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_N 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 1.808 121.607 119.800 -0.000 0.000 2.354 5 Q HA 0.357 4.698 4.340 0.002 0.000 0.244 5 Q C -2.329 173.683 176.000 0.021 0.000 0.969 5 Q CA -1.950 53.855 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 0.217 nan 8.270 nan 0.000 0.461 6 P HA -0.061 nan 4.420 nan 0.000 0.260 6 P C 0.408 177.766 177.300 0.096 0.000 1.185 6 P CA 0.381 63.468 63.100 -0.021 0.000 0.763 6 P CB 0.552 32.092 31.700 -0.267 0.000 0.776 7 S N 4.265 120.034 115.700 0.114 0.000 2.402 7 S HA -0.179 4.292 4.470 0.002 0.000 0.233 7 S C 1.727 176.456 174.600 0.215 0.000 1.030 7 S CA 1.004 59.294 58.200 0.150 0.000 1.003 7 S CB -0.598 62.689 63.200 0.145 0.000 0.813 7 S HN 0.301 nan 8.310 nan 0.000 0.477 8 I N 1.132 121.864 120.570 0.271 0.000 2.202 8 I HA -0.024 4.148 4.170 0.002 0.000 0.242 8 I C 2.126 178.488 176.117 0.408 0.000 1.091 8 I CA 1.664 63.185 61.300 0.368 0.000 1.368 8 I CB -1.384 36.890 38.000 0.457 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.538 110.611 108.800 0.456 0.000 3.936 9 G HA2 0.077 4.038 3.960 0.002 0.000 0.296 9 G HA3 0.077 4.038 3.960 0.002 0.000 0.296 9 G C 0.313 175.467 174.900 0.424 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 4.284 4.340 0.002 0.000 0.291 10 R C -0.346 176.062 176.300 0.180 0.000 0.974 10 R CA -0.295 55.919 56.100 0.190 0.000 1.077 10 R CB 0.029 30.414 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.686 121.909 120.300 -0.129 0.000 2.526 11 Y HA -0.055 4.496 4.550 0.002 0.000 0.330 11 Y C 0.183 176.076 175.900 -0.012 0.000 1.156 11 Y CA 0.259 58.294 58.100 -0.108 0.000 1.419 11 Y CB 0.819 39.102 38.460 -0.294 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.129 121.489 114.554 -0.324 0.000 3.151 12 T HA 0.186 4.537 4.350 0.002 0.000 0.332 12 T C 1.058 175.325 174.700 -0.722 0.000 1.245 12 T CA 0.037 61.918 62.100 -0.364 0.000 1.019 12 T CB 0.303 69.096 68.868 -0.125 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.506 110.863 108.800 -0.738 0.000 2.509 13 G HA2 -0.133 3.829 3.960 0.002 0.000 0.180 13 G HA3 -0.133 3.829 3.960 0.002 0.000 0.180 13 G C 0.387 175.248 174.900 -0.066 0.000 1.446 13 G CA 0.512 45.332 45.100 -0.467 0.000 0.888 13 G HN 0.815 nan 8.290 nan 0.000 0.536 14 K N -0.274 120.143 120.400 0.028 0.000 5.946 14 K HA -0.115 4.206 4.320 0.002 0.000 0.541 14 K C -2.839 173.667 176.600 -0.157 0.000 1.298 14 K CA 0.421 56.672 56.287 -0.061 0.000 1.487 14 K CB -1.421 31.051 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 -0.296 176.849 177.300 -0.258 0.000 1.216 15 P CA -0.273 62.446 63.100 -0.635 0.000 0.776 15 P CB 0.476 31.695 31.700 -0.801 0.000 0.881 16 N N 4.950 123.554 118.700 -0.160 0.000 2.394 16 N HA -0.051 4.691 4.740 0.002 0.000 0.282 16 N C -1.496 173.961 175.510 -0.088 0.000 1.351 16 N CA -1.020 51.981 53.050 -0.082 0.000 0.936 16 N CB -0.269 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 1.250 178.519 177.300 -0.052 0.000 1.150 17 P CA 1.474 64.535 63.100 -0.065 0.000 0.841 17 P CB 0.067 31.739 31.700 -0.046 0.000 0.784 18 S N -2.394 113.281 115.700 -0.041 0.000 2.406 18 S HA -0.033 4.438 4.470 0.002 0.000 0.228 18 S C 0.904 175.482 174.600 -0.037 0.000 1.020 18 S CA 0.940 59.121 58.200 -0.031 0.000 0.965 18 S CB -1.139 62.049 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 5.003 4.350 0.002 0.000 0.288 19 T C 1.212 175.864 174.700 -0.080 0.000 1.033 19 T CA -0.358 61.710 62.100 -0.053 0.000 1.033 19 T CB 1.444 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 0.626 109.380 108.800 -0.076 0.000 2.535 20 G HA2 -0.045 3.917 3.960 0.002 0.000 0.218 20 G HA3 -0.045 3.917 3.960 0.002 0.000 0.218 20 G C 0.403 175.214 174.900 -0.149 0.000 1.122 20 G CA 0.463 45.504 45.100 -0.098 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.549 21 K N -0.680 119.641 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.785 4.320 0.002 0.000 0.255 21 K C -0.976 175.527 176.600 -0.162 0.000 0.988 21 K CA -0.702 55.513 56.287 -0.120 0.000 0.915 21 K CB 1.063 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 0.337 120.604 120.300 -0.055 0.000 2.335 22 Y HA 0.138 4.689 4.550 0.002 0.000 0.323 22 Y C 0.614 176.494 175.900 -0.033 0.000 1.224 22 Y CA -0.385 57.712 58.100 -0.006 0.000 1.241 22 Y CB 1.347 39.832 38.460 0.041 0.000 1.235 22 Y HN 0.490 nan 8.280 nan 0.000 0.492 23 T N 0.520 115.197 114.554 0.204 0.000 2.795 23 T HA 0.659 5.010 4.350 0.002 0.000 0.282 23 T C -0.779 174.018 174.700 0.161 0.000 0.980 23 T CA -0.784 61.394 62.100 0.130 0.000 1.012 23 T CB 0.961 69.898 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.619 122.627 119.914 0.158 0.000 2.577 24 V HA 0.390 4.511 4.120 0.002 0.000 0.303 24 V C 0.123 176.433 176.094 0.361 0.000 1.042 24 V CA -0.959 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 3.564 119.401 115.700 0.228 0.000 2.564 25 S HA 0.367 4.838 4.470 0.002 0.000 0.278 25 S C 0.312 175.021 174.600 0.183 0.000 1.333 25 S CA -0.087 58.229 58.200 0.192 0.000 1.048 25 S CB 0.957 64.203 63.200 0.076 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.203 122.174 119.950 0.035 0.000 2.293 26 F HA 0.416 4.944 4.527 0.002 0.000 0.272 26 F C 0.526 176.258 175.800 -0.113 0.000 1.053 26 F CA -0.037 57.892 58.000 -0.118 0.000 1.152 26 F CB 0.071 38.923 39.000 -0.245 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.549 122.210 120.570 0.152 0.000 6.907 27 I HA -0.278 3.894 4.170 0.002 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 -1.204 36.769 38.000 -0.045 0.000 3.562 27 I HN 0.408 nan 8.210 nan 0.000 0.170 28 E N 2.696 123.066 120.200 0.284 0.000 2.171 28 E HA -0.057 4.294 4.350 0.002 0.000 0.197 28 E C 1.549 178.211 176.600 0.103 0.000 0.997 28 E CA 1.109 57.667 56.400 0.263 0.000 0.810 28 E CB 0.033 29.786 29.700 0.088 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.918 110.750 108.800 0.054 0.000 2.796 29 G HA2 -0.231 3.731 3.960 0.002 0.000 0.226 29 G HA3 -0.231 3.731 3.960 0.002 0.000 0.226 29 G C -0.796 174.119 174.900 0.024 0.000 1.381 29 G CA -0.066 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 -0.482 119.928 120.400 0.017 0.000 2.506 30 D HA 0.796 5.437 4.640 0.002 0.000 0.254 30 D C 1.226 177.535 176.300 0.015 0.000 1.089 30 D CA 0.806 54.815 54.000 0.015 0.000 1.050 30 D CB 0.702 41.510 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 3.659 3.960 0.002 0.000 0.265 31 G HA3 -0.302 3.659 3.960 0.002 0.000 0.265 31 G C 0.879 175.782 174.900 0.004 0.000 1.150 31 G CA 0.270 45.374 45.100 0.007 0.000 0.959 31 G HN 1.184 nan 8.290 nan 0.000 0.556 32 I N 0.616 121.188 120.570 0.003 0.000 3.334 32 I HA 0.347 4.519 4.170 0.002 0.000 0.282 32 I C 2.206 178.331 176.117 0.015 0.000 1.313 32 I CA 1.454 62.751 61.300 -0.006 0.000 1.396 32 I CB -0.821 37.158 38.000 -0.035 0.000 1.054 32 I HN 0.713 nan 8.210 nan 0.000 0.495 33 G N 2.624 111.442 108.800 0.030 0.000 2.514 33 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 33 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 33 G C -0.427 174.493 174.900 0.034 0.000 1.198 33 G CA 1.180 46.305 45.100 0.043 0.000 0.780 33 G HN 0.382 nan 8.290 nan 0.000 0.565 34 P HA -0.136 nan 4.420 nan 0.000 0.214 34 P C 1.813 179.093 177.300 -0.033 0.000 1.169 34 P CA 1.971 65.058 63.100 -0.021 0.000 0.908 34 P CB -0.211 31.476 31.700 -0.021 0.000 0.791 35 E N -0.504 119.684 120.200 -0.020 0.000 2.051 35 E HA -0.154 4.197 4.350 0.002 0.000 0.192 35 E C 2.232 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.886 57.274 56.400 -0.020 0.000 0.799 35 E CB -1.223 28.467 29.700 -0.016 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.323 121.894 120.570 0.002 0.000 2.423 36 I HA -0.246 3.925 4.170 0.002 0.000 0.254 36 I C 1.879 178.018 176.117 0.035 0.000 1.151 36 I CA 0.855 62.167 61.300 0.021 0.000 1.421 36 I CB 0.070 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 0.820 116.534 115.700 0.023 0.000 2.336 37 S HA -0.181 4.290 4.470 0.002 0.000 0.216 37 S C 1.803 176.293 174.600 -0.185 0.000 1.032 37 S CA 1.578 59.789 58.200 0.019 0.000 0.973 37 S CB -0.109 63.088 63.200 -0.005 0.000 0.888 37 S HN 0.477 nan 8.310 nan 0.000 0.455 38 K N 1.445 121.725 120.400 -0.199 0.000 2.283 38 K HA 0.041 4.362 4.320 0.002 0.000 0.202 38 K C 2.015 178.574 176.600 -0.070 0.000 1.048 38 K CA 1.495 57.669 56.287 -0.189 0.000 0.948 38 K CB -0.370 32.049 32.500 -0.136 0.000 0.742 38 K HN 0.191 nan 8.250 nan 0.000 0.458 39 S N 0.321 116.008 115.700 -0.021 0.000 2.374 39 S HA -0.128 4.344 4.470 0.002 0.000 0.227 39 S C 1.824 176.466 174.600 0.071 0.000 1.037 39 S CA 1.530 59.757 58.200 0.044 0.000 1.024 39 S CB -0.327 62.914 63.200 0.069 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.340 121.273 119.914 0.031 0.000 2.488 40 V HA -0.033 4.088 4.120 0.002 0.000 0.246 40 V C 2.486 178.621 176.094 0.068 0.000 1.046 40 V CA 1.714 64.038 62.300 0.042 0.000 1.053 40 V CB -0.641 31.146 31.823 -0.058 0.000 0.679 40 V HN 0.421 nan 8.190 nan 0.000 0.458 41 K N 0.287 120.659 120.400 -0.046 0.000 2.063 41 K HA -0.180 4.141 4.320 0.002 0.000 0.208 41 K C 2.270 179.028 176.600 0.263 0.000 1.048 41 K CA 1.464 57.831 56.287 0.133 0.000 0.928 41 K CB -0.194 32.247 32.500 -0.099 0.000 0.713 41 K HN 0.413 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 -0.107 4.214 4.320 0.002 0.000 0.210 42 K C 2.154 178.869 176.600 0.192 0.000 1.047 42 K CA 1.400 57.775 56.287 0.147 0.000 0.932 42 K CB -0.320 32.234 32.500 0.090 0.000 0.716 42 K HN 0.135 nan 8.250 nan 0.000 0.439 43 I N 0.437 121.134 120.570 0.212 0.000 2.315 43 I HA -0.287 3.885 4.170 0.002 0.000 0.251 43 I C 2.247 178.554 176.117 0.316 0.000 1.125 43 I CA 1.286 62.724 61.300 0.231 0.000 1.392 43 I CB -0.306 37.841 38.000 0.245 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.890 120.944 119.950 0.173 0.000 2.128 44 F HA -0.203 4.325 4.527 0.002 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 -0.870 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 0.308 0.000 2.369 45 S HA -0.303 4.168 4.470 0.002 0.000 0.225 45 S C 2.383 177.045 174.600 0.103 0.000 1.043 45 S CA 1.857 60.156 58.200 0.165 0.000 1.074 45 S CB -0.940 62.350 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.642 124.524 122.820 0.103 0.000 1.917 46 A HA 0.133 4.454 4.320 0.002 0.000 0.219 46 A C 2.419 180.033 177.584 0.050 0.000 1.182 46 A CA 2.129 54.206 52.037 0.066 0.000 0.633 46 A CB -1.443 17.593 19.000 0.061 0.000 0.819 46 A HN 1.167 nan 8.150 nan 0.000 0.448 47 A N -1.221 121.629 122.820 0.051 0.000 2.238 47 A HA 0.227 4.548 4.320 0.002 0.000 0.208 47 A C 0.634 178.274 177.584 0.092 0.000 1.177 47 A CA 0.574 52.637 52.037 0.045 0.000 0.804 47 A CB -0.426 18.587 19.000 0.022 0.000 0.823 47 A HN 0.589 nan 8.150 nan 0.000 0.482 48 N N -1.084 117.653 118.700 0.062 0.000 2.758 48 N HA -0.129 4.613 4.740 0.002 0.000 0.248 48 N C -0.011 175.506 175.510 0.012 0.000 1.076 48 N CA 1.030 54.117 53.050 0.061 0.000 0.696 48 N CB -2.511 36.028 38.487 0.087 0.000 0.979 