63.597 63.100 0.057 0.000 0.760 402 P CB 0.369 32.070 31.700 0.002 0.000 0.773 403 N N 2.338 121.186 118.700 0.246 0.000 2.276 403 N HA 0.004 4.761 4.740 0.029 0.000 0.212 403 N C -0.606 175.198 175.510 0.489 0.000 1.127 403 N CA -0.323 52.941 53.050 0.357 0.000 0.834 403 N CB -0.557 38.072 38.487 0.237 0.000 1.014 403 N HN 0.452 nan 8.380 nan 0.000 0.491 404 Y N -3.097 117.363 120.300 0.267 0.000 2.512 404 Y HA 0.689 5.256 4.550 0.029 0.000 0.348 404 Y C -1.651 174.075 175.900 -0.289 0.000 0.990 404 Y CA -1.899 56.200 58.100 -0.001 0.000 1.033 404 Y CB 0.958 39.432 38.460 0.024 0.000 1.259 404 Y HN -0.098 nan 8.280 nan 0.000 0.461 405 Y N 4.760 124.686 120.300 -0.623 0.000 2.391 405 Y HA 0.672 5.240 4.550 0.029 0.000 0.341 405 Y C -2.480 173.289 175.900 -0.218 0.000 0.965 405 Y CA -2.926 54.768 58.100 -0.677 0.000 1.067 405 Y CB 1.710 39.544 38.460 -1.044 0.000 1.199 405 Y HN 0.757 nan 8.280 nan 0.000 0.450 406 P HA 0.376 nan 4.420 nan 0.000 0.276 406 P C -1.781 175.404 177.300 -0.191 0.000 1.252 406 P CA -0.447 62.286 63.100 -0.611 0.000 0.802 406 P CB 1.691 33.066 31.700 -0.541 0.000 1.035 407 N N -2.451 116.163 118.700 -0.143 0.000 2.610 407 N HA 0.309 5.066 4.740 0.029 0.000 0.264 407 N C -0.660 174.860 175.510 0.016 0.000 1.348 407 N CA -0.906 52.118 53.050 -0.044 0.000 0.819 407 N CB 0.932 39.204 38.487 -0.359 0.000 1.521 407 N HN 0.058 nan 8.380 nan 0.000 0.497 408 S N -0.209 115.505 115.700 0.024 0.000 2.574 408 S HA 0.292 4.779 4.470 0.029 0.000 0.242 408 S C -0.635 173.636 174.600 -0.550 0.000 0.982 408 S CA -0.413 57.627 58.200 -0.267 0.000 0.977 408 S CB -0.754 62.214 63.200 -0.386 0.000 0.814 408 S HN 0.525 nan 8.310 nan 0.000 0.464 409 F N 0.904 120.866 119.950 0.019 0.000 2.735 409 F HA 0.379 4.923 4.527 0.029 0.000 0.304 409 F C 1.520 177.333 175.800 0.022 0.000 1.119 409 F CA -0.395 57.621 58.000 0.026 0.000 1.280 409 F CB 0.410 39.433 39.000 0.039 0.000 0.994 409 F HN 0.271 nan 8.300 nan 0.000 0.520 410 G N 0.709 109.574 108.800 0.107 0.000 2.143 410 G HA2 -0.151 3.826 3.960 0.029 0.000 0.248 410 G HA3 -0.151 3.826 3.960 0.029 0.000 0.248 410 G C 0.468 175.422 174.900 0.090 0.000 0.991 410 G CA -0.026 45.125 45.100 0.085 0.000 0.689 410 G HN 0.673 nan 8.290 nan 0.000 0.522 411 A N 0.090 122.988 122.820 0.129 0.000 2.280 411 A HA 0.754 5.092 4.320 0.029 0.000 0.268 411 A C -1.205 176.440 177.584 0.101 0.000 1.111 411 A CA -0.712 51.385 52.037 0.100 0.000 0.814 411 A CB -0.023 19.086 19.000 0.181 0.000 1.093 411 A HN 0.223 nan 8.150 nan 0.000 0.498 412 P HA 0.061 nan 4.420 nan 0.000 0.263 412 P C -0.554 176.755 177.300 0.014 0.000 1.168 412 P CA 0.687 63.741 63.100 -0.077 0.000 0.759 412 P CB 0.316 31.852 31.700 -0.274 0.000 0.782 413 E N 2.030 122.240 120.200 0.018 0.000 2.212 413 E HA 0.133 4.500 4.350 0.029 0.000 0.268 413 E C 0.018 176.634 176.600 0.026 0.000 0.902 413 E CA -0.696 55.760 56.400 0.094 0.000 0.779 413 E CB 1.427 31.215 29.700 0.146 0.000 1.172 413 E HN 0.478 nan 8.360 nan 0.000 0.409 414 Q N 1.204 121.056 119.800 0.086 0.000 2.432 414 Q HA 0.051 4.409 4.340 0.029 0.000 0.264 414 Q C -0.280 175.758 176.000 0.063 0.000 1.035 414 Q CA 0.047 55.888 55.803 0.064 0.000 0.908 414 Q CB 0.921 29.747 28.738 0.146 0.000 1.280 414 Q HN 0.361 nan 8.270 nan 0.000 0.455 415 Q N 2.566 122.388 119.800 0.036 0.000 2.381 415 Q HA 0.222 4.579 4.340 0.029 0.000 0.263 415 Q C -2.129 173.888 176.000 0.029 0.000 1.030 415 Q CA -2.141 53.678 55.803 