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 3oks_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMVSHPEQSR HLATAIPGPR SQALIDRKGT AVARGVGTTM PVYAVRAGGG DATA SEQUENCE IVEDVDGNRL IDLGSGIAVT TVGNSAPKVV EAVRSQVGDF THTCFMVTPY DATA SEQUENCE EGYVAVCEQL NRLTPVRGDK RSALFNSGSE AVENAVKIAR SHTHKPAVVA DATA SEQUENCE FDHAYHGRTN LTMALTAKVM PYKDGFGPFA PEIYRAPLSY PFRDAEFGKE DATA SEQUENCE LATDGELAAK RAITVIDKQI GADNLAAVVI EPIQGEGGFI VPADGFLPTL DATA SEQUENCE LDWCRKNDVV FIADEVQTGF ARTGAMFACE HEGIDPDLIV TAXGIAGGLP DATA SEQUENCE LSAVTGRAEI MDSPHVSGLG GTYGGNPIAC AAALATIETI ESEGLVARAQ DATA SEQUENCE QIEKIMKDRL GRLQAEDDRI GDVRGRGAMI AMELVKAGTT EPDADLTKAL DATA SEQUENCE CAGAHAAGVI VLSCGTYGNV VRFLPPLSIG DDLLNEGLDV LEEVLRG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.588 174.600 -0.020 0.000 1.055 0 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 0 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 1 M N 4.577 124.163 119.600 -0.023 0.000 2.303 1 M HA 0.426 4.906 4.480 0.000 0.000 0.350 1 M C -0.836 175.438 176.300 -0.043 0.000 1.518 1 M CA 0.334 55.614 55.300 -0.034 0.000 1.070 1 M CB 0.646 33.227 32.600 -0.031 0.000 1.910 1 M HN 0.101 nan 8.290 nan 0.000 0.458 2 V N 5.425 125.299 119.914 -0.066 0.000 2.461 2 V HA 0.418 4.538 4.120 0.000 0.000 0.275 2 V C 0.179 176.183 176.094 -0.150 0.000 1.047 2 V CA -0.298 61.946 62.300 -0.094 0.000 0.955 2 V CB 0.889 32.639 31.823 -0.121 0.000 0.988 2 V HN 0.900 nan 8.190 nan 0.000 0.471 3 S N 3.792 119.428 115.700 -0.105 0.000 2.707 3 S HA 0.515 4.985 4.470 0.000 0.000 0.303 3 S C -0.575 174.026 174.600 0.002 0.000 1.132 3 S CA -0.615 57.532 58.200 -0.088 0.000 1.046 3 S CB 0.345 63.528 63.200 -0.028 0.000 1.004 3 S HN 0.859 nan 8.310 nan 0.000 0.483 4 H N 2.925 121.992 119.070 -0.006 0.000 2.508 4 H HA 0.409 4.965 4.556 0.000 0.000 0.358 4 H C -1.952 173.373 175.328 -0.004 0.000 1.212 4 H CA -2.066 53.979 56.048 -0.005 0.000 1.356 4 H CB 0.573 30.333 29.762 -0.004 0.000 1.525 4 H HN 0.426 nan 8.280 nan 0.000 0.578 5 P HA 0.005 nan 4.420 nan 0.000 0.272 5 P C -0.742 176.592 177.300 0.057 0.000 1.240 5 P CA -0.296 62.843 63.100 0.065 0.000 0.791 5 P CB 0.558 32.280 31.700 0.036 0.000 0.978 6 E N 0.436 120.651 120.200 0.026 0.000 2.442 6 E HA -0.032 4.318 4.350 0.000 0.000 0.262 6 E C 0.499 177.112 176.600 0.021 0.000 1.004 6 E CA 0.404 56.813 56.400 0.014 0.000 0.928 6 E CB -0.200 29.489 29.700 -0.018 0.000 0.937 6 E HN 0.215 nan 8.360 nan 0.000 0.446 7 Q N 1.626 121.440 119.800 0.024 0.000 2.620 7 Q HA 0.124 4.464 4.340 0.000 0.000 0.333 7 Q C -0.701 175.312 176.000 0.022 0.000 1.017 7 Q CA -0.077 55.741 55.803 0.025 0.000 0.962 7 Q CB -0.325 28.430 28.738 0.029 0.000 1.297 7 Q HN 0.504 nan 8.270 nan 0.000 0.419 8 S N -1.125 114.590 115.700 0.025 0.000 2.549 8 S HA 0.578 5.048 4.470 0.000 0.000 0.280 8 S C -0.411 174.224 174.600 0.059 0.000 1.109 8 S CA -1.073 57.148 58.200 0.035 0.000 0.905 8 S CB 2.618 65.835 63.200 0.028 0.000 1.081 8 S HN 0.348 nan 8.310 nan 0.000 0.477 9 R N 0.872 121.411 120.500 0.065 0.000 2.590 9 R HA 0.341 4.681 4.340 0.000 0.000 0.274 9 R C -1.102 175.285 176.300 0.144 0.000 1.061 9 R CA 0.138 56.287 56.100 0.082 0.000 1.081 9 R CB 0.182 30.515 30.300 0.056 0.000 0.984 9 R HN 0.892 nan 8.270 nan 0.000 0.448 10 H N 3.758 122.836 119.070 0.013 0.000 3.083 10 H HA 0.257 4.814 4.556 0.000 0.000 0.339 10 H C -1.535 173.801 175.328 0.014 0.000 1.020 10 H CA -0.506 55.550 56.048 0.013 0.000 1.360 10 H CB 0.889 30.659 29.762 0.012 0.000 1.811 10 H HN 0.501 nan 8.280 nan 0.000 0.493 11 L N 5.391 126.357 121.223 -0.428 0.000 2.353 11 L HA 0.430 4.770 4.340 0.000 0.000 0.269 11 L C 1.215 177.781 176.870 -0.506 0.000 1.085 11 L CA -0.159 54.480 54.840 -0.335 0.000 0.938 11 L CB 1.016 42.980 42.059 -0.160 0.000 1.312 11 L HN 0.840 nan 8.230 nan 0.000 0.429 12 A N 1.909 124.435 122.820 -0.489 0.000 1.930 12 A HA -0.015 4.305 4.320 0.000 0.000 0.217 12 A C 1.186 178.711 177.584 -0.098 0.000 1.175 12 A CA 1.748 53.645 52.037 -0.232 0.000 0.627 12 A CB -0.165 18.839 19.000 0.007 0.000 0.815 12 A HN 0.624 nan 8.150 nan 0.000 0.443 13 T N -5.135 109.372 114.554 -0.079 0.000 2.804 13 T HA 0.690 5.040 4.350 0.000 0.000 0.290 13 T C -0.044 174.634 174.700 -0.037 0.000 1.099 13 T CA -0.297 61.781 62.100 -0.038 0.000 1.011 13 T CB 1.043 69.903 68.868 -0.012 0.000 1.291 13 T HN 0.963 nan 8.240 nan 0.000 0.523 14 A N 0.698 123.507 122.820 -0.019 0.000 2.448 14 A HA 0.569 4.889 4.320 0.000 0.000 0.239 14 A C 0.272 177.855 177.584 -0.002 0.000 1.080 14 A CA -0.549 51.481 52.037 -0.011 0.000 0.779 14 A CB -0.411 18.586 19.000 -0.004 0.000 1.026 14 A HN 0.764 nan 8.150 nan 0.000 0.499 15 I N 2.976 123.549 120.570 0.005 0.000 2.354 15 I HA 0.265 4.435 4.170 0.000 0.000 0.286 15 I C -1.974 174.159 176.117 0.025 0.000 1.007 15 I CA -1.534 59.776 61.300 0.017 0.000 1.167 15 I CB 1.015 39.028 38.000 0.021 0.000 1.320 15 I HN 0.530 nan 8.210 nan 0.000 0.458 16 P HA 0.256 nan 4.420 nan 0.000 0.274 16 P C 0.120 177.435 177.300 0.024 0.000 1.231 16 P CA -0.084 63.036 63.100 0.034 0.000 0.790 16 P CB 1.316 33.044 31.700 0.046 0.000 0.951 17 G N 1.631 110.446 108.800 0.025 0.000 2.547 17 G HA2 0.358 4.318 3.960 0.000 0.000 0.291 17 G HA3 0.358 4.318 3.960 0.000 0.000 0.291 17 G C -1.791 173.116 174.900 0.013 0.000 1.211 17 G CA -1.164 43.946 45.100 0.016 0.000 0.950 17 G HN 0.255 nan 8.290 nan 0.000 0.504 18 P HA -0.022 nan 4.420 nan 0.000 0.217 18 P C 1.778 179.070 177.300 -0.013 0.000 1.151 18 P CA 0.851 63.949 63.100 -0.003 0.000 0.828 18 P CB 0.223 31.921 31.700 -0.004 0.000 0.788 19 R N -0.465 120.030 120.500 -0.009 0.000 2.092 19 R HA 0.002 4.342 4.340 0.000 0.000 0.231 19 R C 2.440 178.713 176.300 -0.046 0.000 1.119 19 R CA 1.397 57.482 56.100 -0.025 0.000 0.970 19 R CB -0.923 29.371 30.300 -0.009 0.000 0.864 19 R HN 0.158 nan 8.270 nan 0.000 0.440 20 S N 0.968 116.670 115.700 0.003 0.000 2.368 20 S HA -0.193 4.277 4.470 0.000 0.000 0.225 20 S C 1.868 176.454 174.600 -0.024 0.000 1.030 20 S CA 1.323 59.547 58.200 0.041 0.000 0.999 20 S CB -0.136 63.148 63.200 0.140 0.000 0.844 20 S HN 0.229 nan 8.310 nan 0.000 0.459 21 Q N 1.665 121.458 119.800 -0.012 0.000 2.119 21 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 21 Q C 2.027 177.988 176.000 -0.064 0.000 0.972 21 Q CA 1.649 57.442 55.803 -0.017 0.000 0.847 21 Q CB -0.676 28.058 28.738 -0.005 0.000 0.903 21 Q HN 0.462 nan 8.270 nan 0.000 0.433 22 A N 0.017 122.787 122.820 -0.083 0.000 1.940 22 A HA -0.164 4.157 4.320 0.000 0.000 0.219 22 A C 2.071 179.548 177.584 -0.179 0.000 1.176 22 A CA 1.568 53.543 52.037 -0.103 0.000 0.631 22 A CB -0.736 18.212 19.000 -0.088 0.000 0.814 22 A HN 0.455 nan 8.150 nan 0.000 0.446 23 L N -0.798 120.232 121.223 -0.323 0.000 2.109 23 L HA -0.071 4.269 4.340 0.000 0.000 0.207 23 L C 2.382 178.961 176.870 -0.486 0.000 1.086 23 L CA 0.761 55.240 54.840 -0.601 0.000 0.760 23 L CB -0.358 40.921 42.059 -1.301 0.000 0.910 23 L HN 0.360 nan 8.230 nan 0.000 0.437 24 I N -0.044 120.376 120.570 -0.250 0.000 2.208 24 I HA -0.329 3.841 4.170 0.000 0.000 0.245 24 I C 2.037 178.146 176.117 -0.013 0.000 1.097 24 I CA 1.277 62.586 61.300 0.016 0.000 1.363 24 I CB -0.380 37.668 38.000 0.080 0.000 1.051 24 I HN 0.298 nan 8.210 nan 0.000 0.413 25 D N 0.629 121.000 120.400 -0.048 0.000 2.117 25 D HA -0.146 4.494 4.640 0.000 0.000 0.197 25 D C 2.341 178.621 176.300 -0.035 0.000 0.987 25 D CA 1.192 55.173 54.000 -0.032 0.000 0.829 25 D CB -0.256 40.522 40.800 -0.037 0.000 0.961 25 D HN 0.290 nan 8.370 nan 0.000 0.460 26 R N 0.541 121.000 120.500 -0.067 0.000 2.081 26 R HA -0.067 4.273 4.340 0.000 0.000 0.235 26 R C 2.232 178.520 176.300 -0.019 0.000 1.131 26 R CA 0.833 56.901 56.100 -0.053 0.000 0.960 26 R CB -0.062 30.187 30.300 -0.085 0.000 0.856 26 R HN 0.024 nan 8.270 nan 0.000 0.436 27 K N 0.587 120.983 120.400 -0.006 0.000 2.063 27 K HA -0.118 4.202 4.320 0.000 0.000 0.208 27 K C 1.990 178.616 176.600 0.044 0.000 1.048 27 K CA 1.825 58.146 56.287 0.057 0.000 0.928 27 K CB -0.474 32.117 32.500 0.150 0.000 0.713 27 K HN 0.293 nan 8.250 nan 0.000 0.442 28 G N 0.172 108.991 108.800 0.033 0.000 2.462 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 28 G C 1.398 176.310 174.900 0.020 0.000 1.121 28 G CA 1.611 46.727 45.100 0.027 0.000 0.758 28 G HN 0.558 nan 8.290 nan 0.000 0.559 29 T N -3.514 111.048 114.554 0.013 0.000 3.040 29 T HA 0.609 4.959 4.350 0.000 0.000 0.250 29 T C 1.836 176.544 174.700 0.013 0.000 1.058 29 T CA 0.999 63.105 62.100 0.010 0.000 0.988 29 T CB 0.739 69.609 68.868 0.003 0.000 0.993 29 T HN 0.283 nan 8.240 nan 0.000 0.519 30 A N 0.667 123.497 122.820 0.017 0.000 2.138 30 A HA 0.673 4.993 4.320 0.000 0.000 0.203 30 A C 0.554 178.154 177.584 0.026 0.000 1.286 30 A CA -0.027 52.022 52.037 0.019 0.000 0.929 30 A CB 0.641 19.651 19.000 0.017 0.000 0.975 30 A HN 0.346 nan 8.150 nan 0.000 0.480 31 V N 1.006 120.940 119.914 0.033 0.000 2.513 31 V HA 0.650 4.770 4.120 0.000 0.000 0.299 31 V C 0.649 176.764 176.094 0.036 0.000 1.035 31 V CA -0.896 61.427 62.300 0.037 0.000 0.889 31 V CB 1.114 32.967 31.823 0.049 0.000 0.988 31 V HN 0.489 nan 8.190 nan 0.000 0.440 32 A N 4.193 127.034 122.820 0.034 0.000 2.540 32 A HA 0.165 4.486 4.320 0.000 0.000 0.239 32 A C 1.444 179.052 177.584 0.040 0.000 1.061 32 A CA 0.447 52.506 52.037 0.036 0.000 0.758 32 A CB -0.087 18.935 19.000 0.037 0.000 0.991 32 A HN 1.094 nan 8.150 nan 0.000 0.502 33 R N 2.381 122.905 120.500 0.041 0.000 2.193 33 R HA -0.053 4.287 4.340 0.000 0.000 0.229 33 R C 1.619 177.947 176.300 0.047 0.000 1.110 33 R CA 1.694 57.818 56.100 0.041 0.000 0.988 33 R CB -0.701 29.620 30.300 0.036 0.000 0.871 33 R HN 0.680 nan 8.270 nan 0.000 0.458 34 G N 1.214 110.050 108.800 0.059 0.000 2.485 34 G HA2 -0.148 3.812 3.960 0.000 0.000 0.221 34 G HA3 -0.148 3.812 3.960 0.000 0.000 0.221 34 G C 0.456 175.392 174.900 0.061 0.000 1.115 34 G CA 0.659 45.804 45.100 0.076 0.000 0.751 34 G HN 0.193 nan 8.290 nan 0.000 0.567 35 V N 1.941 121.883 119.914 0.046 0.000 2.352 35 V HA 0.478 4.598 4.120 0.000 0.000 0.253 35 V C 1.139 177.250 176.094 0.029 0.000 1.083 35 V CA -0.417 61.905 62.300 0.036 0.000 0.993 35 V CB 0.173 32.014 31.823 0.031 0.000 1.111 35 V HN 0.247 nan 8.190 nan 0.000 0.490 36 G N 3.716 112.531 108.800 0.025 0.000 2.476 36 G HA2 0.573 4.533 3.960 0.000 0.000 0.269 36 G HA3 0.573 4.533 3.960 0.000 0.000 0.269 36 G C 0.044 174.941 174.900 -0.006 0.000 1.195 36 G CA -0.127 44.981 45.100 0.013 0.000 0.843 36 G HN 0.701 nan 8.290 nan 0.000 0.545 37 T N -1.643 112.901 114.554 -0.017 0.000 2.848 37 T HA 0.491 4.841 4.350 0.000 0.000 0.285 37 T C 0.873 175.539 174.700 -0.057 0.000 0.995 37 T CA -0.542 61.527 62.100 -0.052 0.000 0.970 37 T CB 1.898 70.724 68.868 -0.071 0.000 0.976 37 T HN 0.231 nan 8.240 nan 0.000 0.441 38 T N 2.310 116.811 114.554 -0.088 0.000 2.809 38 T HA 0.140 4.490 4.350 0.000 0.000 0.260 38 T C 0.924 175.520 174.700 -0.173 0.000 1.039 38 T CA 0.619 62.662 62.100 -0.096 0.000 1.141 38 T CB -0.113 68.685 68.868 -0.115 0.000 0.869 38 T HN 0.484 nan 8.240 nan 0.000 0.437 39 M N 2.321 121.777 119.600 -0.240 0.000 2.233 39 M HA 0.277 4.757 4.480 0.000 0.000 0.355 39 M C -2.108 174.106 176.300 -0.143 0.000 1.191 39 M CA -3.007 52.129 55.300 -0.274 0.000 1.101 39 M CB 0.507 32.936 32.600 -0.285 0.000 1.592 39 M HN -0.068 nan 8.290 nan 0.000 0.461 40 P HA 0.189 nan 4.420 nan 0.000 0.236 40 P C -0.682 176.643 177.300 0.042 0.000 1.709 40 P CA -0.002 63.102 63.100 0.008 0.000 0.942 40 P CB -0.380 31.339 31.700 0.032 0.000 1.615 41 V N -3.128 116.780 119.914 -0.010 0.000 3.040 41 V HA 0.599 4.719 4.120 0.000 0.000 0.312 41 V C -1.440 174.645 176.094 -0.016 0.000 1.115 41 V CA -1.355 60.978 62.300 0.055 0.000 0.998 41 V CB 2.143 33.975 31.823 0.015 0.000 1.042 41 V HN -0.144 nan 8.190 nan 0.000 0.433 42 Y N 1.795 122.083 120.300 -0.020 0.000 2.331 42 Y HA 0.793 5.343 4.550 0.000 0.000 0.338 42 Y C 0.759 176.651 175.900 -0.014 0.000 0.992 42 Y CA 0.068 58.158 58.100 -0.017 0.000 1.121 42 Y CB 1.772 40.226 38.460 -0.011 0.000 1.184 42 Y HN 1.107 nan 8.280 nan 0.000 0.469 43 A N 2.592 125.416 122.820 0.008 0.000 2.388 43 A HA 0.470 4.790 4.320 0.000 0.000 0.257 43 A C 0.823 178.433 177.584 0.043 0.000 1.095 43 A CA 0.110 52.151 52.037 0.006 0.000 0.791 43 A CB 0.262 19.237 19.000 -0.041 0.000 1.029 43 A HN 0.919 nan 8.150 nan 0.000 0.489 44 V N -0.309 119.627 119.914 0.035 0.000 3.359 44 V HA 0.469 4.590 4.120 0.000 0.000 0.245 44 V C 0.554 176.662 176.094 0.023 0.000 1.247 44 V CA 0.219 62.540 62.300 0.036 0.000 1.145 44 V CB -0.511 31.336 31.823 0.040 0.000 0.906 44 V HN 0.779 nan 8.190 nan 0.000 0.464 45 R N -0.106 120.404 120.500 0.016 0.000 2.680 45 R HA 0.855 5.195 4.340 0.000 0.000 0.269 45 R C -1.396 174.901 176.300 -0.005 0.000 1.026 45 R CA 0.226 56.335 56.100 0.015 0.000 0.889 45 R CB 2.314 32.632 30.300 0.030 0.000 1.241 45 R HN 0.530 nan 8.270 nan 0.000 0.463 46 A N 0.526 123.331 122.820 -0.025 0.000 2.604 46 A HA 0.920 5.240 4.320 0.000 0.000 0.295 46 A C -1.186 176.280 177.584 -0.196 0.000 1.067 46 A CA -0.255 51.735 52.037 -0.079 0.000 0.683 46 A CB 2.298 21.254 19.000 -0.074 0.000 1.281 46 A HN 0.909 nan 8.150 nan 0.000 0.407 47 G N -1.003 107.615 108.800 -0.304 0.000 2.358 47 G HA2 0.693 4.653 3.960 0.000 0.000 0.301 47 G HA3 0.693 4.653 3.960 0.000 0.000 0.301 47 G C 0.549 175.188 174.900 -0.436 0.000 1.539 47 G CA 1.087 45.754 45.100 -0.720 0.000 0.893 47 G HN 2.681 nan 8.290 nan 0.000 0.636 48 G N 0.097 108.682 108.800 -0.358 0.000 2.574 48 G HA2 0.199 4.159 3.960 0.000 0.000 0.301 48 G HA3 0.199 4.159 3.960 0.000 0.000 0.301 48 G C 1.300 176.158 174.900 -0.070 0.000 1.166 48 G CA 1.545 46.587 45.100 -0.096 0.000 0.971 48 G HN 2.328 nan 8.290 nan 0.000 0.542 49 G N -0.533 108.245 108.800 -0.036 0.000 3.575 49 G HA2 0.530 4.490 3.960 0.000 0.000 0.273 49 G HA3 0.530 4.490 3.960 0.000 0.000 0.273 49 G C 0.137 175.026 174.900 -0.017 0.000 1.053 49 G CA 0.367 45.456 45.100 -0.018 0.000 0.803 49 G HN 0.584 nan 8.290 nan 0.000 0.528 50 I N 1.094 121.642 120.570 -0.037 0.000 2.608 50 I HA 0.421 4.592 4.170 0.000 0.000 0.295 50 I C -0.780 175.315 176.117 -0.038 0.000 1.049 50 I CA -1.026 60.261 61.300 -0.022 0.000 1.063 50 I CB 2.144 40.142 38.000 -0.005 0.000 1.248 50 I HN -0.306 nan 8.210 nan 0.000 0.424 51 V N 4.667 124.568 119.914 -0.022 0.000 2.448 51 V HA 0.354 4.474 4.120 0.000 0.000 0.295 51 V C 0.014 176.106 176.094 -0.003 0.000 1.025 51 V CA -0.729 61.556 62.300 -0.025 0.000 0.859 51 V CB 1.924 33.724 31.823 -0.037 0.000 0.988 51 V HN 0.744 nan 8.190 nan 0.000 0.431 52 E N 3.520 123.723 120.200 0.005 0.000 2.175 52 E HA 0.430 4.780 4.350 0.000 0.000 0.278 52 E C -0.915 175.701 176.600 0.027 0.000 0.969 52 E CA -0.667 55.748 56.400 0.025 0.000 0.796 52 E CB 1.297 31.016 29.700 0.031 0.000 1.104 52 E HN 0.883 nan 8.360 nan 0.000 0.395 53 D N 2.161 122.584 120.400 0.038 0.000 2.487 53 D HA 0.017 4.657 4.640 0.000 0.000 0.262 53 D C 1.186 177.521 176.300 0.058 0.000 1.130 53 D CA -0.371 53.658 54.000 0.048 0.000 1.038 53 D CB 0.846 41.674 40.800 0.047 0.000 1.142 53 D HN 0.232 nan 8.370 nan 0.000 0.575 54 V N -2.597 117.361 119.914 0.072 0.000 2.913 54 V HA -0.052 4.068 4.120 0.000 0.000 0.260 54 V C 0.840 176.960 176.094 0.044 0.000 1.098 54 V CA 1.461 63.796 62.300 0.058 0.000 1.121 54 V CB -0.644 31.215 31.823 0.061 0.000 0.714 54 V HN 0.462 nan 8.190 nan 0.000 0.487 55 D N 0.765 121.193 120.400 0.047 0.000 2.339 55 D HA 0.246 4.886 4.640 