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 3blv_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 XXLNHXGLTN 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 -2.329 173.684 176.000 0.021 0.000 0.969 5 Q CA -1.948 53.857 55.803 0.003 0.000 0.885 5 Q CB 0.140 28.893 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 0.408 177.766 177.300 0.096 0.000 1.185 6 P CA 0.379 63.466 63.100 -0.021 0.000 0.763 6 P CB 0.553 32.093 31.700 -0.266 0.000 0.776 7 S N 4.266 120.034 115.700 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 1.005 59.295 58.200 0.150 0.000 1.013 7 S CB -0.598 62.689 63.200 0.145 0.000 0.820 7 S HN 0.301 nan 8.310 nan 0.000 0.476 8 I N 1.129 121.862 120.570 0.271 0.000 2.202 8 I HA -0.023 4.147 4.170 0.000 0.000 0.242 8 I C 2.125 178.487 176.117 0.408 0.000 1.091 8 I CA 1.664 63.184 61.300 0.368 0.000 1.368 8 I CB -1.383 36.891 38.000 0.457 0.000 1.058 8 I HN 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.536 110.609 108.800 0.455 0.000 3.936 9 G HA2 0.077 4.037 3.960 0.000 0.000 0.296 9 G HA3 0.077 4.037 3.960 0.000 0.000 0.296 9 G C 0.312 175.466 174.900 0.423 0.000 1.121 9 G CA -0.384 44.953 45.100 0.395 0.000 0.899 9 G HN 0.014 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 4.283 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 -0.295 55.919 56.100 0.190 0.000 1.077 10 R CB 0.030 30.414 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.687 121.909 120.300 -0.129 0.000 2.526 11 Y HA -0.055 4.495 4.550 0.000 0.000 0.330 11 Y C 0.183 176.076 175.900 -0.012 0.000 1.156 11 Y CA 0.262 58.297 58.100 -0.108 0.000 1.419 11 Y CB 0.818 39.102 38.460 -0.295 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.128 121.488 114.554 -0.324 0.000 3.151 12 T HA 0.186 4.537 4.350 0.000 0.000 0.332 12 T C 1.056 175.323 174.700 -0.722 0.000 1.245 12 T CA 0.035 61.917 62.100 -0.364 0.000 1.019 12 T CB 0.306 69.100 68.868 -0.125 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.502 110.860 108.800 -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 0.386 175.246 174.900 -0.066 0.000 1.446 13 G CA 0.509 45.328 45.100 -0.467 0.000 0.888 13 G HN 0.815 nan 8.290 nan 0.000 0.536 14 K N -0.273 120.144 120.400 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 -1.422 31.049 32.500 -0.048 0.000 1.783 14 K HN 0.245 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 4.943 123.547 118.700 -0.160 0.000 2.394 16 N HA -0.050 4.690 4.740 0.000 0.000 0.282 16 N C -1.496 173.961 175.510 -0.088 0.000 1.351 16 N CA -1.018 51.983 53.050 -0.082 0.000 0.936 16 N CB -0.268 38.193 38.487 -0.043 0.000 1.274 16 N HN 0.197 nan 8.380 nan 0.000 0.489 17 P HA -0.235 nan 4.420 nan 0.000 0.218 17 P C 1.250 178.519 177.300 -0.052 0.000 1.150 17 P CA 1.476 64.537 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 -2.392 113.284 115.700 -0.041 0.000 2.406 18 S HA -0.033 4.437 4.470 0.000 0.000 0.228 18 S C 0.904 175.483 174.600 -0.037 0.000 1.020 18 S CA 0.941 59.122 58.200 -0.031 0.000 0.965 18 S CB -1.142 62.046 63.200 -0.020 0.000 0.798 18 S HN 0.112 nan 8.310 nan 0.000 0.488 19 T N -0.034 114.492 114.554 -0.048 0.000 2.940 19 T HA 0.652 5.002 4.350 0.000 0.000 0.288 19 T C 1.213 175.864 174.700 -0.080 0.000 1.033 19 T CA -0.358 61.711 62.100 -0.053 0.000 1.033 19 T CB 1.443 70.283 68.868 -0.048 0.000 1.079 19 T HN 0.183 nan 8.240 nan 0.000 0.496 20 G N 0.626 109.380 108.800 -0.076 0.000 2.535 20 G HA2 -0.045 3.915 3.960 0.000 0.000 0.218 20 G HA3 -0.045 3.915 3.960 0.000 0.000 0.218 20 G C 0.404 175.215 174.900 -0.149 0.000 1.122 20 G CA 0.462 45.503 45.100 -0.098 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.549 21 K N -0.681 119.640 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.783 4.320 0.000 0.000 0.255 21 K C -0.976 175.527 176.600 -0.162 0.000 0.988 21 K CA -0.701 55.514 56.287 -0.120 0.000 0.915 21 K CB 1.061 33.512 32.500 -0.082 0.000 1.043 21 K HN 0.139 nan 8.250 nan 0.000 0.457 22 Y N 0.335 120.601 120.300 -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 1.353 39.837 38.460 0.041 0.000 1.235 22 Y HN 0.491 nan 8.280 nan 0.000 0.492 23 T N 0.514 115.191 114.554 0.204 0.000 2.795 23 T HA 0.659 5.009 4.350 0.000 0.000 0.282 23 T C -0.780 174.017 174.700 0.161 0.000 0.980 23 T CA -0.784 61.394 62.100 0.130 0.000 1.012 23 T CB 0.958 69.895 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.620 122.629 119.914 0.158 0.000 2.577 24 V HA 0.391 4.511 4.120 0.000 0.000 0.303 24 V C 0.124 176.435 176.094 0.361 0.000 1.042 24 V CA -0.958 61.490 62.300 0.247 0.000 0.872 24 V CB 2.179 34.188 31.823 0.311 0.000 0.998 24 V HN 1.080 nan 8.190 nan 0.000 0.423 25 S N 3.558 119.395 115.700 0.228 0.000 2.564 25 S HA 0.366 4.836 4.470 0.000 0.000 0.278 25 S C 0.312 175.021 174.600 0.183 0.000 1.333 25 S CA -0.086 58.230 58.200 0.192 0.000 1.048 25 S CB 0.956 64.201 63.200 0.076 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.199 122.170 119.950 0.035 0.000 2.293 26 F HA 0.416 4.943 4.527 0.000 0.000 0.272 26 F C 0.524 176.257 175.800 -0.112 0.000 1.053 26 F CA -0.037 57.892 58.000 -0.118 0.000 1.152 26 F CB 0.071 38.924 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 0.152 0.000 6.907 27 I HA -0.278 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 61.587 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 0.408 nan 8.210 nan 0.000 0.170 28 E N 2.694 123.065 120.200 0.284 0.000 2.171 28 E HA -0.056 4.294 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 1.108 57.666 56.400 0.263 0.000 0.810 28 E CB 0.033 29.786 29.700 0.088 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.917 110.749 108.800 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 -0.484 119.926 120.400 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 54.815 54.000 0.015 0.000 1.050 30 D CB 0.703 41.511 40.800 0.013 0.000 1.221 30 D HN 2.040 nan 8.370 nan 0.000 0.589 31 G N 0.310 109.116 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 31 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 31 G C 0.878 175.781 174.900 0.004 0.000 1.150 31 G CA 0.269 45.373 45.100 0.007 0.000 0.959 31 G HN 1.184 nan 8.290 nan 0.000 0.556 32 I N 0.615 121.186 120.570 0.003 0.000 3.334 32 I HA 0.348 4.518 4.170 0.000 0.000 0.282 32 I C 2.205 178.331 176.117 0.015 0.000 1.313 32 I CA 1.451 62.747 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 3.787 3.960 0.000 0.000 0.217 33 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 33 G C -0.426 174.494 174.900 0.034 0.000 1.198 33 G CA 1.183 46.309 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 1.813 179.093 177.300 -0.033 0.000 1.169 34 P CA 1.974 65.061 63.100 -0.021 0.000 0.908 34 P CB -0.212 31.475 31.700 -0.021 0.000 0.791 35 E N -0.505 119.683 120.200 -0.020 0.000 2.051 35 E HA -0.154 4.196 4.350 0.000 0.000 0.192 35 E C 2.232 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.886 57.274 56.400 -0.020 0.000 0.799 35 E CB -1.224 28.466 29.700 -0.016 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.320 121.891 120.570 0.002 0.000 2.423 36 I HA -0.246 3.924 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 0.852 62.165 61.300 0.021 0.000 1.421 36 I CB 0.071 38.094 38.000 0.039 0.000 1.079 36 I HN 0.077 nan 8.210 nan 0.000 0.431 37 S N 0.820 116.534 115.700 0.023 0.000 2.336 37 S HA -0.181 4.290 4.470 0.000 0.000 0.216 37 S C 1.804 176.293 174.600 -0.185 0.000 1.032 37 S CA 1.574 59.785 58.200 0.019 0.000 0.973 37 S CB -0.109 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 1.448 121.728 120.400 -0.200 0.000 2.283 38 K HA 0.039 4.359 4.320 0.000 0.000 0.202 38 K C 2.016 178.574 176.600 -0.070 0.000 1.048 38 K CA 1.501 57.674 56.287 -0.189 0.000 0.948 38 K CB -0.372 32.046 32.500 -0.136 0.000 0.742 38 K HN 0.192 nan 8.250 nan 0.000 0.458 39 S N 0.318 116.006 115.700 -0.021 0.000 2.374 39 S HA -0.128 4.342 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 1.531 59.758 58.200 0.044 0.000 1.024 39 S CB -0.327 62.914 63.200 0.068 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.338 121.270 119.914 0.031 0.000 2.488 40 V HA -0.033 4.087 4.120 0.000 0.000 0.246 40 V C 2.485 178.621 176.094 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 0.288 120.661 120.400 -0.046 0.000 2.063 41 K HA -0.180 4.140 4.320 0.000 0.000 0.208 41 K C 2.271 179.028 176.600 0.263 0.000 1.048 41 K CA 1.467 57.833 56.287 0.133 0.000 0.928 41 K CB -0.194 32.247 32.500 -0.099 0.000 0.713 41 K HN 0.412 nan 8.250 nan 0.000 0.442 42 K N 0.728 121.219 120.400 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 0.135 nan 8.250 nan 0.000 0.439 43 I N 0.435 121.133 120.570 0.212 0.000 2.315 43 I HA -0.287 3.884 4.170 0.000 0.000 0.251 43 I C 2.246 178.553 176.117 0.316 0.000 1.125 43 I CA 1.284 62.723 61.300 0.231 0.000 1.392 43 I CB -0.305 37.841 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.890 120.944 119.950 0.173 0.000 2.128 44 F HA -0.203 4.324 4.527 0.000 0.000 0.295 44 F C 2.985 178.859 175.800 0.124 0.000 1.100 44 F CA 1.538 59.651 58.000 0.188 0.000 1.260 44 F CB -0.869 38.341 39.000 0.349 0.000 1.009 44 F HN 0.069 nan 8.300 nan 0.000 0.476 45 S N 0.427 116.312 115.700 0.308 0.000 2.369 45 S HA -0.304 4.166 4.470 0.000 0.000 0.225 45 S C 2.383 177.045 174.600 0.103 0.000 1.043 45 S CA 1.860 60.159 58.200 0.165 0.000 1.074 45 S CB -0.941 62.349 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.642 124.525 122.820 0.104 0.000 1.917 46 A HA 0.133 4.453 4.320 0.000 0.000 0.219 46 A C 2.420 180.034 177.584 0.050 0.000 1.182 46 A CA 2.130 54.206 52.037 0.066 0.000 0.633 46 A CB -1.444 17.593 19.000 0.061 0.000 0.819 46 A HN 1.167 nan 8.150 nan 0.000 0.448 47 A N -1.223 121.628 122.820 0.051 0.000 2.238 47 A HA 0.226 4.546 4.320 0.000 0.000 0.208 47 A C 0.635 178.274 177.584 0.093 0.000 1.177 47 A CA 0.576 52.640 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 -1.090 117.648 118.700 0.062 0.000 2.758 48 N HA -0.129 4.612 4.740 0.000 0.000 0.248 48 N C -0.013 175.505 175.510 0.012 0.000 1.076 48 N CA 1.029 54.116 53.050 0.061 0.000 0.696 48 N CB -2.513 36.026 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 -1.311 60.745 62.300 -0.407 0.000 1.045 49 V CB 0.805 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 0.290 nan 4.420 nan 0.000 0.271 50 P C -0.418 176.875 177.300 -0.012 0.000 1.601 50 P CA 0.780 63.844 63.100 -0.061 0.000 