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_F 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 1.808 121.608 119.800 -0.000 0.000 2.354 5 Q HA 0.356 4.696 4.340 0.000 0.000 0.244 5 Q C -2.329 173.683 176.000 0.021 0.000 0.969 5 Q CA -1.949 53.856 55.803 0.003 0.000 0.885 5 Q CB 0.141 28.894 28.738 0.024 0.000 1.241 5 Q HN 0.216 nan 8.270 nan 0.000 0.461 6 P HA -0.061 nan 4.420 nan 0.000 0.260 6 P C 0.407 177.765 177.300 0.096 0.000 1.185 6 P CA 0.378 63.466 63.100 -0.021 0.000 0.763 6 P CB 0.553 32.094 31.700 -0.266 0.000 0.776 7 S N 4.265 120.033 115.700 0.114 0.000 2.407 7 S HA -0.179 4.291 4.470 0.000 0.000 0.235 7 S C 1.727 176.456 174.600 0.215 0.000 1.036 7 S CA 1.004 59.294 58.200 0.150 0.000 1.013 7 S CB -0.599 62.688 63.200 0.145 0.000 0.820 7 S HN 0.300 nan 8.310 nan 0.000 0.476 8 I N 1.132 121.865 120.570 0.271 0.000 2.202 8 I HA -0.024 4.146 4.170 0.000 0.000 0.242 8 I C 2.128 178.490 176.117 0.408 0.000 1.091 8 I CA 1.666 63.187 61.300 0.368 0.000 1.368 8 I CB -1.385 36.889 38.000 0.457 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.534 110.607 108.800 0.456 0.000 3.936 9 G HA2 0.076 4.036 3.960 0.000 0.000 0.296 9 G HA3 0.076 4.036 3.960 0.000 0.000 0.296 9 G C 0.314 175.468 174.900 0.424 0.000 1.121 9 G CA -0.384 44.954 45.100 0.396 0.000 0.899 9 G HN 0.015 nan 8.290 nan 0.000 0.542 10 R N 0.646 121.326 120.500 0.300 0.000 2.504 10 R HA -0.058 4.282 4.340 0.000 0.000 0.291 10 R C -0.345 176.063 176.300 0.180 0.000 0.974 10 R CA -0.294 55.920 56.100 0.189 0.000 1.077 10 R CB 0.025 30.410 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.692 121.914 120.300 -0.130 0.000 2.526 11 Y HA -0.056 4.494 4.550 0.000 0.000 0.330 11 Y C 0.184 176.077 175.900 -0.012 0.000 1.156 11 Y CA 0.264 58.300 58.100 -0.108 0.000 1.419 11 Y CB 0.817 39.100 38.460 -0.294 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.130 121.490 114.554 -0.323 0.000 3.151 12 T HA 0.186 4.536 4.350 0.000 0.000 0.332 12 T C 1.058 175.325 174.700 -0.721 0.000 1.245 12 T CA 0.035 61.917 62.100 -0.364 0.000 1.019 12 T CB 0.306 69.099 68.868 -0.125 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.502 110.860 108.800 -0.737 0.000 2.509 13 G HA2 -0.131 3.829 3.960 0.000 0.000 0.180 13 G HA3 -0.131 3.829 3.960 0.000 0.000 0.180 13 G C 0.386 175.247 174.900 -0.066 0.000 1.446 13 G CA 0.508 45.328 45.100 -0.466 0.000 0.888 13 G HN 0.815 nan 8.290 nan 0.000 0.536 14 K N -0.273 120.144 120.400 0.028 0.000 5.946 14 K HA -0.115 4.205 4.320 0.000 0.000 0.541 14 K C -2.839 173.666 176.600 -0.158 0.000 1.298 14 K CA 0.419 56.669 56.287 -0.061 0.000 1.487 14 K CB -1.421 31.051 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 -0.272 62.447 63.100 -0.635 0.000 0.776 15 P CB 0.475 31.695 31.700 -0.801 0.000 0.881 16 N N 4.942 123.546 118.700 -0.160 0.000 2.394 16 N HA -0.050 4.690 4.740 0.000 0.000 0.282 16 N C -1.497 173.960 175.510 -0.088 0.000 1.351 16 N CA -1.023 51.978 53.050 -0.082 0.000 0.936 16 N CB -0.267 38.194 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 1.478 64.539 63.100 -0.065 0.000 0.841 17 P CB 0.066 31.738 31.700 -0.046 0.000 0.784 18 S N -2.395 113.281 115.700 -0.041 0.000 2.406 18 S HA -0.033 4.437 4.470 0.000 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 -1.141 62.047 63.200 -0.020 0.000 0.798 18 S HN 0.112 nan 8.310 nan 0.000 0.488 19 T N -0.034 114.491 114.554 -0.048 0.000 2.940 19 T HA 0.652 5.002 4.350 0.000 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 1.443 70.283 68.868 -0.048 0.000 1.079 19 T HN 0.183 nan 8.240 nan 0.000 0.496 20 G N 0.624 109.379 108.800 -0.076 0.000 2.535 20 G HA2 -0.045 3.916 3.960 0.000 0.000 0.218 20 G HA3 -0.045 3.916 3.960 0.000 0.000 0.218 20 G C 0.404 175.215 174.900 -0.148 0.000 1.122 20 G CA 0.462 45.504 45.100 -0.098 0.000 0.769 20 G HN 0.545 nan 8.290 nan 0.000 0.549 21 K N -0.682 119.640 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.783 4.320 0.000 0.000 0.255 21 K C -0.976 175.528 176.600 -0.162 0.000 0.988 21 K CA -0.701 55.514 56.287 -0.120 0.000 0.915 21 K CB 1.060 33.511 32.500 -0.082 0.000 1.043 21 K HN 0.138 nan 8.250 nan 0.000 0.457 22 Y N 0.334 120.601 120.300 -0.055 0.000 2.335 22 Y HA 0.138 4.688 4.550 0.000 0.000 0.323 22 Y C 0.612 176.493 175.900 -0.033 0.000 1.224 22 Y CA -0.386 57.711 58.100 -0.006 0.000 1.241 22 Y CB 1.351 39.836 38.460 0.041 0.000 1.235 22 Y HN 0.490 nan 8.280 nan 0.000 0.492 23 T N 0.515 115.191 114.554 0.204 0.000 2.795 23 T HA 0.659 5.009 4.350 0.000 0.000 0.282 23 T C -0.779 174.017 174.700 0.161 0.000 0.980 23 T CA -0.784 61.394 62.100 0.130 0.000 1.012 23 T CB 0.956 69.893 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.621 122.630 119.914 0.157 0.000 2.577 24 V HA 0.391 4.511 4.120 0.000 0.000 0.303 24 V C 0.126 176.436 176.094 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 1.079 nan 8.190 nan 0.000 0.423 25 S N 3.556 119.392 115.700 0.228 0.000 2.564 25 S HA 0.366 4.836 4.470 0.000 0.000 0.278 25 S C 0.311 175.020 174.600 0.182 0.000 1.333 25 S CA -0.085 58.230 58.200 0.192 0.000 1.048 25 S CB 0.955 64.200 63.200 0.075 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.196 122.167 119.950 0.035 0.000 2.293 26 F HA 0.416 4.943 4.527 0.000 0.000 0.272 26 F C 0.522 176.255 175.800 -0.112 0.000 1.053 26 F CA -0.039 57.890 58.000 -0.118 0.000 1.152 26 F CB 0.072 38.924 39.000 -0.245 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.548 122.209 120.570 0.151 0.000 6.907 27 I HA -0.277 3.893 4.170 0.000 0.000 0.126 27 I C 0.751 176.943 176.117 0.125 0.000 1.831 27 I CA 0.246 61.586 61.300 0.067 0.000 2.040 27 I CB -1.206 36.767 38.000 -0.045 0.000 3.562 27 I HN 0.407 nan 8.210 nan 0.000 0.170 28 E N 2.695 123.066 120.200 0.284 0.000 2.171 28 E HA -0.057 4.293 4.350 0.000 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 29.785 29.700 0.087 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.916 110.749 108.800 0.054 0.000 2.796 29 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 29 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 29 G C -0.797 174.117 174.900 0.024 0.000 1.381 29 G CA -0.067 45.046 45.100 0.022 0.000 0.867 29 G HN 0.281 nan 8.290 nan 0.000 0.552 30 D N -0.487 119.923 120.400 0.017 0.000 2.506 30 D HA 0.797 5.437 4.640 0.000 0.000 0.254 30 D C 1.225 177.534 176.300 0.015 0.000 1.089 30 D CA 0.805 54.814 54.000 0.015 0.000 1.050 30 D CB 0.702 41.510 40.800 0.013 0.000 1.221 30 D HN 2.041 nan 8.370 nan 0.000 0.589 31 G N 0.308 109.114 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.659 3.960 0.000 0.000 0.265 31 G HA3 -0.302 3.659 3.960 0.000 0.000 0.265 31 G C 0.877 175.780 174.900 0.004 0.000 1.150 31 G CA 0.268 45.372 45.100 0.007 0.000 0.959 31 G HN 1.184 nan 8.290 nan 0.000 0.556 32 I N 0.613 121.185 120.570 0.003 0.000 3.334 32 I HA 0.348 4.519 4.170 0.000 0.000 0.282 32 I C 2.204 178.330 176.117 0.015 0.000 1.313 32 I CA 1.449 62.745 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 2.627 111.445 108.800 0.030 0.000 2.514 33 G HA2 -0.173 3.788 3.960 0.000 0.000 0.217 33 G HA3 -0.173 3.788 3.960 0.000 0.000 0.217 33 G C -0.427 174.493 174.900 0.034 0.000 1.198 33 G CA 1.180 46.306 45.100 0.043 0.000 0.780 33 G HN 0.382 nan 8.290 nan 0.000 0.565 34 P HA -0.137 nan 4.420 nan 0.000 0.214 34 P C 1.812 179.092 177.300 -0.033 0.000 1.169 34 P CA 1.972 65.059 63.100 -0.021 0.000 0.908 34 P CB -0.212 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 -0.155 4.196 4.350 0.000 0.000 0.192 35 E C 2.232 178.825 176.600 -0.011 0.000 0.991 35 E CA 0.888 57.276 56.400 -0.020 0.000 0.799 35 E CB -1.224 28.466 29.700 -0.017 0.000 0.748 35 E HN 0.189 nan 8.360 nan 0.000 0.449 36 I N 1.317 121.888 120.570 0.002 0.000 2.423 36 I HA -0.245 3.925 4.170 0.000 0.000 0.254 36 I C 1.878 178.016 176.117 0.035 0.000 1.151 36 I CA 0.850 62.162 61.300 0.021 0.000 1.421 36 I CB 0.071 38.095 38.000 0.039 0.000 1.079 36 I HN 0.077 nan 8.210 nan 0.000 0.431 37 S N 0.822 116.536 115.700 0.023 0.000 2.336 37 S HA -0.180 4.290 4.470 0.000 0.000 0.216 37 S C 1.804 176.292 174.600 -0.185 0.000 1.032 37 S CA 1.573 59.784 58.200 0.018 0.000 0.973 37 S CB -0.108 63.088 63.200 -0.006 0.000 0.888 37 S HN 0.476 nan 8.310 nan 0.000 0.455 38 K N 1.446 121.726 120.400 -0.200 0.000 2.283 38 K HA 0.039 4.359 4.320 0.000 0.000 0.202 38 K C 2.015 178.573 176.600 -0.070 0.000 1.048 38 K CA 1.498 57.672 56.287 -0.189 0.000 0.948 38 K CB -0.370 32.048 32.500 -0.136 0.000 0.742 38 K HN 0.192 nan 8.250 nan 0.000 0.458 39 S N 0.320 116.007 115.700 -0.022 0.000 2.374 39 S HA -0.127 4.343 4.470 0.000 0.000 0.227 39 S C 1.824 176.466 174.600 0.071 0.000 1.037 39 S CA 1.529 59.755 58.200 0.044 0.000 1.024 39 S CB -0.326 62.915 63.200 0.068 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.340 121.273 119.914 0.031 0.000 2.488 40 V HA -0.033 4.087 4.120 0.000 0.000 0.246 40 V C 2.486 178.621 176.094 0.069 0.000 1.046 40 V CA 1.713 64.038 62.300 0.042 0.000 1.053 40 V CB -0.641 31.147 31.823 -0.058 0.000 0.679 40 V HN 0.421 nan 8.190 nan 0.000 0.458 41 K N 0.288 120.660 120.400 -0.046 0.000 2.063 41 K HA -0.180 4.140 4.320 0.000 0.000 0.208 41 K C 2.271 179.029 176.600 0.263 0.000 1.048 41 K CA 1.466 57.833 56.287 0.133 0.000 0.928 41 K CB -0.194 32.246 32.500 -0.099 0.000 0.713 41 K HN 0.412 nan 8.250 nan 0.000 0.442 42 K N 0.729 121.219 120.400 0.151 0.000 1.985 42 K HA -0.107 4.213 4.320 0.000 0.000 0.210 42 K C 2.154 178.869 176.600 0.192 0.000 1.047 42 K CA 1.402 57.777 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 0.136 nan 8.250 nan 0.000 0.439 43 I N 0.434 121.132 120.570 0.212 0.000 2.315 43 I HA -0.286 3.884 4.170 0.000 0.000 0.251 43 I C 2.246 178.553 176.117 0.315 0.000 1.125 43 I CA 1.284 62.722 61.300 0.231 0.000 1.392 43 I CB -0.305 37.842 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.889 120.943 119.950 0.173 0.000 2.128 44 F HA -0.203 4.324 4.527 0.000 0.000 0.295 44 F C 2.984 178.858 175.800 0.123 0.000 1.100 44 F CA 1.533 59.646 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 0.430 116.315 115.700 0.308 0.000 2.369 45 S HA -0.304 4.166 4.470 0.000 0.000 0.225 45 S C 2.384 177.046 174.600 0.103 0.000 1.043 45 S CA 1.864 60.163 58.200 0.165 0.000 1.074 45 S CB -0.942 62.347 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.647 124.529 122.820 0.103 0.000 1.917 46 A HA 0.131 4.451 4.320 0.000 0.000 0.219 46 A C 2.421 180.035 177.584 0.050 0.000 1.182 46 A CA 2.136 54.212 52.037 0.066 0.000 0.633 46 A CB -1.447 17.590 19.000 0.061 0.000 0.819 46 A HN 1.169 nan 8.150 nan 0.000 0.448 47 A N -1.228 121.622 122.820 0.051 0.000 2.238 47 A HA 0.226 4.546 4.320 0.000 0.000 0.208 47 A C 0.636 178.276 177.584 0.092 0.000 1.177 47 A CA 0.579 52.642 52.037 0.045 0.000 0.804 47 A CB -0.426 18.588 19.000 0.023 0.000 0.823 47 A HN 0.590 nan 8.150 nan 0.000 0.482 48 N N -1.090 117.647 118.700 0.062 0.000 2.758 48 N HA -0.129 4.612 4.740 0.000 0.000 0.248 48 N C -0.013 175.504 175.510 0.012 0.000 1.076 48 N CA 1.029 54.116 53.050 0.061 0.000 0.696 48 N CB -2.512 36.028 38.487 0.087 0.000 0.979 48 N HN 0.846 nan 8.380 nan 0.000 0.550 