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 2d1f_1_B DATA FIRST_RESID 10 DATA SEQUENCE QPWPGVIAAY RDRLPVGDDW TPVTLLEGGT PLIAATNLSK QTGCTIHLKV DATA SEQUENCE EGLNPTGSFK DRGMTMAVTD ALAHGQRAVL CASTGNTSAS AAAYAARAGI DATA SEQUENCE TCAVLIPQGK IAMGKLAQAV MHGAKIIQID GNFDDCLELA RKMAADFPTI DATA SEQUENCE SLVNSVNPVR IEGQKTAAFE IVDVLGTAPD VHALPVGNAG NITAYWKGYT DATA SEQUENCE EYHQLGLIDK LPRMLGTQAA GAAPLVLGEP VSHPETIATA IRIGSPASWT DATA SEQUENCE SAVEAQQQSK GRFLAASDEE ILAAYHLVAR VEGVFVEPAS AASIAGLLKA DATA SEQUENCE IDDGWVARGS TVVCTVTGNG LKDPDTALKD MPSVSPVPVD PVAVVEKLG 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.044 176.000 0.073 0.000 1.003 10 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 10 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 11 P HA 0.077 nan 4.420 nan 0.000 0.275 11 P C -0.547 176.835 177.300 0.136 0.000 1.227 11 P CA -0.351 62.809 63.100 0.101 0.000 0.781 11 P CB 0.800 32.538 31.700 0.063 0.000 0.906 12 W N 5.162 126.465 121.300 0.006 0.000 2.381 12 W HA 0.090 4.750 4.660 0.001 0.000 0.321 12 W C -2.209 174.314 176.519 0.006 0.000 1.407 12 W CA -1.079 56.269 57.345 0.005 0.000 1.274 12 W CB 0.797 30.269 29.460 0.020 0.000 1.310 12 W HN 0.410 nan 8.180 nan 0.000 0.551 13 P HA 0.294 nan 4.420 nan 0.000 0.317 13 P C -0.152 176.848 177.300 -0.501 0.000 1.307 13 P CA -0.332 62.515 63.100 -0.422 0.000 0.749 13 P CB 0.551 32.016 31.700 -0.391 0.000 1.377 14 G N -0.588 108.065 108.800 -0.244 0.000 2.398 14 G HA2 0.206 4.166 3.960 0.000 0.000 0.246 14 G HA3 0.206 4.166 3.960 0.000 0.000 0.246 14 G C 1.244 176.051 174.900 -0.154 0.000 1.289 14 G CA -0.474 44.566 45.100 -0.099 0.000 0.869 14 G HN 0.229 nan 8.290 nan 0.000 0.543 15 V N 3.485 123.435 119.914 0.060 0.000 2.257 15 V HA -0.362 3.758 4.120 0.000 0.000 0.257 15 V C 2.870 179.028 176.094 0.108 0.000 1.077 15 V CA 2.460 64.872 62.300 0.187 0.000 1.063 15 V CB -0.807 31.174 31.823 0.263 0.000 0.664 15 V HN 0.761 nan 8.190 nan 0.000 0.450 16 I N -0.153 120.459 120.570 0.069 0.000 2.145 16 I HA -0.334 3.836 4.170 0.000 0.000 0.244 16 I C 2.577 178.687 176.117 -0.012 0.000 1.075 16 I CA 1.905 63.236 61.300 0.052 0.000 1.332 16 I CB -0.580 37.452 38.000 0.054 0.000 1.033 16 I HN 0.358 nan 8.210 nan 0.000 0.410 17 A N 0.319 123.084 122.820 -0.092 0.000 1.898 17 A HA -0.102 4.218 4.320 0.000 0.000 0.216 17 A C 2.505 179.933 177.584 -0.261 0.000 1.181 17 A CA 1.684 53.626 52.037 -0.159 0.000 0.620 17 A CB -0.861 18.029 19.000 -0.183 0.000 0.819 17 A HN 0.442 nan 8.150 nan 0.000 0.442 18 A N -1.972 120.586 122.820 -0.436 0.000 1.972 18 A HA 0.024 4.344 4.320 0.000 0.000 0.219 18 A C 1.315 178.507 177.584 -0.653 0.000 1.169 18 A CA 1.351 52.963 52.037 -0.708 0.000 0.635 18 A CB -0.444 17.859 19.000 -1.162 0.000 0.810 18 A HN 0.592 nan 8.150 nan 0.000 0.446 19 Y N -1.694 118.599 120.300 -0.011 0.000 2.715 19 Y HA 0.325 4.876 4.550 0.000 0.000 0.255 19 Y C 1.472 177.393 175.900 0.035 0.000 1.139 19 Y CA -0.824 57.317 58.100 0.068 0.000 1.151 19 Y CB -0.150 38.446 38.460 0.227 0.000 1.201 19 Y HN 0.261 nan 8.280 nan 0.000 0.556 20 R N 1.228 121.767 120.500 0.065 0.000 2.103 20 R HA -0.206 4.134 4.340 0.000 0.000 0.242 20 R C 1.203 177.516 176.300 0.022 0.000 1.142 20 R CA 2.489 58.604 56.100 0.025 0.000 0.960 20 R CB -0.040 30.243 30.300 -0.028 0.000 0.858 20 R HN 0.479 nan 8.270 nan 0.000 0.439 21 D N -0.563 119.851 120.400 0.022 0.000 2.263 21 D HA -0.162 4.478 4.640 0.000 0.000 0.208 21 D C 0.895 177.211 176.300 0.028 0.000 0.971 21 D CA 1.044 55.047 54.000 0.006 0.000 0.867 21 D CB -0.243 40.551 40.800 -0.010 0.000 0.929 21 D HN 0.235 nan 8.370 nan 0.000 0.492 22 R N -0.597 119.956 120.500 0.088 0.000 2.586 22 R HA 0.448 4.788 4.340 0.000 0.000 0.336 22 R C -0.374 176.005 176.300 0.132 0.000 1.060 22 R CA -0.172 55.995 56.100 0.111 0.000 1.079 22 R CB 0.477 30.853 30.300 0.126 0.000 1.317 22 R HN 0.120 nan 8.270 nan 0.000 0.568 23 L N 0.833 122.104 121.223 0.080 0.000 2.388 23 L HA 0.511 4.851 4.340 0.000 0.000 0.264 23 L C -2.323 174.538 176.870 -0.016 0.000 0.998 23 L CA -2.288 52.582 54.840 0.050 0.000 0.817 23 L CB 2.653 44.755 42.059 0.072 0.000 1.338 23 L HN -0.120 nan 8.230 nan 0.000 0.414 24 P HA 0.188 nan 4.420 nan 0.000 0.251 24 P C -1.129 176.041 177.300 -0.216 0.000 1.718 24 P CA -0.212 62.831 63.100 -0.096 0.000 1.119 24 P CB 0.338 32.015 31.700 -0.037 0.000 1.762 25 V N 0.540 120.255 119.914 -0.333 0.000 2.569 25 V HA 0.766 4.886 4.120 0.000 0.000 0.301 25 V C 0.605 176.216 176.094 -0.806 0.000 1.044 25 V CA -0.967 60.964 62.300 -0.615 0.000 0.874 25 V CB 1.444 33.148 31.823 -0.199 0.000 1.002 25 V HN 0.434 nan 8.190 nan 0.000 0.424 26 G N 1.428 109.262 108.800 -1.611 0.000 2.664 26 G HA2 0.318 4.278 3.960 0.000 0.000 0.242 26 G HA3 0.318 4.278 3.960 0.000 0.000 0.242 26 G C -0.274 174.282 174.900 -0.574 0.000 1.225 26 G CA -0.005 44.449 45.100 -1.078 0.000 0.849 26 G HN 0.900 nan 8.290 nan 0.000 0.581 27 D N -0.724 119.524 120.400 -0.252 0.000 3.179 27 D HA 0.262 4.902 4.640 0.000 0.000 0.267 27 D C 0.221 176.535 176.300 0.023 0.000 1.348 27 D CA -0.241 53.708 54.000 -0.086 0.000 0.897 27 D CB 0.311 41.068 40.800 -0.072 0.000 1.062 27 D HN 0.237 nan 8.370 nan 0.000 0.494 28 D N -0.391 120.097 120.400 0.147 0.000 2.415 28 D HA 0.010 4.650 4.640 0.000 0.000 0.269 28 D C -0.023 176.447 176.300 0.283 0.000 1.099 28 D CA -0.067 54.060 54.000 0.211 0.000 0.865 28 D CB 0.145 41.094 40.800 0.249 0.000 1.359 28 D HN 0.241 nan 8.370 nan 0.000 0.506 29 W N 3.437 124.712 121.300 -0.041 0.000 2.381 29 W HA 0.198 4.858 4.660 -0.000 0.000 0.321 29 W C 0.738 177.237 176.519 -0.033 0.000 1.407 29 W CA -0.666 56.650 57.345 -0.048 0.000 1.274 29 W CB -0.590 28.832 29.460 -0.063 0.000 1.310 29 W HN -0.230 nan 8.180 nan 0.000 0.551 30 T N 2.290 116.934 114.554 0.149 0.000 2.728 30 T HA 0.451 4.801 4.350 0.000 0.000 0.296 30 T C -2.231 172.521 174.700 0.087 0.000 0.940 30 T CA -2.280 59.873 62.100 0.089 0.000 1.013 30 T CB 1.001 69.895 68.868 0.043 0.000 0.912 30 T HN 0.050 nan 8.240 nan 0.000 0.484 31 P HA 0.194 nan 4.420 nan 0.000 0.267 31 P C -0.330 177.017 177.300 0.078 0.000 1.209 31 P CA -0.533 62.620 63.100 0.089 0.000 0.763 31 P CB 0.610 32.348 31.700 0.064 0.000 0.816 32 V N 4.437 124.410 119.914 0.098 0.000 2.353 32 V HA 0.454 4.574 4.120 0.000 0.000 0.264 32 V C -0.259 175.967 176.094 0.220 0.000 1.049 32 V CA 0.401 62.774 62.300 0.122 0.000 0.896 32 V CB 0.292 32.184 31.823 0.114 0.000 1.025 32 V HN 0.669 nan 8.190 nan 0.000 0.475 33 T N 5.848 120.502 114.554 0.167 0.000 2.916 33 T HA 0.511 4.861 4.350 0.000 0.000 0.305 33 T C -0.310 174.440 174.700 0.082 0.000 1.119 33 T CA -0.513 61.721 62.100 0.223 0.000 1.008 33 T CB 1.653 70.605 68.868 0.140 0.000 1.129 33 T HN 0.562 nan 8.240 nan 0.000 0.480 34 L N 4.705 125.972 121.223 0.074 0.000 3.110 34 L HA 0.470 4.810 4.340 0.000 0.000 0.266 34 L C 0.560 177.472 176.870 0.070 0.000 1.257 34 L CA -0.179 54.632 54.840 -0.048 0.000 1.038 34 L CB -0.064 41.829 42.059 -0.277 0.000 1.395 34 L HN 0.795 nan 8.230 nan 0.000 0.566 35 L N 0.441 121.738 121.223 0.124 0.000 3.839 35 L HA -0.245 4.095 4.340 0.000 0.000 0.416 35 L C 0.933 177.985 176.870 0.303 0.000 1.195 35 L CA 0.135 55.090 54.840 0.191 0.000 0.946 35 L CB -1.625 40.530 42.059 0.160 0.000 1.891 35 L HN 0.546 nan 8.230 nan 0.000 0.963 36 E N 1.713 122.088 120.200 0.293 0.000 2.461 36 E HA 0.337 4.687 4.350 0.000 0.000 0.263 36 E C 0.969 177.812 176.600 0.405 0.000 1.143 36 E CA 0.754 57.338 56.400 0.307 0.000 0.994 36 E CB 0.572 30.466 29.700 0.324 0.000 0.973 36 E HN 0.424 nan 8.360 nan 0.000 0.457 37 G N 0.752 109.712 108.800 0.266 0.000 2.642 37 G HA2 0.079 4.039 3.960 0.000 0.000 0.231 37 G HA3 0.079 4.039 3.960 0.000 0.000 0.231 37 G C 0.709 175.500 174.900 -0.181 0.000 1.338 37 G CA 0.783 46.011 45.100 0.214 0.000 0.883 37 G HN 1.798 nan 8.290 nan 0.000 0.570 38 G N -1.274 107.133 108.800 -0.656 0.000 2.356 38 G HA2 0.198 4.158 3.960 0.000 0.000 0.296 38 G HA3 0.198 4.158 3.960 0.000 0.000 0.296 38 G C 0.796 175.293 174.900 -0.671 0.000 1.022 38 G CA 1.748 45.942 45.100 -1.510 0.000 0.961 38 G HN 2.665 nan 8.290 nan 0.000 0.510 39 T N -1.760 112.599 114.554 -0.324 0.000 2.899 39 T HA 0.609 4.959 4.350 0.000 0.000 0.284 39 T C -2.040 172.589 174.700 -0.119 0.000 1.004 39 T CA -1.673 60.332 62.100 -0.159 0.000 1.043 39 T CB 1.955 70.792 68.868 -0.050 0.000 1.013 39 T HN 0.057 nan 8.240 nan 0.000 0.518 40 P HA 0.187 nan 4.420 nan 0.000 0.264 40 P C -0.932 176.357 177.300 -0.018 0.000 1.183 40 P CA -0.424 62.652 63.100 -0.040 0.000 0.763 40 P CB 0.198 31.892 31.700 -0.010 0.000 0.807 41 L N 5.568 126.776 121.223 -0.024 0.000 2.283 41 L HA 0.341 4.681 4.340 0.000 0.000 0.281 41 L C -0.803 176.082 176.870 0.024 0.000 1.033 41 L CA -0.113 54.720 54.840 -0.012 0.000 0.848 41 L CB -0.123 41.889 42.059 -0.078 0.000 1.226 41 L HN 0.221 nan 8.230 nan 0.000 0.429 42 I N 4.793 125.410 120.570 0.078 0.000 2.331 42 I HA 0.323 4.493 4.170 0.000 0.000 0.292 42 I C 0.713 176.942 176.117 0.187 0.000 0.998 42 I CA -0.535 60.826 61.300 0.102 0.000 1.267 42 I CB 1.426 39.466 38.000 0.066 0.000 1.386 42 I HN 0.686 nan 8.210 nan 0.000 0.476 43 A N 5.824 128.775 122.820 0.218 0.000 2.505 43 A HA 0.365 4.685 4.320 0.000 0.000 0.271 43 A C 0.788 178.398 177.584 0.043 0.000 1.112 43 A CA -0.188 51.943 52.037 0.158 0.000 0.781 43 A CB -0.126 18.949 19.000 0.125 0.000 1.059 43 A HN 0.861 nan 8.150 nan 0.000 0.508 44 A N 3.919 126.732 122.820 -0.011 0.000 3.056 44 A HA 0.417 4.737 4.320 0.000 0.000 0.274 44 A C 1.499 179.065 177.584 -0.031 0.000 1.661 44 A CA 0.199 52.227 52.037 -0.015 0.000 1.363 44 A CB -1.005 17.984 19.000 -0.018 0.000 1.139 44 A HN 1.089 nan 8.150 nan 0.000 0.598 45 T N 0.063 114.607 114.554 -0.016 0.000 2.684 45 T HA -0.198 4.152 4.350 0.000 0.000 0.267 45 T C 1.491 176.181 174.700 -0.016 0.000 1.036 45 T CA 1.824 63.914 62.100 -0.018 0.000 1.148 45 T CB -0.304 68.562 68.868 -0.004 0.000 0.863 45 T HN 0.526 nan 8.240 nan 0.000 0.436 46 N N 1.308 120.003 118.700 -0.008 0.000 2.250 46 N HA 0.169 4.909 4.740 0.000 0.000 0.181 46 N C 1.955 177.461 175.510 -0.007 0.000 1.017 46 N CA 0.536 53.583 53.050 -0.006 0.000 0.866 46 N CB -0.512 37.975 38.487 -0.000 0.000 0.985 46 N HN 0.352 nan 8.380 nan 0.000 0.429 47 L N 0.653 121.870 121.223 -0.009 0.000 2.127 47 L HA -0.138 4.202 4.340 0.000 0.000 0.211 47 L C 1.980 178.839 176.870 -0.019 0.000 1.089 47 L CA 0.979 55.813 54.840 -0.010 0.000 0.757 47 L CB -0.351 41.701 42.059 -0.011 0.000 0.899 47 L HN 0.136 nan 8.230 nan 0.000 0.434 48 S N -0.527 115.155 115.700 -0.030 0.000 2.357 48 S HA -0.122 4.348 4.470 0.000 0.000 0.221 48 S C 1.879 176.464 174.600 -0.024 0.000 1.031 48 S CA 0.795 58.972 58.200 -0.037 0.000 0.982 48 S CB -0.052 63.115 63.200 -0.056 0.000 0.853 48 S HN 0.320 nan 8.310 nan 0.000 0.458 49 K N 1.319 121.707 120.400 -0.018 0.000 2.034 49 K HA -0.265 4.055 4.320 0.000 0.000 0.214 49 K C 2.539 179.134 176.600 -0.009 0.000 1.051 49 K CA 1.928 58.208 56.287 -0.012 0.000 0.931 49 K CB -0.284 32.211 32.500 -0.008 0.000 0.715 49 K HN 0.605 nan 8.250 nan 0.000 0.446 50 Q N -0.281 119.514 119.800 -0.007 0.000 2.311 50 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 50 Q C 1.409 177.407 176.000 -0.003 0.000 0.954 50 Q CA 1.522 57.323 55.803 -0.003 0.000 0.885 50 Q CB 0.095 28.834 28.738 0.000 0.000 0.963 50 Q HN 0.060 nan 8.270 nan 0.000 0.471 51 T N -0.376 114.174 114.554 -0.007 0.000 2.901 51 T HA 0.175 4.525 4.350 0.000 0.000 0.252 51 T C 1.222 175.916 174.700 -0.008 0.000 1.035 51 T CA 1.139 63.235 62.100 -0.006 0.000 1.142 51 T CB -0.147 68.714 68.868 -0.011 0.000 0.869 51 T HN 0.667 nan 8.240 nan 0.000 0.442 52 G N 0.220 109.012 108.800 -0.014 0.000 2.141 52 G HA2 -0.219 3.741 3.960 0.000 0.000 0.231 52 G HA3 -0.219 3.741 3.960 0.000 0.000 0.231 52 G C 0.197 175.084 174.900 -0.021 0.000 0.984 52 G CA -0.104 44.987 45.100 -0.015 0.000 0.660 52 G HN 0.614 nan 8.290 nan 0.000 0.525 53 C N -0.198 119.085 119.300 -0.027 0.000 2.771 53 C HA 0.921 5.381 4.460 0.000 0.000 0.333 53 C C 0.799 175.755 174.990 -0.057 0.000 1.267 53 C CA 0.146 59.142 