0.856 50 P CB -0.533 31.208 31.700 0.068 0.000 1.820 51 I N 0.869 121.354 120.570 -0.142 0.000 2.534 51 I HA 0.209 4.379 4.170 0.000 0.000 0.288 51 I C 0.217 176.060 176.117 -0.458 0.000 1.077 51 I CA -0.881 60.258 61.300 -0.267 0.000 1.051 51 I CB 2.665 40.434 38.000 -0.385 0.000 1.234 51 I HN 0.014 nan 8.210 nan 0.000 0.425 52 E N 5.317 125.300 120.200 -0.361 0.000 2.179 52 E HA 0.363 4.713 4.350 0.000 0.000 0.275 52 E C -1.812 174.622 176.600 -0.277 0.000 0.945 52 E CA -0.796 55.414 56.400 -0.316 0.000 0.792 52 E CB 1.483 31.119 29.700 -0.107 0.000 1.125 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.902 123.247 121.300 0.074 0.000 2.331 53 W HA 0.211 4.871 4.660 0.000 0.000 0.306 53 W C 0.340 176.899 176.519 0.066 0.000 1.162 53 W CA -0.656 56.738 57.345 0.082 0.000 1.232 53 W CB 1.125 30.598 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.220 123.634 120.200 0.357 0.000 2.490 54 E HA 0.124 4.474 4.350 0.000 0.000 0.232 54 E C 0.099 176.826 176.600 0.212 0.000 1.091 54 E CA -0.326 56.207 56.400 0.222 0.000 1.050 54 E CB 0.172 29.971 29.700 0.166 0.000 1.342 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 S N 1.654 117.470 115.700 0.193 0.000 2.549 55 S HA 0.156 4.626 4.470 0.000 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.511 57.787 58.200 0.164 0.000 1.062 55 S CB 0.091 63.338 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.436 120.803 119.300 0.113 0.000 3.080 56 C HA 0.832 5.292 4.460 0.000 0.000 0.307 56 C C -0.854 174.180 174.990 0.074 0.000 1.311 56 C CA -1.030 58.040 59.018 0.087 0.000 1.533 56 C CB 0.909 28.703 27.740 0.090 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 0.065 0.000 2.344 57 D HA 0.518 5.158 4.640 0.000 0.000 0.239 57 D C 0.605 176.938 176.300 0.056 0.000 1.064 57 D CA -0.614 53.418 54.000 0.054 0.000 0.829 57 D CB 1.759 42.587 40.800 0.047 0.000 1.129 57 D HN 0.681 nan 8.370 nan 0.000 0.506 58 V N 1.063 121.007 119.914 0.050 0.000 3.514 58 V HA 0.269 4.389 4.120 0.000 0.000 0.301 58 V C 0.744 176.857 176.094 0.032 0.000 1.346 58 V CA -0.572 61.757 62.300 0.048 0.000 1.156 58 V CB -0.650 31.203 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 0.201 4.671 4.470 0.000 0.000 0.298 59 S C -2.043 172.585 174.600 0.047 0.000 1.255 59 S CA 0.017 58.245 58.200 0.046 0.000 1.083 59 S CB 0.310 63.542 63.200 0.053 0.000 0.837 59 S HN 0.472 nan 8.310 nan 0.000 0.499 60 P HA 0.317 nan 4.420 nan 0.000 0.279 60 P C -0.131 177.205 177.300 0.061 0.000 1.239 60 P CA -0.421 62.666 63.100 -0.021 0.000 0.789 60 P CB 0.474 32.096 31.700 -0.130 0.000 0.933 61 I N 1.114 121.682 120.570 -0.002 0.000 3.562 61 I HA 0.307 4.477 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 -0.352 61.012 61.300 0.107 0.000 0.887 61 I CB 0.291 38.319 38.000 0.047 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.955 120.905 119.950 -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 57.540 58.000 -0.002 0.000 1.097 62 F CB 0.971 39.968 39.000 -0.004 0.000 1.488 62 F HN -0.055 nan 8.300 nan 0.000 0.562 63 V N 3.034 122.990 119.914 0.070 0.000 2.434 63 V HA -0.046 4.074 4.120 0.000 0.000 0.281 63 V C 0.440 176.555 176.094 0.035 0.000 1.005 63 V CA 0.420 62.745 62.300 0.042 0.000 1.089 63 V CB -0.419 31.407 31.823 0.005 0.000 0.978 63 V HN 0.755 nan 8.190 nan 0.000 0.474 64 N N 4.457 123.185 118.700 0.046 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 0.052 0.000 1.076 64 N CA 1.121 54.193 53.050 0.035 0.000 0.688 64 N CB -1.313 37.184 38.487 0.016 0.000 0.957 64 N HN 1.282 nan 8.380 nan 0.000 0.551 65 G N -0.555 108.301 108.800 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 0.213 175.215 174.900 0.170 0.000 1.025 65 G CA 0.841 46.016 45.100 0.125 0.000 0.638 65 G HN 0.587 nan 8.290 nan 0.000 0.544 66 L N 3.111 124.379 121.223 0.075 0.000 2.313 66 L HA 0.570 4.910 4.340 0.000 0.000 0.282 66 L C 1.014 177.807 176.870 -0.129 0.000 1.092 66 L CA 0.780 55.624 54.840 0.007 0.000 0.831 66 L CB 0.284 42.337 42.059 -0.010 0.000 1.159 66 L HN 0.491 nan 8.230 nan 0.000 0.442 67 T N 2.632 117.008 114.554 -0.297 0.000 2.829 67 T HA 0.215 4.565 4.350 0.000 0.000 0.293 67 T C 0.332 174.807 174.700 -0.375 0.000 0.970 67 T CA -0.227 61.471 62.100 -0.670 0.000 1.168 67 T CB -0.029 68.355 68.868 -0.806 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.235 118.590 114.554 -0.332 0.000 2.949 68 T HA 0.611 4.962 4.350 0.000 0.000 0.287 68 T C -0.194 174.400 174.700 -0.175 0.000 1.034 68 T CA -0.737 61.243 62.100 -0.200 0.000 1.018 68 T CB 1.228 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 1.669 122.156 120.570 -0.139 0.000 2.377 69 I HA 0.525 4.696 4.170 0.000 0.000 0.293 69 I C -2.733 173.356 176.117 -0.046 0.000 0.987 69 I CA -2.462 58.784 61.300 -0.089 0.000 1.185 69 I CB 1.129 39.074 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.002 nan 4.420 nan 0.000 0.264 70 P C -0.244 177.074 177.300 0.030 0.000 1.173 70 P CA 0.377 63.489 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 3.875 124.293 120.400 0.029 0.000 2.097 71 D HA -0.118 4.522 4.640 0.000 0.000 0.195 71 D C -0.635 175.701 176.300 0.060 0.000 0.989 71 D CA 1.711 55.735 54.000 0.039 0.000 0.827 71 D CB -1.612 39.206 40.800 0.031 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.456 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 1.092 178.443 177.300 0.085 0.000 1.165 72 P CA 2.483 65.621 63.100 0.065 0.000 0.922 72 P CB -0.126 31.608 31.700 0.057 0.000 0.794 73 A N -1.279 121.599 122.820 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 -1.540 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 0.505 120.539 119.914 0.199 0.000 2.237 74 V HA -0.296 3.824 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 2.112 64.573 62.300 0.268 0.000 1.007 74 V CB -0.900 30.983 31.823 0.099 0.000 0.638 74 V HN 0.593 nan 8.190 nan 0.000 0.445 75 Q N 0.070 119.956 119.800 0.143 0.000 2.077 75 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 75 Q C 2.516 178.585 176.000 0.115 0.000 0.989 75 Q CA 2.257 58.129 55.803 0.115 0.000 0.853 75 Q CB -1.108 27.680 28.738 0.083 0.000 0.907 75 Q HN 0.645 nan 8.270 nan 0.000 0.418 76 S N 0.527 116.293 115.700 0.110 0.000 2.353 76 S HA -0.134 4.336 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 1.133 59.391 58.200 0.096 0.000 1.025 76 S CB -0.208 63.049 63.200 0.095 0.000 0.902 76 S HN 0.370 nan 8.310 nan 0.000 0.440 77 I N 0.985 121.593 120.570 0.063 0.000 2.439 77 I HA -0.092 4.079 4.170 0.000 0.000 0.251 77 I C 2.390 178.487 176.117 -0.033 0.000 1.139 77 I CA 1.346 62.601 61.300 -0.075 0.000 1.438 77 I CB -0.634 37.142 38.000 -0.372 0.000 1.085 77 I HN 0.381 nan 8.210 nan 0.000 0.427 78 T N 0.427 115.052 114.554 0.118 0.000 2.904 78 T HA -0.150 4.200 4.350 0.000 0.000 0.267 78 T C 1.806 176.575 174.700 0.115 0.000 1.059 78 T CA 0.903 63.096 62.100 0.155 0.000 1.137 78 T CB -0.053 68.939 68.868 0.207 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.782 122.245 120.400 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 0.953 57.298 56.287 0.097 0.000 0.981 79 K CB -0.266 32.286 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 -0.057 4.683 4.740 0.000 0.000 0.265 80 N C 0.390 176.004 175.510 0.174 0.000 1.239 80 N CA 0.325 53.475 53.050 0.167 0.000 0.909 80 N CB 0.568 39.148 38.487 0.156 0.000 1.066 80 N HN 0.293 nan 8.380 nan 0.000 0.474 81 L N 1.370 122.763 121.223 0.283 0.000 2.693 81 L HA 0.105 4.446 4.340 0.000 0.000 0.242 81 L C -0.009 176.990 176.870 0.215 0.000 1.157 81 L CA 0.090 55.091 54.840 0.269 0.000 0.929 81 L CB -0.150 42.121 42.059 0.353 0.000 1.103 81 L HN 0.259 nan 8.230 nan 0.000 0.430 82 V N -0.871 119.119 119.914 0.126 0.000 3.048 82 V HA 0.780 4.900 4.120 0.000 0.000 0.303 82 V C -0.877 175.236 176.094 0.031 0.000 1.214 82 V CA -0.671 61.669 62.300 0.066 0.000 0.984 82 V CB 2.247 34.062 31.823 -0.013 0.000 1.054 82 V HN 0.097 nan 8.190 nan 0.000 0.430 83 A N 3.135 125.964 122.820 0.014 0.000 2.587 83 A HA 0.960 5.281 4.320 0.000 0.000 0.293 83 A C -1.902 175.655 177.584 -0.045 0.000 1.087 83 A CA -0.555 51.460 52.037 -0.036 0.000 0.692 83 A CB 1.952 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 4.847 4.340 0.000 0.000 0.258 84 L C -0.179 176.330 176.870 -0.602 0.000 1.025 84 L CA -0.217 54.399 54.840 -0.374 0.000 0.901 84 L CB 0.726 42.465 42.059 -0.534 0.000 1.210 84 L HN 0.709 nan 8.230 nan 0.000 0.457 85 K N 2.646 122.828 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.165 4.320 0.000 0.000 0.272 85 K C 0.213 176.647 176.600 -0.276 0.000 1.001 85 K CA -0.455 55.643 56.287 -0.315 0.000 0.915 85 K CB 1.622 34.012 32.500 -0.184 0.000 1.047 85 K HN 0.457 nan 8.250 nan 0.000 0.458 86 G N 1.903 110.576 108.800 -0.212 0.000 2.543 86 G HA2 0.427 4.387 3.960 0.000 0.000 0.267 86 G HA3 0.427 4.387 3.960 0.000 0.000 0.267 86 G C -2.539 172.299 174.900 -0.103 0.000 1.406 86 G CA -1.507 43.514 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.469 nan 4.420 nan 0.000 0.284 87 P C -1.049 176.240 177.300 -0.018 0.000 1.253 87 P CA -0.373 62.699 63.100 -0.047 0.000 0.800 87 P CB 1.338 33.055 31.700 0.028 0.000 0.961 88 L N 0.079 121.289 121.223 -0.022 0.000 2.350 88 L HA 0.910 5.250 4.340 0.000 0.000 0.260 88 L C 0.327 177.195 176.870 -0.004 0.000 1.015 88 L CA -1.547 53.288 54.840 -0.008 0.000 0.821 88 L CB 0.100 42.154 42.059 -0.009 0.000 1.370 88 L HN 0.313 nan 8.230 nan 0.000 0.416 89 A N -0.286 122.537 122.820 0.004 0.000 2.311 89 A HA 0.644 4.964 4.320 0.000 0.000 0.272 89 A C 0.227 177.813 177.584 0.004 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 2.153 116.712 114.554 0.007 0.000 3.332 90 T HA 0.459 4.809 4.350 0.000 0.000 0.385 90 T C -2.022 172.693 174.700 0.025 0.000 1.695 90 T CA -0.567 61.538 62.100 0.008 0.000 1.397 90 T CB -0.196 68.671 68.868 -0.002 0.000 1.100 90 T HN 0.561 nan 8.240 nan 0.000 0.669 97 R N 1.366 121.831 120.500 -0.058 0.000 3.076 97 R HA -0.058 4.282 4.340 0.000 0.000 0.293 97 R C -1.373 174.873 176.300 -0.090 0.000 0.724 97 R CA 0.605 56.658 56.100 -0.078 0.000 0.919 97 R CB -1.150 29.111 30.300 -0.064 0.000 1.493 97 R HN 0.340 nan 8.270 nan 0.000 0.391 98 S N 3.184 118.831 115.700 -0.090 0.000 4.039 98 S HA -0.185 4.285 4.470 0.000 0.000 0.484 98 S C 1.403 175.960 174.600 -0.072 0.000 1.094 98 S CA 0.738 58.892 58.200 -0.076 0.000 0.867 98 S CB 0.130 63.285 63.200 -0.076 0.000 0.695 