48 N HN 0.847 nan 8.380 nan 0.000 0.550 49 V N -2.249 117.584 119.914 -0.135 0.000 2.521 49 V HA 0.333 4.455 4.120 0.002 0.000 0.286 49 V C -1.395 174.554 176.094 -0.241 0.000 1.034 49 V CA -1.312 60.744 62.300 -0.407 0.000 1.045 49 V CB 0.807 32.342 31.823 -0.480 0.000 0.974 49 V HN -0.062 nan 8.190 nan 0.000 0.480 50 P HA 0.290 nan 4.420 nan 0.000 0.271 50 P C -0.418 176.875 177.300 -0.012 0.000 1.601 50 P CA 0.781 63.844 63.100 -0.061 0.000 0.856 50 P CB -0.533 31.208 31.700 0.068 0.000 1.820 51 I N 0.871 121.355 120.570 -0.142 0.000 2.534 51 I HA 0.209 4.380 4.170 0.002 0.000 0.288 51 I C 0.219 176.062 176.117 -0.458 0.000 1.077 51 I CA -0.882 60.258 61.300 -0.268 0.000 1.051 51 I CB 2.663 40.431 38.000 -0.385 0.000 1.234 51 I HN 0.014 nan 8.210 nan 0.000 0.425 52 E N 5.319 125.302 120.200 -0.361 0.000 2.179 52 E HA 0.362 4.713 4.350 0.002 0.000 0.275 52 E C -1.811 174.622 176.600 -0.277 0.000 0.945 52 E CA -0.796 55.414 56.400 -0.316 0.000 0.792 52 E CB 1.480 31.116 29.700 -0.107 0.000 1.125 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.905 123.250 121.300 0.074 0.000 2.331 53 W HA 0.211 4.872 4.660 0.002 0.000 0.306 53 W C 0.341 176.899 176.519 0.066 0.000 1.162 53 W CA -0.656 56.738 57.345 0.081 0.000 1.232 53 W CB 1.124 30.596 29.460 0.021 0.000 1.235 53 W HN 0.613 nan 8.180 nan 0.000 0.479 54 E N 3.221 123.635 120.200 0.357 0.000 2.490 54 E HA 0.124 4.475 4.350 0.002 0.000 0.232 54 E C 0.100 176.827 176.600 0.212 0.000 1.091 54 E CA -0.326 56.207 56.400 0.222 0.000 1.050 54 E CB 0.171 29.970 29.700 0.166 0.000 1.342 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 S N 1.649 117.464 115.700 0.193 0.000 2.549 55 S HA 0.155 4.627 4.470 0.002 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.511 57.788 58.200 0.164 0.000 1.062 55 S CB 0.090 63.337 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.436 120.804 119.300 0.113 0.000 3.080 56 C HA 0.832 5.293 4.460 0.002 0.000 0.307 56 C C -0.853 174.181 174.990 0.074 0.000 1.311 56 C CA -1.030 58.040 59.018 0.087 0.000 1.533 56 C CB 0.910 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 0.273 120.712 120.400 0.064 0.000 2.344 57 D HA 0.519 5.160 4.640 0.002 0.000 0.239 57 D C 0.603 176.936 176.300 0.055 0.000 1.064 57 D CA -0.615 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 0.681 nan 8.370 nan 0.000 0.506 58 V N 1.060 121.004 119.914 0.050 0.000 3.514 58 V HA 0.270 4.391 4.120 0.002 0.000 0.301 58 V C 0.744 176.857 176.094 0.032 0.000 1.346 58 V CA -0.573 61.756 62.300 0.048 0.000 1.156 58 V CB -0.646 31.207 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 0.201 4.672 4.470 0.002 0.000 0.298 59 S C -2.044 172.584 174.600 0.046 0.000 1.255 59 S CA 0.018 58.245 58.200 0.046 0.000 1.083 59 S CB 0.312 63.543 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 -0.131 177.206 177.300 0.061 0.000 1.239 60 P CA -0.420 62.667 63.100 -0.022 0.000 0.789 60 P CB 0.473 32.095 31.700 -0.131 0.000 0.933 61 I N 1.120 121.689 120.570 -0.002 0.000 3.562 61 I HA 0.306 4.478 4.170 0.002 0.000 0.285 61 I C 0.369 176.509 176.117 0.037 0.000 1.211 61 I CA -0.351 61.014 61.300 0.107 0.000 0.887 61 I CB 0.290 38.318 38.000 0.047 0.000 1.581 61 I HN 0.216 nan 8.210 nan 0.000 0.735 62 F N 0.952 120.901 119.950 -0.002 0.000 2.566 62 F HA 0.260 4.789 4.527 0.002 0.000 0.352 62 F C -0.365 175.430 175.800 -0.008 0.000 1.534 62 F CA -0.459 57.540 58.000 -0.003 0.000 1.097 62 F CB 0.970 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 3.032 122.989 119.914 0.070 0.000 2.434 63 V HA -0.046 4.075 4.120 0.002 0.000 0.281 63 V C 0.439 176.554 176.094 0.035 0.000 1.005 63 V CA 0.422 62.747 62.300 0.041 0.000 1.089 63 V CB -0.421 31.405 31.823 0.005 0.000 0.978 63 V HN 0.754 nan 8.190 nan 0.000 0.474 64 N N 4.458 123.186 118.700 0.045 0.000 2.780 64 N HA -0.208 4.533 4.740 0.002 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 -1.312 37.184 38.487 0.016 0.000 0.957 64 N HN 1.281 nan 8.380 nan 0.000 0.551 65 G N -0.555 108.301 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.593 3.960 0.002 0.000 0.252 65 G HA3 -0.368 3.593 3.960 0.002 0.000 0.252 65 G C 0.212 175.214 174.900 0.169 0.000 1.025 65 G CA 0.839 46.014 45.100 0.124 0.000 0.638 65 G HN 0.587 nan 8.290 nan 0.000 0.544 66 L N 3.114 124.381 121.223 0.074 0.000 2.313 66 L HA 0.570 4.911 4.340 0.002 0.000 0.282 66 L C 1.014 177.806 176.870 -0.130 0.000 1.092 66 L CA 0.778 55.622 54.840 0.006 0.000 0.831 66 L CB 0.284 42.336 42.059 -0.011 0.000 1.159 66 L HN 0.491 nan 8.230 nan 0.000 0.442 67 T N 2.630 117.005 114.554 -0.298 0.000 2.829 67 T HA 0.215 4.566 4.350 0.002 0.000 0.293 67 T C 0.332 174.807 174.700 -0.376 0.000 0.970 67 T CA -0.226 61.471 62.100 -0.672 0.000 1.168 67 T CB -0.027 68.356 68.868 -0.808 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.230 118.585 114.554 -0.332 0.000 2.949 68 T HA 0.612 4.963 4.350 0.002 0.000 0.287 68 T C -0.196 174.399 174.700 -0.175 0.000 1.034 68 T CA -0.737 61.243 62.100 -0.200 0.000 1.018 68 T CB 1.229 70.021 68.868 -0.127 0.000 1.135 68 T HN 0.858 nan 8.240 nan 0.000 0.532 69 I N 1.660 122.147 120.570 -0.139 0.000 2.377 69 I HA 0.527 4.698 4.170 0.002 0.000 0.293 69 I C -2.735 173.354 176.117 -0.046 0.000 0.987 69 I CA -2.463 58.784 61.300 -0.089 0.000 1.185 69 I CB 1.134 39.079 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.003 nan 4.420 nan 0.000 0.264 70 P C -0.247 177.071 177.300 0.030 0.000 1.173 70 P CA 0.375 63.486 63.100 0.019 0.000 0.761 70 P CB 0.511 32.233 31.700 0.037 0.000 0.794 71 D N 3.860 124.277 120.400 0.029 0.000 2.097 71 D HA -0.118 4.524 4.640 0.002 0.000 0.195 71 D C -0.636 175.699 176.300 0.060 0.000 0.989 71 D CA 1.709 55.732 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 1.092 178.443 177.300 0.085 0.000 1.165 72 P CA 2.482 65.621 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 -1.277 121.601 122.820 0.096 0.000 1.929 73 A HA -0.107 4.214 4.320 0.002 0.000 0.216 73 A C 2.341 180.047 177.584 0.203 0.000 1.176 73 A CA 1.535 53.650 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 0.510 120.543 119.914 0.199 0.000 2.237 74 V HA -0.297 3.824 4.120 0.002 0.000 0.245 74 V C 2.770 179.005 176.094 0.235 0.000 1.046 74 V CA 2.115 64.575 62.300 0.268 0.000 1.007 74 V CB -0.902 30.981 31.823 0.099 0.000 0.638 74 V HN 0.594 nan 8.190 nan 0.000 0.445 75 Q N 0.070 119.955 119.800 0.143 0.000 2.077 75 Q HA -0.244 4.097 4.340 0.002 0.000 0.206 75 Q C 2.516 178.585 176.000 0.115 0.000 0.989 75 Q CA 2.257 58.129 55.803 0.115 0.000 0.853 75 Q CB -1.109 27.680 28.738 0.083 0.000 0.907 75 Q HN 0.646 nan 8.270 nan 0.000 0.418 76 S N 0.529 116.296 115.700 0.110 0.000 2.353 76 S HA -0.135 4.336 4.470 0.002 0.000 0.222 76 S C 2.031 176.680 174.600 0.082 0.000 1.035 76 S CA 1.138 59.396 58.200 0.096 0.000 1.025 76 S CB -0.209 63.048 63.200 0.095 0.000 0.902 76 S HN 0.370 nan 8.310 nan 0.000 0.440 77 I N 0.985 121.593 120.570 0.063 0.000 2.439 77 I HA -0.092 4.079 4.170 0.002 0.000 0.251 77 I C 2.392 178.489 176.117 -0.033 0.000 1.139 77 I CA 1.348 62.603 61.300 -0.075 0.000 1.438 77 I CB -0.637 37.140 38.000 -0.372 0.000 1.085 77 I HN 0.382 nan 8.210 nan 0.000 0.427 78 T N 0.428 115.053 114.554 0.119 0.000 2.904 78 T HA -0.151 4.201 4.350 0.002 0.000 0.267 78 T C 1.806 176.575 174.700 0.115 0.000 1.059 78 T CA 0.906 63.099 62.100 0.155 0.000 1.137 78 T CB -0.054 68.938 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 4.255 4.320 0.002 0.000 0.220 79 K C 0.243 176.911 176.600 0.112 0.000 1.040 79 K CA 0.955 57.300 56.287 0.097 0.000 0.981 79 K CB -0.268 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 2.711 121.483 118.700 0.120 0.000 2.440 80 N HA -0.057 4.684 4.740 0.002 0.000 0.265 80 N C 0.390 176.005 175.510 0.174 0.000 1.239 80 N CA 0.326 53.476 53.050 0.167 0.000 0.909 80 N CB 0.566 39.146 38.487 0.156 0.000 1.066 80 N HN 0.294 nan 8.380 nan 0.000 0.474 81 L N 1.370 122.763 121.223 0.283 0.000 2.693 81 L HA 0.105 4.447 4.340 0.002 0.000 0.242 81 L C -0.008 176.991 176.870 0.215 0.000 1.157 81 L CA 0.090 55.091 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 -0.873 119.117 119.914 0.126 0.000 3.048 82 V HA 0.780 4.902 4.120 0.002 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 2.248 34.063 31.823 -0.013 0.000 1.054 82 V HN 0.097 nan 8.190 nan 0.000 0.430 83 A N 3.129 125.958 122.820 0.015 0.000 2.587 83 A HA 0.960 5.282 4.320 0.002 0.000 0.293 83 A C -1.904 175.653 177.584 -0.045 0.000 1.087 83 A CA -0.554 51.461 52.037 -0.036 0.000 0.692 83 A CB 1.952 20.868 19.000 -0.140 0.000 1.291 83 A HN 1.265 nan 8.150 nan 0.000 0.407 84 L N 1.534 122.628 121.223 -0.214 0.000 2.454 84 L HA 0.506 4.848 4.340 0.002 0.000 0.258 84 L C -0.180 176.329 176.870 -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 42.467 42.059 -0.534 0.000 1.210 84 L HN 0.709 nan 8.230 nan 0.000 0.457 85 K N 2.646 122.828 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.166 4.320 0.002 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 1.905 110.578 108.800 -0.212 0.000 2.543 86 G HA2 0.427 4.389 3.960 0.002 0.000 0.267 86 G HA3 0.427 4.389 3.960 0.002 0.000 0.267 86 G C -2.539 172.299 174.900 -0.103 0.000 1.406 86 G CA -1.505 43.516 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 -0.374 62.698 63.100 -0.048 0.000 0.800 87 P CB 1.339 33.056 31.700 0.028 0.000 0.961 88 L N 0.075 121.285 121.223 -0.023 0.000 2.350 88 L HA 0.910 5.252 4.340 0.002 0.000 0.260 88 L C 0.326 177.193 176.870 -0.005 0.000 1.015 88 L CA -1.545 53.290 54.840 -0.008 0.000 0.821 88 L CB 0.103 42.156 42.059 -0.009 0.000 1.370 88 L HN 0.313 nan 8.230 nan 0.000 0.416 89 A N -0.285 122.537 122.820 0.004 0.000 2.311 89 A HA 0.645 4.966 4.320 0.002 0.000 0.272 89 A C 0.226 177.812 177.584 0.003 0.000 1.438 89 A CA 0.054 52.094 52.037 0.005 0.000 0.819 89 A CB -0.290 18.716 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.154 116.712 114.554 0.007 0.000 3.332 90 T HA 0.459 4.810 4.350 0.002 0.000 0.385 90 T C -2.022 172.692 174.700 0.024 0.000 1.695 90 T CA -0.566 61.538 62.100 0.007 0.000 1.397 90 T CB -0.197 68.669 68.868 -0.002 0.000 1.100 90 T HN 0.560 nan 8.240 nan 0.000 0.669 97 R N 1.365 121.829 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.283 4.340 0.002 0.000 0.293 97 R C -1.373 174.872 176.300 -0.092 0.000 0.724 97 R CA 0.606 56.658 56.100 -0.080 0.000 0.919 97 R CB -1.151 29.109 30.300 -0.066 0.000 1.493 97 R HN 0.340 nan 8.270 nan 0.000 0.391 98 S N 3.189 118.834 115.700 -0.091 0.000 4.039 98 S HA -0.186 4.286 4.470 0.002 0.000 0.484 98 S C 1.403 175.959 174.600 -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 63.283 63.200 -0.077 0.000 0.695 98 S HN 0.598 nan 8.310 nan 0.000 0.468 99 L N 5.738 126.926 121.223 -0.060 0.000 2.046 99 L HA -0.045 4.296 4.340 0.002 0.000 0.208 99 L C 1.909 178.748 176.870 -0.053 0.000 1.077 99 L CA 2.263 57.068 54.840 -0.059 0.000 0.747 99 L CB -0.884 41.153 42.059 -0.036 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.692 