59.018 -0.037 0.000 1.721 53 C CB 1.706 29.426 27.740 -0.033 0.000 2.222 53 C HN 0.889 nan 8.230 nan 0.000 0.485 54 T N 0.783 115.293 114.554 -0.073 0.000 2.749 54 T HA 0.738 5.088 4.350 0.000 0.000 0.287 54 T C -0.953 173.635 174.700 -0.187 0.000 0.970 54 T CA -0.128 61.894 62.100 -0.131 0.000 0.980 54 T CB -0.010 68.783 68.868 -0.126 0.000 0.924 54 T HN 0.471 nan 8.240 nan 0.000 0.456 55 I N 3.855 124.279 120.570 -0.243 0.000 2.465 55 I HA 0.428 4.598 4.170 0.000 0.000 0.291 55 I C -0.311 175.619 176.117 -0.311 0.000 1.014 55 I CA -0.937 60.241 61.300 -0.203 0.000 1.093 55 I CB 2.005 39.945 38.000 -0.099 0.000 1.267 55 I HN 0.777 nan 8.210 nan 0.000 0.431 56 H N 5.384 124.446 119.070 -0.013 0.000 2.573 56 H HA 0.643 5.199 4.556 0.000 0.000 0.351 56 H C -1.019 174.297 175.328 -0.021 0.000 1.163 56 H CA -0.760 55.285 56.048 -0.005 0.000 1.205 56 H CB 1.855 31.625 29.762 0.013 0.000 1.605 56 H HN 0.314 nan 8.280 nan 0.000 0.525 57 L N 2.399 123.701 121.223 0.132 0.000 2.294 57 L HA 0.300 4.640 4.340 0.000 0.000 0.283 57 L C -0.265 176.647 176.870 0.070 0.000 1.015 57 L CA -1.015 53.864 54.840 0.065 0.000 0.831 57 L CB 1.186 43.273 42.059 0.047 0.000 1.217 57 L HN 0.359 nan 8.230 nan 0.000 0.420 58 K N 3.526 123.963 120.400 0.062 0.000 2.167 58 K HA 0.131 4.451 4.320 0.000 0.000 0.275 58 K C -0.378 176.265 176.600 0.072 0.000 1.103 58 K CA -0.165 56.169 56.287 0.080 0.000 0.963 58 K CB 0.378 32.963 32.500 0.142 0.000 1.243 58 K HN 0.359 nan 8.250 nan 0.000 0.407 59 V N 4.325 124.271 119.914 0.054 0.000 2.352 59 V HA 0.199 4.319 4.120 0.000 0.000 0.253 59 V C 0.311 176.442 176.094 0.062 0.000 1.083 59 V CA 0.123 62.455 62.300 0.053 0.000 0.993 59 V CB 0.525 32.373 31.823 0.042 0.000 1.111 59 V HN 0.767 nan 8.190 nan 0.000 0.490 60 E N 4.294 124.550 120.200 0.093 0.000 2.479 60 E HA 0.114 4.464 4.350 0.000 0.000 0.193 60 E C 1.850 178.514 176.600 0.107 0.000 1.049 60 E CA 0.802 57.278 56.400 0.127 0.000 0.870 60 E CB 0.741 30.572 29.700 0.218 0.000 0.944 60 E HN 0.938 nan 8.360 nan 0.000 0.492 61 G N 0.882 109.724 108.800 0.070 0.000 2.598 61 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 61 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 61 G C 1.282 176.207 174.900 0.041 0.000 1.131 61 G CA -0.002 45.122 45.100 0.041 0.000 0.785 61 G HN 0.154 nan 8.290 nan 0.000 0.539 62 L N 0.832 122.082 121.223 0.046 0.000 2.728 62 L HA 0.243 4.583 4.340 0.000 0.000 0.235 62 L C 0.280 177.179 176.870 0.049 0.000 1.197 62 L CA -0.446 54.418 54.840 0.040 0.000 0.992 62 L CB -0.327 41.748 42.059 0.027 0.000 1.263 62 L HN 0.050 nan 8.230 nan 0.000 0.484 63 N N 0.850 119.590 118.700 0.067 0.000 2.513 63 N HA 0.163 4.903 4.740 0.000 0.000 0.274 63 N C -1.552 174.008 175.510 0.083 0.000 1.189 63 N CA -1.214 51.890 53.050 0.091 0.000 0.975 63 N CB 1.361 39.916 38.487 0.114 0.000 1.157 63 N HN -0.214 nan 8.380 nan 0.000 0.465 64 P HA -0.213 nan 4.420 nan 0.000 0.216 64 P C 1.233 178.568 177.300 0.059 0.000 1.167 64 P CA 2.469 65.606 63.100 0.062 0.000 0.933 64 P CB -0.145 31.574 31.700 0.032 0.000 0.793 65 T N -5.715 108.882 114.554 0.071 0.000 3.113 65 T HA 0.300 4.650 4.350 0.000 0.000 0.256 65 T C 1.340 176.071 174.700 0.051 0.000 1.131 65 T CA 0.660 62.801 62.100 0.069 0.000 1.074 65 T CB -0.643 68.265 68.868 0.067 0.000 0.944 65 T HN 0.356 nan 8.240 nan 0.000 0.516 66 G N -0.035 108.791 108.800 0.043 0.000 2.154 66 G HA2 -0.052 3.908 3.960 0.000 0.000 0.186 66 G HA3 -0.052 3.908 3.960 0.000 0.000 0.186 66 G C 0.016 174.923 174.900 0.010 0.000 1.000 66 G CA 0.146 45.261 45.100 0.025 0.000 0.664 66 G HN 1.188 nan 8.290 nan 0.000 0.513 67 S N -1.319 114.385 115.700 0.007 0.000 2.625 67 S HA 0.657 5.127 4.470 0.000 0.000 0.271 67 S C 0.854 175.452 174.600 -0.003 0.000 1.161 67 S CA 0.215 58.398 58.200 -0.030 0.000 0.820 67 S CB 0.472 63.575 63.200 -0.162 0.000 1.137 67 S HN 1.362 nan 8.310 nan 0.000 0.470 68 F N 1.644 121.625 119.950 0.051 0.000 2.451 68 F HA 0.374 4.901 4.527 0.000 0.000 0.299 68 F C 1.563 177.383 175.800 0.033 0.000 1.101 68 F CA 0.692 58.725 58.000 0.054 0.000 1.436 68 F CB -0.517 38.531 39.000 0.080 0.000 1.074 68 F HN 0.538 nan 8.300 nan 0.000 0.553 69 K N 0.663 120.738 120.400 -0.540 0.000 2.280 69 K HA -0.143 4.177 4.320 0.000 0.000 0.202 69 K C 1.312 177.833 176.600 -0.132 0.000 1.047 69 K CA 1.275 57.339 56.287 -0.373 0.000 0.942 69 K CB -0.387 31.840 32.500 -0.455 0.000 0.739 69 K HN 0.253 nan 8.250 nan 0.000 0.457 70 D N 0.759 121.133 120.400 -0.044 0.000 2.190 70 D HA -0.163 4.477 4.640 0.000 0.000 0.200 70 D C 1.745 177.989 176.300 -0.093 0.000 0.992 70 D CA 1.079 55.080 54.000 0.002 0.000 0.854 70 D CB -0.039 40.898 40.800 0.228 0.000 0.936 70 D HN 0.196 nan 8.370 nan 0.000 0.462 71 R N 0.110 120.620 120.500 0.017 0.000 2.073 71 R HA -0.056 4.284 4.340 0.000 0.000 0.234 71 R C 2.426 178.694 176.300 -0.054 0.000 1.134 71 R CA 1.413 57.526 56.100 0.021 0.000 0.952 71 R CB -0.537 29.800 30.300 0.062 0.000 0.850 71 R HN 0.210 nan 8.270 nan 0.000 0.433 72 G N 0.339 109.110 108.800 -0.047 0.000 2.394 72 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 72 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 72 G C 1.295 176.105 174.900 -0.149 0.000 1.165 72 G CA 0.253 45.316 45.100 -0.061 0.000 0.784 72 G HN 0.108 nan 8.290 nan 0.000 0.535 73 M N 0.884 120.327 119.600 -0.261 0.000 2.374 73 M HA 0.085 4.565 4.480 0.000 0.000 0.264 73 M C 2.491 178.420 176.300 -0.619 0.000 1.067 73 M CA 1.286 56.359 55.300 -0.379 0.000 1.103 73 M CB -0.594 31.778 32.600 -0.381 0.000 1.402 73 M HN 0.233 nan 8.290 nan 0.000 0.444 74 T N -0.834 113.267 114.554 -0.756 0.000 2.746 74 T HA -0.163 4.187 4.350 0.000 0.000 0.267 74 T C 1.723 176.319 174.700 -0.173 0.000 1.039 74 T CA 1.704 63.467 62.100 -0.562 0.000 1.142 74 T CB -0.052 68.673 68.868 -0.238 0.000 0.866 74 T HN 0.329 nan 8.240 nan 0.000 0.444 75 M N 1.157 120.690 119.600 -0.112 0.000 2.064 75 M HA 0.219 4.699 4.480 0.000 0.000 0.260 75 M C 2.443 178.752 176.300 0.016 0.000 1.073 75 M CA 1.878 57.176 55.300 -0.003 0.000 1.124 75 M CB -0.948 31.658 32.600 0.010 0.000 1.326 75 M HN 0.290 nan 8.290 nan 0.000 0.410 76 A N -1.062 121.743 122.820 -0.025 0.000 1.917 76 A HA -0.145 4.175 4.320 0.000 0.000 0.219 76 A C 2.164 179.749 177.584 0.001 0.000 1.182 76 A CA 2.232 54.270 52.037 0.001 0.000 0.633 76 A CB -1.275 17.713 19.000 -0.020 0.000 0.819 76 A HN 0.395 nan 8.150 nan 0.000 0.448 77 V N -0.686 119.213 119.914 -0.026 0.000 2.591 77 V HA -0.148 3.972 4.120 0.000 0.000 0.249 77 V C 2.659 178.755 176.094 0.003 0.000 1.053 77 V CA 2.171 64.474 62.300 0.004 0.000 1.068 77 V CB -1.033 30.821 31.823 0.051 0.000 0.689 77 V HN 0.604 nan 8.190 nan 0.000 0.462 78 T N -0.196 114.371 114.554 0.021 0.000 2.708 78 T HA -0.245 4.105 4.350 0.000 0.000 0.266 78 T C 1.690 176.350 174.700 -0.066 0.000 1.037 78 T CA 2.047 64.164 62.100 0.028 0.000 1.146 78 T CB -0.340 68.598 68.868 0.117 0.000 0.865 78 T HN 0.607 nan 8.240 nan 0.000 0.435 79 D N 0.876 121.282 120.400 0.009 0.000 2.117 79 D HA -0.049 4.591 4.640 0.000 0.000 0.197 79 D C 2.219 178.418 176.300 -0.169 0.000 0.987 79 D CA 1.133 55.097 54.000 -0.060 0.000 0.829 79 D CB -0.221 40.695 40.800 0.194 0.000 0.961 79 D HN 0.347 nan 8.370 nan 0.000 0.460 80 A N 0.614 123.401 122.820 -0.054 0.000 1.877 80 A HA -0.128 4.192 4.320 0.000 0.000 0.216 80 A C 2.244 179.761 177.584 -0.112 0.000 1.186 80 A CA 0.989 53.004 52.037 -0.037 0.000 0.620 80 A CB -0.968 18.027 19.000 -0.009 0.000 0.822 80 A HN 0.414 nan 8.150 nan 0.000 0.443 81 L N -0.392 120.745 121.223 -0.143 0.000 2.012 81 L HA -0.216 4.124 4.340 0.000 0.000 0.210 81 L C 2.770 179.464 176.870 -0.292 0.000 1.073 81 L CA 2.408 57.150 54.840 -0.164 0.000 0.748 81 L CB -1.140 40.848 42.059 -0.119 0.000 0.891 81 L HN 0.439 nan 8.230 nan 0.000 0.431 82 A N -1.014 121.471 122.820 -0.557 0.000 1.902 82 A HA -0.231 4.089 4.320 0.000 0.000 0.217 82 A C 1.542 178.700 177.584 -0.710 0.000 1.181 82 A CA 1.325 52.803 52.037 -0.931 0.000 0.623 82 A CB -0.952 16.758 19.000 -2.151 0.000 0.818 82 A HN 0.700 nan 8.150 nan 0.000 0.443 83 H N -0.845 117.964 119.070 -0.434 0.000 2.708 83 H HA 0.370 4.927 4.556 0.000 0.000 0.309 83 H C 1.344 176.588 175.328 -0.141 0.000 1.084 83 H CA 0.154 56.063 56.048 -0.232 0.000 1.165 83 H CB -0.364 29.303 29.762 -0.158 0.000 1.388 83 H HN 0.607 nan 8.280 nan 0.000 0.553 84 G N 1.279 110.039 108.800 -0.067 0.000 2.321 84 G HA2 -0.311 3.649 3.960 0.000 0.000 0.287 84 G HA3 -0.311 3.649 3.960 0.000 0.000 0.287 84 G C 0.027 174.917 174.900 -0.015 0.000 1.018 84 G CA -0.146 44.930 45.100 -0.039 0.000 0.855 84 G HN 0.404 nan 8.290 nan 0.000 0.507 85 Q N -0.954 118.836 119.800 -0.018 0.000 2.288 85 Q HA 0.390 4.730 4.340 0.000 0.000 0.254 85 Q C 1.270 177.261 176.000 -0.015 0.000 0.932 85 Q CA -0.323 55.477 55.803 -0.005 0.000 0.902 85 Q CB 1.066 29.806 28.738 0.002 0.000 1.203 85 Q HN 0.527 nan 8.270 nan 0.000 0.415 86 R N 0.074 120.567 120.500 -0.011 0.000 2.365 86 R HA 0.360 4.700 4.340 0.000 0.000 0.223 86 R C -0.148 176.140 176.300 -0.020 0.000 0.899 86 R CA 0.150 56.239 56.100 -0.017 0.000 1.059 86 R CB 0.981 31.270 30.300 -0.019 0.000 1.086 86 R HN 0.556 nan 8.270 nan 0.000 0.522 87 A N 0.833 123.643 122.820 -0.017 0.000 2.520 87 A HA 0.517 4.837 4.320 0.000 0.000 0.298 87 A C -0.688 176.891 177.584 -0.008 0.000 1.051 87 A CA -0.697 51.329 52.037 -0.018 0.000 0.690 87 A CB 1.560 20.538 19.000 -0.036 0.000 1.281 87 A HN -0.011 nan 8.150 nan 0.000 0.402 88 V N -0.176 119.736 119.914 -0.003 0.000 2.667 88 V HA 0.902 5.022 4.120 0.000 0.000 0.308 88 V C -0.733 175.361 176.094 0.000 0.000 1.048 88 V CA -0.883 61.418 62.300 0.002 0.000 0.928 88 V CB 1.349 33.176 31.823 0.008 0.000 1.004 88 V HN 0.889 nan 8.190 nan 0.000 0.444 89 L N 3.963 125.187 121.223 0.001 0.000 2.362 89 L HA 0.826 5.166 4.340 0.000 0.000 0.275 89 L C -0.494 176.377 176.870 0.001 0.000 0.998 89 L CA 0.122 54.961 54.840 -0.002 0.000 0.820 89 L CB 1.511 43.567 42.059 -0.004 0.000 1.270 89 L HN 1.098 nan 8.230 nan 0.000 0.415 90 C N 2.695 121.997 119.300 0.003 0.000 2.707 90 C HA 0.849 5.309 4.460 0.000 0.000 0.313 90 C C 0.841 175.835 174.990 0.006 0.000 1.209 90 C CA -0.083 58.940 59.018 0.008 0.000 1.635 90 C CB 1.635 29.386 27.740 0.018 0.000 2.206 90 C HN 0.922 nan 8.230 nan 0.000 0.485 91 A N 2.179 125.002 122.820 0.005 0.000 2.571 91 A HA 0.486 4.806 4.320 0.000 0.000 0.274 91 A C 0.386 178.025 177.584 0.091 0.000 1.196 91 A CA 0.385 52.416 52.037 -0.010 0.000 0.957 91 A CB -0.221 18.709 19.000 -0.117 0.000 1.150 91 A HN 1.228 nan 8.150 nan 0.000 0.539 92 S N -0.913 114.860 115.700 0.121 0.000 2.503 92 S HA 0.425 4.895 4.470 0.000 0.000 0.301 92 S C 0.766 175.431 174.600 0.109 0.000 1.087 92 S CA 0.373 58.685 58.200 0.187 0.000 1.042 92 S CB 1.429 64.721 63.200 0.154 0.000 1.043 92 S HN 0.602 nan 8.310 nan 0.000 0.489 93 T N 0.520 115.132 114.554 0.096 0.000 3.113 93 T HA 0.259 4.609 4.350 0.000 0.000 0.256 93 T C 1.111 175.825 174.700 0.023 0.000 1.131 93 T CA 0.447 62.577 62.100 0.049 0.000 1.074 93 T CB -0.792 68.095 68.868 0.032 0.000 0.944 93 T HN 0.878 nan 8.240 nan 0.000 0.516 94 G N 1.489 110.299 108.800 0.018 0.000 2.468 94 G HA2 0.149 4.109 3.960 0.000 0.000 0.264 94 G HA3 0.149 4.109 3.960 0.000 0.000 0.264 94 G C 0.827 175.719 174.900 -0.014 0.000 1.460 94 G CA -0.379 44.717 45.100 -0.007 0.000 1.060 94 G HN 0.285 nan 8.290 nan 0.000 0.543 95 N N -0.317 118.359 118.700 -0.041 0.000 2.364 95 N HA -0.096 4.644 4.740 0.000 0.000 0.183 95 N C 2.346 177.815 175.510 -0.068 0.000 1.022 95 N CA 1.423 54.435 53.050 -0.063 0.000 0.883 95 N CB -0.564 37.855 38.487 -0.114 0.000 0.965 95 N HN 0.423 nan 8.380 nan 0.000 0.438 96 T N 0.440 114.957 114.554 -0.063 0.000 2.665 96 T HA -0.177 4.173 4.350 0.000 0.000 0.268 96 T C 2.211 176.903 174.700 -0.014 0.000 1.035 96 T CA 1.918 63.989 62.100 -0.049 0.000 1.151 96 T CB -0.436 68.421 68.868 -0.020 0.000 0.862 96 T HN 0.497 nan 8.240 nan 0.000 0.438 97 S N 1.834 117.538 115.700 0.007 0.000 2.406 97 S HA 0.137 4.607 4.470 0.000 0.000 0.228 97 S C 2.412 177.036 174.600 0.040 0.000 1.020 97 S CA 0.762 