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_D 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 0.000 176.329 176.300 0.049 0.000 0.893 5 R CA 0.000 56.116 56.100 0.027 0.000 0.921 5 R CB 0.000 30.304 30.300 0.006 0.000 0.687 6 D N 0.900 121.330 120.400 0.050 0.000 2.358 6 D HA 0.130 4.770 4.640 0.000 0.000 0.244 6 D C -1.948 174.423 176.300 0.118 0.000 1.163 6 D CA -1.372 52.677 54.000 0.082 0.000 0.945 6 D CB 1.063 41.906 40.800 0.071 0.000 1.152 6 D HN 0.025 nan 8.370 nan 0.000 0.451 7 P HA -0.181 nan 4.420 nan 0.000 0.215 7 P C 1.392 178.868 177.300 0.292 0.000 1.157 7 P CA 2.475 65.766 63.100 0.317 0.000 0.874 7 P CB -0.035 31.873 31.700 0.348 0.000 0.790 8 A N -0.679 122.278 122.820 0.229 0.000 1.883 8 A HA -0.215 4.105 4.320 0.000 0.000 0.217 8 A C 2.361 179.893 177.584 -0.088 0.000 1.186 8 A CA 2.427 54.426 52.037 -0.064 0.000 0.624 8 A CB -1.619 17.305 19.000 -0.126 0.000 0.822 8 A HN 0.143 nan 8.150 nan 0.000 0.444 9 S N 0.059 115.739 115.700 -0.034 0.000 2.399 9 S HA -0.106 4.364 4.470 0.000 0.000 0.231 9 S C 0.893 175.448 174.600 -0.076 0.000 1.022 9 S CA 1.286 59.456 58.200 -0.051 0.000 0.983 9 S CB -0.284 62.900 63.200 -0.027 0.000 0.803 9 S HN 0.578 nan 8.310 nan 0.000 0.480 10 D N 0.909 121.246 120.400 -0.104 0.000 2.336 10 D HA 0.054 4.694 4.640 0.000 0.000 0.228 10 D C 1.695 177.830 176.300 -0.274 0.000 1.120 10 D CA -0.009 53.824 54.000 -0.278 0.000 0.839 10 D CB -0.100 40.375 40.800 -0.541 0.000 0.932 10 D HN 0.267 nan 8.370 nan 0.000 0.509 11 Q N 0.518 120.285 119.800 -0.055 0.000 2.045 11 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 11 Q C 1.845 177.914 176.000 0.114 0.000 0.991 11 Q CA 1.262 57.112 55.803 0.079 0.000 0.851 11 Q CB -0.023 28.723 28.738 0.013 0.000 0.911 11 Q HN 0.343 nan 8.270 nan 0.000 0.418 12 M N -0.031 119.594 119.600 0.042 0.000 2.132 12 M HA -0.198 4.282 4.480 0.000 0.000 0.263 12 M C 2.271 178.662 176.300 0.153 0.000 1.065 12 M CA 1.678 57.031 55.300 0.088 0.000 1.122 12 M CB -0.357 32.248 32.600 0.009 0.000 1.365 12 M HN 0.148 nan 8.290 nan 0.000 0.411 13 Q N 0.373 120.196 119.800 0.039 0.000 2.112 13 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 13 Q C 1.547 177.631 176.000 0.141 0.000 0.987 13 Q CA 2.080 57.906 55.803 0.038 0.000 0.858 13 Q CB -0.483 28.208 28.738 -0.078 0.000 0.905 13 Q HN 0.633 nan 8.270 nan 0.000 0.420 14 H N -2.445 116.713 119.070 0.147 0.000 2.389 14 H HA -0.119 4.438 4.556 0.000 0.000 0.299 14 H C 1.407 176.828 175.328 0.156 0.000 1.081 14 H CA 0.811 56.940 56.048 0.135 0.000 1.345 14 H CB -0.205 29.643 29.762 0.143 0.000 1.393 14 H HN 0.412 nan 8.280 nan 0.000 0.520 15 W N 2.532 123.930 121.300 0.163 0.000 2.358 15 W HA -0.159 4.501 4.660 -0.000 0.000 0.303 15 W C 2.519 179.082 176.519 0.073 0.000 1.208 15 W CA 1.501 58.908 57.345 0.103 0.000 1.274 15 W CB 0.093 29.600 29.460 0.078 0.000 1.138 15 W HN -0.031 nan 8.180 nan 0.000 0.515 16 K N 0.539 121.156 120.400 0.363 0.000 2.026 16 K HA -0.238 4.082 4.320 0.000 0.000 0.208 16 K C 1.802 178.416 176.600 0.022 0.000 1.048 16 K CA 2.101 58.513 56.287 0.209 0.000 0.929 16 K CB -0.414 32.219 32.500 0.222 0.000 0.713 16 K HN 0.183 nan 8.250 nan 0.000 0.439 17 E N 0.312 120.549 120.200 0.061 0.000 2.110 17 E HA -0.218 4.132 4.350 0.000 0.000 0.193 17 E C 2.193 178.765 176.600 -0.047 0.000 0.988 17 E CA 0.864 57.281 56.400 0.027 0.000 0.804 17 E CB 0.018 29.770 29.700 0.086 0.000 0.745 17 E HN 0.313 nan 8.360 nan 0.000 0.458 18 Q N 0.869 120.607 119.800 -0.102 0.000 2.124 18 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 18 Q C 1.958 177.819 176.000 -0.231 0.000 0.977 18 Q CA 1.187 56.887 55.803 -0.171 0.000 0.850 18 Q CB 0.108 28.710 28.738 -0.227 0.000 0.901 18 Q HN 0.124 nan 8.270 nan 0.000 0.429 19 R N 0.267 120.568 120.500 -0.331 0.000 2.120 19 R HA -0.055 4.285 4.340 0.000 0.000 0.234 19 R C 1.705 177.914 176.300 -0.152 0.000 1.123 19 R CA 0.948 56.867 56.100 -0.302 0.000 0.975 19 R CB -1.070 29.015 30.300 -0.358 0.000 0.866 19 R HN 0.358 nan 8.270 nan 0.000 0.446 20 A N 0.145 122.901 122.820 -0.106 0.000 5.218 20 A HA -0.343 3.977 4.320 0.000 0.000 0.318 20 A C 1.521 179.081 177.584 -0.040 0.000 1.887 20 A CA 1.933 53.936 52.037 -0.058 0.000 0.712 20 A CB -2.009 16.957 19.000 -0.056 0.000 1.343 20 A HN 0.506 nan 8.150 nan 0.000 0.377 21 A N -0.406 122.393 122.820 -0.035 0.000 2.275 21 A HA 0.407 4.727 4.320 0.000 0.000 0.212 21 A C 0.886 178.456 177.584 -0.023 0.000 1.201 21 A CA 1.047 53.071 52.037 -0.022 0.000 0.843 21 A CB -0.271 18.719 19.000 -0.017 0.000 0.873 21 A HN 0.657 nan 8.150 nan 0.000 0.492 22 Q N 0.980 120.757 119.800 -0.038 0.000 2.330 22 Q HA 0.077 4.417 4.340 0.000 0.000 0.279 22 Q C 0.191 176.183 176.000 -0.014 0.000 1.024 22 Q CA 0.260 56.043 55.803 -0.034 0.000 0.900 22 Q CB 0.722 29.424 28.738 -0.059 0.000 1.221 22 Q HN 0.438 nan 8.270 nan 0.000 0.396 23 K N 1.332 121.730 120.400 -0.004 0.000 2.295 23 K HA 0.268 4.588 4.320 0.000 0.000 0.270 23 K C -0.547 176.067 176.600 0.023 0.000 1.011 23 K CA -0.264 56.029 56.287 0.010 0.000 0.953 23 K CB 0.640 33.146 32.500 0.009 0.000 0.956 23 K HN 0.671 nan 8.250 nan 0.000 0.477 24 A N 3.854 126.698 122.820 0.040 0.000 2.483 24 A HA 0.042 4.362 4.320 0.000 0.000 0.238 24 A C -0.257 177.360 177.584 0.055 0.000 1.070 24 A CA -0.177 51.900 52.037 0.066 0.000 0.770 24 A CB 0.124 19.169 19.000 0.074 0.000 1.008 24 A HN 0.861 nan 8.150 nan 0.000 0.497 25 D N 0.440 120.883 120.400 0.072 0.000 2.368 25 D HA 0.221 4.861 4.640 0.000 0.000 0.240 25 D C 0.147 176.472 176.300 0.041 0.000 1.169 25 D CA 0.187 54.219 54.000 0.054 0.000 0.906 25 D CB 0.853 41.693 40.800 0.067 0.000 1.187 25 D HN 0.202 nan 8.370 nan 0.000 0.435 26 V N 2.411 122.342 119.914 0.028 0.000 2.508 26 V HA 0.021 4.141 4.120 0.000 0.000 0.281 26 V C 0.765 176.869 176.094 0.017 0.000 1.041 26 V CA -0.345 61.967 62.300 0.020 0.000 1.016 26 V CB 0.940 32.771 31.823 0.014 0.000 0.984 26 V HN 0.332 nan 8.190 nan 0.000 0.478 27 L N 6.391 127.621 121.223 0.013 0.000 2.410 27 L HA 0.397 4.737 4.340 0.000 0.000 0.273 27 L C 0.599 177.470 176.870 0.001 0.000 1.144 27 L CA 0.243 55.086 54.840 0.005 0.000 0.863 27 L CB 1.007 43.068 42.059 0.003 0.000 1.140 27 L HN 0.986 nan 8.230 nan 0.000 0.463 28 T N -0.179 114.371 114.554 -0.006 0.000 2.907 28 T HA 0.561 4.911 4.350 0.000 0.000 0.290 28 T C 0.128 174.818 174.700 -0.017 0.000 1.066 28 T CA -0.318 61.777 62.100 -0.008 0.000 1.012 28 T CB 1.645 70.509 68.868 -0.007 0.000 1.184 28 T HN 0.620 nan 8.240 nan 0.000 0.522 29 T N -1.566 112.980 114.554 -0.013 0.000 2.732 29 T HA 0.462 4.812 4.350 0.000 0.000 0.287 29 T C 1.820 176.502 174.700 -0.030 0.000 0.993 29 T CA -0.083 62.005 62.100 -0.019 0.000 0.966 29 T CB -0.047 68.816 68.868 -0.008 0.000 1.047 29 T HN 0.952 nan 8.240 nan 0.000 0.527 30 G N -0.337 108.441 108.800 -0.037 0.000 2.432 30 G HA2 0.078 4.038 3.960 0.000 0.000 0.219 30 G HA3 0.078 4.038 3.960 0.000 0.000 0.219 30 G C 1.436 176.322 174.900 -0.022 0.000 1.135 30 G CA 0.432 45.506 45.100 -0.044 0.000 0.767 30 G HN 1.091 nan 8.290 nan 0.000 0.550 31 A N -0.209 122.604 122.820 -0.011 0.000 2.276 31 A HA 0.482 4.802 4.320 0.000 0.000 0.212 31 A C 1.970 179.551 177.584 -0.004 0.000 1.230 31 A CA 1.146 53.180 52.037 -0.004 0.000 0.844 31 A CB -0.588 18.413 19.000 0.001 0.000 0.860 31 A HN 1.535 nan 8.150 nan 0.000 0.486 32 G N -0.368 108.427 108.800 -0.008 0.000 2.162 32 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 32 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 32 G C -0.080 174.819 174.900 -0.002 0.000 0.976 32 G CA 0.210 45.306 45.100 -0.006 0.000 0.655 32 G HN 0.689 nan 8.290 nan 0.000 0.533 33 N N 1.934 120.633 118.700 -0.001 0.000 2.470 33 N HA 0.462 5.202 4.740 0.000 0.000 0.268 33 N C -2.596 172.916 175.510 0.002 0.000 1.136 33 N CA -1.326 51.725 53.050 0.002 0.000 0.961 33 N CB 0.990 39.480 38.487 0.004 0.000 1.067 33 N HN 0.102 nan 8.380 nan 0.000 0.468 34 P HA -0.028 nan 4.420 nan 0.000 0.266 34 P C -0.755 176.549 177.300 0.006 0.000 1.195 34 P CA 0.029 63.132 63.100 0.005 0.000 0.768 34 P CB 0.671 32.374 31.700 0.006 0.000 0.838 35 V N 3.596 123.514 119.914 0.006 0.000 2.370 35 V HA 0.309 4.429 4.120 0.000 0.000 0.279 35 V C 1.542 177.642 176.094 0.009 0.000 1.029 35 V CA 0.374 62.679 62.300 0.009 0.000 0.870 35 V CB 0.949 32.777 31.823 0.008 0.000 0.984 35 V HN 0.795 nan 8.190 nan 0.000 0.451 36 G N 3.009 111.815 108.800 0.010 0.000 2.396 36 G HA2 -0.043 3.917 3.960 0.000 0.000 0.214 36 G HA3 -0.043 3.917 3.960 0.000 0.000 0.214 36 G C 0.237 175.142 174.900 0.009 0.000 1.166 36 G CA 0.650 45.756 45.100 0.009 0.000 0.793 36 G HN 0.660 nan 8.290 nan 0.000 0.533 37 D N -1.402 119.005 120.400 0.011 0.000 2.613 37 D HA 0.209 4.849 4.640 0.000 0.000 0.230 37 D C -0.281 176.029 176.300 0.016 0.000 1.365 37 D CA -0.550 53.456 54.000 0.010 0.000 0.976 37 D CB 1.211 42.015 40.800 0.007 0.000 1.415 37 D HN -0.024 nan 8.370 nan 0.000 0.589 38 K N 3.784 124.193 120.400 0.014 0.000 2.498 38 K HA 0.277 4.597 4.320 0.000 0.000 0.207 38 K C 0.544 177.155 176.600 0.018 0.000 1.033 38 K CA -0.081 56.219 56.287 0.021 0.000 1.138 38 K CB 0.347 32.854 32.500 0.011 0.000 0.860 38 K HN 0.480 nan 8.250 nan 0.000 0.490 39 L N -0.164 121.066 121.223 0.011 0.000 2.781 39 L HA 0.239 4.579 4.340 0.000 0.000 0.245 39 L C -0.225 176.644 176.870 -0.001 0.000 1.118 39 L CA -0.044 54.798 54.840 0.003 0.000 0.918 39 L CB 0.384 42.441 42.059 -0.003 0.000 1.246 39 L HN 0.048 nan 8.230 nan 0.000 0.526 40 N N 0.225 118.925 118.700 -0.000 0.000 2.287 40 N HA 0.352 5.092 4.740 0.000 0.000 0.289 40 N C -0.690 174.807 175.510 -0.021 0.000 1.066 40 N CA -0.247 52.793 53.050 -0.017 0.000 0.841 40 N CB 3.345 41.821 38.487 -0.020 0.000 1.599 40 N HN -0.202 nan 8.380 nan 0.000 0.476 41 V N -0.764 119.113 119.914 -0.062 0.000 3.214 41 V HA 0.555 4.675 4.120 0.000 0.000 0.306 41 V C 0.616 176.665 176.094 -0.074 0.000 1.078 41 V CA -0.696 61.548 62.300 -0.094 0.000 1.077 41 V CB 0.583 32.250 31.823 -0.260 0.000 1.121 41 V HN 0.487 nan 8.190 nan 0.000 0.468 42 I N 2.935 123.467 120.570 -0.064 0.000 2.352 42 I HA 0.450 4.620 4.170 0.000 0.000 0.290 42 I C 0.564 176.645 176.117 -0.061 0.000 1.036 42 I CA 0.242 61.515 61.300 -0.044 0.000 1.336 42 I CB 1.083 39.072 38.000 -0.019 0.000 1.407 42 I HN 1.028 nan 8.210 nan 0.000 0.497 43 T N 2.146 116.670 114.554 -0.050 0.000 2.901 43 T HA 0.492 4.842 4.350 0.000 0.000 0.293 43 T C -0.387 174.293 174.700 -0.033 0.000 1.084 43 T CA -0.820 61.250 62.100 -0.050 0.000 1.008 43 T CB 1.875 70.709 68.868 -0.057 0.000 1.170 43 T HN 0.113 nan 8.240 nan 0.000 0.509 44 V N 2.347 122.243 119.914 -0.030 0.000 2.313 44 V HA 0.590 4.710 4.120 0.000 0.000 0.252 44 V C 1.270 177.352 176.094 -0.021 0.000 1.112 44 V CA 0.694 62.981 62.300 -0.022 0.000 0.984 44 V CB -0.918 30.893 31.823 -0.019 0.000 1.157 44 V HN 1.526 nan 8.190 nan 0.000 0.493 45 G N 6.968 115.757 108.800 -0.019 0.000 2.758 45 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 45 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 45 G C -1.268 173.619 174.900 -0.022 0.000 1.389 45 G CA -0.246 44.843 45.100 -0.018 0.000 0.845 45 G HN 0.488 nan 8.290 nan 0.000 0.572 46 P HA -0.102 nan 4.420 nan 0.000 0.218 46 P C 1.003 178.288 177.300 -0.026 0.000 1.148 46 P CA 1.339 64.425 63.100 -0.022 0.000 0.822 46 P CB 0.104 31.794 31.700 -0.018 0.000 0.784 47 R N -0.223 120.263 120.500 -0.024 0.000 2.700 47 R HA 0.390 4.730 4.340 0.000 0.000 0.399 47 R C 0.834 177.119 176.300 -0.026 0.000 1.115 47 R CA -0.298 55.787 56.100 -0.025 0.000 1.058 47 R CB 0.993 31.281 30.300 -0.021 0.000 1.389 47 R HN 0.127 nan 8.270 nan 0.000 0.582 48 G N 1.452 110.235 108.800 -0.029 0.000 2.521 48 G HA2 0.457 4.417 3.960 0.000 0.000 0.323 48 G HA3 0.457 4.417 3.960 0.000 0.000 0.323 48 G C -2.400 172.477 174.900 -0.038 0.000 1.211 48 G CA -1.246 43.836 45.100 -0.029 0.000 0.979 48 G HN -0.111 nan 8.290 nan 0.000 0.490 49 P HA 0.195 nan 4.420 nan 0.000 0.272 49 P C -0.473 176.793 177.300 -0.056 0.000 1.240 49 P CA -0.568 62.505 63.100 -0.044 0.000 0.791 49 P CB 1.165 32.846 31.700 -0.032 0.000 0.978 50 L N 1.777 122.954 121.223 -0.076 0.000 2.380 50 L HA 0.174 4.514 4.340 0.000 0.000 0.273 50 L C -0.380 176.454 176.870 -0.060 0.000 1.138 50 L CA -0.049 54.730 54.840 -0.101 0.000 0.832 50 L CB -0.312 41.645 42.059 -0.171 0.000 1.124 50 L HN 0.133 nan 8.230 nan 0.000 0.454 51 L N 5.982 127.176 121.223 -0.048 0.000 2.334 51 L HA 0.222 4.562 4.340 0.000 0.000 0.277 51 L C 1.283 178.160 176.870 0.012 0.000 1.075 51 L CA -0.214 54.617 54.840 -0.015 0.000 0.804 51 L CB 1.506 43.560 42.059 -0.010 0.000 1.174 51 L HN 0.556 nan 8.230 nan 0.000 0.438 52 V N 2.579 122.507 119.914 0.025 0.000 2.594 52 V HA -0.244 3.876 4.120 0.000 0.000 0.253 52 V C 2.269 178.394 176.094 0.052 0.000 1.069 52 V CA 1.661 63.990 62.300 0.047 0.000 1.082 52 V CB -0.535 31.311 31.823 0.037 0.000 0.680 52 V HN 0.960 nan 8.190 nan 0.000 0.469 53 Q N 0.117 119.939 119.800 0.036 0.000 2.541 53 Q HA -0.122 4.218 4.340 0.000 0.000 0.215 53 Q C 0.590 176.617 176.000 0.045 0.000 0.977 53 Q CA 0.869 56.693 55.803 0.035 0.000 0.934 53 Q CB -0.341 28.410 28.738 0.022 0.000 0.988 53 Q HN 0.505 nan 8.270 nan 0.000 0.521 54 D N 1.154 121.591 120.400 0.061 0.000 2.508 54 D HA 0.070 4.710 4.640 0.000 0.000 0.224 54 D C 0.571 176.951 176.300 0.133 0.000 1.171 54 D CA -0.239 53.813 54.000 0.087 0.000 1.006 54 D CB 0.960 41.809 40.800 0.081 0.000 1.073 54 D HN 0.003 nan 8.370 nan 0.000 0.513 55 V N 3.019 122.986 119.914 0.087 0.000 2.871 55 V HA -0.148 3.972 4.120 0.000 0.000 0.256 55 V C 2.432 178.564 176.094 0.063 0.000 1.082 55 V CA 0.610 62.952 62.300 0.071 0.000 1.105 55 V CB 0.115 31.964 31.823 0.043 0.000 0.713 55 V HN 0.401 nan 8.190 nan 0.000 0.473 56 V N -0.136 119.823 119.914 0.075 0.000 2.295 56 V HA -0.276 3.844 4.120 0.000 0.000 0.246 56 V C 2.158 178.296 176.094 0.074 0.000 1.049 56 V CA 2.550 64.886 62.300 0.060 0.000 1.024 56 V CB -0.722 31.138 31.823 0.062 0.000 0.648 56 V HN 0.602 nan 8.190 nan 0.000 0.447 57 F N 1.557 121.506 119.950 -0.001 0.000 2.075 57 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 57 F C 2.475 178.281 175.800 0.010 0.000 1.113 57 F CA 2.428 60.427 58.000 -0.003 0.000 1.218 57 F CB -0.839 38.157 39.000 -0.006 0.000 0.984 57 F HN 0.119 nan 8.300 nan 0.000 0.472 58 T N -0.251 114.232 114.554 -0.119 0.000 2.720 58 T HA -0.254 4.096 4.350 0.000 0.000 0.268 58 T C 1.490 176.086 174.700 -0.173 0.000 1.037 58 T CA 1.792 63.774 62.100 -0.197 0.000 1.144 58 T CB -0.645 68.235 68.868 0.020 0.000 0.864 58 T HN 0.447 nan 8.240 nan 0.000 0.444 59 D N 0.775 121.125 120.400 -0.084 0.000 2.104 59 D HA -0.150 4.490 4.640 0.000 0.000 0.194 59 D C 2.156 178.423 176.300 -0.056 0.000 0.994 59 D CA 1.441 55.414 54.000 -0.046 0.000 0.830 59 D CB -0.094 40.694 40.800 -0.020 0.000 0.959 59 D HN 0.549 nan 8.370 nan 0.000 0.452 60 E N -1.186 118.949 120.200 -0.108 0.000 2.046 60 E HA -0.184 4.166 4.350 0.000 0.000 0.190 60 E C 1.987 178.529 176.600 -0.097 0.000 0.982 60 E CA 0.711 57.057 56.400 -0.090 0.000 0.800 60 E CB -0.130 29.508 29.700 -0.103 0.000 0.756 60 E HN 0.229 nan 8.360 nan 0.000 0.449 61 M N 0.913 120.329 119.600 -0.307 0.000 2.117 61 M HA -0.041 4.439 4.480 0.000 0.000 0.262 61 M C 2.011 178.276 176.300 -0.059 0.000 1.065 61 M CA 1.832 56.969 55.300 -0.271 0.000 1.114 61 M CB -0.402 31.771 32.600 -0.712 0.000 1.361 61 M HN 0.183 nan 8.290 nan 0.000 0.408 62 A N -1.227 121.538 122.820 -0.092 0.000 1.933 62 A HA -0.236 4.084 4.320 0.000 0.000 0.218 62 A C 2.332 179.909 177.584 -0.011 0.000 1.175 62 A CA 1.963 53.978 52.037 -0.037 0.000 0.628 62 A CB -1.277 17.703 19.000 -0.034 0.000 0.814 62 A HN 0.735 nan 8.150 nan 0.000 0.444 63 H N -1.932 117.117 119.070 -0.036 0.000 2.395 63 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 63 H C 1.901 177.216 175.328 -0.023 0.000 1.070 63 H CA 1.808 57.836 56.048 -0.033 0.000 1.356 63 H CB -0.278 29.466 29.762 -0.030 0.000 1.401 63 H HN 0.510 nan 8.280 nan 0.000 0.524 64 F N 2.204 122.147 119.950 -0.011 0.000 2.126 64 F HA -0.186 4.341 4.527 0.000 0.000 0.299 64 F C 1.799 177.542 175.800 -0.095 0.000 1.096 64 F CA 1.617 59.588 58.000 -0.048 0.000 1.255 64 F CB -0.316 38.651 39.000 -0.055 0.000 0.997 64 F HN 0.050 nan 8.300 nan 0.000 0.479 65 D N 0.157 120.476 120.400 -0.135 0.000 2.351 65 D HA -0.101 4.539 4.640 0.000 0.000 0.216 65 D C 1.602 177.746 176.300 -0.260 0.000 0.968 65 D CA 0.970 54.845 54.000 -0.209 0.000 0.899 65 D CB -0.227 40.538 40.800 -0.058 0.000 0.907 65 D HN 0.419 nan 8.370 nan 0.000 0.514 66 R N -0.092 120.229 120.500 -0.299 0.000 2.577 66 R HA 0.185 4.525 4.340 0.000 0.000 0.344 66 R C 1.272 177.359 176.300 -0.355 0.000 1.037 66 R CA -0.126 55.794 56.100 -0.300 0.000 1.102 66 R CB 0.615 30.738 30.300 -0.295 0.000 1.313 66 R HN 0.123 nan 8.270 nan 0.000 0.561 67 E N 0.856 120.820 120.200 -0.393 0.000 2.110 67 E HA -0.093 4.257 4.350 0.000 0.000 0.193 67 E C 0.262 176.686 176.600 -0.293 0.000 0.988 67 E CA 0.940 57.115 56.400 -0.374 0.000 0.804 67 E CB 0.230 29.712 29.700 -0.363 0.000 0.745 67 E HN 0.086 nan 8.360 nan 0.000 0.458 68 R N 