0.000 0.000 0.217 55 D C 1.798 178.130 176.300 0.053 0.000 1.050 55 D CA 1.016 55.039 54.000 0.040 0.000 0.856 55 D CB 0.811 41.630 40.800 0.031 0.000 0.922 55 D HN 0.723 nan 8.370 nan 0.000 0.518 56 G N 1.437 110.276 108.800 0.065 0.000 2.157 56 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 56 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 56 G C 0.301 175.291 174.900 0.150 0.000 0.979 56 G CA -0.415 44.743 45.100 0.097 0.000 0.650 56 G HN 0.190 nan 8.290 nan 0.000 0.529 57 N N 0.515 119.272 118.700 0.095 0.000 2.508 57 N HA 0.402 5.142 4.740 0.000 0.000 0.264 57 N C 0.370 175.936 175.510 0.094 0.000 1.216 57 N CA 0.295 53.393 53.050 0.081 0.000 0.943 57 N CB 0.438 38.938 38.487 0.022 0.000 1.113 57 N HN 0.413 nan 8.380 nan 0.000 0.447 58 R N 1.545 122.111 120.500 0.111 0.000 2.409 58 R HA 0.430 4.770 4.340 0.000 0.000 0.313 58 R C -0.870 175.465 176.300 0.059 0.000 0.953 58 R CA -0.744 55.406 56.100 0.084 0.000 0.849 58 R CB 0.990 31.351 30.300 0.102 0.000 1.171 58 R HN 0.297 nan 8.270 nan 0.000 0.458 59 L N 3.897 125.139 121.223 0.033 0.000 2.325 59 L HA 0.490 4.830 4.340 0.000 0.000 0.278 59 L C 0.197 177.080 176.870 0.021 0.000 1.023 59 L CA -0.494 54.360 54.840 0.023 0.000 0.811 59 L CB 1.478 43.541 42.059 0.006 0.000 1.249 59 L HN 0.458 nan 8.230 nan 0.000 0.431 60 I N 2.107 122.695 120.570 0.030 0.000 2.533 60 I HA 0.029 4.199 4.170 0.000 0.000 0.284 60 I C 0.040 176.174 176.117 0.029 0.000 1.109 60 I CA 0.079 61.398 61.300 0.031 0.000 1.412 60 I CB 0.518 38.544 38.000 0.043 0.000 1.396 60 I HN 0.561 nan 8.210 nan 0.000 0.543 61 D N 7.854 128.265 120.400 0.018 0.000 2.441 61 D HA 0.229 4.869 4.640 0.000 0.000 0.221 61 D C 0.311 176.632 176.300 0.036 0.000 1.156 61 D CA -0.085 53.922 54.000 0.011 0.000 0.896 61 D CB 0.736 41.529 40.800 -0.011 0.000 1.028 61 D HN 0.413 nan 8.370 nan 0.000 0.509 62 L N 2.447 123.703 121.223 0.055 0.000 2.818 62 L HA 0.356 4.696 4.340 0.000 0.000 0.243 62 L C 1.762 178.671 176.870 0.064 0.000 1.185 62 L CA -0.173 54.726 54.840 0.099 0.000 0.988 62 L CB 0.831 42.996 42.059 0.178 0.000 1.292 62 L HN 0.408 nan 8.230 nan 0.000 0.519 63 G N -0.857 107.958 108.800 0.026 0.000 2.781 63 G HA2 -0.063 3.897 3.960 0.000 0.000 0.208 63 G HA3 -0.063 3.897 3.960 0.000 0.000 0.208 63 G C 1.018 175.928 174.900 0.016 0.000 1.099 63 G CA 0.717 45.822 45.100 0.008 0.000 0.776 63 G HN 0.355 nan 8.290 nan 0.000 0.532 64 S N -0.675 115.030 115.700 0.009 0.000 3.462 64 S HA -0.035 4.435 4.470 0.000 0.000 0.370 64 S C 1.552 176.146 174.600 -0.010 0.000 1.028 64 S CA 1.100 59.300 58.200 -0.000 0.000 1.119 64 S CB -2.164 61.043 63.200 0.012 0.000 0.906 64 S HN 2.273 nan 8.310 nan 0.000 0.471 65 G N 0.951 109.738 108.800 -0.022 0.000 2.273 65 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 65 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 65 G C 0.393 175.284 174.900 -0.016 0.000 1.047 65 G CA -0.042 45.041 45.100 -0.028 0.000 0.869 65 G HN 2.060 nan 8.290 nan 0.000 0.502 66 I N -3.708 116.859 120.570 -0.006 0.000 6.631 66 I HA -0.179 3.991 4.170 0.000 0.000 0.126 66 I C 1.388 177.522 176.117 0.030 0.000 1.826 66 I CA 0.564 61.871 61.300 0.012 0.000 2.046 66 I CB -1.997 36.000 38.000 -0.004 0.000 3.516 66 I HN 2.251 nan 8.210 nan 0.000 0.172 67 A N 0.547 123.390 122.820 0.039 0.000 2.969 67 A HA -0.165 4.155 4.320 0.000 0.000 0.252 67 A C 0.954 178.551 177.584 0.022 0.000 1.377 67 A CA 1.162 53.224 52.037 0.040 0.000 0.859 67 A CB -1.815 17.215 19.000 0.050 0.000 1.077 67 A HN 0.761 nan 8.150 nan 0.000 0.671 68 V N -0.334 119.584 119.914 0.006 0.000 2.627 68 V HA 0.005 4.126 4.120 0.000 0.000 0.239 68 V C 1.980 178.060 176.094 -0.024 0.000 1.077 68 V CA 2.026 64.318 62.300 -0.012 0.000 1.103 68 V CB -0.057 31.754 31.823 -0.019 0.000 0.802 68 V HN 1.164 nan 8.190 nan 0.000 0.482 69 T N -1.646 112.895 114.554 -0.023 0.000 3.820 69 T HA 0.037 4.387 4.350 0.000 0.000 0.224 69 T C 1.170 175.858 174.700 -0.019 0.000 0.869 69 T CA 0.450 62.533 62.100 -0.029 0.000 0.932 69 T CB -0.211 68.634 68.868 -0.038 0.000 1.259 69 T HN 0.332 nan 8.240 nan 0.000 0.676 70 T N 1.729 116.277 114.554 -0.011 0.000 2.759 70 T HA -0.129 4.222 4.350 0.000 0.000 0.269 70 T C 2.072 176.772 174.700 -0.001 0.000 1.042 70 T CA 1.756 63.857 62.100 0.002 0.000 1.140 70 T CB -0.368 68.509 68.868 0.014 0.000 0.864 70 T HN 0.689 nan 8.240 nan 0.000 0.455 71 V N -1.123 118.786 119.914 -0.007 0.000 3.573 71 V HA 0.559 4.679 4.120 0.000 0.000 0.270 71 V C 0.897 176.988 176.094 -0.004 0.000 1.221 71 V CA 0.043 62.342 62.300 -0.002 0.000 1.163 71 V CB -1.442 30.379 31.823 -0.003 0.000 0.847 71 V HN 0.630 nan 8.190 nan 0.000 0.468 72 G N 0.333 109.122 108.800 -0.020 0.000 2.697 72 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 72 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 72 G C -0.684 174.180 174.900 -0.061 0.000 1.179 72 G CA -0.348 44.725 45.100 -0.045 0.000 0.765 72 G HN 0.457 nan 8.290 nan 0.000 0.649 73 N N 0.260 118.894 118.700 -0.109 0.000 2.492 73 N HA 0.354 5.094 4.740 0.000 0.000 0.260 73 N C 1.130 176.585 175.510 -0.093 0.000 1.215 73 N CA 1.038 54.027 53.050 -0.102 0.000 0.923 73 N CB 0.630 39.044 38.487 -0.122 0.000 1.092 73 N HN 1.228 nan 8.380 nan 0.000 0.448 74 S N -0.259 115.435 115.700 -0.011 0.000 3.550 74 S HA -0.205 4.265 4.470 0.000 0.000 0.372 74 S C -0.040 174.667 174.600 0.178 0.000 0.966 74 S CA 0.521 58.769 58.200 0.080 0.000 1.229 74 S CB -1.313 61.963 63.200 0.126 0.000 0.917 74 S HN 0.778 nan 8.310 nan 0.000 0.496 75 A N 1.154 124.027 122.820 0.089 0.000 2.488 75 A HA 0.478 4.798 4.320 0.000 0.000 0.249 75 A C -0.522 177.102 177.584 0.066 0.000 1.083 75 A CA -1.205 50.889 52.037 0.094 0.000 0.768 75 A CB 0.175 19.199 19.000 0.040 0.000 1.017 75 A HN 0.286 nan 8.150 nan 0.000 0.496 76 P HA -0.161 nan 4.420 nan 0.000 0.216 76 P C 1.171 178.473 177.300 0.003 0.000 1.150 76 P CA 1.455 64.562 63.100 0.011 0.000 0.837 76 P CB 0.161 31.851 31.700 -0.018 0.000 0.786 77 K N -0.761 119.642 120.400 0.005 0.000 2.097 77 K HA -0.063 4.257 4.320 0.000 0.000 0.205 77 K C 1.916 178.512 176.600 -0.007 0.000 1.050 77 K CA 1.102 57.388 56.287 -0.002 0.000 0.938 77 K CB -0.728 31.773 32.500 0.001 0.000 0.718 77 K HN 0.032 nan 8.250 nan 0.000 0.442 78 V N 1.029 120.939 119.914 -0.006 0.000 2.307 78 V HA -0.216 3.904 4.120 0.000 0.000 0.245 78 V C 2.289 178.373 176.094 -0.017 0.000 1.045 78 V CA 1.432 63.723 62.300 -0.016 0.000 1.024 78 V CB -0.297 31.515 31.823 -0.018 0.000 0.651 78 V HN 0.063 nan 8.190 nan 0.000 0.449 79 V N 0.036 119.947 119.914 -0.005 0.000 2.287 79 V HA -0.293 3.827 4.120 0.000 0.000 0.248 79 V C 2.421 178.506 176.094 -0.016 0.000 1.053 79 V CA 2.250 64.546 62.300 -0.006 0.000 1.027 79 V CB -0.715 31.112 31.823 0.007 0.000 0.646 79 V HN 0.623 nan 8.190 nan 0.000 0.447 80 E N 0.256 120.447 120.200 -0.015 0.000 2.077 80 E HA -0.183 4.167 4.350 0.000 0.000 0.193 80 E C 2.340 178.926 176.600 -0.024 0.000 0.989 80 E CA 1.269 57.658 56.400 -0.018 0.000 0.800 80 E CB -0.356 29.335 29.700 -0.015 0.000 0.746 80 E HN 0.602 nan 8.360 nan 0.000 0.452 81 A N 1.041 123.845 122.820 -0.026 0.000 1.877 81 A HA -0.153 4.167 4.320 0.000 0.000 0.216 81 A C 2.522 180.075 177.584 -0.052 0.000 1.186 81 A CA 1.257 53.273 52.037 -0.036 0.000 0.620 81 A CB -0.703 18.277 19.000 -0.034 0.000 0.822 81 A HN 0.116 nan 8.150 nan 0.000 0.443 82 V N -0.043 119.841 119.914 -0.050 0.000 2.295 82 V HA -0.260 3.860 4.120 0.000 0.000 0.246 82 V C 2.647 178.706 176.094 -0.059 0.000 1.049 82 V CA 2.244 64.508 62.300 -0.061 0.000 1.024 82 V CB -0.809 30.985 31.823 -0.050 0.000 0.648 82 V HN 0.525 nan 8.190 nan 0.000 0.447 83 R N -0.253 120.221 120.500 -0.042 0.000 2.096 83 R HA -0.146 4.194 4.340 0.000 0.000 0.235 83 R C 2.670 178.946 176.300 -0.040 0.000 1.127 83 R CA 1.614 57.693 56.100 -0.036 0.000 0.968 83 R CB -0.536 29.750 30.300 -0.025 0.000 0.861 83 R HN 0.490 nan 8.270 nan 0.000 0.440 84 S N 0.601 116.275 115.700 -0.043 0.000 2.345 84 S HA -0.213 4.257 4.470 0.000 0.000 0.220 84 S C 2.002 176.560 174.600 -0.070 0.000 1.031 84 S CA 1.528 59.702 58.200 -0.043 0.000 0.996 84 S CB -0.036 63.144 63.200 -0.035 0.000 0.882 84 S HN 0.224 nan 8.310 nan 0.000 0.445 85 Q N 0.857 120.594 119.800 -0.105 0.000 2.119 85 Q HA 0.010 4.350 4.340 0.000 0.000 0.201 85 Q C 1.980 177.861 176.000 -0.199 0.000 0.972 85 Q CA 1.828 57.518 55.803 -0.188 0.000 0.847 85 Q CB -0.981 27.618 28.738 -0.232 0.000 0.903 85 Q HN 0.383 nan 8.270 nan 0.000 0.433 86 V N -0.000 119.835 119.914 -0.131 0.000 2.594 86 V HA -0.125 3.995 4.120 0.000 0.000 0.253 86 V C 1.799 177.858 176.094 -0.058 0.000 1.069 86 V CA 2.111 64.353 62.300 -0.098 0.000 1.082 86 V CB -0.722 31.062 31.823 -0.064 0.000 0.680 86 V HN 0.578 nan 8.190 nan 0.000 0.469 87 G N -1.385 107.387 108.800 -0.046 0.000 2.572 87 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 87 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 87 G C 1.134 176.041 174.900 0.011 0.000 1.133 87 G CA 0.738 45.831 45.100 -0.012 0.000 0.791 87 G HN 0.556 nan 8.290 nan 0.000 0.538 88 D N -0.214 120.180 120.400 -0.010 0.000 2.320 88 D HA 0.176 4.816 4.640 0.000 0.000 0.228 88 D C 0.360 176.798 176.300 0.230 0.000 0.978 88 D CA 0.640 54.689 54.000 0.081 0.000 0.905 88 D CB 0.218 41.050 40.800 0.055 0.000 1.051 88 D HN 0.386 nan 8.370 nan 0.000 0.471 89 F N -2.038 117.891 119.950 -0.035 0.000 2.672 89 F HA 0.336 4.864 4.527 0.000 0.000 0.311 89 F C 0.828 176.601 175.800 -0.044 0.000 1.113 89 F CA -0.895 57.082 58.000 -0.039 0.000 0.996 89 F CB 0.560 39.524 39.000 -0.060 0.000 1.286 89 F HN -0.241 nan 8.300 nan 0.000 0.441 90 T N -2.112 112.507 114.554 0.109 0.000 2.978 90 T HA 0.191 4.541 4.350 0.000 0.000 0.262 90 T C 0.010 174.812 174.700 0.169 0.000 1.063 90 T CA 1.721 63.853 62.100 0.055 0.000 1.140 90 T CB -0.475 68.440 68.868 0.078 0.000 0.886 90 T HN 1.080 nan 8.240 nan 0.000 0.470 91 H N -0.493 118.691 119.070 0.191 0.000 3.153 91 H HA 0.380 4.936 4.556 -0.000 0.000 0.323 91 H C 0.096 175.554 175.328 0.216 0.000 1.096 91 H CA 0.087 56.257 56.048 0.204 0.000 1.385 91 H CB 1.052 30.930 29.762 0.193 0.000 2.027 91 H HN 0.028 nan 8.280 nan 0.000 0.499 92 T N 1.134 115.532 114.554 -0.260 0.000 3.004 92 T HA 0.154 4.504 4.350 0.000 0.000 0.266 92 T C 0.402 174.889 174.700 -0.355 0.000 0.986 92 T CA 0.336 62.287 62.100 -0.248 0.000 0.902 92 T CB -0.711 68.046 68.868 -0.187 0.000 1.118 92 T HN 1.040 nan 8.240 nan 0.000 0.522 93 C N 1.576 120.441 119.300 -0.725 0.000 1.470 93 C HA -0.211 4.249 4.460 0.000 0.000 0.220 93 C C 1.096 176.130 174.990 0.075 0.000 0.693 93 C CA -0.435 58.478 59.018 -0.175 0.000 3.299 93 C CB -2.550 25.191 27.740 0.002 0.000 1.904 93 C HN 0.706 nan 8.230 nan 0.000 0.274 94 F N 4.518 124.492 119.950 0.041 0.000 2.161 94 F HA -0.097 4.430 4.527 0.001 0.000 0.300 94 F C 2.008 177.653 175.800 -0.258 0.000 1.089 94 F CA 2.466 60.308 58.000 -0.263 0.000 1.282 94 F CB -0.106 38.499 39.000 -0.658 0.000 1.010 94 F HN 0.739 nan 8.300 nan 0.000 0.485 95 M N -0.994 118.568 119.600 -0.063 0.000 2.460 95 M HA -0.129 4.351 4.480 0.000 0.000 0.263 95 M C 1.526 177.739 176.300 -0.144 0.000 1.071 95 M CA 0.622 55.860 55.300 -0.103 0.000 1.096 95 M CB -0.282 32.328 32.600 0.017 0.000 1.408 95 M HN 0.079 nan 8.290 nan 0.000 0.463 96 V N -1.201 118.630 119.914 -0.138 0.000 2.607 96 V HA 0.028 4.148 4.120 0.000 0.000 0.228 96 V C 0.738 176.718 176.094 -0.190 0.000 1.106 96 V CA 0.936 63.162 62.300 -0.123 0.000 1.141 96 V CB 0.140 31.923 31.823 -0.066 0.000 0.808 96 V HN 0.200 nan 8.190 nan 0.000 0.501 97 T N 3.434 117.875 114.554 -0.189 0.000 2.809 97 T HA 0.431 4.781 4.350 0.000 0.000 0.296 97 T C -2.613 171.925 174.700 -0.270 0.000 1.015 97 T CA -0.955 61.016 62.100 -0.215 0.000 0.954 97 T CB 1.772 70.543 68.868 -0.163 0.000 0.950 97 T HN 0.255 nan 8.240 nan 0.000 0.450 98 P HA 0.368 nan 4.420 nan 0.000 0.275 98 P C -1.365 175.803 177.300 -0.221 0.000 1.266 98 P CA -0.424 62.132 63.100 -0.907 0.000 0.793 98 P CB 0.541 31.474 31.700 -1.278 0.000 1.074 99 Y N -4.472 115.906 120.300 0.129 0.000 2.609 99 Y HA 0.404 4.954 4.550 -0.000 0.000 0.336 99 Y C 1.395 177.493 175.900 0.329 0.000 1.129 99 Y CA -1.114 57.129 58.100 0.239 0.000 1.040 99 Y CB 0.344 39.050 38.460 0.410 0.000 1.310 99 Y HN 0.402 nan 8.280 nan 0.000 0.460 100 E N 1.291 121.724 120.200 0.388 0.000 2.153 100 E HA -0.078 4.272 4.350 0.000 0.000 0.194 100 E C 1.944 178.710 176.600 0.277 0.000 0.988 100 E CA 1.690 58.249 56.400 0.265 0.000 0.811 100 E CB -0.378 29.441 29.700 0.198 0.000 0.746 100 E HN 1.058 nan 8.360 nan 0.000 0.466 101 G N -0.093 108.939 108.800 0.387 0.000 2.422 101 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 101 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 101 G C 1.315 176.352 174.900 0.228 0.000 1.146 101 G CA 0.903 46.174 45.100 0.285 0.000 0.769 101 G HN 0.361 nan 8.290 nan 0.000 0.547 102 Y N 1.291 121.653 120.300 0.103 0.000 2.114 102 Y HA -0.131 4.420 4.550 0.000 0.000 0.284 102 Y C 2.902 178.664 175.900 -0.229 0.000 1.143 102 Y CA 1.498 59.467 58.100 -0.218 0.000 1.135 102 Y CB -0.469 37.539 38.460 -0.753 0.000 0.980 102 Y HN 0.037 nan 8.280 nan 0.000 0.499 103 V N 0.429 120.452 119.914 0.183 0.000 2.332 103 V HA -0.364 3.756 4.120 0.000 0.000 0.248 103 V C 2.669 178.800 176.094 0.063 0.000 1.055 103 V CA 1.910 64.287 62.300 0.129 0.000 1.038 103 V CB -1.697 30.217 31.823 0.151 0.000 0.651 103 V HN 0.557 nan 8.190 nan 0.000 0.450 104 A N -0.285 122.579 122.820 0.073 0.000 1.877 104 A HA -0.168 4.152 4.320 0.000 0.000 0.216 104 A C 2.403 179.996 177.584 0.015 0.000 1.186 104 A CA 2.125 54.192 52.037 0.049 0.000 0.620 104 A CB -0.737 18.302 19.000 0.065 0.000 0.822 104 A HN 0.336 nan 8.150 nan 0.000 0.443 105 V N -0.806 119.095 119.914 -0.021 0.000 2.343 105 V HA -0.328 3.792 4.120 0.000 0.000 0.247 105 V C 2.661 178.714 176.094 -0.069 0.000 1.051 105 V CA 2.072 64.338 62.300 -0.057 0.000 1.036 105 V CB -1.050 30.696 31.823 -0.130 0.000 0.654 105 V HN 0.724 nan 8.190 nan 0.000 0.451 106 C N -0.272 118.960 119.300 -0.114 0.000 2.429 106 C HA -0.140 4.320 4.460 0.000 0.000 0.277 106 C C 2.662 177.636 174.990 -0.027 0.000 1.262 106 C CA 0.927 59.891 59.018 -0.091 0.000 1.733 106 C CB -0.973 26.715 27.740 -0.087 0.000 2.010 106 C HN 0.625 nan 8.230 nan 0.000 0.483 107 E N 0.104 120.302 120.200 -0.004 0.000 2.077 107 E HA -0.222 4.128 4.350 0.000 0.000 0.193 107 E C 2.406 179.017 176.600 0.018 0.000 0.989 107 E CA 1.033 57.440 56.400 0.011 0.000 0.800 107 E CB -0.139 29.574 29.700 0.023 0.000 0.746 107 E HN 0.606 nan 8.360 nan 0.000 0.452 108 Q N 0.287 120.104 119.800 0.029 0.000 2.079 108 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 108 Q C 2.422 178.462 176.000 0.067 0.000 0.974 108 Q CA 0.939 56.774 55.803 0.053 0.000 0.840 108 Q CB -0.224 28.559 28.738 0.075 0.000 0.898 108 Q HN 0.362 nan 8.270 nan 0.000 0.430 109 L N 1.123 122.384 121.223 0.063 0.000 2.046 109 L HA -0.215 4.125 4.340 0.000 0.000 0.208 109 L C 1.956 178.820 176.870 -0.010 0.000 1.077 109 L CA 0.954 55.826 54.840 0.053 0.000 0.747 109 L CB -0.486 41.595 42.059 0.035 0.000 0.896 109 L HN 0.196 nan 8.230 nan 0.000 0.432 110 N N -0.084 118.608 118.700 -0.013 0.000 2.166 110 N HA -0.197 4.543 4.740 0.000 0.000 0.186 110 N C 1.855 177.354 175.510 -0.020 0.000 1.019 110 N CA 1.072 54.106 53.050 -0.027 0.000 0.856 110 N CB -0.307 38.170 38.487 -0.017 0.000 0.993 110 N HN 0.315 nan 8.380 nan 0.000 0.426 111 R N 0.639 121.140 120.500 0.001 