REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3blw_1_B DATA FIRST_RESID 4 DATA SEQUENCE KQPSIGRYTG KPNPSTGKYT VSFIEGDGIG PEISKSVKKI FSAANVPIEW DATA SEQUENCE ESCDVSPIFV NGLTTIPDPA VQSITKNLVA LKGPLATPXX XXHRSLNLTL DATA SEQUENCE RKTFGLFANV RPAKSIEGFK TTYENVDLVL IRENTEGEYS GIEHIVCPGV DATA SEQUENCE VQSIKLITRD ASERVIRYAF EYARAIGRPR VIVVHKSTIQ RLADGLFVNV DATA SEQUENCE AKELSKEYPD LTLETELIDN SVLKVVTNPS AYTDAVSVCP NLYGDILSDL DATA SEQUENCE NSGLSAGSLG LTPSANIGHK ISIFEAVHGS APDIAGQDKA NPTALLLSSV DATA SEQUENCE MMLNHMGLTN HADQIQNAVL STIASGPENR TGDLAGTATT SSFTEAVIKR DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.011 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.506 32.500 0.010 0.000 1.064 5 Q N 1.808 121.608 119.800 -0.000 0.000 2.354 5 Q HA 0.357 4.703 4.340 0.011 0.000 0.244 5 Q C -2.329 173.683 176.000 0.021 0.000 0.969 5 Q CA -1.950 53.855 55.803 0.004 0.000 0.885 5 Q CB 0.142 28.895 28.738 0.025 0.000 1.241 5 Q HN 0.216 nan 8.270 nan 0.000 0.461 6 P HA -0.061 nan 4.420 nan 0.000 0.260 6 P C 0.409 177.767 177.300 0.096 0.000 1.185 6 P CA 0.380 63.468 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 4.269 120.037 115.700 0.114 0.000 2.407 7 S HA -0.180 4.297 4.470 0.011 0.000 0.235 7 S C 1.727 176.456 174.600 0.215 0.000 1.036 7 S CA 1.007 59.297 58.200 0.150 0.000 1.013 7 S CB -0.599 62.689 63.200 0.145 0.000 0.820 7 S HN 0.301 nan 8.310 nan 0.000 0.476 8 I N 1.130 121.863 120.570 0.271 0.000 2.202 8 I HA -0.024 4.153 4.170 0.011 0.000 0.242 8 I C 2.126 178.487 176.117 0.408 0.000 1.091 8 I CA 1.664 63.184 61.300 0.368 0.000 1.368 8 I CB -1.384 36.891 38.000 0.457 0.000 1.058 8 I HN 0.507 nan 8.210 nan 0.000 0.410 9 G N 1.535 110.608 108.800 0.456 0.000 3.936 9 G HA2 0.077 4.043 3.960 0.011 0.000 0.296 9 G HA3 0.077 4.043 3.960 0.011 0.000 0.296 9 G C 0.313 175.467 174.900 0.424 0.000 1.121 9 G CA -0.384 44.953 45.100 0.396 0.000 0.899 9 G HN 0.014 nan 8.290 nan 0.000 0.542 10 R N 0.646 121.327 120.500 0.300 0.000 2.504 10 R HA -0.057 4.289 4.340 0.011 0.000 0.291 10 R C -0.346 176.063 176.300 0.180 0.000 0.974 10 R CA -0.296 55.918 56.100 0.190 0.000 1.077 10 R CB 0.030 30.415 30.300 0.141 0.000 0.926 10 R HN 0.518 nan 8.270 nan 0.000 0.407 11 Y N 1.689 121.912 120.300 -0.129 0.000 2.526 11 Y HA -0.056 4.500 4.550 0.011 0.000 0.330 11 Y C 0.184 176.077 175.900 -0.012 0.000 1.156 11 Y CA 0.265 58.300 58.100 -0.108 0.000 1.419 11 Y CB 0.817 39.100 38.460 -0.294 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.130 121.490 114.554 -0.324 0.000 3.151 12 T HA 0.186 4.543 4.350 0.011 0.000 0.332 12 T C 1.058 175.325 174.700 -0.722 0.000 1.245 12 T CA 0.035 61.917 62.100 -0.364 0.000 1.019 12 T CB 0.303 69.097 68.868 -0.125 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.501 110.859 108.800 -0.737 0.000 2.509 13 G HA2 -0.131 3.835 3.960 0.011 0.000 0.180 13 G HA3 -0.131 3.835 3.960 0.011 0.000 0.180 13 G C 0.388 175.248 174.900 -0.066 0.000 1.446 13 G CA 0.508 45.328 45.100 -0.467 0.000 0.888 13 G HN 0.814 nan 8.290 nan 0.000 0.536 14 K N -0.269 120.147 120.400 0.028 0.000 5.946 14 K HA -0.115 4.211 4.320 0.011 0.000 0.541 14 K C -2.837 173.668 176.600 -0.158 0.000 1.298 14 K CA 0.421 56.671 56.287 -0.061 0.000 1.487 14 K CB -1.425 31.047 32.500 -0.048 0.000 1.783 14 K HN 0.244 nan 8.250 nan 0.000 0.380 15 P HA 0.065 nan 4.420 nan 0.000 0.271 15 P C -0.292 176.853 177.300 -0.258 0.000 1.216 15 P CA -0.269 62.450 63.100 -0.635 0.000 0.776 15 P CB 0.474 31.694 31.700 -0.800 0.000 0.881 16 N N 4.959 123.563 118.700 -0.160 0.000 2.394 16 N HA -0.051 4.696 4.740 0.011 0.000 0.282 16 N C -1.495 173.963 175.510 -0.088 0.000 1.351 16 N CA -1.017 51.984 53.050 -0.082 0.000 0.936 16 N CB -0.268 38.194 38.487 -0.043 0.000 1.274 16 N HN 0.198 nan 8.380 nan 0.000 0.489 17 P HA -0.236 nan 4.420 nan 0.000 0.218 17 P C 1.252 178.520 177.300 -0.052 0.000 1.150 17 P CA 1.482 64.543 63.100 -0.065 0.000 0.841 17 P CB 0.065 31.737 31.700 -0.046 0.000 0.784 18 S N -2.390 113.286 115.700 -0.041 0.000 2.387 18 S HA -0.033 4.443 4.470 0.011 0.000 0.226 18 S C 0.904 175.482 174.600 -0.037 0.000 1.026 18 S CA 0.944 59.126 58.200 -0.031 0.000 0.972 18 S CB -1.145 62.043 63.200 -0.020 0.000 0.814 18 S HN 0.113 nan 8.310 nan 0.000 0.477 19 T N -0.032 114.493 114.554 -0.048 0.000 2.940 19 T HA 0.652 5.008 4.350 0.011 0.000 0.288 19 T C 1.213 175.865 174.700 -0.080 0.000 1.033 19 T CA -0.357 61.711 62.100 -0.053 0.000 1.033 19 T CB 1.445 70.284 68.868 -0.048 0.000 1.079 19 T HN 0.184 nan 8.240 nan 0.000 0.496 20 G N 0.631 109.385 108.800 -0.076 0.000 2.535 20 G HA2 -0.045 3.921 3.960 0.011 0.000 0.218 20 G HA3 -0.045 3.921 3.960 0.011 0.000 0.218 20 G C 0.404 175.215 174.900 -0.148 0.000 1.122 20 G CA 0.462 45.504 45.100 -0.098 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.549 21 K N -0.684 119.637 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.790 4.320 0.011 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 1.059 33.510 32.500 -0.082 0.000 1.043 21 K HN 0.139 nan 8.250 nan 0.000 0.457 22 Y N 0.333 120.600 120.300 -0.055 0.000 2.335 22 Y HA 0.138 4.695 4.550 0.011 0.000 0.323 22 Y C 0.612 176.492 175.900 -0.033 0.000 1.224 22 Y CA -0.388 57.708 58.100 -0.006 0.000 1.241 22 Y CB 1.354 39.839 38.460 0.041 0.000 1.235 22 Y HN 0.491 nan 8.280 nan 0.000 0.492 23 T N 0.513 115.189 114.554 0.204 0.000 2.795 23 T HA 0.659 5.015 4.350 0.011 0.000 0.282 23 T C -0.777 174.019 174.700 0.161 0.000 0.980 23 T CA -0.783 61.395 62.100 0.130 0.000 1.012 23 T CB 0.953 69.890 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.622 122.630 119.914 0.157 0.000 2.577 24 V HA 0.391 4.517 4.120 0.011 0.000 0.303 24 V C 0.124 176.435 176.094 0.361 0.000 1.042 24 V CA -0.959 61.489 62.300 0.247 0.000 0.872 24 V CB 2.181 34.191 31.823 0.310 0.000 0.998 24 V HN 1.080 nan 8.190 nan 0.000 0.423 25 S N 3.554 119.391 115.700 0.228 0.000 2.564 25 S HA 0.367 4.843 4.470 0.011 0.000 0.278 25 S C 0.311 175.021 174.600 0.183 0.000 1.333 25 S CA -0.087 58.229 58.200 0.192 0.000 1.048 25 S CB 0.956 64.202 63.200 0.076 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.201 122.172 119.950 0.035 0.000 2.293 26 F HA 0.416 4.949 4.527 0.011 0.000 0.272 26 F C 0.524 176.257 175.800 -0.112 0.000 1.053 26 F CA -0.035 57.894 58.000 -0.118 0.000 1.152 26 F CB 0.071 38.925 39.000 -0.245 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.543 122.204 120.570 0.151 0.000 6.907 27 I HA -0.278 3.899 4.170 0.011 0.000 0.126 27 I C 0.752 176.943 176.117 0.125 0.000 1.831 27 I CA 0.246 61.586 61.300 0.067 0.000 2.040 27 I CB -1.209 36.764 38.000 -0.045 0.000 3.562 27 I HN 0.407 nan 8.210 nan 0.000 0.170 28 E N 2.691 123.061 120.200 0.284 0.000 2.171 28 E HA -0.057 4.300 4.350 0.011 0.000 0.197 28 E C 1.549 178.211 176.600 0.103 0.000 0.997 28 E CA 1.109 57.667 56.400 0.263 0.000 0.810 28 E CB 0.033 29.785 29.700 0.088 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.916 110.748 108.800 0.054 0.000 2.796 29 G HA2 -0.230 3.736 3.960 0.011 0.000 0.226 29 G HA3 -0.230 3.736 3.960 0.011 0.000 0.226 29 G C -0.799 174.116 174.900 0.024 0.000 1.381 29 G CA -0.068 45.045 45.100 0.022 0.000 0.867 29 G HN 0.281 nan 8.290 nan 0.000 0.552 30 D N -0.485 119.925 120.400 0.017 0.000 2.506 30 D HA 0.797 5.444 4.640 0.011 0.000 0.254 30 D C 1.225 177.534 176.300 0.015 0.000 1.089 30 D CA 0.805 54.814 54.000 0.015 0.000 1.050 30 D CB 0.700 41.508 40.800 0.013 0.000 1.221 30 D HN 2.040 nan 8.370 nan 0.000 0.589 31 G N 0.308 109.114 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.665 3.960 0.011 0.000 0.265 31 G HA3 -0.302 3.665 3.960 0.011 0.000 0.265 31 G C 0.878 175.780 174.900 0.004 0.000 1.150 31 G CA 0.268 45.372 45.100 0.007 0.000 0.959 31 G HN 1.184 nan 8.290 nan 0.000 0.556 32 I N 0.614 121.185 120.570 0.003 0.000 3.334 32 I HA 0.348 4.524 4.170 0.011 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 0.714 nan 8.210 nan 0.000 0.495 33 G N 2.628 111.446 108.800 0.030 0.000 2.514 33 G HA2 -0.174 3.793 3.960 0.011 0.000 0.217 33 G HA3 -0.174 3.793 3.960 0.011 0.000 0.217 33 G C -0.426 174.494 174.900 0.034 0.000 1.198 33 G CA 1.186 46.312 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 1.976 65.063 63.100 -0.021 0.000 0.908 34 P CB -0.213 31.474 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 -0.155 4.202 4.350 0.011 0.000 0.192 35 E C 2.233 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.888 57.276 56.400 -0.020 0.000 0.799 35 E CB -1.225 28.465 29.700 -0.017 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.318 121.889 120.570 0.002 0.000 2.423 36 I HA -0.246 3.931 4.170 0.011 0.000 0.254 36 I C 1.880 178.018 176.117 0.035 0.000 1.151 36 I CA 0.854 62.166 61.300 0.021 0.000 1.421 36 I CB 0.070 38.094 38.000 0.039 0.000 1.079 36 I HN 0.077 nan 8.210 nan 0.000 0.431 37 S N 0.821 116.535 115.700 0.023 0.000 2.336 37 S HA -0.181 4.296 4.470 0.011 0.000 0.216 37 S C 1.803 176.292 174.600 -0.185 0.000 1.032 37 S CA 1.576 59.787 58.200 0.018 0.000 0.973 37 S CB -0.109 63.087 63.200 -0.006 0.000 0.888 37 S HN 0.476 nan 8.310 nan 0.000 0.455 38 K N 1.446 121.727 120.400 -0.200 0.000 2.283 38 K HA 0.039 4.366 4.320 0.011 0.000 0.202 38 K C 2.015 178.574 176.600 -0.070 0.000 1.048 38 K CA 1.499 57.672 56.287 -0.189 0.000 0.948 38 K CB -0.371 32.047 32.500 -0.136 0.000 0.742 38 K HN 0.191 nan 8.250 nan 0.000 0.458 39 S N 0.320 116.007 115.700 -0.021 0.000 2.374 39 S HA -0.128 4.348 4.470 0.011 0.000 0.227 39 S C 1.824 176.466 174.600 0.070 0.000 1.037 39 S CA 1.532 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 1.339 121.271 119.914 0.031 0.000 2.488 40 V HA -0.034 4.093 4.120 0.011 0.000 0.246 40 V C 2.485 178.620 176.094 0.068 0.000 1.046 40 V CA 1.714 64.039 62.300 0.041 0.000 1.053 40 V CB -0.642 31.146 31.823 -0.058 0.000 0.679 40 V HN 0.421 nan 8.190 nan 0.000 0.458 41 K N 0.289 120.661 120.400 -0.047 0.000 2.063 41 K HA -0.181 4.146 4.320 0.011 0.000 0.208 41 K C 2.270 179.028 176.600 0.262 0.000 1.048 41 K CA 1.470 57.837 56.287 0.132 0.000 0.928 41 K CB -0.195 32.246 32.500 -0.099 0.000 0.713 41 K HN 0.413 nan 8.250 nan 0.000 0.442 42 K N 0.727 121.217 120.400 0.151 0.000 1.985 42 K HA -0.107 4.219 4.320 0.011 0.000 0.210 42 K C 2.154 178.869 176.600 0.192 0.000 1.047 42 K CA 1.403 57.778 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 0.434 121.132 120.570 0.212 0.000 2.315 43 I HA -0.286 3.890 4.170 0.011 0.000 0.251 43 I C 2.245 178.551 176.117 0.316 0.000 1.125 43 I CA 1.282 62.721 61.300 0.231 0.000 1.392 43 I CB -0.304 37.842 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.886 120.940 119.950 0.173 0.000 2.128 44 F HA -0.202 4.331 4.527 0.011 0.000 0.295 44 F C 2.984 178.858 175.800 0.124 0.000 1.100 44 F CA 1.534 59.646 58.000 0.188 0.000 1.260 44 F CB -0.866 38.344 39.000 0.349 0.000 1.009 44 F HN 0.068 nan 8.300 nan 0.000 0.476 45 S N 0.428 116.313 115.700 0.308 0.000 2.369 45 S HA -0.303 4.173 4.470 0.011 0.000 0.225 45 S C 2.384 177.046 174.600 0.103 0.000 1.043 45 S CA 1.859 60.158 58.200 0.165 0.000 1.074 45 S CB -0.940 62.350 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.644 124.527 122.820 0.104 0.000 1.917 46 A HA 0.132 4.459 4.320 0.011 0.000 0.219 46 A C 2.421 180.035 177.584 0.050 0.000 1.182 46 A CA 2.132 54.209 52.037 0.066 0.000 