58.977 58.200 0.025 0.000 0.965 97 S CB -0.558 62.662 63.200 0.033 0.000 0.798 97 S HN 0.520 nan 8.310 nan 0.000 0.488 98 A N 1.565 124.410 122.820 0.042 0.000 1.873 98 A HA 0.032 4.352 4.320 0.000 0.000 0.215 98 A C 2.457 180.071 177.584 0.051 0.000 1.186 98 A CA 1.760 53.845 52.037 0.079 0.000 0.616 98 A CB -1.411 17.636 19.000 0.077 0.000 0.823 98 A HN 0.563 nan 8.150 nan 0.000 0.442 99 S N -0.482 115.237 115.700 0.032 0.000 2.368 99 S HA -0.041 4.429 4.470 0.000 0.000 0.225 99 S C 2.196 176.861 174.600 0.109 0.000 1.030 99 S CA 1.541 59.783 58.200 0.071 0.000 0.999 99 S CB -0.469 62.736 63.200 0.008 0.000 0.844 99 S HN 0.789 nan 8.310 nan 0.000 0.459 100 A N 1.133 123.980 122.820 0.045 0.000 1.902 100 A HA 0.160 4.480 4.320 0.000 0.000 0.217 100 A C 2.394 180.008 177.584 0.050 0.000 1.181 100 A CA 1.876 53.939 52.037 0.044 0.000 0.623 100 A CB -1.219 17.793 19.000 0.019 0.000 0.818 100 A HN 0.711 nan 8.150 nan 0.000 0.443 101 A N -0.470 122.366 122.820 0.026 0.000 1.968 101 A HA 0.287 4.607 4.320 0.000 0.000 0.217 101 A C 2.434 179.964 177.584 -0.090 0.000 1.169 101 A CA 1.735 53.784 52.037 0.019 0.000 0.638 101 A CB -0.782 18.271 19.000 0.088 0.000 0.812 101 A HN 0.930 nan 8.150 nan 0.000 0.446 102 A N -1.282 121.348 122.820 -0.316 0.000 1.872 102 A HA -0.006 4.314 4.320 0.000 0.000 0.214 102 A C 2.057 179.430 177.584 -0.352 0.000 1.187 102 A CA 1.356 52.966 52.037 -0.712 0.000 0.614 102 A CB -0.783 17.642 19.000 -0.959 0.000 0.826 102 A HN 0.550 nan 8.150 nan 0.000 0.442 103 Y N -0.011 120.186 120.300 -0.172 0.000 2.293 103 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 103 Y C 2.863 178.724 175.900 -0.065 0.000 1.137 103 Y CA 0.853 58.899 58.100 -0.090 0.000 1.202 103 Y CB -0.295 38.130 38.460 -0.057 0.000 0.990 103 Y HN 0.341 nan 8.280 nan 0.000 0.537 104 A N 0.172 123.037 122.820 0.074 0.000 1.902 104 A HA -0.164 4.156 4.320 0.000 0.000 0.217 104 A C 2.436 180.025 177.584 0.008 0.000 1.181 104 A CA 1.768 53.826 52.037 0.036 0.000 0.623 104 A CB -1.211 17.805 19.000 0.028 0.000 0.818 104 A HN 0.405 nan 8.150 nan 0.000 0.443 105 A N -0.179 122.632 122.820 -0.015 0.000 1.858 105 A HA -0.195 4.125 4.320 0.000 0.000 0.216 105 A C 2.246 179.817 177.584 -0.021 0.000 1.190 105 A CA 1.943 53.976 52.037 -0.007 0.000 0.617 105 A CB -0.525 18.486 19.000 0.018 0.000 0.827 105 A HN 0.548 nan 8.150 nan 0.000 0.443 106 R N -0.447 120.018 120.500 -0.058 0.000 2.120 106 R HA -0.068 4.272 4.340 0.000 0.000 0.234 106 R C 2.027 178.316 176.300 -0.018 0.000 1.123 106 R CA 1.436 57.503 56.100 -0.055 0.000 0.975 106 R CB -0.340 29.891 30.300 -0.115 0.000 0.866 106 R HN 0.444 nan 8.270 nan 0.000 0.446 107 A N -0.331 122.489 122.820 -0.000 0.000 2.123 107 A HA 0.194 4.514 4.320 0.000 0.000 0.214 107 A C 1.305 178.887 177.584 -0.004 0.000 1.152 107 A CA 0.708 52.749 52.037 0.007 0.000 0.728 107 A CB -0.278 18.735 19.000 0.021 0.000 0.814 107 A HN 0.535 nan 8.150 nan 0.000 0.464 108 G N -0.069 108.729 108.800 -0.004 0.000 2.289 108 G HA2 -0.193 3.767 3.960 0.000 0.000 0.280 108 G HA3 -0.193 3.767 3.960 0.000 0.000 0.280 108 G C 0.041 174.937 174.900 -0.007 0.000 1.089 108 G CA 0.497 45.594 45.100 -0.005 0.000 0.939 108 G HN 1.542 nan 8.290 nan 0.000 0.499 109 I N -2.990 117.578 120.570 -0.003 0.000 2.957 109 I HA 0.840 5.010 4.170 0.000 0.000 0.310 109 I C 0.361 176.477 176.117 -0.002 0.000 1.063 109 I CA -1.153 60.143 61.300 -0.006 0.000 1.033 109 I CB 1.904 39.899 38.000 -0.008 0.000 1.230 109 I HN -0.004 nan 8.210 nan 0.000 0.447 110 T N 3.123 117.672 114.554 -0.008 0.000 2.901 110 T HA 0.162 4.512 4.350 0.000 0.000 0.301 110 T C -0.423 174.275 174.700 -0.002 0.000 1.012 110 T CA -0.121 61.974 62.100 -0.007 0.000 1.135 110 T CB 0.417 69.274 68.868 -0.019 0.000 0.936 110 T HN 0.659 nan 8.240 nan 0.000 0.539 111 C N 3.586 122.889 119.300 0.006 0.000 2.345 111 C HA 0.821 5.282 4.460 0.000 0.000 0.323 111 C C -0.078 174.916 174.990 0.007 0.000 1.276 111 C CA -0.429 58.595 59.018 0.011 0.000 1.543 111 C CB -0.955 26.799 27.740 0.024 0.000 2.211 111 C HN 1.035 nan 8.230 nan 0.000 0.493 112 A N 5.210 128.031 122.820 0.002 0.000 2.371 112 A HA 0.821 5.141 4.320 0.000 0.000 0.311 112 A C -1.247 176.339 177.584 0.004 0.000 1.068 112 A CA -0.370 51.666 52.037 -0.002 0.000 0.744 112 A CB 1.386 20.376 19.000 -0.017 0.000 1.239 112 A HN 0.879 nan 8.150 nan 0.000 0.435 113 V N 2.786 122.705 119.914 0.008 0.000 2.540 113 V HA 0.418 4.538 4.120 0.000 0.000 0.302 113 V C -0.924 175.177 176.094 0.012 0.000 1.035 113 V CA -0.624 61.685 62.300 0.015 0.000 0.873 113 V CB 1.450 33.290 31.823 0.027 0.000 0.992 113 V HN 0.723 nan 8.190 nan 0.000 0.428 114 L N 6.191 127.419 121.223 0.009 0.000 2.257 114 L HA 0.585 4.925 4.340 0.000 0.000 0.290 114 L C -0.133 176.754 176.870 0.027 0.000 1.044 114 L CA 0.075 54.918 54.840 0.005 0.000 0.810 114 L CB 0.918 42.966 42.059 -0.019 0.000 1.193 114 L HN 0.673 nan 8.230 nan 0.000 0.425 115 I N 2.157 122.749 120.570 0.036 0.000 2.648 115 I HA 0.764 4.934 4.170 0.000 0.000 0.304 115 I C -2.483 173.670 176.117 0.062 0.000 1.009 115 I CA -2.300 59.038 61.300 0.064 0.000 1.114 115 I CB 2.048 40.081 38.000 0.055 0.000 1.293 115 I HN 0.329 nan 8.210 nan 0.000 0.449 116 P HA 0.153 nan 4.420 nan 0.000 0.277 116 P C -1.135 176.196 177.300 0.053 0.000 1.276 116 P CA -0.396 62.753 63.100 0.082 0.000 0.788 116 P CB 0.388 32.164 31.700 0.127 0.000 1.114 117 Q N -0.412 119.415 119.800 0.046 0.000 2.373 117 Q HA 0.388 4.728 4.340 0.000 0.000 0.255 117 Q C 0.846 176.864 176.000 0.029 0.000 0.980 117 Q CA 0.933 56.755 55.803 0.032 0.000 0.882 117 Q CB -0.022 28.733 28.738 0.029 0.000 1.249 117 Q HN 0.741 nan 8.270 nan 0.000 0.438 118 G N 2.416 111.229 108.800 0.021 0.000 2.496 118 G HA2 -0.290 3.670 3.960 0.000 0.000 0.243 118 G HA3 -0.290 3.670 3.960 0.000 0.000 0.243 118 G C -0.870 174.039 174.900 0.015 0.000 1.176 118 G CA -0.121 44.989 45.100 0.017 0.000 0.940 118 G HN 0.588 nan 8.290 nan 0.000 0.573 119 K N 1.276 121.683 120.400 0.012 0.000 2.402 119 K HA 0.372 4.692 4.320 0.000 0.000 0.279 119 K C 0.634 177.241 176.600 0.012 0.000 1.082 119 K CA 0.226 56.519 56.287 0.009 0.000 1.080 119 K CB -0.378 32.125 32.500 0.004 0.000 0.899 119 K HN 0.400 nan 8.250 nan 0.000 0.469 120 I N 3.613 124.189 120.570 0.011 0.000 2.396 120 I HA 0.092 4.262 4.170 0.000 0.000 0.289 120 I C 0.428 176.550 176.117 0.008 0.000 1.056 120 I CA -0.546 60.762 61.300 0.013 0.000 1.365 120 I CB 1.262 39.269 38.000 0.012 0.000 1.407 120 I HN 0.604 nan 8.210 nan 0.000 0.509 121 A N 7.594 130.419 122.820 0.008 0.000 2.797 121 A HA 0.273 4.593 4.320 0.000 0.000 0.296 121 A C 1.128 178.715 177.584 0.005 0.000 1.580 121 A CA -0.254 51.785 52.037 0.002 0.000 1.277 121 A CB -0.034 18.964 19.000 -0.003 0.000 1.101 121 A HN 0.905 nan 8.150 nan 0.000 0.562 122 M N 1.825 121.427 119.600 0.004 0.000 2.123 122 M HA -0.048 4.432 4.480 0.000 0.000 0.263 122 M C 2.434 178.736 176.300 0.003 0.000 1.069 122 M CA 1.922 57.225 55.300 0.004 0.000 1.133 122 M CB -0.295 32.306 32.600 0.003 0.000 1.356 122 M HN 0.777 nan 8.290 nan 0.000 0.415 123 G N 0.828 109.629 108.800 0.002 0.000 2.513 123 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 123 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 123 G C 1.514 176.415 174.900 0.002 0.000 1.160 123 G CA 1.152 46.254 45.100 0.002 0.000 0.767 123 G HN 0.415 nan 8.290 nan 0.000 0.571 124 K N -0.266 120.134 120.400 0.001 0.000 2.211 124 K HA 0.044 4.364 4.320 0.000 0.000 0.204 124 K C 2.193 178.797 176.600 0.008 0.000 1.047 124 K CA 0.694 56.981 56.287 0.001 0.000 0.935 124 K CB -0.137 32.361 32.500 -0.004 0.000 0.728 124 K HN 0.328 nan 8.250 nan 0.000 0.452 125 L N -0.538 120.692 121.223 0.011 0.000 2.616 125 L HA 0.140 4.480 4.340 0.000 0.000 0.229 125 L C 2.186 179.064 176.870 0.014 0.000 1.110 125 L CA -0.130 54.720 54.840 0.017 0.000 0.884 125 L CB -0.018 42.053 42.059 0.019 0.000 1.115 125 L HN 0.062 nan 8.230 nan 0.000 0.481 126 A N 0.290 123.113 122.820 0.005 0.000 1.884 126 A HA -0.343 3.977 4.320 0.000 0.000 0.219 126 A C 2.189 179.764 177.584 -0.016 0.000 1.197 126 A CA 2.331 54.364 52.037 -0.006 0.000 0.637 126 A CB -0.577 18.418 19.000 -0.009 0.000 0.827 126 A HN 0.483 nan 8.150 nan 0.000 0.450 127 Q N -0.843 118.955 119.800 -0.004 0.000 2.061 127 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 127 Q C 2.277 178.305 176.000 0.046 0.000 0.984 127 Q CA 1.890 57.691 55.803 -0.005 0.000 0.846 127 Q CB -0.387 28.378 28.738 0.045 0.000 0.902 127 Q HN 0.652 nan 8.270 nan 0.000 0.421 128 A N 0.195 123.064 122.820 0.082 0.000 1.851 128 A HA -0.189 4.131 4.320 0.000 0.000 0.216 128 A C 2.159 179.793 177.584 0.083 0.000 1.195 128 A CA 1.818 53.921 52.037 0.111 0.000 0.622 128 A CB -1.318 17.724 19.000 0.069 0.000 0.831 128 A HN 0.447 nan 8.150 nan 0.000 0.444 129 V N -0.702 119.232 119.914 0.034 0.000 3.078 129 V HA -0.152 3.968 4.120 0.000 0.000 0.265 129 V C 2.004 178.090 176.094 -0.013 0.000 1.122 129 V CA 2.053 64.363 62.300 0.015 0.000 1.141 129 V CB -0.539 31.288 31.823 0.006 0.000 0.735 129 V HN 0.507 nan 8.190 nan 0.000 0.498 130 M N -0.508 119.057 119.600 -0.059 0.000 2.349 130 M HA 0.029 4.509 4.480 0.000 0.000 0.266 130 M C 1.753 177.940 176.300 -0.188 0.000 1.076 130 M CA 1.350 56.563 55.300 -0.145 0.000 1.126 130 M CB -0.928 31.537 32.600 -0.225 0.000 1.392 130 M HN 0.514 nan 8.290 nan 0.000 0.440 131 H N -0.609 118.458 119.070 -0.006 0.000 2.533 131 H HA 0.256 4.812 4.556 -0.000 0.000 0.271 131 H C 1.220 176.544 175.328 -0.007 0.000 1.000 131 H CA 0.825 56.867 56.048 -0.010 0.000 1.149 131 H CB 0.008 29.764 29.762 -0.009 0.000 1.375 131 H HN 0.533 nan 8.280 nan 0.000 0.582 132 G N 0.702 109.548 108.800 0.077 0.000 2.132 132 G HA2 -0.238 3.722 3.960 0.000 0.000 0.234 132 G HA3 -0.238 3.722 3.960 0.000 0.000 0.234 132 G C 0.510 175.435 174.900 0.042 0.000 0.989 132 G CA 0.127 45.255 45.100 0.046 0.000 0.676 132 G HN 0.657 nan 8.290 nan 0.000 0.522 133 A N 0.307 123.159 122.820 0.054 0.000 2.511 133 A HA 0.514 4.834 4.320 0.000 0.000 0.242 133 A C 0.746 178.343 177.584 0.022 0.000 1.069 133 A CA 0.352 52.412 52.037 0.038 0.000 0.763 133 A CB 0.355 19.383 19.000 0.047 0.000 1.001 133 A HN 0.279 nan 8.150 nan 0.000 0.498 134 K N 3.058 123.466 120.400 0.012 0.000 2.267 134 K HA 0.297 4.617 4.320 0.000 0.000 0.282 134 K C -0.758 175.846 176.600 0.005 0.000 1.078 134 K CA 0.134 56.423 56.287 0.004 0.000 0.903 134 K CB 0.945 33.442 32.500 -0.005 0.000 1.111 134 K HN 0.607 nan 8.250 nan 0.000 0.475 135 I N 4.807 125.381 120.570 0.007 0.000 2.396 135 I HA 0.166 4.336 4.170 0.000 0.000 0.289 135 I C 0.256 176.376 176.117 0.005 0.000 1.056 135 I CA -0.281 61.025 61.300 0.010 0.000 1.365 135 I CB 0.392 38.399 38.000 0.013 0.000 1.407 135 I HN 0.321 nan 8.210 nan 0.000 0.509 136 I N 6.670 127.243 120.570 0.004 0.000 2.359 136 I HA 0.242 4.412 4.170 0.000 0.000 0.284 136 I C 0.025 176.146 176.117 0.006 0.000 1.018 136 I CA -0.406 60.894 61.300 0.000 0.000 1.173 136 I CB 1.236 39.231 38.000 -0.008 0.000 1.326 136 I HN 0.585 nan 8.210 nan 0.000 0.462 137 Q N 5.698 125.503 119.800 0.008 0.000 2.293 137 Q HA 0.574 4.914 4.340 0.000 0.000 0.251 137 Q C -1.067 174.939 176.000 0.010 0.000 0.930 137 Q CA -0.142 55.669 55.803 0.013 0.000 0.893 137 Q CB 1.500 30.246 28.738 0.014 0.000 1.215 137 Q HN 0.605 nan 8.270 nan 0.000 0.425 138 I N 2.034 122.612 120.570 0.014 0.000 2.846 138 I HA 0.173 4.343 4.170 0.000 0.000 0.307 138 I C -0.744 175.381 176.117 0.014 0.000 1.053 138 I CA -0.903 60.403 61.300 0.010 0.000 1.050 138 I CB 2.016 40.020 38.000 0.006 0.000 1.239 138 I HN 0.678 nan 8.210 nan 0.000 0.439 139 D N 3.932 124.339 120.400 0.011 0.000 2.870 139 D HA 0.326 4.966 4.640 0.000 0.000 0.241 139 D C 0.232 176.540 176.300 0.014 0.000 1.234 139 D CA 0.293 54.301 54.000 0.012 0.000 0.844 139 D CB 0.269 41.075 40.800 0.010 0.000 1.051 139 D HN 0.659 nan 8.370 nan 0.000 0.469 140 G N -0.646 108.166 108.800 0.019 0.000 2.731 140 G HA2 0.225 4.185 3.960 0.000 0.000 0.309 140 G HA3 0.225 4.185 3.960 0.000 0.000 0.309 140 G C -0.851 174.072 174.900 0.037 0.000 1.273 140 G CA -0.570 