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 1xy3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSSLKS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 V N 3.379 123.257 119.914 -0.059 0.000 2.372 3 V HA 0.172 4.292 4.120 -0.001 0.000 0.261 3 V C 1.022 177.062 176.094 -0.090 0.000 1.055 3 V CA -0.063 62.169 62.300 -0.113 0.000 0.930 3 V CB 0.588 32.309 31.823 -0.170 0.000 1.031 3 V HN 0.878 nan 8.190 nan 0.000 0.479 4 K N 3.667 124.015 120.400 -0.086 0.000 2.067 4 K HA 0.283 4.603 4.320 -0.001 0.000 0.203 4 K C 0.674 177.235 176.600 -0.065 0.000 1.048 4 K CA 1.100 57.351 56.287 -0.060 0.000 0.954 4 K CB 0.347 32.818 32.500 -0.048 0.000 0.737 4 K HN 0.659 nan 8.250 nan 0.000 0.444 5 A N 0.493 123.256 122.820 -0.095 0.000 2.515 5 A HA 0.728 5.047 4.320 -0.001 0.000 0.298 5 A C -1.625 175.875 177.584 -0.141 0.000 1.059 5 A CA -0.431 51.554 52.037 -0.086 0.000 0.698 5 A CB 2.029 20.993 19.000 -0.060 0.000 1.289 5 A HN 0.151 nan 8.150 nan 0.000 0.404 6 A N 1.752 124.511 122.820 -0.100 0.000 2.465 6 A HA 0.809 5.128 4.320 -0.001 0.000 0.292 6 A C -0.627 176.990 177.584 0.055 0.000 1.041 6 A CA -0.533 51.441 52.037 -0.105 0.000 0.718 6 A CB 1.207 20.035 19.000 -0.287 0.000 1.266 6 A HN 0.897 nan 8.150 nan 0.000 0.403 7 R N 0.308 120.877 120.500 0.115 0.000 2.836 7 R HA 0.843 5.182 4.340 -0.001 0.000 0.269 7 R C -1.523 174.945 176.300 0.280 0.000 1.010 7 R CA -0.749 55.450 56.100 0.164 0.000 0.930 7 R CB 2.206 32.538 30.300 0.053 0.000 1.218 7 R HN 1.126 nan 8.270 nan 0.000 0.473 8 Y N -1.982 118.319 120.300 0.002 0.000 2.638 8 Y HA 0.694 5.243 4.550 -0.001 0.000 0.334 8 Y C -0.885 174.967 175.900 -0.080 0.000 1.182 8 Y CA -0.542 57.547 58.100 -0.019 0.000 1.102 8 Y CB 0.942 39.403 38.460 0.002 0.000 1.343 8 Y HN 0.856 nan 8.280 nan 0.000 0.463 9 G N 2.073 110.652 108.800 -0.369 0.000 2.364 9 G HA2 0.440 4.399 3.960 -0.001 0.000 0.286 9 G HA3 0.440 4.399 3.960 -0.001 0.000 0.286 9 G C -2.191 172.582 174.900 -0.212 0.000 1.241 9 G CA -1.174 43.640 45.100 -0.477 0.000 0.887 9 G HN 0.583 nan 8.290 nan 0.000 0.484 10 K N 0.465 120.743 120.400 -0.203 0.000 2.244 10 K HA 0.636 4.956 4.320 -0.001 0.000 0.260 10 K C -1.524 175.019 176.600 -0.096 0.000 0.951 10 K CA -0.598 55.619 56.287 -0.117 0.000 0.826 10 K CB 1.693 34.124 32.500 -0.114 0.000 1.108 10 K HN 0.502 nan 8.250 nan 0.000 0.433 11 D N 2.080 122.446 120.400 -0.056 0.000 2.342 11 D HA 0.408 5.048 4.640 -0.001 0.000 0.243 11 D C -0.712 175.578 176.300 -0.016 0.000 1.019 11 D CA 0.106 54.082 54.000 -0.039 0.000 0.864 11 D CB 0.713 41.495 40.800 -0.030 0.000 1.315 11 D HN 0.607 nan 8.370 nan 0.000 0.468 12 N N 1.467 120.166 118.700 -0.002 0.000 2.783 12 N HA -0.125 4.615 4.740 -0.001 0.000 0.247 12 N C -0.969 174.562 175.510 0.037 0.000 1.089 12 N CA 0.353 53.418 53.050 0.024 0.000 0.690 12 N CB -1.260 37.241 38.487 0.024 0.000 0.991 12 N HN 0.177 nan 8.380 nan 0.000 0.552 13 V N 1.756 121.684 119.914 0.024 0.000 2.356 13 V HA 0.117 4.237 4.120 -0.001 0.000 0.258 13 V C 1.161 177.315 176.094 0.100 0.000 1.065 13 V CA -0.252 62.067 62.300 0.032 0.000 0.935 13 V CB 0.327 32.114 31.823 -0.061 0.000 1.061 13 V HN 0.073 nan 8.190 nan 0.000 0.484 14 R N 3.693 124.283 120.500 0.150 0.000 2.389 14 R HA 0.553 4.892 4.340 -0.001 0.000 0.295 14 R C -0.881 175.579 176.300 0.267 0.000 1.075 14 R CA -0.312 55.903 56.100 0.190 0.000 1.005 14 R CB 0.999 31.391 30.300 0.152 0.000 0.987 14 R HN 0.482 nan 8.270 nan 0.000 0.452 15 V N 3.506 123.577 119.914 0.262 0.000 2.709 15 V HA 0.309 4.428 4.120 -0.001 0.000 0.308 15 V C -1.236 175.017 176.094 0.264 0.000 1.062 15 V CA -1.063 61.408 62.300 0.284 0.000 0.901 15 V CB 1.626 33.600 31.823 0.251 0.000 1.003 15 V HN 0.699 nan 8.190 nan 0.000 0.425 16 Y N 3.622 123.977 120.300 0.091 0.000 2.391 16 Y HA 0.765 5.315 4.550 -0.001 0.000 0.341 16 Y C -0.586 175.328 175.900 0.022 0.000 0.965 16 Y CA -0.877 57.259 58.100 0.060 0.000 1.067 16 Y CB 1.829 40.303 38.460 0.023 0.000 1.199 16 Y HN 0.704 nan 8.280 nan 0.000 0.450 17 K N 5.448 125.532 120.400 -0.528 0.000 2.427 17 K HA 0.719 5.039 4.320 -0.001 0.000 0.252 17 K C -2.321 173.957 176.600 -0.537 0.000 0.931 17 K CA -0.945 55.115 56.287 -0.378 0.000 0.793 17 K CB 2.166 34.563 32.500 -0.172 0.000 1.211 17 K HN 0.586 nan 8.250 nan 0.000 0.426 18 V N 4.482 124.208 119.914 -0.314 0.000 2.540 18 V HA 0.425 4.545 4.120 -0.001 0.000 0.302 18 V C -1.417 174.682 176.094 0.009 0.000 1.035 18 V CA -0.415 61.770 62.300 -0.192 0.000 0.873 18 V CB 1.509 33.284 31.823 -0.079 0.000 0.992 18 V HN 0.948 nan 8.190 nan 0.000 0.428 19 H N 6.676 125.737 119.070 -0.014 0.000 2.511 19 H HA 0.504 5.060 4.556 -0.001 0.000 0.328 19 H C -1.035 174.312 175.328 0.032 0.000 1.044 19 H CA -0.707 55.362 56.048 0.035 0.000 1.212 19 H CB 1.420 31.247 29.762 0.107 0.000 1.428 19 H HN 0.684 nan 8.280 nan 0.000 0.483 20 K N 4.337 124.434 120.400 -0.505 0.000 2.339 20 K HA 0.085 4.404 4.320 -0.001 0.000 0.264 20 K C -0.553 175.799 176.600 -0.413 0.000 0.986 20 K CA -0.820 55.275 56.287 -0.320 0.000 0.866 20 K CB 1.669 34.077 32.500 -0.153 0.000 1.103 20 K HN 0.528 nan 8.250 nan 0.000 0.441 21 D N 3.719 124.002 120.400 -0.194 0.000 2.453 21 D HA 0.015 4.655 4.640 -0.001 0.000 0.223 21 D C 1.166 177.446 176.300 -0.034 0.000 1.183 21 D CA 0.236 54.199 54.000 -0.062 0.000 0.933 21 D CB 0.834 41.684 40.800 0.084 0.000 1.038 21 D HN 0.751 nan 8.370 nan 0.000 0.513 22 E N 3.388 123.557 120.200 -0.051 0.000 2.187 22 E HA -0.298 4.052 4.350 -0.001 0.000 0.199 22 E C 1.969 178.564 176.600 -0.008 0.000 1.004 22 E CA 2.361 58.744 56.400 -0.029 0.000 0.813 22 E CB -0.736 nan 29.700 nan 0.000 0.736 22 E HN 0.678 nan 8.360 nan 0.000 0.468 23 K N 0.409 120.811 120.400 0.003 0.000 1.967 23 K HA -0.100 4.219 4.320 -0.001 0.000 0.212 23 K C 2.692 179.299 176.600 0.012 0.000 1.044 23 K CA 2.466 58.759 56.287 0.010 0.000 0.942 23 K CB -1.586 30.926 32.500 0.019 0.000 0.726 23 K HN 0.752 nan 8.250 nan 0.000 0.440 24 T N -4.038 110.528 114.554 0.020 0.000 3.023 24 T HA 0.307 4.657 4.350 -0.001 0.000 0.266 24 T C 1.862 176.572 174.700 0.016 0.000 1.093 24 T CA 1.341 63.453 62.100 0.019 0.000 1.129 24 T CB -0.040 68.846 68.868 0.030 0.000 0.899 24 T HN 1.623 nan 8.240 nan 0.000 0.491 25 G N 0.611 109.423 108.800 0.020 0.000 2.176 25 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 25 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 25 G C 0.121 175.054 174.900 0.056 0.000 0.979 25 G CA -0.029 45.088 45.100 0.028 0.000 0.641 25 G HN 0.716 nan 8.290 nan 0.000 0.530 26 V N 2.113 122.060 119.914 0.056 0.000 2.572 26 V HA 0.381 4.500 4.120 -0.001 0.000 0.291 26 V C 0.648 176.816 176.094 0.123 0.000 1.039 26 V CA 0.287 62.637 62.300 0.084 0.000 1.055 26 V CB 1.349 33.218 31.823 0.077 0.000 0.969 26 V HN 0.478 nan 8.190 nan 0.000 0.482 27 Q N 2.765 122.671 119.800 0.176 0.000 2.306 27 Q HA 0.622 4.961 4.340 -0.001 0.000 0.265 27 Q C -0.782 175.389 176.000 0.284 0.000 1.022 27 Q CA -0.637 55.287 55.803 0.201 0.000 0.853 27 Q CB 2.346 31.212 28.738 0.212 0.000 1.327 27 Q HN 0.710 nan 8.270 nan 0.000 0.449 28 T N 1.043 115.697 114.554 0.167 0.000 2.881 28 T HA 0.488 4.837 4.350 -0.001 0.000 0.290 28 T C -0.563 173.896 174.700 -0.402 0.000 1.000 28 T CA -0.681 61.397 62.100 -0.036 0.000 0.978 28 T CB 1.428 70.270 68.868 -0.043 0.000 0.997 28 T HN 0.471 nan 8.240 nan 0.000 0.443 29 V N 1.034 120.449 119.914 -0.831 0.000 2.769 29 V HA 0.855 4.975 4.120 -0.001 0.000 0.312 29 V C -1.764 173.746 176.094 -0.974 0.000 1.058 29 V CA -0.992 60.764 62.300 -0.908 0.000 0.952 29 V CB 1.291 32.554 31.823 -0.932 0.000 1.019 29 V HN 0.835 nan 8.190 nan 0.000 0.445 30 Y N 0.972 121.028 120.300 -0.406 0.000 2.406 30 Y HA 0.756 5.305 4.550 -0.001 0.000 0.340 30 Y C -0.088 175.749 175.900 -0.105 0.000 0.975 30 Y CA -0.537 57.446 58.100 -0.195 0.000 1.056 30 Y CB 2.154 40.482 38.460 -0.220 0.000 1.210 30 Y HN 0.891 nan 8.280 nan 0.000 0.448 31 E N 5.083 125.445 120.200 0.269 0.000 2.292 31 E HA 0.776 5.126 4.350 -0.001 0.000 0.272 31 E C -1.270 175.506 176.600 0.293 0.000 0.881 31 E CA -0.868 55.737 56.400 0.341 0.000 0.754 31 E CB 1.689 31.734 29.700 0.574 0.000 1.201 31 E HN 0.735 nan 8.360 nan 0.000 0.425 32 M N 0.425 120.188 119.600 0.272 0.000 2.773 32 M HA 0.537 5.017 4.480 -0.001 0.000 0.270 32 M C -1.526 174.902 176.300 0.213 0.000 1.238 32 M CA -0.827 54.563 55.300 0.150 0.000 0.832 32 M CB 2.185 34.805 32.600 0.035 0.000 1.672 32 M HN 0.256 nan 8.290 nan 0.000 0.480 33 T N 1.593 116.226 114.554 0.131 0.000 2.812 33 T HA 0.686 5.035 4.350 -0.001 0.000 0.282 33 T C -0.680 174.058 174.700 0.064 0.000 0.990 33 T CA -0.529 61.660 62.100 0.148 0.000 0.960 33 T CB 1.860 70.843 68.868 0.192 0.000 0.948 33 T HN 0.500 nan 8.240 nan 0.000 0.438 34 V N 1.890 121.840 119.914 0.060 0.000 2.715 34 V HA 0.672 4.791 4.120 -0.001 0.000 0.310 34 V C -0.215 175.868 176.094 -0.017 0.000 1.054 34 V CA -0.895 61.420 62.300 0.024 0.000 0.928 34 V CB 1.874 33.729 31.823 0.053 0.000 1.007 34 V HN 1.078 nan 8.190 nan 0.000 0.437 35 C N 4.587 123.861 119.300 -0.043 0.000 2.397 35 C HA 0.816 5.275 4.460 -0.001 0.000 0.325 35 C C -0.745 174.182 174.990 -0.104 0.000 1.201 35 C CA -0.162 58.815 59.018 -0.069 0.000 1.377 35 C CB 0.505 28.211 27.740 -0.056 0.000 2.038 35 C HN 0.729 nan 8.230 nan 0.000 0.457 36 V N 7.689 127.509 119.914 -0.157 0.000 2.407 36 V HA 0.501 4.620 4.120 -0.001 0.000 0.291 36 V C -0.349 175.562 176.094 -0.306 0.000 1.018 36 V CA -0.301 61.856 62.300 -0.238 0.000 0.842 36 V CB 1.501 33.133 31.823 -0.320 0.000 0.996 36 V HN 0.800 nan 8.190 nan 0.000 0.426 37 L N 5.989 127.068 121.223 -0.240 0.000 2.346 37 L HA 0.649 4.988 4.340 -0.001 0.000 0.276 37 L C -0.720 176.001 176.870 -0.247 0.000 1.006 37 L CA -0.503 54.196 54.840 -0.234 0.000 0.817 37 L CB 1.984 43.991 42.059 -0.086 0.000 1.272 37 L HN 0.430 nan 8.230 nan 0.000 0.421 38 L N 2.438 123.432 121.223 -0.382 0.000 2.330 38 L HA 0.612 4.952 4.340 -0.001 0.000 0.271 38 L C -0.410 176.429 176.870 -0.052 0.000 1.013 38 L CA -0.611 54.043 54.840 -0.310 0.000 0.816 38 L CB 2.036 43.789 42.059 -0.510 0.000 1.287 38 L HN 0.573 nan 8.230 nan 0.000 0.435 39 E N -0.133 120.051 120.200 -0.027 0.000 2.367 39 E HA 0.777 5.127 4.350 -0.001 0.000 0.273 39 E C -0.679 175.911 176.600 -0.016 0.000 0.903 39 E CA -0.569 55.863 56.400 0.053 0.000 0.764 39 E CB 2.899 32.663 29.700 0.107 0.000 1.252 39 E HN 0.784 nan 8.360 nan 0.000 0.446 40 G N 1.046 109.852 108.800 0.011 0.000 2.345 