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 3d2f_1_B DATA FIRST_RESID 4 DATA SEQUENCE AAAIGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVALNP QNTVFDAKRL IGRKFGDPVV QSDMKHWPFQ VINDGDKPKV DATA SEQUENCE QVSYKGETKA FYPEEISSMV LTKMKEIAEA YLGYPVTNAV ITVPAYFNDS DATA SEQUENCE QRQATKDAGV IAGLNVLRII NEPTAAAIAY GLDRTGKGER NVLIFDLGGG DATA SEQUENCE TFDVSILTID DGIFEVKATA GDTHLGGEDF DNRLVNHFVE EFKRKHKKDI DATA SEQUENCE SQNKRAVRRL RTACERAKRT LSSSTQASLE IDSLFEGIDF YTSITRARFE DATA SEQUENCE ELCSDLFRST LEPVEKALRD AKLDKAQIHD LVLVGGSTRI PKVQKLLQDF DATA SEQUENCE FNGRDLNKSI NPDEAVAYGA AVQAAILMG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.608 177.584 0.040 0.000 1.274 4 A CA 0.000 51.925 52.037 -0.186 0.000 0.836 4 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 5 A N 1.375 124.306 122.820 0.186 0.000 2.351 5 A HA 0.829 5.149 4.320 -0.000 0.000 0.257 5 A C 0.753 178.411 177.584 0.123 0.000 1.087 5 A CA 0.318 52.443 52.037 0.147 0.000 0.798 5 A CB 0.425 19.519 19.000 0.157 0.000 1.033 5 A HN 2.490 nan 8.150 nan 0.000 0.488 6 A N 0.851 123.720 122.820 0.082 0.000 2.293 6 A HA 0.661 4.981 4.320 -0.000 0.000 0.302 6 A C 0.179 177.796 177.584 0.054 0.000 1.119 6 A CA -0.428 51.645 52.037 0.059 0.000 0.823 6 A CB 0.074 19.095 19.000 0.035 0.000 1.097 6 A HN 1.325 nan 8.150 nan 0.000 0.491 7 I N -1.169 119.424 120.570 0.038 0.000 2.750 7 I HA 0.848 5.018 4.170 -0.000 0.000 0.308 7 I C 0.240 176.362 176.117 0.009 0.000 1.016 7 I CA -0.977 60.338 61.300 0.025 0.000 1.098 7 I CB 2.217 40.230 38.000 0.021 0.000 1.279 7 I HN 0.570 nan 8.210 nan 0.000 0.454 8 G N 4.979 113.778 108.800 -0.001 0.000 2.417 8 G HA2 0.696 4.656 3.960 -0.000 0.000 0.320 8 G HA3 0.696 4.656 3.960 -0.000 0.000 0.320 8 G C -0.903 173.995 174.900 -0.004 0.000 1.204 8 G CA -0.659 44.436 45.100 -0.008 0.000 0.923 8 G HN 0.598 nan 8.290 nan 0.000 0.466 9 I N 2.060 122.626 120.570 -0.005 0.000 2.382 9 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 9 I C -0.845 175.265 176.117 -0.012 0.000 1.002 9 I CA -0.834 60.465 61.300 -0.002 0.000 1.135 9 I CB 2.115 40.114 38.000 -0.001 0.000 1.288 9 I HN 0.336 nan 8.210 nan 0.000 0.448 10 D N 7.702 128.101 120.400 -0.003 0.000 2.359 10 D HA 0.099 4.739 4.640 -0.000 0.000 0.250 10 D C -0.400 175.873 176.300 -0.045 0.000 1.264 10 D CA 0.060 54.044 54.000 -0.027 0.000 0.911 10 D CB 0.819 41.620 40.800 0.002 0.000 1.056 10 D HN 0.414 nan 8.370 nan 0.000 0.499 11 L N 4.673 125.859 121.223 -0.063 0.000 2.356 11 L HA 0.404 4.744 4.340 -0.000 0.000 0.282 11 L C 0.698 177.507 176.870 -0.101 0.000 1.132 11 L CA -0.482 54.324 54.840 -0.057 0.000 0.923 11 L CB 0.110 42.151 42.059 -0.030 0.000 1.278 11 L HN 0.405 nan 8.230 nan 0.000 0.436 12 G N 0.789 109.497 108.800 -0.153 0.000 2.476 12 G HA2 0.149 4.109 3.960 -0.000 0.000 0.286 12 G HA3 0.149 4.109 3.960 -0.000 0.000 0.286 12 G C 0.918 175.752 174.900 -0.110 0.000 1.177 12 G CA 0.112 45.068 45.100 -0.239 0.000 0.870 12 G HN 0.563 nan 8.290 nan 0.000 0.528 13 T N -1.345 113.170 114.554 -0.066 0.000 2.746 13 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 13 T C 2.326 177.087 174.700 0.102 0.000 1.039 13 T CA 3.057 65.188 62.100 0.051 0.000 1.142 13 T CB -0.400 68.534 68.868 0.110 0.000 0.866 13 T HN 0.684 nan 8.240 nan 0.000 0.444 14 T N -1.680 112.926 114.554 0.087 0.000 3.056 14 T HA 0.262 4.612 4.350 -0.000 0.000 0.241 14 T C 0.562 175.423 174.700 0.268 0.000 1.006 14 T CA 0.001 62.240 62.100 0.232 0.000 1.115 14 T CB -0.256 68.769 68.868 0.262 0.000 0.939 14 T HN 0.670 nan 8.240 nan 0.000 0.462 15 Y N 0.579 120.955 120.300 0.126 0.000 2.576 15 Y HA 0.846 5.396 4.550 -0.000 0.000 0.346 15 Y C -0.936 174.998 175.900 0.057 0.000 1.018 15 Y CA -1.392 56.756 58.100 0.080 0.000 1.050 15 Y CB 1.749 40.234 38.460 0.042 0.000 1.280 15 Y HN -0.038 nan 8.280 nan 0.000 0.474 16 S N 1.188 117.036 115.700 0.247 0.000 2.638 16 S HA 0.712 5.182 4.470 -0.000 0.000 0.302 16 S C -1.586 173.160 174.600 0.244 0.000 1.096 16 S CA -0.676 57.609 58.200 0.141 0.000 0.953 16 S CB 1.729 64.966 63.200 0.061 0.000 1.107 16 S HN 0.939 nan 8.310 nan 0.000 0.503 17 C N 1.998 121.390 119.300 0.154 0.000 2.782 17 C HA 0.801 5.261 4.460 -0.000 0.000 0.328 17 C C -0.902 174.122 174.990 0.055 0.000 1.145 17 C CA -0.292 58.802 59.018 0.127 0.000 1.358 17 C CB 0.517 28.375 27.740 0.197 0.000 1.841 17 C HN 0.744 nan 8.230 nan 0.000 0.477 18 V N 5.640 125.565 119.914 0.019 0.000 2.604 18 V HA 0.982 5.102 4.120 -0.000 0.000 0.305 18 V C 0.182 176.255 176.094 -0.036 0.000 1.043 18 V CA 0.783 63.079 62.300 -0.005 0.000 0.888 18 V CB 1.782 33.599 31.823 -0.010 0.000 0.995 18 V HN 1.267 nan 8.190 nan 0.000 0.429 19 G N 3.382 112.159 108.800 -0.037 0.000 2.658 19 G HA2 0.718 4.678 3.960 -0.000 0.000 0.292 19 G HA3 0.718 4.678 3.960 -0.000 0.000 0.292 19 G C -1.775 173.096 174.900 -0.049 0.000 1.320 19 G CA -0.523 44.535 45.100 -0.071 0.000 0.933 19 G HN 1.200 nan 8.290 nan 0.000 0.476 20 V N 0.252 120.131 119.914 -0.057 0.000 2.808 20 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 20 V C -1.650 174.444 176.094 -0.000 0.000 1.099 20 V CA -1.019 61.282 62.300 0.000 0.000 0.920 20 V CB 1.749 33.591 31.823 0.031 0.000 1.014 20 V HN 0.736 nan 8.190 nan 0.000 0.425 21 F N 6.945 126.828 119.950 -0.112 0.000 2.444 21 F HA 0.623 5.150 4.527 -0.000 0.000 0.360 21 F C 0.207 175.944 175.800 -0.105 0.000 1.106 21 F CA 0.288 58.214 58.000 -0.124 0.000 1.170 21 F CB 0.687 39.624 39.000 -0.104 0.000 1.113 21 F HN 0.663 nan 8.300 nan 0.000 0.521 22 Q N 5.001 124.481 119.800 -0.533 0.000 2.309 22 Q HA 0.313 4.653 4.340 -0.000 0.000 0.273 22 Q C -0.984 174.647 176.000 -0.615 0.000 1.040 22 Q CA -1.023 54.458 55.803 -0.538 0.000 0.834 22 Q CB 1.452 29.899 28.738 -0.485 0.000 1.345 22 Q HN 0.697 nan 8.270 nan 0.000 0.414 23 H N 1.458 120.379 119.070 -0.248 0.000 2.677 23 H HA -0.207 4.349 4.556 -0.000 0.000 0.321 23 H C 1.044 176.196 175.328 -0.293 0.000 1.171 23 H CA 1.630 57.559 56.048 -0.197 0.000 1.139 23 H CB -1.822 27.870 29.762 -0.117 0.000 1.515 23 H HN 1.441 nan 8.280 nan 0.000 0.423 24 G N -0.865 107.699 108.800 -0.395 0.000 2.162 24 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 24 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 24 G C 0.292 174.873 174.900 -0.533 0.000 0.976 24 G CA 0.893 45.789 45.100 -0.340 0.000 0.655 24 G HN 0.675 nan 8.290 nan 0.000 0.533 25 K N -1.100 118.749 120.400 -0.919 0.000 2.536 25 K HA 0.566 4.886 4.320 -0.000 0.000 0.269 25 K C -0.411 175.874 176.600 -0.526 0.000 0.965 25 K CA -0.916 55.079 56.287 -0.487 0.000 0.860 25 K CB 2.725 35.114 32.500 -0.184 0.000 1.423 25 K HN 0.038 nan 8.250 nan 0.000 0.438 26 V N 2.142 121.878 119.914 -0.297 0.000 2.455 26 V HA 0.126 4.246 4.120 -0.000 0.000 0.273 26 V C -0.159 175.777 176.094 -0.263 0.000 1.045 26 V CA -0.142 61.937 62.300 -0.368 0.000 0.976 26 V CB 0.960 32.226 31.823 -0.929 0.000 0.993 26 V HN 0.648 nan 8.190 nan 0.000 0.475 27 E N 5.373 125.451 120.200 -0.203 0.000 2.109 27 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 27 E C -0.652 175.832 176.600 -0.195 0.000 0.954 27 E CA -0.517 55.778 56.400 -0.175 0.000 0.779 27 E CB 0.750 30.356 29.700 -0.156 0.000 1.093 27 E HN 0.457 nan 8.360 nan 0.000 0.401 28 I N 5.911 126.388 120.570 -0.155 0.000 2.496 28 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 28 I C 0.294 176.274 176.117 -0.228 0.000 1.080 28 I CA -0.282 60.936 61.300 -0.136 0.000 1.404 28 I CB 0.443 38.411 38.000 -0.052 0.000 1.403 28 I HN 0.619 nan 8.210 nan 0.000 0.539 29 I N 5.415 125.842 120.570 -0.240 0.000 2.321 29 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 29 I C 0.632 176.634 176.117 -0.191 0.000 0.998 29 I CA -0.563 60.535 61.300 -0.336 0.000 1.227 29 I CB 1.489 39.286 38.000 -0.339 0.000 1.368 29 I HN 0.612 nan 8.210 nan 0.000 0.466 30 A N 5.512 128.223 122.820 -0.182 0.000 2.425 30 A HA 0.330 4.650 4.320 -0.000 0.000 0.249 30 A C 0.212 177.752 177.584 -0.074 0.000 1.084 30 A CA -0.518 51.456 52.037 -0.105 0.000 0.781 30 A CB 0.103 19.050 19.000 -0.088 0.000 1.019 30 A HN 0.853 nan 8.150 nan 0.000 0.490 31 N N 0.792 119.461 118.700 -0.053 0.000 2.322 31 N HA 0.094 4.834 4.740 -0.000 0.000 0.270 31 N C 0.218 175.711 175.510 -0.028 0.000 1.286 31 N CA 0.205 53.234 53.050 -0.035 0.000 0.948 31 N CB 0.076 38.544 38.487 -0.031 0.000 1.164 31 N HN 0.590 nan 8.380 nan 0.000 0.551 32 D N -2.495 117.892 120.400 -0.021 0.000 2.363 32 D HA -0.099 4.541 4.640 -0.000 0.000 0.220 32 D C 0.701 176.988 176.300 -0.021 0.000 0.994 32 D CA 0.826 54.816 54.000 -0.016 0.000 0.890 32 D CB -0.188 40.605 40.800 -0.012 0.000 0.906 32 D HN 0.425 nan 8.370 nan 0.000 0.530 33 Q N -0.196 119.587 119.800 -0.028 0.000 2.360 33 Q HA 0.236 4.576 4.340 -0.000 0.000 0.202 33 Q C 1.462 177.441 176.000 -0.035 0.000 0.915 33 Q CA 0.719 56.502 55.803 -0.032 0.000 0.943 33 Q CB 0.613 29.328 28.738 -0.039 0.000 1.064 33 Q HN 0.507 nan 8.270 nan 0.000 0.511 34 G N 1.516 110.295 108.800 -0.036 0.000 2.141 34 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 34 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 34 G C -0.073 174.796 174.900 -0.052 0.000 0.982 34 G CA -0.197 44.878 45.100 -0.040 0.000 0.662 34 G HN 0.240 nan 8.290 nan 0.000 0.527 35 N N -0.071 118.596 118.700 -0.056 0.000 2.456 35 N HA 0.423 5.163 4.740 -0.000 0.000 0.288 35 N C 1.262 176.729 175.510 -0.070 0.000 1.059 35 N CA -0.449 52.560 53.050 -0.067 0.000 0.946 35 N CB 1.043 39.489 38.487 -0.069 0.000 1.150 35 N HN 0.315 nan 8.380 nan 0.000 0.479 36 R N -0.366 120.085 120.500 -0.082 0.000 2.275 36 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 36 R C 0.512 176.768 176.300 -0.072 0.000 0.989 36 R CA 0.550 56.601 56.100 -0.081 0.000 1.016 36 R CB 0.125 30.376 30.300 -0.082 0.000 0.918 36 R HN 0.631 nan 8.270 nan 0.000 0.473 37 T N -2.598 111.899 114.554 -0.095 0.000 2.916 37 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 37 T C -0.310 174.382 174.700 -0.013 0.000 1.055 37 T CA -0.716 61.352 62.100 -0.053 0.000 1.009 37 T CB 2.739 71.436 68.868 -0.285 0.000 1.118 37 T HN -0.240 nan 8.240 nan 0.000 0.497 38 T N 3.560 118.158 114.554 0.074 0.000 2.841 38 T HA 0.554 4.904 4.350 -0.000 0.000 0.285 38 T C -2.858 171.909 174.700 0.110 0.000 0.991 38 T CA -1.182 60.949 62.100 0.052 0.000 0.966 38 T CB 1.608 70.498 68.868 0.036 0.000 0.962 38 T HN 0.447 nan 8.240 nan 0.000 0.438 39 P HA 0.116 nan 4.420 nan 0.000 0.264 39 P C -0.195 177.240 177.300 0.225 0.000 1.193 39 P CA -0.078 63.089 63.100 0.112 0.000 0.763 39 P CB 0.308 31.911 31.700 -0.162 0.000 0.810 40 S N 2.471 118.365 115.700 0.324 0.000 3.811 40 S HA 0.159 4.629 4.470 -0.000 0.000 0.205 40 S C -0.404 174.337 174.600 0.234 0.000 1.445 40 S CA 0.184 58.511 58.200 0.211 0.000 1.097 40 S CB -1.241 62.033 63.200 0.124 0.000 1.350 40 S HN 0.313 nan 8.310 nan 0.000 0.471 41 Y N -0.020 120.273 120.300 -0.012 0.000 2.446 41 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 41 Y C -0.101 175.728 175.900 -0.119 0.000 0.984 41 Y CA -1.283 56.802 58.100 -0.025 0.000 1.058 41 Y CB 1.621 40.072 38.460 -0.015 0.000 1.220 41 Y HN -0.024 nan 8.280 nan 0.000 0.455 42 V N 2.601 122.461 119.914 -0.090 0.000 2.524 42 V HA 0.787 4.907 4.120 -0.000 0.000 0.297 42 V C -0.587 175.270 176.094 -0.396 0.000 1.035 42 V CA -1.013 61.102 62.300 -0.309 0.000 0.867 42 V CB 1.364 32.934 31.823 -0.422 0.000 1.004 42 V HN 0.867 nan 8.190 nan 0.000 0.426 43 A N 4.694 127.245 122.820 -0.447 0.000 2.324 43 A HA 0.974 5.294 4.320 -0.000 0.000 0.330 43 A C -1.182 176.015 177.584 -0.645 0.000 1.165 43 A CA -0.354 51.481 52.037 -0.336 0.000 0.813 43 A CB 0.882 19.817 19.000 -0.108 0.000 1.197 43 A HN 0.620 nan 8.150 nan 0.000 0.484 44 F N 0.805 120.683 119.950 -0.120 0.000 2.495 44 F HA 0.647 5.174 4.527 -0.000 0.000 0.327 44 F C 0.941 176.788 175.800 0.077 0.000 1.103 44 F CA -0.079 57.862 58.000 -0.098 0.000 0.949 44 F CB 2.624 41.505 39.000 -0.199 0.000 1.142 44 F HN 0.734 nan 8.300 nan 0.000 0.457 45 T N -2.495 112.249 114.554 0.316 0.000 2.742 45 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 45 T C 0.721 175.573 174.700 0.253 0.000 1.025 45 T CA 0.036 62.274 62.100 0.231 0.000 1.020 45 T CB 0.862 69.810 68.868 0.134 0.000 1.317 45 T HN 0.507 nan 8.240 nan 0.000 0.538 46 D N -0.348 120.143 120.400 0.152 0.000 2.218 46 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 46 D C 1.981 178.325 176.300 0.074 0.000 0.976 46 D CA 2.337 56.398 54.000 0.101 0.000 0.853 46 D CB -0.907 39.933 40.800 0.067 0.000 0.939 46 D HN 0.853 nan 8.370 nan 0.000 0.481 47 T N -3.387 111.223 114.554 0.094 0.000 3.056 47 T HA 0.228 4.578 4.350 -0.000 0.000 0.243 47 T C 0.803 175.568 174.700 0.107 0.000 0.995 47 T CA 0.583 62.722 62.100 0.066 0.000 1.091 47 T CB 0.245 69.142 68.868 0.048 0.000 0.990 47 T HN 0.678 nan 8.240 nan 0.000 0.464 48 E N 0.271 120.574 120.200 0.171 0.000 2.433 48 E HA 0.581 4.931 4.350 -0.000 0.000 0.273 48 E C -1.254 175.486 176.600 0.232 0.000 0.950 48 E CA -1.303 55.212 56.400 0.191 0.000 0.796 48 E CB 2.076 31.827 29.700 0.084 0.000 1.330 48 E HN 0.131 nan 8.360 nan 0.000 0.455 49 R N 1.283 121.844 120.500 0.102 0.000 2.393 49 R HA 0.478 4.818 4.340 -0.000 0.000 0.310 49 R C -1.108 175.061 176.300 -0.218 0.000 0.968 49 R CA -0.546 55.425 56.100 -0.214 0.000 0.867 49 R CB 0.859 30.980 30.300 -0.299 0.000 1.124 49 R HN 0.525 nan 8.270 nan 0.000 0.450 50 L N 5.894 126.937 121.223 -0.301 0.000 2.346 50 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 50 L C -0.514 176.220 176.870 -0.227 0.000 1.006 50 L CA -0.831 53.893 54.840 -0.193 0.000 0.817 50 L CB 2.003 43.987 42.059 -0.125 0.000 