98 S HN 0.597 nan 8.310 nan 0.000 0.468 99 L N 5.738 126.926 121.223 -0.059 0.000 2.046 99 L HA -0.045 4.295 4.340 0.000 0.000 0.208 99 L C 1.909 178.748 176.870 -0.052 0.000 1.077 99 L CA 2.263 57.068 54.840 -0.058 0.000 0.747 99 L CB -0.885 41.153 42.059 -0.035 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.691 117.980 118.700 -0.048 0.000 2.309 100 N HA -0.147 4.593 4.740 0.000 0.000 0.182 100 N C 1.731 177.215 175.510 -0.044 0.000 1.018 100 N CA 1.123 54.146 53.050 -0.045 0.000 0.876 100 N CB -0.363 38.093 38.487 -0.051 0.000 0.972 100 N HN 0.343 nan 8.380 nan 0.000 0.434 101 L N 0.857 122.049 121.223 -0.051 0.000 2.068 101 L HA -0.043 4.297 4.340 0.000 0.000 0.204 101 L C 1.329 178.166 176.870 -0.056 0.000 1.076 101 L CA 1.702 56.514 54.840 -0.047 0.000 0.753 101 L CB -1.355 40.672 42.059 -0.052 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.658 112.850 114.554 -0.076 0.000 3.113 102 T HA -0.108 4.242 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 0.375 62.414 62.100 -0.102 0.000 1.090 102 T CB -0.233 68.556 68.868 -0.132 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.029 122.216 121.223 -0.059 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 1.279 56.122 54.840 0.005 0.000 0.767 103 L CB -0.491 41.595 42.059 0.044 0.000 0.917 103 L HN 0.135 nan 8.230 nan 0.000 0.441 104 R N -0.913 119.592 120.500 0.008 0.000 2.090 104 R HA -0.079 4.261 4.340 0.000 0.000 0.228 104 R C 2.144 178.450 176.300 0.009 0.000 1.110 104 R CA 0.900 57.011 56.100 0.018 0.000 0.973 104 R CB -0.173 30.119 30.300 -0.014 0.000 0.869 104 R HN 0.260 nan 8.270 nan 0.000 0.440 105 K N 0.179 120.558 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.247 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 57.983 56.287 -0.044 0.000 0.942 105 K CB 0.058 32.526 32.500 -0.053 0.000 0.724 105 K HN 0.275 nan 8.250 nan 0.000 0.446 106 T N -2.510 111.919 114.554 -0.209 0.000 3.100 106 T HA 0.042 4.392 4.350 0.000 0.000 0.253 106 T C 1.155 175.547 174.700 -0.513 0.000 1.118 106 T CA 0.389 62.252 62.100 -0.394 0.000 1.058 106 T CB -0.053 68.459 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.816 120.764 119.950 -0.004 0.000 2.729 107 F HA 0.473 5.000 4.527 0.000 0.000 0.315 107 F C 1.671 177.484 175.800 0.021 0.000 1.102 107 F CA -0.553 57.449 58.000 0.003 0.000 1.204 107 F CB 0.721 39.705 39.000 -0.025 0.000 1.052 107 F HN 0.285 nan 8.300 nan 0.000 0.551 108 G N 2.210 111.112 108.800 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 0.027 175.027 174.900 0.167 0.000 1.036 108 G CA -0.155 45.056 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.488 120.770 121.223 0.059 0.000 2.367 109 L HA 0.564 4.905 4.340 0.000 0.000 0.275 109 L C 1.415 178.242 176.870 -0.072 0.000 1.129 109 L CA -0.403 54.361 54.840 -0.128 0.000 0.839 109 L CB 0.367 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 0.314 120.174 119.950 -0.151 0.000 2.915 110 F HA 0.655 5.182 4.527 0.000 0.000 0.347 110 F C 0.194 175.888 175.800 -0.178 0.000 1.104 110 F CA -0.767 57.151 58.000 -0.136 0.000 1.126 110 F CB 0.151 39.084 39.000 -0.113 0.000 1.145 110 F HN 0.260 nan 8.300 nan 0.000 0.541 111 A N 1.304 123.833 122.820 -0.486 0.000 2.375 111 A HA 0.601 4.921 4.320 0.000 0.000 0.295 111 A C -1.526 175.801 177.584 -0.430 0.000 1.066 111 A CA -0.563 51.248 52.037 -0.377 0.000 0.722 111 A CB 0.596 19.283 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.472 120.002 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.218 4.740 0.000 0.000 0.264 112 N C -0.867 174.487 175.510 -0.261 0.000 1.031 112 N CA 0.037 52.925 53.050 -0.269 0.000 0.951 112 N CB 1.196 39.570 38.487 -0.188 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.796 124.535 119.914 -0.291 0.000 2.350 113 V HA 0.512 4.632 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 -0.260 0.000 0.860 113 V CB 0.883 32.509 31.823 -0.328 0.000 0.990 113 V HN 0.488 nan 8.190 nan 0.000 0.453 114 R N 5.352 125.775 120.500 -0.128 0.000 2.468 114 R HA 0.472 4.812 4.340 0.000 0.000 0.302 114 R C -3.018 173.258 176.300 -0.040 0.000 1.041 114 R CA -1.697 54.357 56.100 -0.076 0.000 0.899 114 R CB 2.696 32.950 30.300 -0.078 0.000 1.167 114 R HN 0.428 nan 8.270 nan 0.000 0.483 115 P HA 0.464 nan 4.420 nan 0.000 0.296 115 P C -1.369 175.947 177.300 0.027 0.000 1.301 115 P CA -0.782 62.338 63.100 0.034 0.000 0.862 115 P CB 1.921 33.667 31.700 0.076 0.000 1.046 116 A N 2.406 125.244 122.820 0.029 0.000 2.457 116 A HA 0.582 4.902 4.320 0.000 0.000 0.283 116 A C -0.612 177.000 177.584 0.047 0.000 1.166 116 A CA -0.569 51.486 52.037 0.030 0.000 0.740 116 A CB 0.685 19.689 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.701 122.138 120.400 0.062 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 1.590 34.135 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 0.093 0.000 2.558 118 S HA 0.050 4.521 4.470 0.000 0.000 0.291 118 S C 0.156 174.830 174.600 0.122 0.000 1.306 118 S CA -0.200 58.068 58.200 0.113 0.000 1.056 118 S CB 0.169 63.428 63.200 0.098 0.000 0.836 118 S HN 0.335 nan 8.310 nan 0.000 0.504 119 I N 2.940 123.609 120.570 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 60.703 61.300 0.167 0.000 1.225 119 I CB 1.158 39.274 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.206 124.482 120.200 0.127 0.000 2.415 120 E HA 0.204 4.554 4.350 0.000 0.000 0.260 120 E C 1.022 177.702 176.600 0.133 0.000 1.016 120 E CA 0.570 57.035 56.400 0.108 0.000 0.924 120 E CB 0.567 30.317 29.700 0.084 0.000 0.961 120 E HN 0.894 nan 8.360 nan 0.000 0.459 121 G N 3.572 112.445 108.800 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 0.211 0.000 0.982 121 G CA 0.111 45.289 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.100 121.074 119.950 0.040 0.000 2.500 122 F HA 0.746 5.273 4.527 0.000 0.000 0.349 122 F C -0.143 175.677 175.800 0.033 0.000 1.127 122 F CA -2.039 55.981 58.000 0.035 0.000 0.998 122 F CB 1.499 40.521 39.000 0.036 0.000 1.237 122 F HN -0.083 nan 8.300 nan 0.000 0.439 123 K N 4.114 124.244 120.400 -0.451 0.000 2.285 123 K HA 0.392 4.712 4.320 0.000 0.000 0.286 123 K C -0.024 176.239 176.600 -0.562 0.000 1.072 123 K CA -0.037 56.028 56.287 -0.371 0.000 0.913 123 K CB 0.539 32.917 32.500 -0.203 0.000 1.067 123 K HN 0.742 nan 8.250 nan 0.000 0.479 124 T N -0.672 113.666 114.554 -0.359 0.000 2.927 124 T HA 0.279 4.629 4.350 0.000 0.000 0.286 124 T C 0.992 175.622 174.700 -0.117 0.000 1.040 124 T CA -0.619 61.343 62.100 -0.230 0.000 1.010 124 T CB 1.227 70.041 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.263 114.235 114.554 -0.094 0.000 2.867 125 T HA 0.045 4.395 4.350 0.000 0.000 0.268 125 T C -0.004 174.503 174.700 -0.321 0.000 1.057 125 T CA 1.295 63.260 62.100 -0.225 0.000 1.136 125 T CB -0.584 68.097 68.868 -0.313 0.000 0.874 125 T HN 0.602 nan 8.240 nan 0.000 0.466 126 Y N 1.440 121.726 120.300 -0.023 0.000 2.361 126 Y HA 0.492 5.042 4.550 0.000 0.000 0.332 126 Y C 0.624 176.523 175.900 -0.002 0.000 1.101 126 Y CA -1.097 57.000 58.100 -0.005 0.000 1.137 126 Y CB 1.030 39.495 38.460 0.008 0.000 1.207 126 Y HN 0.047 nan 8.280 nan 0.000 0.463 127 E N 0.597 120.884 120.200 0.145 0.000 2.299 127 E HA 0.309 4.659 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 -1.122 55.330 56.400 0.086 0.000 0.789 127 E CB 1.685 31.408 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 -0.311 175.247 175.510 0.080 0.000 1.119 128 N CA 0.502 53.594 53.050 0.069 0.000 0.717 128 N CB -1.126 37.397 38.487 0.059 0.000 1.071 128 N HN 0.264 nan 8.380 nan 0.000 0.555 129 V N 0.374 120.341 119.914 0.089 0.000 2.405 129 V HA 0.309 4.429 4.120 0.000 0.000 0.264 129 V C -0.239 175.899 176.094 0.073 0.000 1.048 129 V CA 0.024 62.373 62.300 0.081 0.000 0.966 129 V CB 1.380 33.245 31.823 0.071 0.000 1.015 129 V HN 0.187 nan 8.190 nan 0.000 0.477 130 D N 6.366 126.811 120.400 0.075 0.000 2.421 130 D HA 0.425 5.065 4.640 0.000 0.000 0.254 130 D C -0.993 175.355 176.300 0.079 0.000 1.238 130 D CA -0.174 53.871 54.000 0.074 0.000 0.919 130 D CB 1.068 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 2.251 123.512 121.223 0.063 0.000 2.362 131 L HA 0.691 5.031 4.340 0.000 0.000 0.271 131 L C -0.577 176.324 176.870 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 44.583 42.059 0.004 0.000 1.298 131 L HN 0.030 nan 8.230 nan 0.000 0.420 132 V N 3.787 123.735 119.914 0.056 0.000 2.577 132 V HA 0.522 4.642 4.120 0.000 0.000 0.303 132 V C -0.803 175.296 176.094 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 5.752 126.954 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.063 4.340 0.000 0.000 0.270 133 L C -1.619 175.198 176.870 -0.089 0.000 0.972 133 L CA -0.499 54.307 54.840 -0.056 0.000 0.831 133 L CB 1.849 43.869 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.859 125.386 120.570 -0.073 0.000 2.377 134 I HA 0.500 4.670 4.170 0.000 0.000 0.293 134 I C -0.142 175.949 176.117 -0.043 0.000 0.987 134 I CA -0.055 61.196 61.300 -0.082 0.000 1.185 134 I CB 1.589 39.568 38.000 -0.035 0.000 1.341 134 I HN 0.544 nan 8.210 nan 0.000 0.455 135 R N 5.142 125.597 120.500 -0.075 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 -0.068 0.000 0.871 135 R CB 1.368 31.603 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.796 122.983 120.200 -0.022 0.000 2.351 136 E HA -0.031 4.319 4.350 0.000 0.000 0.266 136 E C -0.765 175.791 176.600 -0.073 0.000 1.031 136 E CA 0.267 56.670 56.400 0.005 0.000 0.911 136 E CB 0.755 30.474 29.700 0.031 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.770 121.452 118.700 -0.030 0.000 2.416 137 N HA 0.140 4.880 4.740 0.000 0.000 0.267 137 N C -0.213 175.294 175.510 -0.004 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 -0.076 0.000 1.238 137 N HN 0.263 nan 8.380 nan 0.000 0.508 138 T N -1.088 113.471 114.554 0.008 0.000 3.221 138 T HA 0.136 4.486 4.350 0.000 0.000 0.250 138 T C 0.671 175.379 174.700 0.013 0.000 0.988 138 T CA 0.404 62.523 62.100 0.032 0.000 1.163 138 T CB 1.055 69.956 68.868 0.055 0.000 1.098 138 T HN 0.410 nan 8.240 nan 0.000 0.422 139 E N -0.177 120.017 120.200 -0.010 0.000 3.530 139 E HA 0.640 4.990 4.350 0.000 0.000 0.175 139 E C 0.835 177.397 176.600 -0.064 0.000 0.861 139 E CA -0.541 55.849 56.400 -0.016 0.000 1.136 139 E CB -0.064 29.632 29.700 -0.007 0.000 1.859 139 E HN 0.316 nan 8.360 nan 0.000 0.369 140 G N 0.639 109.393 108.800 -0.076 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 0.441 175.290 174.900 -0.085 0.000 1.269 140 G CA 0.535 45.551 45.100 -0.140 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.444 119.684 120.200 -0.120 0.000 2.273 141 E HA -0.064 4.286 4.350 0.000 0.000 0.198 141 E C 1.390 178.162 176.600 0.286 0.000 1.002 141 E CA 1.772 58.201 56.400 0.049 0.000 0.828 141 E CB -0.148 29.582 29.700 0.049 0.000 0.747 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 Y N 0.113 120.346 120.300 -0.112 0.000 2.746 142 Y HA 0.284 4.834 4.550 0.000 0.000 0.312 142 Y C 0.252 176.106 175.900 -0.077 0.000 1.117 142 Y CA -1.230 56.815 58.100 -0.093 0.000 1.324 142 Y CB -0.902 37.502 38.460 -0.093 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.672 114.069 115.700 0.067 0.000 2.610 143 S HA 0.433 4.903 4.470 0.000 0.000 0.273 143 S C 1.527 176.114 174.600 -0.023 0.000 1.274 143 S CA -0.214 57.993 58.200 0.012 0.000 1.023 143 S CB 1.778 64.975 63.200 -0.006 0.000 0.962 143 S HN 0.448 nan 8.310 nan 0.000 0.523 144 G N 0.560 109.338 108.800 -0.037 0.000 2.708 144 G HA2 0.092 4.053 3.960 0.000 0.000 0.210 144 G HA3 0.092 4.053 3.960 0.000 0.000 0.210 144 G C 0.323 175.170 174.900 -0.089 0.000 1.141 144 G CA -0.148 44.917 45.100 -0.059 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.958 122.466 120.570 -0.103 0.000 2.329 145 I HA 0.246 4.416 4.170 0.000 0.000 0.295 145 I C -0.023 175.946 176.117 -0.246 0.000 1.109 145 I CA -0.098 61.092 61.300 -0.183 0.000 1.297 145 I CB 0.187 38.096 38.000 -0.151 0.000 1.433 145 I HN 0.320 nan 8.210 nan 0.000 0.509 146 E N 5.397 125.411 120.200 -0.310 0.000 2.383 146 E HA 0.593 4.943 4.350 0.000 0.000 0.275 146 E C -1.299 175.129 176.600 -0.287 0.000 0.918 146 E CA -1.052 55.181 56.400 -0.279 0.000 0.764 146 E CB 2.293 31.918 29.700 -0.124 0.000 1.252 146 E HN 0.347 nan 8.360 nan 0.000 0.449 147 H N 0.844 119.909 119.070 -0.008 0.000 2.806 147 H HA 0.440 4.996 4.556 0.000 0.000 0.367 147 H C -0.819 174.506 175.328 -0.005 0.000 1.136 147 H CA -0.890 55.155 56.048 -0.005 0.000 1.178 147 H CB 1.726 31.486 29.762 -0.003 0.000 1.718 147 H HN 0.475 nan 8.280 nan 0.000 0.540 148 I N 3.411 124.062 120.570 0.134 0.000 2.282 148 I HA 0.005 4.175 4.170 0.000 0.000 0.290 148 I C 1.764 177.905 176.117 0.040 0.000 1.090 148 I CA -0.368 60.971 61.300 0.065 0.000 1.231 148 I CB 1.001 39.025 38.000 0.041 0.000 1.434 148 I HN 0.422 nan 8.210 nan 0.000 0.487 149 V N 4.678 124.613 119.914 0.036 0.000 2.809 149 V HA -0.009 4.111 4.120 0.000 0.000 0.256 149 V C 0.651 176.743 176.094 -0.003 0.000 1.080 149 V CA 0.950 63.253 62.300 0.005 0.000 1.102 149 V CB -0.591 31.239 31.823 0.010 0.000 0.705 149 V HN 0.924 nan 8.190 nan 0.000 0.475 150 C N -5.981 113.322 119.300 0.005 0.000 3.176 150 C HA 0.528 4.988 4.460 0.000 0.000 0.343 150 C C -1.625 173.368 174.990 0.004 0.000 1.332 150 C CA -0.328 58.691 59.018 0.001 0.000 1.200 150 C CB 0.424 28.163 27.740 -0.002 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 1.105 178.407 177.300 0.004 0.000 0.967 151 P CA 3.404 66.505 63.100 0.003 0.000 1.038 151 P CB -0.302 31.399 31.700 0.002 0.000 0.731 152 G N -2.135 106.668 108.800 0.004 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 -0.696 174.208 174.900 0.006 0.000 1.152 152 G CA 0.001 45.103 45.100 0.004 0.000 0.921 152 G HN 0.208 nan 8.290 nan 0.000 0.544 153 V N 0.522 120.441 119.914 0.009 0.000 2.525 153 V HA 0.505 4.625 4.120 0.000 0.000 0.299 153 V C -0.617 175.489 176.094 0.020 0.000 1.034 153 V CA -0.720 61.587 62.300 0.012 0.000 0.863 153 V CB 2.003 33.833 31.823 0.012 0.000 0.999 153 V HN -0.021 nan 8.190 nan 0.000 0.423 154 V N 4.326 124.252 119.914 0.020 0.000 2.769 154 V HA 0.543 4.663 4.120 0.000 0.000 0.312 154 V C -0.551 175.561 176.094 0.030 0.000 1.061 154 V CA -0.602 61.714 62.300 0.027 0.000 0.931 154 V CB 2.210 34.041 31.823 0.012 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.573 121.401 119.800 0.046 0.000 2.325 155 Q HA 0.531 4.871 4.340 0.000 0.000 0.270 155 Q C -1.071 174.926 176.000 -0.005 0.000 1.020 155 Q CA -0.315 55.510 55.803 0.037 0.000 0.785 155 Q CB 2.197 30.986 28.738 0.085 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.150 118.838 115.700 -0.020 0.000 2.462 156 S HA 0.519 4.990 4.470 0.000 0.000 0.294 156 S C -0.254 174.323 174.600 -0.040 0.000 1.144 156 S CA -0.516 57.656 58.200 -0.047 0.000 1.088 156 S CB 0.613 63.789 63.200 -0.041 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.131 123.664 120.570 -0.061 0.000 2.339 157 I HA 0.328 4.498 4.170 0.000 0.000 0.290 157 I C 0.186 176.284 176.117 -0.032 0.000 0.994 157 I CA -0.546 60.730 61.300 -0.040 0.000 1.191 157 I CB 1.241 39.212 38.000 -0.048 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.906 127.292 120.400 -0.023 0.000 2.276 158 K HA 0.408 4.728 4.320 0.000 0.000 0.285 158 K C -1.311 175.275 176.600 -0.023 0.000 1.062 158 K CA -0.601 55.667 56.287 -0.031 0.000 0.918 158 K CB 1.031 33.503 32.500 -0.046 0.000 1.055 158 K HN 0.389 nan 8.250 nan 0.000 0.477 159 L N 6.807 128.016 121.223 -0.025 0.000 2.313 159 L HA 0.509 4.850 4.340 0.000 0.000 0.283 159 L C -1.258 175.607 176.870 -0.009 0.000 1.013 159 L CA -0.450 54.385 54.840 -0.010 0.000 0.816 159 L CB 1.129 43.184 42.059 -0.006 0.000 1.236 159 L HN 0.668 nan 8.230 nan 0.000 0.419 160 I N 4.481 125.058 120.570 0.013 0.000 2.512 160 I HA 0.393 4.563 4.170 0.000 0.000 0.287 160 I C -0.461 175.688 176.117 0.054 0.000 1.069 160 I CA -0.381 60.943 61.300 0.040 0.000 1.056 160 I CB 2.339 40.371 38.000 0.054 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.916 116.506 114.554 0.060 0.000 2.924 161 T HA 0.422 4.772 4.350 0.000 0.000 0.291 161 T C 0.866 175.596 174.700 0.050 0.000 1.045 161 T CA -0.851 61.276 62.100 0.045 0.000 1.015 161 T CB 2.230 71.114 68.868 0.026 0.000 1.103 161 T HN 0.770 nan 8.240 nan 0.000 0.496 162 R N 0.789 121.307 120.500 0.031 0.000 2.090 162 R HA -0.052 4.288 4.340 0.000 0.000 0.228 162 R C 0.957 177.259 176.300 0.003 0.000 1.110 162 R CA 1.426 57.537 56.100 0.018 0.000 0.973 162 R CB -0.710 29.598 30.300 0.012 0.000 0.869 162 R HN 0.586 nan 8.270 nan 0.000 0.440 163 D N 1.215 121.615 120.400 0.000 0.000 2.104 163 D HA -0.122 4.518 4.640 0.000 0.000 0.194 163 D C 1.919 178.195 176.300 -0.040 0.000 0.994 163 D CA 2.072 56.062 54.000 -0.015 0.000 0.830 163 D CB -0.248 40.544 40.800 -0.012 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 A N -0.123 122.681 122.820 -0.026 0.000 1.929 164 A HA -0.082 4.238 4.320 0.000 0.000 0.216 164 A C 2.392 179.964 177.584 -0.020 0.000 1.176 164 A CA 1.548 53.557 52.037 -0.046 0.000 0.628 164 A CB -0.421 18.579 19.000 -0.000 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.795 114.923 115.700 0.029 0.000 2.345 165 S HA -0.148 4.323 4.470 0.000 0.000 0.220 165 S C 1.941 176.486 174.600 -0.091 0.000 1.031 165 S CA 1.306 59.516 58.200 0.017 0.000 0.996 165 S CB -0.285 62.922 63.200 0.011 0.000 0.882 165 S HN 0.726 nan 8.310 nan 0.000 0.445 166 E N 1.416 121.578 120.200 -0.063 0.000 2.086 166 E HA -0.290 4.060 4.350 0.000 0.000 0.205 166 E C 2.183 178.778 176.600 -0.008 0.000 1.027 166 E CA 1.656 58.039 56.400 -0.029 0.000 0.830 166 E CB -0.162 29.535 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.026 120.434 120.500 -0.066 0.000 2.236 167 R HA -0.038 4.302 4.340 0.000 0.000 0.208 167 R C 1.853 178.152 176.300 -0.001 0.000 1.036 167 R CA 1.127 57.167 56.100 -0.100 0.000 1.001 167 R CB 0.038 30.113 30.300 -0.375 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.288 121.217 119.914 0.025 0.000 2.331 168 V HA -0.097 4.023 4.120 0.000 0.000 0.242 168 V C 2.466 178.631 176.094 0.118 0.000 1.034 168 V CA 1.117 63.515 62.300 0.163 0.000 1.027 168 V CB -0.406 31.516 31.823 0.165 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.213 120.354 120.570 -0.005 0.000 2.264 169 I HA -0.258 3.912 4.170 0.000 0.000 0.248 169 I C 2.890 179.030 176.117 0.038 0.000 1.111 169 I CA 1.585 62.835 61.300 -0.083 0.000 1.382 169 I CB -0.427 37.468 38.000 -0.175 0.000 1.060 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.007 120.593 120.500 0.144 0.000 2.075 170 R HA -0.232 4.108 4.340 0.000 0.000 0.230 170 R C 2.426 178.810 176.300 0.140 0.000 1.140 170 R CA 2.064 58.276 56.100 0.185 0.000 0.928 170 R CB -0.882 29.561 30.300 0.238 0.000 0.834 170 R HN 0.320 nan 8.270 nan 0.000 0.429 171 Y N 1.251 121.616 120.300 0.109 0.000 2.283 171 Y HA -0.323 4.227 4.550 0.000 0.000 0.285 171 Y C 2.147 178.092 175.900 0.074 0.000 1.176 171 Y CA 1.536 59.709 58.100 0.122 0.000 1.229 171 Y CB -0.137 38.410 38.460 0.145 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.489 122.404 122.820 0.122 0.000 1.872 172 A HA -0.113 4.207 4.320 0.000 0.000 0.214 172 A C 2.058 179.568 177.584 -0.123 0.000 1.187 172 A CA 1.387 53.416 52.037 -0.015 0.000 0.614 172 A CB -1.318 17.607 19.000 -0.126 0.000 0.826 172 A HN 0.515 nan 8.150 nan 0.000 0.442 173 F N 0.373 120.191 119.950 -0.219 0.000 2.095 173 F HA -0.203 4.324 4.527 0.000 0.000 0.298 173 F C 2.574 178.172 175.800 -0.335 0.000 1.104 173 F CA 1.860 59.621 58.000 -0.399 0.000 1.232 173 F CB -0.136 38.259 39.000 -1.008 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.395 118.726 120.200 -0.131 0.000 2.152 174 E HA -0.229 4.121 4.350 0.000 0.000 0.192 174 E C 1.746 178.286 176.600 -0.100 0.000 0.983 174 E CA 1.002 57.356 56.400 -0.075 0.000 0.818 174 E CB -0.243 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 0.985 121.112 120.300 -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 1.079 59.024 58.100 -0.257 0.000 1.159 175 Y CB -0.141 38.141 38.460 -0.296 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.985 123.866 122.820 0.103 0.000 1.908 176 A HA -0.253 4.067 4.320 0.000 0.000 0.218 176 A C 2.359 179.943 177.584 -0.001 0.000 1.181 176 A CA 2.003 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 -0.236 120.265 120.500 0.002 0.000 2.081 177 R HA -0.061 4.279 4.340 0.000 0.000 0.235 177 R C 2.099 178.367 176.300 -0.055 0.000 1.131 177 R CA 1.497 57.599 56.100 0.003 0.000 0.960 177 R CB -0.453 29.875 30.300 0.047 0.000 0.856 177 R HN 0.385 nan 8.270 nan 0.000 0.436 178 A N 1.320 124.064 122.820 -0.126 0.000 2.172 178 A HA -0.011 4.309 4.320 0.000 0.000 0.216 178 A C 1.818 179.272 177.584 -0.217 0.000 1.154 178 A CA 1.152 53.083 52.037 -0.176 0.000 