44.543 45.100 0.022 0.000 0.798 140 G HN 0.068 nan 8.290 nan 0.000 0.509 141 N N -1.135 117.589 118.700 0.041 0.000 2.485 141 N HA 0.352 5.092 4.740 0.000 0.000 0.280 141 N C 0.853 176.423 175.510 0.100 0.000 1.205 141 N CA -1.076 52.021 53.050 0.078 0.000 0.959 141 N CB 1.740 40.273 38.487 0.075 0.000 1.206 141 N HN 0.307 nan 8.380 nan 0.000 0.545 142 F N 0.909 120.866 119.950 0.012 0.000 2.202 142 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 142 F C 1.477 177.282 175.800 0.009 0.000 1.082 142 F CA 1.583 59.588 58.000 0.010 0.000 1.313 142 F CB 0.331 39.336 39.000 0.009 0.000 1.024 142 F HN 0.481 nan 8.300 nan 0.000 0.495 143 D N 0.336 120.745 120.400 0.015 0.000 2.123 143 D HA -0.145 4.496 4.640 0.000 0.000 0.200 143 D C 1.712 177.953 176.300 -0.098 0.000 0.976 143 D CA 1.450 55.411 54.000 -0.065 0.000 0.831 143 D CB -0.489 40.328 40.800 0.028 0.000 0.974 143 D HN 0.353 nan 8.370 nan 0.000 0.469 144 D N -0.107 120.263 120.400 -0.050 0.000 2.264 144 D HA -0.084 4.556 4.640 0.000 0.000 0.208 144 D C 2.054 178.309 176.300 -0.076 0.000 0.966 144 D CA 0.301 54.274 54.000 -0.045 0.000 0.864 144 D CB -0.499 40.294 40.800 -0.013 0.000 0.933 144 D HN 0.212 nan 8.370 nan 0.000 0.499 145 C N 0.206 119.432 119.300 -0.123 0.000 2.476 145 C HA 0.017 4.477 4.460 0.000 0.000 0.278 145 C C 2.785 177.655 174.990 -0.200 0.000 1.274 145 C CA 0.079 59.006 59.018 -0.152 0.000 1.713 145 C CB -0.949 26.686 27.740 -0.174 0.000 2.039 145 C HN 0.360 nan 8.230 nan 0.000 0.484 146 L N 0.416 121.454 121.223 -0.310 0.000 2.083 146 L HA -0.150 4.190 4.340 0.000 0.000 0.209 146 L C 2.796 179.587 176.870 -0.131 0.000 1.083 146 L CA 1.347 56.033 54.840 -0.256 0.000 0.752 146 L CB -0.687 41.190 42.059 -0.303 0.000 0.899 146 L HN 0.401 nan 8.230 nan 0.000 0.433 147 E N 0.050 120.187 120.200 -0.104 0.000 2.072 147 E HA -0.182 4.168 4.350 0.000 0.000 0.190 147 E C 2.291 178.868 176.600 -0.037 0.000 0.982 147 E CA 0.891 57.257 56.400 -0.057 0.000 0.803 147 E CB -0.105 29.569 29.700 -0.043 0.000 0.755 147 E HN 0.438 nan 8.360 nan 0.000 0.453 148 L N 0.436 121.636 121.223 -0.039 0.000 2.131 148 L HA -0.158 4.182 4.340 0.000 0.000 0.210 148 L C 2.289 179.156 176.870 -0.005 0.000 1.092 148 L CA 1.146 55.977 54.840 -0.015 0.000 0.759 148 L CB -0.320 41.730 42.059 -0.015 0.000 0.903 148 L HN 0.043 nan 8.230 nan 0.000 0.435 149 A N -0.420 122.385 122.820 -0.026 0.000 1.855 149 A HA -0.210 4.110 4.320 0.000 0.000 0.215 149 A C 2.370 179.954 177.584 -0.000 0.000 1.191 149 A CA 1.102 53.130 52.037 -0.015 0.000 0.613 149 A CB -0.580 18.398 19.000 -0.038 0.000 0.829 149 A HN 0.274 nan 8.150 nan 0.000 0.442 150 R N 0.164 120.656 120.500 -0.014 0.000 2.091 150 R HA -0.150 4.190 4.340 0.000 0.000 0.238 150 R C 2.182 178.487 176.300 0.008 0.000 1.136 150 R CA 1.991 58.087 56.100 -0.006 0.000 0.959 150 R CB -0.403 29.886 30.300 -0.017 0.000 0.856 150 R HN 0.608 nan 8.270 nan 0.000 0.437 151 K N -0.006 120.401 120.400 0.012 0.000 2.001 151 K HA -0.101 4.219 4.320 0.000 0.000 0.208 151 K C 2.294 178.931 176.600 0.062 0.000 1.048 151 K CA 1.590 57.890 56.287 0.022 0.000 0.932 151 K CB -0.100 32.412 32.500 0.020 0.000 0.715 151 K HN 0.116 nan 8.250 nan 0.000 0.437 152 M N 0.298 119.958 119.600 0.100 0.000 2.144 152 M HA -0.208 4.272 4.480 0.000 0.000 0.260 152 M C 2.242 178.666 176.300 0.207 0.000 1.067 152 M CA 1.770 57.192 55.300 0.204 0.000 1.095 152 M CB -0.269 32.402 32.600 0.119 0.000 1.365 152 M HN 0.267 nan 8.290 nan 0.000 0.406 153 A N 0.012 122.892 122.820 0.100 0.000 1.902 153 A HA 0.008 4.328 4.320 0.000 0.000 0.217 153 A C 2.210 179.830 177.584 0.061 0.000 1.181 153 A CA 1.872 53.954 52.037 0.074 0.000 0.623 153 A CB -0.741 18.280 19.000 0.035 0.000 0.818 153 A HN 0.511 nan 8.150 nan 0.000 0.443 154 A N -1.808 121.031 122.820 0.031 0.000 2.275 154 A HA 0.167 4.487 4.320 0.000 0.000 0.212 154 A C 1.301 178.854 177.584 -0.052 0.000 1.201 154 A CA 0.857 52.890 52.037 -0.007 0.000 0.843 154 A CB 0.007 18.998 19.000 -0.014 0.000 0.873 154 A HN 0.364 nan 8.150 nan 0.000 0.492 155 D N -1.601 118.755 120.400 -0.073 0.000 2.398 155 D HA 0.240 4.880 4.640 0.000 0.000 0.210 155 D C -1.061 174.882 176.300 -0.594 0.000 1.094 155 D CA 0.438 54.263 54.000 -0.292 0.000 0.839 155 D CB 0.381 40.989 40.800 -0.321 0.000 0.963 155 D HN 0.360 nan 8.370 nan 0.000 0.506 156 F N 0.983 120.925 119.950 -0.014 0.000 2.612 156 F HA 0.269 4.796 4.527 0.000 0.000 0.332 156 F C -1.798 173.992 175.800 -0.016 0.000 1.167 156 F CA -1.722 56.270 58.000 -0.013 0.000 0.970 156 F CB 2.313 41.306 39.000 -0.012 0.000 1.234 156 F HN -0.262 nan 8.300 nan 0.000 0.453 157 P HA -0.014 nan 4.420 nan 0.000 0.253 157 P C 0.904 178.241 177.300 0.062 0.000 1.281 157 P CA 0.704 63.838 63.100 0.056 0.000 0.792 157 P CB -0.123 31.589 31.700 0.020 0.000 1.193 158 T N -4.184 110.428 114.554 0.097 0.000 3.040 158 T HA 0.217 4.567 4.350 0.000 0.000 0.266 158 T C 0.537 175.262 174.700 0.041 0.000 1.005 158 T CA -0.189 61.945 62.100 0.057 0.000 0.906 158 T CB -0.028 68.870 68.868 0.050 0.000 1.082 158 T HN -0.172 nan 8.240 nan 0.000 0.531 159 I N 2.430 123.038 120.570 0.065 0.000 2.355 159 I HA 0.494 4.664 4.170 0.000 0.000 0.288 159 I C -0.152 175.988 176.117 0.038 0.000 0.999 159 I CA -0.722 60.602 61.300 0.039 0.000 1.163 159 I CB 1.201 39.230 38.000 0.048 0.000 1.316 159 I HN 0.152 nan 8.210 nan 0.000 0.454 160 S N 6.759 122.472 115.700 0.021 0.000 2.451 160 S HA 0.538 5.008 4.470 0.000 0.000 0.301 160 S C -0.718 173.891 174.600 0.015 0.000 1.116 160 S CA -0.578 57.634 58.200 0.019 0.000 1.093 160 S CB 1.052 64.264 63.200 0.020 0.000 1.017 160 S HN 0.455 nan 8.310 nan 0.000 0.482 161 L N 6.830 128.062 121.223 0.015 0.000 2.281 161 L HA 0.460 4.800 4.340 0.000 0.000 0.285 161 L C 0.463 177.340 176.870 0.011 0.000 1.074 161 L CA 0.060 54.906 54.840 0.010 0.000 0.817 161 L CB 1.251 43.315 42.059 0.008 0.000 1.168 161 L HN 0.593 nan 8.230 nan 0.000 0.434 162 V N 2.264 122.183 119.914 0.008 0.000 3.110 162 V HA 0.312 4.432 4.120 0.000 0.000 0.368 162 V C 0.738 176.838 176.094 0.009 0.000 1.332 162 V CA -0.538 61.767 62.300 0.008 0.000 1.287 162 V CB -1.406 30.418 31.823 0.002 0.000 1.277 162 V HN 0.887 nan 8.190 nan 0.000 0.502 163 N N 1.695 120.403 118.700 0.013 0.000 2.229 163 N HA -0.033 4.707 4.740 0.000 0.000 0.242 163 N C 1.544 177.071 175.510 0.029 0.000 1.327 163 N CA 0.841 53.903 53.050 0.021 0.000 0.896 163 N CB 0.214 38.712 38.487 0.019 0.000 1.129 163 N HN 0.440 nan 8.380 nan 0.000 0.490 164 S N -1.450 114.275 115.700 0.042 0.000 2.395 164 S HA -0.090 4.380 4.470 0.000 0.000 0.225 164 S C 1.726 176.362 174.600 0.059 0.000 1.027 164 S CA 0.973 59.206 58.200 0.056 0.000 0.965 164 S CB -0.996 62.247 63.200 0.071 0.000 0.812 164 S HN 0.463 nan 8.310 nan 0.000 0.482 165 V N 1.151 121.098 119.914 0.054 0.000 3.305 165 V HA 0.072 4.192 4.120 0.000 0.000 0.269 165 V C 1.063 177.185 176.094 0.046 0.000 1.157 165 V CA 0.263 62.596 62.300 0.055 0.000 1.157 165 V CB -1.715 30.140 31.823 0.054 0.000 0.772 165 V HN 0.510 nan 8.190 nan 0.000 0.498 166 N N 3.047 121.771 118.700 0.040 0.000 2.386 166 N HA -0.017 4.723 4.740 0.000 0.000 0.273 166 N C -1.023 174.511 175.510 0.040 0.000 1.331 166 N CA -0.671 52.401 53.050 0.037 0.000 0.891 166 N CB 1.545 40.050 38.487 0.031 0.000 1.139 166 N HN 0.216 nan 8.380 nan 0.000 0.487 167 P HA -0.139 nan 4.420 nan 0.000 0.218 167 P C 1.385 178.708 177.300 0.039 0.000 1.148 167 P CA 0.842 63.967 63.100 0.041 0.000 0.822 167 P CB 0.249 31.975 31.700 0.043 0.000 0.784 168 V N 0.378 120.322 119.914 0.049 0.000 2.515 168 V HA -0.182 3.938 4.120 0.000 0.000 0.250 168 V C 2.748 178.859 176.094 0.028 0.000 1.058 168 V CA 1.600 63.932 62.300 0.055 0.000 1.064 168 V CB -1.232 30.642 31.823 0.085 0.000 0.675 168 V HN 0.066 nan 8.190 nan 0.000 0.461 169 R N -0.047 120.466 120.500 0.021 0.000 2.070 169 R HA -0.063 4.277 4.340 0.000 0.000 0.233 169 R C 2.325 178.629 176.300 0.006 0.000 1.137 169 R CA 1.769 57.874 56.100 0.009 0.000 0.945 169 R CB -0.473 29.838 30.300 0.019 0.000 0.845 169 R HN 0.407 nan 8.270 nan 0.000 0.430 170 I N 1.137 121.715 120.570 0.013 0.000 2.264 170 I HA -0.275 3.895 4.170 0.000 0.000 0.248 170 I C 2.294 178.375 176.117 -0.060 0.000 1.111 170 I CA 1.220 62.516 61.300 -0.007 0.000 1.382 170 I CB -0.237 37.771 38.000 0.014 0.000 1.060 170 I HN 0.152 nan 8.210 nan 0.000 0.418 171 E N 0.792 120.967 120.200 -0.040 0.000 2.038 171 E HA -0.193 4.157 4.350 0.000 0.000 0.195 171 E C 2.334 178.873 176.600 -0.102 0.000 1.000 171 E CA 1.608 57.972 56.400 -0.060 0.000 0.803 171 E CB -0.759 28.935 29.700 -0.009 0.000 0.750 171 E HN 0.573 nan 8.360 nan 0.000 0.448 172 G N 1.035 109.796 108.800 -0.065 0.000 2.442 172 G HA2 -0.300 3.661 3.960 0.000 0.000 0.219 172 G HA3 -0.300 3.661 3.960 0.000 0.000 0.219 172 G C 1.511 176.329 174.900 -0.137 0.000 1.141 172 G CA 0.666 45.723 45.100 -0.072 0.000 0.763 172 G HN 0.274 nan 8.290 nan 0.000 0.554 173 Q N 0.153 119.873 119.800 -0.133 0.000 2.369 173 Q HA -0.009 4.331 4.340 0.000 0.000 0.206 173 Q C 2.434 178.163 176.000 -0.451 0.000 0.963 173 Q CA 1.081 56.779 55.803 -0.175 0.000 0.894 173 Q CB -0.017 28.706 28.738 -0.025 0.000 0.965 173 Q HN 0.712 nan 8.270 nan 0.000 0.475 174 K N 0.226 120.314 120.400 -0.519 0.000 2.288 174 K HA -0.072 4.248 4.320 0.000 0.000 0.201 174 K C 1.715 177.548 176.600 -1.277 0.000 1.048 174 K CA 1.611 57.409 56.287 -0.815 0.000 0.956 174 K CB -0.264 31.825 32.500 -0.685 0.000 0.746 174 K HN 0.090 nan 8.250 nan 0.000 0.461 175 T N -1.887 112.032 114.554 -1.058 0.000 3.007 175 T HA 0.054 4.404 4.350 0.000 0.000 0.270 175 T C 2.067 176.302 174.700 -0.775 0.000 1.107 175 T CA 0.698 62.119 62.100 -1.133 0.000 1.118 175 T CB -0.108 68.496 68.868 -0.439 0.000 0.889 175 T HN 0.311 nan 8.240 nan 0.000 0.506 176 A N 1.825 124.209 122.820 -0.727 0.000 1.898 176 A HA 0.366 4.686 4.320 0.000 0.000 0.216 176 A C 2.850 180.107 177.584 -0.546 0.000 1.181 176 A CA 1.594 53.312 52.037 -0.532 0.000 0.620 176 A CB -1.402 17.224 19.000 -0.623 0.000 0.819 176 A HN 0.729 nan 8.150 nan 0.000 0.442 177 A N -0.689 121.571 122.820 -0.934 0.000 1.940 177 A HA -0.036 4.284 4.320 0.000 0.000 0.219 177 A C 1.895 179.116 177.584 -0.605 0.000 1.176 177 A CA 1.681 53.172 52.037 -0.909 0.000 0.631 177 A CB -0.748 17.461 19.000 -1.318 0.000 0.814 177 A HN 0.442 nan 8.150 nan 0.000 0.446 178 F N 0.276 119.732 119.950 -0.823 0.000 2.102 178 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 178 F C 2.369 178.020 175.800 -0.249 0.000 1.105 178 F CA 1.142 58.626 58.000 -0.860 0.000 1.239 178 F CB -1.346 36.964 39.000 -1.151 0.000 0.991 178 F HN 0.366 nan 8.300 nan 0.000 0.474 179 E N 0.412 120.647 120.200 0.058 0.000 2.051 179 E HA -0.202 4.148 4.350 0.000 0.000 0.192 179 E C 2.298 178.961 176.600 0.106 0.000 0.991 179 E CA 1.501 57.993 56.400 0.155 0.000 0.799 179 E CB -0.410 29.330 29.700 0.068 0.000 0.748 179 E HN 0.327 nan 8.360 nan 0.000 0.449 180 I N 0.655 121.269 120.570 0.073 0.000 2.151 180 I HA -0.307 3.863 4.170 0.000 0.000 0.243 180 I C 2.320 178.538 176.117 0.169 0.000 1.080 180 I CA 1.039 62.419 61.300 0.133 0.000 1.339 180 I CB -0.284 37.863 38.000 0.244 0.000 1.039 180 I HN 0.003 nan 8.210 nan 0.000 0.409 181 V N 0.304 120.340 119.914 0.203 0.000 2.453 181 V HA -0.236 3.884 4.120 0.000 0.000 0.247 181 V C 1.967 178.214 176.094 0.255 0.000 1.048 181 V CA 1.830 64.299 62.300 0.280 0.000 1.049 181 V CB -0.653 31.420 31.823 0.416 0.000 0.672 181 V HN 0.354 nan 8.190 nan 0.000 0.457 182 D N 0.129 120.695 120.400 0.276 0.000 2.123 182 D HA -0.144 4.496 4.640 0.000 0.000 0.196 182 D C 2.058 178.449 176.300 0.152 0.000 0.992 182 D CA 1.341 55.488 54.000 0.245 0.000 0.833 182 D CB -0.182 40.801 40.800 0.304 0.000 0.954 182 D HN 0.307 nan 8.370 nan 0.000 0.455 183 V N 0.085 120.068 119.914 0.115 0.000 2.379 183 V HA -0.047 4.073 4.120 0.000 0.000 0.243 183 V C 2.409 178.522 176.094 0.032 0.000 1.035 183 V CA 0.748 63.079 62.300 0.053 0.000 1.035 183 V CB -0.232 31.595 31.823 0.006 0.000 0.673 183 V HN 0.180 nan 8.190 nan 0.000 0.457 184 L N 0.092 121.339 121.223 0.040 0.000 2.217 184 L HA 