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 2erk_1_A DATA FIRST_RESID 6 DATA SEQUENCE AAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNLN KVRVAIKKIS DATA SEQUENCE PFEHQTYCQR TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL DATA SEQUENCE METDLYKLLK TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL DATA SEQUENCE NTTCDLKICD FGLARVADPD HDHTGFLXEX VATRWYRAPE IMLNSKGYTK DATA SEQUENCE SIDIWSVGCI LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN DATA SEQUENCE LKARNYLLSL PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA DATA SEQUENCE LAHPYLEQYY DPSDEPIAEA PFKFDMELDD LPKEKLKELI FEETARFQPG DATA SEQUENCE YRS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.602 177.584 0.030 0.000 1.274 6 A CA 0.000 52.057 52.037 0.033 0.000 0.836 6 A CB 0.000 19.021 19.000 0.034 0.000 0.831 7 A N -0.632 122.203 122.820 0.026 0.000 1.858 7 A HA 0.374 4.695 4.320 0.002 0.000 0.216 7 A C 1.789 179.388 177.584 0.024 0.000 1.190 7 A CA 2.788 54.838 52.037 0.023 0.000 0.617 7 A CB -1.225 17.787 19.000 0.020 0.000 0.827 7 A HN 2.127 nan 8.150 nan 0.000 0.443 8 G N -0.565 108.252 108.800 0.028 0.000 3.137 8 G HA2 0.439 4.400 3.960 0.002 0.000 0.163 8 G HA3 0.439 4.400 3.960 0.002 0.000 0.163 8 G C -2.151 172.770 174.900 0.035 0.000 1.602 8 G CA -0.117 45.000 45.100 0.030 0.000 1.067 8 G HN 0.403 nan 8.290 nan 0.000 0.568 9 P HA 0.204 nan 4.420 nan 0.000 0.274 9 P C -0.667 176.672 177.300 0.065 0.000 1.231 9 P CA -0.028 63.101 63.100 0.048 0.000 0.790 9 P CB 1.056 32.788 31.700 0.054 0.000 0.951 10 E N 1.912 122.160 120.200 0.080 0.000 2.373 10 E HA 0.227 4.578 4.350 0.002 0.000 0.267 10 E C 0.177 176.855 176.600 0.130 0.000 1.032 10 E CA -0.249 56.209 56.400 0.097 0.000 0.889 10 E CB 0.299 30.068 29.700 0.114 0.000 0.984 10 E HN 0.362 nan 8.360 nan 0.000 0.425 11 M N 1.562 121.223 119.600 0.102 0.000 2.598 11 M HA 0.515 4.995 4.480 0.002 0.000 0.317 11 M C -0.581 175.768 176.300 0.081 0.000 1.201 11 M CA -1.121 54.242 55.300 0.105 0.000 0.971 11 M CB 1.579 34.220 32.600 0.068 0.000 1.657 11 M HN 0.222 nan 8.290 nan 0.000 0.470 12 V N 1.595 121.555 119.914 0.077 0.000 2.653 12 V HA 0.395 4.516 4.120 0.002 0.000 0.298 12 V C -0.049 176.042 176.094 -0.005 0.000 1.097 12 V CA -0.884 61.424 62.300 0.013 0.000 0.908 12 V CB 1.794 33.590 31.823 -0.046 0.000 1.024 12 V HN 0.913 nan 8.190 nan 0.000 0.435 13 R N 2.937 123.407 120.500 -0.050 0.000 3.525 13 R HA -0.214 4.127 4.340 0.002 0.000 0.276 13 R C 1.245 177.524 176.300 -0.035 0.000 1.116 13 R CA 0.805 56.853 56.100 -0.086 0.000 0.745 13 R CB -1.652 28.534 30.300 -0.190 0.000 1.185 13 R HN 1.865 nan 8.270 nan 0.000 0.454 14 G N -1.084 107.714 108.800 -0.003 0.000 2.189 14 G HA2 -0.355 3.606 3.960 0.002 0.000 0.267 14 G HA3 -0.355 3.606 3.960 0.002 0.000 0.267 14 G C 0.113 175.037 174.900 0.040 0.000 0.975 14 G CA 0.839 45.948 45.100 0.015 0.000 0.644 14 G HN 0.389 nan 8.290 nan 0.000 0.537 15 Q N -0.249 119.589 119.800 0.062 0.000 2.226 15 Q HA 0.582 4.923 4.340 0.002 0.000 0.256 15 Q C 0.280 176.375 176.000 0.159 0.000 0.962 15 Q CA -0.724 55.143 55.803 0.107 0.000 0.887 15 Q CB 2.377 31.194 28.738 0.132 0.000 1.282 15 Q HN 0.180 nan 8.270 nan 0.000 0.449 16 V N 2.285 122.299 119.914 0.166 0.000 2.555 16 V HA 0.121 4.242 4.120 0.002 0.000 0.286 16 V C -0.346 175.931 176.094 0.305 0.000 1.044 16 V CA 0.207 62.620 62.300 0.188 0.000 1.026 16 V CB -0.053 31.855 31.823 0.141 0.000 0.981 16 V HN 0.605 nan 8.190 nan 0.000 0.480 17 F N 3.441 123.470 119.950 0.132 0.000 2.622 17 F HA 0.369 4.897 4.527 0.002 0.000 0.338 17 F C 0.352 176.115 175.800 -0.062 0.000 1.334 17 F CA -0.936 57.156 58.000 0.154 0.000 1.179 17 F CB 0.673 39.749 39.000 0.127 0.000 1.471 17 F HN 0.513 nan 8.300 nan 0.000 0.576 18 D N 2.879 123.169 120.400 -0.183 0.000 2.541 18 D HA 0.074 4.715 4.640 0.002 0.000 0.231 18 D C 0.441 176.419 176.300 -0.536 0.000 1.163 18 D CA 0.396 54.252 54.000 -0.239 0.000 1.077 18 D CB 0.344 41.102 40.800 -0.071 0.000 1.110 18 D HN 0.217 nan 8.370 nan 0.000 0.499 19 V N 1.571 121.276 119.914 -0.348 0.000 2.908 19 V HA 0.583 4.704 4.120 0.002 0.000 0.369 19 V C 1.274 177.371 176.094 0.004 0.000 1.259 19 V CA -0.201 61.948 62.300 -0.252 0.000 1.406 19 V CB -0.186 31.553 31.823 -0.141 0.000 1.475 19 V HN 0.429 nan 8.190 nan 0.000 0.587 20 G N 3.472 112.253 108.800 -0.033 0.000 2.546 20 G HA2 -0.252 3.709 3.960 0.002 0.000 0.346 20 G HA3 -0.252 3.709 3.960 0.002 0.000 0.346 20 G C -0.627 174.286 174.900 0.022 0.000 1.334 20 G CA 0.572 45.674 45.100 0.005 0.000 0.925 20 G HN 0.542 nan 8.290 nan 0.000 0.537 21 P HA 0.050 nan 4.420 nan 0.000 0.234 21 P C 1.564 178.837 177.300 -0.044 0.000 1.175 21 P CA 0.949 64.047 63.100 -0.004 0.000 0.801 21 P CB 0.136 31.831 31.700 -0.008 0.000 0.891 22 R N -0.450 119.972 120.500 -0.129 0.000 2.096 22 R HA -0.090 4.251 4.340 0.002 0.000 0.235 22 R C 0.061 176.086 176.300 -0.458 0.000 1.127 22 R CA 1.107 57.002 56.100 -0.342 0.000 0.968 22 R CB -0.287 29.684 30.300 -0.548 0.000 0.861 22 R HN 0.120 nan 8.270 nan 0.000 0.440 23 Y N 0.385 120.687 120.300 0.003 0.000 2.328 23 Y HA 0.293 4.843 4.550 0.001 0.000 0.337 23 Y C 0.250 176.189 175.900 0.065 0.000 0.966 23 Y CA -0.645 57.468 58.100 0.022 0.000 1.136 23 Y CB 1.939 40.411 38.460 0.019 0.000 1.170 23 Y HN 0.023 nan 8.280 nan 0.000 0.470 24 T N -1.452 113.245 114.554 0.239 0.000 2.742 24 T HA 0.402 4.753 4.350 0.002 0.000 0.282 24 T C -0.439 174.371 174.700 0.184 0.000 1.025 24 T CA -1.244 60.968 62.100 0.186 0.000 1.020 24 T CB 1.172 70.133 68.868 0.156 0.000 1.317 24 T HN 0.527 nan 8.240 nan 0.000 0.538 25 N N 0.223 118.993 118.700 0.117 0.000 2.714 25 N HA -0.116 4.625 4.740 0.002 0.000 0.253 25 N C -0.889 174.661 175.510 0.067 0.000 1.024 25 N CA 0.077 53.174 53.050 0.079 0.000 0.726 25 N CB -1.626 36.905 38.487 0.074 0.000 0.908 25 N HN 0.555 nan 8.380 nan 0.000 0.542 26 L N 0.088 121.337 121.223 0.043 0.000 2.483 26 L HA 0.261 4.602 4.340 0.002 0.000 0.276 26 L C 0.994 177.841 176.870 -0.038 0.000 1.213 26 L CA 0.612 55.440 54.840 -0.020 0.000 0.843 26 L CB 0.887 42.908 42.059 -0.062 0.000 1.107 26 L HN 0.338 nan 8.230 nan 0.000 0.487 27 S N 2.394 118.050 115.700 -0.073 0.000 2.720 27 S HA 0.286 4.757 4.470 0.002 0.000 0.278 27 S C -0.979 173.587 174.600 -0.057 0.000 1.172 27 S CA -0.694 57.483 58.200 -0.038 0.000 1.019 27 S CB 0.155 63.343 63.200 -0.019 0.000 1.049 27 S HN 0.366 nan 8.310 nan 0.000 0.483 28 Y N 6.527 126.742 120.300 -0.142 0.000 2.721 28 Y HA 0.295 4.846 4.550 0.002 0.000 0.329 28 Y C 0.787 176.631 175.900 -0.092 0.000 1.211 28 Y CA 0.607 58.623 58.100 -0.141 0.000 1.512 28 Y CB 0.325 38.724 38.460 -0.102 0.000 1.249 28 Y HN 0.691 nan 8.280 nan 0.000 0.549 29 I N 3.978 124.127 120.570 -0.702 0.000 3.491 29 I HA 0.723 4.894 4.170 0.002 0.000 0.332 29 I C 0.422 176.123 176.117 -0.693 0.000 1.565 29 I CA 0.094 61.059 61.300 -0.559 0.000 1.050 29 I CB -0.002 37.834 38.000 -0.272 0.000 1.348 29 I HN 0.847 nan 8.210 nan 0.000 0.506 30 G N 1.153 109.131 108.800 -1.370 0.000 2.434 30 G HA2 -0.054 3.907 3.960 0.002 0.000 0.671 30 G HA3 -0.054 3.907 3.960 0.002 0.000 0.671 30 G C -1.357 173.343 174.900 -0.334 0.000 1.280 30 G CA -0.835 43.855 45.100 -0.684 0.000 0.975 30 G HN 0.229 nan 8.290 nan 0.000 0.510 31 E N -0.125 120.016 120.200 -0.099 0.000 2.183 31 E HA 0.626 4.977 4.350 0.002 0.000 0.271 31 E C 0.714 177.253 176.600 -0.101 0.000 0.919 31 E CA 0.156 56.539 56.400 -0.028 0.000 0.781 31 E CB 1.660 31.371 29.700 0.020 0.000 1.140 31 E HN 0.981 nan 8.360 nan 0.000 0.402 32 G N 0.330 109.065 108.800 -0.107 0.000 2.613 32 G HA2 0.437 4.398 3.960 0.002 0.000 0.303 32 G HA3 0.437 4.398 3.960 0.002 0.000 0.303 32 G C 0.670 175.409 174.900 -0.268 0.000 1.312 32 G CA 0.063 45.055 45.100 -0.180 0.000 1.036 32 G HN 0.453 nan 8.290 nan 0.000 0.513 33 A N -1.277 121.265 122.820 -0.464 0.000 1.930 33 A HA 0.087 4.408 4.320 0.002 0.000 0.217 33 A C 1.343 178.473 177.584 -0.757 0.000 1.175 33 A CA 1.267 52.864 52.037 -0.735 0.000 0.627 33 A CB -0.374 17.923 19.000 -1.171 0.000 0.815 33 A HN 0.565 nan 8.150 nan 0.000 0.443 34 Y N -0.951 119.202 120.300 -0.245 0.000 2.696 34 Y HA 0.503 5.054 4.550 0.001 0.000 0.260 34 Y C 0.954 176.760 175.900 -0.157 0.000 1.165 34 Y CA -0.536 57.412 58.100 -0.253 0.000 1.189 34 Y CB 0.044 38.318 38.460 -0.310 0.000 1.180 34 Y HN 0.393 nan 8.280 nan 0.000 0.538 35 G N 0.157 108.943 108.800 -0.024 0.000 2.321 35 G HA2 0.322 4.283 3.960 0.002 0.000 0.298 35 G HA3 0.322 4.283 3.960 0.002 0.000 0.298 35 G C -0.834 174.095 174.900 0.049 0.000 1.385 35 G CA -0.951 44.160 45.100 0.018 0.000 0.856 35 G HN 0.126 nan 8.290 nan 0.000 0.584 36 M N -0.363 119.325 119.600 0.147 0.000 2.163 36 M HA 0.799 5.280 4.480 0.002 0.000 0.305 36 M C -0.493 175.919 176.300 0.187 0.000 1.166 36 M CA -0.504 54.922 55.300 0.211 0.000 1.132 36 M CB 1.206 34.029 32.600 0.371 0.000 1.413 36 M HN 0.349 nan 8.290 nan 0.000 0.478 37 V N 0.451 120.387 119.914 0.037 0.000 2.680 37 V HA 0.601 4.722 4.120 0.002 0.000 0.309 37 V C -0.642 175.354 176.094 -0.163 0.000 1.052 37 V CA -0.620 61.674 62.300 -0.010 0.000 0.908 37 V CB 1.729 33.495 31.823 -0.096 0.000 1.001 37 V HN 1.109 nan 8.190 nan 0.000 0.431 38 C N 2.088 121.298 119.300 -0.150 0.000 2.898 38 C HA 0.783 5.244 4.460 0.002 0.000 0.304 38 C C 0.313 175.217 174.990 -0.144 0.000 1.237 38 C CA -0.716 58.127 59.018 -0.293 0.000 1.529 38 C CB 2.246 29.537 27.740 -0.748 0.000 2.021 38 C HN 1.001 nan 8.230 nan 0.000 0.474 39 S N 1.314 116.942 115.700 -0.120 0.000 2.565 39 S HA 0.923 5.393 4.470 0.002 0.000 0.290 39 S C -0.573 174.018 174.600 -0.014 0.000 1.150 39 S CA -0.336 57.834 58.200 -0.049 0.000 1.058 39 S CB 1.656 64.837 63.200 -0.033 0.000 1.032 39 S HN 1.437 nan 8.310 nan 0.000 0.510 40 A N 1.158 124.003 122.820 0.042 0.000 2.594 40 A HA 0.656 4.977 4.320 0.002 0.000 0.291 40 A C -1.846 175.859 177.584 0.201 0.000 1.105 40 A CA -0.807 51.304 52.037 0.123 0.000 0.694 40 A CB 0.888 19.976 19.000 0.147 0.000 1.291 40 A HN 0.991 nan 8.150 nan 0.000 0.410 41 Y N 1.504 121.880 120.300 0.128 0.000 2.383 41 Y HA 0.418 4.969 4.550 0.002 0.000 0.344 41 Y C -0.076 175.921 175.900 0.161 0.000 0.986 41 Y CA -0.578 57.591 58.100 0.114 0.000 1.175 41 Y CB 0.780 39.277 38.460 0.062 0.000 1.152 41 Y HN 0.660 nan 8.280 nan 0.000 0.511 42 D N 5.307 125.462 120.400 -0.409 0.000 2.344 42 D HA 0.002 4.643 4.640 0.002 0.000 0.253 42 D C 0.488 176.353 176.300 -0.726 0.000 1.255 42 D CA 0.345 54.126 54.000 -0.364 0.000 0.894 42 D CB 0.451 41.191 40.800 -0.101 0.000 1.067 42 D HN 0.715 nan 8.370 nan 0.000 0.492 43 N N 3.238 121.657 118.700 -0.468 0.000 2.453 43 N HA -0.127 4.614 4.740 0.002 0.000 0.183 43 N C 1.355 176.762 175.510 -0.172 0.000 1.041 43 N CA 0.295 53.212 53.050 -0.221 0.000 0.900 43 N CB 0.417 38.878 38.487 -0.042 0.000 0.961 43 N HN 0.444 nan 8.380 nan 0.000 0.443 44 L N 1.170 122.258 121.223 -0.226 0.000 2.121 44 L HA 0.157 4.498 4.340 0.002 0.000 0.200 44 L C 1.378 178.183 176.870 -0.108 0.000 1.077 44 L CA 1.557 56.315 54.840 -0.136 0.000 0.766 44 L CB -0.674 41.305 42.059 -0.134 0.000 0.931 44 L HN -0.073 nan 8.230 nan 0.000 0.452 45 N N 0.724 119.345 118.700 -0.132 0.000 2.494 45 N HA -0.069 4.672 4.740 0.002 0.000 0.182 45 N C -0.105 175.344 175.510 -0.100 0.000 1.076 45 N CA 0.426 53.425 53.050 -0.086 0.000 0.908 45 N CB -0.049 38.405 38.487 -0.055 0.000 0.967 45 N HN 0.341 nan 8.380 nan 0.000 0.449 46 K N -0.343 119.933 120.400 -0.207 0.000 3.150 46 K HA -0.147 4.174 4.320 0.002 0.000 0.267 46 K C -0.748 175.830 176.600 -0.037 0.000 1.028 46 K CA 0.332 56.541 56.287 -0.130 0.000 0.753 46 K CB -1.875 30.672 32.500 0.078 0.000 1.288 46 K HN 0.174 nan 8.250 nan 0.000 0.473 47 V N -3.866 115.922 119.914 -0.209 0.000 3.216 47 V HA 0.547 4.668 4.120 0.002 0.000 0.302 47 V C -0.255 175.818 176.094 -0.036 0.000 1.286 47 V CA -1.479 60.821 62.300 -0.001 0.000 1.048 47 V CB 1.982 33.812 31.823 0.012 0.000 1.081 47 V HN 0.190 nan 8.190 nan 0.000 0.442 48 R N 0.823 121.385 120.500 0.104 0.000 2.410 48 R HA 0.793 5.134 4.340 0.002 0.000 0.288 48 R C -0.394 