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_P 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 1.806 121.606 119.800 -0.000 0.000 2.354 5 Q HA 0.357 4.684 4.340 -0.022 0.000 0.244 5 Q C -2.329 173.684 176.000 0.021 0.000 0.969 5 Q CA -1.950 53.855 55.803 0.003 0.000 0.885 5 Q CB 0.142 28.894 28.738 0.025 0.000 1.241 5 Q HN 0.216 nan 8.270 nan 0.000 0.461 6 P HA -0.060 nan 4.420 nan 0.000 0.260 6 P C 0.408 177.766 177.300 0.097 0.000 1.185 6 P CA 0.378 63.466 63.100 -0.021 0.000 0.763 6 P CB 0.554 32.094 31.700 -0.266 0.000 0.776 7 S N 4.269 120.037 115.700 0.114 0.000 2.407 7 S HA -0.179 4.278 4.470 -0.022 0.000 0.235 7 S C 1.727 176.456 174.600 0.215 0.000 1.036 7 S CA 1.006 59.296 58.200 0.150 0.000 1.013 7 S CB -0.599 62.688 63.200 0.145 0.000 0.820 7 S HN 0.301 nan 8.310 nan 0.000 0.476 8 I N 1.131 121.864 120.570 0.271 0.000 2.202 8 I HA -0.024 4.133 4.170 -0.022 0.000 0.242 8 I C 2.126 178.487 176.117 0.408 0.000 1.091 8 I CA 1.664 63.185 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 0.506 nan 8.210 nan 0.000 0.410 9 G N 1.534 110.607 108.800 0.456 0.000 3.936 9 G HA2 0.077 4.024 3.960 -0.022 0.000 0.296 9 G HA3 0.077 4.024 3.960 -0.022 0.000 0.296 9 G C 0.313 175.468 174.900 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 0.646 121.326 120.500 0.300 0.000 2.504 10 R HA -0.057 4.270 4.340 -0.022 0.000 0.291 10 R C -0.346 176.062 176.300 0.180 0.000 0.974 10 R CA -0.298 55.916 56.100 0.190 0.000 1.077 10 R CB 0.032 30.417 30.300 0.141 0.000 0.926 10 R HN 0.517 nan 8.270 nan 0.000 0.407 11 Y N 1.687 121.910 120.300 -0.129 0.000 2.526 11 Y HA -0.055 4.482 4.550 -0.022 0.000 0.330 11 Y C 0.181 176.073 175.900 -0.012 0.000 1.156 11 Y CA 0.261 58.296 58.100 -0.108 0.000 1.419 11 Y CB 0.818 39.101 38.460 -0.295 0.000 1.250 11 Y HN 0.402 nan 8.280 nan 0.000 0.540 12 T N 7.128 121.487 114.554 -0.324 0.000 3.151 12 T HA 0.187 4.523 4.350 -0.022 0.000 0.332 12 T C 1.056 175.323 174.700 -0.722 0.000 1.245 12 T CA 0.035 61.916 62.100 -0.364 0.000 1.019 12 T CB 0.310 69.103 68.868 -0.125 0.000 1.109 12 T HN 1.032 nan 8.240 nan 0.000 0.621 13 G N 2.503 110.861 108.800 -0.736 0.000 2.833 13 G HA2 -0.131 3.816 3.960 -0.022 0.000 0.186 13 G HA3 -0.131 3.816 3.960 -0.022 0.000 0.186 13 G C 0.387 175.248 174.900 -0.066 0.000 1.437 13 G CA 0.507 45.328 45.100 -0.467 0.000 0.813 13 G HN 0.815 nan 8.290 nan 0.000 0.663 14 K N -0.267 120.150 120.400 0.028 0.000 5.946 14 K HA -0.115 4.192 4.320 -0.022 0.000 0.541 14 K C -2.839 173.667 176.600 -0.157 0.000 1.298 14 K CA 0.420 56.670 56.287 -0.061 0.000 1.487 14 K CB -1.420 31.051 32.500 -0.048 0.000 1.783 14 K HN 0.244 nan 8.250 nan 0.000 0.380 15 P HA 0.066 nan 4.420 nan 0.000 0.271 15 P C -0.296 176.849 177.300 -0.258 0.000 1.216 15 P CA -0.274 62.446 63.100 -0.634 0.000 0.776 15 P CB 0.475 31.695 31.700 -0.800 0.000 0.881 16 N N 4.937 123.541 118.700 -0.160 0.000 2.394 16 N HA -0.051 4.676 4.740 -0.022 0.000 0.282 16 N C -1.496 173.962 175.510 -0.087 0.000 1.351 16 N CA -1.015 51.986 53.050 -0.082 0.000 0.936 16 N CB -0.270 38.191 38.487 -0.043 0.000 1.274 16 N HN 0.197 nan 8.380 nan 0.000 0.489 17 P HA -0.235 nan 4.420 nan 0.000 0.218 17 P C 1.251 178.520 177.300 -0.052 0.000 1.150 17 P CA 1.477 64.538 63.100 -0.065 0.000 0.841 17 P CB 0.065 31.738 31.700 -0.046 0.000 0.784 18 S N -2.391 113.284 115.700 -0.041 0.000 2.406 18 S HA -0.033 4.424 4.470 -0.022 0.000 0.228 18 S C 0.905 175.483 174.600 -0.037 0.000 1.020 18 S CA 0.942 59.123 58.200 -0.031 0.000 0.965 18 S CB -1.144 62.044 63.200 -0.020 0.000 0.798 18 S HN 0.113 nan 8.310 nan 0.000 0.488 19 T N -0.032 114.493 114.554 -0.048 0.000 2.940 19 T HA 0.652 4.989 4.350 -0.022 0.000 0.288 19 T C 1.212 175.864 174.700 -0.080 0.000 1.033 19 T CA -0.357 61.711 62.100 -0.053 0.000 1.033 19 T CB 1.444 70.283 68.868 -0.048 0.000 1.079 19 T HN 0.184 nan 8.240 nan 0.000 0.496 20 G N 0.625 109.379 108.800 -0.076 0.000 2.535 20 G HA2 -0.044 3.903 3.960 -0.022 0.000 0.218 20 G HA3 -0.044 3.903 3.960 -0.022 0.000 0.218 20 G C 0.403 175.214 174.900 -0.148 0.000 1.122 20 G CA 0.460 45.502 45.100 -0.098 0.000 0.769 20 G HN 0.546 nan 8.290 nan 0.000 0.549 21 K N -0.677 119.645 120.400 -0.131 0.000 2.087 21 K HA 0.463 4.770 4.320 -0.022 0.000 0.255 21 K C -0.974 175.529 176.600 -0.162 0.000 0.988 21 K CA -0.700 55.515 56.287 -0.120 0.000 0.915 21 K CB 1.062 33.513 32.500 -0.082 0.000 1.043 21 K HN 0.139 nan 8.250 nan 0.000 0.457 22 Y N 0.335 120.602 120.300 -0.055 0.000 2.335 22 Y HA 0.137 4.674 4.550 -0.022 0.000 0.323 22 Y C 0.615 176.495 175.900 -0.033 0.000 1.224 22 Y CA -0.383 57.713 58.100 -0.006 0.000 1.241 22 Y CB 1.349 39.834 38.460 0.041 0.000 1.235 22 Y HN 0.490 nan 8.280 nan 0.000 0.492 23 T N 0.515 115.191 114.554 0.204 0.000 2.795 23 T HA 0.659 4.996 4.350 -0.022 0.000 0.282 23 T C -0.780 174.017 174.700 0.161 0.000 0.980 23 T CA -0.784 61.394 62.100 0.130 0.000 1.012 23 T CB 0.958 69.895 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.618 122.627 119.914 0.158 0.000 2.577 24 V HA 0.391 4.498 4.120 -0.022 0.000 0.303 24 V C 0.124 176.435 176.094 0.361 0.000 1.042 24 V CA -0.959 61.490 62.300 0.247 0.000 0.872 24 V CB 2.182 34.192 31.823 0.312 0.000 0.998 24 V HN 1.080 nan 8.190 nan 0.000 0.423 25 S N 3.555 119.392 115.700 0.228 0.000 2.564 25 S HA 0.366 4.823 4.470 -0.022 0.000 0.278 25 S C 0.311 175.021 174.600 0.183 0.000 1.333 25 S CA -0.086 58.230 58.200 0.192 0.000 1.048 25 S CB 0.955 64.201 63.200 0.076 0.000 0.900 25 S HN 0.654 nan 8.310 nan 0.000 0.505 26 F N 2.196 122.167 119.950 0.035 0.000 2.293 26 F HA 0.416 4.929 4.527 -0.023 0.000 0.272 26 F C 0.523 176.255 175.800 -0.113 0.000 1.053 26 F CA -0.036 57.893 58.000 -0.118 0.000 1.152 26 F CB 0.072 38.925 39.000 -0.245 0.000 1.119 26 F HN 0.542 nan 8.300 nan 0.000 0.564 27 I N 1.551 122.212 120.570 0.152 0.000 6.907 27 I HA -0.277 3.880 4.170 -0.022 0.000 0.126 27 I C 0.750 176.943 176.117 0.126 0.000 1.831 27 I CA 0.245 61.585 61.300 0.067 0.000 2.040 27 I CB -1.200 36.773 38.000 -0.045 0.000 3.562 27 I HN 0.408 nan 8.210 nan 0.000 0.170 28 E N 2.701 123.071 120.200 0.284 0.000 2.171 28 E HA -0.056 4.281 4.350 -0.022 0.000 0.197 28 E C 1.548 178.210 176.600 0.103 0.000 0.997 28 E CA 1.106 57.664 56.400 0.263 0.000 0.810 28 E CB 0.034 29.787 29.700 0.088 0.000 0.738 28 E HN 0.922 nan 8.360 nan 0.000 0.467 29 G N 1.917 110.749 108.800 0.054 0.000 2.796 29 G HA2 -0.230 3.717 3.960 -0.022 0.000 0.226 29 G HA3 -0.230 3.717 3.960 -0.022 0.000 0.226 29 G C -0.798 174.117 174.900 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 -0.484 119.926 120.400 0.017 0.000 2.506 30 D HA 0.797 5.424 4.640 -0.022 0.000 0.254 30 D C 1.225 177.534 176.300 0.015 0.000 1.089 30 D CA 0.806 54.815 54.000 0.015 0.000 1.050 30 D CB 0.702 41.510 40.800 0.013 0.000 1.221 30 D HN 2.040 nan 8.370 nan 0.000 0.589 31 G N 0.310 109.116 108.800 0.010 0.000 2.514 31 G HA2 -0.302 3.645 3.960 -0.022 0.000 0.265 31 G HA3 -0.302 3.645 3.960 -0.022 0.000 0.265 31 G C 0.878 175.780 174.900 0.004 0.000 1.150 31 G CA 0.269 45.373 45.100 0.007 0.000 0.959 31 G HN 1.184 nan 8.290 nan 0.000 0.556 32 I N 0.618 121.190 120.570 0.003 0.000 3.334 32 I HA 0.348 4.505 4.170 -0.022 0.000 0.282 32 I C 2.205 178.331 176.117 0.015 0.000 1.313 32 I CA 1.451 62.748 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 2.630 111.448 108.800 0.030 0.000 2.514 33 G HA2 -0.174 3.773 3.960 -0.022 0.000 0.217 33 G HA3 -0.174 3.773 3.960 -0.022 0.000 0.217 33 G C -0.426 174.495 174.900 0.034 0.000 1.198 33 G CA 1.187 46.313 45.100 0.043 0.000 0.780 33 G HN 0.382 nan 8.290 nan 0.000 0.565 34 P HA -0.137 nan 4.420 nan 0.000 0.214 34 P C 1.812 179.092 177.300 -0.033 0.000 1.169 34 P CA 1.975 65.063 63.100 -0.021 0.000 0.908 34 P CB -0.213 31.475 31.700 -0.021 0.000 0.791 35 E N -0.505 119.683 120.200 -0.020 0.000 2.051 35 E HA -0.154 4.183 4.350 -0.022 0.000 0.192 35 E C 2.233 178.826 176.600 -0.011 0.000 0.991 35 E CA 0.886 57.274 56.400 -0.020 0.000 0.799 35 E CB -1.224 28.466 29.700 -0.017 0.000 0.748 35 E HN 0.188 nan 8.360 nan 0.000 0.449 36 I N 1.321 121.892 120.570 0.002 0.000 2.423 36 I HA -0.245 3.912 4.170 -0.022 0.000 0.254 36 I C 1.876 178.014 176.117 0.035 0.000 1.151 36 I CA 0.852 62.164 61.300 0.021 0.000 1.421 36 I CB 0.071 38.094 38.000 0.039 0.000 1.079 36 I HN 0.077 nan 8.210 nan 0.000 0.431 37 S N 0.819 116.533 115.700 0.023 0.000 2.336 37 S HA -0.180 4.277 4.470 -0.022 0.000 0.216 37 S C 1.803 176.293 174.600 -0.185 0.000 1.032 37 S CA 1.571 59.783 58.200 0.019 0.000 0.973 37 S CB -0.108 63.089 63.200 -0.005 0.000 0.888 37 S HN 0.476 nan 8.310 nan 0.000 0.455 38 K N 1.449 121.729 120.400 -0.199 0.000 2.283 38 K HA 0.040 4.347 4.320 -0.022 0.000 0.202 38 K C 2.015 178.574 176.600 -0.070 0.000 1.048 38 K CA 1.497 57.671 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 0.321 116.008 115.700 -0.021 0.000 2.374 39 S HA -0.128 4.329 4.470 -0.022 0.000 0.227 39 S C 1.824 176.466 174.600 0.071 0.000 1.037 39 S CA 1.534 59.761 58.200 0.044 0.000 1.024 39 S CB -0.328 62.913 63.200 0.068 0.000 0.861 39 S HN 0.273 nan 8.310 nan 0.000 0.456 40 V N 1.339 121.272 119.914 0.031 0.000 2.488 40 V HA -0.034 4.073 4.120 -0.022 0.000 0.246 40 V C 2.486 178.622 176.094 0.069 0.000 1.046 40 V CA 1.716 64.041 62.300 0.042 0.000 1.053 40 V CB -0.642 31.147 31.823 -0.058 0.000 0.679 40 V HN 0.421 nan 8.190 nan 0.000 0.458 41 K N 0.285 120.657 120.400 -0.046 0.000 2.063 41 K HA -0.180 4.127 4.320 -0.022 0.000 0.208 41 K C 2.271 179.029 176.600 0.263 0.000 1.048 41 K CA 1.464 57.831 56.287 0.133 0.000 0.928 41 K CB -0.193 32.247 32.500 -0.099 0.000 0.713 41 K HN 0.412 nan 8.250 nan 0.000 0.442 42 K N 0.728 121.218 120.400 0.151 0.000 1.985 42 K HA -0.107 4.200 4.320 -0.022 0.000 0.210 42 K C 2.154 178.869 176.600 0.192 0.000 1.047 42 K CA 1.399 57.774 56.287 0.147 0.000 0.932 42 K CB -0.319 32.236 32.500 0.090 0.000 0.716 42 K HN 0.135 nan 8.250 nan 0.000 0.439 43 I N 0.437 121.134 120.570 0.212 0.000 2.315 43 I HA -0.287 3.870 4.170 -0.022 0.000 0.251 43 I C 2.247 178.553 176.117 0.316 0.000 1.125 43 I CA 1.287 62.726 61.300 0.231 0.000 1.392 43 I CB -0.306 37.841 38.000 0.244 0.000 1.065 43 I HN 0.019 nan 8.210 nan 0.000 0.424 44 F N 0.891 120.944 119.950 0.173 0.000 2.128 44 F HA -0.204 4.311 4.527 -0.021 0.000 0.295 44 F C 2.985 178.860 175.800 0.124 0.000 1.100 44 F CA 1.539 59.652 58.000 0.188 0.000 1.260 44 F CB -0.868 38.341 39.000 0.349 0.000 1.009 44 F HN 0.069 nan 8.300 nan 0.000 0.476 45 S N 0.426 116.311 115.700 0.309 0.000 2.369 45 S HA -0.303 4.154 4.470 -0.022 0.000 0.225 45 S C 2.383 177.045 174.600 0.103 0.000 1.043 45 S CA 1.855 60.154 58.200 0.165 0.000 1.074 45 S CB -0.939 62.351 63.200 0.150 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.642 124.524 122.820 0.104 0.000 1.917 46 A HA 0.135 4.442 4.320 -0.022 0.000 0.219 46 A C 2.419 180.033 177.584 0.050 0.000 1.182 46 A CA 2.126 54.202 52.037 0.066 0.000 0.633 46 A CB -1.443 17.594 19.000 0.061 0.000 0.819 46 A HN 1.167 nan 8.150 nan 0.000 0.448 47 A N -1.220 121.631 122.820 0.051 0.000 2.238 47 A HA 0.227 4.534 4.320 -0.022 0.000 0.208 47 A C 0.634 178.274 177.584 0.093 0.000 1.177 47 A CA 0.574 52.638 52.037 0.045 0.000 0.804 47 A CB -0.426 18.587 19.000 0.023 0.000 0.823 47 A HN 0.589 nan 8.150 nan 0.000 0.482 48 N N -1.087 117.650 118.700 0.062 0.000 2.758 48 N HA -0.129 4.598 4.740 -0.022 0.000 0.248 48 N C -0.012 175.505 175.510 0.012 0.000 1.076 48 N CA 1.030 