1.231 121.608 120.500 -0.205 0.000 2.441 68 R HA 0.341 4.681 4.340 0.000 0.000 0.284 68 R C 0.484 176.778 176.300 -0.010 0.000 1.070 68 R CA -0.160 55.894 56.100 -0.076 0.000 1.047 68 R CB 0.487 30.739 30.300 -0.080 0.000 1.016 68 R HN 0.179 nan 8.270 nan 0.000 0.477 69 I N -1.114 119.508 120.570 0.086 0.000 2.957 69 I HA 0.595 4.765 4.170 0.000 0.000 0.310 69 I C -2.281 173.856 176.117 0.034 0.000 1.063 69 I CA -3.002 58.333 61.300 0.058 0.000 1.033 69 I CB 1.888 39.956 38.000 0.114 0.000 1.230 69 I HN 0.237 nan 8.210 nan 0.000 0.447 70 P HA 0.104 nan 4.420 nan 0.000 0.265 70 P C -0.926 176.392 177.300 0.029 0.000 1.193 70 P CA -0.073 63.028 63.100 0.002 0.000 0.765 70 P CB 0.433 32.109 31.700 -0.040 0.000 0.823 71 E N 2.588 122.820 120.200 0.053 0.000 2.371 71 E HA 0.206 4.556 4.350 0.000 0.000 0.257 71 E C -0.469 176.169 176.600 0.064 0.000 1.134 71 E CA -0.867 55.572 56.400 0.066 0.000 0.919 71 E CB 0.598 30.343 29.700 0.074 0.000 1.025 71 E HN 0.255 nan 8.360 nan 0.000 0.438 72 R N 0.655 121.199 120.500 0.074 0.000 2.585 72 R HA -0.030 4.310 4.340 0.000 0.000 0.275 72 R C 1.047 177.390 176.300 0.071 0.000 1.018 72 R CA 0.018 56.162 56.100 0.074 0.000 1.072 72 R CB 0.651 31.016 30.300 0.108 0.000 0.953 72 R HN 0.532 nan 8.270 nan 0.000 0.419 73 V N 3.802 123.747 119.914 0.052 0.000 2.469 73 V HA -0.130 3.990 4.120 0.000 0.000 0.251 73 V C 0.550 176.681 176.094 0.061 0.000 1.064 73 V CA 1.825 64.153 62.300 0.048 0.000 1.066 73 V CB 0.150 31.991 31.823 0.029 0.000 0.667 73 V HN 0.551 nan 8.190 nan 0.000 0.461 74 V N -4.565 115.418 119.914 0.114 0.000 3.114 74 V HA 0.580 4.700 4.120 0.000 0.000 0.308 74 V C 0.167 176.434 176.094 0.288 0.000 1.168 74 V CA -0.660 61.742 62.300 0.169 0.000 1.015 74 V CB 1.507 33.505 31.823 0.291 0.000 1.050 74 V HN 0.441 nan 8.190 nan 0.000 0.433 75 H N 0.464 119.593 119.070 0.098 0.000 2.862 75 H HA -0.220 4.336 4.556 0.000 0.000 0.290 75 H C 1.515 176.905 175.328 0.102 0.000 1.211 75 H CA 0.773 56.890 56.048 0.114 0.000 1.140 75 H CB -1.129 28.713 29.762 0.134 0.000 1.341 75 H HN 1.210 nan 8.280 nan 0.000 0.392 76 A N 0.544 123.459 122.820 0.159 0.000 1.933 76 A HA -0.102 4.218 4.320 0.000 0.000 0.218 76 A C 1.542 179.214 177.584 0.147 0.000 1.175 76 A CA 1.468 53.585 52.037 0.133 0.000 0.628 76 A CB 0.030 19.084 19.000 0.090 0.000 0.814 76 A HN 0.208 nan 8.150 nan 0.000 0.444 77 K N 0.271 120.754 120.400 0.138 0.000 2.262 77 K HA 0.516 4.836 4.320 0.000 0.000 0.282 77 K C 0.005 176.725 176.600 0.200 0.000 1.066 77 K CA 0.646 57.026 56.287 0.154 0.000 0.901 77 K CB 0.450 33.019 32.500 0.116 0.000 1.089 77 K HN 0.338 nan 8.250 nan 0.000 0.476 78 G N 1.227 110.174 108.800 0.245 0.000 2.663 78 G HA2 0.759 4.719 3.960 0.000 0.000 0.299 78 G HA3 0.759 4.719 3.960 0.000 0.000 0.299 78 G C -1.734 173.371 174.900 0.343 0.000 1.372 78 G CA -0.402 44.854 45.100 0.260 0.000 0.781 78 G HN 0.698 nan 8.290 nan 0.000 0.491 79 A N -1.561 121.424 122.820 0.275 0.000 2.498 79 A HA 0.983 5.303 4.320 0.000 0.000 0.298 79 A C -0.098 177.580 177.584 0.157 0.000 1.075 79 A CA 0.014 52.254 52.037 0.340 0.000 0.714 79 A CB 1.856 21.105 19.000 0.415 0.000 1.299 79 A HN 2.057 nan 8.150 nan 0.000 0.407 80 G N -0.934 107.942 108.800 0.126 0.000 2.574 80 G HA2 0.919 4.879 3.960 0.000 0.000 0.299 80 G HA3 0.919 4.879 3.960 0.000 0.000 0.299 80 G C -0.689 174.163 174.900 -0.080 0.000 1.298 80 G CA -0.016 45.023 45.100 -0.101 0.000 0.952 80 G HN 2.028 nan 8.290 nan 0.000 0.477 81 A N -0.443 122.157 122.820 -0.368 0.000 2.586 81 A HA 0.866 5.186 4.320 0.000 0.000 0.290 81 A C -1.940 175.235 177.584 -0.682 0.000 1.086 81 A CA -0.707 51.174 52.037 -0.259 0.000 0.665 81 A CB 1.012 20.023 19.000 0.018 0.000 1.279 81 A HN 0.753 nan 8.150 nan 0.000 0.423 82 F N -0.660 119.293 119.950 0.005 0.000 2.611 82 F HA 0.883 5.410 4.527 -0.000 0.000 0.324 82 F C 0.973 176.759 175.800 -0.023 0.000 1.061 82 F CA 0.465 58.463 58.000 -0.004 0.000 0.954 82 F CB 2.493 41.500 39.000 0.011 0.000 1.301 82 F HN 1.212 nan 8.300 nan 0.000 0.482 83 G N 0.052 108.955 108.800 0.171 0.000 2.586 83 G HA2 0.420 4.380 3.960 0.000 0.000 0.105 83 G HA3 0.420 4.380 3.960 0.000 0.000 0.105 83 G C -2.097 172.901 174.900 0.163 0.000 1.129 83 G CA -0.164 44.983 45.100 0.078 0.000 1.127 83 G HN 0.898 nan 8.290 nan 0.000 0.532 84 Y N -1.467 118.861 120.300 0.047 0.000 2.638 84 Y HA 0.822 5.372 4.550 0.000 0.000 0.335 84 Y C -1.713 174.246 175.900 0.099 0.000 1.155 84 Y CA -2.209 55.930 58.100 0.065 0.000 1.046 84 Y CB 1.543 40.031 38.460 0.046 0.000 1.303 84 Y HN 0.840 nan 8.280 nan 0.000 0.460 85 F N 2.032 122.093 119.950 0.184 0.000 2.482 85 F HA 0.634 5.161 4.527 -0.000 0.000 0.331 85 F C -0.819 175.141 175.800 0.267 0.000 1.115 85 F CA -0.741 57.337 58.000 0.129 0.000 0.955 85 F CB 1.704 40.797 39.000 0.155 0.000 1.136 85 F HN 0.765 nan 8.300 nan 0.000 0.452 86 E N 5.462 125.323 120.200 -0.565 0.000 2.199 86 E HA 0.481 4.831 4.350 0.000 0.000 0.265 86 E C -1.612 174.540 176.600 -0.746 0.000 0.882 86 E CA -0.899 55.237 56.400 -0.440 0.000 0.759 86 E CB 1.957 31.654 29.700 -0.005 0.000 1.148 86 E HN 0.565 nan 8.360 nan 0.000 0.412 87 V N 4.179 123.777 119.914 -0.526 0.000 2.508 87 V HA 0.064 4.184 4.120 0.000 0.000 0.281 87 V C 1.250 177.290 176.094 -0.089 0.000 1.041 87 V CA 0.737 62.892 62.300 -0.242 0.000 1.016 87 V CB 1.014 32.817 31.823 -0.034 0.000 0.984 87 V HN 0.960 nan 8.190 nan 0.000 0.478 88 T N 0.526 115.091 114.554 0.019 0.000 2.969 88 T HA 0.248 4.598 4.350 0.000 0.000 0.250 88 T C 0.395 175.012 174.700 -0.139 0.000 1.021 88 T CA 0.130 62.229 62.100 -0.002 0.000 1.003 88 T CB 0.111 69.040 68.868 0.101 0.000 1.040 88 T HN 0.652 nan 8.240 nan 0.000 0.492 89 H N 0.341 119.445 119.070 0.057 0.000 2.865 89 H HA 0.648 5.204 4.556 -0.000 0.000 0.372 89 H C -1.488 173.887 175.328 0.080 0.000 1.173 89 H CA -0.997 55.093 56.048 0.070 0.000 1.147 89 H CB 1.386 31.198 29.762 0.082 0.000 1.805 89 H HN -0.010 nan 8.280 nan 0.000 0.553 90 D N 1.948 122.457 120.400 0.182 0.000 2.347 90 D HA 0.117 4.757 4.640 0.000 0.000 0.235 90 D C 0.375 176.737 176.300 0.104 0.000 1.149 90 D CA -0.260 53.812 54.000 0.120 0.000 0.850 90 D CB 0.403 41.248 40.800 0.075 0.000 1.061 90 D HN 0.630 nan 8.370 nan 0.000 0.487 91 I N 0.850 121.472 120.570 0.086 0.000 3.833 91 I HA 0.166 4.336 4.170 0.000 0.000 0.328 91 I C 1.376 177.509 176.117 0.028 0.000 1.554 91 I CA -0.456 60.890 61.300 0.077 0.000 1.116 91 I CB 0.283 38.340 38.000 0.094 0.000 1.182 91 I HN 0.131 nan 8.210 nan 0.000 0.459 92 T N -0.856 113.711 114.554 0.021 0.000 2.977 92 T HA -0.160 4.190 4.350 0.000 0.000 0.271 92 T C 1.653 176.327 174.700 -0.044 0.000 1.105 92 T CA 1.545 63.661 62.100 0.027 0.000 1.116 92 T CB -0.433 68.460 68.868 0.042 0.000 0.878 92 T HN 0.720 nan 8.240 nan 0.000 0.509 93 K N -0.016 120.280 120.400 -0.173 0.000 2.283 93 K HA -0.055 4.265 4.320 0.000 0.000 0.202 93 K C 1.455 177.896 176.600 -0.264 0.000 1.048 93 K CA 1.006 57.127 56.287 -0.276 0.000 0.948 93 K CB -0.422 31.814 32.500 -0.440 0.000 0.742 93 K HN 0.528 nan 8.250 nan 0.000 0.458 94 Y N 0.353 120.648 120.300 -0.007 0.000 2.464 94 Y HA 0.183 4.733 4.550 0.000 0.000 0.288 94 Y C 1.073 176.964 175.900 -0.014 0.000 1.133 94 Y CA -0.450 57.640 58.100 -0.017 0.000 1.223 94 Y CB 0.937 39.383 38.460 -0.023 0.000 1.187 94 Y HN -0.025 nan 8.280 nan 0.000 0.539 95 S N 0.299 116.094 115.700 0.158 0.000 2.538 95 S HA 0.260 4.730 4.470 0.000 0.000 0.288 95 S C 0.060 174.743 174.600 0.139 0.000 1.108 95 S CA -0.908 57.376 58.200 0.141 0.000 0.971 95 S CB 1.059 64.382 63.200 0.204 0.000 1.041 95 S HN 0.377 nan 8.310 nan 0.000 0.483 96 K N 2.735 123.186 120.400 0.085 0.000 2.404 96 K HA 0.455 4.775 4.320 0.000 0.000 0.194 96 K C 0.612 177.232 176.600 0.033 0.000 1.023 96 K CA -0.050 56.271 56.287 0.056 0.000 1.094 96 K CB 0.078 32.590 32.500 0.021 0.000 0.841 96 K HN 0.499 nan 8.250 nan 0.000 0.523 97 A N 2.305 125.144 122.820 0.031 0.000 2.567 97 A HA -0.001 4.319 4.320 0.000 0.000 0.240 97 A C 0.649 178.140 177.584 -0.155 0.000 1.053 97 A CA -0.065 51.885 52.037 -0.144 0.000 0.755 97 A CB 0.232 19.007 19.000 -0.376 0.000 0.978 97 A HN 0.397 nan 8.150 nan 0.000 0.507 98 K N 2.077 122.374 120.400 -0.172 0.000 2.211 98 K HA -0.133 4.188 4.320 0.000 0.000 0.204 98 K C 1.660 178.159 176.600 -0.168 0.000 1.047 98 K CA 1.330 57.545 56.287 -0.120 0.000 0.935 98 K CB -0.249 32.195 32.500 -0.094 0.000 0.728 98 K HN 0.574 nan 8.250 nan 0.000 0.452 99 V N 0.648 120.346 119.914 -0.359 0.000 2.720 99 V HA -0.186 3.934 4.120 0.000 0.000 0.256 99 V C 0.863 176.809 176.094 -0.245 0.000 1.082 99 V CA 1.630 63.694 62.300 -0.393 0.000 1.101 99 V CB -0.277 31.111 31.823 -0.724 0.000 0.693 99 V HN 0.180 nan 8.190 nan 0.000 0.479 100 F N 0.404 120.348 119.950 -0.010 0.000 2.682 100 F HA 0.243 4.770 4.527 -0.000 0.000 0.308 100 F C 2.032 177.840 175.800 0.013 0.000 1.093 100 F CA -0.030 58.000 58.000 0.049 0.000 1.244 100 F CB -0.562 38.468 39.000 0.051 0.000 1.052 100 F HN 0.347 nan 8.300 nan 0.000 0.573 101 E N 1.636 121.909 120.200 0.122 0.000 2.187 101 E HA -0.235 4.115 4.350 0.000 0.000 0.199 101 E C -0.098 176.603 176.600 0.168 0.000 1.004 101 E CA 1.914 58.384 56.400 0.117 0.000 0.813 101 E CB -0.777 28.983 29.700 0.100 0.000 0.736 101 E HN 0.615 nan 8.360 nan 0.000 0.468 102 H N -2.343 116.781 119.070 0.090 0.000 3.064 102 H HA 0.443 4.999 4.556 0.000 0.000 0.352 102 H C -0.944 174.415 175.328 0.053 0.000 1.260 102 H CA -1.042 55.041 56.048 0.059 0.000 1.160 102 H CB 0.362 30.141 29.762 0.030 0.000 1.879 102 H HN -0.041 nan 8.280 nan 0.000 0.544 103 I N 2.307 122.983 120.570 0.177 0.000 2.683 103 I HA 0.233 4.403 4.170 0.000 0.000 0.286 103 I C 1.336 177.536 176.117 0.139 0.000 1.175 103 I CA 1.712 63.066 61.300 0.089 0.000 1.429 103 I CB 0.501 38.528 38.000 0.044 0.000 1.371 103 I HN 1.137 nan 8.210 nan 0.000 0.569 104 G N 4.745 113.558 108.800 0.021 0.000 2.213 104 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 104 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 104 G C 0.454 175.336 174.900 -0.031 0.000 0.991 104 G CA -0.174 44.942 45.100 0.026 0.000 0.629 104 G HN 0.616 nan 8.290 nan 0.000 0.517 105 K N 1.503 121.771 120.400 -0.221 0.000 2.416 105 K HA 0.362 4.682 4.320 0.000 0.000 0.283 105 K C 0.043 176.550 176.600 -0.154 0.000 1.037 105 K CA 0.230 56.318 56.287 -0.331 0.000 0.995 105 K CB 0.139 32.197 32.500 -0.736 0.000 0.938 105 K HN 0.254 nan 8.250 nan 0.000 0.475 106 K N 2.754 123.107 120.400 -0.078 0.000 2.206 106 K HA 0.258 4.578 4.320 0.000 0.000 0.264 106 K C -0.981 175.661 176.600 0.070 0.000 0.967 106 K CA -0.661 55.613 56.287 -0.022 0.000 0.844 106 K CB 2.073 34.491 32.500 -0.137 0.000 1.099 106 K HN 0.492 nan 8.250 nan 0.000 0.441 107 T N 4.059 118.736 114.554 0.206 0.000 2.848 107 T HA 0.327 4.677 4.350 0.000 0.000 0.285 107 T C -2.659 172.207 174.700 0.276 0.000 0.995 107 T CA -1.804 60.435 62.100 0.233 0.000 0.970 107 T CB 1.774 70.830 68.868 0.313 0.000 0.976 107 T HN 0.244 nan 8.240 nan 0.000 0.441 108 P HA 0.327 nan 4.420 nan 0.000 0.268 108 P C -0.587 176.911 177.300 0.331 0.000 1.205 108 P CA -0.344 62.930 63.100 0.290 0.000 0.771 108 P CB 0.303 32.166 31.700 0.271 0.000 0.858 109 I N -1.014 119.693 120.570 0.228 0.000 2.934 109 I HA 0.922 5.092 4.170 0.000 0.000 0.306 109 I C -1.302 174.896 176.117 0.135 0.000 1.110 109 I CA -1.547 59.750 61.300 -0.005 0.000 1.019 109 I CB 2.639 40.399 38.000 -0.399 0.000 1.227 109 I HN 0.237 nan 8.210 nan 0.000 0.434 110 A N 3.771 126.566 122.820 -0.041 0.000 2.393 110 A HA 0.859 5.179 4.320 0.000 0.000 0.306 110 A C -1.186 176.218 177.584 -0.300 0.000 1.050 110 A CA -0.607 51.348 52.037 -0.136 0.000 0.724 110 A CB 1.854 20.939 19.000 0.142 0.000 1.248 110 A HN 0.580 nan 8.150 nan 0.000 0.424 111 V N 1.725 121.344 119.914 -0.491 0.000 2.789 111 V HA 0.694 4.814 4.120 0.000 0.000 0.311 111 V C -0.197 175.573 176.094 -0.540 0.000 1.073 111 V CA -0.664 61.327 62.300 -0.515 0.000 0.921 111 V CB 2.139 33.559 31.823 -0.672 0.000 1.009 111 V HN 0.971 nan 8.190 nan 0.000 0.426 112 R N 2.628 122.796 120.500 -0.553 0.000 2.532 112 R HA 0.646 4.986 4.340 0.000 0.000 0.297 112 R C -1.873 174.081 176.300 -0.577 0.000 0.984 112 R CA -0.405 55.445 56.100 -0.417 0.000 0.884 112 R CB 1.438 31.718 30.300 -0.034 0.000 1.182 112 R HN 0.570 nan 8.270 nan 0.000 0.442 113 F N 1.747 121.492 119.950 -0.340 0.000 2.432 113 F HA 0.596 5.123 4.527 0.000 0.000 0.329 113 F C 0.429 176.072 175.800 -0.262 0.000 1.076 113 F CA -0.224 57.480 58.000 -0.493 0.000 1.018 113 F CB 2.235 40.506 39.000 -1.215 0.000 1.201 113 F HN 0.652 nan 8.300 nan 0.000 0.489 114 S N -1.069 114.717 115.700 0.142 0.000 2.615 114 S HA 0.549 5.019 4.470 0.000 0.000 0.268 114 S C -0.696 174.058 174.600 0.257 0.000 1.146 114 S CA -0.871 57.472 58.200 0.239 0.000 0.818 114 S CB 1.147 64.526 63.200 0.297 0.000 1.111 114 S HN 0.727 nan 8.310 nan 0.000 0.465 115 T N -1.200 113.458 114.554 0.173 0.000 2.924 115 T HA 0.739 5.089 4.350 0.000 0.000 0.301 115 T C 0.861 175.482 174.700 -0.132 0.000 1.120 115 T CA 0.059 62.201 62.100 0.069 0.000 0.940 115 T CB 0.205 69.107 68.868 0.058 0.000 1.591 115 T HN 0.771 nan 8.240 nan 0.000 0.578 116 V N -0.417 119.384 119.914 -0.189 0.000 3.054 116 V HA 0.354 4.474 4.120 0.000 0.000 0.227 116 V C 2.765 178.747 176.094 -0.185 0.000 1.252 116 V CA 0.628 62.715 62.300 -0.356 0.000 1.279 116 V CB -0.893 30.773 31.823 -0.262 0.000 1.118 116 V HN 0.984 nan 8.190 nan 0.000 0.504 117 A N 0.694 123.420 122.820 -0.158 0.000 1.930 117 A HA 0.290 4.610 4.320 0.000 0.000 0.215 117 A C 1.608 179.124 177.584 -0.114 0.000 1.176 117 A CA 1.134 53.071 52.037 -0.168 0.000 0.632 117 A CB -1.000 17.870 19.000 -0.216 0.000 0.819 117 A HN 0.588 nan 8.150 nan 0.000 0.445 118 G N 0.272 109.026 108.800 -0.077 0.000 2.491 118 G HA2 0.403 4.363 3.960 0.000 0.000 0.238 118 G HA3 0.403 4.363 3.960 0.000 0.000 0.238 118 G C -0.240 174.650 174.900 -0.016 0.000 1.277 118 G CA -0.232 44.841 45.100 -0.045 0.000 0.851 118 G HN 0.462 nan 8.290 nan 0.000 0.573 119 E N 0.503 120.696 120.200 -0.011 0.000 2.385 119 E HA 0.255 4.605 4.350 0.000 0.000 0.254 119 E C 1.771 178.395 176.600 0.039 0.000 1.228 119 E CA -0.175 56.234 56.400 0.016 0.000 0.956 119 E CB 0.470 30.178 29.700 0.014 0.000 1.116 119 E HN 0.294 nan 8.360 nan 0.000 0.507 120 S N -0.174 115.559 115.700 0.056 0.000 2.423 120 S HA -0.139 4.331 4.470 0.000 0.000 0.238 120 S C 1.413 176.045 174.600 0.054 0.000 1.028 120 S CA 1.377 59.619 58.200 0.071 0.000 1.000 120 S CB -0.311 62.937 63.200 0.079 0.000 0.797 120 S HN 0.640 nan 8.310 nan 0.000 0.487 121 G N 1.318 110.141 108.800 0.039 0.000 3.814 121 G HA2 0.392 4.352 3.960 0.000 0.000 0.293 121 G HA3 0.392 4.352 3.960 0.000 0.000 0.293 121 G C 0.079 174.993 174.900 0.025 0.000 1.243 121 G CA -0.176 44.941 45.100 0.029 0.000 1.053 121 G HN 0.485 nan 8.290 nan 0.000 0.562 122 S N -0.659 115.058 115.700 0.029 0.000 2.747 122 S HA 0.826 5.296 4.470 0.000 0.000 0.300 122 S C 0.227 174.846 174.600 0.032 0.000 1.121 122 S CA -0.392 57.821 58.200 0.021 0.000 0.995 122 S CB 2.025 65.231 63.200 0.011 0.000 1.113 122 S HN 0.592 nan 8.310 nan 0.000 0.547 123 A N 0.455 123.290 122.820 0.025 0.000 2.340 123 A HA 0.450 4.770 4.320 0.000 0.000 0.268 123 A C 0.441 178.053 177.584 0.046 0.000 1.100 123 A CA -0.545 51.511 52.037 0.032 0.000 0.803 123 A CB -0.136 18.872 19.000 0.014 0.000 1.043 123 A HN 0.860 nan 8.150 nan 0.000 0.488 124 D N 0.516 120.957 120.400 0.068 0.000 2.137 124 D HA -0.050 4.590 4.640 0.000 0.000 0.202 124 D C 1.369 177.701 176.300 0.054 0.000 0.970 124 D CA 2.149 56.204 54.000 0.091 0.000 0.837 124 D CB -0.210 40.666 40.800 0.127 0.000 0.981 124 D HN 0.665 nan 8.370 nan 0.000 0.475 125 T N 0.018 114.578 114.554 0.009 0.000 4.058 125 T HA 0.379 4.729 4.350 0.000 0.000 0.252 125 T C 0.272 174.945 174.700 -0.044 0.000 1.264 125 T CA -0.607 61.464 62.100 -0.049 0.000 1.094 125 T CB -0.869 67.899 68.868 -0.167 0.000 1.316 125 T HN -0.064 nan 8.240 nan 0.000 0.872 126 V N -0.946 118.955 119.914 -0.022 0.000 3.001 126 V HA 0.657 4.777 4.120 0.000 0.000 0.314 126 V C 0.078 176.146 176.094 -0.044 0.000 1.099 126 V CA -1.913 60.368 62.300 -0.032 0.000 0.989 126 V CB 1.841 33.649 31.823 -0.025 0.000 1.040 126 V HN 0.570 nan 8.190 nan 0.000 0.434 127 R N 1.740 122.194 120.500 -0.076 0.000 2.401 127 R HA 0.490 4.830 4.340 0.000 0.000 0.299 127 R C -1.007 175.226 176.300 -0.111 0.000 1.064 127 R CA 0.511 56.535 56.100 -0.128 0.000 1.000 127 R CB -0.015 30.150 30.300 -0.225 0.000 0.973 127 R HN 1.020 nan 8.270 nan 0.000 0.438 128 D N 3.351 123.713 120.400 -0.064 0.000 2.912 128 D HA 0.215 4.855 4.640 0.000 0.000 0.263 128 D C -2.842 173.504 176.300 0.077 0.000 1.152 128 D CA -0.973 53.029 54.000 0.004 0.000 0.728 128 D CB 1.635 42.430 40.800 -0.008 0.000 1.337 128 D HN 0.231 nan 8.370 nan 0.000 0.435 129 P HA 0.418 nan 4.420 nan 0.000 0.275 129 P C -0.775 176.654 177.300 0.214 0.000 1.266 129 P CA -0.442 62.798 63.100 0.232 0.000 0.793 129 P CB 0.534 32.447 31.700 0.355 0.000 1.074 130 R N 0.250 120.918 120.500 0.280 0.000 2.561 130 R HA 0.529 4.869 4.340 0.000 0.000 0.297 130 R C 