0.112 4.452 4.340 0.000 0.000 0.211 184 L C 2.030 178.946 176.870 0.077 0.000 1.107 184 L CA 1.253 56.116 54.840 0.039 0.000 0.783 184 L CB -0.439 41.656 42.059 0.060 0.000 0.919 184 L HN 0.614 nan 8.230 nan 0.000 0.442 185 G N -0.324 108.536 108.800 0.100 0.000 2.284 185 G HA2 -0.311 3.649 3.960 0.000 0.000 0.247 185 G HA3 -0.311 3.649 3.960 0.000 0.000 0.247 185 G C 0.484 175.451 174.900 0.111 0.000 1.012 185 G CA 0.527 45.685 45.100 0.095 0.000 0.618 185 G HN 0.451 nan 8.290 nan 0.000 0.521 186 T N -2.221 112.411 114.554 0.130 0.000 2.838 186 T HA 0.875 5.225 4.350 0.000 0.000 0.292 186 T C 0.077 174.896 174.700 0.198 0.000 1.113 186 T CA 0.435 62.624 62.100 0.148 0.000 1.008 186 T CB 1.731 70.665 68.868 0.110 0.000 1.259 186 T HN 1.788 nan 8.240 nan 0.000 0.520 187 A N 1.817 124.761 122.820 0.207 0.000 2.322 187 A HA 0.748 5.068 4.320 0.000 0.000 0.269 187 A C -2.061 175.588 177.584 0.108 0.000 1.094 187 A CA -1.490 50.674 52.037 0.211 0.000 0.807 187 A CB -0.561 18.503 19.000 0.106 0.000 1.047 187 A HN 0.794 nan 8.150 nan 0.000 0.487 188 P HA 0.162 nan 4.420 nan 0.000 0.277 188 P C -0.280 177.021 177.300 0.002 0.000 1.276 188 P CA -0.241 62.904 63.100 0.074 0.000 0.788 188 P CB 0.708 32.475 31.700 0.111 0.000 1.114 189 D N -1.304 119.094 120.400 -0.002 0.000 2.137 189 D HA -0.002 4.638 4.640 0.000 0.000 0.202 189 D C 0.438 176.709 176.300 -0.048 0.000 0.970 189 D CA 1.235 55.212 54.000 -0.038 0.000 0.837 189 D CB 0.251 41.021 40.800 -0.050 0.000 0.981 189 D HN 0.132 nan 8.370 nan 0.000 0.475 190 V N -0.190 119.716 119.914 -0.013 0.000 2.760 190 V HA 0.405 4.525 4.120 0.000 0.000 0.309 190 V C -1.682 174.447 176.094 0.058 0.000 1.077 190 V CA -0.833 61.488 62.300 0.034 0.000 0.910 190 V CB 2.325 34.201 31.823 0.089 0.000 1.008 190 V HN 0.045 nan 8.190 nan 0.000 0.424 191 H N 4.784 123.855 119.070 0.003 0.000 2.511 191 H HA 0.819 5.375 4.556 -0.000 0.000 0.328 191 H C -0.035 175.279 175.328 -0.023 0.000 1.044 191 H CA 0.359 56.414 56.048 0.012 0.000 1.212 191 H CB 1.574 31.376 29.762 0.067 0.000 1.428 191 H HN 1.144 nan 8.280 nan 0.000 0.483 192 A N 6.492 129.224 122.820 -0.146 0.000 2.304 192 A HA 0.651 4.971 4.320 0.000 0.000 0.323 192 A C -1.042 176.491 177.584 -0.087 0.000 1.195 192 A CA -0.641 51.355 52.037 -0.068 0.000 0.826 192 A CB 0.240 19.196 19.000 -0.073 0.000 1.184 192 A HN 0.745 nan 8.150 nan 0.000 0.496 193 L N 0.019 121.212 121.223 -0.050 0.000 2.671 193 L HA 0.813 5.153 4.340 0.000 0.000 0.259 193 L C -3.139 173.697 176.870 -0.056 0.000 1.021 193 L CA -2.319 52.468 54.840 -0.088 0.000 0.871 193 L CB 2.261 44.205 42.059 -0.191 0.000 1.472 193 L HN 0.397 nan 8.230 nan 0.000 0.410 194 P HA 0.372 nan 4.420 nan 0.000 0.279 194 P C -1.131 176.158 177.300 -0.018 0.000 1.252 194 P CA -0.401 62.686 63.100 -0.022 0.000 0.811 194 P CB 2.012 33.711 31.700 -0.001 0.000 1.035 195 V N 1.014 120.916 119.914 -0.021 0.000 2.525 195 V HA 0.532 4.652 4.120 0.000 0.000 0.299 195 V C 0.896 176.953 176.094 -0.063 0.000 1.034 195 V CA -0.031 62.248 62.300 -0.034 0.000 0.863 195 V CB 1.246 33.038 31.823 -0.052 0.000 0.999 195 V HN 0.857 nan 8.190 nan 0.000 0.423 196 G N 2.365 111.148 108.800 -0.029 0.000 2.613 196 G HA2 0.059 4.019 3.960 0.000 0.000 0.218 196 G HA3 0.059 4.019 3.960 0.000 0.000 0.218 196 G C 0.700 175.561 174.900 -0.065 0.000 1.508 196 G CA 0.187 45.262 45.100 -0.042 0.000 0.788 196 G HN 0.529 nan 8.290 nan 0.000 0.603 197 N N 0.584 119.281 118.700 -0.004 0.000 2.254 197 N HA 0.242 4.982 4.740 0.000 0.000 0.190 197 N C 1.265 176.782 175.510 0.011 0.000 1.107 197 N CA 0.840 53.890 53.050 0.000 0.000 0.869 197 N CB 1.249 39.764 38.487 0.045 0.000 0.983 197 N HN 0.519 nan 8.380 nan 0.000 0.487 198 A N -0.429 122.401 122.820 0.017 0.000 3.168 198 A HA -0.155 4.165 4.320 0.000 0.000 0.249 198 A C 1.650 179.281 177.584 0.079 0.000 1.280 198 A CA 1.174 53.228 52.037 0.029 0.000 1.128 198 A CB -2.271 16.723 19.000 -0.010 0.000 1.160 198 A HN 0.380 nan 8.150 nan 0.000 0.900 199 G N -0.141 108.718 108.800 0.098 0.000 2.402 199 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 199 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 199 G C 1.209 176.171 174.900 0.104 0.000 1.162 199 G CA 1.553 46.721 45.100 0.113 0.000 0.777 199 G HN 0.648 nan 8.290 nan 0.000 0.539 200 N N 0.369 119.118 118.700 0.081 0.000 2.135 200 N HA 0.020 4.761 4.740 0.000 0.000 0.186 200 N C 2.112 177.691 175.510 0.116 0.000 1.027 200 N CA 0.642 53.690 53.050 -0.002 0.000 0.849 200 N CB -0.256 38.035 38.487 -0.328 0.000 1.002 200 N HN 0.339 nan 8.380 nan 0.000 0.425 201 I N 0.169 120.786 120.570 0.078 0.000 2.286 201 I HA -0.251 3.919 4.170 0.000 0.000 0.248 201 I C 1.373 177.606 176.117 0.193 0.000 1.115 201 I CA 1.106 62.474 61.300 0.113 0.000 1.392 201 I CB -0.232 37.836 38.000 0.114 0.000 1.065 201 I HN 0.133 nan 8.210 nan 0.000 0.418 202 T N 0.952 115.609 114.554 0.172 0.000 2.708 202 T HA -0.137 4.213 4.350 0.000 0.000 0.266 202 T C 1.906 176.709 174.700 0.172 0.000 1.037 202 T CA 1.440 63.657 62.100 0.196 0.000 1.146 202 T CB -0.338 68.619 68.868 0.147 0.000 0.865 202 T HN 0.541 nan 8.240 nan 0.000 0.435 203 A N 0.184 123.060 122.820 0.094 0.000 1.898 203 A HA -0.026 4.294 4.320 0.000 0.000 0.216 203 A C 2.052 179.561 177.584 -0.126 0.000 1.181 203 A CA 1.211 53.225 52.037 -0.038 0.000 0.620 203 A CB -0.985 17.958 19.000 -0.095 0.000 0.819 203 A HN 0.518 nan 8.150 nan 0.000 0.442 204 Y N -1.454 118.761 120.300 -0.143 0.000 2.145 204 Y HA -0.260 4.291 4.550 0.000 0.000 0.286 204 Y C 2.386 178.272 175.900 -0.024 0.000 1.145 204 Y CA 1.644 59.613 58.100 -0.218 0.000 1.148 204 Y CB -0.493 37.823 38.460 -0.240 0.000 0.981 204 Y HN 0.606 nan 8.280 nan 0.000 0.507 205 W N 1.669 123.044 121.300 0.126 0.000 2.342 205 W HA -0.290 4.370 4.660 0.000 0.000 0.297 205 W C 2.241 178.811 176.519 0.085 0.000 1.213 205 W CA 1.978 59.410 57.345 0.145 0.000 1.251 205 W CB -0.222 29.300 29.460 0.104 0.000 1.136 205 W HN 0.128 nan 8.180 nan 0.000 0.526 206 K N 0.301 120.674 120.400 -0.045 0.000 2.057 206 K HA -0.142 4.178 4.320 0.000 0.000 0.207 206 K C 2.240 178.721 176.600 -0.199 0.000 1.049 206 K CA 1.972 58.164 56.287 -0.159 0.000 0.931 206 K CB -0.820 31.630 32.500 -0.084 0.000 0.714 206 K HN 0.152 nan 8.250 nan 0.000 0.440 207 G N -0.217 108.405 108.800 -0.296 0.000 2.404 207 G HA2 -0.237 3.724 3.960 0.000 0.000 0.215 207 G HA3 -0.237 3.724 3.960 0.000 0.000 0.215 207 G C 1.130 175.907 174.900 -0.206 0.000 1.174 207 G CA 0.759 45.616 45.100 -0.405 0.000 0.780 207 G HN 0.277 nan 8.290 nan 0.000 0.537 208 Y N 1.825 122.038 120.300 -0.146 0.000 2.145 208 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 208 Y C 3.408 179.226 175.900 -0.136 0.000 1.145 208 Y CA 1.743 59.789 58.100 -0.089 0.000 1.148 208 Y CB -0.910 37.523 38.460 -0.046 0.000 0.981 208 Y HN 0.327 nan 8.280 nan 0.000 0.507 209 T N -2.303 112.097 114.554 -0.256 0.000 2.746 209 T HA -0.200 4.150 4.350 0.000 0.000 0.267 209 T C 1.754 176.456 174.700 0.003 0.000 1.039 209 T CA 1.534 63.481 62.100 -0.255 0.000 1.142 209 T CB -0.387 68.170 68.868 -0.519 0.000 0.866 209 T HN 0.366 nan 8.240 nan 0.000 0.444 210 E N -0.147 120.074 120.200 0.035 0.000 2.085 210 E HA -0.136 4.214 4.350 0.000 0.000 0.194 210 E C 1.964 178.689 176.600 0.209 0.000 0.994 210 E CA 1.223 57.699 56.400 0.126 0.000 0.801 210 E CB -0.219 29.606 29.700 0.209 0.000 0.743 210 E HN 0.570 nan 8.360 nan 0.000 0.453 211 Y N -0.429 119.885 120.300 0.023 0.000 2.373 211 Y HA -0.141 4.409 4.550 -0.000 0.000 0.293 211 Y C 2.194 178.124 175.900 0.050 0.000 1.129 211 Y CA 1.178 59.273 58.100 -0.007 0.000 1.226 211 Y CB -0.557 37.924 38.460 0.034 0.000 1.000 211 Y HN 0.232 nan 8.280 nan 0.000 0.549 212 H N -0.388 118.751 119.070 0.116 0.000 2.333 212 H HA -0.105 4.451 4.556 -0.000 0.000 0.302 212 H C 2.061 177.390 175.328 0.002 0.000 1.075 212 H CA 2.028 58.101 56.048 0.041 0.000 1.348 212 H CB 0.022 29.789 29.762 0.008 0.000 1.393 212 H HN 0.250 nan 8.280 nan 0.000 0.509 213 Q N -0.883 118.929 119.800 0.020 0.000 2.291 213 Q HA -0.070 4.270 4.340 0.000 0.000 0.206 213 Q C 1.230 177.180 176.000 -0.084 0.000 0.976 213 Q CA 0.948 56.721 55.803 -0.051 0.000 0.875 213 Q CB 0.148 28.887 28.738 0.001 0.000 0.927 213 Q HN 0.328 nan 8.270 nan 0.000 0.450 214 L N -1.721 119.451 121.223 -0.084 0.000 2.585 214 L HA 0.239 4.579 4.340 0.000 0.000 0.226 214 L C 1.006 177.781 176.870 -0.158 0.000 1.113 214 L CA 1.216 55.980 54.840 -0.127 0.000 0.876 214 L CB 0.505 42.463 42.059 -0.169 0.000 1.072 214 L HN 0.262 nan 8.230 nan 0.000 0.468 215 G N -0.848 107.859 108.800 -0.155 0.000 2.131 215 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 215 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 215 G C 0.840 175.666 174.900 -0.124 0.000 0.990 215 G CA 0.408 45.422 45.100 -0.145 0.000 0.671 215 G HN 0.316 nan 8.290 nan 0.000 0.521 216 L N 0.015 121.154 121.223 -0.139 0.000 2.567 216 L HA 0.443 4.783 4.340 0.000 0.000 0.225 216 L C 1.236 178.117 176.870 0.019 0.000 1.119 216 L CA 0.622 55.381 54.840 -0.136 0.000 0.871 216 L CB -0.005 41.811 42.059 -0.404 0.000 1.036 216 L HN 0.549 nan 8.230 nan 0.000 0.459 217 I N -6.207 114.417 120.570 0.089 0.000 2.722 217 I HA 0.364 4.534 4.170 0.000 0.000 0.295 217 I C -0.414 175.812 176.117 0.181 0.000 1.161 217 I CA -0.732 60.663 61.300 0.157 0.000 1.032 217 I CB 1.983 40.126 38.000 0.238 0.000 1.244 217 I HN -0.255 nan 8.210 nan 0.000 0.421 218 D N 2.435 122.919 120.400 0.141 0.000 2.149 218 D HA -0.042 4.598 4.640 0.000 0.000 0.201 218 D C 0.160 176.581 176.300 0.202 0.000 0.972 218 D CA 1.544 55.630 54.000 0.143 0.000 0.835 218 D CB 0.274 41.124 40.800 0.084 0.000 0.966 218 D HN 0.636 nan 8.370 nan 0.000 0.476 219 K N -0.057 120.429 120.400 0.144 0.000 2.498 219 K HA 0.392 4.712 4.320 0.000 0.000 0.254 219 K C -1.404 175.204 176.600 0.015 0.000 0.933 219 K CA -0.725 55.598 56.287 0.060 0.000 0.806 219 K CB 1.685 34.207 32.500 0.036 0.000 1.301 219 K HN -0.109 nan 8.250 nan 0.000 0.432 220 L N 3.071 124.265 121.223 -0.049 0.000 2.350 220 L HA 0.434 4.774 4.340 0.000 0.000 0.275 220 L C -1.906 174.963 176.870 -0.001 0.000 1.099 220 L CA -1.920 52.913 54.840 -0.013 0.000 0.808 220 L CB 0.823 42.925 42.059 0.073 0.000 1.149 220 L HN 0.598 nan 8.230 nan 0.000 0.442 221 P HA 0.184 nan 4.420 nan 0.000 0.277 221 P C -1.035 176.255 177.300 -0.018 0.000 1.240 221 P CA -0.592 62.440 63.100 -0.112 0.000 0.798 221 P CB 0.647 32.174 31.700 -0.289 0.000 0.979 222 R N 2.169 122.652 120.500 -0.028 0.000 2.316 222 R HA 0.263 4.603 4.340 0.000 0.000 0.314 222 R C 0.269 176.612 176.300 0.072 0.000 1.069 222 R CA -0.383 55.720 56.100 0.006 0.000 0.959 222 R CB 0.153 30.450 30.300 -0.005 0.000 0.987 222 R HN 0.424 nan 8.270 nan 0.000 0.446 223 M N 4.500 124.075 119.600 -0.042 0.000 2.143 223 M HA 0.132 4.612 4.480 0.000 0.000 0.348 223 M C -0.427 175.812 176.300 -0.102 0.000 1.375 223 M CA -0.711 54.561 55.300 -0.048 0.000 1.124 223 M CB 0.313 32.823 32.600 -0.150 0.000 1.669 223 M HN 0.362 nan 8.290 nan 0.000 0.469 224 L N 3.594 124.792 121.223 -0.041 0.000 2.280 224 L HA 0.771 5.111 4.340 0.000 0.000 0.287 224 L C 0.027 176.832 176.870 -0.109 0.000 1.023 224 L CA 0.171 54.913 54.840 -0.163 0.000 0.819 224 L CB 1.344 43.356 42.059 -0.079 0.000 1.212 224 L HN 0.747 nan 8.230 nan 0.000 0.420 225 G N 2.907 111.645 108.800 -0.104 0.000 2.544 225 G HA2 0.562 4.522 3.960 0.000 0.000 0.313 225 G HA3 0.562 4.522 3.960 0.000 0.000 0.313 225 G C -0.899 174.050 174.900 0.082 0.000 1.316 225 G CA -0.373 44.768 45.100 0.068 0.000 0.944 225 G HN 0.525 nan 8.290 nan 0.000 0.489 226 T N 2.513 117.074 114.554 0.012 0.000 2.829 226 T HA 0.504 4.854 4.350 0.000 0.000 0.282 226 T C -0.020 174.661 174.700 -0.032 0.000 0.990 226 T CA -0.424 61.667 62.100 -0.016 0.000 1.028 226 T CB 1.678 70.527 68.868 -0.032 0.000 0.951 226 T HN 0.551 nan 8.240 nan 0.000 0.460 227 Q N 0.770 120.537 119.800 -0.056 0.000 2.359 227 Q HA 0.712 5.052 4.340 0.000 0.000 0.275 227 Q C -0.465 175.493 176.000 -0.070 0.000 1.082 227 Q CA -1.230 54.523 55.803 -0.084 0.000 0.849 227 Q CB 2.076 30.732 28.738 -0.138 0.000 