0.633 46 A CB -1.446 17.591 19.000 0.062 0.000 0.819 46 A HN 1.167 nan 8.150 nan 0.000 0.448 47 A N -1.229 121.622 122.820 0.051 0.000 2.238 47 A HA 0.226 4.552 4.320 0.011 0.000 0.208 47 A C 0.636 178.276 177.584 0.093 0.000 1.177 47 A CA 0.580 52.644 52.037 0.045 0.000 0.804 47 A CB -0.425 18.589 19.000 0.023 0.000 0.823 47 A HN 0.591 nan 8.150 nan 0.000 0.482 48 N N -1.094 117.643 118.700 0.062 0.000 2.758 48 N HA -0.128 4.618 4.740 0.011 0.000 0.248 48 N C -0.013 175.505 175.510 0.012 0.000 1.076 48 N CA 1.028 54.115 53.050 0.061 0.000 0.696 48 N CB -2.514 36.025 38.487 0.087 0.000 0.979 48 N HN 0.847 nan 8.380 nan 0.000 0.550 49 V N -2.241 117.592 119.914 -0.135 0.000 2.521 49 V HA 0.334 4.460 4.120 0.011 0.000 0.286 49 V C -1.395 174.554 176.094 -0.241 0.000 1.034 49 V CA -1.310 60.746 62.300 -0.406 0.000 1.045 49 V CB 0.805 32.340 31.823 -0.480 0.000 0.974 49 V HN -0.062 nan 8.190 nan 0.000 0.480 50 P HA 0.290 nan 4.420 nan 0.000 0.271 50 P C -0.418 176.875 177.300 -0.012 0.000 1.601 50 P CA 0.782 63.845 63.100 -0.060 0.000 0.856 50 P CB -0.534 31.207 31.700 0.068 0.000 1.820 51 I N 0.867 121.352 120.570 -0.142 0.000 2.534 51 I HA 0.209 4.385 4.170 0.011 0.000 0.288 51 I C 0.217 176.060 176.117 -0.457 0.000 1.077 51 I CA -0.881 60.259 61.300 -0.267 0.000 1.051 51 I CB 2.668 40.437 38.000 -0.385 0.000 1.234 51 I HN 0.013 nan 8.210 nan 0.000 0.425 52 E N 5.312 125.295 120.200 -0.361 0.000 2.191 52 E HA 0.363 4.720 4.350 0.011 0.000 0.274 52 E C -1.813 174.621 176.600 -0.277 0.000 0.948 52 E CA -0.797 55.413 56.400 -0.316 0.000 0.802 52 E CB 1.487 31.123 29.700 -0.107 0.000 1.137 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.896 123.241 121.300 0.074 0.000 2.331 53 W HA 0.211 4.878 4.660 0.011 0.000 0.306 53 W C 0.338 176.897 176.519 0.066 0.000 1.162 53 W CA -0.656 56.738 57.345 0.081 0.000 1.232 53 W CB 1.128 30.600 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.219 123.633 120.200 0.357 0.000 2.490 54 E HA 0.124 4.481 4.350 0.011 0.000 0.232 54 E C 0.098 176.825 176.600 0.212 0.000 1.091 54 E CA -0.326 56.207 56.400 0.222 0.000 1.050 54 E CB 0.173 29.973 29.700 0.166 0.000 1.342 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 S N 1.658 117.473 115.700 0.193 0.000 2.549 55 S HA 0.157 4.633 4.470 0.011 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.512 57.786 58.200 0.164 0.000 1.062 55 S CB 0.092 63.339 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.436 120.804 119.300 0.113 0.000 3.080 56 C HA 0.832 5.298 4.460 0.011 0.000 0.307 56 C C -0.853 174.181 174.990 0.074 0.000 1.311 56 C CA -1.030 58.040 59.018 0.087 0.000 1.533 56 C CB 0.910 28.703 27.740 0.089 0.000 1.970 56 C HN 0.877 nan 8.230 nan 0.000 0.467 57 D N 0.276 120.715 120.400 0.064 0.000 2.344 57 D HA 0.518 5.164 4.640 0.011 0.000 0.239 57 D C 0.604 176.938 176.300 0.055 0.000 1.064 57 D CA -0.615 53.418 54.000 0.054 0.000 0.829 57 D CB 1.760 42.588 40.800 0.047 0.000 1.129 57 D HN 0.681 nan 8.370 nan 0.000 0.506 58 V N 1.063 121.007 119.914 0.050 0.000 3.514 58 V HA 0.269 4.395 4.120 0.011 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 31.202 31.823 0.050 0.000 1.029 58 V HN 0.402 nan 8.190 nan 0.000 0.428 59 S N 3.615 119.338 115.700 0.038 0.000 2.596 59 S HA 0.201 4.677 4.470 0.011 0.000 0.298 59 S C -2.042 172.586 174.600 0.046 0.000 1.255 59 S CA 0.018 58.245 58.200 0.046 0.000 1.083 59 S CB 0.310 63.541 63.200 0.052 0.000 0.837 59 S HN 0.473 nan 8.310 nan 0.000 0.499 60 P HA 0.318 nan 4.420 nan 0.000 0.279 60 P C -0.131 177.206 177.300 0.061 0.000 1.239 60 P CA -0.422 62.665 63.100 -0.022 0.000 0.789 60 P CB 0.475 32.097 31.700 -0.131 0.000 0.933 61 I N 1.106 121.675 120.570 -0.002 0.000 3.562 61 I HA 0.308 4.484 4.170 0.011 0.000 0.285 61 I C 0.366 176.505 176.117 0.038 0.000 1.211 61 I CA -0.354 61.010 61.300 0.107 0.000 0.887 61 I CB 0.292 38.320 38.000 0.047 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.953 120.902 119.950 -0.002 0.000 2.566 62 F HA 0.261 4.794 4.527 0.011 0.000 0.352 62 F C -0.366 175.429 175.800 -0.009 0.000 1.534 62 F CA -0.459 57.539 58.000 -0.003 0.000 1.097 62 F CB 0.971 39.968 39.000 -0.004 0.000 1.488 62 F HN -0.055 nan 8.300 nan 0.000 0.562 63 V N 3.034 122.990 119.914 0.070 0.000 2.434 63 V HA -0.046 4.080 4.120 0.011 0.000 0.281 63 V C 0.440 176.554 176.094 0.035 0.000 1.005 63 V CA 0.421 62.745 62.300 0.041 0.000 1.089 63 V CB -0.420 31.406 31.823 0.005 0.000 0.978 63 V HN 0.755 nan 8.190 nan 0.000 0.474 64 N N 4.456 123.183 118.700 0.045 0.000 2.780 64 N HA -0.208 4.538 4.740 0.011 0.000 0.247 64 N C 1.213 176.753 175.510 0.051 0.000 1.076 64 N CA 1.122 54.193 53.050 0.035 0.000 0.688 64 N CB -1.312 37.184 38.487 0.016 0.000 0.957 64 N HN 1.282 nan 8.380 nan 0.000 0.551 65 G N -0.555 108.300 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.598 3.960 0.011 0.000 0.252 65 G HA3 -0.368 3.598 3.960 0.011 0.000 0.252 65 G C 0.214 175.215 174.900 0.169 0.000 1.025 65 G CA 0.842 46.017 45.100 0.124 0.000 0.638 65 G HN 0.588 nan 8.290 nan 0.000 0.544 66 L N 3.108 124.375 121.223 0.074 0.000 2.313 66 L HA 0.570 4.917 4.340 0.011 0.000 0.282 66 L C 1.013 177.805 176.870 -0.130 0.000 1.092 66 L CA 0.779 55.623 54.840 0.006 0.000 0.831 66 L CB 0.285 42.337 42.059 -0.011 0.000 1.159 66 L HN 0.491 nan 8.230 nan 0.000 0.442 67 T N 2.632 117.007 114.554 -0.298 0.000 2.829 67 T HA 0.215 4.572 4.350 0.011 0.000 0.293 67 T C 0.332 174.807 174.700 -0.376 0.000 0.970 67 T CA -0.227 61.470 62.100 -0.671 0.000 1.168 67 T CB -0.030 68.353 68.868 -0.808 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.236 118.591 114.554 -0.332 0.000 2.949 68 T HA 0.611 4.968 4.350 0.011 0.000 0.287 68 T C -0.195 174.400 174.700 -0.175 0.000 1.034 68 T CA -0.738 61.242 62.100 -0.200 0.000 1.018 68 T CB 1.229 70.021 68.868 -0.127 0.000 1.135 68 T HN 0.857 nan 8.240 nan 0.000 0.532 69 I N 1.672 122.159 120.570 -0.139 0.000 2.377 69 I HA 0.525 4.701 4.170 0.011 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 1.126 39.071 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.001 nan 4.420 nan 0.000 0.264 70 P C -0.243 177.075 177.300 0.030 0.000 1.173 70 P CA 0.379 63.490 63.100 0.019 0.000 0.761 70 P CB 0.510 32.232 31.700 0.037 0.000 0.794 71 D N 3.882 124.300 120.400 0.029 0.000 2.097 71 D HA -0.118 4.528 4.640 0.011 0.000 0.195 71 D C -0.635 175.701 176.300 0.060 0.000 0.989 71 D CA 1.710 55.733 54.000 0.039 0.000 0.827 71 D CB -1.612 39.207 40.800 0.031 0.000 0.966 71 D HN 0.370 nan 8.370 nan 0.000 0.456 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 1.092 178.443 177.300 0.085 0.000 1.165 72 P CA 2.482 65.621 63.100 0.065 0.000 0.922 72 P CB -0.126 31.608 31.700 0.057 0.000 0.794 73 A N -1.279 121.598 122.820 0.096 0.000 1.929 73 A HA -0.107 4.219 4.320 0.011 0.000 0.216 73 A C 2.341 180.047 177.584 0.203 0.000 1.176 73 A CA 1.534 53.649 52.037 0.130 0.000 0.628 73 A CB -1.539 17.537 19.000 0.127 0.000 0.816 73 A HN 0.031 nan 8.150 nan 0.000 0.444 74 V N 0.504 120.537 119.914 0.199 0.000 2.237 74 V HA -0.295 3.831 4.120 0.011 0.000 0.245 74 V C 2.769 179.004 176.094 0.235 0.000 1.046 74 V CA 2.110 64.571 62.300 0.268 0.000 1.007 74 V CB -0.900 30.982 31.823 0.099 0.000 0.638 74 V HN 0.593 nan 8.190 nan 0.000 0.445 75 Q N 0.073 119.959 119.800 0.143 0.000 2.077 75 Q HA -0.245 4.101 4.340 0.011 0.000 0.206 75 Q C 2.516 178.585 176.000 0.115 0.000 0.989 75 Q CA 2.260 58.132 55.803 0.115 0.000 0.853 75 Q CB -1.110 27.678 28.738 0.083 0.000 0.907 75 Q HN 0.645 nan 8.270 nan 0.000 0.418 76 S N 0.526 116.292 115.700 0.110 0.000 2.353 76 S HA -0.135 4.342 4.470 0.011 0.000 0.222 76 S C 2.032 176.681 174.600 0.081 0.000 1.035 76 S CA 1.136 59.394 58.200 0.096 0.000 1.025 76 S CB -0.209 63.048 63.200 0.095 0.000 0.902 76 S HN 0.370 nan 8.310 nan 0.000 0.440 77 I N 0.986 121.594 120.570 0.063 0.000 2.439 77 I HA -0.092 4.084 4.170 0.011 0.000 0.251 77 I C 2.392 178.489 176.117 -0.033 0.000 1.139 77 I CA 1.349 62.604 61.300 -0.075 0.000 1.438 77 I CB -0.636 37.140 38.000 -0.373 0.000 1.085 77 I HN 0.382 nan 8.210 nan 0.000 0.427 78 T N 0.426 115.051 114.554 0.119 0.000 2.904 78 T HA -0.150 4.206 4.350 0.011 0.000 0.267 78 T C 1.806 176.575 174.700 0.115 0.000 1.059 78 T CA 0.905 63.098 62.100 0.155 0.000 1.137 78 T CB -0.054 68.939 68.868 0.208 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.781 122.243 120.400 0.104 0.000 1.969 79 K HA -0.066 4.261 4.320 0.011 0.000 0.220 79 K C 0.242 176.909 176.600 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 32.287 32.500 0.088 0.000 0.746 79 K HN 0.249 nan 8.250 nan 0.000 0.444 80 N N 2.708 121.481 118.700 0.120 0.000 2.440 80 N HA -0.057 4.690 4.740 0.011 0.000 0.265 80 N C 0.388 176.002 175.510 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 39.149 38.487 0.156 0.000 1.066 80 N HN 0.293 nan 8.380 nan 0.000 0.474 81 L N 1.373 122.766 121.223 0.284 0.000 2.713 81 L HA 0.106 4.453 4.340 0.011 0.000 0.245 81 L C -0.010 176.989 176.870 0.215 0.000 1.169 81 L CA 0.088 55.090 54.840 0.269 0.000 0.962 81 L CB -0.150 42.121 42.059 0.353 0.000 1.161 81 L HN 0.259 nan 8.230 nan 0.000 0.427 82 V N -0.871 119.119 119.914 0.126 0.000 3.048 82 V HA 0.780 4.907 4.120 0.011 0.000 0.303 82 V C -0.878 175.234 176.094 0.031 0.000 1.214 82 V CA -0.671 61.669 62.300 0.066 0.000 0.984 82 V CB 2.248 34.063 31.823 -0.013 0.000 1.054 82 V HN 0.097 nan 8.190 nan 0.000 0.430 83 A N 3.130 125.959 122.820 0.014 0.000 2.587 83 A HA 0.960 5.287 4.320 0.011 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 1.265 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 0.507 4.854 4.340 0.011 0.000 0.258 84 L C -0.180 176.329 176.870 -0.602 0.000 1.025 84 L CA -0.217 54.399 54.840 -0.373 0.000 0.901 84 L CB 0.728 42.468 42.059 -0.533 0.000 1.210 84 L HN 0.709 nan 8.230 nan 0.000 0.457 85 K N 2.653 122.834 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.172 4.320 0.011 0.000 0.272 85 K C 0.213 176.647 176.600 -0.276 0.000 1.001 85 K CA -0.455 55.642 56.287 -0.315 0.000 0.915 85 K CB 1.622 34.011 32.500 -0.184 0.000 1.047 85 K HN 0.458 nan 8.250 nan 0.000 0.458 86 G N 1.901 110.574 108.800 -0.212 0.000 2.543 86 G HA2 0.427 4.394 3.960 0.011 0.000 0.267 86 G HA3 0.427 4.394 3.960 0.011 0.000 0.267 86 G C -2.539 172.300 174.900 -0.103 0.000 1.406 86 G CA -1.506 43.515 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.469 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 62.698 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 0.072 121.282 121.223 -0.022 0.000 2.350 88 L HA 0.910 5.257 4.340 0.011 0.000 0.260 88 L C 0.326 177.193 176.870 -0.005 0.000 1.015 88 L CA -1.547 53.288 54.840 -0.008 0.000 0.821 88 L CB 0.101 42.154 42.059 -0.009 0.000 1.370 88 L HN 0.314 nan 8.230 nan 0.000 0.416 89 A N -0.286 122.536 122.820 0.004 0.000 2.311 89 A HA 0.644 4.971 4.320 0.011 0.000 0.272 89 A C 0.227 177.813 177.584 0.003 0.000 1.438 89 A CA 0.056 52.096 52.037 0.005 0.000 0.819 89 A CB -0.292 18.714 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.155 116.713 114.554 0.007 0.000 3.332 90 T HA 0.459 4.815 4.350 0.011 0.000 0.385 90 T C -2.022 172.693 174.700 0.024 0.000 1.695 90 T CA -0.567 61.537 62.100 0.007 0.000 1.397 90 T CB -0.200 68.666 68.868 -0.002 0.000 1.100 90 T HN 0.561 nan 8.240 