1.272 50 L HN 0.538 nan 8.230 nan 0.000 0.421 51 I N 1.560 122.042 120.570 -0.147 0.000 2.582 51 I HA 0.714 4.884 4.170 -0.000 0.000 0.292 51 I C 0.655 176.735 176.117 -0.061 0.000 1.066 51 I CA -0.363 60.865 61.300 -0.120 0.000 1.053 51 I CB 1.888 39.815 38.000 -0.121 0.000 1.241 51 I HN 0.828 nan 8.210 nan 0.000 0.421 52 G N 4.701 113.488 108.800 -0.021 0.000 2.520 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 52 G C 0.417 175.285 174.900 -0.054 0.000 1.161 52 G CA 0.320 45.412 45.100 -0.014 0.000 0.946 52 G HN 0.557 nan 8.290 nan 0.000 0.565 53 D N 0.892 121.252 120.400 -0.068 0.000 2.117 53 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 53 D C 2.859 179.105 176.300 -0.090 0.000 0.987 53 D CA 2.275 56.218 54.000 -0.095 0.000 0.829 53 D CB -0.696 40.059 40.800 -0.076 0.000 0.961 53 D HN 0.793 nan 8.370 nan 0.000 0.460 54 A N 1.372 124.153 122.820 -0.066 0.000 1.908 54 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 54 A C 2.368 179.920 177.584 -0.054 0.000 1.181 54 A CA 2.524 54.528 52.037 -0.055 0.000 0.627 54 A CB -0.758 18.213 19.000 -0.049 0.000 0.818 54 A HN 0.257 nan 8.150 nan 0.000 0.445 55 A N -0.373 122.415 122.820 -0.053 0.000 1.865 55 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 55 A C 2.166 179.749 177.584 -0.001 0.000 1.191 55 A CA 2.112 54.139 52.037 -0.017 0.000 0.623 55 A CB -0.515 18.493 19.000 0.013 0.000 0.826 55 A HN 0.546 nan 8.150 nan 0.000 0.444 56 K N -0.581 119.741 120.400 -0.131 0.000 2.147 56 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 56 K C 1.606 178.099 176.600 -0.179 0.000 1.049 56 K CA 1.369 57.457 56.287 -0.333 0.000 0.936 56 K CB -0.177 31.905 32.500 -0.697 0.000 0.722 56 K HN 0.419 nan 8.250 nan 0.000 0.446 57 N N 1.358 119.987 118.700 -0.118 0.000 2.205 57 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 57 N C 1.263 176.751 175.510 -0.035 0.000 1.015 57 N CA 1.380 54.385 53.050 -0.074 0.000 0.862 57 N CB -0.088 38.364 38.487 -0.058 0.000 0.986 57 N HN 0.454 nan 8.380 nan 0.000 0.429 58 Q N -0.282 119.510 119.800 -0.013 0.000 2.220 58 Q HA 0.252 4.592 4.340 -0.000 0.000 0.205 58 Q C 1.370 177.399 176.000 0.049 0.000 0.865 58 Q CA -0.014 55.799 55.803 0.017 0.000 0.960 58 Q CB -0.138 28.611 28.738 0.020 0.000 1.097 58 Q HN 0.009 nan 8.270 nan 0.000 0.493 59 V N 0.727 120.676 119.914 0.059 0.000 2.287 59 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 59 V C 2.122 178.283 176.094 0.111 0.000 1.053 59 V CA 2.279 64.651 62.300 0.119 0.000 1.027 59 V CB -0.731 31.186 31.823 0.157 0.000 0.646 59 V HN 0.568 nan 8.190 nan 0.000 0.447 60 A N -0.495 122.370 122.820 0.074 0.000 2.024 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 60 A C 1.918 179.547 177.584 0.074 0.000 1.164 60 A CA 2.189 54.269 52.037 0.072 0.000 0.643 60 A CB -0.488 18.540 19.000 0.046 0.000 0.806 60 A HN 0.650 nan 8.150 nan 0.000 0.451 61 L N -1.707 119.557 121.223 0.069 0.000 2.616 61 L HA 0.266 4.606 4.340 -0.000 0.000 0.229 61 L C 0.873 177.791 176.870 0.079 0.000 1.110 61 L CA 0.367 55.246 54.840 0.064 0.000 0.884 61 L CB 0.046 42.134 42.059 0.049 0.000 1.115 61 L HN 0.332 nan 8.230 nan 0.000 0.481 62 N N -0.379 118.380 118.700 0.098 0.000 2.646 62 N HA 0.155 4.895 4.740 -0.000 0.000 0.296 62 N C -1.996 173.607 175.510 0.155 0.000 1.886 62 N CA -1.230 51.890 53.050 0.117 0.000 0.855 62 N CB 0.663 39.214 38.487 0.106 0.000 1.336 62 N HN -0.166 nan 8.380 nan 0.000 0.496 63 P HA -0.110 nan 4.420 nan 0.000 0.221 63 P C 0.803 178.266 177.300 0.271 0.000 1.150 63 P CA 1.109 64.345 63.100 0.227 0.000 0.800 63 P CB 0.515 32.333 31.700 0.197 0.000 0.787 64 Q N -0.676 119.253 119.800 0.216 0.000 2.311 64 Q HA 0.028 4.368 4.340 -0.000 0.000 0.203 64 Q C 1.148 177.289 176.000 0.235 0.000 0.954 64 Q CA 0.722 56.661 55.803 0.227 0.000 0.885 64 Q CB -0.143 28.693 28.738 0.164 0.000 0.963 64 Q HN 0.328 nan 8.270 nan 0.000 0.471 65 N N 0.022 118.846 118.700 0.206 0.000 2.214 65 N HA 0.053 4.793 4.740 -0.000 0.000 0.214 65 N C -0.660 174.972 175.510 0.203 0.000 1.132 65 N CA 0.276 53.450 53.050 0.206 0.000 0.856 65 N CB 1.277 39.893 38.487 0.215 0.000 1.020 65 N HN -0.041 nan 8.380 nan 0.000 0.509 66 T N 1.231 115.893 114.554 0.181 0.000 2.770 66 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 66 T C 0.225 174.944 174.700 0.032 0.000 0.997 66 T CA -0.369 61.815 62.100 0.140 0.000 0.949 66 T CB 2.044 71.050 68.868 0.229 0.000 0.941 66 T HN -0.266 nan 8.240 nan 0.000 0.457 67 V N 5.765 125.540 119.914 -0.231 0.000 2.481 67 V HA 0.762 4.882 4.120 -0.000 0.000 0.286 67 V C -0.303 175.480 176.094 -0.519 0.000 1.042 67 V CA -0.691 61.164 62.300 -0.741 0.000 0.928 67 V CB 0.403 31.754 31.823 -0.786 0.000 0.986 67 V HN 0.871 nan 8.190 nan 0.000 0.462 68 F N 0.499 119.989 119.950 -0.768 0.000 2.715 68 F HA 0.720 5.247 4.527 -0.000 0.000 0.318 68 F C 0.082 175.613 175.800 -0.447 0.000 1.141 68 F CA -1.218 56.359 58.000 -0.704 0.000 0.950 68 F CB 1.245 39.550 39.000 -1.158 0.000 1.374 68 F HN 0.402 nan 8.300 nan 0.000 0.477 69 D N -0.161 120.173 120.400 -0.111 0.000 3.012 69 D HA -0.207 4.433 4.640 -0.000 0.000 0.222 69 D C 1.326 177.524 176.300 -0.171 0.000 1.167 69 D CA 1.073 55.048 54.000 -0.042 0.000 0.854 69 D CB -1.205 39.646 40.800 0.085 0.000 1.107 69 D HN 0.917 nan 8.370 nan 0.000 0.421 70 A N 0.109 122.794 122.820 -0.226 0.000 2.070 70 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 70 A C 2.075 179.661 177.584 0.003 0.000 1.159 70 A CA 2.083 54.020 52.037 -0.166 0.000 0.656 70 A CB -0.294 18.607 19.000 -0.165 0.000 0.800 70 A HN 0.353 nan 8.150 nan 0.000 0.453 71 K N -0.087 120.353 120.400 0.067 0.000 2.103 71 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 71 K C 2.089 178.844 176.600 0.258 0.000 1.048 71 K CA 1.543 57.940 56.287 0.183 0.000 0.930 71 K CB -0.159 32.446 32.500 0.174 0.000 0.716 71 K HN 0.508 nan 8.250 nan 0.000 0.444 72 R N -0.034 120.620 120.500 0.256 0.000 2.189 72 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 72 R C 2.055 178.516 176.300 0.268 0.000 1.092 72 R CA 0.905 57.198 56.100 0.321 0.000 0.989 72 R CB -0.057 30.526 30.300 0.471 0.000 0.876 72 R HN 0.241 nan 8.270 nan 0.000 0.457 73 L N 0.196 121.543 121.223 0.206 0.000 2.416 73 L HA 0.172 4.512 4.340 -0.000 0.000 0.216 73 L C 1.140 178.058 176.870 0.079 0.000 1.098 73 L CA -0.202 54.734 54.840 0.161 0.000 0.840 73 L CB 0.215 42.358 42.059 0.140 0.000 0.981 73 L HN 0.099 nan 8.230 nan 0.000 0.462 74 I N 1.085 121.685 120.570 0.049 0.000 2.668 74 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 74 I C 1.330 177.383 176.117 -0.106 0.000 1.168 74 I CA 1.016 62.316 61.300 0.000 0.000 1.424 74 I CB 0.455 38.479 38.000 0.040 0.000 1.377 74 I HN 0.407 nan 8.210 nan 0.000 0.560 75 G N 5.830 114.589 108.800 -0.070 0.000 2.184 75 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 75 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 75 G C 0.471 175.322 174.900 -0.082 0.000 0.975 75 G CA -0.069 44.967 45.100 -0.106 0.000 0.642 75 G HN 0.616 nan 8.290 nan 0.000 0.536 76 R N -0.174 120.304 120.500 -0.035 0.000 2.573 76 R HA 0.550 4.890 4.340 -0.000 0.000 0.272 76 R C 0.038 176.368 176.300 0.049 0.000 1.009 76 R CA -0.838 55.261 56.100 -0.001 0.000 1.059 76 R CB 0.641 30.952 30.300 0.019 0.000 1.112 76 R HN -0.052 nan 8.270 nan 0.000 0.517 77 K N 1.436 121.866 120.400 0.051 0.000 2.118 77 K HA 0.071 4.391 4.320 -0.000 0.000 0.264 77 K C 0.792 177.472 176.600 0.132 0.000 1.000 77 K CA -0.195 56.149 56.287 0.094 0.000 0.929 77 K CB 0.446 32.986 32.500 0.068 0.000 1.021 77 K HN 0.452 nan 8.250 nan 0.000 0.463 78 F N 1.424 121.400 119.950 0.043 0.000 2.126 78 F HA -0.123 4.404 4.527 0.000 0.000 0.299 78 F C 1.734 177.551 175.800 0.028 0.000 1.096 78 F CA 2.272 60.300 58.000 0.046 0.000 1.255 78 F CB -0.219 38.807 39.000 0.044 0.000 0.997 78 F HN 0.706 nan 8.300 nan 0.000 0.479 79 G N -0.501 108.354 108.800 0.091 0.000 2.776 79 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.209 79 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.209 79 G C 0.176 175.042 174.900 -0.057 0.000 1.145 79 G CA 0.102 45.198 45.100 -0.007 0.000 0.791 79 G HN 0.253 nan 8.290 nan 0.000 0.530 80 D N 1.198 121.564 120.400 -0.055 0.000 2.434 80 D HA 0.039 4.679 4.640 -0.000 0.000 0.252 80 D C -0.746 175.497 176.300 -0.095 0.000 1.185 80 D CA -1.724 52.245 54.000 -0.053 0.000 0.886 80 D CB 1.791 42.575 40.800 -0.028 0.000 1.148 80 D HN 0.090 nan 8.370 nan 0.000 0.483 81 P HA -0.165 nan 4.420 nan 0.000 0.218 81 P C 1.615 178.853 177.300 -0.105 0.000 1.146 81 P CA 0.510 63.554 63.100 -0.094 0.000 0.813 81 P CB 0.402 32.062 31.700 -0.066 0.000 0.778 82 V N 0.169 120.035 119.914 -0.081 0.000 2.295 82 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 82 V C 2.829 178.862 176.094 -0.101 0.000 1.049 82 V CA 1.712 63.968 62.300 -0.072 0.000 1.024 82 V CB -1.204 30.604 31.823 -0.026 0.000 0.648 82 V HN -0.044 nan 8.190 nan 0.000 0.447 83 V N -0.322 119.538 119.914 -0.090 0.000 2.255 83 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 83 V C 2.646 178.599 176.094 -0.235 0.000 1.051 83 V CA 1.986 64.223 62.300 -0.105 0.000 1.018 83 V CB -0.739 31.022 31.823 -0.104 0.000 0.641 83 V HN 0.525 nan 8.190 nan 0.000 0.445 84 Q N -0.470 119.158 119.800 -0.287 0.000 2.096 84 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 84 Q C 2.563 178.397 176.000 -0.276 0.000 0.982 84 Q CA 2.075 57.692 55.803 -0.309 0.000 0.850 84 Q CB -0.814 27.765 28.738 -0.266 0.000 0.901 84 Q HN 0.630 nan 8.270 nan 0.000 0.422 85 S N 0.764 116.319 115.700 -0.241 0.000 2.348 85 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 85 S C 1.432 175.818 174.600 -0.357 0.000 1.033 85 S CA 1.319 59.374 58.200 -0.242 0.000 1.010 85 S CB -0.082 63.026 63.200 -0.153 0.000 0.891 85 S HN 0.243 nan 8.310 nan 0.000 0.442 86 D N 0.912 121.067 120.400 -0.409 0.000 2.149 86 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 86 D C 1.951 177.545 176.300 -1.177 0.000 0.990 86 D CA 1.028 54.589 54.000 -0.732 0.000 0.839 86 D CB -0.363 39.919 40.800 -0.863 0.000 0.948 86 D HN 0.442 nan 8.370 nan 0.000 0.460 87 M N 0.267 119.382 119.600 -0.809 0.000 2.144 87 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 87 M C 1.883 177.894 176.300 -0.482 0.000 1.067 87 M CA 1.470 56.467 55.300 -0.505 0.000 1.095 87 M CB -0.120 32.350 32.600 -0.218 0.000 1.365 87 M HN -0.117 nan 8.290 nan 0.000 0.406 88 K N -1.021 119.043 120.400 -0.560 0.000 2.360 88 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 88 K C 1.063 177.314 176.600 -0.581 0.000 1.046 88 K CA 1.113 57.069 56.287 -0.552 0.000 0.940 88 K CB -0.220 31.896 32.500 -0.640 0.000 0.748 88 K HN 0.583 nan 8.250 nan 0.000 0.465 89 H N -2.387 116.443 119.070 -0.400 0.000 2.740 89 H HA 0.094 4.650 4.556 -0.000 0.000 0.265 89 H C -0.260 174.952 175.328 -0.193 0.000 0.978 89 H CA -0.583 55.280 56.048 -0.308 0.000 1.198 89 H CB 0.438 29.977 29.762 -0.373 0.000 1.467 89 H HN 0.040 nan 8.280 nan 0.000 0.511 90 W N 2.665 123.826 121.300 -0.232 0.000 2.417 90 W HA 0.238 4.898 4.660 0.000 0.000 0.317 90 W C -1.745 174.508 176.519 -0.444 0.000 1.121 90 W CA -2.985 54.030 57.345 -0.550 0.000 1.208 90 W CB 0.601 29.277 29.460 -1.308 0.000 1.253 90 W HN 0.032 nan 8.180 nan 0.000 0.533 91 P HA -0.022 nan 4.420 nan 0.000 0.245 91 P C 0.081 177.431 177.300 0.084 0.000 1.206 91 P CA 0.454 63.595 63.100 0.069 0.000 0.781 91 P CB 0.059 31.882 31.700 0.205 0.000 0.994 92 F N -0.631 119.385 119.950 0.111 0.000 2.380 92 F HA 0.607 5.134 4.527 0.000 0.000 0.321 92 F C 0.513 176.357 175.800 0.075 0.000 1.103 92 F CA -1.675 56.357 58.000 0.053 0.000 1.067 92 F CB 0.007 38.984 39.000 -0.039 0.000 1.265 92 F HN -0.331 nan 8.300 nan 0.000 0.517 93 Q N 1.043 121.014 119.800 0.284 0.000 2.261 93 Q HA 0.563 4.903 4.340 -0.000 0.000 0.252 93 Q C -1.441 174.715 176.000 0.260 0.000 0.915 93 Q CA -0.754 55.163 55.803 0.190 0.000 0.915 93 Q CB 1.711 30.525 28.738 0.127 0.000 1.204 93 Q HN 0.693 nan 8.270 nan 0.000 0.421 94 V N 5.942 126.001 119.914 0.241 0.000 2.409 94 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 94 V C -0.003 176.262 176.094 0.284 0.000 1.020 94 V CA -0.625 61.850 62.300 0.291 0.000 0.848 94 V CB 0.993 33.050 31.823 0.389 0.000 0.990 94 V HN 0.711 nan 8.190 nan 0.000 0.430 95 I N 1.444 122.100 120.570 0.144 0.000 3.076 95 I HA 0.735 4.905 4.170 -0.000 0.000 0.313 95 I C -0.360 175.543 176.117 -0.357 0.000 1.053 95 I CA -0.767 60.499 61.300 -0.058 0.000 1.048 95 I CB 1.960 39.898 38.000 -0.104 0.000 1.264 95 I HN 0.494 nan 8.210 nan 0.000 0.498 96 N N 1.484 119.748 118.700 -0.727 0.000 2.417 96 N HA 0.309 5.049 4.740 -0.000 0.000 0.274 96 N C -1.771 173.502 175.510 -0.396 0.000 0.987 96 N CA -0.273 52.205 53.050 -0.953 0.000 0.912 96 N CB 1.246 38.885 38.487 -1.414 0.000 1.177 96 N HN 0.752 nan 8.380 nan 0.000 0.490 97 D N 2.267 122.536 120.400 -0.217 0.000 2.412 97 D HA 0.416 5.056 4.640 -0.000 0.000 0.276 97 D C 0.339 176.631 176.300 -0.012 0.000 1.196 97 D CA -0.081 53.861 54.000 -0.095 0.000 0.905 97 D CB -0.136 40.623 40.800 -0.069 0.000 1.081 97 D HN 0.739 nan 8.370 nan 0.000 0.502 98 G N 3.738 112.515 108.800 -0.039 0.000 2.314 98 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.292 98 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.292 98 G C 0.715 175.628 174.900 0.022 0.000 1.059 98 G CA 0.419 45.516 45.100 -0.004 0.000 0.982 98 G HN 0.735 nan 8.290 nan 0.000 0.505 99 D N -2.298 118.111 120.400 0.016 0.000 3.079 99 D HA -0.168 4.472 4.640 -0.000 0.000 0.214 99 D C 0.589 176.976 176.300 0.146 0.000 1.145 99 D CA 2.161 56.218 54.000 0.096 0.000 0.958 99 D CB -0.763 40.092 40.800 0.093 