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 3blw_1_J DATA FIRST_RESID 4 DATA SEQUENCE KQPSIGRYTG KPNPSTGKYT VSFIEGDGIG PEISKSVKKI FSAANVPIEW DATA SEQUENCE ESCDVSPIFV NGLTTIPDPA VQSITKNLVA LKGPLATPXX XXHRSLNLTL DATA SEQUENCE RKTFGLFANV RPAKSIEGFK TTYENVDLVL IRENTEGEYS GIEHIVCPGV DATA SEQUENCE VQSIKLITRD ASERVIRYAF EYARAIGRPR VIVVHKSTIQ RLADGLFVNV DATA SEQUENCE AKELSKEYPD LTLETELIDN SVLKVVTNPS AYTDAVSVCP NLYGDILSDL DATA SEQUENCE NSGLSAGSLG LTPSANIGHK ISIFEAVHGS APDIAGQDKA NPTALLLSSV DATA SEQUENCE MMLNHMGLTN HADQIQNAVL STIASGPENR TGDLAGTATT SSFTEAVIKR DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.011 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.506 32.500 0.010 0.000 1.064 5 Q N 1.807 121.607 119.800 -0.000 0.000 2.354 5 Q HA 0.357 4.696 4.340 -0.001 0.000 0.244 5 Q C -2.329 173.683 176.000 0.021 0.000 0.969 5 Q CA -1.951 53.854 55.803 0.003 0.000 0.885 5 Q CB 0.142 28.895 28.738 0.025 0.000 1.241 5 Q HN 0.216 nan 8.270 nan 0.000 0.461 6 P HA -0.061 nan 4.420 nan 0.000 0.260 6 P C 0.409 177.767 177.300 0.096 0.000 1.185 6 P CA 0.379 63.467 63.100 -0.021 0.000 0.763 6 P CB 0.554 32.094 31.700 -0.266 0.000 0.776 7 S N 4.267 120.035 115.700 0.114 0.000 2.407 7 S HA -0.180 4.290 4.470 -0.001 0.000 0.235 7 S C 1.727 176.456 174.600 0.215 0.000 1.036 7 S CA 1.007 59.297 58.200 0.150 0.000 1.013 7 S CB -0.599 62.689 63.200 0.145 0.000 0.820 7 S HN 0.301 nan 8.310 nan 0.000 0.476 8 I N 1.127 121.860 120.570 0.271 0.000 2.202 8 I HA -0.023 4.146 4.170 -0.001 0.000 0.242 8 I C 2.125 178.487 176.117 0.408 0.000 1.091 8 I CA 1.663 63.184 61.300 0.368 0.000 1.368 8 I CB -1.383 36.892 38.000 0.458 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.535 110.608 108.800 0.456 0.000 3.936 9 G HA2 0.077 4.036 3.960 -0.001 0.000 0.296 9 G HA3 0.077 4.036 3.960 -0.001 0.000 0.296 9 G C 0.312 175.466 174.900 0.423 0.000 1.121 9 G CA -0.384 44.953 45.100 0.396 0.000 0.899 9 G HN 0.014 nan 8.290 nan 0.000 0.542 10 R N 0.645 121.325 120.500 0.300 0.000 2.504 10 R HA -0.058 4.282 4.340 -0.001 0.000 0.291 10 R C -0.345 176.063 176.300 0.180 0.000 0.974 10 R CA -0.294 55.920 56.100 0.190 0.000 1.077 10 R CB 0.030 30.415 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.684 121.906 120.300 -0.129 0.000 2.526 11 Y HA -0.055 4.494 4.550 -0.001 0.000 0.330 11 Y C 0.183 176.076 175.900 -0.012 0.000 1.156 11 Y CA 0.261 58.296 58.100 -0.108 0.000 1.419 11 Y CB 0.819 39.102 38.460 -0.295 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.127 121.487 114.554 -0.324 0.000 3.151 12 T HA 0.186 4.536 4.350 -0.001 0.000 0.332 12 T C 1.056 175.322 174.700 -0.722 0.000 1.245 12 T CA 0.035 61.917 62.100 -0.364 0.000 1.019 12 T CB 0.307 69.100 68.868 -0.125 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.503 110.861 108.800 -0.736 0.000 2.509 13 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.180 13 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.180 13 G C 0.386 175.246 174.900 -0.066 0.000 1.446 13 G CA 0.510 45.330 45.100 -0.466 0.000 0.888 13 G HN 0.815 nan 8.290 nan 0.000 0.536 14 K N -0.277 120.140 120.400 0.028 0.000 5.946 14 K HA -0.115 4.204 4.320 -0.001 0.000 0.541 14 K C -2.841 173.665 176.600 -0.158 0.000 1.298 14 K CA 0.419 56.669 56.287 -0.061 0.000 1.487 14 K CB -1.421 31.050 32.500 -0.048 0.000 1.783 14 K HN 0.244 nan 8.250 nan 0.000 0.380 15 P HA 0.066 nan 4.420 nan 0.000 0.271 15 P C -0.297 176.848 177.300 -0.258 0.000 1.216 15 P CA -0.272 62.447 63.100 -0.635 0.000 0.776 15 P CB 0.476 31.695 31.700 -0.802 0.000 0.881 16 N N 4.948 123.552 118.700 -0.160 0.000 2.394 16 N HA -0.051 4.689 4.740 -0.001 0.000 0.282 16 N C -1.496 173.961 175.510 -0.088 0.000 1.351 16 N CA -1.015 51.986 53.050 -0.082 0.000 0.936 16 N CB -0.268 38.193 38.487 -0.043 0.000 1.274 16 N HN 0.197 nan 8.380 nan 0.000 0.489 17 P HA -0.235 nan 4.420 nan 0.000 0.218 17 P C 1.250 178.518 177.300 -0.052 0.000 1.150 17 P CA 1.478 64.538 63.100 -0.065 0.000 0.841 17 P CB 0.066 31.738 31.700 -0.046 0.000 0.784 18 S N -2.395 113.281 115.700 -0.041 0.000 2.406 18 S HA -0.033 4.436 4.470 -0.001 0.000 0.228 18 S C 0.904 175.482 174.600 -0.037 0.000 1.020 18 S CA 0.939 59.120 58.200 -0.031 0.000 0.965 18 S CB -1.141 62.047 63.200 -0.020 0.000 0.798 18 S HN 0.112 nan 8.310 nan 0.000 0.488 19 T N -0.035 114.490 114.554 -0.048 0.000 2.940 19 T HA 0.652 5.001 4.350 -0.001 0.000 0.288 19 T C 1.212 175.864 174.700 -0.080 0.000 1.033 19 T CA -0.357 61.711 62.100 -0.053 0.000 1.033 19 T CB 1.443 70.283 68.868 -0.048 0.000 1.079 19 T HN 0.183 nan 8.240 nan 0.000 0.496 20 G N 0.621 109.376 108.800 -0.076 0.000 2.535 20 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.218 20 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.218 20 G C 0.403 175.213 174.900 -0.149 0.000 1.122 20 G CA 0.458 45.499 45.100 -0.098 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.549 21 K N -0.675 119.646 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.782 4.320 -0.001 0.000 0.255 21 K C -0.976 175.527 176.600 -0.162 0.000 0.988 21 K CA -0.700 55.515 56.287 -0.120 0.000 0.915 21 K CB 1.062 33.513 32.500 -0.082 0.000 1.043 21 K HN 0.139 nan 8.250 nan 0.000 0.457 22 Y N 0.338 120.604 120.300 -0.055 0.000 2.335 22 Y HA 0.137 4.687 4.550 -0.001 0.000 0.323 22 Y C 0.614 176.495 175.900 -0.032 0.000 1.224 22 Y CA -0.385 57.712 58.100 -0.006 0.000 1.241 22 Y CB 1.350 39.835 38.460 0.041 0.000 1.235 22 Y HN 0.491 nan 8.280 nan 0.000 0.492 23 T N 0.516 115.192 114.554 0.204 0.000 2.795 23 T HA 0.658 5.008 4.350 -0.001 0.000 0.282 23 T C -0.778 174.019 174.700 0.161 0.000 0.980 23 T CA -0.783 61.395 62.100 0.130 0.000 1.012 23 T CB 0.955 69.892 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.625 122.634 119.914 0.158 0.000 2.577 24 V HA 0.391 4.510 4.120 -0.001 0.000 0.303 24 V C 0.125 176.436 176.094 0.361 0.000 1.042 24 V CA -0.958 61.490 62.300 0.247 0.000 0.872 24 V CB 2.178 34.187 31.823 0.311 0.000 0.998 24 V HN 1.080 nan 8.190 nan 0.000 0.423 25 S N 3.559 119.396 115.700 0.228 0.000 2.564 25 S HA 0.366 4.836 4.470 -0.001 0.000 0.278 25 S C 0.311 175.021 174.600 0.183 0.000 1.333 25 S CA -0.086 58.230 58.200 0.192 0.000 1.048 25 S CB 0.956 64.201 63.200 0.075 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.197 122.167 119.950 0.035 0.000 2.293 26 F HA 0.416 4.942 4.527 -0.001 0.000 0.272 26 F C 0.524 176.257 175.800 -0.113 0.000 1.053 26 F CA -0.037 57.892 58.000 -0.118 0.000 1.152 26 F CB 0.072 38.925 39.000 -0.245 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.546 122.207 120.570 0.152 0.000 6.907 27 I HA -0.278 3.892 4.170 -0.001 0.000 0.126 27 I C 0.752 176.944 176.117 0.125 0.000 1.831 27 I CA 0.246 61.586 61.300 0.067 0.000 2.040 27 I CB -1.209 36.764 38.000 -0.045 0.000 3.562 27 I HN 0.407 nan 8.210 nan 0.000 0.170 28 E N 2.687 123.057 120.200 0.284 0.000 2.171 28 E HA -0.057 4.292 4.350 -0.001 0.000 0.197 28 E C 1.549 178.211 176.600 0.103 0.000 0.997 28 E CA 1.110 57.668 56.400 0.263 0.000 0.810 28 E CB 0.032 29.785 29.700 0.087 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.916 110.748 108.800 0.054 0.000 2.796 29 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.226 29 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.226 29 G C -0.797 174.117 174.900 0.024 0.000 1.381 29 G CA -0.067 45.047 45.100 0.022 0.000 0.867 29 G HN 0.281 nan 8.290 nan 0.000 0.552 30 D N -0.483 119.927 120.400 0.017 0.000 2.506 30 D HA 0.796 5.436 4.640 -0.001 0.000 0.254 30 D C 1.225 177.534 176.300 0.015 0.000 1.089 30 D CA 0.805 54.814 54.000 0.015 0.000 1.050 30 D CB 0.704 41.511 40.800 0.013 0.000 1.221 30 D HN 2.039 nan 8.370 nan 0.000 0.589 31 G N 0.310 109.116 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.265 31 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.265 31 G C 0.877 175.779 174.900 0.004 0.000 1.150 31 G CA 0.268 45.372 45.100 0.007 0.000 0.959 31 G HN 1.184 nan 8.290 nan 0.000 0.556 32 I N 0.617 121.189 120.570 0.003 0.000 3.334 32 I HA 0.349 4.518 4.170 -0.001 0.000 0.282 32 I C 2.204 178.330 176.117 0.015 0.000 1.313 32 I CA 1.448 62.744 61.300 -0.006 0.000 1.396 32 I CB -0.820 37.158 38.000 -0.035 0.000 1.054 32 I HN 0.714 nan 8.210 nan 0.000 0.495 33 G N 2.630 111.448 108.800 0.030 0.000 2.514 33 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 33 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 33 G C -0.426 174.494 174.900 0.034 0.000 1.198 33 G CA 1.185 46.311 45.100 0.043 0.000 0.780 33 G HN 0.382 nan 8.290 nan 0.000 0.565 34 P HA -0.137 nan 4.420 nan 0.000 0.214 34 P C 1.812 179.092 177.300 -0.033 0.000 1.169 34 P CA 1.974 65.061 63.100 -0.021 0.000 0.908 34 P CB -0.212 31.475 31.700 -0.021 0.000 0.791 35 E N -0.507 119.681 120.200 -0.020 0.000 2.051 35 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 35 E C 2.232 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.883 57.271 56.400 -0.020 0.000 0.799 35 E CB -1.222 28.468 29.700 -0.017 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.321 121.892 120.570 0.002 0.000 2.423 36 I HA -0.246 3.923 4.170 -0.001 0.000 0.254 36 I C 1.879 178.017 176.117 0.035 0.000 1.151 36 I CA 0.855 62.167 61.300 0.021 0.000 1.421 36 I CB 0.071 38.094 38.000 0.039 0.000 1.079 36 I HN 0.077 nan 8.210 nan 0.000 0.431 37 S N 0.815 116.529 115.700 0.023 0.000 2.336 37 S HA -0.180 4.289 4.470 -0.001 0.000 0.216 37 S C 1.803 176.293 174.600 -0.185 0.000 1.032 37 S CA 1.570 59.781 58.200 0.019 0.000 0.973 37 S CB -0.107 63.089 63.200 -0.006 0.000 0.888 37 S HN 0.476 nan 8.310 nan 0.000 0.455 38 K N 1.449 121.729 120.400 -0.199 0.000 2.283 38 K HA 0.039 4.358 4.320 -0.001 0.000 0.202 38 K C 2.016 178.574 176.600 -0.070 0.000 1.048 38 K CA 1.502 57.676 56.287 -0.189 0.000 0.948 38 K CB -0.374 32.045 32.500 -0.136 0.000 0.742 38 K HN 0.191 nan 8.250 nan 0.000 0.458 39 S N 0.314 116.002 115.700 -0.021 0.000 2.374 39 S HA -0.128 4.342 4.470 -0.001 0.000 0.227 39 S C 1.822 176.465 174.600 0.071 0.000 1.037 39 S CA 1.533 59.759 58.200 0.044 0.000 1.024 39 S CB -0.326 62.916 63.200 0.068 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.327 121.260 119.914 0.031 0.000 2.488 40 V HA -0.031 4.089 4.120 -0.001 0.000 0.246 40 V C 2.483 178.618 176.094 0.068 0.000 1.046 40 V CA 1.702 64.027 62.300 0.042 0.000 1.053 40 V CB -0.637 31.151 31.823 -0.058 0.000 0.679 40 V HN 0.420 nan 8.190 nan 0.000 0.458 41 K N 0.293 120.665 120.400 -0.046 0.000 2.063 41 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 41 K C 2.270 179.028 176.600 0.263 0.000 1.048 41 K CA 1.467 57.833 56.287 0.133 0.000 0.928 41 K CB -0.194 32.247 32.500 -0.098 0.000 0.713 41 K HN 0.412 nan 8.250 nan 0.000 0.442 42 K N 0.729 121.220 120.400 0.151 0.000 1.985 42 K HA -0.108 4.212 4.320 -0.001 0.000 0.210 42 K C 2.154 178.870 176.600 0.192 0.000 1.047 42 K CA 1.404 57.779 56.287 0.147 0.000 0.932 42 K CB -0.321 32.233 32.500 0.090 0.000 0.716 42 K HN 0.136 nan 8.250 nan 0.000 0.439 43 I N 0.434 121.132 120.570 0.212 0.000 2.315 43 I HA -0.287 3.883 4.170 -0.001 0.000 0.251 43 I C 2.248 178.555 176.117 0.316 0.000 1.125 43 I CA 1.286 62.725 61.300 0.231 0.000 1.392 43 I CB -0.306 37.840 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.891 120.945 119.950 0.173 0.000 2.128 44 F HA -0.203 4.323 4.527 -0.001 0.000 0.295 44 F C 2.985 178.859 175.800 0.124 0.000 1.100 44 F CA 1.537 59.650 58.000 0.188 0.000 1.260 44 F CB -0.869 38.340 39.000 0.349 0.000 1.009 44 F HN 0.069 nan 8.300 nan 0.000 0.476 45 S N 0.427 116.312 115.700 0.309 0.000 2.369 45 S HA -0.304 4.166 4.470 -0.001 0.000 0.225 45 S C 2.384 177.046 174.600 0.103 0.000 1.043 45 S CA 1.860 60.160 58.200 0.165 0.000 1.074 45 S CB -0.941 62.349 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.646 124.528 122.820 0.104 0.000 1.917 46 A HA 0.131 4.450 4.320 -0.001 0.000 0.219 46 A C 2.421 180.035 177.584 0.050 0.000 1.182 46 A CA 2.135 54.212 52.037 0.066 0.000 0.633 46 A CB -1.447 17.590 19.000 0.062 0.000 0.819 46 A HN 