nan 0.000 0.669 97 R N 1.365 121.829 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.288 4.340 0.011 0.000 0.293 97 R C -1.372 174.873 176.300 -0.092 0.000 0.724 97 R CA 0.605 56.657 56.100 -0.080 0.000 0.919 97 R CB -1.152 29.109 30.300 -0.066 0.000 1.493 97 R HN 0.340 nan 8.270 nan 0.000 0.391 98 S N 3.179 118.824 115.700 -0.091 0.000 4.039 98 S HA -0.185 4.291 4.470 0.011 0.000 0.484 98 S C 1.403 175.959 174.600 -0.073 0.000 1.094 98 S CA 0.738 58.892 58.200 -0.077 0.000 0.867 98 S CB 0.131 63.285 63.200 -0.077 0.000 0.695 98 S HN 0.597 nan 8.310 nan 0.000 0.468 99 L N 5.737 126.924 121.223 -0.060 0.000 2.046 99 L HA -0.045 4.302 4.340 0.011 0.000 0.208 99 L C 1.909 178.748 176.870 -0.053 0.000 1.077 99 L CA 2.262 57.067 54.840 -0.059 0.000 0.747 99 L CB -0.886 41.151 42.059 -0.036 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.689 117.982 118.700 -0.048 0.000 2.309 100 N HA -0.148 4.599 4.740 0.011 0.000 0.182 100 N C 1.732 177.215 175.510 -0.044 0.000 1.018 100 N CA 1.125 54.147 53.050 -0.046 0.000 0.876 100 N CB -0.364 38.092 38.487 -0.051 0.000 0.972 100 N HN 0.343 nan 8.380 nan 0.000 0.434 101 L N 0.856 122.049 121.223 -0.051 0.000 2.068 101 L HA -0.042 4.304 4.340 0.011 0.000 0.204 101 L C 1.327 178.163 176.870 -0.056 0.000 1.076 101 L CA 1.700 56.512 54.840 -0.048 0.000 0.753 101 L CB -1.353 40.674 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.664 112.843 114.554 -0.077 0.000 3.113 102 T HA -0.107 4.249 4.350 0.011 0.000 0.263 102 T C 1.823 176.457 174.700 -0.110 0.000 1.143 102 T CA 0.371 62.410 62.100 -0.103 0.000 1.090 102 T CB -0.230 68.558 68.868 -0.133 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.026 122.213 121.223 -0.060 0.000 2.131 103 L HA 0.276 4.622 4.340 0.011 0.000 0.206 103 L C 2.614 179.514 176.870 0.050 0.000 1.087 103 L CA 1.278 56.121 54.840 0.004 0.000 0.767 103 L CB -0.490 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 -0.914 119.590 120.500 0.008 0.000 2.093 104 R HA -0.078 4.269 4.340 0.011 0.000 0.224 104 R C 2.143 178.449 176.300 0.009 0.000 1.101 104 R CA 0.896 57.007 56.100 0.018 0.000 0.979 104 R CB -0.171 30.121 30.300 -0.014 0.000 0.877 104 R HN 0.260 nan 8.270 nan 0.000 0.441 105 K N 0.179 120.557 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.253 4.320 0.011 0.000 0.204 105 K C 1.963 178.508 176.600 -0.091 0.000 1.050 105 K CA 1.722 57.983 56.287 -0.044 0.000 0.942 105 K CB 0.059 32.527 32.500 -0.053 0.000 0.724 105 K HN 0.274 nan 8.250 nan 0.000 0.446 106 T N -2.507 111.922 114.554 -0.208 0.000 3.100 106 T HA 0.042 4.398 4.350 0.011 0.000 0.253 106 T C 1.155 175.547 174.700 -0.514 0.000 1.118 106 T CA 0.389 62.253 62.100 -0.394 0.000 1.058 106 T CB -0.053 68.459 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.817 120.765 119.950 -0.004 0.000 2.729 107 F HA 0.473 5.006 4.527 0.011 0.000 0.315 107 F C 1.672 177.484 175.800 0.021 0.000 1.102 107 F CA -0.552 57.450 58.000 0.003 0.000 1.204 107 F CB 0.720 39.705 39.000 -0.025 0.000 1.052 107 F HN 0.286 nan 8.300 nan 0.000 0.551 108 G N 2.207 111.109 108.800 0.170 0.000 2.249 108 G HA2 -0.306 3.660 3.960 0.011 0.000 0.273 108 G HA3 -0.306 3.660 3.960 0.011 0.000 0.273 108 G C 0.027 175.027 174.900 0.167 0.000 1.036 108 G CA -0.156 45.055 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.488 120.771 121.223 0.059 0.000 2.367 109 L HA 0.565 4.911 4.340 0.011 0.000 0.275 109 L C 1.415 178.242 176.870 -0.072 0.000 1.129 109 L CA -0.401 54.362 54.840 -0.128 0.000 0.839 109 L CB 0.368 42.335 42.059 -0.153 0.000 1.133 109 L HN 0.326 nan 8.230 nan 0.000 0.453 110 F N 0.312 120.171 119.950 -0.151 0.000 2.915 110 F HA 0.655 5.189 4.527 0.011 0.000 0.347 110 F C 0.194 175.887 175.800 -0.178 0.000 1.104 110 F CA -0.766 57.153 58.000 -0.135 0.000 1.126 110 F CB 0.151 39.084 39.000 -0.112 0.000 1.145 110 F HN 0.260 nan 8.300 nan 0.000 0.541 111 A N 1.303 123.831 122.820 -0.486 0.000 2.375 111 A HA 0.601 4.928 4.320 0.011 0.000 0.295 111 A C -1.525 175.801 177.584 -0.430 0.000 1.066 111 A CA -0.563 51.248 52.037 -0.377 0.000 0.722 111 A CB 0.599 19.286 19.000 -0.520 0.000 1.206 111 A HN 0.179 nan 8.150 nan 0.000 0.435 112 N N 1.469 120.000 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.224 4.740 0.011 0.000 0.264 112 N C -0.865 174.489 175.510 -0.260 0.000 1.031 112 N CA 0.036 52.925 53.050 -0.268 0.000 0.951 112 N CB 1.197 39.572 38.487 -0.187 0.000 1.101 112 N HN 0.326 nan 8.380 nan 0.000 0.488 113 V N 4.796 124.536 119.914 -0.291 0.000 2.350 113 V HA 0.512 4.639 4.120 0.011 0.000 0.276 113 V C 0.159 176.154 176.094 -0.166 0.000 1.028 113 V CA -0.668 61.476 62.300 -0.259 0.000 0.860 113 V CB 0.882 32.508 31.823 -0.328 0.000 0.990 113 V HN 0.487 nan 8.190 nan 0.000 0.453 114 R N 5.357 125.780 120.500 -0.128 0.000 2.468 114 R HA 0.471 4.818 4.340 0.011 0.000 0.302 114 R C -3.020 173.256 176.300 -0.040 0.000 1.041 114 R CA -1.699 54.355 56.100 -0.076 0.000 0.899 114 R CB 2.702 32.955 30.300 -0.078 0.000 1.167 114 R HN 0.427 nan 8.270 nan 0.000 0.483 115 P HA 0.464 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 -0.783 62.338 63.100 0.034 0.000 0.862 115 P CB 1.923 33.669 31.700 0.076 0.000 1.046 116 A N 2.408 125.246 122.820 0.029 0.000 2.457 116 A HA 0.582 4.908 4.320 0.011 0.000 0.283 116 A C -0.613 177.000 177.584 0.047 0.000 1.166 116 A CA -0.569 51.486 52.037 0.030 0.000 0.740 116 A CB 0.684 19.688 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.702 122.140 120.400 0.063 0.000 2.316 117 K HA 0.586 4.912 4.320 0.011 0.000 0.251 117 K C -0.208 176.445 176.600 0.088 0.000 0.934 117 K CA -0.471 55.860 56.287 0.073 0.000 0.802 117 K CB 1.588 34.133 32.500 0.075 0.000 1.171 117 K HN 0.626 nan 8.250 nan 0.000 0.426 118 S N 2.789 118.545 115.700 0.094 0.000 2.558 118 S HA 0.051 4.527 4.470 0.011 0.000 0.291 118 S C 0.156 174.829 174.600 0.122 0.000 1.306 118 S CA -0.200 58.068 58.200 0.114 0.000 1.056 118 S CB 0.170 63.428 63.200 0.098 0.000 0.836 118 S HN 0.335 nan 8.310 nan 0.000 0.504 119 I N 2.938 123.607 120.570 0.166 0.000 2.359 119 I HA 0.217 4.393 4.170 0.011 0.000 0.294 119 I C 0.669 176.885 176.117 0.165 0.000 0.987 119 I CA -0.698 60.702 61.300 0.167 0.000 1.225 119 I CB 1.161 39.276 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.207 124.483 120.200 0.127 0.000 2.415 120 E HA 0.204 4.561 4.350 0.011 0.000 0.260 120 E C 1.022 177.702 176.600 0.133 0.000 1.016 120 E CA 0.571 57.036 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 3.569 112.443 108.800 0.122 0.000 2.141 121 G HA2 -0.296 3.670 3.960 0.011 0.000 0.242 121 G HA3 -0.296 3.670 3.960 0.011 0.000 0.242 121 G C -0.216 174.810 174.900 0.211 0.000 0.982 121 G CA 0.110 45.288 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.098 121.072 119.950 0.040 0.000 2.500 122 F HA 0.746 5.279 4.527 0.010 0.000 0.349 122 F C -0.146 175.674 175.800 0.033 0.000 1.127 122 F CA -2.040 55.981 58.000 0.035 0.000 0.998 122 F CB 1.502 40.524 39.000 0.036 0.000 1.237 122 F HN -0.083 nan 8.300 nan 0.000 0.439 123 K N 4.116 124.245 120.400 -0.451 0.000 2.285 123 K HA 0.393 4.719 4.320 0.011 0.000 0.286 123 K C -0.026 176.237 176.600 -0.562 0.000 1.072 123 K CA -0.038 56.027 56.287 -0.371 0.000 0.913 123 K CB 0.540 32.918 32.500 -0.203 0.000 1.067 123 K HN 0.742 nan 8.250 nan 0.000 0.479 124 T N -0.673 113.665 114.554 -0.359 0.000 2.927 124 T HA 0.279 4.635 4.350 0.011 0.000 0.286 124 T C 0.993 175.622 174.700 -0.117 0.000 1.040 124 T CA -0.619 61.343 62.100 -0.230 0.000 1.010 124 T CB 1.227 70.042 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.261 114.237 114.554 -0.093 0.000 2.867 125 T HA 0.044 4.400 4.350 0.011 0.000 0.268 125 T C -0.004 174.503 174.700 -0.322 0.000 1.057 125 T CA 1.296 63.261 62.100 -0.225 0.000 1.136 125 T CB -0.585 68.096 68.868 -0.313 0.000 0.874 125 T HN 0.602 nan 8.240 nan 0.000 0.466 126 Y N 1.441 121.727 120.300 -0.023 0.000 2.361 126 Y HA 0.492 5.049 4.550 0.011 0.000 0.332 126 Y C 0.624 176.523 175.900 -0.001 0.000 1.101 126 Y CA -1.096 57.001 58.100 -0.005 0.000 1.137 126 Y CB 1.029 39.493 38.460 0.008 0.000 1.207 126 Y HN 0.047 nan 8.280 nan 0.000 0.463 127 E N 0.598 120.885 120.200 0.145 0.000 2.299 127 E HA 0.308 4.665 4.350 0.011 0.000 0.265 127 E C -0.768 175.888 176.600 0.093 0.000 0.911 127 E CA -1.123 55.329 56.400 0.086 0.000 0.789 127 E CB 1.685 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 -0.718 118.026 118.700 0.074 0.000 2.693 128 N HA -0.201 4.545 4.740 0.011 0.000 0.249 128 N C -0.312 175.246 175.510 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 0.371 120.338 119.914 0.089 0.000 2.405 129 V HA 0.309 4.435 4.120 0.011 0.000 0.264 129 V C -0.240 175.898 176.094 0.073 0.000 1.048 129 V CA 0.022 62.371 62.300 0.081 0.000 0.966 129 V CB 1.381 33.247 31.823 0.071 0.000 1.015 129 V HN 0.187 nan 8.190 nan 0.000 0.477 130 D N 6.368 126.813 120.400 0.076 0.000 2.421 130 D HA 0.425 5.071 4.640 0.011 0.000 0.254 130 D C -0.992 175.356 176.300 0.079 0.000 1.238 130 D CA -0.173 53.871 54.000 0.074 0.000 0.919 130 D CB 1.065 41.908 40.800 0.072 0.000 1.152 130 D HN 0.598 nan 8.370 nan 0.000 0.552 131 L N 2.247 123.508 121.223 0.063 0.000 2.362 131 L HA 0.691 5.037 4.340 0.011 0.000 0.271 131 L C -0.576 176.325 176.870 0.051 0.000 1.002 131 L CA -1.135 53.736 54.840 0.052 0.000 0.818 131 L CB 2.522 44.584 42.059 0.004 0.000 1.298 131 L HN 0.029 nan 8.230 nan 0.000 0.420 132 V N 3.791 123.739 119.914 0.056 0.000 2.577 132 V HA 0.521 4.648 4.120 0.011 0.000 0.303 132 V C -0.801 175.298 176.094 0.009 0.000 1.042 132 V CA -0.468 61.864 62.300 0.053 0.000 0.872 132 V CB 2.409 34.311 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.757 126.959 121.223 -0.036 0.000 2.438 133 L HA 0.724 5.070 4.340 0.011 0.000 0.270 133 L C -1.617 175.200 176.870 -0.089 0.000 0.972 133 L CA -0.500 54.306 54.840 -0.056 0.000 0.831 133 L CB 1.850 43.870 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.858 125.384 120.570 -0.072 0.000 2.377 134 I HA 0.500 4.676 4.170 0.011 0.000 0.293 134 I C -0.143 175.949 176.117 -0.042 0.000 0.987 134 I CA -0.055 61.196 61.300 -0.081 0.000 1.185 134 I CB 1.590 39.569 38.000 -0.035 0.000 1.341 134 I HN 0.545 nan 8.210 nan 0.000 0.455 135 R N 5.143 125.599 120.500 -0.074 0.000 2.534 135 R HA 0.381 4.728 4.340 0.011 0.000 0.301 135 R C -0.651 175.617 176.300 -0.053 0.000 0.961 135 R CA -0.673 55.387 56.100 -0.067 0.000 0.871 135 R CB 1.368 31.602 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.797 122.984 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.325 4.350 0.011 0.000 0.266 136 E C -0.764 175.792 176.600 -0.072 0.000 1.031 136 E CA 0.268 56.672 56.400 0.007 0.000 0.911 136 E CB 0.755 30.474 29.700 0.033 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.769 121.451 118.700 -0.029 0.000 2.416 137 N HA 0.140 4.886 4.740 0.011 0.000 0.267 137 N C -0.214 175.295 175.510 -0.003 0.000 1.294 137 N CA 0.022 53.041 53.050 -0.051 0.000 0.891 137 N CB 0.694 39.135 38.487 -0.075 0.000 1.238 137 N HN 0.263 nan 8.380 nan 0.000 0.508 138 T N -1.088 113.472 114.554 0.010 0.000 3.221 138 T HA 0.136 4.493 4.350 0.011 0.000 0.250 138 T C 0.671 175.380 174.700 0.015 0.000 0.988 138 T CA 0.404 62.524 62.100 0.033 0.000 1.163 138 T CB 1.056 69.958 68.868 0.056 0.000 1.098 138 T HN 0.410 nan 8.240 