0.072 176.604 176.300 0.386 0.000 0.969 130 R CA -0.649 55.633 56.100 0.303 0.000 0.879 130 R CB 1.628 32.109 30.300 0.301 0.000 1.178 130 R HN 0.624 nan 8.270 nan 0.000 0.445 131 G N 1.450 110.516 108.800 0.442 0.000 2.467 131 G HA2 0.385 4.345 3.960 0.000 0.000 0.257 131 G HA3 0.385 4.345 3.960 0.000 0.000 0.257 131 G C -0.987 174.072 174.900 0.265 0.000 1.227 131 G CA 0.027 45.354 45.100 0.379 0.000 0.835 131 G HN 0.391 nan 8.290 nan 0.000 0.556 132 F N 2.312 122.230 119.950 -0.054 0.000 2.971 132 F HA 0.591 5.119 4.527 0.000 0.000 0.373 132 F C 0.047 175.623 175.800 -0.374 0.000 1.288 132 F CA -1.866 56.027 58.000 -0.178 0.000 1.204 132 F CB 0.574 39.586 39.000 0.019 0.000 1.852 132 F HN 0.659 nan 8.300 nan 0.000 0.624 133 A N 3.280 125.862 122.820 -0.396 0.000 2.309 133 A HA 0.782 5.102 4.320 0.000 0.000 0.298 133 A C -1.150 175.863 177.584 -0.951 0.000 1.165 133 A CA -0.435 51.065 52.037 -0.894 0.000 0.821 133 A CB 0.992 18.976 19.000 -1.694 0.000 1.102 133 A HN 0.335 nan 8.150 nan 0.000 0.500 134 V N 2.759 122.190 119.914 -0.805 0.000 2.531 134 V HA 0.422 4.542 4.120 0.000 0.000 0.301 134 V C -0.026 175.727 176.094 -0.567 0.000 1.034 134 V CA -0.725 61.134 62.300 -0.734 0.000 0.865 134 V CB 1.612 32.821 31.823 -1.024 0.000 0.995 134 V HN 0.919 nan 8.190 nan 0.000 0.424 135 K N 4.323 124.496 120.400 -0.380 0.000 2.293 135 K HA 0.573 4.893 4.320 0.000 0.000 0.267 135 K C -1.605 174.608 176.600 -0.645 0.000 1.010 135 K CA -0.458 55.595 56.287 -0.390 0.000 0.875 135 K CB 0.727 32.986 32.500 -0.401 0.000 1.106 135 K HN 0.477 nan 8.250 nan 0.000 0.450 136 F N 4.185 123.815 119.950 -0.533 0.000 2.391 136 F HA 0.255 4.782 4.527 0.000 0.000 0.359 136 F C -0.419 175.197 175.800 -0.306 0.000 1.122 136 F CA -0.642 57.140 58.000 -0.362 0.000 1.120 136 F CB 0.681 39.500 39.000 -0.301 0.000 1.142 136 F HN 0.419 nan 8.300 nan 0.000 0.483 137 Y N 1.787 122.096 120.300 0.014 0.000 2.636 137 Y HA 0.243 4.793 4.550 -0.000 0.000 0.341 137 Y C 1.027 176.845 175.900 -0.137 0.000 1.169 137 Y CA -0.803 57.216 58.100 -0.134 0.000 1.498 137 Y CB -0.202 38.050 38.460 -0.347 0.000 1.362 137 Y HN 0.563 nan 8.280 nan 0.000 0.494 138 T N -2.327 112.241 114.554 0.024 0.000 2.881 138 T HA 0.216 4.566 4.350 0.000 0.000 0.278 138 T C 0.984 175.648 174.700 -0.060 0.000 0.982 138 T CA -0.726 61.359 62.100 -0.024 0.000 0.989 138 T CB 1.198 70.028 68.868 -0.063 0.000 1.058 138 T HN 0.516 nan 8.240 nan 0.000 0.529 139 E N 0.013 120.176 120.200 -0.063 0.000 2.268 139 E HA 0.002 4.352 4.350 0.000 0.000 0.195 139 E C 0.653 177.217 176.600 -0.060 0.000 0.995 139 E CA 0.725 57.089 56.400 -0.060 0.000 0.836 139 E CB -0.028 29.645 29.700 -0.045 0.000 0.763 139 E HN 0.568 nan 8.360 nan 0.000 0.491 140 D N 0.118 120.476 120.400 -0.070 0.000 2.460 140 D HA 0.254 4.894 4.640 0.000 0.000 0.229 140 D C 0.351 176.614 176.300 -0.062 0.000 1.170 140 D CA 0.590 54.548 54.000 -0.071 0.000 0.827 140 D CB 0.098 40.842 40.800 -0.094 0.000 0.973 140 D HN 0.182 nan 8.370 nan 0.000 0.496 141 G N 0.672 109.441 108.800 -0.052 0.000 2.728 141 G HA2 -0.235 3.725 3.960 0.000 0.000 0.294 141 G HA3 -0.235 3.725 3.960 0.000 0.000 0.294 141 G C -0.330 174.555 174.900 -0.025 0.000 1.342 141 G CA -1.015 44.063 45.100 -0.037 0.000 0.866 141 G HN 0.177 nan 8.290 nan 0.000 0.534 142 N N -0.433 118.255 118.700 -0.019 0.000 2.530 142 N HA 0.470 5.210 4.740 0.000 0.000 0.273 142 N C -0.646 174.894 175.510 0.050 0.000 1.173 142 N CA -0.009 53.021 53.050 -0.033 0.000 0.967 142 N CB 1.097 39.522 38.487 -0.102 0.000 1.109 142 N HN 0.679 nan 8.380 nan 0.000 0.453 143 W N 2.769 123.973 121.300 -0.161 0.000 2.362 143 W HA 0.352 5.012 4.660 0.000 0.000 0.316 143 W C -1.401 175.064 176.519 -0.089 0.000 1.024 143 W CA -0.961 56.271 57.345 -0.189 0.000 1.270 143 W CB 0.530 29.763 29.460 -0.378 0.000 1.273 143 W HN 0.317 nan 8.180 nan 0.000 0.424 144 D N 6.100 126.430 120.400 -0.116 0.000 2.392 144 D HA 0.164 4.804 4.640 0.000 0.000 0.228 144 D C -0.841 175.202 176.300 -0.429 0.000 1.074 144 D CA -0.359 53.502 54.000 -0.230 0.000 0.838 144 D CB 1.773 42.565 40.800 -0.014 0.000 1.067 144 D HN 0.346 nan 8.370 nan 0.000 0.511 145 L N 4.281 125.095 121.223 -0.683 0.000 2.314 145 L HA 0.214 4.554 4.340 0.000 0.000 0.275 145 L C -0.752 175.860 176.870 -0.430 0.000 1.068 145 L CA -0.634 53.823 54.840 -0.639 0.000 0.894 145 L CB 0.907 42.409 42.059 -0.928 0.000 1.275 145 L HN 0.066 nan 8.230 nan 0.000 0.432 146 V N 5.631 125.370 119.914 -0.291 0.000 2.223 146 V HA 0.466 4.586 4.120 0.000 0.000 0.249 146 V C 1.186 177.187 176.094 -0.154 0.000 1.233 146 V CA 0.016 62.135 62.300 -0.301 0.000 1.131 146 V CB -0.539 31.098 31.823 -0.310 0.000 1.298 146 V HN 0.796 nan 8.190 nan 0.000 0.498 147 G N 2.778 111.499 108.800 -0.132 0.000 2.531 147 G HA2 0.537 4.497 3.960 0.000 0.000 0.313 147 G HA3 0.537 4.497 3.960 0.000 0.000 0.313 147 G C -0.531 174.391 174.900 0.036 0.000 1.238 147 G CA -0.548 44.540 45.100 -0.021 0.000 0.994 147 G HN 0.496 nan 8.290 nan 0.000 0.493 148 N N -1.029 117.724 118.700 0.089 0.000 2.629 148 N HA 0.207 4.947 4.740 0.000 0.000 0.279 148 N C 0.329 175.993 175.510 0.256 0.000 1.344 148 N CA -0.763 52.416 53.050 0.215 0.000 0.789 148 N CB 1.490 40.121 38.487 0.239 0.000 1.508 148 N HN 0.519 nan 8.380 nan 0.000 0.516 149 N N -1.053 117.852 118.700 0.342 0.000 2.362 149 N HA -0.006 4.734 4.740 0.000 0.000 0.211 149 N C -0.481 175.291 175.510 0.437 0.000 1.170 149 N CA 0.060 53.366 53.050 0.427 0.000 0.828 149 N CB 0.012 38.746 38.487 0.413 0.000 1.034 149 N HN 0.383 nan 8.380 nan 0.000 0.475 150 T N -0.106 114.537 114.554 0.148 0.000 2.912 150 T HA 0.370 4.720 4.350 0.000 0.000 0.299 150 T C -2.487 171.729 174.700 -0.807 0.000 1.052 150 T CA -1.681 60.143 62.100 -0.460 0.000 0.996 150 T CB 2.248 70.935 68.868 -0.302 0.000 1.070 150 T HN -0.165 nan 8.240 nan 0.000 0.465 151 P HA 0.191 nan 4.420 nan 0.000 0.236 151 P C 0.489 177.420 177.300 -0.616 0.000 1.177 151 P CA 0.288 62.780 63.100 -1.015 0.000 0.773 151 P CB -0.072 31.007 31.700 -1.035 0.000 0.878 152 I N -5.751 114.459 120.570 -0.600 0.000 3.445 152 I HA 0.683 4.853 4.170 0.000 0.000 0.303 152 I C -0.925 175.036 176.117 -0.260 0.000 1.129 152 I CA -1.638 59.398 61.300 -0.439 0.000 0.989 152 I CB 1.767 39.418 38.000 -0.582 0.000 1.314 152 I HN -0.297 nan 8.210 nan 0.000 0.488 153 F N -0.600 119.118 119.950 -0.388 0.000 2.664 153 F HA 0.488 5.015 4.527 -0.000 0.000 0.317 153 F C -0.125 175.473 175.800 -0.337 0.000 1.108 153 F CA -0.728 57.079 58.000 -0.321 0.000 0.957 153 F CB 1.938 40.889 39.000 -0.081 0.000 1.365 153 F HN 0.407 nan 8.300 nan 0.000 0.475 154 F N 2.206 121.685 119.950 -0.785 0.000 2.293 154 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 154 F C 0.693 176.356 175.800 -0.227 0.000 1.086 154 F CA 0.832 58.476 58.000 -0.594 0.000 1.375 154 F CB -0.300 38.076 39.000 -1.040 0.000 1.045 154 F HN 0.116 nan 8.300 nan 0.000 0.516 155 I N -1.974 118.734 120.570 0.230 0.000 3.042 155 I HA 0.486 4.656 4.170 0.000 0.000 0.310 155 I C 0.586 176.859 176.117 0.259 0.000 1.117 155 I CA -1.135 60.316 61.300 0.253 0.000 1.003 155 I CB 2.357 40.560 38.000 0.338 0.000 1.228 155 I HN -0.057 nan 8.210 nan 0.000 0.443 156 R N 0.283 120.892 120.500 0.181 0.000 2.476 156 R HA 0.389 4.729 4.340 0.000 0.000 0.276 156 R C -0.644 175.740 176.300 0.141 0.000 0.941 156 R CA -0.280 55.907 56.100 0.146 0.000 1.088 156 R CB 0.412 30.772 30.300 0.100 0.000 1.216 156 R HN 0.726 nan 8.270 nan 0.000 0.533 157 D N 1.442 121.942 120.400 0.166 0.000 2.863 157 D HA 0.185 4.825 4.640 0.000 0.000 0.245 157 D C -1.958 174.452 176.300 0.183 0.000 1.211 157 D CA -2.167 51.920 54.000 0.145 0.000 0.888 157 D CB 2.691 43.568 40.800 0.129 0.000 1.483 157 D HN -0.171 nan 8.370 nan 0.000 0.533 158 P HA -0.076 nan 4.420 nan 0.000 0.222 158 P C 1.731 179.149 177.300 0.197 0.000 1.147 158 P CA 0.357 63.554 63.100 0.161 0.000 0.790 158 P CB 0.638 32.383 31.700 0.075 0.000 0.780 159 I N -1.035 119.627 120.570 0.153 0.000 2.756 159 I HA -0.148 4.022 4.170 0.000 0.000 0.262 159 I C 1.717 177.934 176.117 0.168 0.000 1.225 159 I CA 0.774 62.154 61.300 0.134 0.000 1.472 159 I CB -0.053 38.002 38.000 0.091 0.000 1.094 159 I HN -0.150 nan 8.210 nan 0.000 0.454 160 L N -0.947 120.415 121.223 0.233 0.000 2.567 160 L HA 0.015 4.355 4.340 0.000 0.000 0.225 160 L C 1.731 178.777 176.870 0.292 0.000 1.119 160 L CA 0.313 55.324 54.840 0.285 0.000 0.871 160 L CB -0.356 41.928 42.059 0.375 0.000 1.036 160 L HN 0.153 nan 8.230 nan 0.000 0.459 161 F N 1.934 121.986 119.950 0.169 0.000 2.069 161 F HA -0.152 4.375 4.527 0.000 0.000 0.298 161 F C -0.438 175.378 175.800 0.027 0.000 1.113 161 F CA 1.729 59.839 58.000 0.183 0.000 1.214 161 F CB -0.954 38.141 39.000 0.159 0.000 0.978 161 F HN 0.103 nan 8.300 nan 0.000 0.474 162 P HA -0.151 nan 4.420 nan 0.000 0.215 162 P C 1.833 178.740 177.300 -0.654 0.000 1.153 162 P CA 2.186 65.070 63.100 -0.359 0.000 0.853 162 P CB -0.048 31.508 31.700 -0.240 0.000 0.788 163 S N -1.322 114.138 115.700 -0.400 0.000 2.356 163 S HA -0.167 4.303 4.470 0.000 0.000 0.223 163 S C 1.642 175.829 174.600 -0.689 0.000 1.032 163 S CA 1.072 59.040 58.200 -0.386 0.000 1.005 163 S CB -1.219 61.939 63.200 -0.071 0.000 0.867 163 S HN 0.182 nan 8.310 nan 0.000 0.449 164 F N 2.262 121.629 119.950 -0.972 0.000 2.069 164 F HA -0.173 4.354 4.527 0.000 0.000 0.298 164 F C 1.897 177.178 175.800 -0.866 0.000 1.113 164 F CA 1.300 58.529 58.000 -1.284 0.000 1.214 164 F CB -0.153 38.429 39.000 -0.698 0.000 0.978 164 F HN 0.093 nan 8.300 nan 0.000 0.474 165 I N 0.636 120.565 120.570 -1.070 0.000 2.208 165 I HA -0.318 3.852 4.170 0.000 0.000 0.245 165 I C 2.402 178.166 176.117 -0.587 0.000 1.097 165 I CA 1.745 62.474 61.300 -0.952 0.000 1.363 165 I CB -1.867 35.683 38.000 -0.750 0.000 1.051 165 I HN 0.366 nan 8.210 nan 0.000 0.413 166 H N 0.514 119.256 119.070 -0.547 0.000 2.319 166 H HA -0.148 4.409 4.556 0.000 0.000 0.299 166 H C 2.468 177.533 175.328 -0.438 0.000 1.092 166 H CA 1.622 57.434 56.048 -0.394 0.000 1.302 166 H CB 0.154 29.747 29.762 -0.281 0.000 1.373 166 H HN 0.386 nan 8.280 nan 0.000 0.497 167 S N 0.506 115.948 115.700 -0.430 0.000 2.442 167 S HA -0.140 4.330 4.470 0.000 0.000 0.236 167 S C 1.820 176.090 174.600 -0.550 0.000 1.007 167 S CA 0.869 58.792 58.200 -0.462 0.000 0.965 167 S CB 0.044 62.918 63.200 -0.543 0.000 0.773 167 S HN 0.371 nan 8.310 nan 0.000 0.504 168 Q N 0.727 120.103 119.800 -0.708 0.000 2.398 168 Q HA 0.301 4.641 4.340 0.000 0.000 0.204 168 Q C 0.775 176.513 176.000 -0.436 0.000 0.932 168 Q CA 0.575 55.975 55.803 -0.671 0.000 0.916 168 Q CB 0.174 28.365 28.738 -0.912 0.000 1.024 168 Q HN 0.654 nan 8.270 nan 0.000 0.504 169 K N 0.200 120.377 120.400 -0.372 0.000 2.580 169 K HA 0.366 4.686 4.320 0.000 0.000 0.287 169 K C 0.133 176.583 176.600 -0.250 0.000 1.005 169 K CA -0.704 55.414 56.287 -0.281 0.000 1.200 169 K CB 0.602 32.954 32.500 -0.247 0.000 1.568 169 K HN -0.131 nan 8.250 nan 0.000 0.685 170 R N 1.775 122.122 120.500 -0.256 0.000 2.490 170 R HA 0.103 4.443 4.340 0.000 0.000 0.278 170 R C 0.122 176.310 176.300 -0.186 0.000 1.069 170 R CA -0.581 55.365 56.100 -0.256 0.000 1.080 170 R CB 0.314 30.352 30.300 -0.436 0.000 1.030 170 R HN 0.474 nan 8.270 nan 0.000 0.491 171 N N 3.845 122.465 118.700 -0.134 0.000 2.454 171 N HA -0.032 4.708 4.740 0.000 0.000 0.260 171 N C -1.499 173.976 175.510 -0.059 0.000 1.218 171 N CA -1.062 51.935 53.050 -0.088 0.000 0.904 171 N CB 0.943 39.397 38.487 -0.055 0.000 1.065 171 N HN 0.381 nan 8.380 nan 0.000 0.462 172 P HA -0.165 nan 4.420 nan 0.000 0.222 172 P C 0.839 178.132 177.300 -0.012 0.000 1.147 172 P CA 1.385 64.454 63.100 -0.051 0.000 0.790 172 P CB 0.430 32.082 31.700 -0.080 0.000 0.780 173 Q N 0.190 119.985 119.800 -0.008 0.000 2.388 173 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 173 Q C 2.151 178.161 176.000 0.017 0.000 0.946 173 Q CA 1.529 57.331 55.803 -0.001 0.000 0.880 173 Q CB -0.274 28.460 28.738 -0.006 0.000 0.997 173 Q HN 0.188 nan 8.270 nan 0.000 0.552 174 T N -3.110 111.457 114.554 0.022 0.000 3.043 174 T HA -0.066 4.284 4.350 0.000 0.000 0.263 174 T C 0.378 175.139 174.700 0.102 0.000 1.094 174 T CA 1.065 63.187 62.100 0.037 0.000 1.127 174 T CB -0.195 68.681 68.868 0.013 0.000 0.905 174 T HN 0.633 nan 8.240 nan 0.000 0.490 175 H N -0.121 118.920 119.070 -0.048 0.000 2.992 175 H HA -0.096 4.460 4.556 -0.000 0.000 0.266 175 H C -0.700 174.599 175.328 -0.048 0.000 1.200 175 H CA 0.509 56.526 56.048 -0.052 0.000 1.135 175 H CB -2.220 27.516 29.762 -0.043 0.000 1.282 175 H HN 0.550 nan 8.280 nan 0.000 0.351 176 L N 0.272 121.456 121.223 -0.066 0.000 2.322 176 L HA 0.423 4.763 4.340 0.000 0.000 0.269 176 L C 0.674 177.478 176.870 -0.109 0.000 1.012 176 L CA -1.349 53.441 54.840 -0.083 0.000 0.815 176 L CB 1.151 43.190 42.059 -0.034 0.000 1.295 176 L HN -0.085 nan 8.230 nan 0.000 0.438 177 K N 1.329 121.671 120.400 -0.097 0.000 2.414 177 K HA 0.076 4.396 4.320 0.000 0.000 0.272 177 K C -0.790 175.771 176.600 -0.064 0.000 0.993 177 K CA 0.112 56.346 56.287 -0.088 0.000 0.964 177 K CB 0.472 32.946 32.500 -0.044 0.000 0.925 177 K HN 0.449 nan 8.250 nan 0.000 0.487 178 D N 2.894 123.251 120.400 -0.071 0.000 2.473 178 D HA 0.243 4.883 4.640 0.000 0.000 0.253 178 D C -2.073 174.204 176.300 -0.037 0.000 1.233 178 D CA -2.130 51.837 54.000 -0.056 0.000 0.908 178 D CB 1.614 42.374 40.800 -0.066 0.000 1.170 178 D HN -0.004 nan 8.370 nan 0.000 0.558 179 P HA -0.060 nan 4.420 nan 0.000 0.220 179 P C 0.663 178.017 177.300 0.091 0.000 1.148 179 P CA 0.718 63.836 63.100 0.031 0.000 0.803 179 P CB 0.588 32.223 31.700 -0.108 0.000 0.782 180 D N -1.604 118.806 120.400 0.016 0.000 2.117 180 D HA -0.090 4.550 4.640 0.000 0.000 0.198 180 D C 1.902 178.212 176.300 0.016 0.000 0.982 180 D CA 1.208 55.214 54.000 0.010 0.000 0.828 180 D CB -0.522 40.277 40.800 -0.002 0.000 0.967 180 D HN 0.138 nan 8.370 nan 0.000 0.464 181 M N -0.282 119.303 119.600 -0.025 0.000 2.086 181 M HA -0.144 4.336 4.480 0.000 0.000 0.261 181 M C 2.264 178.479 176.300 -0.141 0.000 1.067 181 M CA 0.876 56.137 55.300 -0.065 0.000 1.116 181 M CB -0.193 32.340 32.600 -0.113 0.000 1.348 181 M HN -0.097 nan 8.290 nan 0.000 0.407 182 V N -0.821 118.952 119.914 -0.234 0.000 2.231 182 V HA -0.292 3.828 4.120 0.000 0.000 0.248 182 V C 1.773 177.520 176.094 -0.577 0.000 1.054 182 V CA 2.200 64.163 62.300 -0.562 0.000 1.015 182 V CB -0.769 30.748 31.823 -0.509 0.000 0.638 182 V HN 0.588 nan 8.190 nan 0.000 0.444 183 W N -0.265 121.010 121.300 -0.042 0.000 2.584 183 W HA -0.003 4.657 4.660 -0.000 0.000 0.264 183 W C 2.242 178.791 176.519 0.050 0.000 1.264 183 W CA 0.845 58.244 57.345 0.089 0.000 1.306 183 W CB -0.276 29.238 29.460 0.089 0.000 1.110 183 W HN 0.298 nan 8.180 nan 0.000 0.606 184 D N -0.151 120.349 120.400 0.165 0.000 2.097 184 D HA -0.236 4.404 4.640 0.000 0.000 0.197 184 D C 1.846 178.227 176.300 0.135 0.000 0.984 184 D CA 1.225 55.297 54.000 0.120 0.000 0.826 184 D CB -0.437 40.425 40.800 0.103 0.000 0.973 184 D HN 0.095 nan 8.370 nan 0.000 0.460 185 F N -0.282 119.656 119.950 -0.019 0.000 2.075 185 F HA -0.141 4.386 4.527 0.000 0.000 0.297 185 F C 1.895 177.759 175.800 0.106 0.000 1.113 185 F CA 1.445 59.438 58.000 -0.012 0.000 1.218 185 F CB -0.250 38.674 39.000 -0.127 0.000 0.984 185 F HN 0.033 nan 8.300 nan 0.000 0.472 186 W N 0.925 122.261 121.300 0.060 0.000 2.358 186 W HA -0.164 4.496 4.660 -0.000 0.000 0.303 186 W C 3.082 179.555 176.519 -0.076 0.000 1.208 186 W CA 1.791 59.104 57.345 -0.053 0.000 1.274 186 W CB -1.735 27.652 29.460 -0.121 0.000 1.138 186 W HN 0.259 nan 8.180 nan 0.000 0.515 187 S N -0.300 115.553 115.700 0.256 0.000 2.402 187 S HA -0.118 4.352 4.470 0.000 0.000 0.229 187 S C 1.910 176.514 174.600 0.007 0.000 1.021 187 S CA 1.019 59.287 58.200 0.113 0.000 0.974 187 S CB -0.862 62.421 63.200 0.138 0.000 0.800 187 S HN 0.243 nan 8.310 nan 0.000 0.484 188 L N 0.030 121.237 121.223 -0.028 0.000 2.341 188 L HA 0.208 4.548 4.340 0.000 0.000 0.214 188 L C 0.897 177.674 176.870 -0.156 0.000 1.115 188 L CA 0.421 55.214 54.840 -0.079 0.000 0.820 188 L CB -0.050 41.962 42.059 -0.078 0.000 0.944 188 L HN 0.128 nan 8.230 nan 0.000 0.452 189 R N 0.385 120.745 120.500 -0.234 0.000 2.724 189 R HA 0.219 4.559 4.340 0.000 0.000 0.284 189 R C -1.900 174.321 176.300 -0.132 0.000 1.481 189 R CA -2.049 53.906 56.100 -0.242 0.000 1.652 189 R CB 0.059 30.060 30.300 -0.499 0.000 1.175 189 R HN -0.016 nan 8.270 nan 0.000 0.613 190 P HA -0.174 nan 4.420 nan 0.000 0.229 190 P C 0.785 178.021 177.300 -0.107 0.000 1.150 190 P CA 0.901 63.929 63.100 -0.121 0.000 0.765 190 P CB 0.389 32.017 31.700 -0.120 0.000 0.783 191 E N 1.005 121.159 120.200 -0.076 0.000 2.333 191 E HA -0.129 4.221 4.350 0.000 0.000 0.198 191 E C 1.529 178.086 176.600 -0.072 0.000 1.007 191 E CA 1.428 57.794 56.400 -0.057 0.000 0.845 191 E CB -1.026 28.663 29.700 -0.019 0.000 0.766 191 E HN 0.364 nan 8.360 nan 0.000 0.507 192 S N 0.747 116.393 115.700 -0.089 0.000 2.515 192 S HA 0.011 4.481 4.470 0.000 0.000 0.231 192 S C 2.104 176.569 174.600 -0.224 0.000 0.987 192 S CA 0.134 58.248 58.200 -0.143 0.000 