1.168 nan 8.150 nan 0.000 0.448 47 A N -1.226 121.624 122.820 0.051 0.000 2.238 47 A HA 0.226 4.545 4.320 -0.001 0.000 0.208 47 A C 0.635 178.275 177.584 0.093 0.000 1.177 47 A CA 0.578 52.642 52.037 0.045 0.000 0.804 47 A CB -0.426 18.588 19.000 0.023 0.000 0.823 47 A HN 0.591 nan 8.150 nan 0.000 0.482 48 N N -1.089 117.648 118.700 0.062 0.000 2.758 48 N HA -0.129 4.611 4.740 -0.001 0.000 0.248 48 N C -0.013 175.504 175.510 0.013 0.000 1.076 48 N CA 1.029 54.116 53.050 0.061 0.000 0.696 48 N CB -2.513 36.027 38.487 0.087 0.000 0.979 48 N HN 0.846 nan 8.380 nan 0.000 0.550 49 V N -2.250 117.583 119.914 -0.135 0.000 2.521 49 V HA 0.335 4.454 4.120 -0.001 0.000 0.286 49 V C -1.396 174.553 176.094 -0.242 0.000 1.034 49 V CA -1.314 60.742 62.300 -0.407 0.000 1.045 49 V CB 0.809 32.344 31.823 -0.480 0.000 0.974 49 V HN -0.062 nan 8.190 nan 0.000 0.480 50 P HA 0.291 nan 4.420 nan 0.000 0.271 50 P C -0.419 176.874 177.300 -0.012 0.000 1.601 50 P CA 0.780 63.844 63.100 -0.061 0.000 0.856 50 P CB -0.533 31.208 31.700 0.069 0.000 1.820 51 I N 0.869 121.354 120.570 -0.142 0.000 2.534 51 I HA 0.209 4.378 4.170 -0.001 0.000 0.288 51 I C 0.215 176.057 176.117 -0.457 0.000 1.077 51 I CA -0.881 60.259 61.300 -0.267 0.000 1.051 51 I CB 2.669 40.439 38.000 -0.385 0.000 1.234 51 I HN 0.013 nan 8.210 nan 0.000 0.425 52 E N 5.315 125.298 120.200 -0.361 0.000 2.191 52 E HA 0.363 4.713 4.350 -0.001 0.000 0.274 52 E C -1.813 174.621 176.600 -0.277 0.000 0.948 52 E CA -0.796 55.414 56.400 -0.316 0.000 0.802 52 E CB 1.487 31.123 29.700 -0.107 0.000 1.137 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.898 123.243 121.300 0.074 0.000 2.331 53 W HA 0.211 4.871 4.660 -0.001 0.000 0.306 53 W C 0.338 176.896 176.519 0.066 0.000 1.162 53 W CA -0.657 56.737 57.345 0.082 0.000 1.232 53 W CB 1.131 30.603 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.217 123.631 120.200 0.357 0.000 2.490 54 E HA 0.124 4.473 4.350 -0.001 0.000 0.232 54 E C 0.098 176.825 176.600 0.212 0.000 1.091 54 E CA -0.326 56.207 56.400 0.222 0.000 1.050 54 E CB 0.174 29.974 29.700 0.166 0.000 1.342 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 S N 1.661 117.476 115.700 0.192 0.000 2.549 55 S HA 0.157 4.626 4.470 -0.001 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.511 57.787 58.200 0.164 0.000 1.062 55 S CB 0.091 63.338 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.435 120.802 119.300 0.112 0.000 3.080 56 C HA 0.832 5.291 4.460 -0.001 0.000 0.307 56 C C -0.854 174.180 174.990 0.074 0.000 1.311 56 C CA -1.030 58.040 59.018 0.087 0.000 1.533 56 C CB 0.909 28.703 27.740 0.089 0.000 1.970 56 C HN 0.877 nan 8.230 nan 0.000 0.467 57 D N 0.272 120.711 120.400 0.064 0.000 2.344 57 D HA 0.518 5.158 4.640 -0.001 0.000 0.239 57 D C 0.603 176.936 176.300 0.055 0.000 1.064 57 D CA -0.614 53.418 54.000 0.054 0.000 0.829 57 D CB 1.760 42.588 40.800 0.047 0.000 1.129 57 D HN 0.682 nan 8.370 nan 0.000 0.506 58 V N 1.062 121.006 119.914 0.050 0.000 3.514 58 V HA 0.270 4.389 4.120 -0.001 0.000 0.301 58 V C 0.742 176.855 176.094 0.032 0.000 1.346 58 V CA -0.572 61.757 62.300 0.048 0.000 1.156 58 V CB -0.648 31.205 31.823 0.050 0.000 1.029 58 V HN 0.402 nan 8.190 nan 0.000 0.428 59 S N 3.615 119.338 115.700 0.038 0.000 2.596 59 S HA 0.202 4.671 4.470 -0.001 0.000 0.298 59 S C -2.044 172.584 174.600 0.046 0.000 1.255 59 S CA 0.017 58.245 58.200 0.046 0.000 1.083 59 S CB 0.312 63.544 63.200 0.052 0.000 0.837 59 S HN 0.472 nan 8.310 nan 0.000 0.499 60 P HA 0.317 nan 4.420 nan 0.000 0.279 60 P C -0.132 177.205 177.300 0.061 0.000 1.239 60 P CA -0.422 62.665 63.100 -0.022 0.000 0.789 60 P CB 0.475 32.096 31.700 -0.131 0.000 0.933 61 I N 1.110 121.678 120.570 -0.003 0.000 3.562 61 I HA 0.307 4.476 4.170 -0.001 0.000 0.285 61 I C 0.366 176.504 176.117 0.035 0.000 1.211 61 I CA -0.352 61.012 61.300 0.106 0.000 0.887 61 I CB 0.291 38.319 38.000 0.046 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.955 120.905 119.950 -0.001 0.000 2.566 62 F HA 0.261 4.787 4.527 -0.001 0.000 0.352 62 F C -0.364 175.430 175.800 -0.008 0.000 1.534 62 F CA -0.458 57.540 58.000 -0.003 0.000 1.097 62 F CB 0.971 39.968 39.000 -0.004 0.000 1.488 62 F HN -0.055 nan 8.300 nan 0.000 0.562 63 V N 3.035 122.991 119.914 0.070 0.000 2.434 63 V HA -0.046 4.074 4.120 -0.001 0.000 0.281 63 V C 0.440 176.554 176.094 0.034 0.000 1.005 63 V CA 0.421 62.745 62.300 0.041 0.000 1.089 63 V CB -0.420 31.406 31.823 0.005 0.000 0.978 63 V HN 0.755 nan 8.190 nan 0.000 0.474 64 N N 4.455 123.182 118.700 0.045 0.000 2.780 64 N HA -0.208 4.531 4.740 -0.001 0.000 0.247 64 N C 1.212 176.753 175.510 0.051 0.000 1.076 64 N CA 1.122 54.193 53.050 0.035 0.000 0.688 64 N CB -1.313 37.183 38.487 0.016 0.000 0.957 64 N HN 1.282 nan 8.380 nan 0.000 0.551 65 G N -0.553 108.303 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.252 65 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.252 65 G C 0.213 175.214 174.900 0.169 0.000 1.025 65 G CA 0.840 46.015 45.100 0.124 0.000 0.638 65 G HN 0.587 nan 8.290 nan 0.000 0.544 66 L N 3.113 124.380 121.223 0.074 0.000 2.313 66 L HA 0.569 4.909 4.340 -0.001 0.000 0.282 66 L C 1.015 177.807 176.870 -0.130 0.000 1.092 66 L CA 0.782 55.626 54.840 0.006 0.000 0.831 66 L CB 0.280 42.333 42.059 -0.011 0.000 1.159 66 L HN 0.491 nan 8.230 nan 0.000 0.442 67 T N 2.633 117.009 114.554 -0.298 0.000 2.829 67 T HA 0.214 4.563 4.350 -0.001 0.000 0.293 67 T C 0.333 174.808 174.700 -0.376 0.000 0.970 67 T CA -0.226 61.471 62.100 -0.670 0.000 1.168 67 T CB -0.032 68.352 68.868 -0.807 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.238 118.592 114.554 -0.332 0.000 2.949 68 T HA 0.612 4.961 4.350 -0.001 0.000 0.287 68 T C -0.193 174.402 174.700 -0.175 0.000 1.034 68 T CA -0.737 61.243 62.100 -0.200 0.000 1.018 68 T CB 1.227 70.019 68.868 -0.127 0.000 1.135 68 T HN 0.857 nan 8.240 nan 0.000 0.532 69 I N 1.666 122.153 120.570 -0.139 0.000 2.377 69 I HA 0.526 4.695 4.170 -0.001 0.000 0.293 69 I C -2.734 173.355 176.117 -0.046 0.000 0.987 69 I CA -2.463 58.783 61.300 -0.089 0.000 1.185 69 I CB 1.131 39.076 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.002 nan 4.420 nan 0.000 0.264 70 P C -0.244 177.074 177.300 0.030 0.000 1.173 70 P CA 0.376 63.487 63.100 0.019 0.000 0.761 70 P CB 0.510 32.233 31.700 0.037 0.000 0.794 71 D N 3.879 124.296 120.400 0.029 0.000 2.097 71 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 71 D C -0.635 175.701 176.300 0.060 0.000 0.989 71 D CA 1.713 55.736 54.000 0.039 0.000 0.827 71 D CB -1.612 39.206 40.800 0.031 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.456 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 1.093 178.444 177.300 0.085 0.000 1.165 72 P CA 2.480 65.619 63.100 0.065 0.000 0.922 72 P CB -0.126 31.608 31.700 0.057 0.000 0.794 73 A N -1.274 121.603 122.820 0.096 0.000 1.929 73 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 73 A C 2.342 180.048 177.584 0.203 0.000 1.176 73 A CA 1.539 53.654 52.037 0.130 0.000 0.628 73 A CB -1.541 17.535 19.000 0.127 0.000 0.816 73 A HN 0.031 nan 8.150 nan 0.000 0.444 74 V N 0.507 120.540 119.914 0.199 0.000 2.237 74 V HA -0.296 3.823 4.120 -0.001 0.000 0.245 74 V C 2.769 179.004 176.094 0.235 0.000 1.046 74 V CA 2.112 64.573 62.300 0.268 0.000 1.007 74 V CB -0.900 30.982 31.823 0.099 0.000 0.638 74 V HN 0.594 nan 8.190 nan 0.000 0.445 75 Q N 0.069 119.955 119.800 0.143 0.000 2.077 75 Q HA -0.244 4.095 4.340 -0.001 0.000 0.206 75 Q C 2.516 178.585 176.000 0.115 0.000 0.989 75 Q CA 2.256 58.128 55.803 0.115 0.000 0.853 75 Q CB -1.106 27.682 28.738 0.083 0.000 0.907 75 Q HN 0.646 nan 8.270 nan 0.000 0.418 76 S N 0.528 116.294 115.700 0.110 0.000 2.353 76 S HA -0.134 4.335 4.470 -0.001 0.000 0.222 76 S C 2.031 176.680 174.600 0.081 0.000 1.035 76 S CA 1.130 59.388 58.200 0.096 0.000 1.025 76 S CB -0.208 63.049 63.200 0.095 0.000 0.902 76 S HN 0.370 nan 8.310 nan 0.000 0.440 77 I N 0.986 121.594 120.570 0.063 0.000 2.439 77 I HA -0.092 4.078 4.170 -0.001 0.000 0.251 77 I C 2.390 178.487 176.117 -0.034 0.000 1.139 77 I CA 1.346 62.600 61.300 -0.076 0.000 1.438 77 I CB -0.633 37.143 38.000 -0.373 0.000 1.085 77 I HN 0.382 nan 8.210 nan 0.000 0.427 78 T N 0.427 115.052 114.554 0.118 0.000 2.904 78 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 78 T C 1.807 176.575 174.700 0.115 0.000 1.059 78 T CA 0.904 63.096 62.100 0.155 0.000 1.137 78 T CB -0.054 68.939 68.868 0.208 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.782 122.244 120.400 0.104 0.000 1.969 79 K HA -0.066 4.253 4.320 -0.001 0.000 0.220 79 K C 0.243 176.910 176.600 0.112 0.000 1.040 79 K CA 0.957 57.301 56.287 0.097 0.000 0.981 79 K CB -0.267 32.285 32.500 0.088 0.000 0.746 79 K HN 0.250 nan 8.250 nan 0.000 0.444 80 N N 2.710 121.482 118.700 0.120 0.000 2.440 80 N HA -0.057 4.683 4.740 -0.001 0.000 0.265 80 N C 0.393 176.007 175.510 0.174 0.000 1.239 80 N CA 0.324 53.474 53.050 0.167 0.000 0.909 80 N CB 0.568 39.148 38.487 0.156 0.000 1.066 80 N HN 0.293 nan 8.380 nan 0.000 0.474 81 L N 1.365 122.758 121.223 0.283 0.000 2.693 81 L HA 0.105 4.444 4.340 -0.001 0.000 0.242 81 L C -0.006 176.993 176.870 0.215 0.000 1.157 81 L CA 0.093 55.094 54.840 0.269 0.000 0.929 81 L CB -0.150 42.121 42.059 0.353 0.000 1.103 81 L HN 0.259 nan 8.230 nan 0.000 0.430 82 V N -0.874 119.116 119.914 0.126 0.000 3.048 82 V HA 0.780 4.899 4.120 -0.001 0.000 0.303 82 V C -0.878 175.234 176.094 0.031 0.000 1.214 82 V CA -0.671 61.669 62.300 0.066 0.000 0.984 82 V CB 2.247 34.062 31.823 -0.013 0.000 1.054 82 V HN 0.097 nan 8.190 nan 0.000 0.430 83 A N 3.134 125.963 122.820 0.014 0.000 2.587 83 A HA 0.961 5.280 4.320 -0.001 0.000 0.293 83 A C -1.902 175.655 177.584 -0.045 0.000 1.087 83 A CA -0.555 51.460 52.037 -0.036 0.000 0.692 83 A CB 1.953 20.869 19.000 -0.140 0.000 1.291 83 A HN 1.265 nan 8.150 nan 0.000 0.407 84 L N 1.528 122.622 121.223 -0.215 0.000 2.454 84 L HA 0.506 4.845 4.340 -0.001 0.000 0.258 84 L C -0.180 176.328 176.870 -0.602 0.000 1.025 84 L CA -0.217 54.399 54.840 -0.373 0.000 0.901 84 L CB 0.728 42.466 42.059 -0.534 0.000 1.210 84 L HN 0.709 nan 8.230 nan 0.000 0.457 85 K N 2.644 122.826 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.164 4.320 -0.001 0.000 0.272 85 K C 0.213 176.648 176.600 -0.276 0.000 1.001 85 K CA -0.454 55.644 56.287 -0.315 0.000 0.915 85 K CB 1.621 34.011 32.500 -0.184 0.000 1.047 85 K HN 0.458 nan 8.250 nan 0.000 0.458 86 G N 1.903 110.576 108.800 -0.212 0.000 2.543 86 G HA2 0.427 4.387 3.960 -0.001 0.000 0.267 86 G HA3 0.427 4.387 3.960 -0.001 0.000 0.267 86 G C -2.539 172.299 174.900 -0.103 0.000 1.406 86 G CA -1.508 43.514 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.469 nan 4.420 nan 0.000 0.284 87 P C -1.050 176.239 177.300 -0.018 0.000 1.253 87 P CA -0.372 62.699 63.100 -0.047 0.000 0.800 87 P CB 1.337 33.054 31.700 0.028 0.000 0.961 88 L N 0.080 121.290 121.223 -0.022 0.000 2.350 88 L HA 0.910 5.249 4.340 -0.001 0.000 0.260 88 L C 0.328 177.195 176.870 -0.005 0.000 1.015 88 L CA -1.546 53.289 54.840 -0.008 0.000 0.821 88 L CB 0.105 42.158 42.059 -0.009 0.000 1.370 88 L HN 0.313 nan 8.230 nan 0.000 0.416 89 A N -0.276 122.546 122.820 0.004 0.000 2.311 89 A HA 0.642 4.961 4.320 -0.001 0.000 0.272 89 A C 0.228 177.814 177.584 0.003 0.000 1.438 89 A CA 0.059 52.099 52.037 0.005 0.000 0.819 89 A CB -0.293 18.713 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.152 116.710 114.554 0.007 0.000 3.332 90 T HA 0.459 4.809 4.350 -0.001 0.000 0.385 90 T C -2.022 172.693 174.700 0.024 0.000 1.695 90 T CA -0.566 61.538 62.100 0.007 0.000 1.397 90 T CB -0.192 68.675 68.868 -0.002 0.000 1.100 90 T HN 0.561 nan 8.240 nan 0.000 0.669 97 R N 1.367 121.832 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.281 4.340 -0.001 0.000 0.293 97 R C -1.373 174.872 176.300 -0.091 0.000 0.724 97 R CA 0.606 56.658 56.100 -0.080 0.000 0.919 97 R CB -1.153 29.107 30.300 -0.066 0.000 1.493 97 R HN 0.341 