117.979 118.700 -0.048 0.000 2.309 100 N HA -0.147 4.594 4.740 0.002 0.000 0.182 100 N C 1.731 177.215 175.510 -0.044 0.000 1.018 100 N CA 1.120 54.142 53.050 -0.046 0.000 0.876 100 N CB -0.363 38.093 38.487 -0.051 0.000 0.972 100 N HN 0.343 nan 8.380 nan 0.000 0.434 101 L N 0.859 122.051 121.223 -0.051 0.000 2.068 101 L HA -0.043 4.298 4.340 0.002 0.000 0.204 101 L C 1.329 178.166 176.870 -0.056 0.000 1.076 101 L CA 1.704 56.515 54.840 -0.048 0.000 0.753 101 L CB -1.355 40.672 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.662 112.846 114.554 -0.077 0.000 3.113 102 T HA -0.108 4.243 4.350 0.002 0.000 0.263 102 T C 1.825 176.459 174.700 -0.110 0.000 1.143 102 T CA 0.374 62.413 62.100 -0.103 0.000 1.090 102 T CB -0.233 68.556 68.868 -0.133 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.033 122.221 121.223 -0.060 0.000 2.131 103 L HA 0.274 4.615 4.340 0.002 0.000 0.206 103 L C 2.616 179.516 176.870 0.050 0.000 1.087 103 L CA 1.282 56.124 54.840 0.005 0.000 0.767 103 L CB -0.492 41.593 42.059 0.044 0.000 0.917 103 L HN 0.136 nan 8.230 nan 0.000 0.441 104 R N -0.914 119.591 120.500 0.008 0.000 2.090 104 R HA -0.079 4.263 4.340 0.002 0.000 0.228 104 R C 2.144 178.450 176.300 0.009 0.000 1.110 104 R CA 0.899 57.009 56.100 0.018 0.000 0.973 104 R CB -0.173 30.119 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 4.248 4.320 0.002 0.000 0.204 105 K C 1.963 178.508 176.600 -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 0.274 nan 8.250 nan 0.000 0.446 106 T N -2.509 111.920 114.554 -0.208 0.000 3.100 106 T HA 0.042 4.393 4.350 0.002 0.000 0.253 106 T C 1.156 175.548 174.700 -0.513 0.000 1.118 106 T CA 0.389 62.253 62.100 -0.394 0.000 1.058 106 T CB -0.053 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 0.818 120.766 119.950 -0.004 0.000 2.729 107 F HA 0.473 5.002 4.527 0.002 0.000 0.315 107 F C 1.672 177.484 175.800 0.021 0.000 1.102 107 F CA -0.552 57.450 58.000 0.003 0.000 1.204 107 F CB 0.720 39.705 39.000 -0.025 0.000 1.052 107 F HN 0.285 nan 8.300 nan 0.000 0.551 108 G N 2.209 111.111 108.800 0.171 0.000 2.249 108 G HA2 -0.306 3.655 3.960 0.002 0.000 0.273 108 G HA3 -0.306 3.655 3.960 0.002 0.000 0.273 108 G C 0.026 175.027 174.900 0.168 0.000 1.036 108 G CA -0.155 45.056 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.487 120.772 121.223 0.059 0.000 2.367 109 L HA 0.565 4.906 4.340 0.002 0.000 0.275 109 L C 1.413 178.241 176.870 -0.071 0.000 1.129 109 L CA -0.403 54.360 54.840 -0.128 0.000 0.839 109 L CB 0.369 42.337 42.059 -0.153 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 -0.151 0.000 2.915 110 F HA 0.655 5.184 4.527 0.002 0.000 0.347 110 F C 0.193 175.886 175.800 -0.178 0.000 1.104 110 F CA -0.768 57.151 58.000 -0.136 0.000 1.126 110 F CB 0.151 39.084 39.000 -0.112 0.000 1.145 110 F HN 0.259 nan 8.300 nan 0.000 0.541 111 A N 1.305 123.833 122.820 -0.486 0.000 2.375 111 A HA 0.601 4.922 4.320 0.002 0.000 0.295 111 A C -1.526 175.801 177.584 -0.430 0.000 1.066 111 A CA -0.562 51.248 52.037 -0.378 0.000 0.722 111 A CB 0.595 19.282 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.475 120.006 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.219 4.740 0.002 0.000 0.264 112 N C -0.866 174.488 175.510 -0.260 0.000 1.031 112 N CA 0.037 52.926 53.050 -0.268 0.000 0.951 112 N CB 1.193 39.568 38.487 -0.187 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.796 124.535 119.914 -0.291 0.000 2.350 113 V HA 0.512 4.633 4.120 0.002 0.000 0.276 113 V C 0.159 176.153 176.094 -0.166 0.000 1.028 113 V CA -0.670 61.475 62.300 -0.260 0.000 0.860 113 V CB 0.884 32.510 31.823 -0.328 0.000 0.990 113 V HN 0.487 nan 8.190 nan 0.000 0.453 114 R N 5.355 125.779 120.500 -0.128 0.000 2.468 114 R HA 0.471 4.813 4.340 0.002 0.000 0.302 114 R C -3.019 173.257 176.300 -0.040 0.000 1.041 114 R CA -1.702 54.352 56.100 -0.076 0.000 0.899 114 R CB 2.696 32.950 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 -0.782 62.339 63.100 0.034 0.000 0.862 115 P CB 1.918 33.664 31.700 0.076 0.000 1.046 116 A N 2.402 125.240 122.820 0.029 0.000 2.457 116 A HA 0.582 4.903 4.320 0.002 0.000 0.283 116 A C -0.613 176.999 177.584 0.047 0.000 1.166 116 A CA -0.569 51.486 52.037 0.030 0.000 0.740 116 A CB 0.684 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 1.698 122.135 120.400 0.063 0.000 2.316 117 K HA 0.586 4.907 4.320 0.002 0.000 0.251 117 K C -0.209 176.444 176.600 0.088 0.000 0.934 117 K CA -0.472 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 2.785 118.542 115.700 0.094 0.000 2.558 118 S HA 0.051 4.523 4.470 0.002 0.000 0.291 118 S C 0.156 174.829 174.600 0.122 0.000 1.306 118 S CA -0.202 58.066 58.200 0.113 0.000 1.056 118 S CB 0.170 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 2.938 123.608 120.570 0.166 0.000 2.359 119 I HA 0.217 4.388 4.170 0.002 0.000 0.294 119 I C 0.670 176.886 176.117 0.165 0.000 0.987 119 I CA -0.697 60.703 61.300 0.167 0.000 1.225 119 I CB 1.158 39.274 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.207 124.484 120.200 0.127 0.000 2.415 120 E HA 0.204 4.556 4.350 0.002 0.000 0.260 120 E C 1.022 177.702 176.600 0.133 0.000 1.016 120 E CA 0.569 57.034 56.400 0.108 0.000 0.924 120 E CB 0.567 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 3.574 112.448 108.800 0.122 0.000 2.141 121 G HA2 -0.296 3.665 3.960 0.002 0.000 0.242 121 G HA3 -0.296 3.665 3.960 0.002 0.000 0.242 121 G C -0.216 174.811 174.900 0.211 0.000 0.982 121 G CA 0.111 45.289 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.099 121.073 119.950 0.040 0.000 2.500 122 F HA 0.746 5.274 4.527 0.002 0.000 0.349 122 F C -0.144 175.676 175.800 0.033 0.000 1.127 122 F CA -2.039 55.982 58.000 0.035 0.000 0.998 122 F CB 1.500 40.522 39.000 0.036 0.000 1.237 122 F HN -0.083 nan 8.300 nan 0.000 0.439 123 K N 4.118 124.248 120.400 -0.451 0.000 2.285 123 K HA 0.392 4.713 4.320 0.002 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 -0.371 0.000 0.913 123 K CB 0.538 32.916 32.500 -0.203 0.000 1.067 123 K HN 0.742 nan 8.250 nan 0.000 0.479 124 T N -0.672 113.666 114.554 -0.359 0.000 2.927 124 T HA 0.279 4.630 4.350 0.002 0.000 0.286 124 T C 0.993 175.622 174.700 -0.117 0.000 1.040 124 T CA -0.619 61.343 62.100 -0.230 0.000 1.010 124 T CB 1.226 70.041 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.264 114.234 114.554 -0.093 0.000 2.867 125 T HA 0.045 4.396 4.350 0.002 0.000 0.268 125 T C -0.006 174.501 174.700 -0.321 0.000 1.057 125 T CA 1.294 63.260 62.100 -0.225 0.000 1.136 125 T CB -0.583 68.097 68.868 -0.312 0.000 0.874 125 T HN 0.601 nan 8.240 nan 0.000 0.466 126 Y N 1.440 121.726 120.300 -0.023 0.000 2.361 126 Y HA 0.492 5.043 4.550 0.002 0.000 0.332 126 Y C 0.623 176.522 175.900 -0.002 0.000 1.101 126 Y CA -1.099 56.998 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 0.597 120.884 120.200 0.145 0.000 2.299 127 E HA 0.309 4.660 4.350 0.002 0.000 0.265 127 E C -0.768 175.889 176.600 0.093 0.000 0.911 127 E CA -1.122 55.330 56.400 0.086 0.000 0.789 127 E CB 1.681 31.405 29.700 0.039 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.719 118.026 118.700 0.074 0.000 2.693 128 N HA -0.201 4.540 4.740 0.002 0.000 0.249 128 N C -0.312 175.246 175.510 0.080 0.000 1.119 128 N CA 0.501 53.593 53.050 0.069 0.000 0.717 128 N CB -1.125 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 0.371 120.338 119.914 0.089 0.000 2.405 129 V HA 0.308 4.430 4.120 0.002 0.000 0.264 129 V C -0.240 175.898 176.094 0.073 0.000 1.048 129 V CA 0.022 62.370 62.300 0.081 0.000 0.966 129 V CB 1.381 33.247 31.823 0.071 0.000 1.015 129 V HN 0.186 nan 8.190 nan 0.000 0.477 130 D N 6.367 126.812 120.400 0.075 0.000 2.421 130 D HA 0.425 5.066 4.640 0.002 0.000 0.254 130 D C -0.990 175.357 176.300 0.079 0.000 1.238 130 D CA -0.173 53.871 54.000 0.074 0.000 0.919 130 D CB 1.066 41.910 40.800 0.072 0.000 1.152 130 D HN 0.598 nan 8.370 nan 0.000 0.552 131 L N 2.252 123.513 121.223 0.063 0.000 2.362 131 L HA 0.691 5.032 4.340 0.002 0.000 0.271 131 L C -0.575 176.326 176.870 0.051 0.000 1.002 131 L CA -1.134 53.737 54.840 0.052 0.000 0.818 131 L CB 2.520 44.581 42.059 0.004 0.000 1.298 131 L HN 0.029 nan 8.230 nan 0.000 0.420 132 V N 3.789 123.737 119.914 0.056 0.000 2.577 132 V HA 0.522 4.643 4.120 0.002 0.000 0.303 132 V C -0.804 175.295 176.094 0.009 0.000 1.042 132 V CA -0.469 61.863 62.300 0.053 0.000 0.872 132 V CB 2.416 34.318 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.747 126.949 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.065 4.340 0.002 0.000 0.270 133 L C -1.618 175.199 176.870 -0.089 0.000 0.972 133 L CA -0.500 54.306 54.840 -0.056 0.000 0.831 133 L CB 1.849 43.869 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.861 125.387 120.570 -0.072 0.000 2.359 134 I HA 0.500 4.671 4.170 0.002 0.000 0.294 134 I C -0.142 175.950 176.117 -0.043 0.000 0.987 134 I CA -0.055 61.197 61.300 -0.081 0.000 1.225 134 I CB 1.588 39.567 38.000 -0.035 0.000 1.366 134 I HN 0.544 nan 8.210 nan 0.000 0.466 135 R N 5.146 125.601 120.500 -0.074 0.000 2.534 135 R HA 0.381 4.722 4.340 0.002 0.000 0.301 135 R C -0.650 175.618 176.300 -0.053 0.000 0.961 135 R CA -0.673 55.387 56.100 -0.067 0.000 0.871 135 R CB 1.367 31.602 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.799 122.987 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.320 4.350 0.002 0.000 0.266 136 E C -0.764 175.792 176.600 -0.072 0.000 1.031 136 E CA 0.268 56.672 56.400 0.006 0.000 0.911 136 E CB 0.753 30.473 29.700 0.033 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.771 121.453 118.700 -0.029 0.000 2.416 137 N HA 0.140 4.881 4.740 0.002 0.000 0.267 137 N C -0.212 175.296 175.510 -0.003 0.000 1.294 137 N CA 0.022 53.041 53.050 -0.052 0.000 0.891 137 N CB 0.694 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 -1.087 113.473 114.554 0.010 0.000 3.221 138 T HA 0.136 4.487 4.350 0.002 0.000 0.250 138 T C 0.670 175.379 174.700 0.015 0.000 0.988 138 T CA 0.404 62.524 62.100 0.033 0.000 1.163 138 T CB 1.055 69.957 68.868 0.056 0.000 1.098 138 T HN 0.410 nan 8.240 nan 0.000 0.422 139 E N -0.179 120.016 120.200 -0.008 0.000 3.530 139 E HA 0.640 4.991 4.350 0.002 0.000 0.175 139 E C 0.833 177.396 176.600 -0.061 0.000 0.861 139 E CA -0.542 55.850 56.400 -0.013 0.000 1.136 139 E CB -0.062 29.636 29.700 -0.004 0.000 1.859 139 E HN 0.317 nan 8.360 nan 0.000 0.369 140 G N 0.637 109.393 108.800 -0.072 0.000 2.562 140 G HA2 -0.358 3.603 3.960 0.002 0.000 0.250 140 G HA3 -0.358 3.603 3.960 0.002 0.000 0.250 140 G C 0.439 175.291 174.900 -0.080 0.000 1.269 140 G CA 0.532 45.550 45.100 -0.137 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.442 119.688 120.200 -0.116 0.000 2.273 141 E HA -0.064 4.288 4.350 0.002 0.000 0.198 141 E C 1.389 178.163 176.600 0.291 0.000 1.002 141 E CA 1.771 58.203 56.400 0.054 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 4.835 4.550 0.002 0.000 0.312 142 Y C 0.252 176.108 175.900 -0.074 0.000 1.117 142 Y CA -1.232 56.814 58.100 -0.090 0.000 1.324 142 Y CB -0.902 37.504 38.460 -0.091 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.671 114.072 115.700 0.071 0.000 2.610 143 S HA 0.433 4.904 4.470 0.002 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 1.777 64.978 63.200 0.002 0.000 0.962 143 S HN 0.448 nan 8.310 nan 0.000 0.523 144 G N 0.555 109.334 108.800 -0.035 0.000 2.708 144 G HA2 0.093 4.054 3.960 0.002 0.000 0.210 144 G HA3 0.093 4.054 3.960 0.002 0.000 0.210 144 G C 0.324 175.167 174.900 -0.095 0.000 1.141 144 G CA -0.151 44.912 45.100 -0.062 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.968 122.479 120.570 -0.098 0.000 2.329 145 I HA 0.243 4.414 4.170 0.002 0.000 0.295 145 I C -0.063 175.922 176.117 -0.219 0.000 1.109 145 I CA -0.092 61.108 61.300 -0.167 0.000 1.297 145 I CB 0.189 38.126 38.000 -0.105 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.561 125.564 120.200 -0.328 0.000 2.383 146 E HA 0.583 4.934 4.350 0.002 0.000 0.275 146 E C -1.298 175.060 176.600 -0.403 0.000 0.918 146 E CA -1.036 55.190 56.400 -0.289 0.000 0.764 146 E CB 2.300 31.919 29.700 -0.135 0.000 1.252 146 E HN 0.365 nan 8.360 nan 0.000 0.449 147 H N 1.125 120.191 119.070 -0.008 0.000 2.806 147 H HA 0.426 4.984 4.556 0.002 0.000 0.367 147 H C -0.732 174.592 175.328 -0.005 0.000 1.136 147 H CA -0.864 55.181 56.048 -0.005 0.000 1.178 147 H CB 1.837 31.597 29.762 -0.003 0.000 1.718 147 H HN 0.479 nan 8.280 nan 0.000 0.540 148 I N 3.272 123.931 120.570 0.147 0.000 2.282 148 I HA -0.012 4.159 4.170 0.002 0.000 0.290 148 I C 1.806 177.954 176.117 0.053 0.000 1.090 148 I CA -0.315 61.029 61.300 0.073 0.000 1.231 148 I CB 0.950 38.978 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.739 124.679 119.914 0.043 0.000 2.809 149 V HA -0.010 4.111 4.120 0.002 0.000 0.256 149 V C 0.654 176.750 176.094 0.003 0.000 1.080 149 V CA 0.942 63.249 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 0.925 nan 8.190 nan 0.000 0.475 150 C N -5.977 113.328 119.300 0.009 0.000 3.176 150 C HA 0.528 4.990 4.460 0.002 0.000 0.343 150 C C -1.626 173.368 174.990 0.007 0.000 1.332 150 C CA -0.328 58.693 59.018 0.005 0.000 1.200 150 C CB 0.425 28.166 27.740 0.001 0.000 1.440 150 C HN 0.214 nan 8.230 nan 0.000 0.458 151 P HA -0.138 nan 4.420 nan 0.000 0.221 151 P C 1.104 178.407 177.300 0.005 0.000 0.967 151 P CA 3.403 66.506 63.100 0.005 0.000 1.038 151 P CB -0.302 31.400 31.700 0.003 0.000 0.731 152 G N -2.132 106.670 108.800 0.005 0.000 3.820 152 G HA2 0.402 4.363 3.960 0.002 0.000 0.293 152 G HA3 0.402 4.363 3.960 0.002 0.000 0.293 152 G C -0.696 174.208 174.900 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 0.520 120.439 119.914 0.009 0.000 2.577 153 V HA 0.505 4.626 4.120 0.002 0.000 0.303 153 V C -0.617 175.489 176.094 0.019 0.000 1.042 153 V CA -0.720 61.587 62.300 0.012 0.000 0.872 153 V CB 2.004 33.834 31.823 0.012 0.000 0.998 153 V HN -0.021 nan 8.190 nan 0.000 0.423 154 V N 4.324 124.249 119.914 0.018 0.000 2.769 154 V HA 0.543 4.664 4.120 0.002 0.000 0.312 154 V C -0.552 175.558 176.094 0.026 0.000 1.061 154 V CA -0.602 61.712 62.300 0.024 0.000 0.931 154 V CB 2.210 34.039 31.823 0.009 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.572 121.397 119.800 0.041 0.000 2.325 155 Q HA 0.531 4.872 4.340 0.002 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 3.150 118.845 115.700 -0.009 0.000 2.462 156 S HA 0.520 4.991 4.470 0.002 0.000 0.294 156 S C -0.254 174.334 174.600 -0.020 0.000 1.144 156 S CA -0.516 57.665 58.200 -0.032 0.000 1.088 156 S CB 0.614 63.794 63.200 -0.033 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.129 123.680 120.570 -0.031 0.000 2.339 157 I HA 0.328 4.499 4.170 0.002 0.000 0.290 157 I C 0.186 176.295 176.117 -0.013 0.000 0.994 157 I CA -0.546 60.746 61.300 -0.012 0.000 1.191 157 I CB 1.242 39.240 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.906 127.300 120.400 -0.010 0.000 2.276 158 K HA 0.407 4.728 4.320 0.002 0.000 0.285 158 K C -1.310 175.281 176.600 -0.015 0.000 1.062 158 K CA -0.602 55.672 56.287 -0.022 0.000 0.918 158 K CB 1.029 33.505 32.500 -0.040 0.000 1.055 158 K HN 0.388 nan 8.250 nan 0.000 0.477 159 L N 6.813 128.026 121.223 -0.017 0.000 2.313 159 L HA 0.509 4.850 4.340 0.002 0.000 0.283 159 L C -1.255 175.612 176.870 -0.004 0.000 1.013 159 L CA -0.448 54.390 54.840 -0.003 0.000 0.816 159 L CB 1.125 43.184 42.059 0.002 0.000 1.236 159 L HN 0.668 nan 8.230 nan 0.000 0.419 160 I N 4.482 125.061 120.570 0.016 0.000 2.512 160 I HA 0.393 4.565 4.170 0.002 0.000 0.287 160 I C -0.460 175.691 176.117 0.057 0.000 1.069 160 I CA -0.381 60.945 61.300 0.043 0.000 1.056 160 I CB 2.339 40.373 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 0.422 4.773 4.350 0.002 0.000 0.291 161 T C 0.864 175.595 174.700 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 0.785 121.304 120.500 0.032 0.000 2.090 162 R HA -0.052 4.290 4.340 0.002 0.000 0.228 162 R C 0.957 177.259 176.300 0.004 0.000 1.110 162 R CA 1.424 57.535 56.100 0.019 0.000 0.973 162 R CB -0.710 29.598 30.300 0.013 0.000 0.869 162 R HN 0.586 nan 8.270 nan 0.000 0.440 163 D N 1.216 121.616 120.400 0.001 0.000 2.104 163 D HA -0.122 4.519 4.640 0.002 0.000 0.194 163 D C 1.919 178.195 176.300 -0.039 0.000 0.994 163 D CA 2.071 56.062 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 -0.125 122.679 122.820 -0.025 0.000 1.929 164 A HA -0.081 4.240 4.320 0.002 0.000 0.216 164 A C 2.392 179.965 177.584 -0.019 0.000 1.176 164 A CA 1.544 53.554 52.037 -0.045 0.000 0.628 164 A CB -0.419 18.581 19.000 0.001 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.794 114.924 115.700 0.030 0.000 2.345 165 S HA -0.147 4.324 4.470 0.002 0.000 0.220 165 S C 1.941 176.487 174.600 -0.090 0.000 1.031 165 S CA 1.306 59.517 58.200 0.017 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 1.414 121.577 120.200 -0.063 0.000 2.086 166 E HA -0.290 4.061 4.350 0.002 0.000 0.205 166 E C 2.183 178.778 176.600 -0.008 0.000 1.027 166 E CA 1.657 58.039 56.400 -0.028 0.000 0.830 166 E CB -0.162 29.535 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.029 120.432 120.500 -0.066 0.000 2.236 167 R HA -0.038 4.303 4.340 0.002 0.000 0.208 167 R C 1.852 178.152 176.300 -0.001 0.000 1.036 167 R CA 1.126 57.167 56.100 -0.099 0.000 1.001 167 R CB 0.040 30.115 30.300 -0.374 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.287 121.216 119.914 0.025 0.000 2.331 168 V HA -0.097 4.025 4.120 0.002 0.000 0.242 168 V C 2.465 178.630 176.094 0.119 0.000 1.034 168 V CA 1.114 63.513 62.300 0.163 0.000 1.027 168 V CB -0.405 31.518 31.823 0.166 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.211 120.357 120.570 -0.004 0.000 2.248 169 I HA -0.258 3.913 4.170 0.002 0.000 0.248 169 I C 2.889 179.029 176.117 0.039 0.000 1.107 169 I CA 1.586 62.836 61.300 -0.082 0.000 1.373 169 I CB -0.427 37.468 38.000 -0.175 0.000 1.055 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.007 120.594 120.500 0.144 0.000 2.075 170 R HA -0.233 4.109 4.340 0.002 0.000 0.230 170 R C 2.426 178.810 176.300 0.140 0.000 1.140 170 R CA 2.068 58.279 56.100 0.186 0.000 0.928 170 R CB -0.883 29.559 30.300 0.238 0.000 0.834 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 Y N 1.249 121.614 120.300 0.110 0.000 2.283 171 Y HA -0.323 4.228 4.550 0.002 0.000 0.285 171 Y C 2.148 178.093 175.900 0.074 0.000 1.176 171 Y CA 1.536 59.709 58.100 0.122 0.000 1.229 171 Y CB -0.137 38.411 38.460 0.146 0.000 0.975 171 Y HN 0.165 nan 8.280 nan 0.000 0.537 172 A N -0.492 122.402 122.820 0.123 0.000 1.872 172 A HA -0.113 4.208 4.320 0.002 0.000 0.214 172 A C 2.058 179.568 177.584 -0.123 0.000 1.187 172 A CA 1.386 53.414 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 0.374 120.193 119.950 -0.218 0.000 2.095 173 F HA -0.202 4.326 4.527 0.002 0.000 0.298 173 F C 2.573 178.172 175.800 -0.335 0.000 1.104 173 F CA 1.860 59.621 58.000 -0.398 0.000 1.232 173 F CB -0.136 38.260 39.000 -1.008 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.396 118.725 120.200 -0.131 0.000 2.152 174 E HA -0.229 4.122 4.350 0.002 0.000 0.192 174 E C 1.744 178.285 176.600 -0.100 0.000 0.983 174 E CA 1.000 57.355 56.400 -0.075 0.000 0.818 174 E CB -0.242 29.435 29.700 -0.038 0.000 0.758 174 E HN 0.516 nan 8.360 nan 0.000 0.467 175 Y N 0.985 121.112 120.300 -0.290 0.000 2.243 175 Y HA -0.047 4.504 4.550 0.002 0.000 0.293 175 Y C 2.253 178.094 175.900 -0.098 0.000 1.124 175 Y CA 1.077 59.023 58.100 -0.257 0.000 1.159 175 Y CB -0.141 38.141 38.460 -0.296 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.987 123.869 122.820 0.103 0.000 1.908 176 A HA -0.253 4.068 4.320 0.002 0.000 0.218 176 A C 2.359 179.943 177.584 -0.000 0.000 1.181 176 A CA 2.005 54.081 52.037 0.064 0.000 0.627 176 A CB -0.860 18.174 19.000 0.057 0.000 0.818 176 A HN 0.563 nan 8.150 nan 0.000 0.445 177 R N -0.239 120.262 120.500 0.002 0.000 2.081 177 R HA -0.059 4.282 4.340 0.002 0.000 0.235 177 R C 2.100 178.367 176.300 -0.055 0.000 1.131 177 R CA 1.492 57.594 56.100 0.004 0.000 0.960 177 R CB -0.452 29.876 30.300 0.047 0.000 0.856 177 R HN 0.385 nan 8.270 nan 0.000 0.436 178 A N 1.323 124.067 122.820 -0.126 0.000 2.172 178 A HA -0.012 4.310 4.320 0.002 0.000 0.216 178 A C 1.818 179.272 177.584 -0.217 0.000 1.154 178 A CA 1.153 53.084 52.037 -0.176 0.000 0.701 178 A CB -0.399 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 -6.229 114.207 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.687 4.170 0.002 0.000 0.325 179 I C 0.855 176.929 176.117 -0.072 0.000 1.471 179 I CA 0.182 61.379 61.300 -0.173 0.000 1.133 179 I CB 0.042 37.901 38.000 -0.236 0.000 1.184 179 I HN 0.217 nan 8.210 nan 0.000 0.451 180 G N 2.573 111.343 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.707 3.960 0.002 0.000 0.287 180 G HA3 -0.254 3.707 3.960 0.002 0.000 0.287 180 G C -0.125 174.778 174.900 0.005 0.000 1.075 180 G CA -0.145 44.946 45.100 -0.014 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.057 120.453 120.500 0.016 0.000 2.445 181 R HA 0.377 4.719 4.340 0.002 0.000 0.308 181 R C -1.343 174.983 176.300 0.044 0.000 0.961 181 R CA -1.711 54.410 56.100 0.035 0.000 0.862 181 R CB 2.166 32.497 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 0.879 64.009 63.100 0.051 0.000 0.826 182 P CB 0.541 32.262 31.700 0.036 0.000 0.790 183 R N -0.136 120.396 120.500 0.054 0.000 2.486 183 R HA 0.536 4.877 4.340 0.002 0.000 0.286 183 R C -1.232 175.097 176.300 0.047 0.000 0.999 183 R CA -0.639 55.493 56.100 0.054 0.000 0.993 183 R CB 1.523 31.844 30.300 0.035 0.000 1.084 183 R HN -0.136 nan 8.270 nan 0.000 0.487 184 V N 6.071 126.002 119.914 0.028 0.000 2.612 184 V HA 0.453 4.574 4.120 0.002 0.000 0.301 184 V C -1.146 174.918 176.094 -0.050 0.000 1.059 184 V CA -0.573 61.694 62.300 -0.055 0.000 0.886 184 V CB 1.582 33.261 31.823 -0.240 0.000 1.007 184 V HN 0.664 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 0.484 4.655 4.170 0.002 0.000 0.292 185 I C -0.301 175.840 176.117 0.040 0.000 0.989 185 I CA -1.040 