0.701 178 A CB -0.399 18.458 19.000 -0.239 0.000 0.789 178 A HN 0.645 nan 8.150 nan 0.000 0.465 179 I N -6.228 114.208 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.686 4.170 0.000 0.000 0.325 179 I C 0.855 176.929 176.117 -0.072 0.000 1.471 179 I CA 0.182 61.378 61.300 -0.173 0.000 1.133 179 I CB 0.042 37.901 38.000 -0.236 0.000 1.184 179 I HN 0.216 nan 8.210 nan 0.000 0.451 180 G N 2.573 111.343 108.800 -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 -0.126 174.777 174.900 0.005 0.000 1.075 180 G CA -0.147 44.944 45.100 -0.015 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.055 120.455 120.500 0.016 0.000 2.445 181 R HA 0.377 4.717 4.340 0.000 0.000 0.308 181 R C -1.343 174.983 176.300 0.044 0.000 0.961 181 R CA -1.711 54.410 56.100 0.035 0.000 0.862 181 R CB 2.165 32.496 30.300 0.051 0.000 1.144 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 P HA -0.079 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.430 177.300 0.065 0.000 1.152 182 P CA 0.878 64.008 63.100 0.051 0.000 0.826 182 P CB 0.542 32.263 31.700 0.036 0.000 0.790 183 R N -0.138 120.394 120.500 0.054 0.000 2.486 183 R HA 0.537 4.877 4.340 0.000 0.000 0.286 183 R C -1.234 175.095 176.300 0.047 0.000 0.999 183 R CA -0.642 55.491 56.100 0.054 0.000 0.993 183 R CB 1.528 31.849 30.300 0.035 0.000 1.084 183 R HN -0.137 nan 8.270 nan 0.000 0.487 184 V N 6.062 125.993 119.914 0.028 0.000 2.612 184 V HA 0.453 4.573 4.120 0.000 0.000 0.301 184 V C -1.149 174.915 176.094 -0.050 0.000 1.059 184 V CA -0.573 61.693 62.300 -0.056 0.000 0.886 184 V CB 1.585 33.264 31.823 -0.240 0.000 1.007 184 V HN 0.664 nan 8.190 nan 0.000 0.426 185 I N 6.740 127.307 120.570 -0.005 0.000 2.354 185 I HA 0.484 4.654 4.170 0.000 0.000 0.292 185 I C -0.302 175.839 176.117 0.039 0.000 0.989 185 I CA -1.039 60.288 61.300 0.045 0.000 1.188 185 I CB 1.825 39.899 38.000 0.123 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.186 127.140 119.914 0.068 0.000 2.353 186 V HA 0.152 4.272 4.120 0.000 0.000 0.264 186 V C 0.413 176.636 176.094 0.215 0.000 1.049 186 V CA -0.555 61.828 62.300 0.140 0.000 0.896 186 V CB 1.122 33.009 31.823 0.107 0.000 1.025 186 V HN 0.450 nan 8.190 nan 0.000 0.475 187 V N 6.709 126.721 119.914 0.163 0.000 2.555 187 V HA 0.439 4.559 4.120 0.000 0.000 0.286 187 V C 0.164 176.288 176.094 0.049 0.000 1.044 187 V CA 0.088 62.416 62.300 0.047 0.000 1.026 187 V CB 0.402 32.186 31.823 -0.065 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.818 121.759 119.070 -0.215 0.000 3.054 188 H HA 0.733 5.289 4.556 0.000 0.000 0.271 188 H C -0.646 174.493 175.328 -0.315 0.000 1.551 188 H CA -1.117 54.799 56.048 -0.221 0.000 1.196 188 H CB 1.570 31.338 29.762 0.009 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.310 119.996 120.400 -0.157 0.000 3.413 189 K HA 0.319 4.639 4.320 0.000 0.000 0.180 189 K C -0.097 176.576 176.600 0.120 0.000 1.038 189 K CA 0.200 56.386 56.287 -0.168 0.000 0.864 189 K CB 0.193 32.608 32.500 -0.143 0.000 0.739 189 K HN 0.531 nan 8.250 nan 0.000 0.477 190 S N -0.418 115.546 115.700 0.440 0.000 2.461 190 S HA -0.162 4.308 4.470 0.000 0.000 0.246 190 S C 1.353 176.041 174.600 0.146 0.000 1.007 190 S CA 1.874 60.236 58.200 0.270 0.000 0.976 190 S CB -0.259 63.077 63.200 0.226 0.000 0.763 190 S HN 0.573 nan 8.310 nan 0.000 0.508 191 T N 2.362 116.979 114.554 0.106 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 1.557 63.690 62.100 0.055 0.000 1.153 191 T CB -0.207 68.666 68.868 0.009 0.000 0.863 191 T HN 0.631 nan 8.240 nan 0.000 0.428 192 I N -1.454 119.142 120.570 0.043 0.000 4.288 192 I HA 0.249 4.419 4.170 0.000 0.000 0.331 192 I C 0.066 176.214 176.117 0.051 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 0.028 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.088 121.931 119.800 0.071 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 0.083 0.000 1.088 193 Q CA -0.534 55.316 55.803 0.077 0.000 1.062 193 Q CB 0.883 29.680 28.738 0.100 0.000 1.369 193 Q HN 0.311 nan 8.270 nan 0.000 0.434 194 R N 0.607 121.148 120.500 0.068 0.000 2.136 194 R HA -0.178 4.162 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 1.482 57.621 56.100 0.064 0.000 0.937 194 R CB -0.560 29.769 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.428 120.827 121.223 0.054 0.000 2.023 195 L HA -0.090 4.250 4.340 0.000 0.000 0.205 195 L C 2.672 179.580 176.870 0.064 0.000 1.073 195 L CA 1.269 56.140 54.840 0.051 0.000 0.745 195 L CB -0.786 41.298 42.059 0.041 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.375 123.234 122.820 0.064 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 0.104 0.000 1.203 196 A CA 2.254 54.332 52.037 0.067 0.000 0.621 196 A CB -0.771 18.255 19.000 0.043 0.000 0.841 196 A HN 0.352 nan 8.150 nan 0.000 0.446 197 D N -0.633 119.841 120.400 0.123 0.000 2.178 197 D HA 0.005 4.645 4.640 0.000 0.000 0.202 197 D C 2.032 178.436 176.300 0.174 0.000 0.974 197 D CA 1.181 55.289 54.000 0.180 0.000 0.841 197 D CB -0.644 40.294 40.800 0.229 0.000 0.953 197 D HN 0.440 nan 8.370 nan 0.000 0.478 198 G N 0.979 109.849 108.800 0.117 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 0.074 0.000 1.154 198 G CA 0.665 45.807 45.100 0.070 0.000 0.767 198 G HN 0.258 nan 8.290 nan 0.000 0.552 199 L N -0.270 121.012 121.223 0.097 0.000 2.017 199 L HA 0.092 4.432 4.340 0.000 0.000 0.208 199 L C 2.433 179.375 176.870 0.120 0.000 1.073 199 L CA 1.565 56.459 54.840 0.091 0.000 0.745 199 L CB -0.971 41.142 42.059 0.090 0.000 0.894 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 F N -0.680 119.280 119.950 0.018 0.000 2.065 200 F HA -0.259 4.268 4.527 0.000 0.000 0.298 200 F C 2.380 178.182 175.800 0.004 0.000 1.112 200 F CA 2.188 60.200 58.000 0.021 0.000 1.212 200 F CB -0.589 38.438 39.000 0.045 0.000 0.975 200 F HN -0.073 nan 8.300 nan 0.000 0.476 201 V N 0.765 120.761 119.914 0.137 0.000 2.287 201 V HA -0.363 3.758 4.120 0.000 0.000 0.248 201 V C 2.214 178.281 176.094 -0.046 0.000 1.053 201 V CA 2.265 64.553 62.300 -0.020 0.000 1.027 201 V CB -0.772 30.952 31.823 -0.166 0.000 0.646 201 V HN 0.372 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 -0.142 4.598 4.740 0.000 0.000 0.190 202 N C 1.739 177.239 175.510 -0.016 0.000 1.024 202 N CA 1.430 54.472 53.050 -0.013 0.000 0.853 202 N CB -0.669 37.819 38.487 0.001 0.000 1.008 202 N HN 0.349 nan 8.380 nan 0.000 0.424 203 V N 1.498 121.388 119.914 -0.040 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 -0.052 0.000 1.051 203 V CB -0.876 30.888 31.823 -0.097 0.000 0.658 203 V HN 0.323 nan 8.190 nan 0.000 0.455 204 A N -0.530 122.243 122.820 -0.080 0.000 1.873 204 A HA -0.198 4.122 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 1.694 53.752 52.037 0.035 0.000 0.616 204 A CB -0.415 18.537 19.000 -0.080 0.000 0.823 204 A HN 0.500 nan 8.150 nan 0.000 0.442 205 K N -0.735 119.703 120.400 0.063 0.000 2.103 205 K HA -0.198 4.122 4.320 0.000 0.000 0.207 205 K C 2.056 178.689 176.600 0.054 0.000 1.048 205 K CA 1.615 57.941 56.287 0.065 0.000 0.930 205 K CB -0.060 32.455 32.500 0.025 0.000 0.716 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 E N 1.220 121.443 120.200 0.038 0.000 2.112 206 E HA -0.046 4.304 4.350 0.000 0.000 0.190 206 E C 1.801 178.413 176.600 0.020 0.000 0.979 206 E CA 0.788 57.200 56.400 0.020 0.000 0.814 206 E CB -0.071 29.636 29.700 0.011 0.000 0.762 206 E HN 0.170 nan 8.360 nan 0.000 0.460 207 L N 0.121 121.382 121.223 0.064 0.000 2.141 207 L HA -0.129 4.211 4.340 0.000 0.000 0.209 207 L C 2.478 179.299 176.870 -0.082 0.000 1.094 207 L CA 1.126 56.007 54.840 0.068 0.000 0.763 207 L CB -0.574 41.623 42.059 0.229 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.956 116.636 115.700 -0.033 0.000 2.399 208 S HA -0.310 4.160 4.470 0.000 0.000 0.235 208 S C 2.071 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.315 60.443 58.200 -0.119 0.000 1.070 208 S CB -0.202 63.060 63.200 0.104 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.124 121.463 120.400 -0.102 0.000 2.097 209 K HA -0.125 4.195 4.320 0.000 0.000 0.205 209 K C 1.648 178.147 176.600 -0.167 0.000 1.050 209 K CA 1.633 57.859 56.287 -0.100 0.000 0.938 209 K CB -0.610 31.850 32.500 -0.067 0.000 0.718 209 K HN 0.782 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 -0.045 4.305 4.350 0.000 0.000 0.188 210 E C -0.860 175.285 176.600 -0.758 0.000 1.102 210 E CA -0.254 55.889 56.400 -0.428 0.000 0.927 210 E CB -0.212 29.223 29.700 -0.441 0.000 1.073 210 E HN 0.425 nan 8.360 nan 0.000 0.467 211 Y N -0.392 119.719 120.300 -0.316 0.000 2.516 211 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 211 Y C -2.186 173.593 175.900 -0.202 0.000 1.095 211 Y CA -2.080 55.837 58.100 -0.305 0.000 1.213 211 Y CB 1.736 39.848 38.460 -0.580 0.000 1.109 211 Y HN 0.078 nan 8.280 nan 0.000 0.630 212 P HA -0.062 nan 4.420 nan 0.000 0.231 212 P C 0.888 178.205 177.300 0.028 0.000 1.168 212 P CA 1.112 64.206 63.100 -0.009 0.000 0.779 212 P CB 0.403 32.084 31.700 -0.031 0.000 0.844 213 D N -0.940 119.489 120.400 0.049 0.000 2.224 213 D HA -0.057 4.583 4.640 0.000 0.000 0.205 213 D C 0.587 176.938 176.300 0.084 0.000 0.965 213 D CA 0.795 54.831 54.000 0.059 0.000 0.852 213 D CB -0.413 40.423 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.203 122.502 121.223 0.126 0.000 2.343 214 L HA 0.347 4.687 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 0.172 0.000 0.804 214 L CB 1.344 43.586 42.059 0.304 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.172 117.816 114.554 0.149 0.000 2.767 215 T HA 0.448 4.798 4.350 0.000 0.000 0.284 215 T C -0.150 174.644 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.130 0.000 0.996 215 T CB 1.492 70.407 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 3.997 125.330 121.223 0.184 0.000 2.265 216 L HA 0.436 4.777 4.340 0.000 0.000 0.288 216 L C -0.060 176.868 176.870 0.096 0.000 1.058 216 L CA 0.156 55.097 54.840 0.168 0.000 0.809 216 L CB 0.240 42.450 42.059 0.252 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.337 122.580 120.200 0.071 0.000 2.235 217 E HA 0.612 4.962 4.350 0.000 0.000 0.265 217 E C -0.856 175.789 176.600 0.075 0.000 0.940 217 E CA -0.802 55.637 56.400 0.066 0.000 0.819 217 E CB 1.773 31.509 29.700 0.060 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 0.089 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 0.194 