0.936 192 S CB -0.613 62.506 63.200 -0.135 0.000 0.766 192 S HN 0.209 nan 8.310 nan 0.000 0.528 193 L N 0.805 121.928 121.223 -0.167 0.000 2.043 193 L HA -0.219 4.121 4.340 0.000 0.000 0.212 193 L C 2.860 179.730 176.870 -0.000 0.000 1.075 193 L CA 2.207 56.984 54.840 -0.106 0.000 0.752 193 L CB -0.832 41.164 42.059 -0.104 0.000 0.891 193 L HN 0.512 nan 8.230 nan 0.000 0.432 194 H N -0.894 118.073 119.070 -0.172 0.000 2.293 194 H HA -0.241 4.315 4.556 0.000 0.000 0.300 194 H C 2.407 177.528 175.328 -0.345 0.000 1.082 194 H CA 1.504 57.413 56.048 -0.231 0.000 1.308 194 H CB 0.341 29.947 29.762 -0.259 0.000 1.375 194 H HN 0.194 nan 8.280 nan 0.000 0.495 195 Q N 0.557 120.127 119.800 -0.382 0.000 2.172 195 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 195 Q C 2.241 177.971 176.000 -0.450 0.000 0.964 195 Q CA 1.207 56.625 55.803 -0.641 0.000 0.855 195 Q CB -0.235 27.788 28.738 -1.193 0.000 0.918 195 Q HN 0.331 nan 8.270 nan 0.000 0.444 196 V N 0.036 119.767 119.914 -0.304 0.000 2.427 196 V HA -0.227 3.894 4.120 0.000 0.000 0.248 196 V C 2.170 178.388 176.094 0.208 0.000 1.051 196 V CA 1.881 64.113 62.300 -0.112 0.000 1.048 196 V CB -0.605 31.018 31.823 -0.334 0.000 0.666 196 V HN 0.346 nan 8.190 nan 0.000 0.456 197 S N -0.476 115.335 115.700 0.186 0.000 2.368 197 S HA -0.170 4.300 4.470 0.000 0.000 0.224 197 S C 1.771 176.497 174.600 0.211 0.000 1.029 197 S CA 1.720 60.126 58.200 0.344 0.000 0.988 197 S CB -0.424 63.020 63.200 0.406 0.000 0.838 197 S HN 0.627 nan 8.310 nan 0.000 0.462 198 F N 1.783 121.546 119.950 -0.311 0.000 2.146 198 F HA -0.047 4.480 4.527 0.000 0.000 0.298 198 F C 1.957 177.722 175.800 -0.058 0.000 1.096 198 F CA 0.770 58.590 58.000 -0.299 0.000 1.275 198 F CB -0.199 38.485 39.000 -0.526 0.000 1.008 198 F HN 0.131 nan 8.300 nan 0.000 0.480 199 L N -0.243 120.928 121.223 -0.087 0.000 2.042 199 L HA -0.182 4.158 4.340 0.000 0.000 0.210 199 L C 1.541 178.265 176.870 -0.243 0.000 1.076 199 L CA 1.945 56.687 54.840 -0.164 0.000 0.749 199 L CB -1.021 41.012 42.059 -0.044 0.000 0.893 199 L HN 0.122 nan 8.230 nan 0.000 0.432 200 F N -0.589 119.372 119.950 0.019 0.000 2.773 200 F HA 0.147 4.674 4.527 -0.000 0.000 0.304 200 F C 1.629 177.450 175.800 0.035 0.000 1.129 200 F CA 0.223 58.261 58.000 0.063 0.000 1.378 200 F CB -0.505 38.582 39.000 0.145 0.000 1.095 200 F HN 0.173 nan 8.300 nan 0.000 0.565 201 S N -1.257 114.497 115.700 0.089 0.000 2.694 201 S HA 0.137 4.607 4.470 0.000 0.000 0.278 201 S C 1.154 175.718 174.600 -0.060 0.000 1.152 201 S CA -0.712 57.520 58.200 0.054 0.000 1.010 201 S CB 0.650 63.935 63.200 0.143 0.000 1.104 201 S HN 0.061 nan 8.310 nan 0.000 0.547 202 D N 0.629 120.999 120.400 -0.049 0.000 2.149 202 D HA -0.093 4.547 4.640 0.000 0.000 0.198 202 D C 1.753 177.992 176.300 -0.101 0.000 0.990 202 D CA 1.226 55.192 54.000 -0.057 0.000 0.839 202 D CB -0.292 40.491 40.800 -0.029 0.000 0.948 202 D HN 0.520 nan 8.370 nan 0.000 0.460 203 R N 0.321 120.707 120.500 -0.190 0.000 2.339 203 R HA 0.059 4.399 4.340 0.000 0.000 0.199 203 R C 2.036 178.168 176.300 -0.280 0.000 1.018 203 R CA 0.369 56.335 56.100 -0.224 0.000 1.036 203 R CB -0.187 29.951 30.300 -0.269 0.000 0.899 203 R HN 0.106 nan 8.270 nan 0.000 0.473 204 G N 0.854 109.488 108.800 -0.277 0.000 2.484 204 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 204 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 204 G C 0.770 175.602 174.900 -0.113 0.000 1.130 204 G CA 0.314 45.281 45.100 -0.221 0.000 0.784 204 G HN 0.193 nan 8.290 nan 0.000 0.543 205 I N 2.072 122.594 120.570 -0.079 0.000 2.714 205 I HA 0.236 4.406 4.170 0.000 0.000 0.276 205 I C -2.508 173.602 176.117 -0.011 0.000 1.196 205 I CA -1.986 59.290 61.300 -0.040 0.000 1.068 205 I CB 2.232 40.200 38.000 -0.054 0.000 1.291 205 I HN -0.117 nan 8.210 nan 0.000 0.530 206 P HA -0.007 nan 4.420 nan 0.000 0.272 206 P C -0.513 176.828 177.300 0.069 0.000 1.223 206 P CA -0.078 63.064 63.100 0.071 0.000 0.784 206 P CB 1.200 32.975 31.700 0.125 0.000 0.923 207 D N 1.365 121.824 120.400 0.099 0.000 2.508 207 D HA 0.318 4.959 4.640 0.000 0.000 0.224 207 D C 0.931 177.376 176.300 0.242 0.000 1.171 207 D CA 0.732 54.822 54.000 0.150 0.000 1.006 207 D CB -1.094 39.750 40.800 0.072 0.000 1.073 207 D HN 0.659 nan 8.370 nan 0.000 0.513 208 G N 3.346 112.245 108.800 0.164 0.000 2.782 208 G HA2 -0.262 3.698 3.960 0.000 0.000 0.228 208 G HA3 -0.262 3.698 3.960 0.000 0.000 0.228 208 G C 0.728 175.505 174.900 -0.204 0.000 1.372 208 G CA -0.422 44.627 45.100 -0.087 0.000 0.862 208 G HN 0.570 nan 8.290 nan 0.000 0.547 209 H N 0.438 119.373 119.070 -0.225 0.000 2.512 209 H HA 0.057 4.613 4.556 0.000 0.000 0.279 209 H C 2.722 177.810 175.328 -0.401 0.000 0.999 209 H CA 1.372 57.070 56.048 -0.583 0.000 1.283 209 H CB 0.129 29.044 29.762 -1.413 0.000 1.421 209 H HN 0.528 nan 8.280 nan 0.000 0.554 210 R N 0.251 120.651 120.500 -0.167 0.000 2.276 210 R HA -0.005 4.335 4.340 0.000 0.000 0.203 210 R C 0.347 176.454 176.300 -0.322 0.000 1.017 210 R CA 0.509 56.485 56.100 -0.207 0.000 1.010 210 R CB 0.025 30.090 30.300 -0.392 0.000 0.900 210 R HN 0.433 nan 8.270 nan 0.000 0.469 211 H N 0.200 119.300 119.070 0.049 0.000 2.490 211 H HA 0.239 4.795 4.556 -0.000 0.000 0.285 211 H C -0.039 175.380 175.328 0.152 0.000 1.127 211 H CA -0.431 55.659 56.048 0.069 0.000 0.993 211 H CB 0.199 29.985 29.762 0.040 0.000 1.653 211 H HN 0.096 nan 8.280 nan 0.000 0.557 212 M N -1.788 118.015 119.600 0.340 0.000 2.618 212 M HA 0.523 5.003 4.480 0.000 0.000 0.281 212 M C -1.420 175.205 176.300 0.542 0.000 1.267 212 M CA -1.205 54.325 55.300 0.383 0.000 0.845 212 M CB 2.178 34.976 32.600 0.330 0.000 1.732 212 M HN -0.198 nan 8.290 nan 0.000 0.461 213 N N 0.133 119.092 118.700 0.431 0.000 2.458 213 N HA 0.783 5.523 4.740 0.000 0.000 0.271 213 N C -0.635 174.920 175.510 0.075 0.000 1.210 213 N CA -0.131 53.078 53.050 0.265 0.000 0.978 213 N CB 1.672 40.157 38.487 -0.003 0.000 1.206 213 N HN 0.890 nan 8.380 nan 0.000 0.536 214 G N -0.486 107.943 108.800 -0.620 0.000 2.524 214 G HA2 0.680 4.640 3.960 0.000 0.000 0.310 214 G HA3 0.680 4.640 3.960 0.000 0.000 0.310 214 G C -1.769 172.022 174.900 -1.849 0.000 1.279 214 G CA -0.299 44.030 45.100 -1.284 0.000 0.974 214 G HN 0.410 nan 8.290 nan 0.000 0.484 215 Y N -0.595 119.144 120.300 -0.935 0.000 2.544 215 Y HA 0.473 5.023 4.550 -0.000 0.000 0.342 215 Y C 1.146 176.881 175.900 -0.276 0.000 1.062 215 Y CA -0.491 57.253 58.100 -0.593 0.000 1.023 215 Y CB 2.502 40.691 38.460 -0.453 0.000 1.308 215 Y HN 0.645 nan 8.280 nan 0.000 0.457 216 G N -0.001 108.857 108.800 0.098 0.000 2.511 216 G HA2 0.097 4.057 3.960 0.000 0.000 0.217 216 G HA3 0.097 4.057 3.960 0.000 0.000 0.217 216 G C 0.865 175.876 174.900 0.184 0.000 1.133 216 G CA 0.934 46.207 45.100 0.289 0.000 0.792 216 G HN 0.734 nan 8.290 nan 0.000 0.539 217 S N -0.900 114.778 115.700 -0.036 0.000 1.577 217 S HA -0.243 4.227 4.470 0.000 0.000 0.240 217 S C 0.888 175.315 174.600 -0.288 0.000 0.755 217 S CA 1.355 59.400 58.200 -0.258 0.000 1.398 217 S CB -1.287 61.700 63.200 -0.355 0.000 1.552 217 S HN 0.687 nan 8.310 nan 0.000 0.510 218 H N 2.128 121.131 119.070 -0.112 0.000 2.757 218 H HA 0.302 4.858 4.556 0.000 0.000 0.370 218 H C 0.510 175.636 175.328 -0.338 0.000 1.172 218 H CA 0.916 56.784 56.048 -0.301 0.000 1.426 218 H CB 0.054 29.463 29.762 -0.590 0.000 1.438 218 H HN 0.368 nan 8.280 nan 0.000 0.612 219 T N 2.921 117.350 114.554 -0.209 0.000 2.832 219 T HA 0.286 4.636 4.350 0.000 0.000 0.296 219 T C 0.067 174.667 174.700 -0.167 0.000 0.968 219 T CA -0.049 61.950 62.100 -0.168 0.000 1.107 219 T CB 0.013 68.908 68.868 0.045 0.000 0.916 219 T HN 0.221 nan 8.240 nan 0.000 0.517 220 F N 1.189 121.197 119.950 0.096 0.000 2.671 220 F HA 0.640 5.167 4.527 -0.000 0.000 0.373 220 F C 0.452 176.412 175.800 0.268 0.000 1.122 220 F CA -1.179 56.933 58.000 0.187 0.000 1.082 220 F CB 1.549 40.712 39.000 0.272 0.000 1.399 220 F HN 0.238 nan 8.300 nan 0.000 0.509 221 K N 1.308 121.982 120.400 0.457 0.000 2.324 221 K HA 0.668 4.988 4.320 0.000 0.000 0.253 221 K C -1.919 174.787 176.600 0.177 0.000 0.932 221 K CA -0.439 56.020 56.287 0.287 0.000 0.799 221 K CB 1.305 33.945 32.500 0.232 0.000 1.154 221 K HN 0.569 nan 8.250 nan 0.000 0.425 222 L N 3.970 125.246 121.223 0.089 0.000 2.329 222 L HA 0.573 4.913 4.340 0.000 0.000 0.279 222 L C -0.911 175.958 176.870 -0.002 0.000 1.014 222 L CA -1.299 53.579 54.840 0.063 0.000 0.814 222 L CB 1.993 44.094 42.059 0.070 0.000 1.257 222 L HN 0.350 nan 8.230 nan 0.000 0.424 223 V N 1.959 121.870 119.914 -0.004 0.000 2.487 223 V HA 0.357 4.477 4.120 0.000 0.000 0.298 223 V C -0.297 175.797 176.094 -0.001 0.000 1.028 223 V CA -0.870 61.403 62.300 -0.047 0.000 0.860 223 V CB 1.817 33.610 31.823 -0.049 0.000 0.991 223 V HN 0.901 nan 8.190 nan 0.000 0.427 224 N N 4.069 122.765 118.700 -0.007 0.000 2.476 224 N HA 0.477 5.217 4.740 0.000 0.000 0.287 224 N C 1.102 176.613 175.510 0.001 0.000 1.262 224 N CA -0.108 52.946 53.050 0.007 0.000 0.980 224 N CB 0.958 39.444 38.487 -0.001 0.000 1.163 224 N HN 0.550 nan 8.380 nan 0.000 0.592 225 A N -0.410 122.411 122.820 0.002 0.000 2.024 225 A HA -0.168 4.152 4.320 0.000 0.000 0.220 225 A C 1.312 178.895 177.584 -0.003 0.000 1.164 225 A CA 1.166 53.204 52.037 0.001 0.000 0.643 225 A CB -0.785 18.216 19.000 0.001 0.000 0.806 225 A HN 0.727 nan 8.150 nan 0.000 0.451 226 N N -0.919 117.775 118.700 -0.009 0.000 2.398 226 N HA 0.119 4.859 4.740 0.000 0.000 0.188 226 N C 1.127 176.633 175.510 -0.007 0.000 1.122 226 N CA 0.987 54.030 53.050 -0.011 0.000 0.866 226 N CB 0.369 38.845 38.487 -0.019 0.000 0.970 226 N HN 0.650 nan 8.380 nan 0.000 0.462 227 G N 1.179 109.979 108.800 -0.001 0.000 2.141 227 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 227 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 227 G C -0.298 174.605 174.900 0.004 0.000 0.982 227 G CA -0.157 44.958 45.100 0.024 0.000 0.662 227 G HN 0.414 nan 8.290 nan 0.000 0.527 228 E N 0.303 120.473 120.200 -0.050 0.000 2.283 228 E HA 0.635 4.985 4.350 0.000 0.000 0.278 228 E C 0.388 176.869 176.600 -0.198 0.000 1.027 228 E CA 0.184 56.516 56.400 -0.113 0.000 0.843 228 E CB 1.495 31.148 29.700 -0.079 0.000 1.062 228 E HN 0.698 nan 8.360 nan 0.000 0.401 229 A N 2.178 124.764 122.820 -0.389 0.000 2.380 229 A HA 0.729 5.049 4.320 0.000 0.000 0.315 229 A C -0.592 176.835 177.584 -0.263 0.000 1.101 229 A CA -0.698 51.076 52.037 -0.439 0.000 0.771 229 A CB 1.297 19.754 19.000 -0.906 0.000 1.287 229 A HN 0.438 nan 8.150 nan 0.000 0.436 230 V N -1.724 118.160 119.914 -0.050 0.000 3.130 230 V HA 0.787 4.907 4.120 0.000 0.000 0.310 230 V C -1.278 174.822 176.094 0.010 0.000 1.158 230 V CA -1.062 61.283 62.300 0.075 0.000 1.029 230 V CB 1.199 33.070 31.823 0.079 0.000 1.057 230 V HN 0.764 nan 8.190 nan 0.000 0.436 231 Y N 1.023 121.450 120.300 0.211 0.000 2.376 231 Y HA 0.831 5.381 4.550 0.000 0.000 0.325 231 Y C 0.648 176.694 175.900 0.245 0.000 1.199 231 Y CA -0.179 58.050 58.100 0.214 0.000 1.206 231 Y CB 1.646 40.232 38.460 0.210 0.000 1.229 231 Y HN 1.260 nan 8.280 nan 0.000 0.480 232 C N 0.759 120.291 119.300 0.387 0.000 3.318 232 C HA 0.803 5.263 4.460 0.000 0.000 0.322 232 C C -1.656 173.174 174.990 -0.267 0.000 1.398 232 C CA -1.257 57.809 59.018 0.081 0.000 1.339 232 C CB 2.084 29.699 27.740 -0.209 0.000 1.668 232 C HN 0.724 nan 8.230 nan 0.000 0.462 233 K N 0.875 121.022 120.400 -0.421 0.000 2.378 233 K HA 0.635 4.955 4.320 0.000 0.000 0.252 233 K C -1.725 174.690 176.600 -0.309 0.000 0.931 233 K CA -0.117 55.903 56.287 -0.444 0.000 0.794 233 K CB 1.806 33.997 32.500 -0.515 0.000 1.181 233 K HN 0.722 nan 8.250 nan 0.000 0.425 234 F N 2.181 122.116 119.950 -0.026 0.000 2.420 234 F HA 0.361 4.888 4.527 0.000 0.000 0.342 234 F C 0.822 176.468 175.800 -0.257 0.000 1.113 234 F CA -0.275 57.671 58.000 -0.091 0.000 1.059 234 F CB 1.052 40.037 39.000 -0.025 0.000 1.128 234 F HN 0.253 nan 8.300 nan 0.000 0.475 235 H N 3.048 122.062 119.070 -0.093 0.000 2.679 235 H HA 0.323 4.879 4.556 0.000 0.000 0.360 235 H C -1.514 173.749 175.328 -0.108 0.000 1.105 235 H CA -0.814 55.134 56.048 -0.167 0.000 1.196 235 H CB 2.262 31.983 29.762 -0.068 0.000 1.636 235 H HN 0.692 nan 8.280 nan 0.000 0.531 236 Y N 0.573 120.744 120.300 -0.214 0.000 2.373 236 Y HA 0.371 4.921 4.550 -0.000 0.000 0.327 236 Y C -0.610 175.417 175.900 0.211 0.000 1.036 236 Y CA -1.273 56.830 58.100 0.005 0.000 1.265 236 Y CB 0.747 39.173 38.460 -0.057 0.000 1.108 236 Y HN 0.129 nan 8.280 nan 0.000 0.471 237 K N 2.006 122.673 120.400 0.444 0.000 2.249 237 K HA 0.196 4.516 4.320 0.000 0.000 0.280 237 K C 0.150 177.015 176.600 0.442 0.000 1.033 237 K CA -0.455 56.071 56.287 0.398 0.000 0.946 237 K CB 1.890 34.593 32.500 0.339 0.000 1.005 237 K HN 0.799 nan 8.250 nan 0.000 0.469 238 T N 1.560 116.308 114.554 0.323 0.000 2.888 238 T HA 0.005 4.355 4.350 0.000 0.000 0.301 238 T C 0.449 175.071 174.700 -0.129 0.000 1.001 238 T CA -0.211 61.788 62.100 -0.167 0.000 1.147 238 T CB 0.120 68.950 68.868 -0.063 0.000 0.931 238 T HN 0.304 nan 8.240 nan 0.000 0.541 239 D N 3.691 123.922 120.400 -0.283 0.000 2.349 239 D HA 0.034 4.674 4.640 0.000 0.000 0.215 239 D C 1.531 177.757 176.300 -0.123 0.000 1.016 239 D CA 0.548 54.473 54.000 -0.125 0.000 0.870 239 D CB 0.401 41.138 40.800 -0.105 0.000 0.917 239 D HN 0.591 nan 8.370 nan 0.000 0.524 240 Q N 0.015 119.693 119.800 -0.203 0.000 2.392 240 Q HA 0.342 4.682 4.340 0.000 0.000 0.203 240 Q C 0.725 176.783 176.000 0.095 0.000 0.917 240 Q CA 0.198 55.934 55.803 -0.111 0.000 0.939 240 Q CB 0.816 29.351 28.738 -0.339 0.000 1.063 240 Q HN 0.177 nan 8.270 nan 0.000 0.516 241 G N 0.579 109.429 108.800 0.083 0.000 2.721 241 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 241 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 241 G C -0.720 174.311 174.900 0.218 0.000 1.236 241 G CA -0.958 44.227 45.100 0.142 0.000 0.786 241 G HN 0.070 nan 8.290 nan 0.000 0.616 242 I N 1.414 122.082 120.570 0.164 0.000 2.556 242 I HA 0.358 4.528 4.170 0.000 0.000 0.284 242 I C 0.722 176.892 176.117 0.089 0.000 1.114 242 I CA 0.652 62.053 61.300 0.169 0.000 1.418 242 I CB 1.173 39.270 38.000 0.161 0.000 1.394 242 I HN 0.662 nan 8.210 nan 0.000 0.552 243 K N 6.095 126.535 120.400 0.067 0.000 2.553 243 K HA 0.399 4.719 4.320 0.000 0.000 0.250 243 K C -1.267 175.325 176.600 -0.012 0.000 0.953 243 K CA -0.635 55.606 56.287 -0.077 0.000 0.800 243 K CB 1.742 33.983 32.500 -0.431 0.000 1.243 243 K HN 0.550 nan 8.250 nan 0.000 0.435 244 N N 3.315 122.002 118.700 -0.022 0.000 2.402 244 N HA 0.488 5.228 4.740 0.000 0.000 0.294 244 N C -0.926 174.564 175.510 -0.033 0.000 1.203 244 N CA -0.619 52.425 53.050 -0.011 0.000 0.838 244 N CB 1.448 39.929 38.487 -0.010 0.000 1.306 244 N HN 0.389 nan 8.380 nan 0.000 0.510 245 L N 0.890 122.089 121.223 -0.039 0.000 2.309 245 L HA 0.349 4.689 4.340 0.000 0.000 0.282 245 L C 0.952 177.791 176.870 -0.052 0.000 1.036 245 L CA -0.697 54.105 54.840 -0.062 0.000 0.806 245 L CB 1.398 43.395 42.059 -0.103 0.000 1.220 245 L HN 0.619 nan 8.230 nan 0.000 0.429 246 S N 1.352 117.023 115.700 -0.048 0.000 2.589 246 S HA 0.128 4.598 4.470 0.000 0.000 0.265 246 S C 1.179 175.760 174.600 -0.032 0.000 1.342 246 S CA -0.895 57.286 58.200 -0.032 0.000 1.005 246 S CB 1.402 64.587 63.200 -0.026 0.000 0.909 246 S HN 0.345 nan 8.310 nan 0.000 0.555 247 V N 1.937 121.844 119.914 -0.013 0.000 2.392 247 V HA -0.189 3.931 4.120 0.000 0.000 0.249 247 V C 2.499 178.587 176.094 -0.010 0.000 1.059 247 V CA 2.421 64.719 62.300 -0.003 0.000 1.051 247 V CB -1.338 30.501 31.823 0.027 0.000 0.658 247 V HN 0.875 nan 8.190 nan 0.000 0.455 248 E N 0.009 120.203 120.200 -0.010 0.000 2.047 248 E HA -0.178 4.172 4.350 0.000 0.000 0.191 248 E C 1.982 178.561 176.600 -0.034 0.000 0.987 248 E CA 1.410 57.802 56.400 -0.014 0.000 0.799 248 E CB -0.424 29.271 29.700 -0.008 0.000 0.752 248 E HN 0.539 nan 8.360 nan 0.000 0.449 249 D N 0.249 120.619 120.400 -0.050 0.000 2.144 249 D HA -0.078 4.563 4.640 0.000 0.000 0.200 249 D C 1.843 178.072 176.300 -0.119 0.000 0.978 249 D CA 1.403 55.354 54.000 -0.080 0.000 0.833 249 D CB -0.303 40.444 40.800 -0.088 0.000 0.961 249 D HN 0.201 nan 8.370 nan 0.000 0.470 250 A N 1.095 123.850 122.820 -0.108 0.000 1.902 250 A HA -0.050 4.270 4.320 0.000 0.000 0.217 250 A C 2.321 179.850 177.584 -0.092 0.000 1.181 250 A CA 2.180 54.143 52.037 -0.124 0.000 0.623 250 A CB -0.687 18.261 19.000 -0.088 0.000 0.818 250 A HN 0.233 nan 8.150 nan 0.000 0.443 251 A N -0.207 122.580 122.820 -0.055 0.000 1.877 251 A HA -0.172 4.148 4.320 0.000 0.000 0.216 251 A C 2.270 179.831 177.584 -0.038 0.000 1.186 251 A CA 1.803 53.820 52.037 -0.033 0.000 0.620 251 A CB -0.537 18.456 19.000 -0.012 0.000 0.822 251 A HN 0.573 nan 8.150 nan 0.000 0.443 252 R N -0.286 120.186 120.500 -0.046 0.000 2.073 252 R HA -0.077 4.263 4.340 0.000 0.000 0.234 252 R C 1.929 178.196 176.300 -0.054 0.000 1.134 252 R CA 1.693 57.769 56.100 -0.041 0.000 0.952 252 R CB -0.433 29.843 30.300 -0.040 0.000 0.850 252 R HN 0.502 nan 8.270 nan 0.000 0.433 253 L N 1.010 122.173 121.223 -0.100 0.000 2.201 253 L HA -0.123 