nan 8.270 nan 0.000 0.391 98 S N 3.183 118.829 115.700 -0.091 0.000 4.039 98 S HA -0.185 4.284 4.470 -0.001 0.000 0.484 98 S C 1.403 175.960 174.600 -0.073 0.000 1.094 98 S CA 0.738 58.892 58.200 -0.077 0.000 0.867 98 S CB 0.130 63.284 63.200 -0.077 0.000 0.695 98 S HN 0.597 nan 8.310 nan 0.000 0.468 99 L N 5.736 126.924 121.223 -0.060 0.000 2.046 99 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 99 L C 1.909 178.747 176.870 -0.053 0.000 1.077 99 L CA 2.262 57.067 54.840 -0.059 0.000 0.747 99 L CB -0.883 41.155 42.059 -0.035 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.696 117.975 118.700 -0.048 0.000 2.309 100 N HA -0.147 4.593 4.740 -0.001 0.000 0.182 100 N C 1.730 177.213 175.510 -0.044 0.000 1.018 100 N CA 1.118 54.141 53.050 -0.045 0.000 0.876 100 N CB -0.361 38.095 38.487 -0.051 0.000 0.972 100 N HN 0.343 nan 8.380 nan 0.000 0.434 101 L N 0.854 122.046 121.223 -0.051 0.000 2.068 101 L HA -0.042 4.297 4.340 -0.001 0.000 0.204 101 L C 1.329 178.165 176.870 -0.056 0.000 1.076 101 L CA 1.700 56.511 54.840 -0.048 0.000 0.753 101 L CB -1.353 40.674 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.659 112.849 114.554 -0.077 0.000 3.113 102 T HA -0.108 4.241 4.350 -0.001 0.000 0.263 102 T C 1.825 176.459 174.700 -0.110 0.000 1.143 102 T CA 0.375 62.414 62.100 -0.103 0.000 1.090 102 T CB -0.233 68.556 68.868 -0.132 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.030 122.217 121.223 -0.060 0.000 2.131 103 L HA 0.274 4.614 4.340 -0.001 0.000 0.206 103 L C 2.615 179.515 176.870 0.050 0.000 1.087 103 L CA 1.277 56.120 54.840 0.005 0.000 0.767 103 L CB -0.491 41.594 42.059 0.044 0.000 0.917 103 L HN 0.135 nan 8.230 nan 0.000 0.441 104 R N -0.911 119.594 120.500 0.008 0.000 2.090 104 R HA -0.079 4.260 4.340 -0.001 0.000 0.228 104 R C 2.144 178.449 176.300 0.009 0.000 1.110 104 R CA 0.904 57.014 56.100 0.018 0.000 0.973 104 R CB -0.175 30.117 30.300 -0.014 0.000 0.869 104 R HN 0.260 nan 8.270 nan 0.000 0.440 105 K N 0.179 120.558 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 105 K C 1.962 178.508 176.600 -0.091 0.000 1.050 105 K CA 1.722 57.983 56.287 -0.044 0.000 0.942 105 K CB 0.059 32.527 32.500 -0.053 0.000 0.724 105 K HN 0.275 nan 8.250 nan 0.000 0.446 106 T N -2.512 111.917 114.554 -0.209 0.000 3.100 106 T HA 0.043 4.392 4.350 -0.001 0.000 0.253 106 T C 1.157 175.549 174.700 -0.514 0.000 1.118 106 T CA 0.386 62.249 62.100 -0.394 0.000 1.058 106 T CB -0.052 68.459 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.820 120.768 119.950 -0.004 0.000 2.729 107 F HA 0.473 4.999 4.527 -0.001 0.000 0.315 107 F C 1.674 177.486 175.800 0.021 0.000 1.102 107 F CA -0.550 57.452 58.000 0.003 0.000 1.204 107 F CB 0.718 39.703 39.000 -0.025 0.000 1.052 107 F HN 0.286 nan 8.300 nan 0.000 0.551 108 G N 2.211 111.113 108.800 0.170 0.000 2.249 108 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.273 108 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.273 108 G C 0.026 175.027 174.900 0.168 0.000 1.036 108 G CA -0.156 45.055 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.486 120.773 121.223 0.059 0.000 2.367 109 L HA 0.565 4.904 4.340 -0.001 0.000 0.275 109 L C 1.413 178.241 176.870 -0.071 0.000 1.129 109 L CA -0.404 54.360 54.840 -0.127 0.000 0.839 109 L CB 0.367 42.335 42.059 -0.152 0.000 1.133 109 L HN 0.326 nan 8.230 nan 0.000 0.453 110 F N 0.315 120.174 119.950 -0.150 0.000 2.915 110 F HA 0.655 5.182 4.527 -0.001 0.000 0.347 110 F C 0.194 175.887 175.800 -0.178 0.000 1.104 110 F CA -0.768 57.151 58.000 -0.135 0.000 1.126 110 F CB 0.151 39.084 39.000 -0.112 0.000 1.145 110 F HN 0.260 nan 8.300 nan 0.000 0.541 111 A N 1.303 123.832 122.820 -0.485 0.000 2.375 111 A HA 0.601 4.920 4.320 -0.001 0.000 0.295 111 A C -1.526 175.800 177.584 -0.430 0.000 1.066 111 A CA -0.562 51.248 52.037 -0.377 0.000 0.722 111 A CB 0.597 19.285 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.471 120.002 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.218 4.740 -0.001 0.000 0.264 112 N C -0.867 174.487 175.510 -0.260 0.000 1.031 112 N CA 0.035 52.924 53.050 -0.268 0.000 0.951 112 N CB 1.197 39.572 38.487 -0.187 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.797 124.537 119.914 -0.291 0.000 2.350 113 V HA 0.512 4.631 4.120 -0.001 0.000 0.276 113 V C 0.158 176.152 176.094 -0.166 0.000 1.028 113 V CA -0.668 61.476 62.300 -0.259 0.000 0.860 113 V CB 0.877 32.504 31.823 -0.328 0.000 0.990 113 V HN 0.488 nan 8.190 nan 0.000 0.453 114 R N 5.360 125.783 120.500 -0.128 0.000 2.468 114 R HA 0.471 4.811 4.340 -0.001 0.000 0.302 114 R C -3.020 173.257 176.300 -0.040 0.000 1.041 114 R CA -1.702 54.352 56.100 -0.076 0.000 0.899 114 R CB 2.699 32.952 30.300 -0.078 0.000 1.167 114 R HN 0.427 nan 8.270 nan 0.000 0.483 115 P HA 0.463 nan 4.420 nan 0.000 0.296 115 P C -1.368 175.948 177.300 0.027 0.000 1.301 115 P CA -0.781 62.339 63.100 0.034 0.000 0.862 115 P CB 1.920 33.665 31.700 0.076 0.000 1.046 116 A N 2.416 125.253 122.820 0.029 0.000 2.457 116 A HA 0.582 4.902 4.320 -0.001 0.000 0.283 116 A C -0.612 177.000 177.584 0.047 0.000 1.166 116 A CA -0.570 51.486 52.037 0.030 0.000 0.740 116 A CB 0.685 19.689 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.702 122.140 120.400 0.063 0.000 2.316 117 K HA 0.585 4.905 4.320 -0.001 0.000 0.251 117 K C -0.209 176.444 176.600 0.088 0.000 0.934 117 K CA -0.471 55.859 56.287 0.073 0.000 0.802 117 K CB 1.591 34.136 32.500 0.075 0.000 1.171 117 K HN 0.626 nan 8.250 nan 0.000 0.426 118 S N 2.786 118.542 115.700 0.094 0.000 2.558 118 S HA 0.050 4.520 4.470 -0.001 0.000 0.291 118 S C 0.156 174.830 174.600 0.122 0.000 1.306 118 S CA -0.200 58.068 58.200 0.114 0.000 1.056 118 S CB 0.169 63.428 63.200 0.098 0.000 0.836 118 S HN 0.335 nan 8.310 nan 0.000 0.504 119 I N 2.937 123.607 120.570 0.166 0.000 2.359 119 I HA 0.217 4.386 4.170 -0.001 0.000 0.294 119 I C 0.669 176.885 176.117 0.165 0.000 0.987 119 I CA -0.698 60.702 61.300 0.167 0.000 1.225 119 I CB 1.160 39.275 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.206 124.482 120.200 0.127 0.000 2.415 120 E HA 0.204 4.554 4.350 -0.001 0.000 0.260 120 E C 1.021 177.701 176.600 0.133 0.000 1.016 120 E CA 0.570 57.035 56.400 0.108 0.000 0.924 120 E CB 0.566 30.317 29.700 0.084 0.000 0.961 120 E HN 0.894 nan 8.360 nan 0.000 0.459 121 G N 3.570 112.444 108.800 0.122 0.000 2.141 121 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.242 121 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.242 121 G C -0.217 174.810 174.900 0.212 0.000 0.982 121 G CA 0.109 45.288 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.097 121.071 119.950 0.040 0.000 2.500 122 F HA 0.745 5.271 4.527 -0.001 0.000 0.349 122 F C -0.145 175.674 175.800 0.033 0.000 1.127 122 F CA -2.040 55.980 58.000 0.035 0.000 0.998 122 F CB 1.500 40.521 39.000 0.036 0.000 1.237 122 F HN -0.082 nan 8.300 nan 0.000 0.439 123 K N 4.110 124.240 120.400 -0.450 0.000 2.285 123 K HA 0.393 4.712 4.320 -0.001 0.000 0.286 123 K C -0.024 176.239 176.600 -0.562 0.000 1.072 123 K CA -0.036 56.028 56.287 -0.370 0.000 0.913 123 K CB 0.540 32.919 32.500 -0.203 0.000 1.067 123 K HN 0.741 nan 8.250 nan 0.000 0.479 124 T N -0.671 113.667 114.554 -0.359 0.000 2.927 124 T HA 0.279 4.628 4.350 -0.001 0.000 0.286 124 T C 0.991 175.621 174.700 -0.117 0.000 1.040 124 T CA -0.619 61.342 62.100 -0.230 0.000 1.010 124 T CB 1.228 70.043 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.261 114.237 114.554 -0.093 0.000 2.867 125 T HA 0.045 4.394 4.350 -0.001 0.000 0.268 125 T C -0.006 174.500 174.700 -0.322 0.000 1.057 125 T CA 1.293 63.258 62.100 -0.225 0.000 1.136 125 T CB -0.583 68.098 68.868 -0.312 0.000 0.874 125 T HN 0.601 nan 8.240 nan 0.000 0.466 126 Y N 1.439 121.726 120.300 -0.023 0.000 2.361 126 Y HA 0.492 5.042 4.550 -0.001 0.000 0.332 126 Y C 0.623 176.522 175.900 -0.002 0.000 1.101 126 Y CA -1.098 56.999 58.100 -0.005 0.000 1.137 126 Y CB 1.031 39.496 38.460 0.008 0.000 1.207 126 Y HN 0.047 nan 8.280 nan 0.000 0.463 127 E N 0.598 120.885 120.200 0.145 0.000 2.299 127 E HA 0.308 4.658 4.350 -0.001 0.000 0.265 127 E C -0.768 175.888 176.600 0.094 0.000 0.911 127 E CA -1.122 55.330 56.400 0.086 0.000 0.789 127 E CB 1.685 31.409 29.700 0.039 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.718 118.027 118.700 0.074 0.000 2.693 128 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 128 N C -0.310 175.248 175.510 0.080 0.000 1.119 128 N CA 0.502 53.594 53.050 0.069 0.000 0.717 128 N CB -1.126 37.397 38.487 0.059 0.000 1.071 128 N HN 0.264 nan 8.380 nan 0.000 0.555 129 V N 0.374 120.341 119.914 0.089 0.000 2.405 129 V HA 0.307 4.427 4.120 -0.001 0.000 0.264 129 V C -0.238 175.900 176.094 0.073 0.000 1.048 129 V CA 0.025 62.374 62.300 0.081 0.000 0.966 129 V CB 1.377 33.242 31.823 0.071 0.000 1.015 129 V HN 0.187 nan 8.190 nan 0.000 0.477 130 D N 6.369 126.814 120.400 0.075 0.000 2.421 130 D HA 0.425 5.065 4.640 -0.001 0.000 0.254 130 D C -0.992 175.356 176.300 0.079 0.000 1.238 130 D CA -0.174 53.871 54.000 0.074 0.000 0.919 130 D CB 1.069 41.912 40.800 0.072 0.000 1.152 130 D HN 0.598 nan 8.370 nan 0.000 0.552 131 L N 2.251 123.512 121.223 0.063 0.000 2.362 131 L HA 0.690 5.030 4.340 -0.001 0.000 0.271 131 L C -0.577 176.324 176.870 0.051 0.000 1.002 131 L CA -1.135 53.737 54.840 0.052 0.000 0.818 131 L CB 2.523 44.585 42.059 0.004 0.000 1.298 131 L HN 0.029 nan 8.230 nan 0.000 0.420 132 V N 3.787 123.734 119.914 0.056 0.000 2.577 132 V HA 0.521 4.641 4.120 -0.001 0.000 0.303 132 V C -0.803 175.296 176.094 0.009 0.000 1.042 132 V CA -0.468 61.864 62.300 0.053 0.000 0.872 132 V CB 2.413 34.315 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.760 126.961 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.062 4.340 -0.001 0.000 0.270 133 L C -1.616 175.201 176.870 -0.089 0.000 0.972 133 L CA -0.500 54.307 54.840 -0.056 0.000 0.831 133 L CB 1.846 43.866 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.864 125.391 120.570 -0.072 0.000 2.377 134 I HA 0.500 4.669 4.170 -0.001 0.000 0.293 134 I C -0.141 175.950 176.117 -0.042 0.000 0.987 134 I CA -0.055 61.196 61.300 -0.081 0.000 1.185 134 I CB 1.589 39.569 38.000 -0.035 0.000 1.341 134 I HN 0.544 nan 8.210 nan 0.000 0.455 135 R N 5.139 125.594 120.500 -0.074 0.000 2.534 135 R HA 0.382 4.721 4.340 -0.001 0.000 0.301 135 R C -0.651 175.617 176.300 -0.053 0.000 0.961 135 R CA -0.673 55.387 56.100 -0.067 0.000 0.871 135 R CB 1.370 31.604 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.793 122.980 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.318 4.350 -0.001 0.000 0.266 136 E C -0.765 175.791 176.600 -0.072 0.000 1.031 136 E CA 0.267 56.671 56.400 0.006 0.000 0.911 136 E CB 0.755 30.475 29.700 0.033 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.769 121.451 118.700 -0.029 0.000 2.416 137 N HA 0.140 4.879 4.740 -0.001 0.000 0.267 137 N C -0.215 175.294 175.510 -0.003 0.000 1.294 137 N CA 0.022 53.041 53.050 -0.051 0.000 0.891 137 N CB 0.693 39.135 38.487 -0.075 0.000 1.238 137 N HN 0.263 nan 8.380 nan 0.000 0.508 138 T N -1.089 113.471 114.554 0.010 0.000 3.221 138 T HA 0.136 4.486 4.350 -0.001 0.000 0.250 138 T C 0.671 175.380 174.700 0.015 0.000 0.988 138 T CA 0.404 62.524 62.100 0.033 0.000 1.163 138 T CB 1.054 69.956 68.868 0.056 0.000 1.098 138 T HN 0.410 nan 8.240 nan 0.000 0.422 139 E N -0.177 120.018 120.200 -0.008 0.000 3.530 139 E HA 0.640 4.989 4.350 -0.001 0.000 0.175 139 E C 0.835 177.399 176.600 -0.061 0.000 0.861 139 E CA -0.541 55.851 56.400 -0.014 0.000 1.136 139 E CB -0.063 29.635 29.700 -0.004 0.000 1.859 139 E HN 0.317 nan 8.360 nan 0.000 0.369 140 G N 0.639 109.395 108.800 -0.073 0.000 2.562 140 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.250 140 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.250 140 G C 0.441 175.293 174.900 -0.081 0.000 1.269 140 G CA 0.535 45.553 45.100 -0.137 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.438 