175.933 176.300 0.047 0.000 1.051 48 R CA -0.217 55.948 56.100 0.108 0.000 1.021 48 R CB 1.730 32.109 30.300 0.133 0.000 1.032 48 R HN 0.976 nan 8.270 nan 0.000 0.481 49 V N -1.474 118.462 119.914 0.035 0.000 3.158 49 V HA 0.889 5.010 4.120 0.002 0.000 0.311 49 V C -0.632 175.445 176.094 -0.028 0.000 1.181 49 V CA -1.289 61.009 62.300 -0.003 0.000 1.054 49 V CB 1.923 33.735 31.823 -0.017 0.000 1.085 49 V HN 0.809 nan 8.190 nan 0.000 0.446 50 A N 1.753 124.545 122.820 -0.047 0.000 2.304 50 A HA 0.898 5.219 4.320 0.002 0.000 0.323 50 A C -0.598 176.954 177.584 -0.053 0.000 1.195 50 A CA -0.641 51.367 52.037 -0.047 0.000 0.826 50 A CB 0.442 19.415 19.000 -0.046 0.000 1.184 50 A HN 0.858 nan 8.150 nan 0.000 0.496 51 I N 2.937 123.509 120.570 0.004 0.000 2.447 51 I HA 0.300 4.471 4.170 0.002 0.000 0.287 51 I C -0.261 175.993 176.117 0.227 0.000 1.023 51 I CA -0.623 60.727 61.300 0.083 0.000 1.083 51 I CB 2.020 40.127 38.000 0.179 0.000 1.245 51 I HN 0.762 nan 8.210 nan 0.000 0.434 52 K N 5.798 126.266 120.400 0.114 0.000 2.235 52 K HA 0.499 4.820 4.320 0.002 0.000 0.266 52 K C -0.764 175.845 176.600 0.014 0.000 0.980 52 K CA -0.955 55.392 56.287 0.100 0.000 0.849 52 K CB 2.433 34.932 32.500 -0.002 0.000 1.098 52 K HN 0.404 nan 8.250 nan 0.000 0.445 53 K N 4.642 125.048 120.400 0.010 0.000 2.258 53 K HA 0.253 4.574 4.320 0.002 0.000 0.284 53 K C -1.011 175.444 176.600 -0.241 0.000 1.051 53 K CA -0.475 55.604 56.287 -0.345 0.000 0.923 53 K CB 0.539 32.879 32.500 -0.268 0.000 1.046 53 K HN 0.683 nan 8.250 nan 0.000 0.474 54 I N 2.883 123.255 120.570 -0.329 0.000 2.436 54 I HA 0.155 4.326 4.170 0.002 0.000 0.289 54 I C -0.656 175.290 176.117 -0.286 0.000 1.010 54 I CA -0.665 60.516 61.300 -0.198 0.000 1.098 54 I CB 2.203 40.114 38.000 -0.147 0.000 1.266 54 I HN 0.485 nan 8.210 nan 0.000 0.434 55 S N 7.144 122.710 115.700 -0.223 0.000 2.252 55 S HA 0.312 4.783 4.470 0.002 0.000 0.187 55 S C -1.913 172.499 174.600 -0.314 0.000 1.587 55 S CA -0.740 57.300 58.200 -0.267 0.000 1.215 55 S CB 0.701 63.839 63.200 -0.103 0.000 1.085 55 S HN 0.580 nan 8.310 nan 0.000 0.466 56 P HA 0.263 nan 4.420 nan 0.000 0.275 56 P C 0.538 177.603 177.300 -0.392 0.000 1.310 56 P CA -0.130 62.663 63.100 -0.511 0.000 0.904 56 P CB -0.027 31.265 31.700 -0.680 0.000 1.381 57 F N 1.361 121.267 119.950 -0.073 0.000 2.408 57 F HA -0.039 4.489 4.527 0.001 0.000 0.300 57 F C 2.061 177.764 175.800 -0.162 0.000 1.090 57 F CA 0.780 58.721 58.000 -0.099 0.000 1.427 57 F CB -0.980 37.973 39.000 -0.079 0.000 1.070 57 F HN -0.059 nan 8.300 nan 0.000 0.549 58 E N -0.707 119.413 120.200 -0.132 0.000 2.435 58 E HA 0.004 4.355 4.350 0.002 0.000 0.195 58 E C -0.127 176.074 176.600 -0.664 0.000 1.029 58 E CA 0.520 56.696 56.400 -0.374 0.000 0.865 58 E CB -0.315 29.100 29.700 -0.475 0.000 0.833 58 E HN 0.463 nan 8.360 nan 0.000 0.510 59 H N -0.588 118.334 119.070 -0.246 0.000 2.637 59 H HA 0.189 4.746 4.556 0.001 0.000 0.363 59 H C 0.898 176.044 175.328 -0.303 0.000 1.131 59 H CA -0.588 55.205 56.048 -0.424 0.000 1.183 59 H CB 1.933 31.070 29.762 -1.041 0.000 1.637 59 H HN -0.246 nan 8.280 nan 0.000 0.531 60 Q N 1.250 120.987 119.800 -0.105 0.000 2.046 60 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 60 Q C 1.728 177.692 176.000 -0.060 0.000 0.975 60 Q CA 2.379 58.140 55.803 -0.070 0.000 0.836 60 Q CB -0.136 28.569 28.738 -0.054 0.000 0.896 60 Q HN 0.915 nan 8.270 nan 0.000 0.428 61 T N -1.475 113.033 114.554 -0.077 0.000 2.915 61 T HA -0.107 4.244 4.350 0.002 0.000 0.269 61 T C 1.727 176.497 174.700 0.116 0.000 1.071 61 T CA 0.982 63.090 62.100 0.013 0.000 1.132 61 T CB -0.457 68.434 68.868 0.038 0.000 0.878 61 T HN 0.154 nan 8.240 nan 0.000 0.479 62 Y N 0.982 121.172 120.300 -0.183 0.000 2.242 62 Y HA 0.092 4.643 4.550 0.001 0.000 0.291 62 Y C 3.106 178.753 175.900 -0.422 0.000 1.137 62 Y CA -1.047 56.736 58.100 -0.529 0.000 1.181 62 Y CB -1.400 36.589 38.460 -0.786 0.000 0.989 62 Y HN 0.352 nan 8.280 nan 0.000 0.527 63 C N -0.545 118.705 119.300 -0.083 0.000 2.466 63 C HA -0.161 4.300 4.460 0.002 0.000 0.278 63 C C 2.825 177.799 174.990 -0.025 0.000 1.288 63 C CA 0.948 59.931 59.018 -0.058 0.000 1.722 63 C CB -1.040 26.710 27.740 0.017 0.000 2.017 63 C HN 0.546 nan 8.230 nan 0.000 0.488 64 Q N 0.532 120.323 119.800 -0.016 0.000 2.084 64 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 64 Q C 2.422 178.414 176.000 -0.014 0.000 0.978 64 Q CA 1.464 57.257 55.803 -0.017 0.000 0.844 64 Q CB -0.059 28.669 28.738 -0.016 0.000 0.898 64 Q HN 0.608 nan 8.270 nan 0.000 0.426 65 R N -0.872 119.638 120.500 0.017 0.000 2.115 65 R HA -0.043 4.298 4.340 0.002 0.000 0.226 65 R C 2.235 178.555 176.300 0.034 0.000 1.100 65 R CA 1.554 57.680 56.100 0.043 0.000 0.980 65 R CB -0.120 30.260 30.300 0.134 0.000 0.875 65 R HN 0.248 nan 8.270 nan 0.000 0.445 66 T N 1.699 116.258 114.554 0.008 0.000 2.812 66 T HA -0.050 4.301 4.350 0.002 0.000 0.264 66 T C 1.802 176.488 174.700 -0.022 0.000 1.042 66 T CA 0.653 62.747 62.100 -0.010 0.000 1.140 66 T CB -0.054 68.761 68.868 -0.089 0.000 0.870 66 T HN 0.128 nan 8.240 nan 0.000 0.445 67 L N 0.593 121.803 121.223 -0.022 0.000 2.017 67 L HA -0.121 4.220 4.340 0.002 0.000 0.208 67 L C 2.850 179.680 176.870 -0.067 0.000 1.073 67 L CA 1.582 56.407 54.840 -0.026 0.000 0.745 67 L CB -0.280 41.766 42.059 -0.021 0.000 0.894 67 L HN 0.231 nan 8.230 nan 0.000 0.432 68 R N -0.280 120.172 120.500 -0.080 0.000 2.082 68 R HA -0.262 4.079 4.340 0.002 0.000 0.234 68 R C 2.177 178.390 176.300 -0.145 0.000 1.136 68 R CA 2.026 58.048 56.100 -0.131 0.000 0.935 68 R CB -0.407 29.828 30.300 -0.109 0.000 0.842 68 R HN 0.404 nan 8.270 nan 0.000 0.430 69 E N 0.715 120.865 120.200 -0.085 0.000 2.085 69 E HA -0.215 4.136 4.350 0.002 0.000 0.194 69 E C 1.942 178.467 176.600 -0.125 0.000 0.994 69 E CA 1.263 57.616 56.400 -0.079 0.000 0.801 69 E CB -0.043 29.649 29.700 -0.014 0.000 0.743 69 E HN 0.307 nan 8.360 nan 0.000 0.453 70 I N 0.774 121.291 120.570 -0.088 0.000 2.142 70 I HA -0.295 3.876 4.170 0.002 0.000 0.240 70 I C 2.462 178.532 176.117 -0.078 0.000 1.078 70 I CA 1.362 62.622 61.300 -0.067 0.000 1.343 70 I CB -0.198 37.786 38.000 -0.026 0.000 1.046 70 I HN 0.054 nan 8.210 nan 0.000 0.405 71 K N 0.628 120.968 120.400 -0.099 0.000 2.057 71 K HA -0.129 4.192 4.320 0.002 0.000 0.207 71 K C 2.082 178.599 176.600 -0.138 0.000 1.049 71 K CA 1.373 57.608 56.287 -0.088 0.000 0.931 71 K CB -0.182 32.253 32.500 -0.110 0.000 0.714 71 K HN 0.300 nan 8.250 nan 0.000 0.440 72 I N 0.776 121.141 120.570 -0.342 0.000 2.090 72 I HA -0.285 3.886 4.170 0.002 0.000 0.236 72 I C 2.072 177.797 176.117 -0.654 0.000 1.064 72 I CA 0.949 61.884 61.300 -0.609 0.000 1.324 72 I CB -0.225 37.335 38.000 -0.733 0.000 1.044 72 I HN 0.058 nan 8.210 nan 0.000 0.399 73 L N -0.009 120.912 121.223 -0.502 0.000 2.187 73 L HA -0.203 4.138 4.340 0.002 0.000 0.213 73 L C 2.182 179.005 176.870 -0.078 0.000 1.100 73 L CA 1.564 56.215 54.840 -0.316 0.000 0.765 73 L CB -0.902 41.014 42.059 -0.239 0.000 0.904 73 L HN 0.207 nan 8.230 nan 0.000 0.437 74 L N -1.080 120.121 121.223 -0.037 0.000 2.217 74 L HA -0.103 4.238 4.340 0.002 0.000 0.211 74 L C 2.628 179.557 176.870 0.098 0.000 1.107 74 L CA 1.398 56.279 54.840 0.069 0.000 0.783 74 L CB -0.749 41.362 42.059 0.086 0.000 0.919 74 L HN 0.272 nan 8.230 nan 0.000 0.442 75 R N -1.753 118.816 120.500 0.115 0.000 2.112 75 R HA -0.009 4.332 4.340 0.002 0.000 0.216 75 R C 0.290 176.796 176.300 0.343 0.000 1.080 75 R CA -0.041 56.166 56.100 0.180 0.000 0.996 75 R CB 0.089 30.483 30.300 0.158 0.000 0.902 75 R HN -0.027 nan 8.270 nan 0.000 0.449 76 F N 3.227 123.269 119.950 0.154 0.000 2.578 76 F HA 0.092 4.619 4.527 0.001 0.000 0.376 76 F C 0.518 176.380 175.800 0.104 0.000 1.085 76 F CA -0.149 57.983 58.000 0.220 0.000 1.260 76 F CB 0.571 39.667 39.000 0.159 0.000 1.095 76 F HN 0.129 nan 8.300 nan 0.000 0.573 77 R N 3.312 123.944 120.500 0.218 0.000 2.545 77 R HA 0.474 4.815 4.340 0.002 0.000 0.289 77 R C -1.933 174.259 176.300 -0.180 0.000 1.327 77 R CA -0.651 55.473 56.100 0.040 0.000 1.040 77 R CB 1.248 31.587 30.300 0.065 0.000 1.176 77 R HN 0.825 nan 8.270 nan 0.000 0.518 78 H N 0.812 119.683 119.070 -0.332 0.000 3.085 78 H HA 0.187 4.744 4.556 0.001 0.000 0.356 78 H C -0.127 175.059 175.328 -0.237 0.000 1.178 78 H CA -0.428 55.345 56.048 -0.458 0.000 1.214 78 H CB 2.267 31.496 29.762 -0.889 0.000 1.881 78 H HN 0.543 nan 8.280 nan 0.000 0.538 79 E N 1.700 121.655 120.200 -0.408 0.000 2.110 79 E HA -0.127 4.224 4.350 0.002 0.000 0.193 79 E C 0.281 176.867 176.600 -0.023 0.000 0.988 79 E CA 1.492 57.782 56.400 -0.184 0.000 0.804 79 E CB 0.031 29.601 29.700 -0.218 0.000 0.745 79 E HN 0.541 nan 8.360 nan 0.000 0.458 80 N N -0.093 118.712 118.700 0.175 0.000 2.327 80 N HA 0.226 4.967 4.740 0.002 0.000 0.231 80 N C -0.817 174.748 175.510 0.093 0.000 1.130 80 N CA 0.127 53.246 53.050 0.114 0.000 0.845 80 N CB 0.544 39.073 38.487 0.070 0.000 1.073 80 N HN 0.044 nan 8.380 nan 0.000 0.496 81 I N 0.470 121.104 120.570 0.108 0.000 2.571 81 I HA 0.248 4.419 4.170 0.002 0.000 0.289 81 I C -0.660 175.517 176.117 0.100 0.000 1.115 81 I CA -1.190 60.185 61.300 0.125 0.000 1.045 81 I CB 1.971 40.037 38.000 0.109 0.000 1.238 81 I HN -0.080 nan 8.210 nan 0.000 0.424 82 I N 4.769 125.414 120.570 0.124 0.000 2.815 82 I HA 0.266 4.437 4.170 0.002 0.000 0.291 82 I C 0.762 176.906 176.117 0.045 0.000 1.209 82 I CA 0.937 62.282 61.300 0.075 0.000 1.431 82 I CB 0.649 38.702 38.000 0.088 0.000 1.351 82 I HN 0.646 nan 8.210 nan 0.000 0.585 83 G N 6.791 115.606 108.800 0.024 0.000 2.667 83 G HA2 0.630 4.591 3.960 0.002 0.000 0.310 83 G HA3 0.630 4.591 3.960 0.002 0.000 0.310 83 G C -0.953 173.941 174.900 -0.009 0.000 1.259 83 G CA -0.770 44.341 45.100 0.018 0.000 1.019 83 G HN 0.582 nan 8.290 nan 0.000 0.496 84 I N 1.092 121.655 120.570 -0.012 0.000 2.339 84 I HA 0.196 4.366 4.170 0.002 0.000 0.290 84 I C 0.169 176.250 176.117 -0.059 0.000 0.994 84 I CA -0.778 60.477 61.300 -0.076 0.000 1.191 84 I CB 2.065 39.998 38.000 -0.111 0.000 1.343 84 I HN 0.371 nan 8.210 nan 0.000 0.458 85 N N 3.169 121.809 118.700 -0.099 0.000 2.402 85 N HA 0.048 4.789 4.740 0.002 0.000 0.174 85 N C -0.170 175.286 175.510 -0.090 0.000 1.027 85 N CA 0.644 53.675 53.050 -0.033 0.000 0.891 85 N CB 0.185 38.666 38.487 -0.009 0.000 1.016 85 N HN 0.602 nan 8.380 nan 0.000 0.439 86 D N -1.131 119.055 120.400 -0.356 0.000 2.694 86 D HA 0.408 5.048 4.640 0.002 0.000 0.260 86 D C -1.665 174.226 176.300 -0.682 0.000 1.250 86 D CA -0.473 53.224 54.000 -0.506 0.000 0.763 86 D CB 1.440 42.223 40.800 -0.030 0.000 1.311 86 D HN -0.178 nan 8.370 nan 0.000 0.420 87 I N 2.069 122.261 120.570 -0.632 0.000 2.548 87 I HA 0.405 4.575 4.170 0.002 0.000 0.287 87 I C -0.627 175.454 176.117 -0.061 0.000 1.103 87 I CA -0.677 60.421 61.300 -0.337 0.000 1.049 87 I CB 1.888 39.669 38.000 -0.364 0.000 1.232 87 I HN 0.282 nan 8.210 nan 0.000 0.429 88 I N 6.855 127.436 120.570 0.019 0.000 2.354 88 I HA 0.530 4.701 4.170 0.002 0.000 0.292 88 I C -0.283 175.944 176.117 0.184 0.000 0.989 88 I CA -0.368 60.983 61.300 0.084 0.000 1.188 88 I CB 1.304 39.306 38.000 0.002 0.000 1.342 88 I HN 0.628 nan 8.210 nan 0.000 0.457 89 R N 5.071 125.657 120.500 0.143 0.000 2.712 89 R HA 0.772 5.113 4.340 0.002 0.000 0.272 89 R C -1.194 175.194 176.300 0.146 0.000 1.032 89 R CA -0.856 55.350 56.100 0.177 0.000 0.874 89 R CB 0.353 30.753 30.300 0.168 0.000 1.256 89 R HN 0.530 nan 8.270 nan 0.000 0.468 90 A N 1.319 124.240 122.820 0.168 0.000 2.547 90 A HA 0.268 4.589 4.320 0.002 0.000 0.233 90 A C -1.525 176.172 177.584 0.188 0.000 1.067 90 A CA -0.589 51.539 52.037 0.153 0.000 0.763 90 A CB -0.456 18.626 19.000 0.137 0.000 1.007 90 A HN 0.724 nan 8.150 nan 0.000 0.506 91 P HA -0.016 nan 4.420 nan 0.000 0.218 91 P C 0.559 178.033 177.300 0.290 0.000 1.149 91 P CA 1.821 65.022 63.100 0.168 0.000 0.817 91 P CB 0.016 31.782 31.700 0.110 0.000 0.785 92 T N -4.425 110.270 114.554 0.236 0.000 2.908 92 T HA 0.379 4.730 4.350 0.002 0.000 0.290 92 T C 0.889 175.545 174.700 -0.075 0.000 1.034 