60.288 61.300 0.046 0.000 1.188 185 I CB 1.826 39.901 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.185 127.140 119.914 0.068 0.000 2.339 186 V HA 0.151 4.273 4.120 0.002 0.000 0.261 186 V C 0.413 176.636 176.094 0.216 0.000 1.058 186 V CA -0.554 61.830 62.300 0.140 0.000 0.897 186 V CB 1.119 33.007 31.823 0.108 0.000 1.052 186 V HN 0.449 nan 8.190 nan 0.000 0.480 187 V N 6.710 126.723 119.914 0.164 0.000 2.555 187 V HA 0.439 4.561 4.120 0.002 0.000 0.286 187 V C 0.164 176.288 176.094 0.049 0.000 1.044 187 V CA 0.087 62.416 62.300 0.047 0.000 1.026 187 V CB 0.403 32.187 31.823 -0.065 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.820 121.761 119.070 -0.214 0.000 3.054 188 H HA 0.733 5.290 4.556 0.002 0.000 0.271 188 H C -0.646 174.494 175.328 -0.315 0.000 1.551 188 H CA -1.118 54.798 56.048 -0.220 0.000 1.196 188 H CB 1.571 31.338 29.762 0.009 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.309 119.998 120.400 -0.156 0.000 3.413 189 K HA 0.319 4.640 4.320 0.002 0.000 0.180 189 K C -0.100 176.573 176.600 0.121 0.000 1.038 189 K CA 0.197 56.384 56.287 -0.168 0.000 0.864 189 K CB 0.194 32.609 32.500 -0.142 0.000 0.739 189 K HN 0.531 nan 8.250 nan 0.000 0.477 190 S N -0.418 115.547 115.700 0.441 0.000 2.461 190 S HA -0.162 4.310 4.470 0.002 0.000 0.246 190 S C 1.352 176.040 174.600 0.147 0.000 1.007 190 S CA 1.870 60.232 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 2.362 116.980 114.554 0.107 0.000 2.652 191 T HA -0.058 4.293 4.350 0.002 0.000 0.267 191 T C 1.733 176.461 174.700 0.046 0.000 1.039 191 T CA 1.556 63.689 62.100 0.055 0.000 1.153 191 T CB -0.206 68.667 68.868 0.009 0.000 0.863 191 T HN 0.631 nan 8.240 nan 0.000 0.428 192 I N -1.457 119.139 120.570 0.043 0.000 4.288 192 I HA 0.249 4.420 4.170 0.002 0.000 0.331 192 I C 0.064 176.212 176.117 0.052 0.000 1.322 192 I CA 0.293 61.617 61.300 0.040 0.000 1.149 192 I CB -0.136 37.881 38.000 0.029 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.084 121.927 119.800 0.072 0.000 2.819 193 Q HA 0.310 4.651 4.340 0.002 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 0.607 121.148 120.500 0.068 0.000 2.136 194 R HA -0.178 4.163 4.340 0.002 0.000 0.242 194 R C 1.912 178.250 176.300 0.063 0.000 1.131 194 R CA 1.484 57.622 56.100 0.065 0.000 0.937 194 R CB -0.559 29.770 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.432 120.824 121.223 0.055 0.000 2.023 195 L HA -0.089 4.252 4.340 0.002 0.000 0.205 195 L C 2.671 179.580 176.870 0.065 0.000 1.073 195 L CA 1.263 56.134 54.840 0.052 0.000 0.745 195 L CB -0.784 41.300 42.059 0.042 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.381 123.240 122.820 0.065 0.000 1.834 196 A HA -0.255 4.067 4.320 0.002 0.000 0.216 196 A C 1.900 179.547 177.584 0.106 0.000 1.203 196 A CA 2.255 54.333 52.037 0.069 0.000 0.621 196 A CB -0.772 18.255 19.000 0.045 0.000 0.841 196 A HN 0.352 nan 8.150 nan 0.000 0.446 197 D N -0.631 119.843 120.400 0.124 0.000 2.178 197 D HA 0.004 4.645 4.640 0.002 0.000 0.202 197 D C 2.032 178.437 176.300 0.175 0.000 0.974 197 D CA 1.183 55.292 54.000 0.181 0.000 0.841 197 D CB -0.646 40.292 40.800 0.230 0.000 0.953 197 D HN 0.440 nan 8.370 nan 0.000 0.478 198 G N 0.977 109.848 108.800 0.118 0.000 2.440 198 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 198 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 198 G C 1.532 176.477 174.900 0.075 0.000 1.154 198 G CA 0.667 45.810 45.100 0.071 0.000 0.767 198 G HN 0.258 nan 8.290 nan 0.000 0.552 199 L N -0.273 121.009 121.223 0.098 0.000 2.017 199 L HA 0.094 4.435 4.340 0.002 0.000 0.208 199 L C 2.433 179.376 176.870 0.121 0.000 1.073 199 L CA 1.562 56.457 54.840 0.092 0.000 0.745 199 L CB -0.971 41.142 42.059 0.091 0.000 0.894 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 F N -0.677 119.284 119.950 0.019 0.000 2.065 200 F HA -0.260 4.268 4.527 0.002 0.000 0.298 200 F C 2.381 178.184 175.800 0.004 0.000 1.112 200 F CA 2.191 60.204 58.000 0.022 0.000 1.212 200 F CB -0.589 38.438 39.000 0.046 0.000 0.975 200 F HN -0.073 nan 8.300 nan 0.000 0.476 201 V N 0.762 120.758 119.914 0.138 0.000 2.287 201 V HA -0.362 3.759 4.120 0.002 0.000 0.248 201 V C 2.213 178.280 176.094 -0.045 0.000 1.053 201 V CA 2.264 64.552 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 0.035 118.722 118.700 -0.020 0.000 2.104 202 N HA -0.142 4.599 4.740 0.002 0.000 0.190 202 N C 1.739 177.240 175.510 -0.016 0.000 1.024 202 N CA 1.428 54.471 53.050 -0.012 0.000 0.853 202 N CB -0.668 37.820 38.487 0.002 0.000 1.008 202 N HN 0.348 nan 8.380 nan 0.000 0.424 203 V N 1.498 121.388 119.914 -0.039 0.000 2.392 203 V HA -0.214 3.907 4.120 0.002 0.000 0.249 203 V C 2.349 178.422 176.094 -0.035 0.000 1.059 203 V CA 1.802 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 -0.529 122.243 122.820 -0.079 0.000 1.873 204 A HA -0.198 4.124 4.320 0.002 0.000 0.215 204 A C 2.290 179.960 177.584 0.142 0.000 1.186 204 A CA 1.693 53.751 52.037 0.035 0.000 0.616 204 A CB -0.415 18.537 19.000 -0.079 0.000 0.823 204 A HN 0.500 nan 8.150 nan 0.000 0.442 205 K N -0.734 119.704 120.400 0.063 0.000 2.103 205 K HA -0.199 4.123 4.320 0.002 0.000 0.207 205 K C 2.056 178.688 176.600 0.054 0.000 1.048 205 K CA 1.617 57.943 56.287 0.065 0.000 0.930 205 K CB -0.060 32.455 32.500 0.026 0.000 0.716 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 E N 1.218 121.441 120.200 0.039 0.000 2.112 206 E HA -0.045 4.306 4.350 0.002 0.000 0.190 206 E C 1.802 178.414 176.600 0.020 0.000 0.979 206 E CA 0.785 57.198 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 0.125 121.386 121.223 0.064 0.000 2.141 207 L HA -0.130 4.211 4.340 0.002 0.000 0.209 207 L C 2.478 179.299 176.870 -0.082 0.000 1.094 207 L CA 1.128 56.009 54.840 0.068 0.000 0.763 207 L CB -0.575 41.622 42.059 0.230 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.956 116.636 115.700 -0.033 0.000 2.399 208 S HA -0.310 4.161 4.470 0.002 0.000 0.235 208 S C 2.071 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.316 60.445 58.200 -0.118 0.000 1.070 208 S CB -0.203 63.059 63.200 0.104 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.123 121.462 120.400 -0.102 0.000 2.097 209 K HA -0.125 4.197 4.320 0.002 0.000 0.205 209 K C 1.644 178.144 176.600 -0.167 0.000 1.050 209 K CA 1.633 57.860 56.287 -0.100 0.000 0.938 209 K CB -0.608 31.852 32.500 -0.067 0.000 0.718 209 K HN 0.782 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 -0.044 4.307 4.350 0.002 0.000 0.188 210 E C -0.863 175.282 176.600 -0.758 0.000 1.102 210 E CA -0.259 55.884 56.400 -0.428 0.000 0.927 210 E CB -0.212 29.223 29.700 -0.441 0.000 1.073 210 E HN 0.425 nan 8.360 nan 0.000 0.467 211 Y N -0.393 119.717 120.300 -0.315 0.000 2.516 211 Y HA 0.282 4.833 4.550 0.002 0.000 0.329 211 Y C -2.187 173.592 175.900 -0.202 0.000 1.095 211 Y CA -2.078 55.839 58.100 -0.305 0.000 1.213 211 Y CB 1.737 39.849 38.460 -0.580 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 0.891 178.208 177.300 0.029 0.000 1.168 212 P CA 1.110 64.205 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 -0.934 119.495 120.400 0.049 0.000 2.224 213 D HA -0.058 4.584 4.640 0.002 0.000 0.205 213 D C 0.588 176.939 176.300 0.084 0.000 0.965 213 D CA 0.799 54.834 54.000 0.059 0.000 0.852 213 D CB -0.416 40.420 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.205 122.504 121.223 0.127 0.000 2.343 214 L HA 0.346 4.688 4.340 0.002 0.000 0.275 214 L C 0.246 177.219 176.870 0.171 0.000 1.056 214 L CA -0.236 54.708 54.840 0.173 0.000 0.804 214 L CB 1.342 43.584 42.059 0.305 0.000 1.203 214 L HN -0.170 nan 8.230 nan 0.000 0.440 215 T N 3.172 117.816 114.554 0.149 0.000 2.767 215 T HA 0.448 4.799 4.350 0.002 0.000 0.284 215 T C -0.149 174.646 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.131 0.000 0.996 215 T CB 1.489 70.404 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 3.998 125.332 121.223 0.184 0.000 2.265 216 L HA 0.436 4.777 4.340 0.002 0.000 0.288 216 L C -0.059 176.869 176.870 0.097 0.000 1.058 216 L CA 0.155 55.096 54.840 0.168 0.000 0.809 216 L CB 0.240 42.450 42.059 0.252 0.000 1.179 216 L HN 0.605 nan 8.230 nan 0.000 0.429 217 E N 2.339 122.581 120.200 0.071 0.000 2.235 217 E HA 0.611 4.962 4.350 0.002 0.000 0.265 217 E C -0.854 175.791 176.600 0.075 0.000 0.940 217 E CA -0.802 55.638 56.400 0.067 0.000 0.819 217 E CB 1.768 31.505 29.700 0.061 0.000 1.206 217 E HN 0.637 nan 8.360 nan 0.000 0.409 218 T N -1.191 113.417 114.554 0.090 0.000 2.824 218 T HA 0.552 4.903 4.350 0.002 0.000 0.282 218 T C -0.500 174.317 174.700 0.195 0.000 0.993 218 T CA -0.850 61.332 62.100 0.136 0.000 0.967 218 T CB 1.749 70.657 68.868 0.067 0.000 0.960 218 T HN 0.443 nan 8.240 nan 0.000 0.441 219 E N 2.316 122.654 120.200 0.230 0.000 2.314 219 E HA 0.525 4.876 4.350 0.002 0.000 0.272 219 E C -0.879 175.645 176.600 -0.125 0.000 0.884 219 E CA -0.918 55.537 56.400 0.092 0.000 0.753 219 E CB 1.778 31.528 29.700 0.082 0.000 1.213 219 E HN 0.665 nan 8.360 nan 0.000 0.432 220 L N 4.650 125.706 121.223 -0.277 0.000 2.397 220 L HA 0.153 4.495 4.340 0.002 0.000 0.271 220 L C 1.288 177.966 176.870 -0.319 0.000 1.148 220 L CA -0.371 54.185 54.840 -0.474 0.000 0.825 220 L CB 0.331 42.186 42.059 -0.340 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.078 120.246 120.570 -0.410 0.000 2.236 221 I HA -0.291 3.881 4.170 0.002 0.000 0.249 221 I C 1.603 177.602 176.117 -0.197 0.000 1.102 221 I CA 1.319 62.427 61.300 -0.321 0.000 1.365 221 I CB -0.906 36.856 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 4.377 4.640 0.002 0.000 0.189 222 D C 1.952 178.205 176.300 -0.079 0.000 1.010 222 D CA 2.450 56.383 54.000 -0.112 0.000 0.862 222 D CB -0.426 40.313 40.800 -0.103 0.000 0.943 222 D HN 0.586 nan 8.370 nan 0.000 0.451 223 N N -0.831 117.824 118.700 -0.074 0.000 2.251 223 N HA -0.004 4.737 4.740 0.002 0.000 0.181 223 N C 1.735 177.242 175.510 -0.007 0.000 1.019 223 N CA 0.729 53.767 53.050 -0.021 0.000 0.862 223 N CB 0.113 38.601 38.487 0.002 0.000 0.992 223 N HN -0.054 nan 8.380 nan 0.000 0.429 224 S N 0.402 116.070 115.700 -0.053 0.000 2.374 224 S HA -0.158 4.314 4.470 0.002 0.000 0.227 224 S C 2.104 176.611 174.600 -0.155 0.000 1.037 224 S CA 1.169 59.301 58.200 -0.113 0.000 1.024 224 S CB -0.378 62.725 63.200 -0.161 0.000 0.861 224 S HN 0.302 nan 8.310 nan 0.000 0.456 225 V N 1.282 121.127 119.914 -0.116 0.000 2.535 225 V HA 0.087 4.209 4.120 0.002 0.000 0.246 225 V C 1.817 177.877 176.094 -0.058 0.000 1.045 225 V CA 0.987 63.226 62.300 -0.102 0.000 1.058 225 V CB -0.357 31.415 31.823 -0.085 0.000 0.689 225 V HN 0.508 nan 8.190 nan 0.000 0.461 226 L N 0.029 121.233 121.223 -0.030 0.000 1.989 226 L HA -0.216 4.125 4.340 0.002 0.000 0.211 226 L C 2.764 179.653 176.870 0.033 0.000 1.071 226 L CA 2.482 57.323 54.840 0.002 0.000 0.749 226 L CB -0.397 41.666 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -0.999 119.441 120.400 0.068 0.000 2.057 227 K HA -0.121 4.200 4.320 0.002 0.000 0.206 227 K C 1.877 178.590 