119.692 120.200 -0.116 0.000 2.273 141 E HA -0.063 4.286 4.350 -0.001 0.000 0.198 141 E C 1.392 178.166 176.600 0.290 0.000 1.002 141 E CA 1.769 58.201 56.400 0.053 0.000 0.828 141 E CB -0.148 29.584 29.700 0.052 0.000 0.747 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 Y N 0.113 120.348 120.300 -0.108 0.000 2.746 142 Y HA 0.284 4.833 4.550 -0.001 0.000 0.312 142 Y C 0.254 176.109 175.900 -0.074 0.000 1.117 142 Y CA -1.229 56.817 58.100 -0.090 0.000 1.324 142 Y CB -0.906 37.499 38.460 -0.091 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.667 114.076 115.700 0.071 0.000 2.610 143 S HA 0.432 4.902 4.470 -0.001 0.000 0.273 143 S C 1.527 176.116 174.600 -0.019 0.000 1.274 143 S CA -0.214 57.996 58.200 0.016 0.000 1.023 143 S CB 1.778 64.980 63.200 0.002 0.000 0.962 143 S HN 0.448 nan 8.310 nan 0.000 0.523 144 G N 0.573 109.352 108.800 -0.035 0.000 2.708 144 G HA2 0.092 4.051 3.960 -0.001 0.000 0.210 144 G HA3 0.092 4.051 3.960 -0.001 0.000 0.210 144 G C 0.323 175.167 174.900 -0.095 0.000 1.141 144 G CA -0.146 44.916 45.100 -0.062 0.000 0.788 144 G HN 0.772 nan 8.290 nan 0.000 0.531 145 I N 1.960 122.472 120.570 -0.098 0.000 2.329 145 I HA 0.244 4.413 4.170 -0.001 0.000 0.295 145 I C -0.065 175.921 176.117 -0.219 0.000 1.109 145 I CA -0.095 61.105 61.300 -0.167 0.000 1.297 145 I CB 0.196 38.133 38.000 -0.105 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.565 125.568 120.200 -0.329 0.000 2.383 146 E HA 0.583 4.932 4.350 -0.001 0.000 0.275 146 E C -1.300 175.057 176.600 -0.405 0.000 0.918 146 E CA -1.036 55.190 56.400 -0.289 0.000 0.764 146 E CB 2.301 31.920 29.700 -0.135 0.000 1.252 146 E HN 0.366 nan 8.360 nan 0.000 0.449 147 H N 1.127 120.193 119.070 -0.008 0.000 2.806 147 H HA 0.426 4.981 4.556 -0.001 0.000 0.367 147 H C -0.734 174.591 175.328 -0.005 0.000 1.136 147 H CA -0.863 55.182 56.048 -0.005 0.000 1.178 147 H CB 1.835 31.596 29.762 -0.003 0.000 1.718 147 H HN 0.479 nan 8.280 nan 0.000 0.540 148 I N 3.276 123.934 120.570 0.147 0.000 2.282 148 I HA -0.013 4.157 4.170 -0.001 0.000 0.290 148 I C 1.808 177.957 176.117 0.053 0.000 1.090 148 I CA -0.314 61.030 61.300 0.073 0.000 1.231 148 I CB 0.951 38.979 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.760 124.700 119.914 0.043 0.000 2.809 149 V HA -0.012 4.107 4.120 -0.001 0.000 0.256 149 V C 0.655 176.750 176.094 0.003 0.000 1.080 149 V CA 0.948 63.256 62.300 0.013 0.000 1.102 149 V CB -0.593 31.238 31.823 0.014 0.000 0.705 149 V HN 0.926 nan 8.190 nan 0.000 0.475 150 C N -5.989 113.317 119.300 0.009 0.000 3.176 150 C HA 0.528 4.988 4.460 -0.001 0.000 0.343 150 C C -1.625 173.369 174.990 0.007 0.000 1.332 150 C CA -0.331 58.690 59.018 0.005 0.000 1.200 150 C CB 0.424 28.165 27.740 0.001 0.000 1.440 150 C HN 0.214 nan 8.230 nan 0.000 0.458 151 P HA -0.139 nan 4.420 nan 0.000 0.221 151 P C 1.105 178.408 177.300 0.006 0.000 0.967 151 P CA 3.403 66.506 63.100 0.005 0.000 1.038 151 P CB -0.304 31.398 31.700 0.003 0.000 0.731 152 G N -2.131 106.672 108.800 0.005 0.000 3.820 152 G HA2 0.402 4.361 3.960 -0.001 0.000 0.293 152 G HA3 0.402 4.361 3.960 -0.001 0.000 0.293 152 G C -0.695 174.208 174.900 0.006 0.000 1.152 152 G CA 0.001 45.104 45.100 0.005 0.000 0.921 152 G HN 0.208 nan 8.290 nan 0.000 0.544 153 V N 0.521 120.441 119.914 0.009 0.000 2.525 153 V HA 0.504 4.623 4.120 -0.001 0.000 0.299 153 V C -0.616 175.489 176.094 0.019 0.000 1.034 153 V CA -0.720 61.587 62.300 0.012 0.000 0.863 153 V CB 2.004 33.834 31.823 0.012 0.000 0.999 153 V HN -0.021 nan 8.190 nan 0.000 0.423 154 V N 4.329 124.254 119.914 0.018 0.000 2.769 154 V HA 0.543 4.662 4.120 -0.001 0.000 0.312 154 V C -0.550 175.560 176.094 0.027 0.000 1.061 154 V CA -0.602 61.713 62.300 0.024 0.000 0.931 154 V CB 2.210 34.038 31.823 0.009 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.573 121.398 119.800 0.041 0.000 2.325 155 Q HA 0.531 4.871 4.340 -0.001 0.000 0.270 155 Q C -1.073 174.931 176.000 0.005 0.000 1.020 155 Q CA -0.315 55.510 55.803 0.037 0.000 0.785 155 Q CB 2.198 30.983 28.738 0.078 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.146 118.840 115.700 -0.009 0.000 2.462 156 S HA 0.520 4.989 4.470 -0.001 0.000 0.294 156 S C -0.255 174.333 174.600 -0.020 0.000 1.144 156 S CA -0.516 57.664 58.200 -0.032 0.000 1.088 156 S CB 0.615 63.795 63.200 -0.033 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.128 123.679 120.570 -0.031 0.000 2.339 157 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 157 I C 0.184 176.294 176.117 -0.013 0.000 0.994 157 I CA -0.547 60.746 61.300 -0.012 0.000 1.191 157 I CB 1.243 39.241 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.907 127.301 120.400 -0.010 0.000 2.248 158 K HA 0.409 4.728 4.320 -0.001 0.000 0.281 158 K C -1.313 175.278 176.600 -0.015 0.000 1.054 158 K CA -0.602 55.672 56.287 -0.022 0.000 0.903 158 K CB 1.034 33.510 32.500 -0.040 0.000 1.077 158 K HN 0.389 nan 8.250 nan 0.000 0.474 159 L N 6.805 128.017 121.223 -0.017 0.000 2.313 159 L HA 0.510 4.849 4.340 -0.001 0.000 0.283 159 L C -1.260 175.607 176.870 -0.004 0.000 1.013 159 L CA -0.449 54.389 54.840 -0.003 0.000 0.816 159 L CB 1.130 43.190 42.059 0.002 0.000 1.236 159 L HN 0.669 nan 8.230 nan 0.000 0.419 160 I N 4.483 125.063 120.570 0.016 0.000 2.512 160 I HA 0.393 4.563 4.170 -0.001 0.000 0.287 160 I C -0.463 175.688 176.117 0.057 0.000 1.069 160 I CA -0.381 60.945 61.300 0.042 0.000 1.056 160 I CB 2.338 40.371 38.000 0.056 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.914 116.505 114.554 0.062 0.000 2.924 161 T HA 0.421 4.771 4.350 -0.001 0.000 0.291 161 T C 0.866 175.597 174.700 0.052 0.000 1.045 161 T CA -0.852 61.276 62.100 0.047 0.000 1.015 161 T CB 2.230 71.115 68.868 0.028 0.000 1.103 161 T HN 0.770 nan 8.240 nan 0.000 0.496 162 R N 0.792 121.312 120.500 0.033 0.000 2.090 162 R HA -0.053 4.287 4.340 -0.001 0.000 0.228 162 R C 0.956 177.258 176.300 0.004 0.000 1.110 162 R CA 1.430 57.542 56.100 0.019 0.000 0.973 162 R CB -0.709 29.599 30.300 0.013 0.000 0.869 162 R HN 0.587 nan 8.270 nan 0.000 0.440 163 D N 1.211 121.612 120.400 0.001 0.000 2.104 163 D HA -0.122 4.518 4.640 -0.001 0.000 0.194 163 D C 1.919 178.195 176.300 -0.039 0.000 0.994 163 D CA 2.069 56.061 54.000 -0.014 0.000 0.830 163 D CB -0.247 40.546 40.800 -0.012 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 A N -0.124 122.681 122.820 -0.026 0.000 1.929 164 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 164 A C 2.392 179.964 177.584 -0.019 0.000 1.176 164 A CA 1.545 53.555 52.037 -0.045 0.000 0.628 164 A CB -0.421 18.580 19.000 0.001 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.793 114.925 115.700 0.030 0.000 2.345 165 S HA -0.148 4.322 4.470 -0.001 0.000 0.220 165 S C 1.941 176.487 174.600 -0.090 0.000 1.031 165 S CA 1.307 59.518 58.200 0.018 0.000 0.996 165 S CB -0.285 62.922 63.200 0.012 0.000 0.882 165 S HN 0.726 nan 8.310 nan 0.000 0.445 166 E N 1.416 121.579 120.200 -0.062 0.000 2.086 166 E HA -0.290 4.059 4.350 -0.001 0.000 0.205 166 E C 2.184 178.779 176.600 -0.008 0.000 1.027 166 E CA 1.655 58.038 56.400 -0.028 0.000 0.830 166 E CB -0.162 29.536 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.028 120.433 120.500 -0.066 0.000 2.236 167 R HA -0.038 4.301 4.340 -0.001 0.000 0.208 167 R C 1.853 178.152 176.300 -0.000 0.000 1.036 167 R CA 1.129 57.169 56.100 -0.099 0.000 1.001 167 R CB 0.038 30.113 30.300 -0.374 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.288 121.218 119.914 0.026 0.000 2.331 168 V HA -0.097 4.023 4.120 -0.001 0.000 0.242 168 V C 2.465 178.630 176.094 0.119 0.000 1.034 168 V CA 1.115 63.513 62.300 0.164 0.000 1.027 168 V CB -0.405 31.517 31.823 0.166 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.213 120.355 120.570 -0.004 0.000 2.264 169 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 169 I C 2.889 179.030 176.117 0.039 0.000 1.111 169 I CA 1.583 62.834 61.300 -0.082 0.000 1.382 169 I CB -0.427 37.468 38.000 -0.174 0.000 1.060 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.008 120.595 120.500 0.145 0.000 2.075 170 R HA -0.232 4.108 4.340 -0.001 0.000 0.230 170 R C 2.426 178.811 176.300 0.141 0.000 1.140 170 R CA 2.061 58.273 56.100 0.186 0.000 0.928 170 R CB -0.880 29.563 30.300 0.239 0.000 0.834 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 Y N 1.251 121.617 120.300 0.110 0.000 2.283 171 Y HA -0.323 4.227 4.550 -0.001 0.000 0.285 171 Y C 2.146 178.091 175.900 0.075 0.000 1.176 171 Y CA 1.536 59.709 58.100 0.122 0.000 1.229 171 Y CB -0.136 38.412 38.460 0.146 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.490 122.404 122.820 0.123 0.000 1.872 172 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 172 A C 2.057 179.568 177.584 -0.123 0.000 1.187 172 A CA 1.383 53.411 52.037 -0.014 0.000 0.614 172 A CB -1.317 17.608 19.000 -0.125 0.000 0.826 172 A HN 0.515 nan 8.150 nan 0.000 0.442 173 F N 0.375 120.194 119.950 -0.218 0.000 2.095 173 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 173 F C 2.573 178.172 175.800 -0.335 0.000 1.104 173 F CA 1.863 59.624 58.000 -0.398 0.000 1.232 173 F CB -0.136 38.260 39.000 -1.007 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.401 118.721 120.200 -0.131 0.000 2.152 174 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 174 E C 1.744 178.285 176.600 -0.100 0.000 0.983 174 E CA 0.994 57.349 56.400 -0.075 0.000 0.818 174 E CB -0.242 29.436 29.700 -0.038 0.000 0.758 174 E HN 0.515 nan 8.360 nan 0.000 0.467 175 Y N 0.987 121.114 120.300 -0.289 0.000 2.243 175 Y HA -0.048 4.502 4.550 -0.001 0.000 0.293 175 Y C 2.252 178.094 175.900 -0.098 0.000 1.124 175 Y CA 1.080 59.026 58.100 -0.257 0.000 1.159 175 Y CB -0.141 38.142 38.460 -0.296 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.985 123.867 122.820 0.102 0.000 1.908 176 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 176 A C 2.359 179.943 177.584 -0.001 0.000 1.181 176 A CA 2.002 54.077 52.037 0.064 0.000 0.627 176 A CB -0.861 18.174 19.000 0.057 0.000 0.818 176 A HN 0.562 nan 8.150 nan 0.000 0.445 177 R N -0.236 120.265 120.500 0.002 0.000 2.081 177 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 177 R C 2.100 178.367 176.300 -0.055 0.000 1.131 177 R CA 1.498 57.600 56.100 0.003 0.000 0.960 177 R CB -0.453 29.875 30.300 0.047 0.000 0.856 177 R HN 0.386 nan 8.270 nan 0.000 0.436 178 A N 1.320 124.064 122.820 -0.127 0.000 2.172 178 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 178 A C 1.819 179.273 177.584 -0.217 0.000 1.154 178 A CA 1.152 53.084 52.037 -0.176 0.000 0.701 178 A CB -0.398 18.458 19.000 -0.239 0.000 0.789 178 A HN 0.645 nan 8.150 nan 0.000 0.465 179 I N -6.219 114.217 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.685 4.170 -0.001 0.000 0.325 179 I C 0.855 176.929 176.117 -0.072 0.000 1.471 179 I CA 0.182 61.378 61.300 -0.173 0.000 1.133 179 I CB 0.041 37.899 38.000 -0.236 0.000 1.184 179 I HN 0.216 nan 8.210 nan 0.000 0.451 180 G N 2.574 111.344 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.287 180 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.287 180 G C -0.126 174.777 174.900 0.005 0.000 1.075 180 G CA -0.147 44.945 45.100 -0.014 0.000 0.960 180 G HN 0.593 nan 8.290 nan 0.000 0.502 181 R N -0.054 120.455 120.500 0.016 0.000 2.445 181 R HA 0.378 4.717 4.340 -0.001 0.000 0.308 181 R C -1.345 174.982 176.300 0.044 0.000 0.961 181 R CA -1.711 54.410 56.100 0.035 0.000 0.862 181 R CB 2.167 32.498 30.300 0.052 0.000 1.144 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 P HA -0.079 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.430 177.300 0.066 0.000 1.152 182 P CA 0.877 64.007 63.100 0.051 0.000 0.826 182 P CB 0.542 32.263 31.700 0.036 0.000 0.790 183 R N -0.136 120.397 120.500 0.054 0.000 2.486 183 R HA 0.536 4.876 4.340 -0.001 0.000 0.286 183 R C -1.231 175.097 176.300 0.047 0.000 0.999 183 R CA -0.640 55.493 56.100 0.054 0.000 0.993 183 R CB 1.524 31.845 30.300 0.035 0.000 1.084 183 R HN -0.136 nan 8.270 nan 