4.217 4.340 0.000 0.000 0.212 253 L C 2.609 179.436 176.870 -0.073 0.000 1.105 253 L CA 1.379 56.142 54.840 -0.128 0.000 0.775 253 L CB -0.378 41.486 42.059 -0.324 0.000 0.913 253 L HN 0.380 nan 8.230 nan 0.000 0.440 254 S N -1.022 114.641 115.700 -0.062 0.000 2.423 254 S HA -0.233 4.238 4.470 0.000 0.000 0.231 254 S C 1.901 176.496 174.600 -0.008 0.000 1.014 254 S CA 1.036 59.219 58.200 -0.027 0.000 0.965 254 S CB -0.175 63.011 63.200 -0.024 0.000 0.785 254 S HN 0.508 nan 8.310 nan 0.000 0.495 255 Q N 1.137 120.931 119.800 -0.011 0.000 2.200 255 Q HA 0.057 4.397 4.340 0.000 0.000 0.197 255 Q C 1.846 177.849 176.000 0.004 0.000 0.953 255 Q CA 1.039 56.841 55.803 -0.002 0.000 0.851 255 Q CB -0.220 28.516 28.738 -0.003 0.000 0.938 255 Q HN 0.750 nan 8.270 nan 0.000 0.488 256 E N 0.453 120.654 120.200 0.002 0.000 2.072 256 E HA -0.116 4.234 4.350 0.000 0.000 0.191 256 E C -0.094 176.524 176.600 0.031 0.000 0.985 256 E CA 1.022 57.430 56.400 0.014 0.000 0.801 256 E CB 0.261 29.968 29.700 0.011 0.000 0.750 256 E HN 0.133 nan 8.360 nan 0.000 0.452 257 D N -1.438 118.987 120.400 0.042 0.000 2.411 257 D HA 0.131 4.771 4.640 0.000 0.000 0.239 257 D C -2.359 173.990 176.300 0.081 0.000 1.307 257 D CA -1.917 52.128 54.000 0.074 0.000 0.930 257 D CB 1.172 42.053 40.800 0.135 0.000 1.395 257 D HN -0.262 nan 8.370 nan 0.000 0.536 258 P HA -0.001 nan 4.420 nan 0.000 0.223 258 P C -0.007 177.339 177.300 0.076 0.000 1.144 258 P CA 0.823 63.953 63.100 0.051 0.000 0.783 258 P CB 0.336 32.055 31.700 0.032 0.000 0.771 259 D N -2.525 117.924 120.400 0.081 0.000 2.615 259 D HA 0.041 4.681 4.640 0.000 0.000 0.236 259 D C 1.096 177.461 176.300 0.107 0.000 1.233 259 D CA -0.406 53.643 54.000 0.082 0.000 0.829 259 D CB -0.537 40.282 40.800 0.031 0.000 1.024 259 D HN 0.193 nan 8.370 nan 0.000 0.490 260 Y N 1.906 122.205 120.300 -0.001 0.000 2.114 260 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 260 Y C 2.318 178.196 175.900 -0.037 0.000 1.165 260 Y CA 2.289 60.380 58.100 -0.015 0.000 1.148 260 Y CB -0.093 38.350 38.460 -0.028 0.000 0.972 260 Y HN 0.112 nan 8.280 nan 0.000 0.504 261 G N 0.051 108.862 108.800 0.018 0.000 2.408 261 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 261 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 261 G C 1.661 176.543 174.900 -0.031 0.000 1.150 261 G CA 1.195 46.158 45.100 -0.228 0.000 0.776 261 G HN 0.508 nan 8.290 nan 0.000 0.542 262 I N -0.074 120.565 120.570 0.114 0.000 2.202 262 I HA -0.126 4.044 4.170 0.000 0.000 0.242 262 I C 2.834 179.032 176.117 0.135 0.000 1.091 262 I CA 1.148 62.561 61.300 0.187 0.000 1.368 262 I CB -0.259 37.830 38.000 0.148 0.000 1.058 262 I HN 0.106 nan 8.210 nan 0.000 0.410 263 R N 1.055 121.574 120.500 0.032 0.000 2.073 263 R HA -0.255 4.085 4.340 0.000 0.000 0.234 263 R C 2.006 178.308 176.300 0.004 0.000 1.134 263 R CA 2.455 58.563 56.100 0.014 0.000 0.952 263 R CB -0.348 29.926 30.300 -0.044 0.000 0.850 263 R HN 0.369 nan 8.270 nan 0.000 0.433 264 D N -0.170 120.133 120.400 -0.162 0.000 2.104 264 D HA -0.216 4.424 4.640 0.000 0.000 0.194 264 D C 1.943 178.222 176.300 -0.034 0.000 0.994 264 D CA 1.245 55.129 54.000 -0.194 0.000 0.830 264 D CB -0.029 40.515 40.800 -0.425 0.000 0.959 264 D HN 0.207 nan 8.370 nan 0.000 0.452 265 L N -0.608 120.638 121.223 0.037 0.000 2.027 265 L HA -0.003 4.337 4.340 0.000 0.000 0.206 265 L C 1.979 178.955 176.870 0.177 0.000 1.074 265 L CA 1.551 56.466 54.840 0.126 0.000 0.745 265 L CB -0.972 41.224 42.059 0.229 0.000 0.898 265 L HN 0.178 nan 8.230 nan 0.000 0.433 266 F N 0.443 120.453 119.950 0.100 0.000 2.102 266 F HA -0.243 4.285 4.527 0.000 0.000 0.298 266 F C 2.316 178.175 175.800 0.098 0.000 1.105 266 F CA 1.899 59.971 58.000 0.119 0.000 1.239 266 F CB -0.358 38.712 39.000 0.116 0.000 0.991 266 F HN 0.232 nan 8.300 nan 0.000 0.474 267 N N 0.582 119.466 118.700 0.306 0.000 2.188 267 N HA -0.118 4.622 4.740 0.000 0.000 0.184 267 N C 1.970 177.519 175.510 0.065 0.000 1.018 267 N CA 1.278 54.443 53.050 0.191 0.000 0.858 267 N CB -0.760 37.815 38.487 0.147 0.000 0.989 267 N HN 0.410 nan 8.380 nan 0.000 0.426 268 A N 1.283 124.127 122.820 0.041 0.000 1.858 268 A HA -0.073 4.247 4.320 0.000 0.000 0.216 268 A C 2.316 179.900 177.584 -0.001 0.000 1.190 268 A CA 0.991 53.030 52.037 0.003 0.000 0.617 268 A CB -0.693 18.307 19.000 -0.000 0.000 0.827 268 A HN 0.211 nan 8.150 nan 0.000 0.443 269 I N -0.320 120.275 120.570 0.041 0.000 2.252 269 I HA -0.249 3.921 4.170 0.000 0.000 0.245 269 I C 2.900 179.049 176.117 0.053 0.000 1.102 269 I CA 0.996 62.371 61.300 0.126 0.000 1.385 269 I CB -0.316 37.738 38.000 0.091 0.000 1.064 269 I HN 0.363 nan 8.210 nan 0.000 0.414 270 A N 0.519 123.288 122.820 -0.085 0.000 2.015 270 A HA -0.177 4.143 4.320 0.000 0.000 0.219 270 A C 2.198 179.778 177.584 -0.007 0.000 1.163 270 A CA 2.071 54.069 52.037 -0.066 0.000 0.646 270 A CB -0.914 18.057 19.000 -0.049 0.000 0.806 270 A HN 0.524 nan 8.150 nan 0.000 0.448 271 T N -4.858 109.679 114.554 -0.027 0.000 3.122 271 T HA 0.429 4.779 4.350 0.000 0.000 0.250 271 T C 1.255 175.865 174.700 -0.150 0.000 1.067 271 T CA 0.972 63.041 62.100 -0.052 0.000 0.966 271 T CB 0.127 68.979 68.868 -0.026 0.000 1.002 271 T HN 1.622 nan 8.240 nan 0.000 0.542 272 G N 1.922 110.557 108.800 -0.275 0.000 2.157 272 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 272 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 272 G C 0.148 174.558 174.900 -0.817 0.000 0.979 272 G CA -0.008 44.684 45.100 -0.679 0.000 0.650 272 G HN 0.591 nan 8.290 nan 0.000 0.529 273 K N 1.035 121.175 120.400 -0.433 0.000 2.518 273 K HA 0.311 4.631 4.320 0.000 0.000 0.244 273 K C -0.199 176.310 176.600 -0.151 0.000 1.232 273 K CA -0.434 55.697 56.287 -0.260 0.000 1.189 273 K CB -0.144 32.279 32.500 -0.128 0.000 1.737 273 K HN 0.526 nan 8.250 nan 0.000 0.333 274 Y N 2.977 123.270 120.300 -0.011 0.000 2.677 274 Y HA 0.004 4.554 4.550 -0.000 0.000 0.335 274 Y C -1.433 174.445 175.900 -0.036 0.000 1.162 274 Y CA -2.165 55.934 58.100 -0.002 0.000 1.483 274 Y CB -0.259 38.213 38.460 0.019 0.000 1.209 274 Y HN 0.324 nan 8.280 nan 0.000 0.528 275 P HA 0.095 nan 4.420 nan 0.000 0.275 275 P C -0.734 176.513 177.300 -0.089 0.000 1.227 275 P CA -0.249 62.780 63.100 -0.119 0.000 0.781 275 P CB 1.638 33.252 31.700 -0.142 0.000 0.906 276 S N 1.662 117.166 115.700 -0.327 0.000 2.627 276 S HA 0.723 5.193 4.470 0.000 0.000 0.283 276 S C -1.446 173.020 174.600 -0.223 0.000 1.127 276 S CA -0.784 57.386 58.200 -0.048 0.000 0.863 276 S CB 1.689 64.905 63.200 0.027 0.000 1.121 276 S HN 0.537 nan 8.310 nan 0.000 0.479 277 W N 0.589 122.008 121.300 0.198 0.000 3.022 277 W HA 0.382 5.042 4.660 -0.000 0.000 0.335 277 W C -0.945 175.715 176.519 0.234 0.000 1.133 277 W CA -0.688 56.814 57.345 0.263 0.000 1.219 277 W CB 2.478 32.180 29.460 0.403 0.000 1.409 277 W HN 0.589 nan 8.180 nan 0.000 0.507 278 T N 3.207 117.991 114.554 0.384 0.000 2.749 278 T HA 0.206 4.556 4.350 0.000 0.000 0.295 278 T C -0.633 174.185 174.700 0.197 0.000 0.936 278 T CA -0.052 62.162 62.100 0.189 0.000 1.060 278 T CB 0.310 69.199 68.868 0.036 0.000 0.904 278 T HN 0.137 nan 8.240 nan 0.000 0.500 279 F N 4.478 124.463 119.950 0.059 0.000 2.420 279 F HA 0.511 5.038 4.527 -0.000 0.000 0.352 279 F C -0.699 175.101 175.800 0.000 0.000 1.108 279 F CA -0.399 57.717 58.000 0.195 0.000 1.162 279 F CB 0.356 39.599 39.000 0.405 0.000 1.118 279 F HN 0.532 nan 8.300 nan 0.000 0.510 280 Y N 5.296 125.591 120.300 -0.007 0.000 2.634 280 Y HA 0.667 5.217 4.550 -0.000 0.000 0.340 280 Y C -0.359 175.523 175.900 -0.030 0.000 1.058 280 Y CA -1.386 56.727 58.100 0.021 0.000 1.081 280 Y CB 1.700 40.130 38.460 -0.050 0.000 1.295 280 Y HN 0.450 nan 8.280 nan 0.000 0.487 281 I N -1.253 119.433 120.570 0.192 0.000 2.865 281 I HA 0.645 4.815 4.170 0.000 0.000 0.302 281 I C -1.575 174.561 176.117 0.031 0.000 1.140 281 I CA -1.133 60.206 61.300 0.064 0.000 1.021 281 I CB 2.528 40.503 38.000 -0.042 0.000 1.233 281 I HN 0.512 nan 8.210 nan 0.000 0.427 282 Q N 2.725 122.555 119.800 0.050 0.000 2.309 282 Q HA 0.737 5.077 4.340 0.000 0.000 0.264 282 Q C -1.363 174.753 176.000 0.194 0.000 1.008 282 Q CA -1.013 54.887 55.803 0.162 0.000 0.853 282 Q CB 3.276 32.218 28.738 0.340 0.000 1.314 282 Q HN 0.587 nan 8.270 nan 0.000 0.448 283 V N 3.004 123.016 119.914 0.162 0.000 2.604 283 V HA 0.527 4.647 4.120 0.000 0.000 0.305 283 V C -0.654 175.494 176.094 0.090 0.000 1.043 283 V CA -0.668 61.654 62.300 0.037 0.000 0.888 283 V CB 1.872 33.478 31.823 -0.362 0.000 0.995 283 V HN 0.773 nan 8.190 nan 0.000 0.429 284 M N 4.841 124.423 119.600 -0.029 0.000 2.151 284 M HA 0.458 4.938 4.480 0.000 0.000 0.290 284 M C 0.088 176.393 176.300 0.009 0.000 0.965 284 M CA -0.321 54.840 55.300 -0.231 0.000 0.930 284 M CB 1.939 33.860 32.600 -1.131 0.000 1.560 284 M HN 0.893 nan 8.290 nan 0.000 0.438 285 T N 1.042 115.646 114.554 0.083 0.000 2.813 285 T HA 0.223 4.573 4.350 0.000 0.000 0.297 285 T C 0.759 175.611 174.700 0.253 0.000 1.036 285 T CA -0.222 61.987 62.100 0.180 0.000 1.044 285 T CB 0.457 69.412 68.868 0.146 0.000 0.993 285 T HN 0.539 nan 8.240 nan 0.000 0.535 286 F N 1.147 121.115 119.950 0.029 0.000 2.216 286 F HA -0.005 4.522 4.527 0.000 0.000 0.300 286 F C 2.408 178.260 175.800 0.087 0.000 1.085 286 F CA 0.947 59.007 58.000 0.099 0.000 1.326 286 F CB -0.977 38.049 39.000 0.044 0.000 1.027 286 F HN 0.516 nan 8.300 nan 0.000 0.497 287 N N 0.083 118.918 118.700 0.225 0.000 2.142 287 N HA -0.152 4.588 4.740 0.000 0.000 0.186 287 N C 1.816 177.376 175.510 0.084 0.000 1.023 287 N CA 1.106 54.234 53.050 0.130 0.000 0.852 287 N CB -0.547 37.998 38.487 0.096 0.000 0.998 287 N HN 0.400 nan 8.380 nan 0.000 0.424 288 Q N 0.180 120.024 119.800 0.075 0.000 2.167 288 Q HA 0.066 4.406 4.340 0.000 0.000 0.202 288 Q C 1.950 177.934 176.000 -0.026 0.000 0.970 288 Q CA 1.237 57.069 55.803 0.048 0.000 0.855 288 Q CB -0.101 28.688 28.738 0.084 0.000 0.911 288 Q HN 0.375 nan 8.270 nan 0.000 0.438 289 A N 1.124 123.897 122.820 -0.079 0.000 2.019 289 A HA -0.186 4.134 4.320 0.000 0.000 0.219 289 A C 1.800 179.329 177.584 -0.092 0.000 1.164 289 A CA 1.161 53.079 52.037 -0.199 0.000 0.644 289 A CB -0.146 18.758 19.000 -0.159 0.000 0.805 289 A HN 0.186 nan 8.150 nan 0.000 0.449 290 E N -0.456 119.744 120.200 0.001 0.000 2.216 290 E HA -0.087 4.263 4.350 0.000 0.000 0.192 290 E C 2.003 178.612 176.600 0.015 0.000 0.988 290 E CA 1.618 58.031 56.400 0.023 0.000 0.834 290 E CB -0.455 29.276 29.700 0.051 0.000 0.772 290 E HN 0.814 nan 8.360 nan 0.000 0.479 291 T N -2.299 112.271 114.554 0.026 0.000 3.060 291 T HA 0.096 4.446 4.350 0.000 0.000 0.249 291 T C 0.697 175.415 174.700 0.030 0.000 1.079 291 T CA -0.507 61.603 62.100 0.018 0.000 1.013 291 T CB -0.491 68.389 68.868 0.021 0.000 0.975 291 T HN -0.019 nan 8.240 nan 0.000 0.518 292 F N 4.732 124.603 119.950 -0.132 0.000 2.623 292 F HA 0.168 4.695 4.527 -0.000 0.000 0.383 292 F C -0.871 174.818 175.800 -0.185 0.000 1.077 292 F CA -2.053 55.855 58.000 -0.154 0.000 1.268 292 F CB 1.002 39.859 39.000 -0.239 0.000 1.053 292 F HN -0.011 nan 8.300 nan 0.000 0.571 293 P HA -0.126 nan 4.420 nan 0.000 0.228 293 P C -0.457 176.211 177.300 -1.052 0.000 1.151 293 P CA 1.356 63.931 63.100 -0.874 0.000 0.770 293 P CB -0.065 31.019 31.700 -1.026 0.000 0.786 294 F N -1.078 118.542 119.950 -0.549 0.000 2.764 294 F HA 0.388 4.915 4.527 0.000 0.000 0.347 294 F C 0.756 176.590 175.800 0.057 0.000 1.151 294 F CA -1.626 56.248 58.000 -0.209 0.000 1.021 294 F CB -0.302 38.590 39.000 -0.180 0.000 1.438 294 F HN -0.373 nan 8.300 nan 0.000 0.516 295 N N 3.241 122.121 118.700 0.300 0.000 2.420 295 N HA 0.198 4.938 4.740 0.000 0.000 0.262 295 N C -1.821 173.765 175.510 0.127 0.000 1.144 295 N CA -2.199 50.933 53.050 0.138 0.000 0.952 295 N CB 0.861 39.415 38.487 0.113 0.000 1.081 295 N HN 0.151 nan 8.380 nan 0.000 0.480 296 P HA -0.066 nan 4.420 nan 0.000 0.228 296 P C 0.003 177.049 177.300 -0.422 0.000 1.151 296 P CA 0.961 63.768 63.100 -0.487 0.000 0.770 296 P CB -0.043 31.027 31.700 -1.049 0.000 0.786 297 F N -0.561 119.378 119.950 -0.019 0.000 2.641 297 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 297 F C 0.772 176.560 175.800 -0.021 0.000 1.098 297 F CA -1.302 56.650 58.000 -0.080 0.000 1.318 297 F CB -0.613 38.300 39.000 -0.145 0.000 1.035 297 F HN -0.159 nan 8.300 nan 0.000 0.551 298 D N 1.384 121.857 120.400 0.121 0.000 2.339 298 D HA 0.046 4.686 4.640 0.000 0.000 0.241 298 D C 1.128 177.457 176.300 0.049 0.000 1.183 298 D CA -0.039 54.019 54.000 0.097 0.000 0.859 298 D CB 1.067 41.926 40.800 0.098 0.000 1.067 298 D HN 0.103 nan 8.370 nan 0.000 0.484 299 L N 4.001 125.251 121.223 0.044 0.000 2.549 299 L HA -0.053 4.287 4.340 0.000 0.000 0.230 299 L C 1.967 178.804 176.870 -0.056 0.000 1.162 299 L CA 1.581 56.411 54.840 -0.017 0.000 0.834 299 L CB -0.643 41.429 42.059 0.022 0.000 0.947 299 L HN 0.623 nan 8.230 nan 0.000 0.452 300 T N -4.167 110.370 114.554 -0.027 0.000 3.144 300 T HA 0.140 4.490 4.350 0.000 0.000 0.249 300 T C 0.642 175.338 174.700 -0.007 0.000 1.089 300 T CA -0.286 61.784 62.100 -0.051 0.000 0.989 300 T CB -0.059 68.791 68.868 -0.030 0.000 0.992 300 T HN -0.029 nan 8.240 nan 0.000 0.540 301 K N 1.788 122.169 120.400 -0.033 0.000 2.328 301 K HA 0.664 4.984 4.320 0.000 0.000 0.246 301 K C -0.335 176.267 176.600 0.002 0.000 0.955 301 K CA -0.787 55.503 56.287 0.005 0.000 0.817 301 K CB 2.572 35.103 32.500 0.052 0.000 1.208 301 K HN 0.180 nan 8.250 nan 0.000 0.432 302 V N -2.086 117.880 119.914 0.086 0.000 2.994 302 V HA 0.612 4.732 4.120 0.000 0.000 0.318 302 V C -1.054 175.251 176.094 0.351 0.000 1.085 302 V CA -1.007 61.321 62.300 0.046 0.000 0.998 302 V CB 1.668 33.480 31.823 -0.018 0.000 1.063 302 V HN 0.552 nan 8.190 nan 0.000 0.447 303 W N 1.554 122.891 121.300 0.061 0.000 2.308 303 W HA 0.571 5.231 4.660 0.000 0.000 0.311 303 W C -2.500 174.170 176.519 0.251 0.000 1.088 303 W CA -2.796 54.605 57.345 0.093 0.000 1.309 303 W CB 0.088 29.411 29.460 -0.228 0.000 1.229 303 W HN 0.431 nan 8.180 nan 0.000 0.427 304 P HA -0.079 nan 4.420 nan 0.000 0.261 304 P C 0.949 178.481 177.300 0.387 0.000 1.183 304 P CA 0.842 64.142 63.100 0.334 0.000 0.761 304 P CB 0.397 32.281 31.700 0.308 0.000 0.785 305 H N 3.028 122.218 119.070 0.199 0.000 2.422 305 H HA -0.224 4.332 4.556 -0.000 0.000 0.298 305 H C 1.899 177.273 175.328 0.077 0.000 1.098 305 H CA 1.403 57.522 56.048 0.119 0.000 1.315 305 H CB 0.122 29.909 29.762 0.042 0.000 1.382 305 H HN 0.490 nan 8.280 nan 0.000 0.523 306 K N 0.531 121.045 120.400 0.190 0.000 2.211 306 K HA -0.106 4.215 4.320 0.000 0.000 0.203 306 K C 0.999 177.610 176.600 0.017 0.000 1.050 306 K CA 1.923 58.262 56.287 0.087 0.000 0.945 306 K CB 0.297 32.837 32.500 0.067 0.000 0.732 306 K HN 0.235 nan 8.250 nan 0.000 0.451 307 D N -0.534 119.874 120.400 0.013 0.000 2.301 307 D HA -0.005 4.635 4.640 0.000 0.000 0.206 307 D C -0.269 175.672 176.300 -0.599 0.000 0.979 307 D CA 0.769 54.621 54.000 -0.246 0.000 0.874 307 D CB 0.301 40.994 40.800 -0.179 0.000 0.968 307 D HN 0.243 nan 8.370 nan 0.000 0.510 308 Y N 0.391 120.758 120.300 0.111 0.000 2.705 308 Y HA 0.321 4.871 4.550 0.000 0.000 0.355 308 Y C -2.436 173.519 175.900 0.091 0.000 1.039 308 Y CA -2.368 55.793 58.100 0.102 0.000 1.233 308 Y CB 1.434 39.998 38.460 0.172 0.000 1.103 308 Y HN -0.222 nan 8.280 nan 0.000 0.624 309 P HA 0.003 nan 4.420 nan 0.000 0.266 309 P C -0.128 177.131 177.300 -0.069 0.000 1.195 309 P CA 0.070 63.163 63.100 -0.011 0.000 0.768 309 P CB 0.893 32.585 31.700 -0.012 0.000 0.838 310 L N 3.655 124.728 121.223 -0.249 0.000 2.410 310 L HA 0.202 4.542 4.340 0.000 0.000 0.273 310 L C 0.500 177.330 176.870 -0.066 0.000 1.152 310 L CA 0.147 54.801 54.840 -0.310 0.000 0.855 310 L CB -0.161 41.444 42.059 -0.758 0.000 1.129 310 L HN 0.266 nan 8.230 nan 0.000 0.463 311 I N 5.777 126.389 120.570 0.071 0.000 2.355 311 I HA 0.285 4.455 4.170 0.000 0.000 0.288 311 I C -1.992 174.251 176.117 0.210 0.000 0.999 311 I CA -2.106 59.269 61.300 0.125 0.000 1.163 311 I CB 1.778 39.837 38.000 0.100 0.000 1.316 311 I HN 0.359 nan 8.210 nan 0.000 0.454 312 P HA 0.050 nan 4.420 nan 0.000 0.268 312 P C 0.141 177.346 177.300 -0.159 0.000 1.204 312 P CA 0.094 63.060 63.100 -0.223 0.000 0.768 312 P CB 2.122 33.462 31.700 -0.599 0.000 0.842 313 V N 1.935 121.883 119.914 0.058 0.000 3.058 313 V HA 0.419 4.539 4.120 0.000 0.000 0.233 313 V C 1.117 177.419 176.094 0.346 0.000 1.255 313 V CA 1.336 63.806 62.300 0.284 0.000 1.267 313 V CB 0.144 32.246 31.823 0.465 0.000 1.049 313 V HN 0.843 nan 8.190 nan 0.000 0.486 314 G N -0.363 108.647 108.800 0.351 0.000 2.588 314 G HA2 0.497 4.457 3.960 0.000 0.000 0.281 314 G HA3 0.497 4.457 3.960 0.000 0.000 0.281 314 G C -1.922 173.085 174.900 0.179 0.000 1.223 314 G CA -0.436 44.753 45.100 0.148 0.000 0.871 314 G HN -0.035 nan 8.290 nan 0.000 0.492 315 K N 0.017 120.434 120.400 0.028 0.000 2.464 315 K HA 0.545 4.865 4.320 0.000 0.000 0.253 315 K C -1.387 175.321 176.600 0.181 0.000 0.933 315 K CA -0.556 55.821 56.287 0.150 0.000 0.801 315 K CB 2.594 35.144 32.500 0.084 0.000 1.271 315 K HN 0.353 nan 8.250 