0.000 1.117 99 D HN 0.839 nan 8.370 nan 0.000 0.416 100 K N 1.226 121.703 120.400 0.128 0.000 2.240 100 K HA 0.458 4.778 4.320 -0.000 0.000 0.271 100 K C -2.365 174.367 176.600 0.220 0.000 1.018 100 K CA -1.598 54.808 56.287 0.199 0.000 0.874 100 K CB 1.561 34.215 32.500 0.257 0.000 1.098 100 K HN 0.039 nan 8.250 nan 0.000 0.458 101 P HA 0.062 nan 4.420 nan 0.000 0.271 101 P C -1.093 176.318 177.300 0.185 0.000 1.216 101 P CA -0.241 63.056 63.100 0.328 0.000 0.771 101 P CB 0.796 32.730 31.700 0.391 0.000 0.864 102 K N 1.452 121.890 120.400 0.064 0.000 2.378 102 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 102 K C -0.382 176.226 176.600 0.014 0.000 0.931 102 K CA -1.206 55.042 56.287 -0.065 0.000 0.794 102 K CB 2.425 34.750 32.500 -0.292 0.000 1.181 102 K HN 0.263 nan 8.250 nan 0.000 0.425 103 V N -0.066 119.856 119.914 0.014 0.000 2.488 103 V HA 0.257 4.377 4.120 -0.000 0.000 0.277 103 V C -0.211 175.889 176.094 0.010 0.000 1.046 103 V CA -0.519 61.802 62.300 0.035 0.000 0.986 103 V CB 0.974 32.729 31.823 -0.113 0.000 0.989 103 V HN 0.810 nan 8.190 nan 0.000 0.475 104 Q N 3.193 123.018 119.800 0.042 0.000 2.316 104 Q HA 0.777 5.117 4.340 -0.000 0.000 0.264 104 Q C -1.538 174.473 176.000 0.019 0.000 0.987 104 Q CA -0.539 55.260 55.803 -0.006 0.000 0.852 104 Q CB 2.197 30.927 28.738 -0.013 0.000 1.287 104 Q HN 0.814 nan 8.270 nan 0.000 0.448 105 V N 1.814 121.710 119.914 -0.031 0.000 3.114 105 V HA 0.397 4.517 4.120 -0.000 0.000 0.308 105 V C -1.092 175.004 176.094 0.004 0.000 1.168 105 V CA -0.703 61.581 62.300 -0.026 0.000 1.015 105 V CB 2.926 34.632 31.823 -0.195 0.000 1.050 105 V HN 0.867 nan 8.190 nan 0.000 0.433 106 S N 3.275 119.017 115.700 0.069 0.000 2.452 106 S HA 0.579 5.049 4.470 -0.000 0.000 0.284 106 S C -1.242 173.491 174.600 0.223 0.000 1.171 106 S CA -0.229 58.036 58.200 0.110 0.000 1.064 106 S CB 0.495 63.757 63.200 0.104 0.000 0.967 106 S HN 0.572 nan 8.310 nan 0.000 0.484 107 Y N 2.724 123.051 120.300 0.045 0.000 2.329 107 Y HA 0.329 4.879 4.550 0.000 0.000 0.328 107 Y C 0.121 176.078 175.900 0.096 0.000 0.992 107 Y CA -1.796 56.377 58.100 0.121 0.000 1.151 107 Y CB 0.432 38.962 38.460 0.116 0.000 1.150 107 Y HN 0.832 nan 8.280 nan 0.000 0.450 108 K N 4.379 124.800 120.400 0.035 0.000 3.071 108 K HA -0.204 4.116 4.320 -0.000 0.000 0.265 108 K C 0.789 177.358 176.600 -0.051 0.000 1.060 108 K CA 0.981 57.198 56.287 -0.115 0.000 0.767 108 K CB -1.578 30.698 32.500 -0.374 0.000 1.241 108 K HN 1.375 nan 8.250 nan 0.000 0.486 109 G N -0.208 108.601 108.800 0.015 0.000 2.143 109 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 109 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 109 G C -0.265 174.637 174.900 0.003 0.000 0.991 109 G CA 0.852 45.960 45.100 0.013 0.000 0.689 109 G HN 0.503 nan 8.290 nan 0.000 0.522 110 E N -0.441 119.763 120.200 0.006 0.000 2.343 110 E HA 0.544 4.894 4.350 -0.000 0.000 0.270 110 E C -0.481 176.127 176.600 0.014 0.000 0.895 110 E CA -0.746 55.651 56.400 -0.005 0.000 0.767 110 E CB 1.423 31.103 29.700 -0.033 0.000 1.248 110 E HN 0.077 nan 8.360 nan 0.000 0.440 111 T N 2.961 117.507 114.554 -0.013 0.000 2.794 111 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 111 T C -0.319 174.334 174.700 -0.078 0.000 0.949 111 T CA -0.405 61.677 62.100 -0.031 0.000 1.101 111 T CB 0.266 69.112 68.868 -0.038 0.000 0.905 111 T HN 0.081 nan 8.240 nan 0.000 0.516 112 K N 1.658 121.989 120.400 -0.115 0.000 2.464 112 K HA 0.762 5.082 4.320 -0.000 0.000 0.253 112 K C -0.801 175.572 176.600 -0.379 0.000 0.933 112 K CA -0.746 55.374 56.287 -0.278 0.000 0.801 112 K CB 2.582 34.921 32.500 -0.269 0.000 1.271 112 K HN 0.625 nan 8.250 nan 0.000 0.430 113 A N 2.430 124.922 122.820 -0.547 0.000 2.355 113 A HA 0.894 5.214 4.320 -0.000 0.000 0.324 113 A C -1.342 175.765 177.584 -0.795 0.000 1.117 113 A CA -0.568 51.178 52.037 -0.484 0.000 0.785 113 A CB 0.577 19.370 19.000 -0.345 0.000 1.254 113 A HN 0.509 nan 8.150 nan 0.000 0.453 114 F N 0.207 119.981 119.950 -0.294 0.000 2.556 114 F HA 0.454 4.981 4.527 -0.000 0.000 0.314 114 F C -0.442 175.216 175.800 -0.236 0.000 1.106 114 F CA -0.375 57.480 58.000 -0.242 0.000 0.911 114 F CB 1.513 40.412 39.000 -0.168 0.000 1.190 114 F HN 0.575 nan 8.300 nan 0.000 0.448 115 Y N 3.079 123.449 120.300 0.118 0.000 2.550 115 Y HA 0.071 4.621 4.550 -0.000 0.000 0.343 115 Y C -1.349 174.592 175.900 0.068 0.000 1.245 115 Y CA -0.970 57.173 58.100 0.072 0.000 1.462 115 Y CB 0.115 38.603 38.460 0.048 0.000 1.340 115 Y HN 0.422 nan 8.280 nan 0.000 0.604 116 P HA -0.237 nan 4.420 nan 0.000 0.216 116 P C 1.142 178.493 177.300 0.085 0.000 1.150 116 P CA 1.925 65.080 63.100 0.092 0.000 0.843 116 P CB 0.154 31.905 31.700 0.084 0.000 0.787 117 E N 0.435 120.705 120.200 0.117 0.000 2.347 117 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 117 E C 1.454 178.109 176.600 0.091 0.000 1.008 117 E CA 1.083 57.530 56.400 0.080 0.000 0.852 117 E CB -0.705 29.024 29.700 0.048 0.000 0.783 117 E HN 0.358 nan 8.360 nan 0.000 0.505 118 E N 0.586 120.875 120.200 0.149 0.000 2.046 118 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 118 E C 2.164 178.798 176.600 0.057 0.000 0.982 118 E CA 0.732 57.224 56.400 0.153 0.000 0.800 118 E CB 0.021 29.899 29.700 0.296 0.000 0.756 118 E HN 0.192 nan 8.360 nan 0.000 0.449 119 I N 1.294 121.870 120.570 0.010 0.000 2.127 119 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 119 I C 2.323 178.401 176.117 -0.065 0.000 1.075 119 I CA 1.351 62.596 61.300 -0.092 0.000 1.334 119 I CB -1.270 36.644 38.000 -0.143 0.000 1.040 119 I HN -0.004 nan 8.210 nan 0.000 0.405 120 S N 1.017 116.702 115.700 -0.025 0.000 2.399 120 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 120 S C 2.148 176.748 174.600 -0.001 0.000 1.022 120 S CA 1.608 59.804 58.200 -0.008 0.000 0.983 120 S CB -0.367 62.844 63.200 0.019 0.000 0.803 120 S HN 0.676 nan 8.310 nan 0.000 0.480 121 S N 1.733 117.440 115.700 0.011 0.000 2.399 121 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 121 S C 1.822 176.421 174.600 -0.002 0.000 1.022 121 S CA 1.112 59.320 58.200 0.015 0.000 0.983 121 S CB -0.515 62.705 63.200 0.034 0.000 0.803 121 S HN 0.450 nan 8.310 nan 0.000 0.480 122 M N 0.878 120.462 119.600 -0.027 0.000 2.200 122 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 122 M C 2.250 178.520 176.300 -0.051 0.000 1.066 122 M CA 1.120 56.387 55.300 -0.055 0.000 1.127 122 M CB -0.525 32.004 32.600 -0.118 0.000 1.379 122 M HN 0.223 nan 8.290 nan 0.000 0.420 123 V N 0.753 120.641 119.914 -0.043 0.000 2.343 123 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 123 V C 2.253 178.342 176.094 -0.008 0.000 1.051 123 V CA 1.594 63.881 62.300 -0.022 0.000 1.036 123 V CB -0.647 31.170 31.823 -0.009 0.000 0.654 123 V HN 0.458 nan 8.190 nan 0.000 0.451 124 L N -0.435 120.785 121.223 -0.004 0.000 2.093 124 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 124 L C 2.619 179.491 176.870 0.003 0.000 1.085 124 L CA 1.684 56.526 54.840 0.003 0.000 0.755 124 L CB -0.914 41.150 42.059 0.008 0.000 0.904 124 L HN 0.339 nan 8.230 nan 0.000 0.435 125 T N -0.588 113.966 114.554 -0.001 0.000 2.746 125 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 125 T C 1.902 176.600 174.700 -0.004 0.000 1.039 125 T CA 1.550 63.650 62.100 0.000 0.000 1.142 125 T CB -0.084 68.783 68.868 -0.002 0.000 0.866 125 T HN 0.107 nan 8.240 nan 0.000 0.444 126 K N 1.059 121.452 120.400 -0.012 0.000 2.032 126 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 126 K C 2.151 178.748 176.600 -0.005 0.000 1.048 126 K CA 1.421 57.700 56.287 -0.013 0.000 0.927 126 K CB -0.326 32.162 32.500 -0.019 0.000 0.712 126 K HN 0.130 nan 8.250 nan 0.000 0.441 127 M N 1.005 120.605 119.600 -0.000 0.000 2.159 127 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 127 M C 2.098 178.399 176.300 0.002 0.000 1.063 127 M CA 1.635 56.937 55.300 0.002 0.000 1.110 127 M CB -1.059 31.546 32.600 0.008 0.000 1.374 127 M HN 0.224 nan 8.290 nan 0.000 0.411 128 K N 0.822 121.225 120.400 0.004 0.000 2.063 128 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 128 K C 1.749 178.351 176.600 0.004 0.000 1.048 128 K CA 1.651 57.943 56.287 0.008 0.000 0.928 128 K CB 0.017 32.524 32.500 0.012 0.000 0.713 128 K HN 0.415 nan 8.250 nan 0.000 0.442 129 E N 0.343 120.544 120.200 0.002 0.000 2.150 129 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 129 E C 2.052 178.651 176.600 -0.002 0.000 0.985 129 E CA 0.971 57.371 56.400 -0.001 0.000 0.814 129 E CB -0.030 29.668 29.700 -0.002 0.000 0.752 129 E HN 0.347 nan 8.360 nan 0.000 0.466 130 I N 1.178 121.747 120.570 -0.002 0.000 2.179 130 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 130 I C 2.547 178.672 176.117 0.012 0.000 1.088 130 I CA 1.048 62.348 61.300 -0.001 0.000 1.357 130 I CB -0.289 37.704 38.000 -0.012 0.000 1.051 130 I HN 0.088 nan 8.210 nan 0.000 0.409 131 A N 0.417 123.241 122.820 0.006 0.000 1.908 131 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 131 A C 2.195 179.776 177.584 -0.006 0.000 1.181 131 A CA 1.806 53.855 52.037 0.019 0.000 0.627 131 A CB -0.628 18.376 19.000 0.007 0.000 0.818 131 A HN 0.474 nan 8.150 nan 0.000 0.445 132 E N -0.295 119.887 120.200 -0.031 0.000 2.106 132 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 132 E C 2.284 178.832 176.600 -0.087 0.000 0.984 132 E CA 0.857 57.210 56.400 -0.078 0.000 0.806 132 E CB -0.277 29.404 29.700 -0.031 0.000 0.750 132 E HN 0.632 nan 8.360 nan 0.000 0.458 133 A N 0.816 123.618 122.820 -0.029 0.000 1.898 133 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 133 A C 2.027 179.600 177.584 -0.017 0.000 1.181 133 A CA 1.226 53.252 52.037 -0.019 0.000 0.620 133 A CB -0.653 18.352 19.000 0.007 0.000 0.819 133 A HN 0.381 nan 8.150 nan 0.000 0.442 134 Y N 0.338 120.572 120.300 -0.111 0.000 2.200 134 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 134 Y C 1.846 177.641 175.900 -0.174 0.000 1.137 134 Y CA 1.714 59.744 58.100 -0.117 0.000 1.163 134 Y CB -0.183 38.215 38.460 -0.103 0.000 0.988 134 Y HN 0.195 nan 8.280 nan 0.000 0.518 135 L N -1.061 119.944 121.223 -0.363 0.000 2.209 135 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 135 L C 1.970 178.451 176.870 -0.648 0.000 1.094 135 L CA 0.956 55.397 54.840 -0.665 0.000 0.790 135 L CB -0.617 40.898 42.059 -0.908 0.000 0.932 135 L HN 0.457 nan 8.230 nan 0.000 0.447 136 G N -0.585 107.968 108.800 -0.412 0.000 2.157 136 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 136 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 136 G C -0.046 174.812 174.900 -0.071 0.000 0.979 136 G CA 0.305 45.286 45.100 -0.199 0.000 0.650 136 G HN 0.430 nan 8.290 nan 0.000 0.529 137 Y N -2.772 117.511 120.300 -0.028 0.000 2.625 137 Y HA 0.767 5.317 4.550 -0.000 0.000 0.338 137 Y C -2.922 172.975 175.900 -0.005 0.000 1.123 137 Y CA -3.502 54.589 58.100 -0.016 0.000 1.046 137 Y CB 0.016 38.465 38.460 -0.018 0.000 1.299 137 Y HN 0.026 nan 8.280 nan 0.000 0.464 138 P HA 0.180 nan 4.420 nan 0.000 0.265 138 P C -0.871 176.559 177.300 0.217 0.000 1.193 138 P CA -0.055 63.141 63.100 0.160 0.000 0.765 138 P CB 0.856 32.621 31.700 0.108 0.000 0.823 139 V N 2.913 122.902 119.914 0.125 0.000 2.435 139 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 139 V C 1.057 177.197 176.094 0.076 0.000 1.030 139 V CA 0.137 62.507 62.300 0.117 0.000 0.881 139 V CB 1.473 33.338 31.823 0.070 0.000 0.983 139 V HN 0.673 nan 8.190 nan 0.000 0.445 140 T N 2.343 116.939 114.554 0.071 0.000 3.130 140 T HA 0.249 4.599 4.350 -0.000 0.000 0.288 140 T C 0.202 174.923 174.700 0.036 0.000 0.936 140 T CA -0.057 62.072 62.100 0.047 0.000 0.897 140 T CB -0.122 68.770 68.868 0.041 0.000 1.178 140 T HN 0.569 nan 8.240 nan 0.000 0.543 141 N N 1.502 120.226 118.700 0.040 0.000 2.295 141 N HA 0.717 5.457 4.740 -0.000 0.000 0.293 141 N C -1.487 174.040 175.510 0.028 0.000 1.040 141 N CA -0.286 52.782 53.050 0.030 0.000 0.840 141 N CB 2.105 40.610 38.487 0.029 0.000 1.468 141 N HN 0.356 nan 8.380 nan 0.000 0.478 142 A N 1.289 124.120 122.820 0.018 0.000 2.520 142 A HA 0.554 4.874 4.320 -0.000 0.000 0.298 142 A C -0.958 176.627 177.584 0.003 0.000 1.051 142 A CA -0.549 51.495 52.037 0.012 0.000 0.690 142 A CB 1.217 20.224 19.000 0.012 0.000 1.281 142 A HN 0.308 nan 8.150 nan 0.000 0.402 143 V N 3.041 122.952 119.914 -0.005 0.000 2.465 143 V HA 0.403 4.523 4.120 -0.000 0.000 0.279 143 V C -0.191 175.893 176.094 -0.016 0.000 1.045 143 V CA 0.050 62.341 62.300 -0.014 0.000 0.938 143 V CB 0.989 32.797 31.823 -0.025 0.000 0.986 143 V HN 0.660 nan 8.190 nan 0.000 0.467 144 I N 4.297 124.856 120.570 -0.018 0.000 2.474 144 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 144 I C 0.433 176.524 176.117 -0.043 0.000 1.005 144 I CA -0.381 60.906 61.300 -0.023 0.000 1.113 144 I CB 2.328 40.324 38.000 -0.008 0.000 1.289 144 I HN 0.682 nan 8.210 nan 0.000 0.436 145 T N 3.405 117.921 114.554 -0.065 0.000 2.907 145 T HA 0.768 5.118 4.350 -0.000 0.000 0.284 145 T C -0.271 174.330 174.700 -0.165 0.000 1.004 145 T CA -0.632 61.404 62.100 -0.107 0.000 1.063 145 T CB 1.733 70.537 68.868 -0.107 0.000 0.992 145 T HN 0.488 nan 8.240 nan 0.000 0.483 146 V N -1.480 118.285 119.914 -0.248 0.000 3.130 146 V HA 0.812 4.932 4.120 -0.000 0.000 0.310 146 V C -3.186 172.527 176.094 -0.635 0.000 1.158 146 V CA -3.327 58.668 62.300 -0.509 0.000 1.029 146 V CB 1.430 33.012 31.823 -0.402 0.000 1.057 146 V HN 0.695 nan 8.190 nan 0.000 0.436 147 P HA 0.285 nan 4.420 nan 0.000 0.269 147 P C 0.679 177.600 177.300 -0.632 0.000 1.215 147 P CA 0.554 63.127 63.100 -0.879 0.000 0.780 147 P CB 0.868 31.685 31.700 -1.472 0.000 