0.000 0.487 184 V N 6.060 125.991 119.914 0.028 0.000 2.612 184 V HA 0.453 4.572 4.120 -0.001 0.000 0.301 184 V C -1.150 174.914 176.094 -0.050 0.000 1.059 184 V CA -0.574 61.693 62.300 -0.055 0.000 0.886 184 V CB 1.587 33.266 31.823 -0.240 0.000 1.007 184 V HN 0.665 nan 8.190 nan 0.000 0.426 185 I N 6.739 127.306 120.570 -0.005 0.000 2.354 185 I HA 0.485 4.654 4.170 -0.001 0.000 0.292 185 I C -0.303 175.838 176.117 0.040 0.000 0.989 185 I CA -1.039 60.288 61.300 0.046 0.000 1.188 185 I CB 1.824 39.898 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.186 127.141 119.914 0.068 0.000 2.334 186 V HA 0.152 4.272 4.120 -0.001 0.000 0.267 186 V C 0.413 176.636 176.094 0.216 0.000 1.040 186 V CA -0.556 61.828 62.300 0.140 0.000 0.866 186 V CB 1.125 33.012 31.823 0.108 0.000 1.019 186 V HN 0.450 nan 8.190 nan 0.000 0.468 187 V N 6.708 126.721 119.914 0.164 0.000 2.555 187 V HA 0.440 4.559 4.120 -0.001 0.000 0.286 187 V C 0.164 176.287 176.094 0.050 0.000 1.044 187 V CA 0.087 62.416 62.300 0.048 0.000 1.026 187 V CB 0.401 32.186 31.823 -0.064 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.814 121.756 119.070 -0.214 0.000 3.054 188 H HA 0.733 5.288 4.556 -0.001 0.000 0.271 188 H C -0.646 174.493 175.328 -0.314 0.000 1.551 188 H CA -1.117 54.799 56.048 -0.220 0.000 1.196 188 H CB 1.571 31.338 29.762 0.010 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.309 119.997 120.400 -0.157 0.000 3.413 189 K HA 0.319 4.638 4.320 -0.001 0.000 0.180 189 K C -0.098 176.575 176.600 0.121 0.000 1.038 189 K CA 0.199 56.386 56.287 -0.168 0.000 0.864 189 K CB 0.193 32.608 32.500 -0.142 0.000 0.739 189 K HN 0.531 nan 8.250 nan 0.000 0.477 190 S N -0.417 115.547 115.700 0.440 0.000 2.461 190 S HA -0.162 4.307 4.470 -0.001 0.000 0.246 190 S C 1.352 176.041 174.600 0.147 0.000 1.007 190 S CA 1.872 60.234 58.200 0.270 0.000 0.976 190 S CB -0.258 63.078 63.200 0.227 0.000 0.763 190 S HN 0.573 nan 8.310 nan 0.000 0.508 191 T N 2.363 116.981 114.554 0.107 0.000 2.652 191 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 191 T C 1.735 176.463 174.700 0.046 0.000 1.039 191 T CA 1.556 63.689 62.100 0.055 0.000 1.153 191 T CB -0.207 68.667 68.868 0.009 0.000 0.863 191 T HN 0.630 nan 8.240 nan 0.000 0.428 192 I N -1.447 119.149 120.570 0.043 0.000 4.288 192 I HA 0.248 4.418 4.170 -0.001 0.000 0.331 192 I C 0.067 176.215 176.117 0.052 0.000 1.322 192 I CA 0.298 61.622 61.300 0.040 0.000 1.149 192 I CB -0.142 37.875 38.000 0.029 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.089 121.932 119.800 0.072 0.000 2.819 193 Q HA 0.309 4.648 4.340 -0.001 0.000 0.392 193 Q C 0.718 176.768 176.000 0.084 0.000 1.088 193 Q CA -0.534 55.316 55.803 0.078 0.000 1.062 193 Q CB 0.882 29.680 28.738 0.101 0.000 1.369 193 Q HN 0.311 nan 8.270 nan 0.000 0.434 194 R N 0.609 121.150 120.500 0.068 0.000 2.136 194 R HA -0.178 4.162 4.340 -0.001 0.000 0.242 194 R C 1.914 178.252 176.300 0.063 0.000 1.131 194 R CA 1.482 57.621 56.100 0.065 0.000 0.937 194 R CB -0.561 29.767 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.425 120.831 121.223 0.055 0.000 2.023 195 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 195 L C 2.672 179.582 176.870 0.065 0.000 1.073 195 L CA 1.271 56.143 54.840 0.052 0.000 0.745 195 L CB -0.787 41.297 42.059 0.042 0.000 0.900 195 L HN 0.197 nan 8.230 nan 0.000 0.435 196 A N 0.378 123.237 122.820 0.065 0.000 1.834 196 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 196 A C 1.900 179.548 177.584 0.106 0.000 1.203 196 A CA 2.258 54.336 52.037 0.069 0.000 0.621 196 A CB -0.773 18.254 19.000 0.045 0.000 0.841 196 A HN 0.353 nan 8.150 nan 0.000 0.446 197 D N -0.635 119.840 120.400 0.124 0.000 2.178 197 D HA 0.005 4.644 4.640 -0.001 0.000 0.202 197 D C 2.031 178.437 176.300 0.175 0.000 0.974 197 D CA 1.181 55.289 54.000 0.181 0.000 0.841 197 D CB -0.645 40.293 40.800 0.230 0.000 0.953 197 D HN 0.440 nan 8.370 nan 0.000 0.478 198 G N 0.979 109.850 108.800 0.118 0.000 2.440 198 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 198 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 198 G C 1.533 176.477 174.900 0.075 0.000 1.154 198 G CA 0.665 45.807 45.100 0.071 0.000 0.767 198 G HN 0.258 nan 8.290 nan 0.000 0.552 199 L N -0.268 121.014 121.223 0.098 0.000 2.017 199 L HA 0.091 4.431 4.340 -0.001 0.000 0.208 199 L C 2.434 179.376 176.870 0.121 0.000 1.073 199 L CA 1.567 56.462 54.840 0.092 0.000 0.745 199 L CB -0.972 41.141 42.059 0.091 0.000 0.894 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 F N -0.679 119.282 119.950 0.019 0.000 2.065 200 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 200 F C 2.380 178.183 175.800 0.004 0.000 1.112 200 F CA 2.189 60.202 58.000 0.022 0.000 1.212 200 F CB -0.589 38.439 39.000 0.046 0.000 0.975 200 F HN -0.073 nan 8.300 nan 0.000 0.476 201 V N 0.762 120.759 119.914 0.138 0.000 2.287 201 V HA -0.362 3.757 4.120 -0.001 0.000 0.248 201 V C 2.214 178.281 176.094 -0.045 0.000 1.053 201 V CA 2.263 64.551 62.300 -0.019 0.000 1.027 201 V CB -0.771 30.953 31.823 -0.165 0.000 0.646 201 V HN 0.372 nan 8.190 nan 0.000 0.447 202 N N 0.037 118.725 118.700 -0.020 0.000 2.104 202 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 202 N C 1.740 177.240 175.510 -0.016 0.000 1.024 202 N CA 1.430 54.473 53.050 -0.012 0.000 0.853 202 N CB -0.669 37.819 38.487 0.002 0.000 1.008 202 N HN 0.348 nan 8.380 nan 0.000 0.424 203 V N 1.499 121.389 119.914 -0.039 0.000 2.392 203 V HA -0.214 3.906 4.120 -0.001 0.000 0.249 203 V C 2.349 178.422 176.094 -0.035 0.000 1.059 203 V CA 1.801 64.071 62.300 -0.051 0.000 1.051 203 V CB -0.876 30.889 31.823 -0.097 0.000 0.658 203 V HN 0.323 nan 8.190 nan 0.000 0.455 204 A N -0.530 122.242 122.820 -0.079 0.000 1.873 204 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 204 A C 2.291 179.960 177.584 0.142 0.000 1.186 204 A CA 1.694 53.752 52.037 0.035 0.000 0.616 204 A CB -0.415 18.538 19.000 -0.079 0.000 0.823 204 A HN 0.500 nan 8.150 nan 0.000 0.442 205 K N -0.736 119.702 120.400 0.063 0.000 2.103 205 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 205 K C 2.056 178.689 176.600 0.054 0.000 1.048 205 K CA 1.614 57.940 56.287 0.065 0.000 0.930 205 K CB -0.060 32.456 32.500 0.026 0.000 0.716 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 E N 1.220 121.443 120.200 0.039 0.000 2.112 206 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 206 E C 1.800 178.412 176.600 0.020 0.000 0.979 206 E CA 0.788 57.200 56.400 0.020 0.000 0.814 206 E CB -0.071 29.636 29.700 0.011 0.000 0.762 206 E HN 0.169 nan 8.360 nan 0.000 0.460 207 L N 0.124 121.386 121.223 0.064 0.000 2.141 207 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 207 L C 2.478 179.299 176.870 -0.082 0.000 1.094 207 L CA 1.126 56.007 54.840 0.068 0.000 0.763 207 L CB -0.573 41.624 42.059 0.229 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.954 116.634 115.700 -0.033 0.000 2.399 208 S HA -0.309 4.160 4.470 -0.001 0.000 0.235 208 S C 2.071 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.310 60.439 58.200 -0.119 0.000 1.070 208 S CB -0.201 63.061 63.200 0.104 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.124 121.463 120.400 -0.102 0.000 2.097 209 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 209 K C 1.649 178.149 176.600 -0.167 0.000 1.050 209 K CA 1.633 57.859 56.287 -0.100 0.000 0.938 209 K CB -0.610 31.850 32.500 -0.067 0.000 0.718 209 K HN 0.781 nan 8.250 nan 0.000 0.442 210 E N -0.177 119.872 120.200 -0.252 0.000 2.365 210 E HA -0.046 4.303 4.350 -0.001 0.000 0.188 210 E C -0.857 175.289 176.600 -0.756 0.000 1.102 210 E CA -0.251 55.892 56.400 -0.427 0.000 0.927 210 E CB -0.213 29.223 29.700 -0.441 0.000 1.073 210 E HN 0.426 nan 8.360 nan 0.000 0.467 211 Y N -0.389 119.721 120.300 -0.315 0.000 2.516 211 Y HA 0.282 4.832 4.550 -0.001 0.000 0.329 211 Y C -2.185 173.594 175.900 -0.201 0.000 1.095 211 Y CA -2.083 55.834 58.100 -0.304 0.000 1.213 211 Y CB 1.736 39.849 38.460 -0.579 0.000 1.109 211 Y HN 0.078 nan 8.280 nan 0.000 0.630 212 P HA -0.062 nan 4.420 nan 0.000 0.231 212 P C 0.888 178.205 177.300 0.029 0.000 1.168 212 P CA 1.109 64.204 63.100 -0.009 0.000 0.779 212 P CB 0.403 32.084 31.700 -0.031 0.000 0.844 213 D N -0.938 119.491 120.400 0.049 0.000 2.224 213 D HA -0.057 4.582 4.640 -0.001 0.000 0.205 213 D C 0.587 176.938 176.300 0.084 0.000 0.965 213 D CA 0.796 54.831 54.000 0.059 0.000 0.852 213 D CB -0.413 40.423 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.203 122.502 121.223 0.126 0.000 2.343 214 L HA 0.347 4.686 4.340 -0.001 0.000 0.275 214 L C 0.246 177.219 176.870 0.171 0.000 1.056 214 L CA -0.236 54.707 54.840 0.172 0.000 0.804 214 L CB 1.344 43.585 42.059 0.304 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.173 117.817 114.554 0.149 0.000 2.767 215 T HA 0.448 4.797 4.350 -0.001 0.000 0.284 215 T C -0.150 174.645 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.130 0.000 0.996 215 T CB 1.493 70.408 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 3.998 125.331 121.223 0.184 0.000 2.265 216 L HA 0.436 4.775 4.340 -0.001 0.000 0.288 216 L C -0.059 176.869 176.870 0.097 0.000 1.058 216 L CA 0.158 55.099 54.840 0.168 0.000 0.809 216 L CB 0.237 42.447 42.059 0.252 0.000 1.179 216 L HN 0.605 nan 8.230 nan 0.000 0.429 217 E N 2.341 122.583 120.200 0.071 0.000 2.235 217 E HA 0.612 4.961 4.350 -0.001 0.000 0.265 217 E C -0.856 175.789 176.600 0.075 0.000 0.940 217 E CA -0.802 55.638 56.400 0.067 0.000 0.819 217 E CB 1.774 31.510 29.700 0.061 0.000 1.206 217 E HN 0.637 nan 8.360 nan 0.000 0.409 218 T N -1.193 113.415 114.554 0.090 0.000 2.824 218 T HA 0.553 4.902 4.350 -0.001 0.000 0.282 218 T C -0.501 174.316 174.700 0.195 0.000 0.993 218 T CA -0.850 61.332 62.100 0.136 0.000 0.967 218 T CB 1.757 70.665 68.868 0.067 0.000 0.960 218 T HN 0.444 nan 8.240 nan 0.000 0.441 219 E N 2.306 122.644 120.200 0.230 0.000 2.314 219 E HA 0.525 4.874 4.350 -0.001 0.000 0.272 219 E C -0.883 175.642 176.600 -0.125 0.000 0.884 219 E CA -0.918 55.538 56.400 0.092 0.000 0.753 219 E CB 1.780 31.530 29.700 0.082 0.000 1.213 219 E HN 0.666 nan 8.360 nan 0.000 0.432 220 L N 4.646 125.703 121.223 -0.277 0.000 2.397 220 L HA 0.154 4.493 4.340 -0.001 0.000 0.271 220 L C 1.287 177.966 176.870 -0.319 0.000 1.148 220 L CA -0.371 54.185 54.840 -0.473 0.000 0.825 220 L CB 0.332 42.187 42.059 -0.339 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.080 120.244 120.570 -0.409 0.000 2.236 221 I HA -0.290 3.879 4.170 -0.001 0.000 0.249 221 I C 1.604 177.603 176.117 -0.197 0.000 1.102 221 I CA 1.318 62.426 61.300 -0.320 0.000 1.365 221 I CB -0.905 36.858 38.000 -0.396 0.000 1.051 221 I HN 0.643 nan 8.210 nan 0.000 0.420 222 D N 1.173 121.463 120.400 -0.183 0.000 2.268 222 D HA -0.264 4.375 4.640 -0.001 0.000 0.189 222 D C 1.953 178.205 176.300 -0.079 0.000 1.010 222 D CA 2.449 56.382 54.000 -0.112 0.000 0.862 222 D CB -0.425 40.314 40.800 -0.102 0.000 0.943 222 D HN 0.585 nan 8.370 nan 0.000 0.451 223 N N -0.833 117.822 118.700 -0.074 0.000 2.251 223 N HA -0.004 4.736 4.740 -0.001 0.000 0.181 223 N C 1.736 177.242 175.510 -0.007 0.000 1.019 223 N CA 0.729 53.766 53.050 -0.021 0.000 0.862 223 N CB 0.114 38.602 38.487 0.002 0.000 0.992 223 N HN -0.054 nan 8.380 nan 0.000 0.429 224 S N 0.404 116.073 115.700 -0.053 0.000 2.374 224 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 224 S C 2.105 176.612 174.600 -0.155 0.000 1.037 224 S CA 1.171 59.303 58.200 -0.113 0.000 1.024 224 S CB -0.381 62.723 63.200 -0.160 0.000 0.861 224 S HN 0.302 nan 8.310 nan 0.000 0.456 225 V N 1.289 121.133 119.914 -0.116 0.000 2.535 225 V HA 0.086 4.205 4.120 -0.001 0.000 0.246 225 V C 1.819 177.878 176.094 -0.058 0.000 1.045 225 V CA 0.991 63.230 62.300 -0.101 0.000 1.058 225 V CB -0.359 31.413 31.823 -0.085 0.000 0.689 225 V HN 0.508 nan 8.190 nan 0.000 0.461 226 L N 0.028 121.233 121.223 -0.030 0.000 1.989 226 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 226 L C 