0.028 0.000 0.772 415 Q CB 1.426 30.170 28.738 0.010 0.000 1.232 415 Q HN 0.499 nan 8.270 nan 0.000 0.476 416 P HA -0.239 nan 4.420 nan 0.000 0.217 416 P C 1.105 178.418 177.300 0.022 0.000 1.151 416 P CA 1.780 64.897 63.100 0.029 0.000 0.849 416 P CB 0.244 31.959 31.700 0.026 0.000 0.787 417 S N -1.023 114.687 115.700 0.017 0.000 2.474 417 S HA -0.037 4.450 4.470 0.029 0.000 0.235 417 S C 1.878 176.486 174.600 0.012 0.000 0.997 417 S CA 0.931 59.139 58.200 0.013 0.000 0.949 417 S CB -1.040 62.164 63.200 0.007 0.000 0.766 417 S HN 0.143 nan 8.310 nan 0.000 0.517 418 A N 0.481 123.308 122.820 0.013 0.000 2.251 418 A HA 0.463 4.800 4.320 0.029 0.000 0.209 418 A C 0.695 178.292 177.584 0.022 0.000 1.187 418 A CA -0.354 51.689 52.037 0.010 0.000 0.823 418 A CB -0.401 18.602 19.000 0.004 0.000 0.846 418 A HN 0.474 nan 8.150 nan 0.000 0.486 419 L N 1.281 122.521 121.223 0.029 0.000 2.525 419 L HA 0.122 4.479 4.340 0.029 0.000 0.278 419 L C 0.193 177.092 176.870 0.048 0.000 1.218 419 L CA 0.282 55.144 54.840 0.037 0.000 0.878 419 L CB 0.164 42.243 42.059 0.033 0.000 1.127 419 L HN 0.380 nan 8.230 nan 0.000 0.492 420 E N 3.031 123.265 120.200 0.057 0.000 2.392 420 E HA 0.102 4.470 4.350 0.029 0.000 0.259 420 E C -0.266 176.396 176.600 0.104 0.000 1.108 420 E CA -0.161 56.291 56.400 0.085 0.000 0.916 420 E CB 0.220 29.972 29.700 0.087 0.000 0.989 420 E HN 0.495 nan 8.360 nan 0.000 0.432 421 H N 0.898 119.998 119.070 0.051 0.000 2.764 421 H HA 0.091 4.665 4.556 0.029 0.000 0.341 421 H C -0.748 174.625 175.328 0.075 0.000 1.072 421 H CA 0.128 56.207 56.048 0.052 0.000 1.444 421 H CB 0.970 30.765 29.762 0.055 0.000 1.458 421 H HN 0.314 nan 8.280 nan 0.000 0.572 422 S N 5.388 120.771 115.700 -0.528 0.000 2.442 422 S HA 0.481 4.969 4.470 0.029 0.000 0.297 422 S C -0.348 174.035 174.600 -0.362 0.000 1.131 422 S CA -0.772 57.245 58.200 -0.305 0.000 1.092 422 S CB 0.077 63.173 63.200 -0.173 0.000 0.998 422 S HN 0.571 nan 8.310 nan 0.000 0.478 423 I N 3.722 124.236 120.570 -0.094 0.000 2.545 423 I HA 0.367 4.554 4.170 0.029 0.000 0.292 423 I C -0.159 175.855 176.117 -0.172 0.000 1.040 423 I CA -0.716 60.524 61.300 -0.100 0.000 1.068 423 I CB 2.201 40.148 38.000 -0.089 0.000 1.251 423 I HN 0.584 nan 8.210 nan 0.000 0.424 424 Q N 4.817 124.492 119.800 -0.208 0.000 2.243 424 Q HA 0.430 4.788 4.340 0.029 0.000 0.252 424 Q C -1.966 173.860 176.000 -0.290 0.000 0.909 424 Q CA -0.298 55.427 55.803 -0.130 0.000 0.922 424 Q CB 1.170 29.878 28.738 -0.050 0.000 1.215 424 Q HN 0.503 nan 8.270 nan 0.000 0.427 425 Y N 0.741 121.053 120.300 0.021 0.000 2.499 425 Y HA 0.511 5.078 4.550 0.029 0.000 0.347 425 Y C -0.352 175.556 175.900 0.014 0.000 0.987 425 Y CA -0.702 57.405 58.100 0.010 0.000 1.044 425 Y CB 2.740 41.197 38.460 -0.006 0.000 1.245 425 Y HN 0.552 nan 8.280 nan 0.000 0.461 426 S N 0.592 116.392 115.700 0.167 0.000 2.569 426 S HA 0.916 5.404 4.470 0.029 0.000 0.280 426 S C -0.379 174.279 174.600 0.098 0.000 1.111 426 S CA -0.471 57.794 58.200 0.109 0.000 0.887 426 S CB 2.149 65.392 63.200 0.072 0.000 1.095 426 S HN 1.184 nan 8.310 nan 0.000 0.476 427 G N 1.055 109.916 108.800 0.101 0.000 2.347 427 G HA2 0.150 4.127 3.960 0.029 0.000 0.477 427 G HA3 0.150 4.127 3.960 0.029 0.000 0.477 427 G C -1.801 173.204 174.900 0.175 0.000 1.349 427 G CA -1.081 44.098 45.100 0.132 0.000 1.000 427 G HN 0.626 nan 8.290 nan 0.000 0.605 428 E N -1.002 119.355 120.200 0.262 0.000 2.373 428 E HA 