54.116 53.050 0.061 0.000 0.696 48 N CB -2.512 36.027 38.487 0.087 0.000 0.979 48 N HN 0.846 nan 8.380 nan 0.000 0.550 49 V N -2.246 117.586 119.914 -0.135 0.000 2.521 49 V HA 0.333 4.440 4.120 -0.022 0.000 0.286 49 V C -1.394 174.555 176.094 -0.242 0.000 1.034 49 V CA -1.311 60.745 62.300 -0.407 0.000 1.045 49 V CB 0.805 32.340 31.823 -0.480 0.000 0.974 49 V HN -0.061 nan 8.190 nan 0.000 0.480 50 P HA 0.290 nan 4.420 nan 0.000 0.271 50 P C -0.418 176.875 177.300 -0.012 0.000 1.601 50 P CA 0.781 63.845 63.100 -0.061 0.000 0.856 50 P CB -0.533 31.208 31.700 0.068 0.000 1.820 51 I N 0.867 121.351 120.570 -0.142 0.000 2.534 51 I HA 0.209 4.366 4.170 -0.022 0.000 0.288 51 I C 0.217 176.059 176.117 -0.458 0.000 1.077 51 I CA -0.881 60.258 61.300 -0.268 0.000 1.051 51 I CB 2.667 40.435 38.000 -0.386 0.000 1.234 51 I HN 0.013 nan 8.210 nan 0.000 0.425 52 E N 5.316 125.299 120.200 -0.362 0.000 2.179 52 E HA 0.363 4.700 4.350 -0.022 0.000 0.275 52 E C -1.813 174.621 176.600 -0.277 0.000 0.945 52 E CA -0.797 55.413 56.400 -0.317 0.000 0.792 52 E CB 1.483 31.119 29.700 -0.107 0.000 1.125 52 E HN 0.412 nan 8.360 nan 0.000 0.397 53 W N 1.905 123.249 121.300 0.074 0.000 2.331 53 W HA 0.211 4.858 4.660 -0.021 0.000 0.306 53 W C 0.340 176.899 176.519 0.066 0.000 1.162 53 W CA -0.656 56.738 57.345 0.081 0.000 1.232 53 W CB 1.123 30.596 29.460 0.021 0.000 1.235 53 W HN 0.612 nan 8.180 nan 0.000 0.479 54 E N 3.221 123.635 120.200 0.357 0.000 2.490 54 E HA 0.124 4.461 4.350 -0.022 0.000 0.232 54 E C 0.098 176.825 176.600 0.212 0.000 1.091 54 E CA -0.327 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 1.664 117.480 115.700 0.193 0.000 2.549 55 S HA 0.156 4.613 4.470 -0.022 0.000 0.286 55 S C 0.289 174.960 174.600 0.118 0.000 1.314 55 S CA -0.511 57.788 58.200 0.164 0.000 1.062 55 S CB 0.088 63.335 63.200 0.078 0.000 0.865 55 S HN 0.500 nan 8.310 nan 0.000 0.498 56 C N 1.440 120.808 119.300 0.113 0.000 3.080 56 C HA 0.832 5.279 4.460 -0.022 0.000 0.307 56 C C -0.853 174.181 174.990 0.074 0.000 1.311 56 C CA -1.030 58.039 59.018 0.087 0.000 1.533 56 C CB 0.909 28.703 27.740 0.089 0.000 1.970 56 C HN 0.877 nan 8.230 nan 0.000 0.467 57 D N 0.271 120.710 120.400 0.064 0.000 2.344 57 D HA 0.519 5.146 4.640 -0.022 0.000 0.239 57 D C 0.602 176.935 176.300 0.055 0.000 1.064 57 D CA -0.614 53.418 54.000 0.054 0.000 0.829 57 D CB 1.760 42.588 40.800 0.047 0.000 1.129 57 D HN 0.681 nan 8.370 nan 0.000 0.506 58 V N 1.062 121.005 119.914 0.050 0.000 3.514 58 V HA 0.270 4.377 4.120 -0.022 0.000 0.301 58 V C 0.743 176.856 176.094 0.032 0.000 1.346 58 V CA -0.573 61.756 62.300 0.048 0.000 1.156 58 V CB -0.646 31.207 31.823 0.050 0.000 1.029 58 V HN 0.402 nan 8.190 nan 0.000 0.428 59 S N 3.614 119.337 115.700 0.038 0.000 2.596 59 S HA 0.202 4.659 4.470 -0.022 0.000 0.298 59 S C -2.044 172.584 174.600 0.046 0.000 1.255 59 S CA 0.017 58.244 58.200 0.046 0.000 1.083 59 S CB 0.314 63.545 63.200 0.052 0.000 0.837 59 S HN 0.472 nan 8.310 nan 0.000 0.499 60 P HA 0.317 nan 4.420 nan 0.000 0.279 60 P C -0.133 177.204 177.300 0.061 0.000 1.239 60 P CA -0.420 62.666 63.100 -0.022 0.000 0.789 60 P CB 0.474 32.096 31.700 -0.131 0.000 0.933 61 I N 1.112 121.681 120.570 -0.003 0.000 3.562 61 I HA 0.307 4.464 4.170 -0.022 0.000 0.285 61 I C 0.367 176.506 176.117 0.036 0.000 1.211 61 I CA -0.353 61.011 61.300 0.106 0.000 0.887 61 I CB 0.291 38.319 38.000 0.046 0.000 1.581 61 I HN 0.215 nan 8.210 nan 0.000 0.735 62 F N 0.958 120.908 119.950 -0.001 0.000 2.566 62 F HA 0.261 4.786 4.527 -0.004 0.000 0.352 62 F C -0.364 175.431 175.800 -0.008 0.000 1.534 62 F CA -0.460 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 3.035 122.991 119.914 0.070 0.000 2.434 63 V HA -0.046 4.061 4.120 -0.022 0.000 0.281 63 V C 0.439 176.554 176.094 0.034 0.000 1.005 63 V CA 0.419 62.744 62.300 0.041 0.000 1.089 63 V CB -0.423 31.403 31.823 0.005 0.000 0.978 63 V HN 0.755 nan 8.190 nan 0.000 0.474 64 N N 4.455 123.182 118.700 0.045 0.000 2.780 64 N HA -0.208 4.519 4.740 -0.022 0.000 0.247 64 N C 1.212 176.753 175.510 0.051 0.000 1.076 64 N CA 1.119 54.190 53.050 0.035 0.000 0.688 64 N CB -1.312 37.184 38.487 0.016 0.000 0.957 64 N HN 1.281 nan 8.380 nan 0.000 0.551 65 G N -0.552 108.304 108.800 0.093 0.000 2.494 65 G HA2 -0.368 3.579 3.960 -0.022 0.000 0.252 65 G HA3 -0.368 3.579 3.960 -0.022 0.000 0.252 65 G C 0.212 175.214 174.900 0.169 0.000 1.025 65 G CA 0.841 46.016 45.100 0.124 0.000 0.638 65 G HN 0.587 nan 8.290 nan 0.000 0.544 66 L N 3.110 124.377 121.223 0.074 0.000 2.313 66 L HA 0.570 4.897 4.340 -0.022 0.000 0.282 66 L C 1.013 177.805 176.870 -0.130 0.000 1.092 66 L CA 0.778 55.622 54.840 0.006 0.000 0.831 66 L CB 0.286 42.339 42.059 -0.011 0.000 1.159 66 L HN 0.491 nan 8.230 nan 0.000 0.442 67 T N 2.630 117.005 114.554 -0.298 0.000 2.829 67 T HA 0.216 4.553 4.350 -0.022 0.000 0.293 67 T C 0.332 174.806 174.700 -0.376 0.000 0.970 67 T CA -0.227 61.471 62.100 -0.671 0.000 1.168 67 T CB -0.025 68.359 68.868 -0.806 0.000 0.911 67 T HN 0.773 nan 8.240 nan 0.000 0.535 68 T N 4.229 118.584 114.554 -0.332 0.000 2.949 68 T HA 0.612 4.949 4.350 -0.022 0.000 0.287 68 T C -0.196 174.398 174.700 -0.175 0.000 1.034 68 T CA -0.737 61.243 62.100 -0.200 0.000 1.018 68 T CB 1.229 70.020 68.868 -0.127 0.000 1.135 68 T HN 0.857 nan 8.240 nan 0.000 0.532 69 I N 1.669 122.156 120.570 -0.139 0.000 2.377 69 I HA 0.526 4.683 4.170 -0.022 0.000 0.293 69 I C -2.734 173.356 176.117 -0.046 0.000 0.987 69 I CA -2.462 58.784 61.300 -0.089 0.000 1.185 69 I CB 1.130 39.076 38.000 -0.091 0.000 1.341 69 I HN 0.296 nan 8.210 nan 0.000 0.455 70 P HA 0.002 nan 4.420 nan 0.000 0.264 70 P C -0.243 177.076 177.300 0.030 0.000 1.173 70 P CA 0.376 63.487 63.100 0.019 0.000 0.761 70 P CB 0.510 32.233 31.700 0.037 0.000 0.794 71 D N 3.877 124.295 120.400 0.029 0.000 2.097 71 D HA -0.119 4.508 4.640 -0.022 0.000 0.195 71 D C -0.635 175.701 176.300 0.060 0.000 0.989 71 D CA 1.716 55.739 54.000 0.039 0.000 0.827 71 D CB -1.614 39.204 40.800 0.031 0.000 0.966 71 D HN 0.371 nan 8.370 nan 0.000 0.456 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 1.092 178.443 177.300 0.085 0.000 1.165 72 P CA 2.486 65.624 63.100 0.065 0.000 0.922 72 P CB -0.127 31.608 31.700 0.057 0.000 0.794 73 A N -1.279 121.599 122.820 0.096 0.000 1.929 73 A HA -0.107 4.200 4.320 -0.022 0.000 0.216 73 A C 2.342 180.047 177.584 0.203 0.000 1.176 73 A CA 1.538 53.653 52.037 0.130 0.000 0.628 73 A CB -1.540 17.536 19.000 0.127 0.000 0.816 73 A HN 0.031 nan 8.150 nan 0.000 0.444 74 V N 0.507 120.541 119.914 0.199 0.000 2.237 74 V HA -0.296 3.811 4.120 -0.022 0.000 0.245 74 V C 2.769 179.004 176.094 0.235 0.000 1.046 74 V CA 2.112 64.573 62.300 0.268 0.000 1.007 74 V CB -0.901 30.981 31.823 0.099 0.000 0.638 74 V HN 0.593 nan 8.190 nan 0.000 0.445 75 Q N 0.071 119.957 119.800 0.143 0.000 2.077 75 Q HA -0.245 4.082 4.340 -0.022 0.000 0.206 75 Q C 2.517 178.586 176.000 0.115 0.000 0.989 75 Q CA 2.259 58.131 55.803 0.115 0.000 0.853 75 Q CB -1.109 27.679 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 4.322 4.470 -0.022 0.000 0.222 76 S C 2.032 176.681 174.600 0.081 0.000 1.035 76 S CA 1.136 59.393 58.200 0.096 0.000 1.025 76 S CB -0.209 63.048 63.200 0.095 0.000 0.902 76 S HN 0.370 nan 8.310 nan 0.000 0.440 77 I N 0.985 121.593 120.570 0.063 0.000 2.439 77 I HA -0.092 4.065 4.170 -0.022 0.000 0.251 77 I C 2.389 178.486 176.117 -0.033 0.000 1.139 77 I CA 1.348 62.603 61.300 -0.075 0.000 1.438 77 I CB -0.634 37.143 38.000 -0.372 0.000 1.085 77 I HN 0.381 nan 8.210 nan 0.000 0.427 78 T N 0.423 115.048 114.554 0.118 0.000 2.904 78 T HA -0.149 4.188 4.350 -0.022 0.000 0.267 78 T C 1.806 176.574 174.700 0.115 0.000 1.059 78 T CA 0.898 63.090 62.100 0.155 0.000 1.137 78 T CB -0.052 68.941 68.868 0.207 0.000 0.879 78 T HN 0.295 nan 8.240 nan 0.000 0.467 79 K N 1.785 122.247 120.400 0.104 0.000 1.969 79 K HA -0.066 4.241 4.320 -0.022 0.000 0.220 79 K C 0.242 176.910 176.600 0.112 0.000 1.040 79 K CA 0.953 57.298 56.287 0.097 0.000 0.981 79 K CB -0.266 32.287 32.500 0.088 0.000 0.746 79 K HN 0.249 nan 8.250 nan 0.000 0.444 80 N N 2.711 121.483 118.700 0.120 0.000 2.440 80 N HA -0.057 4.670 4.740 -0.022 0.000 0.265 80 N C 0.389 176.004 175.510 0.174 0.000 1.239 80 N CA 0.325 53.475 53.050 0.167 0.000 0.909 80 N CB 0.567 39.148 38.487 0.156 0.000 1.066 80 N HN 0.294 nan 8.380 nan 0.000 0.474 81 L N 1.372 122.765 121.223 0.283 0.000 2.713 81 L HA 0.106 4.433 4.340 -0.022 0.000 0.245 81 L C -0.009 176.990 176.870 0.215 0.000 1.169 81 L CA 0.089 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 -0.869 119.120 119.914 0.126 0.000 3.077 82 V HA 0.780 4.887 4.120 -0.022 0.000 0.299 82 V C -0.878 175.235 176.094 0.031 0.000 1.276 82 V CA -0.671 61.669 62.300 0.066 0.000 0.993 82 V CB 2.247 34.062 31.823 -0.013 0.000 1.076 82 V HN 0.097 nan 8.190 nan 0.000 0.434 83 A N 3.138 125.966 122.820 0.014 0.000 2.587 83 A HA 0.961 5.268 4.320 -0.022 0.000 0.293 83 A C -1.901 175.656 177.584 -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 20.869 19.000 -0.140 0.000 1.291 83 A HN 1.263 nan 8.150 nan 0.000 0.407 84 L N 1.534 122.628 121.223 -0.215 0.000 2.454 84 L HA 0.506 4.833 4.340 -0.022 0.000 0.258 84 L C -0.178 176.330 176.870 -0.603 0.000 1.025 84 L CA -0.217 54.399 54.840 -0.374 0.000 0.901 84 L CB 0.724 42.462 42.059 -0.535 0.000 1.210 84 L HN 0.709 nan 8.230 nan 0.000 0.457 85 K N 2.640 122.822 120.400 -0.363 0.000 2.143 85 K HA 0.845 5.152 4.320 -0.022 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 34.012 32.500 -0.184 0.000 1.047 85 K HN 0.457 nan 8.250 nan 0.000 0.458 86 G N 1.896 110.569 108.800 -0.212 0.000 2.543 86 G HA2 0.428 4.375 3.960 -0.022 0.000 0.267 86 G HA3 0.428 4.375 3.960 -0.022 0.000 0.267 86 G C -2.539 172.299 174.900 -0.103 0.000 1.406 86 G CA -1.507 43.514 45.100 -0.131 0.000 1.048 86 G HN 0.535 nan 8.290 nan 0.000 0.548 87 P HA 0.469 nan 4.420 nan 0.000 0.284 87 P C -1.050 176.239 177.300 -0.018 0.000 1.253 87 P CA -0.372 62.699 63.100 -0.047 0.000 0.800 87 P CB 1.337 33.054 31.700 0.028 0.000 0.961 88 L N 0.079 121.289 121.223 -0.022 0.000 2.350 88 L HA 0.910 5.237 4.340 -0.022 0.000 0.260 88 L C 0.329 177.196 176.870 -0.005 0.000 1.015 88 L CA -1.546 53.289 54.840 -0.008 0.000 0.821 88 L CB 0.102 42.156 42.059 -0.009 0.000 1.370 88 L HN 0.314 nan 8.230 nan 0.000 0.416 89 A N -0.280 122.543 122.820 0.004 0.000 2.311 89 A HA 0.643 4.950 4.320 -0.022 0.000 0.272 89 A C 0.227 177.813 177.584 0.003 0.000 1.438 89 A CA 0.057 52.097 52.037 0.005 0.000 0.819 89 A CB -0.293 18.713 19.000 0.010 0.000 1.336 89 A HN 0.781 nan 8.150 nan 0.000 0.528 90 T N 2.151 116.709 114.554 0.007 0.000 3.332 90 T HA 0.459 4.796 4.350 -0.022 0.000 0.385 90 T C -2.023 172.692 174.700 0.024 0.000 1.695 90 T CA -0.566 61.538 62.100 0.007 0.000 1.397 90 T CB -0.192 68.674 68.868 -0.002 0.000 1.100 90 T HN 0.560 nan 8.240 nan 0.000 0.669 97 R N 1.369 121.833 120.500 -0.060 0.000 3.076 97 R HA -0.058 4.269 4.340 -0.022 0.000 0.293 97 R C -1.373 174.872 176.300 -0.092 0.000 0.724 97 R CA 0.605 56.657 56.100 -0.080 0.000 0.919 97 R CB -1.148 29.112 30.300 -0.066 0.000 1.493 97 R HN 0.341 nan 8.270 nan 0.000 0.391 98 S N 3.190 118.835 115.700 -0.091 0.000 4.039 98 S HA -0.185 4.272 4.470 -0.022 0.000 0.484 98 S C 1.404 175.960 174.600 -0.073 0.000 1.094 98 S CA 0.737 58.891 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 5.738 126.925 121.223 -0.060 0.000 2.046 99 L HA -0.046 4.281 4.340 -0.022 