0.898 148 A N 2.499 125.112 122.820 -0.345 0.000 2.019 148 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 148 A C 1.590 179.155 177.584 -0.031 0.000 1.164 148 A CA 1.658 53.620 52.037 -0.126 0.000 0.644 148 A CB -1.679 17.312 19.000 -0.014 0.000 0.805 148 A HN 0.755 nan 8.150 nan 0.000 0.449 149 Y N -3.555 116.785 120.300 0.067 0.000 2.529 149 Y HA 0.417 4.967 4.550 -0.000 0.000 0.290 149 Y C 0.502 176.552 175.900 0.250 0.000 1.177 149 Y CA -1.391 56.785 58.100 0.127 0.000 1.305 149 Y CB -1.084 37.439 38.460 0.104 0.000 1.047 149 Y HN 0.149 nan 8.280 nan 0.000 0.522 150 F N 4.253 124.073 119.950 -0.216 0.000 2.602 150 F HA -0.042 4.485 4.527 -0.000 0.000 0.385 150 F C 0.893 176.691 175.800 -0.003 0.000 1.063 150 F CA -0.786 57.159 58.000 -0.091 0.000 1.233 150 F CB 0.311 39.219 39.000 -0.155 0.000 1.067 150 F HN 0.292 nan 8.300 nan 0.000 0.564 151 N N 1.772 120.528 118.700 0.092 0.000 2.347 151 N HA -0.031 4.709 4.740 -0.000 0.000 0.253 151 N C 0.475 175.994 175.510 0.014 0.000 1.274 151 N CA -0.343 52.733 53.050 0.043 0.000 0.941 151 N CB 0.230 38.725 38.487 0.014 0.000 1.200 151 N HN 0.588 nan 8.380 nan 0.000 0.514 152 D N -0.684 119.724 120.400 0.013 0.000 2.116 152 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 152 D C 1.702 177.991 176.300 -0.019 0.000 0.998 152 D CA 1.998 56.002 54.000 0.006 0.000 0.836 152 D CB -0.218 40.585 40.800 0.006 0.000 0.951 152 D HN 0.506 nan 8.370 nan 0.000 0.449 153 S N -1.086 114.589 115.700 -0.042 0.000 2.368 153 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 153 S C 1.975 176.511 174.600 -0.107 0.000 1.030 153 S CA 1.424 59.587 58.200 -0.062 0.000 0.999 153 S CB -0.314 62.850 63.200 -0.059 0.000 0.844 153 S HN 0.369 nan 8.310 nan 0.000 0.459 154 Q N 0.070 119.750 119.800 -0.200 0.000 2.119 154 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 154 Q C 2.537 178.444 176.000 -0.155 0.000 0.972 154 Q CA 1.239 56.801 55.803 -0.402 0.000 0.847 154 Q CB -0.136 27.977 28.738 -1.041 0.000 0.903 154 Q HN 0.516 nan 8.270 nan 0.000 0.433 155 R N 0.201 120.708 120.500 0.011 0.000 2.073 155 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 155 R C 2.362 178.695 176.300 0.055 0.000 1.134 155 R CA 1.172 57.344 56.100 0.119 0.000 0.952 155 R CB -0.086 30.273 30.300 0.098 0.000 0.850 155 R HN 0.214 nan 8.270 nan 0.000 0.433 156 Q N 0.080 119.888 119.800 0.013 0.000 2.119 156 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 156 Q C 2.159 178.157 176.000 -0.004 0.000 0.972 156 Q CA 1.690 57.494 55.803 0.002 0.000 0.847 156 Q CB -0.264 28.467 28.738 -0.011 0.000 0.903 156 Q HN 0.358 nan 8.270 nan 0.000 0.433 157 A N 0.276 123.086 122.820 -0.018 0.000 1.933 157 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 157 A C 2.300 179.895 177.584 0.018 0.000 1.175 157 A CA 1.889 53.916 52.037 -0.016 0.000 0.628 157 A CB -0.677 18.301 19.000 -0.037 0.000 0.814 157 A HN 0.376 nan 8.150 nan 0.000 0.444 158 T N -0.483 114.101 114.554 0.049 0.000 2.821 158 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 158 T C 1.954 176.683 174.700 0.047 0.000 1.046 158 T CA 1.641 63.787 62.100 0.078 0.000 1.139 158 T CB -0.128 68.828 68.868 0.146 0.000 0.871 158 T HN 0.623 nan 8.240 nan 0.000 0.454 159 K N 0.819 121.241 120.400 0.036 0.000 2.057 159 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 159 K C 1.729 178.339 176.600 0.016 0.000 1.050 159 K CA 1.485 57.786 56.287 0.023 0.000 0.935 159 K CB -0.056 32.455 32.500 0.018 0.000 0.715 159 K HN 0.132 nan 8.250 nan 0.000 0.439 160 D N 0.656 121.063 120.400 0.011 0.000 2.123 160 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 160 D C 1.798 178.107 176.300 0.016 0.000 0.992 160 D CA 1.447 55.450 54.000 0.006 0.000 0.833 160 D CB -0.337 40.457 40.800 -0.010 0.000 0.954 160 D HN 0.363 nan 8.370 nan 0.000 0.455 161 A N 0.861 123.695 122.820 0.023 0.000 1.908 161 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 161 A C 2.400 179.999 177.584 0.026 0.000 1.181 161 A CA 2.248 54.303 52.037 0.030 0.000 0.627 161 A CB -1.195 17.825 19.000 0.035 0.000 0.818 161 A HN 0.310 nan 8.150 nan 0.000 0.445 162 G N -0.502 108.312 108.800 0.023 0.000 2.459 162 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 162 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 162 G C 1.520 176.432 174.900 0.019 0.000 1.183 162 G CA 1.412 46.524 45.100 0.019 0.000 0.776 162 G HN 0.356 nan 8.290 nan 0.000 0.552 163 V N 1.154 121.079 119.914 0.018 0.000 2.427 163 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 163 V C 2.788 178.895 176.094 0.021 0.000 1.051 163 V CA 1.416 63.727 62.300 0.017 0.000 1.048 163 V CB -0.350 31.481 31.823 0.013 0.000 0.666 163 V HN 0.404 nan 8.190 nan 0.000 0.456 164 I N 0.800 121.385 120.570 0.025 0.000 2.286 164 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 164 I C 2.406 178.543 176.117 0.033 0.000 1.115 164 I CA 1.482 62.802 61.300 0.033 0.000 1.392 164 I CB -0.491 37.535 38.000 0.044 0.000 1.065 164 I HN 0.280 nan 8.210 nan 0.000 0.418 165 A N 0.481 123.317 122.820 0.027 0.000 2.239 165 A HA 0.237 4.557 4.320 -0.000 0.000 0.209 165 A C 1.831 179.429 177.584 0.023 0.000 1.171 165 A CA 0.835 52.886 52.037 0.023 0.000 0.768 165 A CB -0.877 18.134 19.000 0.018 0.000 0.790 165 A HN 0.622 nan 8.150 nan 0.000 0.478 166 G N -1.571 107.243 108.800 0.024 0.000 2.136 166 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 166 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 166 G C -0.028 174.886 174.900 0.023 0.000 0.989 166 G CA 0.335 45.449 45.100 0.024 0.000 0.682 166 G HN 0.460 nan 8.290 nan 0.000 0.522 167 L N 0.111 121.347 121.223 0.021 0.000 2.325 167 L HA 0.481 4.821 4.340 -0.000 0.000 0.279 167 L C 0.495 177.375 176.870 0.018 0.000 1.054 167 L CA -1.139 53.714 54.840 0.021 0.000 0.804 167 L CB 1.441 43.511 42.059 0.019 0.000 1.200 167 L HN 0.172 nan 8.230 nan 0.000 0.436 168 N N 1.503 120.214 118.700 0.018 0.000 2.411 168 N HA 0.182 4.923 4.740 -0.000 0.000 0.259 168 N C -0.954 174.564 175.510 0.013 0.000 1.103 168 N CA -0.307 52.752 53.050 0.014 0.000 0.954 168 N CB 1.104 39.600 38.487 0.014 0.000 1.085 168 N HN 0.277 nan 8.380 nan 0.000 0.485 169 V N 6.453 126.373 119.914 0.010 0.000 2.339 169 V HA 0.083 4.203 4.120 -0.000 0.000 0.261 169 V C 1.598 177.695 176.094 0.005 0.000 1.058 169 V CA -0.266 62.039 62.300 0.008 0.000 0.897 169 V CB 0.233 32.061 31.823 0.009 0.000 1.052 169 V HN 0.775 nan 8.190 nan 0.000 0.480 170 L N 3.576 124.801 121.223 0.003 0.000 2.083 170 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 170 L C 1.299 178.168 176.870 -0.003 0.000 1.083 170 L CA 1.469 56.309 54.840 0.000 0.000 0.752 170 L CB -0.085 41.973 42.059 -0.002 0.000 0.899 170 L HN 0.579 nan 8.230 nan 0.000 0.433 171 R N -0.737 119.760 120.500 -0.006 0.000 2.644 171 R HA 0.321 4.661 4.340 -0.000 0.000 0.257 171 R C -1.649 174.643 176.300 -0.013 0.000 1.082 171 R CA -0.640 55.454 56.100 -0.009 0.000 0.927 171 R CB 1.486 31.776 30.300 -0.016 0.000 1.258 171 R HN -0.191 nan 8.270 nan 0.000 0.459 172 I N 6.262 126.826 120.570 -0.009 0.000 2.315 172 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 172 I C 0.408 176.505 176.117 -0.033 0.000 1.006 172 I CA -0.390 60.902 61.300 -0.014 0.000 1.265 172 I CB 0.798 38.804 38.000 0.010 0.000 1.387 172 I HN 0.546 nan 8.210 nan 0.000 0.475 173 I N 3.843 124.377 120.570 -0.060 0.000 2.740 173 I HA 0.569 4.739 4.170 -0.000 0.000 0.303 173 I C -0.147 175.897 176.117 -0.122 0.000 1.044 173 I CA -0.958 60.288 61.300 -0.090 0.000 1.064 173 I CB 1.897 39.831 38.000 -0.110 0.000 1.249 173 I HN 0.251 nan 8.210 nan 0.000 0.433 174 N N 3.463 122.080 118.700 -0.139 0.000 2.492 174 N HA 0.038 4.778 4.740 -0.000 0.000 0.262 174 N C 0.619 176.031 175.510 -0.163 0.000 1.202 174 N CA 0.164 53.119 53.050 -0.158 0.000 0.926 174 N CB 1.049 39.459 38.487 -0.129 0.000 1.078 174 N HN 0.728 nan 8.380 nan 0.000 0.454 175 E N 2.392 122.491 120.200 -0.169 0.000 2.070 175 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 175 E C -0.794 175.761 176.600 -0.075 0.000 1.004 175 E CA 1.356 57.682 56.400 -0.124 0.000 0.805 175 E CB -0.497 29.119 29.700 -0.141 0.000 0.744 175 E HN 0.604 nan 8.360 nan 0.000 0.451 176 P HA -0.076 nan 4.420 nan 0.000 0.223 176 P C 1.061 178.336 177.300 -0.043 0.000 1.151 176 P CA 1.256 64.352 63.100 -0.007 0.000 0.787 176 P CB 0.086 31.800 31.700 0.023 0.000 0.788 177 T N 0.304 114.758 114.554 -0.168 0.000 2.737 177 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 177 T C 2.066 176.562 174.700 -0.340 0.000 1.038 177 T CA 1.732 63.562 62.100 -0.449 0.000 1.144 177 T CB -0.813 67.689 68.868 -0.609 0.000 0.866 177 T HN 0.065 nan 8.240 nan 0.000 0.434 178 A N 1.710 124.414 122.820 -0.192 0.000 1.865 178 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 178 A C 2.672 180.255 177.584 -0.002 0.000 1.191 178 A CA 2.120 54.102 52.037 -0.090 0.000 0.623 178 A CB -1.294 17.669 19.000 -0.062 0.000 0.826 178 A HN 0.517 nan 8.150 nan 0.000 0.444 179 A N -0.374 122.465 122.820 0.032 0.000 1.948 179 A HA 0.085 4.405 4.320 -0.000 0.000 0.220 179 A C 2.480 180.185 177.584 0.202 0.000 1.177 179 A CA 2.365 54.472 52.037 0.118 0.000 0.636 179 A CB -0.965 18.120 19.000 0.142 0.000 0.815 179 A HN 1.128 nan 8.150 nan 0.000 0.449 180 A N -0.166 122.749 122.820 0.159 0.000 1.898 180 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 180 A C 2.083 179.818 177.584 0.252 0.000 1.181 180 A CA 1.393 53.581 52.037 0.251 0.000 0.620 180 A CB -0.570 18.641 19.000 0.352 0.000 0.819 180 A HN 0.486 nan 8.150 nan 0.000 0.442 181 I N 0.029 120.691 120.570 0.152 0.000 2.286 181 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 181 I C 2.917 179.108 176.117 0.124 0.000 1.115 181 I CA 0.908 62.291 61.300 0.138 0.000 1.392 181 I CB -0.317 37.710 38.000 0.045 0.000 1.065 181 I HN 0.352 nan 8.210 nan 0.000 0.418 182 A N 0.322 123.197 122.820 0.091 0.000 1.917 182 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 182 A C 1.963 179.404 177.584 -0.238 0.000 1.182 182 A CA 1.707 53.729 52.037 -0.026 0.000 0.633 182 A CB -0.999 17.858 19.000 -0.238 0.000 0.819 182 A HN 0.513 nan 8.150 nan 0.000 0.448 183 Y N -0.788 119.513 120.300 0.002 0.000 2.490 183 Y HA 0.337 4.887 4.550 0.000 0.000 0.281 183 Y C 1.741 177.665 175.900 0.041 0.000 1.174 183 Y CA 0.349 58.447 58.100 -0.003 0.000 1.295 183 Y CB 0.014 38.470 38.460 -0.006 0.000 1.062 183 Y HN 0.468 nan 8.280 nan 0.000 0.522 184 G N 0.664 109.569 108.800 0.174 0.000 2.198 184 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 184 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 184 G C 0.756 175.734 174.900 0.130 0.000 1.025 184 G CA 0.484 45.667 45.100 0.138 0.000 0.769 184 G HN 0.484 nan 8.290 nan 0.000 0.507 185 L N 0.325 121.647 121.223 0.165 0.000 2.465 185 L HA 0.081 4.421 4.340 -0.000 0.000 0.224 185 L C 2.185 179.084 176.870 0.048 0.000 1.145 185 L CA 1.244 56.151 54.840 0.111 0.000 0.834 185 L CB -0.165 41.976 42.059 0.138 0.000 0.944 185 L HN 0.473 nan 8.230 nan 0.000 0.451 186 D N -0.686 119.776 120.400 0.104 0.000 2.328 186 D HA -0.077 4.563 4.640 -0.000 0.000 0.221 186 D C 1.563 177.873 176.300 0.017 0.000 1.072 186 D CA 0.072 54.090 54.000 0.030 0.000 0.850 186 D CB 0.039 40.972 40.800 0.222 0.000 0.922 186 D HN 0.247 nan 8.370 nan 0.000 0.516 187 R N 0.154 120.670 120.500 0.028 0.000 2.393 187 R HA 0.081 4.421 4.340 -0.000 0.000 0.244 187 R C 1.099 177.399 176.300 -0.000 0.000 0.920 187 R CA 0.520 56.632 56.100 0.019 0.000 1.076 187 R CB 0.253 30.575 30.300 0.037 0.000 1.119 187 R HN 0.208 nan 8.270 nan 0.000 0.524 188 T N -2.013 112.529 114.554 -0.021 0.000 3.235 188 T HA 0.250 4.600 4.350 -0.000 0.000 0.251 188 T C 0.984 175.657 174.700 -0.044 0.000 1.060 188 T CA 0.186 62.268 62.100 -0.031 0.000 0.949 188 T CB 0.252 69.094 68.868 -0.042 0.000 1.020 188 T HN 0.345 nan 8.240 nan 0.000 0.564 189 G N 1.147 109.922 108.800 -0.041 0.000 2.697 189 G HA2 0.160 4.120 3.960 -0.000 0.000 0.240 189 G HA3 0.160 4.120 3.960 -0.000 0.000 0.240 189 G C 0.055 174.921 174.900 -0.057 0.000 1.346 189 G CA -0.320 44.755 45.100 -0.041 0.000 0.887 189 G HN 1.000 nan 8.290 nan 0.000 0.569 190 K N -0.464 119.907 120.400 -0.048 0.000 2.336 190 K HA 0.722 5.042 4.320 -0.000 0.000 0.262 190 K C 1.692 178.253 176.600 -0.064 0.000 0.992 190 K CA 1.323 57.579 56.287 -0.052 0.000 0.927 190 K CB 0.031 32.508 32.500 -0.038 0.000 0.956 190 K HN 2.871 nan 8.250 nan 0.000 0.495 191 G N 0.790 109.550 108.800 -0.067 0.000 3.055 191 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.686 191 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.686 191 G C -0.680 174.156 174.900 -0.107 0.000 1.087 191 G CA -0.246 44.805 45.100 -0.080 0.000 0.779 191 G HN 0.854 nan 8.290 nan 0.000 0.599 192 E N 1.891 122.031 120.200 -0.099 0.000 2.316 192 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 192 E C 0.420 176.919 176.600 -0.167 0.000 1.029 192 E CA -0.282 56.059 56.400 -0.097 0.000 0.871 192 E CB 0.915 30.592 29.700 -0.039 0.000 1.022 192 E HN 0.358 nan 8.360 nan 0.000 0.418 193 R N 2.718 123.130 120.500 -0.148 0.000 2.494 193 R HA 0.336 4.676 4.340 -0.000 0.000 0.305 193 R C -0.605 175.746 176.300 0.085 0.000 0.959 193 R CA -0.879 55.137 56.100 -0.141 0.000 0.864 193 R CB 1.156 31.361 30.300 -0.157 0.000 1.159 193 R HN 0.478 nan 8.270 nan 0.000 0.446 194 N N 1.971 120.895 118.700 0.373 0.000 2.419 194 N HA 0.223 4.963 4.740 -0.000 0.000 0.264 194 N C -0.569 175.011 175.510 0.116 0.000 1.031 194 N CA -0.230 52.937 53.050 0.195 0.000 0.951 194 N CB 2.041 40.606 38.487 0.131 0.000 1.101 194 N HN 0.183 nan 8.380 nan 0.000 0.488 195 V N 2.980 122.939 