1.377 227 Q HN 0.777 nan 8.270 nan 0.000 0.452 228 A N 0.469 123.247 122.820 -0.071 0.000 2.407 228 A HA 0.412 4.732 4.320 0.000 0.000 0.248 228 A C 0.981 178.528 177.584 -0.062 0.000 1.082 228 A CA 0.497 52.498 52.037 -0.060 0.000 0.785 228 A CB 0.263 19.227 19.000 -0.060 0.000 1.020 228 A HN 0.902 nan 8.150 nan 0.000 0.489 229 A N 1.926 124.717 122.820 -0.049 0.000 2.024 229 A HA 0.068 4.388 4.320 0.000 0.000 0.220 229 A C 1.988 179.544 177.584 -0.047 0.000 1.164 229 A CA 2.132 54.142 52.037 -0.046 0.000 0.643 229 A CB -0.801 18.179 19.000 -0.033 0.000 0.806 229 A HN 1.378 nan 8.150 nan 0.000 0.451 230 G N -1.758 107.014 108.800 -0.047 0.000 2.777 230 G HA2 0.359 4.319 3.960 0.000 0.000 0.211 230 G HA3 0.359 4.319 3.960 0.000 0.000 0.211 230 G C 0.591 175.458 174.900 -0.056 0.000 1.149 230 G CA 0.802 45.876 45.100 -0.043 0.000 0.785 230 G HN 1.004 nan 8.290 nan 0.000 0.536 231 A N 0.128 122.903 122.820 -0.075 0.000 3.297 231 A HA 0.732 5.052 4.320 0.000 0.000 0.304 231 A C 0.434 177.937 177.584 -0.134 0.000 0.963 231 A CA 0.253 52.230 52.037 -0.100 0.000 0.935 231 A CB 0.350 19.292 19.000 -0.096 0.000 1.093 231 A HN 0.650 nan 8.150 nan 0.000 0.480 232 A N 1.681 124.418 122.820 -0.138 0.000 3.041 232 A HA 0.586 4.906 4.320 0.000 0.000 0.307 232 A C -1.265 176.187 177.584 -0.219 0.000 1.116 232 A CA -0.941 50.996 52.037 -0.166 0.000 1.001 232 A CB 0.038 18.970 19.000 -0.114 0.000 1.112 232 A HN 0.369 nan 8.150 nan 0.000 0.556 233 P HA -0.198 nan 4.420 nan 0.000 0.216 233 P C 1.464 178.491 177.300 -0.455 0.000 1.150 233 P CA 1.005 63.868 63.100 -0.396 0.000 0.837 233 P CB 0.137 31.458 31.700 -0.631 0.000 0.786 234 L N -1.100 119.769 121.223 -0.591 0.000 2.156 234 L HA -0.086 4.254 4.340 0.000 0.000 0.208 234 L C 2.669 179.356 176.870 -0.306 0.000 1.095 234 L CA 0.900 55.365 54.840 -0.626 0.000 0.770 234 L CB -0.763 40.595 42.059 -1.169 0.000 0.914 234 L HN -0.173 nan 8.230 nan 0.000 0.439 235 V N -0.333 119.457 119.914 -0.207 0.000 2.307 235 V HA -0.235 3.885 4.120 0.000 0.000 0.245 235 V C 2.207 178.287 176.094 -0.023 0.000 1.045 235 V CA 1.228 63.498 62.300 -0.050 0.000 1.024 235 V CB -0.305 31.485 31.823 -0.056 0.000 0.651 235 V HN 0.332 nan 8.190 nan 0.000 0.449 236 L N 0.012 121.206 121.223 -0.049 0.000 2.492 236 L HA 0.163 4.503 4.340 0.000 0.000 0.223 236 L C 2.037 178.931 176.870 0.039 0.000 1.132 236 L CA 1.505 56.339 54.840 -0.011 0.000 0.850 236 L CB -1.046 40.997 42.059 -0.027 0.000 0.966 236 L HN 0.642 nan 8.230 nan 0.000 0.454 237 G N 0.624 109.470 108.800 0.077 0.000 2.267 237 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 237 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 237 G C 0.306 175.380 174.900 0.289 0.000 0.998 237 G CA 0.581 45.787 45.100 0.177 0.000 0.620 237 G HN 0.530 nan 8.290 nan 0.000 0.529 238 E N 0.881 121.222 120.200 0.236 0.000 2.339 238 E HA 0.699 5.049 4.350 0.000 0.000 0.262 238 E C -2.966 173.826 176.600 0.320 0.000 0.934 238 E CA -2.511 54.070 56.400 0.301 0.000 0.802 238 E CB 2.509 32.293 29.700 0.140 0.000 1.275 238 E HN 0.186 nan 8.360 nan 0.000 0.427 239 P HA 0.122 nan 4.420 nan 0.000 0.274 239 P C -0.549 176.771 177.300 0.034 0.000 1.246 239 P CA -0.484 62.728 63.100 0.186 0.000 0.795 239 P CB 0.839 32.727 31.700 0.313 0.000 1.006 240 V N 1.228 121.116 119.914 -0.044 0.000 2.448 240 V HA 0.153 4.273 4.120 0.000 0.000 0.295 240 V C 1.340 177.382 176.094 -0.085 0.000 1.025 240 V CA -0.113 62.151 62.300 -0.060 0.000 0.859 240 V CB 1.117 32.890 31.823 -0.083 0.000 0.988 240 V HN 0.551 nan 8.190 nan 0.000 0.431 241 S N 2.466 118.099 115.700 -0.112 0.000 2.335 241 S HA -0.046 4.424 4.470 0.000 0.000 0.217 241 S C 0.494 174.833 174.600 -0.436 0.000 1.032 241 S CA 1.168 59.202 58.200 -0.276 0.000 0.985 241 S CB -0.165 62.855 63.200 -0.300 0.000 0.896 241 S HN 0.901 nan 8.310 nan 0.000 0.445 242 H N 1.601 120.658 119.070 -0.021 0.000 2.539 242 H HA 0.440 4.996 4.556 -0.000 0.000 0.247 242 H C -2.678 172.623 175.328 -0.045 0.000 1.363 242 H CA -1.809 54.220 56.048 -0.032 0.000 1.371 242 H CB 0.052 29.798 29.762 -0.026 0.000 1.438 242 H HN 0.231 nan 8.280 nan 0.000 0.523 243 P HA 0.045 nan 4.420 nan 0.000 0.268 243 P C -0.229 177.060 177.300 -0.019 0.000 1.208 243 P CA -0.030 63.052 63.100 -0.030 0.000 0.777 243 P CB 0.896 32.556 31.700 -0.067 0.000 0.875 244 E N 0.080 120.261 120.200 -0.032 0.000 2.307 244 E HA 0.578 4.928 4.350 0.000 0.000 0.280 244 E C -1.629 174.946 176.600 -0.043 0.000 0.900 244 E CA -0.480 55.901 56.400 -0.031 0.000 0.790 244 E CB 1.221 30.910 29.700 -0.018 0.000 1.261 244 E HN 0.374 nan 8.360 nan 0.000 0.405 245 T N 3.324 117.849 114.554 -0.049 0.000 3.168 245 T HA 0.175 4.525 4.350 0.000 0.000 0.373 245 T C 0.471 175.135 174.700 -0.061 0.000 1.681 245 T CA -0.177 61.890 62.100 -0.054 0.000 1.135 245 T CB 0.317 69.149 68.868 -0.060 0.000 1.477 245 T HN 0.453 nan 8.240 nan 0.000 0.480 246 I N 2.266 122.796 120.570 -0.067 0.000 2.567 246 I HA 0.306 4.476 4.170 0.000 0.000 0.257 246 I C 1.695 177.754 176.117 -0.098 0.000 1.184 246 I CA 1.294 62.544 61.300 -0.083 0.000 1.451 246 I CB -0.673 37.268 38.000 -0.100 0.000 1.089 246 I HN 0.625 nan 8.210 nan 0.000 0.441 247 A N 1.171 123.936 122.820 -0.092 0.000 3.048 247 A HA 0.273 4.593 4.320 0.000 0.000 0.264 247 A C 1.660 179.202 177.584 -0.070 0.000 1.796 247 A CA 0.185 52.170 52.037 -0.087 0.000 1.445 247 A CB -1.405 17.551 19.000 -0.074 0.000 1.074 247 A HN 0.438 nan 8.150 nan 0.000 0.621 248 T N 1.209 115.720 114.554 -0.071 0.000 2.684 248 T HA -0.335 4.015 4.350 0.000 0.000 0.267 248 T C 2.135 176.801 174.700 -0.057 0.000 1.032 248 T CA 2.238 64.298 62.100 -0.066 0.000 1.155 248 T CB -0.271 68.559 68.868 -0.062 0.000 0.857 248 T HN 0.855 nan 8.240 nan 0.000 0.457 249 A N 1.138 123.932 122.820 -0.043 0.000 2.070 249 A HA 0.066 4.386 4.320 0.000 0.000 0.220 249 A C 2.011 179.589 177.584 -0.011 0.000 1.159 249 A CA 1.285 53.309 52.037 -0.022 0.000 0.656 249 A CB -0.775 18.224 19.000 -0.002 0.000 0.800 249 A HN 0.815 nan 8.150 nan 0.000 0.453 250 I N -5.274 115.278 120.570 -0.029 0.000 3.947 250 I HA 0.368 4.538 4.170 0.000 0.000 0.327 250 I C 0.763 176.840 176.117 -0.067 0.000 1.519 250 I CA -0.407 60.869 61.300 -0.040 0.000 1.122 250 I CB 0.332 38.310 38.000 -0.036 0.000 1.146 250 I HN -0.004 nan 8.210 nan 0.000 0.442 251 R N 2.885 123.343 120.500 -0.069 0.000 4.556 251 R HA 0.332 4.672 4.340 0.000 0.000 0.197 251 R C -0.851 175.394 176.300 -0.092 0.000 1.791 251 R CA -0.099 55.952 56.100 -0.083 0.000 1.526 251 R CB 0.039 30.288 30.300 -0.084 0.000 1.410 251 R HN 0.297 nan 8.270 nan 0.000 0.826 252 I N 0.865 121.376 120.570 -0.098 0.000 2.436 252 I HA 0.215 4.385 4.170 0.000 0.000 0.289 252 I C 1.170 177.206 176.117 -0.134 0.000 1.010 252 I CA -0.572 60.667 61.300 -0.100 0.000 1.098 252 I CB 1.574 39.520 38.000 -0.089 0.000 1.266 252 I HN 0.374 nan 8.210 nan 0.000 0.434 253 G N 3.389 112.120 108.800 -0.115 0.000 3.042 253 G HA2 0.044 4.004 3.960 0.000 0.000 0.212 253 G HA3 0.044 4.004 3.960 0.000 0.000 0.212 253 G C 0.518 175.326 174.900 -0.154 0.000 1.166 253 G CA 0.286 45.307 45.100 -0.132 0.000 0.767 253 G HN 0.546 nan 8.290 nan 0.000 0.546 254 S N 0.564 116.184 115.700 -0.134 0.000 2.397 254 S HA 0.467 4.937 4.470 0.000 0.000 0.190 254 S C -3.129 171.442 174.600 -0.048 0.000 1.100 254 S CA -0.946 57.212 58.200 -0.070 0.000 1.150 254 S CB 1.290 64.533 63.200 0.071 0.000 1.302 254 S HN -0.084 nan 8.310 nan 0.000 0.417 255 P HA 0.183 nan 4.420 nan 0.000 0.262 255 P C 0.820 178.166 177.300 0.077 0.000 1.182 255 P CA 0.058 63.102 63.100 -0.094 0.000 0.761 255 P CB 0.628 32.179 31.700 -0.248 0.000 0.795 256 A N 2.601 125.465 122.820 0.073 0.000 2.015 256 A HA -0.062 4.258 4.320 0.000 0.000 0.219 256 A C 1.464 179.119 177.584 0.119 0.000 1.163 256 A CA 1.311 53.408 52.037 0.099 0.000 0.646 256 A CB -0.434 18.612 19.000 0.077 0.000 0.806 256 A HN 0.471 nan 8.150 nan 0.000 0.448 257 S N -0.779 114.989 115.700 0.114 0.000 2.438 257 S HA 0.116 4.586 4.470 0.000 0.000 0.227 257 S C 0.444 175.156 174.600 0.186 0.000 1.265 257 S CA -0.744 57.535 58.200 0.131 0.000 1.265 257 S CB -0.332 62.932 63.200 0.107 0.000 0.987 257 S HN 0.646 nan 8.310 nan 0.000 0.502 258 W N 2.181 123.480 121.300 -0.002 0.000 2.388 258 W HA -0.103 4.557 4.660 -0.000 0.000 0.294 258 W C 1.623 178.143 176.519 0.002 0.000 1.212 258 W CA 1.104 58.434 57.345 -0.024 0.000 1.271 258 W CB -0.968 28.471 29.460 -0.035 0.000 1.126 258 W HN 0.288 nan 8.180 nan 0.000 0.535 259 T N 0.424 115.129 114.554 0.251 0.000 2.614 259 T HA -0.225 4.125 4.350 0.000 0.000 0.263 259 T C 2.046 176.844 174.700 0.164 0.000 1.055 259 T CA 3.050 65.234 62.100 0.140 0.000 1.162 259 T CB -0.780 68.132 68.868 0.073 0.000 0.863 259 T HN 0.252 nan 8.240 nan 0.000 0.414 260 S N 1.384 117.178 115.700 0.157 0.000 2.515 260 S HA 0.173 4.643 4.470 0.000 0.000 0.231 260 S C 2.199 176.908 174.600 0.183 0.000 0.987 260 S CA 0.761 59.056 58.200 0.159 0.000 0.936 260 S CB -0.357 62.930 63.200 0.145 0.000 0.766 260 S HN 0.473 nan 8.310 nan 0.000 0.528 261 A N 1.598 124.540 122.820 0.203 0.000 1.874 261 A HA 0.178 4.498 4.320 0.000 0.000 0.214 261 A C 2.348 180.126 177.584 0.323 0.000 1.189 261 A CA 1.283 53.469 52.037 0.247 0.000 0.615 261 A CB -1.052 18.061 19.000 0.187 0.000 0.830 261 A HN 0.424 nan 8.150 nan 0.000 0.443 262 V N 0.418 120.525 119.914 0.321 0.000 2.343 262 V HA -0.292 3.828 4.120 0.000 0.000 0.247 262 V C 2.407 178.586 176.094 0.143 0.000 1.051 262 V CA 2.365 64.851 62.300 0.310 0.000 1.036 262 V CB -0.911 31.082 31.823 0.284 0.000 0.654 262 V HN 0.636 nan 8.190 nan 0.000 0.451 263 E N 0.249 120.520 120.200 0.119 0.000 2.058 263 E HA -0.242 4.108 4.350 0.000 0.000 0.194 263 E C 2.355 178.934 176.600 -0.036 0.000 0.997 263 E CA 1.424 57.870 56.400 0.076 0.000 0.801 263 E CB -0.399 29.379 29.700 0.130 0.000 0.746 263 E HN 0.611 nan 8.360 nan 0.000 0.450 264 A N 1.448 124.218 122.820 -0.082 0.000 1.883 264 A HA -0.287 4.033 4.320 0.000 0.000 0.217 264 A C 2.207 179.385 177.584 -0.677 0.000 1.186 264 A CA 1.718 53.441 52.037 -0.523 0.000 0.624 264 A CB -0.570 18.298 19.000 -0.220 0.000 0.822 264 A HN 0.191 nan 8.150 nan 0.000 0.444 265 Q N -0.892 118.677 119.800 -0.385 0.000 2.050 265 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 265 Q C 2.173 177.988 176.000 -0.308 0.000 0.980 265 Q CA 1.880 57.414 55.803 -0.448 0.000 0.840 265 Q CB -0.393 28.000 28.738 -0.575 0.000 0.898 265 Q HN 0.645 nan 8.270 nan 0.000 0.424 266 Q N 0.500 120.197 119.800 -0.172 0.000 2.061 266 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 266 Q C 1.990 177.921 176.000 -0.116 0.000 0.984 266 Q CA 2.222 57.968 55.803 -0.096 0.000 0.846 266 Q CB -0.263 28.464 28.738 -0.019 0.000 0.902 266 Q HN 0.735 nan 8.270 nan 0.000 0.421 267 Q N -0.727 118.978 119.800 -0.159 0.000 2.392 267 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 267 Q C 1.341 177.223 176.000 -0.198 0.000 0.917 267 Q CA 0.909 56.680 55.803 -0.053 0.000 0.939 267 Q CB 0.204 29.049 28.738 0.179 0.000 1.063 267 Q HN 0.218 nan 8.270 nan 0.000 0.516 268 S N 0.502 115.816 115.700 -0.644 0.000 2.540 268 S HA 0.141 4.611 4.470 0.000 0.000 0.218 268 S C 0.179 174.612 174.600 -0.277 0.000 0.977 268 S CA -0.463 57.311 58.200 -0.711 0.000 0.918 268 S CB 0.042 62.471 63.200 -1.284 0.000 0.806 268 S HN 0.305 nan 8.310 nan 0.000 0.496 269 K N 0.803 121.092 120.400 -0.186 0.000 3.148 269 K HA -0.120 4.200 4.320 0.000 0.000 0.267 269 K C 0.513 177.132 176.600 0.030 0.000 0.996 269 K CA 0.760 57.007 56.287 -0.067 0.000 0.737 269 K CB -2.686 29.787 32.500 -0.045 0.000 1.308 269 K HN 0.598 nan 8.250 nan 0.000 0.470 270 G N 0.244 108.999 108.800 -0.076 0.000 2.583 270 G HA2 0.656 4.616 3.960 0.000 0.000 0.280 270 G HA3 0.656 4.616 3.960 0.000 0.000 0.280 270 G C -0.603 174.174 174.900 -0.205 0.000 1.376 270 G CA -0.564 44.523 45.100 -0.021 0.000 1.043 270 G HN 0.296 nan 8.290 nan 0.000 0.538 271 R N -1.457 118.687 120.500 -0.593 0.000 2.668 271 R HA 0.496 4.836 4.340 0.000 0.000 0.272 271 R C -1.814 174.038 176.300 -0.747 0.000 1.019 271 R CA -0.702 54.932 56.100 -0.776 0.000 0.894 271 