2.764 179.654 176.870 0.033 0.000 1.071 226 L CA 2.486 57.327 54.840 0.002 0.000 0.749 226 L CB -0.398 41.665 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -1.000 119.441 120.400 0.068 0.000 2.057 227 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 227 K C 1.877 178.590 176.600 0.187 0.000 1.050 227 K CA 1.236 57.614 56.287 0.151 0.000 0.935 227 K CB -0.116 32.536 32.500 0.254 0.000 0.715 227 K HN 0.218 nan 8.250 nan 0.000 0.439 228 V N 1.085 121.048 119.914 0.082 0.000 2.407 228 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 228 V C 2.183 178.271 176.094 -0.009 0.000 1.055 228 V CA 1.430 63.726 62.300 -0.006 0.000 1.049 228 V CB -0.230 31.433 31.823 -0.265 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.747 120.645 119.914 -0.027 0.000 2.591 229 V HA -0.175 3.944 4.120 -0.001 0.000 0.249 229 V C 2.714 178.881 176.094 0.122 0.000 1.053 229 V CA 2.156 64.444 62.300 -0.020 0.000 1.068 229 V CB -0.896 30.912 31.823 -0.024 0.000 0.689 229 V HN 0.812 nan 8.190 nan 0.000 0.462 230 T N -1.466 113.149 114.554 0.103 0.000 2.821 230 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 230 T C 0.976 175.751 174.700 0.125 0.000 1.046 230 T CA 1.489 63.656 62.100 0.112 0.000 1.139 230 T CB -0.192 68.722 68.868 0.077 0.000 0.871 230 T HN 0.434 nan 8.240 nan 0.000 0.454 231 N N 1.040 119.818 118.700 0.130 0.000 2.827 231 N HA 0.332 5.071 4.740 -0.001 0.000 0.240 231 N C -2.808 172.795 175.510 0.155 0.000 1.352 231 N CA -1.681 51.446 53.050 0.128 0.000 0.760 231 N CB 1.496 40.035 38.487 0.088 0.000 1.426 231 N HN -0.162 nan 8.380 nan 0.000 0.561 232 P HA -0.156 nan 4.420 nan 0.000 0.217 232 P C 1.014 178.419 177.300 0.175 0.000 1.148 232 P CA 1.337 64.520 63.100 0.138 0.000 0.828 232 P CB 0.204 31.960 31.700 0.093 0.000 0.783 233 S N -1.005 114.771 115.700 0.128 0.000 2.515 233 S HA 0.050 4.519 4.470 -0.001 0.000 0.231 233 S C 1.925 176.563 174.600 0.063 0.000 0.987 233 S CA 0.671 58.928 58.200 0.094 0.000 0.936 233 S CB -1.104 62.134 63.200 0.064 0.000 0.766 233 S HN 0.116 nan 8.310 nan 0.000 0.528 234 A N 0.169 123.015 122.820 0.043 0.000 2.216 234 A HA 0.158 4.478 4.320 -0.001 0.000 0.214 234 A C 0.815 178.187 177.584 -0.354 0.000 1.160 234 A CA 0.533 52.475 52.037 -0.159 0.000 0.725 234 A CB -0.665 18.192 19.000 -0.238 0.000 0.784 234 A HN 0.672 nan 8.150 nan 0.000 0.472 235 Y N -1.603 118.706 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.716 4.550 -0.001 0.000 0.260 235 Y C 1.552 177.465 175.900 0.021 0.000 1.141 235 Y CA 0.028 58.137 58.100 0.014 0.000 1.168 235 Y CB -0.013 38.451 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.185 114.437 114.554 0.112 0.000 3.148 236 T HA -0.071 4.279 4.350 -0.001 0.000 0.253 236 T C 0.647 175.389 174.700 0.070 0.000 1.134 236 T CA 0.992 63.146 62.100 0.089 0.000 1.051 236 T CB -0.200 68.708 68.868 0.067 0.000 0.959 236 T HN 0.452 nan 8.240 nan 0.000 0.525 237 D N 0.323 120.759 120.400 0.060 0.000 3.008 237 D HA 0.497 5.137 4.640 -0.001 0.000 0.312 237 D C 0.736 177.077 176.300 0.069 0.000 1.361 237 D CA -0.366 53.664 54.000 0.051 0.000 0.858 237 D CB 0.230 41.045 40.800 0.024 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.311 123.194 122.820 0.105 0.000 2.901 238 A HA 0.463 4.783 4.320 -0.001 0.000 0.212 238 A C 0.599 178.244 177.584 0.101 0.000 2.026 238 A CA 0.381 52.501 52.037 0.139 0.000 0.806 238 A CB -0.293 18.825 19.000 0.196 0.000 1.353 238 A HN 0.455 nan 8.150 nan 0.000 0.496 239 V N 0.943 120.917 119.914 0.099 0.000 4.056 239 V HA -0.146 3.974 4.120 -0.001 0.000 0.459 239 V C -0.240 175.870 176.094 0.026 0.000 0.682 239 V CA 0.439 62.780 62.300 0.068 0.000 1.872 239 V CB -2.375 29.497 31.823 0.082 0.000 2.268 239 V HN 0.684 nan 8.190 nan 0.000 0.494 240 S N 3.997 119.706 115.700 0.015 0.000 2.451 240 S HA 0.802 5.271 4.470 -0.001 0.000 0.301 240 S C -0.056 174.545 174.600 0.001 0.000 1.116 240 S CA -0.781 57.422 58.200 0.006 0.000 1.093 240 S CB 2.163 65.355 63.200 -0.013 0.000 1.017 240 S HN 0.820 nan 8.310 nan 0.000 0.482 241 V N 1.310 121.239 119.914 0.025 0.000 2.581 241 V HA 0.855 4.974 4.120 -0.001 0.000 0.303 241 V C 0.106 176.338 176.094 0.231 0.000 1.041 241 V CA -0.927 61.431 62.300 0.095 0.000 0.907 241 V CB 0.554 32.407 31.823 0.050 0.000 0.994 241 V HN 1.201 nan 8.190 nan 0.000 0.442 242 C N 1.970 121.410 119.300 0.234 0.000 3.307 242 C HA 0.703 5.162 4.460 -0.001 0.000 0.333 242 C C -3.163 171.702 174.990 -0.207 0.000 1.291 242 C CA -1.522 57.532 59.018 0.061 0.000 1.273 242 C CB 1.309 29.082 27.740 0.055 0.000 1.580 242 C HN 0.643 nan 8.230 nan 0.000 0.481 243 P HA 0.192 nan 4.420 nan 0.000 0.271 243 P C 0.861 177.900 177.300 -0.435 0.000 1.244 243 P CA 0.141 62.872 63.100 -0.614 0.000 0.793 243 P CB 0.628 31.901 31.700 -0.712 0.000 0.984 244 N N 0.473 118.899 118.700 -0.456 0.000 2.060 244 N HA -0.190 4.550 4.740 -0.001 0.000 0.195 244 N C 1.438 176.514 175.510 -0.723 0.000 1.028 244 N CA 1.669 54.381 53.050 -0.563 0.000 0.861 244 N CB -0.816 37.274 38.487 -0.663 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.025 120.725 121.223 -0.789 0.000 2.023 245 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 245 L C 1.959 178.634 176.870 -0.325 0.000 1.073 245 L CA 1.438 55.918 54.840 -0.599 0.000 0.745 245 L CB -1.005 40.771 42.059 -0.472 0.000 0.900 245 L HN 0.110 nan 8.230 nan 0.000 0.435 246 Y N 0.371 120.547 120.300 -0.206 0.000 2.151 246 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 246 Y C 2.553 178.360 175.900 -0.155 0.000 1.166 246 Y CA 1.051 59.055 58.100 -0.161 0.000 1.163 246 Y CB -1.814 36.545 38.460 -0.169 0.000 0.974 246 Y HN 0.267 nan 8.280 nan 0.000 0.511 247 G N -0.407 108.357 108.800 -0.060 0.000 2.446 247 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 247 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 247 G C 1.447 176.291 174.900 -0.093 0.000 1.168 247 G CA 1.313 46.359 45.100 -0.089 0.000 0.771 247 G HN 0.394 nan 8.290 nan 0.000 0.551 248 D N 0.388 120.713 120.400 -0.126 0.000 2.149 248 D HA -0.066 4.574 4.640 -0.001 0.000 0.198 248 D C 2.476 178.760 176.300 -0.026 0.000 0.990 248 D CA 0.653 54.617 54.000 -0.060 0.000 0.839 248 D CB -0.185 40.616 40.800 0.002 0.000 0.948 248 D HN 0.407 nan 8.370 nan 0.000 0.460 249 I N -0.283 120.274 120.570 -0.021 0.000 2.296 249 I HA -0.143 4.026 4.170 -0.001 0.000 0.242 249 I C 2.448 178.546 176.117 -0.031 0.000 1.087 249 I CA 0.288 61.582 61.300 -0.010 0.000 1.393 249 I CB -0.067 37.940 38.000 0.011 0.000 1.093 249 I HN 0.016 nan 8.210 nan 0.000 0.421 250 L N 0.596 121.796 121.223 -0.038 0.000 2.079 250 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 250 L C 2.813 179.638 176.870 -0.075 0.000 1.081 250 L CA 1.829 56.628 54.840 -0.068 0.000 0.752 250 L CB -0.651 41.361 42.059 -0.077 0.000 0.896 250 L HN 0.412 nan 8.230 nan 0.000 0.433 251 S N -1.075 114.586 115.700 -0.064 0.000 2.357 251 S HA -0.174 4.295 4.470 -0.001 0.000 0.221 251 S C 1.489 176.057 174.600 -0.053 0.000 1.031 251 S CA 1.180 59.342 58.200 -0.063 0.000 0.982 251 S CB -0.449 62.711 63.200 -0.066 0.000 0.853 251 S HN 0.314 nan 8.310 nan 0.000 0.458 252 D N 1.502 121.876 120.400 -0.044 0.000 2.178 252 D HA 0.019 4.659 4.640 -0.001 0.000 0.201 252 D C 1.835 178.111 176.300 -0.041 0.000 0.980 252 D CA 0.733 54.713 54.000 -0.034 0.000 0.842 252 D CB -0.268 40.518 40.800 -0.023 0.000 0.948 252 D HN 0.368 nan 8.370 nan 0.000 0.472 253 L N 0.371 121.561 121.223 -0.056 0.000 2.023 253 L HA -0.169 4.171 4.340 -0.001 0.000 0.205 253 L C 1.694 178.503 176.870 -0.101 0.000 1.073 253 L CA 1.182 55.976 54.840 -0.077 0.000 0.745 253 L CB -0.181 41.826 42.059 -0.087 0.000 0.900 253 L HN -0.041 nan 8.230 nan 0.000 0.435 254 N N 0.112 118.752 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.532 4.740 -0.001 0.000 0.193 254 N C 1.908 177.376 175.510 -0.070 0.000 1.021 254 N CA 1.816 54.805 53.050 -0.101 0.000 0.862 254 N CB -0.497 37.939 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.289 115.384 115.700 -0.045 0.000 2.382 255 S HA -0.045 4.424 4.470 -0.001 0.000 0.228 255 S C 2.048 176.644 174.600 -0.007 0.000 1.027 255 S CA 1.135 59.326 58.200 -0.015 0.000 0.991 255 S CB -0.676 62.520 63.200 -0.008 0.000 0.823 255 S HN 0.578 nan 8.310 nan 0.000 0.469 256 G N 1.585 110.366 108.800 -0.031 0.000 2.422 256 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.218 256 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.218 256 G C 1.329 176.201 174.900 -0.046 0.000 1.146 256 G CA 0.574 45.661 45.100 -0.022 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.275 122.404 121.223 -0.157 0.000 2.027 257 L HA -0.087 4.252 4.340 -0.001 0.000 0.206 257 L C 3.345 180.201 176.870 -0.023 0.000 1.074 257 L CA 1.583 56.252 54.840 -0.286 0.000 0.745 257 L CB -0.397 41.431 42.059 -0.385 0.000 0.898 257 L HN 0.440 nan 8.230 nan 0.000 0.433 258 S N -0.444 115.263 115.700 0.011 0.000 2.371 258 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 258 S C 1.637 176.322 174.600 0.141 0.000 1.029 258 S CA 0.838 59.084 58.200 0.076 0.000 0.978 258 S CB 0.015 63.252 63.200 0.060 0.000 0.833 258 S HN 0.335 nan 8.310 nan 0.000 0.466 259 A N -0.945 121.964 122.820 0.149 0.000 2.606 259 A HA 0.670 4.989 4.320 -0.001 0.000 0.230 259 A C 1.598 179.327 177.584 0.242 0.000 1.279 259 A CA 0.574 52.760 52.037 0.250 0.000 1.010 259 A CB -0.283 18.831 19.000 0.190 0.000 1.271 259 A HN 1.518 nan 8.150 nan 0.000 0.584 260 G N 0.035 108.926 108.800 0.151 0.000 2.284 260 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.261 260 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.261 260 G C 0.772 175.730 174.900 0.097 0.000 0.997 260 G CA 1.413 46.590 45.100 0.128 0.000 0.621 260 G HN 1.970 nan 8.290 nan 0.000 0.534 261 S N -0.940 114.816 115.700 0.094 0.000 3.132 261 S HA 0.771 5.240 4.470 -0.001 0.000 0.322 261 S C 0.536 175.162 174.600 0.044 0.000 1.124 261 S CA 0.015 58.249 58.200 0.056 0.000 0.906 261 S CB 1.124 64.351 63.200 0.045 0.000 1.349 261 S HN 1.421 nan 8.310 nan 0.000 0.686 262 L N -2.043 119.201 121.223 0.035 0.000 3.366 262 L HA 0.640 4.979 4.340 -0.001 0.000 0.304 262 L C 0.959 177.868 176.870 0.064 0.000 1.292 262 L CA -0.287 54.575 54.840 0.037 0.000 1.012 262 L CB -0.110 41.962 42.059 0.022 0.000 1.414 262 L HN 0.780 nan 8.230 nan 0.000 0.603 263 G N 0.586 109.406 108.800 0.035 0.000 2.776 263 G HA2 0.091 4.050 3.960 -0.001 0.000 0.209 263 G HA3 0.091 4.050 3.960 -0.001 0.000 0.209 263 G C 1.105 176.018 174.900 0.022 0.000 1.145 263 G CA 0.338 45.446 45.100 0.014 0.000 0.791 263 G HN 0.418 nan 8.290 nan 0.000 0.530 264 L N 0.436 121.669 121.223 0.016 0.000 2.766 264 L HA 0.188 4.528 4.340 -0.001 0.000 0.242 264 L C 0.232 177.125 176.870 0.038 0.000 1.136 264 L CA 0.018 54.862 54.840 0.007 0.000 0.933 264 L CB 0.455 42.500 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.324 116.903 114.554 0.042 0.000 2.771 265 T HA 0.368 4.717 4.350 -0.001 0.000 0.291 265 T C -2.504 172.193 174.700 -0.004 0.000 0.954 265 T CA -1.269 60.842 62.100 0.019 0.000 1.045 265 T CB 1.405 70.276 68.868 0.005 0.000 0.917 265 T HN -0.106 nan 8.240 nan 0.000 0.484 266 P HA 0.480 nan 4.420 nan 0.000 0.296 266 P C -0.952 176.333 177.300 -0.025 0.000 1.301 266 P CA -0.749 62.346 63.100 -0.009 0.000 0.862 266 P CB 1.310 33.031 31.700 0.034 0.000 1.046 267 S N 1.266 116.933 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.373 4.470 -0.001 0.000 0.294 267 S C -1.163 173.374 174.600 -0.104 0.000 1.094 267 S CA -0.906 57.241 58.200 -0.088 0.000 0.931 267 S CB 1.621 64.744 63.200 -0.128 0.000 1.093 267 S HN 0.526 nan 8.310 nan 0.000 0.488 268 A N 2.139 124.844 122.820 -0.191 0.000 2.343 268 A HA 0.692 5.012 4.320 -0.001 0.000 0.308 268 A C -0.857 176.402 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.909 52.037 -0.415 0.000 0.751 268 A CB 0.863 19.720 19.000 -0.238 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.389 120.675 118.700 -0.689 0.000 2.609 269 N HA 0.305 5.044 4.740 -0.001 0.000 