0.000 2.075 111 R HA 0.064 4.404 4.340 0.000 0.000 0.232 111 R C 1.814 178.121 176.300 0.012 0.000 1.126 111 R CA 0.898 57.003 56.100 0.007 0.000 0.963 111 R CB -0.120 30.191 30.300 0.019 0.000 0.858 111 R HN 0.157 nan 8.270 nan 0.000 0.435 112 L N 0.629 121.872 121.223 0.033 0.000 2.375 112 L HA 0.076 4.416 4.340 0.000 0.000 0.215 112 L C 0.835 177.771 176.870 0.111 0.000 1.108 112 L CA 0.318 55.208 54.840 0.083 0.000 0.830 112 L CB 0.071 42.207 42.059 0.129 0.000 0.959 112 L HN 0.281 nan 8.230 nan 0.000 0.457 113 T N -2.962 111.554 114.554 -0.064 0.000 2.849 113 T HA 0.187 4.537 4.350 0.000 0.000 0.284 113 T C -1.706 172.889 174.700 -0.174 0.000 1.004 113 T CA -1.554 60.349 62.100 -0.329 0.000 1.021 113 T CB 0.975 69.590 68.868 -0.422 0.000 1.013 113 T HN -0.088 nan 8.240 nan 0.000 0.527 114 P HA 0.161 nan 4.420 nan 0.000 0.255 114 P C 0.216 177.461 177.300 -0.091 0.000 1.248 114 P CA -0.192 62.851 63.100 -0.095 0.000 0.807 114 P CB -0.062 31.598 31.700 -0.067 0.000 1.150 115 V N 1.761 121.606 119.914 -0.116 0.000 2.763 115 V HA -0.008 4.112 4.120 0.000 0.000 0.306 115 V C 1.202 177.258 176.094 -0.065 0.000 1.059 115 V CA 0.383 62.634 62.300 -0.082 0.000 1.138 115 V CB -0.077 31.694 31.823 -0.088 0.000 0.940 115 V HN 0.097 nan 8.190 nan 0.000 0.489 116 R N 2.076 122.545 120.500 -0.053 0.000 2.668 116 R HA 0.680 5.020 4.340 0.000 0.000 0.279 116 R C 0.589 176.866 176.300 -0.037 0.000 0.976 116 R CA 0.333 56.408 56.100 -0.043 0.000 0.978 116 R CB 1.649 31.925 30.300 -0.041 0.000 1.133 116 R HN 1.125 nan 8.270 nan 0.000 0.484 117 G N 1.581 110.363 108.800 -0.030 0.000 2.568 117 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 117 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 117 G C -1.050 173.836 174.900 -0.024 0.000 1.321 117 G CA -0.277 44.808 45.100 -0.025 0.000 0.893 117 G HN 0.626 nan 8.290 nan 0.000 0.569 118 D N 0.997 121.384 120.400 -0.020 0.000 2.389 118 D HA 0.567 5.207 4.640 0.000 0.000 0.247 118 D C 0.386 176.671 176.300 -0.024 0.000 1.128 118 D CA 0.439 54.429 54.000 -0.018 0.000 0.884 118 D CB 0.472 41.266 40.800 -0.012 0.000 1.194 118 D HN 0.544 nan 8.370 nan 0.000 0.441 119 K N 2.676 123.062 120.400 -0.023 0.000 2.443 119 K HA 0.611 4.931 4.320 0.000 0.000 0.251 119 K C -0.428 176.158 176.600 -0.022 0.000 0.972 119 K CA -1.036 55.233 56.287 -0.030 0.000 0.833 119 K CB 2.057 34.533 32.500 -0.039 0.000 1.317 119 K HN 0.244 nan 8.250 nan 0.000 0.441 120 R N 0.380 120.866 120.500 -0.024 0.000 2.808 120 R HA 0.577 4.917 4.340 0.000 0.000 0.272 120 R C -0.910 175.378 176.300 -0.020 0.000 0.995 120 R CA -0.869 55.223 56.100 -0.014 0.000 0.917 120 R CB 2.124 32.422 30.300 -0.004 0.000 1.217 120 R HN 0.646 nan 8.270 nan 0.000 0.471 121 S N -0.367 115.320 115.700 -0.021 0.000 2.667 121 S HA 0.908 5.378 4.470 0.000 0.000 0.292 121 S C -1.270 173.302 174.600 -0.045 0.000 1.126 121 S CA -0.684 57.493 58.200 -0.038 0.000 0.881 121 S CB 2.398 65.556 63.200 -0.071 0.000 1.132 121 S HN 0.707 nan 8.310 nan 0.000 0.492 122 A N 1.305 124.076 122.820 -0.082 0.000 2.549 122 A HA 0.798 5.118 4.320 0.000 0.000 0.297 122 A C -1.749 175.521 177.584 -0.523 0.000 1.061 122 A CA -0.615 51.301 52.037 -0.202 0.000 0.690 122 A CB 0.884 19.871 19.000 -0.022 0.000 1.287 122 A HN 0.661 nan 8.150 nan 0.000 0.402 123 L N 1.453 122.151 121.223 -0.874 0.000 2.334 123 L HA 0.798 5.138 4.340 0.000 0.000 0.276 123 L C -0.881 175.290 176.870 -1.165 0.000 1.014 123 L CA -0.381 53.923 54.840 -0.893 0.000 0.815 123 L CB 1.497 42.972 42.059 -0.974 0.000 1.268 123 L HN 0.789 nan 8.230 nan 0.000 0.428 124 F N -0.444 119.498 119.950 -0.013 0.000 2.953 124 F HA 0.479 5.006 4.527 -0.000 0.000 0.360 124 F C 1.012 176.842 175.800 0.049 0.000 1.249 124 F CA -0.841 57.189 58.000 0.051 0.000 1.063 124 F CB 0.529 39.556 39.000 0.044 0.000 1.500 124 F HN 0.295 nan 8.300 nan 0.000 0.517 125 N N -0.371 118.493 118.700 0.273 0.000 2.513 125 N HA 0.057 4.797 4.740 0.000 0.000 0.196 125 N C 0.073 175.652 175.510 0.116 0.000 1.041 125 N CA 0.804 53.949 53.050 0.158 0.000 0.916 125 N CB 0.049 38.638 38.487 0.170 0.000 1.172 125 N HN 0.474 nan 8.380 nan 0.000 0.444 126 S N -0.786 114.988 115.700 0.123 0.000 2.621 126 S HA 0.583 5.053 4.470 0.000 0.000 0.302 126 S C 1.240 175.889 174.600 0.080 0.000 1.093 126 S CA -0.384 57.865 58.200 0.083 0.000 1.017 126 S CB 1.936 65.177 63.200 0.068 0.000 1.077 126 S HN 0.205 nan 8.310 nan 0.000 0.517 127 G N 1.475 110.316 108.800 0.069 0.000 2.469 127 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 127 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 127 G C 1.621 176.540 174.900 0.032 0.000 1.150 127 G CA 1.282 46.422 45.100 0.067 0.000 0.763 127 G HN 1.115 nan 8.290 nan 0.000 0.561 128 S N 0.717 116.428 115.700 0.017 0.000 2.370 128 S HA -0.123 4.347 4.470 0.000 0.000 0.226 128 S C 1.982 176.550 174.600 -0.053 0.000 1.033 128 S CA 1.709 59.894 58.200 -0.025 0.000 1.011 128 S CB -0.458 62.727 63.200 -0.024 0.000 0.852 128 S HN 0.592 nan 8.310 nan 0.000 0.457 129 E N 1.805 121.982 120.200 -0.038 0.000 2.077 129 E HA -0.073 4.278 4.350 0.000 0.000 0.193 129 E C 2.440 178.880 176.600 -0.266 0.000 0.989 129 E CA 1.089 57.419 56.400 -0.117 0.000 0.800 129 E CB -0.424 29.265 29.700 -0.018 0.000 0.746 129 E HN 0.724 nan 8.360 nan 0.000 0.452 130 A N 0.821 123.571 122.820 -0.117 0.000 1.898 130 A HA -0.111 4.209 4.320 0.000 0.000 0.216 130 A C 2.484 179.989 177.584 -0.132 0.000 1.181 130 A CA 0.947 52.922 52.037 -0.104 0.000 0.620 130 A CB -0.513 18.556 19.000 0.115 0.000 0.819 130 A HN 0.105 nan 8.150 nan 0.000 0.442 131 V N 0.463 120.324 119.914 -0.088 0.000 2.343 131 V HA -0.249 3.871 4.120 0.000 0.000 0.247 131 V C 2.481 178.487 176.094 -0.145 0.000 1.051 131 V CA 2.104 64.345 62.300 -0.099 0.000 1.036 131 V CB -0.806 30.970 31.823 -0.078 0.000 0.654 131 V HN 0.554 nan 8.190 nan 0.000 0.451 132 E N 0.325 120.427 120.200 -0.163 0.000 2.097 132 E HA -0.242 4.108 4.350 0.000 0.000 0.196 132 E C 2.095 178.571 176.600 -0.207 0.000 1.000 132 E CA 1.446 57.745 56.400 -0.169 0.000 0.804 132 E CB -0.384 29.218 29.700 -0.163 0.000 0.740 132 E HN 0.636 nan 8.360 nan 0.000 0.454 133 N N 0.413 118.915 118.700 -0.330 0.000 2.216 133 N HA -0.086 4.654 4.740 0.000 0.000 0.183 133 N C 1.856 177.267 175.510 -0.166 0.000 1.017 133 N CA 0.964 53.807 53.050 -0.344 0.000 0.861 133 N CB -0.052 37.970 38.487 -0.775 0.000 0.986 133 N HN 0.085 nan 8.380 nan 0.000 0.428 134 A N 1.005 123.746 122.820 -0.132 0.000 1.908 134 A HA -0.090 4.230 4.320 0.000 0.000 0.218 134 A C 2.518 180.055 177.584 -0.079 0.000 1.181 134 A CA 1.205 53.195 52.037 -0.077 0.000 0.627 134 A CB -0.718 18.240 19.000 -0.071 0.000 0.818 134 A HN 0.094 nan 8.150 nan 0.000 0.445 135 V N -0.008 119.847 119.914 -0.097 0.000 2.358 135 V HA -0.268 3.852 4.120 0.000 0.000 0.246 135 V C 2.447 178.505 176.094 -0.061 0.000 1.047 135 V CA 2.363 64.615 62.300 -0.079 0.000 1.035 135 V CB -0.668 31.102 31.823 -0.090 0.000 0.658 135 V HN 0.557 nan 8.190 nan 0.000 0.452 136 K N -0.150 120.207 120.400 -0.073 0.000 2.063 136 K HA -0.147 4.173 4.320 0.000 0.000 0.208 136 K C 2.022 178.594 176.600 -0.047 0.000 1.048 136 K CA 1.718 57.971 56.287 -0.058 0.000 0.928 136 K CB -0.350 32.107 32.500 -0.072 0.000 0.713 136 K HN 0.380 nan 8.250 nan 0.000 0.442 137 I N 0.913 121.456 120.570 -0.045 0.000 2.179 137 I HA -0.302 3.868 4.170 0.000 0.000 0.242 137 I C 2.499 178.612 176.117 -0.006 0.000 1.088 137 I CA 1.264 62.548 61.300 -0.026 0.000 1.357 137 I CB -0.359 37.628 38.000 -0.022 0.000 1.051 137 I HN 0.175 nan 8.210 nan 0.000 0.409 138 A N 0.657 123.471 122.820 -0.011 0.000 1.902 138 A HA -0.194 4.126 4.320 0.000 0.000 0.217 138 A C 2.390 179.985 177.584 0.019 0.000 1.181 138 A CA 1.474 53.523 52.037 0.020 0.000 0.623 138 A CB -0.537 18.465 19.000 0.004 0.000 0.818 138 A HN 0.301 nan 8.150 nan 0.000 0.443 139 R N -0.775 119.716 120.500 -0.015 0.000 2.081 139 R HA -0.093 4.247 4.340 0.000 0.000 0.235 139 R C 2.667 178.902 176.300 -0.108 0.000 1.131 139 R CA 1.463 57.541 56.100 -0.036 0.000 0.960 139 R CB -0.418 29.867 30.300 -0.024 0.000 0.856 139 R HN 0.549 nan 8.270 nan 0.000 0.436 140 S N -0.020 115.620 115.700 -0.100 0.000 2.368 140 S HA -0.228 4.242 4.470 0.000 0.000 0.225 140 S C 1.916 176.332 174.600 -0.306 0.000 1.030 140 S CA 1.645 59.743 58.200 -0.171 0.000 0.999 140 S CB -0.211 62.947 63.200 -0.069 0.000 0.844 140 S HN 0.482 nan 8.310 nan 0.000 0.459 141 H N 0.679 119.620 119.070 -0.214 0.000 2.326 141 H HA -0.014 4.542 4.556 0.000 0.000 0.301 141 H C 2.328 177.571 175.328 -0.142 0.000 1.081 141 H CA 2.503 58.462 56.048 -0.148 0.000 1.334 141 H CB -0.580 29.147 29.762 -0.060 0.000 1.385 141 H HN 0.565 nan 8.280 nan 0.000 0.504 142 T N -3.347 111.109 114.554 -0.164 0.000 3.054 142 T HA -0.015 4.336 4.350 0.000 0.000 0.259 142 T C 0.299 175.020 174.700 0.037 0.000 1.092 142 T CA 0.662 62.713 62.100 -0.082 0.000 1.121 142 T CB -0.312 68.569 68.868 0.021 0.000 0.912 142 T HN 0.666 nan 8.240 nan 0.000 0.489 143 H N 0.776 119.827 119.070 -0.033 0.000 2.861 143 H HA -0.100 4.456 4.556 0.000 0.000 0.289 143 H C -0.276 175.050 175.328 -0.004 0.000 1.176 143 H CA 0.917 56.956 56.048 -0.015 0.000 1.146 143 H CB -2.036 27.709 29.762 -0.028 0.000 1.330 143 H HN 0.502 nan 8.280 nan 0.000 0.379 144 K N 0.396 120.834 120.400 0.062 0.000 2.203 144 K HA 0.237 4.557 4.320 0.000 0.000 0.251 144 K C -1.798 174.828 176.600 0.043 0.000 0.944 144 K CA -1.659 54.660 56.287 0.053 0.000 0.829 144 K CB 2.262 34.788 32.500 0.043 0.000 1.125 144 K HN -0.066 nan 8.250 nan 0.000 0.430 145 P HA -0.002 nan 4.420 nan 0.000 0.220 145 P C -0.040 177.301 177.300 0.068 0.000 1.154 145 P CA 0.467 63.599 63.100 0.055 0.000 0.837 145 P CB 0.362 32.101 31.700 0.064 0.000 0.815 146 A N 0.527 123.400 122.820 0.089 0.000 2.322 146 A HA 0.487 4.807 4.320 0.000 0.000 0.269 146 A C -0.161 177.482 177.584 0.099 0.000 1.094 146 A CA -0.154 51.969 52.037 0.144 0.000 0.807 146 A CB 0.424 19.520 19.000 0.161 0.000 1.047 146 A HN -0.025 nan 8.150 nan 0.000 0.487 147 V N 1.743 121.725 119.914 0.114 0.000 2.656 147 V HA 0.529 4.649 4.120 0.000 0.000 0.307 147 V C -0.409 175.723 176.094 0.063 0.000 1.051 147 V CA -0.656 61.673 62.300 0.048 0.000 0.893 147 V CB 1.555 33.370 31.823 -0.013 0.000 0.999 147 V HN 0.809 nan 8.190 nan 0.000 0.426 148 V N 4.035 123.948 119.914 -0.001 0.000 2.459 148 V HA 0.961 5.081 4.120 0.000 0.000 0.295 148 V C 0.155 176.160 176.094 -0.148 0.000 1.029 148 V CA 0.186 62.442 62.300 -0.074 0.000 0.874 148 V CB 1.429 33.162 31.823 -0.150 0.000 0.985 148 V HN 1.212 nan 8.190 nan 0.000 0.438 149 A N 5.519 128.230 122.820 -0.181 0.000 2.437 149 A HA 0.955 5.276 4.320 0.000 0.000 0.288 149 A C -1.327 176.109 177.584 -0.246 0.000 1.201 149 A CA -0.650 51.344 52.037 -0.070 0.000 0.795 149 A CB 1.389 20.407 19.000 0.029 0.000 1.359 149 A HN 0.732 nan 8.150 nan 0.000 0.435 150 F N -0.245 119.769 119.950 0.106 0.000 2.541 150 F HA 0.400 4.927 4.527 0.000 0.000 0.331 150 F C 0.572 176.405 175.800 0.054 0.000 1.057 150 F CA -0.284 57.777 58.000 0.102 0.000 0.975 150 F CB 1.046 40.144 39.000 0.163 0.000 1.246 150 F HN 0.601 nan 8.300 nan 0.000 0.484 151 D N 0.803 121.316 120.400 0.188 0.000 2.478 151 D HA -0.031 4.609 4.640 0.000 0.000 0.234 151 D C 0.619 176.937 176.300 0.028 0.000 1.154 151 D CA 1.183 55.168 54.000 -0.024 0.000 0.874 151 D CB 0.133 40.890 40.800 -0.071 0.000 1.198 151 D HN 0.615 nan 8.370 nan 0.000 0.455 152 H N -1.139 117.981 119.070 0.083 0.000 3.211 152 H HA -0.199 4.357 4.556 0.000 0.000 0.240 152 H C 0.147 175.494 175.328 0.031 0.000 1.148 152 H CA 0.920 56.988 56.048 0.033 0.000 1.160 152 H CB -1.978 27.774 29.762 -0.016 0.000 1.232 152 H HN 0.425 nan 8.280 nan 0.000 0.321 153 A N 0.301 123.187 122.820 0.110 0.000 2.351 153 A HA 0.512 4.832 4.320 0.000 0.000 0.257 153 A C -0.392 177.138 177.584 -0.090 0.000 1.087 153 A CA -0.141 51.903 52.037 0.012 0.000 0.798 153 A CB 0.728 19.814 19.000 0.143 0.000 1.033 153 A HN 0.339 nan 8.150 nan 0.000 0.488 154 Y N 0.727 120.744 120.300 -0.471 0.000 2.396 154 Y HA 0.517 5.067 4.550 0.000 0.000 0.332 154 Y C 0.065 175.556 175.900 -0.681 0.000 1.034 154 Y CA -0.540 57.283 58.100 -0.462 0.000 1.057 154 Y CB 1.505 39.750 38.460 -0.359 0.000 1.220 154 Y HN 0.792 nan 8.280 nan 0.000 0.440 155 H N 3.334 121.876 119.070 -0.879 0.000 3.680 155 H HA 0.468 5.024 4.556 0.000 0.000 0.260 155 H C 0.561 175.523 175.328 -0.610 0.000 1.183 155 H CA 0.442 56.169 56.048 -0.536 0.000 1.159 155 H CB 1.526 31.117 29.762 -0.286 0.000 1.567 155 H HN 0.869 nan 8.280 nan 0.000 0.648 156 G N 0.658 108.880 108.800 -0.963 0.000 2.357 156 G HA2 -0.015 3.945 3.960 0.000 0.000 0.289 156 G HA3 -0.015 3.945 3.960 0.000 0.000 0.289 156 G C -0.475 174.258 174.900 -0.280 0.000 1.302 156 G CA -0.881 43.937 45.100 -0.469 0.000 0.936 156 G HN 0.097 nan 8.290 nan 0.000 0.513 157 R N -0.186 120.272 120.500 -0.069 0.000 2.543 157 R HA 0.270 4.610 4.340 0.000 0.000 0.323 157 R C 1.193 177.489 176.300 -0.007 0.000 1.002 157 R CA 0.563 56.667 56.100 0.008 0.000 1.106 157 R CB 0.784 31.123 30.300 0.066 0.000 1.280 157 R HN 0.790 nan 8.270 nan 0.000 0.549 158 T N -2.215 112.329 114.554 -0.016 0.000 2.788 158 T HA 0.051 4.401 4.350 0.000 0.000 0.280 158 T C 1.177 175.905 174.700 0.047 0.000 0.984 158 T CA -0.665 61.435 62.100 -0.001 0.000 0.972 158 T CB 1.226 70.086 68.868 -0.014 0.000 1.039 158 T HN -0.066 nan 8.240 nan 0.000 0.530 159 N N -0.154 118.590 118.700 0.074 0.000 2.043 159 N HA -0.134 4.606 4.740 0.000 0.000 0.193 159 N C 1.854 177.467 175.510 0.171 0.000 1.037 159 N CA 1.771 54.925 53.050 0.173 0.000 0.851 159 N CB -0.443 38.108 38.487 0.106 0.000 1.027 159 N HN 0.695 nan 8.380 nan 0.000 0.422 160 L N 0.842 122.104 121.223 0.065 0.000 2.109 160 L HA -0.090 4.250 4.340 0.000 0.000 0.207 160 L C 2.415 179.266 176.870 -0.033 0.000 1.086 160 L CA 1.791 56.643 54.840 0.021 0.000 0.760 160 L CB -0.591 41.459 42.059 -0.014 0.000 0.910 160 L HN 0.329 nan 8.230 nan 0.000 0.437 161 T N -3.506 111.017 114.554 -0.051 0.000 2.985 161 T HA -0.119 4.231 4.350 0.000 0.000 0.266 161 T C 1.804 176.420 174.700 -0.141 0.000 1.076 161 T CA 1.054 63.092 62.100 -0.103 0.000 1.135 161 T CB -0.305 68.491 68.868 -0.120 0.000 0.890 161 T HN 0.293 nan 8.240 nan 0.000 0.480 162 M N 1.262 120.810 119.600 -0.088 0.000 2.117 162 M HA 0.068 4.548 4.480 0.000 0.000 0.262 162 M C 2.986 179.092 176.300 -0.324 0.000 1.065 162 M CA 1.684 56.900 55.300 -0.141 0.000 1.114 162 M CB -0.600 32.020 32.600 0.032 0.000 1.361 162 M HN 0.474 nan 8.290 nan 0.000 0.408 163 A N 0.668 123.333 122.820 -0.258 0.000 1.892 163 A HA -0.177 4.143 4.320 0.000 0.000 0.218 163 A C 2.065 179.535 177.584 -0.189 0.000 1.188 163 A CA 1.607 53.482 52.037 -0.270 0.000 0.631 163 A CB -1.053 17.915 19.000 -0.054 0.000 0.822 163 A HN 0.480 nan 8.150 nan 0.000 0.447 164 L N -0.380 120.768 121.223 -0.125 0.000 2.201 164 L HA -0.057 4.283 4.340 0.000 0.000 0.212 164 L C 0.750 177.641 176.870 0.034 0.000 1.105 164 L CA 0.499 55.303 54.840 -0.060 0.000 0.775 164 L CB -0.709 41.282 42.059 -0.113 0.000 0.913 164 L HN 0.208 nan 8.230 nan 0.000 0.440 165 T N -0.191 114.320 114.554 -0.072 0.000 2.901 165 T HA 0.241 4.591 4.350 0.000 0.000 0.301 165 T C 1.074 175.739 174.700 -0.060 0.000 1.012 165 T CA 0.247 62.285 62.100 -0.103 0.000 1.135 165 T CB 1.949 70.678 68.868 -0.231 0.000 0.936 165 T HN 0.240 nan 8.240 nan 0.000 0.539 166 A N 3.555 126.369 122.820 -0.009 0.000 1.903 166 A HA 