92 T CA -0.875 61.309 62.100 0.141 0.000 1.010 92 T CB 1.208 70.088 68.868 0.020 0.000 1.068 92 T HN -0.160 nan 8.240 nan 0.000 0.481 93 I N 0.692 120.874 120.570 -0.647 0.000 2.264 93 I HA -0.178 3.993 4.170 0.002 0.000 0.248 93 I C 2.051 177.935 176.117 -0.388 0.000 1.111 93 I CA 1.693 62.502 61.300 -0.818 0.000 1.382 93 I CB 0.024 37.322 38.000 -1.170 0.000 1.060 93 I HN 0.778 nan 8.210 nan 0.000 0.418 94 E N 0.472 120.514 120.200 -0.264 0.000 2.106 94 E HA -0.258 4.092 4.350 0.002 0.000 0.192 94 E C 2.118 178.653 176.600 -0.110 0.000 0.984 94 E CA 1.241 57.538 56.400 -0.171 0.000 0.806 94 E CB -0.177 29.450 29.700 -0.121 0.000 0.750 94 E HN 0.599 nan 8.360 nan 0.000 0.458 95 Q N -0.284 119.476 119.800 -0.068 0.000 2.297 95 Q HA 0.036 4.377 4.340 0.002 0.000 0.204 95 Q C 0.635 176.642 176.000 0.013 0.000 0.962 95 Q CA 0.224 56.021 55.803 -0.010 0.000 0.879 95 Q CB -0.018 28.735 28.738 0.025 0.000 0.947 95 Q HN 0.292 nan 8.270 nan 0.000 0.462 96 M N 1.518 121.109 119.600 -0.015 0.000 2.350 96 M HA 0.008 4.489 4.480 0.002 0.000 0.338 96 M C -0.173 176.130 176.300 0.004 0.000 1.559 96 M CA 0.314 55.628 55.300 0.023 0.000 1.217 96 M CB 0.364 32.982 32.600 0.029 0.000 1.808 96 M HN -0.158 nan 8.290 nan 0.000 0.458 97 K N 2.613 123.104 120.400 0.152 0.000 2.436 97 K HA 0.281 4.602 4.320 0.002 0.000 0.198 97 K C -0.531 176.258 176.600 0.316 0.000 1.174 97 K CA 0.394 56.833 56.287 0.253 0.000 0.951 97 K CB 0.714 33.290 32.500 0.127 0.000 1.040 97 K HN 0.612 nan 8.250 nan 0.000 0.536 98 D N 0.290 120.805 120.400 0.191 0.000 2.490 98 D HA 0.400 5.041 4.640 0.002 0.000 0.232 98 D C -0.753 175.528 176.300 -0.031 0.000 1.053 98 D CA -0.631 53.343 54.000 -0.043 0.000 0.914 98 D CB 2.870 43.514 40.800 -0.261 0.000 1.431 98 D HN -0.365 nan 8.370 nan 0.000 0.483 99 V N 1.352 121.117 119.914 -0.250 0.000 2.686 99 V HA 0.282 4.403 4.120 0.002 0.000 0.306 99 V C -1.457 174.421 176.094 -0.360 0.000 1.065 99 V CA -0.739 61.481 62.300 -0.134 0.000 0.894 99 V CB 1.592 33.403 31.823 -0.020 0.000 1.004 99 V HN 0.420 nan 8.190 nan 0.000 0.424 100 Y N 4.665 124.887 120.300 -0.130 0.000 2.334 100 Y HA 0.604 5.155 4.550 0.001 0.000 0.336 100 Y C 0.223 176.011 175.900 -0.186 0.000 0.960 100 Y CA -0.624 57.358 58.100 -0.197 0.000 1.164 100 Y CB 1.401 39.693 38.460 -0.280 0.000 1.155 100 Y HN 0.432 nan 8.280 nan 0.000 0.478 101 I N 4.732 125.268 120.570 -0.057 0.000 2.312 101 I HA 0.289 4.460 4.170 0.002 0.000 0.290 101 I C -0.662 175.380 176.117 -0.125 0.000 1.008 101 I CA -0.860 60.368 61.300 -0.121 0.000 1.226 101 I CB 0.942 38.875 38.000 -0.112 0.000 1.371 101 I HN 0.258 nan 8.210 nan 0.000 0.468 102 V N 7.150 126.948 119.914 -0.193 0.000 2.407 102 V HA 0.356 4.477 4.120 0.002 0.000 0.278 102 V C 0.031 176.039 176.094 -0.144 0.000 1.037 102 V CA -0.401 61.776 62.300 -0.206 0.000 0.900 102 V CB 1.108 32.750 31.823 -0.303 0.000 0.983 102 V HN 0.747 nan 8.190 nan 0.000 0.459 103 Q N 1.728 121.468 119.800 -0.100 0.000 2.544 103 Q HA 0.432 4.773 4.340 0.002 0.000 0.291 103 Q C -1.409 174.567 176.000 -0.040 0.000 1.068 103 Q CA -1.181 54.586 55.803 -0.061 0.000 0.785 103 Q CB 1.928 30.638 28.738 -0.047 0.000 1.481 103 Q HN 0.601 nan 8.270 nan 0.000 0.430 104 D N 1.316 121.703 120.400 -0.021 0.000 2.443 104 D HA 0.087 4.727 4.640 0.002 0.000 0.239 104 D C -0.735 175.555 176.300 -0.016 0.000 1.136 104 D CA 0.082 54.075 54.000 -0.011 0.000 0.879 104 D CB 0.582 41.380 40.800 -0.004 0.000 1.195 104 D HN 0.169 nan 8.370 nan 0.000 0.443 105 L N 3.806 125.023 121.223 -0.010 0.000 2.261 105 L HA 0.203 4.544 4.340 0.002 0.000 0.289 105 L C -0.696 176.168 176.870 -0.010 0.000 1.059 105 L CA -0.159 54.673 54.840 -0.013 0.000 0.816 105 L CB 0.332 42.390 42.059 -0.002 0.000 1.191 105 L HN 0.185 nan 8.230 nan 0.000 0.431 106 M N 3.295 122.883 119.600 -0.020 0.000 2.209 106 M HA 0.195 4.676 4.480 0.002 0.000 0.355 106 M C 1.142 177.429 176.300 -0.022 0.000 1.171 106 M CA -0.350 54.937 55.300 -0.022 0.000 1.069 106 M CB 1.256 33.835 32.600 -0.034 0.000 1.622 106 M HN 0.663 nan 8.290 nan 0.000 0.459 107 E N 2.901 123.093 120.200 -0.013 0.000 2.108 107 E HA -0.157 4.194 4.350 0.002 0.000 0.203 107 E C 0.483 177.072 176.600 -0.019 0.000 1.022 107 E CA 2.024 58.419 56.400 -0.009 0.000 0.823 107 E CB 0.345 30.046 29.700 0.002 0.000 0.744 107 E HN 0.764 nan 8.360 nan 0.000 0.456 108 T N -2.144 112.392 114.554 -0.030 0.000 2.637 108 T HA 0.450 4.801 4.350 0.002 0.000 0.303 108 T C -2.077 172.589 174.700 -0.057 0.000 1.288 108 T CA -0.289 61.789 62.100 -0.036 0.000 1.040 108 T CB 0.753 69.603 68.868 -0.030 0.000 1.644 108 T HN 0.306 nan 8.240 nan 0.000 0.480 109 D N -0.178 120.189 120.400 -0.056 0.000 2.596 109 D HA 0.412 5.053 4.640 0.002 0.000 0.262 109 D C 0.604 176.855 176.300 -0.082 0.000 1.210 109 D CA -0.792 53.160 54.000 -0.081 0.000 0.873 109 D CB 0.460 41.230 40.800 -0.050 0.000 1.408 109 D HN 0.362 nan 8.370 nan 0.000 0.441 110 L N 0.282 121.432 121.223 -0.121 0.000 2.131 110 L HA -0.037 4.304 4.340 0.002 0.000 0.210 110 L C 1.829 178.694 176.870 -0.009 0.000 1.092 110 L CA 1.577 56.355 54.840 -0.103 0.000 0.759 110 L CB -0.982 40.989 42.059 -0.147 0.000 0.903 110 L HN 0.658 nan 8.230 nan 0.000 0.435 111 Y N 0.280 120.529 120.300 -0.085 0.000 2.145 111 Y HA -0.261 4.290 4.550 0.001 0.000 0.286 111 Y C 2.354 178.239 175.900 -0.026 0.000 1.145 111 Y CA 1.998 60.072 58.100 -0.044 0.000 1.148 111 Y CB -0.173 38.251 38.460 -0.060 0.000 0.981 111 Y HN 0.130 nan 8.280 nan 0.000 0.507 112 K N 0.053 120.389 120.400 -0.108 0.000 2.097 112 K HA -0.135 4.186 4.320 0.002 0.000 0.205 112 K C 2.207 178.716 176.600 -0.152 0.000 1.050 112 K CA 1.329 57.506 56.287 -0.183 0.000 0.938 112 K CB -0.300 32.182 32.500 -0.031 0.000 0.718 112 K HN 0.378 nan 8.250 nan 0.000 0.442 113 L N 1.096 122.263 121.223 -0.093 0.000 1.994 113 L HA -0.165 4.176 4.340 0.002 0.000 0.208 113 L C 2.181 179.012 176.870 -0.065 0.000 1.071 113 L CA 1.266 56.070 54.840 -0.059 0.000 0.745 113 L CB -0.249 41.796 42.059 -0.023 0.000 0.892 113 L HN 0.231 nan 8.230 nan 0.000 0.431 114 L N -0.317 120.862 121.223 -0.073 0.000 2.447 114 L HA -0.238 4.103 4.340 0.002 0.000 0.225 114 L C 2.320 179.134 176.870 -0.092 0.000 1.148 114 L CA 0.766 55.567 54.840 -0.065 0.000 0.808 114 L CB -0.365 41.668 42.059 -0.043 0.000 0.928 114 L HN 0.222 nan 8.230 nan 0.000 0.448 115 K N -0.212 120.095 120.400 -0.154 0.000 2.228 115 K HA -0.086 4.235 4.320 0.002 0.000 0.202 115 K C 1.711 178.263 176.600 -0.080 0.000 1.051 115 K CA 1.565 57.756 56.287 -0.160 0.000 0.960 115 K CB 0.185 32.530 32.500 -0.258 0.000 0.743 115 K HN 0.354 nan 8.250 nan 0.000 0.458 116 T N -3.571 110.947 114.554 -0.059 0.000 3.058 116 T HA 0.183 4.534 4.350 0.002 0.000 0.278 116 T C -0.051 174.647 174.700 -0.005 0.000 0.974 116 T CA -0.585 61.499 62.100 -0.027 0.000 0.893 116 T CB 0.351 69.201 68.868 -0.029 0.000 1.138 116 T HN -0.071 nan 8.240 nan 0.000 0.529 117 Q N 1.336 121.133 119.800 -0.005 0.000 2.356 117 Q HA 0.361 4.702 4.340 0.002 0.000 0.270 117 Q C -1.591 174.431 176.000 0.038 0.000 1.058 117 Q CA -0.695 55.117 55.803 0.015 0.000 0.802 117 Q CB 1.191 29.922 28.738 -0.013 0.000 1.303 117 Q HN 0.453 nan 8.270 nan 0.000 0.444 118 H N 5.278 124.335 119.070 -0.021 0.000 2.640 118 H HA 0.334 4.891 4.556 0.002 0.000 0.297 118 H C -0.780 174.537 175.328 -0.019 0.000 1.073 118 H CA -0.316 55.726 56.048 -0.010 0.000 1.305 118 H CB 0.456 30.217 29.762 -0.003 0.000 1.404 118 H HN 0.640 nan 8.280 nan 0.000 0.459 119 L N 4.308 125.453 121.223 -0.129 0.000 2.380 119 L HA 0.066 4.407 4.340 0.002 0.000 0.273 119 L C 1.068 177.944 176.870 0.010 0.000 1.138 119 L CA -0.407 54.394 54.840 -0.065 0.000 0.832 119 L CB 0.914 42.938 42.059 -0.058 0.000 1.124 119 L HN 0.609 nan 8.230 nan 0.000 0.454 120 S N 1.371 117.113 115.700 0.069 0.000 2.592 120 S HA 0.022 4.493 4.470 0.002 0.000 0.271 120 S C 0.909 175.563 174.600 0.090 0.000 1.326 120 S CA -0.641 57.629 58.200 0.116 0.000 1.024 120 S CB 1.025 64.331 63.200 0.177 0.000 0.921 120 S HN 0.769 nan 8.310 nan 0.000 0.527 121 N N 1.140 119.889 118.700 0.081 0.000 2.205 121 N HA -0.190 4.551 4.740 0.002 0.000 0.186 121 N C 0.583 176.134 175.510 0.069 0.000 1.015 121 N CA 1.431 54.537 53.050 0.092 0.000 0.862 121 N CB -0.242 38.311 38.487 0.110 0.000 0.986 121 N HN 0.671 nan 8.380 nan 0.000 0.429 122 D N -0.264 120.147 120.400 0.019 0.000 2.144 122 D HA -0.114 4.527 4.640 0.002 0.000 0.200 122 D C 1.523 177.745 176.300 -0.129 0.000 0.978 122 D CA 1.057 55.025 54.000 -0.054 0.000 0.833 122 D CB -0.289 40.445 40.800 -0.110 0.000 0.961 122 D HN 0.487 nan 8.370 nan 0.000 0.470 123 H N 0.129 119.095 119.070 -0.175 0.000 2.333 123 H HA 0.083 4.640 4.556 0.002 0.000 0.302 123 H C 2.283 177.259 175.328 -0.587 0.000 1.075 123 H CA 0.759 56.518 56.048 -0.482 0.000 1.348 123 H CB 0.051 29.509 29.762 -0.506 0.000 1.393 123 H HN 0.065 nan 8.280 nan 0.000 0.509 124 I N -0.519 119.981 120.570 -0.116 0.000 2.208 124 I HA -0.372 3.799 4.170 0.002 0.000 0.245 124 I C 2.648 178.827 176.117 0.104 0.000 1.097 124 I CA 1.041 62.350 61.300 0.016 0.000 1.363 124 I CB -0.319 37.728 38.000 0.078 0.000 1.051 124 I HN 0.444 nan 8.210 nan 0.000 0.413 125 C N 0.185 119.543 119.300 0.096 0.000 2.432 125 C HA -0.251 4.210 4.460 0.002 0.000 0.277 125 C C 2.904 177.939 174.990 0.075 0.000 1.249 125 C CA 0.816 59.827 59.018 -0.012 0.000 1.725 125 C CB -0.959 26.658 27.740 -0.205 0.000 2.028 125 C HN 0.572 nan 8.230 nan 0.000 0.477 126 Y N 0.438 120.636 120.300 -0.170 0.000 2.242 126 Y HA 0.007 4.557 4.550 0.001 0.000 0.291 126 Y C 2.009 177.896 175.900 -0.021 0.000 1.137 126 Y CA 1.496 59.381 58.100 -0.359 0.000 1.181 126 Y CB -0.857 37.361 38.460 -0.404 0.000 0.989 126 Y HN 0.336 nan 8.280 nan 0.000 0.527 127 F N -0.859 119.034 119.950 -0.094 0.000 2.186 127 F HA -0.131 4.397 4.527 0.001 0.000 0.299 127 F C 2.261 177.985 175.800 -0.127 0.000 1.090 127 F CA 0.734 58.636 58.000 -0.164 0.000 1.307 127 F CB -1.456 37.509 39.000 -0.059 0.000 1.019 127 F HN 0.141 nan 8.300 nan 0.000 0.489 128 L N -0.709 120.609 121.223 0.158 0.000 2.056 128 L HA -0.232 4.108 4.340 0.002 0.000 0.207 128 L C 2.363 179.271 176.870 0.062 0.000 1.078 128 L CA 1.648 56.547 54.840 0.097 0.000 0.749 128 L CB -1.242 40.911 42.059 0.157 0.000 0.901 128 L HN 0.189 nan 8.230 nan 0.000 0.433 129 Y N 0.229 120.509 120.300 -0.033 0.000 2.165 129 Y HA -0.282 4.269 4.550 0.001 0.000 0.286 129 Y C 2.501 178.360 175.900 -0.068 0.000 1.155 129 Y CA 2.156 60.235 58.100 -0.035 0.000 1.164 129 Y CB -0.314 38.102 38.460 -0.073 0.000 0.978 129 Y HN 0.390 nan 8.280 nan 0.000 0.513 130 Q N -0.217 119.412 119.800 -0.285 0.000 2.079 130 Q HA -0.137 4.204 4.340 0.002 0.000 0.200 130 Q C 2.354 178.201 176.000 -0.254 0.000 0.974 130 Q CA 1.896 57.496 55.803 -0.339 0.000 0.840 130 Q CB -0.155 28.392 28.738 -0.319 0.000 0.898 130 Q HN 0.547 nan 8.270 nan 0.000 0.430 131 I N 0.664 121.120 120.570 -0.190 0.000 2.179 131 I HA -0.311 3.860 4.170 0.002 0.000 0.242 131 I C 2.182 178.189 176.117 -0.184 0.000 1.088 131 I CA 1.214 62.410 61.300 -0.173 0.000 1.357 131 I CB -0.243 37.674 38.000 -0.138 0.000 1.051 131 I HN 0.192 nan 8.210 nan 0.000 0.409 132 L N 0.067 121.186 121.223 -0.173 0.000 2.093 132 L HA -0.181 4.160 4.340 0.002 0.000 0.208 132 L C 2.769 179.528 176.870 -0.185 0.000 1.085 132 L CA 1.172 55.919 54.840 -0.156 0.000 0.755 132 L CB -0.566 41.441 42.059 -0.087 0.000 0.904 132 L HN 0.229 nan 8.230 nan 0.000 0.435 133 R N 0.311 120.637 120.500 -0.290 0.000 2.092 133 R HA -0.125 4.216 4.340 0.002 0.000 0.231 133 R C 2.165 178.378 176.300 -0.145 0.000 1.119 133 R CA 1.436 57.394 56.100 -0.237 0.000 0.970 133 R CB -0.308 29.727 30.300 -0.442 0.000 0.864 133 R HN 0.372 nan 8.270 nan 0.000 0.440 134 G N 0.717 109.395 108.800 -0.204 0.000 2.430 134 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 134 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 134 G C 1.244 175.980 174.900 -0.273 0.000 1.146 134 G CA 0.146 45.031 45.100 -0.357 0.000 0.793 134 G HN 0.282 nan 8.290 nan 0.000 0.537 135 L N 0.827 121.918 121.223 -0.220 