40 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.285 40 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.285 40 G C -1.386 173.527 174.900 0.022 0.000 1.297 40 G CA -0.995 44.046 45.100 -0.099 0.000 0.875 40 G HN 0.459 nan 8.290 nan 0.000 0.506 41 E N 1.110 121.322 120.200 0.020 0.000 1.774 41 E HA 0.276 4.625 4.350 -0.001 0.000 0.265 41 E C 0.883 177.572 176.600 0.149 0.000 1.207 41 E CA 0.232 56.702 56.400 0.117 0.000 1.054 41 E CB -0.220 29.567 29.700 0.144 0.000 1.074 41 E HN 0.515 nan 8.360 nan 0.000 0.433 42 I N -1.284 119.365 120.570 0.132 0.000 3.597 42 I HA 0.230 4.400 4.170 -0.001 0.000 0.323 42 I C 0.256 176.478 176.117 0.176 0.000 1.535 42 I CA -0.326 61.053 61.300 0.133 0.000 1.028 42 I CB 0.527 38.602 38.000 0.124 0.000 1.354 42 I HN 0.005 nan 8.210 nan 0.000 0.544 43 E N 1.839 122.120 120.200 0.135 0.000 2.150 43 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 43 E C 2.202 178.897 176.600 0.158 0.000 0.985 43 E CA 2.318 58.801 56.400 0.139 0.000 0.814 43 E CB -0.385 29.351 29.700 0.059 0.000 0.752 43 E HN 0.699 nan 8.360 nan 0.000 0.466 44 T N -1.079 113.527 114.554 0.087 0.000 2.833 44 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 44 T C 1.973 176.683 174.700 0.017 0.000 1.054 44 T CA 1.303 63.429 62.100 0.044 0.000 1.135 44 T CB -0.576 68.298 68.868 0.010 0.000 0.869 44 T HN 0.211 nan 8.240 nan 0.000 0.466 45 S N 0.391 116.083 115.700 -0.013 0.000 2.442 45 S HA -0.062 4.407 4.470 -0.001 0.000 0.236 45 S C 1.585 176.037 174.600 -0.245 0.000 1.007 45 S CA 0.521 58.622 58.200 -0.165 0.000 0.965 45 S CB -0.721 62.304 63.200 -0.292 0.000 0.773 45 S HN 0.671 nan 8.310 nan 0.000 0.504 46 Y N 2.261 122.525 120.300 -0.061 0.000 2.353 46 Y HA 0.075 4.624 4.550 -0.001 0.000 0.294 46 Y C 3.236 179.116 175.900 -0.033 0.000 1.135 46 Y CA 1.086 59.158 58.100 -0.047 0.000 1.176 46 Y CB -0.779 37.657 38.460 -0.040 0.000 1.124 46 Y HN 0.434 nan 8.280 nan 0.000 0.537 47 T N -2.049 112.589 114.554 0.140 0.000 2.851 47 T HA -0.021 4.329 4.350 -0.001 0.000 0.262 47 T C 1.127 175.845 174.700 0.030 0.000 1.043 47 T CA 0.925 63.067 62.100 0.070 0.000 1.140 47 T CB -0.027 68.875 68.868 0.056 0.000 0.872 47 T HN -0.052 nan 8.240 nan 0.000 0.446 48 K N 1.196 121.605 120.400 0.015 0.000 2.564 48 K HA 0.666 4.985 4.320 -0.001 0.000 0.205 48 K C 0.748 177.334 176.600 -0.025 0.000 1.053 48 K CA 0.162 56.446 56.287 -0.004 0.000 1.072 48 K CB 0.130 32.628 32.500 -0.003 0.000 0.822 48 K HN 0.490 nan 8.250 nan 0.000 0.497 49 A N 1.843 124.637 122.820 -0.042 0.000 2.704 49 A HA -0.220 4.100 4.320 -0.001 0.000 0.299 49 A C -0.151 177.389 177.584 -0.072 0.000 1.507 49 A CA 1.139 53.133 52.037 -0.071 0.000 0.776 49 A CB -1.888 17.079 19.000 -0.055 0.000 1.027 49 A HN 0.384 nan 8.150 nan 0.000 0.475 50 D N -0.033 120.323 120.400 -0.072 0.000 2.456 50 D HA 0.363 5.003 4.640 -0.001 0.000 0.219 50 D C 0.962 177.208 176.300 -0.090 0.000 1.126 50 D CA -0.429 53.532 54.000 -0.066 0.000 0.890 50 D CB 0.112 40.883 40.800 -0.048 0.000 1.025 50 D HN 0.271 nan 8.370 nan 0.000 0.511 51 N N 1.436 120.084 118.700 -0.086 0.000 2.515 51 N HA -0.123 4.617 4.740 -0.001 0.000 0.185 51 N C 1.689 177.158 175.510 -0.068 0.000 1.109 51 N CA 0.261 53.255 53.050 -0.093 0.000 0.903 51 N CB 0.177 38.617 38.487 -0.078 0.000 0.969 51 N HN 0.479 nan 8.380 nan 0.000 0.450 52 S N 0.304 115.966 115.700 -0.063 0.000 2.419 52 S HA -0.116 4.353 4.470 -0.001 0.000 0.233 52 S C 1.915 176.464 174.600 -0.085 0.000 1.016 52 S CA 1.301 59.466 58.200 -0.058 0.000 0.974 52 S CB -0.529 62.636 63.200 -0.059 0.000 0.786 52 S HN 0.169 nan 8.310 nan 0.000 0.492 53 V N -1.463 118.388 119.914 -0.106 0.000 3.541 53 V HA 0.430 4.549 4.120 -0.001 0.000 0.267 53 V C 0.438 176.568 176.094 0.060 0.000 1.213 53 V CA -0.385 61.827 62.300 -0.148 0.000 1.149 53 V CB -0.847 30.908 31.823 -0.114 0.000 0.822 53 V HN 0.317 nan 8.190 nan 0.000 0.462 54 I N 2.084 122.646 120.570 -0.013 0.000 2.352 54 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 54 I C 0.101 176.259 176.117 0.068 0.000 1.036 54 I CA -0.852 60.432 61.300 -0.027 0.000 1.336 54 I CB 1.078 38.977 38.000 -0.168 0.000 1.407 54 I HN -0.034 nan 8.210 nan 0.000 0.497 55 V N 7.071 127.072 119.914 0.145 0.000 2.389 55 V HA 0.367 4.486 4.120 -0.001 0.000 0.264 55 V C 0.932 177.105 176.094 0.132 0.000 1.049 55 V CA -0.942 61.398 62.300 0.066 0.000 0.932 55 V CB 0.813 32.532 31.823 -0.173 0.000 1.011 55 V HN 0.886 nan 8.190 nan 0.000 0.475 56 A N 4.346 127.222 122.820 0.094 0.000 2.587 56 A HA 0.159 4.479 4.320 -0.001 0.000 0.235 56 A C 1.722 179.353 177.584 0.079 0.000 1.044 56 A CA 0.658 52.749 52.037 0.090 0.000 0.754 56 A CB 0.016 19.053 19.000 0.062 0.000 0.968 56 A HN 1.120 nan 8.150 nan 0.000 0.509 57 T N 0.058 114.662 114.554 0.084 0.000 2.759 57 T HA -0.222 4.128 4.350 -0.001 0.000 0.269 57 T C 1.283 175.985 174.700 0.003 0.000 1.042 57 T CA 1.946 64.056 62.100 0.016 0.000 1.140 57 T CB -0.491 68.393 68.868 0.027 0.000 0.864 57 T HN 0.763 nan 8.240 nan 0.000 0.455 58 D N 1.257 121.673 120.400 0.028 0.000 2.144 58 D HA -0.093 4.546 4.640 -0.001 0.000 0.199 58 D C 2.163 178.488 176.300 0.041 0.000 0.984 58 D CA 1.316 55.336 54.000 0.033 0.000 0.834 58 D CB -0.233 40.593 40.800 0.043 0.000 0.955 58 D HN 0.423 nan 8.370 nan 0.000 0.465 59 S N -0.573 115.161 115.700 0.057 0.000 2.402 59 S HA -0.058 4.411 4.470 -0.001 0.000 0.229 59 S C 1.998 176.658 174.600 0.100 0.000 1.021 59 S CA 0.425 58.676 58.200 0.086 0.000 0.974 59 S CB -0.172 63.094 63.200 0.109 0.000 0.800 59 S HN 0.338 nan 8.310 nan 0.000 0.484 60 I N 1.809 122.419 120.570 0.066 0.000 2.315 60 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 60 I C 2.490 178.619 176.117 0.020 0.000 1.117 60 I CA 1.119 62.470 61.300 0.085 0.000 1.404 60 I CB -0.225 37.700 38.000 -0.124 0.000 1.071 60 I HN 0.254 nan 8.210 nan 0.000 0.419 61 K N 1.175 121.540 120.400 -0.058 0.000 2.002 61 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 61 K C 1.932 178.376 176.600 -0.261 0.000 1.048 61 K CA 1.799 57.972 56.287 -0.189 0.000 0.930 61 K CB -0.121 32.303 32.500 -0.127 0.000 0.714 61 K HN 0.215 nan 8.250 nan 0.000 0.438 62 N N 0.553 119.228 118.700 -0.042 0.000 2.061 62 N HA -0.140 4.599 4.740 -0.001 0.000 0.193 62 N C 1.740 177.270 175.510 0.033 0.000 1.030 62 N CA 2.049 55.142 53.050 0.073 0.000 0.856 62 N CB -0.923 37.627 38.487 0.105 0.000 1.023 62 N HN 0.306 nan 8.380 nan 0.000 0.424 63 T N 1.713 116.272 114.554 0.009 0.000 2.759 63 T HA -0.056 4.293 4.350 -0.001 0.000 0.269 63 T C 2.104 176.757 174.700 -0.078 0.000 1.042 63 T CA 0.846 62.912 62.100 -0.057 0.000 1.140 63 T CB -0.261 68.574 68.868 -0.055 0.000 0.864 63 T HN 0.206 nan 8.240 nan 0.000 0.455 64 I N -0.131 120.395 120.570 -0.075 0.000 2.163 64 I HA -0.198 3.972 4.170 -0.001 0.000 0.243 64 I C 2.229 178.389 176.117 0.072 0.000 1.085 64 I CA 1.415 62.691 61.300 -0.040 0.000 1.347 64 I CB -0.490 37.420 38.000 -0.150 0.000 1.044 64 I HN 0.175 nan 8.210 nan 0.000 0.408 65 Y N 0.658 121.004 120.300 0.076 0.000 2.145 65 Y HA -0.209 4.341 4.550 -0.001 0.000 0.286 65 Y C 2.459 178.378 175.900 0.031 0.000 1.145 65 Y CA 1.080 59.213 58.100 0.055 0.000 1.148 65 Y CB -0.990 37.496 38.460 0.043 0.000 0.981 65 Y HN 0.086 nan 8.280 nan 0.000 0.507 66 I N -0.683 119.988 120.570 0.169 0.000 2.226 66 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 66 I C 2.164 178.304 176.117 0.038 0.000 1.100 66 I CA 1.900 63.242 61.300 0.070 0.000 1.374 66 I CB -0.615 37.392 38.000 0.011 0.000 1.057 66 I HN 0.179 nan 8.210 nan 0.000 0.413 67 T N 0.551 115.119 114.554 0.024 0.000 2.788 67 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 67 T C 2.018 176.836 174.700 0.196 0.000 1.044 67 T CA 1.281 63.417 62.100 0.060 0.000 1.139 67 T CB -0.317 68.554 68.868 0.006 0.000 0.867 67 T HN 0.470 nan 8.240 nan 0.000 0.454 68 A N 1.683 124.624 122.820 0.203 0.000 1.930 68 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 68 A C 2.197 179.761 177.584 -0.033 0.000 1.175 68 A CA 1.882 53.921 52.037 0.004 0.000 0.627 68 A CB -0.431 18.572 19.000 0.006 0.000 0.815 68 A HN 0.386 nan 8.150 nan 0.000 0.443 69 K N 0.233 120.649 120.400 0.026 0.000 2.062 69 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 69 K C 1.878 178.477 176.600 -0.002 0.000 1.051 69 K CA 1.856 58.147 56.287 0.007 0.000 0.941 69 K CB -0.328 32.187 32.500 0.024 0.000 0.719 69 K HN 0.575 nan 8.250 nan 0.000 0.440 70 Q N -0.052 119.753 119.800 0.009 0.000 2.424 70 Q HA 0.119 4.458 4.340 -0.001 0.000 0.204 70 Q C -0.232 175.770 176.000 0.003 0.000 0.933 70 Q CA 0.227 56.032 55.803 0.004 0.000 0.929 70 Q CB 0.310 29.048 28.738 0.001 0.000 1.037 70 Q HN 0.290 nan 8.270 nan 0.000 0.511 71 N N 0.481 119.185 118.700 0.008 0.000 2.571 71 N HA 0.398 5.138 4.740 -0.001 0.000 0.273 71 N C -2.898 172.575 175.510 -0.062 0.000 1.340 71 N CA -1.597 51.457 53.050 0.007 0.000 0.789 71 N CB 1.688 40.222 38.487 0.078 0.000 1.514 71 N HN -0.235 nan 8.380 nan 0.000 0.499 72 P HA 0.090 nan 4.420 nan 0.000 0.275 72 P C 0.817 177.948 177.300 -0.282 0.000 1.227 72 P CA -0.317 62.676 63.100 -0.178 0.000 0.781 72 P CB 0.719 32.340 31.700 -0.131 0.000 0.906 73 V N -0.734 118.869 119.914 -0.517 0.000 3.542 73 V HA 0.243 4.363 4.120 -0.001 0.000 0.296 73 V C 0.473 176.256 176.094 -0.517 0.000 1.364 73 V CA 0.295 62.141 62.300 -0.757 0.000 1.118 73 V CB -0.363 30.922 31.823 -0.897 0.000 0.972 73 V HN 0.563 nan 8.190 nan 0.000 0.430 74 T N 2.320 116.609 114.554 -0.442 0.000 2.916 74 T HA 0.620 4.970 4.350 -0.001 0.000 0.298 74 T C -3.043 171.552 174.700 -0.174 0.000 1.031 74 T CA -1.331 60.569 62.100 -0.332 0.000 0.993 74 T CB 2.257 70.837 68.868 -0.479 0.000 1.045 74 T HN 0.282 nan 8.240 nan 0.000 0.454 75 P HA 0.357 nan 4.420 nan 0.000 0.276 75 P C -2.114 175.113 177.300 -0.121 0.000 1.244 75 P CA -1.579 61.468 63.100 -0.088 0.000 0.801 75 P CB 0.583 32.297 31.700 0.023 0.000 1.006 76 P HA -0.212 nan 4.420 nan 0.000 0.216 76 P C 1.199 178.402 177.300 -0.163 0.000 1.154 76 P CA 1.652 64.697 63.100 -0.091 0.000 0.865 76 P CB 0.093 31.725 31.700 -0.113 0.000 0.789 77 E N -0.525 119.467 120.200 -0.346 0.000 2.097 77 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 77 E C 2.023 178.316 176.600 -0.513 0.000 1.000 77 E CA 0.974 57.004 56.400 -0.618 0.000 0.804 77 E CB -1.032 27.824 29.700 -1.407 0.000 0.740 77 E HN 0.161 nan 8.360 nan 0.000 0.454 78 L N -0.359 120.652 121.223 -0.353 0.000 2.005 78 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 