0.361 4.728 4.350 0.029 0.000 0.267 428 E C -0.004 176.746 176.600 0.250 0.000 1.032 428 E CA -0.376 56.146 56.400 0.203 0.000 0.889 428 E CB 1.901 31.681 29.700 0.134 0.000 0.984 428 E HN 0.292 nan 8.360 nan 0.000 0.425 429 V N 4.933 124.922 119.914 0.125 0.000 2.322 429 V HA 0.205 4.342 4.120 0.029 0.000 0.258 429 V C 0.212 176.326 176.094 0.033 0.000 1.074 429 V CA 0.259 62.624 62.300 0.108 0.000 0.909 429 V CB -0.812 31.044 31.823 0.055 0.000 1.090 429 V HN 0.640 nan 8.190 nan 0.000 0.486 430 R N 3.647 124.154 120.500 0.013 0.000 2.829 430 R HA 0.637 4.994 4.340 0.029 0.000 0.267 430 R C -1.028 175.168 176.300 -0.173 0.000 1.051 430 R CA -1.259 54.739 56.100 -0.169 0.000 0.927 430 R CB 1.531 31.615 30.300 -0.360 0.000 1.292 430 R HN 0.262 nan 8.270 nan 0.000 0.445 431 R N 0.759 121.134 120.500 -0.209 0.000 2.196 431 R HA 0.299 4.657 4.340 0.029 0.000 0.340 431 R C -1.077 175.113 176.300 -0.182 0.000 1.043 431 R CA -0.213 55.834 56.100 -0.088 0.000 0.883 431 R CB 0.372 30.643 30.300 -0.048 0.000 1.078 431 R HN 0.276 nan 8.270 nan 0.000 0.462 432 F N 1.787 121.748 119.950 0.017 0.000 2.405 432 F HA 0.165 4.710 4.527 0.029 0.000 0.355 432 F C 0.941 176.759 175.800 0.029 0.000 1.121 432 F CA -0.877 57.137 58.000 0.024 0.000 1.112 432 F CB 0.854 39.871 39.000 0.028 0.000 1.126 432 F HN 0.392 nan 8.300 nan 0.000 0.481 433 N N 1.441 120.240 118.700 0.166 0.000 2.497 433 N HA 0.065 4.823 4.740 0.029 0.000 0.268 433 N C 0.534 176.119 175.510 0.124 0.000 1.171 433 N CA 0.214 53.332 53.050 0.114 0.000 0.948 433 N CB 0.819 39.348 38.487 0.070 0.000 1.069 433 N HN 0.724 nan 8.380 nan 0.000 0.460 434 T N -0.264 114.352 114.554 0.103 0.000 3.145 434 T HA 0.343 4.710 4.350 0.029 0.000 0.281 434 T C 1.316 176.056 174.700 0.066 0.000 1.003 434 T CA 0.096 62.250 62.100 0.091 0.000 0.901 434 T CB 0.067 68.994 68.868 0.097 0.000 1.112 434 T HN 0.340 nan 8.240 nan 0.000 0.535 435 A N 2.862 125.714 122.820 0.054 0.000 1.972 435 A HA -0.024 4.314 4.320 0.029 0.000 0.219 435 A C 1.828 179.425 177.584 0.021 0.000 1.169 435 A CA 1.371 53.426 52.037 0.030 0.000 0.635 435 A CB -0.807 18.205 19.000 0.019 0.000 0.810 435 A HN 0.670 nan 8.150 nan 0.000 0.446 436 N N 0.151 118.870 118.700 0.031 0.000 2.313 436 N HA 0.114 4.872 4.740 0.029 0.000 0.207 436 N C -0.788 174.744 175.510 0.037 0.000 1.141 436 N CA -0.289 52.777 53.050 0.027 0.000 0.830 436 N CB 0.190 38.693 38.487 0.027 0.000 1.008 436 N HN 0.380 nan 8.380 nan 0.000 0.481 437 D N 0.720 121.147 120.400 0.045 0.000 2.363 437 D HA -0.039 4.618 4.640 0.029 0.000 0.240 437 D C 0.093 176.423 176.300 0.050 0.000 1.236 437 D CA 0.066 54.103 54.000 0.061 0.000 0.927 437 D CB 0.437 41.279 40.800 0.069 0.000 1.150 437 D HN 0.043 nan 8.370 nan 0.000 0.458 438 D N 0.359 120.809 120.400 0.084 0.000 2.472 438 D HA -0.063 4.595 4.640 0.029 0.000 0.248 438 D C 0.031 176.315 176.300 -0.026 0.000 1.174 438 D CA 0.264 54.305 54.000 0.067 0.000 0.883 438 D CB 0.415 41.339 40.800 0.206 0.000 1.149 438 D HN 0.188 nan 8.370 nan 0.000 0.488 439 N N 2.626 121.306 118.700 -0.034 0.000 2.171 439 N HA -0.006 4.751 4.740 0.029 0.000 0.212 439 N C 1.151 176.613 175.510 -0.080 0.000 1.184 439 N CA 0.245 53.256 53.050 -0.066 0.000 0.888 439 N CB 1.126 39.580 38.487 -0.056 0.000 1.038 439 N HN 0.431 nan 8.380 nan 0.000 0.517 440 V N -3.890 115.988 119.914 -0.060 0.000 3.431 440 V HA 0.209 4.347 4.120 0.029 0.000 0.255 440 V C 1.850 177.927 176.094 -0.028 0.000 