0.000 2.141 135 L HA 0.170 4.511 4.340 0.002 0.000 0.209 135 L C 2.570 179.274 176.870 -0.276 0.000 1.094 135 L CA 1.948 56.624 54.840 -0.273 0.000 0.763 135 L CB -0.375 41.491 42.059 -0.322 0.000 0.908 135 L HN 0.222 nan 8.230 nan 0.000 0.437 136 K N -1.570 118.737 120.400 -0.154 0.000 2.057 136 K HA -0.284 4.037 4.320 0.002 0.000 0.207 136 K C 2.274 178.867 176.600 -0.011 0.000 1.049 136 K CA 1.974 58.236 56.287 -0.042 0.000 0.931 136 K CB -0.487 32.025 32.500 0.019 0.000 0.714 136 K HN 0.419 nan 8.250 nan 0.000 0.440 137 Y N 1.484 121.654 120.300 -0.216 0.000 2.145 137 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 137 Y C 1.903 177.640 175.900 -0.273 0.000 1.145 137 Y CA 1.774 59.706 58.100 -0.280 0.000 1.148 137 Y CB -0.143 37.981 38.460 -0.560 0.000 0.981 137 Y HN 0.010 nan 8.280 nan 0.000 0.507 138 I N -0.422 120.086 120.570 -0.104 0.000 2.151 138 I HA -0.424 3.747 4.170 0.002 0.000 0.243 138 I C 2.309 178.560 176.117 0.223 0.000 1.080 138 I CA 2.070 63.417 61.300 0.078 0.000 1.339 138 I CB -0.689 37.482 38.000 0.285 0.000 1.039 138 I HN 0.377 nan 8.210 nan 0.000 0.409 139 H N -0.083 119.014 119.070 0.046 0.000 2.389 139 H HA -0.118 4.438 4.556 0.001 0.000 0.299 139 H C 2.510 177.852 175.328 0.023 0.000 1.081 139 H CA 1.264 57.348 56.048 0.059 0.000 1.345 139 H CB 0.077 29.872 29.762 0.056 0.000 1.393 139 H HN 0.403 nan 8.280 nan 0.000 0.520 140 S N 0.575 116.317 115.700 0.071 0.000 2.474 140 S HA -0.017 4.454 4.470 0.002 0.000 0.235 140 S C 2.001 176.572 174.600 -0.048 0.000 0.997 140 S CA 0.590 58.783 58.200 -0.012 0.000 0.949 140 S CB 0.069 63.220 63.200 -0.082 0.000 0.766 140 S HN 0.397 nan 8.310 nan 0.000 0.517 141 A N 1.405 124.197 122.820 -0.047 0.000 2.307 141 A HA 0.318 4.638 4.320 0.002 0.000 0.218 141 A C 0.679 178.419 177.584 0.260 0.000 1.228 141 A CA -0.049 52.024 52.037 0.060 0.000 0.857 141 A CB -0.446 18.646 19.000 0.152 0.000 0.897 141 A HN 0.464 nan 8.150 nan 0.000 0.495 142 N N -1.230 117.586 118.700 0.192 0.000 2.776 142 N HA -0.125 4.616 4.740 0.002 0.000 0.249 142 N C -0.452 175.177 175.510 0.199 0.000 1.111 142 N CA 1.072 54.229 53.050 0.178 0.000 0.711 142 N CB -1.830 36.769 38.487 0.187 0.000 1.065 142 N HN 0.273 nan 8.380 nan 0.000 0.556 143 V N 1.044 121.121 119.914 0.273 0.000 2.547 143 V HA 0.522 4.643 4.120 0.002 0.000 0.299 143 V C 0.613 176.867 176.094 0.266 0.000 1.040 143 V CA -0.722 61.743 62.300 0.275 0.000 0.913 143 V CB 2.332 34.432 31.823 0.462 0.000 0.992 143 V HN 0.093 nan 8.190 nan 0.000 0.449 144 L N 3.829 125.162 121.223 0.183 0.000 2.305 144 L HA 0.468 4.809 4.340 0.002 0.000 0.284 144 L C 1.202 178.189 176.870 0.195 0.000 1.013 144 L CA -0.655 54.301 54.840 0.193 0.000 0.819 144 L CB 1.224 43.355 42.059 0.119 0.000 1.227 144 L HN 0.756 nan 8.230 nan 0.000 0.417 145 H N 4.704 123.848 119.070 0.123 0.000 2.326 145 H HA -0.068 4.488 4.556 0.001 0.000 0.301 145 H C 0.805 176.079 175.328 -0.089 0.000 1.081 145 H CA 1.786 57.792 56.048 -0.069 0.000 1.334 145 H CB 0.513 30.149 29.762 -0.210 0.000 1.385 145 H HN 0.656 nan 8.280 nan 0.000 0.504 146 R N -0.565 120.031 120.500 0.160 0.000 3.994 146 R HA -0.191 4.150 4.340 0.002 0.000 0.403 146 R C -0.451 175.886 176.300 0.063 0.000 1.126 146 R CA 1.170 57.311 56.100 0.067 0.000 1.143 146 R CB -1.513 28.794 30.300 0.011 0.000 1.695 146 R HN 0.340 nan 8.270 nan 0.000 0.555 147 D N -0.410 120.111 120.400 0.201 0.000 3.118 147 D HA 0.159 4.800 4.640 0.002 0.000 0.352 147 D C -1.126 175.149 176.300 -0.042 0.000 1.498 147 D CA -0.357 53.681 54.000 0.064 0.000 0.759 147 D CB 0.349 41.144 40.800 -0.009 0.000 1.251 147 D HN -0.081 nan 8.370 nan 0.000 0.504 148 L N 2.111 123.238 121.223 -0.159 0.000 2.410 148 L HA 0.371 4.712 4.340 0.002 0.000 0.273 148 L C 0.575 177.236 176.870 -0.349 0.000 1.144 148 L CA 0.662 55.285 54.840 -0.361 0.000 0.863 148 L CB 0.247 42.124 42.059 -0.304 0.000 1.140 148 L HN 0.255 nan 8.230 nan 0.000 0.463 149 K N 2.548 122.679 120.400 -0.447 0.000 2.658 149 K HA 0.458 4.779 4.320 0.002 0.000 0.293 149 K C -2.762 173.590 176.600 -0.415 0.000 1.026 149 K CA -1.415 54.452 56.287 -0.700 0.000 0.871 149 K CB 0.699 32.578 32.500 -1.035 0.000 1.524 149 K HN -0.027 nan 8.250 nan 0.000 0.400 150 P HA -0.277 nan 4.420 nan 0.000 0.216 150 P C 1.291 178.540 177.300 -0.085 0.000 1.157 150 P CA 2.340 65.377 63.100 -0.105 0.000 0.880 150 P CB 0.018 31.760 31.700 0.070 0.000 0.791 151 S N -1.825 113.808 115.700 -0.112 0.000 2.442 151 S HA -0.101 4.370 4.470 0.002 0.000 0.236 151 S C 1.490 175.999 174.600 -0.152 0.000 1.007 151 S CA 1.105 59.229 58.200 -0.126 0.000 0.965 151 S CB -1.113 61.892 63.200 -0.326 0.000 0.773 151 S HN 0.080 nan 8.310 nan 0.000 0.504 152 N N 1.112 119.696 118.700 -0.193 0.000 2.313 152 N HA 0.336 5.077 4.740 0.002 0.000 0.207 152 N C -0.788 174.623 175.510 -0.166 0.000 1.141 152 N CA 0.150 53.099 53.050 -0.169 0.000 0.830 152 N CB 0.129 38.503 38.487 -0.188 0.000 1.008 152 N HN 0.478 nan 8.380 nan 0.000 0.481 153 L N 1.407 122.531 121.223 -0.166 0.000 2.384 153 L HA 0.401 4.742 4.340 0.002 0.000 0.261 153 L C -0.280 176.486 176.870 -0.173 0.000 1.024 153 L CA -0.451 54.279 54.840 -0.182 0.000 0.899 153 L CB 1.149 43.075 42.059 -0.222 0.000 1.243 153 L HN -0.166 nan 8.230 nan 0.000 0.449 154 L N 3.425 124.568 121.223 -0.134 0.000 2.439 154 L HA 0.303 4.644 4.340 0.002 0.000 0.269 154 L C -0.508 176.269 176.870 -0.156 0.000 1.179 154 L CA -0.316 54.454 54.840 -0.116 0.000 0.828 154 L CB 0.722 42.739 42.059 -0.069 0.000 1.106 154 L HN 0.324 nan 8.230 nan 0.000 0.467 155 L N 2.715 123.856 121.223 -0.136 0.000 2.431 155 L HA 0.432 4.773 4.340 0.002 0.000 0.266 155 L C -0.193 176.641 176.870 -0.059 0.000 0.978 155 L CA -0.519 54.236 54.840 -0.140 0.000 0.822 155 L CB 1.712 43.656 42.059 -0.193 0.000 1.310 155 L HN 0.684 nan 8.230 nan 0.000 0.409 156 N N -0.607 118.079 118.700 -0.024 0.000 2.604 156 N HA 0.274 5.015 4.740 0.002 0.000 0.297 156 N C 0.790 176.323 175.510 0.038 0.000 1.266 156 N CA 0.091 53.146 53.050 0.007 0.000 0.961 156 N CB 0.054 38.549 38.487 0.014 0.000 1.166 156 N HN 0.555 nan 8.380 nan 0.000 0.601 157 T N -4.978 109.603 114.554 0.044 0.000 3.098 157 T HA -0.075 4.276 4.350 0.002 0.000 0.266 157 T C 0.843 175.594 174.700 0.085 0.000 1.145 157 T CA 1.274 63.409 62.100 0.058 0.000 1.092 157 T CB -1.146 67.750 68.868 0.045 0.000 0.908 157 T HN 0.761 nan 8.240 nan 0.000 0.526 158 T N -2.657 111.956 114.554 0.099 0.000 3.380 158 T HA 0.400 4.751 4.350 0.002 0.000 0.289 158 T C 0.801 175.617 174.700 0.193 0.000 1.012 158 T CA -0.050 62.126 62.100 0.127 0.000 0.944 158 T CB -1.230 67.695 68.868 0.096 0.000 1.172 158 T HN 0.437 nan 8.240 nan 0.000 0.502 159 C N 1.034 120.475 119.300 0.235 0.000 4.400 159 C HA -0.145 4.316 4.460 0.002 0.000 0.275 159 C C 0.400 175.535 174.990 0.241 0.000 1.391 159 C CA 0.164 59.402 59.018 0.366 0.000 1.816 159 C CB -2.494 25.577 27.740 0.551 0.000 1.404 159 C HN 0.706 nan 8.230 nan 0.000 0.754 160 D N 0.438 120.908 120.400 0.116 0.000 2.390 160 D HA 0.469 5.110 4.640 0.002 0.000 0.249 160 D C -0.011 176.242 176.300 -0.077 0.000 1.144 160 D CA 0.345 54.356 54.000 0.019 0.000 0.880 160 D CB 1.014 41.830 40.800 0.027 0.000 1.182 160 D HN 0.565 nan 8.370 nan 0.000 0.451 161 L N 2.167 123.298 121.223 -0.152 0.000 2.334 161 L HA 0.437 4.778 4.340 0.002 0.000 0.276 161 L C -0.722 176.068 176.870 -0.133 0.000 1.014 161 L CA -0.588 54.128 54.840 -0.208 0.000 0.815 161 L CB 1.133 43.003 42.059 -0.314 0.000 1.268 161 L HN 0.123 nan 8.230 nan 0.000 0.428 162 K N 5.754 126.088 120.400 -0.109 0.000 2.482 162 K HA 0.491 4.812 4.320 0.002 0.000 0.251 162 K C -1.248 175.334 176.600 -0.030 0.000 0.936 162 K CA -0.623 55.638 56.287 -0.043 0.000 0.791 162 K CB 2.376 34.869 32.500 -0.013 0.000 1.213 162 K HN 0.533 nan 8.250 nan 0.000 0.428 163 I N 3.244 123.828 120.570 0.023 0.000 2.441 163 I HA 0.135 4.306 4.170 0.002 0.000 0.287 163 I C 0.725 176.980 176.117 0.230 0.000 1.049 163 I CA -0.399 60.929 61.300 0.048 0.000 1.381 163 I CB 0.379 38.408 38.000 0.049 0.000 1.409 163 I HN 0.739 nan 8.210 nan 0.000 0.523 164 C N 2.748 122.144 119.300 0.161 0.000 3.256 164 C HA 0.570 5.031 4.460 0.002 0.000 0.361 164 C C -0.800 174.310 174.990 0.200 0.000 1.665 164 C CA -0.751 58.413 59.018 0.243 0.000 1.445 164 C CB 1.548 29.343 27.740 0.091 0.000 2.144 164 C HN 0.850 nan 8.230 nan 0.000 0.448 165 D N 0.144 120.644 120.400 0.167 0.000 3.278 165 D HA -0.152 4.489 4.640 0.002 0.000 0.233 165 D C -0.580 175.650 176.300 -0.117 0.000 1.149 165 D CA 0.871 54.891 54.000 0.034 0.000 0.957 165 D CB -1.189 39.575 40.800 -0.059 0.000 0.913 165 D HN 0.592 nan 8.370 nan 0.000 0.409 166 F N -0.164 119.681 119.950 -0.176 0.000 2.663 166 F HA 0.303 4.832 4.527 0.002 0.000 0.299 166 F C 2.207 177.865 175.800 -0.237 0.000 1.143 166 F CA 0.130 57.943 58.000 -0.311 0.000 1.387 166 F CB 0.342 39.212 39.000 -0.216 0.000 1.019 166 F HN 0.338 nan 8.300 nan 0.000 0.523 167 G N -0.152 108.604 108.800 -0.074 0.000 2.432 167 G HA2 -0.224 3.737 3.960 0.002 0.000 0.219 167 G HA3 -0.224 3.737 3.960 0.002 0.000 0.219 167 G C 1.472 176.331 174.900 -0.070 0.000 1.135 167 G CA 0.533 45.600 45.100 -0.055 0.000 0.767 167 G HN 0.340 nan 8.290 nan 0.000 0.550 168 L N 0.741 121.882 121.223 -0.137 0.000 2.607 168 L HA 0.636 4.976 4.340 0.002 0.000 0.228 168 L C 1.547 178.346 176.870 -0.119 0.000 1.123 168 L CA -0.455 54.321 54.840 -0.107 0.000 0.890 168 L CB -0.428 41.567 42.059 -0.106 0.000 1.103 168 L HN 0.183 nan 8.230 nan 0.000 0.468 169 A N 0.508 123.225 122.820 -0.173 0.000 2.346 169 A HA 0.577 4.898 4.320 0.002 0.000 0.252 169 A C 0.262 177.816 177.584 -0.051 0.000 1.089 169 A CA -0.228 51.738 52.037 -0.118 0.000 0.797 169 A CB 0.368 19.338 19.000 -0.050 0.000 1.047 169 A HN 0.372 nan 8.150 nan 0.000 0.494 170 R N 0.289 120.774 120.500 -0.025 0.000 2.692 170 R HA 0.488 4.829 4.340 0.002 0.000 0.269 170 R C -2.278 173.980 176.300 -0.071 0.000 1.030 170 R CA -0.519 55.541 56.100 -0.066 0.000 0.882 170 R CB 1.301 31.574 30.300 -0.044 0.000 1.250 170 R HN 0.532 nan 8.270 nan 0.000 0.465 171 V N 1.588 121.422 119.914 -0.132 0.000 2.509 171 V HA 0.695 4.816 4.120 0.002 0.000 0.284 171 V C -0.133 175.904 176.094 -0.095 0.000 1.047 171 V CA -0.285 61.956 62.300 -0.099 0.000 0.952 171 V CB 1.309 33.033 31.823 -0.163 0.000 0.988 171 V HN 0.810 nan 8.190 nan 0.000 0.469 172 A N 3.118 125.896 122.820 -0.070 0.000 2.651 172 A HA 0.490 4.811 4.320 0.002 0.000 0.290 172 A C -0.709 176.937 177.584 0.104 0.000 1.185 172 A CA -0.551 51.340 52.037 -0.244 0.000 0.746 172 A CB 0.651 19.359 19.000 -0.486 0.000 1.213 172 A HN 0.730 nan 8.150 nan 0.000 0.429 173 D N 3.690 124.307 120.400 0.361 0.000 2.358 173 D HA 0.283 4.924 4.640 0.002 0.000 0.258 173 D C -1.513 175.041 176.300 0.424 0.000 1.223 173 D CA -1.617 52.609 54.000 0.377 0.000 0.886 173 D CB 1.400 42.448 40.800 0.414 0.000 1.120 173 D HN 0.185 nan 8.370 nan 0.000 0.482 174 P HA -0.105 nan 4.420 nan 0.000 0.219 174 P C 0.550 177.934 177.300 0.140 0.000 1.146 174 P CA 0.722 63.937 63.100 0.191 0.000 0.808 174 P CB 0.314 32.088 31.700 0.124 0.000 0.779 175 D N -2.179 118.309 120.400 0.146 0.000 2.263 175 D HA -0.102 4.539 4.640 0.002 0.000 0.208 175 D C 0.712 176.895 176.300 -0.195 0.000 0.971 175 D CA 1.133 55.135 54.000 0.003 0.000 0.867 175 D CB -0.304 40.514 40.800 0.031 0.000 0.929 175 D HN 0.376 nan 8.370 nan 0.000 0.492 176 H N -0.392 118.625 119.070 -0.089 0.000 2.670 176 H HA 0.273 4.830 4.556 0.001 0.000 0.361 176 H C -0.712 174.451 175.328 -0.274 0.000 1.169 176 H CA -0.853 55.043 56.048 -0.253 0.000 1.198 176 H CB 1.683 31.177 29.762 -0.446 0.000 1.700 176 H HN -0.134 nan 8.280 nan 0.000 0.542 177 D N -0.150 120.166 120.400 -0.140 0.000 2.249 177 D HA 0.103 4.744 4.640 0.002 0.000 0.246 177 D C 0.218 176.433 176.300 -0.142 0.000 1.114 177 D CA 0.055 54.002 54.000 -0.088 0.000 0.854 177 D CB 0.573 41.358 40.800 -0.025 0.000 1.132 177 D HN 0.515 nan 8.370 nan 0.000 0.461 178 H N 0.789 119.941 119.070 0.136 0.000 2.740 178 H HA 0.197 4.753 4.556 0.001 0.000 0.265 178 H C 0.206 175.534 