R CB 1.390 30.913 30.300 -1.295 0.000 1.228 271 R HN 0.361 nan 8.270 nan 0.000 0.460 272 F N 3.856 123.631 119.950 -0.293 0.000 2.436 272 F HA 0.530 5.057 4.527 -0.000 0.000 0.340 272 F C -0.399 175.261 175.800 -0.233 0.000 1.113 272 F CA -1.013 56.851 58.000 -0.228 0.000 1.022 272 F CB 1.821 40.727 39.000 -0.158 0.000 1.128 272 F HN 0.223 nan 8.300 nan 0.000 0.466 273 L N 2.833 124.055 121.223 -0.001 0.000 2.409 273 L HA 0.827 5.167 4.340 0.000 0.000 0.262 273 L C -0.949 175.891 176.870 -0.049 0.000 0.992 273 L CA -0.649 54.147 54.840 -0.073 0.000 0.817 273 L CB 1.898 43.873 42.059 -0.140 0.000 1.350 273 L HN 0.640 nan 8.230 nan 0.000 0.411 274 A N 3.006 125.794 122.820 -0.053 0.000 2.303 274 A HA 0.948 5.268 4.320 0.000 0.000 0.317 274 A C -0.749 176.809 177.584 -0.043 0.000 1.149 274 A CA 0.044 52.050 52.037 -0.051 0.000 0.822 274 A CB 1.049 20.018 19.000 -0.050 0.000 1.131 274 A HN 1.100 nan 8.150 nan 0.000 0.493 275 A N 1.300 124.097 122.820 -0.038 0.000 2.386 275 A HA 0.723 5.043 4.320 0.000 0.000 0.311 275 A C 0.367 177.936 177.584 -0.025 0.000 1.068 275 A CA 0.039 52.059 52.037 -0.027 0.000 0.743 275 A CB 0.856 19.842 19.000 -0.022 0.000 1.258 275 A HN 1.906 nan 8.150 nan 0.000 0.429 276 S N 1.102 116.792 115.700 -0.017 0.000 2.600 276 S HA 0.164 4.634 4.470 0.000 0.000 0.265 276 S C 0.339 174.931 174.600 -0.014 0.000 1.325 276 S CA 0.209 58.400 58.200 -0.016 0.000 1.002 276 S CB 0.623 63.817 63.200 -0.010 0.000 0.921 276 S HN 0.592 nan 8.310 nan 0.000 0.554 277 D N 1.087 121.476 120.400 -0.017 0.000 2.123 277 D HA -0.080 4.560 4.640 0.000 0.000 0.196 277 D C 1.848 178.147 176.300 -0.002 0.000 0.992 277 D CA 1.637 55.626 54.000 -0.019 0.000 0.833 277 D CB -0.356 40.430 40.800 -0.023 0.000 0.954 277 D HN 0.732 nan 8.370 nan 0.000 0.455 278 E N 0.722 120.925 120.200 0.006 0.000 2.038 278 E HA -0.155 4.195 4.350 0.000 0.000 0.195 278 E C 2.053 178.674 176.600 0.035 0.000 1.000 278 E CA 0.980 57.392 56.400 0.021 0.000 0.803 278 E CB -0.191 29.517 29.700 0.013 0.000 0.750 278 E HN 0.417 nan 8.360 nan 0.000 0.448 279 E N -0.004 120.210 120.200 0.024 0.000 2.118 279 E HA -0.174 4.176 4.350 0.000 0.000 0.195 279 E C 2.082 178.709 176.600 0.045 0.000 0.992 279 E CA 0.900 57.318 56.400 0.030 0.000 0.804 279 E CB -0.170 29.538 29.700 0.014 0.000 0.741 279 E HN 0.288 nan 8.360 nan 0.000 0.458 280 I N 0.487 121.076 120.570 0.032 0.000 2.252 280 I HA -0.246 3.924 4.170 0.000 0.000 0.245 280 I C 2.114 178.282 176.117 0.085 0.000 1.102 280 I CA 0.471 61.792 61.300 0.035 0.000 1.385 280 I CB -0.087 37.908 38.000 -0.010 0.000 1.064 280 I HN 0.132 nan 8.210 nan 0.000 0.414 281 L N 0.839 122.118 121.223 0.093 0.000 2.046 281 L HA -0.167 4.173 4.340 0.000 0.000 0.208 281 L C 2.767 179.843 176.870 0.343 0.000 1.077 281 L CA 2.118 57.088 54.840 0.216 0.000 0.747 281 L CB -1.579 40.591 42.059 0.184 0.000 0.896 281 L HN 0.225 nan 8.230 nan 0.000 0.432 282 A N -0.622 122.318 122.820 0.200 0.000 1.892 282 A HA -0.242 4.078 4.320 0.000 0.000 0.218 282 A C 2.482 180.176 177.584 0.184 0.000 1.188 282 A CA 2.307 54.444 52.037 0.167 0.000 0.631 282 A CB -0.879 18.173 19.000 0.087 0.000 0.822 282 A HN 0.438 nan 8.150 nan 0.000 0.447 283 A N -1.704 121.210 122.820 0.156 0.000 1.873 283 A HA -0.034 4.286 4.320 0.000 0.000 0.215 283 A C 2.109 179.791 177.584 0.163 0.000 1.186 283 A CA 1.617 53.731 52.037 0.128 0.000 0.616 283 A CB -0.916 18.139 19.000 0.091 0.000 0.823 283 A HN 0.760 nan 8.150 nan 0.000 0.442 284 Y N 0.761 121.085 120.300 0.039 0.000 2.069 284 Y HA -0.377 4.173 4.550 -0.000 0.000 0.278 284 Y C 2.336 178.216 175.900 -0.033 0.000 1.175 284 Y CA 2.601 60.693 58.100 -0.013 0.000 1.134 284 Y CB -0.868 37.559 38.460 -0.056 0.000 0.965 284 Y HN 0.556 nan 8.280 nan 0.000 0.498 285 H N -1.262 117.833 119.070 0.041 0.000 2.389 285 H HA -0.117 4.439 4.556 0.000 0.000 0.299 285 H C 2.019 177.324 175.328 -0.037 0.000 1.081 285 H CA 1.515 57.524 56.048 -0.064 0.000 1.345 285 H CB -0.427 29.344 29.762 0.015 0.000 1.393 285 H HN 0.378 nan 8.280 nan 0.000 0.520 286 L N 0.814 122.111 121.223 0.124 0.000 1.989 286 L HA -0.171 4.169 4.340 0.000 0.000 0.211 286 L C 2.256 179.147 176.870 0.036 0.000 1.071 286 L CA 1.448 56.330 54.840 0.070 0.000 0.749 286 L CB -0.656 41.443 42.059 0.067 0.000 0.890 286 L HN 0.262 nan 8.230 nan 0.000 0.431 287 V N -1.987 117.945 119.914 0.030 0.000 2.407 287 V HA -0.197 3.923 4.120 0.000 0.000 0.248 287 V C 2.616 178.717 176.094 0.011 0.000 1.055 287 V CA 1.492 63.804 62.300 0.022 0.000 1.049 287 V CB -2.187 29.654 31.823 0.030 0.000 0.662 287 V HN 0.473 nan 8.190 nan 0.000 0.455 288 A N 0.957 123.768 122.820 -0.015 0.000 1.877 288 A HA -0.139 4.181 4.320 0.000 0.000 0.216 288 A C 2.447 180.015 177.584 -0.028 0.000 1.186 288 A CA 1.856 53.876 52.037 -0.029 0.000 0.620 288 A CB -0.494 18.442 19.000 -0.108 0.000 0.822 288 A HN 0.568 nan 8.150 nan 0.000 0.443 289 R N -1.365 119.127 120.500 -0.014 0.000 2.193 289 R HA 0.104 4.444 4.340 0.000 0.000 0.213 289 R C 1.340 177.641 176.300 0.000 0.000 1.055 289 R CA 1.129 57.226 56.100 -0.005 0.000 0.995 289 R CB -0.075 30.234 30.300 0.015 0.000 0.893 289 R HN 0.383 nan 8.270 nan 0.000 0.459 290 V N -0.032 119.886 119.914 0.006 0.000 3.572 290 V HA 0.025 4.145 4.120 0.000 0.000 0.260 290 V C 1.290 177.388 176.094 0.007 0.000 1.324 290 V CA 0.807 63.111 62.300 0.007 0.000 1.068 290 V CB 0.782 32.611 31.823 0.010 0.000 0.837 290 V HN 0.093 nan 8.190 nan 0.000 0.450 291 E N 0.032 120.239 120.200 0.011 0.000 2.330 291 E HA 0.265 4.615 4.350 0.000 0.000 0.200 291 E C 1.655 178.265 176.600 0.017 0.000 0.922 291 E CA 1.010 57.419 56.400 0.015 0.000 0.935 291 E CB 0.805 30.517 29.700 0.020 0.000 0.917 291 E HN 0.493 nan 8.360 nan 0.000 0.491 292 G N 1.672 110.481 108.800 0.015 0.000 2.134 292 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 292 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 292 G C 0.215 175.139 174.900 0.039 0.000 0.993 292 G CA 0.317 45.428 45.100 0.017 0.000 0.669 292 G HN 0.293 nan 8.290 nan 0.000 0.519 293 V N -1.711 118.233 119.914 0.050 0.000 2.357 293 V HA 0.823 4.943 4.120 0.000 0.000 0.284 293 V C -0.113 176.058 176.094 0.129 0.000 1.018 293 V CA -1.680 60.666 62.300 0.078 0.000 0.841 293 V CB 1.360 33.216 31.823 0.055 0.000 0.991 293 V HN 0.777 nan 8.190 nan 0.000 0.437 294 F N 6.262 126.187 119.950 -0.042 0.000 2.390 294 F HA 0.744 5.271 4.527 -0.000 0.000 0.361 294 F C -0.308 175.480 175.800 -0.019 0.000 1.124 294 F CA -0.914 57.045 58.000 -0.069 0.000 1.149 294 F CB 1.088 40.053 39.000 -0.059 0.000 1.160 294 F HN 0.492 nan 8.300 nan 0.000 0.501 295 V N 6.340 126.176 119.914 -0.130 0.000 2.680 295 V HA 0.278 4.398 4.120 0.000 0.000 0.309 295 V C -0.156 175.880 176.094 -0.097 0.000 1.052 295 V CA -0.869 61.363 62.300 -0.114 0.000 0.908 295 V CB 1.831 33.665 31.823 0.019 0.000 1.001 295 V HN 0.674 nan 8.190 nan 0.000 0.431 296 E N 5.924 126.058 120.200 -0.109 0.000 2.373 296 E HA 0.215 4.565 4.350 0.000 0.000 0.263 296 E C -1.965 174.630 176.600 -0.008 0.000 1.073 296 E CA -1.529 54.830 56.400 -0.068 0.000 0.894 296 E CB 1.869 31.505 29.700 -0.106 0.000 1.008 296 E HN 0.331 nan 8.360 nan 0.000 0.420 297 P HA -0.151 nan 4.420 nan 0.000 0.217 297 P C 0.835 178.089 177.300 -0.076 0.000 1.148 297 P CA 2.148 65.133 63.100 -0.191 0.000 0.828 297 P CB 0.080 31.594 31.700 -0.310 0.000 0.783 298 A N -0.581 122.209 122.820 -0.050 0.000 1.902 298 A HA -0.188 4.132 4.320 0.000 0.000 0.217 298 A C 2.335 179.924 177.584 0.009 0.000 1.181 298 A CA 2.229 54.256 52.037 -0.017 0.000 0.623 298 A CB -1.548 17.456 19.000 0.006 0.000 0.818 298 A HN 0.144 nan 8.150 nan 0.000 0.443 299 S N 0.080 115.795 115.700 0.024 0.000 2.382 299 S HA -0.058 4.412 4.470 0.000 0.000 0.228 299 S C 2.254 176.876 174.600 0.036 0.000 1.027 299 S CA 1.153 59.374 58.200 0.035 0.000 0.991 299 S CB -0.484 62.740 63.200 0.039 0.000 0.823 299 S HN 0.808 nan 8.310 nan 0.000 0.469 300 A N 1.892 124.745 122.820 0.055 0.000 1.877 300 A HA 0.068 4.388 4.320 0.000 0.000 0.216 300 A C 2.415 180.023 177.584 0.040 0.000 1.186 300 A CA 1.754 53.839 52.037 0.081 0.000 0.620 300 A CB -1.267 17.817 19.000 0.140 0.000 0.822 300 A HN 0.522 nan 8.150 nan 0.000 0.443 301 A N -0.438 122.390 122.820 0.013 0.000 1.892 301 A HA -0.221 4.099 4.320 0.000 0.000 0.218 301 A C 2.486 180.066 177.584 -0.006 0.000 1.188 301 A CA 2.616 54.651 52.037 -0.003 0.000 0.631 301 A CB -1.289 17.700 19.000 -0.019 0.000 0.822 301 A HN 0.735 nan 8.150 nan 0.000 0.447 302 S N -0.138 115.558 115.700 -0.007 0.000 2.380 302 S HA -0.241 4.229 4.470 0.000 0.000 0.229 302 S C 1.910 176.499 174.600 -0.018 0.000 1.050 302 S CA 1.965 60.154 58.200 -0.020 0.000 1.100 302 S CB -0.696 62.488 63.200 -0.025 0.000 0.984 302 S HN 0.490 nan 8.310 nan 0.000 0.434 303 I N 1.916 122.484 120.570 -0.004 0.000 2.118 303 I HA -0.229 3.941 4.170 0.000 0.000 0.241 303 I C 2.933 179.053 176.117 0.006 0.000 1.070 303 I CA 1.333 62.635 61.300 0.002 0.000 1.327 303 I CB -0.889 37.123 38.000 0.019 0.000 1.034 303 I HN 0.458 nan 8.210 nan 0.000 0.405 304 A N 1.216 124.045 122.820 0.015 0.000 1.884 304 A HA -0.227 4.093 4.320 0.000 0.000 0.219 304 A C 2.450 180.034 177.584 0.000 0.000 1.197 304 A CA 2.371 54.417 52.037 0.015 0.000 0.637 304 A CB -1.664 17.347 19.000 0.019 0.000 0.827 304 A HN 0.515 nan 8.150 nan 0.000 0.450 305 G N -0.821 107.971 108.800 -0.012 0.000 2.432 305 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 305 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 305 G C 1.549 176.433 174.900 -0.027 0.000 1.135 305 G CA 0.895 45.978 45.100 -0.029 0.000 0.767 305 G HN 0.453 nan 8.290 nan 0.000 0.550 306 L N -0.091 121.123 121.223 -0.014 0.000 1.988 306 L HA 0.026 4.366 4.340 0.000 0.000 0.207 306 L C 2.915 179.795 176.870 0.016 0.000 1.071 306 L CA 1.068 55.909 54.840 0.002 0.000 0.744 306 L CB -0.286 41.770 42.059 -0.006 0.000 0.893 306 L HN 0.210 nan 8.230 nan 0.000 0.433 307 L N 0.042 121.271 121.223 0.010 0.000 2.013 307 L HA -0.332 4.008 4.340 0.000 0.000 0.212 307 L C 2.682 179.562 176.870 0.017 0.000 1.073 307 L CA 1.730 56.579 54.840 0.015 0.000 0.753 307 L CB -0.623 41.444 42.059 0.015 0.000 0.890 307 L HN 0.299 nan 8.230 nan 0.000 0.432 308 K N -0.137 120.269 120.400 0.009 0.000 2.097 308 K HA -0.186 4.134 4.320 0.000 0.000 0.206 308 K C 2.092 178.703 176.600 0.017 0.000 1.049 308 K CA 1.349 57.640 56.287 0.006 0.000 0.933 308 K CB -0.073 32.420 32.500 -0.010 0.000 0.717 308 K HN 0.331 nan 8.250 nan 0.000 0.442 309 A N 1.061 123.896 122.820 0.026 0.000 1.970 309 A HA -0.072 4.248 4.320 0.000 0.000 0.216 309 A C 1.976 179.635 177.584 0.126 0.000 1.170 309 A CA 1.156 53.240 52.037 0.079 0.000 0.645 309 A CB -0.519 18.534 19.000 0.088 0.000 0.816 309 A HN 0.473 nan 8.150 nan 0.000 0.447 310 I N -1.951 118.669 120.570 0.084 0.000 2.361 310 I HA -0.164 4.006 4.170 0.000 0.000 0.251 310 I C 1.345 177.491 176.117 0.048 0.000 1.133 310 I CA 2.159 63.497 61.300 0.063 0.000 1.413 310 I CB -0.446 37.576 38.000 0.036 0.000 1.073 310 I HN 0.114 nan 8.210 nan 0.000 0.424 311 D N 0.985 121.410 120.400 0.042 0.000 2.137 311 D HA -0.149 4.491 4.640 0.000 0.000 0.202 311 D C 1.543 177.868 176.300 0.041 0.000 0.970 311 D CA 1.278 55.298 54.000 0.032 0.000 0.837 311 D CB -0.247 40.566 40.800 0.023 0.000 0.981 311 D HN 0.387 nan 8.370 nan 0.000 0.475 312 D N -0.025 120.408 120.400 0.054 0.000 2.228 312 D HA -0.119 4.521 4.640 0.000 0.000 0.203 312 D C 1.764 178.116 176.300 0.087 0.000 0.988 312 D CA 1.700 55.741 54.000 0.068 0.000 0.864 312 D CB -0.055 40.794 40.800 0.081 0.000 0.928 312 D HN 0.420 nan 8.370 nan 0.000 0.469 313 G N -0.879 107.976 108.800 0.092 0.000 2.234 313 G HA2 -0.323 3.637 3.960 0.000 0.000 0.235 313 G HA3 -0.323 3.637 3.960 0.000 0.000 0.235 313 G C 1.040 175.991 174.900 0.086 0.000 0.997 313 G CA 0.376 45.517 45.100 0.068 0.000 0.623 313 G HN 0.356 nan 8.290 nan 0.000 0.514 314 W N 1.364 122.648 121.300 -0.027 0.000 2.359 314 W HA 0.226 4.886 4.660 -0.000 0.000 0.275 314 W C 0.871 177.366 176.519 -0.039 0.000 1.217 314 W CA 1.852 59.176 57.345 -0.035 0.000 1.196 314 W CB 0.170 