0.000 0.208 99 L C 1.909 178.748 176.870 -0.053 0.000 1.077 99 L CA 2.261 57.066 54.840 -0.059 0.000 0.747 99 L CB -0.882 41.155 42.059 -0.036 0.000 0.896 99 L HN 0.773 nan 8.230 nan 0.000 0.432 100 N N -0.692 117.979 118.700 -0.048 0.000 2.309 100 N HA -0.147 4.580 4.740 -0.022 0.000 0.182 100 N C 1.732 177.215 175.510 -0.044 0.000 1.018 100 N CA 1.122 54.145 53.050 -0.046 0.000 0.876 100 N CB -0.364 38.093 38.487 -0.051 0.000 0.972 100 N HN 0.343 nan 8.380 nan 0.000 0.434 101 L N 0.861 122.053 121.223 -0.051 0.000 2.068 101 L HA -0.044 4.283 4.340 -0.022 0.000 0.204 101 L C 1.330 178.166 176.870 -0.056 0.000 1.076 101 L CA 1.704 56.515 54.840 -0.048 0.000 0.753 101 L CB -1.356 40.672 42.059 -0.053 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.659 112.849 114.554 -0.077 0.000 3.113 102 T HA -0.108 4.229 4.350 -0.022 0.000 0.263 102 T C 1.825 176.459 174.700 -0.110 0.000 1.143 102 T CA 0.376 62.415 62.100 -0.103 0.000 1.090 102 T CB -0.233 68.555 68.868 -0.132 0.000 0.922 102 T HN 0.145 nan 8.240 nan 0.000 0.521 103 L N 1.030 122.218 121.223 -0.060 0.000 2.131 103 L HA 0.274 4.601 4.340 -0.022 0.000 0.206 103 L C 2.616 179.516 176.870 0.050 0.000 1.087 103 L CA 1.280 56.123 54.840 0.005 0.000 0.767 103 L CB -0.492 41.594 42.059 0.044 0.000 0.917 103 L HN 0.135 nan 8.230 nan 0.000 0.441 104 R N -0.912 119.593 120.500 0.008 0.000 2.090 104 R HA -0.079 4.248 4.340 -0.022 0.000 0.228 104 R C 2.145 178.450 176.300 0.009 0.000 1.110 104 R CA 0.902 57.013 56.100 0.018 0.000 0.973 104 R CB -0.174 30.118 30.300 -0.014 0.000 0.869 104 R HN 0.260 nan 8.270 nan 0.000 0.440 105 K N 0.179 120.558 120.400 -0.035 0.000 2.148 105 K HA -0.073 4.234 4.320 -0.022 0.000 0.204 105 K C 1.963 178.508 176.600 -0.091 0.000 1.050 105 K CA 1.723 57.983 56.287 -0.044 0.000 0.942 105 K CB 0.058 32.526 32.500 -0.053 0.000 0.724 105 K HN 0.275 nan 8.250 nan 0.000 0.446 106 T N -2.512 111.917 114.554 -0.208 0.000 3.100 106 T HA 0.042 4.379 4.350 -0.022 0.000 0.253 106 T C 1.154 175.546 174.700 -0.513 0.000 1.118 106 T CA 0.388 62.251 62.100 -0.394 0.000 1.058 106 T CB -0.052 68.459 68.868 -0.594 0.000 0.953 106 T HN 0.071 nan 8.240 nan 0.000 0.515 107 F N 0.815 120.763 119.950 -0.004 0.000 2.729 107 F HA 0.473 4.987 4.527 -0.021 0.000 0.315 107 F C 1.671 177.483 175.800 0.021 0.000 1.102 107 F CA -0.553 57.449 58.000 0.003 0.000 1.204 107 F CB 0.723 39.708 39.000 -0.025 0.000 1.052 107 F HN 0.285 nan 8.300 nan 0.000 0.551 108 G N 2.209 111.111 108.800 0.170 0.000 2.249 108 G HA2 -0.306 3.641 3.960 -0.022 0.000 0.273 108 G HA3 -0.306 3.641 3.960 -0.022 0.000 0.273 108 G C 0.027 175.027 174.900 0.168 0.000 1.036 108 G CA -0.154 45.056 45.100 0.185 0.000 0.824 108 G HN 0.300 nan 8.290 nan 0.000 0.504 109 L N -0.488 120.770 121.223 0.059 0.000 2.367 109 L HA 0.565 4.892 4.340 -0.022 0.000 0.275 109 L C 1.415 178.243 176.870 -0.071 0.000 1.129 109 L CA -0.404 54.359 54.840 -0.127 0.000 0.839 109 L CB 0.369 42.336 42.059 -0.152 0.000 1.133 109 L HN 0.325 nan 8.230 nan 0.000 0.453 110 F N 0.313 120.173 119.950 -0.150 0.000 2.915 110 F HA 0.655 5.169 4.527 -0.022 0.000 0.347 110 F C 0.196 175.889 175.800 -0.178 0.000 1.104 110 F CA -0.766 57.153 58.000 -0.135 0.000 1.126 110 F CB 0.153 39.085 39.000 -0.112 0.000 1.145 110 F HN 0.260 nan 8.300 nan 0.000 0.541 111 A N 1.305 123.833 122.820 -0.485 0.000 2.375 111 A HA 0.601 4.908 4.320 -0.022 0.000 0.295 111 A C -1.525 175.802 177.584 -0.429 0.000 1.066 111 A CA -0.563 51.248 52.037 -0.377 0.000 0.722 111 A CB 0.596 19.283 19.000 -0.521 0.000 1.206 111 A HN 0.180 nan 8.150 nan 0.000 0.435 112 N N 1.475 120.006 118.700 -0.282 0.000 2.419 112 N HA 0.478 5.205 4.740 -0.022 0.000 0.264 112 N C -0.866 174.488 175.510 -0.260 0.000 1.031 112 N CA 0.036 52.925 53.050 -0.268 0.000 0.951 112 N CB 1.195 39.570 38.487 -0.187 0.000 1.101 112 N HN 0.325 nan 8.380 nan 0.000 0.488 113 V N 4.797 124.537 119.914 -0.291 0.000 2.350 113 V HA 0.512 4.619 4.120 -0.022 0.000 0.276 113 V C 0.160 176.155 176.094 -0.166 0.000 1.028 113 V CA -0.667 61.477 62.300 -0.259 0.000 0.860 113 V CB 0.879 32.505 31.823 -0.328 0.000 0.990 113 V HN 0.487 nan 8.190 nan 0.000 0.453 114 R N 5.359 125.782 120.500 -0.128 0.000 2.468 114 R HA 0.471 4.798 4.340 -0.022 0.000 0.302 114 R C -3.019 173.257 176.300 -0.040 0.000 1.041 114 R CA -1.700 54.354 56.100 -0.076 0.000 0.899 114 R CB 2.697 32.950 30.300 -0.078 0.000 1.167 114 R HN 0.427 nan 8.270 nan 0.000 0.483 115 P HA 0.463 nan 4.420 nan 0.000 0.296 115 P C -1.368 175.948 177.300 0.027 0.000 1.301 115 P CA -0.781 62.339 63.100 0.034 0.000 0.862 115 P CB 1.920 33.666 31.700 0.076 0.000 1.046 116 A N 2.409 125.247 122.820 0.029 0.000 2.457 116 A HA 0.582 4.889 4.320 -0.022 0.000 0.283 116 A C -0.613 177.000 177.584 0.047 0.000 1.166 116 A CA -0.570 51.486 52.037 0.030 0.000 0.740 116 A CB 0.685 19.689 19.000 0.007 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.700 122.138 120.400 0.063 0.000 2.316 117 K HA 0.586 4.893 4.320 -0.022 0.000 0.251 117 K C -0.208 176.445 176.600 0.088 0.000 0.934 117 K CA -0.471 55.859 56.287 0.073 0.000 0.802 117 K CB 1.589 34.134 32.500 0.075 0.000 1.171 117 K HN 0.627 nan 8.250 nan 0.000 0.426 118 S N 2.787 118.543 115.700 0.094 0.000 2.558 118 S HA 0.051 4.508 4.470 -0.022 0.000 0.291 118 S C 0.157 174.830 174.600 0.122 0.000 1.306 118 S CA -0.200 58.068 58.200 0.114 0.000 1.056 118 S CB 0.170 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 2.937 123.606 120.570 0.166 0.000 2.359 119 I HA 0.217 4.374 4.170 -0.022 0.000 0.294 119 I C 0.671 176.887 176.117 0.165 0.000 0.987 119 I CA -0.697 60.704 61.300 0.167 0.000 1.225 119 I CB 1.157 39.272 38.000 0.193 0.000 1.366 119 I HN 0.553 nan 8.210 nan 0.000 0.466 120 E N 4.206 124.482 120.200 0.127 0.000 2.415 120 E HA 0.203 4.540 4.350 -0.022 0.000 0.260 120 E C 1.023 177.702 176.600 0.133 0.000 1.016 120 E CA 0.572 57.037 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 3.569 112.442 108.800 0.122 0.000 2.141 121 G HA2 -0.296 3.651 3.960 -0.022 0.000 0.242 121 G HA3 -0.296 3.651 3.960 -0.022 0.000 0.242 121 G C -0.216 174.811 174.900 0.212 0.000 0.982 121 G CA 0.111 45.290 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.100 121.074 119.950 0.040 0.000 2.500 122 F HA 0.746 5.260 4.527 -0.021 0.000 0.349 122 F C -0.145 175.674 175.800 0.033 0.000 1.127 122 F CA -2.040 55.981 58.000 0.035 0.000 0.998 122 F CB 1.500 40.522 39.000 0.036 0.000 1.237 122 F HN -0.083 nan 8.300 nan 0.000 0.439 123 K N 4.114 124.244 120.400 -0.451 0.000 2.285 123 K HA 0.393 4.700 4.320 -0.022 0.000 0.286 123 K C -0.024 176.239 176.600 -0.562 0.000 1.072 123 K CA -0.038 56.026 56.287 -0.371 0.000 0.913 123 K CB 0.542 32.920 32.500 -0.203 0.000 1.067 123 K HN 0.742 nan 8.250 nan 0.000 0.479 124 T N -0.672 113.666 114.554 -0.359 0.000 2.927 124 T HA 0.279 4.616 4.350 -0.022 0.000 0.286 124 T C 0.992 175.622 174.700 -0.117 0.000 1.040 124 T CA -0.618 61.344 62.100 -0.230 0.000 1.010 124 T CB 1.226 70.041 68.868 -0.089 0.000 1.177 124 T HN 0.406 nan 8.240 nan 0.000 0.546 125 T N -0.265 114.233 114.554 -0.094 0.000 2.867 125 T HA 0.044 4.381 4.350 -0.022 0.000 0.268 125 T C -0.004 174.503 174.700 -0.322 0.000 1.057 125 T CA 1.294 63.259 62.100 -0.225 0.000 1.136 125 T CB -0.585 68.096 68.868 -0.312 0.000 0.874 125 T HN 0.602 nan 8.240 nan 0.000 0.466 126 Y N 1.444 121.730 120.300 -0.023 0.000 2.361 126 Y HA 0.492 5.029 4.550 -0.022 0.000 0.332 126 Y C 0.625 176.524 175.900 -0.002 0.000 1.101 126 Y CA -1.097 57.000 58.100 -0.005 0.000 1.137 126 Y CB 1.029 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 0.600 120.887 120.200 0.145 0.000 2.299 127 E HA 0.309 4.646 4.350 -0.022 0.000 0.265 127 E C -0.766 175.890 176.600 0.094 0.000 0.911 127 E CA -1.122 55.330 56.400 0.086 0.000 0.789 127 E CB 1.681 31.404 29.700 0.039 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.719 118.026 118.700 0.074 0.000 2.693 128 N HA -0.201 4.526 4.740 -0.022 0.000 0.249 128 N C -0.309 175.249 175.510 0.080 0.000 1.119 128 N CA 0.502 53.593 53.050 0.069 0.000 0.717 128 N CB -1.125 37.398 38.487 0.059 0.000 1.071 128 N HN 0.264 nan 8.380 nan 0.000 0.555 129 V N 0.378 120.345 119.914 0.089 0.000 2.405 129 V HA 0.306 4.413 4.120 -0.022 0.000 0.264 129 V C -0.236 175.902 176.094 0.073 0.000 1.048 129 V CA 0.028 62.377 62.300 0.081 0.000 0.966 129 V CB 1.377 33.242 31.823 0.071 0.000 1.015 129 V HN 0.186 nan 8.190 nan 0.000 0.477 130 D N 6.368 126.813 120.400 0.075 0.000 2.421 130 D HA 0.425 5.052 4.640 -0.022 0.000 0.254 130 D C -0.992 175.356 176.300 0.079 0.000 1.238 130 D CA -0.174 53.870 54.000 0.074 0.000 0.919 130 D CB 1.067 41.910 40.800 0.072 0.000 1.152 130 D HN 0.598 nan 8.370 nan 0.000 0.552 131 L N 2.250 123.511 121.223 0.063 0.000 2.362 131 L HA 0.690 5.017 4.340 -0.022 0.000 0.271 131 L C -0.575 176.325 176.870 0.051 0.000 1.002 131 L CA -1.134 53.737 54.840 0.052 0.000 0.818 131 L CB 2.522 44.583 42.059 0.004 0.000 1.298 131 L HN 0.029 nan 8.230 nan 0.000 0.420 132 V N 3.790 123.737 119.914 0.056 0.000 2.577 132 V HA 0.522 4.629 4.120 -0.022 0.000 0.303 132 V C -0.802 175.298 176.094 0.009 0.000 1.042 132 V CA -0.469 61.863 62.300 0.053 0.000 0.872 132 V CB 2.411 34.313 31.823 0.131 0.000 0.998 132 V HN 0.550 nan 8.190 nan 0.000 0.423 133 L N 5.755 126.957 121.223 -0.036 0.000 2.438 133 L HA 0.723 5.050 4.340 -0.022 0.000 0.270 133 L C -1.617 175.199 176.870 -0.089 0.000 0.972 133 L CA -0.500 54.307 54.840 -0.056 0.000 0.831 133 L CB 1.849 43.869 42.059 -0.065 0.000 1.273 133 L HN 0.553 nan 8.230 nan 0.000 0.405 134 I N 4.860 125.386 120.570 -0.072 0.000 2.377 134 I HA 0.500 4.657 4.170 -0.022 0.000 0.293 134 I C -0.142 175.949 176.117 -0.043 0.000 0.987 134 I CA -0.055 61.196 61.300 -0.082 0.000 1.185 134 I CB 1.589 39.568 38.000 -0.035 0.000 1.341 134 I HN 0.544 nan 8.210 nan 0.000 0.455 135 R N 5.143 125.598 120.500 -0.074 0.000 2.534 135 R HA 0.382 4.709 4.340 -0.022 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 31.603 30.300 -0.109 0.000 1.170 135 R HN 0.465 nan 8.270 nan 0.000 0.446 136 E N 2.796 122.983 120.200 -0.021 0.000 2.351 136 E HA -0.031 4.306 4.350 -0.022 0.000 0.266 136 E C -0.765 175.792 176.600 -0.072 0.000 1.031 136 E CA 0.268 56.672 56.400 0.006 0.000 0.911 136 E CB 0.754 30.473 29.700 0.032 0.000 0.986 136 E HN 0.545 nan 8.360 nan 0.000 0.446 137 N N 2.771 121.453 118.700 -0.029 0.000 2.416 137 N HA 0.140 4.867 4.740 -0.022 0.000 0.267 137 N C -0.214 175.294 175.510 -0.003 0.000 1.294 137 N CA 0.022 53.041 53.050 -0.051 0.000 0.891 137 N CB 0.693 39.135 38.487 -0.075 0.000 1.238 137 N HN 0.262 nan 8.380 nan 0.000 0.508 138 T N -1.087 113.472 114.554 0.010 0.000 3.221 138 T HA 0.136 4.473 4.350 -0.022 0.000 0.250 138 T C 0.673 175.382 174.700 0.015 0.000 0.988 138 T CA 0.404 62.524 62.100 0.033 0.000 1.163 138 T CB 1.053 69.954 68.868 0.056 0.000 1.098 138 T HN 0.411 nan 8.240 nan 0.000 0.422 139 E N -0.174 120.021 120.200 -0.008 0.000 3.530 139 E HA 0.640 4.977 4.350 -0.022 0.000 0.175 139 E C 0.839 177.403 176.600 -0.061 0.000 0.861 139 E CA -0.538 55.854 56.400 -0.014 0.000 1.136 139 E CB -0.067 29.631 29.700 -0.004 0.000 1.859 139 E HN 0.317 nan 8.360 nan 0.000 0.369 140 G N 0.640 109.397 108.800 -0.073 0.000 2.562 140 G HA2 -0.359 3.588 3.960 -0.022 0.000 0.250 140 G HA3 -0.359 3.588 3.960 -0.022 0.000 0.250 140 G C 0.443 175.294 174.900 -0.081 0.000 1.269 140 G CA 0.537 45.555 45.100 -0.137 0.000 0.919 140 G HN 0.521 nan 8.290 nan 