176.600 0.187 0.000 1.050 227 K CA 1.235 57.612 56.287 0.151 0.000 0.935 227 K CB -0.115 32.537 32.500 0.253 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 0.081 0.000 2.407 228 V HA -0.195 3.926 4.120 0.002 0.000 0.248 228 V C 2.182 178.270 176.094 -0.009 0.000 1.055 228 V CA 1.428 63.724 62.300 -0.006 0.000 1.049 228 V CB -0.229 31.434 31.823 -0.266 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.745 120.643 119.914 -0.027 0.000 2.591 229 V HA -0.175 3.946 4.120 0.002 0.000 0.249 229 V C 2.715 178.882 176.094 0.122 0.000 1.053 229 V CA 2.154 64.442 62.300 -0.020 0.000 1.068 229 V CB -0.897 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 -1.461 113.155 114.554 0.103 0.000 2.821 230 T HA -0.096 4.255 4.350 0.002 0.000 0.267 230 T C 0.976 175.751 174.700 0.125 0.000 1.046 230 T CA 1.494 63.661 62.100 0.112 0.000 1.139 230 T CB -0.193 68.721 68.868 0.077 0.000 0.871 230 T HN 0.435 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 5.074 4.740 0.002 0.000 0.240 231 N C -2.808 172.795 175.510 0.155 0.000 1.352 231 N CA -1.682 51.445 53.050 0.128 0.000 0.760 231 N CB 1.498 40.038 38.487 0.088 0.000 1.426 231 N HN -0.161 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 1.334 64.517 63.100 0.138 0.000 0.828 232 P CB 0.205 31.961 31.700 0.093 0.000 0.783 233 S N -1.004 114.772 115.700 0.128 0.000 2.515 233 S HA 0.050 4.521 4.470 0.002 0.000 0.231 233 S C 1.925 176.563 174.600 0.063 0.000 0.987 233 S CA 0.671 58.927 58.200 0.094 0.000 0.936 233 S CB -1.105 62.133 63.200 0.064 0.000 0.766 233 S HN 0.115 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 4.479 4.320 0.002 0.000 0.214 234 A C 0.815 178.186 177.584 -0.354 0.000 1.160 234 A CA 0.535 52.476 52.037 -0.159 0.000 0.725 234 A CB -0.666 18.192 19.000 -0.237 0.000 0.784 234 A HN 0.672 nan 8.150 nan 0.000 0.472 235 Y N -1.605 118.704 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.717 4.550 0.002 0.000 0.260 235 Y C 1.552 177.465 175.900 0.021 0.000 1.141 235 Y CA 0.028 58.136 58.100 0.014 0.000 1.168 235 Y CB -0.017 38.447 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.185 114.436 114.554 0.112 0.000 3.160 236 T HA -0.071 4.281 4.350 0.002 0.000 0.257 236 T C 0.647 175.389 174.700 0.070 0.000 1.147 236 T CA 0.995 63.148 62.100 0.089 0.000 1.064 236 T CB -0.200 68.708 68.868 0.066 0.000 0.949 236 T HN 0.452 nan 8.240 nan 0.000 0.526 237 D N 0.326 120.762 120.400 0.060 0.000 3.008 237 D HA 0.498 5.139 4.640 0.002 0.000 0.312 237 D C 0.735 177.076 176.300 0.069 0.000 1.361 237 D CA -0.366 53.664 54.000 0.051 0.000 0.858 237 D CB 0.231 41.046 40.800 0.024 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.312 123.195 122.820 0.105 0.000 2.901 238 A HA 0.465 4.786 4.320 0.002 0.000 0.212 238 A C 0.597 178.242 177.584 0.101 0.000 2.026 238 A CA 0.380 52.500 52.037 0.139 0.000 0.806 238 A CB -0.291 18.827 19.000 0.196 0.000 1.353 238 A HN 0.457 nan 8.150 nan 0.000 0.496 239 V N 0.936 120.910 119.914 0.099 0.000 4.056 239 V HA -0.145 3.976 4.120 0.002 0.000 0.459 239 V C -0.243 175.867 176.094 0.026 0.000 0.682 239 V CA 0.437 62.778 62.300 0.068 0.000 1.872 239 V CB -2.379 29.493 31.823 0.081 0.000 2.268 239 V HN 0.686 nan 8.190 nan 0.000 0.494 240 S N 3.990 119.699 115.700 0.015 0.000 2.451 240 S HA 0.802 5.273 4.470 0.002 0.000 0.301 240 S C -0.057 174.544 174.600 0.001 0.000 1.116 240 S CA -0.781 57.422 58.200 0.006 0.000 1.093 240 S CB 2.165 65.357 63.200 -0.013 0.000 1.017 240 S HN 0.821 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 4.976 4.120 0.002 0.000 0.303 241 V C 0.107 176.340 176.094 0.231 0.000 1.041 241 V CA -0.926 61.431 62.300 0.096 0.000 0.907 241 V CB 0.548 32.401 31.823 0.050 0.000 0.994 241 V HN 1.201 nan 8.190 nan 0.000 0.442 242 C N 1.980 121.420 119.300 0.234 0.000 3.303 242 C HA 0.702 5.164 4.460 0.002 0.000 0.340 242 C C -3.163 171.702 174.990 -0.208 0.000 1.274 242 C CA -1.523 57.531 59.018 0.060 0.000 1.234 242 C CB 1.310 29.082 27.740 0.054 0.000 1.532 242 C HN 0.643 nan 8.230 nan 0.000 0.483 243 P HA 0.191 nan 4.420 nan 0.000 0.271 243 P C 0.863 177.902 177.300 -0.435 0.000 1.244 243 P CA 0.142 62.874 63.100 -0.614 0.000 0.793 243 P CB 0.629 31.902 31.700 -0.711 0.000 0.984 244 N N 0.474 118.900 118.700 -0.456 0.000 2.060 244 N HA -0.190 4.552 4.740 0.002 0.000 0.195 244 N C 1.437 176.513 175.510 -0.723 0.000 1.028 244 N CA 1.669 54.381 53.050 -0.563 0.000 0.861 244 N CB -0.814 37.275 38.487 -0.664 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.025 120.724 121.223 -0.790 0.000 2.023 245 L HA -0.089 4.252 4.340 0.002 0.000 0.205 245 L C 1.958 178.634 176.870 -0.325 0.000 1.073 245 L CA 1.435 55.915 54.840 -0.600 0.000 0.745 245 L CB -1.006 40.769 42.059 -0.474 0.000 0.900 245 L HN 0.109 nan 8.230 nan 0.000 0.435 246 Y N 0.372 120.548 120.300 -0.207 0.000 2.151 246 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 246 Y C 2.553 178.360 175.900 -0.156 0.000 1.166 246 Y CA 1.057 59.060 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 -0.413 108.351 108.800 -0.060 0.000 2.446 247 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 247 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 247 G C 1.446 176.290 174.900 -0.093 0.000 1.168 247 G CA 1.311 46.358 45.100 -0.089 0.000 0.771 247 G HN 0.394 nan 8.290 nan 0.000 0.551 248 D N 0.390 120.714 120.400 -0.126 0.000 2.149 248 D HA -0.066 4.575 4.640 0.002 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 0.001 0.000 0.948 248 D HN 0.407 nan 8.370 nan 0.000 0.460 249 I N -0.282 120.275 120.570 -0.021 0.000 2.296 249 I HA -0.143 4.028 4.170 0.002 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 0.595 121.795 121.223 -0.038 0.000 2.079 250 L HA -0.213 4.129 4.340 0.002 0.000 0.210 250 L C 2.812 179.637 176.870 -0.075 0.000 1.081 250 L CA 1.831 56.630 54.840 -0.068 0.000 0.752 250 L CB -0.652 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 -1.077 114.584 115.700 -0.064 0.000 2.357 251 S HA -0.174 4.297 4.470 0.002 0.000 0.221 251 S C 1.489 176.057 174.600 -0.053 0.000 1.031 251 S CA 1.181 59.343 58.200 -0.063 0.000 0.982 251 S CB -0.450 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 1.501 121.875 120.400 -0.044 0.000 2.178 252 D HA 0.019 4.660 4.640 0.002 0.000 0.201 252 D C 1.836 178.111 176.300 -0.041 0.000 0.980 252 D CA 0.735 54.715 54.000 -0.034 0.000 0.842 252 D CB -0.267 40.519 40.800 -0.023 0.000 0.948 252 D HN 0.369 nan 8.370 nan 0.000 0.472 253 L N 0.370 121.560 121.223 -0.056 0.000 2.023 253 L HA -0.169 4.172 4.340 0.002 0.000 0.205 253 L C 1.693 178.503 176.870 -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 41.825 42.059 -0.087 0.000 0.900 253 L HN -0.041 nan 8.230 nan 0.000 0.435 254 N N 0.116 118.756 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.533 4.740 0.002 0.000 0.193 254 N C 1.908 177.376 175.510 -0.070 0.000 1.021 254 N CA 1.818 54.807 53.050 -0.101 0.000 0.862 254 N CB -0.499 37.936 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.288 115.385 115.700 -0.045 0.000 2.382 255 S HA -0.046 4.425 4.470 0.002 0.000 0.228 255 S C 2.048 176.644 174.600 -0.007 0.000 1.027 255 S CA 1.140 59.331 58.200 -0.015 0.000 0.991 255 S CB -0.680 62.516 63.200 -0.008 0.000 0.823 255 S HN 0.578 nan 8.310 nan 0.000 0.469 256 G N 1.580 110.362 108.800 -0.031 0.000 2.422 256 G HA2 -0.138 3.823 3.960 0.002 0.000 0.218 256 G HA3 -0.138 3.823 3.960 0.002 0.000 0.218 256 G C 1.329 176.202 174.900 -0.045 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 1.274 122.403 121.223 -0.156 0.000 2.027 257 L HA -0.087 4.254 4.340 0.002 0.000 0.206 257 L C 3.345 180.201 176.870 -0.023 0.000 1.074 257 L CA 1.584 56.253 54.840 -0.285 0.000 0.745 257 L CB -0.397 41.431 42.059 -0.384 0.000 0.898 257 L HN 0.441 nan 8.230 nan 0.000 0.433 258 S N -0.447 115.259 115.700 0.011 0.000 2.371 258 S HA -0.032 4.439 4.470 0.002 0.000 0.224 258 S C 1.637 176.321 174.600 0.141 0.000 1.029 258 S CA 0.838 59.084 58.200 0.076 0.000 0.978 258 S CB 0.016 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 -0.943 121.966 122.820 0.149 0.000 2.606 259 A HA 0.670 4.991 4.320 0.002 0.000 0.230 259 A C 1.599 179.328 177.584 0.242 0.000 1.279 259 A CA 0.574 52.761 52.037 0.250 0.000 1.010 259 A CB -0.284 18.830 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 3.697 3.960 0.002 0.000 0.261 260 G HA3 -0.264 3.697 3.960 0.002 0.000 0.261 260 G C 0.771 175.730 174.900 0.097 0.000 0.997 260 G CA 1.416 46.593 45.100 0.128 0.000 0.621 260 G HN 1.970 nan 8.290 nan 0.000 0.534 261 S N -0.942 114.814 115.700 0.094 0.000 3.132 261 S HA 0.771 5.242 4.470 0.002 0.000 0.322 261 S C 0.537 175.163 174.600 0.044 0.000 1.124 261 S CA 0.015 58.248 58.200 0.056 0.000 0.906 261 S CB 1.122 64.349 63.200 0.045 0.000 1.349 261 S HN 1.420 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 4.982 4.340 0.002 0.000 0.304 262 L C 0.957 177.865 176.870 0.064 0.000 1.292 262 L CA -0.287 54.575 54.840 0.037 0.000 1.012 262 L CB -0.108 41.964 42.059 0.022 0.000 1.414 262 L HN 0.779 nan 8.230 nan 0.000 0.603 263 G N 0.581 109.402 108.800 0.035 0.000 2.776 263 G HA2 0.093 4.054 3.960 0.002 0.000 0.209 263 G HA3 0.093 4.054 3.960 0.002 0.000 0.209 263 G C 1.103 176.016 174.900 0.022 0.000 1.145 263 G CA 0.334 45.442 45.100 0.014 0.000 0.791 263 G HN 0.418 nan 8.290 nan 0.000 0.530 264 L N 0.439 121.672 121.223 0.016 0.000 2.766 264 L HA 0.188 4.530 4.340 0.002 0.000 0.242 264 L C 0.229 177.121 176.870 0.038 0.000 1.136 264 L CA 0.017 54.861 54.840 0.007 0.000 0.933 264 L CB 0.459 42.504 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.328 116.908 114.554 0.042 0.000 2.771 265 T HA 0.367 4.718 4.350 0.002 0.000 0.291 265 T C -2.503 172.194 174.700 -0.004 0.000 0.954 265 T CA -1.269 60.843 62.100 0.019 0.000 1.045 265 T CB 1.402 70.273 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 -0.951 176.334 177.300 -0.025 0.000 1.301 266 P CA -0.748 62.346 63.100 -0.009 0.000 0.862 266 P CB 1.307 33.028 31.700 0.035 0.000 1.046 267 S N 1.262 116.929 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.374 4.470 0.002 0.000 0.294 267 S C -1.164 173.373 174.600 -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 64.743 63.200 -0.128 0.000 1.093 267 S HN 0.526 nan 8.310 nan 0.000 0.488 268 A N 2.142 124.847 122.820 -0.191 0.000 2.343 268 A HA 0.692 5.014 4.320 0.002 0.000 0.308 268 A C -0.855 176.404 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.909 52.037 -0.416 0.000 0.751 268 A CB 0.863 19.720 19.000 -0.237 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.388 120.674 118.700 -0.690 0.000 2.609 269 N HA 0.305 5.046 4.740 0.002 0.000 0.234 269 N C -1.200 173.889 175.510 -0.703 0.000 1.001 269 N CA -0.183 52.519 53.050 -0.581 0.000 0.926 269 N CB 1.163 39.403 38.487 -0.412 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.460 121.558 120.570 -0.788 0.000 2.371 270 I HA 0.247 4.418 4.170 0.002 0.000 0.290 270 I C 1.249 176.787 176.117 -0.965 0.000 1.028 270 I CA -0.131 60.653 61.300 -0.861 