0.234 269 N C -1.198 173.891 175.510 -0.702 0.000 1.001 269 N CA -0.183 52.520 53.050 -0.580 0.000 0.926 269 N CB 1.161 39.402 38.487 -0.411 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.459 121.557 120.570 -0.787 0.000 2.416 270 I HA 0.247 4.416 4.170 -0.001 0.000 0.288 270 I C 1.250 176.788 176.117 -0.964 0.000 1.051 270 I CA -0.131 60.653 61.300 -0.860 0.000 1.375 270 I CB 0.956 38.344 38.000 -1.020 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.516 271 G N 3.970 112.406 108.800 -0.607 0.000 2.667 271 G HA2 0.239 4.198 3.960 -0.001 0.000 0.310 271 G HA3 0.239 4.198 3.960 -0.001 0.000 0.310 271 G C 0.812 175.639 174.900 -0.121 0.000 1.259 271 G CA -0.222 44.635 45.100 -0.406 0.000 1.019 271 G HN 0.598 nan 8.290 nan 0.000 0.496 272 H N -0.074 119.141 119.070 0.242 0.000 2.290 272 H HA -0.119 4.436 4.556 -0.001 0.000 0.298 272 H C 2.212 177.669 175.328 0.215 0.000 1.087 272 H CA 2.162 58.399 56.048 0.316 0.000 1.291 272 H CB 0.346 30.279 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.710 119.871 120.400 0.303 0.000 2.435 273 K HA 0.194 4.513 4.320 -0.001 0.000 0.199 273 K C 0.469 177.195 176.600 0.209 0.000 1.153 273 K CA 0.049 56.479 56.287 0.237 0.000 0.974 273 K CB 0.765 33.382 32.500 0.194 0.000 0.997 273 K HN -0.061 nan 8.250 nan 0.000 0.547 274 I N 0.913 121.574 120.570 0.152 0.000 3.062 274 I HA 0.311 4.481 4.170 -0.001 0.000 0.318 274 I C -0.394 175.707 176.117 -0.025 0.000 1.026 274 I CA -0.615 60.727 61.300 0.070 0.000 1.096 274 I CB 1.991 39.989 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.869 117.494 115.700 -0.125 0.000 2.570 275 S HA 0.593 5.062 4.470 -0.001 0.000 0.286 275 S C -1.092 173.259 174.600 -0.414 0.000 1.143 275 S CA -0.527 57.455 58.200 -0.363 0.000 0.921 275 S CB 0.954 63.851 63.200 -0.506 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.961 123.178 120.570 -0.588 0.000 2.474 276 I HA 0.557 4.726 4.170 -0.001 0.000 0.294 276 I C -1.344 174.365 176.117 -0.679 0.000 1.005 276 I CA -0.670 60.362 61.300 -0.447 0.000 1.113 276 I CB 1.523 39.337 38.000 -0.310 0.000 1.289 276 I HN 0.492 nan 8.210 nan 0.000 0.436 277 F N 4.058 123.868 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.940 4.527 -0.001 0.000 0.341 277 F C 0.191 175.855 175.800 -0.226 0.000 1.130 277 F CA -0.560 57.313 58.000 -0.212 0.000 0.962 277 F CB 1.450 40.344 39.000 -0.178 0.000 1.171 277 F HN 0.454 nan 8.300 nan 0.000 0.436 278 E N 1.712 121.856 120.200 -0.093 0.000 2.392 278 E HA 0.878 5.228 4.350 -0.001 0.000 0.269 278 E C -1.492 175.011 176.600 -0.161 0.000 0.924 278 E CA -1.558 54.750 56.400 -0.154 0.000 0.784 278 E CB 2.135 31.728 29.700 -0.179 0.000 1.292 278 E HN 0.520 nan 8.360 nan 0.000 0.447 279 A N 0.793 123.472 122.820 -0.236 0.000 2.316 279 A HA 0.424 4.743 4.320 -0.001 0.000 0.284 279 A C 0.767 178.108 177.584 -0.406 0.000 1.115 279 A CA -0.440 51.390 52.037 -0.344 0.000 0.812 279 A CB 0.820 19.497 19.000 -0.540 0.000 1.064 279 A HN 0.778 nan 8.150 nan 0.000 0.489 280 V N -0.276 119.439 119.914 -0.331 0.000 3.647 280 V HA 0.149 4.268 4.120 -0.001 0.000 0.279 280 V C 0.730 176.722 176.094 -0.170 0.000 1.314 280 V CA 0.778 62.950 62.300 -0.213 0.000 1.125 280 V CB -2.342 29.411 31.823 -0.116 0.000 0.907 280 V HN 0.930 nan 8.190 nan 0.000 0.434 281 H N 0.361 119.404 119.070 -0.046 0.000 2.581 281 H HA 0.744 5.300 4.556 -0.001 0.000 0.369 281 H C 0.855 176.158 175.328 -0.042 0.000 1.351 281 H CA -0.094 55.928 56.048 -0.043 0.000 1.434 281 H CB -0.029 29.703 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.957 107.959 108.800 0.194 0.000 2.509 282 G HA2 0.249 4.208 3.960 -0.001 0.000 0.269 282 G HA3 0.249 4.208 3.960 -0.001 0.000 0.269 282 G C 0.300 175.282 174.900 0.136 0.000 1.416 282 G CA -0.345 44.817 45.100 0.104 0.000 1.052 282 G HN 0.654 nan 8.290 nan 0.000 0.542 283 S N -0.157 115.579 115.700 0.060 0.000 2.558 283 S HA 0.308 4.778 4.470 -0.001 0.000 0.217 283 S C 1.516 176.128 174.600 0.020 0.000 0.975 283 S CA 0.670 58.896 58.200 0.044 0.000 0.912 283 S CB 0.069 63.281 63.200 0.021 0.000 0.776 283 S HN 1.800 nan 8.310 nan 0.000 0.526 284 A N 2.629 125.453 122.820 0.007 0.000 2.208 284 A HA -0.146 4.174 4.320 -0.001 0.000 0.277 284 A C -0.494 177.078 177.584 -0.020 0.000 1.377 284 A CA 0.726 52.750 52.037 -0.023 0.000 0.758 284 A CB -1.353 17.610 19.000 -0.062 0.000 1.122 284 A HN 0.462 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.854 178.146 177.300 -0.013 0.000 1.148 285 P CA 1.534 64.628 63.100 -0.009 0.000 0.803 285 P CB -0.044 31.653 31.700 -0.005 0.000 0.782 286 D N -0.937 119.453 120.400 -0.017 0.000 2.347 286 D HA -0.030 4.609 4.640 -0.001 0.000 0.213 286 D C 1.510 177.797 176.300 -0.022 0.000 0.985 286 D CA 0.204 54.193 54.000 -0.017 0.000 0.879 286 D CB -0.403 40.387 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.729 121.281 120.570 -0.029 0.000 4.082 287 I HA 0.230 4.400 4.170 -0.001 0.000 0.337 287 I C 0.289 176.386 176.117 -0.033 0.000 1.352 287 I CA -0.513 60.766 61.300 -0.036 0.000 1.097 287 I CB 0.296 38.264 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.042 122.763 122.820 -0.026 0.000 2.454 288 A HA 0.530 4.850 4.320 -0.001 0.000 0.260 288 A C 1.495 179.069 177.584 -0.017 0.000 1.106 288 A CA 0.564 52.588 52.037 -0.021 0.000 0.780 288 A CB -0.451 18.541 19.000 -0.014 0.000 1.044 288 A HN 0.792 nan 8.150 nan 0.000 0.498 289 G N 1.766 110.555 108.800 -0.017 0.000 2.317 289 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.227 289 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.227 289 G C 0.836 175.728 174.900 -0.014 0.000 1.042 289 G CA 0.661 45.752 45.100 -0.014 0.000 0.623 289 G HN 0.741 nan 8.290 nan 0.000 0.509 290 Q N 0.203 119.993 119.800 -0.017 0.000 2.482 290 Q HA 0.316 4.655 4.340 -0.001 0.000 0.209 290 Q C 0.944 176.934 176.000 -0.016 0.000 0.961 290 Q CA 0.608 56.402 55.803 -0.015 0.000 0.945 290 Q CB 0.189 28.916 28.738 -0.017 0.000 1.012 290 Q HN 0.528 nan 8.270 nan 0.000 0.515 291 D N -0.297 120.092 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.475 4.640 -0.001 0.000 0.228 291 D C -0.115 176.168 176.300 -0.027 0.000 1.122 291 D CA 0.855 54.844 54.000 -0.018 0.000 0.758 291 D CB -0.715 40.081 40.800 -0.006 0.000 1.094 291 D HN 0.347 nan 8.370 nan 0.000 0.434 292 K N -0.865 119.508 120.400 -0.044 0.000 2.373 292 K HA 0.452 4.771 4.320 -0.001 0.000 0.200 292 K C 1.111 177.650 176.600 -0.101 0.000 1.054 292 K CA 0.249 56.499 56.287 -0.062 0.000 1.065 292 K CB 0.788 33.254 32.500 -0.056 0.000 0.886 292 K HN 0.242 nan 8.250 nan 0.000 0.546 293 A N 2.310 125.068 122.820 -0.103 0.000 2.504 293 A HA -0.005 4.314 4.320 -0.001 0.000 0.242 293 A C 0.089 177.555 177.584 -0.197 0.000 1.100 293 A CA 0.278 52.226 52.037 -0.147 0.000 0.786 293 A CB 0.007 18.939 19.000 -0.114 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.090 118.638 118.700 -0.254 0.000 2.623 294 N HA 0.315 5.055 4.740 -0.001 0.000 0.256 294 N C -2.043 173.329 175.510 -0.230 0.000 1.045 294 N CA -2.124 50.733 53.050 -0.321 0.000 0.863 294 N CB 1.402 39.668 38.487 -0.370 0.000 1.182 294 N HN 0.194 nan 8.380 nan 0.000 0.523 295 P HA -0.134 nan 4.420 nan 0.000 0.220 295 P C 0.933 178.251 177.300 0.030 0.000 1.144 295 P CA 1.084 64.180 63.100 -0.006 0.000 0.800 295 P CB 0.223 31.974 31.700 0.084 0.000 0.772 296 T N 0.362 114.888 114.554 -0.047 0.000 2.653 296 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 296 T C 2.009 176.744 174.700 0.059 0.000 1.035 296 T CA 2.073 64.194 62.100 0.036 0.000 1.154 296 T CB -0.877 67.964 68.868 -0.045 0.000 0.862 296 T HN 0.172 nan 8.240 nan 0.000 0.441 297 A N 1.464 124.318 122.820 0.057 0.000 1.841 297 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 297 A C 2.281 179.902 177.584 0.061 0.000 1.199 297 A CA 1.755 53.851 52.037 0.097 0.000 0.621 297 A CB -1.072 18.086 19.000 0.263 0.000 0.835 297 A HN 0.399 nan 8.150 nan 0.000 0.445 298 L N -1.024 120.243 121.223 0.072 0.000 2.042 298 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 298 L C 2.208 179.087 176.870 0.015 0.000 1.076 298 L CA 1.681 56.521 54.840 -0.000 0.000 0.749 298 L CB -0.763 41.293 42.059 -0.004 0.000 0.893 298 L HN 0.301 nan 8.230 nan 0.000 0.432 299 L N -0.775 120.488 121.223 0.066 0.000 2.042 299 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 299 L C 2.423 179.364 176.870 0.118 0.000 1.076 299 L CA 1.824 56.732 54.840 0.113 0.000 0.749 299 L CB -0.869 41.288 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.795 119.485 121.223 0.095 0.000 2.141 300 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 300 L C 2.338 179.253 176.870 0.075 0.000 1.094 300 L CA 0.877 55.771 54.840 0.089 0.000 0.763 300 L CB -0.493 41.614 42.059 0.080 0.000 0.908 300 L HN 0.172 nan 8.230 nan 0.000 0.437 301 S N -0.571 115.161 115.700 0.054 0.000 2.402 301 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 301 S C 2.183 176.784 174.600 0.001 0.000 1.021 301 S CA 1.323 59.558 58.200 0.059 0.000 0.974 301 S CB -0.117 63.103 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.666 117.376 115.700 0.016 0.000 2.356 302 S HA -0.085 4.385 4.470 -0.001 0.000 0.223 302 S C 2.077 176.740 174.600 0.106 0.000 1.032 302 S CA 1.233 59.474 58.200 0.069 0.000 1.005 302 S CB -0.620 62.706 63.200 0.209 0.000 0.867 302 S HN 0.359 nan 8.310 nan 0.000 0.449 303 V N 2.775 122.757 119.914 0.114 0.000 2.233 303 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 303 V C 2.389 178.480 176.094 -0.005 0.000 1.050 303 V CA 2.033 64.374 62.300 0.069 0.000 1.010 303 V CB -0.855 31.016 31.823 0.079 0.000 0.637 303 V HN 0.455 nan 8.190 nan 0.000 0.444 304 M N -1.110 118.493 119.600 0.005 0.000 2.116 304 M HA -0.351 4.129 4.480 -0.001 0.000 0.255 304 M C 2.309 178.441 176.300 -0.280 0.000 1.075 304 M CA 2.564 57.874 55.300 0.016 0.000 1.087 304 M CB -0.530 32.175 32.600 0.176 0.000 1.340 304 M HN 0.417 nan 8.290 nan 0.000 0.402 305 M N 0.261 119.430 119.600 -0.719 0.000 2.077 305 M HA -0.218 4.261 4.480 -0.001 0.000 0.261 305 M C 1.944 177.963 176.300 -0.467 0.000 1.070 305 M CA 1.635 56.197 55.300 -1.230 0.000 1.125 305 M CB -0.078 31.904 32.600 -1.030 0.000 1.339 305 M HN 0.154 nan 8.290 nan 0.000 0.409 306 L N 1.627 122.720 121.223 -0.216 0.000 1.976 306 L HA -0.335 4.004 4.340 -0.001 0.000 0.223 306 L C 2.242 179.047 176.870 -0.109 0.000 1.081 306 L CA 2.026 56.790 54.840 -0.126 0.000 0.784 306 L CB -1.884 40.144 42.059 -0.052 0.000 0.896 306 L HN 0.445 nan 8.230 nan 0.000 0.438 307 N N -1.389 117.278 118.700 -0.054 0.000 2.061 307 N HA -0.279 4.461 4.740 -0.001 0.000 0.193 307 N C 1.940 177.466 175.510 0.026 0.000 1.030 307 N CA 1.650 54.697 53.050 -0.005 0.000 0.856 307 N CB -0.564 37.939 38.487 0.027 0.000 1.023 307 N HN 0.579 nan 8.380 nan 0.000 0.424 308 H N 0.552 119.595 119.070 -0.046 0.000 2.457 308 H HA -0.006 4.549 4.556 -0.001 0.000 0.297 308 H C 1.756 177.075 175.328 -0.015 0.000 1.092 308 H CA 1.073 57.148 56.048 0.045 0.000 1.309 308 H CB 0.154 30.021 29.762 0.174 0.000 1.382 308 H HN 0.236 nan 8.280 nan 0.000 0.535 309 M N -1.225 118.239 119.600 -0.227 0.000 2.476 309 M HA 0.058 4.538 4.480 -0.001 0.000 0.262 309 M C 1.679 177.939 176.300 -0.067 0.000 1.111 309 M CA 1.014 56.134 55.300 -0.300 0.000 1.127 309 M CB 0.888 33.173 32.600 -0.525 0.000 1.376 309 M HN 0.523 nan 8.290 nan 0.000 0.465 310 G N 0.272 109.030 108.800 -0.069 0.000 2.211 310 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.201 310 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.201 310 G C 0.318 175.211 174.900 -0.011 0.000 0.997 310 G CA -0.509 44.580 45.100 -0.018 0.000 0.652 310 G HN 0.340 nan 8.290 nan 0.000 0.500 311 L N 2.909 124.107 121.223 -0.042 0.000 2.912 311 L HA 0.154 4.494 4.340 -0.001 0.000 0.246 311 L C 2.268 179.164 176.870 0.043 0.000 1.371 311 L CA 0.386 55.234 54.840 0.013 0.000 1.196 311 L CB -1.041 40.981 42.059 -0.061 0.000 1.596 311 L HN 0.205 nan 8.230 nan 0.000 0.429 312 T N -0.189 114.377 114.554 0.021 0.000 2.564 312 T