0.000 0.993 218 T CA -0.850 61.332 62.100 0.136 0.000 0.967 218 T CB 1.753 70.661 68.868 0.067 0.000 0.960 218 T HN 0.444 nan 8.240 nan 0.000 0.441 219 E N 2.310 122.648 120.200 0.230 0.000 2.314 219 E HA 0.525 4.875 4.350 0.000 0.000 0.272 219 E C -0.882 175.643 176.600 -0.126 0.000 0.884 219 E CA -0.918 55.538 56.400 0.092 0.000 0.753 219 E CB 1.780 31.529 29.700 0.082 0.000 1.213 219 E HN 0.666 nan 8.360 nan 0.000 0.432 220 L N 4.649 125.706 121.223 -0.278 0.000 2.397 220 L HA 0.154 4.494 4.340 0.000 0.000 0.271 220 L C 1.288 177.967 176.870 -0.319 0.000 1.148 220 L CA -0.371 54.185 54.840 -0.473 0.000 0.825 220 L CB 0.330 42.185 42.059 -0.340 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.077 120.248 120.570 -0.410 0.000 2.236 221 I HA -0.291 3.879 4.170 0.000 0.000 0.249 221 I C 1.604 177.602 176.117 -0.197 0.000 1.102 221 I CA 1.320 62.428 61.300 -0.321 0.000 1.365 221 I CB -0.905 36.857 38.000 -0.396 0.000 1.051 221 I HN 0.643 nan 8.210 nan 0.000 0.420 222 D N 1.256 121.546 120.400 -0.184 0.000 2.268 222 D HA -0.246 4.394 4.640 0.000 0.000 0.189 222 D C 1.991 178.243 176.300 -0.080 0.000 1.010 222 D CA 2.080 56.012 54.000 -0.112 0.000 0.862 222 D CB -0.297 40.441 40.800 -0.103 0.000 0.943 222 D HN 0.425 nan 8.370 nan 0.000 0.451 223 N N -0.493 118.162 118.700 -0.074 0.000 2.251 223 N HA -0.007 4.733 4.740 0.000 0.000 0.181 223 N C 1.835 177.341 175.510 -0.007 0.000 1.019 223 N CA 0.506 53.543 53.050 -0.021 0.000 0.862 223 N CB -0.264 38.223 38.487 0.001 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 1.218 59.350 58.200 -0.113 0.000 1.024 224 S CB -0.385 62.718 63.200 -0.161 0.000 0.861 224 S HN 0.274 nan 8.310 nan 0.000 0.456 225 V N 1.289 121.134 119.914 -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 0.991 63.230 62.300 -0.102 0.000 1.058 225 V CB -0.360 31.412 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 0.001 0.000 0.749 226 L CB -0.398 41.664 42.059 0.005 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -0.999 119.442 120.400 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 1.238 57.615 56.287 0.151 0.000 0.935 227 K CB -0.117 32.535 32.500 0.253 0.000 0.715 227 K HN 0.218 nan 8.250 nan 0.000 0.439 228 V N 1.085 121.048 119.914 0.081 0.000 2.407 228 V HA -0.195 3.925 4.120 0.000 0.000 0.248 228 V C 2.182 178.270 176.094 -0.009 0.000 1.055 228 V CA 1.428 63.724 62.300 -0.006 0.000 1.049 228 V CB -0.229 31.434 31.823 -0.266 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.745 120.643 119.914 -0.027 0.000 2.591 229 V HA -0.175 3.945 4.120 0.000 0.000 0.249 229 V C 2.714 178.882 176.094 0.122 0.000 1.053 229 V CA 2.154 64.442 62.300 -0.020 0.000 1.068 229 V CB -0.896 30.913 31.823 -0.024 0.000 0.689 229 V HN 0.812 nan 8.190 nan 0.000 0.462 230 T N -1.459 113.157 114.554 0.103 0.000 2.821 230 T HA -0.096 4.254 4.350 0.000 0.000 0.267 230 T C 0.976 175.751 174.700 0.125 0.000 1.046 230 T CA 1.493 63.660 62.100 0.111 0.000 1.139 230 T CB -0.193 68.721 68.868 0.077 0.000 0.871 230 T HN 0.435 nan 8.240 nan 0.000 0.454 231 N N 1.041 119.818 118.700 0.130 0.000 2.827 231 N HA 0.332 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 -1.683 51.444 53.050 0.128 0.000 0.760 231 N CB 1.500 40.040 38.487 0.088 0.000 1.426 231 N HN -0.162 nan 8.380 nan 0.000 0.561 232 P HA -0.155 nan 4.420 nan 0.000 0.217 232 P C 1.014 178.418 177.300 0.175 0.000 1.148 232 P CA 1.332 64.515 63.100 0.138 0.000 0.828 232 P CB 0.205 31.961 31.700 0.093 0.000 0.783 233 S N -1.002 114.775 115.700 0.127 0.000 2.515 233 S HA 0.049 4.520 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 0.671 58.928 58.200 0.094 0.000 0.936 233 S CB -1.105 62.133 63.200 0.064 0.000 0.766 233 S HN 0.115 nan 8.310 nan 0.000 0.528 234 A N 0.170 123.015 122.820 0.042 0.000 2.216 234 A HA 0.157 4.477 4.320 0.000 0.000 0.214 234 A C 0.815 178.187 177.584 -0.354 0.000 1.160 234 A CA 0.535 52.477 52.037 -0.159 0.000 0.725 234 A CB -0.666 18.191 19.000 -0.238 0.000 0.784 234 A HN 0.672 nan 8.150 nan 0.000 0.472 235 Y N -1.608 118.701 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.716 4.550 0.000 0.000 0.260 235 Y C 1.553 177.466 175.900 0.021 0.000 1.141 235 Y CA 0.028 58.137 58.100 0.014 0.000 1.168 235 Y CB -0.015 38.449 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.184 114.438 114.554 0.112 0.000 3.160 236 T HA -0.071 4.279 4.350 0.000 0.000 0.257 236 T C 0.649 175.391 174.700 0.070 0.000 1.147 236 T CA 0.997 63.150 62.100 0.089 0.000 1.064 236 T CB -0.200 68.708 68.868 0.066 0.000 0.949 236 T HN 0.453 nan 8.240 nan 0.000 0.526 237 D N 0.325 120.761 120.400 0.060 0.000 3.008 237 D HA 0.497 5.137 4.640 0.000 0.000 0.312 237 D C 0.736 177.077 176.300 0.069 0.000 1.361 237 D CA -0.366 53.665 54.000 0.051 0.000 0.858 237 D CB 0.231 41.046 40.800 0.024 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.312 123.195 122.820 0.105 0.000 2.901 238 A HA 0.464 4.784 4.320 0.000 0.000 0.212 238 A C 0.598 178.243 177.584 0.101 0.000 2.026 238 A CA 0.380 52.500 52.037 0.139 0.000 0.806 238 A CB -0.292 18.826 19.000 0.196 0.000 1.353 238 A HN 0.456 nan 8.150 nan 0.000 0.496 239 V N 0.939 120.912 119.914 0.099 0.000 4.056 239 V HA -0.146 3.975 4.120 0.000 0.000 0.459 239 V C -0.241 175.869 176.094 0.025 0.000 0.682 239 V CA 0.437 62.778 62.300 0.068 0.000 1.872 239 V CB -2.378 29.494 31.823 0.081 0.000 2.268 239 V HN 0.685 nan 8.190 nan 0.000 0.494 240 S N 3.992 119.701 115.700 0.014 0.000 2.451 240 S HA 0.802 5.272 4.470 0.000 0.000 0.301 240 S C -0.056 174.545 174.600 0.001 0.000 1.116 240 S CA -0.781 57.422 58.200 0.005 0.000 1.093 240 S CB 2.164 65.356 63.200 -0.014 0.000 1.017 240 S HN 0.820 nan 8.310 nan 0.000 0.482 241 V N 1.310 121.239 119.914 0.025 0.000 2.581 241 V HA 0.855 4.975 4.120 0.000 0.000 0.303 241 V C 0.106 176.338 176.094 0.231 0.000 1.041 241 V CA -0.926 61.431 62.300 0.095 0.000 0.907 241 V CB 0.552 32.404 31.823 0.049 0.000 0.994 241 V HN 1.202 nan 8.190 nan 0.000 0.442 242 C N 1.973 121.413 119.300 0.233 0.000 3.303 242 C HA 0.702 5.162 4.460 0.000 0.000 0.340 242 C C -3.163 171.702 174.990 -0.208 0.000 1.274 242 C CA -1.521 57.532 59.018 0.060 0.000 1.234 242 C CB 1.308 29.081 27.740 0.054 0.000 1.532 242 C HN 0.643 nan 8.230 nan 0.000 0.483 243 P HA 0.191 nan 4.420 nan 0.000 0.271 243 P C 0.862 177.901 177.300 -0.436 0.000 1.244 243 P CA 0.141 62.872 63.100 -0.616 0.000 0.793 243 P CB 0.628 31.901 31.700 -0.713 0.000 0.984 244 N N 0.472 118.897 118.700 -0.458 0.000 2.060 244 N HA -0.190 4.550 4.740 0.000 0.000 0.195 244 N C 1.438 176.513 175.510 -0.724 0.000 1.028 244 N CA 1.669 54.380 53.050 -0.565 0.000 0.861 244 N CB -0.815 37.273 38.487 -0.665 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.023 120.725 121.223 -0.791 0.000 2.023 245 L HA -0.090 4.250 4.340 0.000 0.000 0.205 245 L C 1.959 178.633 176.870 -0.326 0.000 1.073 245 L CA 1.437 55.917 54.840 -0.601 0.000 0.745 245 L CB -1.006 40.769 42.059 -0.475 0.000 0.900 245 L HN 0.110 nan 8.230 nan 0.000 0.435 246 Y N 0.370 120.545 120.300 -0.207 0.000 2.151 246 Y HA -0.164 4.386 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 1.054 59.057 58.100 -0.162 0.000 1.163 246 Y CB -1.813 36.545 38.460 -0.169 0.000 0.974 246 Y HN 0.267 nan 8.280 nan 0.000 0.511 247 G N -0.412 108.352 108.800 -0.060 0.000 2.446 247 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 247 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 247 G C 1.446 176.290 174.900 -0.094 0.000 1.168 247 G CA 1.309 46.355 45.100 -0.090 0.000 0.771 247 G HN 0.393 nan 8.290 nan 0.000 0.551 248 D N 0.390 120.714 120.400 -0.126 0.000 2.149 248 D HA -0.066 4.574 4.640 0.000 0.000 0.198 248 D C 2.475 178.759 176.300 -0.027 0.000 0.990 248 D CA 0.653 54.617 54.000 -0.061 0.000 0.839 248 D CB -0.184 40.617 40.800 0.001 0.000 0.948 248 D HN 0.407 nan 8.370 nan 0.000 0.460 249 I N -0.284 120.273 120.570 -0.022 0.000 2.296 249 I HA -0.143 4.027 4.170 0.000 0.000 0.242 249 I C 2.447 178.545 176.117 -0.031 0.000 1.087 249 I CA 0.288 61.581 61.300 -0.010 0.000 1.393 249 I CB -0.066 37.940 38.000 0.010 0.000 1.093 249 I HN 0.016 nan 8.210 nan 0.000 0.421 250 L N 0.595 121.795 121.223 -0.038 0.000 2.079 250 L HA -0.212 4.128 4.340 0.000 0.000 0.210 250 L C 2.812 179.637 176.870 -0.075 0.000 1.081 250 L CA 1.827 56.626 54.840 -0.068 0.000 0.752 250 L CB -0.651 41.362 42.059 -0.078 0.000 0.896 250 L HN 0.412 nan 8.230 nan 0.000 0.433 251 S N -1.074 114.587 115.700 -0.065 0.000 2.357 251 S HA -0.174 4.296 4.470 0.000 0.000 0.221 251 S C 1.489 176.057 174.600 -0.053 0.000 1.031 251 S CA 1.181 59.343 58.200 -0.064 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 1.500 121.874 120.400 -0.044 0.000 2.178 252 D HA 0.020 4.660 4.640 0.000 0.000 0.201 252 D C 1.835 178.111 176.300 -0.041 0.000 0.980 252 D CA 0.733 54.713 54.000 -0.034 0.000 0.842 252 D CB -0.267 40.519 40.800 -0.023 0.000 0.948 252 D HN 0.368 nan 8.370 nan 0.000 0.472 253 L N 0.371 121.560 121.223 -0.056 0.000 2.023 253 L HA -0.169 4.171 4.340 0.000 0.000 0.205 253 L C 1.694 178.503 176.870 -0.101 0.000 1.073 253 L CA 1.182 55.975 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 0.115 118.754 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.532 4.740 0.000 0.000 0.193 254 N C 1.907 177.375 175.510 -0.070 0.000 1.021 254 N CA 1.818 54.807 53.050 -0.101 0.000 0.862 254 N CB -0.499 37.937 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 1.136 59.328 58.200 -0.015 0.000 0.991 255 S CB -0.677 62.518 63.200 -0.008 0.000 0.823 255 S HN 0.578 nan 8.310 nan 0.000 0.469 256 G N 1.584 110.365 108.800 -0.031 0.000 2.422 256 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 256 G HA3 -0.138 3.822 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 0.574 45.661 45.100 -0.022 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.275 122.404 121.223 -0.156 0.000 2.027 257 L HA -0.087 4.253 4.340 0.000 0.000 0.206 257 L C 3.346 180.202 176.870 -0.023 0.000 1.074 257 L CA 1.585 56.254 54.840 -0.285 0.000 0.745 257 L CB -0.398 41.430 42.059 -0.384 0.000 0.898 257 L HN 0.441 nan 8.230 nan 0.000 0.433 258 S N -0.445 115.262 115.700 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 0.141 0.000 1.029 258 S CA 0.839 59.085 58.200 0.076 0.000 0.978 258 S CB 0.014 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 -0.944 121.965 122.820 