0.000 1.345 270 I CB 0.958 38.345 38.000 -1.021 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.501 271 G N 3.970 112.406 108.800 -0.607 0.000 2.667 271 G HA2 0.239 4.200 3.960 0.002 0.000 0.310 271 G HA3 0.239 4.200 3.960 0.002 0.000 0.310 271 G C 0.811 175.638 174.900 -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 -0.075 119.141 119.070 0.243 0.000 2.290 272 H HA -0.119 4.438 4.556 0.002 0.000 0.298 272 H C 2.211 177.668 175.328 0.215 0.000 1.087 272 H CA 2.159 58.396 56.048 0.316 0.000 1.291 272 H CB 0.347 30.280 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.711 119.871 120.400 0.303 0.000 2.435 273 K HA 0.194 4.516 4.320 0.002 0.000 0.199 273 K C 0.468 177.194 176.600 0.210 0.000 1.153 273 K CA 0.050 56.479 56.287 0.237 0.000 0.974 273 K CB 0.768 33.385 32.500 0.194 0.000 0.997 273 K HN -0.061 nan 8.250 nan 0.000 0.547 274 I N 0.906 121.568 120.570 0.152 0.000 3.062 274 I HA 0.311 4.483 4.170 0.002 0.000 0.318 274 I C -0.396 175.706 176.117 -0.025 0.000 1.026 274 I CA -0.618 60.724 61.300 0.070 0.000 1.096 274 I CB 1.994 39.991 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.862 117.487 115.700 -0.126 0.000 2.570 275 S HA 0.592 5.064 4.470 0.002 0.000 0.286 275 S C -1.093 173.259 174.600 -0.414 0.000 1.143 275 S CA -0.527 57.455 58.200 -0.363 0.000 0.921 275 S CB 0.952 63.848 63.200 -0.506 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.963 123.181 120.570 -0.587 0.000 2.474 276 I HA 0.557 4.728 4.170 0.002 0.000 0.294 276 I C -1.342 174.367 176.117 -0.679 0.000 1.005 276 I CA -0.671 60.361 61.300 -0.447 0.000 1.113 276 I CB 1.522 39.336 38.000 -0.310 0.000 1.289 276 I HN 0.492 nan 8.210 nan 0.000 0.436 277 F N 4.053 123.863 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.942 4.527 0.002 0.000 0.341 277 F C 0.192 175.856 175.800 -0.226 0.000 1.130 277 F CA -0.560 57.313 58.000 -0.212 0.000 0.962 277 F CB 1.449 40.343 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 5.230 4.350 0.002 0.000 0.269 278 E C -1.493 175.011 176.600 -0.161 0.000 0.924 278 E CA -1.558 54.750 56.400 -0.153 0.000 0.784 278 E CB 2.135 31.727 29.700 -0.179 0.000 1.292 278 E HN 0.519 nan 8.360 nan 0.000 0.447 279 A N 0.789 123.468 122.820 -0.235 0.000 2.304 279 A HA 0.425 4.746 4.320 0.002 0.000 0.301 279 A C 0.766 178.106 177.584 -0.406 0.000 1.132 279 A CA -0.441 51.390 52.037 -0.344 0.000 0.819 279 A CB 0.823 19.500 19.000 -0.538 0.000 1.094 279 A HN 0.778 nan 8.150 nan 0.000 0.492 280 V N -0.280 119.435 119.914 -0.331 0.000 3.647 280 V HA 0.149 4.270 4.120 0.002 0.000 0.279 280 V C 0.731 176.723 176.094 -0.170 0.000 1.314 280 V CA 0.779 62.951 62.300 -0.213 0.000 1.125 280 V CB -2.341 29.412 31.823 -0.116 0.000 0.907 280 V HN 0.931 nan 8.190 nan 0.000 0.434 281 H N 0.371 119.414 119.070 -0.046 0.000 2.581 281 H HA 0.744 5.301 4.556 0.002 0.000 0.369 281 H C 0.854 176.157 175.328 -0.042 0.000 1.351 281 H CA -0.092 55.931 56.048 -0.043 0.000 1.434 281 H CB -0.034 29.698 29.762 -0.049 0.000 1.558 281 H HN 0.227 nan 8.280 nan 0.000 0.608 282 G N -0.965 107.951 108.800 0.194 0.000 2.509 282 G HA2 0.250 4.211 3.960 0.002 0.000 0.269 282 G HA3 0.250 4.211 3.960 0.002 0.000 0.269 282 G C 0.299 175.281 174.900 0.137 0.000 1.416 282 G CA -0.347 44.815 45.100 0.104 0.000 1.052 282 G HN 0.653 nan 8.290 nan 0.000 0.542 283 S N -0.159 115.577 115.700 0.060 0.000 2.558 283 S HA 0.309 4.780 4.470 0.002 0.000 0.217 283 S C 1.515 176.127 174.600 0.020 0.000 0.975 283 S CA 0.672 58.899 58.200 0.044 0.000 0.912 283 S CB 0.071 63.283 63.200 0.021 0.000 0.776 283 S HN 1.802 nan 8.310 nan 0.000 0.526 284 A N 2.619 125.443 122.820 0.007 0.000 2.208 284 A HA -0.146 4.176 4.320 0.002 0.000 0.277 284 A C -0.497 177.075 177.584 -0.020 0.000 1.377 284 A CA 0.728 52.752 52.037 -0.022 0.000 0.758 284 A CB -1.360 17.603 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 0.855 178.147 177.300 -0.013 0.000 1.148 285 P CA 1.532 64.627 63.100 -0.009 0.000 0.803 285 P CB -0.045 31.652 31.700 -0.005 0.000 0.782 286 D N -0.938 119.452 120.400 -0.017 0.000 2.347 286 D HA -0.030 4.611 4.640 0.002 0.000 0.213 286 D C 1.508 177.795 176.300 -0.022 0.000 0.985 286 D CA 0.202 54.192 54.000 -0.017 0.000 0.879 286 D CB -0.401 40.389 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.731 121.283 120.570 -0.029 0.000 4.082 287 I HA 0.230 4.402 4.170 0.002 0.000 0.337 287 I C 0.289 176.386 176.117 -0.033 0.000 1.352 287 I CA -0.515 60.764 61.300 -0.036 0.000 1.097 287 I CB 0.296 38.265 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.044 122.761 122.820 -0.026 0.000 2.454 288 A HA 0.531 4.852 4.320 0.002 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 -0.447 18.544 19.000 -0.014 0.000 1.044 288 A HN 0.791 nan 8.150 nan 0.000 0.498 289 G N 1.764 110.553 108.800 -0.017 0.000 2.317 289 G HA2 -0.314 3.647 3.960 0.002 0.000 0.227 289 G HA3 -0.314 3.647 3.960 0.002 0.000 0.227 289 G C 0.837 175.729 174.900 -0.014 0.000 1.042 289 G CA 0.662 45.753 45.100 -0.014 0.000 0.623 289 G HN 0.741 nan 8.290 nan 0.000 0.509 290 Q N 0.202 119.992 119.800 -0.017 0.000 2.482 290 Q HA 0.315 4.657 4.340 0.002 0.000 0.209 290 Q C 0.943 176.934 176.000 -0.016 0.000 0.961 290 Q CA 0.609 56.403 55.803 -0.015 0.000 0.945 290 Q CB 0.188 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 -0.300 120.088 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.477 4.640 0.002 0.000 0.228 291 D C -0.115 176.169 176.300 -0.027 0.000 1.122 291 D CA 0.853 54.843 54.000 -0.018 0.000 0.758 291 D CB -0.715 40.082 40.800 -0.006 0.000 1.094 291 D HN 0.347 nan 8.370 nan 0.000 0.434 292 K N -0.863 119.510 120.400 -0.044 0.000 2.373 292 K HA 0.452 4.773 4.320 0.002 0.000 0.200 292 K C 1.114 177.653 176.600 -0.101 0.000 1.054 292 K CA 0.250 56.500 56.287 -0.062 0.000 1.065 292 K CB 0.785 33.251 32.500 -0.056 0.000 0.886 292 K HN 0.243 nan 8.250 nan 0.000 0.546 293 A N 2.313 125.071 122.820 -0.103 0.000 2.504 293 A HA -0.006 4.316 4.320 0.002 0.000 0.242 293 A C 0.089 177.555 177.584 -0.197 0.000 1.100 293 A CA 0.278 52.227 52.037 -0.147 0.000 0.786 293 A CB 0.007 18.938 19.000 -0.114 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.079 118.626 118.700 -0.254 0.000 2.623 294 N HA 0.315 5.057 4.740 0.002 0.000 0.256 294 N C -2.044 173.328 175.510 -0.230 0.000 1.045 294 N CA -2.123 50.735 53.050 -0.321 0.000 0.863 294 N CB 1.404 39.669 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 1.082 64.178 63.100 -0.006 0.000 0.800 295 P CB 0.224 31.975 31.700 0.085 0.000 0.772 296 T N 0.363 114.889 114.554 -0.047 0.000 2.653 296 T HA -0.232 4.119 4.350 0.002 0.000 0.268 296 T C 2.009 176.744 174.700 0.059 0.000 1.035 296 T CA 2.073 64.195 62.100 0.036 0.000 1.154 296 T CB -0.876 67.965 68.868 -0.045 0.000 0.862 296 T HN 0.172 nan 8.240 nan 0.000 0.441 297 A N 1.462 124.316 122.820 0.057 0.000 1.841 297 A HA -0.077 4.245 4.320 0.002 0.000 0.216 297 A C 2.281 179.902 177.584 0.061 0.000 1.199 297 A CA 1.753 53.849 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 -1.021 120.245 121.223 0.073 0.000 2.042 298 L HA -0.125 4.217 4.340 0.002 0.000 0.210 298 L C 2.208 179.087 176.870 0.015 0.000 1.076 298 L CA 1.682 56.522 54.840 0.000 0.000 0.749 298 L CB -0.764 41.292 42.059 -0.004 0.000 0.893 298 L HN 0.301 nan 8.230 nan 0.000 0.432 299 L N -0.772 120.491 121.223 0.066 0.000 2.042 299 L HA -0.223 4.119 4.340 0.002 0.000 0.210 299 L C 2.424 179.365 176.870 0.118 0.000 1.076 299 L CA 1.829 56.737 54.840 0.113 0.000 0.749 299 L CB -0.870 41.287 42.059 0.164 0.000 0.893 299 L HN 0.297 nan 8.230 nan 0.000 0.432 300 L N -1.796 119.483 121.223 0.095 0.000 2.156 300 L HA -0.150 4.192 4.340 0.002 0.000 0.208 300 L C 2.337 179.252 176.870 0.075 0.000 1.095 300 L CA 0.873 55.766 54.840 0.089 0.000 0.770 300 L CB -0.492 41.615 42.059 0.080 0.000 0.914 300 L HN 0.172 nan 8.230 nan 0.000 0.439 301 S N -0.570 115.163 115.700 0.054 0.000 2.402 301 S HA -0.139 4.333 4.470 0.002 0.000 0.229 301 S C 2.183 176.784 174.600 0.001 0.000 1.021 301 S CA 1.325 59.561 58.200 0.059 0.000 0.974 301 S CB -0.118 63.102 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.664 117.373 115.700 0.016 0.000 2.356 302 S HA -0.085 4.387 4.470 0.002 0.000 0.223 302 S C 2.078 176.742 174.600 0.106 0.000 1.032 302 S CA 1.231 59.472 58.200 0.069 0.000 1.005 302 S CB -0.621 62.705 63.200 0.209 0.000 0.867 302 S HN 0.358 nan 8.310 nan 0.000 0.449 303 V N 2.780 122.762 119.914 0.114 0.000 2.233 303 V HA -0.272 3.849 4.120 0.002 0.000 0.247 303 V C 2.390 178.481 176.094 -0.005 0.000 1.050 303 V CA 2.041 64.382 62.300 0.069 0.000 1.010 303 V CB -0.856 31.015 31.823 0.079 0.000 0.637 303 V HN 0.455 nan 8.190 nan 0.000 0.444 304 M N -1.115 118.488 119.600 0.005 0.000 2.116 304 M HA -0.350 4.131 4.480 0.002 0.000 0.255 304 M C 2.309 178.441 176.300 -0.280 0.000 1.075 304 M CA 2.565 57.874 55.300 0.016 0.000 1.087 304 M CB -0.530 32.176 32.600 0.176 0.000 1.340 304 M HN 0.417 nan 8.290 nan 0.000 0.402 305 M N 0.261 119.429 119.600 -0.719 0.000 2.077 305 M HA -0.219 4.263 4.480 0.002 0.000 0.261 305 M C 1.944 177.964 176.300 -0.467 0.000 1.070 305 M CA 1.637 56.199 55.300 -1.230 0.000 1.125 305 M CB -0.078 31.903 32.600 -1.031 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 4.007 4.340 0.002 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 -1.878 40.150 42.059 -0.052 0.000 0.896 306 L HN 0.445 nan 8.230 nan 0.000 0.438 307 N N -1.387 117.280 118.700 -0.054 0.000 2.061 307 N HA -0.279 4.462 4.740 0.002 0.000 0.193 307 N C 1.940 177.466 175.510 0.026 0.000 1.030 307 N CA 1.653 54.700 53.050 -0.005 0.000 0.856 307 N CB -0.565 37.938 38.487 0.027 0.000 1.023 307 N HN 0.579 nan 8.380 nan 0.000 0.424 308 H N 0.552 119.594 119.070 -0.046 0.000 2.457 308 H HA -0.005 4.552 4.556 0.002 0.000 0.297 308 H C 1.759 177.078 175.328 -0.015 0.000 1.092 308 H CA 1.070 57.145 56.048 0.045 0.000 1.309 308 H CB 0.155 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 -1.222 118.241 119.600 -0.228 0.000 2.476 309 M HA 0.058 4.539 4.480 0.002 0.000 0.262 309 M C 1.680 177.940 176.300 -0.067 0.000 1.111 309 M CA 1.018 56.138 55.300 -0.301 0.000 1.127 309 M CB 0.883 33.168 32.600 -0.524 0.000 1.376 309 M HN 0.523 nan 8.290 nan 0.000 0.465 310 G N 0.270 109.029 108.800 -0.069 0.000 2.211 310 G HA2 -0.183 3.779 3.960 0.002 0.000 0.201 310 G HA3 -0.183 3.779 3.960 0.002 0.000 0.201 310 G C 0.318 175.211 174.900 -0.011 0.000 0.997 310 G CA -0.508 44.581 45.100 -0.018 0.000 0.652 310 G HN 0.341 nan 8.290 nan 0.000 0.500 311 L N 2.902 124.100 121.223 -0.042 0.000 2.912 311 L HA 0.154 4.495 4.340 0.002 0.000 0.246 311 L C 2.269 179.165 176.870 0.043 0.000 1.371 311 L CA 0.387 55.235 54.840 0.014 0.000 1.196 311 L CB -1.042 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 -0.189 114.378 114.554 0.021 0.000 2.564 312 T HA -0.276 4.075 4.350 0.002 0.000 0.264 312 T C 1.744 176.446 174.700 0.004 0.000 1.100 312 T CA 2.195 64.300 62.100 0.007 0.000 1.171 312 