0.000 0.574 141 E N -0.443 119.687 120.200 -0.117 0.000 2.273 141 E HA -0.064 4.273 4.350 -0.022 0.000 0.198 141 E C 1.391 178.165 176.600 0.290 0.000 1.002 141 E CA 1.771 58.203 56.400 0.053 0.000 0.828 141 E CB -0.147 29.583 29.700 0.051 0.000 0.747 141 E HN 0.460 nan 8.360 nan 0.000 0.491 142 Y N 0.115 120.350 120.300 -0.109 0.000 2.746 142 Y HA 0.284 4.821 4.550 -0.021 0.000 0.312 142 Y C 0.252 176.107 175.900 -0.074 0.000 1.117 142 Y CA -1.231 56.815 58.100 -0.090 0.000 1.324 142 Y CB -0.903 37.502 38.460 -0.091 0.000 1.173 142 Y HN -0.125 nan 8.280 nan 0.000 0.529 143 S N -1.671 114.071 115.700 0.071 0.000 2.610 143 S HA 0.433 4.890 4.470 -0.022 0.000 0.273 143 S C 1.527 176.115 174.600 -0.019 0.000 1.274 143 S CA -0.214 57.996 58.200 0.016 0.000 1.023 143 S CB 1.779 64.980 63.200 0.002 0.000 0.962 143 S HN 0.448 nan 8.310 nan 0.000 0.523 144 G N 0.564 109.342 108.800 -0.035 0.000 2.708 144 G HA2 0.093 4.040 3.960 -0.022 0.000 0.210 144 G HA3 0.093 4.040 3.960 -0.022 0.000 0.210 144 G C 0.324 175.167 174.900 -0.095 0.000 1.141 144 G CA -0.149 44.914 45.100 -0.062 0.000 0.788 144 G HN 0.771 nan 8.290 nan 0.000 0.531 145 I N 1.964 122.475 120.570 -0.098 0.000 2.329 145 I HA 0.243 4.400 4.170 -0.022 0.000 0.295 145 I C -0.064 175.921 176.117 -0.220 0.000 1.109 145 I CA -0.094 61.106 61.300 -0.167 0.000 1.297 145 I CB 0.194 38.131 38.000 -0.105 0.000 1.433 145 I HN 0.316 nan 8.210 nan 0.000 0.509 146 E N 5.565 125.567 120.200 -0.329 0.000 2.383 146 E HA 0.583 4.920 4.350 -0.022 0.000 0.275 146 E C -1.299 175.058 176.600 -0.406 0.000 0.918 146 E CA -1.036 55.190 56.400 -0.290 0.000 0.764 146 E CB 2.301 31.920 29.700 -0.135 0.000 1.252 146 E HN 0.366 nan 8.360 nan 0.000 0.449 147 H N 1.126 120.191 119.070 -0.008 0.000 2.806 147 H HA 0.426 4.969 4.556 -0.022 0.000 0.367 147 H C -0.735 174.590 175.328 -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 4.145 4.170 -0.022 0.000 0.290 148 I C 1.805 177.954 176.117 0.053 0.000 1.090 148 I CA -0.315 61.029 61.300 0.073 0.000 1.231 148 I CB 0.951 38.979 38.000 0.047 0.000 1.434 148 I HN 0.416 nan 8.210 nan 0.000 0.487 149 V N 4.741 124.681 119.914 0.043 0.000 2.809 149 V HA -0.010 4.097 4.120 -0.022 0.000 0.256 149 V C 0.653 176.749 176.094 0.003 0.000 1.080 149 V CA 0.940 63.248 62.300 0.013 0.000 1.102 149 V CB -0.594 31.237 31.823 0.014 0.000 0.705 149 V HN 0.925 nan 8.190 nan 0.000 0.475 150 C N -5.980 113.325 119.300 0.009 0.000 3.176 150 C HA 0.528 4.975 4.460 -0.022 0.000 0.343 150 C C -1.625 173.369 174.990 0.007 0.000 1.332 150 C CA -0.329 58.692 59.018 0.005 0.000 1.200 150 C CB 0.425 28.166 27.740 0.001 0.000 1.440 150 C HN 0.213 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 3.405 66.508 63.100 0.005 0.000 1.038 151 P CB -0.300 31.401 31.700 0.003 0.000 0.731 152 G N -2.138 106.665 108.800 0.005 0.000 3.820 152 G HA2 0.401 4.348 3.960 -0.022 0.000 0.293 152 G HA3 0.401 4.348 3.960 -0.022 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 0.526 120.445 119.914 0.009 0.000 2.525 153 V HA 0.504 4.611 4.120 -0.022 0.000 0.299 153 V C -0.617 175.489 176.094 0.019 0.000 1.034 153 V CA -0.720 61.587 62.300 0.012 0.000 0.863 153 V CB 2.002 33.832 31.823 0.012 0.000 0.999 153 V HN -0.022 nan 8.190 nan 0.000 0.423 154 V N 4.330 124.255 119.914 0.018 0.000 2.769 154 V HA 0.542 4.649 4.120 -0.022 0.000 0.312 154 V C -0.550 175.560 176.094 0.026 0.000 1.061 154 V CA -0.602 61.712 62.300 0.024 0.000 0.931 154 V CB 2.209 34.038 31.823 0.009 0.000 1.010 154 V HN 0.905 nan 8.190 nan 0.000 0.433 155 Q N 1.578 121.402 119.800 0.041 0.000 2.325 155 Q HA 0.531 4.858 4.340 -0.022 0.000 0.270 155 Q C -1.069 174.935 176.000 0.005 0.000 1.020 155 Q CA -0.315 55.511 55.803 0.037 0.000 0.785 155 Q CB 2.195 30.980 28.738 0.078 0.000 1.259 155 Q HN 0.772 nan 8.270 nan 0.000 0.452 156 S N 3.150 118.844 115.700 -0.010 0.000 2.462 156 S HA 0.519 4.976 4.470 -0.022 0.000 0.294 156 S C -0.252 174.336 174.600 -0.020 0.000 1.144 156 S CA -0.516 57.665 58.200 -0.032 0.000 1.088 156 S CB 0.614 63.794 63.200 -0.034 0.000 1.009 156 S HN 0.450 nan 8.310 nan 0.000 0.484 157 I N 3.129 123.680 120.570 -0.031 0.000 2.339 157 I HA 0.328 4.485 4.170 -0.022 0.000 0.290 157 I C 0.185 176.294 176.117 -0.013 0.000 0.994 157 I CA -0.546 60.746 61.300 -0.012 0.000 1.191 157 I CB 1.243 39.241 38.000 -0.003 0.000 1.343 157 I HN 0.416 nan 8.210 nan 0.000 0.458 158 K N 6.906 127.300 120.400 -0.011 0.000 2.248 158 K HA 0.408 4.715 4.320 -0.022 0.000 0.281 158 K C -1.311 175.280 176.600 -0.015 0.000 1.054 158 K CA -0.603 55.671 56.287 -0.022 0.000 0.903 158 K CB 1.034 33.510 32.500 -0.040 0.000 1.077 158 K HN 0.389 nan 8.250 nan 0.000 0.474 159 L N 6.806 128.019 121.223 -0.017 0.000 2.313 159 L HA 0.509 4.836 4.340 -0.022 0.000 0.283 159 L C -1.258 175.610 176.870 -0.004 0.000 1.013 159 L CA -0.447 54.391 54.840 -0.003 0.000 0.816 159 L CB 1.126 43.186 42.059 0.002 0.000 1.236 159 L HN 0.668 nan 8.230 nan 0.000 0.419 160 I N 4.484 125.064 120.570 0.016 0.000 2.512 160 I HA 0.393 4.550 4.170 -0.022 0.000 0.287 160 I C -0.459 175.692 176.117 0.057 0.000 1.069 160 I CA -0.381 60.945 61.300 0.042 0.000 1.056 160 I CB 2.338 40.371 38.000 0.056 0.000 1.229 160 I HN 0.714 nan 8.210 nan 0.000 0.429 161 T N 1.915 116.506 114.554 0.062 0.000 2.924 161 T HA 0.422 4.759 4.350 -0.022 0.000 0.291 161 T C 0.865 175.596 174.700 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 0.781 121.301 120.500 0.033 0.000 2.090 162 R HA -0.051 4.276 4.340 -0.022 0.000 0.228 162 R C 0.957 177.259 176.300 0.004 0.000 1.110 162 R CA 1.419 57.530 56.100 0.019 0.000 0.973 162 R CB -0.708 29.600 30.300 0.013 0.000 0.869 162 R HN 0.586 nan 8.270 nan 0.000 0.440 163 D N 1.222 121.622 120.400 0.001 0.000 2.104 163 D HA -0.123 4.504 4.640 -0.022 0.000 0.194 163 D C 1.920 178.197 176.300 -0.039 0.000 0.994 163 D CA 2.076 56.068 54.000 -0.014 0.000 0.830 163 D CB -0.250 40.543 40.800 -0.012 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 A N -0.120 122.685 122.820 -0.025 0.000 1.929 164 A HA -0.083 4.224 4.320 -0.022 0.000 0.216 164 A C 2.392 179.965 177.584 -0.019 0.000 1.176 164 A CA 1.554 53.564 52.037 -0.044 0.000 0.628 164 A CB -0.424 18.576 19.000 0.001 0.000 0.816 164 A HN 0.133 nan 8.150 nan 0.000 0.444 165 S N -0.795 114.924 115.700 0.030 0.000 2.345 165 S HA -0.148 4.309 4.470 -0.022 0.000 0.220 165 S C 1.940 176.486 174.600 -0.090 0.000 1.031 165 S CA 1.308 59.519 58.200 0.018 0.000 0.996 165 S CB -0.286 62.921 63.200 0.012 0.000 0.882 165 S HN 0.726 nan 8.310 nan 0.000 0.445 166 E N 1.417 121.579 120.200 -0.062 0.000 2.086 166 E HA -0.291 4.046 4.350 -0.022 0.000 0.205 166 E C 2.185 178.780 176.600 -0.008 0.000 1.027 166 E CA 1.660 58.043 56.400 -0.028 0.000 0.830 166 E CB -0.164 29.534 29.700 -0.004 0.000 0.751 166 E HN 0.514 nan 8.360 nan 0.000 0.456 167 R N -0.022 120.438 120.500 -0.066 0.000 2.236 167 R HA -0.039 4.288 4.340 -0.022 0.000 0.208 167 R C 1.855 178.155 176.300 -0.000 0.000 1.036 167 R CA 1.133 57.173 56.100 -0.099 0.000 1.001 167 R CB 0.034 30.109 30.300 -0.374 0.000 0.896 167 R HN 0.131 nan 8.270 nan 0.000 0.464 168 V N 1.291 121.220 119.914 0.025 0.000 2.331 168 V HA -0.098 4.009 4.120 -0.022 0.000 0.242 168 V C 2.467 178.632 176.094 0.119 0.000 1.034 168 V CA 1.120 63.518 62.300 0.163 0.000 1.027 168 V CB -0.407 31.516 31.823 0.166 0.000 0.667 168 V HN 0.173 nan 8.190 nan 0.000 0.457 169 I N -0.214 120.353 120.570 -0.004 0.000 2.264 169 I HA -0.258 3.899 4.170 -0.022 0.000 0.248 169 I C 2.890 179.030 176.117 0.039 0.000 1.111 169 I CA 1.585 62.836 61.300 -0.082 0.000 1.382 169 I CB -0.427 37.468 38.000 -0.174 0.000 1.060 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 R N 0.007 120.594 120.500 0.144 0.000 2.075 170 R HA -0.232 4.095 4.340 -0.022 0.000 0.230 170 R C 2.426 178.810 176.300 0.140 0.000 1.140 170 R CA 2.065 58.276 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 1.248 121.614 120.300 0.110 0.000 2.283 171 Y HA -0.322 4.215 4.550 -0.021 0.000 0.285 171 Y C 2.146 178.090 175.900 0.074 0.000 1.176 171 Y CA 1.532 59.705 58.100 0.122 0.000 1.229 171 Y CB -0.135 38.412 38.460 0.145 0.000 0.975 171 Y HN 0.164 nan 8.280 nan 0.000 0.537 172 A N -0.495 122.398 122.820 0.122 0.000 1.872 172 A HA -0.112 4.195 4.320 -0.022 0.000 0.214 172 A C 2.057 179.567 177.584 -0.123 0.000 1.187 172 A CA 1.381 53.409 52.037 -0.015 0.000 0.614 172 A CB -1.315 17.610 19.000 -0.126 0.000 0.826 172 A HN 0.515 nan 8.150 nan 0.000 0.442 173 F N 0.375 120.194 119.950 -0.218 0.000 2.095 173 F HA -0.202 4.312 4.527 -0.022 0.000 0.298 173 F C 2.572 178.171 175.800 -0.335 0.000 1.104 173 F CA 1.857 59.618 58.000 -0.398 0.000 1.232 173 F CB -0.134 38.262 39.000 -1.008 0.000 0.987 173 F HN 0.297 nan 8.300 nan 0.000 0.475 174 E N -1.396 118.726 120.200 -0.131 0.000 2.152 174 E HA -0.229 4.108 4.350 -0.022 0.000 0.192 174 E C 1.743 178.284 176.600 -0.100 0.000 0.983 174 E CA 0.997 57.352 56.400 -0.075 0.000 0.818 174 E CB -0.241 29.436 29.700 -0.038 0.000 0.758 174 E HN 0.515 nan 8.360 nan 0.000 0.467 175 Y N 0.984 121.110 120.300 -0.289 0.000 2.243 175 Y HA -0.047 4.491 4.550 -0.021 0.000 0.293 175 Y C 2.252 178.093 175.900 -0.098 0.000 1.124 175 Y CA 1.078 59.024 58.100 -0.256 0.000 1.159 175 Y CB -0.140 38.142 38.460 -0.296 0.000 1.008 175 Y HN -0.021 nan 8.280 nan 0.000 0.527 176 A N 0.984 123.866 122.820 0.103 0.000 1.908 176 A HA -0.252 4.055 4.320 -0.022 0.000 0.218 176 A C 2.359 179.943 177.584 -0.000 0.000 1.181 176 A CA 2.001 54.076 52.037 0.064 0.000 0.627 176 A CB -0.860 18.174 19.000 0.057 0.000 0.818 176 A HN 0.562 nan 8.150 nan 0.000 0.445 177 R N -0.235 120.266 120.500 0.002 0.000 2.081 177 R HA -0.061 4.266 4.340 -0.022 0.000 0.235 177 R C 2.099 178.366 176.300 -0.055 0.000 1.131 177 R CA 1.498 57.600 56.100 0.004 0.000 0.960 177 R CB -0.453 29.875 30.300 0.047 0.000 0.856 177 R HN 0.386 nan 8.270 nan 0.000 0.436 178 A N 1.318 124.062 122.820 -0.126 0.000 2.172 178 A HA -0.011 4.296 4.320 -0.022 0.000 0.216 178 A C 1.818 179.272 177.584 -0.217 0.000 1.154 178 A CA 1.151 53.082 52.037 -0.176 0.000 0.701 178 A CB -0.398 18.459 19.000 -0.239 0.000 0.789 178 A HN 0.645 nan 8.150 nan 0.000 0.465 179 I N -6.228 114.208 120.570 -0.223 0.000 4.102 179 I HA 0.515 4.672 4.170 -0.022 0.000 0.325 179 I C 0.855 176.929 176.117 -0.072 0.000 1.471 179 I CA 0.182 61.378 61.300 -0.173 0.000 1.133 179 I CB 0.043 37.901 38.000 -0.236 0.000 1.184 179 I HN 0.216 nan 8.210 nan 0.000 0.451 180 G N 2.575 111.345 108.800 -0.050 0.000 2.298 180 G HA2 -0.254 3.693 3.960 -0.022 0.000 0.287 180 G HA3 -0.254 3.693 3.960 -0.022 0.000 0.287 180 G C -0.127 174.776 174.900 0.005 0.000 1.075 180 G CA -0.147 44.944 45.100 -0.014 0.000 0.960 180 G HN 0.592 nan 8.290 nan 0.000 0.502 181 R N -0.053 120.456 120.500 0.016 0.000 2.445 181 R HA 0.378 4.705 4.340 -0.022 0.000 0.308 181 R C -1.344 174.983 176.300 0.044 0.000 0.961 181 R CA -1.711 54.410 56.100 0.035 0.000 0.862 181 R CB 2.166 32.497 30.300 0.052 0.000 1.144 181 R HN 0.127 nan 8.270 nan 0.000 0.447 182 P HA -0.078 nan 4.420 nan 0.000 0.218 182 P C 0.091 177.430 177.300 0.066 0.000 1.152 182 P CA 0.876 64.007 63.100 0.051 0.000 0.826 182 P CB 0.542 32.264 31.700 0.036 0.000 0.790 183 R N -0.137 120.396 120.500 0.054 0.000 2.486 183 R HA 0.537 4.864 4.340 -0.022 0.000 0.286 183 R C -1.233 175.095 176.300 0.047 0.000 0.999 183 R CA -0.641 55.492 56.100 0.054 0.000 0.993 183 R CB 1.528 31.849 30.300 0.035 0.000 1.084 183 R