0.149 0.000 2.606 259 A HA 0.670 4.990 4.320 0.000 0.000 0.230 259 A C 1.598 179.327 177.584 0.242 0.000 1.279 259 A CA 0.574 52.760 52.037 0.250 0.000 1.010 259 A CB -0.283 18.830 19.000 0.190 0.000 1.271 259 A HN 1.519 nan 8.150 nan 0.000 0.584 260 G N 0.035 108.926 108.800 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 0.771 175.729 174.900 0.097 0.000 0.997 260 G CA 1.415 46.592 45.100 0.128 0.000 0.621 260 G HN 1.970 nan 8.290 nan 0.000 0.534 261 S N -0.943 114.813 115.700 0.094 0.000 3.132 261 S HA 0.771 5.241 4.470 0.000 0.000 0.322 261 S C 0.535 175.162 174.600 0.044 0.000 1.124 261 S CA 0.014 58.248 58.200 0.056 0.000 0.906 261 S CB 1.124 64.351 63.200 0.045 0.000 1.349 261 S HN 1.420 nan 8.310 nan 0.000 0.686 262 L N -2.043 119.201 121.223 0.035 0.000 3.366 262 L HA 0.640 4.980 4.340 0.000 0.000 0.304 262 L C 0.958 177.866 176.870 0.064 0.000 1.292 262 L CA -0.287 54.575 54.840 0.037 0.000 1.012 262 L CB -0.109 41.963 42.059 0.022 0.000 1.414 262 L HN 0.780 nan 8.230 nan 0.000 0.603 263 G N 0.583 109.404 108.800 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 1.104 176.017 174.900 0.022 0.000 1.145 263 G CA 0.336 45.444 45.100 0.014 0.000 0.791 263 G HN 0.418 nan 8.290 nan 0.000 0.530 264 L N 0.434 121.667 121.223 0.016 0.000 2.766 264 L HA 0.188 4.529 4.340 0.000 0.000 0.242 264 L C 0.231 177.124 176.870 0.038 0.000 1.136 264 L CA 0.018 54.862 54.840 0.007 0.000 0.933 264 L CB 0.458 42.503 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.329 116.908 114.554 0.042 0.000 2.771 265 T HA 0.368 4.718 4.350 0.000 0.000 0.291 265 T C -2.503 172.195 174.700 -0.005 0.000 0.954 265 T CA -1.266 60.845 62.100 0.019 0.000 1.045 265 T CB 1.402 70.273 68.868 0.005 0.000 0.917 265 T HN -0.106 nan 8.240 nan 0.000 0.484 266 P HA 0.481 nan 4.420 nan 0.000 0.296 266 P C -0.953 176.332 177.300 -0.025 0.000 1.301 266 P CA -0.749 62.345 63.100 -0.009 0.000 0.862 266 P CB 1.310 33.030 31.700 0.034 0.000 1.046 267 S N 1.258 116.925 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.373 4.470 0.000 0.000 0.294 267 S C -1.165 173.373 174.600 -0.104 0.000 1.094 267 S CA -0.906 57.241 58.200 -0.088 0.000 0.931 267 S CB 1.622 64.745 63.200 -0.129 0.000 1.093 267 S HN 0.526 nan 8.310 nan 0.000 0.488 268 A N 2.140 124.845 122.820 -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 0.863 19.721 19.000 -0.237 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.387 120.673 118.700 -0.689 0.000 2.609 269 N HA 0.305 5.045 4.740 0.000 0.000 0.234 269 N C -1.198 173.890 175.510 -0.702 0.000 1.001 269 N CA -0.183 52.519 53.050 -0.580 0.000 0.926 269 N CB 1.163 39.403 38.487 -0.412 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.461 121.558 120.570 -0.788 0.000 2.416 270 I HA 0.247 4.417 4.170 0.000 0.000 0.288 270 I C 1.250 176.788 176.117 -0.964 0.000 1.051 270 I CA -0.130 60.653 61.300 -0.861 0.000 1.375 270 I CB 0.956 38.344 38.000 -1.021 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.516 271 G N 3.969 112.405 108.800 -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 -0.122 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 -0.076 119.139 119.070 0.242 0.000 2.290 272 H HA -0.119 4.437 4.556 0.000 0.000 0.298 272 H C 2.211 177.667 175.328 0.214 0.000 1.087 272 H CA 2.160 58.397 56.048 0.315 0.000 1.291 272 H CB 0.347 30.280 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.713 119.868 120.400 0.303 0.000 2.435 273 K HA 0.194 4.514 4.320 0.000 0.000 0.199 273 K C 0.467 177.193 176.600 0.209 0.000 1.153 273 K CA 0.049 56.478 56.287 0.237 0.000 0.974 273 K CB 0.767 33.384 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 0.311 4.482 4.170 0.000 0.000 0.318 274 I C -0.395 175.706 176.117 -0.026 0.000 1.026 274 I CA -0.616 60.726 61.300 0.070 0.000 1.096 274 I CB 1.993 39.990 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.870 117.495 115.700 -0.126 0.000 2.570 275 S HA 0.593 5.063 4.470 0.000 0.000 0.286 275 S C -1.092 173.259 174.600 -0.414 0.000 1.143 275 S CA -0.527 57.455 58.200 -0.363 0.000 0.921 275 S CB 0.953 63.850 63.200 -0.506 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.960 123.178 120.570 -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 -0.679 0.000 1.005 276 I CA -0.671 60.361 61.300 -0.447 0.000 1.113 276 I CB 1.523 39.337 38.000 -0.310 0.000 1.289 276 I HN 0.492 nan 8.210 nan 0.000 0.436 277 F N 4.051 123.861 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.940 4.527 0.000 0.000 0.341 277 F C 0.190 175.855 175.800 -0.226 0.000 1.130 277 F CA -0.560 57.313 58.000 -0.212 0.000 0.962 277 F CB 1.451 40.344 39.000 -0.178 0.000 1.171 277 F HN 0.454 nan 8.300 nan 0.000 0.436 278 E N 1.712 121.856 120.200 -0.093 0.000 2.392 278 E HA 0.878 5.228 4.350 0.000 0.000 0.269 278 E C -1.492 175.012 176.600 -0.161 0.000 0.924 278 E CA -1.558 54.750 56.400 -0.153 0.000 0.784 278 E CB 2.135 31.727 29.700 -0.179 0.000 1.292 278 E HN 0.520 nan 8.360 nan 0.000 0.447 279 A N 0.791 123.470 122.820 -0.236 0.000 2.316 279 A HA 0.424 4.744 4.320 0.000 0.000 0.284 279 A C 0.767 178.107 177.584 -0.406 0.000 1.115 279 A CA -0.440 51.390 52.037 -0.344 0.000 0.812 279 A CB 0.821 19.497 19.000 -0.540 0.000 1.064 279 A HN 0.778 nan 8.150 nan 0.000 0.489 280 V N -0.276 119.439 119.914 -0.332 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 -0.170 0.000 1.314 280 V CA 0.780 62.952 62.300 -0.213 0.000 1.125 280 V CB -2.341 29.412 31.823 -0.116 0.000 0.907 280 V HN 0.930 nan 8.190 nan 0.000 0.434 281 H N 0.363 119.406 119.070 -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 -0.030 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 -0.958 107.958 108.800 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 0.300 175.282 174.900 0.137 0.000 1.416 282 G CA -0.346 44.817 45.100 0.104 0.000 1.052 282 G HN 0.654 nan 8.290 nan 0.000 0.542 283 S N -0.158 115.578 115.700 0.060 0.000 2.558 283 S HA 0.308 4.778 4.470 0.000 0.000 0.217 283 S C 1.516 176.128 174.600 0.020 0.000 0.975 283 S CA 0.672 58.898 58.200 0.044 0.000 0.912 283 S CB 0.069 63.282 63.200 0.021 0.000 0.776 283 S HN 1.802 nan 8.310 nan 0.000 0.526 284 A N 2.623 125.447 122.820 0.007 0.000 2.208 284 A HA -0.146 4.174 4.320 0.000 0.000 0.277 284 A C -0.495 177.076 177.584 -0.020 0.000 1.377 284 A CA 0.728 52.751 52.037 -0.022 0.000 0.758 284 A CB -1.358 17.605 19.000 -0.062 0.000 1.122 284 A HN 0.462 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.855 178.147 177.300 -0.013 0.000 1.148 285 P CA 1.534 64.628 63.100 -0.009 0.000 0.803 285 P CB -0.045 31.652 31.700 -0.005 0.000 0.782 286 D N -0.940 119.450 120.400 -0.017 0.000 2.347 286 D HA -0.030 4.610 4.640 0.000 0.000 0.213 286 D C 1.509 177.796 176.300 -0.022 0.000 0.985 286 D CA 0.202 54.191 54.000 -0.017 0.000 0.879 286 D CB -0.402 40.388 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.728 121.281 120.570 -0.029 0.000 4.082 287 I HA 0.230 4.401 4.170 0.000 0.000 0.337 287 I C 0.289 176.386 176.117 -0.033 0.000 1.352 287 I CA -0.513 60.766 61.300 -0.036 0.000 1.097 287 I CB 0.297 38.265 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.045 122.759 122.820 -0.026 0.000 2.454 288 A HA 0.531 4.851 4.320 0.000 0.000 0.260 288 A C 1.495 179.069 177.584 -0.017 0.000 1.106 288 A CA 0.562 52.586 52.037 -0.021 0.000 0.780 288 A CB -0.447 18.545 19.000 -0.014 0.000 1.044 288 A HN 0.791 nan 8.150 nan 0.000 0.498 289 G N 1.763 110.552 108.800 -0.017 0.000 2.317 289 G HA2 -0.315 3.646 3.960 0.000 0.000 0.227 289 G HA3 -0.315 3.646 3.960 0.000 0.000 0.227 289 G C 0.836 175.728 174.900 -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 0.201 119.991 119.800 -0.017 0.000 2.482 290 Q HA 0.316 4.656 4.340 0.000 0.000 0.209 290 Q C 0.945 176.936 176.000 -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 -0.300 120.088 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.476 4.640 0.000 0.000 0.228 291 D C -0.115 176.169 176.300 -0.027 0.000 1.122 291 D CA 0.855 54.844 54.000 -0.018 0.000 0.758 291 D CB -0.715 40.082 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 1.111 177.651 176.600 -0.101 0.000 1.054 292 K CA 0.250 56.500 56.287 -0.062 0.000 1.065 292 K CB 0.787 33.253 32.500 -0.056 0.000 0.886 292 K HN 0.242 nan 8.250 nan 0.000 0.546 293 A N 2.310 125.069 122.820 -0.103 0.000 2.504 293 A HA -0.005 4.315 4.320 0.000 0.000 0.242 293 A C 0.088 177.555 177.584 -0.197 0.000 1.100 293 A CA 0.276 52.224 52.037 -0.147 0.000 0.786 293 A CB 0.008 18.939 19.000 -0.114 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.092 118.639 118.700 -0.254 0.000 2.623 294 N HA 0.315 5.056 4.740 0.000 0.000 0.256 294 N C -2.043 173.329 175.510 -0.230 0.000 1.045 294 N CA -2.125 50.733 53.050 -0.321 0.000 0.863 294 N CB 1.401 39.667 38.487 -0.369 0.000 1.182 294 N HN 0.194 nan 8.380 nan 0.000 0.523 295 P HA -0.134 nan 4.420 nan 0.000 0.220 295 P C 0.933 178.250 177.300 0.030 0.000 1.144 295 P CA 1.081 64.177 63.100 -0.006 0.000 0.800 295 P CB 0.224 31.974 31.700 0.084 0.000 0.772 296 T N 0.360 114.886 114.554 -0.047 0.000 2.653 296 T HA -0.232 4.118 4.350 0.000 0.000 0.268 296 T C 2.008 176.743 174.700 0.059 0.000 1.035 296 T CA 2.071 64.193 62.100 0.036 0.000 1.154 296 T CB -0.875 67.966 68.868 -0.045 0.000 0.862 296 T HN 0.172 nan 8.240 nan 0.000 0.441 297 A N 1.463 124.317 122.820 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 1.750 53.846 52.037 0.098 0.000 0.621 297 A CB -1.071 18.087 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 0.072 0.000 2.042 298 L HA -0.125 4.215 4.340 0.000 0.000 0.210 298 L C 2.208 179.087 176.870 0.015 0.000 1.076 298 L CA 1.680 56.520 54.840 0.000 0.000 0.749 298 L CB -0.765 41.292 42.059 -0.004 0.000 0.893 298 L HN 0.300 nan 8.230 nan 0.000 0.432 299 L N -0.774 120.489 121.223 0.066 0.000 2.042 299 L HA -0.222 4.118 4.340 0.000 0.000 0.210 299 L C 2.424 179.365 176.870 0.118 0.000 1.076 299 L CA 1.826 56.734 54.840 0.113 0.000 0.749 299 L CB -0.870 41.287 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.797 119.483 121.223 0.095 0.000 2.156 300 L HA -0.150 4.190 4.340 0.000 0.000 0.208 300 L C 2.337 179.252 176.870 0.075 0.000 1.095 300 L CA 0.874 55.768 54.840 0.089 0.000 0.770 300 L CB -0.491 41.616 42.059 0.080 0.000 0.914 300 L HN 0.172 nan 8.230 nan 0.000 0.439 301 S N -0.572 115.160 115.700 0.054 0.000 2.402 301 S HA -0.138 4.332 