49 V N -2.245 117.588 119.914 -0.135 0.000 2.521 49 V HA 0.334 4.454 4.120 0.000 0.000 0.286 49 V C -1.394 174.555 176.094 -0.241 0.000 1.034 49 V CA -1.313 60.743 62.300 -0.407 0.000 1.045 49 V CB 0.806 32.341 31.823 -0.480 0.000 0.974 49 V HN -0.061 nan 8.190 nan 0.000 0.480 50 P HA 0.289 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 0.782 63.846 63.100 -0.060 0.000 0.856 50 P CB -0.534 31.207 31.700 0.069 0.000 1.820 51 I N 0.871 121.356 120.570 -0.142 0.000 2.534 51 I HA 0.208 4.379 4.170 0.000 0.000 0.288 51 I C 0.219 176.062 176.117 -0.458 0.000 1.077 51 I CA -0.880 60.259 61.300 -0.268 0.000 1.051 51 I CB 2.660 40.429 38.000 -0.385 0.000 1.234 51 I HN 0.014 nan 8.210 nan 0.000 0.425 52 E N 5.318 125.301 120.200 -0.361 0.000 2.191 52 E HA 0.363 4.713 4.350 0.000 0.000 0.274 52 E C -1.812 174.622 176.600 -0.277 0.000 0.948 52 E CA -0.796 55.414 56.400 -0.316 0.000 0.802 52 E CB 1.484 31.120 29.700 -0.106 0.000 1.137 52 E HN 0.411 nan 8.360 nan 0.000 0.397 53 W N 1.899 123.244 121.300 0.075 0.000 2.331 53 W HA 0.212 4.872 4.660 0.000 0.000 0.306 53 W C 0.338 176.896 176.519 0.066 0.000 1.162 53 W CA -0.657 56.737 57.345 0.082 0.000 1.232 53 W CB 1.128 30.601 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.218 123.632 120.200 0.357 0.000 2.490 54 E HA 0.124 4.474 4.350 0.000 0.000 0.232 54 E C 0.101 176.828 176.600 0.212 0.000 1.091 54 E CA -0.326 56.208 56.400 0.222 0.000 1.050 54 E CB 0.173 29.972 29.700 0.166 0.000 1.342 54 E HN 0.381 nan 8.360 nan 0.000 0.454 55 S N 1.654 117.470 115.700 0.193 0.000 2.549 55 S HA 0.155 4.625 4.470 0.000 0.000 0.286 55 S C 0.289 174.959 174.600 0.118 0.000 1.314 55 S CA -0.508 57.790 58.200 0.164 0.000 1.062 55 S CB 0.088 63.334 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.439 120.807 119.300 0.112 0.000 3.080 56 C HA 0.832 5.292 4.460 0.000 0.000 0.307 56 C C -0.855 174.179 174.990 0.073 0.000 1.311 56 C CA -1.030 58.039 59.018 0.087 0.000 1.533 56 C CB 0.909 28.703 27.740 0.089 0.000 1.970 56 C HN 0.877 nan 8.230 nan 0.000 0.467 57 D N 0.275 120.714 120.400 0.064 0.000 2.344 57 D HA 0.518 5.158 4.640 0.000 0.000 0.239 57 D C 0.606 176.939 176.300 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 1.063 121.006 119.914 0.050 0.000 3.514 58 V HA 0.268 4.388 4.120 0.000 0.000 0.301 58 V C 0.744 176.858 176.094 0.032 0.000 1.346 58 V CA -0.570 61.759 62.300 0.048 0.000 1.156 58 V CB -0.653 31.200 31.823 0.050 0.000 1.029 58 V HN 0.402 nan 8.190 nan 0.000 0.428 59 S N 3.614 119.337 115.700 0.038 0.000 2.596 59 S HA 0.200 4.670 4.470 0.000 0.000 0.298 59 S C -2.042 172.585 174.600 0.046 0.000 1.255 59 S CA 0.015 58.242 58.200 0.046 0.000 1.083 59 S CB 0.308 63.539 63.200 0.052 0.000 0.837 59 S HN 0.473 nan 8.310 nan 0.000 0.499 60 P HA 0.315 nan 4.420 nan 0.000 0.279 60 P C -0.132 177.205 177.300 0.062 0.000 1.239 60 P CA -0.418 62.669 63.100 -0.021 0.000 0.789 60 P CB 0.472 32.093 31.700 -0.130 0.000 0.933 61 I N 1.115 121.684 120.570 -0.002 0.000 3.562 61 I HA 0.308 4.478 4.170 0.000 0.000 0.285 61 I C 0.367 176.506 176.117 0.037 0.000 1.211 61 I CA -0.356 61.008 61.300 0.107 0.000 0.887 61 I CB 0.293 38.321 38.000 0.047 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.960 120.909 119.950 -0.001 0.000 2.566 62 F HA 0.261 4.788 4.527 0.000 0.000 0.352 62 F C -0.365 175.430 175.800 -0.008 0.000 1.534 62 F CA -0.459 57.539 58.000 -0.003 0.000 1.097 62 F CB 0.972 39.970 39.000 -0.004 0.000 1.488 62 F HN -0.054 nan 8.300 nan 0.000 0.562 63 V N 3.031 122.987 119.914 0.070 0.000 2.434 63 V HA -0.045 4.075 4.120 0.000 0.000 0.281 63 V C 0.440 176.554 176.094 0.035 0.000 1.005 63 V CA 0.415 62.740 62.300 0.041 0.000 1.089 63 V CB -0.414 31.412 31.823 0.005 0.000 0.978 63 V HN 0.754 nan 8.190 nan 0.000 0.474 64 N N 4.462 123.189 118.700 0.045 0.000 2.780 64 N HA -0.208 4.532 4.740 0.000 0.000 0.247 64 N C 1.213 176.754 175.510 0.051 0.000 1.076 64 N CA 1.121 54.192 53.050 0.035 0.000 0.688 64 N CB -1.312 37.185 38.487 0.016 0.000 0.957 64 N HN 1.282 nan 8.380 nan 0.000 0.551 65 G N -0.558 108.298 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.592 3.960 0.000 0.000 0.252 65 G HA3 -0.368 3.592 3.960 0.000 0.000 0.252 65 G C 0.213 175.214 174.900 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 3.112 124.379 121.223 0.074 0.000 2.313 66 L HA 0.570 4.910 4.340 0.000 0.000 0.282 66 L C 1.014 177.806 176.870 -0.130 0.000 1.092 66 L CA 0.780 55.624 54.840 0.006 0.000 0.831 66 L CB 0.283 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 2.633 117.008 114.554 -0.299 0.000 2.829 67 T HA 0.215 4.565 4.350 0.000 0.000 0.293 67 T C 0.332 174.806 174.700 -0.376 0.000 0.970 67 T CA -0.226 61.471 62.100 -0.672 0.000 1.168 67 T CB -0.030 68.353 68.868 -0.808 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.237 118.591 114.554 -0.333 0.000 2.949 68 T HA 0.611 4.961 4.350 0.000 0.000 0.287 68 T C -0.196 174.399 174.700 -0.176 0.000 1.034 68 T CA -0.737 61.243 62.100 -0.200 0.000 1.018 68 T CB 1.228 70.020 68.868 -0.127 0.000 1.135 68 T HN 0.857 nan 8.240 nan 0.000 0.532 69 I N 1.676 122.163 120.570 -0.139 0.000 2.377 69 I HA 0.525 4.695 4.170 0.000 0.000 0.293 69 I C -2.733 173.357 176.117 -0.046 0.000 0.987 69 I CA -2.461 58.785 61.300 -0.089 0.000 1.185 69 I CB 1.127 39.072 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.001 nan 4.420 nan 0.000 0.264 70 P C -0.242 177.076 177.300 0.030 0.000 1.173 70 P CA 0.378 63.490 63.100 0.019 0.000 0.761 70 P CB 0.510 32.233 31.700 0.037 0.000 0.794 71 D N 3.884 124.302 120.400 0.029 0.000 2.097 71 D HA -0.119 4.521 4.640 0.000 0.000 0.195 71 D C -0.634 175.702 176.300 0.060 0.000 0.989 71 D CA 1.715 55.738 54.000 0.039 0.000 0.827 71 D CB -1.613 39.205 40.800 0.031 0.000 0.966 71 D HN 0.371 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 2.483 65.622 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 -1.280 121.598 122.820 0.096 0.000 1.929 73 A HA -0.107 4.213 4.320 0.000 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 -1.539 17.537 19.000 0.127 0.000 0.816 73 A HN 0.031 nan 8.150 nan 0.000 0.444 74 V N 0.504 120.537 119.914 0.199 0.000 2.237 74 V HA -0.295 3.825 4.120 0.000 0.000 0.245 74 V C 2.769 179.004 176.094 0.235 0.000 1.046 74 V CA 2.110 64.571 62.300 0.268 0.000 1.007 74 V CB -0.899 30.984 31.823 0.099 0.000 0.638 74 V HN 0.594 nan 8.190 nan 0.000 0.445 75 Q N 0.072 119.957 119.800 0.143 0.000 2.077 75 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 75 Q C 2.515 178.584 176.000 0.115 0.000 0.989 75 Q CA 2.259 58.131 55.803 0.115 0.000 0.853 75 Q CB -1.110 27.678 28.738 0.083 0.000 0.907 75 Q HN 0.645 nan 8.270 nan 0.000 0.418 76 S N 0.527 116.294 115.700 0.110 0.000 2.353 76 S HA -0.135 4.335 4.470 0.000 0.000 0.222 76 S C 2.031 176.680 174.600 0.081 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 0.981 121.589 120.570 0.063 0.000 2.439 77 I HA -0.092 4.078 4.170 0.000 0.000 0.251 77 I C 2.391 178.488 176.117 -0.033 0.000 1.139 77 I CA 1.347 62.602 61.300 -0.076 0.000 1.438 77 I CB -0.635 37.141 38.000 -0.373 0.000 1.085 77 I HN 0.381 nan 8.210 nan 0.000 0.427 78 T N 0.429 115.054 114.554 0.118 0.000 2.904 78 T HA -0.150 4.200 4.350 0.000 0.000 0.267 78 T C 1.806 176.574 174.700 0.115 0.000 1.059 78 T CA 0.903 63.095 62.100 0.155 0.000 1.137 78 T CB -0.053 68.940 68.868 0.207 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.783 122.246 120.400 0.104 0.000 1.969 79 K HA -0.066 4.254 4.320 0.000 0.000 0.220 79 K C 0.243 176.910 176.600 0.112 0.000 1.040 79 K CA 0.951 57.296 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 0.249 nan 8.250 nan 0.000 0.444 80 N N 2.712 121.484 118.700 0.120 0.000 2.440 80 N HA -0.058 4.682 4.740 0.000 0.000 0.265 80 N C 0.390 176.005 175.510 0.174 0.000 1.239 80 N CA 0.326 53.477 53.050 0.167 0.000 0.909 80 N CB 0.564 39.145 38.487 0.156 0.000 1.066 80 N HN 0.294 nan 8.380 nan 0.000 0.474 81 L N 1.372 122.765 121.223 0.283 0.000 2.713 81 L HA 0.106 4.446 4.340 0.000 0.000 0.245 81 L C -0.009 176.990 176.870 0.215 0.000 1.169 81 L CA 0.088 55.089 54.840 0.269 0.000 0.962 81 L CB -0.149 42.122 42.059 0.353 0.000 1.161 81 L HN 0.259 nan 8.230 nan 0.000 0.427 82 V N -0.870 119.120 119.914 0.126 0.000 3.048 82 V HA 0.780 4.900 4.120 0.000 0.000 0.303 82 V C -0.878 175.235 176.094 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 3.131 125.960 122.820 0.014 0.000 2.587 83 A HA 0.960 5.280 4.320 0.000 0.000 0.293 83 A C -1.903 175.654 177.584 -0.045 0.000 1.087 83 A CA -0.555 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 1.264 nan 8.150 nan 0.000 0.407 84 L N 1.534 122.628 121.223 -0.215 0.000 2.454 84 L HA 0.506 4.846 4.340 0.000 0.000 0.258 84 L C -0.179 176.330 176.870 -0.601 0.000 1.025 84 L CA -0.217 54.399 54.840 -0.373 0.000 0.901 84 L CB 0.725 42.464 42.059 -0.534 0.000 1.210 84 L HN 0.708 nan 8.230 nan 0.000 0.457 85 K N 2.643 122.825 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.165 4.320 0.000 0.000 0.272 85 K C 0.214 176.649 176.600 -0.275 0.000 1.001 85 K CA -0.455 55.643 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 0.457 nan 8.250 nan 0.000 0.458 86 G N 1.905 110.578 108.800 -0.211 0.000 2.543 86 G HA2 0.426 4.387 3.960 0.000 0.000 0.267 86 G HA3 0.426 4.387 3.960 0.000 0.000 0.267 86 G C -2.538 172.300 174.900 -0.103 0.000 1.406 86 G CA -1.506 43.515 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.468 nan 4.420 nan 0.000 0.284 87 P C -1.048 176.241 177.300 -0.018 0.000 1.253 87 P CA -0.372 62.700 63.100 -0.047 0.000 0.800 87 P CB 1.336 33.053 31.700 0.028 0.000 0.961 88 L N 0.076 121.286 121.223 -0.022 0.000 2.350 88 L HA 0.910 5.250 4.340 0.000 0.000 0.260 88 L C 0.328 177.195 176.870 -0.005 0.000 1.015 88 L CA -1.547 53.288 54.840 -0.008 0.000 0.821 88 L CB 0.097 42.151 42.059 -0.009 0.000 1.370 88 L HN 0.313 nan 8.230 nan 0.000 0.416 89 A N -0.291 122.531 122.820 0.004 0.000 2.311 89 A HA 0.644 4.964 4.320 0.000 0.000 0.272 89 A C 0.225 177.811 177.584 0.003 0.000 1.438 89 A CA 0.056 52.096 52.037 0.005 0.000 0.819 89 A CB -0.292 18.714 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.152 116.710 114.554 0.007 0.000 3.332 90 T HA 0.459 4.810 4.350 0.000 0.000 0.385 90 T C -2.024 172.691 174.700 0.024 0.000 1.695 90 T CA -0.566 61.538 62.100 0.007 0.000 1.397 90 T CB -0.191 68.675 68.868 -0.002 0.000 1.100 90 T HN 0.560 nan 8.240 nan 0.000 0.669 97 R N 1.362 121.826 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.282 4.340 0.000 0.000 0.293 97 R C -1.374 174.871 176.300 -0.092 0.000 0.724 97 R CA 0.605 56.657 56.100 -0.080 0.000 0.919 97 R CB -1.149 29.111 30.300 -0.066 0.000 1.493 97 R HN 0.340 nan 8.270 nan 0.000 0.391 98 S N 3.186 118.831 115.700 -0.091 0.000 4.039 98 S HA -0.185 4.285 4.470 0.000 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 0.132 63.285 63.200 -0.077 0.000 0.695 98 S HN 0.598 nan 8.310 nan 0.000 0.468 99 L N 5.736 126.923 121.223 -0.060 0.000 2.046 99 L HA -0.045 4.296 4.340 0.000 0.000 0.208 99 L C 1.909 178.748 176.870 -0.053 0.000 1.077 99 L CA 2.261 57.066 54.840 -0.059 0.000 0.747 99 L CB -0.884 41.154 42.059 -0.035 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.690 117.981 118.700 -0.048 0.000 2.309 100 N HA -0.147 4.593 4.740 0.000 0.000 0.182 100 N C 1.731 177.214 175.510 -0.044 0.000 1.018 100 N CA 1.122 54.145 53.050 -0.046 0.000 0.876 100 N CB -0.364 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 0.857 122.049 121.223 -0.051 0.000 2.068 101 L HA -0.043 4.297 4.340 0.000 0.000 0.204 101 L C 1.327 178.163 176.870 -0.056 0.000 1.076 101 L CA 1.702 56.513 54.840 -0.048 0.000 0.753 101 L CB -1.354 40.673 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.663 112.845 114.554 -0.077 0.000 3.113 102 T HA -0.107 4.243 4.350 0.000 0.000 0.263 102 T C 1.824 176.458 174.700 -0.110 0.000 1.143 102 T CA 0.371 62.410 62.100 -0.103 0.000 1.090 102 T CB -0.232 68.557 68.868 -0.133 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.026 122.213 121.223 -0.060 0.000 2.131 103 L HA 0.274 4.614 4.340 0.000 0.000 0.206 103 L C 2.615 179.515 176.870 0.050 0.000 1.087 103 L CA 1.280 56.123 54.840 0.005 0.000 0.767 103 L CB -0.489 41.596 42.059 0.044 0.000 0.917 103 L HN 0.135 nan 8.230 nan 0.000 0.441 104 R N -0.918 119.587 120.500 0.008 0.000 2.093 104 R HA -0.078 4.262 4.340 0.000 0.000 0.224 104 R C 2.144 178.449 176.300 0.009 0.000 1.101 104 R CA 0.895 57.006 56.100 0.018 0.000 0.979 104 R CB -0.171 30.121 30.300 -0.014 0.000 0.877 104 R HN 0.259 nan 8.270 nan 0.000 0.441 105 K N 0.178 120.556 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.247 4.320 0.000 0.000 0.204 105 K C 1.963 178.508 176.600 -0.091 0.000 1.050 105 K CA 1.723 57.984 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 -2.511 111.917 114.554 -0.209 0.000 3.100 106 T HA 0.042 4.392 4.350 0.000 0.000 0.253 106 T C 1.154 175.546 174.700 -0.514 0.000 1.118 106 T CA 0.387 62.250 62.100 -0.395 0.000 1.058 106 T CB -0.052 68.459 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.819 120.767 119.950 -0.004 0.000 2.729 107 F HA 0.473 5.000 4.527 0.000 0.000 0.315 107 F C 1.671 177.483 175.800 0.021 0.000 1.102 107 F CA -0.554 57.447 58.000 0.003 0.000 1.204 107 F CB 0.719 39.704 39.000 -0.025 0.000 1.052 107 F HN 0.285 nan 8.300 nan 0.000 0.551 108 G N 2.211 111.113 108.800 0.170 0.000 2.249 108 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 108 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 108 G C 0.028 175.028 174.900 0.168 0.000 1.036 108 G CA -0.154 45.057 45.100 0.185 0.000 0.824 108 G HN 0.301 nan 8.290 nan 0.000 0.504 109 L N -0.489 120.770 121.223 0.059 0.000 2.367 109 L HA 0.564 4.904 4.340 0.000 0.000 0.275 109 L C 1.415 178.242 176.870 -0.071 0.000 1.129 109 L CA -0.402 54.362 54.840 -0.128 0.000 0.839 109 L CB 0.366 42.334 42.059 -0.153 0.000 1.133 109 L HN 0.326 nan 8.230 nan 0.000 0.453 110 F N 0.317 120.176 119.950 -0.151 0.000 2.915 110 F HA 0.655 5.182 4.527 0.000 0.000 0.347 110 F C 0.195 175.889 175.800 -0.178 0.000 1.104 110 F CA -0.766 57.153 58.000 -0.135 0.000 1.126 110 F CB 0.152 39.085 39.000 -0.112 0.000 1.145 110 F HN 0.260 nan 8.300 nan 0.000 0.541 111 A N 1.303 123.832 122.820 -0.486 0.000 2.375 111 A HA 0.601 4.921 4.320 0.000 0.000 0.295 111 A C -1.525 175.801 177.584 -0.430 0.000 1.066 111 A CA -0.563 51.248 52.037 -0.377 0.000 0.722 111 A CB 0.597 19.284 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.469 119.999 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.218 4.740 0.000 0.000 0.264 112 N C -0.865 174.489 175.510 -0.260 0.000 1.031 112 N CA 0.037 52.926 53.050 -0.268 0.000 0.951 112 N CB 1.195 39.570 38.487 -0.187 0.000 1.101 112 N HN 0.326 nan 8.380 nan 0.000 0.488 113 V N 4.798 124.537 119.914 -0.291 0.000 2.350 113 V HA 0.512 4.632 4.120 0.000 0.000 0.276 113 V C 0.158 176.152 176.094 -0.166 0.000 1.028 113 V CA -0.669 61.475 62.300 -0.259 0.000 0.860 113 V CB 0.879 32.505 31.823 -0.328 0.000 0.990 113 V HN 0.488 nan 8.190 nan 0.000 0.453 114 R N 5.356 125.780 120.500 -0.128 0.000 2.468 114 R HA 0.471 4.811 4.340 0.000 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 2.699 32.952 30.300 -0.078 0.000 1.167 114 R HN 0.427 nan 8.270 nan 0.000 0.483 115 P HA 0.463 nan 4.420 nan 0.000 0.296 115 P C -1.367 175.949 177.300 0.027 0.000 1.301 115 P CA -0.781 62.339 63.100 0.034 0.000 0.862 115 P CB 1.917 33.663 31.700 0.076 0.000 1.046 116 A N 2.407 125.245 122.820 0.029 0.000 2.457 116 A HA 0.582 4.902 4.320 0.000 0.000 0.283 116 A C -0.615 176.997 177.584 0.047 0.000 1.166 116 A CA -0.569 51.486 52.037 0.030 0.000 0.740 116 A CB 0.686 19.691 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.701 122.138 120.400 0.063 0.000 2.316 117 K HA 0.586 4.906 4.320 0.000 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 1.592 34.137 32.500 0.075 0.000 1.171 117 K HN 0.626 nan 8.250 nan 0.000 0.426 118 S N 2.788 118.544 115.700 0.094 0.000 2.558 118 S HA 0.050 4.520 4.470 0.000 0.000 0.291 118 S C 0.157 174.830 174.600 0.122 0.000 1.306 118 S CA -0.198 58.070 58.200 0.114 0.000 1.056 118 S CB 0.168 63.427 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 4.387 4.170 0.000 0.000 0.294 119 I C 0.670 176.886 176.117 0.165 0.000 0.987 119 I CA -0.698 60.702 61.300 0.167 0.000 1.225 119 I CB 1.161 39.276 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.201 124.477 120.200 0.127 0.000 2.415 120 E HA 0.205 4.555 4.350 0.000 0.000 0.260 120 E C 1.021 177.701 176.600 0.133 0.000 1.016 120 E CA 0.570 57.035 56.400 0.109 0.000 0.924 120 E CB 0.568 30.318 29.700 0.084 0.000 0.961 120 E HN 0.894 nan 8.360 nan 0.000 0.459 121 G N 3.571 112.444 108.800 0.122 0.000 2.141 121 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 121 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 121 G C -0.216 174.811 174.900 0.212 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 1.100 121.074 119.950 0.040 0.000 2.500 122 F HA 0.746 5.273 4.527 0.000 0.000 0.349 122 F C -0.143 175.676 175.800 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 40.521 39.000 0.036 0.000 1.237 122 F HN -0.082 nan 8.300 nan 0.000 0.439 123 K N 4.113 124.242 120.400 -0.451 0.000 2.285 123 K HA 0.393 4.713 4.320 0.000 0.000 0.286 123 K C -0.025 176.238 176.600 -0.562 0.000 1.072 123 K CA -0.038 56.027 56.287 -0.371 0.000 0.913 123 K CB 0.542 32.920 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 -0.360 0.000 2.927 124 T HA 0.279 4.629 4.350 0.000 0.000 0.286 124 T C 0.991 175.620 174.700 -0.117 0.000 1.040 124 T CA -0.620 61.342 62.100 -0.230 0.000 1.010 124 T CB 1.228 70.043 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.260 114.238 114.554 -0.094 0.000 2.867 125 T HA 0.045 4.395 4.350 0.000 0.000 0.268 125 T C -0.006 174.501 174.700 -0.322 0.000 1.057 125 T CA 1.294 63.259 62.100 -0.225 0.000 1.136 125 T CB -0.584 68.096 68.868 -0.313 0.000 0.874 125 T HN 0.602 nan 8.240 nan 0.000 0.466 126 Y N 1.440 121.727 120.300 -0.023 0.000 2.361 126 Y HA 0.493 5.043 4.550 0.000 0.000 0.332 126 Y C 0.623 176.522 175.900 -0.002 0.000 1.101 126 Y CA -1.098 56.999 58.100 -0.005 0.000 1.137 126 Y CB 1.031 39.496 38.460 0.008 0.000 1.207 126 Y HN 0.047 nan 8.280 nan 0.000 0.463 127 E N 0.598 120.886 120.200 0.145 0.000 2.299 127 E HA 0.309 4.659 4.350 0.000 0.000 0.265 127 E C -0.768 175.888 176.600 0.093 0.000 0.911 127 E CA -1.123 55.329 56.400 0.086 0.000 0.789 127 E CB 1.686 31.409 29.700 0.039 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.721 118.024 118.700 0.074 0.000 2.693 128 N HA -0.201 4.539 4.740 0.000 0.000 0.249 128 N C -0.313 175.245 175.510 0.080 0.000 1.119 128 N CA 0.503 53.594 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 0.372 120.340 119.914 0.089 0.000 2.405 129 V HA 0.309 4.430 4.120 0.000 0.000 0.264 129 V C -0.241 175.897 176.094 0.073 0.000 1.048 129 V CA 0.021 62.370 62.300 0.081 0.000 0.966 129 V CB 1.382 33.248 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 0.076 0.000 2.421 130 D HA 0.425 5.066 4.640 0.000 0.000 0.254 130 D C -0.992 175.355 176.300 0.079 0.000 1.238 130 D CA -0.173 53.871 54.000 0.074 0.000 0.919 130 D CB 1.068 41.912 40.800 0.072 0.000 1.152 130 D HN 0.598 nan 8.370 nan 0.000 0.552 131 L N 2.250 123.511 121.223 0.063 0.000 2.362 131 L HA 0.691 5.031 4.340 0.000 0.000 0.271 131 L C -0.576 176.324 176.870 0.051 0.000 1.002 131 L CA -1.134 53.737 54.840 0.052 0.000 0.818 131 L CB 2.522 44.584 42.059 0.004 0.000 1.298 131 L HN 0.029 nan 8.230 nan 0.000 0.420 132 V N 3.784 123.732 119.914 0.056 0.000 2.577 132 V HA 0.522 4.642 4.120 0.000 0.000 0.303 132 V C -0.804 175.296 176.094 0.009 0.000 1.042 132 V CA -0.469 61.863 62.300 0.053 0.000 0.872 132 V CB 2.413 34.315 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.751 126.952 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.063 4.340 0.000 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 43.870 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.861 125.388 120.570 -0.072 0.000 2.359 134 I HA 0.500 4.670 4.170 0.000 0.000 0.294 134 I C -0.141 175.951 176.117 -0.043 0.000 0.987 134 I CA -0.054 61.197 61.300 -0.082 0.000 1.225 134 I CB 1.587 39.566 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 0.382 4.722 4.340 0.000 0.000 0.301 135 R C -0.651 175.617 176.300 -0.054 0.000 0.961 135 R CA -0.673 55.387 56.100 -0.067 0.000 0.871 135 R CB 1.369 31.604 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.795 122.982 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.319 4.350 0.000 0.000 0.266 136 E C -0.765 175.792 176.600 -0.073 0.000 1.031 136 E CA 0.266 56.670 56.400 0.006 0.000 0.911 136 E CB 0.755 30.474 29.700 0.032 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 4.880 4.740 0.000 0.000 0.267 137 N C -0.213 175.295 175.510 -0.003 0.000 1.294 137 N CA 0.022 53.041 53.050 -0.052 0.000 0.891 137 N CB 0.693 39.135 38.487 -0.075 0.000 1.238 137 N HN 0.263 nan 8.380 nan 0.000 0.508 138 T N -1.086 113.473 114.554 0.009 0.000 3.221 138 T HA 0.136 4.486 4.350 0.000 0.000 0.250 138 T C 0.673 175.382 174.700 0.015 0.000 0.988 138 T CA 0.405 62.524 62.100 0.033 0.000 1.163 138 T CB 1.053 69.954 68.868 0.056 0.000 1.098 138 T HN 0.410 nan 8.240 nan 0.000 0.422 139 E N -0.176 120.019 120.200 -0.008 0.000 3.530 139 E HA 0.640 4.990 4.350 0.000 0.000 0.175 139 E C 0.835 177.399 176.600 -0.061 0.000 0.861 139 E CA -0.541 55.851 56.400 -0.014 0.000 1.136 139 E CB -0.064 29.634 29.700 -0.004 0.000 1.859 139 E HN 0.317 nan 8.360 nan 0.000 0.369 140 G N 0.639 109.396 108.800 -0.073 0.000 2.562 140 G HA2 -0.359 3.601 3.960 0.000 0.000 0.250 140 G HA3 -0.359 3.601 3.960 0.000 0.000 0.250 140 G C 0.440 175.292 174.900 -0.081 0.000 1.269 140 G CA 0.534 45.552 45.100 -0.137 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.440 119.690 120.200 -0.116 0.000 2.273 141 E HA -0.064 4.286 4.350 0.000 0.000 0.198 141 E C 1.391 178.165 176.600 0.290 0.000 1.002 141 E CA 1.769 58.201 56.400 0.054 0.000 0.828 141 E CB -0.148 29.583 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 -0.109 0.000 2.746 142 Y HA 0.284 4.834 4.550 0.000 0.000 0.312 142 Y C 0.254 176.110 175.900 -0.074 0.000 1.117 142 Y CA -1.229 56.817 58.100 -0.090 0.000 1.324 142 Y CB -0.904 37.501 