29.606 29.460 -0.040 0.000 1.129 314 W HN 0.224 nan 8.180 nan 0.000 0.566 315 V N 2.162 122.149 119.914 0.122 0.000 2.333 315 V HA 0.479 4.599 4.120 0.000 0.000 0.274 315 V C 0.644 176.705 176.094 -0.056 0.000 1.028 315 V CA -0.970 61.327 62.300 -0.006 0.000 0.851 315 V CB 0.001 31.882 31.823 0.096 0.000 1.000 315 V HN 0.116 nan 8.190 nan 0.000 0.456 316 A N 6.540 129.281 122.820 -0.132 0.000 2.540 316 A HA 0.264 4.584 4.320 0.000 0.000 0.239 316 A C 0.801 178.350 177.584 -0.059 0.000 1.061 316 A CA -0.136 51.842 52.037 -0.099 0.000 0.758 316 A CB 0.027 18.955 19.000 -0.121 0.000 0.991 316 A HN 0.758 nan 8.150 nan 0.000 0.502 317 R N 1.121 121.596 120.500 -0.042 0.000 2.619 317 R HA 0.071 4.411 4.340 0.000 0.000 0.268 317 R C 1.460 177.741 176.300 -0.032 0.000 0.990 317 R CA 1.387 57.469 56.100 -0.030 0.000 1.092 317 R CB -0.376 29.909 30.300 -0.024 0.000 0.935 317 R HN 1.759 nan 8.270 nan 0.000 0.415 318 G N 1.698 110.481 108.800 -0.027 0.000 2.212 318 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 318 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 318 G C 0.303 175.185 174.900 -0.029 0.000 1.002 318 G CA 0.966 46.050 45.100 -0.026 0.000 0.729 318 G HN 0.757 nan 8.290 nan 0.000 0.517 319 S N -1.080 114.599 115.700 -0.036 0.000 2.655 319 S HA 0.697 5.167 4.470 0.000 0.000 0.265 319 S C 0.260 174.843 174.600 -0.028 0.000 1.240 319 S CA 0.212 58.391 58.200 -0.036 0.000 0.986 319 S CB 1.592 64.758 63.200 -0.056 0.000 0.985 319 S HN 0.474 nan 8.310 nan 0.000 0.562 320 T N 1.218 115.764 114.554 -0.014 0.000 2.799 320 T HA 0.595 4.945 4.350 0.000 0.000 0.286 320 T C -0.664 174.039 174.700 0.005 0.000 0.973 320 T CA -0.575 61.527 62.100 0.003 0.000 1.035 320 T CB 0.926 69.822 68.868 0.048 0.000 0.932 320 T HN 0.544 nan 8.240 nan 0.000 0.469 321 V N 3.318 123.228 119.914 -0.006 0.000 2.638 321 V HA 0.488 4.608 4.120 0.000 0.000 0.306 321 V C -0.373 175.716 176.094 -0.009 0.000 1.052 321 V CA -0.915 61.376 62.300 -0.015 0.000 0.885 321 V CB 2.049 33.853 31.823 -0.031 0.000 0.999 321 V HN 0.683 nan 8.190 nan 0.000 0.424 322 V N 3.349 123.224 119.914 -0.066 0.000 2.370 322 V HA 0.350 4.470 4.120 0.000 0.000 0.283 322 V C -0.041 175.802 176.094 -0.420 0.000 1.023 322 V CA -0.425 61.792 62.300 -0.139 0.000 0.857 322 V CB 1.547 33.345 31.823 -0.041 0.000 0.985 322 V HN 1.058 nan 8.190 nan 0.000 0.443 323 C N 5.146 124.309 119.300 -0.228 0.000 2.264 323 C HA 0.561 5.021 4.460 0.000 0.000 0.324 323 C C 0.841 175.734 174.990 -0.161 0.000 1.267 323 C CA -0.228 58.657 59.018 -0.222 0.000 1.618 323 C CB -0.090 27.590 27.740 -0.101 0.000 2.278 323 C HN 0.936 nan 8.230 nan 0.000 0.499 324 T N 5.266 119.711 114.554 -0.182 0.000 2.779 324 T HA 0.208 4.558 4.350 0.000 0.000 0.296 324 T C -0.049 174.637 174.700 -0.022 0.000 0.938 324 T CA 0.235 62.306 62.100 -0.048 0.000 1.119 324 T CB 0.796 69.623 68.868 -0.069 0.000 0.891 324 T HN 0.633 nan 8.240 nan 0.000 0.526 325 V N 5.698 125.627 119.914 0.024 0.000 2.304 325 V HA 0.185 4.305 4.120 0.000 0.000 0.269 325 V C 1.523 177.665 176.094 0.080 0.000 1.036 325 V CA -0.234 62.089 62.300 0.038 0.000 0.840 325 V CB 0.872 32.715 31.823 0.033 0.000 1.036 325 V HN 1.171 nan 8.190 nan 0.000 0.466 326 T N 2.211 116.831 114.554 0.110 0.000 3.055 326 T HA 0.253 4.603 4.350 0.000 0.000 0.265 326 T C 0.767 175.610 174.700 0.239 0.000 1.111 326 T CA 0.608 62.855 62.100 0.246 0.000 1.118 326 T CB 0.211 69.292 68.868 0.356 0.000 0.909 326 T HN 0.835 nan 8.240 nan 0.000 0.501 327 G N 0.203 109.068 108.800 0.110 0.000 2.690 327 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 327 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 327 G C -1.705 173.179 174.900 -0.026 0.000 1.399 327 G CA -1.158 43.967 45.100 0.042 0.000 0.890 327 G HN 0.241 nan 8.290 nan 0.000 0.485 328 N N -0.389 118.278 118.700 -0.056 0.000 2.497 328 N HA 0.386 5.126 4.740 0.000 0.000 0.271 328 N C 1.677 177.016 175.510 -0.286 0.000 1.142 328 N CA 0.559 53.534 53.050 -0.125 0.000 0.965 328 N CB 1.147 39.595 38.487 -0.065 0.000 1.077 328 N HN 0.530 nan 8.380 nan 0.000 0.462 329 G N 2.768 111.197 108.800 -0.619 0.000 2.475 329 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 329 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 329 G C 1.228 175.588 174.900 -0.900 0.000 1.125 329 G CA 0.660 44.959 45.100 -1.336 0.000 0.755 329 G HN 0.600 nan 8.290 nan 0.000 0.565 330 L N -0.192 120.778 121.223 -0.421 0.000 2.353 330 L HA -0.032 4.308 4.340 0.000 0.000 0.220 330 L C 2.806 179.663 176.870 -0.020 0.000 1.133 330 L CA 0.797 55.637 54.840 -0.001 0.000 0.798 330 L CB -0.184 41.926 42.059 0.086 0.000 0.922 330 L HN 0.180 nan 8.230 nan 0.000 0.445 331 K N -0.478 119.872 120.400 -0.083 0.000 2.147 331 K HA -0.150 4.170 4.320 0.000 0.000 0.205 331 K C 0.450 177.032 176.600 -0.029 0.000 1.049 331 K CA 0.882 57.142 56.287 -0.046 0.000 0.936 331 K CB -0.017 32.450 32.500 -0.055 0.000 0.722 331 K HN 0.104 nan 8.250 nan 0.000 0.446 332 D N -0.022 120.356 120.400 -0.037 0.000 2.483 332 D HA 0.107 4.747 4.640 0.000 0.000 0.281 332 D C -1.859 174.488 176.300 0.078 0.000 1.174 332 D CA -2.296 51.704 54.000 0.000 0.000 0.938 332 D CB 1.113 41.890 40.800 -0.037 0.000 1.002 332 D HN -0.083 nan 8.370 nan 0.000 0.501 333 P HA -0.096 nan 4.420 nan 0.000 0.217 333 P C 0.794 178.160 177.300 0.110 0.000 1.150 333 P CA 0.716 63.893 63.100 0.127 0.000 0.832 333 P CB 0.705 32.457 31.700 0.088 0.000 0.787 334 D N -0.374 120.065 120.400 0.066 0.000 2.123 334 D HA -0.112 4.528 4.640 0.000 0.000 0.196 334 D C 1.915 178.251 176.300 0.061 0.000 0.992 334 D CA 1.543 55.573 54.000 0.049 0.000 0.833 334 D CB -1.024 39.787 40.800 0.020 0.000 0.954 334 D HN 0.174 nan 8.370 nan 0.000 0.455 335 T N 0.424 115.010 114.554 0.054 0.000 2.821 335 T HA -0.051 4.299 4.350 0.000 0.000 0.267 335 T C 2.016 176.832 174.700 0.194 0.000 1.046 335 T CA 1.214 63.336 62.100 0.037 0.000 1.139 335 T CB -0.260 68.515 68.868 -0.155 0.000 0.871 335 T HN 0.192 nan 8.240 nan 0.000 0.454 336 A N 1.356 124.349 122.820 0.289 0.000 1.940 336 A HA -0.020 4.300 4.320 0.000 0.000 0.219 336 A C 2.282 179.970 177.584 0.174 0.000 1.176 336 A CA 1.201 53.421 52.037 0.304 0.000 0.631 336 A CB -0.858 18.332 19.000 0.317 0.000 0.814 336 A HN 0.471 nan 8.150 nan 0.000 0.446 337 L N -0.892 120.409 121.223 0.129 0.000 2.017 337 L HA -0.100 4.240 4.340 0.000 0.000 0.208 337 L C 0.745 177.673 176.870 0.096 0.000 1.073 337 L CA 0.770 55.663 54.840 0.089 0.000 0.745 337 L CB -0.439 41.658 42.059 0.064 0.000 0.894 337 L HN 0.141 nan 8.230 nan 0.000 0.432 338 K N 0.902 121.365 120.400 0.105 0.000 2.485 338 K HA -0.058 4.262 4.320 0.000 0.000 0.277 338 K C -0.051 176.622 176.600 0.123 0.000 0.990 338 K CA 0.447 56.791 56.287 0.094 0.000 0.994 338 K CB -0.102 32.446 32.500 0.080 0.000 0.906 338 K HN 0.106 nan 8.250 nan 0.000 0.488 339 D N 1.028 121.476 120.400 0.081 0.000 2.686 339 D HA -0.240 4.400 4.640 0.000 0.000 0.235 339 D C -0.528 175.814 176.300 0.071 0.000 1.160 339 D CA 0.849 54.888 54.000 0.065 0.000 0.645 339 D CB -0.873 39.963 40.800 0.060 0.000 1.039 339 D HN 0.517 nan 8.370 nan 0.000 0.423 340 M N 0.993 120.633 119.600 0.067 0.000 2.205 340 M HA 0.362 4.842 4.480 0.000 0.000 0.344 340 M C -2.178 174.137 176.300 0.025 0.000 1.085 340 M CA -1.382 53.952 55.300 0.057 0.000 1.001 340 M CB 1.611 34.249 32.600 0.062 0.000 1.626 340 M HN -0.272 nan 8.290 nan 0.000 0.442 341 P HA 0.090 nan 4.420 nan 0.000 0.264 341 P C -1.148 176.154 177.300 0.003 0.000 1.193 341 P CA -0.003 63.098 63.100 0.002 0.000 0.763 341 P CB 0.619 32.315 31.700 -0.006 0.000 0.810 342 S N 1.828 117.530 115.700 0.002 0.000 2.422 342 S HA 0.322 4.792 4.470 0.000 0.000 0.298 342 S C 0.198 174.797 174.600 -0.002 0.000 1.118 342 S CA -0.626 57.575 58.200 0.001 0.000 1.083 342 S CB 0.449 63.650 63.200 0.003 0.000 0.971 342 S HN 0.210 nan 8.310 nan 0.000 0.478 343 V N 4.007 123.919 119.914 -0.003 0.000 2.644 343 V HA 0.513 4.633 4.120 0.000 0.000 0.295 343 V C 0.410 176.502 176.094 -0.004 0.000 1.053 343 V CA -0.839 61.458 62.300 -0.005 0.000 0.987 343 V CB 1.503 33.322 31.823 -0.006 0.000 1.006 343 V HN 0.897 nan 8.190 nan 0.000 0.472 344 S N 3.127 118.824 115.700 -0.004 0.000 2.651 344 S HA 0.684 5.154 4.470 0.000 0.000 0.291 344 S C -2.597 172.001 174.600 -0.003 0.000 1.141 344 S CA -1.376 56.822 58.200 -0.003 0.000 1.027 344 S CB 0.623 63.821 63.200 -0.003 0.000 1.043 344 S HN 0.662 nan 8.310 nan 0.000 0.530 345 P HA 0.301 nan 4.420 nan 0.000 0.265 345 P C -1.259 176.040 177.300 -0.003 0.000 1.187 345 P CA -0.228 62.870 63.100 -0.003 0.000 0.766 345 P CB 0.293 31.991 31.700 -0.003 0.000 0.820 346 V N 4.694 124.605 119.914 -0.003 0.000 2.709 346 V HA 0.319 4.439 4.120 0.000 0.000 0.308 346 V C -2.031 174.062 176.094 -0.003 0.000 1.062 346 V CA -1.612 60.686 62.300 -0.003 0.000 0.901 346 V CB 1.503 33.324 31.823 -0.004 0.000 1.003 346 V HN 0.586 nan 8.190 nan 0.000 0.425 347 P HA -0.033 nan 4.420 nan 0.000 0.264 347 P C 0.925 178.224 177.300 -0.003 0.000 1.173 347 P CA 0.135 63.234 63.100 -0.003 0.000 0.761 347 P CB 0.385 32.084 31.700 -0.002 0.000 0.794 348 V N -0.412 119.501 119.914 -0.002 0.000 2.626 348 V HA -0.127 3.993 4.120 0.000 0.000 0.252 348 V C 0.780 176.872 176.094 -0.002 0.000 1.067 348 V CA 1.179 63.477 62.300 -0.002 0.000 1.081 348 V CB -1.395 30.427 31.823 -0.002 0.000 0.686 348 V HN 0.634 nan 8.190 nan 0.000 0.468 349 D N 2.351 122.750 120.400 -0.002 0.000 2.458 349 D HA 0.034 4.674 4.640 0.000 0.000 0.243 349 D C -1.402 174.896 176.300 -0.002 0.000 1.146 349 D CA -1.697 52.301 54.000 -0.002 0.000 0.877 349 D CB 0.803 41.602 40.800 -0.002 0.000 1.176 349 D HN 0.255 nan 8.370 nan 0.000 0.461 350 P HA -0.126 nan 4.420 nan 0.000 0.228 350 P C 1.307 178.606 177.300 -0.003 0.000 1.151 350 P CA 0.327 63.425 63.100 -0.003 0.000 0.770 350 P CB 0.215 31.913 31.700 -0.002 0.000 0.786 351 V N 0.490 120.402 119.914 -0.002 0.000 2.446 351 V HA -0.033 4.087 4.120 0.000 0.000 0.244 351 V C 2.648 178.740 176.094 -0.003 0.000 1.039 351 V CA 1.679 63.977 62.300 -0.002 0.000 1.045 351 V CB -1.743 30.078 31.823 -0.002 0.000 0.681 351 V HN 0.072 nan 8.190 nan 0.000 0.459 352 A N -0.535 122.284 122.820 -0.003 0.000 2.248 352 A HA 0.000 4.320 4.320 0.000 0.000 0.210 352 A C 2.216 179.798 177.584 -0.004 0.000 1.174 352 A CA 1.609 53.644 52.037 -0.003 0.000 0.750 352 A CB -0.257 18.741 19.000 -0.003 0.000 0.780 352 A HN 0.371 nan 8.150 nan 0.000 0.478 353 V N -1.980 117.932 119.914 -0.004 0.000 3.048 353 V HA 0.009 4.129 4.120 0.000 0.000 0.241 353 V C 2.063 178.155 176.094 -0.004 0.000 1.129 353 V CA 1.363 63.660 62.300 -0.004 0.000 1.128 353 V CB 0.407 32.228 31.823 -0.004 0.000 0.849 353 V HN 0.197 nan 8.190 nan 0.000 0.475 354 V N 0.393 120.305 119.914 -0.004 0.000 2.407 354 V HA -0.154 3.966 4.120 0.000 0.000 0.248 354 V C 2.338 178.429 176.094 -0.004 0.000 1.055 354 V CA 2.655 64.952 62.300 -0.004 0.000 1.049 354 V CB -0.118 31.703 31.823 -0.003 0.000 0.662 354 V HN 0.668 nan 8.190 nan 0.000 0.455 355 E N -0.935 119.263 120.200 -0.004 0.000 2.474 355 E HA -0.025 4.325 4.350 0.000 0.000 0.194 355 E C 1.536 178.134 176.600 -0.004 0.000 1.041 355 E CA -0.146 56.252 56.400 -0.004 0.000 0.874 355 E CB 0.184 29.882 29.700 -0.003 0.000 0.914 355 E HN 0.315 nan 8.360 nan 0.000 0.498 356 K N 0.874 121.272 120.400 -0.005 0.000 2.591 356 K HA 0.048 4.368 4.320 0.000 0.000 0.197 356 K C 1.085 177.682 176.600 -0.006 0.000 1.026 356 K CA 0.152 56.436 56.287 -0.006 0.000 1.127 356 K CB 0.156 32.652 32.500 -0.006 0.000 0.871 356 K HN 0.222 nan 8.250 nan 0.000 0.507 357 L N -2.691 118.528 121.223 -0.006 0.000 2.865 357 L HA 0.285 4.625 4.340 0.000 0.000 0.167 357 L C 0.816 177.683 176.870 -0.005 0.000 1.135 357 L CA 0.121 54.958 54.840 -0.006 0.000 0.895 357 L CB 0.239 42.295 42.059 -0.006 0.000 1.643 357 L HN 0.186 nan 8.230 nan 0.000 0.518 358 G N 0.000 108.797 108.800 -0.005 0.000 5.446 358 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 358 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 358 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 358 G HN 0.000 nan 8.290 nan 0.000 0.925