nan 0.000 0.422 139 E N -0.178 120.018 120.200 -0.008 0.000 3.530 139 E HA 0.640 4.996 4.350 0.011 0.000 0.175 139 E C 0.835 177.399 176.600 -0.061 0.000 0.861 139 E CA -0.540 55.852 56.400 -0.013 0.000 1.136 139 E CB -0.065 29.633 29.700 -0.004 0.000 1.859 139 E HN 0.316 nan 8.360 nan 0.000 0.369 140 G N 0.641 109.397 108.800 -0.072 0.000 2.562 140 G HA2 -0.359 3.608 3.960 0.011 0.000 0.250 140 G HA3 -0.359 3.608 3.960 0.011 0.000 0.250 140 G C 0.441 175.293 174.900 -0.080 0.000 1.269 140 G CA 0.535 45.554 45.100 -0.136 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.444 119.686 120.200 -0.116 0.000 2.273 141 E HA -0.064 4.292 4.350 0.011 0.000 0.198 141 E C 1.390 178.165 176.600 0.291 0.000 1.002 141 E CA 1.773 58.206 56.400 0.054 0.000 0.828 141 E CB -0.148 29.584 29.700 0.052 0.000 0.747 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 Y N 0.111 120.346 120.300 -0.108 0.000 2.746 142 Y HA 0.284 4.840 4.550 0.010 0.000 0.312 142 Y C 0.252 176.107 175.900 -0.074 0.000 1.117 142 Y CA -1.230 56.815 58.100 -0.090 0.000 1.324 142 Y CB -0.901 37.505 38.460 -0.091 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.672 114.071 115.700 0.071 0.000 2.610 143 S HA 0.433 4.909 4.470 0.011 0.000 0.273 143 S C 1.528 176.117 174.600 -0.019 0.000 1.274 143 S CA -0.213 57.996 58.200 0.016 0.000 1.023 143 S CB 1.778 64.979 63.200 0.002 0.000 0.962 143 S HN 0.448 nan 8.310 nan 0.000 0.523 144 G N 0.561 109.340 108.800 -0.035 0.000 2.708 144 G HA2 0.092 4.058 3.960 0.011 0.000 0.210 144 G HA3 0.092 4.058 3.960 0.011 0.000 0.210 144 G C 0.325 175.168 174.900 -0.095 0.000 1.141 144 G CA -0.146 44.916 45.100 -0.062 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.962 122.474 120.570 -0.098 0.000 2.329 145 I HA 0.244 4.420 4.170 0.011 0.000 0.295 145 I C -0.063 175.922 176.117 -0.219 0.000 1.109 145 I CA -0.093 61.107 61.300 -0.166 0.000 1.297 145 I CB 0.192 38.129 38.000 -0.105 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.560 125.563 120.200 -0.328 0.000 2.383 146 E HA 0.583 4.940 4.350 0.011 0.000 0.275 146 E C -1.299 175.058 176.600 -0.404 0.000 0.918 146 E CA -1.037 55.190 56.400 -0.289 0.000 0.764 146 E CB 2.300 31.919 29.700 -0.135 0.000 1.252 146 E HN 0.365 nan 8.360 nan 0.000 0.449 147 H N 1.121 120.187 119.070 -0.008 0.000 2.806 147 H HA 0.426 4.988 4.556 0.010 0.000 0.367 147 H C -0.737 174.588 175.328 -0.005 0.000 1.136 147 H CA -0.863 55.182 56.048 -0.005 0.000 1.178 147 H CB 1.835 31.595 29.762 -0.003 0.000 1.718 147 H HN 0.479 nan 8.280 nan 0.000 0.540 148 I N 3.275 123.933 120.570 0.147 0.000 2.282 148 I HA -0.012 4.164 4.170 0.011 0.000 0.290 148 I C 1.806 177.955 176.117 0.053 0.000 1.090 148 I CA -0.315 61.028 61.300 0.073 0.000 1.231 148 I CB 0.954 38.983 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.751 124.691 119.914 0.043 0.000 2.809 149 V HA -0.011 4.115 4.120 0.011 0.000 0.256 149 V C 0.653 176.749 176.094 0.003 0.000 1.080 149 V CA 0.944 63.252 62.300 0.013 0.000 1.102 149 V CB -0.595 31.236 31.823 0.014 0.000 0.705 149 V HN 0.926 nan 8.190 nan 0.000 0.475 150 C N -5.985 113.320 119.300 0.009 0.000 3.176 150 C HA 0.527 4.993 4.460 0.011 0.000 0.343 150 C C -1.626 173.368 174.990 0.007 0.000 1.332 150 C CA -0.327 58.694 59.018 0.005 0.000 1.200 150 C CB 0.423 28.163 27.740 0.001 0.000 1.440 150 C HN 0.214 nan 8.230 nan 0.000 0.458 151 P HA -0.138 nan 4.420 nan 0.000 0.221 151 P C 1.106 178.409 177.300 0.006 0.000 0.967 151 P CA 3.404 66.507 63.100 0.005 0.000 1.038 151 P CB -0.301 31.401 31.700 0.003 0.000 0.731 152 G N -2.134 106.669 108.800 0.005 0.000 3.820 152 G HA2 0.401 4.368 3.960 0.011 0.000 0.293 152 G HA3 0.401 4.368 3.960 0.011 0.000 0.293 152 G C -0.694 174.209 174.900 0.006 0.000 1.152 152 G CA 0.001 45.104 45.100 0.005 0.000 0.921 152 G HN 0.207 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 0.504 4.631 4.120 0.011 0.000 0.299 153 V C -0.618 175.488 176.094 0.019 0.000 1.034 153 V CA -0.720 61.587 62.300 0.012 0.000 0.863 153 V CB 2.003 33.833 31.823 0.012 0.000 0.999 153 V HN -0.022 nan 8.190 nan 0.000 0.423 154 V N 4.327 124.252 119.914 0.018 0.000 2.769 154 V HA 0.543 4.670 4.120 0.011 0.000 0.312 154 V C -0.552 175.558 176.094 0.026 0.000 1.061 154 V CA -0.602 61.712 62.300 0.024 0.000 0.931 154 V CB 2.211 34.039 31.823 0.009 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.572 121.397 119.800 0.041 0.000 2.325 155 Q HA 0.531 4.877 4.340 0.011 0.000 0.270 155 Q C -1.073 174.930 176.000 0.005 0.000 1.020 155 Q CA -0.315 55.510 55.803 0.037 0.000 0.785 155 Q CB 2.198 30.983 28.738 0.078 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.152 118.847 115.700 -0.009 0.000 2.462 156 S HA 0.519 4.996 4.470 0.011 0.000 0.294 156 S C -0.253 174.335 174.600 -0.020 0.000 1.144 156 S CA -0.516 57.665 58.200 -0.032 0.000 1.088 156 S CB 0.612 63.792 63.200 -0.033 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.133 123.684 120.570 -0.031 0.000 2.339 157 I HA 0.328 4.504 4.170 0.011 0.000 0.290 157 I C 0.188 176.297 176.117 -0.013 0.000 0.994 157 I CA -0.546 60.747 61.300 -0.012 0.000 1.191 157 I CB 1.239 39.238 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.910 127.304 120.400 -0.010 0.000 2.276 158 K HA 0.407 4.734 4.320 0.011 0.000 0.285 158 K C -1.311 175.280 176.600 -0.015 0.000 1.062 158 K CA -0.601 55.673 56.287 -0.022 0.000 0.918 158 K CB 1.029 33.505 32.500 -0.040 0.000 1.055 158 K HN 0.389 nan 8.250 nan 0.000 0.477 159 L N 6.807 128.019 121.223 -0.017 0.000 2.313 159 L HA 0.510 4.856 4.340 0.011 0.000 0.283 159 L C -1.260 175.608 176.870 -0.004 0.000 1.013 159 L CA -0.450 54.388 54.840 -0.003 0.000 0.816 159 L CB 1.130 43.190 42.059 0.002 0.000 1.236 159 L HN 0.669 nan 8.230 nan 0.000 0.419 160 I N 4.479 125.059 120.570 0.016 0.000 2.512 160 I HA 0.393 4.569 4.170 0.011 0.000 0.287 160 I C -0.463 175.689 176.117 0.057 0.000 1.069 160 I CA -0.381 60.945 61.300 0.043 0.000 1.056 160 I CB 2.340 40.374 38.000 0.056 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.918 116.509 114.554 0.062 0.000 2.924 161 T HA 0.422 4.778 4.350 0.011 0.000 0.291 161 T C 0.866 175.597 174.700 0.052 0.000 1.045 161 T CA -0.851 61.277 62.100 0.047 0.000 1.015 161 T CB 2.229 71.114 68.868 0.028 0.000 1.103 161 T HN 0.770 nan 8.240 nan 0.000 0.496 162 R N 0.789 121.309 120.500 0.033 0.000 2.090 162 R HA -0.052 4.295 4.340 0.011 0.000 0.228 162 R C 0.956 177.258 176.300 0.004 0.000 1.110 162 R CA 1.424 57.536 56.100 0.019 0.000 0.973 162 R CB -0.709 29.599 30.300 0.013 0.000 0.869 162 R HN 0.586 nan 8.270 nan 0.000 0.440 163 D N 1.217 121.618 120.400 0.001 0.000 2.104 163 D HA -0.122 4.524 4.640 0.011 0.000 0.194 163 D C 1.919 178.195 176.300 -0.039 0.000 0.994 163 D CA 2.071 56.062 54.000 -0.014 0.000 0.830 163 D CB -0.247 40.546 40.800 -0.012 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 A N -0.125 122.680 122.820 -0.025 0.000 1.929 164 A HA -0.081 4.246 4.320 0.011 0.000 0.216 164 A C 2.392 179.964 177.584 -0.019 0.000 1.176 164 A CA 1.541 53.551 52.037 -0.044 0.000 0.628 164 A CB -0.417 18.584 19.000 0.001 0.000 0.816 164 A HN 0.132 nan 8.150 nan 0.000 0.444 165 S N -0.794 114.925 115.700 0.030 0.000 2.345 165 S HA -0.147 4.329 4.470 0.011 0.000 0.220 165 S C 1.940 176.486 174.600 -0.091 0.000 1.031 165 S CA 1.304 59.515 58.200 0.017 0.000 0.996 165 S CB -0.283 62.924 63.200 0.012 0.000 0.882 165 S HN 0.726 nan 8.310 nan 0.000 0.445 166 E N 1.420 121.582 120.200 -0.063 0.000 2.086 166 E HA -0.290 4.066 4.350 0.011 0.000 0.205 166 E C 2.183 178.778 176.600 -0.008 0.000 1.027 166 E CA 1.657 58.039 56.400 -0.029 0.000 0.830 166 E CB -0.163 29.535 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.024 120.437 120.500 -0.066 0.000 2.236 167 R HA -0.038 4.308 4.340 0.011 0.000 0.208 167 R C 1.853 178.153 176.300 -0.001 0.000 1.036 167 R CA 1.127 57.167 56.100 -0.099 0.000 1.001 167 R CB 0.037 30.112 30.300 -0.374 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.291 121.221 119.914 0.025 0.000 2.331 168 V HA -0.098 4.029 4.120 0.011 0.000 0.242 168 V C 2.466 178.632 176.094 0.119 0.000 1.034 168 V CA 1.120 63.518 62.300 0.163 0.000 1.027 168 V CB -0.407 31.515 31.823 0.166 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.213 120.355 120.570 -0.004 0.000 2.248 169 I HA -0.259 3.918 4.170 0.011 0.000 0.248 169 I C 2.890 179.030 176.117 0.039 0.000 1.107 169 I CA 1.586 62.837 61.300 -0.082 0.000 1.373 169 I CB -0.428 37.468 38.000 -0.174 0.000 1.055 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.007 120.594 120.500 0.144 0.000 2.075 170 R HA -0.232 4.114 4.340 0.011 0.000 0.230 170 R C 2.427 178.811 176.300 0.140 0.000 1.140 170 R CA 2.067 58.278 56.100 0.186 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 1.250 121.616 120.300 0.110 0.000 2.283 171 Y HA -0.323 4.233 4.550 0.010 0.000 0.285 171 Y C 2.148 178.092 175.900 0.074 0.000 1.176 171 Y CA 1.537 59.711 58.100 0.122 0.000 1.229 171 Y CB -0.138 38.409 38.460 0.146 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.487 122.406 122.820 0.122 0.000 1.872 172 A HA -0.113 4.213 4.320 0.011 0.000 0.214 172 A C 2.058 179.568 177.584 -0.123 0.000 1.187 172 A CA 1.389 53.417 52.037 -0.015 0.000 0.614 172 A CB -1.320 17.605 19.000 -0.125 0.000 0.826 172 A HN 0.515 nan 8.150 nan 0.000 0.442 173 F N 0.373 120.192 119.950 -0.218 0.000 2.095 173 F HA -0.203 4.330 4.527 0.010 0.000 0.298 173 F C 2.574 178.172 175.800 -0.335 0.000 1.104 173 F CA 1.863 59.624 58.000 -0.399 0.000 1.232 173 F CB -0.138 38.257 39.000 -1.008 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.398 118.723 120.200 -0.132 0.000 2.152 174 E HA -0.229 4.127 4.350 0.011 0.000 0.192 174 E C 1.746 178.286 176.600 -0.100 0.000 0.983 174 E CA 1.001 57.356 56.400 -0.075 0.000 0.818 174 E CB -0.243 29.435 29.700 -0.038 0.000 0.758 174 E HN 0.516 nan 8.360 nan 0.000 0.467 175 Y N 0.983 121.109 120.300 -0.290 0.000 2.243 175 Y HA -0.047 4.509 4.550 0.011 0.000 0.293 175 Y C 2.252 178.094 175.900 -0.098 0.000 1.124 175 Y CA 1.077 59.023 58.100 -0.257 0.000 1.159 175 Y CB -0.140 38.143 38.460 -0.296 0.000 1.008 175 Y HN -0.020 nan 8.280 nan 0.000 0.527 176 A N 0.987 123.869 122.820 0.103 0.000 1.908 176 A HA -0.253 4.073 4.320 0.011 0.000 0.218 176 A C 2.359 179.943 177.584 -0.000 0.000 1.181 176 A CA 2.006 54.082 52.037 0.064 0.000 0.627 176 A CB -0.861 18.173 19.000 0.057 0.000 0.818 176 A HN 0.563 nan 8.150 nan 0.000 0.445 177 R N -0.238 120.263 120.500 0.002 0.000 2.081 177 R HA -0.060 4.286 4.340 0.011 0.000 0.235 177 R C 2.099 178.366 176.300 -0.055 0.000 1.131 177 R CA 1.496 57.598 56.100 0.003 0.000 0.960 177 R CB -0.452 29.876 30.300 0.047 0.000 0.856 177 R HN 0.386 nan 8.270 nan 0.000 0.436 178 A N 1.319 124.063 122.820 -0.126 0.000 2.172 178 A HA -0.010 4.316 4.320 0.011 0.000 0.216 178 A C 1.818 179.272 177.584 -0.217 0.000 1.154 178 A CA 1.148 53.079 52.037 -0.176 0.000 0.701 178 A CB -0.398 18.459 19.000 -0.238 0.000 0.789 178 A HN 0.644 nan 8.150 nan 0.000 0.465 179 I N -6.225 114.211 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.692 4.170 0.011 0.000 0.325 179 I C 0.856 176.930 176.117 -0.072 0.000 1.471 179 I CA 0.183 61.379 61.300 -0.173 0.000 1.133 179 I CB 0.044 37.902 38.000 -0.236 0.000 1.184 179 I HN 0.216 nan 8.210 nan 0.000 0.451 180 G