nan 0.000 0.430 316 L N 2.414 123.812 121.223 0.291 0.000 2.296 316 L HA 0.538 4.878 4.340 0.000 0.000 0.286 316 L C -0.589 176.376 176.870 0.158 0.000 1.023 316 L CA -1.128 53.841 54.840 0.215 0.000 0.812 316 L CB 1.763 43.968 42.059 0.243 0.000 1.223 316 L HN 0.161 nan 8.230 nan 0.000 0.421 317 V N 5.001 124.819 119.914 -0.161 0.000 2.531 317 V HA 0.424 4.544 4.120 0.000 0.000 0.301 317 V C -0.221 175.762 176.094 -0.184 0.000 1.034 317 V CA -0.457 61.709 62.300 -0.223 0.000 0.865 317 V CB 2.307 33.737 31.823 -0.655 0.000 0.995 317 V HN 0.524 nan 8.190 nan 0.000 0.424 318 L N 5.358 126.612 121.223 0.052 0.000 2.276 318 L HA 0.525 4.865 4.340 0.000 0.000 0.286 318 L C 0.270 177.129 176.870 -0.018 0.000 1.024 318 L CA -0.322 54.552 54.840 0.056 0.000 0.826 318 L CB 1.320 43.506 42.059 0.212 0.000 1.211 318 L HN 0.882 nan 8.230 nan 0.000 0.422 319 N N 2.490 121.076 118.700 -0.191 0.000 2.194 319 N HA 0.119 4.859 4.740 0.000 0.000 0.231 319 N C -0.115 175.214 175.510 -0.301 0.000 1.247 319 N CA -0.484 52.197 53.050 -0.615 0.000 0.884 319 N CB 0.664 38.475 38.487 -1.127 0.000 1.146 319 N HN 0.472 nan 8.380 nan 0.000 0.516 320 R N 0.265 120.744 120.500 -0.036 0.000 2.533 320 R HA 0.362 4.702 4.340 0.000 0.000 0.288 320 R C -1.384 175.012 176.300 0.159 0.000 1.039 320 R CA -0.528 55.604 56.100 0.052 0.000 0.909 320 R CB 0.960 31.305 30.300 0.074 0.000 1.195 320 R HN -0.011 nan 8.270 nan 0.000 0.438 321 N N 3.289 122.035 118.700 0.075 0.000 2.493 321 N HA 0.341 5.081 4.740 0.000 0.000 0.275 321 N C -2.442 173.231 175.510 0.271 0.000 1.186 321 N CA -1.525 51.586 53.050 0.101 0.000 0.978 321 N CB 1.059 39.387 38.487 -0.265 0.000 1.184 321 N HN 0.377 nan 8.380 nan 0.000 0.487 322 P HA 0.092 nan 4.420 nan 0.000 0.272 322 P C 0.594 178.074 177.300 0.301 0.000 1.223 322 P CA -0.298 63.037 63.100 0.391 0.000 0.784 322 P CB 0.917 32.870 31.700 0.421 0.000 0.923 323 V N 0.680 120.705 119.914 0.185 0.000 2.575 323 V HA 0.047 4.167 4.120 0.000 0.000 0.242 323 V C 0.884 177.095 176.094 0.196 0.000 1.045 323 V CA 1.208 63.617 62.300 0.182 0.000 1.065 323 V CB -0.484 31.401 31.823 0.103 0.000 0.717 323 V HN 0.637 nan 8.190 nan 0.000 0.467 324 N N -1.063 117.742 118.700 0.175 0.000 2.491 324 N HA 0.135 4.875 4.740 0.000 0.000 0.274 324 N C 0.247 175.907 175.510 0.249 0.000 1.023 324 N CA -0.375 52.793 53.050 0.198 0.000 0.902 324 N CB 1.870 40.451 38.487 0.156 0.000 1.267 324 N HN 0.253 nan 8.380 nan 0.000 0.503 325 Y N 4.490 124.896 120.300 0.176 0.000 2.128 325 Y HA -0.254 4.297 4.550 0.000 0.000 0.284 325 Y C 1.764 177.768 175.900 0.173 0.000 1.154 325 Y CA 1.846 60.054 58.100 0.180 0.000 1.149 325 Y CB -0.150 38.407 38.460 0.161 0.000 0.976 325 Y HN 0.657 nan 8.280 nan 0.000 0.505 326 F N 0.355 120.476 119.950 0.286 0.000 2.095 326 F HA -0.251 4.277 4.527 0.000 0.000 0.298 326 F C 2.343 178.176 175.800 0.054 0.000 1.104 326 F CA 1.934 60.037 58.000 0.171 0.000 1.232 326 F CB -0.742 38.347 39.000 0.148 0.000 0.987 326 F HN 0.098 nan 8.300 nan 0.000 0.475 327 A N -0.359 122.565 122.820 0.174 0.000 1.930 327 A HA -0.154 4.166 4.320 0.000 0.000 0.217 327 A C 2.012 179.566 177.584 -0.051 0.000 1.175 327 A CA 1.889 53.957 52.037 0.051 0.000 0.627 327 A CB -0.638 18.437 19.000 0.125 0.000 0.815 327 A HN 0.590 nan 8.150 nan 0.000 0.443 328 E N -1.295 118.896 120.200 -0.016 0.000 2.364 328 E HA 0.108 4.458 4.350 0.000 0.000 0.196 328 E C 1.400 177.998 176.600 -0.004 0.000 0.990 328 E CA 0.636 57.067 56.400 0.051 0.000 0.886 328 E CB 0.455 30.254 29.700 0.164 0.000 0.866 328 E HN 0.417 nan 8.360 nan 0.000 0.493 329 V N 0.114 119.875 119.914 -0.256 0.000 2.948 329 V HA -0.040 4.080 4.120 0.000 0.000 0.234 329 V C 1.978 177.813 176.094 -0.431 0.000 1.205 329 V CA 0.659 62.689 62.300 -0.450 0.000 1.234 329 V CB 0.046 31.296 31.823 -0.955 0.000 1.020 329 V HN -0.000 nan 8.190 nan 0.000 0.491 330 E N 1.059 120.965 120.200 -0.490 0.000 2.110 330 E HA -0.226 4.125 4.350 0.000 0.000 0.193 330 E C 2.095 178.476 176.600 -0.366 0.000 0.988 330 E CA 1.675 57.889 56.400 -0.311 0.000 0.804 330 E CB -0.160 29.394 29.700 -0.243 0.000 0.745 330 E HN 0.626 nan 8.360 nan 0.000 0.458 331 Q N -0.391 119.130 119.800 -0.466 0.000 2.425 331 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 331 Q C 0.395 176.240 176.000 -0.259 0.000 0.933 331 Q CA -0.247 55.336 55.803 -0.367 0.000 0.939 331 Q CB 0.281 28.793 28.738 -0.376 0.000 1.044 331 Q HN 0.357 nan 8.270 nan 0.000 0.513 332 I N 1.123 121.536 120.570 -0.262 0.000 2.692 332 I HA 0.074 4.244 4.170 0.000 0.000 0.284 332 I C -0.666 175.190 176.117 -0.435 0.000 1.159 332 I CA -0.133 60.961 61.300 -0.342 0.000 1.423 332 I CB 0.596 38.370 38.000 -0.377 0.000 1.380 332 I HN -0.044 nan 8.210 nan 0.000 0.580 333 A N 7.660 130.118 122.820 -0.602 0.000 2.353 333 A HA 0.666 4.986 4.320 0.000 0.000 0.299 333 A C -1.336 175.872 177.584 -0.626 0.000 1.089 333 A CA -0.409 51.190 52.037 -0.729 0.000 0.736 333 A CB 0.574 18.933 19.000 -1.067 0.000 1.195 333 A HN 0.577 nan 8.150 nan 0.000 0.447 334 F N 1.639 121.547 119.950 -0.071 0.000 2.444 334 F HA 0.451 4.978 4.527 -0.000 0.000 0.342 334 F C -0.223 175.652 175.800 0.126 0.000 1.121 334 F CA -0.375 57.609 58.000 -0.026 0.000 0.997 334 F CB 2.110 41.049 39.000 -0.102 0.000 1.130 334 F HN 0.428 nan 8.300 nan 0.000 0.454 335 D N 5.130 125.641 120.400 0.184 0.000 2.425 335 D HA 0.234 4.874 4.640 0.000 0.000 0.240 335 D C -2.030 174.231 176.300 -0.065 0.000 1.080 335 D CA -1.560 52.495 54.000 0.092 0.000 0.836 335 D CB 2.078 42.994 40.800 0.193 0.000 1.125 335 D HN 0.170 nan 8.370 nan 0.000 0.525 336 P HA -0.149 nan 4.420 nan 0.000 0.221 336 P C 1.315 178.630 177.300 0.025 0.000 1.145 336 P CA 1.039 64.055 63.100 -0.140 0.000 0.795 336 P CB 0.275 31.817 31.700 -0.263 0.000 0.775 337 S N -2.648 113.064 115.700 0.020 0.000 2.555 337 S HA -0.004 4.466 4.470 0.000 0.000 0.230 337 S C 0.980 175.629 174.600 0.082 0.000 0.978 337 S CA 0.242 58.482 58.200 0.067 0.000 0.934 337 S CB -0.954 62.288 63.200 0.070 0.000 0.766 337 S HN 0.046 nan 8.310 nan 0.000 0.533 338 N N 2.346 121.096 118.700 0.084 0.000 2.605 338 N HA 0.378 5.118 4.740 0.000 0.000 0.258 338 N C -1.041 174.557 175.510 0.146 0.000 1.156 338 N CA 0.472 53.574 53.050 0.087 0.000 1.008 338 N CB 0.108 38.633 38.487 0.063 0.000 1.354 338 N HN 0.525 nan 8.380 nan 0.000 0.509 339 M N 2.678 122.332 119.600 0.089 0.000 2.197 339 M HA 0.384 4.864 4.480 0.000 0.000 0.301 339 M C -2.288 173.964 176.300 -0.081 0.000 0.987 339 M CA -1.652 53.655 55.300 0.012 0.000 0.921 339 M CB 2.887 35.507 32.600 0.033 0.000 1.569 339 M HN 0.111 nan 8.290 nan 0.000 0.431 340 P HA 0.426 nan 4.420 nan 0.000 0.278 340 P C -2.841 174.355 177.300 -0.173 0.000 1.266 340 P CA -1.571 61.425 63.100 -0.173 0.000 0.807 340 P CB -0.429 31.134 31.700 -0.228 0.000 1.094 341 P HA 0.093 nan 4.420 nan 0.000 0.262 341 P C 0.924 178.160 177.300 -0.105 0.000 1.182 341 P CA 1.521 64.573 63.100 -0.079 0.000 0.761 341 P CB -0.260 31.408 31.700 -0.053 0.000 0.795 342 G N 2.516 111.275 108.800 -0.068 0.000 2.253 342 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 342 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 342 G C -0.056 174.813 174.900 -0.052 0.000 0.997 342 G CA -0.411 44.660 45.100 -0.048 0.000 0.640 342 G HN 0.481 nan 8.290 nan 0.000 0.496 343 I N 1.113 121.613 120.570 -0.117 0.000 2.499 343 I HA 0.605 4.775 4.170 0.000 0.000 0.288 343 I C -0.391 175.730 176.117 0.007 0.000 1.048 343 I CA -0.672 60.571 61.300 -0.095 0.000 1.062 343 I CB 2.064 39.811 38.000 -0.421 0.000 1.238 343 I HN 0.112 nan 8.210 nan 0.000 0.426 344 E N 3.233 123.517 120.200 0.140 0.000 2.445 344 E HA 0.744 5.094 4.350 0.000 0.000 0.273 344 E C -0.927 175.851 176.600 0.296 0.000 0.961 344 E CA -1.081 55.428 56.400 0.181 0.000 0.807 344 E CB 2.306 32.095 29.700 0.148 0.000 1.362 344 E HN 0.622 nan 8.360 nan 0.000 0.453 345 A N 0.827 123.776 122.820 0.215 0.000 2.332 345 A HA 0.501 4.821 4.320 0.000 0.000 0.258 345 A C 0.110 177.747 177.584 0.088 0.000 1.087 345 A CA -0.142 51.974 52.037 0.132 0.000 0.802 345 A CB 0.480 19.500 19.000 0.035 0.000 1.042 345 A HN 0.517 nan 8.150 nan 0.000 0.489 346 S N 0.038 115.697 115.700 -0.068 0.000 2.747 346 S HA 0.640 5.110 4.470 0.000 0.000 0.300 346 S C -2.498 171.901 174.600 -0.335 0.000 1.121 346 S CA -1.254 56.862 58.200 -0.139 0.000 0.995 346 S CB 1.223 64.302 63.200 -0.201 0.000 1.113 346 S HN 0.323 nan 8.310 nan 0.000 0.547 347 P HA 0.138 nan 4.420 nan 0.000 0.247 347 P C -0.429 176.638 177.300 -0.389 0.000 1.225 347 P CA 0.214 62.993 63.100 -0.535 0.000 0.768 347 P CB -0.276 31.015 31.700 -0.682 0.000 1.020 348 D N 0.804 121.009 120.400 -0.325 0.000 2.502 348 D HA -0.085 4.555 4.640 0.000 0.000 0.249 348 D C 1.057 177.278 176.300 -0.131 0.000 1.188 348 D CA 0.517 54.449 54.000 -0.114 0.000 0.890 348 D CB 0.698 41.441 40.800 -0.094 0.000 1.140 348 D HN 0.074 nan 8.370 nan 0.000 0.505 349 K N 3.616 123.985 120.400 -0.051 0.000 2.113 349 K HA -0.172 4.148 4.320 0.000 0.000 0.208 349 K C 1.984 178.563 176.600 -0.035 0.000 1.047 349 K CA 1.008 57.273 56.287 -0.037 0.000 0.928 349 K CB -0.016 32.495 32.500 0.019 0.000 0.716 349 K HN 0.530 nan 8.250 nan 0.000 0.446 350 M N 0.450 120.049 119.600 -0.003 0.000 2.099 350 M HA -0.124 4.356 4.480 0.000 0.000 0.262 350 M C 2.368 178.587 176.300 -0.135 0.000 1.067 350 M CA 1.164 56.475 55.300 0.018 0.000 1.124 350 M CB -0.844 31.852 32.600 0.161 0.000 1.353 350 M HN 0.164 nan 8.290 nan 0.000 0.410 351 L N 1.039 122.002 121.223 -0.433 0.000 2.046 351 L HA -0.181 4.159 4.340 0.000 0.000 0.208 351 L C 2.455 179.130 176.870 -0.324 0.000 1.077 351 L CA 1.832 56.215 54.840 -0.761 0.000 0.747 351 L CB -0.843 40.577 42.059 -1.065 0.000 0.896 351 L HN 0.288 nan 8.230 nan 0.000 0.432 352 Q N -0.141 119.527 119.800 -0.220 0.000 2.096 352 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 352 Q C 2.126 178.103 176.000 -0.038 0.000 0.982 352 Q CA 1.710 57.445 55.803 -0.114 0.000 0.850 352 Q CB -0.839 27.835 28.738 -0.106 0.000 0.901 352 Q HN 0.691 nan 8.270 nan 0.000 0.422 353 G N 0.848 109.630 108.800 -0.030 0.000 2.408 353 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 353 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 353 G C 1.512 176.461 174.900 0.082 0.000 1.150 353 G CA 0.346 45.469 45.100 0.039 0.000 0.776 353 G HN 0.277 nan 8.290 nan 0.000 0.542 354 R N -0.107 120.403 120.500 0.017 0.000 2.148 354 R HA 0.119 4.459 4.340 0.000 0.000 0.227 354 R C 2.470 178.837 176.300 0.111 0.000 1.103 354 R CA 0.436 56.601 56.100 0.109 0.000 0.983 354 R CB -0.388 29.933 30.300 0.034 0.000 0.874 354 R HN 0.333 nan 8.270 nan 0.000 0.451 355 L N -0.311 120.942 121.223 0.050 0.000 2.127 355 L HA -0.200 4.140 4.340 0.000 0.000 0.211 355 L C 2.210 179.160 176.870 0.133 0.000 1.089 355 L CA 1.250 56.130 54.840 0.068 0.000 0.757 355 L CB -0.359 41.733 42.059 0.055 0.000 0.899 355 L HN 0.175 nan 8.230 nan 0.000 0.434 356 F N 0.425 120.398 119.950 0.038 0.000 2.188 356 F HA 0.078 4.605 4.527 0.000 0.000 0.289 356 F C 2.460 178.287 175.800 0.044 0.000 1.082 356 F CA 0.802 58.825 58.000 0.039 0.000 1.282 356 F CB -0.390 38.618 39.000 0.014 0.000 1.060 356 F HN -0.077 nan 8.300 nan 0.000 0.493 357 A N 0.153 122.848 122.820 -0.208 0.000 1.892 357 A HA -0.247 4.073 4.320 0.000 0.000 0.218 357 A C 2.123 179.459 177.584 -0.413 0.000 1.188 357 A CA 2.157 53.974 52.037 -0.367 0.000 0.631 357 A CB -1.722 17.180 19.000 -0.164 0.000 0.822 357 A HN 0.623 nan 8.150 nan 0.000 0.447 358 Y N -0.219 119.871 120.300 -0.349 0.000 2.133 358 Y HA -0.098 4.452 4.550 0.000 0.000 0.287 358 Y C -0.064 175.534 175.900 -0.503 0.000 1.134 358 Y CA 1.656 59.494 58.100 -0.437 0.000 1.133 358 Y CB -1.415 36.927 38.460 -0.198 0.000 0.987 358 Y HN 0.290 nan 8.280 nan 0.000 0.502 359 P HA -0.144 nan 4.420 nan 0.000 0.218 359 P C 0.794 178.000 177.300 -0.156 0.000 1.149 359 P CA 2.037 65.165 63.100 0.047 0.000 0.817 359 P CB 0.013 31.786 31.700 0.121 0.000 0.785 360 D N -1.533 118.652 120.400 -0.358 0.000 2.084 360 D HA -0.158 4.482 4.640 0.000 0.000 0.194 360 D C 2.038 178.164 176.300 -0.289 0.000 0.990 360 D CA 1.597 55.356 54.000 -0.401 0.000 0.826 360 D CB -0.825 39.454 40.800 -0.867 0.000 0.971 360 D HN -0.050 nan 8.370 nan 0.000 0.453 361 T N -1.846 112.477 114.554 -0.385 0.000 2.867 361 T HA -0.130 4.220 4.350 0.000 0.000 0.268 361 T C 1.526 176.076 174.700 -0.249 0.000 1.057 361 T CA 1.450 63.376 62.100 -0.289 0.000 1.136 361 T CB -0.408 68.240 68.868 -0.368 0.000 0.874 361 T HN 0.342 nan 8.240 nan 0.000 0.466 362 H N -0.035 118.830 119.070 -0.342 0.000 2.423 362 H HA 0.109 4.665 4.556 -0.000 0.000 0.297 362 H C 2.626 177.642 175.328 -0.519 0.000 1.075 362 H CA 0.942 56.617 56.048 -0.622 0.000 1.342 362 H CB 0.143 29.121 29.762 -1.307 0.000 1.395 362 H HN 0.239 nan 8.280 nan 0.000 0.530 363 R N -0.511 119.881 120.500 -0.180 0.000 2.148 363 R HA -0.141 4.199 4.340 0.000 0.000 0.227 363 R C 1.967 178.286 176.300 0.032 0.000 1.103 363 R CA 1.449 57.560 56.100 0.019 0.000 0.983 363 R CB -0.102 30.244 30.300 0.078 0.000 0.874 363 R HN 0.478 nan 8.270 nan 0.000 0.451 364 H N 0.459 119.484 119.070 -0.074 0.000 2.306 364 H HA 0.059 4.615 4.556 0.000 0.000 0.307 364 H C 2.165 177.469 175.328 -0.040 0.000 1.061 364 H CA 1.387 57.406 56.048 -0.048 0.000 1.359 364 H CB 0.090 29.816 29.762 -0.059 0.000 1.407 364 H HN -0.070 nan 8.280 nan 0.000 0.517 365 R N -0.232 120.118 120.500 -0.251 0.000 2.081 365 R HA -0.053 4.287 4.340 0.000 0.000 0.235 365 R C 1.681 177.879 176.300 -0.170 0.000 1.131 365 R CA 1.962 57.910 56.100 -0.254 0.000 0.960 365 R CB -0.044 30.216 30.300 -0.068 0.000 0.856 365 R HN 0.436 nan 8.270 nan 0.000 0.436 366 L N -1.814 119.339 121.223 -0.116 0.000 2.347 366 L HA 0.388 4.728 4.340 0.000 0.000 0.196 366 L C 0.857 177.720 176.870 -0.012 0.000 1.072 366 L CA 0.324 55.130 54.840 -0.057 0.000 0.817 366 L CB 0.467 42.500 42.059 -0.042 0.000 1.029 366 L HN 0.452 nan 8.230 nan 0.000 0.478 367 G N -1.725 107.087 108.800 0.019 0.000 2.345 367 G HA2 0.045 4.005 3.960 0.000 0.000 0.310 367 G HA3 0.045 4.005 3.960 0.000 0.000 0.310 367 G C -2.712 172.261 174.900 0.122 0.000 1.476 367 G CA -0.752 44.375 45.100 0.046 0.000 0.978 367 G HN -0.265 nan 8.290 nan 0.000 0.656 368 P HA -0.082 nan 4.420 nan 0.000 0.216 368 P C 1.024 178.334 177.300 0.016 0.000 1.153 368 P CA 1.192 64.335 63.100 0.072 0.000 0.858 368 P CB 0.174 31.886 31.700 0.020 0.000 0.789 369 N N -1.128 117.514 118.700 -0.097 0.000 2.451 369 N HA 0.036 4.776 4.740 0.000 0.000 0.264 369 N C 0.923 176.280 175.510 -0.255 0.000 1.167 369 N CA -0.160 52.668 53.050 -0.370 0.000 0.898 369 N CB -0.451 37.648 38.487 -0.647 0.000 1.176 369 N HN 0.368 nan 8.380 nan 0.000 0.507 370 Y N -0.849 119.373 120.300 -0.129 0.000 2.384 370 Y HA -0.042 4.508 4.550 0.000 0.000 0.289 370 Y C 1.547 177.407 175.900 -0.066 0.000 1.152 370 Y CA 0.834 58.881 58.100 -0.088 0.000 1.258 370 Y CB -0.474 37.938 38.460 -0.080 0.000 0.979 370 Y HN 0.016 nan 8.280 nan 0.000 0.549 371 L N 0.149 120.981 121.223 -0.652 0.000 2.465 371 L HA -0.109 4.231 4.340 0.000 0.000 0.224 371 L C 1.975 178.830 176.870 -0.025 0.000 1.145 371 L CA 0.872 55.472 54.840 -0.399 0.000 0.834 371 L CB -0.626 41.168 42.059 -0.441 0.000 0.944 371 L HN 0.486 nan 8.230 nan 0.000 0.451 372 H N -0.481 118.507 119.070 -0.137 0.000 2.512 372 H HA 0.129 4.685 4.556 -0.000 0.000 0.279 372 H C 0.859 176.161 175.328 -0.044 0.000 0.999 372 H CA -0.472 55.533 56.048 -0.071 0.000 1.283 372 H CB 0.446 30.179 29.762 -0.048 0.000 1.421 372 H HN 0.206 nan 8.280 nan 0.000 0.554 373 I N 2.781 123.402 120.570 0.086 0.000 2.668 373 I HA -0.090 4.080 4.170 0.000 0.000 0.285 373 I C -1.376 174.751 176.117 0.016 0.000 1.168 373 I CA -1.347 59.977 61.300 0.041 0.000 1.424 373 I CB 0.813 38.824 38.000 0.019 0.000 1.377 373 I HN -0.040 nan 8.210 nan 0.000 0.560 374 P HA -0.272 nan 4.420 nan 0.000 0.219 374 P C 1.717 179.001 177.300 -0.025 0.000 1.161 374 P CA 1.233 64.307 63.100 -0.043 0.000 0.909 374 P CB 0.159 31.812 31.700 -0.077 0.000 0.793 375 V N -0.649 119.257 119.914 -0.014 0.000 2.720 375 V HA -0.173 3.947 4.120 0.000 0.000 0.256 375 V C 1.457 177.632 176.094 0.135 0.000 1.082 375 V CA 1.965 64.300 62.300 0.059 0.000 1.101 375 V CB -0.966 30.886 31.823 0.049 0.000 0.693 375 V HN 0.131 nan 8.190 nan 0.000 0.479 376 N N -1.162 117.567 118.700 0.048 0.000 2.353 376 N HA 0.074 4.814 4.740 0.000 0.000 0.185 376 N C 0.469 176.020 175.510 0.069 0.000 1.098 376 N CA 0.308 53.363 53.050 0.008 0.000 0.872 376 N CB -0.305 38.152 38.487 -0.051 0.000 0.970 376 N HN 0.393 nan 8.380 nan 0.000 0.467 377 C N 3.605 122.982 119.300 0.127 0.000 2.648 377 C HA 0.122 4.582 4.460 0.000 0.000 0.419 377 C C -1.587 173.551 174.990 0.247 0.000 1.352 377 C CA -0.910 58.187 59.018 0.132 0.000 1.816 377 C CB 0.614 28.411 27.740 0.095 0.000 2.598 377 C HN 0.273 nan 8.230 nan 0.000 0.598 378 P HA 0.076 nan 4.420 nan 0.000 0.225 378 P C 0.160 177.491 177.300 0.052 0.000 1.813 378 P CA 0.047 63.213 63.100 0.111 0.000 1.013 378 P CB -0.473 31.241 31.700 0.023 0.000 1.961 379 Y N 0.721 121.043 120.300 0.037 0.000 2.556 379 