78 L C 2.042 178.854 176.870 -0.097 0.000 1.072 78 L CA 1.551 56.279 54.840 -0.185 0.000 0.744 78 L CB -0.565 41.454 42.059 -0.066 0.000 0.895 78 L HN 0.137 nan 8.230 nan 0.000 0.433 79 F N 0.718 120.553 119.950 -0.193 0.000 2.126 79 F HA -0.081 4.446 4.527 -0.001 0.000 0.299 79 F C 2.148 177.867 175.800 -0.135 0.000 1.096 79 F CA 1.618 59.525 58.000 -0.154 0.000 1.255 79 F CB -1.059 37.847 39.000 -0.157 0.000 0.997 79 F HN 0.147 nan 8.300 nan 0.000 0.479 80 G N -0.911 107.712 108.800 -0.296 0.000 2.422 80 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 80 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 80 G C 1.786 176.510 174.900 -0.294 0.000 1.146 80 G CA 0.966 45.857 45.100 -0.348 0.000 0.769 80 G HN 0.449 nan 8.290 nan 0.000 0.547 81 S N 0.704 116.255 115.700 -0.249 0.000 2.343 81 S HA -0.065 4.405 4.470 -0.001 0.000 0.219 81 S C 2.259 176.759 174.600 -0.165 0.000 1.033 81 S CA 0.973 59.057 58.200 -0.192 0.000 1.014 81 S CB -0.330 62.746 63.200 -0.206 0.000 0.915 81 S HN 0.339 nan 8.310 nan 0.000 0.435 82 I N 0.998 121.464 120.570 -0.173 0.000 2.185 82 I HA -0.230 3.940 4.170 -0.001 0.000 0.246 82 I C 2.301 178.315 176.117 -0.172 0.000 1.088 82 I CA 0.989 62.206 61.300 -0.138 0.000 1.347 82 I CB -0.245 37.700 38.000 -0.093 0.000 1.041 82 I HN 0.207 nan 8.210 nan 0.000 0.415 83 L N 0.557 121.589 121.223 -0.320 0.000 2.044 83 L HA -0.016 4.324 4.340 -0.001 0.000 0.205 83 L C 2.358 179.224 176.870 -0.007 0.000 1.075 83 L CA 2.124 56.797 54.840 -0.279 0.000 0.747 83 L CB -1.177 40.560 42.059 -0.537 0.000 0.903 83 L HN 0.183 nan 8.230 nan 0.000 0.435 84 G N -2.128 106.649 108.800 -0.038 0.000 2.402 84 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 84 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 84 G C 1.497 176.443 174.900 0.077 0.000 1.162 84 G CA 1.126 46.254 45.100 0.046 0.000 0.777 84 G HN 0.379 nan 8.290 nan 0.000 0.539 85 T N 0.014 114.573 114.554 0.009 0.000 2.684 85 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 85 T C 2.023 176.730 174.700 0.011 0.000 1.036 85 T CA 1.841 63.942 62.100 0.003 0.000 1.148 85 T CB -0.395 68.460 68.868 -0.023 0.000 0.863 85 T HN 0.624 nan 8.240 nan 0.000 0.436 86 H N 0.018 119.022 119.070 -0.110 0.000 2.357 86 H HA -0.147 4.409 4.556 -0.001 0.000 0.296 86 H C 1.857 177.074 175.328 -0.186 0.000 1.108 86 H CA 2.022 57.948 56.048 -0.203 0.000 1.273 86 H CB -0.496 29.054 29.762 -0.352 0.000 1.367 86 H HN 0.388 nan 8.280 nan 0.000 0.498 87 F N 0.414 120.380 119.950 0.027 0.000 2.113 87 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 87 F C 2.637 178.448 175.800 0.019 0.000 1.103 87 F CA 1.455 59.485 58.000 0.050 0.000 1.248 87 F CB -0.477 38.531 39.000 0.014 0.000 0.999 87 F HN 0.375 nan 8.300 nan 0.000 0.475 88 I N -2.013 118.640 120.570 0.138 0.000 2.676 88 I HA -0.102 4.068 4.170 -0.001 0.000 0.259 88 I C 1.828 177.957 176.117 0.020 0.000 1.194 88 I CA 1.551 62.894 61.300 0.071 0.000 1.473 88 I CB -0.467 37.563 38.000 0.049 0.000 1.096 88 I HN 0.146 nan 8.210 nan 0.000 0.443 89 E N 1.254 121.422 120.200 -0.053 0.000 2.250 89 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 89 E C 1.855 178.337 176.600 -0.196 0.000 0.986 89 E CA 0.555 56.892 56.400 -0.104 0.000 0.849 89 E CB 0.258 29.889 29.700 -0.114 0.000 0.797 89 E HN 0.471 nan 8.360 nan 0.000 0.482 90 K N -0.293 119.908 120.400 -0.331 0.000 2.323 90 K HA 0.006 4.325 4.320 -0.001 0.000 0.197 90 K C -0.444 175.735 176.600 -0.701 0.000 1.043 90 K CA 0.467 56.406 56.287 -0.580 0.000 0.997 90 K CB 0.356 32.299 32.500 -0.928 0.000 0.807 90 K HN -0.063 nan 8.250 nan 0.000 0.497 91 Y N 1.107 121.351 120.300 -0.094 0.000 2.338 91 Y HA 0.335 4.885 4.550 -0.001 0.000 0.328 91 Y C 0.378 176.262 175.900 -0.027 0.000 0.965 91 Y CA -1.166 56.914 58.100 -0.034 0.000 1.208 91 Y CB 1.424 39.825 38.460 -0.099 0.000 1.132 91 Y HN -0.050 nan 8.280 nan 0.000 0.469 92 N N 1.325 120.127 118.700 0.171 0.000 2.205 92 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 92 N C 1.562 177.185 175.510 0.189 0.000 1.015 92 N CA 1.572 54.724 53.050 0.169 0.000 0.862 92 N CB -0.125 38.453 38.487 0.152 0.000 0.986 92 N HN 0.788 nan 8.380 nan 0.000 0.429 93 H N -0.777 118.303 119.070 0.016 0.000 2.553 93 H HA 0.159 4.715 4.556 -0.001 0.000 0.265 93 H C 0.201 175.255 175.328 -0.457 0.000 0.964 93 H CA -0.167 55.783 56.048 -0.164 0.000 1.156 93 H CB 0.153 29.887 29.762 -0.048 0.000 1.411 93 H HN -0.021 nan 8.280 nan 0.000 0.558 94 I N 3.374 123.583 120.570 -0.603 0.000 2.312 94 I HA 0.052 4.222 4.170 -0.001 0.000 0.291 94 I C 0.512 176.461 176.117 -0.281 0.000 1.031 94 I CA -0.355 60.669 61.300 -0.460 0.000 1.293 94 I CB 0.941 38.784 38.000 -0.262 0.000 1.403 94 I HN 0.270 nan 8.210 nan 0.000 0.484 95 H N 4.572 123.623 119.070 -0.032 0.000 2.750 95 H HA 0.462 5.018 4.556 -0.001 0.000 0.263 95 H C 0.483 175.783 175.328 -0.047 0.000 0.964 95 H CA 0.086 56.124 56.048 -0.018 0.000 1.205 95 H CB 1.003 30.768 29.762 0.006 0.000 1.454 95 H HN 0.603 nan 8.280 nan 0.000 0.503 96 A N 0.665 123.482 122.820 -0.006 0.000 2.486 96 A HA 0.758 5.078 4.320 -0.001 0.000 0.300 96 A C -1.022 176.387 177.584 -0.292 0.000 1.048 96 A CA -0.209 51.739 52.037 -0.149 0.000 0.696 96 A CB 1.485 20.406 19.000 -0.133 0.000 1.278 96 A HN 0.211 nan 8.150 nan 0.000 0.405 97 A N 2.295 124.877 122.820 -0.397 0.000 2.332 97 A HA 0.695 5.015 4.320 -0.001 0.000 0.300 97 A C -1.039 176.258 177.584 -0.478 0.000 1.153 97 A CA -0.528 51.290 52.037 -0.365 0.000 0.764 97 A CB 0.583 19.504 19.000 -0.132 0.000 1.174 97 A HN 0.811 nan 8.150 nan 0.000 0.467 98 H N 2.460 121.450 119.070 -0.134 0.000 2.623 98 H HA 0.386 4.941 4.556 -0.001 0.000 0.299 98 H C -0.902 174.344 175.328 -0.137 0.000 1.052 98 H CA -0.304 55.677 56.048 -0.113 0.000 1.231 98 H CB 1.278 30.981 29.762 -0.099 0.000 1.389 98 H HN 0.315 nan 8.280 nan 0.000 0.469 99 V N 4.186 124.076 119.914 -0.041 0.000 2.398 99 V HA 0.142 4.262 4.120 -0.001 0.000 0.286 99 V C 0.285 176.338 176.094 -0.068 0.000 1.026 99 V CA -0.708 61.541 62.300 -0.084 0.000 0.868 99 V CB 1.564 33.309 31.823 -0.130 0.000 0.982 99 V HN 0.680 nan 8.190 nan 0.000 0.443 100 N N 4.316 122.976 118.700 -0.066 0.000 2.407 100 N HA 0.672 5.411 4.740 -0.001 0.000 0.277 100 N C -1.236 174.240 175.510 -0.057 0.000 0.995 100 N CA -0.451 52.562 53.050 -0.062 0.000 0.903 100 N CB 1.199 39.653 38.487 -0.055 0.000 1.218 100 N HN 0.623 nan 8.380 nan 0.000 0.487 101 I N 2.983 123.515 120.570 -0.063 0.000 2.466 101 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 101 I C -0.786 175.277 176.117 -0.091 0.000 1.026 101 I CA -1.076 60.194 61.300 -0.049 0.000 1.078 101 I CB 1.998 39.989 38.000 -0.016 0.000 1.249 101 I HN 0.156 nan 8.210 nan 0.000 0.429 102 V N 5.183 125.026 119.914 -0.118 0.000 2.398 102 V HA 0.302 4.421 4.120 -0.001 0.000 0.286 102 V C -0.368 175.512 176.094 -0.356 0.000 1.026 102 V CA -0.470 61.696 62.300 -0.223 0.000 0.868 102 V CB 1.640 33.322 31.823 -0.235 0.000 0.982 102 V HN 0.800 nan 8.190 nan 0.000 0.443 103 C N 4.819 123.923 119.300 -0.327 0.000 2.255 103 C HA 0.521 4.980 4.460 -0.001 0.000 0.326 103 C C 0.265 175.048 174.990 -0.345 0.000 1.258 103 C CA -0.848 57.996 59.018 -0.289 0.000 1.676 103 C CB -0.694 26.939 27.740 -0.177 0.000 2.314 103 C HN 0.893 nan 8.230 nan 0.000 0.509 104 H N 1.239 120.274 119.070 -0.058 0.000 2.502 104 H HA 0.382 4.938 4.556 -0.001 0.000 0.327 104 H C 0.274 175.477 175.328 -0.209 0.000 1.099 104 H CA -0.211 55.748 56.048 -0.147 0.000 1.323 104 H CB 0.666 30.315 29.762 -0.189 0.000 1.450 104 H HN 0.508 nan 8.280 nan 0.000 0.502 105 R N 2.305 122.727 120.500 -0.129 0.000 2.442 105 R HA 0.057 4.397 4.340 -0.001 0.000 0.291 105 R C -0.867 175.251 176.300 -0.303 0.000 1.069 105 R CA 0.268 56.289 56.100 -0.132 0.000 1.022 105 R CB 0.580 30.847 30.300 -0.055 0.000 0.976 105 R HN 0.679 nan 8.270 nan 0.000 0.443 106 W N 1.952 123.267 121.300 0.025 0.000 2.481 106 W HA 0.164 4.824 4.660 -0.001 0.000 0.285 106 W C -0.573 176.013 176.519 0.111 0.000 1.017 106 W CA -0.645 56.716 57.345 0.026 0.000 1.499 106 W CB 1.876 31.239 29.460 -0.161 0.000 1.381 106 W HN 0.425 nan 8.180 nan 0.000 0.390 107 T N 2.672 117.458 114.554 0.387 0.000 2.851 107 T HA 0.157 4.506 4.350 -0.001 0.000 0.298 107 T C 0.423 175.356 174.700 0.387 0.000 0.977 107 T CA -0.383 61.906 62.100 0.316 0.000 1.126 107 T CB 0.718 69.703 68.868 0.195 0.000 0.916 107 T HN 0.259 nan 8.240 nan 0.000 0.529 108 R N 3.430 124.127 120.500 0.329 0.000 2.570 108 R HA 0.167 4.507 4.340 -0.001 0.000 0.277 108 R C 0.163 176.470 176.300 0.011 0.000 1.039 108 R CA -0.024 56.134 56.100 0.097 0.000 1.065 108 R CB 0.270 30.609 30.300 0.065 0.000 0.964 108 R HN 0.616 nan 8.270 nan 0.000 0.428 109 M N 3.105 122.640 119.600 -0.108 0.000 2.233 109 M HA 0.055 4.534 4.480 -0.001 0.000 0.350 109 M C -0.503 175.784 176.300 -0.021 0.000 1.176 109 M CA 0.352 55.619 55.300 -0.054 0.000 1.150 109 M CB 0.978 33.506 32.600 -0.120 0.000 1.530 109 M HN 0.524 nan 8.290 nan 0.000 0.459 110 D N 4.834 125.236 120.400 0.003 0.000 2.373 110 D HA 0.332 4.972 4.640 -0.001 0.000 0.227 110 D C -0.776 175.531 176.300 0.011 0.000 1.091 110 D CA -0.063 53.943 54.000 0.010 0.000 0.840 110 D CB 1.114 41.924 40.800 0.016 0.000 1.060 110 D HN 0.346 nan 8.370 nan 0.000 0.502 111 I N 2.348 122.930 120.570 0.021 0.000 2.355 111 I HA 0.102 4.272 4.170 -0.001 0.000 0.288 111 I C 0.290 176.414 176.117 0.012 0.000 0.999 111 I CA -0.328 60.988 61.300 0.026 0.000 1.163 111 I CB 1.466 39.510 38.000 0.072 0.000 1.316 111 I HN 0.315 nan 8.210 nan 0.000 0.454 112 D N 5.217 125.621 120.400 0.008 0.000 2.907 112 D HA -0.174 4.466 4.640 -0.001 0.000 0.226 112 D C 1.205 177.505 176.300 -0.001 0.000 1.141 112 D CA 1.559 55.560 54.000 0.002 0.000 0.779 112 D CB -0.922 39.877 40.800 -0.001 0.000 1.095 112 D HN 1.140 nan 8.370 nan 0.000 0.430 113 G N -0.567 108.234 108.800 0.002 0.000 2.176 113 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.253 113 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.253 113 G C 0.138 175.037 174.900 -0.002 0.000 0.979 113 G CA 0.770 45.871 45.100 0.002 0.000 0.641 113 G HN 0.618 nan 8.290 nan 0.000 0.530 114 K N -0.023 120.371 120.400 -0.009 0.000 2.318 114 K HA 0.658 4.978 4.320 -0.001 0.000 0.249 114 K C -3.375 173.211 176.600 -0.024 0.000 0.942 114 K CA -2.442 53.833 56.287 -0.020 0.000 0.808 114 K CB 2.928 35.406 32.500 -0.037 0.000 1.189 114 K HN 0.018 nan 8.250 nan 0.000 0.428 115 P HA 0.016 nan 4.420 nan 0.000 