N 2.573 111.343 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.713 3.960 0.011 0.000 0.287 180 G HA3 -0.254 3.713 3.960 0.011 0.000 0.287 180 G C -0.126 174.777 174.900 0.005 0.000 1.075 180 G CA -0.148 44.943 45.100 -0.014 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.053 120.456 120.500 0.016 0.000 2.445 181 R HA 0.377 4.723 4.340 0.011 0.000 0.308 181 R C -1.340 174.987 176.300 0.044 0.000 0.961 181 R CA -1.709 54.412 56.100 0.035 0.000 0.862 181 R CB 2.163 32.494 30.300 0.052 0.000 1.144 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 P HA -0.080 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.431 177.300 0.066 0.000 1.152 182 P CA 0.883 64.013 63.100 0.051 0.000 0.826 182 P CB 0.540 32.262 31.700 0.036 0.000 0.790 183 R N -0.141 120.392 120.500 0.054 0.000 2.486 183 R HA 0.536 4.883 4.340 0.011 0.000 0.286 183 R C -1.231 175.097 176.300 0.047 0.000 0.999 183 R CA -0.641 55.492 56.100 0.054 0.000 0.993 183 R CB 1.526 31.847 30.300 0.035 0.000 1.084 183 R HN -0.136 nan 8.270 nan 0.000 0.487 184 V N 6.059 125.990 119.914 0.028 0.000 2.612 184 V HA 0.453 4.579 4.120 0.011 0.000 0.301 184 V C -1.148 174.916 176.094 -0.050 0.000 1.059 184 V CA -0.573 61.693 62.300 -0.055 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 4.661 4.170 0.011 0.000 0.292 185 I C -0.302 175.839 176.117 0.039 0.000 0.989 185 I CA -1.040 60.288 61.300 0.046 0.000 1.188 185 I CB 1.826 39.900 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.185 127.139 119.914 0.068 0.000 2.339 186 V HA 0.151 4.278 4.120 0.011 0.000 0.261 186 V C 0.414 176.637 176.094 0.215 0.000 1.058 186 V CA -0.555 61.829 62.300 0.140 0.000 0.897 186 V CB 1.118 33.006 31.823 0.108 0.000 1.052 186 V HN 0.450 nan 8.190 nan 0.000 0.480 187 V N 6.708 126.720 119.914 0.163 0.000 2.555 187 V HA 0.438 4.565 4.120 0.011 0.000 0.286 187 V C 0.166 176.290 176.094 0.050 0.000 1.044 187 V CA 0.091 62.419 62.300 0.048 0.000 1.026 187 V CB 0.399 32.183 31.823 -0.064 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.816 121.758 119.070 -0.214 0.000 3.054 188 H HA 0.732 5.293 4.556 0.008 0.000 0.271 188 H C -0.645 174.495 175.328 -0.314 0.000 1.551 188 H CA -1.116 54.800 56.048 -0.219 0.000 1.196 188 H CB 1.569 31.337 29.762 0.010 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.311 119.995 120.400 -0.156 0.000 3.307 189 K HA 0.319 4.645 4.320 0.011 0.000 0.188 189 K C -0.094 176.578 176.600 0.121 0.000 1.063 189 K CA 0.201 56.387 56.287 -0.167 0.000 0.949 189 K CB 0.194 32.608 32.500 -0.142 0.000 0.707 189 K HN 0.531 nan 8.250 nan 0.000 0.441 190 S N -0.417 115.547 115.700 0.440 0.000 2.461 190 S HA -0.163 4.314 4.470 0.011 0.000 0.246 190 S C 1.354 176.042 174.600 0.147 0.000 1.007 190 S CA 1.876 60.238 58.200 0.270 0.000 0.976 190 S CB -0.259 63.077 63.200 0.227 0.000 0.763 190 S HN 0.573 nan 8.310 nan 0.000 0.508 191 T N 2.361 116.979 114.554 0.107 0.000 2.652 191 T HA -0.059 4.298 4.350 0.011 0.000 0.267 191 T C 1.734 176.462 174.700 0.046 0.000 1.039 191 T CA 1.558 63.691 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 4.425 4.170 0.011 0.000 0.331 192 I C 0.065 176.214 176.117 0.052 0.000 1.322 192 I CA 0.296 61.620 61.300 0.040 0.000 1.149 192 I CB -0.139 37.879 38.000 0.028 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.088 121.932 119.800 0.072 0.000 2.819 193 Q HA 0.309 4.656 4.340 0.011 0.000 0.392 193 Q C 0.717 176.768 176.000 0.084 0.000 1.088 193 Q CA -0.534 55.316 55.803 0.078 0.000 1.062 193 Q CB 0.882 29.680 28.738 0.101 0.000 1.369 193 Q HN 0.311 nan 8.270 nan 0.000 0.434 194 R N 0.607 121.148 120.500 0.068 0.000 2.136 194 R HA -0.178 4.169 4.340 0.011 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 0.065 0.000 0.937 194 R CB -0.559 29.770 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.430 120.826 121.223 0.055 0.000 2.023 195 L HA -0.090 4.257 4.340 0.011 0.000 0.205 195 L C 2.671 179.580 176.870 0.065 0.000 1.073 195 L CA 1.267 56.138 54.840 0.052 0.000 0.745 195 L CB -0.785 41.299 42.059 0.042 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.376 123.235 122.820 0.065 0.000 1.834 196 A HA -0.255 4.072 4.320 0.011 0.000 0.216 196 A C 1.900 179.547 177.584 0.106 0.000 1.203 196 A CA 2.255 54.334 52.037 0.069 0.000 0.621 196 A CB -0.771 18.256 19.000 0.045 0.000 0.841 196 A HN 0.352 nan 8.150 nan 0.000 0.446 197 D N -0.635 119.840 120.400 0.124 0.000 2.219 197 D HA 0.005 4.651 4.640 0.011 0.000 0.205 197 D C 2.032 178.437 176.300 0.175 0.000 0.970 197 D CA 1.180 55.288 54.000 0.181 0.000 0.851 197 D CB -0.644 40.294 40.800 0.230 0.000 0.943 197 D HN 0.440 nan 8.370 nan 0.000 0.488 198 G N 0.979 109.850 108.800 0.118 0.000 2.440 198 G HA2 -0.247 3.719 3.960 0.011 0.000 0.218 198 G HA3 -0.247 3.719 3.960 0.011 0.000 0.218 198 G C 1.532 176.477 174.900 0.075 0.000 1.154 198 G CA 0.664 45.807 45.100 0.071 0.000 0.767 198 G HN 0.258 nan 8.290 nan 0.000 0.552 199 L N -0.270 121.012 121.223 0.098 0.000 2.017 199 L HA 0.093 4.439 4.340 0.011 0.000 0.208 199 L C 2.433 179.376 176.870 0.121 0.000 1.073 199 L CA 1.563 56.458 54.840 0.092 0.000 0.745 199 L CB -0.972 41.142 42.059 0.091 0.000 0.894 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 F N -0.682 119.279 119.950 0.019 0.000 2.069 200 F HA -0.259 4.274 4.527 0.009 0.000 0.298 200 F C 2.380 178.183 175.800 0.004 0.000 1.113 200 F CA 2.185 60.198 58.000 0.022 0.000 1.214 200 F CB -0.587 38.440 39.000 0.046 0.000 0.978 200 F HN -0.073 nan 8.300 nan 0.000 0.474 201 V N 0.766 120.762 119.914 0.138 0.000 2.287 201 V HA -0.362 3.764 4.120 0.011 0.000 0.248 201 V C 2.214 178.281 176.094 -0.045 0.000 1.053 201 V CA 2.264 64.553 62.300 -0.019 0.000 1.027 201 V CB -0.771 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 0.036 118.724 118.700 -0.020 0.000 2.104 202 N HA -0.143 4.604 4.740 0.011 0.000 0.190 202 N C 1.740 177.240 175.510 -0.016 0.000 1.024 202 N CA 1.432 54.475 53.050 -0.012 0.000 0.853 202 N CB -0.671 37.817 38.487 0.002 0.000 1.008 202 N HN 0.348 nan 8.380 nan 0.000 0.424 203 V N 1.500 121.390 119.914 -0.039 0.000 2.392 203 V HA -0.215 3.912 4.120 0.011 0.000 0.249 203 V C 2.349 178.422 176.094 -0.035 0.000 1.059 203 V CA 1.802 64.071 62.300 -0.051 0.000 1.051 203 V CB -0.877 30.887 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 -0.079 0.000 1.873 204 A HA -0.198 4.128 4.320 0.011 0.000 0.215 204 A C 2.291 179.960 177.584 0.142 0.000 1.186 204 A CA 1.697 53.755 52.037 0.035 0.000 0.616 204 A CB -0.416 18.537 19.000 -0.079 0.000 0.823 204 A HN 0.500 nan 8.150 nan 0.000 0.442 205 K N -0.736 119.702 120.400 0.064 0.000 2.103 205 K HA -0.198 4.128 4.320 0.011 0.000 0.207 205 K C 2.057 178.689 176.600 0.054 0.000 1.048 205 K CA 1.615 57.941 56.287 0.065 0.000 0.930 205 K CB -0.061 32.455 32.500 0.026 0.000 0.716 205 K HN 0.484 nan 8.250 nan 0.000 0.444 206 E N 1.220 121.443 120.200 0.039 0.000 2.112 206 E HA -0.046 4.310 4.350 0.011 0.000 0.190 206 E C 1.801 178.413 176.600 0.020 0.000 0.979 206 E CA 0.789 57.202 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 0.122 121.383 121.223 0.064 0.000 2.141 207 L HA -0.130 4.217 4.340 0.011 0.000 0.209 207 L C 2.478 179.299 176.870 -0.082 0.000 1.094 207 L CA 1.127 56.008 54.840 0.068 0.000 0.763 207 L CB -0.574 41.623 42.059 0.230 0.000 0.908 207 L HN 0.211 nan 8.230 nan 0.000 0.437 208 S N 0.955 116.635 115.700 -0.033 0.000 2.399 208 S HA -0.309 4.167 4.470 0.011 0.000 0.235 208 S C 2.072 176.572 174.600 -0.166 0.000 1.063 208 S CA 2.313 60.442 58.200 -0.118 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 1.125 121.464 120.400 -0.102 0.000 2.097 209 K HA -0.125 4.202 4.320 0.011 0.000 0.205 209 K C 1.647 178.147 176.600 -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 -0.178 119.871 120.200 -0.252 0.000 2.365 210 E HA -0.045 4.311 4.350 0.011 0.000 0.188 210 E C -0.862 175.284 176.600 -0.758 0.000 1.102 210 E CA -0.255 55.889 56.400 -0.428 0.000 0.927 210 E CB -0.213 29.222 29.700 -0.441 0.000 1.073 210 E HN 0.425 nan 8.360 nan 0.000 0.467 211 Y N -0.395 119.716 120.300 -0.315 0.000 2.516 211 Y HA 0.281 4.837 4.550 0.010 0.000 0.329 211 Y C -2.187 173.592 175.900 -0.202 0.000 1.095 211 Y CA -2.076 55.841 58.100 -0.304 0.000 1.213 211 Y CB 1.737 39.850 38.460 -0.579 0.000 1.109 211 Y HN 0.078 nan 8.280 nan 0.000 0.630 212 P HA -0.063 nan 4.420 nan 0.000 0.231 212 P C 0.890 178.207 177.300 0.029 0.000 1.168 212 P CA 1.115 64.209 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 -0.939 119.491 120.400 0.049 0.000 2.224 213 D HA -0.057 4.589 4.640 0.011 0.000 0.205 213 D C 0.588 176.938 176.300 0.084 0.000 0.965 213 D CA 0.797 54.832 54.000 0.059 0.000 0.852 213 D CB -0.414 40.421 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.202 122.501 121.223 0.126 0.000 2.343 214 L HA 0.347 4.693 4.340 0.011 0.000 0.275 214 L C 0.245 177.218 176.870 0.171 0.000 1.056 214 L CA -0.237 54.707 54.840 0.173 0.000 0.804 214 L CB 1.346 43.588 42.059 0.304 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.177 117.820 114.554 0.149 0.000 2.767 215 T HA 0.449 4.805 4.350 0.011 0.000 0.284 215 T C -0.151 174.643 174.700 0.158 0.000 0.973 215 T CA -0.441 61.737 62.100 0.131 0.000 0.996 215 T CB 1.493 70.409 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 3.992 125.325 121.223 0.184 0.000 2.265 216 L HA 0.438 4.784 4.340 0.011 0.000 0.288 216 L C -0.061 176.867 176.870 0.097 0.000 1.058 216 L CA 0.156 55.097 54.840 0.168 0.000 0.809 216 L CB 0.245 42.456 42.059 0.252 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.335 122.577 120.200 0.071 0.000 2.263 217 E HA 0.612 4.969 4.350 0.011 0.000 0.264 217 E C -0.860 175.785 176.600 0.075 0.000 0.923 217 E CA -0.803 55.637 56.400 0.067 0.000 0.802 217 E CB 1.777 31.514 29.700 0.061 0.000 1.228 217 E HN 0.638 nan 8.360 nan 0.000 0.417 218 T N -1.197 113.411 114.554 0.090 0.000 2.824 218 T HA 0.554 4.910 4.350 0.011 0.000 0.282 218 T C -0.501 174.315 174.700 0.195 0.000 0.993 218 T CA -0.850 61.332 62.100 0.136 0.000 0.967 218 T CB 1.757 70.665 68.868 0.067 0.000 0.960 218 T HN 0.444 nan 8.240 nan 0.000 0.441 219 E N 2.305 122.643 120.200 0.230 0.000 2.314 219 E HA 0.524 4.880 4.350 0.011 0.000 0.272 219 E C -0.884 175.641 176.600 -0.125 0.000 0.884 219 E CA -0.916 55.539 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 4.653 125.710 121.223 -0.277 0.000 2.397 220 L HA 0.154 4.500 4.340 0.011 0.000 0.271 220 L C 1.288 177.967 176.870 -0.319 0.000 1.148 220 L CA -0.370 54.187 54.840 -0.473 0.000 0.825 220 L CB 0.330 42.185 42.059 -0.339 0.000 1.117 220 L HN 0.699 nan 8.230 nan 0.000 0.456 221 I N -0.076 120.248 120.570 -0.409 0.000 2.236 221 I HA -0.291 3.886 4.170 0.011 0.000 0.249 221 I C 1.604 177.603 176.117 -0.197 0.000 1.102 221 I CA 1.319 62.427 61.300 -0.320 0.000 1.365 221 I CB -0.905 36.858 38.000 -0.396 0.000 1.051 221 I HN 0.643 nan 8.210 nan 0.000 0.420 222 D N 1.173 121.462 120.400 -0.183 0.000 2.268 222 D HA -0.264 4.383 4.640 0.011 0.000 0.189 222 D C 1.953 178.205 176.300 -0.079 0.000 1.010 222 D CA 2.448 56.381 54.000 -0.112 0.000 0.862 222 D CB -0.425 40.314 40.800 -0.102 0.000 0.943 222 D HN 0.585 nan 8.370 nan 0.000 0.451 223 N N -0.836 117.820 118.700 -0.074 0.000 2.251 223 N HA -0.003 4.743 4.740 0.011 0.000 0.181 223 N C 1.734 177.240 175.510 -0.006 