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 312 T HN 0.550 nan 8.240 nan 0.000 0.430 313 N N 0.841 119.538 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.584 4.740 0.002 0.000 0.193 313 N C 1.743 177.176 175.510 -0.128 0.000 1.021 313 N CA 1.781 54.784 53.050 -0.078 0.000 0.862 313 N CB -0.681 37.732 38.487 -0.123 0.000 1.018 313 N HN 0.602 nan 8.380 nan 0.000 0.429 314 H N 0.701 119.723 119.070 -0.079 0.000 2.357 314 H HA 0.135 4.692 4.556 0.002 0.000 0.301 314 H C 2.146 177.402 175.328 -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 29.432 29.762 -0.180 0.000 1.389 314 H HN 0.297 nan 8.280 nan 0.000 0.511 315 A N 1.052 123.890 122.820 0.031 0.000 1.851 315 A HA -0.227 4.094 4.320 0.002 0.000 0.216 315 A C 1.839 179.426 177.584 0.005 0.000 1.195 315 A CA 2.088 54.129 52.037 0.007 0.000 0.622 315 A CB -0.560 18.443 19.000 0.005 0.000 0.831 315 A HN 0.361 nan 8.150 nan 0.000 0.444 316 D N -0.772 119.625 120.400 -0.005 0.000 2.158 316 D HA -0.208 4.434 4.640 0.002 0.000 0.197 316 D C 2.006 178.296 176.300 -0.016 0.000 0.995 316 D CA 1.565 55.560 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 0.282 120.060 119.800 -0.038 0.000 2.020 317 Q HA -0.135 4.207 4.340 0.002 0.000 0.202 317 Q C 2.210 178.198 176.000 -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 0.333 120.898 120.570 -0.009 0.000 2.676 318 I HA -0.192 3.980 4.170 0.002 0.000 0.259 318 I C 2.529 178.673 176.117 0.045 0.000 1.194 318 I CA 0.768 62.080 61.300 0.021 0.000 1.473 318 I CB -0.247 37.771 38.000 0.031 0.000 1.096 318 I HN 0.409 nan 8.210 nan 0.000 0.443 319 Q N 1.226 121.049 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.226 4.340 0.002 0.000 0.195 319 Q C 1.948 177.970 176.000 0.037 0.000 0.974 319 Q CA 0.833 56.666 55.803 0.050 0.000 0.846 319 Q CB 0.013 28.782 28.738 0.052 0.000 0.943 319 Q HN 0.284 nan 8.270 nan 0.000 0.516 320 N N 0.522 119.236 118.700 0.023 0.000 2.036 320 N HA -0.143 4.599 4.740 0.002 0.000 0.195 320 N C 0.590 176.107 175.510 0.013 0.000 1.037 320 N CA 1.673 54.733 53.050 0.017 0.000 0.855 320 N CB -0.177 38.313 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.650 122.172 122.820 0.003 0.000 2.710 321 A HA 0.587 4.908 4.320 0.002 0.000 0.253 321 A C 0.580 178.163 177.584 -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 0.660 nan 8.150 nan 0.000 0.585 322 V N -2.946 116.958 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.717 4.120 0.002 0.000 0.287 322 V C 1.634 177.715 176.094 -0.020 0.000 2.464 322 V CA 1.801 64.082 62.300 -0.031 0.000 2.170 322 V CB -2.481 29.335 31.823 -0.011 0.000 1.557 322 V HN 2.022 nan 8.190 nan 0.000 0.488 323 L N -2.955 118.248 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.958 4.340 0.002 0.000 0.237 323 L C 2.242 179.163 176.870 0.086 0.000 1.138 323 L CA 2.954 57.814 54.840 0.033 0.000 0.841 323 L CB -2.035 40.127 42.059 0.172 0.000 0.979 323 L HN 0.909 nan 8.230 nan 0.000 0.435 324 S N -1.487 114.264 115.700 0.084 0.000 2.387 324 S HA -0.234 4.237 4.470 0.002 0.000 0.230 324 S C 1.934 176.574 174.600 0.067 0.000 1.035 324 S CA 2.124 60.375 58.200 0.084 0.000 1.014 324 S CB -0.380 62.861 63.200 0.069 0.000 0.836 324 S HN 0.706 nan 8.310 nan 0.000 0.466 325 T N 0.697 115.272 114.554 0.035 0.000 3.009 325 T HA 0.119 4.470 4.350 0.002 0.000 0.258 325 T C 1.659 176.363 174.700 0.006 0.000 1.063 325 T CA 0.846 62.958 62.100 0.021 0.000 1.139 325 T CB -0.204 68.668 68.868 0.006 0.000 0.890 325 T HN 0.511 nan 8.240 nan 0.000 0.471 326 I N 0.914 121.463 120.570 -0.035 0.000 2.830 326 I HA 0.308 4.480 4.170 0.002 0.000 0.263 326 I C 1.796 177.907 176.117 -0.010 0.000 1.230 326 I CA 0.982 62.227 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 0.089 nan 8.210 nan 0.000 0.455 327 A N 0.412 123.289 122.820 0.094 0.000 2.281 327 A HA 0.341 4.662 4.320 0.002 0.000 0.231 327 A C 0.685 178.348 177.584 0.133 0.000 1.317 327 A CA 0.133 52.289 52.037 0.198 0.000 0.959 327 A CB -0.968 18.168 19.000 0.227 0.000 0.900 327 A HN 0.408 nan 8.150 nan 0.000 0.497 328 S N 0.093 115.845 115.700 0.087 0.000 2.733 328 S HA 0.629 5.101 4.470 0.002 0.000 0.307 328 S C -0.092 174.541 174.600 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 1.570 nan 8.310 nan 0.000 0.477 329 G N 4.722 113.560 108.800 0.063 0.000 3.306 329 G HA2 0.021 3.982 3.960 0.002 0.000 0.672 329 G HA3 0.021 3.982 3.960 0.002 0.000 0.672 329 G C -2.864 172.077 174.900 0.068 0.000 1.212 329 G CA -1.010 44.121 45.100 0.053 0.000 1.150 329 G HN 0.401 nan 8.290 nan 0.000 0.509 330 P HA -0.042 nan 4.420 nan 0.000 0.228 330 P C 1.823 179.162 177.300 0.064 0.000 1.151 330 P CA 1.345 64.487 63.100 0.070 0.000 0.770 330 P CB 0.312 32.047 31.700 0.060 0.000 0.786 331 E N -0.631 119.602 120.200 0.054 0.000 2.106 331 E HA -0.123 4.228 4.350 0.002 0.000 0.192 331 E C 0.755 177.395 176.600 0.067 0.000 0.984 331 E CA 0.953 57.383 56.400 0.049 0.000 0.806 331 E CB -0.781 28.940 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 0.069 4.810 4.740 0.002 0.000 0.273 332 N C 0.378 176.007 175.510 0.199 0.000 1.318 332 N CA -0.065 53.065 53.050 0.134 0.000 0.935 332 N CB -0.031 38.508 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.607 119.093 120.500 0.333 0.000 3.672 333 R HA -0.137 4.204 4.340 0.002 0.000 0.560 333 R C -0.609 175.729 176.300 0.063 0.000 0.241 333 R CA 0.752 56.975 56.100 0.205 0.000 1.736 333 R CB -1.942 28.421 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.121 113.367 114.554 -0.110 0.000 2.858 334 T HA 0.471 4.822 4.350 0.002 0.000 0.285 334 T C 1.425 176.067 174.700 -0.097 0.000 1.052 334 T CA -0.281 61.735 62.100 -0.139 0.000 1.009 334 T CB 1.687 70.387 68.868 -0.280 0.000 1.241 334 T HN 0.663 nan 8.240 nan 0.000 0.542 335 G N 1.019 109.769 108.800 -0.084 0.000 2.450 335 G HA2 -0.226 3.735 3.960 0.002 0.000 0.220 335 G HA3 -0.226 3.735 3.960 0.002 0.000 0.220 335 G C 1.126 175.989 174.900 -0.062 0.000 1.130 335 G CA 1.121 46.188 45.100 -0.055 0.000 0.760 335 G HN 0.898 nan 8.290 nan 0.000 0.557 336 D N 0.374 120.704 120.400 -0.116 0.000 2.350 336 D HA -0.067 4.574 4.640 0.002 0.000 0.216 336 D C 1.634 177.838 176.300 -0.160 0.000 0.968 336 D CA 0.437 54.358 54.000 -0.132 0.000 0.894 336 D CB -0.183 40.503 40.800 -0.191 0.000 0.909 336 D HN 0.398 nan 8.370 nan 0.000 0.520 337 L N -0.530 120.595 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.796 4.340 0.002 0.000 0.279 337 L C 1.095 178.036 176.870 0.120 0.000 1.287 337 L CA -0.011 54.743 54.840 -0.143 0.000 1.024 337 L CB 0.506 42.351 42.059 -0.357 0.000 1.409 337 L HN 0.042 nan 8.230 nan 0.000 0.580 338 A N -0.532 122.347 122.820 0.098 0.000 4.109 338 A HA -0.204 4.117 4.320 0.002 0.000 0.250 338 A C 1.284 178.902 177.584 0.057 0.000 0.772 338 A CA 0.902 52.993 52.037 0.090 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.563 nan 8.150 nan 0.000 0.723 339 G N -1.314 107.515 108.800 0.049 0.000 2.794 339 G HA2 0.378 4.340 3.960 0.002 0.000 0.249 339 G HA3 0.378 4.340 3.960 0.002 0.000 0.249 339 G C 0.988 175.907 174.900 0.030 0.000 1.236 339 G CA 1.311 46.438 45.100 0.046 0.000 0.880 339 G HN 1.726 nan 8.290 nan 0.000 0.586 340 T N -3.055 111.523 114.554 0.040 0.000 2.975 340 T HA 0.568 4.919 4.350 0.002 0.000 0.257 340 T C 1.052 175.773 174.700 0.035 0.000 1.003 340 T CA 0.669 62.787 62.100 0.030 0.000 0.932 340 T CB 0.201 69.088 68.868 0.031 0.000 1.087 340 T HN 0.935 nan 8.240 nan 0.000 0.512 341 A N 1.841 124.696 122.820 0.057 0.000 2.366 341 A HA 0.593 4.915 4.320 0.002 0.000 0.249 341 A C 0.674 178.291 177.584 0.056 0.000 1.084 341 A CA -0.110 51.975 52.037 0.079 0.000 0.794 341 A CB 0.238 19.328 19.000 0.151 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.641 113.950 114.554 0.062 0.000 2.881 342 T HA 0.314 4.666 4.350 0.002 0.000 0.278 342 T C 1.460 176.200 174.700 0.067 0.000 0.982 342 T CA 0.379 62.502 62.100 0.039 0.000 0.989 342 T CB 0.670 69.558 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.016 116.587 114.554 0.029 0.000 2.720 343 T HA -0.096 4.256 4.350 0.002 0.000 0.268 343 T C 2.237 177.000 174.700 0.106 0.000 1.037 343 T CA 1.972 64.102 62.100 0.048 0.000 1.144 343 T CB -0.523 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 1.627 117.369 115.700 0.070 0.000 2.351 344 S HA -0.149 4.322 4.470 0.002 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 62.679 63.200 0.040 0.000 0.928 344 S HN 0.774 nan 8.310 nan 0.000 0.433 345 S N 0.858 116.609 115.700 0.085 0.000 2.423 345 S HA -0.034 4.438 4.470 0.002 0.000 0.231 345 S C 1.639 176.300 174.600 0.101 0.000 1.014 345 S CA 0.686 58.932 58.200 0.076 0.000 0.965 345 S CB -0.673 62.567 63.200 0.067 0.000 0.785 345 S HN 0.431 nan 8.310 nan 0.000 0.495 346 F N 3.692 123.645 119.950 0.006 0.000 2.146 346 F HA -0.083 4.446 4.527 0.002 0.000 0.298 346 F C 2.524 178.335 175.800 0.018 0.000 1.096 346 F CA 1.851 59.856 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 0.315 nan 8.300 nan 0.000 0.480 347 T N -0.391 114.248 114.554 0.142 0.000 2.777 347 T HA -0.197 4.155 4.350 0.002 0.000 0.266 347 T C 1.688 176.384 174.700 -0.006 0.000 1.040 347 T CA 1.454 63.596 62.100 0.071 0.000 1.141 347 T CB -0.668 68.265 68.868 0.110 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.428 122.628 120.200 -0.000 0.000 2.072 348 E HA 0.056 4.408 4.350 0.002 0.000 0.190 348 E C 2.575 179.144 176.600 -0.053 0.000 0.982 348 E CA 0.921 57.313 56.400 -0.013 0.000 0.803 348 E CB -0.514 29.188 29.700 0.003 0.000 0.755 348 E HN 0.552 nan 8.360 nan 0.000 0.453 349 A N 1.709 124.479 122.820 -0.083 0.000 2.024 349 A HA -0.101 4.220 4.320 0.002 0.000 0.220 349 A C 2.478 179.946 177.584 -0.193 0.000 1.164 349 A CA 1.205 53.168 52.037 -0.125 0.000 0.643 349 A CB -0.651 18.269 19.000 -0.132 0.000 0.806 349 A HN 0.170 nan 8.150 nan 0.000 0.451 350 V N 0.161 119.918 119.914 -0.262 0.000 2.255 350 V HA -0.196 3.925 4.120 0.002 0.000 0.243 350 V C 2.364 178.391 176.094 -0.111 0.000 1.038 350 V CA 1.774 63.922 62.300 -0.254 0.000 1.008 350 V CB -0.485 31.162 31.823 -0.294 0.000 0.645 350 V HN 0.587 nan 8.190 nan 0.000 0.449 351 I N 0.007 120.540 120.570 -0.062 0.000 2.399 351 I HA -0.271 3.901 4.170 0.002 0.000 0.254 351 I C 2.532 178.634 176.117 -0.025 0.000 1.146 351 I CA 1.292 62.581 61.300 -0.019 0.000 1.412 351 I CB -0.566 37.438 38.000 0.007 0.000 1.076 351 I HN 0.365 nan 8.210 nan 0.000 0.432 352 K N 1.447 121.823 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.154 4.320 0.002 0.000 0.210 352 K C 1.734 178.315 176.600 -0.032 0.000 1.049 352 K CA 1.294 57.562 56.287 -0.032 0.000 0.929 352 K CB -0.517 31.961 32.500 -0.037 0.000 0.714 352 K HN 0.471 nan 8.250 nan 0.000 0.440 353 R N 1.454 121.928 120.500 -0.043 0.000 2.335 353 R HA 0.125 4.467 4.340 0.002 0.000 0.223 353 R C 1.036 177.317 176.300 -0.031 0.000 0.940 353 R CA -0.174 55.905 56.100 -0.036 0.000 1.086 353 R CB -0.820 29.455 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 4.341 4.340 0.002 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