1.403 440 V CA 0.376 62.654 62.300 -0.036 0.000 1.101 440 V CB -0.087 31.735 31.823 -0.002 0.000 0.891 440 V HN -0.132 nan 8.190 nan 0.000 0.446 441 T N 1.037 115.582 114.554 -0.015 0.000 2.607 441 T HA -0.255 4.113 4.350 0.029 0.000 0.267 441 T C 1.919 176.605 174.700 -0.024 0.000 1.049 441 T CA 2.696 64.820 62.100 0.041 0.000 1.162 441 T CB -0.417 68.571 68.868 0.200 0.000 0.863 441 T HN 0.591 nan 8.240 nan 0.000 0.424 442 Q N 0.226 119.895 119.800 -0.218 0.000 2.224 442 Q HA -0.035 4.323 4.340 0.029 0.000 0.203 442 Q C 2.563 178.359 176.000 -0.339 0.000 0.970 442 Q CA 0.840 56.467 55.803 -0.292 0.000 0.865 442 Q CB -0.278 28.159 28.738 -0.503 0.000 0.922 442 Q HN 0.402 nan 8.270 nan 0.000 0.445 443 V N 0.668 120.374 119.914 -0.347 0.000 2.427 443 V HA -0.252 3.886 4.120 0.029 0.000 0.248 443 V C 2.270 178.490 176.094 0.210 0.000 1.051 443 V CA 1.854 64.110 62.300 -0.074 0.000 1.048 443 V CB -0.604 31.233 31.823 0.024 0.000 0.666 443 V HN 0.302 nan 8.190 nan 0.000 0.456 444 R N 0.577 121.175 120.500 0.162 0.000 2.081 444 R HA -0.151 4.207 4.340 0.029 0.000 0.235 444 R C 2.313 178.752 176.300 0.232 0.000 1.131 444 R CA 1.643 57.889 56.100 0.243 0.000 0.960 444 R CB -0.460 29.959 30.300 0.198 0.000 0.856 444 R HN 0.474 nan 8.270 nan 0.000 0.436 445 A N 0.356 123.280 122.820 0.173 0.000 1.933 445 A HA -0.191 4.147 4.320 0.029 0.000 0.218 445 A C 1.956 179.655 177.584 0.191 0.000 1.175 445 A CA 1.299 53.432 52.037 0.160 0.000 0.628 445 A CB -0.746 18.343 19.000 0.148 0.000 0.814 445 A HN 0.547 nan 8.150 nan 0.000 0.444 446 F N -1.007 119.009 119.950 0.110 0.000 2.084 446 F HA -0.160 4.388 4.527 0.035 0.000 0.296 446 F C 2.133 177.995 175.800 0.103 0.000 1.111 446 F CA 1.797 59.880 58.000 0.139 0.000 1.224 446 F CB -0.694 38.438 39.000 0.220 0.000 0.991 446 F HN 0.350 nan 8.300 nan 0.000 0.471 447 Y N 0.137 120.405 120.300 -0.054 0.000 2.165 447 Y HA -0.226 4.337 4.550 0.022 0.000 0.286 447 Y C 2.188 177.916 175.900 -0.287 0.000 1.155 447 Y CA 2.303 60.237 58.100 -0.277 0.000 1.164 447 Y CB -0.397 37.944 38.460 -0.199 0.000 0.978 447 Y HN -0.037 nan 8.280 nan 0.000 0.513 448 V N 0.112 119.955 119.914 -0.119 0.000 2.379 448 V HA -0.218 3.919 4.120 0.029 0.000 0.243 448 V C 1.285 177.283 176.094 -0.159 0.000 1.035 448 V CA 2.324 64.525 62.300 -0.164 0.000 1.035 448 V CB -0.491 31.345 31.823 0.021 0.000 0.673 448 V HN 0.423 nan 8.190 nan 0.000 0.457 449 N N -0.551 118.096 118.700 -0.089 0.000 2.482 449 N HA 0.004 4.761 4.740 0.029 0.000 0.179 449 N C 1.577 177.038 175.510 -0.081 0.000 1.039 449 N CA 0.554 53.569 53.050 -0.059 0.000 0.884 449 N CB 0.264 38.761 38.487 0.016 0.000 1.113 449 N HN 0.191 nan 8.380 nan 0.000 0.440 450 V N 1.622 121.469 119.914 -0.112 0.000 2.453 450 V HA -0.001 4.136 4.120 0.029 0.000 0.247 450 V C 0.870 176.816 176.094 -0.246 0.000 1.048 450 V CA 1.061 63.291 62.300 -0.117 0.000 1.049 450 V CB -0.351 31.456 31.823 -0.027 0.000 0.672 450 V HN 0.190 nan 8.190 nan 0.000 0.457 451 L N 0.922 121.887 121.223 -0.430 0.000 2.352 451 L HA 0.437 4.795 4.340 0.029 0.000 0.269 451 L C 0.018 176.697 176.870 -0.320 0.000 1.034 451 L CA -0.589 54.006 54.840 -0.409 0.000 0.806 451 L CB 1.294 42.998 42.059 -0.591 0.000 1.244 451 L HN 0.351 nan 8.230 nan 0.000 0.447 452 N N -0.868 117.684 118.700 -0.247 0.000 2.671 452 N HA 0.131 4.888 4.740 0.029 0.000 0.303 452 N C 0.397 175.776 175.510 -0.219 0.000 1.277 452 N CA -0.810 52.120 53.050 -0.200 0.000 0.933 