0.000 1.019 223 N CA 0.723 53.760 53.050 -0.021 0.000 0.862 223 N CB 0.116 38.604 38.487 0.002 0.000 0.992 223 N HN -0.054 nan 8.380 nan 0.000 0.429 224 S N 0.402 116.071 115.700 -0.053 0.000 2.374 224 S HA -0.157 4.319 4.470 0.011 0.000 0.227 224 S C 2.104 176.611 174.600 -0.155 0.000 1.037 224 S CA 1.166 59.298 58.200 -0.112 0.000 1.024 224 S CB -0.378 62.725 63.200 -0.160 0.000 0.861 224 S HN 0.301 nan 8.310 nan 0.000 0.456 225 V N 1.292 121.137 119.914 -0.116 0.000 2.535 225 V HA 0.085 4.211 4.120 0.011 0.000 0.246 225 V C 1.819 177.879 176.094 -0.058 0.000 1.045 225 V CA 0.993 63.233 62.300 -0.101 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 0.029 121.234 121.223 -0.030 0.000 1.989 226 L HA -0.218 4.129 4.340 0.011 0.000 0.211 226 L C 2.765 179.655 176.870 0.033 0.000 1.071 226 L CA 2.489 57.330 54.840 0.002 0.000 0.749 226 L CB -0.399 41.664 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -0.999 119.441 120.400 0.068 0.000 2.057 227 K HA -0.122 4.205 4.320 0.011 0.000 0.206 227 K C 1.877 178.589 176.600 0.188 0.000 1.050 227 K CA 1.239 57.617 56.287 0.151 0.000 0.935 227 K CB -0.118 32.534 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 0.082 0.000 2.407 228 V HA -0.196 3.931 4.120 0.011 0.000 0.248 228 V C 2.183 178.271 176.094 -0.009 0.000 1.055 228 V CA 1.429 63.725 62.300 -0.006 0.000 1.049 228 V CB -0.229 31.434 31.823 -0.265 0.000 0.662 228 V HN 0.080 nan 8.190 nan 0.000 0.455 229 V N 0.743 120.641 119.914 -0.026 0.000 2.591 229 V HA -0.175 3.951 4.120 0.011 0.000 0.249 229 V C 2.714 178.882 176.094 0.122 0.000 1.053 229 V CA 2.155 64.443 62.300 -0.020 0.000 1.068 229 V CB -0.896 30.912 31.823 -0.024 0.000 0.689 229 V HN 0.811 nan 8.190 nan 0.000 0.462 230 T N -1.461 113.155 114.554 0.103 0.000 2.821 230 T HA -0.096 4.261 4.350 0.011 0.000 0.267 230 T C 0.975 175.750 174.700 0.125 0.000 1.046 230 T CA 1.492 63.658 62.100 0.112 0.000 1.139 230 T CB -0.193 68.721 68.868 0.077 0.000 0.871 230 T HN 0.434 nan 8.240 nan 0.000 0.454 231 N N 1.037 119.815 118.700 0.130 0.000 2.827 231 N HA 0.332 5.079 4.740 0.011 0.000 0.240 231 N C -2.810 172.793 175.510 0.155 0.000 1.352 231 N CA -1.681 51.446 53.050 0.128 0.000 0.760 231 N CB 1.500 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 1.015 178.420 177.300 0.175 0.000 1.148 232 P CA 1.332 64.515 63.100 0.138 0.000 0.828 232 P CB 0.206 31.962 31.700 0.094 0.000 0.783 233 S N -1.000 114.776 115.700 0.128 0.000 2.515 233 S HA 0.048 4.525 4.470 0.011 0.000 0.231 233 S C 1.925 176.564 174.600 0.063 0.000 0.987 233 S CA 0.673 58.929 58.200 0.094 0.000 0.936 233 S CB -1.106 62.132 63.200 0.064 0.000 0.766 233 S HN 0.115 nan 8.310 nan 0.000 0.528 234 A N 0.168 123.013 122.820 0.043 0.000 2.216 234 A HA 0.158 4.484 4.320 0.011 0.000 0.214 234 A C 0.815 178.187 177.584 -0.354 0.000 1.160 234 A CA 0.534 52.475 52.037 -0.159 0.000 0.725 234 A CB -0.666 18.191 19.000 -0.237 0.000 0.784 234 A HN 0.672 nan 8.150 nan 0.000 0.472 235 Y N -1.607 118.702 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.722 4.550 0.010 0.000 0.260 235 Y C 1.552 177.465 175.900 0.021 0.000 1.141 235 Y CA 0.028 58.137 58.100 0.014 0.000 1.168 235 Y CB -0.013 38.451 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.183 114.438 114.554 0.112 0.000 3.148 236 T HA -0.071 4.286 4.350 0.011 0.000 0.253 236 T C 0.645 175.388 174.700 0.070 0.000 1.134 236 T CA 0.992 63.146 62.100 0.089 0.000 1.051 236 T CB -0.200 68.708 68.868 0.067 0.000 0.959 236 T HN 0.452 nan 8.240 nan 0.000 0.525 237 D N 0.325 120.761 120.400 0.060 0.000 3.008 237 D HA 0.498 5.144 4.640 0.011 0.000 0.312 237 D C 0.733 177.074 176.300 0.069 0.000 1.361 237 D CA -0.367 53.664 54.000 0.051 0.000 0.858 237 D CB 0.231 41.046 40.800 0.024 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.310 123.194 122.820 0.105 0.000 2.901 238 A HA 0.466 4.792 4.320 0.011 0.000 0.212 238 A C 0.595 178.240 177.584 0.101 0.000 2.026 238 A CA 0.379 52.499 52.037 0.139 0.000 0.806 238 A CB -0.289 18.829 19.000 0.196 0.000 1.353 238 A HN 0.457 nan 8.150 nan 0.000 0.496 239 V N 0.937 120.911 119.914 0.099 0.000 4.056 239 V HA -0.145 3.981 4.120 0.011 0.000 0.459 239 V C -0.242 175.867 176.094 0.026 0.000 0.682 239 V CA 0.436 62.777 62.300 0.068 0.000 1.872 239 V CB -2.379 29.493 31.823 0.081 0.000 2.268 239 V HN 0.686 nan 8.190 nan 0.000 0.494 240 S N 3.993 119.702 115.700 0.015 0.000 2.451 240 S HA 0.802 5.279 4.470 0.011 0.000 0.301 240 S C -0.056 174.544 174.600 0.001 0.000 1.116 240 S CA -0.782 57.422 58.200 0.006 0.000 1.093 240 S CB 2.165 65.357 63.200 -0.013 0.000 1.017 240 S HN 0.820 nan 8.310 nan 0.000 0.482 241 V N 1.310 121.240 119.914 0.025 0.000 2.581 241 V HA 0.855 4.981 4.120 0.011 0.000 0.303 241 V C 0.106 176.338 176.094 0.231 0.000 1.041 241 V CA -0.925 61.432 62.300 0.095 0.000 0.907 241 V CB 0.551 32.404 31.823 0.050 0.000 0.994 241 V HN 1.202 nan 8.190 nan 0.000 0.442 242 C N 1.974 121.414 119.300 0.234 0.000 3.303 242 C HA 0.701 5.168 4.460 0.011 0.000 0.340 242 C C -3.164 171.702 174.990 -0.207 0.000 1.274 242 C CA -1.520 57.534 59.018 0.060 0.000 1.234 242 C CB 1.307 29.080 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 0.864 177.903 177.300 -0.435 0.000 1.244 243 P CA 0.142 62.873 63.100 -0.614 0.000 0.793 243 P CB 0.629 31.902 31.700 -0.711 0.000 0.984 244 N N 0.475 118.902 118.700 -0.456 0.000 2.060 244 N HA -0.190 4.556 4.740 0.011 0.000 0.195 244 N C 1.437 176.513 175.510 -0.723 0.000 1.028 244 N CA 1.671 54.383 53.050 -0.563 0.000 0.861 244 N CB -0.815 37.275 38.487 -0.663 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.027 120.722 121.223 -0.790 0.000 2.023 245 L HA -0.089 4.257 4.340 0.011 0.000 0.205 245 L C 1.958 178.633 176.870 -0.325 0.000 1.073 245 L CA 1.437 55.917 54.840 -0.600 0.000 0.745 245 L CB -1.005 40.770 42.059 -0.473 0.000 0.900 245 L HN 0.110 nan 8.230 nan 0.000 0.435 246 Y N 0.369 120.545 120.300 -0.207 0.000 2.151 246 Y HA -0.163 4.392 4.550 0.008 0.000 0.284 246 Y C 2.552 178.359 175.900 -0.156 0.000 1.166 246 Y CA 1.051 59.054 58.100 -0.161 0.000 1.163 246 Y CB -1.813 36.546 38.460 -0.169 0.000 0.974 246 Y HN 0.267 nan 8.280 nan 0.000 0.511 247 G N -0.408 108.356 108.800 -0.060 0.000 2.446 247 G HA2 -0.319 3.647 3.960 0.011 0.000 0.217 247 G HA3 -0.319 3.647 3.960 0.011 0.000 0.217 247 G C 1.446 176.290 174.900 -0.094 0.000 1.168 247 G CA 1.310 46.356 45.100 -0.089 0.000 0.771 247 G HN 0.393 nan 8.290 nan 0.000 0.551 248 D N 0.389 120.713 120.400 -0.126 0.000 2.149 248 D HA -0.066 4.581 4.640 0.011 0.000 0.198 248 D C 2.475 178.759 176.300 -0.026 0.000 0.990 248 D CA 0.654 54.618 54.000 -0.060 0.000 0.839 248 D CB -0.184 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 -0.285 120.272 120.570 -0.021 0.000 2.296 249 I HA -0.142 4.034 4.170 0.011 0.000 0.242 249 I C 2.447 178.546 176.117 -0.031 0.000 1.087 249 I CA 0.284 61.578 61.300 -0.010 0.000 1.393 249 I CB -0.065 37.942 38.000 0.011 0.000 1.093 249 I HN 0.016 nan 8.210 nan 0.000 0.421 250 L N 0.596 121.796 121.223 -0.038 0.000 2.079 250 L HA -0.213 4.134 4.340 0.011 0.000 0.210 250 L C 2.814 179.639 176.870 -0.075 0.000 1.081 250 L CA 1.834 56.633 54.840 -0.068 0.000 0.752 250 L CB -0.654 41.359 42.059 -0.077 0.000 0.896 250 L HN 0.412 nan 8.230 nan 0.000 0.433 251 S N -1.065 114.597 115.700 -0.064 0.000 2.357 251 S HA -0.175 4.301 4.470 0.011 0.000 0.221 251 S C 1.490 176.058 174.600 -0.053 0.000 1.031 251 S CA 1.188 59.350 58.200 -0.063 0.000 0.982 251 S CB -0.453 62.707 63.200 -0.066 0.000 0.853 251 S HN 0.315 nan 8.310 nan 0.000 0.458 252 D N 1.502 121.875 120.400 -0.044 0.000 2.178 252 D HA 0.018 4.665 4.640 0.011 0.000 0.201 252 D C 1.836 178.112 176.300 -0.041 0.000 0.980 252 D CA 0.739 54.718 54.000 -0.034 0.000 0.842 252 D CB -0.269 40.517 40.800 -0.023 0.000 0.948 252 D HN 0.369 nan 8.370 nan 0.000 0.472 253 L N 0.372 121.562 121.223 -0.056 0.000 2.023 253 L HA -0.169 4.177 4.340 0.011 0.000 0.205 253 L C 1.694 178.504 176.870 -0.101 0.000 1.073 253 L CA 1.183 55.977 54.840 -0.077 0.000 0.745 253 L CB -0.182 41.825 42.059 -0.087 0.000 0.900 253 L HN -0.040 nan 8.230 nan 0.000 0.435 254 N N 0.112 118.752 118.700 -0.100 0.000 2.091 254 N HA -0.208 4.539 4.740 0.011 0.000 0.193 254 N C 1.908 177.376 175.510 -0.070 0.000 1.021 254 N CA 1.815 54.805 53.050 -0.101 0.000 0.862 254 N CB -0.498 37.938 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.284 115.389 115.700 -0.045 0.000 2.382 255 S HA -0.046 4.430 4.470 0.011 0.000 0.228 255 S C 2.048 176.644 174.600 -0.007 0.000 1.027 255 S CA 1.138 59.330 58.200 -0.015 0.000 0.991 255 S CB -0.679 62.517 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 -0.139 3.828 3.960 0.011 0.000 0.218 256 G HA3 -0.139 3.828 3.960 0.011 0.000 0.218 256 G C 1.329 176.202 174.900 -0.045 0.000 1.146 256 G CA 0.576 45.663 45.100 -0.022 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.274 122.404 121.223 -0.156 0.000 2.027 257 L HA -0.087 4.259 4.340 0.011 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 -0.400 41.428 42.059 -0.384 0.000 0.898 257 L HN 0.441 nan 8.230 nan 0.000 0.433 258 S N -0.439 115.267 115.700 0.011 0.000 2.371 258 S HA -0.033 4.443 4.470 0.011 0.000 0.224 258 S C 1.637 176.322 174.600 0.141 0.000 1.029 258 S CA 0.842 59.088 58.200 0.076 0.000 0.978 258 S CB 0.012 63.249 63.200 0.060 0.000 0.833 258 S HN 0.336 nan 8.310 nan 0.000 0.466 259 A N -0.947 121.962 122.820 0.149 0.000 2.606 259 A HA 0.670 4.996 4.320 0.011 0.000 0.230 259 A C 1.598 179.327 177.584 0.242 0.000 1.279 259 A CA 0.574 52.761 52.037 0.250 0.000 1.010 259 A CB -0.284 18.830 19.000 0.190 0.000 1.271 259 A HN 1.519 nan 8.150 nan 0.000 0.584 260 G N 0.036 108.927 108.800 0.151 0.000 2.284 260 G HA2 -0.264 3.702 3.960 0.011 0.000 0.261 260 G HA3 -0.264 3.702 3.960 0.011 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 0.129 0.000 0.621 260 G HN 1.971 nan 8.290 nan 0.000 0.534 261 S N -0.942 114.814 115.700 0.094 0.000 3.132 261 S HA 0.771 5.247 4.470 0.011 0.000 0.322 261 S C 0.535 175.161 174.600 0.044 0.000 1.124 261 S CA 0.014 58.248 58.200 0.056 0.000 0.906 261 S CB 1.125 64.352 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 4.986 4.340 0.011 0.000 0.304 262 L C 0.957 177.865 176.870 0.064 0.000 1.292 262 L CA -0.287 54.575 54.840 0.037 0.000 1.012 262 L CB -0.109 41.964 42.059 0.022 0.000 1.414 262 L HN 0.780 nan 8.230 nan 0.000 0.603 263 G N 0.582 109.403 108.800 0.035 0.000 2.776 263 G HA2 0.092 4.059 3.960 0.011 0.000 0.209 263 G HA3 0.092 4.059 3.960 0.011 0.000 0.209 263 G C 1.104 176.017 174.900 0.022 0.000 1.145 263 G CA 0.335 45.443 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 4.535 4.340 0.011 0.000 0.242 264 L C 0.232 177.124 176.870 0.038 0.000 1.136 264 L CA 0.018 54.862 54.840 0.007 0.000 0.933 264 L CB 0.456 42.502 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.329 116.909 114.554 0.042 0.000 2.771 265 T HA 0.367 4.724 4.350 0.011 0.000 0.291 265 T C -2.503 172.194 174.700 -0.004 0.000 0.954 265 T CA -1.268 60.843 62.100 0.019 0.000 1.045 265 T CB 1.403 70.274 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 33.031 31.700 0.034 0.000 1.046 267 S N 1.252 116.920 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.380 4.470 0.011 0.000 0.294 267 S C -1.167 173.371 