0.120 4.440 4.320 0.000 0.000 0.213 166 A C 1.194 178.779 177.584 0.002 0.000 1.185 166 A CA 0.795 52.818 52.037 -0.023 0.000 0.628 166 A CB -0.060 18.916 19.000 -0.041 0.000 0.830 166 A HN 0.670 nan 8.150 nan 0.000 0.446 167 K N 0.299 120.757 120.400 0.096 0.000 2.234 167 K HA 0.404 4.724 4.320 0.000 0.000 0.282 167 K C 0.526 177.216 176.600 0.150 0.000 1.039 167 K CA -0.292 56.067 56.287 0.120 0.000 0.928 167 K CB 1.305 33.923 32.500 0.197 0.000 1.039 167 K HN 0.007 nan 8.250 nan 0.000 0.470 168 V N 3.613 123.556 119.914 0.048 0.000 2.446 168 V HA -0.089 4.031 4.120 0.000 0.000 0.244 168 V C 1.179 177.268 176.094 -0.007 0.000 1.039 168 V CA 1.783 64.103 62.300 0.032 0.000 1.045 168 V CB -0.090 31.736 31.823 0.004 0.000 0.681 168 V HN 0.868 nan 8.190 nan 0.000 0.459 169 M N 1.351 120.910 119.600 -0.069 0.000 2.063 169 M HA 0.526 5.006 4.480 0.000 0.000 0.348 169 M C -1.645 174.463 176.300 -0.319 0.000 1.180 169 M CA -1.524 53.692 55.300 -0.140 0.000 1.059 169 M CB 0.068 32.611 32.600 -0.094 0.000 1.544 169 M HN 0.169 nan 8.290 nan 0.000 0.447 170 P HA 0.128 nan 4.420 nan 0.000 0.275 170 P C 0.262 177.538 177.300 -0.040 0.000 1.310 170 P CA 0.520 63.477 63.100 -0.238 0.000 0.904 170 P CB 0.054 31.637 31.700 -0.196 0.000 1.381 171 Y N 1.854 122.270 120.300 0.193 0.000 2.274 171 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 171 Y C 2.113 178.234 175.900 0.369 0.000 1.145 171 Y CA 1.164 59.422 58.100 0.263 0.000 1.203 171 Y CB -0.653 37.949 38.460 0.236 0.000 0.984 171 Y HN 0.023 nan 8.280 nan 0.000 0.533 172 K N -1.156 119.492 120.400 0.415 0.000 2.450 172 K HA 0.068 4.388 4.320 0.000 0.000 0.206 172 K C -0.220 176.521 176.600 0.235 0.000 1.148 172 K CA -0.006 56.543 56.287 0.435 0.000 1.014 172 K CB 0.485 33.030 32.500 0.075 0.000 0.966 172 K HN -0.057 nan 8.250 nan 0.000 0.566 173 D N 1.304 121.633 120.400 -0.118 0.000 2.412 173 D HA 0.070 4.710 4.640 0.000 0.000 0.257 173 D C 0.987 176.873 176.300 -0.690 0.000 1.217 173 D CA 1.570 55.396 54.000 -0.291 0.000 0.897 173 D CB 0.376 41.036 40.800 -0.232 0.000 1.132 173 D HN 0.423 nan 8.370 nan 0.000 0.493 174 G N 3.207 111.793 108.800 -0.356 0.000 2.148 174 G HA2 -0.312 3.649 3.960 0.000 0.000 0.254 174 G HA3 -0.312 3.649 3.960 0.000 0.000 0.254 174 G C 0.609 175.359 174.900 -0.250 0.000 0.981 174 G CA 0.298 45.202 45.100 -0.326 0.000 0.670 174 G HN 0.464 nan 8.290 nan 0.000 0.528 175 F N 1.257 121.240 119.950 0.055 0.000 2.678 175 F HA 0.451 4.978 4.527 0.000 0.000 0.305 175 F C 1.938 177.538 175.800 -0.335 0.000 1.090 175 F CA -0.562 57.429 58.000 -0.015 0.000 1.272 175 F CB -0.088 39.004 39.000 0.153 0.000 1.060 175 F HN 0.314 nan 8.300 nan 0.000 0.576 176 G N 0.925 109.398 108.800 -0.545 0.000 2.535 176 G HA2 0.399 4.359 3.960 0.000 0.000 0.282 176 G HA3 0.399 4.359 3.960 0.000 0.000 0.282 176 G C -1.924 172.704 174.900 -0.454 0.000 1.350 176 G CA -0.755 43.674 45.100 -1.118 0.000 1.039 176 G HN -0.052 nan 8.290 nan 0.000 0.509 177 P HA 0.341 nan 4.420 nan 0.000 0.272 177 P C -1.229 175.773 177.300 -0.496 0.000 1.223 177 P CA -0.134 62.724 63.100 -0.404 0.000 0.784 177 P CB 0.759 32.360 31.700 -0.164 0.000 0.923 178 F N -0.151 119.801 119.950 0.002 0.000 2.440 178 F HA 0.490 5.017 4.527 0.000 0.000 0.328 178 F C 1.080 176.866 175.800 -0.024 0.000 1.070 178 F CA -0.931 57.066 58.000 -0.004 0.000 1.011 178 F CB 0.467 39.463 39.000 -0.006 0.000 1.226 178 F HN 0.340 nan 8.300 nan 0.000 0.491 179 A N 2.996 125.925 122.820 0.182 0.000 2.584 179 A HA 0.292 4.612 4.320 0.000 0.000 0.239 179 A C -2.211 175.396 177.584 0.038 0.000 1.043 179 A CA -0.768 51.314 52.037 0.075 0.000 0.756 179 A CB -1.083 17.948 19.000 0.053 0.000 0.963 179 A HN 0.421 nan 8.150 nan 0.000 0.511 180 P HA 0.299 nan 4.420 nan 0.000 0.276 180 P C -0.327 176.951 177.300 -0.037 0.000 1.261 180 P CA -0.185 62.902 63.100 -0.022 0.000 0.800 180 P CB 0.409 32.105 31.700 -0.006 0.000 1.066 181 E N -1.433 118.716 120.200 -0.084 0.000 2.476 181 E HA -0.138 4.212 4.350 0.000 0.000 0.251 181 E C -0.357 176.222 176.600 -0.035 0.000 1.130 181 E CA 0.840 57.229 56.400 -0.018 0.000 0.736 181 E CB -1.668 28.105 29.700 0.121 0.000 1.298 181 E HN 0.337 nan 8.360 nan 0.000 0.400 182 I N 0.812 121.242 120.570 -0.234 0.000 2.354 182 I HA 0.347 4.517 4.170 0.000 0.000 0.292 182 I C 0.502 176.396 176.117 -0.371 0.000 0.989 182 I CA -0.593 60.611 61.300 -0.160 0.000 1.188 182 I CB 0.587 38.518 38.000 -0.116 0.000 1.342 182 I HN -0.094 nan 8.210 nan 0.000 0.457 183 Y N 4.298 124.551 120.300 -0.078 0.000 2.602 183 Y HA 0.651 5.201 4.550 0.000 0.000 0.342 183 Y C 0.227 176.041 175.900 -0.143 0.000 1.029 183 Y CA -1.034 57.010 58.100 -0.094 0.000 1.080 183 Y CB 1.863 40.268 38.460 -0.092 0.000 1.284 183 Y HN 0.429 nan 8.280 nan 0.000 0.485 184 R N 1.218 121.729 120.500 0.019 0.000 2.494 184 R HA 0.860 5.200 4.340 0.000 0.000 0.305 184 R C -1.592 174.619 176.300 -0.149 0.000 0.959 184 R CA -0.486 55.559 56.100 -0.093 0.000 0.864 184 R CB 1.237 31.499 30.300 -0.063 0.000 1.159 184 R HN 0.784 nan 8.270 nan 0.000 0.446 185 A N 5.425 128.053 122.820 -0.319 0.000 2.380 185 A HA 0.774 5.094 4.320 0.000 0.000 0.315 185 A C -2.596 174.958 177.584 -0.050 0.000 1.101 185 A CA -1.998 49.858 52.037 -0.303 0.000 0.771 185 A CB 1.344 19.972 19.000 -0.620 0.000 1.287 185 A HN 0.675 nan 8.150 nan 0.000 0.436 186 P HA 0.365 nan 4.420 nan 0.000 0.275 186 P C -0.957 176.607 177.300 0.440 0.000 1.228 186 P CA -0.123 63.103 63.100 0.209 0.000 0.786 186 P CB 1.005 32.774 31.700 0.115 0.000 0.927 187 L N 1.744 123.177 121.223 0.350 0.000 2.334 187 L HA 0.449 4.789 4.340 0.000 0.000 0.273 187 L C 0.178 176.988 176.870 -0.099 0.000 1.013 187 L CA -0.582 54.395 54.840 0.228 0.000 0.816 187 L CB 1.848 44.090 42.059 0.304 0.000 1.278 187 L HN 0.312 nan 8.230 nan 0.000 0.431 188 S N 3.541 118.806 115.700 -0.724 0.000 2.465 188 S HA 0.232 4.702 4.470 0.000 0.000 0.280 188 S C -0.976 173.515 174.600 -0.182 0.000 1.232 188 S CA -0.014 57.828 58.200 -0.597 0.000 1.066 188 S CB -0.275 62.266 63.200 -1.098 0.000 0.929 188 S HN 0.512 nan 8.310 nan 0.000 0.494 189 Y N 7.874 128.088 120.300 -0.144 0.000 2.563 189 Y HA 0.408 4.959 4.550 0.000 0.000 0.351 189 Y C -2.629 173.280 175.900 0.014 0.000 1.087 189 Y CA -2.628 55.440 58.100 -0.052 0.000 1.272 189 Y CB 0.889 39.327 38.460 -0.036 0.000 1.095 189 Y HN 0.442 nan 8.280 nan 0.000 0.620 190 P HA -0.259 nan 4.420 nan 0.000 0.216 190 P C 1.717 179.105 177.300 0.148 0.000 1.157 190 P CA 1.718 64.907 63.100 0.147 0.000 0.880 190 P CB -0.030 31.751 31.700 0.136 0.000 0.791 191 F N 0.478 120.460 119.950 0.053 0.000 2.126 191 F HA -0.185 4.342 4.527 0.000 0.000 0.299 191 F C 2.046 177.727 175.800 -0.197 0.000 1.096 191 F CA 1.631 59.605 58.000 -0.044 0.000 1.255 191 F CB -0.385 38.640 39.000 0.042 0.000 0.997 191 F HN -0.210 nan 8.300 nan 0.000 0.479 192 R N -0.478 119.699 120.500 -0.537 0.000 2.189 192 R HA -0.024 4.316 4.340 0.000 0.000 0.203 192 R C 1.618 177.804 176.300 -0.191 0.000 1.012 192 R CA 0.901 56.663 56.100 -0.565 0.000 1.015 192 R CB -0.313 29.538 30.300 -0.748 0.000 0.938 192 R HN 0.226 nan 8.270 nan 0.000 0.472 193 D N 1.297 121.649 120.400 -0.079 0.000 2.219 193 D HA -0.056 4.584 4.640 0.000 0.000 0.205 193 D C 1.744 178.095 176.300 0.086 0.000 0.970 193 D CA 0.978 55.033 54.000 0.091 0.000 0.851 193 D CB -0.066 40.767 40.800 0.054 0.000 0.943 193 D HN 0.165 nan 8.370 nan 0.000 0.488 194 A N 0.994 123.800 122.820 -0.024 0.000 2.032 194 A HA -0.213 4.107 4.320 0.000 0.000 0.221 194 A C 2.217 179.745 177.584 -0.093 0.000 1.165 194 A CA 2.328 54.339 52.037 -0.044 0.000 0.645 194 A CB -0.815 18.146 19.000 -0.065 0.000 0.807 194 A HN 0.345 nan 8.150 nan 0.000 0.453 195 E N -1.599 118.488 120.200 -0.188 0.000 2.427 195 E HA 0.091 4.441 4.350 0.000 0.000 0.196 195 E C 1.237 177.568 176.600 -0.449 0.000 1.028 195 E CA 0.882 57.071 56.400 -0.352 0.000 0.864 195 E CB -0.749 28.638 29.700 -0.522 0.000 0.813 195 E HN 0.745 nan 8.360 nan 0.000 0.514 196 F N -0.378 119.525 119.950 -0.078 0.000 2.664 196 F HA 0.506 5.033 4.527 0.000 0.000 0.303 196 F C 1.123 176.903 175.800 -0.034 0.000 1.092 196 F CA 0.611 58.582 58.000 -0.049 0.000 1.305 196 F CB 1.423 40.399 39.000 -0.040 0.000 1.054 196 F HN 0.339 nan 8.300 nan 0.000 0.565 197 G N -0.317 108.534 108.800 0.086 0.000 2.397 197 G HA2 0.279 4.240 3.960 0.000 0.000 0.453 197 G HA3 0.279 4.240 3.960 0.000 0.000 0.453 197 G C 0.251 175.176 174.900 0.041 0.000 1.579 197 G CA -0.391 44.743 45.100 0.056 0.000 0.906 197 G HN 0.095 nan 8.290 nan 0.000 0.675 198 K N -0.168 120.245 120.400 0.022 0.000 2.097 198 K HA 0.270 4.590 4.320 0.000 0.000 0.206 198 K C 2.550 179.169 176.600 0.032 0.000 1.049 198 K CA 2.701 59.001 56.287 0.022 0.000 0.933 198 K CB -1.327 31.182 32.500 0.015 0.000 0.717 198 K HN 1.840 nan 8.250 nan 0.000 0.442 199 E N 0.763 120.984 120.200 0.035 0.000 2.049 199 E HA -0.144 4.207 4.350 0.000 0.000 0.198 199 E C 2.086 178.712 176.600 0.044 0.000 1.007 199 E CA 1.690 58.112 56.400 0.038 0.000 0.809 199 E CB -0.849 28.873 29.700 0.038 0.000 0.749 199 E HN 0.495 nan 8.360 nan 0.000 0.450 200 L N 0.240 121.493 121.223 0.049 0.000 2.131 200 L HA 0.115 4.455 4.340 0.000 0.000 0.210 200 L C 2.702 179.597 176.870 0.042 0.000 1.092 200 L CA 2.141 57.011 54.840 0.050 0.000 0.759 200 L CB -0.549 41.546 42.059 0.059 0.000 0.903 200 L HN 0.370 nan 8.230 nan 0.000 0.435 201 A N -1.978 120.868 122.820 0.044 0.000 2.066 201 A HA -0.090 4.231 4.320 0.000 0.000 0.218 201 A C 2.138 179.749 177.584 0.044 0.000 1.157 201 A CA 1.772 53.834 52.037 0.043 0.000 0.670 201 A CB -0.719 18.305 19.000 0.042 0.000 0.804 201 A HN 0.575 nan 8.150 nan 0.000 0.453 202 T N -4.404 110.175 114.554 0.043 0.000 2.964 202 T HA 0.112 4.462 4.350 0.000 0.000 0.249 202 T C 0.365 175.095 174.700 0.050 0.000 1.000 202 T CA 0.458 62.585 62.100 0.044 0.000 0.992 202 T CB -0.091 68.800 68.868 0.039 0.000 1.087 202 T HN 0.174 nan 8.240 nan 0.000 0.489 203 D N 2.054 122.486 120.400 0.052 0.000 2.494 203 D HA 0.380 5.020 4.640 0.000 0.000 0.217 203 D C 1.495 177.845 176.300 0.084 0.000 1.153 203 D CA -0.270 53.767 54.000 0.062 0.000 0.954 203 D CB 0.540 41.373 40.800 0.055 0.000 1.034 203 D HN 0.323 nan 8.370 nan 0.000 0.518 204 G N 2.751 111.615 108.800 0.106 0.000 2.448 204 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 204 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 204 G C 1.202 176.239 174.900 0.227 0.000 1.127 204 G CA 0.400 45.607 45.100 0.179 0.000 0.766 204 G HN 0.558 nan 8.290 nan 0.000 0.552 205 E N 0.062 120.350 120.200 0.146 0.000 2.118 205 E HA -0.088 4.262 4.350 0.000 0.000 0.195 205 E C 2.861 179.535 176.600 0.123 0.000 0.992 205 E CA 1.201 57.673 56.400 0.121 0.000 0.804 205 E CB -0.285 29.462 29.700 0.079 0.000 0.741 205 E HN 0.357 nan 8.360 nan 0.000 0.458 206 L N 0.830 122.118 121.223 0.109 0.000 2.027 206 L HA 0.049 4.390 4.340 0.000 0.000 0.206 206 L C 2.729 179.669 176.870 0.117 0.000 1.074 206 L CA 2.350 57.244 54.840 0.091 0.000 0.745 206 L CB -2.019 40.081 42.059 0.068 0.000 0.898 206 L HN 0.400 nan 8.230 nan 0.000 0.433 207 A N -0.576 122.335 122.820 0.152 0.000 1.940 207 A HA 0.064 4.384 4.320 0.000 0.000 0.219 207 A C 2.797 180.608 177.584 0.379 0.000 1.176 207 A CA 2.478 54.630 52.037 0.190 0.000 0.631 207 A CB -0.983 18.049 19.000 0.053 0.000 0.814 207 A HN 1.352 nan 8.150 nan 0.000 0.446 208 A N -0.247 122.841 122.820 0.447 0.000 1.902 208 A HA -0.151 4.169 4.320 0.000 0.000 0.217 208 A C 2.102 179.740 177.584 0.090 0.000 1.181 208 A CA 1.769 53.948 52.037 0.237 0.000 0.623 208 A CB -0.424 18.595 19.000 0.033 0.000 0.818 208 A HN 0.545 nan 8.150 nan 0.000 0.443 209 K N -0.538 119.908 120.400 0.076 0.000 2.097 209 K HA -0.135 4.185 4.320 0.000 0.000 0.206 209 K C 2.282 178.885 176.600 0.005 0.000 1.049 209 K CA 1.447 57.745 56.287 0.018 0.000 0.933 209 K CB -0.192 32.328 32.500 0.034 0.000 0.717 209 K HN 0.407 nan 8.250 nan 0.000 0.442 210 R N 0.365 120.894 120.500 0.049 0.000 2.091 210 R HA -0.120 4.220 4.340 0.000 0.000 0.238 210 R C 2.404 178.720 176.300 0.027 0.000 1.136 210 R CA 1.399 57.520 56.100 0.033 0.000 0.959 210 R CB -0.384 29.945 30.300 0.047 0.000 0.856 210 R HN 0.191 nan 8.270 nan 0.000 0.437 211 A N 1.037 123.913 122.820 0.094 0.000 1.930 211 A HA -0.119 4.201 4.320 0.000 0.000 0.217 211 A C 2.138 179.651 177.584 -0.119 0.000 1.175 211 A CA 1.150 53.234 52.037 0.078 0.000 0.627 211 A CB -0.402 18.799 19.000 0.335 0.000 0.815 211 A HN 0.180 nan 8.150 nan 0.000 0.443 212 I N -0.415 120.028 120.570 -0.210 0.000 2.315 212 I HA -0.204 3.966 4.170 0.000 0.000 0.248 212 I C 2.518 178.431 176.117 -0.340 0.000 1.117 212 I CA 1.637 62.641 61.300 -0.493 0.000 1.404 212 I CB -0.441 37.199 38.000 -0.599 0.000 1.071 212 I HN 0.240 nan 8.210 nan 0.000 0.419 213 T N 0.290 114.741 114.554 -0.171 0.000 2.746 213 T HA -0.139 4.211 4.350 0.000 0.000 0.267 213 T C 2.027 176.664 174.700 -0.105 0.000 1.039 213 T CA 1.293 63.331 62.100 -0.103 0.000 1.142 213 T CB -0.292 68.544 68.868 -0.053 0.000 0.866 213 T HN 0.103 nan 8.240 nan 0.000 0.444 214 V N 1.251 121.099 119.914 -0.110 0.000 2.295 214 V HA -0.147 3.973 4.120 0.000 0.000 0.246 214 V C 2.366 178.372 176.094 -0.146 0.000 1.049 214 V CA 1.527 63.764 62.300 -0.104 0.000 1.024 214 V CB -0.566 31.205 31.823 -0.087 0.000 0.648 214 V HN 0.475 nan 8.190 nan 0.000 0.447 215 I N 0.270 120.709 120.570 -0.218 0.000 2.202 215 I HA -0.235 3.935 4.170 0.000 0.000 0.242 215 I C 2.366 178.382 176.117 -0.169 0.000 1.091 215 I CA 2.051 63.200 61.300 -0.252 0.000 1.368 215 I CB -0.431 37.329 38.000 -0.401 0.000 1.058 215 I HN 0.395 nan 8.210 nan 0.000 0.410 216 D N 1.011 121.323 120.400 -0.146 0.000 2.084 216 D HA -0.206 4.434 4.640 0.000 0.000 0.194 216 D C 2.158 178.447 176.300 -0.019 0.000 0.990 216 D CA 1.563 55.563 54.000 -0.000 0.000 0.826 216 D CB 0.121 40.940 40.800 0.033 0.000 0.971 216 D HN -0.030 nan 8.370 nan 0.000 0.453 217 K N -0.203 120.170 120.400 -0.046 0.000 2.103 217 K HA -0.011 4.309 4.320 0.000 0.000 0.204 217 K C 2.214 178.781 176.600 -0.055 0.000 1.052 217 K CA 0.949 57.214 56.287 -0.036 0.000 0.945 217 K CB -0.178 32.304 32.500 -0.030 0.000 0.722 217 K HN 0.427 nan 8.250 nan 0.000 0.443 218 Q N -0.611 119.134 119.800 -0.093 0.000 2.384 218 Q HA 0.224 4.564 4.340 0.000 0.000 0.207 218 Q C 1.572 177.416 176.000 -0.259 0.000 0.904 218 Q CA 0.276 56.009 55.803 -0.117 0.000 0.933 218 Q CB 0.611 29.299 28.738 -0.082 0.000 1.077 218 Q HN 0.238 nan 8.270 nan 0.000 0.522 219 I N -1.904 118.494 120.570 -0.287 0.000 3.746 219 I HA 0.288 4.458 4.170 0.000 0.000 0.262 219 I C 0.556 176.578 176.117 -0.159 0.000 1.153 219 I CA 0.240 61.307 61.300 -0.387 0.000 1.395 219 I CB 0.861 38.558 38.000 -0.505 0.000 1.589 219 I HN 0.059 nan 8.210 nan 0.000 0.441 220 G N 1.510 110.274 108.800 -0.060 0.000 3.172 220 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 220 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 220 G C 0.522 175.470 174.900 0.080 0.000 1.009 220 G CA -0.217 44.900 45.100 0.028 0.000 0.787 220 G HN 0.475 nan 8.290 nan 0.000 0.559 221 A N 1.584 124.503 122.820 0.164 0.000 1.948 221 A HA -0.048 4.272 4.320 0.000 0.000 0.220 221 A C 2.015 179.618 177.584 0.032 0.000 1.177 221 A CA 2.481 54.590 52.037 0.119 0.000 0.636 221 A CB -0.248 18.730 19.000 -0.037 0.000 0.815 221 A HN 0.761 nan 8.150 nan 0.000 0.449 222 D N -0.020 120.391 120.400 0.018 0.000 2.350 222 D HA -0.057 4.584 4.640 0.000 0.000 0.216 222 D C 0.826 