0.271 115 P C -0.591 176.667 177.300 -0.069 0.000 1.226 115 P CA 0.104 63.187 63.100 -0.028 0.000 0.765 115 P CB 0.256 31.946 31.700 -0.017 0.000 0.835 116 H N 6.254 125.223 119.070 -0.169 0.000 2.683 116 H HA 0.092 4.648 4.556 -0.001 0.000 0.339 116 H C -1.262 173.886 175.328 -0.300 0.000 1.081 116 H CA -1.531 54.365 56.048 -0.254 0.000 1.432 116 H CB 1.082 30.657 29.762 -0.313 0.000 1.462 116 H HN 0.293 nan 8.280 nan 0.000 0.557 117 P HA -0.101 nan 4.420 nan 0.000 0.221 117 P C 0.359 177.652 177.300 -0.012 0.000 1.150 117 P CA 1.515 64.520 63.100 -0.157 0.000 0.800 117 P CB 0.342 31.934 31.700 -0.179 0.000 0.787 118 H N -3.572 115.556 119.070 0.096 0.000 3.038 118 H HA 0.503 5.059 4.556 -0.001 0.000 0.238 118 H C -0.949 174.213 175.328 -0.277 0.000 1.246 118 H CA -0.429 55.608 56.048 -0.018 0.000 0.966 118 H CB -0.089 29.737 29.762 0.106 0.000 2.394 118 H HN -0.194 nan 8.280 nan 0.000 0.633 119 S N 1.292 116.552 115.700 -0.734 0.000 2.532 119 S HA 0.600 5.070 4.470 -0.001 0.000 0.299 119 S C -1.035 173.006 174.600 -0.931 0.000 1.105 119 S CA -0.483 57.318 58.200 -0.666 0.000 1.018 119 S CB 1.217 63.984 63.200 -0.721 0.000 1.021 119 S HN 0.277 nan 8.310 nan 0.000 0.483 120 F N 1.558 121.486 119.950 -0.037 0.000 2.611 120 F HA 0.723 5.249 4.527 -0.001 0.000 0.324 120 F C -0.201 175.735 175.800 0.227 0.000 1.061 120 F CA -1.152 56.905 58.000 0.094 0.000 0.954 120 F CB 1.134 40.207 39.000 0.122 0.000 1.301 120 F HN 0.422 nan 8.300 nan 0.000 0.482 121 I N 1.011 121.891 120.570 0.516 0.000 2.686 121 I HA 0.526 4.696 4.170 -0.001 0.000 0.295 121 I C -0.713 175.598 176.117 0.323 0.000 1.114 121 I CA -1.046 60.493 61.300 0.400 0.000 1.038 121 I CB 1.797 39.914 38.000 0.196 0.000 1.238 121 I HN 0.643 nan 8.210 nan 0.000 0.420 122 R N 5.365 125.942 120.500 0.128 0.000 2.893 122 R HA 0.135 4.474 4.340 -0.001 0.000 0.243 122 R C 0.424 176.697 176.300 -0.045 0.000 1.481 122 R CA -0.092 55.904 56.100 -0.173 0.000 1.250 122 R CB -0.260 29.819 30.300 -0.369 0.000 1.213 122 R HN 0.664 nan 8.270 nan 0.000 0.609 123 D N 0.569 120.975 120.400 0.011 0.000 2.371 123 D HA -0.028 4.612 4.640 -0.001 0.000 0.234 123 D C -0.540 175.767 176.300 0.013 0.000 1.049 123 D CA 0.124 54.143 54.000 0.031 0.000 0.907 123 D CB 0.213 41.051 40.800 0.063 0.000 0.891 123 D HN 0.285 nan 8.370 nan 0.000 0.531 124 S N -1.014 114.675 115.700 -0.018 0.000 2.680 124 S HA 0.113 4.583 4.470 -0.001 0.000 0.284 124 S C -0.908 173.674 174.600 -0.031 0.000 1.055 124 S CA -0.559 57.634 58.200 -0.011 0.000 0.849 124 S CB 1.291 64.502 63.200 0.018 0.000 1.068 124 S HN -0.107 nan 8.310 nan 0.000 0.453 125 E N 1.723 121.912 120.200 -0.019 0.000 2.476 125 E HA 0.181 4.531 4.350 -0.001 0.000 0.191 125 E C 0.430 177.034 176.600 0.006 0.000 1.064 125 E CA 0.096 56.487 56.400 -0.016 0.000 0.866 125 E CB 0.190 29.881 29.700 -0.014 0.000 0.952 125 E HN 0.581 nan 8.360 nan 0.000 0.492 126 E N 1.062 121.272 120.200 0.016 0.000 2.398 126 E HA 0.029 4.378 4.350 -0.001 0.000 0.263 126 E C -0.388 176.237 176.600 0.042 0.000 1.046 126 E CA -0.013 56.411 56.400 0.040 0.000 0.908 126 E CB 0.506 30.247 29.700 0.068 0.000 0.963 126 E HN -0.191 nan 8.360 nan 0.000 0.431 127 K N 3.095 123.521 120.400 0.043 0.000 2.395 127 K HA 0.391 4.711 4.320 -0.001 0.000 0.247 127 K C -0.727 175.900 176.600 0.045 0.000 0.973 127 K CA -0.962 55.325 56.287 0.002 0.000 0.828 127 K CB 1.970 34.440 32.500 -0.051 0.000 1.272 127 K HN 0.553 nan 8.250 nan 0.000 0.439 128 R N 1.751 122.236 120.500 -0.025 0.000 2.409 128 R HA 0.321 4.660 4.340 -0.001 0.000 0.313 128 R C -1.166 175.072 176.300 -0.104 0.000 0.953 128 R CA -0.241 55.847 56.100 -0.019 0.000 0.849 128 R CB 0.492 30.674 30.300 -0.196 0.000 1.171 128 R HN 0.682 nan 8.270 nan 0.000 0.458 129 N N 1.739 120.381 118.700 -0.097 0.000 2.531 129 N HA 0.630 5.370 4.740 -0.001 0.000 0.290 129 N C -1.403 174.017 175.510 -0.151 0.000 1.257 129 N CA -0.823 52.150 53.050 -0.129 0.000 0.863 129 N CB 2.419 40.834 38.487 -0.120 0.000 1.320 129 N HN 0.356 nan 8.380 nan 0.000 0.538 130 V N -2.718 117.113 119.914 -0.138 0.000 2.924 130 V HA 0.500 4.620 4.120 -0.001 0.000 0.300 130 V C -1.620 174.407 176.094 -0.113 0.000 1.227 130 V CA -0.803 61.412 62.300 -0.142 0.000 0.954 130 V CB 1.729 33.459 31.823 -0.155 0.000 1.055 130 V HN 0.754 nan 8.190 nan 0.000 0.429 131 Q N 2.717 122.459 119.800 -0.096 0.000 2.357 131 Q HA 0.739 5.079 4.340 -0.001 0.000 0.266 131 Q C -1.768 174.207 176.000 -0.042 0.000 1.021 131 Q CA -0.600 55.166 55.803 -0.063 0.000 0.784 131 Q CB 2.120 30.827 28.738 -0.051 0.000 1.243 131 Q HN 0.887 nan 8.270 nan 0.000 0.465 132 V N 4.179 124.062 119.914 -0.050 0.000 2.384 132 V HA 0.382 4.502 4.120 -0.001 0.000 0.287 132 V C -0.564 175.521 176.094 -0.015 0.000 1.020 132 V CA -0.668 61.603 62.300 -0.049 0.000 0.850 132 V CB 1.724 33.478 31.823 -0.113 0.000 0.987 132 V HN 0.761 nan 8.190 nan 0.000 0.436 133 D N 3.883 124.295 120.400 0.019 0.000 2.440 133 D HA 0.368 5.008 4.640 -0.001 0.000 0.239 133 D C -0.866 175.415 176.300 -0.033 0.000 1.084 133 D CA -0.159 53.852 54.000 0.019 0.000 0.843 133 D CB 2.615 43.496 40.800 0.136 0.000 1.097 133 D HN 0.272 nan 8.370 nan 0.000 0.531 134 V N 3.175 123.022 119.914 -0.111 0.000 2.328 134 V HA 0.239 4.359 4.120 -0.001 0.000 0.278 134 V C 0.303 176.342 176.094 -0.092 0.000 1.021 134 V CA -0.594 61.663 62.300 -0.072 0.000 0.838 134 V CB 1.542 33.328 31.823 -0.061 0.000 0.999 134 V HN 0.245 nan 8.190 nan 0.000 0.447 135 V N 3.749 123.642 119.914 -0.035 0.000 2.581 135 V HA 0.373 4.493 4.120 -0.001 0.000 0.303 135 V C 0.241 176.341 176.094 0.010 0.000 1.041 135 V CA -0.933 61.358 62.300 -0.016 0.000 0.907 135 V CB 2.015 33.844 31.823 0.010 0.000 0.994 135 V HN 0.876 nan 8.190 nan 0.000 0.442 136 E N 2.363 122.578 120.200 0.025 0.000 2.406 136 E HA 0.347 4.697 4.350 -0.001 0.000 0.258 136 E C 1.211 177.812 176.600 0.001 0.000 1.043 136 E CA 1.102 57.515 56.400 0.022 0.000 0.929 136 E CB 0.296 30.020 29.700 0.040 0.000 0.969 136 E HN 1.082 nan 8.360 nan 0.000 0.462 137 G N 4.184 112.987 108.800 0.005 0.000 2.184 137 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.264 137 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.264 137 G C 0.759 175.666 174.900 0.011 0.000 0.975 137 G CA 0.671 45.773 45.100 0.003 0.000 0.642 137 G HN 0.609 nan 8.290 nan 0.000 0.536 138 K N -0.255 120.157 120.400 0.019 0.000 2.412 138 K HA 0.468 4.787 4.320 -0.001 0.000 0.202 138 K C 1.433 178.058 176.600 0.043 0.000 1.102 138 K CA 0.531 56.834 56.287 0.028 0.000 1.027 138 K CB 1.106 33.622 32.500 0.028 0.000 0.931 138 K HN 1.400 nan 8.250 nan 0.000 0.557 139 G N 1.874 110.703 108.800 0.047 0.000 2.587 139 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.212 139 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.212 139 G C -0.796 174.153 174.900 0.082 0.000 1.327 139 G CA -0.814 44.330 45.100 0.073 0.000 0.898 139 G HN 0.089 nan 8.290 nan 0.000 0.551 140 I N 1.259 121.912 120.570 0.138 0.000 2.382 140 I HA 0.340 4.510 4.170 -0.001 0.000 0.286 140 I C -0.926 175.325 176.117 0.224 0.000 1.002 140 I CA -0.706 60.678 61.300 0.140 0.000 1.135 140 I CB 1.742 39.805 38.000 0.105 0.000 1.288 140 I HN 0.277 nan 8.210 nan 0.000 0.448 141 D N 7.615 128.107 120.400 0.152 0.000 2.198 141 D HA 0.557 5.197 4.640 -0.001 0.000 0.245 141 D C -0.340 176.062 176.300 0.169 0.000 1.079 141 D CA 0.000 54.106 54.000 0.176 0.000 0.854 141 D CB 2.460 43.331 40.800 0.118 0.000 1.148 141 D HN 0.325 nan 8.370 nan 0.000 0.456 142 I N 1.852 122.578 120.570 0.260 0.000 2.498 142 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 142 I C 0.031 176.319 176.117 0.286 0.000 1.032 142 I CA -0.662 60.763 61.300 0.208 0.000 1.073 142 I CB 1.881 39.956 38.000 0.124 0.000 1.251 142 I HN -0.101 nan 8.210 nan 0.000 0.426 143 K N 4.317 124.788 120.400 0.118 0.000 2.507 143 K HA 0.486 4.806 4.320 -0.001 0.000 0.253 143 K C -1.045 175.484 176.600 -0.118 0.000 0.969 143 K CA -0.328 55.974 56.287 0.024 0.000 0.908 143 K CB 1.648 34.131 32.500 -0.029 0.000 1.127 143 K HN 0.555 nan 8.250 nan 0.000 0.437 144 S N 1.056 116.591 115.700 -0.275 0.000 2.565 144 S HA 0.614 5.083 4.470 -0.001 0.000 0.290 144 S C -0.557 173.345 174.600 -1.164 0.000 1.150 144 S CA -0.826 57.033 58.200 -0.568 0.000 1.058 144 S CB 1.545 64.541 63.200 -0.339 0.000 1.032 144 S HN 0.676 nan 8.310 nan 0.000 0.510 145 S N 0.660 115.856 115.700 -0.840 0.000 2.643 145 S HA 0.781 5.251 4.470 -0.001 0.000 0.270 145 S C -1.590 172.872 174.600 -0.231 0.000 1.166 145 S CA -1.109 56.645 58.200 -0.745 0.000 0.815 145 S CB 0.612 63.575 63.200 -0.395 0.000 1.139 145 S HN 0.828 nan 8.310 nan 0.000 0.472 146 L N -0.775 120.437 121.223 -0.018 0.000 2.401 146 L HA 1.023 5.363 4.340 -0.001 0.000 0.266 146 L C -0.459 176.445 176.870 0.055 0.000 0.991 146 L CA -0.470 54.468 54.840 0.162 0.000 0.818 146 L CB 1.749 44.008 42.059 0.334 0.000 1.321 146 L HN 1.107 nan 8.230 nan 0.000 0.413 147 S N -0.238 115.492 115.700 0.049 0.000 2.671 147 S HA 0.841 5.311 4.470 -0.001 0.000 0.277 147 S C 0.491 175.103 174.600 0.020 0.000 1.165 147 S CA -0.254 57.954 58.200 0.013 0.000 0.822 147 S CB 1.117 64.308 63.200 -0.015 0.000 1.150 147 S HN 2.342 nan 8.310 nan 0.000 0.479 148 G N -0.371 108.432 108.800 0.004 0.000 2.153 148 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.252 148 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.252 148 G C -0.275 174.625 174.900 -0.001 0.000 0.994 148 G CA 0.330 45.431 45.100 0.002 0.000 0.698 148 G HN 1.314 nan 8.290 nan 0.000 0.521 149 L N 2.478 123.697 121.223 -0.007 0.000 2.302 149 L HA 0.630 4.969 4.340 -0.001 0.000 0.285 149 L C 0.430 177.257 176.870 -0.071 0.000 1.090 149 L CA -0.216 54.607 54.840 -0.027 0.000 0.866 149 L CB 0.527 42.572 42.059 -0.023 0.000 1.244 149 L HN 0.092 nan 8.230 nan 0.000 0.435 150 T N 5.183 119.695 114.554 -0.069 0.000 2.744 150 T HA 0.621 4.970 4.350 -0.001 0.000 0.291 150 T C -0.180 174.439 174.700 -0.135 0.000 0.957 150 T CA -0.359 61.688 62.100 -0.089 0.000 1.002 150 T CB 0.978 69.819 68.868 -0.045 0.000 0.919 150 T HN 0.471 nan 8.240 nan 0.000 0.468 151 V N 2.000 121.777 119.914 -0.228 0.000 3.102 151 V HA 0.910 5.029 4.120 -0.001 0.000 0.312 151 V C -0.923 175.061 176.094 -0.184 0.000 1.135 151 V CA -1.291 60.824 62.300 -0.309 0.000 1.022 151 V CB 2.085 33.456 31.823 -0.753 0.000 1.056 151 V HN 0.840 nan 8.190 nan 0.000 0.436 152 L N 1.948 123.163 121.223 -0.013 0.000 2.526 152 L HA 0.721 5.061 4.340 -0.001 