119.914 0.075 0.000 2.448 195 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 195 V C 0.134 176.256 176.094 0.046 0.000 1.025 195 V CA -0.888 61.442 62.300 0.049 0.000 0.859 195 V CB 2.007 33.882 31.823 0.088 0.000 0.988 195 V HN 0.491 nan 8.190 nan 0.000 0.431 196 L N 6.045 127.267 121.223 -0.003 0.000 2.264 196 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 196 L C -0.889 176.031 176.870 0.084 0.000 1.044 196 L CA -0.293 54.574 54.840 0.044 0.000 0.807 196 L CB 0.948 43.022 42.059 0.026 0.000 1.192 196 L HN 0.530 nan 8.230 nan 0.000 0.425 197 I N 5.806 126.451 120.570 0.124 0.000 2.321 197 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 197 I C -0.624 175.629 176.117 0.227 0.000 0.998 197 I CA 0.098 61.491 61.300 0.155 0.000 1.227 197 I CB 1.163 39.237 38.000 0.123 0.000 1.368 197 I HN 0.388 nan 8.210 nan 0.000 0.466 198 F N 6.422 126.443 119.950 0.118 0.000 2.347 198 F HA 0.462 4.989 4.527 -0.000 0.000 0.366 198 F C -0.425 175.496 175.800 0.202 0.000 1.107 198 F CA -0.599 57.521 58.000 0.199 0.000 1.058 198 F CB 0.683 39.795 39.000 0.188 0.000 1.236 198 F HN 0.407 nan 8.300 nan 0.000 0.456 199 D N 6.976 127.450 120.400 0.123 0.000 2.438 199 D HA 0.241 4.881 4.640 -0.000 0.000 0.257 199 D C -1.884 174.482 176.300 0.110 0.000 1.148 199 D CA -0.249 53.841 54.000 0.150 0.000 0.902 199 D CB 0.893 41.769 40.800 0.126 0.000 1.062 199 D HN 0.498 nan 8.370 nan 0.000 0.518 200 L N 3.212 124.448 121.223 0.022 0.000 2.319 200 L HA 0.865 5.205 4.340 -0.000 0.000 0.281 200 L C -0.419 176.444 176.870 -0.011 0.000 1.005 200 L CA 0.020 54.761 54.840 -0.164 0.000 0.828 200 L CB 1.554 43.333 42.059 -0.466 0.000 1.227 200 L HN 0.426 nan 8.230 nan 0.000 0.415 201 G N 2.402 111.217 108.800 0.026 0.000 1.959 201 G HA2 0.524 4.484 3.960 -0.000 0.000 0.289 201 G HA3 0.524 4.484 3.960 -0.000 0.000 0.289 201 G C -0.117 174.852 174.900 0.115 0.000 1.705 201 G CA 0.035 45.177 45.100 0.071 0.000 0.913 201 G HN 1.275 nan 8.290 nan 0.000 0.686 202 G N -0.019 108.844 108.800 0.106 0.000 2.392 202 G HA2 0.436 4.396 3.960 -0.000 0.000 0.215 202 G HA3 0.436 4.396 3.960 -0.000 0.000 0.215 202 G C 1.761 176.751 174.900 0.150 0.000 1.097 202 G CA 1.047 46.230 45.100 0.139 0.000 0.840 202 G HN 2.816 nan 8.290 nan 0.000 0.492 203 G N -1.141 107.738 108.800 0.131 0.000 2.507 203 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.240 203 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.240 203 G C 1.141 176.149 174.900 0.181 0.000 1.119 203 G CA 1.602 46.811 45.100 0.182 0.000 0.664 203 G HN 2.488 nan 8.290 nan 0.000 0.516 204 T N -1.210 113.447 114.554 0.171 0.000 2.856 204 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 204 T C -0.732 174.097 174.700 0.216 0.000 0.980 204 T CA -0.347 61.865 62.100 0.186 0.000 1.091 204 T CB 2.228 71.196 68.868 0.166 0.000 0.936 204 T HN 0.957 nan 8.240 nan 0.000 0.503 205 F N 2.269 122.224 119.950 0.007 0.000 2.612 205 F HA 0.439 4.966 4.527 -0.000 0.000 0.332 205 F C -1.613 174.141 175.800 -0.078 0.000 1.167 205 F CA -1.862 56.096 58.000 -0.070 0.000 0.970 205 F CB 1.450 40.395 39.000 -0.092 0.000 1.234 205 F HN 0.651 nan 8.300 nan 0.000 0.453 206 D N 5.468 125.956 120.400 0.147 0.000 2.629 206 D HA 0.437 5.077 4.640 -0.000 0.000 0.250 206 D C -0.979 175.245 176.300 -0.125 0.000 1.126 206 D CA -0.165 53.808 54.000 -0.044 0.000 0.852 206 D CB 3.192 44.051 40.800 0.099 0.000 1.335 206 D HN 0.159 nan 8.370 nan 0.000 0.518 207 V N 1.643 121.413 119.914 -0.240 0.000 2.435 207 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 207 V C -0.023 176.059 176.094 -0.020 0.000 1.030 207 V CA -0.356 61.867 62.300 -0.129 0.000 0.881 207 V CB 1.818 33.524 31.823 -0.195 0.000 0.983 207 V HN 0.496 nan 8.190 nan 0.000 0.445 208 S N 5.203 120.930 115.700 0.046 0.000 2.538 208 S HA 0.684 5.154 4.470 -0.000 0.000 0.288 208 S C -0.659 173.992 174.600 0.085 0.000 1.108 208 S CA -0.467 57.771 58.200 0.065 0.000 0.971 208 S CB 1.632 64.873 63.200 0.068 0.000 1.041 208 S HN 0.527 nan 8.310 nan 0.000 0.483 209 I N 3.548 124.168 120.570 0.083 0.000 2.330 209 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 209 I C -0.743 175.432 176.117 0.098 0.000 1.001 209 I CA -0.492 60.861 61.300 0.089 0.000 1.193 209 I CB 0.833 38.884 38.000 0.085 0.000 1.345 209 I HN 0.331 nan 8.210 nan 0.000 0.461 210 L N 4.869 126.162 121.223 0.117 0.000 2.334 210 L HA 0.588 4.928 4.340 -0.000 0.000 0.272 210 L C 0.128 177.062 176.870 0.107 0.000 1.020 210 L CA -0.609 54.320 54.840 0.149 0.000 0.812 210 L CB 1.952 44.167 42.059 0.259 0.000 1.264 210 L HN 0.436 nan 8.230 nan 0.000 0.439 211 T N 2.642 117.245 114.554 0.082 0.000 2.797 211 T HA 0.700 5.050 4.350 -0.000 0.000 0.279 211 T C -0.611 174.044 174.700 -0.075 0.000 0.991 211 T CA -0.321 61.792 62.100 0.023 0.000 0.979 211 T CB 0.466 69.352 68.868 0.030 0.000 0.943 211 T HN 0.336 nan 8.240 nan 0.000 0.444 212 I N 3.944 124.414 120.570 -0.166 0.000 2.465 212 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 212 I C -0.813 175.161 176.117 -0.239 0.000 1.014 212 I CA -0.832 60.245 61.300 -0.371 0.000 1.093 212 I CB 2.061 39.729 38.000 -0.553 0.000 1.267 212 I HN 0.468 nan 8.210 nan 0.000 0.431 213 D N 5.667 125.930 120.400 -0.228 0.000 2.616 213 D HA 0.164 4.804 4.640 -0.000 0.000 0.238 213 D C -0.474 175.749 176.300 -0.128 0.000 1.354 213 D CA 0.023 53.938 54.000 -0.142 0.000 0.970 213 D CB 1.144 41.889 40.800 -0.091 0.000 1.369 213 D HN 0.544 nan 8.370 nan 0.000 0.585 214 D N 3.042 123.377 120.400 -0.109 0.000 2.800 214 D HA -0.159 4.481 4.640 -0.000 0.000 0.232 214 D C 0.976 177.232 176.300 -0.074 0.000 1.137 214 D CA 1.919 55.874 54.000 -0.074 0.000 0.718 214 D CB -1.038 39.733 40.800 -0.048 0.000 1.084 214 D HN 0.955 nan 8.370 nan 0.000 0.432 215 G N -0.923 107.802 108.800 -0.125 0.000 2.168 215 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 215 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 215 G C 0.342 175.187 174.900 -0.092 0.000 0.977 215 G CA 0.427 45.464 45.100 -0.104 0.000 0.659 215 G HN 0.488 nan 8.290 nan 0.000 0.533 216 I N 0.660 121.141 120.570 -0.148 0.000 2.331 216 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 216 I C 0.100 176.118 176.117 -0.165 0.000 0.998 216 I CA -1.502 59.766 61.300 -0.053 0.000 1.267 216 I CB 0.608 38.597 38.000 -0.019 0.000 1.386 216 I HN -0.048 nan 8.210 nan 0.000 0.476 217 F N 4.316 124.274 119.950 0.013 0.000 2.421 217 F HA 0.411 4.938 4.527 0.000 0.000 0.337 217 F C 0.636 176.448 175.800 0.019 0.000 1.105 217 F CA -0.486 57.525 58.000 0.018 0.000 1.049 217 F CB 1.277 40.288 39.000 0.018 0.000 1.139 217 F HN 0.443 nan 8.300 nan 0.000 0.479 218 E N 2.413 122.719 120.200 0.177 0.000 2.256 218 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 218 E C -1.740 174.936 176.600 0.127 0.000 0.877 218 E CA -0.765 55.711 56.400 0.125 0.000 0.757 218 E CB 1.820 31.563 29.700 0.072 0.000 1.183 218 E HN 0.389 nan 8.360 nan 0.000 0.418 219 V N 5.512 125.492 119.914 0.110 0.000 2.470 219 V HA 0.050 4.170 4.120 -0.000 0.000 0.276 219 V C 0.787 176.928 176.094 0.079 0.000 1.040 219 V CA 0.036 62.394 62.300 0.096 0.000 1.008 219 V CB 0.930 32.801 31.823 0.081 0.000 0.990 219 V HN 0.734 nan 8.190 nan 0.000 0.477 220 K N 3.303 123.750 120.400 0.078 0.000 2.168 220 K HA 0.509 4.829 4.320 -0.000 0.000 0.201 220 K C 0.464 177.101 176.600 0.060 0.000 1.049 220 K CA 1.032 57.358 56.287 0.066 0.000 0.974 220 K CB 0.423 32.963 32.500 0.066 0.000 0.792 220 K HN 0.845 nan 8.250 nan 0.000 0.463 221 A N -0.427 122.431 122.820 0.064 0.000 2.612 221 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 221 A C -1.286 176.331 177.584 0.056 0.000 1.075 221 A CA -0.528 51.541 52.037 0.054 0.000 0.680 221 A CB 1.218 20.247 19.000 0.047 0.000 1.279 221 A HN 0.102 nan 8.150 nan 0.000 0.411 222 T N -1.310 113.272 114.554 0.047 0.000 2.921 222 T HA 0.810 5.160 4.350 -0.000 0.000 0.297 222 T C -0.610 174.082 174.700 -0.013 0.000 1.013 222 T CA 0.063 62.191 62.100 0.046 0.000 0.990 222 T CB 1.489 70.431 68.868 0.123 0.000 1.023 222 T HN 2.168 nan 8.240 nan 0.000 0.447 223 A N 1.918 124.695 122.820 -0.071 0.000 2.335 223 A HA 0.867 5.187 4.320 -0.000 0.000 0.304 223 A C 0.214 177.657 177.584 -0.235 0.000 1.118 223 A CA -0.743 51.206 52.037 -0.146 0.000 0.757 223 A CB 1.105 20.008 19.000 -0.161 0.000 1.188 223 A HN 1.421 nan 8.150 nan 0.000 0.460 224 G N 1.067 109.737 108.800 -0.218 0.000 2.603 224 G HA2 0.448 4.408 3.960 -0.000 0.000 0.324 224 G HA3 0.448 4.408 3.960 -0.000 0.000 0.324 224 G C -0.532 174.255 174.900 -0.189 0.000 1.178 224 G CA -0.129 44.837 45.100 -0.223 0.000 1.023 224 G HN 0.618 nan 8.290 nan 0.000 0.482 225 D N 2.348 122.609 120.400 -0.231 0.000 2.587 225 D HA 0.191 4.831 4.640 -0.000 0.000 0.233 225 D C 1.798 178.133 176.300 0.059 0.000 1.213 225 D CA 0.076 54.014 54.000 -0.102 0.000 0.827 225 D CB -0.156 40.550 40.800 -0.156 0.000 1.006 225 D HN 0.409 nan 8.370 nan 0.000 0.490 226 T N 0.085 114.670 114.554 0.052 0.000 3.953 226 T HA -0.028 4.322 4.350 -0.000 0.000 0.236 226 T C 0.149 174.970 174.700 0.200 0.000 0.861 226 T CA 0.275 62.460 62.100 0.142 0.000 0.909 226 T CB -0.679 68.249 68.868 0.099 0.000 1.240 226 T HN 0.308 nan 8.240 nan 0.000 0.683 227 H N 0.155 119.265 119.070 0.067 0.000 3.021 227 H HA 0.526 5.082 4.556 0.000 0.000 0.293 227 H C -1.990 173.380 175.328 0.070 0.000 1.244 227 H CA -0.722 55.358 56.048 0.053 0.000 1.596 227 H CB 0.795 30.556 29.762 -0.000 0.000 1.720 227 H HN 0.334 nan 8.280 nan 0.000 0.537 228 L N 3.949 125.091 121.223 -0.135 0.000 2.543 228 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 228 L C -1.006 175.826 176.870 -0.063 0.000 0.945 228 L CA 0.367 55.122 54.840 -0.143 0.000 0.869 228 L CB 1.776 43.846 42.059 0.017 0.000 1.294 228 L HN 0.705 nan 8.230 nan 0.000 0.405 229 G N 2.662 111.454 108.800 -0.013 0.000 2.421 229 G HA2 0.505 4.465 3.960 -0.000 0.000 0.360 229 G HA3 0.505 4.465 3.960 -0.000 0.000 0.360 229 G C -0.328 174.614 174.900 0.069 0.000 1.219 229 G CA -0.191 44.959 45.100 0.084 0.000 1.257 229 G HN 1.477 nan 8.290 nan 0.000 0.609 230 G N -0.045 108.852 108.800 0.161 0.000 2.483 230 G HA2 0.628 4.588 3.960 -0.000 0.000 0.090 230 G HA3 0.628 4.588 3.960 -0.000 0.000 0.090 230 G C 0.975 175.977 174.900 0.169 0.000 0.984 230 G CA 1.645 46.822 45.100 0.128 0.000 1.325 230 G HN 1.524 nan 8.290 nan 0.000 0.561 231 E N 0.818 121.088 120.200 0.117 0.000 2.160 231 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 231 E C 1.871 178.521 176.600 0.083 0.000 0.991 231 E CA 2.121 58.580 56.400 0.097 0.000 0.810 231 E CB -0.842 28.904 29.700 0.077 0.000 0.742 231 E HN 0.487 nan 8.360 nan 0.000 0.466 232 D N -0.913 119.511 120.400 0.041 0.000 2.117 232 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 232 D C 1.816 178.039 176.300 -0.128 0.000 0.987 232 D CA 1.288 55.233 54.000 -0.092 0.000 0.829 232 D CB -0.214 40.444 40.800 -0.236 0.000 0.961 232 D HN 0.514 nan 8.370 nan 0.000 0.460 233 F N 1.710 121.632 119.950 -0.046 0.000 2.171 233 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 233 F C 2.265 178.140 175.800 0.124 0.000 1.090 233 F CA 0.800 58.811 58.000 0.018 0.000 1.293 233 F CB -0.329 38.707 39.000 0.059 0.000 1.013 233 F HN -0.157 nan 8.300 nan 0.000 0.486 234 D N 0.003 120.567 120.400 0.274 0.000 2.117 234 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 234 D C 1.793 178.185 176.300 0.154 0.000 0.987 234 D CA 1.218 55.334 54.000 0.194 0.000 0.829 234 D CB -0.771 40.112 40.800 0.138 0.000 0.961 234 D HN 0.381 nan 8.370 nan 0.000 0.460 235 N N 0.369 119.130 118.700 0.101 0.000 2.149 235 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 235 N C 1.786 177.337 175.510 0.068 0.000 1.019 235 N CA 0.569 53.658 53.050 0.066 0.000 0.857 235 N CB 0.177 38.675 38.487 0.020 0.000 0.997 235 N HN 0.039 nan 8.380 nan 0.000 0.426 236 R N 0.938 121.473 120.500 0.057 0.000 2.092 236 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 236 R C 2.165 178.531 176.300 0.111 0.000 1.119 236 R CA 0.749 56.874 56.100 0.043 0.000 0.970 236 R CB -0.888 29.400 30.300 -0.020 0.000 0.864 236 R HN 0.340 nan 8.270 nan 0.000 0.440 237 L N 0.145 121.484 121.223 0.194 0.000 2.109 237 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 237 L C 2.456 179.534 176.870 0.347 0.000 1.086 237 L CA 0.636 55.632 54.840 0.259 0.000 0.760 237 L CB -0.370 41.896 42.059 0.346 0.000 0.910 237 L HN -0.097 nan 8.230 nan 0.000 0.437 238 V N 0.168 120.243 119.914 0.268 0.000 2.261 238 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 238 V C 2.213 178.414 176.094 0.177 0.000 1.047 238 V CA 1.916 64.358 62.300 0.236 0.000 1.015 238 V CB -0.656 31.253 31.823 0.143 0.000 0.642 238 V HN 0.480 nan 8.190 nan 0.000 0.446 239 N N -0.246 118.524 118.700 0.116 0.000 2.104 239 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 239 N C 1.801 177.352 175.510 0.067 0.000 1.024 239 N CA 1.920 55.010 53.050 0.068 0.000 0.853 239 N CB -0.649 37.863 38.487 0.042 0.000 1.008 239 N HN 0.730 nan 8.380 nan 0.000 0.424 240 H N -0.301 118.748 119.070 -0.035 0.000 2.319 240 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 240 H C 1.517 176.783 175.328 -0.103 0.000 1.092 240 H CA 1.726 57.692 56.048 -0.136 0.000 1.302 240 H CB -0.352 29.235 29.762 -0.291 0.000 1.373 240 H HN 0.113 nan 8.280 nan 0.000 0.497 241 F N -0.722 119.252 119.950 0.041 0.000 2.293 241 F HA -0.032 4.495 4.527 0.000 0.000 0.297 241 F C 2.607 178.352 175.800 -0.091 0.000 1.089 241 F CA 0.701 58.730 58.000 0.049 0.000 1.377 241 F CB -0.618 38.543 39.000 0.269 0.000 1.051 241 F HN 0.043 nan 8.300 nan 0.000 0.511 242 V N 0.103 120.061 119.914 