177.134 176.300 0.013 0.000 0.968 222 D CA 0.655 54.657 54.000 0.004 0.000 0.894 222 D CB -0.175 40.625 40.800 0.001 0.000 0.909 222 D HN 0.483 nan 8.370 nan 0.000 0.520 223 N N 0.002 118.711 118.700 0.015 0.000 2.205 223 N HA 0.051 4.791 4.740 0.000 0.000 0.201 223 N C -0.089 175.435 175.510 0.024 0.000 1.128 223 N CA -0.162 52.897 53.050 0.015 0.000 0.867 223 N CB 1.396 39.881 38.487 -0.003 0.000 0.996 223 N HN 0.130 nan 8.380 nan 0.000 0.503 224 L N 0.823 122.067 121.223 0.035 0.000 2.298 224 L HA 0.549 4.889 4.340 0.000 0.000 0.284 224 L C 0.959 177.864 176.870 0.058 0.000 1.013 224 L CA -0.333 54.538 54.840 0.052 0.000 0.824 224 L CB 1.340 43.454 42.059 0.092 0.000 1.221 224 L HN -0.065 nan 8.230 nan 0.000 0.418 225 A N 4.388 127.240 122.820 0.053 0.000 1.898 225 A HA 0.659 4.979 4.320 0.000 0.000 0.214 225 A C 0.864 178.482 177.584 0.056 0.000 1.183 225 A CA 1.077 53.142 52.037 0.048 0.000 0.622 225 A CB -0.251 18.767 19.000 0.030 0.000 0.824 225 A HN 0.983 nan 8.150 nan 0.000 0.444 226 A N -1.881 120.971 122.820 0.053 0.000 2.604 226 A HA 0.569 4.889 4.320 0.000 0.000 0.295 226 A C -1.294 176.313 177.584 0.039 0.000 1.067 226 A CA -0.361 51.701 52.037 0.042 0.000 0.683 226 A CB 0.995 19.992 19.000 -0.005 0.000 1.281 226 A HN 0.446 nan 8.150 nan 0.000 0.407 227 V N 1.330 121.266 119.914 0.037 0.000 2.398 227 V HA 0.611 4.731 4.120 0.000 0.000 0.286 227 V C -0.307 175.711 176.094 -0.127 0.000 1.026 227 V CA -0.557 61.752 62.300 0.015 0.000 0.868 227 V CB 1.381 33.277 31.823 0.122 0.000 0.982 227 V HN 0.965 nan 8.190 nan 0.000 0.443 228 V N 7.478 127.342 119.914 -0.084 0.000 2.495 228 V HA 0.739 4.859 4.120 0.000 0.000 0.298 228 V C -0.791 175.310 176.094 0.011 0.000 1.031 228 V CA -0.383 61.819 62.300 -0.164 0.000 0.871 228 V CB 1.506 33.161 31.823 -0.280 0.000 0.988 228 V HN 0.805 nan 8.190 nan 0.000 0.432 229 I N 4.379 124.910 120.570 -0.065 0.000 2.775 229 I HA 0.494 4.664 4.170 0.000 0.000 0.295 229 I C -0.515 175.633 176.117 0.051 0.000 1.287 229 I CA -0.540 60.784 61.300 0.040 0.000 1.029 229 I CB 2.416 40.298 38.000 -0.197 0.000 1.282 229 I HN 0.683 nan 8.210 nan 0.000 0.426 230 E N 7.682 127.951 120.200 0.115 0.000 2.316 230 E HA 0.177 4.527 4.350 0.000 0.000 0.275 230 E C -1.934 174.702 176.600 0.059 0.000 1.029 230 E CA -1.341 55.105 56.400 0.077 0.000 0.871 230 E CB 0.829 30.554 29.700 0.042 0.000 1.022 230 E HN 0.383 nan 8.360 nan 0.000 0.418 231 P HA -0.090 nan 4.420 nan 0.000 0.218 231 P C -0.214 177.123 177.300 0.061 0.000 1.149 231 P CA 1.242 64.399 63.100 0.096 0.000 0.817 231 P CB 0.357 32.127 31.700 0.118 0.000 0.785 232 I N -1.263 119.318 120.570 0.018 0.000 2.478 232 I HA 0.203 4.373 4.170 0.000 0.000 0.287 232 I C -0.401 175.694 176.117 -0.037 0.000 1.042 232 I CA -1.169 60.113 61.300 -0.030 0.000 1.067 232 I CB 2.025 39.968 38.000 -0.096 0.000 1.233 232 I HN -0.356 nan 8.210 nan 0.000 0.431 233 Q N 3.319 123.104 119.800 -0.024 0.000 2.311 233 Q HA 0.240 4.581 4.340 0.000 0.000 0.272 233 Q C 0.841 176.867 176.000 0.045 0.000 1.012 233 Q CA 0.414 56.218 55.803 0.000 0.000 0.891 233 Q CB 1.321 30.056 28.738 -0.005 0.000 1.201 233 Q HN 0.813 nan 8.270 nan 0.000 0.391 234 G N 1.973 110.810 108.800 0.062 0.000 2.695 234 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 234 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 234 G C 0.622 175.642 174.900 0.200 0.000 1.295 234 G CA -0.125 45.072 45.100 0.161 0.000 0.882 234 G HN 0.560 nan 8.290 nan 0.000 0.570 235 E N 1.123 121.335 120.200 0.020 0.000 2.209 235 E HA -0.073 4.277 4.350 0.000 0.000 0.196 235 E C 2.498 179.098 176.600 -0.000 0.000 0.993 235 E CA 0.955 57.301 56.400 -0.090 0.000 0.819 235 E CB -0.695 28.738 29.700 -0.445 0.000 0.745 235 E HN 0.373 nan 8.360 nan 0.000 0.477 236 G N -0.070 108.756 108.800 0.043 0.000 2.679 236 G HA2 0.109 4.069 3.960 0.000 0.000 0.212 236 G HA3 0.109 4.069 3.960 0.000 0.000 0.212 236 G C 0.974 175.863 174.900 -0.019 0.000 1.137 236 G CA 0.552 45.684 45.100 0.054 0.000 0.787 236 G HN 0.418 nan 8.290 nan 0.000 0.534 237 G N -1.143 107.659 108.800 0.003 0.000 2.161 237 G HA2 -0.034 3.926 3.960 0.000 0.000 0.140 237 G HA3 -0.034 3.926 3.960 0.000 0.000 0.140 237 G C 0.305 175.248 174.900 0.071 0.000 1.040 237 G CA -0.276 44.798 45.100 -0.043 0.000 0.735 237 G HN 0.530 nan 8.290 nan 0.000 0.496 238 F N -0.873 119.013 119.950 -0.107 0.000 3.027 238 F HA -0.170 4.357 4.527 0.000 0.000 0.276 238 F C 0.953 176.686 175.800 -0.111 0.000 0.967 238 F CA 0.300 58.252 58.000 -0.080 0.000 0.929 238 F CB -1.913 37.059 39.000 -0.045 0.000 0.873 238 F HN 0.386 nan 8.300 nan 0.000 0.787 239 I N 0.646 121.201 120.570 -0.024 0.000 2.337 239 I HA 0.241 4.411 4.170 0.000 0.000 0.291 239 I C 0.382 176.454 176.117 -0.075 0.000 1.046 239 I CA -0.669 60.541 61.300 -0.150 0.000 1.324 239 I CB 0.869 38.629 38.000 -0.401 0.000 1.409 239 I HN -0.181 nan 8.210 nan 0.000 0.494 240 V N 9.004 128.898 119.914 -0.032 0.000 2.383 240 V HA 0.292 4.412 4.120 0.000 0.000 0.275 240 V C -1.800 174.289 176.094 -0.008 0.000 1.036 240 V CA -1.586 60.705 62.300 -0.016 0.000 0.889 240 V CB 1.044 32.860 31.823 -0.012 0.000 0.985 240 V HN 0.612 nan 8.190 nan 0.000 0.459 241 P HA 0.250 nan 4.420 nan 0.000 0.274 241 P C -0.310 176.999 177.300 0.015 0.000 1.231 241 P CA -0.218 62.858 63.100 -0.041 0.000 0.790 241 P CB 0.887 32.628 31.700 0.069 0.000 0.951 242 A N 2.356 125.171 122.820 -0.010 0.000 2.531 242 A HA 0.042 4.362 4.320 0.000 0.000 0.236 242 A C 0.268 177.912 177.584 0.100 0.000 1.062 242 A CA -0.017 52.047 52.037 0.045 0.000 0.760 242 A CB -0.657 18.365 19.000 0.035 0.000 0.995 242 A HN 0.499 nan 8.150 nan 0.000 0.501 243 D N 0.831 121.281 120.400 0.083 0.000 2.525 243 D HA 0.346 4.986 4.640 0.000 0.000 0.235 243 D C 1.366 177.731 176.300 0.109 0.000 1.137 243 D CA 2.100 56.154 54.000 0.089 0.000 0.868 243 D CB 0.646 41.483 40.800 0.062 0.000 1.180 243 D HN 1.101 nan 8.370 nan 0.000 0.465 244 G N 1.817 110.685 108.800 0.113 0.000 2.234 244 G HA2 -0.357 3.603 3.960 0.000 0.000 0.235 244 G HA3 -0.357 3.603 3.960 0.000 0.000 0.235 244 G C 0.874 175.861 174.900 0.145 0.000 0.997 244 G CA 0.229 45.392 45.100 0.104 0.000 0.623 244 G HN 0.471 nan 8.290 nan 0.000 0.514 245 F N 1.584 121.552 119.950 0.029 0.000 2.031 245 F HA 0.193 4.720 4.527 0.000 0.000 0.295 245 F C 2.603 178.425 175.800 0.037 0.000 1.133 245 F CA 2.345 60.363 58.000 0.030 0.000 1.188 245 F CB -0.541 38.471 39.000 0.019 0.000 0.974 245 F HN 0.170 nan 8.300 nan 0.000 0.473 246 L N 0.063 121.289 121.223 0.005 0.000 2.046 246 L HA -0.146 4.194 4.340 0.000 0.000 0.208 246 L C -0.440 176.345 176.870 -0.141 0.000 1.077 246 L CA 1.245 56.037 54.840 -0.080 0.000 0.747 246 L CB -2.237 39.872 42.059 0.084 0.000 0.896 246 L HN 0.133 nan 8.230 nan 0.000 0.432 247 P HA -0.126 nan 4.420 nan 0.000 0.216 247 P C 1.620 178.863 177.300 -0.094 0.000 1.150 247 P CA 1.427 64.465 63.100 -0.104 0.000 0.837 247 P CB -0.058 31.619 31.700 -0.039 0.000 0.786 248 T N -0.505 114.014 114.554 -0.059 0.000 2.777 248 T HA -0.043 4.307 4.350 0.000 0.000 0.266 248 T C 1.754 176.454 174.700 -0.001 0.000 1.040 248 T CA 0.939 63.029 62.100 -0.016 0.000 1.141 248 T CB -0.831 68.042 68.868 0.009 0.000 0.868 248 T HN 0.042 nan 8.240 nan 0.000 0.444 249 L N 0.432 121.604 121.223 -0.085 0.000 2.017 249 L HA -0.072 4.268 4.340 0.000 0.000 0.208 249 L C 2.468 179.420 176.870 0.137 0.000 1.073 249 L CA 0.901 55.762 54.840 0.036 0.000 0.745 249 L CB -0.598 41.446 42.059 -0.025 0.000 0.894 249 L HN 0.227 nan 8.230 nan 0.000 0.432 250 L N 0.432 121.544 121.223 -0.186 0.000 2.012 250 L HA -0.270 4.070 4.340 0.000 0.000 0.210 250 L C 2.058 178.860 176.870 -0.113 0.000 1.073 250 L CA 2.173 56.761 54.840 -0.420 0.000 0.748 250 L CB -0.639 40.948 42.059 -0.786 0.000 0.891 250 L HN 0.237 nan 8.230 nan 0.000 0.431 251 D N -1.610 118.753 120.400 -0.062 0.000 2.116 251 D HA -0.326 4.314 4.640 0.000 0.000 0.193 251 D C 1.920 178.257 176.300 0.061 0.000 0.998 251 D CA 1.796 55.792 54.000 -0.006 0.000 0.836 251 D CB -0.420 40.389 40.800 0.014 0.000 0.951 251 D HN 0.536 nan 8.370 nan 0.000 0.449 252 W N 0.377 121.660 121.300 -0.028 0.000 2.355 252 W HA -0.224 4.436 4.660 0.000 0.000 0.309 252 W C 2.421 178.953 176.519 0.021 0.000 1.206 252 W CA 1.540 58.887 57.345 0.003 0.000 1.284 252 W CB -0.573 28.897 29.460 0.016 0.000 1.145 252 W HN 0.084 nan 8.180 nan 0.000 0.502 253 C N 0.681 120.118 119.300 0.228 0.000 2.413 253 C HA -0.172 4.288 4.460 0.000 0.000 0.276 253 C C 2.745 177.676 174.990 -0.100 0.000 1.248 253 C CA 1.024 60.087 59.018 0.076 0.000 1.742 253 C CB -1.327 26.593 27.740 0.301 0.000 2.017 253 C HN 0.304 nan 8.230 nan 0.000 0.481 254 R N 1.140 121.600 120.500 -0.066 0.000 2.096 254 R HA -0.076 4.264 4.340 0.000 0.000 0.235 254 R C 2.000 178.221 176.300 -0.131 0.000 1.127 254 R CA 1.118 57.169 56.100 -0.081 0.000 0.968 254 R CB -0.452 29.808 30.300 -0.066 0.000 0.861 254 R HN 0.622 nan 8.270 nan 0.000 0.440 255 K N 0.068 120.355 120.400 -0.189 0.000 2.366 255 K HA 0.027 4.347 4.320 0.000 0.000 0.198 255 K C 1.044 177.461 176.600 -0.305 0.000 1.044 255 K CA 0.575 56.733 56.287 -0.214 0.000 0.973 255 K CB 0.172 32.553 32.500 -0.199 0.000 0.767 255 K HN 0.153 nan 8.250 nan 0.000 0.475 256 N N 0.821 119.255 118.700 -0.443 0.000 2.197 256 N HA -0.046 4.695 4.740 0.000 0.000 0.228 256 N C -0.871 174.454 175.510 -0.308 0.000 1.212 256 N CA 0.209 52.956 53.050 -0.506 0.000 0.883 256 N CB 0.916 38.752 38.487 -1.085 0.000 1.107 256 N HN 0.031 nan 8.380 nan 0.000 0.519 257 D N 0.683 120.968 120.400 -0.191 0.000 2.746 257 D HA -0.148 4.493 4.640 0.000 0.000 0.236 257 D C -1.217 175.055 176.300 -0.047 0.000 1.129 257 D CA 0.428 54.379 54.000 -0.082 0.000 0.691 257 D CB -1.103 39.658 40.800 -0.065 0.000 1.077 257 D HN -0.066 nan 8.370 nan 0.000 0.432 258 V N 0.406 120.289 119.914 -0.052 0.000 2.555 258 V HA 0.480 4.600 4.120 0.000 0.000 0.302 258 V C 0.714 176.865 176.094 0.094 0.000 1.038 258 V CA -1.009 61.312 62.300 0.034 0.000 0.887 258 V CB 2.141 34.004 31.823 0.067 0.000 0.991 258 V HN 0.045 nan 8.190 nan 0.000 0.434 259 V N 4.995 124.970 119.914 0.103 0.000 2.470 259 V HA 0.187 4.307 4.120 0.000 0.000 0.276 259 V C -0.215 175.962 176.094 0.139 0.000 1.040 259 V CA -0.034 62.327 62.300 0.102 0.000 1.008 259 V CB 0.642 32.500 31.823 0.058 0.000 0.990 259 V HN 0.679 nan 8.190 nan 0.000 0.477 260 F N 6.951 126.918 119.950 0.028 0.000 2.404 260 F HA 0.568 5.095 4.527 0.000 0.000 0.358 260 F C 0.037 175.844 175.800 0.012 0.000 1.120 260 F CA -0.613 57.410 58.000 0.039 0.000 1.144 260 F CB 0.509 39.529 39.000 0.033 0.000 1.133 260 F HN 0.338 nan 8.300 nan 0.000 0.495 261 I N 6.758 127.143 120.570 -0.310 0.000 2.328 261 I HA 0.381 4.551 4.170 0.000 0.000 0.287 261 I C -0.113 175.820 176.117 -0.306 0.000 1.012 261 I CA -0.829 60.355 61.300 -0.194 0.000 1.195 261 I CB 1.329 39.239 38.000 -0.151 0.000 1.350 261 I HN 0.715 nan 8.210 nan 0.000 0.464 262 A N 4.808 127.569 122.820 -0.098 0.000 2.302 262 A HA 0.208 4.528 4.320 0.000 0.000 0.295 262 A C -0.206 177.378 177.584 0.001 0.000 1.235 262 A CA -0.348 51.675 52.037 -0.023 0.000 0.876 262 A CB 0.141 19.221 19.000 0.132 0.000 1.133 262 A HN 0.676 nan 8.150 nan 0.000 0.533 263 D N 2.725 123.144 120.400 0.031 0.000 2.422 263 D HA 0.128 4.769 4.640 0.000 0.000 0.227 263 D C 0.219 176.582 176.300 0.104 0.000 1.190 263 D CA 0.152 54.205 54.000 0.088 0.000 0.905 263 D CB 0.438 41.355 40.800 0.194 0.000 1.034 263 D HN 0.580 nan 8.370 nan 0.000 0.507 264 E N 2.854 123.120 120.200 0.110 0.000 2.496 264 E HA 0.053 4.403 4.350 0.000 0.000 0.202 264 E C 1.558 178.269 176.600 0.185 0.000 1.021 264 E CA -0.157 56.336 56.400 0.155 0.000 1.015 264 E CB 0.994 30.818 29.700 0.206 0.000 1.102 264 E HN 0.324 nan 8.360 nan 0.000 0.452 265 V N 0.916 120.920 119.914 0.149 0.000 2.282 265 V HA -0.327 3.793 4.120 0.000 0.000 0.249 265 V C 2.413 178.585 176.094 0.131 0.000 1.057 265 V CA 2.204 64.592 62.300 0.146 0.000 1.032 265 V CB -0.237 31.658 31.823 0.121 0.000 0.645 265 V HN 0.348 nan 8.190 nan 0.000 0.447 266 Q N -0.559 119.301 119.800 0.100 0.000 2.259 266 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 266 Q C 2.261 178.286 176.000 0.041 0.000 0.938 266 Q CA 1.456 57.296 55.803 0.061 0.000 0.872 266 Q CB 0.078 28.835 28.738 0.032 0.000 0.971 266 Q HN 0.805 nan 8.270 nan 0.000 0.494 267 T N -2.428 112.156 114.554 0.050 0.000 3.055 267 T HA 0.148 4.498 4.350 0.000 0.000 0.265 267 T C 0.971 175.715 174.700 0.074 0.000 1.111 267 T CA 0.308 62.429 62.100 0.035 0.000 1.118 267 T CB -0.079 68.817 68.868 0.048 0.000 0.909 267 T HN 0.243 nan 8.240 nan 0.000 0.501 268 G N -0.041 108.859 108.800 0.166 0.000 2.616 268 G HA2 0.439 4.399 3.960 0.000 0.000 0.268 268 G HA3 0.439 4.399 3.960 0.000 0.000 0.268 268 G C -0.486 174.426 174.900 0.019 0.000 1.213 268 G CA -1.005 44.193 45.100 0.164 0.000 0.926 268 G HN 0.319 nan 8.290 nan 0.000 0.523 269 F N -1.054 118.601 119.950 -0.492 0.000 2.905 269 F HA -0.155 4.372 4.527 0.000 0.000 0.291 269 F C 1.525 177.172 175.800 -0.255 0.000 1.002 269 F CA 1.366 59.138 58.000 -0.380 0.000 0.978 269 F CB -1.473 37.436 39.000 -0.152 0.000 1.036 269 F HN 1.708 nan 8.300 nan 0.000 0.820 270 A N -1.184 121.483 122.820 -0.255 0.000 3.553 270 A HA -0.401 3.919 4.320 0.000 0.000 0.261 270 A C 1.668 179.212 177.584 -0.067 0.000 1.096 270 A CA 1.886 53.836 52.037 -0.145 0.000 1.308 270 A CB -1.388 17.566 19.000 -0.077 0.000 1.084 270 A HN 0.710 nan 8.150 nan 0.000 0.914 271 R N 1.269 121.741 120.500 -0.047 0.000 2.096 271 R HA -0.083 4.258 4.340 0.000 0.000 0.235 271 R C 1.911 178.202 176.300 -0.015 0.000 1.127 271 R CA 2.971 59.060 56.100 -0.018 0.000 0.968 271 R CB -0.948 29.344 30.300 -0.013 0.000 0.861 271 R HN 1.090 nan 8.270 nan 0.000 0.440 272 T N -3.635 110.923 114.554 0.008 0.000 3.163 272 T HA 0.296 4.646 4.350 0.000 0.000 0.252 272 T C 1.051 175.834 174.700 0.137 0.000 1.056 272 T CA 0.153 62.293 62.100 0.066 0.000 0.947 272 T CB 0.179 69.137 68.868 0.151 0.000 1.016 272 T HN 0.424 nan 8.240 nan 0.000 0.554 273 G N 0.345 109.188 108.800 0.071 0.000 2.136 273 G HA2 0.112 4.072 3.960 0.000 0.000 0.242 273 G HA3 0.112 4.072 3.960 0.000 0.000 0.242 273 G C 0.147 175.099 174.900 0.086 0.000 0.989 273 G CA -0.229 44.916 45.100 0.076 0.000 0.682 273 G HN 1.350 nan 8.290 nan 0.000 0.522 274 A N -1.832 120.981 122.820 -0.011 0.000 2.566 274 A HA 0.853 5.174 4.320 0.000 0.000 0.292 274 A C 0.811 178.256 177.584 -0.232 0.000 1.112 274 A CA 0.404 52.336 52.037 -0.174 0.000 0.707 274 A CB 0.889 19.615 19.000 -0.457 0.000 1.302 274 A HN 0.902 nan 8.150 nan 0.000 0.409 275 M N 0.184 119.612 119.600 -0.286 0.000 2.117 275 M HA 0.178 4.659 4.480 0.000 0.000 0.262 275 M C -0.665 175.064 176.300 -0.951 0.000 1.065 275 M CA 1.900 56.876 55.300 -0.541 0.000 1.114 275 M CB -0.547 31.772 32.600 -0.468 0.000 1.361 275 M HN 0.527 nan 8.290 nan 0.000 0.408 276 F N -1.814 118.015 119.950 -0.202 0.000 2.551 276 F HA 0.559 5.086 4.527 0.000 0.000 0.316 276 F C 0.943 176.646 175.800 -0.161 0.000 1.089 276 F CA -0.679 57.221 58.000 -0.167 0.000 0.915 276 F CB 0.955 39.857 39.000 -0.164 0.000 1.186 276 F HN -0.042 nan 8.300 nan 0.000 0.456 277 A N 0.386 123.274 122.820 0.113 0.000 2.015 277 A HA -0.111 4.209 4.320 0.000 0.000 0.219 277 A C 1.950 179.596 177.584 0.103 0.000 1.163 277 A CA 1.478 53.592 52.037 0.128 0.000 0.646 277 A CB -1.173 17.936 19.000 0.181 0.000 0.806 277 A HN 0.908 nan 8.150 nan 0.000 0.448 278 C N -0.127 