0.000 0.263 152 L C -1.056 175.923 176.870 0.182 0.000 0.943 152 L CA -0.514 54.382 54.840 0.093 0.000 0.859 152 L CB 2.021 44.038 42.059 -0.070 0.000 1.313 152 L HN 1.050 nan 8.230 nan 0.000 0.406 153 K N 1.716 122.210 120.400 0.156 0.000 2.376 153 K HA 0.457 4.777 4.320 -0.001 0.000 0.257 153 K C 0.010 176.547 176.600 -0.105 0.000 0.939 153 K CA -0.137 56.154 56.287 0.006 0.000 0.809 153 K CB 1.936 34.351 32.500 -0.141 0.000 1.121 153 K HN 0.568 nan 8.250 nan 0.000 0.425 154 S N 1.291 116.920 115.700 -0.119 0.000 2.562 154 S HA -0.020 4.449 4.470 -0.001 0.000 0.221 154 S C 0.683 175.207 174.600 -0.128 0.000 0.975 154 S CA 0.623 58.720 58.200 -0.171 0.000 0.918 154 S CB -0.144 62.964 63.200 -0.153 0.000 0.772 154 S HN 0.816 nan 8.310 nan 0.000 0.531 155 T N 0.150 114.650 114.554 -0.089 0.000 2.661 155 T HA 0.439 4.789 4.350 -0.001 0.000 0.305 155 T C -1.364 173.304 174.700 -0.053 0.000 1.441 155 T CA -0.308 61.763 62.100 -0.047 0.000 0.999 155 T CB 0.326 69.181 68.868 -0.021 0.000 1.650 155 T HN 0.077 nan 8.240 nan 0.000 0.489 156 N N 0.042 118.733 118.700 -0.015 0.000 2.758 156 N HA -0.120 4.620 4.740 -0.001 0.000 0.248 156 N C -1.254 174.235 175.510 -0.036 0.000 1.076 156 N CA 1.363 54.402 53.050 -0.018 0.000 0.696 156 N CB -0.977 37.481 38.487 -0.049 0.000 0.979 156 N HN 0.706 nan 8.380 nan 0.000 0.550 157 S N -0.340 115.361 115.700 0.002 0.000 2.572 157 S HA 0.654 5.124 4.470 -0.001 0.000 0.274 157 S C -1.145 173.506 174.600 0.085 0.000 1.150 157 S CA -0.666 57.539 58.200 0.009 0.000 0.944 157 S CB 1.083 64.260 63.200 -0.038 0.000 1.071 157 S HN 0.298 nan 8.310 nan 0.000 0.479 158 Q N 2.386 122.266 119.800 0.133 0.000 2.544 158 Q HA 0.782 5.122 4.340 -0.001 0.000 0.291 158 Q C -1.725 174.449 176.000 0.291 0.000 1.068 158 Q CA -1.061 54.856 55.803 0.190 0.000 0.785 158 Q CB 1.851 30.739 28.738 0.251 0.000 1.481 158 Q HN 0.508 nan 8.270 nan 0.000 0.430 159 F N 2.083 122.066 119.950 0.056 0.000 3.395 159 F HA 0.473 4.999 4.527 -0.001 0.000 0.382 159 F C -2.181 173.730 175.800 0.185 0.000 1.264 159 F CA -0.483 57.557 58.000 0.067 0.000 1.277 159 F CB 1.069 40.069 39.000 0.000 0.000 1.780 159 F HN 0.753 nan 8.300 nan 0.000 0.691 160 W N 3.270 124.321 121.300 -0.414 0.000 3.075 160 W HA 0.635 5.295 4.660 0.000 0.000 0.334 160 W C 0.307 176.605 176.519 -0.369 0.000 1.243 160 W CA -1.497 55.560 57.345 -0.480 0.000 1.170 160 W CB 1.068 30.085 29.460 -0.739 0.000 1.452 160 W HN 1.209 nan 8.180 nan 0.000 0.572 161 G N 0.971 109.526 108.800 -0.408 0.000 2.143 161 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.249 161 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.249 161 G C -0.318 174.324 174.900 -0.431 0.000 0.981 161 G CA 0.282 45.097 45.100 -0.474 0.000 0.665 161 G HN 0.967 nan 8.290 nan 0.000 0.528 162 F N -0.762 118.936 119.950 -0.419 0.000 2.375 162 F HA 0.737 5.263 4.527 -0.001 0.000 0.313 162 F C 0.845 176.556 175.800 -0.149 0.000 1.176 162 F CA -1.948 55.862 58.000 -0.317 0.000 1.142 162 F CB 0.523 39.271 39.000 -0.421 0.000 1.275 162 F HN 0.121 nan 8.300 nan 0.000 0.544 163 L N 2.644 123.933 121.223 0.110 0.000 2.513 163 L HA 0.264 4.603 4.340 -0.001 0.000 0.272 163 L C -0.339 176.590 176.870 0.099 0.000 1.187 163 L CA 0.155 55.032 54.840 0.060 0.000 0.895 163 L CB 0.094 42.201 42.059 0.081 0.000 1.147 163 L HN 0.692 nan 8.230 nan 0.000 0.483 164 R N 4.259 124.765 120.500 0.010 0.000 2.514 164 R HA 0.490 4.830 4.340 -0.001 0.000 0.301 164 R C -1.208 175.127 176.300 0.058 0.000 0.962 164 R CA -0.711 55.410 56.100 0.034 0.000 0.882 164 R CB 1.658 31.926 30.300 -0.054 0.000 1.143 164 R HN 0.801 nan 8.270 nan 0.000 0.452 165 D N -0.053 120.406 120.400 0.098 0.000 3.103 165 D HA -0.082 4.558 4.640 -0.001 0.000 0.337 165 D C 0.361 176.717 176.300 0.093 0.000 1.356 165 D CA -0.644 53.417 54.000 0.102 0.000 0.951 165 D CB 0.003 40.888 40.800 0.142 0.000 1.438 165 D HN 0.404 nan 8.370 nan 0.000 0.562 166 E N -0.449 119.790 120.200 0.064 0.000 2.515 166 E HA -0.133 4.216 4.350 -0.001 0.000 0.201 166 E C 0.154 176.626 176.600 -0.213 0.000 1.071 166 E CA 0.775 57.122 56.400 -0.088 0.000 0.880 166 E CB -0.473 29.122 29.700 -0.175 0.000 0.828 166 E HN 0.590 nan 8.360 nan 0.000 0.540 167 Y N 0.595 120.915 120.300 0.033 0.000 2.481 167 Y HA 0.223 4.773 4.550 -0.001 0.000 0.247 167 Y C 0.469 176.397 175.900 0.048 0.000 1.151 167 Y CA -0.126 57.995 58.100 0.035 0.000 1.238 167 Y CB 1.065 39.546 38.460 0.034 0.000 1.179 167 Y HN -0.142 nan 8.280 nan 0.000 0.524 168 T N 0.171 114.829 114.554 0.174 0.000 2.767 168 T HA 0.239 4.589 4.350 -0.001 0.000 0.288 168 T C 1.073 175.841 174.700 0.114 0.000 0.963 168 T CA 0.108 62.305 62.100 0.162 0.000 1.019 168 T CB 1.319 70.299 68.868 0.185 0.000 0.923 168 T HN 0.374 nan 8.240 nan 0.000 0.468 169 T N 0.540 115.161 114.554 0.111 0.000 2.966 169 T HA 0.220 4.570 4.350 -0.001 0.000 0.254 169 T C 0.602 175.357 174.700 0.091 0.000 0.961 169 T CA -0.438 61.707 62.100 0.074 0.000 0.915 169 T CB -0.193 68.697 68.868 0.037 0.000 1.186 169 T HN 0.318 nan 8.240 nan 0.000 0.505 170 L N 2.808 124.110 121.223 0.132 0.000 2.525 170 L HA 0.308 4.647 4.340 -0.001 0.000 0.278 170 L C -0.033 176.988 176.870 0.252 0.000 1.218 170 L CA 0.384 55.316 54.840 0.154 0.000 0.878 170 L CB 0.221 42.360 42.059 0.132 0.000 1.127 170 L HN 0.126 nan 8.230 nan 0.000 0.492 171 K N 3.918 124.428 120.400 0.185 0.000 2.098 171 K HA 0.328 4.647 4.320 -0.001 0.000 0.261 171 K C -0.478 176.256 176.600 0.223 0.000 0.987 171 K CA -0.692 55.696 56.287 0.169 0.000 0.916 171 K CB 0.893 33.455 32.500 0.103 0.000 1.039 171 K HN 0.603 nan 8.250 nan 0.000 0.455 172 E N 0.758 121.025 120.200 0.111 0.000 2.354 172 E HA 0.066 4.416 4.350 -0.001 0.000 0.269 172 E C -0.500 175.972 176.600 -0.213 0.000 1.036 172 E CA 0.191 56.558 56.400 -0.055 0.000 0.876 172 E CB 1.394 30.932 29.700 -0.270 0.000 1.009 172 E HN 0.293 nan 8.360 nan 0.000 0.416 173 T N 1.834 116.185 114.554 -0.338 0.000 2.906 173 T HA 0.300 4.649 4.350 -0.001 0.000 0.295 173 T C -0.594 173.819 174.700 -0.478 0.000 1.061 173 T CA -0.597 61.374 62.100 -0.215 0.000 1.000 173 T CB 0.637 69.546 68.868 0.068 0.000 1.103 173 T HN 0.535 nan 8.240 nan 0.000 0.486 174 W N 1.345 122.697 121.300 0.086 0.000 2.871 174 W HA 0.299 4.958 4.660 -0.000 0.000 0.340 174 W C -0.047 176.514 176.519 0.070 0.000 1.058 174 W CA -0.252 57.117 57.345 0.040 0.000 1.633 174 W CB 0.678 30.075 29.460 -0.104 0.000 1.067 174 W HN 0.564 nan 8.180 nan 0.000 0.554 175 D N 0.865 121.400 120.400 0.225 0.000 2.764 175 D HA 0.256 4.895 4.640 -0.001 0.000 0.227 175 D C -0.479 175.910 176.300 0.149 0.000 1.347 175 D CA -0.026 54.072 54.000 0.164 0.000 0.953 175 D CB 1.208 42.102 40.800 0.157 0.000 1.476 175 D HN 0.014 nan 8.370 nan 0.000 0.585 176 R N 2.189 122.753 120.500 0.107 0.000 2.766 176 R HA 0.623 4.963 4.340 -0.001 0.000 0.270 176 R C -1.000 175.308 176.300 0.013 0.000 1.035 176 R CA -0.929 55.234 56.100 0.105 0.000 0.911 176 R CB 0.639 31.023 30.300 0.140 0.000 1.243 176 R HN 0.211 nan 8.270 nan 0.000 0.460 177 I N 1.577 122.130 120.570 -0.028 0.000 2.395 177 I HA 0.228 4.398 4.170 -0.001 0.000 0.289 177 I C -0.684 175.395 176.117 -0.063 0.000 1.023 177 I CA -0.916 60.296 61.300 -0.147 0.000 1.350 177 I CB 1.475 39.267 38.000 -0.345 0.000 1.409 177 I HN 0.379 nan 8.210 nan 0.000 0.507 178 L N 6.905 128.087 121.223 -0.068 0.000 2.342 178 L HA 0.512 4.852 4.340 -0.001 0.000 0.276 178 L C -0.513 176.430 176.870 0.122 0.000 0.997 178 L CA 0.297 55.145 54.840 0.014 0.000 0.838 178 L CB 1.358 43.398 42.059 -0.030 0.000 1.224 178 L HN 0.546 nan 8.230 nan 0.000 0.416 179 S N 3.276 119.028 115.700 0.087 0.000 2.542 179 S HA 0.911 5.380 4.470 -0.001 0.000 0.293 179 S C -0.807 173.820 174.600 0.045 0.000 1.089 179 S CA -0.183 58.069 58.200 0.086 0.000 0.961 179 S CB 1.519 64.762 63.200 0.070 0.000 1.062 179 S HN 0.838 nan 8.310 nan 0.000 0.483 180 T N 2.074 116.616 114.554 -0.020 0.000 2.827 180 T HA 0.370 4.720 4.350 -0.001 0.000 0.328 180 T C -2.451 172.197 174.700 -0.087 0.000 1.598 180 T CA -0.595 61.477 62.100 -0.046 0.000 1.043 180 T CB 1.329 70.190 68.868 -0.011 0.000 1.447 180 T HN 0.557 nan 8.240 nan 0.000 0.491 181 D N 2.120 122.487 120.400 -0.054 0.000 2.317 181 D HA 0.476 5.116 4.640 -0.001 0.000 0.234 181 D C -0.065 176.217 176.300 -0.030 0.000 1.112 181 D CA -0.032 53.939 54.000 -0.048 0.000 0.840 181 D CB 1.591 42.374 40.800 -0.029 0.000 1.078 181 D HN 0.328 nan 8.370 nan 0.000 0.486 182 V N 2.916 122.808 119.914 -0.037 0.000 2.498 182 V HA 0.206 4.325 4.120 -0.001 0.000 0.279 182 V C 0.427 176.529 176.094 0.014 0.000 1.048 182 V CA -0.230 62.079 62.300 0.015 0.000 0.967 182 V CB 1.461 33.298 31.823 0.024 0.000 0.988 182 V HN 0.448 nan 8.190 nan 0.000 0.473 183 D N 3.551 123.962 120.400 0.018 0.000 2.473 183 D HA 0.587 5.227 4.640 -0.001 0.000 0.253 183 D C -0.747 175.475 176.300 -0.130 0.000 1.233 183 D CA -0.120 53.860 54.000 -0.033 0.000 0.908 183 D CB 1.899 42.687 40.800 -0.020 0.000 1.170 183 D HN 0.702 nan 8.370 nan 0.000 0.558 184 A N 2.756 125.464 122.820 -0.187 0.000 2.330 184 A HA 0.691 5.011 4.320 -0.001 0.000 0.313 184 A C -0.373 177.110 177.584 -0.168 0.000 1.124 184 A CA -0.463 51.346 52.037 -0.381 0.000 0.774 184 A CB 1.599 20.289 19.000 -0.516 0.000 1.198 184 A HN 0.350 nan 8.150 nan 0.000 0.465 185 T N 2.253 116.705 114.554 -0.170 0.000 2.861 185 T HA 0.630 4.979 4.350 -0.001 0.000 0.287 185 T C -1.078 173.621 174.700 -0.000 0.000 1.003 185 T CA -0.082 61.890 62.100 -0.213 0.000 0.977 185 T CB 0.740 69.501 68.868 -0.178 0.000 0.996 185 T HN 0.771 nan 8.240 nan 0.000 0.448 186 W N 2.152 123.383 121.300 -0.114 0.000 2.619 186 W HA 0.717 5.377 4.660 -0.001 0.000 0.327 186 W C -0.516 175.887 176.519 -0.193 0.000 1.027 186 W CA -1.229 56.003 57.345 -0.189 0.000 1.233 186 W CB 0.698 29.989 29.460 -0.281 0.000 1.370 186 W HN 0.544 nan 8.180 nan 0.000 0.453 187 Q N 2.887 122.679 119.800 -0.013 0.000 2.267 187 Q HA 0.383 4.723 4.340 -0.001 0.000 0.255 187 Q C -1.064 174.935 176.000 -0.002 0.000 0.923 187 Q CA -0.175 55.638 55.803 0.018 0.000 0.925 187 Q CB 1.005 29.764 28.738 0.036 0.000 1.195 187 Q HN 0.613 nan 8.270 nan 0.000 0.417 188 W N 2.919 124.318 121.300 0.164 0.000 2.359 188 W HA 0.350 5.010 4.660 -0.001 0.000 0.344 188 W C 0.169 176.685 176.519 -0.006 0.000 1.170 188 W CA -0.614 56.831 57.345 0.166 0.000 1.296 188 W CB 0.691 30.390 29.460 0.398 0.000 1.197 188 W HN 0.478 nan 8.180 nan 0.000 0.618 189 K N 2.931 123.392 120.400 