452 N CB 0.447 38.859 38.487 -0.125 0.000 1.190 452 N HN 0.622 nan 8.380 nan 0.000 0.600 453 E N -0.426 119.676 120.200 -0.163 0.000 2.058 453 E HA -0.323 4.044 4.350 0.029 0.000 0.194 453 E C 1.340 177.880 176.600 -0.100 0.000 0.997 453 E CA 1.816 58.134 56.400 -0.136 0.000 0.801 453 E CB -0.098 29.547 29.700 -0.091 0.000 0.746 453 E HN 0.794 nan 8.360 nan 0.000 0.450 454 E N 0.050 120.203 120.200 -0.078 0.000 2.106 454 E HA -0.264 4.104 4.350 0.029 0.000 0.192 454 E C 2.110 178.673 176.600 -0.061 0.000 0.984 454 E CA 1.225 57.595 56.400 -0.050 0.000 0.806 454 E CB -0.206 29.471 29.700 -0.039 0.000 0.750 454 E HN 0.363 nan 8.360 nan 0.000 0.458 455 Q N 0.336 120.077 119.800 -0.099 0.000 2.119 455 Q HA -0.037 4.321 4.340 0.029 0.000 0.201 455 Q C 2.347 178.265 176.000 -0.136 0.000 0.972 455 Q CA 1.243 56.981 55.803 -0.109 0.000 0.847 455 Q CB -0.027 28.627 28.738 -0.140 0.000 0.903 455 Q HN 0.258 nan 8.270 nan 0.000 0.433 456 R N 0.673 121.044 120.500 -0.215 0.000 2.096 456 R HA -0.120 4.237 4.340 0.029 0.000 0.235 456 R C 2.234 178.485 176.300 -0.081 0.000 1.127 456 R CA 1.179 57.124 56.100 -0.258 0.000 0.968 456 R CB -0.108 29.906 30.300 -0.478 0.000 0.861 456 R HN 0.116 nan 8.270 nan 0.000 0.440 457 K N 0.941 121.330 120.400 -0.018 0.000 2.026 457 K HA -0.149 4.188 4.320 0.029 0.000 0.208 457 K C 2.084 178.659 176.600 -0.041 0.000 1.048 457 K CA 1.325 57.646 56.287 0.057 0.000 0.929 457 K CB 0.062 32.631 32.500 0.114 0.000 0.713 457 K HN 0.053 nan 8.250 nan 0.000 0.439 458 R N 0.377 120.866 120.500 -0.019 0.000 2.081 458 R HA -0.130 4.228 4.340 0.029 0.000 0.235 458 R C 2.425 178.738 176.300 0.022 0.000 1.131 458 R CA 1.218 57.320 56.100 0.003 0.000 0.960 458 R CB -0.474 29.831 30.300 0.009 0.000 0.856 458 R HN 0.215 nan 8.270 nan 0.000 0.436 459 L N 0.802 122.038 121.223 0.021 0.000 1.989 459 L HA -0.227 4.130 4.340 0.029 0.000 0.211 459 L C 2.115 179.013 176.870 0.047 0.000 1.071 459 L CA 1.784 56.679 54.840 0.092 0.000 0.749 459 L CB -0.693 41.423 42.059 0.095 0.000 0.890 459 L HN 0.170 nan 8.230 nan 0.000 0.431 460 C N -0.180 119.077 119.300 -0.071 0.000 2.425 460 C HA -0.115 4.363 4.460 0.029 0.000 0.277 460 C C 2.555 177.439 174.990 -0.177 0.000 1.280 460 C CA 0.930 59.827 59.018 -0.203 0.000 1.744 460 C CB -1.049 26.377 27.740 -0.524 0.000 1.989 460 C HN 0.611 nan 8.230 nan 0.000 0.491 461 E N 0.986 121.118 120.200 -0.114 0.000 2.072 461 E HA -0.143 4.224 4.350 0.029 0.000 0.191 461 E C 1.837 178.488 176.600 0.084 0.000 0.985 461 E CA 0.930 57.331 56.400 0.003 0.000 0.801 461 E CB -0.168 29.548 29.700 0.027 0.000 0.750 461 E HN 0.611 nan 8.360 nan 0.000 0.452 462 N N 0.891 119.663 118.700 0.121 0.000 2.142 462 N HA -0.118 4.639 4.740 0.029 0.000 0.186 462 N C 1.928 177.596 175.510 0.263 0.000 1.023 462 N CA 0.937 54.145 53.050 0.264 0.000 0.852 462 N CB -0.179 38.537 38.487 0.383 0.000 0.998 462 N HN 0.176 nan 8.380 nan 0.000 0.424 463 I N 1.147 121.707 120.570 -0.017 0.000 2.142 463 I HA -0.221 3.967 4.170 0.029 0.000 0.240 463 I C 2.310 178.274 176.117 -0.256 0.000 1.078 463 I CA 1.081 62.136 61.300 -0.408 0.000 1.343 463 I CB -0.339 37.325 38.000 -0.560 0.000 1.046 463 I HN 0.057 nan 8.210 nan 0.000 0.405 464 A N 0.866 123.576 122.820 -0.183 0.000 1.933 464 A HA -0.144 4.194 4.320 0.029 0.000 0.218 464 A C 2.401 179.864 177.584 -0.202 0.000 1.175 464 A CA 1.862 53.814 52.037 -0.141 0.000 0.628 464 A CB -1.425 17.601 19.000 0.043 0.000 0.814 464 