119.232 119.300 0.098 0.000 2.403 278 C HA -0.140 4.320 4.460 0.000 0.000 0.282 278 C C 2.470 177.461 174.990 0.002 0.000 1.297 278 C CA 1.269 60.327 59.018 0.066 0.000 1.785 278 C CB -1.365 26.407 27.740 0.054 0.000 1.963 278 C HN 0.678 nan 8.230 nan 0.000 0.507 279 E N -0.587 119.565 120.200 -0.079 0.000 2.204 279 E HA -0.184 4.166 4.350 0.000 0.000 0.195 279 E C 1.814 178.336 176.600 -0.131 0.000 0.990 279 E CA 0.834 57.154 56.400 -0.133 0.000 0.821 279 E CB -0.230 29.352 29.700 -0.198 0.000 0.750 279 E HN 0.751 nan 8.360 nan 0.000 0.477 280 H N 0.799 119.881 119.070 0.021 0.000 2.387 280 H HA -0.060 4.496 4.556 0.000 0.000 0.299 280 H C 1.175 176.512 175.328 0.014 0.000 1.099 280 H CA 1.122 57.178 56.048 0.014 0.000 1.315 280 H CB 0.143 29.914 29.762 0.015 0.000 1.380 280 H HN 0.273 nan 8.280 nan 0.000 0.513 281 E N -0.536 119.736 120.200 0.120 0.000 2.501 281 E HA 0.188 4.538 4.350 0.000 0.000 0.200 281 E C 0.651 177.263 176.600 0.020 0.000 1.016 281 E CA 0.099 56.538 56.400 0.066 0.000 0.921 281 E CB 0.759 30.499 29.700 0.066 0.000 1.034 281 E HN 0.502 nan 8.360 nan 0.000 0.468 282 G N 2.173 110.976 108.800 0.005 0.000 2.249 282 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 282 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 282 G C 0.229 175.105 174.900 -0.039 0.000 1.036 282 G CA -0.159 44.929 45.100 -0.019 0.000 0.824 282 G HN 0.188 nan 8.290 nan 0.000 0.504 283 I N 1.729 122.275 120.570 -0.041 0.000 2.533 283 I HA 0.193 4.363 4.170 0.000 0.000 0.284 283 I C 0.400 176.468 176.117 -0.082 0.000 1.109 283 I CA -0.763 60.485 61.300 -0.087 0.000 1.412 283 I CB 0.731 38.693 38.000 -0.063 0.000 1.396 283 I HN 0.429 nan 8.210 nan 0.000 0.543 284 D N 8.476 128.807 120.400 -0.116 0.000 2.472 284 D HA 0.330 4.971 4.640 0.000 0.000 0.234 284 D C -2.753 173.490 176.300 -0.094 0.000 1.088 284 D CA -1.530 52.417 54.000 -0.088 0.000 0.882 284 D CB 1.602 42.357 40.800 -0.075 0.000 1.037 284 D HN 0.213 nan 8.370 nan 0.000 0.520 285 P HA 0.120 nan 4.420 nan 0.000 0.274 285 P C 0.203 177.547 177.300 0.073 0.000 1.246 285 P CA -0.267 62.907 63.100 0.122 0.000 0.795 285 P CB 1.723 33.588 31.700 0.275 0.000 1.006 286 D N -0.252 120.228 120.400 0.133 0.000 2.137 286 D HA 0.054 4.694 4.640 0.000 0.000 0.202 286 D C 0.708 177.012 176.300 0.007 0.000 0.970 286 D CA 1.400 55.428 54.000 0.047 0.000 0.837 286 D CB 0.132 40.967 40.800 0.058 0.000 0.981 286 D HN 0.302 nan 8.370 nan 0.000 0.475 287 L N 0.312 121.552 121.223 0.028 0.000 2.371 287 L HA 0.548 4.888 4.340 0.000 0.000 0.262 287 L C -0.658 176.204 176.870 -0.014 0.000 1.006 287 L CA -0.837 53.994 54.840 -0.015 0.000 0.818 287 L CB 3.205 45.248 42.059 -0.026 0.000 1.354 287 L HN -0.172 nan 8.230 nan 0.000 0.415 288 I N 1.522 122.060 120.570 -0.053 0.000 2.533 288 I HA 0.511 4.681 4.170 0.000 0.000 0.290 288 I C -1.141 174.947 176.117 -0.048 0.000 1.056 288 I CA -0.672 60.583 61.300 -0.074 0.000 1.057 288 I CB 2.143 40.029 38.000 -0.190 0.000 1.240 288 I HN 0.250 nan 8.210 nan 0.000 0.423 289 V N 5.657 125.567 119.914 -0.006 0.000 2.427 289 V HA 0.611 4.731 4.120 0.000 0.000 0.286 289 V C 0.191 176.339 176.094 0.090 0.000 1.034 289 V CA -0.287 62.038 62.300 0.041 0.000 0.893 289 V CB 1.417 33.264 31.823 0.040 0.000 0.982 289 V HN 0.843 nan 8.190 nan 0.000 0.452 290 T N 1.220 115.857 114.554 0.138 0.000 2.906 290 T HA 0.966 5.316 4.350 0.000 0.000 0.295 290 T C -0.526 174.284 174.700 0.183 0.000 1.075 290 T CA -0.195 62.049 62.100 0.239 0.000 1.005 290 T CB 2.333 71.457 68.868 0.426 0.000 1.136 290 T HN 1.500 nan 8.240 nan 0.000 0.498 294 I N 1.167 121.401 120.570 -0.560 0.000 2.315 294 I HA 0.063 4.233 4.170 0.000 0.000 0.251 294 I C 1.895 177.656 176.117 -0.593 0.000 1.125 294 I CA 2.095 62.736 61.300 -1.098 0.000 1.392 294 I CB 0.239 37.805 38.000 -0.724 0.000 1.065 294 I HN 0.207 nan 8.210 nan 0.000 0.424 295 A N -0.442 122.187 122.820 -0.318 0.000 2.594 295 A HA 0.497 4.817 4.320 0.000 0.000 0.292 295 A C 1.140 178.645 177.584 -0.132 0.000 1.026 295 A CA 0.302 52.220 52.037 -0.198 0.000 0.983 295 A CB -0.093 18.817 19.000 -0.151 0.000 1.233 295 A HN 0.635 nan 8.150 nan 0.000 0.519 296 G N -1.247 107.477 108.800 -0.128 0.000 2.203 296 G HA2 0.102 4.062 3.960 0.000 0.000 0.263 296 G HA3 0.102 4.062 3.960 0.000 0.000 0.263 296 G C 1.527 176.389 174.900 -0.063 0.000 1.012 296 G CA 1.234 46.286 45.100 -0.080 0.000 0.749 296 G HN 2.240 nan 8.290 nan 0.000 0.512 297 G N -2.321 106.438 108.800 -0.069 0.000 2.253 297 G HA2 -0.112 3.849 3.960 0.000 0.000 0.209 297 G HA3 -0.112 3.849 3.960 0.000 0.000 0.209 297 G C 0.309 175.175 174.900 -0.056 0.000 0.997 297 G CA 0.157 45.224 45.100 -0.055 0.000 0.640 297 G HN 1.010 nan 8.290 nan 0.000 0.496 298 L N 1.632 122.816 121.223 -0.066 0.000 2.395 298 L HA 0.411 4.751 4.340 0.000 0.000 0.269 298 L C -1.942 174.891 176.870 -0.062 0.000 1.133 298 L CA -1.227 53.574 54.840 -0.065 0.000 0.812 298 L CB 0.474 42.491 42.059 -0.070 0.000 1.125 298 L HN -0.065 nan 8.230 nan 0.000 0.452 299 P HA 0.333 nan 4.420 nan 0.000 0.274 299 P C -0.869 176.415 177.300 -0.028 0.000 1.291 299 P CA -0.114 62.964 63.100 -0.038 0.000 0.815 299 P CB 0.713 32.387 31.700 -0.044 0.000 0.897 300 L N 3.105 124.311 121.223 -0.028 0.000 2.506 300 L HA 0.719 5.059 4.340 0.000 0.000 0.257 300 L C -0.707 176.157 176.870 -0.009 0.000 0.964 300 L CA -0.175 54.647 54.840 -0.031 0.000 0.836 300 L CB 2.206 44.215 42.059 -0.082 0.000 1.384 300 L HN 0.418 nan 8.230 nan 0.000 0.410 301 S N 2.307 118.022 115.700 0.025 0.000 2.671 301 S HA 1.061 5.531 4.470 0.000 0.000 0.277 301 S C -1.137 173.513 174.600 0.084 0.000 1.165 301 S CA -0.133 58.114 58.200 0.077 0.000 0.822 301 S CB 1.732 65.015 63.200 0.139 0.000 1.150 301 S HN 1.629 nan 8.310 nan 0.000 0.479 302 A N 0.135 123.040 122.820 0.141 0.000 2.612 302 A HA 0.766 5.086 4.320 0.000 0.000 0.293 302 A C -1.629 176.057 177.584 0.171 0.000 1.075 302 A CA -0.708 51.400 52.037 0.119 0.000 0.680 302 A CB 1.315 20.320 19.000 0.009 0.000 1.279 302 A HN 1.378 nan 8.150 nan 0.000 0.411 303 V N 0.909 120.931 119.914 0.180 0.000 2.540 303 V HA 0.771 4.891 4.120 0.000 0.000 0.302 303 V C -0.229 175.888 176.094 0.038 0.000 1.035 303 V CA -0.343 62.024 62.300 0.112 0.000 0.873 303 V CB 1.873 33.786 31.823 0.150 0.000 0.992 303 V HN 0.965 nan 8.190 nan 0.000 0.428 304 T N 2.814 117.359 114.554 -0.015 0.000 2.876 304 T HA 0.864 5.214 4.350 0.000 0.000 0.289 304 T C 0.077 174.743 174.700 -0.057 0.000 1.014 304 T CA -0.353 61.718 62.100 -0.048 0.000 0.986 304 T CB 1.920 70.733 68.868 -0.091 0.000 1.021 304 T HN 1.163 nan 8.240 nan 0.000 0.458 305 G N 1.130 109.899 108.800 -0.053 0.000 2.550 305 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 305 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 305 G C -1.431 173.432 174.900 -0.060 0.000 1.402 305 G CA -1.115 43.950 45.100 -0.058 0.000 0.784 305 G HN 0.670 nan 8.290 nan 0.000 0.482 306 R N 0.109 120.568 120.500 -0.069 0.000 2.537 306 R HA 0.283 4.623 4.340 0.000 0.000 0.281 306 R C 1.630 177.885 176.300 -0.075 0.000 0.988 306 R CA 0.511 56.569 56.100 -0.070 0.000 1.077 306 R CB 0.882 31.134 30.300 -0.080 0.000 0.932 306 R HN 0.643 nan 8.270 nan 0.000 0.409 307 A N 3.930 126.721 122.820 -0.050 0.000 1.908 307 A HA -0.220 4.100 4.320 0.000 0.000 0.218 307 A C 1.847 179.408 177.584 -0.039 0.000 1.181 307 A CA 1.714 53.730 52.037 -0.035 0.000 0.627 307 A CB -0.321 18.669 19.000 -0.016 0.000 0.818 307 A HN 0.887 nan 8.150 nan 0.000 0.445 308 E N 0.412 120.585 120.200 -0.045 0.000 2.204 308 E HA -0.142 4.208 4.350 0.000 0.000 0.194 308 E C 1.846 178.382 176.600 -0.107 0.000 0.989 308 E CA 1.277 57.666 56.400 -0.019 0.000 0.824 308 E CB -0.558 29.157 29.700 0.025 0.000 0.756 308 E HN 0.710 nan 8.360 nan 0.000 0.477 309 I N 0.535 120.926 120.570 -0.299 0.000 2.296 309 I HA -0.161 4.009 4.170 0.000 0.000 0.242 309 I C 2.654 178.660 176.117 -0.185 0.000 1.087 309 I CA 0.683 61.656 61.300 -0.545 0.000 1.393 309 I CB -0.327 37.357 38.000 -0.527 0.000 1.093 309 I HN -0.027 nan 8.210 nan 0.000 0.421 310 M N 0.265 119.799 119.600 -0.110 0.000 2.202 310 M HA -0.217 4.263 4.480 0.000 0.000 0.262 310 M C 1.294 177.588 176.300 -0.010 0.000 1.063 310 M CA 1.674 56.949 55.300 -0.041 0.000 1.097 310 M CB -1.149 31.436 32.600 -0.026 0.000 1.382 310 M HN 0.188 nan 8.290 nan 0.000 0.413 311 D N -0.316 120.083 120.400 -0.002 0.000 2.349 311 D HA 0.040 4.680 4.640 0.000 0.000 0.224 311 D C 1.858 178.185 176.300 0.045 0.000 1.029 311 D CA 0.305 54.319 54.000 0.023 0.000 0.879 311 D CB 0.127 40.944 40.800 0.028 0.000 0.906 311 D HN 0.190 nan 8.370 nan 0.000 0.528 312 S N 0.764 116.501 115.700 0.062 0.000 2.355 312 S HA -0.026 4.444 4.470 0.000 0.000 0.222 312 S C -1.684 172.941 174.600 0.042 0.000 1.031 312 S CA 0.344 58.600 58.200 0.094 0.000 0.993 312 S CB -0.682 62.623 63.200 0.174 0.000 0.859 312 S HN 0.264 nan 8.310 nan 0.000 0.453 313 P HA 0.030 nan 4.420 nan 0.000 0.265 313 P C -0.128 177.095 177.300 -0.130 0.000 1.193 313 P CA 0.231 63.253 63.100 -0.130 0.000 0.765 313 P CB 0.112 31.709 31.700 -0.173 0.000 0.823 314 H N 0.809 119.903 119.070 0.040 0.000 2.836 314 H HA 0.076 4.632 4.556 0.000 0.000 0.368 314 H C -0.025 175.326 175.328 0.039 0.000 1.164 314 H CA -0.661 55.410 56.048 0.038 0.000 1.425 314 H CB -0.259 29.523 29.762 0.033 0.000 1.414 314 H HN 0.077 nan 8.280 nan 0.000 0.614 315 V N 2.262 122.260 119.914 0.140 0.000 2.644 315 V HA -0.155 3.965 4.120 0.000 0.000 0.305 315 V C 0.964 177.137 176.094 0.132 0.000 1.053 315 V CA 1.217 63.571 62.300 0.090 0.000 1.186 315 V CB 0.450 32.317 31.823 0.074 0.000 0.895 315 V HN 1.050 nan 8.190 nan 0.000 0.490 316 S N 2.659 118.405 115.700 0.076 0.000 3.084 316 S HA -0.188 4.282 4.470 0.000 0.000 0.277 316 S C 1.553 176.205 174.600 0.087 0.000 1.295 316 S CA 0.901 59.153 58.200 0.087 0.000 1.170 316 S CB -1.441 61.818 63.200 0.097 0.000 1.412 316 S HN 1.250 nan 8.310 nan 0.000 0.669 317 G N -0.310 108.461 108.800 -0.048 0.000 2.623 317 G HA2 0.367 4.327 3.960 0.000 0.000 0.214 317 G HA3 0.367 4.327 3.960 0.000 0.000 0.214 317 G C 0.261 175.112 174.900 -0.083 0.000 1.138 317 G CA 0.332 45.294 45.100 -0.230 0.000 0.794 317 G HN 0.498 nan 8.290 nan 0.000 0.535 318 L N -0.474 120.749 121.223 0.001 0.000 2.342 318 L HA 0.792 5.132 4.340 0.000 0.000 0.271 318 L C 0.594 177.579 176.870 0.191 0.000 1.008 318 L CA -0.277 54.638 54.840 0.125 0.000 0.818 318 L CB 2.179 44.348 42.059 0.182 0.000 1.296 318 L HN 0.239 nan 8.230 nan 0.000 0.427 319 G N 0.736 109.720 108.800 0.308 0.000 2.491 319 G HA2 0.503 4.464 3.960 0.000 0.000 0.183 319 G HA3 0.503 4.464 3.960 0.000 0.000 0.183 319 G C -0.698 174.389 174.900 0.311 0.000 1.221 319 G CA 0.166 45.437 45.100 0.285 0.000 0.996 319 G HN 1.141 nan 8.290 nan 0.000 0.474 320 G N -2.626 106.304 108.800 0.217 0.000 2.317 320 G HA2 0.496 4.456 3.960 0.000 0.000 0.445 320 G HA3 0.496 4.456 3.960 0.000 0.000 0.445 320 G C 0.441 175.450 174.900 0.182 0.000 1.486 320 G CA 0.643 45.859 45.100 0.194 0.000 0.991 320 G HN 1.343 nan 8.290 nan 0.000 0.660 321 T N 0.247 114.865 114.554 0.107 0.000 2.701 321 T HA -0.060 4.290 4.350 0.000 0.000 0.263 321 T C 1.863 176.743 174.700 0.299 0.000 1.040 321 T CA 2.413 64.573 62.100 0.099 0.000 1.147 321 T CB -0.212 68.568 68.868 -0.147 0.000 0.865 321 T HN 0.451 nan 8.240 nan 0.000 0.426 322 Y N 1.335 121.790 120.300 0.259 0.000 2.517 322 Y HA 0.383 4.933 4.550 0.000 0.000 0.281 322 Y C 1.868 177.935 175.900 0.279 0.000 1.125 322 Y CA -1.175 57.097 58.100 0.288 0.000 1.283 322 Y CB -0.815 37.745 38.460 0.166 0.000 1.042 322 Y HN 0.156 nan 8.280 nan 0.000 0.547 323 G N 0.078 109.116 108.800 0.397 0.000 2.287 323 G HA2 0.292 4.252 3.960 0.000 0.000 0.235 323 G HA3 0.292 4.252 3.960 0.000 0.000 0.235 323 G C 1.028 176.085 174.900 0.262 0.000 1.258 323 G CA 0.344 45.604 45.100 0.266 0.000 0.884 323 G HN 0.693 nan 8.290 nan 0.000 0.518 324 G N 1.374 110.232 108.800 0.096 0.000 2.272 324 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 324 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 324 G C 0.506 175.596 174.900 0.317 0.000 1.067 324 G CA 0.246 45.370 45.100 0.040 0.000 0.902 324 G HN 1.099 nan 8.290 nan 0.000 0.500 325 N N 0.627 119.469 118.700 0.235 0.000 2.356 325 N HA 0.063 4.803 4.740 0.000 0.000 0.252 325 N C -0.179 175.401 175.510 0.115 0.000 1.241 325 N CA -0.336 52.844 53.050 0.218 0.000 0.861 325 N CB 1.151 39.703 38.487 0.109 0.000 1.075 325 N HN 0.165 nan 8.380 nan 0.000 0.461 326 P HA -0.085 nan 4.420 nan 0.000 0.221 326 P C 1.581 178.764 177.300 -0.195 0.000 1.150 326 P CA 1.080 64.051 63.100 -0.215 0.000 0.800 326 P CB 0.299 31.537 31.700 -0.769 0.000 0.787 327 I N 0.242 120.705 120.570 -0.178 0.000 2.202 327 I HA -0.194 3.976 4.170 0.000 0.000 0.242 327 I C 2.638 178.701 176.117 -0.089 0.000 1.091 327 I CA 1.419 62.635 61.300 -0.141 0.000 1.368 327 I CB -0.902 37.025 38.000 -0.122 0.000 1.058 327 I HN -0.098 nan 8.210 nan 0.000 0.410 328 A N -0.033 122.748 122.820 -0.065 0.000 1.902 328 A HA -0.235 4.085 4.320 0.000 0.000 0.217 328 A C 2.449 179.997 177.584 -0.059 0.000 1.181 328 A CA 1.896 53.898 52.037 -0.059 0.000 0.623 328 A CB -1.239 17.734 19.000 -0.046 0.000 0.818 328 A HN 0.547 nan 8.150 nan 0.000 0.443 329 C N -1.127 118.154 119.300 -0.031 0.000 2.432 329 C HA 0.070 4.530 4.460 0.000 0.000 0.277 329 C C 3.329 178.303 174.990 -0.027 0.000 1.249 329 C CA 0.701 59.706 59.018 -0.022 0.000 1.725 329 C CB -1.368 26.408 27.740 0.059 0.000 2.028 329 C HN 0.714 nan 8.230 nan 0.000 0.477 330 A N 0.741 123.539 122.820 -0.036 0.000 1.917 330 A HA -0.058 4.262 4.320 0.000 0.000 0.219 330 A C 2.371 179.929 177.584 -0.044 0.000 1.182 330 A CA 2.359 54.371 52.037 -0.041 0.000 0.633 330 A CB -0.990 17.967 19.000 -0.071 0.000 0.819 330 A HN 0.609 nan 8.150 nan 0.000 0.448 331 A N -0.332 122.453 122.820 -0.057 0.000 1.902 331 A HA 0.137 4.457 4.320 0.000 0.000 0.217 331 A C 2.500 180.042 177.584 -0.070 0.000 1.181 331 A CA 2.203 54.203 52.037 -0.061 0.000 0.623 331 A CB -0.973 17.986 19.000 -0.069 0.000 0.818 331 A HN 1.097 nan 8.150 nan 0.000 0.443 332 A N -0.274 122.496 122.820 -0.083 0.000 1.898 332 A HA 0.013 4.333 4.320 0.000 0.000 0.216 332 A C 2.140 179.695 177.584 -0.049 0.000 1.181 332 A CA 1.391 53.364 52.037 -0.107 0.000 0.620 332 A CB -0.587 18.339 19.000 -0.123 0.000 0.819 332 A HN 0.468 nan 8.150 nan 0.000 0.442 333 L N -0.764 120.446 121.223 -0.022 0.000 2.083 333 L HA -0.190 4.150 4.340 0.000 0.000 0.209 333 L C 3.020 179.893 176.870 0.005 0.000 1.083 333 L CA 1.045 55.889 54.840 0.005 0.000 0.752 333 L CB -0.514 41.551 42.059 0.011 0.000 0.899 333 L HN 0.437 nan 8.230 nan 0.000 0.433 334 A N -0.536 122.277 122.820 -0.011 0.000 1.929 334 A HA -0.142 4.178 4.320 0.000 0.000 0.216 334 A C 2.362 179.942 177.584 -0.007 0.000 1.176 334 A CA 1.958 53.990 52.037 -0.008 0.000 0.628 334 A CB -0.737 18.253 19.000 -0.016 0.000 0.816 334 A HN 0.353 nan 8.150 nan 0.000 0.444 335 T N 0.567 115.107 114.554 -0.023 0.000 2.708 335 T HA -0.128 4.222 4.350 0.000 0.000 0.266 335 T C 1.793 176.508 174.700 0.025 0.000 1.037 335 T CA 1.648 63.734 62.100 -0.023 0.000 1.146 335 T CB -0.432 68.382 68.868 -0.091 0.000 0.865 335 T HN 0.425 nan 8.240 nan 0.000 0.435 336 I N 0.865 121.466 120.570 0.053 0.000 2.163 336 I HA -0.183 3.987 4.170 0.000 0.000 0.243 336 I C 2.760 178.910 176.117 0.055 0.000 1.085 336 I CA 1.452 62.812 61.300 0.099 0.000 1.347 336 I CB -0.354 37.721 38.000 0.125 0.000 1.044 336 I