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 0.434 4.904 4.470 0.000 0.000 0.273 143 S C 1.527 176.115 174.600 -0.019 0.000 1.274 143 S CA -0.214 57.995 58.200 0.016 0.000 1.023 143 S CB 1.778 64.979 63.200 0.002 0.000 0.962 143 S HN 0.447 nan 8.310 nan 0.000 0.523 144 G N 0.558 109.337 108.800 -0.035 0.000 2.708 144 G HA2 0.093 4.053 3.960 0.000 0.000 0.210 144 G HA3 0.093 4.053 3.960 0.000 0.000 0.210 144 G C 0.323 175.167 174.900 -0.095 0.000 1.141 144 G CA -0.148 44.914 45.100 -0.062 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.966 122.478 120.570 -0.098 0.000 2.329 145 I HA 0.243 4.413 4.170 0.000 0.000 0.295 145 I C -0.065 175.920 176.117 -0.220 0.000 1.109 145 I CA -0.094 61.106 61.300 -0.167 0.000 1.297 145 I CB 0.193 38.130 38.000 -0.105 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.562 125.565 120.200 -0.329 0.000 2.383 146 E HA 0.583 4.933 4.350 0.000 0.000 0.275 146 E C -1.298 175.059 176.600 -0.405 0.000 0.918 146 E CA -1.036 55.190 56.400 -0.290 0.000 0.764 146 E CB 2.302 31.921 29.700 -0.135 0.000 1.252 146 E HN 0.365 nan 8.360 nan 0.000 0.449 147 H N 1.126 120.192 119.070 -0.008 0.000 2.806 147 H HA 0.425 4.982 4.556 0.000 0.000 0.367 147 H C -0.734 174.591 175.328 -0.005 0.000 1.136 147 H CA -0.863 55.182 56.048 -0.005 0.000 1.178 147 H CB 1.835 31.595 29.762 -0.003 0.000 1.718 147 H HN 0.479 nan 8.280 nan 0.000 0.540 148 I N 3.278 123.936 120.570 0.147 0.000 2.282 148 I HA -0.012 4.158 4.170 0.000 0.000 0.290 148 I C 1.807 177.956 176.117 0.053 0.000 1.090 148 I CA -0.314 61.030 61.300 0.073 0.000 1.231 148 I CB 0.948 38.976 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.743 124.683 119.914 0.043 0.000 2.809 149 V HA -0.011 4.109 4.120 0.000 0.000 0.256 149 V C 0.654 176.750 176.094 0.003 0.000 1.080 149 V CA 0.942 63.250 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 -5.979 113.326 119.300 0.009 0.000 3.176 150 C HA 0.529 4.989 4.460 0.000 0.000 0.343 150 C C -1.625 173.369 174.990 0.007 0.000 1.332 150 C CA -0.329 58.692 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 1.103 178.407 177.300 0.006 0.000 0.967 151 P CA 3.403 66.505 63.100 0.005 0.000 1.038 151 P CB -0.301 31.401 31.700 0.003 0.000 0.731 152 G N -2.133 106.670 108.800 0.005 0.000 3.820 152 G HA2 0.402 4.362 3.960 0.000 0.000 0.293 152 G HA3 0.402 4.362 3.960 0.000 0.000 0.293 152 G C -0.698 174.206 174.900 0.006 0.000 1.152 152 G CA 0.001 45.103 45.100 0.005 0.000 0.921 152 G HN 0.207 nan 8.290 nan 0.000 0.544 153 V N 0.521 120.441 119.914 0.009 0.000 2.577 153 V HA 0.505 4.625 4.120 0.000 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 33.833 31.823 0.012 0.000 0.998 153 V HN -0.021 nan 8.190 nan 0.000 0.423 154 V N 4.326 124.251 119.914 0.018 0.000 2.769 154 V HA 0.542 4.663 4.120 0.000 0.000 0.312 154 V C -0.551 175.559 176.094 0.026 0.000 1.061 154 V CA -0.602 61.712 62.300 0.024 0.000 0.931 154 V CB 2.211 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 1.573 121.398 119.800 0.041 0.000 2.325 155 Q HA 0.532 4.872 4.340 0.000 0.000 0.270 155 Q C -1.070 174.933 176.000 0.005 0.000 1.020 155 Q CA -0.315 55.511 55.803 0.037 0.000 0.785 155 Q CB 2.196 30.981 28.738 0.078 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.145 118.840 115.700 -0.009 0.000 2.462 156 S HA 0.520 4.990 4.470 0.000 0.000 0.294 156 S C -0.256 174.333 174.600 -0.020 0.000 1.144 156 S CA -0.517 57.664 58.200 -0.032 0.000 1.088 156 S CB 0.616 63.795 63.200 -0.034 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.128 123.679 120.570 -0.031 0.000 2.339 157 I HA 0.329 4.499 4.170 0.000 0.000 0.290 157 I C 0.184 176.293 176.117 -0.013 0.000 0.994 157 I CA -0.546 60.746 61.300 -0.012 0.000 1.191 157 I CB 1.244 39.242 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.909 127.303 120.400 -0.010 0.000 2.248 158 K HA 0.409 4.729 4.320 0.000 0.000 0.281 158 K C -1.313 175.278 176.600 -0.015 0.000 1.054 158 K CA -0.602 55.671 56.287 -0.022 0.000 0.903 158 K CB 1.035 33.511 32.500 -0.040 0.000 1.077 158 K HN 0.389 nan 8.250 nan 0.000 0.474 159 L N 6.808 128.021 121.223 -0.017 0.000 2.313 159 L HA 0.509 4.850 4.340 0.000 0.000 0.283 159 L C -1.260 175.608 176.870 -0.004 0.000 1.013 159 L CA -0.449 54.389 54.840 -0.003 0.000 0.816 159 L CB 1.127 43.187 42.059 0.002 0.000 1.236 159 L HN 0.669 nan 8.230 nan 0.000 0.419 160 I N 4.481 125.061 120.570 0.016 0.000 2.512 160 I HA 0.394 4.564 4.170 0.000 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 2.341 40.374 38.000 0.056 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.919 116.510 114.554 0.062 0.000 2.924 161 T HA 0.422 4.772 4.350 0.000 0.000 0.291 161 T C 0.866 175.597 174.700 0.052 0.000 1.045 161 T CA -0.851 61.277 62.100 0.047 0.000 1.015 161 T CB 2.229 71.114 68.868 0.028 0.000 1.103 161 T HN 0.770 nan 8.240 nan 0.000 0.496 162 R N 0.787 121.306 120.500 0.033 0.000 2.090 162 R HA -0.052 4.288 4.340 0.000 0.000 0.228 162 R C 0.958 177.260 176.300 0.004 0.000 1.110 162 R CA 1.429 57.541 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 0.587 nan 8.270 nan 0.000 0.440 163 D N 1.212 121.612 120.400 0.001 0.000 2.104 163 D HA -0.122 4.518 4.640 0.000 0.000 0.194 163 D C 1.919 178.196 176.300 -0.039 0.000 0.994 163 D CA 2.069 56.060 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 -0.122 122.683 122.820 -0.025 0.000 1.929 164 A HA -0.082 4.238 4.320 0.000 0.000 0.216 164 A C 2.392 179.965 177.584 -0.019 0.000 1.176 164 A CA 1.549 53.560 52.037 -0.044 0.000 0.628 164 A CB -0.423 18.578 19.000 0.001 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.796 114.923 115.700 0.031 0.000 2.345 165 S HA -0.148 4.322 4.470 0.000 0.000 0.220 165 S C 1.941 176.487 174.600 -0.090 0.000 1.031 165 S CA 1.307 59.517 58.200 0.018 0.000 0.996 165 S CB -0.285 62.923 63.200 0.013 0.000 0.882 165 S HN 0.726 nan 8.310 nan 0.000 0.445 166 E N 1.418 121.581 120.200 -0.062 0.000 2.086 166 E HA -0.291 4.060 4.350 0.000 0.000 0.205 166 E C 2.184 178.780 176.600 -0.008 0.000 1.027 166 E CA 1.657 58.041 56.400 -0.028 0.000 0.830 166 E CB -0.163 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 -0.023 120.438 120.500 -0.065 0.000 2.236 167 R HA -0.039 4.301 4.340 0.000 0.000 0.208 167 R C 1.855 178.155 176.300 -0.000 0.000 1.036 167 R CA 1.131 57.171 56.100 -0.099 0.000 1.001 167 R CB 0.035 30.110 30.300 -0.374 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.291 121.220 119.914 0.026 0.000 2.331 168 V HA -0.098 4.022 4.120 0.000 0.000 0.242 168 V C 2.467 178.632 176.094 0.119 0.000 1.034 168 V CA 1.120 63.518 62.300 0.163 0.000 1.027 168 V CB -0.408 31.515 31.823 0.166 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.213 120.355 120.570 -0.004 0.000 2.248 169 I HA -0.259 3.912 4.170 0.000 0.000 0.248 169 I C 2.890 179.030 176.117 0.039 0.000 1.107 169 I CA 1.587 62.837 61.300 -0.082 0.000 1.373 169 I CB -0.427 37.469 38.000 -0.174 0.000 1.055 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.005 120.591 120.500 0.144 0.000 2.075 170 R HA -0.232 4.108 4.340 0.000 0.000 0.230 170 R C 2.426 178.811 176.300 0.140 0.000 1.140 170 R CA 2.063 58.275 56.100 0.186 0.000 0.928 170 R CB -0.882 29.561 30.300 0.239 0.000 0.834 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 Y N 1.252 121.618 120.300 0.110 0.000 2.283 171 Y HA -0.324 4.227 4.550 0.000 0.000 0.285 171 Y C 2.148 178.093 175.900 0.074 0.000 1.176 171 Y CA 1.539 59.712 58.100 0.122 0.000 1.229 171 Y CB -0.138 38.410 38.460 0.146 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.490 122.403 122.820 0.122 0.000 1.872 172 A HA -0.114 4.207 4.320 0.000 0.000 0.214 172 A C 2.059 179.569 177.584 -0.124 0.000 1.187 172 A CA 1.390 53.418 52.037 -0.015 0.000 0.614 172 A CB -1.318 17.606 19.000 -0.126 0.000 0.826 172 A HN 0.516 nan 8.150 nan 0.000 0.442 173 F N 0.370 120.189 119.950 -0.219 0.000 2.095 173 F HA -0.202 4.325 4.527 0.000 0.000 0.298 173 F C 2.574 178.173 175.800 -0.335 0.000 1.104 173 F CA 1.857 59.619 58.000 -0.398 0.000 1.232 173 F CB -0.135 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 -1.391 118.731 120.200 -0.131 0.000 2.152 174 E HA -0.230 4.120 4.350 0.000 0.000 0.192 174 E C 1.747 178.287 176.600 -0.100 0.000 0.983 174 E CA 1.005 57.360 56.400 -0.075 0.000 0.818 174 E CB -0.244 29.434 29.700 -0.038 0.000 0.758 174 E HN 0.515 nan 8.360 nan 0.000 0.467 175 Y N 0.985 121.111 120.300 -0.290 0.000 2.243 175 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 175 Y C 2.252 178.093 175.900 -0.098 0.000 1.124 175 Y CA 1.077 59.023 58.100 -0.257 0.000 1.159 175 Y CB -0.140 38.142 38.460 -0.296 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.985 123.866 122.820 0.103 0.000 1.908 176 A HA -0.253 4.068 4.320 0.000 0.000 0.218 176 A C 2.359 179.943 177.584 -0.000 0.000 1.181 176 A CA 2.002 54.078 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 0.562 nan 8.150 nan 0.000 0.445 177 R N -0.235 120.266 120.500 0.002 0.000 2.081 177 R HA -0.061 4.279 4.340 0.000 0.000 0.235 177 R C 2.098 178.365 176.300 -0.055 0.000 1.131 177 R CA 1.497 57.600 56.100 0.004 0.000 0.960 177 R CB -0.453 29.875 30.300 0.047 0.000 0.856 177 R HN 0.385 nan 8.270 nan 0.000 0.436 178 A N 1.318 124.062 122.820 -0.126 0.000 2.172 178 A HA -0.010 4.310 4.320 0.000 0.000 0.216 178 A C 1.817 179.271 177.584 -0.217 0.000 1.154 178 A CA 1.148 53.079 52.037 -0.176 0.000 0.701 178 A CB -0.398 18.458 19.000 -0.239 0.000 0.789 178 A HN 0.645 nan 8.150 nan 0.000 0.465 179 I N -6.233 114.203 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.685 4.170 0.000 0.000 0.325 179 I C 0.854 176.928 176.117 -0.072 0.000 1.471 179 I CA 0.182 61.378 61.300 -0.172 0.000 1.133 179 I CB 0.044 37.902 38.000 -0.236 0.000 1.184 179 I HN 0.216 nan 8.210 nan 0.000 0.451 180 G N 2.574 111.344 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 180 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 180 G C -0.127 174.776 174.900 0.005 0.000 1.075 180 G CA -0.148 44.944 45.100 -0.014 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.054 120.455 120.500 0.016 0.000 2.445 181 R HA 0.377 4.718 4.340 0.000 0.000 0.308 181 R C -1.345 174.982 176.300 0.044 0.000 0.961 181 R CA -1.711 54.410 56.100 0.035 0.000 0.862 181 R CB 2.167 32.498 30.300 0.052 0.000 1.144 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 P HA -0.078 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 0.876 64.007 63.100 0.051 0.000 0.826 182 P CB 0.543 32.265 31.700 0.036 0.000 0.790 183 R N -0.138 120.395 120.500 0.055 0.000 2.486 183 R HA 0.537 4.877 4.340 0.000 0.000 0.286 183 R C -1.236 175.093 176.300 0.047 0.000 0.999 183 R CA -0.643 55.489 56.100 0.054 0.000 0.993 183 R CB 1.533 31.854 30.300 0.035 0.000 1.084 183 R HN -0.137 nan 8.270 nan 0.000 0.487 184 V N 6.061 125.992 119.914 0.028 0.000 2.612 184 V HA 0.453 4.574 4.120 0.000 0.000 0.301 184 V C -1.149 174.916 176.094 -0.049 0.000 1.059 184 V CA -0.574 61.693 62.300 -0.055 0.000 0.886 184 V CB 1.586 33.265 31.823 -0.240 0.000 1.007 184 V HN 0.665 nan 8.190 nan 0.000 0.426 185 I N 6.743 127.310 120.570 -0.005 0.000 2.354 185 I HA 0.484 4.654 4.170 0.000 0.000 