A HN 0.493 nan 8.150 nan 0.000 0.444 465 G N -1.968 106.792 108.800 -0.067 0.000 2.448 465 G HA2 -0.259 3.718 3.960 0.029 0.000 0.219 465 G HA3 -0.259 3.718 3.960 0.029 0.000 0.219 465 G C 1.582 176.404 174.900 -0.131 0.000 1.127 465 G CA 1.237 46.237 45.100 -0.167 0.000 0.766 465 G HN 0.743 nan 8.290 nan 0.000 0.552 466 H N -0.559 118.491 119.070 -0.035 0.000 2.439 466 H HA 0.136 4.709 4.556 0.028 0.000 0.299 466 H C 2.337 177.670 175.328 0.008 0.000 1.033 466 H CA 0.559 56.673 56.048 0.112 0.000 1.348 466 H CB 0.171 30.208 29.762 0.458 0.000 1.449 466 H HN 0.214 nan 8.280 nan 0.000 0.544 467 L N 2.711 123.777 121.223 -0.261 0.000 2.265 467 L HA -0.136 4.222 4.340 0.029 0.000 0.215 467 L C 2.229 178.811 176.870 -0.479 0.000 1.117 467 L CA 1.727 56.137 54.840 -0.717 0.000 0.782 467 L CB -0.469 40.917 42.059 -1.122 0.000 0.914 467 L HN 0.247 nan 8.230 nan 0.000 0.441 468 K N -1.731 118.422 120.400 -0.411 0.000 2.360 468 K HA -0.119 4.219 4.320 0.029 0.000 0.201 468 K C 1.270 177.715 176.600 -0.258 0.000 1.046 468 K CA 1.705 57.787 56.287 -0.341 0.000 0.945 468 K CB -0.555 31.624 32.500 -0.536 0.000 0.750 468 K HN 0.296 nan 8.250 nan 0.000 0.464 469 D N 0.685 120.922 120.400 -0.272 0.000 2.349 469 D HA 0.112 4.769 4.640 0.029 0.000 0.215 469 D C 0.178 176.387 176.300 -0.151 0.000 1.016 469 D CA 0.449 54.335 54.000 -0.191 0.000 0.870 469 D CB 0.303 40.987 40.800 -0.192 0.000 0.917 469 D HN 0.418 nan 8.370 nan 0.000 0.524 470 A N 0.599 123.313 122.820 -0.176 0.000 2.286 470 A HA 0.273 4.611 4.320 0.029 0.000 0.286 470 A C 0.539 178.036 177.584 -0.145 0.000 1.097 470 A CA -0.455 51.501 52.037 -0.135 0.000 0.821 470 A CB 0.749 19.673 19.000 -0.126 0.000 1.076 470 A HN -0.028 nan 8.150 nan 0.000 0.490 471 Q N 0.227 119.939 119.800 -0.147 0.000 2.479 471 Q HA 0.030 4.387 4.340 0.029 0.000 0.267 471 Q C 0.882 176.799 176.000 -0.138 0.000 1.071 471 Q CA -0.503 55.242 55.803 -0.097 0.000 0.935 471 Q CB 0.346 29.082 28.738 -0.005 0.000 1.295 471 Q HN 0.653 nan 8.270 nan 0.000 0.476 472 I N 1.480 122.040 120.570 -0.016 0.000 2.194 472 I HA -0.303 3.885 4.170 0.029 0.000 0.246 472 I C 2.146 178.275 176.117 0.020 0.000 1.093 472 I CA 1.628 62.929 61.300 0.002 0.000 1.355 472 I CB -1.275 36.757 38.000 0.052 0.000 1.046 472 I HN 0.746 nan 8.210 nan 0.000 0.413 473 F N 1.062 121.010 119.950 -0.002 0.000 2.216 473 F HA -0.107 4.438 4.527 0.029 0.000 0.300 473 F C 2.267 178.074 175.800 0.011 0.000 1.085 473 F CA 1.249 59.251 58.000 0.004 0.000 1.326 473 F CB -1.077 37.928 39.000 0.008 0.000 1.027 473 F HN -0.063 nan 8.300 nan 0.000 0.497 474 I N 0.496 120.614 120.570 -0.753 0.000 2.333 474 I HA -0.186 4.001 4.170 0.029 0.000 0.246 474 I C 2.496 178.476 176.117 -0.228 0.000 1.106 474 I CA 1.006 61.974 61.300 -0.552 0.000 1.411 474 I CB -0.645 37.001 38.000 -0.589 0.000 1.082 474 I HN 0.221 nan 8.210 nan 0.000 0.420 475 Q N 0.753 120.423 119.800 -0.217 0.000 2.084 475 Q HA -0.198 4.159 4.340 0.029 0.000 0.202 475 Q C 2.192 178.131 176.000 -0.101 0.000 0.978 475 Q CA 1.188 56.881 55.803 -0.183 0.000 0.844 475 Q CB -0.050 28.592 28.738 -0.161 0.000 0.898 475 Q HN 0.331 nan 8.270 nan 0.000 0.426 476 K N 1.114 121.482 120.400 -0.054 0.000 2.002 476 K HA -0.162 4.176 4.320 0.029 0.000 0.209 476 K C 1.940 178.536 176.600 -0.006 0.000 1.048 476 K CA 1.254 57.536 56.287 -0.009 0.000 0.930 476 K CB -0.306 32.215 32.500 0.034 0.000 0.714 476 K HN 0.114 nan 8.250 nan 0.000 0.438 477 K N 0.710 