HA -0.277 4.073 4.350 -0.001 0.000 0.264 312 T C 1.744 176.446 174.700 0.004 0.000 1.100 312 T CA 2.196 64.300 62.100 0.007 0.000 1.171 312 T CB -0.235 68.632 68.868 -0.002 0.000 0.863 312 T HN 0.551 nan 8.240 nan 0.000 0.430 313 N N 0.842 119.539 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.581 4.740 -0.001 0.000 0.193 313 N C 1.743 177.176 175.510 -0.128 0.000 1.021 313 N CA 1.783 54.787 53.050 -0.078 0.000 0.862 313 N CB -0.680 37.733 38.487 -0.123 0.000 1.018 313 N HN 0.602 nan 8.380 nan 0.000 0.429 314 H N 0.699 119.722 119.070 -0.079 0.000 2.357 314 H HA 0.135 4.691 4.556 -0.001 0.000 0.301 314 H C 2.146 177.403 175.328 -0.119 0.000 1.082 314 H CA 1.534 57.509 56.048 -0.122 0.000 1.342 314 H CB -0.222 29.431 29.762 -0.180 0.000 1.389 314 H HN 0.297 nan 8.280 nan 0.000 0.511 315 A N 1.050 123.889 122.820 0.031 0.000 1.851 315 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 315 A C 1.838 179.425 177.584 0.005 0.000 1.195 315 A CA 2.087 54.129 52.037 0.007 0.000 0.622 315 A CB -0.559 18.444 19.000 0.005 0.000 0.831 315 A HN 0.361 nan 8.150 nan 0.000 0.444 316 D N -0.771 119.625 120.400 -0.005 0.000 2.158 316 D HA -0.208 4.432 4.640 -0.001 0.000 0.197 316 D C 2.006 178.296 176.300 -0.016 0.000 0.995 316 D CA 1.565 55.559 54.000 -0.009 0.000 0.846 316 D CB -0.480 40.309 40.800 -0.019 0.000 0.941 316 D HN 0.736 nan 8.370 nan 0.000 0.456 317 Q N 0.284 120.061 119.800 -0.038 0.000 2.020 317 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 317 Q C 2.211 178.199 176.000 -0.021 0.000 0.982 317 Q CA 1.193 56.967 55.803 -0.048 0.000 0.838 317 Q CB -0.122 28.559 28.738 -0.095 0.000 0.899 317 Q HN 0.308 nan 8.270 nan 0.000 0.423 318 I N 0.334 120.899 120.570 -0.009 0.000 2.676 318 I HA -0.192 3.977 4.170 -0.001 0.000 0.259 318 I C 2.531 178.675 176.117 0.045 0.000 1.194 318 I CA 0.773 62.085 61.300 0.021 0.000 1.473 318 I CB -0.250 37.769 38.000 0.031 0.000 1.096 318 I HN 0.409 nan 8.210 nan 0.000 0.443 319 Q N 1.229 121.052 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.224 4.340 -0.001 0.000 0.195 319 Q C 1.949 177.971 176.000 0.037 0.000 0.974 319 Q CA 0.834 56.667 55.803 0.049 0.000 0.846 319 Q CB 0.012 28.781 28.738 0.052 0.000 0.943 319 Q HN 0.285 nan 8.270 nan 0.000 0.516 320 N N 0.522 119.235 118.700 0.023 0.000 2.036 320 N HA -0.142 4.597 4.740 -0.001 0.000 0.195 320 N C 0.589 176.107 175.510 0.013 0.000 1.037 320 N CA 1.672 54.732 53.050 0.017 0.000 0.855 320 N CB -0.177 38.314 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.649 122.173 122.820 0.003 0.000 2.710 321 A HA 0.587 4.906 4.320 -0.001 0.000 0.253 321 A C 0.578 178.162 177.584 -0.000 0.000 1.658 321 A CA 0.087 52.122 52.037 -0.003 0.000 0.851 321 A CB -0.385 18.607 19.000 -0.014 0.000 1.658 321 A HN 0.659 nan 8.150 nan 0.000 0.585 322 V N -2.945 116.959 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.716 4.120 -0.001 0.000 0.287 322 V C 1.633 177.715 176.094 -0.020 0.000 2.464 322 V CA 1.799 64.080 62.300 -0.031 0.000 2.170 322 V CB -2.482 29.335 31.823 -0.011 0.000 1.557 322 V HN 2.024 nan 8.190 nan 0.000 0.488 323 L N -2.960 118.243 121.223 -0.034 0.000 2.403 323 L HA -0.384 3.956 4.340 -0.001 0.000 0.237 323 L C 2.241 179.162 176.870 0.086 0.000 1.138 323 L CA 2.953 57.813 54.840 0.033 0.000 0.841 323 L CB -2.040 40.122 42.059 0.172 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.483 114.267 115.700 0.084 0.000 2.387 324 S HA -0.236 4.234 4.470 -0.001 0.000 0.230 324 S C 1.934 176.574 174.600 0.066 0.000 1.035 324 S CA 2.133 60.384 58.200 0.084 0.000 1.014 324 S CB -0.381 62.860 63.200 0.069 0.000 0.836 324 S HN 0.707 nan 8.310 nan 0.000 0.466 325 T N 0.691 115.266 114.554 0.035 0.000 3.009 325 T HA 0.119 4.469 4.350 -0.001 0.000 0.258 325 T C 1.659 176.363 174.700 0.006 0.000 1.063 325 T CA 0.845 62.958 62.100 0.021 0.000 1.139 325 T CB -0.204 68.667 68.868 0.006 0.000 0.890 325 T HN 0.510 nan 8.240 nan 0.000 0.471 326 I N 0.913 121.462 120.570 -0.035 0.000 2.830 326 I HA 0.308 4.478 4.170 -0.001 0.000 0.263 326 I C 1.797 177.908 176.117 -0.011 0.000 1.230 326 I CA 0.984 62.229 61.300 -0.091 0.000 1.480 326 I CB -0.348 37.489 38.000 -0.271 0.000 1.095 326 I HN 0.090 nan 8.210 nan 0.000 0.455 327 A N 0.411 123.287 122.820 0.093 0.000 2.281 327 A HA 0.341 4.660 4.320 -0.001 0.000 0.231 327 A C 0.686 178.350 177.584 0.133 0.000 1.317 327 A CA 0.133 52.288 52.037 0.198 0.000 0.959 327 A CB -0.966 18.170 19.000 0.227 0.000 0.900 327 A HN 0.408 nan 8.150 nan 0.000 0.497 328 S N 0.095 115.847 115.700 0.087 0.000 2.733 328 S HA 0.629 5.099 4.470 -0.001 0.000 0.307 328 S C -0.090 174.543 174.600 0.055 0.000 1.127 328 S CA 0.009 58.252 58.200 0.072 0.000 1.097 328 S CB 1.156 64.389 63.200 0.055 0.000 1.003 328 S HN 1.569 nan 8.310 nan 0.000 0.477 329 G N 4.724 113.562 108.800 0.063 0.000 3.306 329 G HA2 0.020 3.980 3.960 -0.001 0.000 0.672 329 G HA3 0.020 3.980 3.960 -0.001 0.000 0.672 329 G C -2.860 172.081 174.900 0.068 0.000 1.212 329 G CA -1.012 44.120 45.100 0.053 0.000 1.150 329 G HN 0.402 nan 8.290 nan 0.000 0.509 330 P HA -0.042 nan 4.420 nan 0.000 0.228 330 P C 1.823 179.161 177.300 0.064 0.000 1.151 330 P CA 1.348 64.490 63.100 0.070 0.000 0.770 330 P CB 0.311 32.047 31.700 0.060 0.000 0.786 331 E N -0.636 119.596 120.200 0.054 0.000 2.106 331 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 331 E C 0.754 177.394 176.600 0.067 0.000 0.984 331 E CA 0.951 57.381 56.400 0.049 0.000 0.806 331 E CB -0.779 28.942 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.069 119.817 118.700 0.080 0.000 2.295 332 N HA 0.070 4.809 4.740 -0.001 0.000 0.273 332 N C 0.376 176.005 175.510 0.199 0.000 1.318 332 N CA -0.067 53.063 53.050 0.134 0.000 0.935 332 N CB -0.028 38.511 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.612 119.088 120.500 0.333 0.000 3.672 333 R HA -0.136 4.203 4.340 -0.001 0.000 0.560 333 R C -0.614 175.724 176.300 0.063 0.000 0.241 333 R CA 0.748 56.971 56.100 0.206 0.000 1.736 333 R CB -1.941 28.422 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.117 113.371 114.554 -0.110 0.000 2.858 334 T HA 0.471 4.820 4.350 -0.001 0.000 0.285 334 T C 1.425 176.068 174.700 -0.097 0.000 1.052 334 T CA -0.282 61.735 62.100 -0.139 0.000 1.009 334 T CB 1.688 70.388 68.868 -0.280 0.000 1.241 334 T HN 0.663 nan 8.240 nan 0.000 0.542 335 G N 1.027 109.776 108.800 -0.084 0.000 2.450 335 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 335 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 335 G C 1.126 175.989 174.900 -0.062 0.000 1.130 335 G CA 1.129 46.196 45.100 -0.055 0.000 0.760 335 G HN 0.898 nan 8.290 nan 0.000 0.557 336 D N 0.372 120.702 120.400 -0.116 0.000 2.350 336 D HA -0.068 4.572 4.640 -0.001 0.000 0.216 336 D C 1.634 177.838 176.300 -0.160 0.000 0.968 336 D CA 0.439 54.360 54.000 -0.132 0.000 0.894 336 D CB -0.183 40.502 40.800 -0.191 0.000 0.909 336 D HN 0.399 nan 8.370 nan 0.000 0.520 337 L N -0.532 120.594 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.794 4.340 -0.001 0.000 0.279 337 L C 1.095 178.037 176.870 0.119 0.000 1.287 337 L CA -0.011 54.744 54.840 -0.142 0.000 1.024 337 L CB 0.507 42.352 42.059 -0.357 0.000 1.409 337 L HN 0.042 nan 8.230 nan 0.000 0.580 338 A N -0.531 122.347 122.820 0.098 0.000 4.109 338 A HA -0.204 4.115 4.320 -0.001 0.000 0.250 338 A C 1.283 178.901 177.584 0.057 0.000 0.772 338 A CA 0.902 52.993 52.037 0.090 0.000 1.320 338 A CB -2.168 16.908 19.000 0.127 0.000 1.076 338 A HN 0.563 nan 8.150 nan 0.000 0.723 339 G N -1.312 107.518 108.800 0.049 0.000 2.794 339 G HA2 0.379 4.338 3.960 -0.001 0.000 0.249 339 G HA3 0.379 4.338 3.960 -0.001 0.000 0.249 339 G C 0.988 175.906 174.900 0.030 0.000 1.236 339 G CA 1.310 46.437 45.100 0.046 0.000 0.880 339 G HN 1.725 nan 8.290 nan 0.000 0.586 340 T N -3.055 111.522 114.554 0.040 0.000 2.975 340 T HA 0.568 4.917 4.350 -0.001 0.000 0.257 340 T C 1.051 175.772 174.700 0.035 0.000 1.003 340 T CA 0.668 62.786 62.100 0.030 0.000 0.932 340 T CB 0.202 69.089 68.868 0.031 0.000 1.087 340 T HN 0.934 nan 8.240 nan 0.000 0.512 341 A N 1.838 124.692 122.820 0.057 0.000 2.366 341 A HA 0.594 4.913 4.320 -0.001 0.000 0.249 341 A C 0.672 178.290 177.584 0.056 0.000 1.084 341 A CA -0.113 51.971 52.037 0.079 0.000 0.794 341 A CB 0.241 19.332 19.000 0.151 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.643 113.949 114.554 0.062 0.000 2.881 342 T HA 0.314 4.664 4.350 -0.001 0.000 0.278 342 T C 1.459 176.199 174.700 0.067 0.000 0.982 342 T CA 0.379 62.502 62.100 0.039 0.000 0.989 342 T CB 0.673 69.560 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.017 116.589 114.554 0.029 0.000 2.720 343 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 343 T C 2.236 176.999 174.700 0.106 0.000 1.037 343 T CA 1.973 64.102 62.100 0.048 0.000 1.144 343 T CB -0.522 68.349 68.868 0.006 0.000 0.864 343 T HN 0.617 nan 8.240 nan 0.000 0.444 344 S N 1.624 117.366 115.700 0.070 0.000 2.351 344 S HA -0.149 4.320 4.470 -0.001 0.000 0.220 344 S C 2.519 177.168 174.600 0.082 0.000 1.035 344 S CA 1.718 59.956 58.200 0.064 0.000 1.031 344 S CB -0.544 62.680 63.200 0.040 0.000 0.928 344 S HN 0.774 nan 8.310 nan 0.000 0.433 345 S N 0.859 116.610 115.700 0.085 0.000 2.423 345 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 345 S C 1.640 176.300 174.600 0.101 0.000 1.014 345 S CA 0.686 58.932 58.200 0.076 0.000 0.965 345 S CB -0.674 62.566 63.200 0.067 0.000 0.785 345 S HN 0.430 nan 8.310 nan 0.000 0.495 346 F N 3.693 123.646 119.950 0.006 0.000 2.146 346 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 346 F C 2.525 178.336 175.800 0.018 0.000 1.096 346 F CA 1.854 59.859 58.000 0.008 0.000 1.275 346 F CB -0.838 38.162 39.000 0.001 0.000 1.008 346 F HN 0.316 nan 8.300 nan 0.000 0.480 347 T N -0.398 114.241 114.554 0.142 0.000 2.777 347 T HA -0.196 4.153 4.350 -0.001 0.000 0.266 347 T C 1.688 176.384 174.700 -0.006 0.000 1.040 347 T CA 1.450 63.593 62.100 0.071 0.000 1.141 347 T CB -0.668 68.266 68.868 0.110 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.430 122.630 120.200 -0.000 0.000 2.072 348 E HA 0.056 4.405 4.350 -0.001 0.000 0.190 348 E C 2.576 179.144 176.600 -0.053 0.000 0.982 348 E CA 0.922 57.314 56.400 -0.013 0.000 0.803 348 E CB -0.515 29.187 29.700 0.003 0.000 0.755 348 E HN 0.551 nan 8.360 nan 0.000 0.453 349 A N 1.710 124.480 122.820 -0.083 0.000 2.024 349 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 349 A C 2.479 179.947 177.584 -0.194 0.000 1.164 349 A CA 1.210 53.172 52.037 -0.125 0.000 0.643 349 A CB -0.654 18.267 19.000 -0.132 0.000 0.806 349 A HN 0.170 nan 8.150 nan 0.000 0.451 350 V N 0.159 119.916 119.914 -0.263 0.000 2.255 350 V HA -0.196 3.923 4.120 -0.001 0.000 0.243 350 V C 2.364 178.391 176.094 -0.111 0.000 1.038 350 V CA 1.776 63.923 62.300 -0.254 0.000 1.008 350 V CB -0.485 31.161 31.823 -0.294 0.000 0.645 350 V HN 0.587 nan 8.190 nan 0.000 0.449 351 I N 0.006 120.539 120.570 -0.062 0.000 2.399 351 I HA -0.270 3.900 4.170 -0.001 0.000 0.254 351 I C 2.531 178.633 176.117 -0.025 0.000 1.146 351 I CA 1.289 62.578 61.300 -0.019 0.000 1.412 351 I CB -0.564 37.440 38.000 0.007 0.000 1.076 351 I HN 0.365 nan 8.210 nan 0.000 0.432 352 K N 1.448 121.824 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 352 K C 1.735 178.316 176.600 -0.032 0.000 1.049 352 K CA 1.292 57.560 56.287 -0.032 0.000 0.929 352 K CB -0.516 31.962 32.500 -0.037 0.000 0.714 352 K HN 0.471 nan 8.250 nan 0.000 0.440 353 R N 1.457 121.931 120.500 -0.043 0.000 2.335 353 R HA 0.125 4.464 4.340 -0.001 0.000 0.223 353 R C 1.036 177.317 176.300 -0.031 0.000 0.940 353 R CA -0.172 55.906 56.100 -0.036 0.000 1.086 353 R CB -0.819 29.456 30.300 -0.042 0.000 1.073 353 R HN 0.052 nan 8.270 nan 0.000 0.504 354 L N 0.000 121.206 121.223 -0.028 0.000 2.949 354 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 354 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 354 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502