0.292 185 I C -0.301 175.840 176.117 0.040 0.000 0.989 185 I CA -1.039 60.288 61.300 0.046 0.000 1.188 185 I CB 1.824 39.899 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.188 127.143 119.914 0.068 0.000 2.353 186 V HA 0.151 4.271 4.120 0.000 0.000 0.264 186 V C 0.414 176.637 176.094 0.215 0.000 1.049 186 V CA -0.554 61.830 62.300 0.140 0.000 0.896 186 V CB 1.118 33.006 31.823 0.108 0.000 1.025 186 V HN 0.449 nan 8.190 nan 0.000 0.475 187 V N 6.713 126.725 119.914 0.163 0.000 2.555 187 V HA 0.439 4.559 4.120 0.000 0.000 0.286 187 V C 0.165 176.288 176.094 0.050 0.000 1.044 187 V CA 0.086 62.415 62.300 0.048 0.000 1.026 187 V CB 0.402 32.187 31.823 -0.064 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.823 121.764 119.070 -0.214 0.000 3.054 188 H HA 0.733 5.290 4.556 0.000 0.000 0.271 188 H C -0.644 174.495 175.328 -0.315 0.000 1.551 188 H CA -1.118 54.799 56.048 -0.220 0.000 1.196 188 H CB 1.571 31.339 29.762 0.010 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.310 119.996 120.400 -0.157 0.000 3.413 189 K HA 0.318 4.639 4.320 0.000 0.000 0.180 189 K C -0.096 176.577 176.600 0.121 0.000 1.038 189 K CA 0.198 56.385 56.287 -0.168 0.000 0.864 189 K CB 0.194 32.608 32.500 -0.142 0.000 0.739 189 K HN 0.531 nan 8.250 nan 0.000 0.477 190 S N -0.418 115.547 115.700 0.441 0.000 2.461 190 S HA -0.163 4.308 4.470 0.000 0.000 0.246 190 S C 1.353 176.041 174.600 0.147 0.000 1.007 190 S CA 1.875 60.237 58.200 0.270 0.000 0.976 190 S CB -0.259 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 2.359 116.977 114.554 0.107 0.000 2.652 191 T HA -0.058 4.292 4.350 0.000 0.000 0.267 191 T C 1.734 176.462 174.700 0.046 0.000 1.039 191 T CA 1.556 63.689 62.100 0.055 0.000 1.153 191 T CB -0.207 68.667 68.868 0.009 0.000 0.863 191 T HN 0.631 nan 8.240 nan 0.000 0.428 192 I N -1.453 119.143 120.570 0.043 0.000 4.288 192 I HA 0.249 4.419 4.170 0.000 0.000 0.331 192 I C 0.065 176.213 176.117 0.052 0.000 1.322 192 I CA 0.296 61.620 61.300 0.040 0.000 1.149 192 I CB -0.139 37.878 38.000 0.029 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.087 121.930 119.800 0.072 0.000 2.819 193 Q HA 0.309 4.649 4.340 0.000 0.000 0.392 193 Q C 0.717 176.767 176.000 0.084 0.000 1.088 193 Q CA -0.535 55.315 55.803 0.078 0.000 1.062 193 Q CB 0.883 29.681 28.738 0.101 0.000 1.369 193 Q HN 0.310 nan 8.270 nan 0.000 0.434 194 R N 0.609 121.150 120.500 0.068 0.000 2.136 194 R HA -0.178 4.162 4.340 0.000 0.000 0.242 194 R C 1.913 178.251 176.300 0.063 0.000 1.131 194 R CA 1.484 57.623 56.100 0.065 0.000 0.937 194 R CB -0.561 29.768 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.430 120.826 121.223 0.055 0.000 2.023 195 L HA -0.090 4.250 4.340 0.000 0.000 0.205 195 L C 2.672 179.581 176.870 0.065 0.000 1.073 195 L CA 1.267 56.139 54.840 0.052 0.000 0.745 195 L CB -0.786 41.298 42.059 0.042 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.380 123.239 122.820 0.065 0.000 1.834 196 A HA -0.254 4.066 4.320 0.000 0.000 0.216 196 A C 1.900 179.547 177.584 0.106 0.000 1.203 196 A CA 2.254 54.332 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 0.125 0.000 2.219 197 D HA 0.004 4.644 4.640 0.000 0.000 0.205 197 D C 2.030 178.435 176.300 0.175 0.000 0.970 197 D CA 1.180 55.289 54.000 0.181 0.000 0.851 197 D CB -0.643 40.295 40.800 0.231 0.000 0.943 197 D HN 0.440 nan 8.370 nan 0.000 0.488 198 G N 0.974 109.845 108.800 0.118 0.000 2.440 198 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 198 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 198 G C 1.532 176.477 174.900 0.075 0.000 1.154 198 G CA 0.661 45.803 45.100 0.071 0.000 0.767 198 G HN 0.258 nan 8.290 nan 0.000 0.552 199 L N -0.271 121.011 121.223 0.098 0.000 2.017 199 L HA 0.093 4.433 4.340 0.000 0.000 0.208 199 L C 2.433 179.375 176.870 0.121 0.000 1.073 199 L CA 1.562 56.457 54.840 0.092 0.000 0.745 199 L CB -0.970 41.144 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 4.267 4.527 0.000 0.000 0.298 200 F C 2.381 178.184 175.800 0.004 0.000 1.112 200 F CA 2.190 60.203 58.000 0.022 0.000 1.212 200 F CB -0.592 38.436 39.000 0.046 0.000 0.975 200 F HN -0.073 nan 8.300 nan 0.000 0.476 201 V N 0.768 120.765 119.914 0.137 0.000 2.287 201 V HA -0.364 3.756 4.120 0.000 0.000 0.248 201 V C 2.215 178.282 176.094 -0.046 0.000 1.053 201 V CA 2.267 64.555 62.300 -0.020 0.000 1.027 201 V CB -0.773 30.950 31.823 -0.166 0.000 0.646 201 V HN 0.373 nan 8.190 nan 0.000 0.447 202 N N 0.034 118.722 118.700 -0.021 0.000 2.104 202 N HA -0.143 4.598 4.740 0.000 0.000 0.190 202 N C 1.739 177.240 175.510 -0.016 0.000 1.024 202 N CA 1.433 54.475 53.050 -0.012 0.000 0.853 202 N CB -0.671 37.817 38.487 0.002 0.000 1.008 202 N HN 0.349 nan 8.380 nan 0.000 0.424 203 V N 1.496 121.386 119.914 -0.039 0.000 2.392 203 V HA -0.214 3.906 4.120 0.000 0.000 0.249 203 V C 2.348 178.421 176.094 -0.035 0.000 1.059 203 V CA 1.801 64.070 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 -0.532 122.241 122.820 -0.079 0.000 1.873 204 A HA -0.197 4.123 4.320 0.000 0.000 0.215 204 A C 2.291 179.960 177.584 0.142 0.000 1.186 204 A CA 1.689 53.748 52.037 0.035 0.000 0.616 204 A CB -0.414 18.539 19.000 -0.079 0.000 0.823 204 A HN 0.499 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 -0.197 4.123 4.320 0.000 0.000 0.207 205 K C 2.055 178.687 176.600 0.054 0.000 1.048 205 K CA 1.612 57.938 56.287 0.065 0.000 0.930 205 K CB -0.059 32.456 32.500 0.025 0.000 0.716 205 K HN 0.484 nan 8.250 nan 0.000 0.444 206 E N 1.220 121.443 120.200 0.038 0.000 2.112 206 E HA -0.046 4.304 4.350 0.000 0.000 0.190 206 E C 1.800 178.411 176.600 0.020 0.000 0.979 206 E CA 0.789 57.201 56.400 0.020 0.000 0.814 206 E CB -0.070 29.637 29.700 0.011 0.000 0.762 206 E HN 0.170 nan 8.360 nan 0.000 0.460 207 L N 0.121 121.383 121.223 0.064 0.000 2.141 207 L HA -0.129 4.211 4.340 0.000 0.000 0.209 207 L C 2.478 179.298 176.870 -0.083 0.000 1.094 207 L CA 1.124 56.005 54.840 0.068 0.000 0.763 207 L CB -0.573 41.624 42.059 0.230 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.960 116.639 115.700 -0.034 0.000 2.399 208 S HA -0.310 4.161 4.470 0.000 0.000 0.235 208 S C 2.072 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.314 60.442 58.200 -0.119 0.000 1.070 208 S CB -0.202 63.060 63.200 0.103 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.126 121.465 120.400 -0.102 0.000 2.097 209 K HA -0.125 4.195 4.320 0.000 0.000 0.205 209 K C 1.650 178.150 176.600 -0.167 0.000 1.050 209 K CA 1.635 57.861 56.287 -0.100 0.000 0.938 209 K CB -0.612 31.848 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 -0.046 4.304 4.350 0.000 0.000 0.188 210 E C -0.859 175.286 176.600 -0.758 0.000 1.102 210 E CA -0.252 55.892 56.400 -0.428 0.000 0.927 210 E CB -0.213 29.223 29.700 -0.441 0.000 1.073 210 E HN 0.426 nan 8.360 nan 0.000 0.467 211 Y N -0.395 119.715 120.300 -0.316 0.000 2.516 211 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 211 Y C -2.188 173.591 175.900 -0.202 0.000 1.095 211 Y CA -2.079 55.838 58.100 -0.305 0.000 1.213 211 Y CB 1.739 39.852 38.460 -0.580 0.000 1.109 211 Y HN 0.077 nan 8.280 nan 0.000 0.630 212 P HA -0.061 nan 4.420 nan 0.000 0.231 212 P C 0.886 178.203 177.300 0.029 0.000 1.168 212 P CA 1.107 64.202 63.100 -0.009 0.000 0.779 212 P CB 0.404 32.085 31.700 -0.031 0.000 0.844 213 D N -0.939 119.491 120.400 0.049 0.000 2.224 213 D HA -0.057 4.583 4.640 0.000 0.000 0.205 213 D C 0.586 176.937 176.300 0.084 0.000 0.965 213 D CA 0.795 54.830 54.000 0.059 0.000 0.852 213 D CB -0.412 40.423 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.204 122.503 121.223 0.127 0.000 2.343 214 L HA 0.347 4.687 4.340 0.000 0.000 0.275 214 L C 0.246 177.219 176.870 0.171 0.000 1.056 214 L CA -0.237 54.707 54.840 0.173 0.000 0.804 214 L CB 1.343 43.585 42.059 0.304 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.176 117.820 114.554 0.149 0.000 2.767 215 T HA 0.448 4.798 4.350 0.000 0.000 0.284 215 T C -0.148 174.647 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.130 0.000 0.996 215 T CB 1.490 70.406 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 4.004 125.337 121.223 0.184 0.000 2.265 216 L HA 0.435 4.775 4.340 0.000 0.000 0.288 216 L C -0.058 176.870 176.870 0.097 0.000 1.058 216 L CA 0.158 55.099 54.840 0.168 0.000 0.809 216 L CB 0.236 42.446 42.059 0.252 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.341 122.583 120.200 0.071 0.000 2.235 217 E HA 0.612 4.962 4.350 0.000 0.000 0.265 217 E C -0.855 175.790 176.600 0.075 0.000 0.940 217 E CA -0.803 55.637 56.400 0.067 0.000 0.819 217 E CB 1.771 31.508 29.700 0.061 0.000 1.206 217 E HN 0.637 nan 8.360 nan 0.000 0.409 218 T N -1.196 113.412 114.554 0.090 0.000 2.824 218 T HA 0.553 4.903 4.350 0.000 0.000 0.282 218 T C -0.501 174.316 174.700 0.195 0.000 0.993 218 T CA -0.850 61.332 62.100 0.136 0.000 0.967 218 T CB 1.756 70.664 68.868 0.067 0.000 0.960 218 T HN 0.444 nan 8.240 nan 0.000 0.441 219 E N 2.305 122.644 120.200 0.230 0.000 2.314 219 E HA 0.525 4.875 4.350 0.000 0.000 0.272 219 E C -0.885 175.641 176.600 -0.125 0.000 0.884 219 E CA -0.918 55.537 56.400 0.092 0.000 0.753 219 E CB 1.781 31.530 29.700 0.082 0.000 1.213 219 E HN 0.666 nan 8.360 nan 0.000 0.432 220 L N 4.648 125.705 121.223 -0.277 0.000 2.397 220 L HA 0.154 4.494 4.340 0.000 0.000 0.271 220 L C 1.287 177.966 176.870 -0.318 0.000 1.148 220 L CA -0.370 54.186 54.840 -0.473 0.000 0.825 220 L CB 0.332 42.187 42.059 -0.340 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.079 120.245 120.570 -0.410 0.000 2.236 221 I HA -0.290 3.880 4.170 0.000 0.000 0.249 221 I C 1.603 177.601 176.117 -0.197 0.000 1.102 221 I CA 1.318 62.425 61.300 -0.321 0.000 1.365 221 I CB -0.905 36.858 38.000 -0.396 0.000 1.051 221 I HN 0.643 nan 8.210 nan 0.000 0.420 222 D N 1.260 121.550 120.400 -0.183 0.000 2.268 222 D HA -0.246 4.395 4.640 0.000 0.000 0.189 222 D C 1.992 178.244 176.300 -0.079 0.000 1.010 222 D CA 2.077 56.010 54.000 -0.112 0.000 0.862 222 D CB -0.297 40.442 40.800 -0.103 0.000 0.943 222 D HN 0.425 nan 8.370 nan 0.000 0.451 223 N N -0.489 118.167 118.700 -0.074 0.000 2.251 223 N HA -0.007 4.733 4.740 0.000 0.000 0.181 223 N C 1.835 177.342 175.510 -0.006 0.000 1.019 223 N CA 0.508 53.545 53.050 -0.021 0.000 0.862 223 N CB -0.266 38.222 38.487 0.002 0.000 0.992 223 N HN 0.040 nan 8.380 nan 0.000 0.429 224 S N 0.903 116.571 115.700 -0.053 0.000 2.374 224 S HA -0.125 4.345 4.470 0.000 0.000 0.227 224 S C 2.111 176.618 174.600 -0.155 0.000 1.037 224 S CA 1.217 59.349 58.200 -0.113 0.000 1.024 224 S CB -0.385 62.719 63.200 -0.161 0.000 0.861 224 S HN 0.274 nan 8.310 nan 0.000 0.456 225 V N 1.288 121.132 119.914 -0.116 0.000 2.535 225 V HA 0.086 4.206 4.120 0.000 0.000 0.246 225 V C 1.819 177.878 176.094 -0.058 0.000 1.045 225 V CA 0.990 63.229 62.300 -0.101 0.000 1.058 225 V CB -0.359 31.413 31.823 -0.085 0.000 0.689 225 V HN 0.508 nan 8.190 nan 0.000 0.461 226 L N 0.030 121.235 121.223 -0.030 0.000 1.989 226 L HA -0.217 4.123 4.340 0.000 0.000 0.211 226 L C 2.765 179.655 176.870 0.033 0.000 1.071 226 L CA 2.487 57.328 54.840 0.002 0.000 0.749 226 L CB -0.398 