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 379 Y C 1.398 177.274 175.900 -0.039 0.000 1.149 379 Y CA 0.553 58.624 58.100 -0.049 0.000 1.329 379 Y CB -0.739 37.640 38.460 -0.135 0.000 0.975 379 Y HN -0.023 nan 8.280 nan 0.000 0.561 380 R N 0.838 121.106 120.500 -0.387 0.000 2.427 380 R HA 0.564 4.904 4.340 0.000 0.000 0.262 380 R C -0.249 175.982 176.300 -0.115 0.000 0.943 380 R CA 0.374 56.322 56.100 -0.255 0.000 1.081 380 R CB 0.464 30.559 30.300 -0.341 0.000 1.166 380 R HN 0.336 nan 8.270 nan 0.000 0.534 381 A N 1.054 123.826 122.820 -0.079 0.000 2.475 381 A HA 0.523 4.843 4.320 0.000 0.000 0.301 381 A C -1.126 176.434 177.584 -0.040 0.000 1.059 381 A CA -0.864 51.141 52.037 -0.053 0.000 0.710 381 A CB 1.304 20.273 19.000 -0.051 0.000 1.288 381 A HN 0.228 nan 8.150 nan 0.000 0.408 382 R N 1.639 122.114 120.500 -0.042 0.000 2.210 382 R HA 0.491 4.831 4.340 0.000 0.000 0.338 382 R C -1.309 174.957 176.300 -0.057 0.000 1.062 382 R CA -0.100 55.972 56.100 -0.047 0.000 0.902 382 R CB 0.389 30.661 30.300 -0.047 0.000 1.050 382 R HN 0.415 nan 8.270 nan 0.000 0.461 383 V N 4.537 124.415 119.914 -0.060 0.000 2.405 383 V HA 0.486 4.606 4.120 0.000 0.000 0.264 383 V C 0.025 176.063 176.094 -0.093 0.000 1.048 383 V CA 0.023 62.282 62.300 -0.068 0.000 0.966 383 V CB 0.710 32.498 31.823 -0.060 0.000 1.015 383 V HN 0.909 nan 8.190 nan 0.000 0.477 384 A N 5.506 128.258 122.820 -0.113 0.000 2.414 384 A HA 0.864 5.184 4.320 0.000 0.000 0.286 384 A C -0.398 177.049 177.584 -0.228 0.000 1.073 384 A CA -0.648 51.289 52.037 -0.167 0.000 0.727 384 A CB 1.192 20.101 19.000 -0.151 0.000 1.215 384 A HN 0.936 nan 8.150 nan 0.000 0.430 385 N N -0.136 118.375 118.700 -0.314 0.000 3.526 385 N HA 0.347 5.087 4.740 0.000 0.000 0.328 385 N C -0.834 174.302 175.510 -0.624 0.000 1.601 385 N CA -0.602 52.217 53.050 -0.386 0.000 0.834 385 N CB 0.260 38.666 38.487 -0.135 0.000 1.983 385 N HN 0.214 nan 8.380 nan 0.000 0.579 386 Y N -0.559 119.709 120.300 -0.052 0.000 2.681 386 Y HA 0.404 4.954 4.550 0.000 0.000 0.267 386 Y C -0.086 175.826 175.900 0.021 0.000 1.166 386 Y CA -0.440 57.654 58.100 -0.008 0.000 1.209 386 Y CB 0.337 38.806 38.460 0.013 0.000 1.161 386 Y HN 0.204 nan 8.280 nan 0.000 0.534 387 Q N 1.375 121.213 119.800 0.063 0.000 2.261 387 Q HA 0.525 4.865 4.340 0.000 0.000 0.252 387 Q C -0.183 175.846 176.000 0.049 0.000 0.915 387 Q CA -0.484 55.357 55.803 0.064 0.000 0.915 387 Q CB 1.388 30.151 28.738 0.042 0.000 1.204 387 Q HN 0.128 nan 8.270 nan 0.000 0.421 388 R N 1.704 122.240 120.500 0.060 0.000 2.764 388 R HA 0.338 4.678 4.340 0.000 0.000 0.270 388 R C -0.679 175.652 176.300 0.052 0.000 1.014 388 R CA -0.608 55.525 56.100 0.055 0.000 0.904 388 R CB 1.249 31.585 30.300 0.060 0.000 1.236 388 R HN 0.717 nan 8.270 nan 0.000 0.466 389 D N -0.053 120.378 120.400 0.052 0.000 3.396 389 D HA -0.201 4.439 4.640 0.000 0.000 0.196 389 D C 0.430 176.747 176.300 0.028 0.000 1.347 389 D CA 2.051 56.078 54.000 0.044 0.000 1.106 389 D CB -1.120 39.703 40.800 0.039 0.000 0.619 389 D HN 0.922 nan 8.370 nan 0.000 0.728 390 G N -1.204 107.608 108.800 0.020 0.000 2.712 390 G HA2 0.115 4.075 3.960 0.000 0.000 0.686 390 G HA3 0.115 4.075 3.960 0.000 0.000 0.686 390 G C -2.871 172.030 174.900 0.002 0.000 1.321 390 G CA -0.397 44.706 45.100 0.005 0.000 0.813 390 G HN 0.513 nan 8.290 nan 0.000 0.599 391 P HA 0.319 nan 4.420 nan 0.000 0.265 391 P C 0.796 178.095 177.300 -0.002 0.000 1.187 391 P CA 0.272 63.375 63.100 0.005 0.000 0.766 391 P CB 0.268 31.973 31.700 0.007 0.000 0.820 392 M N -0.515 119.096 119.600 0.017 0.000 2.212 392 M HA -0.183 4.297 4.480 0.000 0.000 0.193 392 M C -0.199 176.135 176.300 0.056 0.000 0.493 392 M CA 0.191 55.511 55.300 0.033 0.000 0.427 392 M CB -2.540 30.078 32.600 0.030 0.000 1.120 392 M HN 0.407 nan 8.290 nan 0.000 0.929 393 C N 1.718 121.063 119.300 0.074 0.000 2.428 393 C HA 0.297 4.757 4.460 0.000 0.000 0.362 393 C C 1.721 176.814 174.990 0.172 0.000 1.114 393 C CA -0.256 58.857 59.018 0.159 0.000 1.473 393 C CB -0.658 27.150 27.740 0.113 0.000 2.003 393 C HN 0.633 nan 8.230 nan 0.000 0.526 394 M N 3.265 123.029 119.600 0.273 0.000 2.561 394 M HA 0.183 4.663 4.480 0.000 0.000 0.238 394 M C 0.965 177.257 176.300 -0.013 0.000 1.131 394 M CA 0.900 56.269 55.300 0.115 0.000 1.046 394 M CB -0.266 32.403 32.600 0.115 0.000 1.532 394 M HN 0.731 nan 8.290 nan 0.000 0.497 395 Q N -0.791 118.948 119.800 -0.103 0.000 2.712 395 Q HA 0.169 4.509 4.340 0.000 0.000 0.267 395 Q C 0.635 176.583 176.000 -0.087 0.000 1.062 395 Q CA -0.557 55.143 55.803 -0.171 0.000 0.888 395 Q CB 0.638 29.153 28.738 -0.371 0.000 1.374 395 Q HN 0.181 nan 8.270 nan 0.000 0.498 396 D N -0.202 120.148 120.400 -0.083 0.000 2.392 396 D HA -0.169 4.471 4.640 0.000 0.000 0.228 396 D C -0.012 176.267 176.300 -0.035 0.000 1.003 396 D CA 0.468 54.439 54.000 -0.049 0.000 0.917 396 D CB -0.223 40.548 40.800 -0.048 0.000 0.890 396 D HN 0.615 nan 8.370 nan 0.000 0.532 397 N N 0.793 119.470 118.700 -0.038 0.000 2.725 397 N HA -0.293 4.447 4.740 0.000 0.000 0.249 397 N C -0.617 174.879 175.510 -0.022 0.000 1.103 397 N CA 1.182 54.229 53.050 -0.005 0.000 0.707 397 N CB -1.569 36.932 38.487 0.023 0.000 1.043 397 N HN 0.515 nan 8.380 nan 0.000 0.553 398 Q N -3.340 116.430 119.800 -0.050 0.000 2.494 398 Q HA -0.227 4.113 4.340 0.000 0.000 0.266 398 Q C 1.136 177.109 176.000 -0.045 0.000 1.053 398 Q CA 1.277 57.044 55.803 -0.061 0.000 1.029 398 Q CB -1.764 26.924 28.738 -0.083 0.000 1.423 398 Q HN 0.950 nan 8.270 nan 0.000 0.516 399 G N -0.521 108.260 108.800 -0.032 0.000 2.652 399 G HA2 -0.375 3.585 3.960 0.000 0.000 0.318 399 G HA3 -0.375 3.585 3.960 0.000 0.000 0.318 399 G C 0.539 175.432 174.900 -0.012 0.000 1.295 399 G CA 0.406 45.493 45.100 -0.021 0.000 0.999 399 G HN 0.921 nan 8.290 nan 0.000 0.548 400 G N 0.530 109.323 108.800 -0.011 0.000 3.371 400 G HA2 0.642 4.602 3.960 0.000 0.000 0.248 400 G HA3 0.642 4.602 3.960 0.000 0.000 0.248 400 G C 0.662 175.560 174.900 -0.004 0.000 1.161 400 G CA 1.172 46.270 45.100 -0.004 0.000 0.796 400 G HN 1.746 nan 8.290 nan 0.000 0.539 401 A N 1.153 123.965 122.820 -0.013 0.000 2.511 401 A HA 0.499 4.819 4.320 0.000 0.000 0.242 401 A C -1.933 175.656 177.584 0.009 0.000 1.069 401 A CA -0.752 51.276 52.037 -0.016 0.000 0.763 401 A CB 0.041 19.004 19.000 -0.061 0.000 1.001 401 A HN 0.186 nan 8.150 nan 0.000 0.498 402 P HA -0.022 nan 4.420 nan 0.000 0.260 402 P C 0.141 177.517 177.300 0.127 0.000 1.172 402 P CA 0.478 63.608 63.100 0.049 0.000 0.760 402 P CB 0.373 32.071 31.700 -0.003 0.000 0.773 403 N N 2.302 121.140 118.700 0.230 0.000 2.268 403 N HA -0.003 4.737 4.740 0.000 0.000 0.204 403 N C -0.557 175.243 175.510 0.483 0.000 1.124 403 N CA -0.272 52.985 53.050 0.346 0.000 0.838 403 N CB -0.561 38.067 38.487 0.234 0.000 0.994 403 N HN 0.452 nan 8.380 nan 0.000 0.489 404 Y N -3.096 117.370 120.300 0.277 0.000 2.512 404 Y HA 0.692 5.242 4.550 -0.000 0.000 0.348 404 Y C -1.602 174.122 175.900 -0.293 0.000 0.990 404 Y CA -1.916 56.187 58.100 0.004 0.000 1.033 404 Y CB 0.948 39.423 38.460 0.025 0.000 1.259 404 Y HN -0.098 nan 8.280 nan 0.000 0.461 405 Y N 4.539 124.454 120.300 -0.642 0.000 2.391 405 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 405 Y C -2.517 173.250 175.900 -0.222 0.000 0.965 405 Y CA -2.924 54.758 58.100 -0.697 0.000 1.067 405 Y CB 1.736 39.545 38.460 -1.085 0.000 1.199 405 Y HN 0.751 nan 8.280 nan 0.000 0.450 406 P HA 0.376 nan 4.420 nan 0.000 0.276 406 P C -1.799 175.385 177.300 -0.194 0.000 1.252 406 P CA -0.454 62.261 63.100 -0.643 0.000 0.802 406 P CB 1.700 33.063 31.700 -0.561 0.000 1.035 407 N N -2.364 116.252 118.700 -0.141 0.000 2.494 407 N HA 0.300 5.040 4.740 0.000 0.000 0.270 407 N C -0.693 174.833 175.510 0.027 0.000 1.285 407 N CA -0.903 52.134 53.050 -0.022 0.000 0.812 407 N CB 0.963 39.243 38.487 -0.346 0.000 1.557 407 N HN 0.054 nan 8.380 nan 0.000 0.487 408 S N -0.019 115.698 115.700 0.028 0.000 2.573 408 S HA 0.288 4.758 4.470 0.000 0.000 0.244 408 S C -0.662 173.600 174.600 -0.564 0.000 0.984 408 S CA -0.416 57.621 58.200 -0.272 0.000 1.001 408 S CB -0.822 62.142 63.200 -0.394 0.000 0.788 408 S HN 0.531 nan 8.310 nan 0.000 0.456 409 F N 0.801 120.766 119.950 0.025 0.000 2.735 409 F HA 0.378 4.905 4.527 0.000 0.000 0.304 409 F C 1.503 177.318 175.800 0.025 0.000 1.119 409 F CA -0.437 57.581 58.000 0.030 0.000 1.280 409 F CB 0.421 39.447 39.000 0.044 0.000 0.994 409 F HN 0.277 nan 8.300 nan 0.000 0.520 410 G N 0.750 109.618 108.800 0.113 0.000 2.143 410 G HA2 -0.157 3.803 3.960 0.000 0.000 0.248 410 G HA3 -0.157 3.803 3.960 0.000 0.000 0.248 410 G C 0.475 175.431 174.900 0.094 0.000 0.991 410 G CA -0.009 45.144 45.100 0.089 0.000 0.689 410 G HN 0.678 nan 8.290 nan 0.000 0.522 411 A N 0.109 123.009 122.820 0.133 0.000 2.280 411 A HA 0.746 5.066 4.320 0.000 0.000 0.268 411 A C -1.184 176.463 177.584 0.105 0.000 1.111 411 A CA -0.692 51.406 52.037 0.102 0.000 0.814 411 A CB -0.021 19.088 19.000 0.182 0.000 1.093 411 A HN 0.226 nan 8.150 nan 0.000 0.498 412 P HA 0.057 nan 4.420 nan 0.000 0.263 412 P C -0.541 176.766 177.300 0.011 0.000 1.168 412 P CA 0.683 63.738 63.100 -0.075 0.000 0.759 412 P CB 0.318 31.858 31.700 -0.266 0.000 0.782 413 E N 2.018 122.225 120.200 0.012 0.000 2.212 413 E HA 0.134 4.484 4.350 0.000 0.000 0.268 413 E C 0.018 176.626 176.600 0.013 0.000 0.902 413 E CA -0.694 55.754 56.400 0.080 0.000 0.779 413 E CB 1.424 31.207 29.700 0.138 0.000 1.172 413 E HN 0.478 nan 8.360 nan 0.000 0.409 414 Q N 1.138 120.976 119.800 0.064 0.000 2.432 414 Q HA 0.057 4.397 4.340 0.000 0.000 0.264 414 Q C -0.279 175.753 176.000 0.054 0.000 1.035 414 Q CA 0.036 55.868 55.803 0.049 0.000 0.908 414 Q CB 0.886 29.700 28.738 0.125 0.000 1.280 414 Q HN 0.354 nan 8.270 nan 0.000 0.455 415 Q N 2.524 122.342 119.800 0.030 0.000 2.425 415 Q HA 0.218 4.558 4.340 0.000 0.000 0.254 415 Q C -2.101 173.914 176.000 0.025 0.000 1.032 415 Q CA -2.115 53.701 55.803 0.023 0.000 0.798 415 Q CB 1.278 30.020 28.738 0.006 0.000 1.210 415 Q HN 0.514 nan 8.270 nan 0.000 0.491 416 P HA -0.247 nan 4.420 nan 0.000 0.217 416 P C 1.093 178.405 177.300 0.019 0.000 1.148 416 P CA 1.727 64.843 63.100 0.027 0.000 0.834 416 P CB 0.247 31.962 31.700 0.025 0.000 0.783 417 S N -1.082 114.626 115.700 0.014 0.000 2.474 417 S HA -0.034 4.436 4.470 0.000 0.000 0.235 417 S C 1.860 176.465 174.600 0.009 0.000 0.997 417 S CA 0.893 59.099 58.200 0.010 0.000 0.949 417 S CB -1.005 62.198 63.200 0.005 0.000 0.766 417 S HN 0.146 nan 8.310 nan 0.000 0.517 418 A N 0.504 123.330 122.820 0.010 0.000 2.251 418 A HA 0.464 4.784 4.320 0.000 0.000 0.209 418 A C 0.689 178.285 177.584 0.019 0.000 1.187 418 A CA -0.363 51.678 52.037 0.007 0.000 0.823 418 A CB -0.428 18.573 19.000 0.001 0.000 0.846 418 A HN 0.492 nan 8.150 nan 0.000 0.486 419 L N 1.175 122.413 121.223 0.025 0.000 2.514 419 L HA 0.153 4.493 4.340 0.000 0.000 0.280 419 L C 0.227 177.123 176.870 0.044 0.000 1.223 419 L CA 0.223 55.083 54.840 0.033 0.000 0.864 419 L CB 0.225 42.301 42.059 0.028 0.000 1.118 419 L HN 0.386 nan 8.230 nan 0.000 0.494 420 E N 2.806 123.038 120.200 0.053 0.000 2.391 420 E HA 0.113 4.463 4.350 0.000 0.000 0.255 420 E C -0.346 176.315 176.600 0.102 0.000 1.187 420 E CA -0.127 56.323 56.400 0.082 0.000 0.941 420 E CB 0.152 29.903 29.700 0.085 0.000 1.010 420 E HN 0.512 nan 8.360 nan 0.000 0.458 421 H N 0.478 119.569 119.070 0.034 0.000 2.767 421 H HA 0.153 4.709 4.556 0.000 0.000 0.316 421 H C -0.776 174.575 175.328 0.038 0.000 1.059 421 H CA -0.235 55.826 56.048 0.022 0.000 1.461 421 H CB 0.580 30.356 29.762 0.023 0.000 1.475 421 H HN 0.280 nan 8.280 nan 0.000 0.531 422 S N 6.246 121.670 115.700 -0.459 0.000 2.499 422 S HA 0.429 4.899 4.470 0.000 0.000 0.279 422 S C 0.127 174.467 174.600 -0.435 0.000 1.219 422 S CA -0.614 57.401 58.200 -0.309 0.000 1.062 422 S CB 0.733 63.816 63.200 -0.195 0.000 0.978 422 S HN 0.491 nan 8.310 nan 0.000 0.489 423 I N 1.998 122.455 120.570 -0.188 0.000 2.802 423 I HA 0.314 4.484 4.170 0.000 0.000 0.298 423 I C -0.567 175.419 176.117 -0.218 0.000 1.176 423 I CA -0.772 60.403 61.300 -0.209 0.000 1.025 423 I CB 2.124 40.007 38.000 -0.195 0.000 1.243 423 I HN 0.339 nan 8.210 nan 0.000 0.424 424 Q N 3.761 123.417 119.800 -0.241 0.000 2.278 424 Q HA 0.438 4.778 4.340 0.000 0.000 0.257 424 Q C -1.778 174.068 176.000 -0.256 0.000 0.928 424 Q CA -0.343 55.376 55.803 -0.140 0.000 0.932 424 Q CB 1.870 30.570 28.738 -0.063 0.000 1.221 424 Q HN 0.397 nan 8.270 nan 0.000 0.434 425 Y N -0.047 120.280 120.300 0.045 0.000 2.429 425 Y HA 0.321 4.871 4.550 0.000 0.000 0.342 425 Y C 0.476 176.394 175.900 0.031 0.000 1.004 425 Y CA -0.590 57.532 58.100 0.037 0.000 1.075 425 Y CB 1.982 40.453 38.460 0.018 0.000 1.214 425 Y HN 0.501 nan 8.280 nan 0.000 0.455 426 S N 0.938 116.744 115.700 0.177 0.000 2.621 426 S HA 0.962 5.432 4.470 0.000 0.000 0.302 426 S C -0.090 174.566 174.600 0.093 0.000 1.093 426 S CA -0.222 58.045 58.200 0.112 0.000 1.017 426 S CB 1.745 64.993 63.200 0.079 0.000 1.077 426 S HN 1.543 nan 8.310 nan 0.000 0.517 427 G N 1.179 110.040 108.800 0.101 0.000 2.515 427 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 427 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 427 G C -1.214 173.801 174.900 0.191 0.000 1.274 427 G CA -0.957 44.226 45.100 0.138 0.000 0.874 427 G HN 0.890 nan 8.290 nan 0.000 0.631 428 E N -1.167 119.207 120.200 0.289 0.000 2.374 428 E HA 0.450 4.800 4.350 0.000 0.000 0.260 428 E C 0.132 176.893 176.600 0.268 0.000 1.101 428 E CA -0.712 55.818 56.400 0.217 0.000 0.907 428 E CB 1.538 31.321 29.700 0.138 0.000 1.014 428 E HN 0.397 nan 8.360 nan 0.000 0.427 429 V N 2.894 122.895 119.914 0.145 0.000 2.372 429 V HA 0.274 4.394 4.120 0.000 0.000 0.261 429 V C 0.172 176.306 176.094 0.066 0.000 1.055 429 V CA 0.256 62.632 62.300 0.126 0.000 0.930 429 V CB -0.993 30.869 31.823 0.064 0.000 1.031 429 V HN 0.666 nan 8.190 nan 0.000 0.479 430 R N 3.875 124.420 120.500 0.075 0.000 2.835 430 R HA 0.581 4.921 4.340 0.000 0.000 0.271 430 R C -1.167 175.068 176.300 -0.109 0.000 1.013 430 R CA -1.240 54.792 56.100 -0.113 0.000 0.876 430 R CB 1.395 31.510 30.300 -0.308 0.000 1.348 430 R HN 0.299 nan 8.270 nan 0.000 0.453 431 R N 0.663 121.055 120.500 -0.180 0.000 2.202 431 R HA 0.323 4.663 4.340 0.000 0.000 0.334 431 R C -1.094 175.093 176.300 -0.188 0.000 1.036 431 R CA -0.201 55.855 56.100 -0.074 0.000 0.878 431 R CB 0.457 30.731 30.300 -0.044 0.000 1.067 431 R HN 0.271 nan 8.270 nan 0.000 0.457 432 F N 1.846 121.806 119.950 0.015 0.000 2.404 432 F HA 0.181 4.708 4.527 -0.000 0.000 0.354 432 F C 0.838 176.655 175.800 0.027 0.000 1.122 432 F CA -0.957 57.056 58.000 0.022 0.000 1.080 432 F CB 1.004 40.020 39.000 0.027 0.000 1.131 432 F HN 0.402 nan 8.300 nan 0.000 0.471 433 N N 1.422 120.215 118.700 0.156 0.000 2.483 433 N HA 0.046 4.786 4.740 0.000 0.000 0.264 433 N C 0.600 176.184 175.510 0.122 0.000 1.197 433 N CA 0.304 53.420 53.050 0.109 0.000 0.927 433 N CB 0.822 39.347 38.487 0.065 0.000 1.065 433 N HN 0.725 nan 8.380 nan 0.000 0.461 434 T N -0.251 114.364 114.554 0.100 0.000 3.091 434 T HA 0.340 4.690 4.350 0.000 0.000 0.277 434 T C 1.344 176.082 174.700 0.063 0.000 0.996 434 T CA 0.112 62.265 62.100 0.088 0.000 0.897 434 T CB 0.040 68.964 68.868 0.094 0.000 1.109 434 T HN 0.348 nan 8.240 nan 0.000 0.534 435 A N 2.872 125.723 122.820 0.051 0.000 1.972 435 A HA -0.041 4.279 4.320 0.000 0.000 0.219 435 A C 1.804 179.399 177.584 0.018 0.000 1.169 435 A CA 1.442 53.495 52.037 0.027 0.000 0.635 435 A CB -0.818 18.192 19.000 0.017 0.000 0.810 435 A HN 0.674 nan 8.150 nan 0.000 0.446 436 N N 0.163 118.880 118.700 0.029 0.000 2.276 436 N HA 0.131 4.872 4.740 0.000 0.000 0.212 436 N C -0.835 174.696 175.510 0.035 0.000 1.127 436 N CA -0.260 52.805 53.050 0.025 0.000 0.834 436 N CB 0.215 38.717 38.487 0.025 0.000 1.014 436 N HN 0.371 nan 8.380 nan 0.000 0.491 437 D N 0.693 121.118 120.400 0.042 0.000 2.371 437 D HA -0.035 4.605 4.640 0.000 0.000 0.242 437 D C 0.087 176.413 176.300 0.043 0.000 1.218 437 D CA 0.013 54.047 54.000 0.057 0.000 0.945 437 D CB 0.447 41.286 40.800 0.065 0.000 1.137 437 D HN 0.053 nan 8.370 nan 0.000 0.464 438 D N 0.403 120.847 120.400 0.074 0.000 2.472 438 D HA -0.072 4.568 4.640 0.000 0.000 0.248 438 D C 0.037 176.311 176.300 -0.044 0.000 1.174 438 D CA 0.292 54.322 54.000 0.050 0.000 0.883 438 D CB 0.421 41.325 40.800 0.173 0.000 1.149 438 D HN 0.187 nan 8.370 nan 0.000 0.488 439 N N 2.640 121.311 118.700 -0.048 0.000 2.184 439 N HA -0.004 4.736 4.740 0.000 0.000 0.206 439 N C 1.130 176.582 175.510 -0.096 0.000 1.151 439 N CA 0.248 53.251 53.050 -0.079 0.000 0.878 439 N CB 1.114 39.563 38.487 -0.064 0.000 1.014 439 N HN 0.433 nan 8.380 nan 0.000 0.512 440 V N -4.008 115.859 119.914 -0.079 0.000 3.431 440 V HA 0.206 4.326 4.120 0.000 0.000 0.255 440 V C 1.850 177.913 176.094 -0.051 0.000 1.403 440 V CA 0.365 62.632 62.300 -0.056 0.000 1.101 440 V CB -0.094 31.720 31.823 -0.016 0.000 0.891 440 V HN -0.133 nan 8.190 nan 0.000 0.446 441 T N 1.031 115.560 114.554 -0.042 0.000 2.635 441 T HA -0.255 4.095 4.350 0.000 0.000 0.267 441 T C 1.917 176.583 