121.110 120.400 0.001 0.000 2.097 477 K HA -0.070 4.268 4.320 0.029 0.000 0.206 477 K C 2.033 178.607 176.600 -0.043 0.000 1.049 477 K CA 1.181 57.468 56.287 0.001 0.000 0.933 477 K CB -0.066 32.457 32.500 0.037 0.000 0.717 477 K HN 0.095 nan 8.250 nan 0.000 0.442 478 A N 0.516 123.310 122.820 -0.043 0.000 1.873 478 A HA -0.096 4.241 4.320 0.029 0.000 0.215 478 A C 2.218 179.747 177.584 -0.091 0.000 1.186 478 A CA 1.588 53.577 52.037 -0.079 0.000 0.616 478 A CB -0.665 18.325 19.000 -0.017 0.000 0.823 478 A HN 0.161 nan 8.150 nan 0.000 0.442 479 V N 0.317 120.243 119.914 0.020 0.000 2.490 479 V HA -0.263 3.874 4.120 0.029 0.000 0.250 479 V C 2.520 178.624 176.094 0.017 0.000 1.061 479 V CA 2.337 64.688 62.300 0.085 0.000 1.064 479 V CB -0.637 31.201 31.823 0.026 0.000 0.670 479 V HN 0.671 nan 8.190 nan 0.000 0.461 480 K N 0.168 120.549 120.400 -0.031 0.000 2.057 480 K HA -0.212 4.126 4.320 0.029 0.000 0.207 480 K C 2.023 178.571 176.600 -0.087 0.000 1.049 480 K CA 1.732 57.995 56.287 -0.040 0.000 0.931 480 K CB -0.122 32.360 32.500 -0.031 0.000 0.714 480 K HN 0.446 nan 8.250 nan 0.000 0.440 481 N N 0.234 118.826 118.700 -0.181 0.000 2.142 481 N HA -0.125 4.632 4.740 0.029 0.000 0.186 481 N C 1.638 176.963 175.510 -0.309 0.000 1.023 481 N CA 1.167 54.051 53.050 -0.276 0.000 0.852 481 N CB -0.396 37.839 38.487 -0.420 0.000 0.998 481 N HN 0.123 nan 8.380 nan 0.000 0.424 482 F N 1.447 121.255 119.950 -0.237 0.000 2.171 482 F HA -0.055 4.488 4.527 0.027 0.000 0.300 482 F C 2.489 178.136 175.800 -0.254 0.000 1.090 482 F CA 0.868 58.601 58.000 -0.445 0.000 1.293 482 F CB -1.078 37.508 39.000 -0.689 0.000 1.013 482 F HN -0.005 nan 8.300 nan 0.000 0.486 483 T N -0.674 113.895 114.554 0.026 0.000 2.788 483 T HA -0.165 4.202 4.350 0.029 0.000 0.268 483 T C 1.791 176.501 174.700 0.018 0.000 1.044 483 T CA 1.378 63.499 62.100 0.035 0.000 1.139 483 T CB -0.258 68.623 68.868 0.022 0.000 0.867 483 T HN 0.328 nan 8.240 nan 0.000 0.454 484 E N 0.334 120.527 120.200 -0.012 0.000 2.153 484 E HA -0.078 4.289 4.350 0.029 0.000 0.194 484 E C 2.246 178.856 176.600 0.017 0.000 0.988 484 E CA 0.694 57.086 56.400 -0.013 0.000 0.811 484 E CB -0.089 29.589 29.700 -0.037 0.000 0.746 484 E HN 0.287 nan 8.360 nan 0.000 0.466 485 V N 0.007 119.951 119.914 0.051 0.000 2.283 485 V HA -0.111 4.026 4.120 0.029 0.000 0.243 485 V C 0.939 177.153 176.094 0.199 0.000 1.039 485 V CA 1.262 63.643 62.300 0.136 0.000 1.016 485 V CB -0.129 31.838 31.823 0.241 0.000 0.650 485 V HN 0.333 nan 8.190 nan 0.000 0.449 486 H N -0.953 118.168 119.070 0.085 0.000 3.129 486 H HA 0.187 4.745 4.556 0.005 0.000 0.342 486 H C -2.376 173.001 175.328 0.082 0.000 1.092 486 H CA -1.001 55.100 56.048 0.088 0.000 1.310 486 H CB 2.476 32.303 29.762 0.109 0.000 1.932 486 H HN -0.090 nan 8.280 nan 0.000 0.507 487 P HA -0.159 nan 4.420 nan 0.000 0.218 487 P C 0.950 178.399 177.300 0.250 0.000 1.146 487 P CA 1.515 64.681 63.100 0.110 0.000 0.813 487 P CB 0.565 32.271 31.700 0.010 0.000 0.778 488 D N -1.287 119.419 120.400 0.511 0.000 2.149 488 D HA -0.191 4.467 4.640 0.029 0.000 0.201 488 D C 2.116 178.623 176.300 0.346 0.000 0.972 488 D CA 0.659 54.892 54.000 0.388 0.000 0.835 488 D CB -0.709 40.314 40.800 0.372 0.000 0.966 488 D HN 0.154 nan 8.370 nan 0.000 0.476 489 Y N 0.122 120.443 120.300 0.034 0.000 2.114 489 Y HA -0.152 4.415 4.550 0.029 0.000 0.284 489 Y C 2.334 178.183 175.900 -0.085 0.000 1.143 489 Y CA 1.210 59.146 