0.073 0.000 2.324 242 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 242 V C 2.451 178.488 176.094 -0.095 0.000 1.060 242 V CA 2.256 64.514 62.300 -0.069 0.000 1.042 242 V CB -0.488 31.304 31.823 -0.051 0.000 0.650 242 V HN 0.236 nan 8.190 nan 0.000 0.450 243 E N 0.247 120.404 120.200 -0.071 0.000 2.106 243 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 243 E C 2.132 178.683 176.600 -0.081 0.000 0.984 243 E CA 1.453 57.804 56.400 -0.081 0.000 0.806 243 E CB -0.225 29.428 29.700 -0.077 0.000 0.750 243 E HN 0.637 nan 8.360 nan 0.000 0.458 244 E N -0.978 119.178 120.200 -0.073 0.000 2.038 244 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 244 E C 2.241 178.850 176.600 0.015 0.000 1.000 244 E CA 1.777 58.197 56.400 0.034 0.000 0.803 244 E CB -0.407 29.470 29.700 0.294 0.000 0.750 244 E HN 0.459 nan 8.360 nan 0.000 0.448 245 F N 1.807 121.683 119.950 -0.123 0.000 2.126 245 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 245 F C 2.341 178.108 175.800 -0.055 0.000 1.096 245 F CA 1.891 59.792 58.000 -0.165 0.000 1.255 245 F CB -0.948 37.795 39.000 -0.428 0.000 0.997 245 F HN -0.028 nan 8.300 nan 0.000 0.479 246 K N -0.826 119.521 120.400 -0.089 0.000 2.044 246 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 246 K C 2.423 179.003 176.600 -0.034 0.000 1.049 246 K CA 1.940 58.191 56.287 -0.060 0.000 0.927 246 K CB -0.364 32.096 32.500 -0.067 0.000 0.713 246 K HN 0.562 nan 8.250 nan 0.000 0.443 247 R N 0.730 121.206 120.500 -0.041 0.000 2.062 247 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 247 R C 2.561 178.827 176.300 -0.057 0.000 1.136 247 R CA 2.173 58.251 56.100 -0.036 0.000 0.948 247 R CB -0.143 30.139 30.300 -0.029 0.000 0.845 247 R HN 0.049 nan 8.270 nan 0.000 0.430 248 K N -0.014 120.316 120.400 -0.116 0.000 2.103 248 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 248 K C 1.654 178.059 176.600 -0.325 0.000 1.052 248 K CA 1.682 57.813 56.287 -0.261 0.000 0.945 248 K CB -0.688 31.572 32.500 -0.399 0.000 0.722 248 K HN 0.491 nan 8.250 nan 0.000 0.443 249 H N -1.441 117.659 119.070 0.050 0.000 2.755 249 H HA 0.226 4.782 4.556 0.000 0.000 0.273 249 H C 1.327 176.679 175.328 0.040 0.000 1.055 249 H CA 0.713 56.792 56.048 0.052 0.000 1.191 249 H CB 0.711 30.515 29.762 0.070 0.000 1.536 249 H HN 0.561 nan 8.280 nan 0.000 0.529 250 K N 0.182 120.635 120.400 0.088 0.000 3.130 250 K HA -0.205 4.115 4.320 -0.000 0.000 0.282 250 K C 0.463 177.100 176.600 0.062 0.000 1.145 250 K CA 1.779 58.099 56.287 0.057 0.000 0.831 250 K CB -2.987 29.544 32.500 0.052 0.000 1.226 250 K HN 0.834 nan 8.250 nan 0.000 0.478 251 K N 0.680 121.123 120.400 0.072 0.000 2.371 251 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 251 K C -0.807 175.741 176.600 -0.087 0.000 0.934 251 K CA -0.112 56.204 56.287 0.049 0.000 0.798 251 K CB 1.696 34.302 32.500 0.176 0.000 1.204 251 K HN 0.671 nan 8.250 nan 0.000 0.427 252 D N 1.348 121.660 120.400 -0.148 0.000 2.280 252 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 252 D C 0.873 176.876 176.300 -0.494 0.000 1.082 252 D CA -0.613 53.243 54.000 -0.240 0.000 0.834 252 D CB 0.914 41.633 40.800 -0.134 0.000 1.100 252 D HN 0.529 nan 8.370 nan 0.000 0.486 253 I N 0.693 120.917 120.570 -0.577 0.000 3.793 253 I HA 0.102 4.272 4.170 -0.000 0.000 0.315 253 I C 1.185 177.090 176.117 -0.354 0.000 1.275 253 I CA -0.220 60.620 61.300 -0.766 0.000 1.214 253 I CB 0.220 37.815 38.000 -0.674 0.000 1.018 253 I HN 0.084 nan 8.210 nan 0.000 0.439 254 S N 1.554 117.118 115.700 -0.227 0.000 2.365 254 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 254 S C 1.910 176.466 174.600 -0.073 0.000 1.039 254 S CA 2.208 60.339 58.200 -0.116 0.000 1.033 254 S CB -0.575 62.575 63.200 -0.085 0.000 0.887 254 S HN 0.827 nan 8.310 nan 0.000 0.447 255 Q N 1.163 120.922 119.800 -0.067 0.000 2.620 255 Q HA 0.353 4.693 4.340 -0.000 0.000 0.333 255 Q C -0.067 175.946 176.000 0.021 0.000 1.017 255 Q CA -0.211 55.583 55.803 -0.015 0.000 0.962 255 Q CB -0.610 28.128 28.738 -0.001 0.000 1.297 255 Q HN 0.362 nan 8.270 nan 0.000 0.419 256 N N -0.173 118.536 118.700 0.016 0.000 2.577 256 N HA 0.296 5.036 4.740 -0.000 0.000 0.275 256 N C 0.904 176.445 175.510 0.051 0.000 1.091 256 N CA 0.661 53.754 53.050 0.072 0.000 0.843 256 N CB 1.426 40.009 38.487 0.160 0.000 1.295 256 N HN 0.345 nan 8.380 nan 0.000 0.530 257 K N 2.400 122.828 120.400 0.047 0.000 2.009 257 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 257 K C 2.218 178.842 176.600 0.040 0.000 1.049 257 K CA 2.343 58.653 56.287 0.037 0.000 0.929 257 K CB -1.118 31.402 32.500 0.034 0.000 0.714 257 K HN 0.653 nan 8.250 nan 0.000 0.440 258 R N 0.282 120.810 120.500 0.047 0.000 2.075 258 R HA 0.340 4.680 4.340 -0.000 0.000 0.232 258 R C 2.810 179.140 176.300 0.051 0.000 1.126 258 R CA 1.945 58.072 56.100 0.044 0.000 0.963 258 R CB -1.469 28.856 30.300 0.041 0.000 0.858 258 R HN 0.889 nan 8.270 nan 0.000 0.435 259 A N 0.406 123.269 122.820 0.072 0.000 1.933 259 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 259 A C 2.540 180.149 177.584 0.041 0.000 1.175 259 A CA 1.659 53.743 52.037 0.079 0.000 0.628 259 A CB -0.304 18.784 19.000 0.146 0.000 0.814 259 A HN 0.347 nan 8.150 nan 0.000 0.444 260 V N -0.107 119.824 119.914 0.028 0.000 2.323 260 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 260 V C 2.606 178.720 176.094 0.033 0.000 1.041 260 V CA 1.991 64.303 62.300 0.021 0.000 1.025 260 V CB -0.803 31.028 31.823 0.014 0.000 0.656 260 V HN 0.570 nan 8.190 nan 0.000 0.451 261 R N 0.857 121.376 120.500 0.033 0.000 2.117 261 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 261 R C 2.284 178.601 176.300 0.029 0.000 1.143 261 R CA 1.637 57.757 56.100 0.032 0.000 0.968 261 R CB -0.608 29.710 30.300 0.030 0.000 0.863 261 R HN 0.362 nan 8.270 nan 0.000 0.444 262 R N -0.175 120.342 120.500 0.029 0.000 2.073 262 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 262 R C 2.189 178.502 176.300 0.023 0.000 1.120 262 R CA 1.285 57.400 56.100 0.024 0.000 0.967 262 R CB -0.874 29.444 30.300 0.030 0.000 0.862 262 R HN 0.259 nan 8.270 nan 0.000 0.436 263 L N 1.442 122.685 121.223 0.033 0.000 2.093 263 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 263 L C 2.599 179.500 176.870 0.051 0.000 1.085 263 L CA 1.626 56.491 54.840 0.041 0.000 0.755 263 L CB -0.439 41.650 42.059 0.050 0.000 0.904 263 L HN 0.008 nan 8.230 nan 0.000 0.435 264 R N -1.184 119.349 120.500 0.055 0.000 2.083 264 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 264 R C 2.026 178.353 176.300 0.045 0.000 1.137 264 R CA 2.076 58.214 56.100 0.064 0.000 0.951 264 R CB -0.549 29.786 30.300 0.057 0.000 0.851 264 R HN 0.394 nan 8.270 nan 0.000 0.434 265 T N 0.704 115.273 114.554 0.025 0.000 2.684 265 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 265 T C 1.806 176.501 174.700 -0.008 0.000 1.036 265 T CA 1.616 63.721 62.100 0.008 0.000 1.148 265 T CB -0.365 68.503 68.868 0.001 0.000 0.863 265 T HN 0.511 nan 8.240 nan 0.000 0.436 266 A N 0.275 123.083 122.820 -0.019 0.000 1.972 266 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 266 A C 2.671 180.230 177.584 -0.041 0.000 1.169 266 A CA 1.501 53.506 52.037 -0.053 0.000 0.635 266 A CB -1.181 17.767 19.000 -0.088 0.000 0.810 266 A HN 0.654 nan 8.150 nan 0.000 0.446 267 C N -0.757 118.551 119.300 0.013 0.000 2.457 267 C HA -0.024 4.436 4.460 -0.000 0.000 0.278 267 C C 2.576 177.583 174.990 0.028 0.000 1.309 267 C CA 0.934 59.996 59.018 0.072 0.000 1.735 267 C CB -1.189 26.656 27.740 0.175 0.000 1.992 267 C HN 0.696 nan 8.230 nan 0.000 0.493 268 E N 0.729 120.939 120.200 0.017 0.000 2.077 268 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 268 E C 2.289 178.865 176.600 -0.040 0.000 0.989 268 E CA 1.043 57.440 56.400 -0.004 0.000 0.800 268 E CB -0.164 29.540 29.700 0.007 0.000 0.746 268 E HN 0.385 nan 8.360 nan 0.000 0.452 269 R N 1.280 121.755 120.500 -0.042 0.000 2.066 269 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 269 R C 2.032 178.286 176.300 -0.076 0.000 1.131 269 R CA 1.754 57.820 56.100 -0.057 0.000 0.955 269 R CB -0.810 29.457 30.300 -0.056 0.000 0.851 269 R HN 0.153 nan 8.270 nan 0.000 0.432 270 A N 0.983 123.756 122.820 -0.078 0.000 1.877 270 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 270 A C 2.157 179.637 177.584 -0.173 0.000 1.186 270 A CA 1.893 53.874 52.037 -0.093 0.000 0.620 270 A CB -0.672 18.302 19.000 -0.044 0.000 0.822 270 A HN 0.462 nan 8.150 nan 0.000 0.443 271 K N -0.476 119.780 120.400 -0.241 0.000 2.020 271 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 271 K C 2.471 178.910 176.600 -0.268 0.000 1.050 271 K CA 2.246 58.270 56.287 -0.438 0.000 0.929 271 K CB -0.387 31.916 32.500 -0.327 0.000 0.714 271 K HN 0.394 nan 8.250 nan 0.000 0.443 272 R N 0.529 120.940 120.500 -0.150 0.000 2.083 272 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 272 R C 2.374 178.623 176.300 -0.085 0.000 1.137 272 R CA 2.379 58.421 56.100 -0.096 0.000 0.951 272 R CB -2.005 28.254 30.300 -0.069 0.000 0.851 272 R HN 0.496 nan 8.270 nan 0.000 0.434 273 T N 1.633 116.135 114.554 -0.087 0.000 2.699 273 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 273 T C 1.960 176.623 174.700 -0.063 0.000 1.036 273 T CA 1.537 63.597 62.100 -0.067 0.000 1.147 273 T CB -0.310 68.521 68.868 -0.062 0.000 0.862 273 T HN 0.380 nan 8.240 nan 0.000 0.446 274 L N 1.018 122.184 121.223 -0.095 0.000 2.549 274 L HA -0.009 4.331 4.340 -0.000 0.000 0.229 274 L C 2.529 179.391 176.870 -0.013 0.000 1.158 274 L CA 0.411 55.214 54.840 -0.063 0.000 0.842 274 L CB -0.486 41.498 42.059 -0.124 0.000 0.952 274 L HN 0.216 nan 8.230 nan 0.000 0.452 275 S N -0.525 115.160 115.700 -0.024 0.000 2.428 275 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 275 S C 1.920 176.513 174.600 -0.011 0.000 1.014 275 S CA 1.426 59.623 58.200 -0.005 0.000 0.957 275 S CB 0.060 63.252 63.200 -0.013 0.000 0.784 275 S HN 0.623 nan 8.310 nan 0.000 0.499 276 S N -0.681 115.008 115.700 -0.017 0.000 2.632 276 S HA 0.361 4.831 4.470 -0.000 0.000 0.237 276 S C 0.367 174.959 174.600 -0.013 0.000 1.037 276 S CA -0.568 57.623 58.200 -0.016 0.000 1.009 276 S CB 0.594 63.783 63.200 -0.019 0.000 0.974 276 S HN 0.140 nan 8.310 nan 0.000 0.544 277 S N 1.622 117.315 115.700 -0.012 0.000 2.568 277 S HA 0.498 4.968 4.470 -0.000 0.000 0.293 277 S C 0.770 175.372 174.600 0.003 0.000 1.089 277 S CA -0.338 57.858 58.200 -0.007 0.000 0.945 277 S CB 1.805 64.998 63.200 -0.011 0.000 1.077 277 S HN 0.443 nan 8.310 nan 0.000 0.485 278 T N -1.329 113.230 114.554 0.009 0.000 3.100 278 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 278 T C 0.346 175.064 174.700 0.030 0.000 1.118 278 T CA 0.222 62.334 62.100 0.021 0.000 1.058 278 T CB -0.232 68.646 68.868 0.015 0.000 0.953 278 T HN 0.638 nan 8.240 nan 0.000 0.515 279 Q N 0.399 120.212 119.800 0.021 0.000 2.511 279 Q HA 0.763 5.103 4.340 -0.000 0.000 0.289 279 Q C -1.982 174.025 176.000 0.011 0.000 1.021 279 Q CA -1.324 54.496 55.803 0.028 0.000 0.785 279 Q CB 1.671 30.429 28.738 0.033 0.000 1.472 279 Q HN 0.246 nan 8.270 nan 0.000 0.411 280 A N 0.680 123.511 122.820 0.018 0.000 2.520 280 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 280 A C -1.065 176.516 177.584 -0.005 0.000 1.051 280 A CA -0.549 51.484 52.037 -0.007 0.000 0.690 280 A CB 1.906 20.890 19.000 -0.026 0.000 1.281 280 A HN 0.604 nan 8.150 nan 0.000 0.402 281 S N 0.482 116.156 115.700 -0.043 0.000 2.578 281 S HA 0.698 5.168 4.470 -0.000 0.000 0.283 281 S C -0.637 173.874 174.600 -0.149 0.000 1.195 281 S CA -0.305 57.847 58.200 -0.080 0.000 1.050 281 S CB 0.808 63.962 63.200 -0.077 0.000 1.012 281 S HN 0.500 nan 8.310 nan 0.000 0.511 282 L N 2.657 123.734 121.223 -0.244 0.000 2.346 282 L HA 0.491 4.831 4.340 -0.000 0.000 0.276 282 L C -0.053 176.569 176.870 -0.413 0.000 1.006 282 L CA 0.029 54.663 54.840 -0.342 0.000 0.817 282 L CB 1.446 43.192 42.059 -0.521 0.000 1.272 282 L HN 0.638 nan 8.230 nan 0.000 0.421 283 E N 5.125 125.067 120.200 -0.429 0.000 2.621 283 E HA 0.373 4.723 4.350 -0.000 0.000 0.263 283 E C -1.246 175.047 176.600 -0.511 0.000 1.033 283 E CA -0.149 55.812 56.400 -0.733 0.000 0.778 283 E CB 1.705 30.898 29.700 -0.845 0.000 1.426 283 E HN 0.393 nan 8.360 nan 0.000 0.394 284 I N 2.077 122.457 120.570 -0.317 0.000 2.330 284 I HA 0.184 4.354 4.170 -0.000 0.000 0.286 284 I C -0.046 176.095 176.117 0.040 0.000 1.025 284 I CA -0.813 60.435 61.300 -0.086 0.000 1.197 284 I CB 0.869 38.889 38.000 0.033 0.000 1.358 284 I HN 0.196 nan 8.210 nan 0.000 0.467 285 D N 4.753 125.180 120.400 0.044 0.000 2.424 285 D HA 0.038 4.678 4.640 -0.000 0.000 0.244 285 D C 0.528 176.892 176.300 0.106 0.000 1.134 285 D CA 0.442 54.528 54.000 0.144 0.000 0.881 285 D CB 0.790 41.653 40.800 0.106 0.000 1.191 285 D HN 0.549 nan 8.370 nan 0.000 0.445 286 S N 0.742 116.508 115.700 0.109 0.000 3.336 286 S HA -0.231 4.239 4.470 -0.000 0.000 0.362 286 S C 1.114 175.755 174.600 0.069 0.000 0.941 286 S CA -0.066 58.171 58.200 0.061 0.000 1.297 286 S CB -0.952 62.263 63.200 0.026 0.000 0.915 286 S HN 0.507 nan 8.310 nan 0.000 0.527 287 L N 0.486 121.775 121.223 0.110 0.000 1.961 287 L HA 0.323 4.663 4.340 -0.000 0.000 0.210 287 L C 0.553 177.518 176.870 0.159 0.000 1.072 287 L CA 2.014 56.927 54.840 0.122 0.000 0.749 287 L CB -0.049 42.091 42.059 0.136 0.000 0.889 287 L HN 0.573 nan 8.230 nan 0.000 0.432 288 F N 0.186 120.113 119.950 -0.038 0.000 2.518 288 F HA 0.499 5.026 4.527 -0.000 0.000 0.323 288 F C 0.684 176.452 175.800 -0.054 0.000 1.129 288 F CA -0.167 57.803 58.000 -0.049 0.000 0.920 288 F CB 0.715 39.673 39.000 -0.069 0.000 1.160 288 F