175.328 -0.001 0.000 0.978 178 H CA -0.039 56.106 56.048 0.160 0.000 1.198 178 H CB 0.536 30.342 29.762 0.074 0.000 1.467 178 H HN 0.295 nan 8.280 nan 0.000 0.511 179 T N 1.348 115.902 114.554 -0.001 0.000 2.609 179 T HA 0.149 4.500 4.350 0.002 0.000 0.257 179 T C 1.327 175.822 174.700 -0.342 0.000 1.032 179 T CA 1.292 63.313 62.100 -0.132 0.000 1.244 179 T CB -0.401 68.408 68.868 -0.098 0.000 1.003 179 T HN 0.798 nan 8.240 nan 0.000 0.507 180 G N 2.472 111.075 108.800 -0.328 0.000 2.179 180 G HA2 -0.228 3.733 3.960 0.002 0.000 0.220 180 G HA3 -0.228 3.733 3.960 0.002 0.000 0.220 180 G C 0.437 175.045 174.900 -0.487 0.000 0.990 180 G CA -0.296 44.534 45.100 -0.450 0.000 0.646 180 G HN 0.640 nan 8.290 nan 0.000 0.517 181 F N 0.619 120.565 119.950 -0.007 0.000 2.724 181 F HA 0.514 5.042 4.527 0.002 0.000 0.306 181 F C 1.751 177.545 175.800 -0.010 0.000 1.100 181 F CA -0.635 57.373 58.000 0.013 0.000 1.255 181 F CB -0.070 38.966 39.000 0.060 0.000 1.072 181 F HN 0.116 nan 8.300 nan 0.000 0.589 187 A N 0.413 123.197 122.820 -0.059 0.000 2.454 187 A HA 0.212 4.533 4.320 0.002 0.000 0.685 187 A C 0.102 177.693 177.584 0.013 0.000 0.152 187 A CA 0.456 52.483 52.037 -0.017 0.000 0.038 187 A CB -2.140 16.858 19.000 -0.002 0.000 3.970 187 A HN 2.484 nan 8.150 nan 0.000 0.548 188 T N 2.499 117.083 114.554 0.050 0.000 2.851 188 T HA 0.352 4.703 4.350 0.002 0.000 0.298 188 T C 1.714 176.512 174.700 0.162 0.000 0.977 188 T CA 0.342 62.479 62.100 0.061 0.000 1.126 188 T CB 1.117 70.006 68.868 0.035 0.000 0.916 188 T HN 0.802 nan 8.240 nan 0.000 0.529 189 R N 2.020 122.572 120.500 0.085 0.000 2.168 189 R HA -0.194 4.147 4.340 0.002 0.000 0.242 189 R C 1.535 178.004 176.300 0.281 0.000 1.123 189 R CA 2.224 58.417 56.100 0.155 0.000 0.928 189 R CB -0.227 30.150 30.300 0.129 0.000 0.873 189 R HN 0.697 nan 8.270 nan 0.000 0.434 190 W N -0.592 120.717 121.300 0.014 0.000 2.424 190 W HA -0.141 4.520 4.660 0.001 0.000 0.264 190 W C 0.988 177.306 176.519 -0.336 0.000 1.229 190 W CA 0.606 57.824 57.345 -0.211 0.000 1.208 190 W CB -0.607 28.585 29.460 -0.447 0.000 1.127 190 W HN 0.316 nan 8.180 nan 0.000 0.588 191 Y N -0.974 119.548 120.300 0.370 0.000 2.612 191 Y HA 0.297 4.848 4.550 0.002 0.000 0.250 191 Y C 0.941 177.054 175.900 0.356 0.000 1.175 191 Y CA -0.923 57.382 58.100 0.342 0.000 1.205 191 Y CB -0.367 38.207 38.460 0.190 0.000 1.201 191 Y HN -0.369 nan 8.280 nan 0.000 0.532 192 R N 2.025 122.737 120.500 0.353 0.000 2.248 192 R HA 0.560 4.901 4.340 0.002 0.000 0.328 192 R C 0.297 176.523 176.300 -0.124 0.000 1.067 192 R CA -0.123 56.046 56.100 0.116 0.000 0.924 192 R CB 0.275 30.611 30.300 0.061 0.000 1.013 192 R HN 0.276 nan 8.270 nan 0.000 0.454 193 A N 6.391 128.941 122.820 -0.450 0.000 2.448 193 A HA 0.177 4.498 4.320 0.002 0.000 0.239 193 A C -1.583 175.451 177.584 -0.916 0.000 1.080 193 A CA -1.108 50.174 52.037 -1.260 0.000 0.779 193 A CB 0.016 18.552 19.000 -0.772 0.000 1.026 193 A HN 0.720 nan 8.150 nan 0.000 0.499 194 P HA -0.229 nan 4.420 nan 0.000 0.215 194 P C 1.333 178.326 177.300 -0.512 0.000 1.157 194 P CA 1.765 64.428 63.100 -0.729 0.000 0.874 194 P CB 0.011 31.114 31.700 -0.995 0.000 0.790 195 E N 0.142 120.022 120.200 -0.533 0.000 2.265 195 E HA -0.166 4.185 4.350 0.002 0.000 0.196 195 E C 1.862 178.344 176.600 -0.196 0.000 0.996 195 E CA 1.129 57.339 56.400 -0.317 0.000 0.832 195 E CB -1.203 28.340 29.700 -0.262 0.000 0.756 195 E HN 0.311 nan 8.360 nan 0.000 0.491 196 I N -0.006 120.405 120.570 -0.264 0.000 2.614 196 I HA -0.209 3.962 4.170 0.002 0.000 0.258 196 I C 2.128 178.171 176.117 -0.123 0.000 1.189 196 I CA 0.928 62.090 61.300 -0.229 0.000 1.462 196 I CB -0.107 37.694 38.000 -0.331 0.000 1.092 196 I HN 0.080 nan 8.210 nan 0.000 0.442 197 M N -0.961 118.563 119.600 -0.127 0.000 2.557 197 M HA 0.005 4.486 4.480 0.002 0.000 0.262 197 M C 1.790 178.052 176.300 -0.064 0.000 1.168 197 M CA 1.140 56.393 55.300 -0.078 0.000 1.194 197 M CB -0.210 32.351 32.600 -0.065 0.000 1.311 197 M HN -0.029 nan 8.290 nan 0.000 0.489 198 L N -0.148 121.030 121.223 -0.074 0.000 1.993 198 L HA -0.048 4.293 4.340 0.002 0.000 0.206 198 L C 1.301 178.158 176.870 -0.022 0.000 1.074 198 L CA 1.579 56.399 54.840 -0.034 0.000 0.746 198 L CB -1.489 40.556 42.059 -0.024 0.000 0.896 198 L HN 0.434 nan 8.230 nan 0.000 0.435 199 N N 0.334 119.016 118.700 -0.030 0.000 3.209 199 N HA -0.011 4.730 4.740 0.002 0.000 0.309 199 N C 1.351 176.888 175.510 0.045 0.000 1.384 199 N CA 0.296 53.346 53.050 -0.000 0.000 1.173 199 N CB 0.395 38.878 38.487 -0.006 0.000 1.460 199 N HN 0.242 nan 8.380 nan 0.000 0.534 200 S N 1.480 117.201 115.700 0.034 0.000 2.406 200 S HA -0.249 4.222 4.470 0.002 0.000 0.242 200 S C 1.340 176.044 174.600 0.173 0.000 1.079 200 S CA 1.203 59.449 58.200 0.076 0.000 1.133 200 S CB -0.204 63.008 63.200 0.020 0.000 1.005 200 S HN 0.498 nan 8.310 nan 0.000 0.443 201 K N 0.953 121.388 120.400 0.057 0.000 2.372 201 K HA 0.276 4.597 4.320 0.002 0.000 0.200 201 K C 0.861 177.350 176.600 -0.185 0.000 1.022 201 K CA 0.409 56.679 56.287 -0.027 0.000 1.125 201 K CB 0.629 33.099 32.500 -0.050 0.000 0.855 201 K HN 0.502 nan 8.250 nan 0.000 0.524 202 G N 1.341 110.062 108.800 -0.130 0.000 4.828 202 G HA2 0.132 4.092 3.960 0.002 0.000 0.294 202 G HA3 0.132 4.092 3.960 0.002 0.000 0.294 202 G C -0.260 174.566 174.900 -0.123 0.000 1.288 202 G CA -0.406 44.593 45.100 -0.168 0.000 0.987 202 G HN 0.120 nan 8.290 nan 0.000 0.587 203 Y N -0.079 120.196 120.300 -0.043 0.000 2.356 203 Y HA 0.833 5.384 4.550 0.001 0.000 0.341 203 Y C 0.781 176.650 175.900 -0.052 0.000 1.343 203 Y CA -0.528 57.530 58.100 -0.069 0.000 1.570 203 Y CB 0.417 38.825 38.460 -0.087 0.000 1.558 203 Y HN 0.090 nan 8.280 nan 0.000 0.557 204 T N -3.349 111.315 114.554 0.184 0.000 2.669 204 T HA 0.266 4.617 4.350 0.002 0.000 0.283 204 T C 0.424 175.182 174.700 0.097 0.000 1.019 204 T CA -0.674 61.471 62.100 0.076 0.000 1.039 204 T CB 1.364 70.235 68.868 0.004 0.000 1.374 204 T HN 0.837 nan 8.240 nan 0.000 0.523 205 K N 0.416 120.799 120.400 -0.028 0.000 2.442 205 K HA -0.066 4.255 4.320 0.002 0.000 0.198 205 K C 1.889 178.488 176.600 -0.003 0.000 1.044 205 K CA 1.692 57.895 56.287 -0.139 0.000 0.948 205 K CB -0.562 31.590 32.500 -0.580 0.000 0.762 205 K HN 0.554 nan 8.250 nan 0.000 0.472 206 S N 2.015 117.736 115.700 0.035 0.000 2.474 206 S HA -0.115 4.356 4.470 0.002 0.000 0.235 206 S C 2.128 176.805 174.600 0.128 0.000 0.997 206 S CA 0.780 59.036 58.200 0.095 0.000 0.949 206 S CB -0.897 62.329 63.200 0.044 0.000 0.766 206 S HN 0.594 nan 8.310 nan 0.000 0.517 207 I N -0.430 120.192 120.570 0.087 0.000 2.567 207 I HA -0.102 4.069 4.170 0.002 0.000 0.257 207 I C 1.345 177.559 176.117 0.161 0.000 1.184 207 I CA 1.547 62.882 61.300 0.059 0.000 1.451 207 I CB -0.467 37.487 38.000 -0.077 0.000 1.089 207 I HN -0.016 nan 8.210 nan 0.000 0.441 208 D N 1.637 122.151 120.400 0.191 0.000 2.162 208 D HA -0.034 4.607 4.640 0.002 0.000 0.203 208 D C 2.372 178.769 176.300 0.161 0.000 0.967 208 D CA 1.019 55.129 54.000 0.184 0.000 0.840 208 D CB 0.038 40.997 40.800 0.265 0.000 0.972 208 D HN 0.347 nan 8.370 nan 0.000 0.482 209 I N 0.500 121.191 120.570 0.200 0.000 2.315 209 I HA -0.207 3.964 4.170 0.002 0.000 0.248 209 I C 2.352 178.572 176.117 0.173 0.000 1.117 209 I CA 0.716 62.107 61.300 0.151 0.000 1.404 209 I CB -0.935 37.161 38.000 0.160 0.000 1.071 209 I HN 0.274 nan 8.210 nan 0.000 0.419 210 W N 2.044 123.375 121.300 0.051 0.000 2.354 210 W HA -0.236 4.425 4.660 0.001 0.000 0.315 210 W C 2.582 179.156 176.519 0.091 0.000 1.206 210 W CA 1.835 59.222 57.345 0.070 0.000 1.290 210 W CB -0.410 29.086 29.460 0.060 0.000 1.152 210 W HN 0.070 nan 8.180 nan 0.000 0.489 211 S N 0.812 116.731 115.700 0.365 0.000 2.374 211 S HA -0.224 4.247 4.470 0.002 0.000 0.227 211 S C 1.795 176.452 174.600 0.093 0.000 1.037 211 S CA 1.968 60.327 58.200 0.265 0.000 1.024 211 S CB -0.756 62.554 63.200 0.183 0.000 0.861 211 S HN 0.162 nan 8.310 nan 0.000 0.456 212 V N 1.336 121.261 119.914 0.020 0.000 2.490 212 V HA -0.125 3.996 4.120 0.002 0.000 0.250 212 V C 2.558 178.593 176.094 -0.098 0.000 1.061 212 V CA 1.787 64.057 62.300 -0.049 0.000 1.064 212 V CB -1.429 30.358 31.823 -0.060 0.000 0.670 212 V HN 0.591 nan 8.190 nan 0.000 0.461 213 G N -1.095 107.615 108.800 -0.149 0.000 2.422 213 G HA2 -0.246 3.715 3.960 0.002 0.000 0.218 213 G HA3 -0.246 3.715 3.960 0.002 0.000 0.218 213 G C 1.680 176.395 174.900 -0.309 0.000 1.146 213 G CA 1.261 46.194 45.100 -0.280 0.000 0.769 213 G HN 0.551 nan 8.290 nan 0.000 0.547 214 C N 0.356 119.511 119.300 -0.242 0.000 2.435 214 C HA 0.113 4.574 4.460 0.002 0.000 0.279 214 C C 2.771 177.749 174.990 -0.021 0.000 1.321 214 C CA 0.238 59.163 59.018 -0.154 0.000 1.752 214 C CB -0.890 26.867 27.740 0.028 0.000 1.959 214 C HN 0.465 nan 8.230 nan 0.000 0.500 215 I N -0.067 120.519 120.570 0.026 0.000 2.500 215 I HA -0.132 4.038 4.170 0.002 0.000 0.252 215 I C 2.520 178.591 176.117 -0.077 0.000 1.142 215 I CA 1.032 62.346 61.300 0.024 0.000 1.451 215 I CB -0.403 37.586 38.000 -0.018 0.000 1.093 215 I HN 0.323 nan 8.210 nan 0.000 0.430 216 L N 0.813 121.942 121.223 -0.158 0.000 2.005 216 L HA -0.196 4.145 4.340 0.002 0.000 0.207 216 L C 2.833 179.491 176.870 -0.354 0.000 1.072 216 L CA 1.700 56.402 54.840 -0.229 0.000 0.744 216 L CB -0.363 41.523 42.059 -0.288 0.000 0.895 216 L HN 0.244 nan 8.230 nan 0.000 0.433 217 A N -0.410 122.153 122.820 -0.428 0.000 1.908 217 A HA -0.311 4.010 4.320 0.002 0.000 0.218 217 A C 2.120 179.493 177.584 -0.351 0.000 1.181 217 A CA 2.096 53.791 52.037 -0.570 0.000 0.627 217 A CB -0.588 18.176 19.000 -0.392 0.000 0.818 217 A HN 0.577 nan 8.150 nan 0.000 0.445 218 E N -0.825 119.270 120.200 -0.175 0.000 2.150 218 E HA -0.116 4.235 4.350 0.002 0.000 0.193 218 E C 2.019 178.570 176.600 -0.081 0.000 0.985 218 E CA 1.051 57.413 56.400 -0.063 0.000 0.814 218 E CB -0.176 29.553 29.700 0.048 0.000 0.752 218 E HN 0.634 nan 8.360 nan 0.000 0.466 219 M N 0.005 119.538 119.600 -0.111 0.000 2.296 219 M HA -0.116 4.365 4.480 0.002 0.000 0.265 219 M C 1.948 178.147 176.300 -0.168 0.000 1.064 219 M CA 1.014 56.259 55.300 -0.091 0.000 1.109 219 M CB 0.022 32.599 32.600 -0.038 0.000 1.396 219 M HN 0.235 nan 8.290 nan 0.000 0.430 220 L N -0.952 120.109 121.223 -0.269 0.000 2.270 220 L HA -0.071 4.270 4.340 0.002 0.000 0.210 220 L C 2.152 178.936 176.870 -0.143 0.000 1.104 220 L CA 1.043 55.701 54.840 -0.303 0.000 0.804 220 L CB -0.225 41.452 42.059 -0.637 0.000 0.937 220 L HN 0.322 nan 8.230 nan 0.000 0.450 221 S N -3.213 112.458 115.700 -0.050 0.000 2.666 221 S HA 0.132 4.603 4.470 0.002 0.000 0.239 221 S C 0.511 175.127 174.600 0.026 0.000 1.031 221 S CA -0.270 57.988 58.200 0.097 0.000 1.015 221 S CB 0.085 63.485 63.200 0.334 0.000 0.981 221 S HN 0.354 nan 8.310 nan 0.000 0.547 222 N N 1.183 119.862 118.700 -0.035 0.000 2.725 222 N HA -0.181 4.560 4.740 0.002 0.000 0.249 222 N C -0.350 175.168 175.510 0.014 0.000 1.103 222 N CA 1.173 54.211 53.050 -0.019 0.000 0.707 222 N CB -1.027 37.450 38.487 -0.017 0.000 1.043 222 N HN 0.667 nan 8.380 nan 0.000 0.553 223 R N -0.253 120.259 120.500 0.020 0.000 2.604 223 R HA 0.333 4.674 4.340 0.002 0.000 0.270 223 R C -2.941 173.342 176.300 -0.028 0.000 1.052 223 R CA -1.747 54.355 56.100 0.003 0.000 0.902 223 R CB 1.855 32.150 30.300 -0.009 0.000 1.233 223 R HN -0.163 nan 8.270 nan 0.000 0.455 224 P HA 0.014 nan 4.420 nan 0.000 0.271 224 P C 0.579 177.703 177.300 -0.293 0.000 1.220 224 P CA -0.097 62.901 63.100 -0.171 0.000 0.768 224 P CB 0.744 32.277 31.700 -0.278 0.000 0.848 225 I N 3.560 123.925 120.570 -0.341 0.000 2.226 225 I HA -0.128 4.043 4.170 0.002 0.000 0.245 225 I C 0.388 176.120 176.117 -0.641 0.000 1.100 225 I CA 1.639 62.627 61.300 -0.519 0.000 1.374 225 I CB -0.324 37.238 38.000 -0.730 0.000 1.057 225 I HN 0.116 nan 8.210 nan 0.000 0.413 226 F N 2.748 122.573 119.950 -0.207 0.000 2.449 226 F HA 0.432 4.960 4.527 0.001 0.000 0.344 226 F C -2.186 173.226 175.800 -0.647 0.000 1.180 226 F CA -2.924 54.928 58.000 -0.247 0.000 1.209 226 F CB 0.172 