HN -0.137 nan 8.270 nan 0.000 0.487 184 V N 6.061 125.992 119.914 0.028 0.000 2.612 184 V HA 0.453 4.560 4.120 -0.022 0.000 0.301 184 V C -1.148 174.916 176.094 -0.050 0.000 1.059 184 V CA -0.574 61.693 62.300 -0.055 0.000 0.886 184 V CB 1.586 33.265 31.823 -0.240 0.000 1.007 184 V HN 0.665 nan 8.190 nan 0.000 0.426 185 I N 6.741 127.308 120.570 -0.005 0.000 2.354 185 I HA 0.484 4.641 4.170 -0.022 0.000 0.292 185 I C -0.301 175.840 176.117 0.040 0.000 0.989 185 I CA -1.038 60.289 61.300 0.046 0.000 1.188 185 I CB 1.822 39.897 38.000 0.124 0.000 1.342 185 I HN 0.290 nan 8.210 nan 0.000 0.457 186 V N 7.187 127.142 119.914 0.068 0.000 2.353 186 V HA 0.152 4.259 4.120 -0.022 0.000 0.264 186 V C 0.414 176.638 176.094 0.215 0.000 1.049 186 V CA -0.556 61.828 62.300 0.140 0.000 0.896 186 V CB 1.120 33.008 31.823 0.108 0.000 1.025 186 V HN 0.450 nan 8.190 nan 0.000 0.475 187 V N 6.709 126.721 119.914 0.163 0.000 2.555 187 V HA 0.439 4.546 4.120 -0.022 0.000 0.286 187 V C 0.164 176.288 176.094 0.049 0.000 1.044 187 V CA 0.089 62.418 62.300 0.048 0.000 1.026 187 V CB 0.400 32.184 31.823 -0.065 0.000 0.981 187 V HN 1.192 nan 8.190 nan 0.000 0.480 188 H N 2.815 121.757 119.070 -0.214 0.000 3.054 188 H HA 0.732 5.275 4.556 -0.022 0.000 0.271 188 H C -0.647 174.493 175.328 -0.314 0.000 1.551 188 H CA -1.118 54.798 56.048 -0.220 0.000 1.196 188 H CB 1.572 31.339 29.762 0.010 0.000 1.867 188 H HN 0.278 nan 8.280 nan 0.000 0.637 189 K N -0.305 120.002 120.400 -0.155 0.000 3.413 189 K HA 0.319 4.626 4.320 -0.022 0.000 0.180 189 K C -0.099 176.574 176.600 0.121 0.000 1.038 189 K CA 0.198 56.385 56.287 -0.167 0.000 0.864 189 K CB 0.194 32.609 32.500 -0.142 0.000 0.739 189 K HN 0.531 nan 8.250 nan 0.000 0.477 190 S N -0.419 115.546 115.700 0.440 0.000 2.461 190 S HA -0.162 4.295 4.470 -0.022 0.000 0.246 190 S C 1.353 176.041 174.600 0.147 0.000 1.007 190 S CA 1.870 60.232 58.200 0.270 0.000 0.976 190 S CB -0.258 63.078 63.200 0.227 0.000 0.763 190 S HN 0.572 nan 8.310 nan 0.000 0.508 191 T N 2.363 116.981 114.554 0.107 0.000 2.652 191 T HA -0.058 4.279 4.350 -0.022 0.000 0.267 191 T C 1.735 176.462 174.700 0.046 0.000 1.039 191 T CA 1.556 63.689 62.100 0.055 0.000 1.153 191 T CB -0.206 68.667 68.868 0.009 0.000 0.863 191 T HN 0.630 nan 8.240 nan 0.000 0.428 192 I N -1.453 119.143 120.570 0.043 0.000 4.288 192 I HA 0.249 4.406 4.170 -0.022 0.000 0.331 192 I C 0.065 176.214 176.117 0.052 0.000 1.322 192 I CA 0.297 61.621 61.300 0.040 0.000 1.149 192 I CB -0.139 37.878 38.000 0.029 0.000 1.112 192 I HN 0.129 nan 8.210 nan 0.000 0.403 193 Q N 2.091 121.934 119.800 0.072 0.000 2.819 193 Q HA 0.309 4.636 4.340 -0.022 0.000 0.392 193 Q C 0.717 176.767 176.000 0.084 0.000 1.088 193 Q CA -0.534 55.316 55.803 0.078 0.000 1.062 193 Q CB 0.885 29.683 28.738 0.101 0.000 1.369 193 Q HN 0.311 nan 8.270 nan 0.000 0.434 194 R N 0.609 121.149 120.500 0.068 0.000 2.136 194 R HA -0.178 4.149 4.340 -0.022 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 -0.560 29.769 30.300 0.048 0.000 0.863 194 R HN 0.434 nan 8.270 nan 0.000 0.435 195 L N -0.427 120.829 121.223 0.055 0.000 2.023 195 L HA -0.090 4.237 4.340 -0.022 0.000 0.205 195 L C 2.672 179.581 176.870 0.065 0.000 1.073 195 L CA 1.269 56.141 54.840 0.052 0.000 0.745 195 L CB -0.786 41.298 42.059 0.042 0.000 0.900 195 L HN 0.196 nan 8.230 nan 0.000 0.435 196 A N 0.374 123.233 122.820 0.065 0.000 1.834 196 A HA -0.254 4.052 4.320 -0.022 0.000 0.216 196 A C 1.900 179.548 177.584 0.106 0.000 1.203 196 A CA 2.256 54.334 52.037 0.069 0.000 0.621 196 A CB -0.770 18.257 19.000 0.045 0.000 0.841 196 A HN 0.352 nan 8.150 nan 0.000 0.446 197 D N -0.636 119.839 120.400 0.124 0.000 2.219 197 D HA 0.005 4.632 4.640 -0.022 0.000 0.205 197 D C 2.032 178.437 176.300 0.175 0.000 0.970 197 D CA 1.179 55.288 54.000 0.181 0.000 0.851 197 D CB -0.643 40.295 40.800 0.230 0.000 0.943 197 D HN 0.440 nan 8.370 nan 0.000 0.488 198 G N 0.982 109.853 108.800 0.118 0.000 2.446 198 G HA2 -0.247 3.700 3.960 -0.022 0.000 0.217 198 G HA3 -0.247 3.700 3.960 -0.022 0.000 0.217 198 G C 1.532 176.477 174.900 0.075 0.000 1.168 198 G CA 0.667 45.809 45.100 0.071 0.000 0.771 198 G HN 0.258 nan 8.290 nan 0.000 0.551 199 L N -0.268 121.014 121.223 0.098 0.000 2.017 199 L HA 0.091 4.418 4.340 -0.022 0.000 0.208 199 L C 2.434 179.377 176.870 0.121 0.000 1.073 199 L CA 1.568 56.463 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 -0.684 119.278 119.950 0.019 0.000 2.065 200 F HA -0.259 4.255 4.527 -0.022 0.000 0.298 200 F C 2.380 178.182 175.800 0.004 0.000 1.112 200 F CA 2.183 60.196 58.000 0.022 0.000 1.212 200 F CB -0.587 38.441 39.000 0.046 0.000 0.975 200 F HN -0.073 nan 8.300 nan 0.000 0.476 201 V N 0.764 120.761 119.914 0.137 0.000 2.287 201 V HA -0.362 3.745 4.120 -0.022 0.000 0.248 201 V C 2.214 178.280 176.094 -0.046 0.000 1.053 201 V CA 2.265 64.553 62.300 -0.019 0.000 1.027 201 V CB -0.771 30.953 31.823 -0.165 0.000 0.646 201 V HN 0.372 nan 8.190 nan 0.000 0.447 202 N N 0.033 118.720 118.700 -0.020 0.000 2.104 202 N HA -0.142 4.585 4.740 -0.022 0.000 0.190 202 N C 1.739 177.240 175.510 -0.016 0.000 1.024 202 N CA 1.427 54.470 53.050 -0.012 0.000 0.853 202 N CB -0.668 37.820 38.487 0.002 0.000 1.008 202 N HN 0.348 nan 8.380 nan 0.000 0.424 203 V N 1.498 121.388 119.914 -0.040 0.000 2.392 203 V HA -0.214 3.893 4.120 -0.022 0.000 0.249 203 V C 2.349 178.422 176.094 -0.035 0.000 1.059 203 V CA 1.801 64.071 62.300 -0.051 0.000 1.051 203 V CB -0.877 30.888 31.823 -0.097 0.000 0.658 203 V HN 0.323 nan 8.190 nan 0.000 0.455 204 A N -0.528 122.245 122.820 -0.079 0.000 1.873 204 A HA -0.199 4.108 4.320 -0.022 0.000 0.215 204 A C 2.291 179.960 177.584 0.142 0.000 1.186 204 A CA 1.699 53.757 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 -0.738 119.700 120.400 0.063 0.000 2.103 205 K HA -0.198 4.109 4.320 -0.022 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 -0.060 32.455 32.500 0.026 0.000 0.716 205 K HN 0.485 nan 8.250 nan 0.000 0.444 206 E N 1.219 121.442 120.200 0.038 0.000 2.112 206 E HA -0.046 4.291 4.350 -0.022 0.000 0.190 206 E C 1.801 178.413 176.600 0.020 0.000 0.979 206 E CA 0.786 57.198 56.400 0.020 0.000 0.814 206 E CB -0.070 29.637 29.700 0.011 0.000 0.762 206 E HN 0.170 nan 8.360 nan 0.000 0.460 207 L N 0.122 121.383 121.223 0.064 0.000 2.141 207 L HA -0.130 4.197 4.340 -0.022 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 0.229 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 -0.034 0.000 2.399 208 S HA -0.310 4.147 4.470 -0.022 0.000 0.235 208 S C 2.071 176.571 174.600 -0.166 0.000 1.063 208 S CA 2.315 60.443 58.200 -0.119 0.000 1.070 208 S CB -0.203 63.059 63.200 0.104 0.000 0.904 208 S HN 0.561 nan 8.310 nan 0.000 0.456 209 K N 1.122 121.461 120.400 -0.102 0.000 2.097 209 K HA -0.124 4.183 4.320 -0.022 0.000 0.205 209 K C 1.647 178.147 176.600 -0.167 0.000 1.050 209 K CA 1.632 57.858 56.287 -0.100 0.000 0.938 209 K CB -0.608 31.852 32.500 -0.067 0.000 0.718 209 K HN 0.782 nan 8.250 nan 0.000 0.442 210 E N -0.177 119.872 120.200 -0.252 0.000 2.365 210 E HA -0.045 4.292 4.350 -0.022 0.000 0.188 210 E C -0.859 175.286 176.600 -0.757 0.000 1.102 210 E CA -0.255 55.889 56.400 -0.427 0.000 0.927 210 E CB -0.212 29.224 29.700 -0.441 0.000 1.073 210 E HN 0.425 nan 8.360 nan 0.000 0.467 211 Y N -0.390 119.721 120.300 -0.315 0.000 2.516 211 Y HA 0.282 4.819 4.550 -0.022 0.000 0.329 211 Y C -2.186 173.594 175.900 -0.201 0.000 1.095 211 Y CA -2.079 55.839 58.100 -0.304 0.000 1.213 211 Y CB 1.736 39.849 38.460 -0.579 0.000 1.109 211 Y HN 0.078 nan 8.280 nan 0.000 0.630 212 P HA -0.062 nan 4.420 nan 0.000 0.231 212 P C 0.889 178.206 177.300 0.029 0.000 1.168 212 P CA 1.112 64.207 63.100 -0.009 0.000 0.779 212 P CB 0.402 32.084 31.700 -0.031 0.000 0.844 213 D N -0.941 119.489 120.400 0.049 0.000 2.224 213 D HA -0.057 4.570 4.640 -0.022 0.000 0.205 213 D C 0.588 176.939 176.300 0.084 0.000 0.965 213 D CA 0.796 54.831 54.000 0.059 0.000 0.852 213 D CB -0.412 40.423 40.800 0.059 0.000 0.947 213 D HN 0.087 nan 8.370 nan 0.000 0.494 214 L N 1.198 122.497 121.223 0.127 0.000 2.343 214 L HA 0.347 4.674 4.340 -0.022 0.000 0.275 214 L C 0.245 177.218 176.870 0.171 0.000 1.056 214 L CA -0.236 54.707 54.840 0.173 0.000 0.804 214 L CB 1.346 43.587 42.059 0.304 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.166 117.810 114.554 0.149 0.000 2.767 215 T HA 0.448 4.785 4.350 -0.022 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 0.130 0.000 0.996 215 T CB 1.492 70.407 68.868 0.079 0.000 0.927 215 T HN 0.299 nan 8.240 nan 0.000 0.456 216 L N 4.001 125.334 121.223 0.184 0.000 2.265 216 L HA 0.436 4.763 4.340 -0.022 0.000 0.288 216 L C -0.059 176.869 176.870 0.097 0.000 1.058 216 L CA 0.157 55.098 54.840 0.168 0.000 0.809 216 L CB 0.239 42.449 42.059 0.252 0.000 1.179 216 L HN 0.605 nan 8.230 nan 0.000 0.429 217 E N 2.341 122.583 120.200 0.071 0.000 2.235 217 E HA 0.611 4.948 4.350 -0.022 0.000 0.265 217 E C -0.855 175.790 176.600 0.075 0.000 0.940 217 E CA -0.802 55.638 56.400 0.067 0.000 0.819 217 E CB 1.771 31.507 29.700 0.061 0.000 1.206 217 E HN 0.637 nan 8.360 nan 0.000 0.409 218 T N -1.189 113.419 114.554 0.090 0.000 2.824 218 T HA 0.552 4.889 4.350 -0.022 0.000 0.282 218 T C -0.500 174.317 174.700 0.195 0.000 0.993 218 T CA -0.850 61.332 62.100 0.136 0.000 0.967 218 T CB 1.753 70.661 68.868 0.067 0.000 0.960 218 T HN 0.444 nan 8.240 nan 0.000 0.441 219 E N 2.311 122.649 120.200 0.230 0.000 2.314 219 E HA 0.524 4.861 4.350 -0.022 0.000 0.272 219 E C -0.882 175.643 176.600 -0.125 0.000 0.884 219 E CA -0.918 55.538 56.400 0.092 0.000 0.753 219 E CB 1.779 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 4.652 125.708 121.223 -0.277 0.000 2.397 220 L HA 0.154 4.480 4.340 -0.022 0.000 0.271 220 L C 1.289 177.968 176.870 -0.319 0.000 1.148 220 L CA -0.370 54.186 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 -0.073 120.251 120.570 -0.409 0.000 2.236 221 I HA -0.291 3.866 4.170 -0.022 0.000 0.249 221 I C 1.604 177.603 176.117 -0.197 0.000 1.102 221 I CA 1.322 62.429 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 1.169 121.459 120.400 -0.183 0.000 2.268 222 D HA -0.264 4.363 4.640 -0.022 0.000 0.189 222 D C 1.952 178.205 176.300 -0.079 0.000 1.010 222 D CA 2.450 56.383 54.000 -0.112 0.000 0.862 222 D CB -0.425 40.313 40.800 -0.103 0.000 0.943 222 D HN 0.585 nan 8.370 nan 0.000 0.451 223 N N -0.837 117.818 118.700 -0.074 0.000 2.251 223 N HA -0.003 4.724 4.740 -0.022 0.000 0.181 223 N C 1.734 177.240 175.510 -0.006 0.000 1.019 223 N CA 0.723 53.761 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 0.401 116.070 115.700 -0.053 0.000 2.374 224 S HA -0.157 4.300 4.470 -0.022 0.000 0.227 224 S C 2.104 176.611 174.600 -0.155 0.000 1.037 224 S CA 1.162 59.294 58.200 -0.112 0.000 1.024 224 S CB -0.375 62.728 63.200 -0.160 0.000 0.861 224 S HN 0.301 nan 8.310 nan 0.000 0.456 225 V N 1.284 121.129 119.914 -0.116 0.000 2.535 225 V HA 0.087 4.194 4.120 -0.022 0.000 0.246 225 V C 1.817 177.877 176.094 -0.058 0.000 1.045 225 V CA 0.989 63.228 62.300 -0.101 0.000 1.058 225 V CB -0.358 31.414 31.823 -0.085 0.000 0.689 225 V HN 0.507 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 -0.216 4.111 4.340 -0.022 0.000 0.211 226 L C 2.765 179.654 176.870 0.033 0.000 1.071 226 L CA 2.483 57.324 54.840 0.002 0.000 0.749 226 L CB -0.397 41.665 42.059 0.006 0.000 0.890 226 L HN 0.340 nan 8.230 nan 0.000 0.431 227 K N -0.999 119.442 120.400 0.068 0.000 2.057 