HN 0.333 nan 8.210 nan 0.000 0.408 337 E N 0.454 120.675 120.200 0.035 0.000 2.110 337 E HA -0.216 4.134 4.350 0.000 0.000 0.193 337 E C 2.052 178.663 176.600 0.019 0.000 0.988 337 E CA 1.856 58.270 56.400 0.023 0.000 0.804 337 E CB 0.074 29.784 29.700 0.017 0.000 0.745 337 E HN 0.428 nan 8.360 nan 0.000 0.458 338 T N 1.120 115.685 114.554 0.017 0.000 2.708 338 T HA -0.120 4.230 4.350 0.000 0.000 0.266 338 T C 1.901 176.610 174.700 0.016 0.000 1.037 338 T CA 1.296 63.405 62.100 0.015 0.000 1.146 338 T CB -0.185 68.690 68.868 0.013 0.000 0.865 338 T HN 0.179 nan 8.240 nan 0.000 0.435 339 I N 0.930 121.514 120.570 0.023 0.000 2.163 339 I HA -0.194 3.976 4.170 0.000 0.000 0.243 339 I C 2.647 178.767 176.117 0.006 0.000 1.085 339 I CA 1.514 62.824 61.300 0.017 0.000 1.347 339 I CB -0.348 37.671 38.000 0.031 0.000 1.044 339 I HN 0.345 nan 8.210 nan 0.000 0.408 340 E N 0.375 120.580 120.200 0.010 0.000 2.046 340 E HA -0.176 4.174 4.350 0.000 0.000 0.190 340 E C 2.281 178.883 176.600 0.003 0.000 0.982 340 E CA 1.669 58.071 56.400 0.003 0.000 0.800 340 E CB -0.115 29.590 29.700 0.008 0.000 0.756 340 E HN 0.512 nan 8.360 nan 0.000 0.449 341 S N 0.784 116.488 115.700 0.007 0.000 2.428 341 S HA -0.064 4.406 4.470 0.000 0.000 0.230 341 S C 1.588 176.191 174.600 0.004 0.000 1.014 341 S CA 0.700 58.903 58.200 0.006 0.000 0.957 341 S CB 0.064 63.268 63.200 0.007 0.000 0.784 341 S HN 0.093 nan 8.310 nan 0.000 0.499 342 E N 0.953 121.156 120.200 0.005 0.000 2.481 342 E HA 0.238 4.588 4.350 0.000 0.000 0.198 342 E C 1.095 177.697 176.600 0.002 0.000 1.027 342 E CA 0.445 56.849 56.400 0.005 0.000 0.900 342 E CB 0.033 29.738 29.700 0.009 0.000 0.993 342 E HN 0.668 nan 8.360 nan 0.000 0.482 343 G N 2.335 111.134 108.800 -0.001 0.000 2.314 343 G HA2 -0.282 3.678 3.960 0.000 0.000 0.292 343 G HA3 -0.282 3.678 3.960 0.000 0.000 0.292 343 G C 0.805 175.701 174.900 -0.006 0.000 1.059 343 G CA 0.464 45.562 45.100 -0.005 0.000 0.982 343 G HN 0.318 nan 8.290 nan 0.000 0.505 344 L N -0.833 120.386 121.223 -0.007 0.000 2.217 344 L HA -0.049 4.291 4.340 0.000 0.000 0.211 344 L C 2.873 179.734 176.870 -0.015 0.000 1.107 344 L CA 0.865 55.701 54.840 -0.007 0.000 0.783 344 L CB -0.442 41.616 42.059 -0.002 0.000 0.919 344 L HN 0.334 nan 8.230 nan 0.000 0.442 345 V N 0.568 120.465 119.914 -0.028 0.000 2.287 345 V HA -0.335 3.785 4.120 0.000 0.000 0.248 345 V C 2.833 178.918 176.094 -0.016 0.000 1.053 345 V CA 2.014 64.292 62.300 -0.036 0.000 1.027 345 V CB -0.874 30.914 31.823 -0.058 0.000 0.646 345 V HN 0.503 nan 8.190 nan 0.000 0.447 346 A N 0.159 122.972 122.820 -0.012 0.000 1.908 346 A HA -0.284 4.036 4.320 0.000 0.000 0.218 346 A C 2.290 179.872 177.584 -0.002 0.000 1.181 346 A CA 2.256 54.291 52.037 -0.005 0.000 0.627 346 A CB -0.570 18.427 19.000 -0.005 0.000 0.818 346 A HN 0.463 nan 8.150 nan 0.000 0.445 347 R N 0.273 120.772 120.500 -0.003 0.000 2.091 347 R HA -0.050 4.290 4.340 0.000 0.000 0.238 347 R C 2.123 178.423 176.300 0.000 0.000 1.136 347 R CA 1.943 58.042 56.100 -0.001 0.000 0.959 347 R CB -0.966 29.334 30.300 0.001 0.000 0.856 347 R HN 0.403 nan 8.270 nan 0.000 0.437 348 A N 0.213 123.033 122.820 0.000 0.000 1.940 348 A HA -0.225 4.095 4.320 0.000 0.000 0.219 348 A C 2.092 179.679 177.584 0.004 0.000 1.176 348 A CA 1.702 53.741 52.037 0.003 0.000 0.631 348 A CB -0.506 18.495 19.000 0.002 0.000 0.814 348 A HN 0.558 nan 8.150 nan 0.000 0.446 349 Q N -0.772 119.032 119.800 0.006 0.000 2.079 349 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 349 Q C 2.314 178.312 176.000 -0.003 0.000 0.974 349 Q CA 1.668 57.474 55.803 0.006 0.000 0.840 349 Q CB -0.197 28.548 28.738 0.011 0.000 0.898 349 Q HN 0.785 nan 8.270 nan 0.000 0.430 350 Q N 0.257 120.055 119.800 -0.003 0.000 2.084 350 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 350 Q C 2.038 178.032 176.000 -0.011 0.000 0.978 350 Q CA 1.113 56.912 55.803 -0.007 0.000 0.844 350 Q CB -0.067 28.668 28.738 -0.005 0.000 0.898 350 Q HN 0.423 nan 8.270 nan 0.000 0.426 351 I N 0.586 121.151 120.570 -0.008 0.000 2.315 351 I HA -0.245 3.925 4.170 0.000 0.000 0.248 351 I C 2.476 178.581 176.117 -0.019 0.000 1.117 351 I CA 0.962 62.255 61.300 -0.012 0.000 1.404 351 I CB -0.220 37.781 38.000 0.000 0.000 1.071 351 I HN 0.307 nan 8.210 nan 0.000 0.419 352 E N 1.565 121.757 120.200 -0.014 0.000 2.058 352 E HA -0.322 4.028 4.350 0.000 0.000 0.194 352 E C 2.223 178.805 176.600 -0.030 0.000 0.997 352 E CA 1.612 58.000 56.400 -0.020 0.000 0.801 352 E CB 0.008 29.695 29.700 -0.021 0.000 0.746 352 E HN 0.328 nan 8.360 nan 0.000 0.450 353 K N 0.343 120.727 120.400 -0.026 0.000 2.026 353 K HA -0.154 4.166 4.320 0.000 0.000 0.208 353 K C 2.208 178.785 176.600 -0.038 0.000 1.048 353 K CA 1.506 57.776 56.287 -0.028 0.000 0.929 353 K CB -0.148 32.340 32.500 -0.020 0.000 0.713 353 K HN 0.163 nan 8.250 nan 0.000 0.439 354 I N 0.856 121.402 120.570 -0.041 0.000 2.142 354 I HA -0.325 3.845 4.170 0.000 0.000 0.240 354 I C 2.541 178.609 176.117 -0.082 0.000 1.078 354 I CA 1.393 62.661 61.300 -0.053 0.000 1.343 354 I CB -0.163 37.808 38.000 -0.048 0.000 1.046 354 I HN 0.271 nan 8.210 nan 0.000 0.405 355 M N -0.056 119.487 119.600 -0.096 0.000 2.132 355 M HA -0.198 4.282 4.480 0.000 0.000 0.263 355 M C 2.294 178.517 176.300 -0.129 0.000 1.065 355 M CA 1.775 56.982 55.300 -0.156 0.000 1.122 355 M CB -0.507 31.996 32.600 -0.161 0.000 1.365 355 M HN 0.118 nan 8.290 nan 0.000 0.411 356 K N 0.123 120.477 120.400 -0.077 0.000 2.148 356 K HA -0.131 4.189 4.320 0.000 0.000 0.204 356 K C 1.490 178.056 176.600 -0.056 0.000 1.050 356 K CA 1.074 57.327 56.287 -0.058 0.000 0.942 356 K CB -0.089 32.389 32.500 -0.037 0.000 0.724 356 K HN 0.237 nan 8.250 nan 0.000 0.446 357 D N 0.419 120.787 120.400 -0.055 0.000 2.097 357 D HA -0.113 4.527 4.640 0.000 0.000 0.195 357 D C 2.038 178.305 176.300 -0.057 0.000 0.989 357 D CA 0.976 54.947 54.000 -0.047 0.000 0.827 357 D CB 0.047 40.823 40.800 -0.040 0.000 0.966 357 D HN 0.018 nan 8.370 nan 0.000 0.456 358 R N 0.292 120.745 120.500 -0.078 0.000 2.066 358 R HA 0.012 4.352 4.340 0.000 0.000 0.232 358 R C 2.567 178.813 176.300 -0.089 0.000 1.131 358 R CA 0.467 56.515 56.100 -0.087 0.000 0.955 358 R CB -0.923 29.306 30.300 -0.119 0.000 0.851 358 R HN 0.302 nan 8.270 nan 0.000 0.432 359 L N -0.607 120.549 121.223 -0.112 0.000 2.156 359 L HA -0.011 4.329 4.340 0.000 0.000 0.208 359 L C 2.475 179.313 176.870 -0.053 0.000 1.095 359 L CA 1.181 55.967 54.840 -0.091 0.000 0.770 359 L CB -0.772 41.222 42.059 -0.107 0.000 0.914 359 L HN 0.285 nan 8.230 nan 0.000 0.439 360 G N 0.039 108.811 108.800 -0.048 0.000 2.418 360 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 360 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 360 G C 1.987 176.870 174.900 -0.027 0.000 1.158 360 G CA 1.129 46.210 45.100 -0.033 0.000 0.771 360 G HN 0.377 nan 8.290 nan 0.000 0.545 361 R N 0.030 120.511 120.500 -0.031 0.000 2.092 361 R HA 0.223 4.563 4.340 0.000 0.000 0.231 361 R C 2.426 178.712 176.300 -0.023 0.000 1.119 361 R CA 1.559 57.645 56.100 -0.025 0.000 0.970 361 R CB -1.120 29.165 30.300 -0.026 0.000 0.864 361 R HN 0.401 nan 8.270 nan 0.000 0.440 362 L N 0.865 122.072 121.223 -0.028 0.000 2.056 362 L HA -0.119 4.222 4.340 0.000 0.000 0.207 362 L C 2.696 179.557 176.870 -0.015 0.000 1.078 362 L CA 2.611 57.438 54.840 -0.021 0.000 0.749 362 L CB -0.578 41.467 42.059 -0.023 0.000 0.901 362 L HN 0.617 nan 8.230 nan 0.000 0.433 363 Q N -0.728 119.061 119.800 -0.018 0.000 2.096 363 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 363 Q C 2.105 178.100 176.000 -0.008 0.000 0.982 363 Q CA 1.987 57.781 55.803 -0.015 0.000 0.850 363 Q CB -0.252 28.474 28.738 -0.020 0.000 0.901 363 Q HN 0.622 nan 8.270 nan 0.000 0.422 364 A N 0.275 123.089 122.820 -0.009 0.000 1.978 364 A HA -0.199 4.121 4.320 0.000 0.000 0.220 364 A C 1.917 179.498 177.584 -0.005 0.000 1.170 364 A CA 2.058 54.092 52.037 -0.006 0.000 0.636 364 A CB -0.925 18.071 19.000 -0.007 0.000 0.810 364 A HN 0.668 nan 8.150 nan 0.000 0.448 365 E N -1.075 119.122 120.200 -0.006 0.000 2.474 365 E HA 0.250 4.600 4.350 0.000 0.000 0.195 365 E C -0.067 176.531 176.600 -0.004 0.000 1.039 365 E CA 0.445 56.842 56.400 -0.006 0.000 0.881 365 E CB 0.065 29.761 29.700 -0.007 0.000 0.970 365 E HN 0.476 nan 8.360 nan 0.000 0.486 366 D N 0.022 120.421 120.400 -0.003 0.000 2.452 366 D HA 0.036 4.676 4.640 0.000 0.000 0.226 366 D C -0.752 175.549 176.300 0.002 0.000 1.366 366 D CA -0.150 53.849 54.000 -0.001 0.000 0.986 366 D CB 1.187 41.986 40.800 -0.002 0.000 1.420 366 D HN 0.120 nan 8.370 nan 0.000 0.583 367 D N 2.331 122.735 120.400 0.005 0.000 2.352 367 D HA -0.051 4.589 4.640 0.000 0.000 0.232 367 D C 1.014 177.325 176.300 0.017 0.000 1.055 367 D CA 0.095 54.103 54.000 0.013 0.000 0.891 367 D CB -0.015 40.794 40.800 0.014 0.000 0.897 367 D HN 0.308 nan 8.370 nan 0.000 0.529 368 R N -0.155 120.351 120.500 0.010 0.000 2.299 368 R HA 0.242 4.582 4.340 0.000 0.000 0.197 368 R C 0.451 176.755 176.300 0.007 0.000 0.971 368 R CA 0.158 56.266 56.100 0.012 0.000 1.030 368 R CB 0.200 30.503 30.300 0.006 0.000 0.932 368 R HN 0.259 nan 8.270 nan 0.000 0.477 369 I N 0.793 121.362 120.570 -0.002 0.000 2.281 369 I HA 0.092 4.263 4.170 0.000 0.000 0.293 369 I C 1.342 177.434 176.117 -0.041 0.000 1.085 369 I CA -0.246 61.039 61.300 -0.024 0.000 1.257 369 I CB 1.599 39.586 38.000 -0.021 0.000 1.430 369 I HN 0.148 nan 8.210 nan 0.000 0.489 370 G N 4.338 113.087 108.800 -0.084 0.000 2.396 370 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 370 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 370 G C 0.140 174.809 174.900 -0.386 0.000 1.166 370 G CA 0.548 45.583 45.100 -0.107 0.000 0.793 370 G HN 0.551 nan 8.290 nan 0.000 0.533 371 D N -1.323 118.760 120.400 -0.528 0.000 2.947 371 D HA 0.464 5.104 4.640 0.000 0.000 0.224 371 D C -1.246 174.919 176.300 -0.225 0.000 1.230 371 D CA -0.427 53.291 54.000 -0.470 0.000 0.871 371 D CB 2.340 42.614 40.800 -0.878 0.000 1.671 371 D HN -0.083 nan 8.370 nan 0.000 0.507 372 V N 4.246 124.092 119.914 -0.113 0.000 2.409 372 V HA 0.723 4.843 4.120 0.000 0.000 0.291 372 V C -0.073 176.012 176.094 -0.016 0.000 1.020 372 V CA -0.547 61.727 62.300 -0.043 0.000 0.848 372 V CB 1.386 33.191 31.823 -0.029 0.000 0.990 372 V HN 0.658 nan 8.190 nan 0.000 0.430 373 R N 3.227 123.741 120.500 0.023 0.000 2.734 373 R HA 0.937 5.277 4.340 0.000 0.000 0.271 373 R C -0.145 176.203 176.300 0.079 0.000 1.021 373 R CA -0.313 55.809 56.100 0.037 0.000 0.893 373 R CB 2.096 32.417 30.300 0.035 0.000 1.244 373 R HN 1.264 nan 8.270 nan 0.000 0.464 374 G N 0.509 109.329 108.800 0.034 0.000 2.331 374 G HA2 0.114 4.074 3.960 0.000 0.000 0.402 374 G HA3 0.114 4.074 3.960 0.000 0.000 0.402 374 G C -1.622 173.244 174.900 -0.056 0.000 1.275 374 G CA -0.981 44.120 45.100 0.001 0.000 1.003 374 G HN 0.652 nan 8.290 nan 0.000 0.500 375 R N -0.746 119.697 120.500 -0.095 0.000 2.740 375 R HA 0.658 4.998 4.340 0.000 0.000 0.273 375 R C 0.831 177.088 176.300 -0.071 0.000 0.998 375 R CA 0.105 56.130 56.100 -0.125 0.000 0.900 375 R CB 1.681 31.827 30.300 -0.256 0.000 1.223 375 R HN 2.438 nan 8.270 nan 0.000 0.466 376 G N 1.295 110.069 108.800 -0.044 0.000 2.622 376 G HA2 -0.377 3.583 3.960 0.000 0.000 0.307 376 G HA3 -0.377 3.583 3.960 0.000 0.000 0.307 376 G C 0.199 175.100 174.900 0.001 0.000 1.226 376 G CA 0.326 45.421 45.100 -0.009 0.000 0.997 376 G HN 0.777 nan 8.290 nan 0.000 0.551 377 A N -0.558 122.268 122.820 0.009 0.000 2.797 377 A HA 0.696 5.016 4.320 0.000 0.000 0.287 377 A C 0.668 178.287 177.584 0.058 0.000 1.369 377 A CA 1.043 53.105 52.037 0.040 0.000 0.968 377 A CB -0.257 18.767 19.000 0.039 0.000 1.069 377 A HN 1.032 nan 8.150 nan 0.000 0.571 378 M N 1.530 121.133 119.600 0.006 0.000 2.066 378 M HA 0.424 4.904 4.480 0.000 0.000 0.264 378 M C -2.013 174.317 176.300 0.049 0.000 0.886 378 M CA -0.237 54.996 55.300 -0.110 0.000 0.810 378 M CB 0.228 32.578 32.600 -0.416 0.000 1.451 378 M HN 0.093 nan 8.290 nan 0.000 0.373 379 I N 2.213 123.026 120.570 0.404 0.000 2.608 379 I HA 0.826 4.997 4.170 0.000 0.000 0.295 379 I C -0.367 176.082 176.117 0.554 0.000 1.049 379 I CA -0.582 60.950 61.300 0.388 0.000 1.063 379 I CB 1.701 39.820 38.000 0.198 0.000 1.248 379 I HN 0.634 nan 8.210 nan 0.000 0.424 380 A N 6.859 129.910 122.820 0.385 0.000 2.556 380 A HA 0.933 5.253 4.320 0.000 0.000 0.294 380 A C -0.815 176.848 177.584 0.133 0.000 1.091 380 A CA -0.699 51.451 52.037 0.189 0.000 0.704 380 A CB 2.373 21.322 19.000 -0.086 0.000 1.300 380 A HN 0.740 nan 8.150 nan 0.000 0.406 381 M N 0.290 119.943 119.600 0.088 0.000 2.321 381 M HA 0.717 5.197 4.480 0.000 0.000 0.315 381 M C -0.684 175.582 176.300 -0.057 0.000 1.052 381 M CA -0.283 55.029 55.300 0.019 0.000 0.936 381 M CB 1.796 34.441 32.600 0.075 0.000 1.639 381 M HN 0.714 nan 8.290 nan 0.000 0.433 382 E N 4.000 124.127 120.200 -0.121 0.000 2.146 382 E HA 0.498 4.848 4.350 0.000 0.000 0.282 382 E C -1.626 174.921 176.600 -0.089 0.000 0.989 382 E CA -0.597 55.734 56.400 -0.116 0.000 0.799 382 E CB 1.209 30.796 29.700 -0.188 0.000 1.088 382 E HN 0.825 nan 8.360 nan 0.000 0.397 383 L N 5.467 126.676 121.223 -0.023 0.000 2.289 383 L HA 0.479 4.819 4.340 0.000 0.000 0.285 383 L C -0.109 176.784 176.870 0.037 0.000 1.049 383 L CA -0.828 54.011 54.840 -0.001 0.000 0.804 383 L CB 1.113 43.168 42.059 -0.006 0.000 1.195 383 L HN 0.445 nan 8.230 nan 0.000 0.428 384 V N 0.057 119.997 119.914 0.044 0.000 3.141 384 V HA 0.513 4.633 4.120 0.000 0.000 0.312 384 V C -0.408 175.706 176.094 0.034 0.000 1.157 384 V CA -1.365 60.973 62.300 0.064 0.000 1.041 384 V CB 1.860 33.760 31.823 0.129 0.000 1.071 384 V HN 0.617 nan 8.190 nan 0.000 0.441 385 K N 1.814 122.226 120.400 0.021 0.000 2.401 385 K HA 0.516 4.836 4.320 0.000 0.000 0.278 385 K C 0.567 177.174 176.600 0.012 0.000 1.018 385 K CA 0.429 56.721 56.287 0.007 0.000 0.981 385 K CB 0.926 33.422 32.500 -0.006 0.000 0.933 385 K HN 1.171 nan 8.250 nan 0.000 0.477 386 A N 2.645 125.469 122.820 0.007 0.000 2.547 386 A HA 0.122 4.442 4.320 0.000 0.000 0.269 386 A C 1.322 178.911 177.584 0.008 0.000 1.041 386 A CA 1.044 53.085 52.037 0.008 0.000 0.855 386 A CB -1.310 17.691 19.000 0.002 0.000 0.934 386 A HN 1.013 nan 8.150 nan 0.000 0.521 387 G N 1.990 110.802 108.800 0.020 0.000 2.159 387 G HA2 -0.148 3.812 3.960 0.000 0.000 0.256 387 G HA3 -0.148 3.812 3.960 0.000 0.000 0.256 387 G C 0.568 175.475 174.900 0.012 0.000 0.977 387 G CA 1.182 46.293 45.100 0.018 0.000 0.652 387 G HN 2.310 nan 8.290 nan 0.000 0.531 388 T N -3.772 110.792 114.554 0.016 0.000 2.841 388 T HA 0.687 5.037 4.350 0.000 0.000 0.276 388 T C 1.192 175.893 174.700 0.003 0.000 1.003 388 T CA 0.870 62.959 62.100 -0.018 0.000 0.995 388 T CB 1.582 70.428 68.868 -0.036 0.000 1.260 388 T HN 0.917 nan 8.240 nan 0.000 0.581 389 T N -2.613 111.880 114.554 -0.101 0.000 3.134 389 T HA 0.280 4.630 4.350 0.000 0.000 0.260 389 T C 0.285 174.925 174.700 -0.101 0.000 1.027 389 T CA -0.411 61.590 62.100 -0.164 0.000 0.913 389 T CB -0.377 68.181 68.868 -0.517 0.000 1.046 389 T HN 0.741 nan 8.240 nan 0.000 0.553 390 E N 3.180 123.338 120.200 -0.070 0.000 2.290 390 E HA 0.251 4.601 4.350 0.000 0.000 0.277 390 E C -2.421 174.157 176.600 -0.037 0.000 1.035 390 E CA -2.624 53.725 56.400 -0.084 0.000 0.873 390 E CB 0.822 30.480 29.700 -0.070 0.000 1.029 390 E HN 0.192 nan 8.360 nan 0.000 0.419 391 P HA 0.043 nan 4.420 nan 0.000 0.271 391 P C -0.873 176.438 177.300 0.018 