41.665 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -1.000 119.441 120.400 0.068 0.000 2.057 227 K HA -0.121 4.199 4.320 0.000 0.000 0.206 227 K C 1.877 178.589 176.600 0.187 0.000 1.050 227 K CA 1.236 57.614 56.287 0.151 0.000 0.935 227 K CB -0.116 32.536 32.500 0.253 0.000 0.715 227 K HN 0.218 nan 8.250 nan 0.000 0.439 228 V N 1.084 121.047 119.914 0.082 0.000 2.407 228 V HA -0.195 3.925 4.120 0.000 0.000 0.248 228 V C 2.182 178.271 176.094 -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 -0.265 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.748 120.646 119.914 -0.027 0.000 2.591 229 V HA -0.176 3.944 4.120 0.000 0.000 0.249 229 V C 2.715 178.882 176.094 0.122 0.000 1.053 229 V CA 2.158 64.446 62.300 -0.020 0.000 1.068 229 V CB -0.898 30.910 31.823 -0.024 0.000 0.689 229 V HN 0.812 nan 8.190 nan 0.000 0.462 230 T N -1.464 113.152 114.554 0.103 0.000 2.821 230 T HA -0.095 4.255 4.350 0.000 0.000 0.267 230 T C 0.975 175.750 174.700 0.125 0.000 1.046 230 T CA 1.490 63.657 62.100 0.112 0.000 1.139 230 T CB -0.193 68.722 68.868 0.077 0.000 0.871 230 T HN 0.434 nan 8.240 nan 0.000 0.454 231 N N 1.041 119.819 118.700 0.130 0.000 2.827 231 N HA 0.333 5.073 4.740 0.000 0.000 0.240 231 N C -2.809 172.794 175.510 0.155 0.000 1.352 231 N CA -1.685 51.442 53.050 0.128 0.000 0.760 231 N CB 1.503 40.043 38.487 0.088 0.000 1.426 231 N HN -0.162 nan 8.380 nan 0.000 0.561 232 P HA -0.154 nan 4.420 nan 0.000 0.217 232 P C 1.013 178.418 177.300 0.175 0.000 1.148 232 P CA 1.330 64.513 63.100 0.138 0.000 0.828 232 P CB 0.206 31.962 31.700 0.093 0.000 0.783 233 S N -0.998 114.778 115.700 0.127 0.000 2.515 233 S HA 0.049 4.519 4.470 0.000 0.000 0.231 233 S C 1.926 176.564 174.600 0.063 0.000 0.987 233 S CA 0.672 58.928 58.200 0.094 0.000 0.936 233 S CB -1.106 62.132 63.200 0.064 0.000 0.766 233 S HN 0.115 nan 8.310 nan 0.000 0.528 234 A N 0.170 123.016 122.820 0.042 0.000 2.216 234 A HA 0.157 4.477 4.320 0.000 0.000 0.214 234 A C 0.817 178.188 177.584 -0.355 0.000 1.160 234 A CA 0.536 52.477 52.037 -0.159 0.000 0.725 234 A CB -0.667 18.190 19.000 -0.238 0.000 0.784 234 A HN 0.672 nan 8.150 nan 0.000 0.472 235 Y N -1.607 118.702 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.716 4.550 0.000 0.000 0.260 235 Y C 1.555 177.467 175.900 0.021 0.000 1.141 235 Y CA 0.029 58.138 58.100 0.014 0.000 1.168 235 Y CB -0.016 38.448 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.179 114.442 114.554 0.112 0.000 3.148 236 T HA -0.071 4.279 4.350 0.000 0.000 0.253 236 T C 0.647 175.389 174.700 0.070 0.000 1.134 236 T CA 0.995 63.148 62.100 0.089 0.000 1.051 236 T CB -0.200 68.708 68.868 0.066 0.000 0.959 236 T HN 0.452 nan 8.240 nan 0.000 0.525 237 D N 0.324 120.760 120.400 0.060 0.000 3.008 237 D HA 0.497 5.138 4.640 0.000 0.000 0.312 237 D C 0.733 177.075 176.300 0.069 0.000 1.361 237 D CA -0.366 53.664 54.000 0.051 0.000 0.858 237 D CB 0.234 41.048 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 4.785 4.320 0.000 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 -0.290 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 0.941 120.915 119.914 0.099 0.000 4.056 239 V HA -0.146 3.975 4.120 0.000 0.000 0.459 239 V C -0.242 175.868 176.094 0.026 0.000 0.682 239 V CA 0.438 62.779 62.300 0.068 0.000 1.872 239 V CB -2.377 29.495 31.823 0.081 0.000 2.268 239 V HN 0.685 nan 8.190 nan 0.000 0.494 240 S N 3.994 119.702 115.700 0.015 0.000 2.451 240 S HA 0.802 5.272 4.470 0.000 0.000 0.301 240 S C -0.057 174.544 174.600 0.001 0.000 1.116 240 S CA -0.782 57.422 58.200 0.006 0.000 1.093 240 S CB 2.165 65.357 63.200 -0.014 0.000 1.017 240 S HN 0.820 nan 8.310 nan 0.000 0.482 241 V N 1.311 121.240 119.914 0.025 0.000 2.581 241 V HA 0.855 4.975 4.120 0.000 0.000 0.303 241 V C 0.105 176.338 176.094 0.231 0.000 1.041 241 V CA -0.926 61.431 62.300 0.095 0.000 0.907 241 V CB 0.553 32.405 31.823 0.049 0.000 0.994 241 V HN 1.202 nan 8.190 nan 0.000 0.442 242 C N 1.975 121.415 119.300 0.234 0.000 3.303 242 C HA 0.702 5.162 4.460 0.000 0.000 0.340 242 C C -3.164 171.702 174.990 -0.207 0.000 1.274 242 C CA -1.520 57.534 59.018 0.060 0.000 1.234 242 C CB 1.308 29.081 27.740 0.055 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 0.141 62.872 63.100 -0.615 0.000 0.793 243 P CB 0.629 31.902 31.700 -0.711 0.000 0.984 244 N N 0.471 118.897 118.700 -0.456 0.000 2.060 244 N HA -0.190 4.550 4.740 0.000 0.000 0.195 244 N C 1.438 176.514 175.510 -0.723 0.000 1.028 244 N CA 1.670 54.382 53.050 -0.563 0.000 0.861 244 N CB -0.816 37.273 38.487 -0.663 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.024 120.724 121.223 -0.790 0.000 2.023 245 L HA -0.090 4.250 4.340 0.000 0.000 0.205 245 L C 1.959 178.634 176.870 -0.325 0.000 1.073 245 L CA 1.438 55.918 54.840 -0.600 0.000 0.745 245 L CB -1.005 40.770 42.059 -0.473 0.000 0.900 245 L HN 0.110 nan 8.230 nan 0.000 0.435 246 Y N 0.370 120.546 120.300 -0.207 0.000 2.151 246 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 246 Y C 2.552 178.359 175.900 -0.156 0.000 1.166 246 Y CA 1.052 59.055 58.100 -0.161 0.000 1.163 246 Y CB -1.813 36.546 38.460 -0.169 0.000 0.974 246 Y HN 0.267 nan 8.280 nan 0.000 0.511 247 G N -0.410 108.354 108.800 -0.060 0.000 2.421 247 G HA2 -0.319 3.641 3.960 0.000 0.000 0.216 247 G HA3 -0.319 3.641 3.960 0.000 0.000 0.216 247 G C 1.446 176.290 174.900 -0.093 0.000 1.171 247 G CA 1.308 46.355 45.100 -0.089 0.000 0.775 247 G HN 0.393 nan 8.290 nan 0.000 0.543 248 D N 0.391 120.716 120.400 -0.126 0.000 2.149 248 D HA -0.066 4.574 4.640 0.000 0.000 0.198 248 D C 2.475 178.760 176.300 -0.026 0.000 0.990 248 D CA 0.654 54.618 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 -0.281 120.276 120.570 -0.021 0.000 2.296 249 I HA -0.144 4.027 4.170 0.000 0.000 0.242 249 I C 2.449 178.547 176.117 -0.031 0.000 1.087 249 I CA 0.289 61.583 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 0.594 121.794 121.223 -0.038 0.000 2.079 250 L HA -0.212 4.128 4.340 0.000 0.000 0.210 250 L C 2.813 179.638 176.870 -0.075 0.000 1.081 250 L CA 1.830 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 -1.074 114.588 115.700 -0.064 0.000 2.357 251 S HA -0.175 4.295 4.470 0.000 0.000 0.221 251 S C 1.490 176.058 174.600 -0.053 0.000 1.031 251 S CA 1.184 59.346 58.200 -0.063 0.000 0.982 251 S CB -0.450 62.710 63.200 -0.066 0.000 0.853 251 S HN 0.314 nan 8.310 nan 0.000 0.458 252 D N 1.498 121.872 120.400 -0.044 0.000 2.218 252 D HA 0.021 4.661 4.640 0.000 0.000 0.204 252 D C 1.836 178.111 176.300 -0.041 0.000 0.976 252 D CA 0.729 54.709 54.000 -0.034 0.000 0.853 252 D CB -0.267 40.519 40.800 -0.023 0.000 0.939 252 D HN 0.368 nan 8.370 nan 0.000 0.481 253 L N 0.373 121.562 121.223 -0.056 0.000 2.023 253 L HA -0.169 4.171 4.340 0.000 0.000 0.205 253 L C 1.693 178.503 176.870 -0.100 0.000 1.073 253 L CA 1.184 55.978 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 0.111 118.751 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.532 4.740 0.000 0.000 0.193 254 N C 1.908 177.376 175.510 -0.070 0.000 1.021 254 N CA 1.815 54.804 53.050 -0.100 0.000 0.862 254 N CB -0.496 37.939 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.288 115.385 115.700 -0.045 0.000 2.382 255 S HA -0.045 4.425 4.470 0.000 0.000 0.228 255 S C 2.048 176.644 174.600 -0.007 0.000 1.027 255 S CA 1.135 59.326 58.200 -0.014 0.000 0.991 255 S CB -0.676 62.520 63.200 -0.008 0.000 0.823 255 S HN 0.578 nan 8.310 nan 0.000 0.469 256 G N 1.584 110.366 108.800 -0.030 0.000 2.422 256 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 256 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 256 G C 1.329 176.202 174.900 -0.045 0.000 1.146 256 G CA 0.575 45.662 45.100 -0.021 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 0.000 0.000 0.206 257 L C 3.345 180.202 176.870 -0.023 0.000 1.074 257 L CA 1.582 56.251 54.840 -0.284 0.000 0.745 257 L CB -0.397 41.432 42.059 -0.384 0.000 0.898 257 L HN 0.440 nan 8.230 nan 0.000 0.433 258 S N -0.441 115.265 115.700 0.011 0.000 2.371 258 S HA -0.032 4.438 4.470 0.000 0.000 0.224 258 S C 1.637 176.322 174.600 0.142 0.000 1.029 258 S CA 0.838 59.084 58.200 0.077 0.000 0.978 258 S CB 0.015 63.251 63.200 0.060 0.000 0.833 258 S HN 0.335 nan 8.310 nan 0.000 0.466 259 A N -0.946 121.964 122.820 0.149 0.000 2.606 259 A HA 0.670 4.990 4.320 0.000 0.000 0.230 259 A C 1.597 179.326 177.584 0.242 0.000 1.279 259 A CA 0.573 52.760 52.037 0.250 0.000 1.010 259 A CB -0.282 18.832 19.000 0.190 0.000 1.271 259 A HN 1.519 nan 8.150 nan 0.000 0.584 260 G N 0.034 108.925 108.800 0.151 0.000 2.284 260 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 260 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 260 G C 0.772 175.731 174.900 0.097 0.000 0.997 260 G CA 1.412 46.589 45.100 0.129 0.000 0.621 260 G HN 1.970 nan 8.290 nan 0.000 0.534 261 S N -0.940 114.816 115.700 0.094 0.000 3.132 261 S HA 0.771 5.241 4.470 0.000 0.000 0.322 261 S C 0.538 175.164 174.600 0.044 0.000 1.124 261 S CA 0.016 58.249 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 1.421 nan 8.310 nan 0.000 0.686 262 L N -2.044 119.200 121.223 0.035 0.000 3.366 262 L HA 0.640 4.980 4.340 0.000 0.000 0.304 262 L C 0.960 177.869 176.870 0.064 0.000 1.292 262 L CA -0.285 54.577 54.840 0.037 0.000 1.012 262 L CB -0.110 41.963 42.059 0.022 0.000 1.414 262 L HN 0.779 nan 8.230 nan 0.000 0.603 263 G N 0.586 109.407 108.800 0.035 0.000 2.776 263 G HA2 0.092 4.052 3.960 0.000 0.000 0.209 263 G HA3 0.092 4.052 3.960 0.000 0.000 0.209 263 G C 1.104 176.018 174.900 0.022 0.000 1.145 263 G CA 0.338 45.446 45.100 0.014 0.000 0.791 263 G HN 0.418 nan 8.290 nan 0.000 0.530 264 L N 0.433 121.666 121.223 0.016 0.000 2.766 264 L HA 0.188 4.528 4.340 0.000 0.000 0.242 264 L C 0.232 177.124 176.870 0.038 0.000 1.136 264 L CA 0.017 54.861 54.840 0.007 0.000 0.933 264 L CB 0.457 42.502 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.327 116.906 114.554 0.042 0.000 2.771 265 T HA 0.367 4.717 4.350 0.000 0.000 0.291 265 T C -2.503 172.194 174.700 -0.004 0.000 0.954 265 T CA -1.268 60.843 62.100 0.019 0.000 1.045 265 T CB 1.400 70.271 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 -0.749 62.346 63.100 -0.009 0.000 0.862 266 P CB 1.308 33.029 31.700 0.034 0.000 1.046 267 S N 1.258 116.926 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.373 4.470 0.000 0.000 0.294 267 S C -1.165 173.372 174.600 -0.104 0.000 1.094 267 S CA -0.905 57.242 58.200 -0.088 0.000 0.931 267 S CB 1.621 64.744 63.200 -0.128 0.000 1.093 267 S HN 0.526 nan 8.310 nan 0.000 0.488 268 A N 2.142 124.847 122.820 -0.191 0.000 2.343 268 A HA 0.693 5.013 4.320 0.000 0.000 0.308 268 A C -0.857 176.402 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.909 52.037 -0.415 0.000 0.751 268 A CB 0.865 19.723 19.000 -0.237 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.386 120.672 118.700 -0.689 0.000 2.609 269 N HA 0.305 5.045 4.740 0.000 0.000 0.234 269 N C -1.197 173.891 175.510 -0.702 0.000 1.001 269 N CA -0.182 52.519 53.050 -0.580 0.000 0.926 269 N CB 1.160 39.400 38.487 -0.412 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.458 