227 K HA -0.121 4.186 4.320 -0.022 0.000 0.206 227 K C 1.877 178.589 176.600 0.187 0.000 1.050 227 K CA 1.234 57.612 56.287 0.151 0.000 0.935 227 K CB -0.115 32.537 32.500 0.253 0.000 0.715 227 K HN 0.218 nan 8.250 nan 0.000 0.439 228 V N 1.082 121.045 119.914 0.081 0.000 2.407 228 V HA -0.195 3.912 4.120 -0.022 0.000 0.248 228 V C 2.181 178.270 176.094 -0.009 0.000 1.055 228 V CA 1.424 63.721 62.300 -0.006 0.000 1.049 228 V CB -0.227 31.437 31.823 -0.265 0.000 0.662 228 V HN 0.079 nan 8.190 nan 0.000 0.455 229 V N 0.748 120.646 119.914 -0.026 0.000 2.591 229 V HA -0.175 3.932 4.120 -0.022 0.000 0.249 229 V C 2.715 178.883 176.094 0.122 0.000 1.053 229 V CA 2.156 64.445 62.300 -0.020 0.000 1.068 229 V CB -0.899 30.910 31.823 -0.024 0.000 0.689 229 V HN 0.811 nan 8.190 nan 0.000 0.462 230 T N -1.459 113.157 114.554 0.103 0.000 2.821 230 T HA -0.096 4.241 4.350 -0.022 0.000 0.267 230 T C 0.976 175.752 174.700 0.125 0.000 1.046 230 T CA 1.495 63.662 62.100 0.112 0.000 1.139 230 T CB -0.193 68.721 68.868 0.077 0.000 0.871 230 T HN 0.435 nan 8.240 nan 0.000 0.454 231 N N 1.041 119.819 118.700 0.130 0.000 2.827 231 N HA 0.332 5.059 4.740 -0.022 0.000 0.240 231 N C -2.809 172.794 175.510 0.155 0.000 1.352 231 N CA -1.684 51.443 53.050 0.128 0.000 0.760 231 N CB 1.499 40.039 38.487 0.088 0.000 1.426 231 N HN -0.161 nan 8.380 nan 0.000 0.561 232 P HA -0.154 nan 4.420 nan 0.000 0.217 232 P C 1.012 178.417 177.300 0.175 0.000 1.148 232 P CA 1.329 64.512 63.100 0.138 0.000 0.828 232 P CB 0.205 31.962 31.700 0.094 0.000 0.783 233 S N -1.006 114.771 115.700 0.128 0.000 2.515 233 S HA 0.051 4.508 4.470 -0.022 0.000 0.231 233 S C 1.925 176.563 174.600 0.063 0.000 0.987 233 S CA 0.668 58.924 58.200 0.094 0.000 0.936 233 S CB -1.103 62.136 63.200 0.064 0.000 0.766 233 S HN 0.115 nan 8.310 nan 0.000 0.528 234 A N 0.173 123.018 122.820 0.043 0.000 2.216 234 A HA 0.157 4.464 4.320 -0.022 0.000 0.214 234 A C 0.813 178.185 177.584 -0.354 0.000 1.160 234 A CA 0.534 52.476 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 -1.603 118.706 120.300 0.015 0.000 2.716 235 Y HA 0.166 4.704 4.550 -0.021 0.000 0.260 235 Y C 1.552 177.465 175.900 0.021 0.000 1.141 235 Y CA 0.027 58.136 58.100 0.014 0.000 1.168 235 Y CB -0.019 38.445 38.460 0.007 0.000 1.189 235 Y HN 0.139 nan 8.280 nan 0.000 0.549 236 T N -0.186 114.435 114.554 0.112 0.000 3.160 236 T HA -0.071 4.266 4.350 -0.022 0.000 0.257 236 T C 0.648 175.391 174.700 0.070 0.000 1.147 236 T CA 0.996 63.149 62.100 0.089 0.000 1.064 236 T CB -0.200 68.708 68.868 0.067 0.000 0.949 236 T HN 0.453 nan 8.240 nan 0.000 0.526 237 D N 0.325 120.761 120.400 0.060 0.000 3.008 237 D HA 0.497 5.124 4.640 -0.022 0.000 0.312 237 D C 0.735 177.077 176.300 0.069 0.000 1.361 237 D CA -0.366 53.664 54.000 0.051 0.000 0.858 237 D CB 0.230 41.045 40.800 0.025 0.000 1.098 237 D HN 0.220 nan 8.370 nan 0.000 0.482 238 A N 0.312 123.195 122.820 0.105 0.000 2.901 238 A HA 0.464 4.771 4.320 -0.022 0.000 0.212 238 A C 0.598 178.242 177.584 0.101 0.000 2.026 238 A CA 0.379 52.500 52.037 0.139 0.000 0.806 238 A CB -0.292 18.826 19.000 0.196 0.000 1.353 238 A HN 0.457 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 -0.146 3.961 4.120 -0.022 0.000 0.459 239 V C -0.241 175.869 176.094 0.026 0.000 0.682 239 V CA 0.437 62.778 62.300 0.068 0.000 1.872 239 V CB -2.378 29.494 31.823 0.081 0.000 2.268 239 V HN 0.686 nan 8.190 nan 0.000 0.494 240 S N 3.991 119.700 115.700 0.015 0.000 2.451 240 S HA 0.802 5.259 4.470 -0.022 0.000 0.301 240 S C -0.056 174.545 174.600 0.001 0.000 1.116 240 S CA -0.781 57.422 58.200 0.006 0.000 1.093 240 S CB 2.165 65.357 63.200 -0.014 0.000 1.017 240 S HN 0.820 nan 8.310 nan 0.000 0.482 241 V N 1.307 121.237 119.914 0.025 0.000 2.581 241 V HA 0.855 4.962 4.120 -0.022 0.000 0.303 241 V C 0.105 176.338 176.094 0.231 0.000 1.041 241 V CA -0.926 61.431 62.300 0.095 0.000 0.907 241 V CB 0.553 32.406 31.823 0.050 0.000 0.994 241 V HN 1.202 nan 8.190 nan 0.000 0.442 242 C N 1.970 121.410 119.300 0.234 0.000 3.303 242 C HA 0.702 5.149 4.460 -0.022 0.000 0.340 242 C C -3.164 171.702 174.990 -0.207 0.000 1.274 242 C CA -1.521 57.533 59.018 0.060 0.000 1.234 242 C CB 1.308 29.081 27.740 0.054 0.000 1.532 242 C HN 0.643 nan 8.230 nan 0.000 0.483 243 P HA 0.191 nan 4.420 nan 0.000 0.271 243 P C 0.863 177.902 177.300 -0.434 0.000 1.244 243 P CA 0.142 62.874 63.100 -0.614 0.000 0.793 243 P CB 0.629 31.902 31.700 -0.711 0.000 0.984 244 N N 0.476 118.902 118.700 -0.456 0.000 2.060 244 N HA -0.190 4.537 4.740 -0.022 0.000 0.195 244 N C 1.438 176.514 175.510 -0.723 0.000 1.028 244 N CA 1.671 54.383 53.050 -0.563 0.000 0.861 244 N CB -0.817 37.273 38.487 -0.663 0.000 1.029 244 N HN 0.266 nan 8.380 nan 0.000 0.428 245 L N -0.022 120.727 121.223 -0.790 0.000 2.023 245 L HA -0.090 4.236 4.340 -0.022 0.000 0.205 245 L C 1.960 178.635 176.870 -0.325 0.000 1.073 245 L CA 1.439 55.919 54.840 -0.600 0.000 0.745 245 L CB -1.008 40.767 42.059 -0.473 0.000 0.900 245 L HN 0.111 nan 8.230 nan 0.000 0.435 246 Y N 0.370 120.546 120.300 -0.206 0.000 2.151 246 Y HA -0.165 4.372 4.550 -0.021 0.000 0.284 246 Y C 2.552 178.358 175.900 -0.156 0.000 1.166 246 Y CA 1.056 59.059 58.100 -0.161 0.000 1.163 246 Y CB -1.815 36.544 38.460 -0.169 0.000 0.974 246 Y HN 0.268 nan 8.280 nan 0.000 0.511 247 G N -0.412 108.352 108.800 -0.059 0.000 2.421 247 G HA2 -0.319 3.628 3.960 -0.022 0.000 0.216 247 G HA3 -0.319 3.628 3.960 -0.022 0.000 0.216 247 G C 1.446 176.290 174.900 -0.093 0.000 1.171 247 G CA 1.308 46.354 45.100 -0.089 0.000 0.775 247 G HN 0.393 nan 8.290 nan 0.000 0.543 248 D N 0.390 120.715 120.400 -0.126 0.000 2.149 248 D HA -0.066 4.561 4.640 -0.022 0.000 0.198 248 D C 2.475 178.759 176.300 -0.026 0.000 0.990 248 D CA 0.653 54.617 54.000 -0.060 0.000 0.839 248 D CB -0.184 40.617 40.800 0.002 0.000 0.948 248 D HN 0.407 nan 8.370 nan 0.000 0.460 249 I N -0.285 120.272 120.570 -0.021 0.000 2.296 249 I HA -0.143 4.014 4.170 -0.022 0.000 0.242 249 I C 2.447 178.545 176.117 -0.031 0.000 1.087 249 I CA 0.287 61.581 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 0.015 nan 8.210 nan 0.000 0.421 250 L N 0.595 121.795 121.223 -0.038 0.000 2.079 250 L HA -0.211 4.116 4.340 -0.022 0.000 0.210 250 L C 2.812 179.636 176.870 -0.075 0.000 1.081 250 L CA 1.825 56.624 54.840 -0.068 0.000 0.752 250 L CB -0.649 41.364 42.059 -0.077 0.000 0.896 250 L HN 0.412 nan 8.230 nan 0.000 0.433 251 S N -1.079 114.582 115.700 -0.064 0.000 2.357 251 S HA -0.174 4.283 4.470 -0.022 0.000 0.221 251 S C 1.489 176.057 174.600 -0.053 0.000 1.031 251 S CA 1.179 59.341 58.200 -0.063 0.000 0.982 251 S CB -0.448 62.713 63.200 -0.066 0.000 0.853 251 S HN 0.314 nan 8.310 nan 0.000 0.458 252 D N 1.498 121.872 120.400 -0.044 0.000 2.218 252 D HA 0.021 4.648 4.640 -0.022 0.000 0.204 252 D C 1.835 178.111 176.300 -0.041 0.000 0.976 252 D CA 0.729 54.709 54.000 -0.034 0.000 0.853 252 D CB -0.267 40.520 40.800 -0.023 0.000 0.939 252 D HN 0.368 nan 8.370 nan 0.000 0.481 253 L N 0.371 121.560 121.223 -0.056 0.000 2.023 253 L HA -0.168 4.159 4.340 -0.022 0.000 0.205 253 L C 1.692 178.502 176.870 -0.101 0.000 1.073 253 L CA 1.181 55.975 54.840 -0.077 0.000 0.745 253 L CB -0.180 41.826 42.059 -0.087 0.000 0.900 253 L HN -0.041 nan 8.230 nan 0.000 0.435 254 N N 0.111 118.751 118.700 -0.100 0.000 2.091 254 N HA -0.207 4.519 4.740 -0.022 0.000 0.193 254 N C 1.908 177.376 175.510 -0.070 0.000 1.021 254 N CA 1.814 54.804 53.050 -0.101 0.000 0.862 254 N CB -0.495 37.941 38.487 -0.086 0.000 1.018 254 N HN 0.307 nan 8.380 nan 0.000 0.429 255 S N -0.289 115.384 115.700 -0.045 0.000 2.382 255 S HA -0.044 4.413 4.470 -0.022 0.000 0.228 255 S C 2.048 176.644 174.600 -0.007 0.000 1.027 255 S CA 1.133 59.324 58.200 -0.015 0.000 0.991 255 S CB -0.674 62.521 63.200 -0.008 0.000 0.823 255 S HN 0.577 nan 8.310 nan 0.000 0.469 256 G N 1.585 110.367 108.800 -0.031 0.000 2.422 256 G HA2 -0.139 3.808 3.960 -0.022 0.000 0.218 256 G HA3 -0.139 3.808 3.960 -0.022 0.000 0.218 256 G C 1.328 176.201 174.900 -0.045 0.000 1.146 256 G CA 0.574 45.661 45.100 -0.022 0.000 0.769 256 G HN 0.428 nan 8.290 nan 0.000 0.547 257 L N 1.274 122.403 121.223 -0.156 0.000 2.027 257 L HA -0.086 4.241 4.340 -0.022 0.000 0.206 257 L C 3.345 180.201 176.870 -0.023 0.000 1.074 257 L CA 1.581 56.251 54.840 -0.285 0.000 0.745 257 L CB -0.396 41.432 42.059 -0.384 0.000 0.898 257 L HN 0.440 nan 8.230 nan 0.000 0.433 258 S N -0.440 115.267 115.700 0.011 0.000 2.371 258 S HA -0.032 4.425 4.470 -0.022 0.000 0.224 258 S C 1.639 176.324 174.600 0.141 0.000 1.029 258 S CA 0.838 59.084 58.200 0.076 0.000 0.978 258 S CB 0.013 63.249 63.200 0.060 0.000 0.833 258 S HN 0.334 nan 8.310 nan 0.000 0.466 259 A N -0.940 121.969 122.820 0.149 0.000 2.606 259 A HA 0.670 4.977 4.320 -0.022 0.000 0.230 259 A C 1.599 179.328 177.584 0.242 0.000 1.279 259 A CA 0.574 52.761 52.037 0.250 0.000 1.010 259 A CB -0.283 18.831 19.000 0.190 0.000 1.271 259 A HN 1.519 nan 8.150 nan 0.000 0.584 260 G N 0.035 108.925 108.800 0.151 0.000 2.284 260 G HA2 -0.265 3.682 3.960 -0.022 0.000 0.261 260 G HA3 -0.265 3.682 3.960 -0.022 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 1.969 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 5.228 4.470 -0.022 0.000 0.322 261 S C 0.539 175.165 174.600 0.044 0.000 1.124 261 S CA 0.015 58.248 58.200 0.056 0.000 0.906 261 S CB 1.123 64.350 63.200 0.045 0.000 1.349 261 S HN 1.419 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 4.967 4.340 -0.022 0.000 0.304 262 L C 0.961 177.869 176.870 0.064 0.000 1.292 262 L CA -0.285 54.577 54.840 0.037 0.000 1.012 262 L CB -0.111 41.961 42.059 0.022 0.000 1.414 262 L HN 0.780 nan 8.230 nan 0.000 0.603 263 G N 0.587 109.408 108.800 0.035 0.000 2.776 263 G HA2 0.091 4.038 3.960 -0.022 0.000 0.209 263 G HA3 0.091 4.038 3.960 -0.022 0.000 0.209 263 G C 1.105 176.018 174.900 0.022 0.000 1.145 263 G CA 0.338 45.446 45.100 0.014 0.000 0.791 263 G HN 0.418 nan 8.290 nan 0.000 0.530 264 L N 0.437 121.670 121.223 0.016 0.000 2.766 264 L HA 0.188 4.515 4.340 -0.022 0.000 0.242 264 L C 0.231 177.124 176.870 0.038 0.000 1.136 264 L CA 0.017 54.861 54.840 0.007 0.000 0.933 264 L CB 0.457 42.503 42.059 -0.023 0.000 1.241 264 L HN -0.044 nan 8.230 nan 0.000 0.522 265 T N 2.328 116.908 114.554 0.042 0.000 2.771 265 T HA 0.367 4.704 4.350 -0.022 0.000 0.291 265 T C -2.503 172.194 174.700 -0.004 0.000 0.954 265 T CA -1.267 60.844 62.100 0.019 0.000 1.045 265 T CB 1.402 70.272 68.868 0.005 0.000 0.917 265 T HN -0.106 nan 8.240 nan 0.000 0.484 266 P HA 0.480 nan 4.420 nan 0.000 0.296 266 P C -0.953 176.332 177.300 -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 1.264 116.931 115.700 -0.054 0.000 2.599 267 S HA 0.903 5.360 4.470 -0.022 0.000 0.294 267 S C -1.164 173.374 174.600 -0.104 0.000 1.094 267 S CA -0.905 57.242 58.200 -0.088 0.000 0.931 267 S CB 1.621 64.743 63.200 -0.128 0.000 1.093 267 S HN 0.526 nan 8.310 nan 0.000 0.488 268 A N 2.144 124.849 122.820 -0.191 0.000 2.343 268 A HA 0.692 4.999 4.320 -0.022 0.000 0.308 268 A C -0.855 176.404 177.584 -0.541 0.000 1.092 268 A CA -0.879 50.909 52.037 -0.415 0.000 0.751 268 A CB 0.863 19.720 19.000 -0.238 0.000 1.203 268 A HN 0.800 nan 8.150 nan 0.000 0.452 269 N N 2.388 120.674 118.700 -0.689 0.000 2.609 269 N HA 0.305 5.032 4.740 -0.022 0.000 0.234 269 N C -1.198 173.891 175.510 -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 39.401 38.487 -0.411 0.000 1.130 269 N HN 0.505 