58.100 -0.274 0.000 1.135 489 Y CB -0.194 37.822 38.460 -0.740 0.000 0.980 489 Y HN 0.121 nan 8.280 nan 0.000 0.499 490 G N -0.633 108.239 108.800 0.120 0.000 2.402 490 G HA2 -0.307 3.671 3.960 0.029 0.000 0.216 490 G HA3 -0.307 3.671 3.960 0.029 0.000 0.216 490 G C 1.758 176.704 174.900 0.077 0.000 1.162 490 G CA 1.091 46.225 45.100 0.058 0.000 0.777 490 G HN 0.520 nan 8.290 nan 0.000 0.539 491 S N -0.504 115.267 115.700 0.117 0.000 2.383 491 S HA -0.155 4.332 4.470 0.029 0.000 0.227 491 S C 1.995 176.682 174.600 0.145 0.000 1.026 491 S CA 1.575 59.838 58.200 0.106 0.000 0.981 491 S CB -0.800 62.458 63.200 0.095 0.000 0.818 491 S HN 0.657 nan 8.310 nan 0.000 0.472 492 H N 0.995 120.105 119.070 0.067 0.000 2.357 492 H HA 0.088 4.662 4.556 0.030 0.000 0.301 492 H C 2.010 177.351 175.328 0.021 0.000 1.082 492 H CA 1.506 57.587 56.048 0.056 0.000 1.342 492 H CB -0.127 29.693 29.762 0.096 0.000 1.389 492 H HN 0.386 nan 8.280 nan 0.000 0.511 493 I N 0.492 121.109 120.570 0.078 0.000 2.226 493 I HA -0.263 3.924 4.170 0.029 0.000 0.245 493 I C 2.641 178.750 176.117 -0.013 0.000 1.100 493 I CA 1.219 62.476 61.300 -0.071 0.000 1.374 493 I CB -0.237 37.615 38.000 -0.247 0.000 1.057 493 I HN 0.343 nan 8.210 nan 0.000 0.413 494 Q N 1.267 121.077 119.800 0.016 0.000 2.096 494 Q HA -0.188 4.169 4.340 0.029 0.000 0.204 494 Q C 2.172 178.195 176.000 0.039 0.000 0.982 494 Q CA 2.326 58.140 55.803 0.019 0.000 0.850 494 Q CB -0.364 28.389 28.738 0.025 0.000 0.901 494 Q HN 0.501 nan 8.270 nan 0.000 0.422 495 A N -0.051 122.809 122.820 0.066 0.000 1.908 495 A HA -0.152 4.185 4.320 0.029 0.000 0.218 495 A C 2.127 179.741 177.584 0.050 0.000 1.181 495 A CA 1.532 53.604 52.037 0.058 0.000 0.627 495 A CB -0.783 18.260 19.000 0.071 0.000 0.818 495 A HN 0.451 nan 8.150 nan 0.000 0.445 496 L N -0.794 120.476 121.223 0.079 0.000 2.056 496 L HA -0.139 4.219 4.340 0.029 0.000 0.207 496 L C 2.533 179.472 176.870 0.116 0.000 1.078 496 L CA 0.889 55.762 54.840 0.055 0.000 0.749 496 L CB -0.450 41.662 42.059 0.089 0.000 0.901 496 L HN 0.364 nan 8.230 nan 0.000 0.433 497 L N -0.592 120.706 121.223 0.125 0.000 2.083 497 L HA -0.219 4.138 4.340 0.029 0.000 0.209 497 L C 2.221 179.151 176.870 0.101 0.000 1.083 497 L CA 0.953 55.877 54.840 0.140 0.000 0.752 497 L CB -0.625 41.444 42.059 0.016 0.000 0.899 497 L HN 0.281 nan 8.230 nan 0.000 0.433 498 D N 0.155 120.584 120.400 0.047 0.000 2.123 498 D HA -0.191 4.466 4.640 0.029 0.000 0.196 498 D C 2.178 178.485 176.300 0.012 0.000 0.992 498 D CA 1.159 55.174 54.000 0.025 0.000 0.833 498 D CB -0.029 40.778 40.800 0.013 0.000 0.954 498 D HN 0.231 nan 8.370 nan 0.000 0.455 499 K N -0.331 120.054 120.400 -0.025 0.000 2.002 499 K HA -0.142 4.195 4.320 0.029 0.000 0.209 499 K C 2.303 178.860 176.600 -0.072 0.000 1.048 499 K CA 0.865 57.095 56.287 -0.095 0.000 0.930 499 K CB -0.262 32.112 32.500 -0.211 0.000 0.714 499 K HN 0.178 nan 8.250 nan 0.000 0.438 500 Y N 1.291 121.582 120.300 -0.016 0.000 2.128 500 Y HA -0.179 4.388 4.550 0.028 0.000 0.284 500 Y C 1.228 177.116 175.900 -0.021 0.000 1.154 500 Y CA 1.134 59.222 58.100 -0.020 0.000 1.149 500 Y CB -0.704 37.736 38.460 -0.033 0.000 0.976 500 Y HN 0.189 nan 8.280 nan 0.000 0.505 501 N N 0.000 118.787 118.700 0.145 0.000 1.763 501 N HA 0.000 4.757 4.740 0.029 0.000 0.220 501 N CA 0.000 53.092 53.050 0.070 0.000 0.885 501 N CB 0.000 38.513 38.487 0.043 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667