0.103 0.000 2.382 189 K HA -0.060 4.259 4.320 -0.001 0.000 0.275 189 K C 0.480 176.890 176.600 -0.317 0.000 1.009 189 K CA -0.403 55.818 56.287 -0.110 0.000 0.970 189 K CB 0.383 32.787 32.500 -0.159 0.000 0.934 189 K HN 0.527 nan 8.250 nan 0.000 0.479 190 N N 3.262 121.867 118.700 -0.160 0.000 2.356 190 N HA -0.090 4.650 4.740 -0.001 0.000 0.252 190 N C -1.204 174.164 175.510 -0.237 0.000 1.241 190 N CA 0.591 53.581 53.050 -0.101 0.000 0.861 190 N CB 0.127 38.608 38.487 -0.010 0.000 1.075 190 N HN 0.290 nan 8.380 nan 0.000 0.461 191 F N 0.911 120.915 119.950 0.092 0.000 2.421 191 F HA 0.164 4.690 4.527 -0.001 0.000 0.337 191 F C 1.892 177.730 175.800 0.063 0.000 1.105 191 F CA -0.637 57.417 58.000 0.090 0.000 1.049 191 F CB 1.568 40.624 39.000 0.094 0.000 1.139 191 F HN 0.526 nan 8.300 nan 0.000 0.479 192 S N 1.085 116.921 115.700 0.227 0.000 2.368 192 S HA 0.288 4.757 4.470 -0.001 0.000 0.225 192 S C 0.841 175.512 174.600 0.119 0.000 1.030 192 S CA 0.727 59.007 58.200 0.134 0.000 0.999 192 S CB -0.389 62.873 63.200 0.103 0.000 0.844 192 S HN 0.976 nan 8.310 nan 0.000 0.459 193 G N -0.745 108.137 108.800 0.136 0.000 2.430 193 G HA2 0.470 4.430 3.960 -0.001 0.000 0.300 193 G HA3 0.470 4.430 3.960 -0.001 0.000 0.300 193 G C -0.038 174.891 174.900 0.048 0.000 1.330 193 G CA -0.305 44.840 45.100 0.076 0.000 0.813 193 G HN 0.178 nan 8.290 nan 0.000 0.487 194 L N 0.055 121.280 121.223 0.004 0.000 2.021 194 L HA -0.194 4.145 4.340 -0.001 0.000 0.215 194 L C 2.980 179.834 176.870 -0.026 0.000 1.074 194 L CA 2.642 57.464 54.840 -0.029 0.000 0.760 194 L CB -0.117 41.923 42.059 -0.032 0.000 0.889 194 L HN 0.847 nan 8.230 nan 0.000 0.433 195 Q N -0.178 119.618 119.800 -0.006 0.000 2.096 195 Q HA -0.318 4.021 4.340 -0.001 0.000 0.204 195 Q C 2.000 177.995 176.000 -0.009 0.000 0.982 195 Q CA 2.296 58.093 55.803 -0.010 0.000 0.850 195 Q CB -0.071 28.666 28.738 -0.002 0.000 0.901 195 Q HN 0.596 nan 8.270 nan 0.000 0.422 196 E N -0.785 119.441 120.200 0.043 0.000 2.106 196 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 196 E C 1.923 178.579 176.600 0.093 0.000 0.984 196 E CA 1.059 57.525 56.400 0.110 0.000 0.806 196 E CB 0.163 30.031 29.700 0.280 0.000 0.750 196 E HN 0.234 nan 8.360 nan 0.000 0.458 197 V N 1.017 120.902 119.914 -0.048 0.000 2.358 197 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 197 V C 2.418 178.471 176.094 -0.069 0.000 1.047 197 V CA 1.937 64.095 62.300 -0.237 0.000 1.035 197 V CB -0.487 31.131 31.823 -0.341 0.000 0.658 197 V HN 0.261 nan 8.190 nan 0.000 0.452 198 R N 0.733 121.194 120.500 -0.064 0.000 2.091 198 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 198 R C 2.535 178.784 176.300 -0.084 0.000 1.136 198 R CA 1.833 57.903 56.100 -0.050 0.000 0.959 198 R CB -0.570 29.701 30.300 -0.048 0.000 0.856 198 R HN 0.699 nan 8.270 nan 0.000 0.437 199 S N -0.316 115.296 115.700 -0.146 0.000 2.419 199 S HA -0.155 4.315 4.470 -0.001 0.000 0.233 199 S C 1.191 175.600 174.600 -0.318 0.000 1.016 199 S CA 1.251 59.303 58.200 -0.246 0.000 0.974 199 S CB -0.361 62.640 63.200 -0.332 0.000 0.786 199 S HN 0.531 nan 8.310 nan 0.000 0.492 200 H N -0.385 118.611 119.070 -0.124 0.000 2.549 200 H HA 0.411 4.967 4.556 -0.001 0.000 0.279 200 H C 1.627 176.627 175.328 -0.546 0.000 1.018 200 H CA -0.030 55.849 56.048 -0.282 0.000 1.175 200 H CB 0.226 29.825 29.762 -0.272 0.000 1.485 200 H HN 0.119 nan 8.280 nan 0.000 0.543 201 V N 1.900 121.696 119.914 -0.196 0.000 2.311 201 V HA -0.262 3.858 4.120 -0.001 0.000 0.256 201 V C -0.567 175.454 176.094 -0.122 0.000 1.077 201 V CA 2.212 64.468 62.300 -0.073 0.000 1.067 201 V CB -0.765 31.076 31.823 0.029 0.000 0.659 201 V HN 0.432 nan 8.190 nan 0.000 0.451 202 P HA -0.117 nan 4.420 nan 0.000 0.220 202 P C 1.492 178.765 177.300 -0.044 0.000 1.148 202 P CA 1.246 64.322 63.100 -0.040 0.000 0.803 202 P CB -0.078 31.610 31.700 -0.020 0.000 0.782 203 K N -1.548 118.742 120.400 -0.183 0.000 2.211 203 K HA -0.081 4.239 4.320 -0.001 0.000 0.203 203 K C 1.743 178.393 176.600 0.084 0.000 1.050 203 K CA 1.073 57.313 56.287 -0.079 0.000 0.945 203 K CB -0.515 31.911 32.500 -0.124 0.000 0.732 203 K HN 0.106 nan 8.250 nan 0.000 0.451 204 F N 2.066 122.105 119.950 0.149 0.000 2.069 204 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 204 F C 2.053 178.059 175.800 0.344 0.000 1.113 204 F CA 1.226 59.360 58.000 0.223 0.000 1.214 204 F CB -0.736 38.268 39.000 0.007 0.000 0.978 204 F HN 0.024 nan 8.300 nan 0.000 0.474 205 D N -0.123 120.517 120.400 0.400 0.000 2.149 205 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 205 D C 2.362 178.911 176.300 0.415 0.000 0.972 205 D CA 1.303 55.525 54.000 0.370 0.000 0.835 205 D CB -0.503 40.433 40.800 0.227 0.000 0.966 205 D HN 0.210 nan 8.370 nan 0.000 0.476 206 A N 0.477 123.471 122.820 0.290 0.000 1.902 206 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 206 A C 2.332 180.025 177.584 0.182 0.000 1.181 206 A CA 2.049 54.210 52.037 0.207 0.000 0.623 206 A CB -0.843 18.238 19.000 0.136 0.000 0.818 206 A HN 0.215 nan 8.150 nan 0.000 0.443 207 T N -1.889 112.815 114.554 0.250 0.000 2.904 207 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 207 T C 1.450 176.129 174.700 -0.036 0.000 1.059 207 T CA 1.236 63.385 62.100 0.081 0.000 1.137 207 T CB -0.302 68.678 68.868 0.188 0.000 0.879 207 T HN 0.771 nan 8.240 nan 0.000 0.467 208 W N 2.323 123.720 121.300 0.162 0.000 2.381 208 W HA 0.072 4.732 4.660 -0.000 0.000 0.301 208 W C 2.432 178.989 176.519 0.062 0.000 1.205 208 W CA 0.855 58.347 57.345 0.244 0.000 1.285 208 W CB -0.477 29.234 29.460 0.419 0.000 1.133 208 W HN 0.193 nan 8.180 nan 0.000 0.521 209 A N -0.215 122.596 122.820 -0.015 0.000 1.969 209 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 209 A C 1.896 179.288 177.584 -0.319 0.000 1.169 209 A CA 2.158 54.005 52.037 -0.316 0.000 0.635 209 A CB -1.228 17.815 19.000 0.072 0.000 0.810 209 A HN 0.316 nan 8.150 nan 0.000 0.445 210 T N 0.022 114.436 114.554 -0.233 0.000 2.812 210 T HA 0.065 4.415 4.350 -0.001 0.000 0.264 210 T C 2.251 176.756 174.700 -0.324 0.000 1.042 210 T CA 1.331 63.290 62.100 -0.234 0.000 1.140 210 T CB -0.344 68.405 68.868 -0.198 0.000 0.870 210 T HN 0.565 nan 8.240 nan 0.000 0.445 211 A N 1.574 124.096 122.820 -0.496 0.000 1.902 211 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 211 A C 2.286 179.666 177.584 -0.340 0.000 1.181 211 A CA 1.617 53.337 52.037 -0.529 0.000 0.623 211 A CB -0.515 17.854 19.000 -1.053 0.000 0.818 211 A HN 0.382 nan 8.150 nan 0.000 0.443 212 R N -0.360 119.871 120.500 -0.448 0.000 2.075 212 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 212 R C 2.267 178.427 176.300 -0.233 0.000 1.126 212 R CA 1.587 57.466 56.100 -0.369 0.000 0.963 212 R CB -0.252 29.663 30.300 -0.640 0.000 0.858 212 R HN 0.749 nan 8.270 nan 0.000 0.435 213 E N -0.052 120.006 120.200 -0.237 0.000 2.031 213 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 213 E C 1.866 178.409 176.600 -0.095 0.000 0.994 213 E CA 1.512 57.827 56.400 -0.142 0.000 0.800 213 E CB 0.009 29.632 29.700 -0.129 0.000 0.752 213 E HN 0.180 nan 8.360 nan 0.000 0.447 214 V N 1.184 121.033 119.914 -0.109 0.000 2.380 214 V HA -0.287 3.832 4.120 -0.001 0.000 0.251 214 V C 2.376 178.455 176.094 -0.026 0.000 1.063 214 V CA 2.281 64.538 62.300 -0.072 0.000 1.055 214 V CB -0.698 31.070 31.823 -0.093 0.000 0.657 214 V HN 0.443 nan 8.190 nan 0.000 0.455 215 T N -0.097 114.452 114.554 -0.008 0.000 2.737 215 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 215 T C 1.841 176.574 174.700 0.055 0.000 1.038 215 T CA 1.188 63.321 62.100 0.056 0.000 1.144 215 T CB -0.258 68.666 68.868 0.092 0.000 0.866 215 T HN 0.145 nan 8.240 nan 0.000 0.434 216 L N 1.192 122.422 121.223 0.013 0.000 1.994 216 L HA 0.052 4.392 4.340 -0.001 0.000 0.208 216 L C 2.443 179.367 176.870 0.090 0.000 1.071 216 L CA 1.688 56.551 54.840 0.038 0.000 0.745 216 L CB -1.045 41.010 42.059 -0.008 0.000 0.892 216 L HN 0.181 nan 8.230 nan 0.000 0.431 217 K N -1.159 119.264 120.400 0.038 0.000 2.032 217 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 217 K C 1.951 178.573 176.600 0.037 0.000 1.048 217 K CA 2.027 58.331 56.287 0.029 0.000 0.927 217 K CB -0.052 32.446 32.500 -0.003 0.000 0.712 217 K HN 0.299 nan 8.250 nan 0.000 0.441 218 T N 0.618 115.193 114.554 0.034 0.000 2.746 218 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 218 T C 1.420 176.146 174.700 0.043 0.000 1.039 218 T CA 1.428 63.539 62.100 0.018 0.000 1.142 218 T CB -0.392 68.472 68.868 -0.008 0.000 0.866 218 T HN 0.283 nan 8.240 nan 0.000 0.444 219 F N 2.190 122.113 119.950 -0.044 0.000 2.126 219 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 219 F C 2.415 178.197 175.800 -0.030 0.000 1.096 219 F CA 1.159 59.136 58.000 -0.038 0.000 1.255 219 F CB -0.529 38.452 39.000 -0.031 0.000 0.997 219 F HN 0.142 nan 8.300 nan 0.000 0.479 220 A N -0.223 122.654 122.820 0.095 0.000 1.898 220 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 220 A C 2.099 179.638 177.584 -0.076 0.000 1.181 220 A CA 1.827 53.866 52.037 0.003 0.000 0.620 220 A CB -0.716 18.332 19.000 0.080 0.000 0.819 220 A HN 0.552 nan 8.150 nan 0.000 0.442 221 E N -0.561 119.611 120.200 -0.048 0.000 2.340 221 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 221 E C -0.264 176.301 176.600 -0.060 0.000 0.996 221 E CA -0.027 56.346 56.400 -0.046 0.000 0.869 221 E CB 0.098 29.785 29.700 -0.022 0.000 0.835 221 E HN 0.514 nan 8.360 nan 0.000 0.493 222 D N 1.038 121.390 120.400 -0.081 0.000 2.383 222 D HA -0.018 4.621 4.640 -0.001 0.000 0.252 222 D C -0.394 175.854 176.300 -0.088 0.000 1.166 222 D CA 0.135 54.092 54.000 -0.072 0.000 0.879 222 D CB 0.463 41.222 40.800 -0.067 0.000 1.164 222 D HN -0.131 nan 8.370 nan 0.000 0.462 223 N N 2.897 121.575 118.700 -0.037 0.000 3.194 223 N HA 0.106 4.845 4.740 -0.001 0.000 0.271 223 N C -1.332 174.192 175.510 0.023 0.000 1.308 223 N CA -0.222 52.821 53.050 -0.012 0.000 1.042 223 N CB 0.205 38.703 38.487 0.018 0.000 1.310 223 N HN 0.121 nan 8.380 nan 0.000 0.502 224 S N -0.048 115.654 115.700 0.004 0.000 2.608 224 S HA 0.597 5.067 4.470 -0.001 0.000 0.291 224 S C 0.895 175.538 174.600 0.072 0.000 1.146 224 S CA -0.533 57.687 58.200 0.034 0.000 1.043 224 S CB 1.539 64.745 63.200 0.010 0.000 1.037 224 S HN 0.516 nan 8.310 nan 0.000 0.520 225 A N 1.643 124.515 122.820 0.086 0.000 2.251 225 A HA 0.413 4.733 4.320 -0.001 0.000 0.209 225 A C 0.478 178.157 177.584 0.158 0.000 1.187 225 A CA 0.218 