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 1.322 59.557 58.200 0.059 0.000 0.974 301 S CB -0.116 63.103 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.358 117.067 115.700 0.016 0.000 2.356 302 S HA -0.026 4.444 4.470 0.000 0.000 0.223 302 S C 1.281 175.945 174.600 0.106 0.000 1.032 302 S CA 0.517 58.759 58.200 0.069 0.000 1.005 302 S CB -0.503 62.823 63.200 0.209 0.000 0.867 302 S HN 0.298 nan 8.310 nan 0.000 0.449 307 N N 0.239 118.906 118.700 -0.055 0.000 2.061 307 N HA -0.180 4.560 4.740 0.000 0.000 0.193 307 N C 0.941 176.467 175.510 0.026 0.000 1.030 307 N CA 1.414 54.461 53.050 -0.005 0.000 0.856 307 N CB -0.438 38.065 38.487 0.027 0.000 1.023 307 N HN 0.517 nan 8.380 nan 0.000 0.424 311 L N 3.113 124.310 121.223 -0.042 0.000 2.912 311 L HA 0.143 4.483 4.340 0.000 0.000 0.246 311 L C 2.133 179.028 176.870 0.043 0.000 1.371 311 L CA 0.050 54.898 54.840 0.013 0.000 1.196 311 L CB -0.940 41.083 42.059 -0.061 0.000 1.596 311 L HN 0.063 nan 8.230 nan 0.000 0.429 312 T N -0.192 114.374 114.554 0.021 0.000 2.564 312 T HA -0.276 4.074 4.350 0.000 0.000 0.264 312 T C 1.744 176.446 174.700 0.004 0.000 1.100 312 T CA 2.195 64.299 62.100 0.007 0.000 1.171 312 T CB -0.235 68.632 68.868 -0.002 0.000 0.863 312 T HN 0.550 nan 8.240 nan 0.000 0.430 313 N N 0.844 119.540 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.582 4.740 0.000 0.000 0.193 313 N C 1.743 177.177 175.510 -0.128 0.000 1.021 313 N CA 1.784 54.787 53.050 -0.078 0.000 0.862 313 N CB -0.681 37.732 38.487 -0.123 0.000 1.018 313 N HN 0.602 nan 8.380 nan 0.000 0.429 314 H N 0.700 119.723 119.070 -0.079 0.000 2.357 314 H HA 0.134 4.691 4.556 0.000 0.000 0.301 314 H C 2.146 177.403 175.328 -0.119 0.000 1.082 314 H CA 1.536 57.511 56.048 -0.122 0.000 1.342 314 H CB -0.222 29.432 29.762 -0.180 0.000 1.389 314 H HN 0.297 nan 8.280 nan 0.000 0.511 315 A N 1.050 123.888 122.820 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 -0.559 18.444 19.000 0.005 0.000 0.831 315 A HN 0.360 nan 8.150 nan 0.000 0.444 316 D N -0.771 119.625 120.400 -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 55.560 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 0.736 nan 8.370 nan 0.000 0.456 317 Q N 0.282 120.059 119.800 -0.038 0.000 2.020 317 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 317 Q C 2.211 178.199 176.000 -0.021 0.000 0.982 317 Q CA 1.189 56.963 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 0.335 120.900 120.570 -0.009 0.000 2.676 318 I HA -0.192 3.978 4.170 0.000 0.000 0.259 318 I C 2.531 178.674 176.117 0.045 0.000 1.194 318 I CA 0.771 62.083 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 0.409 nan 8.210 nan 0.000 0.443 319 Q N 1.228 121.051 119.800 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 0.836 56.668 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 0.521 119.235 118.700 0.023 0.000 2.036 320 N HA -0.143 4.597 4.740 0.000 0.000 0.195 320 N C 0.589 176.107 175.510 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 38.313 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.652 122.170 122.820 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 0.087 52.122 52.037 -0.003 0.000 0.851 321 A CB -0.384 18.608 19.000 -0.014 0.000 1.658 321 A HN 0.660 nan 8.150 nan 0.000 0.585 322 V N -2.948 116.956 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.716 4.120 0.000 0.000 0.287 322 V C 1.633 177.714 176.094 -0.020 0.000 2.464 322 V CA 1.798 64.080 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 2.023 nan 8.190 nan 0.000 0.488 323 L N -2.956 118.247 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.957 4.340 0.000 0.000 0.237 323 L C 2.242 179.163 176.870 0.086 0.000 1.138 323 L CA 2.954 57.813 54.840 0.033 0.000 0.841 323 L CB -2.037 40.125 42.059 0.171 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.485 114.265 115.700 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 0.066 0.000 1.035 324 S CA 2.129 60.379 58.200 0.084 0.000 1.014 324 S CB -0.381 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 62.959 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 0.511 nan 8.240 nan 0.000 0.471 326 I N 0.915 121.464 120.570 -0.035 0.000 2.830 326 I HA 0.308 4.478 4.170 0.000 0.000 0.263 326 I C 1.798 177.908 176.117 -0.011 0.000 1.230 326 I CA 0.987 62.232 61.300 -0.091 0.000 1.480 326 I CB -0.349 37.489 38.000 -0.271 0.000 1.095 326 I HN 0.090 nan 8.210 nan 0.000 0.455 327 A N 0.413 123.289 122.820 0.093 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 0.133 52.289 52.037 0.198 0.000 0.959 327 A CB -0.968 18.168 19.000 0.227 0.000 0.900 327 A HN 0.408 nan 8.150 nan 0.000 0.497 328 S N 0.091 115.843 115.700 0.087 0.000 2.733 328 S HA 0.629 5.100 4.470 0.000 0.000 0.307 328 S C -0.092 174.541 174.600 0.055 0.000 1.127 328 S CA 0.009 58.252 58.200 0.072 0.000 1.097 328 S CB 1.159 64.392 63.200 0.055 0.000 1.003 328 S HN 1.570 nan 8.310 nan 0.000 0.477 329 G N 4.725 113.563 108.800 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 1.823 179.162 177.300 0.064 0.000 1.151 330 P CA 1.347 64.489 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 -0.633 119.600 120.200 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 -0.780 28.941 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.069 119.817 118.700 0.080 0.000 2.295 332 N HA 0.069 4.809 4.740 0.000 0.000 0.273 332 N C 0.376 176.005 175.510 0.198 0.000 1.318 332 N CA -0.065 53.065 53.050 0.134 0.000 0.935 332 N CB -0.030 38.509 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.612 119.088 120.500 0.333 0.000 3.672 333 R HA -0.137 4.204 4.340 0.000 0.000 0.560 333 R C -0.612 175.726 176.300 0.063 0.000 0.241 333 R CA 0.749 56.972 56.100 0.206 0.000 1.736 333 R CB -1.942 28.422 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.117 113.371 114.554 -0.110 0.000 2.858 334 T HA 0.471 4.821 4.350 0.000 0.000 0.285 334 T C 1.426 176.068 174.700 -0.096 0.000 1.052 334 T CA -0.282 61.735 62.100 -0.139 0.000 1.009 334 T CB 1.686 70.386 68.868 -0.280 0.000 1.241 334 T HN 0.663 nan 8.240 nan 0.000 0.542 335 G N 1.023 109.772 108.800 -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 0.374 120.705 120.400 -0.116 0.000 2.350 336 D HA -0.068 4.573 4.640 0.000 0.000 0.216 336 D C 1.636 177.840 176.300 -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 0.398 nan 8.370 nan 0.000 0.520 337 L N -0.532 120.594 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.795 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 0.505 42.350 42.059 -0.356 0.000 1.409 337 L HN 0.042 nan 8.230 nan 0.000 0.580 338 A N -0.532 122.347 122.820 0.098 0.000 4.109 338 A HA -0.204 4.116 4.320 0.000 0.000 0.250 338 A C 1.283 178.902 177.584 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 1.311 46.438 45.100 0.046 0.000 0.880 339 G HN 1.726 nan 8.290 nan 0.000 0.586 340 T N -3.054 111.523 114.554 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 0.669 62.787 62.100 0.030 0.000 0.932 340 T CB 0.201 69.088 68.868 0.031 0.000 1.087 340 T HN 0.935 nan 8.240 nan 0.000 0.512 341 A N 1.839 124.693 122.820 0.057 0.000 2.366 341 A HA 0.594 4.914 4.320 0.000 0.000 0.249 341 A C 0.673 178.291 177.584 0.056 0.000 1.084 341 A CA -0.111 51.973 52.037 0.079 0.000 0.794 341 A CB 0.240 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 -0.646 113.946 114.554 0.062 0.000 2.881 342 T HA 0.314 4.665 4.350 0.000 0.000 0.278 342 T C 1.459 176.200 174.700 0.067 0.000 0.982 342 T CA 0.379 62.502 62.100 0.039 0.000 0.989 342 T CB 0.671 69.559 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.017 116.588 114.554 0.029 0.000 2.720 343 T HA -0.096 4.255 4.350 0.000 0.000 0.268 343 T C 2.237 177.000 174.700 0.106 0.000 1.037 343 T CA 1.973 64.102 62.100 0.048 0.000 1.144 343 T CB -0.523 68.349 68.868 0.006 0.000 0.864 343 T HN 0.617 nan 8.240 nan 0.000 0.444 344 S N 1.627 117.369 115.700 0.070 0.000 2.351 344 S HA -0.150 4.321 4.470 0.000 0.000 0.220 344 S C 2.519 177.168 174.600 0.082 0.000 1.035 344 S CA 1.718 59.957 58.200 0.064 0.000 1.031 344 S CB -0.544 62.680 63.200 0.040 0.000 0.928 344 S HN 0.774 nan 8.310 nan 0.000 0.433 345 S N 0.857 116.609 115.700 0.085 0.000 2.423 345 S HA -0.033 4.437 4.470 0.000 0.000 0.231 345 S C 1.639 176.300 174.600 0.101 0.000 1.014 345 S CA 0.684 58.930 58.200 0.076 0.000 0.965 345 S CB -0.673 62.567 63.200 0.067 0.000 0.785 345 S HN 0.430 nan 8.310 nan 0.000 0.495 346 F N 3.693 123.646 119.950 0.006 0.000 2.146 346 F HA -0.084 4.444 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 38.163 39.000 0.001 0.000 1.008 346 F HN 0.315 nan 8.300 nan 0.000 0.480 347 T N -0.397 114.243 114.554 0.142 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 1.451 63.593 62.100 0.071 0.000 1.141 347 T CB -0.668 68.266 68.868 0.110 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.429 122.628 120.200 -0.000 0.000 2.072 348 E HA 0.056 4.406 4.350 0.000 0.000 0.190 348 E C 2.575 179.144 176.600 -0.053 0.000 0.982 348 E CA 0.922 57.314 56.400 -0.013 0.000 0.803 348 E CB -0.514 29.188 29.700 0.003 0.000 0.755 348 E HN 0.551 nan 8.360 nan 0.000 0.453 349 A N 1.710 124.481 122.820 -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 1.208 53.170 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 0.162 119.919 119.914 -0.262 0.000 2.255 350 V HA -0.197 3.924 4.120 0.000 0.000 0.243 350 V C 2.364 178.392 176.094 -0.111 0.000 1.038 350 V CA 1.777 63.925 62.300 -0.254 0.000 1.008 350 V CB -0.486 31.160 31.823 -0.294 0.000 0.645 350 V HN 0.588 nan 8.190 nan 0.000 0.449 351 I N 0.007 120.540 120.570 -0.062 0.000 2.399 351 I HA -0.271 3.900 4.170 0.000 0.000 0.254 351 I C 2.532 178.635 176.117 -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 0.366 nan 8.210 nan 0.000 0.432 352 K N 1.448 121.824 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.153 4.320 0.000 0.000 0.210 352 K C 1.734 178.315 176.600 -0.032 0.000 1.049 352 K CA 1.296 57.564 56.287 -0.032 0.000 0.929 352 K CB -0.519 31.959 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 1.036 177.317 176.300 -0.031 0.000 0.940 353 R CA -0.172 55.906 56.100 -0.036 0.000 1.086 353 R CB -0.819 29.456 30.300 -0.042 0.000 1.073 353 R HN 0.052 nan 8.270 nan 0.000 0.504 354 L N 0.000 121.206 121.223 -0.028 0.000 2.949 354 L HA 0.000 4.340 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