39.162 39.000 -0.017 0.000 1.440 226 F HN 0.030 nan 8.300 nan 0.000 0.526 227 P HA 0.136 nan 4.420 nan 0.000 0.225 227 P C 0.582 177.162 177.300 -1.200 0.000 1.813 227 P CA 0.227 62.359 63.100 -1.613 0.000 1.013 227 P CB 0.340 31.247 31.700 -1.323 0.000 1.961 228 G N 1.805 110.145 108.800 -0.767 0.000 2.491 228 G HA2 0.035 3.996 3.960 0.002 0.000 0.242 228 G HA3 0.035 3.996 3.960 0.002 0.000 0.242 228 G C 0.734 175.617 174.900 -0.028 0.000 1.266 228 G CA -0.443 44.436 45.100 -0.368 0.000 0.844 228 G HN 0.219 nan 8.290 nan 0.000 0.571 229 K N 0.015 120.370 120.400 -0.076 0.000 2.356 229 K HA 0.110 4.431 4.320 0.002 0.000 0.195 229 K C 0.712 177.303 176.600 -0.014 0.000 1.037 229 K CA 0.643 56.952 56.287 0.036 0.000 1.014 229 K CB 0.117 32.678 32.500 0.102 0.000 0.815 229 K HN 0.831 nan 8.250 nan 0.000 0.507 230 H N -3.794 115.174 119.070 -0.170 0.000 2.932 230 H HA 0.014 4.570 4.556 0.002 0.000 0.307 230 H C 0.119 175.163 175.328 -0.473 0.000 1.391 230 H CA -0.801 54.889 56.048 -0.596 0.000 1.130 230 H CB 0.072 29.442 29.762 -0.652 0.000 1.836 230 H HN -0.189 nan 8.280 nan 0.000 0.522 231 Y N 0.256 120.680 120.300 0.206 0.000 2.181 231 Y HA -0.169 4.382 4.550 0.002 0.000 0.284 231 Y C 2.623 178.565 175.900 0.070 0.000 1.179 231 Y CA 1.509 59.669 58.100 0.100 0.000 1.179 231 Y CB -0.763 37.740 38.460 0.070 0.000 0.973 231 Y HN 0.359 nan 8.280 nan 0.000 0.519 232 L N -0.923 120.424 121.223 0.208 0.000 2.168 232 L HA -0.060 4.281 4.340 0.002 0.000 0.203 232 L C 2.138 179.017 176.870 0.015 0.000 1.078 232 L CA 1.207 56.131 54.840 0.141 0.000 0.780 232 L CB -0.441 41.764 42.059 0.244 0.000 0.939 232 L HN 0.109 nan 8.230 nan 0.000 0.451 233 D N 0.057 120.239 120.400 -0.363 0.000 2.149 233 D HA -0.269 4.372 4.640 0.002 0.000 0.198 233 D C 2.102 178.383 176.300 -0.032 0.000 0.990 233 D CA 1.192 54.991 54.000 -0.335 0.000 0.839 233 D CB 0.186 40.509 40.800 -0.794 0.000 0.948 233 D HN 0.084 nan 8.370 nan 0.000 0.460 234 Q N -0.368 119.382 119.800 -0.083 0.000 2.096 234 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 234 Q C 1.960 177.991 176.000 0.052 0.000 0.982 234 Q CA 1.083 56.905 55.803 0.032 0.000 0.850 234 Q CB -0.631 28.132 28.738 0.042 0.000 0.901 234 Q HN 0.362 nan 8.270 nan 0.000 0.422 235 L N 0.564 121.811 121.223 0.040 0.000 2.056 235 L HA -0.097 4.244 4.340 0.002 0.000 0.207 235 L C 1.676 178.576 176.870 0.050 0.000 1.078 235 L CA 1.736 56.609 54.840 0.055 0.000 0.749 235 L CB -0.705 41.420 42.059 0.110 0.000 0.901 235 L HN 0.314 nan 8.230 nan 0.000 0.433 236 N N -1.569 117.159 118.700 0.045 0.000 2.244 236 N HA -0.174 4.567 4.740 0.002 0.000 0.183 236 N C 1.770 177.240 175.510 -0.067 0.000 1.016 236 N CA 0.943 53.983 53.050 -0.018 0.000 0.866 236 N CB -0.292 38.168 38.487 -0.044 0.000 0.980 236 N HN 0.521 nan 8.380 nan 0.000 0.430 237 H N 1.054 120.097 119.070 -0.045 0.000 2.387 237 H HA 0.043 4.600 4.556 0.002 0.000 0.299 237 H C 2.198 177.498 175.328 -0.047 0.000 1.090 237 H CA 0.797 56.848 56.048 0.004 0.000 1.332 237 H CB 0.203 29.990 29.762 0.042 0.000 1.386 237 H HN 0.214 nan 8.280 nan 0.000 0.516 238 I N 0.518 120.985 120.570 -0.171 0.000 2.202 238 I HA -0.244 3.927 4.170 0.002 0.000 0.242 238 I C 2.208 178.243 176.117 -0.137 0.000 1.091 238 I CA 0.916 61.901 61.300 -0.524 0.000 1.368 238 I CB -0.160 37.631 38.000 -0.348 0.000 1.058 238 I HN 0.113 nan 8.210 nan 0.000 0.410 239 L N 0.372 121.558 121.223 -0.061 0.000 2.395 239 L HA 0.008 4.349 4.340 0.002 0.000 0.218 239 L C 2.476 179.292 176.870 -0.089 0.000 1.130 239 L CA 0.763 55.560 54.840 -0.070 0.000 0.826 239 L CB -0.745 41.261 42.059 -0.088 0.000 0.941 239 L HN 0.276 nan 8.230 nan 0.000 0.451 240 G N -0.074 108.688 108.800 -0.064 0.000 2.484 240 G HA2 -0.113 3.848 3.960 0.002 0.000 0.218 240 G HA3 -0.113 3.848 3.960 0.002 0.000 0.218 240 G C 1.404 176.270 174.900 -0.057 0.000 1.130 240 G CA 0.421 45.476 45.100 -0.075 0.000 0.784 240 G HN 0.207 nan 8.290 nan 0.000 0.543 241 I N -0.249 120.328 120.570 0.011 0.000 3.039 241 I HA 0.246 4.417 4.170 0.002 0.000 0.270 241 I C 2.353 178.388 176.117 -0.136 0.000 1.150 241 I CA 0.387 61.670 61.300 -0.028 0.000 1.448 241 I CB -0.040 38.080 38.000 0.199 0.000 1.197 241 I HN 0.007 nan 8.210 nan 0.000 0.450 242 L N 0.110 121.324 121.223 -0.015 0.000 2.313 242 L HA 0.256 4.596 4.340 0.002 0.000 0.214 242 L C 0.921 177.739 176.870 -0.087 0.000 1.119 242 L CA 0.459 55.293 54.840 -0.010 0.000 0.809 242 L CB -0.874 41.285 42.059 0.166 0.000 0.933 242 L HN 0.435 nan 8.230 nan 0.000 0.449 243 G N -0.279 108.443 108.800 -0.129 0.000 2.733 243 G HA2 -0.215 3.746 3.960 0.002 0.000 0.686 243 G HA3 -0.215 3.746 3.960 0.002 0.000 0.686 243 G C -0.197 174.555 174.900 -0.247 0.000 1.373 243 G CA -0.532 44.446 45.100 -0.203 0.000 0.838 243 G HN 0.074 nan 8.290 nan 0.000 0.588 244 S N 2.108 117.598 115.700 -0.349 0.000 2.561 244 S HA 0.313 4.784 4.470 0.002 0.000 0.294 244 S C -1.444 172.969 174.600 -0.313 0.000 1.294 244 S CA 0.315 58.312 58.200 -0.338 0.000 1.055 244 S CB 0.456 63.430 63.200 -0.377 0.000 0.819 244 S HN 0.712 nan 8.310 nan 0.000 0.503 245 P HA 0.142 nan 4.420 nan 0.000 0.269 245 P C -0.169 177.006 177.300 -0.208 0.000 1.209 245 P CA -0.409 62.410 63.100 -0.468 0.000 0.776 245 P CB 0.435 31.676 31.700 -0.764 0.000 0.876 246 S N 1.351 116.979 115.700 -0.120 0.000 2.608 246 S HA 0.011 4.482 4.470 0.002 0.000 0.261 246 S C 1.336 175.927 174.600 -0.015 0.000 1.314 246 S CA -0.262 57.918 58.200 -0.034 0.000 0.992 246 S CB 0.471 63.677 63.200 0.010 0.000 0.935 246 S HN 0.585 nan 8.310 nan 0.000 0.564 247 Q N 0.807 120.612 119.800 0.007 0.000 2.061 247 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 247 Q C 2.044 178.065 176.000 0.035 0.000 0.984 247 Q CA 2.065 57.878 55.803 0.016 0.000 0.846 247 Q CB -0.346 28.402 28.738 0.017 0.000 0.902 247 Q HN 0.991 nan 8.270 nan 0.000 0.421 248 E N -0.681 119.546 120.200 0.045 0.000 2.472 248 E HA -0.172 4.179 4.350 0.002 0.000 0.200 248 E C 0.623 177.281 176.600 0.096 0.000 1.046 248 E CA 1.147 57.584 56.400 0.062 0.000 0.871 248 E CB 0.134 29.869 29.700 0.059 0.000 0.806 248 E HN 0.362 nan 8.360 nan 0.000 0.533 249 D N 0.811 121.277 120.400 0.109 0.000 2.269 249 D HA -0.010 4.631 4.640 0.002 0.000 0.220 249 D C 1.943 178.360 176.300 0.196 0.000 0.962 249 D CA 0.284 54.401 54.000 0.195 0.000 0.884 249 D CB -0.119 40.809 40.800 0.214 0.000 1.023 249 D HN 0.106 nan 8.370 nan 0.000 0.484 250 L N 1.454 122.742 121.223 0.109 0.000 2.081 250 L HA -0.171 4.170 4.340 0.002 0.000 0.212 250 L C 1.733 178.664 176.870 0.102 0.000 1.080 250 L CA 1.561 56.461 54.840 0.100 0.000 0.754 250 L CB -1.239 40.845 42.059 0.042 0.000 0.893 250 L HN 0.171 nan 8.230 nan 0.000 0.433 251 N N -1.120 117.630 118.700 0.083 0.000 2.188 251 N HA -0.162 4.579 4.740 0.002 0.000 0.184 251 N C 1.687 177.245 175.510 0.079 0.000 1.018 251 N CA 1.316 54.406 53.050 0.068 0.000 0.858 251 N CB -0.053 38.465 38.487 0.051 0.000 0.989 251 N HN 0.338 nan 8.380 nan 0.000 0.426 252 C N 1.071 120.437 119.300 0.109 0.000 2.511 252 C HA 0.094 4.555 4.460 0.002 0.000 0.277 252 C C 0.656 175.723 174.990 0.128 0.000 1.451 252 C CA -0.381 58.711 59.018 0.125 0.000 1.735 252 C CB -1.231 26.617 27.740 0.179 0.000 1.704 252 C HN 0.316 nan 8.230 nan 0.000 0.571 253 I N 1.933 122.576 120.570 0.120 0.000 2.294 253 I HA 0.112 4.283 4.170 0.002 0.000 0.295 253 I C 1.219 177.378 176.117 0.070 0.000 1.098 253 I CA -0.311 61.049 61.300 0.099 0.000 1.277 253 I CB -0.213 37.862 38.000 0.126 0.000 1.434 253 I HN 0.286 nan 8.210 nan 0.000 0.498 254 I N 4.086 124.689 120.570 0.054 0.000 2.264 254 I HA -0.249 3.922 4.170 0.002 0.000 0.248 254 I C 1.205 177.339 176.117 0.027 0.000 1.111 254 I CA 0.868 62.190 61.300 0.036 0.000 1.382 254 I CB -0.276 37.739 38.000 0.024 0.000 1.060 254 I HN 0.581 nan 8.210 nan 0.000 0.418 255 N N 1.757 120.473 118.700 0.028 0.000 2.452 255 N HA -0.025 4.716 4.740 0.002 0.000 0.266 255 N C 0.642 176.174 175.510 0.037 0.000 1.175 255 N CA 0.052 53.117 53.050 0.024 0.000 0.945 255 N CB 0.985 39.483 38.487 0.018 0.000 1.063 255 N HN 0.039 nan 8.380 nan 0.000 0.472 256 L N 5.383 126.624 121.223 0.030 0.000 1.955 256 L HA -0.202 4.138 4.340 0.002 0.000 0.213 256 L C 2.071 178.970 176.870 0.049 0.000 1.072 256 L CA 1.847 56.708 54.840 0.036 0.000 0.755 256 L CB -0.535 41.540 42.059 0.026 0.000 0.888 256 L HN 0.653 nan 8.230 nan 0.000 0.432 257 K N 0.133 120.561 120.400 0.046 0.000 2.103 257 K HA -0.108 4.213 4.320 0.002 0.000 0.207 257 K C 1.992 178.648 176.600 0.093 0.000 1.048 257 K CA 1.495 57.819 56.287 0.062 0.000 0.930 257 K CB -1.376 31.151 32.500 0.045 0.000 0.716 257 K HN 0.439 nan 8.250 nan 0.000 0.444 258 A N 2.557 125.422 122.820 0.076 0.000 1.858 258 A HA -0.178 4.143 4.320 0.002 0.000 0.216 258 A C 2.411 180.087 177.584 0.154 0.000 1.190 258 A CA 1.802 53.897 52.037 0.098 0.000 0.617 258 A CB -0.642 18.395 19.000 0.061 0.000 0.827 258 A HN 0.390 nan 8.150 nan 0.000 0.443 259 R N -0.385 120.185 120.500 0.116 0.000 2.127 259 R HA -0.162 4.179 4.340 0.002 0.000 0.238 259 R C 1.623 177.982 176.300 0.098 0.000 1.134 259 R CA 1.675 57.842 56.100 0.111 0.000 0.975 259 R CB -0.339 30.010 30.300 0.082 0.000 0.865 259 R HN 0.551 nan 8.270 nan 0.000 0.447 260 N N -0.066 118.693 118.700 0.098 0.000 2.171 260 N HA -0.195 4.546 4.740 0.002 0.000 0.184 260 N C 1.535 177.099 175.510 0.090 0.000 1.021 260 N CA 1.194 54.290 53.050 0.078 0.000 0.854 260 N CB -0.475 38.055 38.487 0.071 0.000 0.994 260 N HN 0.318 nan 8.380 nan 0.000 0.426 261 Y N 1.951 122.267 120.300 0.027 0.000 2.145 261 Y HA -0.090 4.460 4.550 0.002 0.000 0.286 261 Y C 2.268 178.182 175.900 0.022 0.000 1.145 261 Y CA 1.344 59.460 58.100 0.027 0.000 1.148 261 Y CB -0.491 37.990 38.460 0.036 0.000 0.981 261 Y HN -0.053 nan 8.280 nan 0.000 0.507 262 L N -0.404 120.882 121.223 0.105 0.000 2.079 262 L HA -0.253 4.088 4.340 0.002 0.000 0.210 262 L C 2.499 179.309 176.870 -0.099 0.000 1.081 262 L CA 0.867 55.708 54.840 0.002 0.000 0.752 262 L CB -0.592 41.532 42.059 0.108 0.000 0.896 262 L HN 0.365 nan 8.230 nan 0.000 0.433 263 L N -0.085 121.105 121.223 -0.055 0.000 2.109 263 L HA -0.110 4.231 4.340 0.002 0.000 0.207 263 L C 2.483 179.301 176.870 -0.086 0.000 1.086 263 L CA 2.037 56.844 54.840 -0.054 0.000 0.760 263 L CB -0.651 41.398 42.059 -0.017 0.000 0.910 263 L HN 0.392 nan 8.230 nan 0.000 0.437 264 S N -0.859 114.768 115.700 -0.121 0.000 2.786 264 S HA 0.047 4.518 4.470 0.002 0.000 0.223 264 S C 0.403 174.885 174.600 -0.196 0.000 0.956 264 S CA -0.315 57.807 58.200 -0.130 0.000 0.961 264 S CB -0.443 62.693 63.200 -0.106 0.000 0.784 264 S HN 0.143 nan 8.310 nan 0.000 0.519 265 L N 2.980 124.070 121.223 -0.222 0.000 2.334 265 L HA 0.601 4.942 4.340 0.002 0.000 0.275 265 L C -2.044 174.751 176.870 -0.124 0.000 1.036 265 L CA -2.034 52.670 54.840 -0.226 0.000 0.807 265 L CB 0.874 42.760 42.059 -0.287 0.000 1.231 265 L HN 0.073 nan 8.230 nan 0.000 0.438 266 P HA 0.038 nan 4.420 nan 0.000 0.272 266 P C -0.843 176.439 177.300 -0.030 0.000 1.230 266 P CA -0.217 62.857 63.100 -0.044 0.000 0.788 266 P CB 0.418 32.094 31.700 -0.041 0.000 0.949 267 H N 2.190 121.215 119.070 -0.075 0.000 2.652 267 H HA 0.230 4.787 4.556 0.002 0.000 0.349 267 H C -0.507 174.778 175.328 -0.073 0.000 1.099 267 H CA 0.293 56.296 56.048 -0.075 0.000 1.417 267 H CB 0.604 30.327 29.762 -0.064 0.000 1.457 267 H HN 0.331 nan 8.280 nan 0.000 0.568 268 K N 4.007 124.062 120.400 -0.575 0.000 2.482 268 K HA 0.237 4.558 4.320 0.002 0.000 0.251 268 K C -0.439 175.920 176.600 -0.402 0.000 0.936 268 K CA -0.982 55.114 56.287 -0.320 0.000 0.791 268 K CB 1.758 34.123 32.500 -0.225 0.000 1.213 268 K HN 0.545 nan 8.250 nan 0.000 0.428 269 N N 1.923 120.536 118.700 -0.146 0.000 2.467 269 N HA 0.045 4.786 4.740 0.002 0.000 0.262 269 N C -0.582 174.848 175.510 -0.133 0.000 1.234 269 N CA -0.176 52.825 53.050 -0.082 0.000 0.952 269 N CB 0.835 39.320 38.487 -0.004 0.000 1.158 269 N HN 0.418 nan 8.380 nan 0.000 0.463 270 K N 1.283 121.609 120.400 -0.124 0.000 2.349 270 K HA 0.142 4.463 4.320 0.002 0.000 0.289 270 K C -0.845 