nan 8.380 nan 0.000 0.510 270 I N 1.459 121.556 120.570 -0.787 0.000 2.416 270 I HA 0.247 4.404 4.170 -0.022 0.000 0.288 270 I C 1.250 176.789 176.117 -0.963 0.000 1.051 270 I CA -0.131 60.653 61.300 -0.860 0.000 1.375 270 I CB 0.957 38.345 38.000 -1.020 0.000 1.407 270 I HN 0.341 nan 8.210 nan 0.000 0.516 271 G N 3.969 112.405 108.800 -0.606 0.000 2.667 271 G HA2 0.239 4.186 3.960 -0.022 0.000 0.310 271 G HA3 0.239 4.186 3.960 -0.022 0.000 0.310 271 G C 0.811 175.638 174.900 -0.121 0.000 1.259 271 G CA -0.222 44.635 45.100 -0.405 0.000 1.019 271 G HN 0.598 nan 8.290 nan 0.000 0.496 272 H N -0.079 119.137 119.070 0.243 0.000 2.290 272 H HA -0.119 4.424 4.556 -0.022 0.000 0.298 272 H C 2.211 177.668 175.328 0.215 0.000 1.087 272 H CA 2.159 58.396 56.048 0.316 0.000 1.291 272 H CB 0.347 30.281 29.762 0.285 0.000 1.369 272 H HN 0.632 nan 8.280 nan 0.000 0.492 273 K N -0.714 119.868 120.400 0.303 0.000 2.435 273 K HA 0.194 4.501 4.320 -0.022 0.000 0.199 273 K C 0.468 177.194 176.600 0.210 0.000 1.153 273 K CA 0.049 56.479 56.287 0.237 0.000 0.974 273 K CB 0.767 33.383 32.500 0.194 0.000 0.997 273 K HN -0.061 nan 8.250 nan 0.000 0.547 274 I N 0.911 121.573 120.570 0.152 0.000 3.062 274 I HA 0.311 4.468 4.170 -0.022 0.000 0.318 274 I C -0.396 175.706 176.117 -0.025 0.000 1.026 274 I CA -0.615 60.727 61.300 0.070 0.000 1.096 274 I CB 1.994 39.991 38.000 -0.004 0.000 1.348 274 I HN -0.005 nan 8.210 nan 0.000 0.543 275 S N 1.872 117.497 115.700 -0.125 0.000 2.570 275 S HA 0.593 5.050 4.470 -0.022 0.000 0.286 275 S C -1.092 173.260 174.600 -0.413 0.000 1.143 275 S CA -0.527 57.456 58.200 -0.362 0.000 0.921 275 S CB 0.954 63.851 63.200 -0.505 0.000 1.108 275 S HN 0.342 nan 8.310 nan 0.000 0.456 276 I N 2.962 123.180 120.570 -0.587 0.000 2.474 276 I HA 0.557 4.714 4.170 -0.022 0.000 0.294 276 I C -1.344 174.367 176.117 -0.678 0.000 1.005 276 I CA -0.670 60.362 61.300 -0.446 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 4.057 123.867 119.950 -0.234 0.000 2.460 277 F HA 0.414 4.927 4.527 -0.022 0.000 0.341 277 F C 0.191 175.855 175.800 -0.227 0.000 1.130 277 F CA -0.560 57.313 58.000 -0.212 0.000 0.962 277 F CB 1.449 40.342 39.000 -0.178 0.000 1.171 277 F HN 0.454 nan 8.300 nan 0.000 0.436 278 E N 1.709 121.853 120.200 -0.093 0.000 2.392 278 E HA 0.878 5.215 4.350 -0.022 0.000 0.269 278 E C -1.492 175.012 176.600 -0.161 0.000 0.924 278 E CA -1.559 54.749 56.400 -0.154 0.000 0.784 278 E CB 2.134 31.727 29.700 -0.179 0.000 1.292 278 E HN 0.519 nan 8.360 nan 0.000 0.447 279 A N 0.790 123.469 122.820 -0.236 0.000 2.316 279 A HA 0.424 4.731 4.320 -0.022 0.000 0.284 279 A C 0.768 178.108 177.584 -0.406 0.000 1.115 279 A CA -0.440 51.391 52.037 -0.344 0.000 0.812 279 A CB 0.819 19.496 19.000 -0.539 0.000 1.064 279 A HN 0.778 nan 8.150 nan 0.000 0.489 280 V N -0.274 119.441 119.914 -0.332 0.000 3.647 280 V HA 0.149 4.256 4.120 -0.022 0.000 0.279 280 V C 0.730 176.722 176.094 -0.170 0.000 1.314 280 V CA 0.781 62.953 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 0.359 119.401 119.070 -0.046 0.000 2.581 281 H HA 0.745 5.287 4.556 -0.022 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 -0.029 29.704 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.957 107.960 108.800 0.194 0.000 2.509 282 G HA2 0.248 4.195 3.960 -0.022 0.000 0.269 282 G HA3 0.248 4.195 3.960 -0.022 0.000 0.269 282 G C 0.299 175.281 174.900 0.137 0.000 1.416 282 G CA -0.345 44.818 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 0.309 4.766 4.470 -0.022 0.000 0.217 283 S C 1.514 176.126 174.600 0.020 0.000 0.975 283 S CA 0.671 58.897 58.200 0.044 0.000 0.912 283 S CB 0.072 63.284 63.200 0.021 0.000 0.776 283 S HN 1.801 nan 8.310 nan 0.000 0.526 284 A N 2.625 125.449 122.820 0.007 0.000 2.208 284 A HA -0.146 4.161 4.320 -0.022 0.000 0.277 284 A C -0.497 177.075 177.584 -0.020 0.000 1.377 284 A CA 0.727 52.751 52.037 -0.023 0.000 0.758 284 A CB -1.356 17.607 19.000 -0.062 0.000 1.122 284 A HN 0.462 nan 8.150 nan 0.000 0.350 285 P HA -0.179 nan 4.420 nan 0.000 0.220 285 P C 0.855 178.147 177.300 -0.013 0.000 1.148 285 P CA 1.532 64.627 63.100 -0.009 0.000 0.803 285 P CB -0.044 31.653 31.700 -0.005 0.000 0.782 286 D N -0.936 119.454 120.400 -0.017 0.000 2.347 286 D HA -0.030 4.597 4.640 -0.022 0.000 0.213 286 D C 1.509 177.795 176.300 -0.022 0.000 0.985 286 D CA 0.204 54.193 54.000 -0.017 0.000 0.879 286 D CB -0.402 40.388 40.800 -0.016 0.000 0.919 286 D HN 0.184 nan 8.370 nan 0.000 0.526 287 I N 0.726 121.279 120.570 -0.029 0.000 4.082 287 I HA 0.231 4.388 4.170 -0.022 0.000 0.337 287 I C 0.286 176.383 176.117 -0.033 0.000 1.352 287 I CA -0.514 60.764 61.300 -0.036 0.000 1.097 287 I CB 0.298 38.267 38.000 -0.052 0.000 1.048 287 I HN -0.068 nan 8.210 nan 0.000 0.393 288 A N -0.042 122.762 122.820 -0.026 0.000 2.454 288 A HA 0.531 4.838 4.320 -0.022 0.000 0.260 288 A C 1.496 179.069 177.584 -0.017 0.000 1.106 288 A CA 0.563 52.588 52.037 -0.021 0.000 0.780 288 A CB -0.449 18.543 19.000 -0.014 0.000 1.044 288 A HN 0.792 nan 8.150 nan 0.000 0.498 289 G N 1.765 110.555 108.800 -0.017 0.000 2.317 289 G HA2 -0.314 3.632 3.960 -0.022 0.000 0.227 289 G HA3 -0.314 3.632 3.960 -0.022 0.000 0.227 289 G C 0.836 175.728 174.900 -0.014 0.000 1.042 289 G CA 0.663 45.755 45.100 -0.014 0.000 0.623 289 G HN 0.741 nan 8.290 nan 0.000 0.509 290 Q N 0.200 119.990 119.800 -0.017 0.000 2.482 290 Q HA 0.316 4.643 4.340 -0.022 0.000 0.209 290 Q C 0.945 176.935 176.000 -0.016 0.000 0.961 290 Q CA 0.608 56.402 55.803 -0.015 0.000 0.945 290 Q CB 0.189 28.917 28.738 -0.017 0.000 1.012 290 Q HN 0.528 nan 8.270 nan 0.000 0.515 291 D N -0.300 120.089 120.400 -0.020 0.000 2.873 291 D HA -0.164 4.463 4.640 -0.022 0.000 0.228 291 D C -0.114 176.170 176.300 -0.027 0.000 1.122 291 D CA 0.854 54.843 54.000 -0.018 0.000 0.758 291 D CB -0.715 40.082 40.800 -0.006 0.000 1.094 291 D HN 0.347 nan 8.370 nan 0.000 0.434 292 K N -0.863 119.511 120.400 -0.044 0.000 2.373 292 K HA 0.452 4.759 4.320 -0.022 0.000 0.200 292 K C 1.114 177.653 176.600 -0.101 0.000 1.054 292 K CA 0.250 56.500 56.287 -0.062 0.000 1.065 292 K CB 0.785 33.251 32.500 -0.056 0.000 0.886 292 K HN 0.243 nan 8.250 nan 0.000 0.546 293 A N 2.312 125.070 122.820 -0.103 0.000 2.504 293 A HA -0.006 4.301 4.320 -0.022 0.000 0.242 293 A C 0.090 177.556 177.584 -0.197 0.000 1.100 293 A CA 0.278 52.227 52.037 -0.147 0.000 0.786 293 A CB 0.007 18.938 19.000 -0.114 0.000 1.050 293 A HN 0.251 nan 8.150 nan 0.000 0.512 294 N N 0.085 118.632 118.700 -0.254 0.000 2.623 294 N HA 0.316 5.043 4.740 -0.022 0.000 0.256 294 N C -2.045 173.327 175.510 -0.230 0.000 1.045 294 N CA -2.123 50.734 53.050 -0.321 0.000 0.863 294 N CB 1.403 39.668 38.487 -0.369 0.000 1.182 294 N HN 0.194 nan 8.380 nan 0.000 0.523 295 P HA -0.133 nan 4.420 nan 0.000 0.220 295 P C 0.932 178.250 177.300 0.030 0.000 1.144 295 P CA 1.081 64.177 63.100 -0.006 0.000 0.800 295 P CB 0.224 31.974 31.700 0.084 0.000 0.772 296 T N 0.360 114.886 114.554 -0.046 0.000 2.653 296 T HA -0.232 4.105 4.350 -0.022 0.000 0.268 296 T C 2.008 176.744 174.700 0.059 0.000 1.035 296 T CA 2.070 64.191 62.100 0.036 0.000 1.154 296 T CB -0.874 67.967 68.868 -0.045 0.000 0.862 296 T HN 0.171 nan 8.240 nan 0.000 0.441 297 A N 1.464 124.319 122.820 0.057 0.000 1.841 297 A HA -0.077 4.230 4.320 -0.022 0.000 0.216 297 A C 2.281 179.902 177.584 0.061 0.000 1.199 297 A CA 1.751 53.846 52.037 0.098 0.000 0.621 297 A CB -1.071 18.086 19.000 0.263 0.000 0.835 297 A HN 0.399 nan 8.150 nan 0.000 0.445 298 L N -1.022 120.245 121.223 0.073 0.000 2.042 298 L HA -0.124 4.203 4.340 -0.022 0.000 0.210 298 L C 2.207 179.087 176.870 0.015 0.000 1.076 298 L CA 1.678 56.518 54.840 0.000 0.000 0.749 298 L CB -0.764 41.293 42.059 -0.004 0.000 0.893 298 L HN 0.300 nan 8.230 nan 0.000 0.432 299 L N -0.775 120.488 121.223 0.066 0.000 2.042 299 L HA -0.222 4.105 4.340 -0.022 0.000 0.210 299 L C 2.423 179.364 176.870 0.118 0.000 1.076 299 L CA 1.825 56.733 54.840 0.113 0.000 0.749 299 L CB -0.869 41.288 42.059 0.164 0.000 0.893 299 L HN 0.296 nan 8.230 nan 0.000 0.432 300 L N -1.799 119.481 121.223 0.095 0.000 2.156 300 L HA -0.149 4.178 4.340 -0.022 0.000 0.208 300 L C 2.337 179.252 176.870 0.075 0.000 1.095 300 L CA 0.872 55.765 54.840 0.089 0.000 0.770 300 L CB -0.491 41.616 42.059 0.080 0.000 0.914 300 L HN 0.171 nan 8.230 nan 0.000 0.439 301 S N -0.571 115.161 115.700 0.054 0.000 2.402 301 S HA -0.138 4.319 4.470 -0.022 0.000 0.229 301 S C 2.183 176.784 174.600 0.001 0.000 1.021 301 S CA 1.323 59.558 58.200 0.059 0.000 0.974 301 S CB -0.117 63.102 63.200 0.033 0.000 0.800 301 S HN 0.405 nan 8.310 nan 0.000 0.484 302 S N 1.666 117.375 115.700 0.016 0.000 2.356 302 S HA -0.085 4.372 4.470 -0.022 0.000 0.223 302 S C 2.076 176.740 174.600 0.106 0.000 1.032 302 S CA 1.235 59.477 58.200 0.069 0.000 1.005 302 S CB -0.619 62.707 63.200 0.209 0.000 0.867 302 S HN 0.359 nan 8.310 nan 0.000 0.449 303 V N 2.769 122.751 119.914 0.113 0.000 2.233 303 V HA -0.269 3.838 4.120 -0.022 0.000 0.247 303 V C 2.389 178.479 176.094 -0.005 0.000 1.050 303 V CA 2.028 64.369 62.300 0.069 0.000 1.010 303 V CB -0.853 31.017 31.823 0.079 0.000 0.637 303 V HN 0.455 nan 8.190 nan 0.000 0.444 304 M N -1.107 118.496 119.600 0.005 0.000 2.116 304 M HA -0.350 4.117 4.480 -0.022 0.000 0.255 304 M C 2.309 178.441 176.300 -0.280 0.000 1.075 304 M CA 2.562 57.872 55.300 0.016 0.000 1.087 304 M CB -0.530 32.176 32.600 0.176 0.000 1.340 304 M HN 0.416 nan 8.290 nan 0.000 0.402 305 M N 0.263 119.432 119.600 -0.719 0.000 2.077 305 M HA -0.218 4.249 4.480 -0.022 0.000 0.261 305 M C 1.944 177.964 176.300 -0.467 0.000 1.070 305 M CA 1.636 56.198 55.300 -1.230 0.000 1.125 305 M CB -0.078 31.904 32.600 -1.030 0.000 1.339 305 M HN 0.154 nan 8.290 nan 0.000 0.409 306 L N 1.628 122.721 121.223 -0.216 0.000 1.976 306 L HA -0.335 3.992 4.340 -0.022 0.000 0.223 306 L C 2.242 179.047 176.870 -0.109 0.000 1.081 306 L CA 2.026 56.790 54.840 -0.126 0.000 0.784 306 L CB -1.881 40.146 42.059 -0.052 0.000 0.896 306 L HN 0.445 nan 8.230 nan 0.000 0.438 307 N N -1.390 117.277 118.700 -0.054 0.000 2.061 307 N HA -0.278 4.448 4.740 -0.022 0.000 0.193 307 N C 1.940 177.466 175.510 0.026 0.000 1.030 307 N CA 1.649 54.696 53.050 -0.005 0.000 0.856 307 N CB -0.563 37.940 38.487 0.027 0.000 1.023 307 N HN 0.579 nan 8.380 nan 0.000 0.424 308 H N 0.550 119.593 119.070 -0.046 0.000 2.457 308 H HA -0.006 4.537 4.556 -0.022 0.000 0.297 308 H C 1.757 177.075 175.328 -0.016 0.000 1.092 308 H CA 1.072 57.147 56.048 0.045 0.000 1.309 308 H CB 0.155 30.021 29.762 0.174 0.000 1.382 308 H HN 0.236 nan 8.280 nan 0.000 0.535 309 M N -1.224 118.240 119.600 -0.228 0.000 2.476 309 M HA 0.058 4.525 4.480 -0.022 0.000 0.262 309 M C 1.678 177.938 176.300 -0.067 0.000 1.111 309 M CA 1.015 56.134 55.300 -0.301 0.000 1.127 309 M CB 0.887 33.172 32.600 -0.525 0.000 1.376 309 M HN 0.523 nan 8.290 nan 0.000 0.465 310 G N 0.275 109.034 108.800 -0.069 0.000 2.211 310 G HA2 -0.183 3.764 3.960 -0.022 0.000 0.201 310 G HA3 -0.183 3.764 3.960 -0.022 0.000 0.201 310 G C 0.317 175.210 174.900 -0.011 0.000 0.997 310 G CA -0.509 44.580 45.100 -0.018 0.000 0.652 310 G HN 0.341 nan 8.290 nan 0.000 0.500 311 L N 2.907 124.104 121.223 -0.042 0.000 2.912 311 L HA 0.155 4.482 4.340 -0.022 0.000 0.246 311 L C 2.266 179.162 176.870 0.043 0.000 1.371 311 L CA 0.384 55.232 54.840 0.014 0.000 1.196 311 L CB -1.037 40.986 42.059 -0.061 0.000 1.596 311 L HN 0.204 nan 8.230 nan 0.000 