52.323 52.037 0.114 0.000 0.823 225 A CB -0.327 18.666 19.000 -0.011 0.000 0.846 225 A HN 0.900 nan 8.150 nan 0.000 0.486 226 S N -2.208 113.553 115.700 0.101 0.000 2.563 226 S HA 0.318 4.788 4.470 -0.001 0.000 0.279 226 S C 0.309 174.923 174.600 0.023 0.000 1.155 226 S CA -0.088 58.168 58.200 0.094 0.000 0.928 226 S CB 0.999 64.259 63.200 0.100 0.000 1.107 226 S HN 0.192 nan 8.310 nan 0.000 0.462 227 V N 2.940 122.844 119.914 -0.016 0.000 2.469 227 V HA -0.195 3.924 4.120 -0.001 0.000 0.251 227 V C 2.636 178.727 176.094 -0.005 0.000 1.064 227 V CA 2.408 64.698 62.300 -0.016 0.000 1.066 227 V CB -1.019 30.783 31.823 -0.034 0.000 0.667 227 V HN 0.909 nan 8.190 nan 0.000 0.461 228 Q N 0.214 120.015 119.800 0.002 0.000 2.061 228 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 228 Q C 2.378 178.393 176.000 0.026 0.000 0.984 228 Q CA 2.153 57.964 55.803 0.013 0.000 0.846 228 Q CB -0.721 28.022 28.738 0.009 0.000 0.902 228 Q HN 0.648 nan 8.270 nan 0.000 0.421 229 A N -0.268 122.564 122.820 0.020 0.000 1.933 229 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 229 A C 2.206 179.820 177.584 0.050 0.000 1.175 229 A CA 1.896 53.954 52.037 0.035 0.000 0.628 229 A CB -0.825 18.185 19.000 0.016 0.000 0.814 229 A HN 0.397 nan 8.150 nan 0.000 0.444 230 T N 0.778 115.337 114.554 0.008 0.000 2.857 230 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 230 T C 1.930 176.579 174.700 -0.086 0.000 1.048 230 T CA 1.650 63.735 62.100 -0.025 0.000 1.139 230 T CB -0.355 68.496 68.868 -0.029 0.000 0.874 230 T HN 0.741 nan 8.240 nan 0.000 0.455 231 M N -0.560 118.972 119.600 -0.112 0.000 2.349 231 M HA 0.128 4.607 4.480 -0.001 0.000 0.266 231 M C 2.177 178.324 176.300 -0.256 0.000 1.076 231 M CA 1.309 56.418 55.300 -0.319 0.000 1.126 231 M CB -0.755 31.683 32.600 -0.270 0.000 1.392 231 M HN 0.120 nan 8.290 nan 0.000 0.440 232 Y N 2.328 122.531 120.300 -0.161 0.000 2.200 232 Y HA -0.094 4.456 4.550 -0.001 0.000 0.290 232 Y C 2.106 177.947 175.900 -0.098 0.000 1.137 232 Y CA 1.763 59.804 58.100 -0.099 0.000 1.163 232 Y CB -0.164 38.263 38.460 -0.055 0.000 0.988 232 Y HN 0.182 nan 8.280 nan 0.000 0.518 233 K N -0.414 119.933 120.400 -0.089 0.000 2.097 233 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 233 K C 2.049 178.533 176.600 -0.194 0.000 1.049 233 K CA 1.976 58.181 56.287 -0.136 0.000 0.933 233 K CB -0.266 32.208 32.500 -0.044 0.000 0.717 233 K HN 0.413 nan 8.250 nan 0.000 0.442 234 M N 0.451 119.914 119.600 -0.229 0.000 2.099 234 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 234 M C 2.516 178.734 176.300 -0.138 0.000 1.067 234 M CA 1.649 56.824 55.300 -0.208 0.000 1.124 234 M CB -0.427 31.944 32.600 -0.382 0.000 1.353 234 M HN 0.193 nan 8.290 nan 0.000 0.410 235 A N 0.214 122.930 122.820 -0.173 0.000 1.902 235 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 235 A C 2.007 179.482 177.584 -0.182 0.000 1.181 235 A CA 1.730 53.731 52.037 -0.060 0.000 0.623 235 A CB -0.758 18.210 19.000 -0.054 0.000 0.818 235 A HN 0.507 nan 8.150 nan 0.000 0.443 236 E N -0.322 119.677 120.200 -0.335 0.000 2.049 236 E HA -0.286 4.064 4.350 -0.001 0.000 0.198 236 E C 2.313 178.807 176.600 -0.177 0.000 1.007 236 E CA 1.864 58.082 56.400 -0.303 0.000 0.809 236 E CB -0.275 29.216 29.700 -0.347 0.000 0.749 236 E HN 0.789 nan 8.360 nan 0.000 0.450 237 Q N 0.072 119.781 119.800 -0.152 0.000 2.124 237 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 237 Q C 2.305 178.230 176.000 -0.125 0.000 0.977 237 Q CA 1.067 56.800 55.803 -0.117 0.000 0.850 237 Q CB -0.125 28.552 28.738 -0.101 0.000 0.901 237 Q HN 0.371 nan 8.270 nan 0.000 0.429 238 I N 0.489 120.977 120.570 -0.137 0.000 2.252 238 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 238 I C 2.144 178.155 176.117 -0.177 0.000 1.102 238 I CA 0.984 62.174 61.300 -0.182 0.000 1.385 238 I CB -0.190 37.689 38.000 -0.202 0.000 1.064 238 I HN 0.199 nan 8.210 nan 0.000 0.414 239 L N 0.560 121.698 121.223 -0.142 0.000 2.191 239 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 239 L C 2.656 179.463 176.870 -0.105 0.000 1.103 239 L CA 1.098 55.864 54.840 -0.123 0.000 0.769 239 L CB -0.474 41.525 42.059 -0.101 0.000 0.908 239 L HN 0.250 nan 8.230 nan 0.000 0.438 240 A N -0.558 122.201 122.820 -0.102 0.000 2.072 240 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 240 A C 2.223 179.762 177.584 -0.074 0.000 1.156 240 A CA 0.628 52.618 52.037 -0.078 0.000 0.701 240 A CB -0.156 18.800 19.000 -0.073 0.000 0.816 240 A HN 0.291 nan 8.150 nan 0.000 0.458 241 R N -1.453 118.990 120.500 -0.095 0.000 2.280 241 R HA 0.100 4.440 4.340 -0.001 0.000 0.195 241 R C 0.001 176.251 176.300 -0.083 0.000 0.935 241 R CA 0.368 56.416 56.100 -0.086 0.000 1.033 241 R CB 0.252 30.491 30.300 -0.102 0.000 0.964 241 R HN 0.454 nan 8.270 nan 0.000 0.489 242 Q N 0.287 120.025 119.800 -0.104 0.000 2.269 242 Q HA 0.083 4.423 4.340 -0.001 0.000 0.263 242 Q C -0.235 175.714 176.000 -0.084 0.000 0.983 242 Q CA -0.194 55.555 55.803 -0.090 0.000 0.777 242 Q CB 1.992 30.638 28.738 -0.154 0.000 1.273 242 Q HN -0.134 nan 8.270 nan 0.000 0.440 243 Q N 3.481 123.260 119.800 -0.035 0.000 2.378 243 Q HA 0.104 4.444 4.340 -0.001 0.000 0.205 243 Q C 0.496 176.484 176.000 -0.020 0.000 0.954 243 Q CA 0.933 56.719 55.803 -0.028 0.000 0.901 243 Q CB 0.296 29.028 28.738 -0.009 0.000 0.981 243 Q HN 0.698 nan 8.270 nan 0.000 0.483 244 L N 0.514 121.747 121.223 0.016 0.000 2.599 244 L HA 0.121 4.461 4.340 -0.001 0.000 0.230 244 L C 0.094 176.984 176.870 0.034 0.000 1.141 244 L CA 0.465 55.356 54.840 0.086 0.000 0.877 244 L CB -0.423 41.830 42.059 0.323 0.000 1.009 244 L HN 0.246 nan 8.230 nan 0.000 0.447 245 I N -0.203 120.284 120.570 -0.139 0.000 2.365 245 I HA 0.073 4.243 4.170 -0.001 0.000 0.291 245 I C 1.395 177.447 176.117 -0.109 0.000 1.004 245 I CA 0.221 61.378 61.300 -0.238 0.000 1.311 245 I CB 1.564 39.364 38.000 -0.332 0.000 1.401 245 I HN 0.162 nan 8.210 nan 0.000 0.491 246 E N 2.889 123.048 120.200 -0.068 0.000 2.132 246 E HA 0.017 4.366 4.350 -0.001 0.000 0.193 246 E C 0.031 176.617 176.600 -0.024 0.000 0.951 246 E CA 0.663 57.044 56.400 -0.032 0.000 0.843 246 E CB 0.582 30.277 29.700 -0.007 0.000 0.807 246 E HN 0.785 nan 8.360 nan 0.000 0.467 247 T N -2.040 112.504 114.554 -0.017 0.000 2.900 247 T HA 0.595 4.944 4.350 -0.001 0.000 0.303 247 T C -0.759 173.955 174.700 0.023 0.000 1.142 247 T CA -0.950 61.153 62.100 0.006 0.000 1.007 247 T CB 2.090 70.970 68.868 0.020 0.000 1.156 247 T HN -0.173 nan 8.240 nan 0.000 0.490 248 V N 1.507 121.448 119.914 0.046 0.000 2.588 248 V HA 0.634 4.754 4.120 -0.001 0.000 0.304 248 V C -0.245 175.914 176.094 0.107 0.000 1.042 248 V CA -0.740 61.611 62.300 0.086 0.000 0.877 248 V CB 1.516 33.400 31.823 0.100 0.000 0.996 248 V HN 1.073 nan 8.190 nan 0.000 0.425 249 E N 2.734 122.970 120.200 0.061 0.000 2.195 249 E HA 0.620 4.969 4.350 -0.001 0.000 0.271 249 E C -2.037 174.564 176.600 0.002 0.000 0.923 249 E CA -0.598 55.841 56.400 0.064 0.000 0.790 249 E CB 1.871 31.581 29.700 0.016 0.000 1.155 249 E HN 0.631 nan 8.360 nan 0.000 0.402 250 Y N 1.209 121.537 120.300 0.047 0.000 2.442 250 Y HA 0.354 4.903 4.550 -0.001 0.000 0.344 250 Y C -0.502 175.416 175.900 0.031 0.000 0.976 250 Y CA -0.553 57.574 58.100 0.045 0.000 1.040 250 Y CB 2.557 41.044 38.460 0.046 0.000 1.228 250 Y HN 0.362 nan 8.280 nan 0.000 0.451 251 S N 5.129 120.924 115.700 0.158 0.000 2.745 251 S HA 0.576 5.046 4.470 -0.001 0.000 0.283 251 S C -1.564 173.091 174.600 0.091 0.000 1.170 251 S CA -0.549 57.707 58.200 0.094 0.000 1.119 251 S CB -0.096 63.126 63.200 0.037 0.000 1.035 251 S HN 0.554 nan 8.310 nan 0.000 0.483 252 L N 5.833 127.109 121.223 0.088 0.000 2.298 252 L HA 0.490 4.830 4.340 -0.001 0.000 0.284 252 L C -2.582 174.297 176.870 0.015 0.000 1.013 252 L CA -2.144 52.731 54.840 0.059 0.000 0.824 252 L CB 1.826 43.929 42.059 0.072 0.000 1.221 252 L HN 0.360 nan 8.230 nan 0.000 0.418 253 P HA 0.145 nan 4.420 nan 0.000 0.284 253 P C -0.614 176.644 177.300 -0.070 0.000 1.432 253 P CA -0.515 62.568 63.100 -0.030 0.000 0.929 253 P CB 0.587 32.272 31.700 -0.025 0.000 1.158 254 N N 3.676 122.308 118.700 -0.112 0.000 2.416 254 N HA -0.013 4.726 4.740 -0.001 0.000 0.271 254 N C -0.356 174.899 175.510 -0.425 0.000 1.245 254 N CA 0.422 53.337 53.050 -0.226 0.000 0.940 254 N CB 0.079 38.416 38.487 -0.249 0.000 1.175 254 N HN 0.129 nan 8.380 nan 0.000 0.483 255 K N 3.406 123.648 120.400 -0.262 0.000 2.258 255 K HA 0.184 4.504 4.320 -0.001 0.000 0.284 255 K C -0.347 176.127 176.600 -0.209 0.000 1.051 255 K CA -0.518 55.640 56.287 -0.215 0.000 0.923 255 K CB 0.747 33.231 32.500 -0.027 0.000 1.046 255 K HN 0.557 nan 8.250 nan 0.000 0.474 256 H N 2.389 121.455 119.070 -0.007 0.000 2.502 256 H HA 0.159 4.715 4.556 -0.001 0.000 0.327 256 H C -0.799 174.473 175.328 -0.093 0.000 1.099 256 H CA -0.210 55.856 56.048 0.031 0.000 1.323 256 H CB 0.716 30.464 29.762 -0.024 0.000 1.450 256 H HN 0.454 nan 8.280 nan 0.000 0.502 257 Y N 2.418 122.832 120.300 0.190 0.000 2.376 257 Y HA 0.159 4.709 4.550 -0.001 0.000 0.326 257 Y C -0.393 175.836 175.900 0.549 0.000 0.970 257 Y CA -0.722 57.516 58.100 0.230 0.000 1.248 257 Y CB 0.437 38.980 38.460 0.139 0.000 1.117 257 Y HN 0.423 nan 8.280 nan 0.000 0.476 258 F N 1.737 121.884 119.950 0.328 0.000 2.389 258 F HA 0.274 4.801 4.527 -0.001 0.000 0.337 258 F C 0.942 176.845 175.800 0.171 0.000 1.112 258 F CA -1.500 56.641 58.000 0.235 0.000 1.192 258 F CB 0.710 39.776 39.000 0.110 0.000 1.185 258 F HN 0.438 nan 8.300 nan 0.000 0.552 259 E N 1.983 122.294 120.200 0.184 0.000 2.374 259 E HA 0.333 4.683 4.350 -0.001 0.000 0.260 259 E C -0.721 175.832 176.600 -0.078 0.000 1.101 259 E CA -0.222 56.048 56.400 -0.216 0.000 0.907 259 E CB 1.075 30.672 29.700 -0.172 0.000 1.014 259 E HN 0.360 nan 8.360 nan 0.000 0.427 260 I N 2.106 122.590 120.570 -0.143 0.000 2.411 260 I HA 0.105 4.274 4.170 -0.001 0.000 0.284 260 I C -0.438 175.682 176.117 0.005 0.000 1.012 260 I CA -0.728 60.567 61.300 -0.007 0.000 1.119 260 I CB 1.422 39.436 38.000 0.024 0.000 1.261 260 I HN 0.345 nan 8.210 nan 0.000 0.448 261 D N 7.002 127.444 120.400 0.070 0.000 2.343 261 D HA 0.221 4.861 4.640 -0.001 0.000 0.255 261 D C 0.308 176.708 176.300 0.166 0.000 1.187 261 D CA 0.259 54.315 54.000 0.093 0.000 0.875 261 D CB 1.308 42.181 40.800 0.121 0.000 1.136 261 D HN 0.470 nan 8.370 nan 0.000 0.469 262 L N 2.744 123.957 121.223 -0.016 0.000 2.906 262 L HA 0.016 4.356 4.340 -0.001 0.000 0.255 262 