HN 0.301 nan 8.300 nan 0.000 0.440 289 E N 2.587 122.392 120.200 -0.659 0.000 2.403 289 E HA -0.048 4.302 4.350 -0.000 0.000 0.241 289 E C 1.284 177.730 176.600 -0.256 0.000 1.201 289 E CA 1.382 57.442 56.400 -0.567 0.000 0.721 289 E CB -2.441 26.762 29.700 -0.828 0.000 1.245 289 E HN 2.541 nan 8.360 nan 0.000 0.392 290 G N -1.929 106.779 108.800 -0.152 0.000 2.136 290 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.242 290 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.242 290 G C 0.322 175.188 174.900 -0.057 0.000 0.989 290 G CA 0.189 45.240 45.100 -0.082 0.000 0.682 290 G HN 1.414 nan 8.290 nan 0.000 0.522 291 I N 1.098 121.635 120.570 -0.055 0.000 2.377 291 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 291 I C -0.508 175.633 176.117 0.040 0.000 0.987 291 I CA -1.041 60.216 61.300 -0.072 0.000 1.185 291 I CB 1.303 39.158 38.000 -0.242 0.000 1.341 291 I HN -0.114 nan 8.210 nan 0.000 0.455 292 D N 5.462 125.915 120.400 0.089 0.000 2.350 292 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 292 D C -0.780 175.774 176.300 0.424 0.000 1.119 292 D CA 0.319 54.476 54.000 0.262 0.000 0.886 292 D CB 1.161 42.058 40.800 0.163 0.000 1.195 292 D HN 0.196 nan 8.370 nan 0.000 0.437 293 F N 3.349 123.483 119.950 0.306 0.000 2.434 293 F HA 0.296 4.823 4.527 -0.000 0.000 0.367 293 F C -1.404 174.555 175.800 0.265 0.000 1.093 293 F CA -0.903 57.253 58.000 0.260 0.000 1.085 293 F CB 0.174 39.248 39.000 0.123 0.000 1.322 293 F HN 0.220 nan 8.300 nan 0.000 0.452 294 Y N 4.028 124.175 120.300 -0.255 0.000 2.334 294 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 294 Y C 0.570 176.215 175.900 -0.426 0.000 0.960 294 Y CA -0.689 57.236 58.100 -0.293 0.000 1.164 294 Y CB 2.099 40.488 38.460 -0.119 0.000 1.155 294 Y HN 0.533 nan 8.280 nan 0.000 0.478 295 T N 1.419 115.740 114.554 -0.388 0.000 2.671 295 T HA 0.670 5.020 4.350 -0.000 0.000 0.300 295 T C -1.209 173.405 174.700 -0.143 0.000 1.238 295 T CA -0.592 61.335 62.100 -0.288 0.000 1.020 295 T CB 1.330 69.926 68.868 -0.454 0.000 1.503 295 T HN 0.589 nan 8.240 nan 0.000 0.497 296 S N 0.459 116.171 115.700 0.020 0.000 2.618 296 S HA 0.860 5.330 4.470 -0.000 0.000 0.277 296 S C -1.339 173.402 174.600 0.236 0.000 1.138 296 S CA -0.809 57.440 58.200 0.083 0.000 0.844 296 S CB 1.598 64.829 63.200 0.051 0.000 1.127 296 S HN 0.965 nan 8.310 nan 0.000 0.474 297 I N 1.555 122.256 120.570 0.218 0.000 2.656 297 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 297 I C -0.320 175.876 176.117 0.132 0.000 1.144 297 I CA -0.363 61.073 61.300 0.225 0.000 1.038 297 I CB 2.337 40.538 38.000 0.336 0.000 1.244 297 I HN 1.064 nan 8.210 nan 0.000 0.420 298 T N 2.912 117.531 114.554 0.108 0.000 2.899 298 T HA 0.312 4.662 4.350 -0.000 0.000 0.284 298 T C 1.096 175.869 174.700 0.121 0.000 1.004 298 T CA -0.406 61.747 62.100 0.088 0.000 1.043 298 T CB 1.554 70.462 68.868 0.065 0.000 1.013 298 T HN 0.829 nan 8.240 nan 0.000 0.518 299 R N 0.871 121.438 120.500 0.111 0.000 2.091 299 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 299 R C 2.449 178.848 176.300 0.166 0.000 1.136 299 R CA 1.575 57.777 56.100 0.170 0.000 0.959 299 R CB -1.059 29.305 30.300 0.108 0.000 0.856 299 R HN 0.843 nan 8.270 nan 0.000 0.437 300 A N 1.107 123.978 122.820 0.084 0.000 1.908 300 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 300 A C 2.191 179.799 177.584 0.040 0.000 1.181 300 A CA 1.681 53.744 52.037 0.044 0.000 0.627 300 A CB -0.549 18.464 19.000 0.022 0.000 0.818 300 A HN 0.330 nan 8.150 nan 0.000 0.445 301 R N -0.908 119.621 120.500 0.049 0.000 2.073 301 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 301 R C 1.814 178.119 176.300 0.008 0.000 1.134 301 R CA 2.019 58.118 56.100 -0.000 0.000 0.952 301 R CB -0.963 29.322 30.300 -0.026 0.000 0.850 301 R HN 0.542 nan 8.270 nan 0.000 0.433 302 F N 1.458 121.385 119.950 -0.039 0.000 2.095 302 F HA -0.142 4.385 4.527 0.000 0.000 0.298 302 F C 1.675 177.558 175.800 0.139 0.000 1.104 302 F CA 2.004 60.017 58.000 0.020 0.000 1.232 302 F CB -0.430 38.618 39.000 0.081 0.000 0.987 302 F HN 0.140 nan 8.300 nan 0.000 0.475 303 E N -0.199 119.920 120.200 -0.136 0.000 2.097 303 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 303 E C 2.080 178.648 176.600 -0.054 0.000 1.000 303 E CA 1.591 57.919 56.400 -0.120 0.000 0.804 303 E CB -0.290 29.349 29.700 -0.102 0.000 0.740 303 E HN 0.434 nan 8.360 nan 0.000 0.454 304 E N 0.992 121.156 120.200 -0.060 0.000 2.106 304 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 304 E C 1.908 178.456 176.600 -0.087 0.000 0.984 304 E CA 0.841 57.209 56.400 -0.054 0.000 0.806 304 E CB -0.204 29.468 29.700 -0.045 0.000 0.750 304 E HN 0.217 nan 8.360 nan 0.000 0.458 305 L N -0.585 120.561 121.223 -0.129 0.000 2.127 305 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 305 L C 1.466 178.233 176.870 -0.172 0.000 1.089 305 L CA 0.927 55.679 54.840 -0.145 0.000 0.757 305 L CB -0.137 41.828 42.059 -0.156 0.000 0.899 305 L HN 0.276 nan 8.230 nan 0.000 0.434 306 C N -1.205 117.961 119.300 -0.224 0.000 2.863 306 C HA 0.128 4.588 4.460 -0.000 0.000 0.284 306 C C 2.492 177.371 174.990 -0.186 0.000 1.426 306 C CA -0.095 58.716 59.018 -0.345 0.000 1.782 306 C CB -1.050 26.346 27.740 -0.572 0.000 2.554 306 C HN 0.572 nan 8.230 nan 0.000 0.566 307 S N 2.640 118.306 115.700 -0.058 0.000 2.370 307 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 307 S C 1.648 176.259 174.600 0.018 0.000 1.033 307 S CA 2.262 60.485 58.200 0.037 0.000 1.011 307 S CB -0.422 62.779 63.200 0.001 0.000 0.852 307 S HN 0.768 nan 8.310 nan 0.000 0.457 308 D N 2.418 122.780 120.400 -0.063 0.000 2.117 308 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 308 D C 2.093 178.327 176.300 -0.110 0.000 0.982 308 D CA 1.060 55.016 54.000 -0.072 0.000 0.828 308 D CB -0.745 39.999 40.800 -0.092 0.000 0.967 308 D HN 0.516 nan 8.370 nan 0.000 0.464 309 L N -1.068 119.997 121.223 -0.263 0.000 2.131 309 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 309 L C 2.570 179.337 176.870 -0.172 0.000 1.092 309 L CA 0.808 55.398 54.840 -0.416 0.000 0.759 309 L CB -0.441 40.979 42.059 -1.066 0.000 0.903 309 L HN -0.106 nan 8.230 nan 0.000 0.435 310 F N -0.155 119.806 119.950 0.019 0.000 2.149 310 F HA -0.058 4.469 4.527 -0.000 0.000 0.294 310 F C 2.773 178.609 175.800 0.060 0.000 1.095 310 F CA 0.961 59.025 58.000 0.107 0.000 1.276 310 F CB -0.524 38.513 39.000 0.061 0.000 1.023 310 F HN -0.147 nan 8.300 nan 0.000 0.480 311 R N 0.419 121.045 120.500 0.211 0.000 2.127 311 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 311 R C 2.393 178.750 176.300 0.095 0.000 1.134 311 R CA 1.569 57.738 56.100 0.116 0.000 0.975 311 R CB -0.349 29.989 30.300 0.065 0.000 0.865 311 R HN 0.368 nan 8.270 nan 0.000 0.447 312 S N -0.648 115.105 115.700 0.088 0.000 2.469 312 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 312 S C 1.860 176.559 174.600 0.164 0.000 0.998 312 S CA 1.417 59.666 58.200 0.081 0.000 0.957 312 S CB -0.524 62.698 63.200 0.037 0.000 0.764 312 S HN 0.529 nan 8.310 nan 0.000 0.514 313 T N 0.200 114.903 114.554 0.249 0.000 2.977 313 T HA 0.125 4.475 4.350 -0.000 0.000 0.271 313 T C 1.541 176.487 174.700 0.410 0.000 1.105 313 T CA 0.852 63.219 62.100 0.445 0.000 1.116 313 T CB -0.646 68.485 68.868 0.437 0.000 0.878 313 T HN 0.459 nan 8.240 nan 0.000 0.509 314 L N -0.139 121.173 121.223 0.148 0.000 2.446 314 L HA 0.203 4.543 4.340 -0.000 0.000 0.219 314 L C 2.760 179.555 176.870 -0.125 0.000 1.116 314 L CA 0.463 55.253 54.840 -0.083 0.000 0.844 314 L CB -0.338 41.563 42.059 -0.263 0.000 0.970 314 L HN 0.279 nan 8.230 nan 0.000 0.457 315 E N 0.941 121.122 120.200 -0.032 0.000 2.033 315 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 315 E C -0.678 175.866 176.600 -0.094 0.000 1.011 315 E CA 1.674 58.043 56.400 -0.051 0.000 0.815 315 E CB -0.920 28.768 29.700 -0.019 0.000 0.755 315 E HN 0.411 nan 8.360 nan 0.000 0.451 316 P HA -0.099 nan 4.420 nan 0.000 0.222 316 P C 1.480 178.679 177.300 -0.168 0.000 1.147 316 P CA 0.955 63.907 63.100 -0.246 0.000 0.790 316 P CB 0.072 31.426 31.700 -0.577 0.000 0.780 317 V N 0.982 120.829 119.914 -0.113 0.000 2.261 317 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 317 V C 2.600 178.681 176.094 -0.022 0.000 1.047 317 V CA 1.942 64.224 62.300 -0.030 0.000 1.015 317 V CB -1.229 30.535 31.823 -0.099 0.000 0.642 317 V HN 0.129 nan 8.190 nan 0.000 0.446 318 E N -0.136 120.012 120.200 -0.088 0.000 2.110 318 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 318 E C 2.223 178.836 176.600 0.021 0.000 0.988 318 E CA 1.443 57.849 56.400 0.009 0.000 0.804 318 E CB -0.123 29.579 29.700 0.004 0.000 0.745 318 E HN 0.527 nan 8.360 nan 0.000 0.458 319 K N 0.945 121.333 120.400 -0.019 0.000 2.009 319 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 319 K C 2.058 178.656 176.600 -0.003 0.000 1.049 319 K CA 1.458 57.733 56.287 -0.020 0.000 0.929 319 K CB -0.194 32.274 32.500 -0.053 0.000 0.714 319 K HN 0.086 nan 8.250 nan 0.000 0.440 320 A N 0.904 123.721 122.820 -0.005 0.000 1.940 320 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 320 A C 2.153 179.773 177.584 0.060 0.000 1.176 320 A CA 1.564 53.614 52.037 0.022 0.000 0.631 320 A CB -0.680 18.334 19.000 0.024 0.000 0.814 320 A HN 0.364 nan 8.150 nan 0.000 0.446 321 L N -1.361 119.916 121.223 0.089 0.000 2.093 321 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 321 L C 2.868 179.784 176.870 0.077 0.000 1.085 321 L CA 1.270 56.177 54.840 0.112 0.000 0.755 321 L CB -0.385 41.775 42.059 0.168 0.000 0.904 321 L HN 0.348 nan 8.230 nan 0.000 0.435 322 R N -0.094 120.440 120.500 0.058 0.000 2.062 322 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 322 R C 1.973 178.293 176.300 0.034 0.000 1.136 322 R CA 1.649 57.773 56.100 0.041 0.000 0.948 322 R CB -0.347 29.970 30.300 0.029 0.000 0.845 322 R HN 0.350 nan 8.270 nan 0.000 0.430 323 D N 0.528 120.946 120.400 0.029 0.000 2.123 323 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 323 D C 1.645 177.966 176.300 0.035 0.000 0.992 323 D CA 1.511 55.527 54.000 0.026 0.000 0.833 323 D CB -0.214 40.599 40.800 0.022 0.000 0.954 323 D HN 0.266 nan 8.370 nan 0.000 0.455 324 A N 0.290 123.136 122.820 0.044 0.000 2.119 324 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 324 A C 0.966 178.577 177.584 0.045 0.000 1.153 324 A CA 0.782 52.848 52.037 0.049 0.000 0.692 324 A CB -0.341 18.696 19.000 0.061 0.000 0.799 324 A HN 0.222 nan 8.150 nan 0.000 0.458 325 K N -1.903 118.523 120.400 0.042 0.000 3.071 325 K HA -0.150 4.170 4.320 -0.000 0.000 0.265 325 K C -0.705 175.919 176.600 0.040 0.000 1.060 325 K CA 0.737 57.047 56.287 0.037 0.000 0.767 325 K CB -1.902 30.616 32.500 0.030 0.000 1.241 325 K HN 0.553 nan 8.250 nan 0.000 0.486 326 L N -0.309 120.945 121.223 0.051 0.000 2.330 326 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 326 L C 0.504 177.411 176.870 0.061 0.000 1.013 326 L CA -0.993 53.879 54.840 0.052 0.000 0.816 326 L CB 1.321 43.415 42.059 0.058 0.000 1.287 326 L HN 0.079 nan 8.230 nan 0.000 0.435 327 D N 0.727 121.154 120.400 0.046 0.000 2.253 327 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 327 D C 0.594 176.939 176.300 0.075 0.000 1.049 327 D CA -0.365 53.661 54.000 0.043 0.000 0.929 327 D CB 1.887 42.694 40.800 0.011 0.000 1.176 327 D HN 0.580 nan 8.370 nan 0.000 0.437 328 K N 1.371 121.819 120.400 0.081 0.000 2.152 328 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 328 K C 1.461 178.171 176.600 0.184 0.000 1.048 328 K CA 1.326 57.733 56.287 0.200 0.000 0.933 328 K CB -0.173 32.257 32.500 -0.116 0.000 0.721 328 K HN 0.238 nan 8.250 nan 0.000 0.447 329 A N 1.265 124.108 122.820 0.039 0.000 2.216 329 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 329 A C 1.661 179.201 177.584 -0.074 0.000 1.160 329 A CA 0.930 52.965 52.037 -0.003 0.000 0.725 329 A CB -0.308 18.679 19.000 -0.023 0.000 0.784 329 A HN 0.515 nan 8.150 nan 0.000 0.472 330 Q N -0.654 119.093 119.800 -0.087 0.000 2.356 330 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 330 Q C -0.394 175.351 176.000 -0.425 0.000 0.901 330 Q CA -0.164 55.510 55.803 -0.216 0.000 0.938 330 Q CB 0.423 29.113 28.738 -0.080 0.000 1.081 330 Q HN 0.448 nan 8.270 nan 0.000 0.517 331 I N 1.618 122.030 120.570 -0.263 0.000 2.379 331 I HA -0.012 4.158 4.170 -0.000 0.000 0.290 331 I C 1.109 177.003 176.117 -0.372 0.000 1.063 331 I CA 0.317 61.448 61.300 -0.281 0.000 1.351 331 I CB 0.519 38.379 38.000 -0.234 0.000 1.410 331 I HN 0.216 nan 8.210 nan 0.000 0.505 332 H N 3.894 122.917 119.070 -0.078 0.000 2.465 332 H HA 0.192 4.748 4.556 -0.000 0.000 0.289 332 H C -0.294 174.972 175.328 -0.103 0.000 1.022 332 H CA 0.574 56.579 56.048 -0.073 0.000 1.340 332 H CB 0.936 30.669 29.762 -0.048 0.000 1.437 332 H HN 0.510 nan 8.280 nan 0.000 0.539 333 D N 0.570 120.954 120.400 -0.026 0.000 2.819 333 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 333 D C -0.526 175.691 176.300 -0.138 0.000 1.160 333 D CA -0.386 53.573 54.000 -0.068 0.000 0.858 333 D CB 3.067 43.857 40.800 -0.017 0.000 1.610 333 D HN -0.028 nan 8.370 nan 0.000 0.481 334 L N 1.154 122.278 121.223 -0.165 0.000 2.362 334 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 334 L C -0.685 176.094 176.870 -0.152 0.000 0.998 334 L CA -0.991 53.749 54.840 -0.167 0.000 0.820 334 L CB 2.271 44.205 42.059 -0.209 0.000 1.270 334 L HN 0.034 nan 8.230 nan 0.000 0.415 335 V N 4.407 124.273 119.914 -0.080 0.000 2.487 335 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 335 V C -0.300 175.816 176.094 0.037 0.000 1.028 335 V CA -0.567 61.673 62.300 -0.100 0.000 0.860 335 V