174.700 -0.057 0.000 1.040 441 T CA 2.691 64.797 62.100 0.011 0.000 1.156 441 T CB -0.411 68.553 68.868 0.159 0.000 0.863 441 T HN 0.593 nan 8.240 nan 0.000 0.430 442 Q N 0.204 119.852 119.800 -0.253 0.000 2.230 442 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 442 Q C 2.554 178.318 176.000 -0.392 0.000 0.963 442 Q CA 0.809 56.416 55.803 -0.328 0.000 0.866 442 Q CB -0.230 28.201 28.738 -0.512 0.000 0.931 442 Q HN 0.408 nan 8.270 nan 0.000 0.452 443 V N 0.606 120.284 119.914 -0.393 0.000 2.453 443 V HA -0.233 3.887 4.120 0.000 0.000 0.247 443 V C 2.251 178.451 176.094 0.176 0.000 1.048 443 V CA 1.758 63.984 62.300 -0.123 0.000 1.049 443 V CB -0.588 31.224 31.823 -0.017 0.000 0.672 443 V HN 0.291 nan 8.190 nan 0.000 0.457 444 R N 0.687 121.265 120.500 0.131 0.000 2.081 444 R HA -0.138 4.202 4.340 0.000 0.000 0.235 444 R C 2.289 178.713 176.300 0.205 0.000 1.131 444 R CA 1.619 57.849 56.100 0.216 0.000 0.960 444 R CB -0.441 29.965 30.300 0.177 0.000 0.856 444 R HN 0.471 nan 8.270 nan 0.000 0.436 445 A N 0.254 123.158 122.820 0.140 0.000 1.972 445 A HA -0.173 4.147 4.320 0.000 0.000 0.219 445 A C 1.930 179.600 177.584 0.143 0.000 1.169 445 A CA 1.160 53.269 52.037 0.120 0.000 0.635 445 A CB -0.702 18.357 19.000 0.098 0.000 0.810 445 A HN 0.541 nan 8.150 nan 0.000 0.446 446 F N -0.980 119.011 119.950 0.069 0.000 2.084 446 F HA -0.160 4.367 4.527 -0.000 0.000 0.296 446 F C 2.130 177.976 175.800 0.078 0.000 1.111 446 F CA 1.840 59.904 58.000 0.105 0.000 1.224 446 F CB -0.649 38.468 39.000 0.195 0.000 0.991 446 F HN 0.351 nan 8.300 nan 0.000 0.471 447 Y N 0.090 120.356 120.300 -0.057 0.000 2.181 447 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 447 Y C 2.147 177.872 175.900 -0.292 0.000 1.146 447 Y CA 2.223 60.160 58.100 -0.272 0.000 1.164 447 Y CB -0.380 37.949 38.460 -0.218 0.000 0.982 447 Y HN -0.042 nan 8.280 nan 0.000 0.515 448 V N 0.176 120.020 119.914 -0.116 0.000 2.446 448 V HA -0.207 3.913 4.120 0.000 0.000 0.244 448 V C 1.306 177.295 176.094 -0.175 0.000 1.039 448 V CA 2.269 64.466 62.300 -0.172 0.000 1.045 448 V CB -0.488 31.337 31.823 0.003 0.000 0.681 448 V HN 0.431 nan 8.190 nan 0.000 0.459 449 N N -0.305 118.325 118.700 -0.116 0.000 2.428 449 N HA -0.013 4.727 4.740 0.000 0.000 0.181 449 N C 1.629 177.059 175.510 -0.132 0.000 1.028 449 N CA 0.680 53.673 53.050 -0.094 0.000 0.877 449 N CB 0.129 38.602 38.487 -0.023 0.000 1.064 449 N HN 0.192 nan 8.380 nan 0.000 0.434 450 V N 1.856 121.664 119.914 -0.177 0.000 2.427 450 V HA -0.033 4.087 4.120 0.000 0.000 0.248 450 V C 0.921 176.831 176.094 -0.308 0.000 1.051 450 V CA 1.101 63.281 62.300 -0.201 0.000 1.048 450 V CB -0.425 31.298 31.823 -0.167 0.000 0.666 450 V HN 0.196 nan 8.190 nan 0.000 0.456 451 L N 0.805 121.747 121.223 -0.469 0.000 2.352 451 L HA 0.443 4.783 4.340 0.000 0.000 0.269 451 L C 0.000 176.670 176.870 -0.334 0.000 1.034 451 L CA -0.617 53.967 54.840 -0.428 0.000 0.806 451 L CB 1.354 43.060 42.059 -0.587 0.000 1.244 451 L HN 0.344 nan 8.230 nan 0.000 0.447 452 N N -0.991 117.554 118.700 -0.258 0.000 2.671 452 N HA 0.139 4.879 4.740 0.000 0.000 0.303 452 N C 0.394 175.767 175.510 -0.228 0.000 1.277 452 N CA -0.803 52.121 53.050 -0.209 0.000 0.933 452 N CB 0.478 38.885 38.487 -0.133 0.000 1.190 452 N HN 0.613 nan 8.380 nan 0.000 0.600 453 E N -0.368 119.729 120.200 -0.171 0.000 2.038 453 E HA -0.321 4.029 4.350 0.000 0.000 0.195 453 E C 1.306 177.841 176.600 -0.108 0.000 1.000 453 E CA 1.836 58.150 56.400 -0.144 0.000 0.803 453 E CB -0.098 29.545 29.700 -0.095 0.000 0.750 453 E HN 0.807 nan 8.360 nan 0.000 0.448 454 E N 0.038 120.188 120.200 -0.084 0.000 2.153 454 E HA -0.256 4.094 4.350 0.000 0.000 0.194 454 E C 2.080 178.640 176.600 -0.068 0.000 0.988 454 E CA 1.215 57.582 56.400 -0.056 0.000 0.811 454 E CB -0.211 29.463 29.700 -0.043 0.000 0.746 454 E HN 0.354 nan 8.360 nan 0.000 0.466 455 Q N 0.367 120.103 119.800 -0.106 0.000 2.123 455 Q HA -0.019 4.321 4.340 0.000 0.000 0.199 455 Q C 2.323 178.237 176.000 -0.143 0.000 0.966 455 Q CA 1.111 56.845 55.803 -0.115 0.000 0.845 455 Q CB -0.012 28.638 28.738 -0.146 0.000 0.907 455 Q HN 0.264 nan 8.270 nan 0.000 0.439 456 R N 0.726 121.092 120.500 -0.225 0.000 2.096 456 R HA -0.121 4.219 4.340 0.000 0.000 0.235 456 R C 2.239 178.479 176.300 -0.100 0.000 1.127 456 R CA 1.198 57.135 56.100 -0.272 0.000 0.968 456 R CB -0.121 29.871 30.300 -0.514 0.000 0.861 456 R HN 0.110 nan 8.270 nan 0.000 0.440 457 K N 0.983 121.358 120.400 -0.041 0.000 2.026 457 K HA -0.154 4.166 4.320 0.000 0.000 0.208 457 K C 2.110 178.670 176.600 -0.066 0.000 1.048 457 K CA 1.370 57.668 56.287 0.018 0.000 0.929 457 K CB 0.047 32.605 32.500 0.098 0.000 0.713 457 K HN 0.050 nan 8.250 nan 0.000 0.439 458 R N 0.393 120.874 120.500 -0.032 0.000 2.096 458 R HA -0.143 4.198 4.340 0.000 0.000 0.235 458 R C 2.425 178.732 176.300 0.010 0.000 1.127 458 R CA 1.275 57.371 56.100 -0.007 0.000 0.968 458 R CB -0.486 29.814 30.300 0.001 0.000 0.861 458 R HN 0.229 nan 8.270 nan 0.000 0.440 459 L N 0.721 121.948 121.223 0.007 0.000 2.012 459 L HA -0.218 4.122 4.340 0.000 0.000 0.210 459 L C 2.102 178.991 176.870 0.031 0.000 1.073 459 L CA 1.778 56.662 54.840 0.074 0.000 0.748 459 L CB -0.661 41.442 42.059 0.074 0.000 0.891 459 L HN 0.158 nan 8.230 nan 0.000 0.431 460 C N -0.144 119.104 119.300 -0.087 0.000 2.440 460 C HA -0.101 4.359 4.460 0.000 0.000 0.278 460 C C 2.550 177.432 174.990 -0.180 0.000 1.295 460 C CA 0.877 59.770 59.018 -0.207 0.000 1.738 460 C CB -1.013 26.422 27.740 -0.507 0.000 1.987 460 C HN 0.611 nan 8.230 nan 0.000 0.492 461 E N 1.071 121.195 120.200 -0.126 0.000 2.072 461 E HA -0.155 4.195 4.350 0.000 0.000 0.191 461 E C 1.821 178.469 176.600 0.080 0.000 0.985 461 E CA 0.983 57.379 56.400 -0.006 0.000 0.801 461 E CB -0.182 29.528 29.700 0.016 0.000 0.750 461 E HN 0.613 nan 8.360 nan 0.000 0.452 462 N N 0.901 119.670 118.700 0.115 0.000 2.142 462 N HA -0.120 4.620 4.740 0.000 0.000 0.186 462 N C 1.942 177.600 175.510 0.247 0.000 1.023 462 N CA 0.937 54.144 53.050 0.262 0.000 0.852 462 N CB -0.205 38.515 38.487 0.388 0.000 0.998 462 N HN 0.174 nan 8.380 nan 0.000 0.424 463 I N 1.183 121.724 120.570 -0.048 0.000 2.142 463 I HA -0.235 3.935 4.170 0.000 0.000 0.240 463 I C 2.331 178.293 176.117 -0.258 0.000 1.078 463 I CA 1.128 62.160 61.300 -0.447 0.000 1.343 463 I CB -0.352 37.302 38.000 -0.576 0.000 1.046 463 I HN 0.061 nan 8.210 nan 0.000 0.405 464 A N 0.897 123.613 122.820 -0.173 0.000 1.940 464 A HA -0.155 4.165 4.320 0.000 0.000 0.219 464 A C 2.419 179.914 177.584 -0.149 0.000 1.176 464 A CA 1.918 53.888 52.037 -0.112 0.000 0.631 464 A CB -1.481 17.557 19.000 0.063 0.000 0.814 464 A HN 0.492 nan 8.150 nan 0.000 0.446 465 G N -1.883 106.901 108.800 -0.026 0.000 2.450 465 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 465 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 465 G C 1.612 176.438 174.900 -0.123 0.000 1.130 465 G CA 1.276 46.293 45.100 -0.139 0.000 0.760 465 G HN 0.738 nan 8.290 nan 0.000 0.557 466 H N -0.492 118.566 119.070 -0.019 0.000 2.418 466 H HA 0.131 4.687 4.556 -0.000 0.000 0.300 466 H C 2.371 177.707 175.328 0.012 0.000 1.041 466 H CA 0.671 56.791 56.048 0.120 0.000 1.364 466 H CB 0.113 30.155 29.762 0.467 0.000 1.439 466 H HN 0.217 nan 8.280 nan 0.000 0.540 467 L N 2.710 123.812 121.223 -0.202 0.000 2.265 467 L HA -0.145 4.195 4.340 0.000 0.000 0.215 467 L C 2.337 178.940 176.870 -0.445 0.000 1.117 467 L CA 1.730 56.180 54.840 -0.650 0.000 0.782 467 L CB -0.501 40.944 42.059 -1.024 0.000 0.914 467 L HN 0.289 nan 8.230 nan 0.000 0.441 468 K N -1.801 118.369 120.400 -0.383 0.000 2.281 468 K HA -0.141 4.179 4.320 0.000 0.000 0.203 468 K C 1.260 177.708 176.600 -0.253 0.000 1.046 468 K CA 1.744 57.834 56.287 -0.329 0.000 0.938 468 K CB -0.502 31.677 32.500 -0.535 0.000 0.737 468 K HN 0.287 nan 8.250 nan 0.000 0.458 469 D N 0.889 121.130 120.400 -0.266 0.000 2.355 469 D HA 0.092 4.732 4.640 0.000 0.000 0.218 469 D C 0.248 176.458 176.300 -0.149 0.000 1.004 469 D CA 0.469 54.354 54.000 -0.192 0.000 0.880 469 D CB 0.289 40.970 40.800 -0.199 0.000 0.911 469 D HN 0.427 nan 8.370 nan 0.000 0.528 470 A N 0.610 123.328 122.820 -0.169 0.000 2.286 470 A HA 0.263 4.583 4.320 0.000 0.000 0.286 470 A C 0.545 178.037 177.584 -0.153 0.000 1.097 470 A CA -0.466 51.491 52.037 -0.134 0.000 0.821 470 A CB 0.739 19.666 19.000 -0.121 0.000 1.076 470 A HN -0.027 nan 8.150 nan 0.000 0.490 471 Q N 0.253 119.952 119.800 -0.168 0.000 2.479 471 Q HA 0.027 4.367 4.340 0.000 0.000 0.267 471 Q C 0.858 176.757 176.000 -0.169 0.000 1.071 471 Q CA -0.487 55.238 55.803 -0.130 0.000 0.935 471 Q CB 0.347 29.039 28.738 -0.077 0.000 1.295 471 Q HN 0.653 nan 8.270 nan 0.000 0.476 472 I N 1.480 122.027 120.570 -0.038 0.000 2.208 472 I HA -0.295 3.875 4.170 0.000 0.000 0.245 472 I C 2.150 178.269 176.117 0.005 0.000 1.097 472 I CA 1.597 62.889 61.300 -0.013 0.000 1.363 472 I CB -1.248 36.778 38.000 0.043 0.000 1.051 472 I HN 0.740 nan 8.210 nan 0.000 0.413 473 F N 1.135 121.084 119.950 -0.001 0.000 2.216 473 F HA -0.113 4.414 4.527 0.000 0.000 0.300 473 F C 2.285 178.092 175.800 0.011 0.000 1.085 473 F CA 1.261 59.263 58.000 0.004 0.000 1.326 473 F CB -1.164 37.841 39.000 0.008 0.000 1.027 473 F HN -0.067 nan 8.300 nan 0.000 0.497 474 I N 0.497 120.599 120.570 -0.779 0.000 2.286 474 I HA -0.202 3.968 4.170 0.000 0.000 0.245 474 I C 2.539 178.526 176.117 -0.216 0.000 1.104 474 I CA 1.101 62.080 61.300 -0.534 0.000 1.397 474 I CB -0.653 36.999 38.000 -0.581 0.000 1.072 474 I HN 0.245 nan 8.210 nan 0.000 0.417 475 Q N 0.730 120.401 119.800 -0.214 0.000 2.084 475 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 475 Q C 2.220 178.164 176.000 -0.094 0.000 0.978 475 Q CA 1.226 56.924 55.803 -0.175 0.000 0.844 475 Q CB -0.053 28.592 28.738 -0.155 0.000 0.898 475 Q HN 0.358 nan 8.270 nan 0.000 0.426 476 K N 1.009 121.381 120.400 -0.047 0.000 2.026 476 K HA -0.165 4.155 4.320 0.000 0.000 0.208 476 K C 1.954 178.552 176.600 -0.002 0.000 1.048 476 K CA 1.163 57.448 56.287 -0.004 0.000 0.929 476 K CB -0.236 32.287 32.500 0.038 0.000 0.713 476 K HN 0.119 nan 8.250 nan 0.000 0.439 477 K N 0.702 121.106 120.400 0.006 0.000 2.097 477 K HA -0.056 4.264 4.320 0.000 0.000 0.205 477 K C 2.084 178.659 176.600 -0.041 0.000 1.050 477 K CA 1.095 57.385 56.287 0.005 0.000 0.938 477 K CB -0.054 32.473 32.500 0.045 0.000 0.718 477 K HN 0.079 nan 8.250 nan 0.000 0.442 478 A N 0.605 123.401 122.820 -0.040 0.000 1.877 478 A HA -0.110 4.210 4.320 0.000 0.000 0.216 478 A C 2.212 179.721 177.584 -0.125 0.000 1.186 478 A CA 1.648 53.633 52.037 -0.088 0.000 0.620 478 A CB -0.691 18.302 19.000 -0.013 0.000 0.822 478 A HN 0.166 nan 8.150 nan 0.000 0.443 479 V N 0.301 120.222 119.914 0.012 0.000 2.407 479 V HA -0.261 3.859 4.120 0.000 0.000 0.248 479 V C 2.518 178.618 176.094 0.009 0.000 1.055 479 V CA 2.318 64.669 62.300 0.085 0.000 1.049 479 V CB -0.639 31.202 31.823 0.030 0.000 0.662 479 V HN 0.666 nan 8.190 nan 0.000 0.455 480 K N 0.159 120.536 120.400 -0.037 0.000 2.057 480 K HA -0.212 4.108 4.320 0.000 0.000 0.207 480 K C 2.027 178.571 176.600 -0.093 0.000 1.049 480 K CA 1.686 57.946 56.287 -0.046 0.000 0.931 480 K CB -0.121 32.358 32.500 -0.035 0.000 0.714 480 K HN 0.449 nan 8.250 nan 0.000 0.440 481 N N 0.310 118.898 118.700 -0.187 0.000 2.106 481 N HA -0.130 4.610 4.740 0.000 0.000 0.188 481 N C 1.667 176.991 175.510 -0.311 0.000 1.029 481 N CA 1.200 54.081 53.050 -0.282 0.000 0.848 481 N CB -0.439 37.793 38.487 -0.425 0.000 1.007 481 N HN 0.118 nan 8.380 nan 0.000 0.423 482 F N 1.513 121.316 119.950 -0.244 0.000 2.171 482 F HA -0.069 4.458 4.527 0.000 0.000 0.300 482 F C 2.514 178.146 175.800 -0.280 0.000 1.090 482 F CA 0.896 58.617 58.000 -0.465 0.000 1.293 482 F CB -1.132 37.453 39.000 -0.692 0.000 1.013 482 F HN 0.001 nan 8.300 nan 0.000 0.486 483 T N -0.920 113.642 114.554 0.014 0.000 2.788 483 T HA -0.214 4.136 4.350 0.000 0.000 0.268 483 T C 1.887 176.590 174.700 0.005 0.000 1.044 483 T CA 1.433 63.547 62.100 0.023 0.000 1.139 483 T CB -0.275 68.601 68.868 0.012 0.000 0.867 483 T HN 0.331 nan 8.240 nan 0.000 0.454 484 E N 0.342 120.529 120.200 -0.022 0.000 2.204 484 E HA -0.102 4.248 4.350 0.000 0.000 0.194 484 E C 2.081 178.684 176.600 0.006 0.000 0.989 484 E CA 0.644 57.031 56.400 -0.022 0.000 0.824 484 E CB 0.038 29.712 29.700 -0.043 0.000 0.756 484 E HN 0.269 nan 8.360 nan 0.000 0.477 485 V N -0.548 119.387 119.914 0.034 0.000 2.323 485 V HA -0.110 4.010 4.120 0.000 0.000 0.244 485 V C 0.703 176.908 176.094 0.186 0.000 1.041 485 V CA 1.858 64.228 62.300 0.116 0.000 1.025 485 V CB -0.301 31.646 31.823 0.207 0.000 0.656 485 V HN 0.331 nan 8.190 nan 0.000 0.451 486 H N -1.371 117.739 119.070 0.068 0.000 3.151 486 H HA 0.231 4.787 4.556 0.000 0.000 0.333 486 H C -2.315 173.047 175.328 0.056 0.000 1.093 486 H CA -0.965 55.121 56.048 0.064 0.000 1.342 486 H CB 2.280 32.080 29.762 0.064 0.000 1.983 486 H HN -0.185 nan 8.280 nan 0.000 0.503 487 P HA -0.191 nan 4.420 nan 0.000 0.217 487 P C 0.909 178.345 177.300 0.227 0.000 1.148 487 P CA 1.724 64.869 63.100 0.076 0.000 0.828 487 P CB 0.484 32.169 31.700 -0.024 0.000 0.783 488 D N -1.351 119.348 120.400 0.498 0.000 2.144 488 D HA -0.195 4.445 4.640 0.000 0.000 0.200 488 D C 2.122 178.616 176.300 0.324 0.000 0.978 488 D CA 0.712 54.944 54.000 0.386 0.000 0.833 488 D CB -0.717 40.325 40.800 0.402 0.000 0.961 488 D HN 0.162 nan 8.370 nan 0.000 0.470 489 Y N 0.094 120.386 120.300 -0.015 0.000 2.114 489 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 489 Y C 2.324 178.164 175.900 -0.100 0.000 1.143 489 Y CA 1.216 59.121 58.100 -0.324 0.000 1.135 489 Y CB -0.205 37.793 38.460 -0.770 0.000 0.980 489 Y HN 0.112 nan 8.280 nan 0.000 0.499 490 G N -0.623 108.242 108.800 0.109 0.000 2.402 490 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 490 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 490 G C 1.760 176.703 174.900 0.072 0.000 1.162 490 G CA 1.092 46.223 45.100 0.051 0.000 0.777 490 G HN 0.522 nan 8.290 nan 0.000 0.539 491 S N -0.502 115.264 115.700 0.110 0.000 2.383 491 S HA -0.150 4.320 4.470 0.000 0.000 0.227 491 S C 1.995 176.677 174.600 0.137 0.000 1.026 491 S CA 1.558 59.817 58.200 0.098 0.000 0.981 491 S CB -0.804 62.447 63.200 0.086 0.000 0.818 491 S HN 0.652 nan 8.310 nan 0.000 0.472 492 H N 1.033 120.140 119.070 0.062 0.000 2.353 492 H HA 0.073 4.629 4.556 0.000 0.000 0.300 492 H C 1.993 177.331 175.328 0.016 0.000 1.090 492 H CA 1.565 57.644 56.048 0.052 0.000 1.327 492 H CB -0.140 29.677 29.762 0.092 0.000 1.383 492 H HN 0.393 nan 8.280 nan 0.000 0.508 493 I N 0.443 121.066 120.570 0.088 0.000 2.226 493 I HA -0.259 3.912 4.170 0.000 0.000 0.245 493 I C 2.632 178.744 176.117 -0.008 0.000 1.100 493 I CA 1.196 62.459 61.300 -0.061 0.000 1.374 493 I CB -0.238 37.620 38.000 -0.237 0.000 1.057 493 I HN 0.339 nan 8.210 nan 0.000 0.413 494 Q N 1.309 121.120 119.800 0.018 0.000 2.084 494 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 494 Q C 2.172 178.194 176.000 0.036 0.000 0.978 494 Q CA 2.294 58.108 55.803 0.019 0.000 0.844 494 Q CB -0.361 28.391 28.738 0.024 0.000 0.898 494 Q HN 0.499 nan 8.270 nan 0.000 0.426 495 A N -0.089 122.767 122.820 0.060 0.000 1.902 495 A HA -0.136 4.184 4.320 0.000 0.000 0.217 495 A C 2.115 179.724 177.584 0.041 0.000 1.181 495 A CA 1.464 53.530 52.037 0.050 0.000 0.623 495 A CB -0.728 18.307 19.000 0.058 0.000 0.818 495 A HN 0.448 nan 8.150 nan 0.000 0.443 496 L N -0.768 120.497 121.223 0.070 0.000 2.093 496 L HA -0.125 4.215 4.340 0.000 0.000 0.208 496 L C 2.524 179.449 176.870 0.092 0.000 1.085 496 L CA 0.809 55.670 54.840 0.036 0.000 0.755 496 L CB -0.448 41.655 42.059 0.073 0.000 0.904 496 L HN 0.363 nan 8.230 nan 0.000 0.435 497 L N -0.502 120.790 121.223 0.115 0.000 2.046 497 L HA -0.231 4.109 4.340 0.000 0.000 0.208 497 L C 2.238 179.167 176.870 0.098 0.000 1.077 497 L CA 1.054 55.974 54.840 0.133 0.000 0.747 497 L CB -0.639 41.432 42.059 0.019 0.000 0.896 497 L HN 0.290 nan 8.230 nan 0.000 0.432 498 D N 0.103 120.529 120.400 0.044 0.000 2.123 498 D HA -0.222 4.418 4.640 0.000 0.000 0.196 498 D C 2.085 178.392 176.300 0.011 0.000 0.992 498 D CA 1.260 55.274 54.000 0.023 0.000 0.833 498 D CB -0.034 40.772 40.800 0.010 0.000 0.954 498 D HN 0.209 nan 8.370 nan 0.000 0.455 499 K N -0.517 119.865 120.400 -0.031 0.000 2.026 499 K HA -0.177 4.143 4.320 0.000 0.000 0.208 499 K C 2.158 178.712 176.600 -0.077 0.000 1.048 499 K CA 1.032 57.261 56.287 -0.098 0.000 0.929 499 K CB -0.181 32.196 32.500 -0.205 0.000 0.713 499 K HN 0.066 nan 8.250 nan 0.000 0.439 500 Y N 1.108 121.399 120.300 -0.016 0.000 2.145 500 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 500 Y C 1.063 176.950 175.900 -0.022 0.000 1.145 500 Y CA 1.246 59.334 58.100 -0.021 0.000 1.148 500 Y CB -0.651 37.789 38.460 -0.033 0.000 0.981 500 Y HN 0.184 nan 8.280 nan 0.000 0.507 501 N N 0.000 118.787 118.700 0.146 0.000 1.763 501 N HA 0.000 4.740 4.740 0.000 0.000 0.220 501 N CA 0.000 53.092 53.050 0.070 0.000 0.885 501 N CB 0.000 38.512 38.487 0.042 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667