174.600 -0.104 0.000 1.094 267 S CA -0.906 57.241 58.200 -0.088 0.000 0.931 267 S CB 1.621 64.744 63.200 -0.128 0.000 1.093 267 S HN 0.527 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 0.692 5.018 4.320 0.011 0.000 0.308 268 A C -0.858 176.401 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.909 52.037 -0.416 0.000 0.751 268 A CB 0.863 19.720 19.000 -0.238 0.000 1.203 268 A HN 0.799 nan 8.150 nan 0.000 0.452 269 N N 2.389 120.675 118.700 -0.689 0.000 2.609 269 N HA 0.305 5.051 4.740 0.011 0.000 0.234 269 N C -1.196 173.893 175.510 -0.702 0.000 1.001 269 N CA -0.182 52.520 53.050 -0.580 0.000 0.926 269 N CB 1.160 39.400 38.487 -0.412 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.461 121.559 120.570 -0.788 0.000 2.416 270 I HA 0.246 4.423 4.170 0.011 0.000 0.288 270 I C 1.250 176.789 176.117 -0.964 0.000 1.051 270 I CA -0.130 60.654 61.300 -0.861 0.000 1.375 270 I CB 0.954 38.342 38.000 -1.021 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.516 271 G N 3.970 112.406 108.800 -0.607 0.000 2.667 271 G HA2 0.239 4.206 3.960 0.011 0.000 0.310 271 G HA3 0.239 4.206 3.960 0.011 0.000 0.310 271 G C 0.811 175.639 174.900 -0.121 0.000 1.259 271 G CA -0.222 44.635 45.100 -0.406 0.000 1.019 271 G HN 0.598 nan 8.290 nan 0.000 0.496 272 H N -0.076 119.140 119.070 0.243 0.000 2.290 272 H HA -0.119 4.443 4.556 0.010 0.000 0.298 272 H C 2.212 177.669 175.328 0.215 0.000 1.087 272 H CA 2.161 58.398 56.048 0.316 0.000 1.291 272 H CB 0.346 30.279 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.711 119.871 120.400 0.303 0.000 2.435 273 K HA 0.194 4.521 4.320 0.011 0.000 0.199 273 K C 0.468 177.193 176.600 0.210 0.000 1.153 273 K CA 0.050 56.479 56.287 0.237 0.000 0.974 273 K CB 0.767 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 0.909 121.570 120.570 0.152 0.000 3.062 274 I HA 0.312 4.488 4.170 0.011 0.000 0.318 274 I C -0.397 175.705 176.117 -0.025 0.000 1.026 274 I CA -0.617 60.725 61.300 0.070 0.000 1.096 274 I CB 1.995 39.992 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.872 117.497 115.700 -0.126 0.000 2.570 275 S HA 0.593 5.069 4.470 0.011 0.000 0.286 275 S C -1.091 173.260 174.600 -0.414 0.000 1.143 275 S CA -0.527 57.456 58.200 -0.363 0.000 0.921 275 S CB 0.953 63.850 63.200 -0.505 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.963 123.181 120.570 -0.588 0.000 2.474 276 I HA 0.557 4.733 4.170 0.011 0.000 0.294 276 I C -1.343 174.367 176.117 -0.680 0.000 1.005 276 I CA -0.671 60.361 61.300 -0.447 0.000 1.113 276 I CB 1.521 39.335 38.000 -0.310 0.000 1.289 276 I HN 0.492 nan 8.210 nan 0.000 0.436 277 F N 4.053 123.862 119.950 -0.234 0.000 2.460 277 F HA 0.413 4.947 4.527 0.011 0.000 0.341 277 F C 0.191 175.855 175.800 -0.226 0.000 1.130 277 F CA -0.561 57.312 58.000 -0.212 0.000 0.962 277 F CB 1.448 40.341 39.000 -0.178 0.000 1.171 277 F HN 0.454 nan 8.300 nan 0.000 0.436 278 E N 1.711 121.855 120.200 -0.093 0.000 2.392 278 E HA 0.879 5.235 4.350 0.011 0.000 0.269 278 E C -1.491 175.012 176.600 -0.161 0.000 0.924 278 E CA -1.559 54.749 56.400 -0.154 0.000 0.784 278 E CB 2.135 31.728 29.700 -0.179 0.000 1.292 278 E HN 0.519 nan 8.360 nan 0.000 0.447 279 A N 0.790 123.468 122.820 -0.236 0.000 2.304 279 A HA 0.424 4.750 4.320 0.011 0.000 0.301 279 A C 0.766 178.106 177.584 -0.406 0.000 1.132 279 A CA -0.441 51.389 52.037 -0.344 0.000 0.819 279 A CB 0.822 19.498 19.000 -0.540 0.000 1.094 279 A HN 0.778 nan 8.150 nan 0.000 0.492 280 V N -0.274 119.441 119.914 -0.332 0.000 3.647 280 V HA 0.149 4.275 4.120 0.011 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 -2.342 29.411 31.823 -0.116 0.000 0.907 280 V HN 0.930 nan 8.190 nan 0.000 0.434 281 H N 0.360 119.402 119.070 -0.046 0.000 2.581 281 H HA 0.745 5.307 4.556 0.011 0.000 0.369 281 H C 0.855 176.158 175.328 -0.042 0.000 1.351 281 H CA -0.095 55.927 56.048 -0.043 0.000 1.434 281 H CB -0.031 29.702 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.959 107.957 108.800 0.194 0.000 2.509 282 G HA2 0.249 4.215 3.960 0.011 0.000 0.269 282 G HA3 0.249 4.215 3.960 0.011 0.000 0.269 282 G C 0.301 175.282 174.900 0.136 0.000 1.416 282 G CA -0.345 44.817 45.100 0.104 0.000 1.052 282 G HN 0.654 nan 8.290 nan 0.000 0.542 283 S N -0.158 115.578 115.700 0.060 0.000 2.558 283 S HA 0.308 4.784 4.470 0.011 0.000 0.217 283 S C 1.517 176.129 174.600 0.020 0.000 0.975 283 S CA 0.673 58.899 58.200 0.044 0.000 0.912 283 S CB 0.068 63.281 63.200 0.021 0.000 0.776 283 S HN 1.802 nan 8.310 nan 0.000 0.526 284 A N 2.619 125.443 122.820 0.007 0.000 2.208 284 A HA -0.146 4.181 4.320 0.011 0.000 0.277 284 A C -0.497 177.075 177.584 -0.020 0.000 1.377 284 A CA 0.728 52.752 52.037 -0.023 0.000 0.758 284 A CB -1.359 17.603 19.000 -0.062 0.000 1.122 284 A HN 0.462 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.855 178.147 177.300 -0.013 0.000 1.148 285 P CA 1.533 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 -0.939 119.451 120.400 -0.017 0.000 2.347 286 D HA -0.030 4.616 4.640 0.011 0.000 0.213 286 D C 1.509 177.796 176.300 -0.022 0.000 0.985 286 D CA 0.202 54.192 54.000 -0.017 0.000 0.879 286 D CB -0.403 40.387 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.728 121.280 120.570 -0.029 0.000 4.082 287 I HA 0.231 4.407 4.170 0.011 0.000 0.337 287 I C 0.290 176.387 176.117 -0.033 0.000 1.352 287 I CA -0.513 60.766 61.300 -0.036 0.000 1.097 287 I CB 0.296 38.265 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.046 122.758 122.820 -0.026 0.000 2.454 288 A HA 0.531 4.857 4.320 0.011 0.000 0.260 288 A C 1.496 179.069 177.584 -0.017 0.000 1.106 288 A CA 0.562 52.586 52.037 -0.021 0.000 0.780 288 A CB -0.445 18.546 19.000 -0.014 0.000 1.044 288 A HN 0.791 nan 8.150 nan 0.000 0.498 289 G N 1.761 110.550 108.800 -0.017 0.000 2.317 289 G HA2 -0.315 3.651 3.960 0.011 0.000 0.227 289 G HA3 -0.315 3.651 3.960 0.011 0.000 0.227 289 G C 0.837 175.729 174.900 -0.014 0.000 1.042 289 G CA 0.664 45.756 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 0.315 4.662 4.340 0.011 0.000 0.209 290 Q C 0.947 176.937 176.000 -0.016 0.000 0.961 290 Q CA 0.611 56.404 55.803 -0.015 0.000 0.945 290 Q CB 0.187 28.915 28.738 -0.017 0.000 1.012 290 Q HN 0.529 nan 8.270 nan 0.000 0.515 291 D N -0.307 120.081 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.483 4.640 0.011 0.000 0.228 291 D C -0.115 176.169 176.300 -0.027 0.000 1.122 291 D CA 0.854 54.844 54.000 -0.018 0.000 0.758 291 D CB -0.715 40.081 40.800 -0.006 0.000 1.094 291 D HN 0.347 nan 8.370 nan 0.000 0.434 292 K N -0.865 119.508 120.400 -0.044 0.000 2.373 292 K HA 0.452 4.779 4.320 0.011 0.000 0.200 292 K C 1.110 177.650 176.600 -0.101 0.000 1.054 292 K CA 0.250 56.500 56.287 -0.062 0.000 1.065 292 K CB 0.788 33.254 32.500 -0.056 0.000 0.886 292 K HN 0.242 nan 8.250 nan 0.000 0.546 293 A N 2.308 125.066 122.820 -0.103 0.000 2.504 293 A HA -0.004 4.322 4.320 0.011 0.000 0.242 293 A C 0.088 177.554 177.584 -0.197 0.000 1.100 293 A CA 0.274 52.222 52.037 -0.147 0.000 0.786 293 A CB 0.008 18.940 19.000 -0.114 0.000 1.050 293 A HN 0.250 nan 8.150 nan 0.000 0.512 294 N N 0.093 118.641 118.700 -0.254 0.000 2.623 294 N HA 0.315 5.062 4.740 0.011 0.000 0.256 294 N C -2.044 173.328 175.510 -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 39.666 38.487 -0.370 0.000 1.182 294 N HN 0.194 nan 8.380 nan 0.000 0.523 295 P HA -0.133 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 1.079 64.176 63.100 -0.006 0.000 0.800 295 P CB 0.224 31.975 31.700 0.084 0.000 0.772 296 T N 0.358 114.884 114.554 -0.047 0.000 2.653 296 T HA -0.231 4.125 4.350 0.011 0.000 0.268 296 T C 2.008 176.743 174.700 0.059 0.000 1.035 296 T CA 2.068 64.190 62.100 0.036 0.000 1.154 296 T CB -0.873 67.968 68.868 -0.045 0.000 0.862 296 T HN 0.171 nan 8.240 nan 0.000 0.441 297 A N 1.466 124.320 122.820 0.057 0.000 1.841 297 A HA -0.077 4.250 4.320 0.011 0.000 0.216 297 A C 2.280 179.901 177.584 0.061 0.000 1.199 297 A CA 1.751 53.846 52.037 0.097 0.000 0.621 297 A CB -1.073 18.085 19.000 0.262 0.000 0.835 297 A HN 0.399 nan 8.150 nan 0.000 0.445 298 L N -1.020 120.246 121.223 0.072 0.000 2.042 298 L HA -0.126 4.221 4.340 0.011 0.000 0.210 298 L C 2.209 179.088 176.870 0.015 0.000 1.076 298 L CA 1.685 56.525 54.840 0.000 0.000 0.749 298 L CB -0.764 41.292 42.059 -0.004 0.000 0.893 298 L HN 0.301 nan 8.230 nan 0.000 0.432 299 L N -0.778 120.484 121.223 0.066 0.000 2.042 299 L HA -0.222 4.125 4.340 0.011 0.000 0.210 299 L C 2.423 179.364 176.870 0.118 0.000 1.076 299 L CA 1.824 56.732 54.840 0.113 0.000 0.749 299 L CB -0.868 41.289 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.796 119.484 121.223 0.095 0.000 2.141 300 L HA -0.150 4.196 4.340 0.011 0.000 0.209 300 L C 2.337 179.252 176.870 0.075 0.000 1.094 300 L CA 0.877 55.771 54.840 0.089 0.000 0.763 300 L CB -0.492 41.615 42.059 0.080 0.000 0.908 300 L HN 0.171 nan 8.230 nan 0.000 0.437 301 S N -0.575 115.158 115.700 0.054 0.000 2.402 301 S HA -0.138 4.338 4.470 0.011 0.000 0.229 301 S C 2.183 176.784 174.600 0.001 0.000 1.021 301 S CA 1.319 59.555 58.200 0.059 0.000 0.974 301 S CB -0.115 63.104 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.698 117.407 115.700 0.016 0.000 2.356 302 S HA -0.084 4.392 4.470 0.011 0.000 0.223 302 S C 2.080 176.744 174.600 0.106 0.000 1.032 302 S CA 1.231 59.473 58.200 0.069 0.000 1.005 302 S CB -0.629 62.697 63.200 0.209 0.000 0.867 302 S HN 0.360 nan 8.310 nan 0.000 0.449 303 V N 2.506 122.490 119.914 0.116 0.000 2.282 303 V HA -0.244 3.883 4.120 0.011 0.000 0.249 303 V C 2.320 178.413 176.094 -0.001 0.000 1.057 303 V CA 1.958 64.300 62.300 0.071 0.000 1.032 303 V CB -0.756 31.116 31.823 0.081 0.000 0.645 303 V HN 0.477 nan 8.190 nan 0.000 0.447 304 M N -1.360 118.238 119.600 -0.003 0.000 2.358 304 M HA -0.204 4.283 4.480 0.011 0.000 0.264 304 M C 2.168 178.303 176.300 -0.275 0.000 1.064 304 M CA 1.805 57.116 55.300 0.019 0.000 1.093 304 M CB -0.323 32.386 32.600 0.181 0.000 1.401 304 M HN 0.407 nan 8.290 nan 0.000 0.440 305 M N 0.228 119.422 119.600 -0.677 0.000 2.134 305 M HA -0.159 4.327 4.480 0.011 0.000 0.262 305 M C 1.822 177.844 176.300 -0.463 0.000 1.076 305 M CA 1.426 56.003 55.300 -1.205 0.000 1.143 305 M CB 0.025 32.017 32.600 -1.013 0.000 1.346 305 M HN 0.138 nan 8.290 nan 0.000 0.421 306 L N 1.753 122.846 121.223 -0.216 0.000 1.976 306 L HA -0.341 4.006 4.340 0.011 0.000 0.223 306 L C 2.214 179.018 176.870 -0.109 0.000 1.081 306 L CA 2.013 56.777 54.840 -0.126 0.000 0.784 306 L CB -1.885 40.143 42.059 -0.052 0.000 0.896 306 L HN 0.442 nan 8.230 nan 0.000 0.438 307 N N -1.406 117.261 118.700 -0.054 0.000 2.061 307 N HA -0.278 4.468 4.740 0.011 0.000 0.193 307 N C 1.940 177.465 175.510 0.026 0.000 1.030 307 N CA 1.657 54.704 53.050 -0.005 0.000 0.856 307 N CB -0.566 37.938 38.487 0.027 0.000 1.023 307 N HN 0.582 nan 8.380 nan 0.000 0.424 308 H N 0.553 119.595 119.070 -0.046 0.000 2.457 308 H HA -0.007 4.556 4.556 0.011 0.000 0.297 308 H C 1.759 177.077 175.328 -0.016 0.000 1.092 308 H CA 1.075 57.150 56.048 0.045 0.000 1.309 308 H CB 0.154 30.020 29.762 0.174 0.000 1.382 308 H HN 0.236 nan 8.280 nan 0.000 0.535 309 M N -1.224 118.240 119.600 -0.228 0.000 2.476 309 M HA 0.058 4.544 4.480 0.011 0.000 0.262 309 M C 1.681 177.940 176.300 -0.067 0.000 1.111 309 M CA 1.016 