0.429 312 T N -0.195 114.372 114.554 0.021 0.000 2.564 312 T HA -0.276 4.061 4.350 -0.022 0.000 0.264 312 T C 1.744 176.447 174.700 0.004 0.000 1.100 312 T CA 2.193 64.297 62.100 0.007 0.000 1.171 312 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 312 T HN 0.550 nan 8.240 nan 0.000 0.430 313 N N 0.846 119.542 118.700 -0.006 0.000 2.091 313 N HA -0.158 4.569 4.740 -0.022 0.000 0.193 313 N C 1.743 177.176 175.510 -0.128 0.000 1.021 313 N CA 1.785 54.788 53.050 -0.078 0.000 0.862 313 N CB -0.683 37.730 38.487 -0.123 0.000 1.018 313 N HN 0.601 nan 8.380 nan 0.000 0.429 314 H N 0.703 119.726 119.070 -0.079 0.000 2.357 314 H HA 0.132 4.676 4.556 -0.021 0.000 0.301 314 H C 2.147 177.403 175.328 -0.119 0.000 1.082 314 H CA 1.545 57.520 56.048 -0.122 0.000 1.342 314 H CB -0.225 29.429 29.762 -0.180 0.000 1.389 314 H HN 0.298 nan 8.280 nan 0.000 0.511 315 A N 1.048 123.887 122.820 0.031 0.000 1.851 315 A HA -0.226 4.081 4.320 -0.022 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 -0.558 18.445 19.000 0.005 0.000 0.831 315 A HN 0.361 nan 8.150 nan 0.000 0.444 316 D N -0.769 119.627 120.400 -0.005 0.000 2.158 316 D HA -0.208 4.419 4.640 -0.022 0.000 0.197 316 D C 2.005 178.296 176.300 -0.016 0.000 0.995 316 D CA 1.564 55.559 54.000 -0.009 0.000 0.846 316 D CB -0.478 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 0.283 120.060 119.800 -0.038 0.000 2.020 317 Q HA -0.134 4.193 4.340 -0.022 0.000 0.202 317 Q C 2.212 178.199 176.000 -0.021 0.000 0.982 317 Q CA 1.190 56.964 55.803 -0.048 0.000 0.838 317 Q CB -0.121 28.559 28.738 -0.095 0.000 0.899 317 Q HN 0.308 nan 8.270 nan 0.000 0.423 318 I N 0.337 120.902 120.570 -0.009 0.000 2.676 318 I HA -0.192 3.965 4.170 -0.022 0.000 0.259 318 I C 2.531 178.675 176.117 0.045 0.000 1.194 318 I CA 0.771 62.083 61.300 0.021 0.000 1.473 318 I CB -0.249 37.770 38.000 0.031 0.000 1.096 318 I HN 0.409 nan 8.210 nan 0.000 0.443 319 Q N 1.229 121.052 119.800 0.038 0.000 2.252 319 Q HA -0.116 4.211 4.340 -0.022 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 0.049 0.000 0.846 319 Q CB 0.011 28.780 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 4.584 4.740 -0.022 0.000 0.195 320 N C 0.589 176.107 175.510 0.013 0.000 1.037 320 N CA 1.673 54.734 53.050 0.017 0.000 0.855 320 N CB -0.177 38.314 38.487 0.006 0.000 1.033 320 N HN 0.378 nan 8.380 nan 0.000 0.423 321 A N -0.651 122.171 122.820 0.003 0.000 2.710 321 A HA 0.587 4.894 4.320 -0.022 0.000 0.253 321 A C 0.577 178.161 177.584 -0.000 0.000 1.658 321 A CA 0.086 52.122 52.037 -0.003 0.000 0.851 321 A CB -0.384 18.608 19.000 -0.014 0.000 1.658 321 A HN 0.660 nan 8.150 nan 0.000 0.585 322 V N -2.949 116.955 119.914 -0.016 0.000 2.994 322 V HA -0.404 3.703 4.120 -0.022 0.000 0.287 322 V C 1.632 177.714 176.094 -0.020 0.000 2.464 322 V CA 1.798 64.080 62.300 -0.031 0.000 2.170 322 V CB -2.481 29.335 31.823 -0.011 0.000 1.557 322 V HN 2.025 nan 8.190 nan 0.000 0.488 323 L N -2.960 118.243 121.223 -0.034 0.000 2.403 323 L HA -0.383 3.944 4.340 -0.022 0.000 0.237 323 L C 2.241 179.162 176.870 0.086 0.000 1.138 323 L CA 2.953 57.813 54.840 0.033 0.000 0.841 323 L CB -2.038 40.124 42.059 0.171 0.000 0.979 323 L HN 0.910 nan 8.230 nan 0.000 0.435 324 S N -1.487 114.263 115.700 0.084 0.000 2.387 324 S HA -0.235 4.222 4.470 -0.022 0.000 0.230 324 S C 1.933 176.573 174.600 0.066 0.000 1.035 324 S CA 2.127 60.377 58.200 0.084 0.000 1.014 324 S CB -0.380 62.861 63.200 0.069 0.000 0.836 324 S HN 0.706 nan 8.310 nan 0.000 0.466 325 T N 0.695 115.270 114.554 0.035 0.000 3.009 325 T HA 0.119 4.456 4.350 -0.022 0.000 0.258 325 T C 1.659 176.363 174.700 0.006 0.000 1.063 325 T CA 0.845 62.958 62.100 0.021 0.000 1.139 325 T CB -0.204 68.668 68.868 0.006 0.000 0.890 325 T HN 0.511 nan 8.240 nan 0.000 0.471 326 I N 0.915 121.464 120.570 -0.035 0.000 2.830 326 I HA 0.308 4.465 4.170 -0.022 0.000 0.263 326 I C 1.794 177.905 176.117 -0.011 0.000 1.230 326 I CA 0.983 62.228 61.300 -0.091 0.000 1.480 326 I CB -0.347 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 0.343 4.650 4.320 -0.022 0.000 0.231 327 A C 0.682 178.345 177.584 0.133 0.000 1.317 327 A CA 0.129 52.285 52.037 0.198 0.000 0.959 327 A CB -0.967 18.169 19.000 0.227 0.000 0.900 327 A HN 0.408 nan 8.150 nan 0.000 0.497 328 S N 0.090 115.842 115.700 0.087 0.000 2.733 328 S HA 0.630 5.087 4.470 -0.022 0.000 0.307 328 S C -0.093 174.541 174.600 0.055 0.000 1.127 328 S CA 0.008 58.251 58.200 0.072 0.000 1.097 328 S CB 1.161 64.394 63.200 0.055 0.000 1.003 328 S HN 1.571 nan 8.310 nan 0.000 0.477 329 G N 4.723 113.561 108.800 0.063 0.000 3.306 329 G HA2 0.021 3.968 3.960 -0.022 0.000 0.672 329 G HA3 0.021 3.968 3.960 -0.022 0.000 0.672 329 G C -2.864 172.076 174.900 0.068 0.000 1.212 329 G CA -1.010 44.121 45.100 0.053 0.000 1.150 329 G HN 0.402 nan 8.290 nan 0.000 0.509 330 P HA -0.041 nan 4.420 nan 0.000 0.228 330 P C 1.823 179.161 177.300 0.064 0.000 1.151 330 P CA 1.344 64.486 63.100 0.070 0.000 0.770 330 P CB 0.312 32.047 31.700 0.060 0.000 0.786 331 E N -0.632 119.601 120.200 0.054 0.000 2.106 331 E HA -0.123 4.214 4.350 -0.022 0.000 0.192 331 E C 0.753 177.393 176.600 0.067 0.000 0.984 331 E CA 0.952 57.382 56.400 0.049 0.000 0.806 331 E CB -0.779 28.942 29.700 0.035 0.000 0.750 331 E HN 0.265 nan 8.360 nan 0.000 0.458 332 N N 1.069 119.817 118.700 0.080 0.000 2.295 332 N HA 0.069 4.796 4.740 -0.022 0.000 0.273 332 N C 0.377 176.006 175.510 0.198 0.000 1.318 332 N CA -0.066 53.064 53.050 0.134 0.000 0.935 332 N CB -0.028 38.510 38.487 0.086 0.000 1.061 332 N HN 0.045 nan 8.380 nan 0.000 0.462 333 R N -1.610 119.090 120.500 0.333 0.000 3.672 333 R HA -0.137 4.190 4.340 -0.022 0.000 0.560 333 R C -0.610 175.728 176.300 0.063 0.000 0.241 333 R CA 0.749 56.972 56.100 0.205 0.000 1.736 333 R CB -1.941 28.422 30.300 0.106 0.000 0.986 333 R HN 0.663 nan 8.270 nan 0.000 0.574 334 T N -1.117 113.371 114.554 -0.110 0.000 2.858 334 T HA 0.471 4.808 4.350 -0.022 0.000 0.285 334 T C 1.426 176.068 174.700 -0.096 0.000 1.052 334 T CA -0.281 61.736 62.100 -0.139 0.000 1.009 334 T CB 1.684 70.384 68.868 -0.280 0.000 1.241 334 T HN 0.663 nan 8.240 nan 0.000 0.542 335 G N 1.024 109.774 108.800 -0.084 0.000 2.450 335 G HA2 -0.227 3.720 3.960 -0.022 0.000 0.220 335 G HA3 -0.227 3.720 3.960 -0.022 0.000 0.220 335 G C 1.128 175.990 174.900 -0.062 0.000 1.130 335 G CA 1.126 46.194 45.100 -0.055 0.000 0.760 335 G HN 0.898 nan 8.290 nan 0.000 0.557 336 D N 0.380 120.711 120.400 -0.115 0.000 2.350 336 D HA -0.068 4.559 4.640 -0.022 0.000 0.216 336 D C 1.641 177.845 176.300 -0.160 0.000 0.968 336 D CA 0.441 54.362 54.000 -0.132 0.000 0.894 336 D CB -0.186 40.499 40.800 -0.191 0.000 0.909 336 D HN 0.399 nan 8.370 nan 0.000 0.520 337 L N -0.534 120.592 121.223 -0.162 0.000 3.218 337 L HA 0.455 4.782 4.340 -0.022 0.000 0.279 337 L C 1.098 178.040 176.870 0.120 0.000 1.287 337 L CA -0.008 54.747 54.840 -0.143 0.000 1.024 337 L CB 0.502 42.347 42.059 -0.356 0.000 1.409 337 L HN 0.043 nan 8.230 nan 0.000 0.580 338 A N -0.531 122.347 122.820 0.098 0.000 4.109 338 A HA -0.204 4.103 4.320 -0.022 0.000 0.250 338 A C 1.283 178.901 177.584 0.057 0.000 0.772 338 A CA 0.898 52.989 52.037 0.091 0.000 1.320 338 A CB -2.169 16.907 19.000 0.127 0.000 1.076 338 A HN 0.562 nan 8.150 nan 0.000 0.723 339 G N -1.311 107.519 108.800 0.049 0.000 2.794 339 G HA2 0.379 4.326 3.960 -0.022 0.000 0.249 339 G HA3 0.379 4.326 3.960 -0.022 0.000 0.249 339 G C 0.989 175.908 174.900 0.030 0.000 1.236 339 G CA 1.311 46.438 45.100 0.046 0.000 0.880 339 G HN 1.726 nan 8.290 nan 0.000 0.586 340 T N -3.061 111.517 114.554 0.040 0.000 2.975 340 T HA 0.568 4.905 4.350 -0.022 0.000 0.257 340 T C 1.052 175.773 174.700 0.035 0.000 1.003 340 T CA 0.670 62.788 62.100 0.030 0.000 0.932 340 T CB 0.201 69.087 68.868 0.031 0.000 1.087 340 T HN 0.934 nan 8.240 nan 0.000 0.512 341 A N 1.838 124.693 122.820 0.057 0.000 2.366 341 A HA 0.594 4.901 4.320 -0.022 0.000 0.249 341 A C 0.672 178.290 177.584 0.056 0.000 1.084 341 A CA -0.112 51.972 52.037 0.078 0.000 0.794 341 A CB 0.242 19.332 19.000 0.151 0.000 1.034 341 A HN 0.399 nan 8.150 nan 0.000 0.491 342 T N -0.651 113.940 114.554 0.062 0.000 2.881 342 T HA 0.315 4.652 4.350 -0.022 0.000 0.278 342 T C 1.458 176.198 174.700 0.067 0.000 0.982 342 T CA 0.379 62.503 62.100 0.039 0.000 0.989 342 T CB 0.673 69.560 68.868 0.032 0.000 1.058 342 T HN 0.566 nan 8.240 nan 0.000 0.529 343 T N 2.015 116.587 114.554 0.029 0.000 2.720 343 T HA -0.096 4.241 4.350 -0.022 0.000 0.268 343 T C 2.236 176.999 174.700 0.106 0.000 1.037 343 T CA 1.972 64.101 62.100 0.048 0.000 1.144 343 T CB -0.523 68.348 68.868 0.006 0.000 0.864 343 T HN 0.617 nan 8.240 nan 0.000 0.444 344 S N 1.628 117.370 115.700 0.070 0.000 2.354 344 S HA -0.150 4.307 4.470 -0.022 0.000 0.219 344 S C 2.519 177.168 174.600 0.082 0.000 1.035 344 S CA 1.721 59.959 58.200 0.064 0.000 1.037 344 S CB -0.546 62.678 63.200 0.039 0.000 0.956 344 S HN 0.774 nan 8.310 nan 0.000 0.428 345 S N 0.857 116.608 115.700 0.085 0.000 2.423 345 S HA -0.033 4.424 4.470 -0.022 0.000 0.231 345 S C 1.639 176.300 174.600 0.101 0.000 1.014 345 S CA 0.685 58.931 58.200 0.076 0.000 0.965 345 S CB -0.673 62.567 63.200 0.067 0.000 0.785 345 S HN 0.430 nan 8.310 nan 0.000 0.495 346 F N 3.694 123.647 119.950 0.006 0.000 2.146 346 F HA -0.084 4.430 4.527 -0.022 0.000 0.298 346 F C 2.524 178.335 175.800 0.018 0.000 1.096 346 F CA 1.851 59.856 58.000 0.008 0.000 1.275 346 F CB -0.838 38.163 39.000 0.001 0.000 1.008 346 F HN 0.315 nan 8.300 nan 0.000 0.480 347 T N -0.396 114.243 114.554 0.142 0.000 2.777 347 T HA -0.197 4.140 4.350 -0.022 0.000 0.266 347 T C 1.689 176.385 174.700 -0.006 0.000 1.040 347 T CA 1.452 63.594 62.100 0.070 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 2.434 122.633 120.200 -0.000 0.000 2.072 348 E HA 0.054 4.391 4.350 -0.022 0.000 0.190 348 E C 2.577 179.146 176.600 -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 1.709 124.479 122.820 -0.083 0.000 2.024 349 A HA -0.103 4.204 4.320 -0.022 0.000 0.220 349 A C 2.479 179.948 177.584 -0.193 0.000 1.164 349 A CA 1.218 53.180 52.037 -0.125 0.000 0.643 349 A CB -0.656 18.264 19.000 -0.132 0.000 0.806 349 A HN 0.171 nan 8.150 nan 0.000 0.451 350 V N 0.158 119.915 119.914 -0.262 0.000 2.255 350 V HA -0.196 3.911 4.120 -0.022 0.000 0.243 350 V C 2.364 178.391 176.094 -0.111 0.000 1.038 350 V CA 1.774 63.922 62.300 -0.254 0.000 1.008 350 V CB -0.485 31.162 31.823 -0.294 0.000 0.645 350 V HN 0.588 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 -0.270 3.887 4.170 -0.022 0.000 0.254 351 I C 2.531 178.633 176.117 -0.025 0.000 1.146 351 I CA 1.291 62.579 61.300 -0.019 0.000 1.412 351 I CB -0.565 37.439 38.000 0.007 0.000 1.076 351 I HN 0.365 nan 8.210 nan 0.000 0.432 352 K N 1.448 121.825 120.400 -0.039 0.000 2.009 352 K HA -0.167 4.140 4.320 -0.022 0.000 0.210 352 K C 1.734 178.315 176.600 -0.032 0.000 1.049 352 K CA 1.293 57.561 56.287 -0.032 0.000 0.929 352 K CB -0.517 31.960 32.500 -0.037 0.000 0.714 352 K HN 0.471 nan 8.250 nan 0.000 0.440 353 R N 1.458 121.932 120.500 -0.043 0.000 2.335 353 R HA 0.125 4.452 4.340 -0.022 0.000 0.223 353 R C 1.035 177.317 176.300 -0.031 0.000 0.940 353 R CA -0.172 55.906 56.100 -0.036 0.000 1.086 353 R CB -0.819 29.456 30.300 -0.042 0.000 1.073 353 R HN 0.052 nan 8.270 nan 0.000 0.504 354 L N 0.000 121.206 121.223 -0.028 0.000 2.949 354 L HA 0.000 4.327 4.340 -0.022 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