L C 2.173 178.765 176.870 -0.463 0.000 1.166 262 L CA -0.095 54.556 54.840 -0.315 0.000 0.977 262 L CB 0.149 42.040 42.059 -0.280 0.000 1.313 262 L HN 0.340 nan 8.230 nan 0.000 0.549 263 S N 0.453 116.064 115.700 -0.149 0.000 2.440 263 S HA -0.204 4.265 4.470 -0.001 0.000 0.240 263 S C 1.656 176.224 174.600 -0.054 0.000 1.014 263 S CA 0.876 59.027 58.200 -0.082 0.000 0.980 263 S CB -0.609 62.599 63.200 0.012 0.000 0.775 263 S HN 0.723 nan 8.310 nan 0.000 0.499 264 W N 1.457 122.787 121.300 0.050 0.000 2.825 264 W HA 0.197 4.857 4.660 0.000 0.000 0.243 264 W C 0.641 177.204 176.519 0.074 0.000 1.293 264 W CA 0.359 57.732 57.345 0.047 0.000 1.403 264 W CB -1.014 28.473 29.460 0.046 0.000 1.134 264 W HN 0.513 nan 8.180 nan 0.000 0.666 265 H N 1.461 120.114 119.070 -0.695 0.000 2.572 265 H HA 0.276 4.832 4.556 -0.001 0.000 0.248 265 H C 0.428 175.571 175.328 -0.308 0.000 1.397 265 H CA -0.396 55.283 56.048 -0.614 0.000 1.319 265 H CB -0.335 28.770 29.762 -1.095 0.000 1.452 265 H HN -0.021 nan 8.280 nan 0.000 0.535 266 K N 2.841 123.029 120.400 -0.355 0.000 3.341 266 K HA -0.195 4.125 4.320 -0.001 0.000 0.305 266 K C 0.949 177.465 176.600 -0.140 0.000 1.270 266 K CA 0.852 56.986 56.287 -0.255 0.000 0.897 266 K CB -1.428 30.872 32.500 -0.333 0.000 1.264 266 K HN 0.999 nan 8.250 nan 0.000 0.468 267 G N -0.161 108.570 108.800 -0.115 0.000 2.143 267 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.248 267 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.248 267 G C -0.045 174.811 174.900 -0.073 0.000 0.991 267 G CA 0.047 45.104 45.100 -0.071 0.000 0.689 267 G HN 0.169 nan 8.290 nan 0.000 0.522 268 L N 0.925 122.089 121.223 -0.100 0.000 2.628 268 L HA 0.193 4.533 4.340 -0.001 0.000 0.274 268 L C 0.679 177.505 176.870 -0.074 0.000 1.209 268 L CA 0.464 55.256 54.840 -0.081 0.000 0.930 268 L CB 0.431 42.431 42.059 -0.098 0.000 1.183 268 L HN 0.306 nan 8.230 nan 0.000 0.492 269 Q N 4.213 123.985 119.800 -0.046 0.000 2.322 269 Q HA 0.195 4.535 4.340 -0.001 0.000 0.256 269 Q C 0.021 176.001 176.000 -0.034 0.000 0.960 269 Q CA 0.106 55.890 55.803 -0.032 0.000 0.934 269 Q CB 0.727 29.454 28.738 -0.017 0.000 1.200 269 Q HN 0.530 nan 8.270 nan 0.000 0.435 270 N N 1.022 119.696 118.700 -0.042 0.000 2.475 270 N HA 0.024 4.763 4.740 -0.001 0.000 0.272 270 N C -1.408 174.050 175.510 -0.086 0.000 1.482 270 N CA 0.026 53.040 53.050 -0.060 0.000 0.863 270 N CB 0.834 39.275 38.487 -0.077 0.000 1.400 270 N HN 0.524 nan 8.380 nan 0.000 0.489 271 T N -3.707 110.820 114.554 -0.045 0.000 2.906 271 T HA 0.766 5.116 4.350 -0.001 0.000 0.295 271 T C 0.865 175.573 174.700 0.013 0.000 1.075 271 T CA -0.025 62.053 62.100 -0.037 0.000 1.005 271 T CB 1.709 70.566 68.868 -0.018 0.000 1.136 271 T HN 0.272 nan 8.240 nan 0.000 0.498 272 G N 2.292 111.119 108.800 0.045 0.000 2.583 272 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.292 272 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.292 272 G C 0.761 175.715 174.900 0.090 0.000 1.203 272 G CA 0.772 45.921 45.100 0.083 0.000 0.987 272 G HN 1.057 nan 8.290 nan 0.000 0.554 273 K N 0.743 121.186 120.400 0.072 0.000 2.281 273 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 273 K C 2.024 178.661 176.600 0.062 0.000 1.046 273 K CA 1.970 58.296 56.287 0.065 0.000 0.938 273 K CB -0.278 32.247 32.500 0.042 0.000 0.737 273 K HN 0.484 nan 8.250 nan 0.000 0.458 274 N N -0.426 118.304 118.700 0.049 0.000 2.236 274 N HA 0.125 4.865 4.740 -0.001 0.000 0.196 274 N C -0.783 174.754 175.510 0.044 0.000 1.114 274 N CA -0.054 53.019 53.050 0.039 0.000 0.859 274 N CB 0.866 39.363 38.487 0.017 0.000 0.982 274 N HN 0.078 nan 8.380 nan 0.000 0.493 275 A N 0.854 123.711 122.820 0.062 0.000 2.522 275 A HA 0.071 4.391 4.320 -0.001 0.000 0.256 275 A C 0.707 178.418 177.584 0.211 0.000 1.086 275 A CA 0.394 52.453 52.037 0.037 0.000 0.763 275 A CB 0.257 19.267 19.000 0.017 0.000 1.024 275 A HN 0.328 nan 8.150 nan 0.000 0.502 276 E N 1.494 121.790 120.200 0.160 0.000 2.564 276 E HA 0.115 4.464 4.350 -0.001 0.000 0.203 276 E C -0.623 176.181 176.600 0.340 0.000 0.867 276 E CA 0.104 56.655 56.400 0.252 0.000 1.250 276 E CB 0.649 30.424 29.700 0.125 0.000 1.215 276 E HN 0.484 nan 8.360 nan 0.000 0.566 277 V N 2.935 122.949 119.914 0.166 0.000 2.364 277 V HA 0.306 4.426 4.120 -0.001 0.000 0.272 277 V C -0.777 175.388 176.094 0.119 0.000 1.036 277 V CA -0.177 62.236 62.300 0.189 0.000 0.880 277 V CB 0.223 32.095 31.823 0.082 0.000 0.991 277 V HN 0.041 nan 8.190 nan 0.000 0.460 278 F N 2.260 122.290 119.950 0.134 0.000 2.556 278 F HA 0.784 5.310 4.527 -0.001 0.000 0.327 278 F C 0.445 176.337 175.800 0.153 0.000 1.059 278 F CA -1.002 57.106 58.000 0.180 0.000 0.953 278 F CB 1.868 41.025 39.000 0.261 0.000 1.227 278 F HN 0.464 nan 8.300 nan 0.000 0.478 279 A N 3.275 126.273 122.820 0.298 0.000 2.273 279 A HA 0.678 4.998 4.320 -0.001 0.000 0.320 279 A C -2.735 174.834 177.584 -0.025 0.000 1.358 279 A CA -1.709 50.406 52.037 0.129 0.000 0.910 279 A CB -0.092 18.970 19.000 0.103 0.000 1.159 279 A HN 0.343 nan 8.150 nan 0.000 0.526 280 P HA 0.144 nan 4.420 nan 0.000 0.271 280 P C -0.688 176.366 177.300 -0.411 0.000 1.220 280 P CA 0.239 62.988 63.100 -0.585 0.000 0.768 280 P CB 0.665 32.036 31.700 -0.548 0.000 0.848 281 Q N 1.799 121.305 119.800 -0.490 0.000 2.314 281 Q HA 0.220 4.559 4.340 -0.001 0.000 0.259 281 Q C 0.824 176.672 176.000 -0.254 0.000 0.951 281 Q CA -0.160 55.410 55.803 -0.390 0.000 0.909 281 Q CB 1.377 29.759 28.738 -0.593 0.000 1.236 281 Q HN 0.373 nan 8.270 nan 0.000 0.444 282 S N 1.950 117.547 115.700 -0.173 0.000 2.402 282 S HA -0.104 4.365 4.470 -0.001 0.000 0.229 282 S C 0.229 174.781 174.600 -0.079 0.000 1.021 282 S CA 1.381 59.513 58.200 -0.113 0.000 0.974 282 S CB 0.054 63.206 63.200 -0.080 0.000 0.800 282 S HN 0.784 nan 8.310 nan 0.000 0.484 283 D N -0.990 119.365 120.400 -0.075 0.000 2.694 283 D HA 0.445 5.085 4.640 -0.001 0.000 0.260 283 D C -3.056 173.226 176.300 -0.030 0.000 1.250 283 D CA -1.404 52.577 54.000 -0.032 0.000 0.763 283 D CB 0.132 40.920 40.800 -0.019 0.000 1.311 283 D HN -0.050 nan 8.370 nan 0.000 0.420 284 P HA 0.405 nan 4.420 nan 0.000 0.302 284 P C -0.993 176.368 177.300 0.103 0.000 1.307 284 P CA -0.615 62.506 63.100 0.035 0.000 0.754 284 P CB 0.528 32.248 31.700 0.034 0.000 1.298 285 N N -2.418 116.352 118.700 0.116 0.000 2.329 285 N HA 0.342 5.082 4.740 -0.001 0.000 0.282 285 N C -0.457 175.155 175.510 0.171 0.000 1.198 285 N CA -0.685 52.477 53.050 0.188 0.000 0.790 285 N CB 1.605 40.114 38.487 0.038 0.000 1.579 285 N HN 0.476 nan 8.380 nan 0.000 0.475 286 G N -0.117 108.825 108.800 0.237 0.000 2.476 286 G HA2 0.469 4.429 3.960 -0.001 0.000 0.269 286 G HA3 0.469 4.429 3.960 -0.001 0.000 0.269 286 G C -0.967 173.946 174.900 0.021 0.000 1.195 286 G CA -0.384 44.782 45.100 0.111 0.000 0.843 286 G HN 0.493 nan 8.290 nan 0.000 0.545 287 L N 1.930 123.160 121.223 0.013 0.000 2.446 287 L HA 0.623 4.962 4.340 -0.001 0.000 0.268 287 L C -1.161 175.713 176.870 0.007 0.000 0.975 287 L CA -0.594 54.250 54.840 0.006 0.000 0.848 287 L CB 1.559 43.624 42.059 0.010 0.000 1.225 287 L HN 0.357 nan 8.230 nan 0.000 0.410 288 I N 4.792 125.368 120.570 0.010 0.000 2.404 288 I HA 0.549 4.718 4.170 -0.001 0.000 0.293 288 I C -0.242 175.901 176.117 0.043 0.000 0.992 288 I CA -0.125 61.186 61.300 0.018 0.000 1.149 288 I CB 1.703 39.708 38.000 0.007 0.000 1.315 288 I HN 0.514 nan 8.210 nan 0.000 0.446 289 K N 4.661 125.090 120.400 0.048 0.000 2.433 289 K HA 0.935 5.255 4.320 -0.001 0.000 0.252 289 K C -1.407 175.240 176.600 0.078 0.000 1.015 289 K CA -0.842 55.487 56.287 0.070 0.000 0.860 289 K CB 2.571 35.102 32.500 0.052 0.000 1.359 289 K HN 0.794 nan 8.250 nan 0.000 0.452 290 C N -1.072 118.291 119.300 0.105 0.000 3.213 290 C HA 0.388 4.848 4.460 -0.001 0.000 0.424 290 C C -1.362 173.706 174.990 0.130 0.000 0.995 290 C CA -0.687 58.396 59.018 0.109 0.000 1.109 290 C CB 0.706 28.516 27.740 0.115 0.000 1.526 290 C HN 0.778 nan 8.230 nan 0.000 0.616 291 T N 3.529 118.145 114.554 0.104 0.000 2.758 291 T HA 0.620 4.970 4.350 -0.001 0.000 0.285 291 T C -0.189 174.575 174.700 0.107 0.000 0.981 291 T CA -0.427 61.731 62.100 0.097 0.000 0.965 291 T CB 1.427 70.333 68.868 0.064 0.000 0.927 291 T HN 0.889 nan 8.240 nan 0.000 0.448 292 V N 3.048 123.027 119.914 0.108 0.000 2.417 292 V HA 0.805 4.925 4.120 -0.001 0.000 0.291 292 V C 0.701 176.826 176.094 0.052 0.000 1.024 292 V CA -0.380 61.979 62.300 0.098 0.000 0.861 292 V CB 1.573 33.426 31.823 0.050 0.000 0.985 292 V HN 1.061 nan 8.190 nan 0.000 0.436 293 G N 4.388 113.218 108.800 0.051 0.000 3.175 293 G HA2 0.599 4.558 3.960 -0.001 0.000 0.255 293 G HA3 0.599 4.558 3.960 -0.001 0.000 0.255 293 G C -0.790 174.121 174.900 0.017 0.000 1.352 293 G CA -1.076 44.039 45.100 0.025 0.000 1.037 293 G HN 0.584 nan 8.290 nan 0.000 0.556 294 R N 0.061 120.565 120.500 0.008 0.000 2.404 294 R HA 0.502 4.841 4.340 -0.001 0.000 0.291 294 R C 0.138 176.448 176.300 0.016 0.000 1.025 294 R CA -0.355 55.748 56.100 0.005 0.000 0.991 294 R CB 1.536 31.832 30.300 -0.006 0.000 1.053 294 R HN 0.446 nan 8.270 nan 0.000 0.479 295 S N 0.563 116.275 115.700 0.019 0.000 2.592 295 S HA 0.037 4.507 4.470 -0.001 0.000 0.271 295 S C 0.811 175.419 174.600 0.015 0.000 1.326 295 S CA -0.473 57.741 58.200 0.023 0.000 1.024 295 S CB 1.330 64.548 63.200 0.029 0.000 0.921 295 S HN 0.593 nan 8.310 nan 0.000 0.527 296 S N 2.131 117.840 115.700 0.014 0.000 2.501 296 S HA 0.214 4.684 4.470 -0.001 0.000 0.220 296 S C 0.189 174.794 174.600 0.009 0.000 0.997 296 S CA -0.239 57.967 58.200 0.010 0.000 0.919 296 S CB -0.285 62.921 63.200 0.009 0.000 0.778 296 S HN 0.562 nan 8.310 nan 0.000 0.523 297 L N 2.469 123.699 121.223 0.011 0.000 2.455 297 L HA 0.205 4.545 4.340 -0.001 0.000 0.272 297 L C 1.188 178.063 176.870 0.008 0.000 1.174 297 L CA 0.665 55.511 54.840 0.009 0.000 0.869 297 L CB 0.209 42.274 42.059 0.011 0.000 1.130 297 L HN 0.029 nan 8.230 nan 0.000 0.474 298 K N 1.682 122.085 120.400 0.006 0.000 2.418 298 K HA 0.268 4.587 4.320 -0.001 0.000 0.195 298 K C 0.542 177.145 176.600 0.005 0.000 1.035 298 K CA 0.892 57.182 56.287 0.005 0.000 1.003 298 K CB 0.396 32.898 32.500 0.004 0.000 0.793 298 K HN 0.922 nan 8.250 nan 0.000 0.494 299 S N 0.000 115.703 115.700 0.006 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 299 S CA 0.000 nan 58.200 nan 0.000 1.107 299 S CB 0.000 nan 63.200 nan 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517