121.556 120.570 -0.788 0.000 2.416 270 I HA 0.247 4.417 4.170 0.000 0.000 0.288 270 I C 1.250 176.789 176.117 -0.964 0.000 1.051 270 I CA -0.130 60.654 61.300 -0.860 0.000 1.375 270 I CB 0.955 38.343 38.000 -1.021 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.516 271 G N 3.968 112.404 108.800 -0.607 0.000 2.667 271 G HA2 0.239 4.199 3.960 0.000 0.000 0.310 271 G HA3 0.239 4.199 3.960 0.000 0.000 0.310 271 G C 0.811 175.638 174.900 -0.121 0.000 1.259 271 G CA -0.222 44.634 45.100 -0.406 0.000 1.019 271 G HN 0.598 nan 8.290 nan 0.000 0.496 272 H N -0.077 119.139 119.070 0.243 0.000 2.290 272 H HA -0.119 4.437 4.556 0.000 0.000 0.298 272 H C 2.208 177.665 175.328 0.215 0.000 1.087 272 H CA 2.158 58.396 56.048 0.316 0.000 1.291 272 H CB 0.348 30.281 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.719 119.863 120.400 0.303 0.000 2.435 273 K HA 0.195 4.515 4.320 0.000 0.000 0.199 273 K C 0.467 177.192 176.600 0.210 0.000 1.153 273 K CA 0.048 56.477 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 0.911 121.572 120.570 0.152 0.000 3.062 274 I HA 0.312 4.482 4.170 0.000 0.000 0.318 274 I C -0.394 175.708 176.117 -0.025 0.000 1.026 274 I CA -0.615 60.727 61.300 0.070 0.000 1.096 274 I CB 1.992 39.989 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.863 117.488 115.700 -0.125 0.000 2.570 275 S HA 0.592 5.062 4.470 0.000 0.000 0.286 275 S C -1.093 173.258 174.600 -0.414 0.000 1.143 275 S CA -0.527 57.455 58.200 -0.363 0.000 0.921 275 S CB 0.953 63.849 63.200 -0.506 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.963 123.180 120.570 -0.588 0.000 2.474 276 I HA 0.557 4.727 4.170 0.000 0.000 0.294 276 I C -1.343 174.366 176.117 -0.680 0.000 1.005 276 I CA -0.670 60.362 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 4.057 123.867 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.940 4.527 0.000 0.000 0.341 277 F C 0.191 175.855 175.800 -0.226 0.000 1.130 277 F CA -0.560 57.312 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 1.714 121.858 120.200 -0.093 0.000 2.392 278 E HA 0.878 5.228 4.350 0.000 0.000 0.269 278 E C -1.492 175.012 176.600 -0.161 0.000 0.924 278 E CA -1.557 54.751 56.400 -0.153 0.000 0.784 278 E CB 2.136 31.729 29.700 -0.179 0.000 1.292 278 E HN 0.520 nan 8.360 nan 0.000 0.447 279 A N 0.797 123.475 122.820 -0.235 0.000 2.316 279 A HA 0.424 4.744 4.320 0.000 0.000 0.284 279 A C 0.767 178.108 177.584 -0.406 0.000 1.115 279 A CA -0.441 51.390 52.037 -0.344 0.000 0.812 279 A CB 0.821 19.498 19.000 -0.539 0.000 1.064 279 A HN 0.778 nan 8.150 nan 0.000 0.489 280 V N -0.276 119.439 119.914 -0.332 0.000 3.647 280 V HA 0.149 4.269 4.120 0.000 0.000 0.279 280 V C 0.730 176.722 176.094 -0.171 0.000 1.314 280 V CA 0.780 62.952 62.300 -0.213 0.000 1.125 280 V CB -2.342 29.412 31.823 -0.116 0.000 0.907 280 V HN 0.930 nan 8.190 nan 0.000 0.434 281 H N 0.363 119.405 119.070 -0.046 0.000 2.581 281 H HA 0.744 5.300 4.556 0.000 0.000 0.369 281 H C 0.855 176.158 175.328 -0.042 0.000 1.351 281 H CA -0.094 55.928 56.048 -0.043 0.000 1.434 281 H CB -0.029 29.703 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.957 107.960 108.800 0.194 0.000 2.509 282 G HA2 0.249 4.209 3.960 0.000 0.000 0.269 282 G HA3 0.249 4.209 3.960 0.000 0.000 0.269 282 G C 0.299 175.281 174.900 0.137 0.000 1.416 282 G CA -0.346 44.816 45.100 0.104 0.000 1.052 282 G HN 0.654 nan 8.290 nan 0.000 0.542 283 S N -0.156 115.580 115.700 0.060 0.000 2.558 283 S HA 0.308 4.779 4.470 0.000 0.000 0.217 283 S C 1.515 176.127 174.600 0.020 0.000 0.975 283 S CA 0.669 58.896 58.200 0.044 0.000 0.912 283 S CB 0.069 63.281 63.200 0.021 0.000 0.776 283 S HN 1.800 nan 8.310 nan 0.000 0.526 284 A N 2.628 125.452 122.820 0.007 0.000 2.208 284 A HA -0.146 4.174 4.320 0.000 0.000 0.277 284 A C -0.496 177.076 177.584 -0.020 0.000 1.377 284 A CA 0.726 52.749 52.037 -0.023 0.000 0.758 284 A CB -1.353 17.610 19.000 -0.062 0.000 1.122 284 A HN 0.462 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.852 178.144 177.300 -0.013 0.000 1.148 285 P CA 1.533 64.628 63.100 -0.009 0.000 0.803 285 P CB -0.044 31.653 31.700 -0.005 0.000 0.782 286 D N -0.945 119.445 120.400 -0.017 0.000 2.347 286 D HA -0.029 4.611 4.640 0.000 0.000 0.213 286 D C 1.508 177.794 176.300 -0.022 0.000 0.985 286 D CA 0.198 54.188 54.000 -0.017 0.000 0.879 286 D CB -0.400 40.391 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.730 121.282 120.570 -0.029 0.000 4.082 287 I HA 0.230 4.401 4.170 0.000 0.000 0.337 287 I C 0.288 176.385 176.117 -0.033 0.000 1.352 287 I CA -0.514 60.765 61.300 -0.036 0.000 1.097 287 I CB 0.297 38.266 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.045 122.760 122.820 -0.026 0.000 2.454 288 A HA 0.531 4.851 4.320 0.000 0.000 0.260 288 A C 1.496 179.069 177.584 -0.017 0.000 1.106 288 A CA 0.562 52.587 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 0.792 nan 8.150 nan 0.000 0.498 289 G N 1.763 110.553 108.800 -0.017 0.000 2.317 289 G HA2 -0.315 3.645 3.960 0.000 0.000 0.227 289 G HA3 -0.315 3.645 3.960 0.000 0.000 0.227 289 G C 0.837 175.728 174.900 -0.014 0.000 1.042 289 G CA 0.663 45.755 45.100 -0.014 0.000 0.623 289 G HN 0.741 nan 8.290 nan 0.000 0.509 290 Q N 0.200 119.990 119.800 -0.017 0.000 2.482 290 Q HA 0.316 4.656 4.340 0.000 0.000 0.209 290 Q C 0.946 176.936 176.000 -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 -0.307 120.082 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.476 4.640 0.000 0.000 0.228 291 D C -0.114 176.170 176.300 -0.027 0.000 1.122 291 D CA 0.855 54.844 54.000 -0.018 0.000 0.758 291 D CB -0.714 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 -0.864 119.509 120.400 -0.044 0.000 2.373 292 K HA 0.452 4.772 4.320 0.000 0.000 0.200 292 K C 1.113 177.652 176.600 -0.101 0.000 1.054 292 K CA 0.251 56.500 56.287 -0.062 0.000 1.065 292 K CB 0.786 33.252 32.500 -0.056 0.000 0.886 292 K HN 0.242 nan 8.250 nan 0.000 0.546 293 A N 2.313 125.071 122.820 -0.103 0.000 2.504 293 A HA -0.005 4.315 4.320 0.000 0.000 0.242 293 A C 0.089 177.555 177.584 -0.197 0.000 1.100 293 A CA 0.277 52.225 52.037 -0.147 0.000 0.786 293 A CB 0.007 18.939 19.000 -0.115 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.087 118.635 118.700 -0.254 0.000 2.623 294 N HA 0.315 5.055 4.740 0.000 0.000 0.256 294 N C -2.041 173.330 175.510 -0.230 0.000 1.045 294 N CA -2.124 50.733 53.050 -0.321 0.000 0.863 294 N CB 1.401 39.666 38.487 -0.370 0.000 1.182 294 N HN 0.194 nan 8.380 nan 0.000 0.523 295 P HA -0.135 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 1.087 64.183 63.100 -0.006 0.000 0.800 295 P CB 0.223 31.973 31.700 0.085 0.000 0.772 296 T N 0.355 114.881 114.554 -0.047 0.000 2.653 296 T HA -0.232 4.118 4.350 0.000 0.000 0.268 296 T C 2.009 176.744 174.700 0.059 0.000 1.035 296 T CA 2.070 64.192 62.100 0.036 0.000 1.154 296 T CB -0.874 67.967 68.868 -0.045 0.000 0.862 296 T HN 0.172 nan 8.240 nan 0.000 0.441 297 A N 1.461 124.315 122.820 0.057 0.000 1.841 297 A HA -0.076 4.244 4.320 0.000 0.000 0.216 297 A C 2.281 179.902 177.584 0.061 0.000 1.199 297 A CA 1.747 53.842 52.037 0.098 0.000 0.621 297 A CB -1.069 18.089 19.000 0.263 0.000 0.835 297 A HN 0.399 nan 8.150 nan 0.000 0.445 298 L N -1.021 120.246 121.223 0.073 0.000 2.042 298 L HA -0.124 4.216 4.340 0.000 0.000 0.210 298 L C 2.207 179.086 176.870 0.015 0.000 1.076 298 L CA 1.678 56.519 54.840 0.000 0.000 0.749 298 L CB -0.765 41.292 42.059 -0.003 0.000 0.893 298 L HN 0.300 nan 8.230 nan 0.000 0.432 299 L N -0.775 120.488 121.223 0.067 0.000 2.042 299 L HA -0.221 4.119 4.340 0.000 0.000 0.210 299 L C 2.423 179.364 176.870 0.118 0.000 1.076 299 L CA 1.823 56.731 54.840 0.113 0.000 0.749 299 L CB -0.868 41.290 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.798 119.482 121.223 0.095 0.000 2.141 300 L HA -0.150 4.190 4.340 0.000 0.000 0.209 300 L C 2.338 179.253 176.870 0.075 0.000 1.094 300 L CA 0.877 55.771 54.840 0.089 0.000 0.763 300 L CB -0.492 41.614 42.059 0.080 0.000 0.908 300 L HN 0.171 nan 8.230 nan 0.000 0.437 301 S N -0.570 115.163 115.700 0.054 0.000 2.402 301 S HA -0.139 4.331 4.470 0.000 0.000 0.229 301 S C 2.183 176.784 174.600 0.001 0.000 1.021 301 S CA 1.326 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 1.666 117.376 115.700 0.016 0.000 2.356 302 S HA -0.085 4.385 4.470 0.000 0.000 0.223 302 S C 2.077 176.741 174.600 0.106 0.000 1.032 302 S CA 1.236 59.477 58.200 0.069 0.000 1.005 302 S CB -0.622 62.703 63.200 0.210 0.000 0.867 302 S HN 0.358 nan 8.310 nan 0.000 0.449 303 V N 2.777 122.759 119.914 0.114 0.000 2.233 303 V HA -0.272 3.849 4.120 0.000 0.000 0.247 303 V C 2.390 178.481 176.094 -0.005 0.000 1.050 303 V CA 2.040 64.381 62.300 0.069 0.000 1.010 303 V CB -0.855 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 -1.113 118.490 119.600 0.005 0.000 2.116 304 M HA -0.351 4.130 4.480 0.000 0.000 0.255 304 M C 2.309 178.441 176.300 -0.280 0.000 1.075 304 M CA 2.564 57.874 55.300 0.016 0.000 1.087 304 M CB -0.529 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 0.258 119.427 119.600 -0.719 0.000 2.077 305 M HA -0.218 4.262 4.480 0.000 0.000 0.261 305 M C 1.943 177.963 176.300 -0.468 0.000 1.070 305 M CA 1.634 56.196 55.300 -1.230 0.000 1.125 305 M CB -0.077 31.905 32.600 -1.030 0.000 1.339 305 M HN 0.154 nan 8.290 nan 0.000 0.409 306 L N 1.629 122.723 121.223 -0.216 0.000 1.976 306 L HA -0.335 4.005 4.340 0.000 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 -1.879 40.148 42.059 -0.052 0.000 0.896 306 L HN 0.445 nan 8.230 nan 0.000 0.438 307 N N -1.386 117.282 118.700 -0.054 0.000 2.061 307 N HA -0.279 4.461 4.740 0.000 0.000 0.193 307 N C 1.940 177.466 175.510 0.026 0.000 1.030 307 N CA 1.656 54.703 53.050 -0.005 0.000 0.856 307 N CB -0.566 37.937 38.487 0.027 0.000 1.023 307 N HN 0.579 nan 8.380 nan 0.000 0.424 308 H N 0.553 119.595 119.070 -0.046 0.000 2.457 308 H HA -0.006 4.551 4.556 0.000 0.000 0.297 308 H C 1.760 177.079 175.328 -0.016 0.000 1.092 308 H CA 1.072 57.147 56.048 0.045 0.000 1.309 308 H CB 0.154 30.020 29.762 0.174 0.000 1.382 308 H HN 0.236 nan 8.280 nan 0.000 0.535 309 M N -1.219 118.244 119.600 -0.227 0.000 2.476 309 M HA 0.057 4.538 4.480 0.000 0.000 0.262 309 M C 1.681 177.941 176.300 -0.067 0.000 1.111 309 M CA 1.020 56.139 55.300 -0.301 0.000 1.127 309 M CB 0.881 33.166 32.600 -0.525 0.000 1.376 309 M HN 0.524 nan 8.290 nan 0.000 0.465 310 G N 0.269 109.028 108.800 -0.069 0.000 2.211 310 G HA2 -0.182 3.778 3.960 0.000 0.000 0.201 310 G HA3 -0.182 3.778 3.960 0.000 0.000 0.201 310 G C 0.317 175.210 174.900 -0.011 0.000 0.997 310 G CA -0.510 44.580 45.100 -0.018 0.000 0.652 310 G HN 0.340 nan 8.290 nan 0.000 0.500 311 L N 2.910 124.108 121.223 -0.042 0.000 2.912 311 L HA 0.155 4.495 4.340 0.000 0.000 0.246 311 L C 2.266 179.161 176.870 0.043 0.000 1.371 311 L CA 0.385 55.233 54.840 0.014 0.000 1.196 311 L CB -1.040 40.982 42.059 -0.061 0.000 1.596 311 L HN 0.204 nan 8.230 nan 0.000 0.429 312 T N -0.195 114.371 114.554 0.021 0.000 2.564 312 T HA -0.276 4.075 4.350 0.000 0.000 0.264 312 T C 1.744 176.447 174.700 0.004 0.000 1.100 312 T CA 2.192 