0.000 1.218 391 P CA 0.048 63.152 63.100 0.006 0.000 0.780 391 P CB 0.573 32.278 31.700 0.008 0.000 0.901 392 D N 1.298 121.719 120.400 0.036 0.000 2.404 392 D HA 0.356 4.996 4.640 0.000 0.000 0.267 392 D C 0.855 177.169 176.300 0.024 0.000 1.194 392 D CA -0.653 53.360 54.000 0.022 0.000 0.910 392 D CB 0.554 41.362 40.800 0.013 0.000 1.090 392 D HN 0.209 nan 8.370 nan 0.000 0.511 393 A N 2.815 125.655 122.820 0.033 0.000 2.014 393 A HA -0.094 4.226 4.320 0.000 0.000 0.218 393 A C 1.656 179.242 177.584 0.004 0.000 1.163 393 A CA 0.904 52.957 52.037 0.027 0.000 0.652 393 A CB 0.102 19.130 19.000 0.045 0.000 0.808 393 A HN 0.378 nan 8.150 nan 0.000 0.449 394 D N -0.261 120.140 120.400 0.002 0.000 2.117 394 D HA -0.120 4.520 4.640 0.000 0.000 0.198 394 D C 1.830 178.120 176.300 -0.017 0.000 0.982 394 D CA 1.095 55.090 54.000 -0.007 0.000 0.828 394 D CB -0.355 40.442 40.800 -0.005 0.000 0.967 394 D HN 0.357 nan 8.370 nan 0.000 0.464 395 L N 0.965 122.179 121.223 -0.014 0.000 2.046 395 L HA -0.135 4.205 4.340 0.000 0.000 0.208 395 L C 2.118 178.967 176.870 -0.034 0.000 1.077 395 L CA 1.742 56.570 54.840 -0.021 0.000 0.747 395 L CB -0.981 41.070 42.059 -0.013 0.000 0.896 395 L HN -0.057 nan 8.230 nan 0.000 0.432 396 T N -0.376 114.158 114.554 -0.034 0.000 2.684 396 T HA -0.213 4.137 4.350 0.000 0.000 0.267 396 T C 1.892 176.548 174.700 -0.073 0.000 1.036 396 T CA 1.850 63.917 62.100 -0.055 0.000 1.148 396 T CB -0.178 68.663 68.868 -0.045 0.000 0.863 396 T HN 0.351 nan 8.240 nan 0.000 0.436 397 K N 1.044 121.409 120.400 -0.057 0.000 2.057 397 K HA 0.006 4.326 4.320 0.000 0.000 0.207 397 K C 2.679 179.228 176.600 -0.084 0.000 1.049 397 K CA 1.252 57.500 56.287 -0.064 0.000 0.931 397 K CB -0.303 32.173 32.500 -0.039 0.000 0.714 397 K HN 0.289 nan 8.250 nan 0.000 0.440 398 A N 1.244 124.025 122.820 -0.066 0.000 1.930 398 A HA -0.144 4.176 4.320 0.000 0.000 0.217 398 A C 2.062 179.592 177.584 -0.090 0.000 1.175 398 A CA 1.072 53.069 52.037 -0.066 0.000 0.627 398 A CB -0.449 18.525 19.000 -0.043 0.000 0.815 398 A HN 0.207 nan 8.150 nan 0.000 0.443 399 L N -0.200 120.968 121.223 -0.092 0.000 2.027 399 L HA -0.140 4.200 4.340 0.000 0.000 0.206 399 L C 2.493 179.258 176.870 -0.175 0.000 1.074 399 L CA 1.986 56.766 54.840 -0.100 0.000 0.745 399 L CB -1.044 40.970 42.059 -0.075 0.000 0.898 399 L HN 0.474 nan 8.230 nan 0.000 0.433 400 C N -0.597 118.561 119.300 -0.237 0.000 2.432 400 C HA -0.124 4.336 4.460 0.000 0.000 0.277 400 C C 2.988 177.531 174.990 -0.746 0.000 1.249 400 C CA 0.671 59.419 59.018 -0.451 0.000 1.725 400 C CB -1.568 25.966 27.740 -0.345 0.000 2.028 400 C HN 0.712 nan 8.230 nan 0.000 0.477 401 A N 0.798 123.374 122.820 -0.407 0.000 1.883 401 A HA 0.004 4.324 4.320 0.000 0.000 0.217 401 A C 2.412 179.893 177.584 -0.173 0.000 1.186 401 A CA 2.245 54.127 52.037 -0.257 0.000 0.624 401 A CB -1.313 17.625 19.000 -0.104 0.000 0.822 401 A HN 0.561 nan 8.150 nan 0.000 0.444 402 G N -0.713 108.003 108.800 -0.139 0.000 2.418 402 G HA2 0.028 3.988 3.960 0.000 0.000 0.217 402 G HA3 0.028 3.988 3.960 0.000 0.000 0.217 402 G C 1.749 176.611 174.900 -0.063 0.000 1.158 402 G CA 1.447 46.501 45.100 -0.076 0.000 0.771 402 G HN 0.814 nan 8.290 nan 0.000 0.545 403 A N 0.649 123.403 122.820 -0.110 0.000 1.902 403 A HA -0.088 4.232 4.320 0.000 0.000 0.217 403 A C 2.051 179.663 177.584 0.047 0.000 1.181 403 A CA 1.838 53.848 52.037 -0.045 0.000 0.623 403 A CB -0.821 18.140 19.000 -0.064 0.000 0.818 403 A HN 0.605 nan 8.150 nan 0.000 0.443 404 H N -0.797 118.262 119.070 -0.017 0.000 2.353 404 H HA 0.012 4.568 4.556 0.000 0.000 0.300 404 H C 2.471 177.791 175.328 -0.012 0.000 1.090 404 H CA 0.648 56.685 56.048 -0.018 0.000 1.327 404 H CB -0.021 29.727 29.762 -0.024 0.000 1.383 404 H HN 0.564 nan 8.280 nan 0.000 0.508 405 A N 1.115 123.996 122.820 0.101 0.000 2.019 405 A HA -0.040 4.280 4.320 0.000 0.000 0.219 405 A C 2.266 179.868 177.584 0.030 0.000 1.164 405 A CA 1.308 53.375 52.037 0.049 0.000 0.644 405 A CB -0.473 18.540 19.000 0.021 0.000 0.805 405 A HN 0.454 nan 8.150 nan 0.000 0.449 406 A N -1.637 121.202 122.820 0.031 0.000 2.337 406 A HA 0.454 4.775 4.320 0.000 0.000 0.227 406 A C 1.473 179.074 177.584 0.028 0.000 1.259 406 A CA 0.901 52.950 52.037 0.020 0.000 0.870 406 A CB -0.975 18.034 19.000 0.016 0.000 0.927 406 A HN 1.860 nan 8.150 nan 0.000 0.497 407 G N -1.137 107.687 108.800 0.040 0.000 2.171 407 G HA2 -0.129 3.832 3.960 0.000 0.000 0.238 407 G HA3 -0.129 3.832 3.960 0.000 0.000 0.238 407 G C -0.166 174.763 174.900 0.048 0.000 1.039 407 G CA 0.151 45.272 45.100 0.035 0.000 0.759 407 G HN 0.913 nan 8.290 nan 0.000 0.501 408 V N 1.016 120.975 119.914 0.075 0.000 2.487 408 V HA 0.522 4.642 4.120 0.000 0.000 0.298 408 V C 0.626 176.794 176.094 0.124 0.000 1.028 408 V CA -0.907 61.445 62.300 0.086 0.000 0.860 408 V CB 1.847 33.722 31.823 0.088 0.000 0.991 408 V HN 0.321 nan 8.190 nan 0.000 0.427 409 I N 5.310 125.915 120.570 0.058 0.000 2.363 409 I HA 0.398 4.568 4.170 0.000 0.000 0.292 409 I C -0.249 175.899 176.117 0.051 0.000 1.075 409 I CA 0.124 61.431 61.300 0.011 0.000 1.333 409 I CB 1.135 39.106 38.000 -0.048 0.000 1.415 409 I HN 0.372 nan 8.210 nan 0.000 0.502 410 V N 8.109 128.092 119.914 0.115 0.000 2.888 410 V HA 0.565 4.685 4.120 0.000 0.000 0.309 410 V C -0.784 175.328 176.094 0.031 0.000 1.114 410 V CA -0.514 61.791 62.300 0.008 0.000 0.940 410 V CB 2.464 34.249 31.823 -0.063 0.000 1.021 410 V HN 0.521 nan 8.190 nan 0.000 0.426 411 L N 4.585 125.734 121.223 -0.125 0.000 2.322 411 L HA 0.809 5.149 4.340 0.000 0.000 0.269 411 L C 0.188 176.927 176.870 -0.218 0.000 1.012 411 L CA -0.510 54.259 54.840 -0.119 0.000 0.815 411 L CB 2.262 44.246 42.059 -0.125 0.000 1.295 411 L HN 0.805 nan 8.230 nan 0.000 0.438 412 S N -0.474 115.125 115.700 -0.168 0.000 2.739 412 S HA 0.880 5.350 4.470 0.000 0.000 0.306 412 S C -0.402 174.088 174.600 -0.184 0.000 1.115 412 S CA -0.541 57.540 58.200 -0.197 0.000 0.985 412 S CB 2.024 65.144 63.200 -0.134 0.000 1.133 412 S HN 0.953 nan 8.310 nan 0.000 0.541 413 C N -2.253 116.940 119.300 -0.178 0.000 3.260 413 C HA 0.995 5.455 4.460 0.000 0.000 0.366 413 C C 0.181 175.123 174.990 -0.079 0.000 1.537 413 C CA -0.092 58.848 59.018 -0.131 0.000 1.160 413 C CB 0.254 27.883 27.740 -0.184 0.000 1.760 413 C HN 2.583 nan 8.230 nan 0.000 0.432 414 G N -0.172 108.606 108.800 -0.037 0.000 2.674 414 G HA2 0.306 4.266 3.960 0.000 0.000 0.686 414 G HA3 0.306 4.266 3.960 0.000 0.000 0.686 414 G C -0.059 174.842 174.900 0.003 0.000 1.195 414 G CA 0.210 45.308 45.100 -0.003 0.000 0.776 414 G HN 1.627 nan 8.290 nan 0.000 0.654 415 T N 0.649 115.186 114.554 -0.028 0.000 2.737 415 T HA -0.182 4.168 4.350 0.000 0.000 0.269 415 T C 1.648 176.140 174.700 -0.347 0.000 1.040 415 T CA 2.762 64.743 62.100 -0.198 0.000 1.142 415 T CB -0.212 68.496 68.868 -0.267 0.000 0.861 415 T HN 0.518 nan 8.240 nan 0.000 0.456 416 Y N 0.078 120.459 120.300 0.135 0.000 2.524 416 Y HA 0.458 5.009 4.550 0.000 0.000 0.266 416 Y C 1.730 177.662 175.900 0.053 0.000 1.180 416 Y CA -0.682 57.476 58.100 0.096 0.000 1.244 416 Y CB -0.243 38.287 38.460 0.116 0.000 1.125 416 Y HN 0.261 nan 8.280 nan 0.000 0.524 417 G N 1.767 110.633 108.800 0.111 0.000 2.179 417 G HA2 -0.355 3.606 3.960 0.000 0.000 0.257 417 G HA3 -0.355 3.606 3.960 0.000 0.000 0.257 417 G C 0.467 175.392 174.900 0.042 0.000 1.010 417 G CA 0.634 45.763 45.100 0.049 0.000 0.736 417 G HN 0.536 nan 8.290 nan 0.000 0.513 418 N N -0.923 117.820 118.700 0.071 0.000 2.351 418 N HA 0.280 5.020 4.740 0.000 0.000 0.254 418 N C -0.319 175.195 175.510 0.006 0.000 1.241 418 N CA 0.069 53.149 53.050 0.050 0.000 0.883 418 N CB 0.804 39.353 38.487 0.104 0.000 1.202 418 N HN 0.268 nan 8.380 nan 0.000 0.512 419 V N 1.061 120.948 119.914 -0.046 0.000 2.409 419 V HA 0.380 4.500 4.120 0.000 0.000 0.291 419 V C -0.090 175.881 176.094 -0.205 0.000 1.020 419 V CA -0.882 61.350 62.300 -0.115 0.000 0.848 419 V CB 1.925 33.668 31.823 -0.134 0.000 0.990 419 V HN -0.041 nan 8.190 nan 0.000 0.430 420 V N 6.731 126.512 119.914 -0.222 0.000 2.383 420 V HA 0.493 4.613 4.120 0.000 0.000 0.275 420 V C 0.373 176.144 176.094 -0.538 0.000 1.036 420 V CA -0.560 61.526 62.300 -0.356 0.000 0.889 420 V CB 1.180 32.827 31.823 -0.293 0.000 0.985 420 V HN 1.009 nan 8.190 nan 0.000 0.459 421 R N 3.632 123.705 120.500 -0.712 0.000 2.732 421 R HA 0.778 5.118 4.340 0.000 0.000 0.278 421 R C -1.640 174.195 176.300 -0.773 0.000 0.976 421 R CA -0.667 54.959 56.100 -0.790 0.000 0.963 421 R CB 1.441 31.024 30.300 -1.194 0.000 1.150 421 R HN 0.374 nan 8.270 nan 0.000 0.478 422 F N 2.062 122.001 119.950 -0.018 0.000 2.445 422 F HA 0.406 4.934 4.527 0.000 0.000 0.348 422 F C -0.280 175.630 175.800 0.183 0.000 1.125 422 F CA -0.792 57.251 58.000 0.071 0.000 0.983 422 F CB 1.837 40.870 39.000 0.054 0.000 1.198 422 F HN 0.277 nan 8.300 nan 0.000 0.436 423 L N 5.728 127.101 121.223 0.251 0.000 2.839 423 L HA 0.307 4.647 4.340 0.000 0.000 0.259 423 L C -2.395 174.551 176.870 0.128 0.000 1.369 423 L CA -1.725 53.233 54.840 0.198 0.000 0.845 423 L CB 0.625 42.790 42.059 0.176 0.000 1.181 423 L HN 0.256 nan 8.230 nan 0.000 0.529 424 P HA 0.132 nan 4.420 nan 0.000 0.269 424 P C -2.537 174.795 177.300 0.052 0.000 1.215 424 P CA -1.089 62.062 63.100 0.085 0.000 0.780 424 P CB -0.147 31.602 31.700 0.081 0.000 0.898 425 P HA 0.129 nan 4.420 nan 0.000 0.272 425 P C 0.911 178.220 177.300 0.014 0.000 1.223 425 P CA -0.078 63.029 63.100 0.012 0.000 0.784 425 P CB 0.810 32.505 31.700 -0.008 0.000 0.923 426 L N 1.381 122.610 121.223 0.011 0.000 2.551 426 L HA -0.092 4.248 4.340 0.000 0.000 0.228 426 L C 2.112 178.987 176.870 0.009 0.000 1.153 426 L CA 1.145 55.991 54.840 0.010 0.000 0.851 426 L CB -0.751 41.313 42.059 0.008 0.000 0.959 426 L HN 0.450 nan 8.230 nan 0.000 0.451 427 S N -0.743 114.961 115.700 0.006 0.000 2.562 427 S HA 0.049 4.519 4.470 0.000 0.000 0.221 427 S C 0.809 175.413 174.600 0.007 0.000 0.975 427 S CA -0.315 57.890 58.200 0.008 0.000 0.918 427 S CB -0.283 62.917 63.200 -0.000 0.000 0.772 427 S HN 0.299 nan 8.310 nan 0.000 0.531 428 I N 2.541 123.115 120.570 0.006 0.000 2.692 428 I HA 0.402 4.572 4.170 0.000 0.000 0.284 428 I C 0.931 177.054 176.117 0.010 0.000 1.159 428 I CA -0.225 61.080 61.300 0.008 0.000 1.423 428 I CB 0.542 38.550 38.000 0.014 0.000 1.380 428 I HN 0.285 nan 8.210 nan 0.000 0.580 429 G N 4.300 113.106 108.800 0.011 0.000 2.537 429 G HA2 0.076 4.037 3.960 0.000 0.000 0.273 429 G HA3 0.076 4.037 3.960 0.000 0.000 0.273 429 G C 0.349 175.252 174.900 0.005 0.000 1.189 429 G CA -0.327 44.778 45.100 0.009 0.000 0.881 429 G HN 0.737 nan 8.290 nan 0.000 0.535 430 D N 0.188 120.588 120.400 0.001 0.000 2.117 430 D HA -0.099 4.541 4.640 0.000 0.000 0.197 430 D C 1.867 178.164 176.300 -0.004 0.000 0.987 430 D CA 1.098 55.095 54.000 -0.005 0.000 0.829 430 D CB 0.081 40.877 40.800 -0.007 0.000 0.961 430 D HN 0.360 nan 8.370 nan 0.000 0.460 431 D N 0.117 120.517 120.400 0.000 0.000 2.097 431 D HA -0.086 4.554 4.640 0.000 0.000 0.195 431 D C 2.303 178.606 176.300 0.005 0.000 0.989 431 D CA 0.426 54.427 54.000 0.002 0.000 0.827 431 D CB -0.349 40.454 40.800 0.005 0.000 0.966 431 D HN 0.213 nan 8.370 nan 0.000 0.456 432 L N 0.142 121.370 121.223 0.009 0.000 2.141 432 L HA -0.117 4.224 4.340 0.000 0.000 0.209 432 L C 2.317 179.196 176.870 0.014 0.000 1.094 432 L CA 0.267 55.116 54.840 0.015 0.000 0.763 432 L CB -0.169 41.901 42.059 0.018 0.000 0.908 432 L HN 0.081 nan 8.230 nan 0.000 0.437 433 L N 0.059 121.286 121.223 0.007 0.000 2.017 433 L HA -0.210 4.130 4.340 0.000 0.000 0.208 433 L C 2.225 179.085 176.870 -0.017 0.000 1.073 433 L CA 1.821 56.661 54.840 0.000 0.000 0.745 433 L CB -0.802 41.252 42.059 -0.009 0.000 0.894 433 L HN 0.242 nan 8.230 nan 0.000 0.432 434 N N -0.246 118.442 118.700 -0.020 0.000 2.166 434 N HA -0.232 4.508 4.740 0.000 0.000 0.186 434 N C 1.798 177.299 175.510 -0.015 0.000 1.019 434 N CA 1.471 54.505 53.050 -0.028 0.000 0.856 434 N CB -0.052 38.421 38.487 -0.024 0.000 0.993 434 N HN 0.586 nan 8.380 nan 0.000 0.426 435 E N 0.372 120.571 120.200 -0.001 0.000 2.077 435 E HA -0.108 4.242 4.350 0.000 0.000 0.193 435 E C 1.976 178.588 176.600 0.019 0.000 0.989 435 E CA 1.175 57.580 56.400 0.009 0.000 0.800 435 E CB -0.236 29.474 29.700 0.016 0.000 0.746 435 E HN 0.313 nan 8.360 nan 0.000 0.452 436 G N 1.293 110.110 108.800 0.029 0.000 2.446 436 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 436 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 436 G C 1.573 176.511 174.900 0.063 0.000 1.168 436 G CA 0.921 46.056 45.100 0.058 0.000 0.771 436 G HN 0.222 nan 8.290 nan 0.000 0.551 437 L N 0.372 121.600 121.223 0.009 0.000 2.083 437 L HA -0.054 4.286 4.340 0.000 0.000 0.209 437 L C 2.512 179.378 176.870 -0.007 0.000 1.083 437 L CA 1.046 55.866 54.840 -0.034 0.000 0.752 437 L CB -0.382 41.597 42.059 -0.133 0.000 0.899 437 L HN 0.077 nan 8.230 nan 0.000 0.433 438 D N -0.191 120.206 120.400 -0.004 0.000 2.123 438 D HA -0.158 4.482 4.640 0.000 0.000 0.196 438 D C 2.344 178.652 176.300 0.013 0.000 0.992 438 D CA 1.164 55.164 54.000 0.000 0.000 0.833 438 D CB -0.235 40.566 40.800 0.001 0.000 0.954 438 D HN 0.078 nan 8.370 nan 0.000 0.455 439 V N 1.187 121.116 119.914 0.025 0.000 2.295 439 V HA -0.209 3.911 4.120 0.000 0.000 0.246 439 V C 2.563 178.676 176.094 0.032 0.000 1.049 439 V CA 0.999 63.315 62.300 0.028 0.000 1.024 439 V CB -0.326 31.519 31.823 0.036 0.000 0.648 439 V HN 0.243 nan 8.190 nan 0.000 0.447 440 L N -0.159 121.099 121.223 0.057 0.000 2.042 440 L HA -0.194 4.146 4.340 0.000 0.000 0.210 440 L C 2.555 179.449 176.870 0.040 0.000 1.076 440 L CA 2.031 56.912 54.840 0.068 0.000 0.749 440 L CB -1.306 40.848 42.059 0.159 0.000 0.893 440 L HN 0.493 nan 8.230 nan 0.000 0.432 441 E N -0.272 119.944 120.200 0.027 0.000 2.058 441 E HA -0.247 4.103 4.350 0.000 0.000 0.194 441 E C 1.999 178.602 176.600 0.006 0.000 0.997 441 E CA 1.388 57.794 56.400 0.011 0.000 0.801 441 E CB 0.006 29.705 29.700 -0.001 0.000 0.746 441 E HN 0.553 nan 8.360 nan 0.000 0.450 442 E N 0.201 120.404 120.200 0.006 0.000 2.058 442 E HA -0.181 4.169 4.350 0.000 0.000 0.194 442 E C 2.211 178.811 176.600 -0.001 0.000 0.997 442 E CA 1.314 57.715 56.400 0.002 0.000 0.801 442 E CB -0.005 29.696 29.700 0.003 0.000 0.746 442 E HN 0.061 nan 8.360 nan 0.000 0.450 443 V N 1.291 121.204 119.914 -0.001 0.000 2.343 443 V HA -0.237 3.883 4.120 0.000 0.000 0.247 443 V C 2.281 178.369 176.094 -0.011 0.000 1.051 443 V CA 1.430 63.724 62.300 -0.010 0.000 1.036 443 V CB -0.397 31.415 31.823 -0.020 0.000 0.654 443 V HN 0.235 nan 8.190 nan 0.000 0.451 444 L N 0.154 121.374 121.223 -0.005 0.000 2.083 444 L HA -0.107 4.233 4.340 0.000 0.000 0.209 444 L C 2.529 179.396 176.870 -0.005 0.000 1.083 444 L CA 1.829 56.666 54.840 -0.005 0.000 0.752 444 L CB -0.664 41.396 42.059 0.003 0.000 0.899 444 L HN 0.165 nan 8.230 nan 0.000 0.433 445 R N -0.361 120.136 120.500 -0.004 0.000 2.115 445 R HA 0.038 4.379 4.340 0.000 0.000 0.230 445 R C 1.103 177.399 176.300 -0.006 0.000 1.111 445 R CA 0.745 56.843 56.100 -0.004 0.000 0.976 445 R CB -0.473 29.825 30.300 -0.004 0.000 0.870 445 R HN 0.526 nan 8.270 nan 0.000 0.445 446 G N 0.000 108.796 108.800 -0.007 0.000 5.446 446 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 446 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 446 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 446 G HN 0.000 nan 8.290 nan 0.000 0.925