175.631 176.600 -0.206 0.000 1.064 270 K CA -0.383 55.802 56.287 -0.170 0.000 0.947 270 K CB 0.239 32.653 32.500 -0.144 0.000 1.007 270 K HN 0.185 nan 8.250 nan 0.000 0.478 271 V N 8.346 128.101 119.914 -0.264 0.000 2.446 271 V HA 0.096 4.217 4.120 0.002 0.000 0.276 271 V C -1.726 174.122 176.094 -0.410 0.000 1.030 271 V CA -1.408 60.727 62.300 -0.276 0.000 1.033 271 V CB 0.344 32.011 31.823 -0.259 0.000 0.993 271 V HN 0.855 nan 8.190 nan 0.000 0.477 272 P HA -0.013 nan 4.420 nan 0.000 0.267 272 P C 0.386 177.563 177.300 -0.205 0.000 1.205 272 P CA 0.060 63.012 63.100 -0.246 0.000 0.765 272 P CB 0.603 32.242 31.700 -0.101 0.000 0.828 273 W N 2.523 123.833 121.300 0.016 0.000 2.325 273 W HA -0.235 4.426 4.660 0.002 0.000 0.299 273 W C 2.052 178.591 176.519 0.033 0.000 1.215 273 W CA 1.184 58.558 57.345 0.048 0.000 1.244 273 W CB -1.032 28.494 29.460 0.111 0.000 1.140 273 W HN 0.417 nan 8.180 nan 0.000 0.523 274 N N 0.781 119.621 118.700 0.233 0.000 2.571 274 N HA -0.124 4.617 4.740 0.002 0.000 0.189 274 N C 1.429 176.969 175.510 0.050 0.000 1.154 274 N CA 0.954 54.091 53.050 0.146 0.000 0.907 274 N CB -0.730 37.824 38.487 0.111 0.000 0.977 274 N HN 0.238 nan 8.380 nan 0.000 0.449 275 R N 0.260 120.754 120.500 -0.011 0.000 2.112 275 R HA 0.225 4.566 4.340 0.002 0.000 0.216 275 R C 1.519 177.730 176.300 -0.148 0.000 1.080 275 R CA 0.344 56.401 56.100 -0.071 0.000 0.996 275 R CB 0.024 30.267 30.300 -0.095 0.000 0.902 275 R HN 0.234 nan 8.270 nan 0.000 0.449 276 L N -0.248 120.818 121.223 -0.261 0.000 2.209 276 L HA 0.108 4.449 4.340 0.002 0.000 0.207 276 L C 0.015 176.380 176.870 -0.842 0.000 1.094 276 L CA 0.565 55.032 54.840 -0.621 0.000 0.790 276 L CB 0.247 41.775 42.059 -0.886 0.000 0.932 276 L HN 0.040 nan 8.230 nan 0.000 0.447 277 F N -1.239 118.756 119.950 0.074 0.000 2.710 277 F HA 0.343 4.872 4.527 0.002 0.000 0.345 277 F C -1.998 173.824 175.800 0.037 0.000 1.362 277 F CA -2.058 55.965 58.000 0.039 0.000 1.175 277 F CB 0.198 39.203 39.000 0.009 0.000 1.561 277 F HN -0.222 nan 8.300 nan 0.000 0.593 278 P HA -0.111 nan 4.420 nan 0.000 0.221 278 P C 1.344 178.699 177.300 0.092 0.000 1.150 278 P CA 1.207 64.358 63.100 0.085 0.000 0.800 278 P CB 0.266 31.994 31.700 0.045 0.000 0.787 279 N N 0.107 118.875 118.700 0.114 0.000 2.333 279 N HA -0.014 4.727 4.740 0.002 0.000 0.178 279 N C 0.799 176.365 175.510 0.092 0.000 1.018 279 N CA 0.308 53.420 53.050 0.103 0.000 0.882 279 N CB -0.911 37.653 38.487 0.128 0.000 0.984 279 N HN -0.053 nan 8.380 nan 0.000 0.434 280 A N 1.438 124.320 122.820 0.104 0.000 2.507 280 A HA 0.016 4.337 4.320 0.002 0.000 0.235 280 A C 0.198 177.788 177.584 0.011 0.000 1.070 280 A CA -0.194 51.863 52.037 0.034 0.000 0.768 280 A CB -0.043 18.951 19.000 -0.009 0.000 1.011 280 A HN 0.346 nan 8.150 nan 0.000 0.502 281 D N 1.346 121.726 120.400 -0.032 0.000 2.443 281 D HA 0.068 4.709 4.640 0.002 0.000 0.239 281 D C 1.173 177.436 176.300 -0.061 0.000 1.136 281 D CA 0.589 54.579 54.000 -0.018 0.000 0.879 281 D CB 0.928 41.741 40.800 0.021 0.000 1.195 281 D HN 0.368 nan 8.370 nan 0.000 0.443 282 S N 3.376 119.076 115.700 -0.000 0.000 2.368 282 S HA -0.159 4.312 4.470 0.002 0.000 0.225 282 S C 1.704 176.299 174.600 -0.008 0.000 1.030 282 S CA 1.018 59.225 58.200 0.012 0.000 0.999 282 S CB 0.048 63.275 63.200 0.044 0.000 0.844 282 S HN 0.549 nan 8.310 nan 0.000 0.459 283 K N 1.488 121.897 120.400 0.015 0.000 2.097 283 K HA 0.062 4.383 4.320 0.002 0.000 0.205 283 K C 2.401 178.886 176.600 -0.191 0.000 1.050 283 K CA 1.066 57.402 56.287 0.081 0.000 0.938 283 K CB -0.304 32.352 32.500 0.259 0.000 0.718 283 K HN 0.334 nan 8.250 nan 0.000 0.442 284 A N 1.424 123.893 122.820 -0.586 0.000 1.933 284 A HA -0.109 4.212 4.320 0.002 0.000 0.218 284 A C 2.056 179.300 177.584 -0.566 0.000 1.175 284 A CA 1.179 52.619 52.037 -0.996 0.000 0.628 284 A CB -0.531 17.775 19.000 -1.155 0.000 0.814 284 A HN 0.161 nan 8.150 nan 0.000 0.444 285 L N -0.987 120.027 121.223 -0.349 0.000 2.217 285 L HA -0.128 4.213 4.340 0.002 0.000 0.211 285 L C 2.198 178.935 176.870 -0.221 0.000 1.107 285 L CA 1.471 56.151 54.840 -0.267 0.000 0.783 285 L CB -0.398 41.633 42.059 -0.046 0.000 0.919 285 L HN 0.454 nan 8.230 nan 0.000 0.442 286 D N 0.171 120.500 120.400 -0.119 0.000 2.091 286 D HA -0.192 4.449 4.640 0.002 0.000 0.199 286 D C 2.052 178.295 176.300 -0.095 0.000 0.980 286 D CA 0.709 54.716 54.000 0.011 0.000 0.831 286 D CB 0.151 41.066 40.800 0.191 0.000 0.987 286 D HN 0.046 nan 8.370 nan 0.000 0.460 287 L N 0.359 121.355 121.223 -0.377 0.000 2.083 287 L HA -0.027 4.314 4.340 0.002 0.000 0.209 287 L C 2.003 178.653 176.870 -0.365 0.000 1.083 287 L CA 1.315 55.812 54.840 -0.573 0.000 0.752 287 L CB -0.869 40.659 42.059 -0.885 0.000 0.899 287 L HN 0.244 nan 8.230 nan 0.000 0.433 288 L N -0.336 120.620 121.223 -0.444 0.000 2.017 288 L HA -0.209 4.132 4.340 0.002 0.000 0.208 288 L C 2.156 178.718 176.870 -0.512 0.000 1.073 288 L CA 2.289 56.800 54.840 -0.548 0.000 0.745 288 L CB -0.973 40.619 42.059 -0.778 0.000 0.894 288 L HN 0.454 nan 8.230 nan 0.000 0.432 289 D N -0.618 119.521 120.400 -0.434 0.000 2.123 289 D HA -0.235 4.406 4.640 0.002 0.000 0.196 289 D C 2.074 178.408 176.300 0.057 0.000 0.992 289 D CA 1.578 55.535 54.000 -0.071 0.000 0.833 289 D CB 0.003 40.901 40.800 0.163 0.000 0.954 289 D HN 0.358 nan 8.370 nan 0.000 0.455 290 K N -0.843 119.562 120.400 0.008 0.000 2.288 290 K HA -0.005 4.316 4.320 0.002 0.000 0.201 290 K C 2.064 178.694 176.600 0.051 0.000 1.048 290 K CA 0.754 57.079 56.287 0.063 0.000 0.956 290 K CB 0.025 32.571 32.500 0.075 0.000 0.746 290 K HN 0.319 nan 8.250 nan 0.000 0.461 291 M N 0.056 119.634 119.600 -0.037 0.000 2.394 291 M HA 0.007 4.488 4.480 0.002 0.000 0.266 291 M C 0.866 177.162 176.300 -0.007 0.000 1.098 291 M CA 0.934 56.215 55.300 -0.030 0.000 1.149 291 M CB 0.296 32.821 32.600 -0.125 0.000 1.369 291 M HN 0.000 nan 8.290 nan 0.000 0.450 292 L N 1.072 122.248 121.223 -0.079 0.000 3.035 292 L HA 0.184 4.525 4.340 0.002 0.000 0.232 292 L C -0.304 176.761 176.870 0.325 0.000 1.341 292 L CA -0.361 54.402 54.840 -0.128 0.000 1.177 292 L CB -0.514 41.389 42.059 -0.259 0.000 1.555 292 L HN 0.022 nan 8.230 nan 0.000 0.473 293 T N -0.540 114.261 114.554 0.411 0.000 2.817 293 T HA 0.056 4.407 4.350 0.002 0.000 0.293 293 T C 0.817 175.836 174.700 0.532 0.000 0.964 293 T CA -0.296 62.059 62.100 0.425 0.000 1.085 293 T CB 1.316 70.358 68.868 0.289 0.000 0.921 293 T HN 0.201 nan 8.240 nan 0.000 0.502 294 F N 3.298 123.443 119.950 0.325 0.000 2.126 294 F HA -0.061 4.467 4.527 0.002 0.000 0.299 294 F C 1.355 177.204 175.800 0.082 0.000 1.096 294 F CA 1.060 59.170 58.000 0.183 0.000 1.255 294 F CB 0.111 39.183 39.000 0.120 0.000 0.997 294 F HN 0.512 nan 8.300 nan 0.000 0.479 295 N N 1.763 120.623 118.700 0.267 0.000 2.411 295 N HA 0.058 4.799 4.740 0.002 0.000 0.259 295 N C -1.851 173.687 175.510 0.046 0.000 1.103 295 N CA -1.374 51.761 53.050 0.141 0.000 0.954 295 N CB 1.133 39.775 38.487 0.258 0.000 1.085 295 N HN 0.025 nan 8.380 nan 0.000 0.485 296 P HA -0.149 nan 4.420 nan 0.000 0.219 296 P C 0.298 177.501 177.300 -0.161 0.000 1.146 296 P CA 1.500 64.495 63.100 -0.176 0.000 0.808 296 P CB 0.156 31.668 31.700 -0.313 0.000 0.779 297 H N -0.341 118.766 119.070 0.062 0.000 2.436 297 H HA 0.074 4.630 4.556 0.001 0.000 0.294 297 H C 1.881 177.259 175.328 0.083 0.000 1.048 297 H CA 0.922 57.011 56.048 0.067 0.000 1.353 297 H CB -0.037 29.761 29.762 0.060 0.000 1.414 297 H HN -0.004 nan 8.280 nan 0.000 0.536 298 K N 0.900 121.422 120.400 0.203 0.000 2.400 298 K HA 0.072 4.392 4.320 0.002 0.000 0.194 298 K C 0.676 177.367 176.600 0.152 0.000 1.033 298 K CA -0.019 56.370 56.287 0.170 0.000 1.021 298 K CB 0.231 32.835 32.500 0.174 0.000 0.808 298 K HN 0.145 nan 8.250 nan 0.000 0.505 299 R N 1.420 122.007 120.500 0.144 0.000 2.590 299 R HA 0.123 4.463 4.340 0.002 0.000 0.274 299 R C 0.211 176.587 176.300 0.127 0.000 1.061 299 R CA -0.075 56.114 56.100 0.147 0.000 1.081 299 R CB 0.252 30.643 30.300 0.152 0.000 0.984 299 R HN 0.041 nan 8.270 nan 0.000 0.448 300 I N 2.751 123.392 120.570 0.119 0.000 2.813 300 I HA -0.038 4.133 4.170 0.002 0.000 0.287 300 I C -0.089 176.091 176.117 0.104 0.000 1.196 300 I CA 0.488 61.851 61.300 0.104 0.000 1.421 300 I CB 0.510 38.564 38.000 0.091 0.000 1.365 300 I HN 0.680 nan 8.210 nan 0.000 0.591 301 E N 4.787 125.048 120.200 0.102 0.000 2.222 301 E HA 0.109 4.460 4.350 0.002 0.000 0.272 301 E C 0.612 177.273 176.600 0.102 0.000 0.982 301 E CA -0.586 55.882 56.400 0.114 0.000 0.842 301 E CB 2.124 31.892 29.700 0.113 0.000 1.144 301 E HN 0.566 nan 8.360 nan 0.000 0.397 302 V N 2.548 122.532 119.914 0.118 0.000 2.370 302 V HA -0.330 3.791 4.120 0.002 0.000 0.252 302 V C 1.270 177.405 176.094 0.068 0.000 1.068 302 V CA 2.421 64.764 62.300 0.072 0.000 1.061 302 V CB -0.308 31.539 31.823 0.041 0.000 0.656 302 V HN 0.622 nan 8.190 nan 0.000 0.455 303 E N -0.432 119.823 120.200 0.091 0.000 2.158 303 E HA -0.169 4.182 4.350 0.002 0.000 0.191 303 E C 2.156 178.794 176.600 0.063 0.000 0.982 303 E CA 1.152 57.612 56.400 0.100 0.000 0.823 303 E CB -0.287 29.482 29.700 0.115 0.000 0.766 303 E HN 0.741 nan 8.360 nan 0.000 0.468 304 Q N 0.306 120.140 119.800 0.057 0.000 2.137 304 Q HA 0.119 4.460 4.340 0.002 0.000 0.198 304 Q C 2.197 178.211 176.000 0.024 0.000 0.960 304 Q CA 1.050 56.875 55.803 0.037 0.000 0.847 304 Q CB -0.101 28.677 28.738 0.066 0.000 0.915 304 Q HN 0.310 nan 8.270 nan 0.000 0.448 305 A N 0.979 123.824 122.820 0.041 0.000 1.969 305 A HA -0.118 4.203 4.320 0.002 0.000 0.218 305 A C 2.020 179.618 177.584 0.024 0.000 1.169 305 A CA 0.958 53.021 52.037 0.044 0.000 0.635 305 A CB -0.498 18.518 19.000 0.027 0.000 0.810 305 A HN 0.276 nan 8.150 nan 0.000 0.445 306 L N -1.104 120.107 121.223 -0.020 0.000 2.156 306 L HA -0.094 4.247 4.340 0.002 0.000 0.208 306 L C 2.805 179.381 176.870 -0.490 0.000 1.095 306 L CA 0.874 55.687 54.840 -0.045 0.000 0.770 306 L CB -0.265 41.855 42.059 0.102 0.000 0.914 306 L HN 0.417 nan 8.230 nan 0.000 0.439 307 A N -2.062 120.374 122.820 -0.640 0.000 2.208 307 A HA -0.090 4.231 4.320 0.002 0.000 0.209 307 A C 1.044 178.444 177.584 -0.306 0.000 1.161 307 A CA 0.035 51.530 52.037 -0.904 0.000 0.782 307 A CB -0.643 18.084 19.000 -0.454 0.000 0.816 307 A HN 0.321 nan 8.150 nan 0.000 0.477 308 H N 0.467 119.422 119.070 -0.193 0.000 2.871 308 H HA 0.074 4.631 4.556 0.001 0.000 0.355 308 H C -1.742 173.578 175.328 -0.015 0.000 1.092 308 H CA -1.108 54.907 56.048 -0.055 0.000 1.420 308 H CB 0.994 30.759 29.762 0.004 0.000 1.400 308 H HN -0.017 nan 8.280 nan 0.000 0.604 309 P HA -0.205 nan 4.420 nan 0.000 0.217 309 P C 1.147 178.596 177.300 0.249 0.000 1.148 309 P CA 1.238 64.384 63.100 0.077 0.000 0.828 309 P CB -0.189 31.485 31.700 -0.044 0.000 0.783 310 Y N 0.163 120.666 120.300 0.339 0.000 2.256 310 Y HA -0.133 4.418 4.550 0.002 0.000 0.288 310 Y C 1.548 177.516 175.900 0.114 0.000 1.155 310 Y CA 1.396 59.590 58.100 0.155 0.000 1.203 310 Y CB -0.808 37.685 38.460 0.056 0.000 0.980 310 Y HN -0.110 nan 8.280 nan 0.000 0.530 311 L N 0.581 121.842 121.223 0.064 0.000 2.700 311 L HA 0.095 4.436 4.340 0.002 0.000 0.234 311 L C 1.958 178.842 176.870 0.022 0.000 1.156 311 L CA 0.341 55.195 54.840 0.023 0.000 0.946 311 L CB -0.381 41.790 42.059 0.185 0.000 1.216 311 L HN 0.215 nan 8.230 nan 0.000 0.493 312 E N 1.138 121.342 120.200 0.006 0.000 2.219 312 E HA -0.327 4.023 4.350 0.002 0.000 0.198 312 E C 1.536 178.088 176.600 -0.080 0.000 0.998 312 E CA 1.619 58.033 56.400 0.024 0.000 0.818 312 E CB -0.203 29.506 29.700 0.015 0.000 0.741 312 E HN 0.756 nan 8.360 nan 0.000 0.477 313 Q N -0.905 118.737 119.800 -0.263 0.000 2.432 313 Q HA -0.057 4.284 4.340 0.002 0.000 0.205 313 Q C 0.757 176.385 176.000 -0.620 0.000 0.945 313 Q CA 0.844 56.372 55.803 -0.458 0.000 0.924 313 Q CB -0.087 28.281 28.738 -0.617 0.000 1.016 313 Q HN 0.365 nan 8.270 nan 0.000 0.503 314 Y N -1.358 118.772 120.300 -0.283 0.000 2.581 314 Y HA 0.143 4.693 4.550 0.001 0.000 0.271 314 Y C 0.339 175.965 175.900 -0.456 0.000 1.100 