CB 2.250 34.058 31.823 -0.025 0.000 0.991 335 V HN 0.442 nan 8.190 nan 0.000 0.427 336 L N 6.201 127.434 121.223 0.017 0.000 2.272 336 L HA 0.681 5.021 4.340 -0.000 0.000 0.289 336 L C -0.130 176.839 176.870 0.165 0.000 1.032 336 L CA -0.182 54.730 54.840 0.120 0.000 0.810 336 L CB 1.527 43.611 42.059 0.043 0.000 1.205 336 L HN 0.628 nan 8.230 nan 0.000 0.422 337 V N -0.191 119.848 119.914 0.208 0.000 3.074 337 V HA 1.052 5.172 4.120 -0.000 0.000 0.314 337 V C 0.127 176.327 176.094 0.176 0.000 1.117 337 V CA -0.562 61.846 62.300 0.180 0.000 1.014 337 V CB 1.500 33.420 31.823 0.163 0.000 1.057 337 V HN 0.965 nan 8.190 nan 0.000 0.438 338 G N 0.697 109.593 108.800 0.160 0.000 2.777 338 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 338 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 338 G C 0.635 175.606 174.900 0.118 0.000 1.177 338 G CA -0.111 45.082 45.100 0.154 0.000 0.775 338 G HN 1.961 nan 8.290 nan 0.000 0.613 339 G N 0.153 109.014 108.800 0.103 0.000 2.450 339 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.220 339 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.220 339 G C 2.030 176.950 174.900 0.035 0.000 1.130 339 G CA 1.971 47.103 45.100 0.052 0.000 0.760 339 G HN 1.416 nan 8.290 nan 0.000 0.557 340 S N 0.417 116.138 115.700 0.034 0.000 2.474 340 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 340 S C 2.515 177.140 174.600 0.041 0.000 0.997 340 S CA 1.506 59.713 58.200 0.012 0.000 0.949 340 S CB -0.312 62.872 63.200 -0.028 0.000 0.766 340 S HN 0.720 nan 8.310 nan 0.000 0.517 341 T N 0.447 115.047 114.554 0.075 0.000 3.113 341 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 341 T C 1.469 176.178 174.700 0.017 0.000 1.143 341 T CA 0.393 62.533 62.100 0.066 0.000 1.090 341 T CB -0.274 68.662 68.868 0.113 0.000 0.922 341 T HN 0.337 nan 8.240 nan 0.000 0.521 342 R N 0.440 120.950 120.500 0.016 0.000 2.235 342 R HA 0.236 4.576 4.340 -0.000 0.000 0.213 342 R C 0.459 176.752 176.300 -0.011 0.000 1.059 342 R CA 0.324 56.424 56.100 -0.000 0.000 0.997 342 R CB -0.445 29.854 30.300 -0.001 0.000 0.884 342 R HN 0.466 nan 8.270 nan 0.000 0.462 343 I N 2.786 123.353 120.570 -0.006 0.000 2.587 343 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 343 I C -1.479 174.599 176.117 -0.064 0.000 1.134 343 I CA -1.665 59.632 61.300 -0.006 0.000 1.410 343 I CB 0.935 38.965 38.000 0.049 0.000 1.392 343 I HN -0.199 nan 8.210 nan 0.000 0.545 344 P HA -0.220 nan 4.420 nan 0.000 0.216 344 P C 1.510 178.706 177.300 -0.172 0.000 1.150 344 P CA 1.162 64.204 63.100 -0.096 0.000 0.843 344 P CB 0.203 31.862 31.700 -0.067 0.000 0.787 345 K N -0.080 120.139 120.400 -0.301 0.000 2.057 345 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 345 K C 1.836 178.210 176.600 -0.377 0.000 1.049 345 K CA 1.210 57.207 56.287 -0.483 0.000 0.931 345 K CB -1.270 30.584 32.500 -1.078 0.000 0.714 345 K HN -0.114 nan 8.250 nan 0.000 0.440 346 V N 1.197 120.937 119.914 -0.290 0.000 2.287 346 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 346 V C 2.357 178.325 176.094 -0.210 0.000 1.053 346 V CA 2.174 64.381 62.300 -0.154 0.000 1.027 346 V CB -0.541 31.255 31.823 -0.045 0.000 0.646 346 V HN 0.443 nan 8.190 nan 0.000 0.447 347 Q N -0.497 119.198 119.800 -0.175 0.000 2.079 347 Q HA -0.229 4.111 4.340 -0.000 0.000 0.200 347 Q C 2.379 178.308 176.000 -0.119 0.000 0.974 347 Q CA 1.547 57.259 55.803 -0.152 0.000 0.840 347 Q CB -0.190 28.485 28.738 -0.106 0.000 0.898 347 Q HN 0.562 nan 8.270 nan 0.000 0.430 348 K N 0.611 120.940 120.400 -0.118 0.000 2.026 348 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 348 K C 2.041 178.602 176.600 -0.066 0.000 1.048 348 K CA 1.077 57.311 56.287 -0.089 0.000 0.929 348 K CB -0.115 32.321 32.500 -0.107 0.000 0.713 348 K HN 0.092 nan 8.250 nan 0.000 0.439 349 L N 0.336 121.506 121.223 -0.088 0.000 1.989 349 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 349 L C 2.322 179.196 176.870 0.006 0.000 1.071 349 L CA 0.754 55.571 54.840 -0.038 0.000 0.749 349 L CB -0.442 41.593 42.059 -0.039 0.000 0.890 349 L HN 0.193 nan 8.230 nan 0.000 0.431 350 L N -0.238 120.955 121.223 -0.051 0.000 1.989 350 L HA -0.279 4.061 4.340 -0.000 0.000 0.211 350 L C 2.608 179.586 176.870 0.180 0.000 1.071 350 L CA 1.853 56.702 54.840 0.015 0.000 0.749 350 L CB -0.665 41.272 42.059 -0.204 0.000 0.890 350 L HN 0.269 nan 8.230 nan 0.000 0.431 351 Q N -1.175 118.672 119.800 0.079 0.000 2.084 351 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 351 Q C 1.885 177.946 176.000 0.101 0.000 0.978 351 Q CA 2.077 57.938 55.803 0.098 0.000 0.844 351 Q CB -0.090 28.661 28.738 0.021 0.000 0.898 351 Q HN 0.633 nan 8.270 nan 0.000 0.426 352 D N -0.882 119.556 120.400 0.063 0.000 2.144 352 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 352 D C 1.477 177.800 176.300 0.038 0.000 0.978 352 D CA 0.792 54.815 54.000 0.038 0.000 0.833 352 D CB -0.157 40.654 40.800 0.017 0.000 0.961 352 D HN 0.306 nan 8.370 nan 0.000 0.470 353 F N -0.096 119.794 119.950 -0.100 0.000 2.095 353 F HA -0.045 4.482 4.527 0.000 0.000 0.298 353 F C 1.161 176.780 175.800 -0.302 0.000 1.104 353 F CA 1.266 59.125 58.000 -0.236 0.000 1.232 353 F CB -0.244 38.541 39.000 -0.358 0.000 0.987 353 F HN -0.072 nan 8.300 nan 0.000 0.475 354 F N 1.375 121.359 119.950 0.055 0.000 2.701 354 F HA 0.198 4.725 4.527 -0.000 0.000 0.295 354 F C 0.591 176.350 175.800 -0.068 0.000 1.165 354 F CA -0.200 57.776 58.000 -0.041 0.000 1.399 354 F CB -0.797 38.240 39.000 0.062 0.000 0.996 354 F HN -0.028 nan 8.300 nan 0.000 0.513 355 N N 1.184 119.900 118.700 0.026 0.000 2.725 355 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 355 N C 1.138 176.668 175.510 0.032 0.000 1.031 355 N CA 0.947 54.000 53.050 0.004 0.000 0.720 355 N CB -1.241 37.231 38.487 -0.025 0.000 0.930 355 N HN 0.695 nan 8.380 nan 0.000 0.543 356 G N -0.399 108.430 108.800 0.050 0.000 2.143 356 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.248 356 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.248 356 G C 0.219 175.136 174.900 0.029 0.000 0.991 356 G CA 0.601 45.720 45.100 0.031 0.000 0.689 356 G HN 0.656 nan 8.290 nan 0.000 0.522 357 R N 0.762 121.292 120.500 0.051 0.000 2.623 357 R HA 0.286 4.626 4.340 -0.000 0.000 0.271 357 R C 0.391 176.684 176.300 -0.012 0.000 1.043 357 R CA -0.068 56.039 56.100 0.013 0.000 1.083 357 R CB 0.289 30.584 30.300 -0.008 0.000 0.974 357 R HN 0.283 nan 8.270 nan 0.000 0.436 358 D N 2.893 123.275 120.400 -0.031 0.000 2.378 358 D HA 0.067 4.707 4.640 -0.000 0.000 0.238 358 D C -0.206 176.047 176.300 -0.079 0.000 1.180 358 D CA 0.472 54.444 54.000 -0.046 0.000 0.895 358 D CB 0.625 41.398 40.800 -0.044 0.000 1.192 358 D HN 0.301 nan 8.370 nan 0.000 0.438 359 L N 1.749 122.918 121.223 -0.090 0.000 2.341 359 L HA 0.263 4.603 4.340 -0.000 0.000 0.278 359 L C 0.314 177.074 176.870 -0.184 0.000 1.005 359 L CA -0.896 53.866 54.840 -0.129 0.000 0.818 359 L CB 1.306 43.302 42.059 -0.105 0.000 1.259 359 L HN 0.057 nan 8.230 nan 0.000 0.418 360 N N 4.202 122.712 118.700 -0.315 0.000 2.406 360 N HA 0.062 4.802 4.740 -0.000 0.000 0.265 360 N C 0.348 175.530 175.510 -0.547 0.000 1.203 360 N CA 0.118 52.785 53.050 -0.639 0.000 0.945 360 N CB 0.950 38.728 38.487 -1.182 0.000 1.165 360 N HN 0.695 nan 8.380 nan 0.000 0.485 361 K N -0.925 119.350 120.400 -0.208 0.000 2.618 361 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 361 K C 0.963 177.643 176.600 0.133 0.000 1.445 361 K CA -0.189 56.106 56.287 0.013 0.000 1.034 361 K CB -0.212 32.272 32.500 -0.027 0.000 1.209 361 K HN 0.212 nan 8.250 nan 0.000 0.627 362 S N 0.981 116.800 115.700 0.197 0.000 2.453 362 S HA 0.086 4.556 4.470 -0.000 0.000 0.231 362 S C 0.964 175.604 174.600 0.067 0.000 1.005 362 S CA -0.099 58.174 58.200 0.122 0.000 0.949 362 S CB -0.619 62.646 63.200 0.109 0.000 0.774 362 S HN 0.313 nan 8.310 nan 0.000 0.510 363 I N 3.492 124.095 120.570 0.055 0.000 2.471 363 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 363 I C 0.620 176.730 176.117 -0.011 0.000 1.079 363 I CA -0.524 60.698 61.300 -0.130 0.000 1.398 363 I CB 0.229 37.910 38.000 -0.533 0.000 1.403 363 I HN 0.210 nan 8.210 nan 0.000 0.530 364 N N 9.970 128.662 118.700 -0.012 0.000 2.142 364 N HA -0.086 4.654 4.740 -0.000 0.000 0.282 364 N C -1.492 174.041 175.510 0.039 0.000 1.342 364 N CA -0.645 52.413 53.050 0.013 0.000 0.831 364 N CB 0.906 39.396 38.487 0.004 0.000 1.083 364 N HN 0.372 nan 8.380 nan 0.000 0.492 365 P HA -0.074 nan 4.420 nan 0.000 0.225 365 P C 0.140 177.511 177.300 0.118 0.000 1.148 365 P CA 0.960 64.119 63.100 0.098 0.000 0.779 365 P CB 0.395 32.153 31.700 0.096 0.000 0.780 366 D N 0.068 120.521 120.400 0.088 0.000 2.347 366 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 366 D C 1.401 177.801 176.300 0.166 0.000 0.985 366 D CA 0.758 54.837 54.000 0.132 0.000 0.879 366 D CB 0.214 40.956 40.800 -0.097 0.000 0.919 366 D HN 0.407 nan 8.370 nan 0.000 0.526 367 E N 0.097 120.360 120.200 0.105 0.000 2.490 367 E HA 0.204 4.554 4.350 -0.000 0.000 0.209 367 E C 1.784 178.462 176.600 0.130 0.000 0.971 367 E CA -0.085 56.383 56.400 0.114 0.000 0.988 367 E CB 0.630 30.379 29.700 0.082 0.000 1.029 367 E HN 0.043 nan 8.360 nan 0.000 0.496 368 A N 1.076 123.948 122.820 0.087 0.000 1.972 368 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 368 A C 2.344 179.983 177.584 0.092 0.000 1.169 368 A CA 0.983 53.037 52.037 0.029 0.000 0.635 368 A CB -0.425 18.591 19.000 0.027 0.000 0.810 368 A HN 0.099 nan 8.150 nan 0.000 0.446 369 V N -0.292 119.681 119.914 0.098 0.000 2.307 369 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 369 V C 3.049 179.185 176.094 0.071 0.000 1.045 369 V CA 1.873 64.213 62.300 0.067 0.000 1.024 369 V CB -1.162 30.682 31.823 0.034 0.000 0.651 369 V HN 0.593 nan 8.190 nan 0.000 0.449 370 A N -1.276 121.598 122.820 0.090 0.000 1.972 370 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 370 A C 2.125 179.757 177.584 0.080 0.000 1.169 370 A CA 1.923 54.000 52.037 0.068 0.000 0.635 370 A CB -0.785 18.255 19.000 0.067 0.000 0.810 370 A HN 0.637 nan 8.150 nan 0.000 0.446 371 Y N 0.484 120.778 120.300 -0.011 0.000 2.053 371 Y HA -0.204 4.346 4.550 0.000 0.000 0.277 371 Y C 2.555 178.442 175.900 -0.021 0.000 1.159 371 Y CA 1.937 60.025 58.100 -0.019 0.000 1.125 371 Y CB -0.575 37.852 38.460 -0.056 0.000 0.969 371 Y HN 0.285 nan 8.280 nan 0.000 0.492 372 G N -0.871 108.075 108.800 0.244 0.000 2.422 372 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 372 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 372 G C 1.723 176.637 174.900 0.023 0.000 1.140 372 G CA 0.724 45.901 45.100 0.128 0.000 0.775 372 G HN 0.601 nan 8.290 nan 0.000 0.545 373 A N 1.200 124.025 122.820 0.009 0.000 1.933 373 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 373 A C 2.792 180.358 177.584 -0.030 0.000 1.175 373 A CA 2.131 54.155 52.037 -0.022 0.000 0.628 373 A CB -0.693 18.295 19.000 -0.019 0.000 0.814 373 A HN 0.699 nan 8.150 nan 0.000 0.444 374 A N -0.519 122.283 122.820 -0.031 0.000 1.902 374 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 374 A C 2.228 179.774 177.584 -0.062 0.000 1.181 374 A CA 1.753 53.769 52.037 -0.036 0.000 0.623 374 A CB -0.938 18.028 19.000 -0.057 0.000 0.818 374 A HN 0.379 nan 8.150 nan 0.000 0.443 375 V N -0.238 119.611 119.914 -0.109 0.000 2.295 375 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 375 V C 2.754 178.722 176.094 -0.211 0.000 1.049 375 V CA 2.385 64.540 62.300 -0.241 0.000 1.024 375 V CB -0.764 30.974 31.823 -0.141 0.000 0.648 375 V HN 0.654 nan 8.190 nan 0.000 0.447 376 Q N 0.216 119.949 119.800 -0.110 0.000 2.119 376 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 376 Q C 2.137 178.092 176.000 -0.076 0.000 0.972 376 Q CA 1.931 57.682 55.803 -0.086 0.000 0.847 376 Q CB -0.632 28.068 28.738 -0.064 0.000 0.903 376 Q HN 0.618 nan 8.270 nan 0.000 0.433 377 A N -0.008 122.775 122.820 -0.062 0.000 1.933 377 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 377 A C 2.236 179.797 177.584 -0.038 0.000 1.175 377 A CA 1.779 53.794 52.037 -0.036 0.000 0.628 377 A CB -1.012 17.981 19.000 -0.013 0.000 0.814 377 A HN 0.466 nan 8.150 nan 0.000 0.444 378 A N -0.057 122.720 122.820 -0.073 0.000 1.898 378 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 378 A C 2.109 179.634 177.584 -0.098 0.000 1.181 378 A CA 1.430 53.422 52.037 -0.076 0.000 0.620 378 A CB -0.586 18.312 19.000 -0.171 0.000 0.819 378 A HN 0.482 nan 8.150 nan 0.000 0.442 379 I N -0.258 120.227 120.570 -0.142 0.000 2.163 379 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 379 I C 2.252 178.340 176.117 -0.050 0.000 1.085 379 I CA 1.269 62.510 61.300 -0.099 0.000 1.347 379 I CB -0.290 37.650 38.000 -0.099 0.000 1.044 379 I HN 0.284 nan 8.210 nan 0.000 0.408 380 L N -0.556 120.643 121.223 -0.040 0.000 2.275 380 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 380 L C 2.555 179.418 176.870 -0.012 0.000 1.119 380 L CA 0.679 55.506 54.840 -0.021 0.000 0.790 380 L CB -0.366 41.682 42.059 -0.017 0.000 0.919 380 L HN 0.307 nan 8.230 nan 0.000 0.443 381 M N -0.566 119.028 119.600 -0.011 0.000 2.193 381 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 381 M C 1.288 177.589 176.300 0.001 0.000 1.071 381 M CA 0.870 56.170 55.300 0.000 0.000 1.140 381 M CB -0.904 31.703 32.600 0.011 0.000 1.369 381 M HN 0.200 nan 8.290 nan 0.000 0.423 382 G N 0.000 108.799 108.800 -0.002 0.000 5.446 382 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 382 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 382 G CA 0.000 45.102 45.100 0.003 0.000 0.502 382 G HN 0.000 nan 8.290 nan 0.000 0.925