56.136 55.300 -0.301 0.000 1.127 309 M CB 0.885 33.170 32.600 -0.525 0.000 1.376 309 M HN 0.524 nan 8.290 nan 0.000 0.465 310 G N 0.271 109.029 108.800 -0.069 0.000 2.211 310 G HA2 -0.183 3.784 3.960 0.011 0.000 0.201 310 G HA3 -0.183 3.784 3.960 0.011 0.000 0.201 310 G C 0.318 175.212 174.900 -0.011 0.000 0.997 310 G CA -0.509 44.580 45.100 -0.018 0.000 0.652 310 G HN 0.340 nan 8.290 nan 0.000 0.500 311 L N 2.907 124.105 121.223 -0.042 0.000 2.912 311 L HA 0.155 4.501 4.340 0.011 0.000 0.246 311 L C 2.268 179.164 176.870 0.043 0.000 1.371 311 L CA 0.386 55.234 54.840 0.013 0.000 1.196 311 L CB -1.040 40.982 42.059 -0.061 0.000 1.596 311 L HN 0.205 nan 8.230 nan 0.000 0.429 312 T N -0.190 114.377 114.554 0.021 0.000 2.564 312 T HA -0.276 4.080 4.350 0.011 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 0.845 119.542 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.588 4.740 0.011 0.000 0.193 313 N C 1.743 177.176 175.510 -0.128 0.000 1.021 313 N CA 1.787 54.790 53.050 -0.078 0.000 0.862 313 N CB -0.682 37.731 38.487 -0.123 0.000 1.018 313 N HN 0.602 nan 8.380 nan 0.000 0.429 314 H N 0.697 119.719 119.070 -0.079 0.000 2.357 314 H HA 0.135 4.697 4.556 0.011 0.000 0.301 314 H C 2.146 177.402 175.328 -0.120 0.000 1.082 314 H CA 1.535 57.510 56.048 -0.122 0.000 1.342 314 H CB -0.221 29.433 29.762 -0.180 0.000 1.389 314 H HN 0.298 nan 8.280 nan 0.000 0.511 315 A N 1.049 123.888 122.820 0.031 0.000 1.851 315 A HA -0.226 4.100 4.320 0.011 0.000 0.216 315 A C 1.839 179.426 177.584 0.005 0.000 1.195 315 A CA 2.085 54.126 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 -0.770 119.627 120.400 -0.005 0.000 2.158 316 D HA -0.208 4.438 4.640 0.011 0.000 0.197 316 D C 2.006 178.296 176.300 -0.016 0.000 0.995 316 D CA 1.567 55.562 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 0.280 120.058 119.800 -0.038 0.000 2.020 317 Q HA -0.134 4.213 4.340 0.011 0.000 0.202 317 Q C 2.211 178.199 176.000 -0.021 0.000 0.982 317 Q CA 1.187 56.961 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 0.336 120.901 120.570 -0.009 0.000 2.676 318 I HA -0.192 3.985 4.170 0.011 0.000 0.259 318 I C 2.530 178.674 176.117 0.045 0.000 1.194 318 I CA 0.767 62.080 61.300 0.021 0.000 1.473 318 I CB -0.247 37.771 38.000 0.031 0.000 1.096 318 I HN 0.408 nan 8.210 nan 0.000 0.443 319 Q N 1.229 121.052 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.230 4.340 0.011 0.000 0.195 319 Q C 1.949 177.971 176.000 0.037 0.000 0.974 319 Q CA 0.837 56.670 55.803 0.050 0.000 0.846 319 Q CB 0.011 28.781 28.738 0.052 0.000 0.943 319 Q HN 0.285 nan 8.270 nan 0.000 0.516 320 N N 0.521 119.235 118.700 0.023 0.000 2.036 320 N HA -0.143 4.603 4.740 0.011 0.000 0.195 320 N C 0.589 176.107 175.510 0.013 0.000 1.037 320 N CA 1.674 54.734 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 -0.650 122.172 122.820 0.003 0.000 2.710 321 A HA 0.587 4.913 4.320 0.011 0.000 0.253 321 A C 0.579 178.163 177.584 -0.000 0.000 1.658 321 A CA 0.087 52.122 52.037 -0.003 0.000 0.851 321 A CB -0.386 18.606 19.000 -0.014 0.000 1.658 321 A HN 0.660 nan 8.150 nan 0.000 0.585 322 V N -2.946 116.958 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.723 4.120 0.011 0.000 0.287 322 V C 1.633 177.715 176.094 -0.020 0.000 2.464 322 V CA 1.800 64.082 62.300 -0.031 0.000 2.170 322 V CB -2.481 29.335 31.823 -0.011 0.000 1.557 322 V HN 2.024 nan 8.190 nan 0.000 0.488 323 L N -2.961 118.242 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.963 4.340 0.011 0.000 0.237 323 L C 2.241 179.162 176.870 0.086 0.000 1.138 323 L CA 2.954 57.813 54.840 0.033 0.000 0.841 323 L CB -2.038 40.124 42.059 0.172 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.485 114.265 115.700 0.084 0.000 2.387 324 S HA -0.235 4.242 4.470 0.011 0.000 0.230 324 S C 1.934 176.574 174.600 0.066 0.000 1.035 324 S CA 2.128 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 0.696 115.272 114.554 0.035 0.000 3.009 325 T HA 0.119 4.475 4.350 0.011 0.000 0.258 325 T C 1.660 176.364 174.700 0.006 0.000 1.063 325 T CA 0.847 62.960 62.100 0.021 0.000 1.139 325 T CB -0.205 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 0.912 121.461 120.570 -0.035 0.000 2.830 326 I HA 0.308 4.484 4.170 0.011 0.000 0.263 326 I C 1.796 177.907 176.117 -0.011 0.000 1.230 326 I CA 0.985 62.230 61.300 -0.091 0.000 1.480 326 I CB -0.348 37.490 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 0.342 4.668 4.320 0.011 0.000 0.231 327 A C 0.684 178.347 177.584 0.133 0.000 1.317 327 A CA 0.131 52.286 52.037 0.198 0.000 0.959 327 A CB -0.967 18.170 19.000 0.227 0.000 0.900 327 A HN 0.408 nan 8.150 nan 0.000 0.497 328 S N 0.092 115.844 115.700 0.087 0.000 2.733 328 S HA 0.630 5.106 4.470 0.011 0.000 0.307 328 S C -0.091 174.542 174.600 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 4.726 113.564 108.800 0.063 0.000 3.306 329 G HA2 0.020 3.987 3.960 0.011 0.000 0.672 329 G HA3 0.020 3.987 3.960 0.011 0.000 0.672 329 G C -2.859 172.081 174.900 0.068 0.000 1.212 329 G CA -1.011 44.120 45.100 0.053 0.000 1.150 329 G HN 0.402 nan 8.290 nan 0.000 0.509 330 P HA -0.043 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 1.348 64.491 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 -0.632 119.600 120.200 0.054 0.000 2.106 331 E HA -0.123 4.233 4.350 0.011 0.000 0.192 331 E C 0.755 177.395 176.600 0.067 0.000 0.984 331 E CA 0.952 57.381 56.400 0.049 0.000 0.806 331 E CB -0.781 28.940 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.071 119.819 118.700 0.080 0.000 2.295 332 N HA 0.069 4.815 4.740 0.011 0.000 0.273 332 N C 0.377 176.007 175.510 0.199 0.000 1.318 332 N CA -0.064 53.066 53.050 0.134 0.000 0.935 332 N CB -0.030 38.508 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.611 119.089 120.500 0.333 0.000 3.672 333 R HA -0.137 4.210 4.340 0.011 0.000 0.560 333 R C -0.610 175.727 176.300 0.063 0.000 0.241 333 R CA 0.750 56.974 56.100 0.206 0.000 1.736 333 R CB -1.942 28.421 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.118 113.370 114.554 -0.110 0.000 2.858 334 T HA 0.471 4.827 4.350 0.011 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 1.026 109.776 108.800 -0.084 0.000 2.450 335 G HA2 -0.228 3.739 3.960 0.011 0.000 0.220 335 G HA3 -0.228 3.739 3.960 0.011 0.000 0.220 335 G C 1.127 175.989 174.900 -0.062 0.000 1.130 335 G CA 1.127 46.195 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 4.579 4.640 0.011 0.000 0.216 336 D C 1.635 177.839 176.300 -0.160 0.000 0.968 336 D CA 0.439 54.360 54.000 -0.132 0.000 0.894 336 D CB -0.184 40.501 40.800 -0.191 0.000 0.909 336 D HN 0.399 nan 8.370 nan 0.000 0.520 337 L N -0.531 120.595 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.801 4.340 0.011 0.000 0.279 337 L C 1.095 178.037 176.870 0.120 0.000 1.287 337 L CA -0.011 54.744 54.840 -0.142 0.000 1.024 337 L CB 0.505 42.351 42.059 -0.356 0.000 1.409 337 L HN 0.041 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 4.122 4.320 0.011 0.000 0.250 338 A C 1.283 178.901 177.584 0.057 0.000 0.772 338 A CA 0.903 52.995 52.037 0.090 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.563 nan 8.150 nan 0.000 0.723 339 G N -1.315 107.515 108.800 0.049 0.000 2.794 339 G HA2 0.379 4.345 3.960 0.011 0.000 0.249 339 G HA3 0.379 4.345 3.960 0.011 0.000 0.249 339 G C 0.988 175.906 174.900 0.030 0.000 1.236 339 G CA 1.308 46.436 45.100 0.046 0.000 0.880 339 G HN 1.725 nan 8.290 nan 0.000 0.586 340 T N -3.054 111.524 114.554 0.040 0.000 2.975 340 T HA 0.568 4.924 4.350 0.011 0.000 0.257 340 T C 1.052 175.773 174.700 0.035 0.000 1.003 340 T CA 0.668 62.786 62.100 0.030 0.000 0.932 340 T CB 0.202 69.088 68.868 0.031 0.000 1.087 340 T HN 0.934 nan 8.240 nan 0.000 0.512 341 A N 1.839 124.694 122.820 0.057 0.000 2.366 341 A HA 0.594 4.920 4.320 0.011 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 0.239 19.330 19.000 0.151 0.000 1.034 341 A HN 0.398 nan 8.150 nan 0.000 0.491 342 T N -0.642 113.949 114.554 0.062 0.000 2.881 342 T HA 0.314 4.671 4.350 0.011 0.000 0.278 342 T C 1.460 176.200 174.700 0.067 0.000 0.982 342 T CA 0.379 62.502 62.100 0.039 0.000 0.989 342 T CB 0.670 69.558 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.017 116.588 114.554 0.029 0.000 2.720 343 T HA -0.096 4.261 4.350 0.011 0.000 0.268 343 T C 2.236 177.000 174.700 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 1.626 117.368 115.700 0.070 0.000 2.351 344 S HA -0.149 4.327 4.470 0.011 0.000 0.220 344 S C 2.519 177.168 174.600 0.082 0.000 1.035 344 S CA 1.718 59.956 58.200 0.064 0.000 1.031 344 S CB -0.544 62.680 63.200 0.039 0.000 0.928 344 S HN 0.774 nan 8.310 nan 0.000 0.433 345 S N 0.855 116.607 115.700 0.085 0.000 2.423 345 S HA -0.033 4.444 4.470 0.011 0.000 0.231 345 S C 1.639 176.300 174.600 0.101 0.000 1.014 345 S CA 0.681 58.927 58.200 0.076 0.000 0.965 345 S CB -0.672 62.568 63.200 0.067 0.000 0.785 345 S HN 0.430 nan 8.310 nan 0.000 0.495 346 F N 3.694 123.648 119.950 0.006 0.000 2.146 346 F HA -0.084 4.450 4.527 0.011 0.000 0.298 346 F C 2.525 178.336 175.800 0.018 0.000 1.096 346 F CA 1.854 59.859 58.000 0.008 0.000 1.275 346 F CB -0.838 38.163 39.000 0.001 0.000 1.008 346 F HN 0.315 nan 8.300 nan 0.000 0.480 347 T N -0.397 114.242 114.554 0.142 0.000 2.777 347 T HA -0.196 4.160 4.350 0.011 0.000 0.266 347 T C 1.688 176.385 174.700 -0.006 0.000 1.040 347 T CA 1.450 63.592 62.100 0.071 0.000 1.141 347 T CB -0.669 68.265 68.868 0.110 0.000 0.868 347 T HN 0.523 nan 8.240 nan 0.000 0.444 348 E N 2.433 122.633 120.200 -0.000 0.000 2.072 348 E HA 0.054 4.411 4.350 0.011 0.000 0.190 348 E C 2.577 179.145 176.600 -0.053 0.000 0.982 348 E CA 0.924 57.316 56.400 -0.013 0.000 0.803 348 E CB -0.517 29.185 29.700 0.003 0.000 0.755 348 E HN 0.551 nan 8.360 nan 0.000 0.453 349 A N 1.712 124.482 122.820 -0.083 0.000 2.024 349 A HA -0.103 4.223 4.320 0.011 0.000 0.220 349 A C 2.480 179.948 177.584 -0.193 0.000 1.164 349 A CA 1.218 53.180 52.037 -0.125 0.000 0.643 349 A CB -0.658 18.263 19.000 -0.132 0.000 0.806 349 A HN 0.170 nan 8.150 nan 0.000 0.451 350 V N 0.164 119.921 119.914 -0.262 0.000 2.255 350 V HA -0.197 3.929 4.120 0.011 0.000 0.243 350 V C 2.365 178.393 176.094 -0.111 0.000 1.038 350 V CA 1.780 63.928 62.300 -0.254 0.000 1.008 350 V CB -0.488 31.159 31.823 -0.294 0.000 0.645 350 V HN 0.588 nan 8.190 nan 0.000 0.449 351 I N 0.008 120.541 120.570 -0.062 0.000 2.399 351 I HA -0.271 3.905 4.170 0.011 0.000 0.254 351 I C 2.533 178.635 176.117 -0.025 0.000 1.146 351 I CA 1.295 62.584 61.300 -0.019 0.000 1.412 351 I CB -0.568 37.437 38.000 0.007 0.000 1.076 351 I HN 0.366 nan 8.210 nan 0.000 0.432 352 K N 1.449 121.825 120.400 -0.039 0.000 2.009 352 K HA -0.168 4.159 4.320 0.011 0.000 0.210 352 K C 1.734 178.315 176.600 -0.032 0.000 1.049 352 K CA 1.297 57.565 56.287 -0.032 0.000 0.929 352 K CB -0.520 31.958 32.500 -0.037 0.000 0.714 352 K HN 0.472 nan 8.250 nan 0.000 0.440 353 R N 1.457 121.931 120.500 -0.043 0.000 2.335 353 R HA 0.125 4.471 4.340 0.011 0.000 0.223 353 R C 1.037 177.318 176.300 -0.031 0.000 0.940 353 R CA -0.172 55.907 56.100 -0.036 0.000 1.086 353 R CB -0.818 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 4.346 4.340 0.011 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 -0.005 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502