314 Y CA -1.314 56.449 58.100 -0.562 0.000 1.281 314 Y CB -0.052 37.727 38.460 -1.135 0.000 1.237 314 Y HN 0.062 nan 8.280 nan 0.000 0.514 315 Y N 3.271 123.466 120.300 -0.176 0.000 2.944 315 Y HA 0.117 4.669 4.550 0.002 0.000 0.340 315 Y C -0.253 175.679 175.900 0.053 0.000 1.275 315 Y CA 0.204 58.334 58.100 0.050 0.000 1.590 315 Y CB 0.026 38.532 38.460 0.077 0.000 1.218 315 Y HN 0.181 nan 8.280 nan 0.000 0.576 316 D N 8.563 128.836 120.400 -0.213 0.000 2.491 316 D HA 0.141 4.782 4.640 0.002 0.000 0.232 316 D C -2.262 173.922 176.300 -0.193 0.000 1.334 316 D CA -1.185 52.654 54.000 -0.270 0.000 0.909 316 D CB 0.964 41.732 40.800 -0.053 0.000 1.513 316 D HN 0.301 nan 8.370 nan 0.000 0.514 317 P HA -0.158 nan 4.420 nan 0.000 0.220 317 P C 1.260 178.552 177.300 -0.014 0.000 1.144 317 P CA 0.729 63.767 63.100 -0.103 0.000 0.800 317 P CB 0.457 32.085 31.700 -0.120 0.000 0.772 318 S N -0.836 114.838 115.700 -0.043 0.000 2.496 318 S HA -0.075 4.396 4.470 0.002 0.000 0.224 318 S C 1.315 175.925 174.600 0.016 0.000 0.996 318 S CA 0.679 58.875 58.200 -0.007 0.000 0.927 318 S CB -0.691 62.495 63.200 -0.022 0.000 0.774 318 S HN -0.002 nan 8.310 nan 0.000 0.524 319 D N 0.968 121.386 120.400 0.030 0.000 2.501 319 D HA 0.174 4.815 4.640 0.002 0.000 0.226 319 D C -0.550 175.802 176.300 0.086 0.000 1.198 319 D CA -0.035 53.996 54.000 0.050 0.000 0.830 319 D CB 0.300 41.135 40.800 0.058 0.000 1.014 319 D HN 0.364 nan 8.370 nan 0.000 0.496 320 E N 1.865 122.127 120.200 0.102 0.000 2.795 320 E HA 0.231 4.582 4.350 0.002 0.000 0.226 320 E C -2.364 174.323 176.600 0.146 0.000 1.088 320 E CA -1.742 54.742 56.400 0.139 0.000 0.812 320 E CB 1.492 31.301 29.700 0.182 0.000 1.328 320 E HN 0.259 nan 8.360 nan 0.000 0.410 321 P HA 0.107 nan 4.420 nan 0.000 0.272 321 P C -0.377 177.101 177.300 0.297 0.000 1.230 321 P CA -0.257 62.958 63.100 0.192 0.000 0.788 321 P CB 0.866 32.658 31.700 0.152 0.000 0.949 322 I N -1.985 118.714 120.570 0.214 0.000 3.023 322 I HA 0.718 4.889 4.170 0.002 0.000 0.312 322 I C -0.175 175.922 176.117 -0.033 0.000 1.056 322 I CA -1.848 59.505 61.300 0.087 0.000 1.033 322 I CB 0.734 38.747 38.000 0.022 0.000 1.233 322 I HN 0.289 nan 8.210 nan 0.000 0.462 323 A N 2.105 124.669 122.820 -0.427 0.000 2.491 323 A HA 0.235 4.556 4.320 0.002 0.000 0.261 323 A C 1.216 178.708 177.584 -0.153 0.000 1.101 323 A CA 0.192 51.946 52.037 -0.471 0.000 0.772 323 A CB -0.529 18.102 19.000 -0.616 0.000 1.043 323 A HN 0.970 nan 8.150 nan 0.000 0.501 324 E N 3.098 123.269 120.200 -0.048 0.000 2.077 324 E HA -0.026 4.325 4.350 0.002 0.000 0.193 324 E C 0.709 177.276 176.600 -0.054 0.000 0.989 324 E CA 1.318 57.706 56.400 -0.020 0.000 0.800 324 E CB -0.049 29.661 29.700 0.016 0.000 0.746 324 E HN 0.647 nan 8.360 nan 0.000 0.452 325 A N 2.146 124.908 122.820 -0.096 0.000 2.536 325 A HA 0.446 4.767 4.320 0.002 0.000 0.329 325 A C -2.601 174.840 177.584 -0.238 0.000 1.321 325 A CA -1.649 50.309 52.037 -0.131 0.000 0.804 325 A CB 0.622 19.549 19.000 -0.121 0.000 1.126 325 A HN 0.024 nan 8.150 nan 0.000 0.480 326 P HA 0.324 nan 4.420 nan 0.000 0.272 326 P C -0.489 176.732 177.300 -0.132 0.000 1.223 326 P CA 0.009 63.024 63.100 -0.142 0.000 0.784 326 P CB 0.306 31.991 31.700 -0.024 0.000 0.923 327 F N 1.567 121.561 119.950 0.073 0.000 2.418 327 F HA 0.250 4.779 4.527 0.003 0.000 0.341 327 F C 1.375 177.222 175.800 0.079 0.000 1.120 327 F CA 0.500 58.539 58.000 0.064 0.000 1.232 327 F CB 0.417 39.448 39.000 0.051 0.000 1.175 327 F HN 0.054 nan 8.300 nan 0.000 0.569 328 K N 1.223 121.800 120.400 0.295 0.000 2.296 328 K HA 0.268 4.588 4.320 0.002 0.000 0.243 328 K C 0.714 177.446 176.600 0.220 0.000 1.082 328 K CA -0.785 55.646 56.287 0.240 0.000 0.929 328 K CB 0.166 32.785 32.500 0.198 0.000 1.353 328 K HN 0.464 nan 8.250 nan 0.000 0.536 329 F N 2.909 122.871 119.950 0.020 0.000 2.269 329 F HA -0.182 4.345 4.527 0.001 0.000 0.301 329 F C 1.310 177.064 175.800 -0.077 0.000 1.082 329 F CA 2.013 59.934 58.000 -0.131 0.000 1.360 329 F CB -0.282 38.462 39.000 -0.427 0.000 1.041 329 F HN 0.635 nan 8.300 nan 0.000 0.512 330 D N -0.831 119.584 120.400 0.024 0.000 2.309 330 D HA -0.253 4.388 4.640 0.002 0.000 0.212 330 D C 1.835 178.072 176.300 -0.105 0.000 0.968 330 D CA 1.012 54.987 54.000 -0.041 0.000 0.882 330 D CB -0.619 40.209 40.800 0.046 0.000 0.918 330 D HN 0.301 nan 8.370 nan 0.000 0.503 331 M N 0.065 119.607 119.600 -0.097 0.000 2.514 331 M HA 0.119 4.600 4.480 0.002 0.000 0.258 331 M C 0.861 177.024 176.300 -0.229 0.000 1.119 331 M CA 0.900 56.124 55.300 -0.126 0.000 1.111 331 M CB 0.109 32.659 32.600 -0.083 0.000 1.390 331 M HN -0.052 nan 8.290 nan 0.000 0.475 332 E N -0.600 119.387 120.200 -0.355 0.000 2.437 332 E HA 0.071 4.422 4.350 0.002 0.000 0.189 332 E C -0.256 176.061 176.600 -0.472 0.000 1.054 332 E CA -0.103 56.043 56.400 -0.423 0.000 0.874 332 E CB 0.176 29.559 29.700 -0.529 0.000 1.011 332 E HN 0.212 nan 8.360 nan 0.000 0.474 333 L N 2.019 123.003 121.223 -0.397 0.000 3.035 333 L HA 0.059 4.400 4.340 0.002 0.000 0.232 333 L C 0.570 177.332 176.870 -0.180 0.000 1.341 333 L CA 0.433 55.096 54.840 -0.296 0.000 1.177 333 L CB 0.030 41.946 42.059 -0.239 0.000 1.555 333 L HN 0.063 nan 8.230 nan 0.000 0.473 334 D N -2.863 117.436 120.400 -0.168 0.000 2.395 334 D HA -0.022 4.619 4.640 0.002 0.000 0.213 334 D C -0.010 176.237 176.300 -0.088 0.000 1.110 334 D CA -0.116 53.816 54.000 -0.113 0.000 0.835 334 D CB 0.066 40.800 40.800 -0.109 0.000 0.965 334 D HN 0.166 nan 8.370 nan 0.000 0.505 335 D N 1.613 121.955 120.400 -0.095 0.000 2.767 335 D HA 0.131 4.771 4.640 0.002 0.000 0.231 335 D C 0.331 176.595 176.300 -0.059 0.000 1.105 335 D CA 0.142 54.100 54.000 -0.070 0.000 1.024 335 D CB 0.597 41.352 40.800 -0.074 0.000 1.123 335 D HN 0.302 nan 8.370 nan 0.000 0.470 336 L N 0.338 121.531 121.223 -0.051 0.000 2.335 336 L HA 0.437 4.778 4.340 0.002 0.000 0.268 336 L C -2.183 174.667 176.870 -0.034 0.000 1.016 336 L CA -2.220 52.595 54.840 -0.042 0.000 0.805 336 L CB 0.840 42.874 42.059 -0.040 0.000 1.311 336 L HN -0.184 nan 8.230 nan 0.000 0.456 337 P HA 0.062 nan 4.420 nan 0.000 0.271 337 P C -0.246 177.039 177.300 -0.025 0.000 1.218 337 P CA -0.444 62.638 63.100 -0.031 0.000 0.780 337 P CB 0.497 32.178 31.700 -0.032 0.000 0.901 338 K N 1.723 122.108 120.400 -0.025 0.000 2.211 338 K HA -0.225 4.096 4.320 0.002 0.000 0.204 338 K C 0.866 177.463 176.600 -0.004 0.000 1.047 338 K CA 1.723 58.005 56.287 -0.007 0.000 0.935 338 K CB -0.305 32.185 32.500 -0.017 0.000 0.728 338 K HN 0.214 nan 8.250 nan 0.000 0.452 339 E N 1.267 121.448 120.200 -0.031 0.000 2.047 339 E HA -0.083 4.268 4.350 0.002 0.000 0.191 339 E C 1.946 178.516 176.600 -0.050 0.000 0.987 339 E CA 1.089 57.457 56.400 -0.053 0.000 0.799 339 E CB 0.003 29.668 29.700 -0.059 0.000 0.752 339 E HN 0.188 nan 8.360 nan 0.000 0.449 340 K N 0.315 120.694 120.400 -0.035 0.000 2.057 340 K HA -0.033 4.288 4.320 0.002 0.000 0.206 340 K C 2.150 178.744 176.600 -0.010 0.000 1.050 340 K CA 0.796 57.067 56.287 -0.027 0.000 0.935 340 K CB -0.395 32.089 32.500 -0.026 0.000 0.715 340 K HN 0.209 nan 8.250 nan 0.000 0.439 341 L N 0.768 121.993 121.223 0.003 0.000 2.131 341 L HA -0.152 4.189 4.340 0.002 0.000 0.210 341 L C 2.593 179.506 176.870 0.072 0.000 1.092 341 L CA 1.140 55.999 54.840 0.032 0.000 0.759 341 L CB -0.359 41.721 42.059 0.035 0.000 0.903 341 L HN 0.180 nan 8.230 nan 0.000 0.435 342 K N 0.382 120.811 120.400 0.047 0.000 2.097 342 K HA -0.180 4.141 4.320 0.002 0.000 0.206 342 K C 1.906 178.492 176.600 -0.024 0.000 1.049 342 K CA 1.224 57.499 56.287 -0.020 0.000 0.933 342 K CB 0.107 32.458 32.500 -0.248 0.000 0.717 342 K HN 0.346 nan 8.250 nan 0.000 0.442 343 E N 0.527 120.714 120.200 -0.022 0.000 2.106 343 E HA -0.165 4.186 4.350 0.002 0.000 0.192 343 E C 2.090 178.749 176.600 0.098 0.000 0.984 343 E CA 0.957 57.368 56.400 0.020 0.000 0.806 343 E CB -0.015 29.675 29.700 -0.016 0.000 0.750 343 E HN 0.346 nan 8.360 nan 0.000 0.458 344 L N 0.640 121.903 121.223 0.065 0.000 2.093 344 L HA -0.134 4.207 4.340 0.002 0.000 0.208 344 L C 2.454 179.372 176.870 0.079 0.000 1.085 344 L CA 0.812 55.688 54.840 0.059 0.000 0.755 344 L CB -0.271 41.805 42.059 0.028 0.000 0.904 344 L HN 0.122 nan 8.230 nan 0.000 0.435 345 I N -1.136 119.503 120.570 0.115 0.000 2.394 345 I HA -0.291 3.880 4.170 0.002 0.000 0.251 345 I C 2.392 178.600 176.117 0.151 0.000 1.136 345 I CA 1.146 62.530 61.300 0.140 0.000 1.425 345 I CB -0.180 37.964 38.000 0.240 0.000 1.079 345 I HN 0.154 nan 8.210 nan 0.000 0.425 346 F N 1.662 121.615 119.950 0.004 0.000 2.186 346 F HA -0.193 4.335 4.527 0.002 0.000 0.299 346 F C 2.483 178.275 175.800 -0.012 0.000 1.090 346 F CA 1.718 59.708 58.000 -0.017 0.000 1.307 346 F CB -0.125 38.839 39.000 -0.060 0.000 1.019 346 F HN 0.036 nan 8.300 nan 0.000 0.489 347 E N -0.156 120.083 120.200 0.066 0.000 2.046 347 E HA -0.181 4.170 4.350 0.002 0.000 0.190 347 E C 2.016 178.553 176.600 -0.104 0.000 0.982 347 E CA 1.085 57.467 56.400 -0.029 0.000 0.800 347 E CB -0.101 29.625 29.700 0.044 0.000 0.756 347 E HN 0.308 nan 8.360 nan 0.000 0.449 348 E N -0.005 120.167 120.200 -0.046 0.000 2.153 348 E HA -0.141 4.210 4.350 0.002 0.000 0.194 348 E C 2.139 178.714 176.600 -0.042 0.000 0.988 348 E CA 1.737 58.113 56.400 -0.040 0.000 0.811 348 E CB -0.186 29.519 29.700 0.008 0.000 0.746 348 E HN 0.462 nan 8.360 nan 0.000 0.466 349 T N -2.294 112.230 114.554 -0.050 0.000 3.065 349 T HA 0.299 4.650 4.350 0.002 0.000 0.252 349 T C 1.983 176.607 174.700 -0.127 0.000 1.099 349 T CA 0.607 62.722 62.100 0.025 0.000 1.063 349 T CB 0.205 69.085 68.868 0.020 0.000 0.948 349 T HN 0.083 nan 8.240 nan 0.000 0.506 350 A N 3.242 125.847 122.820 -0.359 0.000 1.948 350 A HA -0.182 4.139 4.320 0.002 0.000 0.220 350 A C 2.428 179.544 177.584 -0.781 0.000 1.177 350 A CA 1.872 53.593 52.037 -0.527 0.000 0.636 350 A CB -0.719 17.962 19.000 -0.532 0.000 0.815 350 A HN 0.763 nan 8.150 nan 0.000 0.449 351 R N -1.824 118.131 120.500 -0.908 0.000 2.293 351 R HA -0.008 4.333 4.340 0.002 0.000 0.219 351 R C 0.860 176.799 176.300 -0.601 0.000 1.091 351 R CA 1.674 57.176 56.100 -0.998 0.000 1.004 351 R CB -0.733 29.096 30.300 -0.785 0.000 0.865 351 R HN 0.413 nan 8.270 nan 0.000 0.469 352 F N 0.757 120.580 119.950 -0.211 0.000 2.727 352 F HA 0.243 4.772 4.527 0.003 0.000 0.302 352 F C 0.722 176.499 175.800 -0.038 0.000 1.097 352 F CA -0.291 57.661 58.000 -0.081 0.000 1.330 352 F CB 0.033 38.997 39.000 -0.060 0.000 1.084 352 F HN -0.064 nan 8.300 nan 0.000 0.578 353 Q N 1.603 121.445 119.800 0.071 0.000 2.364 353 Q HA 0.131 4.472 4.340 0.002 0.000 0.267 353 Q C -2.177 173.896 176.000 0.121 0.000 0.999 353 Q CA -1.726 54.129 55.803 0.088 0.000 0.886 353 Q CB 0.183 28.957 28.738 0.060 0.000 1.243 353 Q HN 0.010 nan 8.270 nan 0.000 0.415 354 P HA -0.003 nan 4.420 nan 0.000 0.262 354 P C 0.512 177.856 177.300 0.074 0.000 1.199 354 P CA 1.020 64.165 63.100 0.075 0.000 0.763 354 P CB 0.287 32.019 31.700 0.053 0.000 0.790 355 G N 2.443 111.280 108.800 0.063 0.000 2.179 355 G HA2 -0.332 3.629 3.960 0.002 0.000 0.260 355 G HA3 -0.332 3.629 3.960 0.002 0.000 0.260 355 G C 0.094 175.012 174.900 0.029 0.000 0.977 355 G CA -0.380 44.740 45.100 0.035 0.000 0.641 355 G HN 0.551 nan 8.290 nan 0.000 0.533 356 Y N 3.196 123.480 120.300 -0.027 0.000 2.802 356 Y HA 0.299 4.849 4.550 0.001 0.000 0.333 356 Y C 1.066 176.938 175.900 -0.047 0.000 1.244 356 Y CA 0.082 58.156 58.100 -0.045 0.000 1.558 356 Y CB 0.425 38.843 38.460 -0.070 0.000 1.233 356 Y HN 0.156 nan 8.280 nan 0.000 0.547 357 R N 5.311 125.525 120.500 -0.477 0.000 2.216 357 R HA 0.341 4.682 4.340 0.002 0.000 0.332 357 R C -0.009 176.157 176.300 -0.224 0.000 1.056 357 R CA 0.119 56.056 56.100 -0.271 0.000 0.901 357 R CB 0.789 30.939 30.300 -0.250 0.000 1.039 357 R HN 0.922 nan 8.270 nan 0.000 0.456 358 S N 0.000 115.688 115.700 -0.019 0.000 2.498 358 S HA 0.000 4.471 4.470 0.002 0.000 0.327 358 S CA 0.000 58.230 58.200 0.051 0.000 1.107 358 S CB 0.000 63.225 63.200 0.042 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517