64.296 62.100 0.007 0.000 1.171 312 T CB -0.233 68.634 68.868 -0.002 0.000 0.863 312 T HN 0.551 nan 8.240 nan 0.000 0.430 313 N N 0.845 119.542 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.582 4.740 0.000 0.000 0.193 313 N C 1.744 177.177 175.510 -0.128 0.000 1.021 313 N CA 1.783 54.786 53.050 -0.078 0.000 0.862 313 N CB -0.680 37.732 38.487 -0.124 0.000 1.018 313 N HN 0.601 nan 8.380 nan 0.000 0.429 314 H N 0.698 119.721 119.070 -0.079 0.000 2.357 314 H HA 0.135 4.691 4.556 0.000 0.000 0.301 314 H C 2.146 177.402 175.328 -0.119 0.000 1.082 314 H CA 1.531 57.506 56.048 -0.122 0.000 1.342 314 H CB -0.221 29.433 29.762 -0.180 0.000 1.389 314 H HN 0.297 nan 8.280 nan 0.000 0.511 315 A N 1.051 123.889 122.820 0.031 0.000 1.851 315 A HA -0.226 4.094 4.320 0.000 0.000 0.216 315 A C 1.839 179.426 177.584 0.005 0.000 1.195 315 A CA 2.086 54.127 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 0.360 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 4.432 4.640 0.000 0.000 0.197 316 D C 2.006 178.296 176.300 -0.016 0.000 0.995 316 D CA 1.565 55.559 54.000 -0.009 0.000 0.846 316 D CB -0.479 40.310 40.800 -0.019 0.000 0.941 316 D HN 0.735 nan 8.370 nan 0.000 0.456 317 Q N 0.281 120.059 119.800 -0.038 0.000 2.020 317 Q HA -0.135 4.206 4.340 0.000 0.000 0.202 317 Q C 2.211 178.198 176.000 -0.021 0.000 0.982 317 Q CA 1.190 56.964 55.803 -0.048 0.000 0.838 317 Q CB -0.121 28.560 28.738 -0.095 0.000 0.899 317 Q HN 0.308 nan 8.270 nan 0.000 0.423 318 I N 0.334 120.898 120.570 -0.009 0.000 2.676 318 I HA -0.192 3.978 4.170 0.000 0.000 0.259 318 I C 2.530 178.674 176.117 0.045 0.000 1.194 318 I CA 0.769 62.081 61.300 0.021 0.000 1.473 318 I CB -0.248 37.770 38.000 0.030 0.000 1.096 318 I HN 0.408 nan 8.210 nan 0.000 0.443 319 Q N 1.231 121.053 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.224 4.340 0.000 0.000 0.195 319 Q C 1.949 177.971 176.000 0.037 0.000 0.974 319 Q CA 0.839 56.671 55.803 0.049 0.000 0.846 319 Q CB 0.011 28.780 28.738 0.052 0.000 0.943 319 Q HN 0.284 nan 8.270 nan 0.000 0.516 320 N N 0.519 119.233 118.700 0.023 0.000 2.036 320 N HA -0.143 4.597 4.740 0.000 0.000 0.195 320 N C 0.588 176.106 175.510 0.013 0.000 1.037 320 N CA 1.675 54.735 53.050 0.017 0.000 0.855 320 N CB -0.178 38.312 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.651 122.171 122.820 0.003 0.000 2.710 321 A HA 0.587 4.907 4.320 0.000 0.000 0.253 321 A C 0.578 178.162 177.584 -0.000 0.000 1.658 321 A CA 0.086 52.121 52.037 -0.003 0.000 0.851 321 A CB -0.383 18.608 19.000 -0.014 0.000 1.658 321 A HN 0.661 nan 8.150 nan 0.000 0.585 322 V N -2.951 116.953 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.716 4.120 0.000 0.000 0.287 322 V C 1.632 177.714 176.094 -0.020 0.000 2.464 322 V CA 1.797 64.079 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 2.024 nan 8.190 nan 0.000 0.488 323 L N -2.960 118.243 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.957 4.340 0.000 0.000 0.237 323 L C 2.241 179.162 176.870 0.086 0.000 1.138 323 L CA 2.953 57.812 54.840 0.033 0.000 0.841 323 L CB -2.038 40.124 42.059 0.172 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.486 114.264 115.700 0.084 0.000 2.387 324 S HA -0.235 4.235 4.470 0.000 0.000 0.230 324 S C 1.934 176.574 174.600 0.067 0.000 1.035 324 S CA 2.128 60.379 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 0.694 115.269 114.554 0.035 0.000 3.009 325 T HA 0.119 4.469 4.350 0.000 0.000 0.258 325 T C 1.660 176.364 174.700 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 68.667 68.868 0.006 0.000 0.890 325 T HN 0.510 nan 8.240 nan 0.000 0.471 326 I N 0.921 121.470 120.570 -0.035 0.000 2.830 326 I HA 0.307 4.477 4.170 0.000 0.000 0.263 326 I C 1.799 177.909 176.117 -0.010 0.000 1.230 326 I CA 0.991 62.236 61.300 -0.091 0.000 1.480 326 I CB -0.350 37.488 38.000 -0.270 0.000 1.095 326 I HN 0.090 nan 8.210 nan 0.000 0.455 327 A N 0.413 123.290 122.820 0.094 0.000 2.281 327 A HA 0.341 4.661 4.320 0.000 0.000 0.231 327 A C 0.684 178.348 177.584 0.133 0.000 1.317 327 A CA 0.135 52.291 52.037 0.198 0.000 0.959 327 A CB -0.969 18.167 19.000 0.227 0.000 0.900 327 A HN 0.409 nan 8.150 nan 0.000 0.497 328 S N 0.088 115.840 115.700 0.087 0.000 2.733 328 S HA 0.629 5.100 4.470 0.000 0.000 0.307 328 S C -0.093 174.540 174.600 0.055 0.000 1.127 328 S CA 0.009 58.252 58.200 0.072 0.000 1.097 328 S CB 1.160 64.393 63.200 0.055 0.000 1.003 328 S HN 1.571 nan 8.310 nan 0.000 0.477 329 G N 4.724 113.562 108.800 0.063 0.000 3.306 329 G HA2 0.020 3.981 3.960 0.000 0.000 0.672 329 G HA3 0.020 3.981 3.960 0.000 0.000 0.672 329 G C -2.861 172.080 174.900 0.068 0.000 1.212 329 G CA -1.011 44.121 45.100 0.053 0.000 1.150 329 G HN 0.402 nan 8.290 nan 0.000 0.509 330 P HA -0.042 nan 4.420 nan 0.000 0.228 330 P C 1.824 179.162 177.300 0.064 0.000 1.151 330 P CA 1.348 64.490 63.100 0.070 0.000 0.770 330 P CB 0.311 32.047 31.700 0.060 0.000 0.786 331 E N -0.634 119.599 120.200 0.054 0.000 2.106 331 E HA -0.123 4.227 4.350 0.000 0.000 0.192 331 E C 0.755 177.395 176.600 0.067 0.000 0.984 331 E CA 0.953 57.382 56.400 0.049 0.000 0.806 331 E CB -0.779 28.942 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.068 119.816 118.700 0.080 0.000 2.295 332 N HA 0.069 4.809 4.740 0.000 0.000 0.273 332 N C 0.377 176.006 175.510 0.198 0.000 1.318 332 N CA -0.064 53.066 53.050 0.133 0.000 0.935 332 N CB -0.030 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 -1.609 119.090 120.500 0.333 0.000 3.672 333 R HA -0.137 4.203 4.340 0.000 0.000 0.560 333 R C -0.611 175.727 176.300 0.063 0.000 0.241 333 R CA 0.750 56.973 56.100 0.206 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 4.821 4.350 0.000 0.000 0.285 334 T C 1.425 176.067 174.700 -0.096 0.000 1.052 334 T CA -0.282 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 1.023 109.773 108.800 -0.084 0.000 2.450 335 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 335 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 335 G C 1.126 175.989 174.900 -0.062 0.000 1.130 335 G CA 1.125 46.192 45.100 -0.055 0.000 0.760 335 G HN 0.898 nan 8.290 nan 0.000 0.557 336 D N 0.376 120.706 120.400 -0.116 0.000 2.350 336 D HA -0.068 4.572 4.640 0.000 0.000 0.216 336 D C 1.637 177.841 176.300 -0.160 0.000 0.968 336 D CA 0.438 54.359 54.000 -0.132 0.000 0.894 336 D CB -0.184 40.502 40.800 -0.191 0.000 0.909 336 D HN 0.399 nan 8.370 nan 0.000 0.520 337 L N -0.535 120.591 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.795 4.340 0.000 0.000 0.279 337 L C 1.096 178.038 176.870 0.120 0.000 1.287 337 L CA -0.010 54.745 54.840 -0.142 0.000 1.024 337 L CB 0.504 42.349 42.059 -0.357 0.000 1.409 337 L HN 0.042 nan 8.230 nan 0.000 0.580 338 A N -0.530 122.349 122.820 0.098 0.000 4.109 338 A HA -0.204 4.116 4.320 0.000 0.000 0.250 338 A C 1.283 178.901 177.584 0.057 0.000 0.772 338 A CA 0.900 52.991 52.037 0.091 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.562 nan 8.150 nan 0.000 0.723 339 G N -1.310 107.519 108.800 0.049 0.000 2.794 339 G HA2 0.379 4.339 3.960 0.000 0.000 0.249 339 G HA3 0.379 4.339 3.960 0.000 0.000 0.249 339 G C 0.989 175.907 174.900 0.030 0.000 1.236 339 G CA 1.309 46.437 45.100 0.046 0.000 0.880 339 G HN 1.725 nan 8.290 nan 0.000 0.586 340 T N -3.053 111.524 114.554 0.040 0.000 2.975 340 T HA 0.568 4.918 4.350 0.000 0.000 0.257 340 T C 1.052 175.773 174.700 0.035 0.000 1.003 340 T CA 0.668 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 0.934 nan 8.240 nan 0.000 0.512 341 A N 1.839 124.693 122.820 0.057 0.000 2.366 341 A HA 0.594 4.914 4.320 0.000 0.000 0.249 341 A C 0.673 178.290 177.584 0.056 0.000 1.084 341 A CA -0.111 51.973 52.037 0.079 0.000 0.794 341 A CB 0.239 19.330 19.000 0.151 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.643 113.948 114.554 0.062 0.000 2.881 342 T HA 0.314 4.665 4.350 0.000 0.000 0.278 342 T C 1.459 176.199 174.700 0.067 0.000 0.982 342 T CA 0.379 62.502 62.100 0.039 0.000 0.989 342 T CB 0.673 69.561 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.016 116.588 114.554 0.029 0.000 2.720 343 T HA -0.095 4.255 4.350 0.000 0.000 0.268 343 T C 2.236 177.000 174.700 0.106 0.000 1.037 343 T CA 1.971 64.100 62.100 0.048 0.000 1.144 343 T CB -0.522 68.350 68.868 0.006 0.000 0.864 343 T HN 0.617 nan 8.240 nan 0.000 0.444 344 S N 1.628 117.370 115.700 0.070 0.000 2.354 344 S HA -0.150 4.320 4.470 0.000 0.000 0.219 344 S C 2.519 177.168 174.600 0.081 0.000 1.035 344 S CA 1.720 59.959 58.200 0.064 0.000 1.037 344 S CB -0.546 62.678 63.200 0.039 0.000 0.956 344 S HN 0.774 nan 8.310 nan 0.000 0.428 345 S N 0.861 116.612 115.700 0.085 0.000 2.423 345 S HA -0.034 4.436 4.470 0.000 0.000 0.231 345 S C 1.640 176.300 174.600 0.101 0.000 1.014 345 S CA 0.690 58.935 58.200 0.076 0.000 0.965 345 S CB -0.674 62.566 63.200 0.067 0.000 0.785 345 S HN 0.430 nan 8.310 nan 0.000 0.495 346 F N 3.692 123.646 119.950 0.006 0.000 2.146 346 F HA -0.084 4.444 4.527 0.000 0.000 0.298 346 F C 2.525 178.336 175.800 0.018 0.000 1.096 346 F CA 1.853 59.858 58.000 0.008 0.000 1.275 346 F CB -0.838 38.162 39.000 0.001 0.000 1.008 346 F HN 0.316 nan 8.300 nan 0.000 0.480 347 T N -0.395 114.244 114.554 0.141 0.000 2.777 347 T HA -0.196 4.154 4.350 0.000 0.000 0.266 347 T C 1.688 176.384 174.700 -0.006 0.000 1.040 347 T CA 1.450 63.592 62.100 0.070 0.000 1.141 347 T CB -0.669 68.265 68.868 0.109 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.431 122.631 120.200 -0.000 0.000 2.072 348 E HA 0.055 4.405 4.350 0.000 0.000 0.190 348 E C 2.576 179.144 176.600 -0.053 0.000 0.982 348 E CA 0.923 57.316 56.400 -0.013 0.000 0.803 348 E CB -0.515 29.187 29.700 0.003 0.000 0.755 348 E HN 0.551 nan 8.360 nan 0.000 0.453 349 A N 1.709 124.479 122.820 -0.083 0.000 2.024 349 A HA -0.102 4.218 4.320 0.000 0.000 0.220 349 A C 2.479 179.947 177.584 -0.193 0.000 1.164 349 A CA 1.209 53.171 52.037 -0.125 0.000 0.643 349 A CB -0.653 18.267 19.000 -0.132 0.000 0.806 349 A HN 0.170 nan 8.150 nan 0.000 0.451 350 V N 0.161 119.918 119.914 -0.262 0.000 2.255 350 V HA -0.196 3.924 4.120 0.000 0.000 0.243 350 V C 2.365 178.392 176.094 -0.111 0.000 1.038 350 V CA 1.777 63.925 62.300 -0.253 0.000 1.008 350 V CB -0.486 31.161 31.823 -0.294 0.000 0.645 350 V HN 0.587 nan 8.190 nan 0.000 0.449 351 I N 0.005 120.538 120.570 -0.062 0.000 2.399 351 I HA -0.270 3.900 4.170 0.000 0.000 0.254 351 I C 2.533 178.635 176.117 -0.025 0.000 1.146 351 I CA 1.293 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 1.448 121.825 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.153 4.320 0.000 0.000 0.210 352 K C 1.732 178.313 176.600 -0.032 0.000 1.049 352 K CA 1.295 57.563 56.287 -0.032 0.000 0.929 352 K CB -0.518 31.960 32.500 -0.037 0.000 0.714 352 K HN 0.471 nan 8.250 nan 0.000 0.440 353 R N 1.456 121.930 120.500 -0.043 0.000 2.335 353 R HA 0.125 4.465 4.340 0.000 0.000 0.223 353 R C 1.033 177.314 176.300 -0.031 0.000 0.940 353 R CA -0.172 55.906 56.100 -0.036 0.000 1.086 353 R CB -0.818 29.457 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 4.340 4.340 0.000 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