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 1m2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEKLLKTIA ESKYLVALTG AGVAAESGIP TFRGKDGLWN RYRPEELANP DATA SEQUENCE QAFAKDPEKV WKWYAWRMEK VFNAQPNKAH QAFAELERLG VLKCLITQNV DATA SEQUENCE DDLHERAGSR NVIHLHGSLR VVRCTSCNNS FEVESAPKIP PLPKCDKCGS DATA SEQUENCE LLRPGVVWFG EMLPPDVLDR AMREVERADV IIVAGTSAVV QPAASLPLIV DATA SEQUENCE KQRGGAIIEI NPDETPLTPI ADYSLRGKAG EVMDELVRHV RKALSLKLN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 D N -0.095 120.315 120.400 0.017 0.000 2.348 2 D HA 0.349 4.769 4.640 -0.367 0.000 0.249 2 D C 0.895 177.189 176.300 -0.010 0.000 1.110 2 D CA -0.072 53.937 54.000 0.015 0.000 0.967 2 D CB 1.065 41.898 40.800 0.054 0.000 1.139 2 D HN -0.075 nan 8.370 nan 0.000 0.466 3 E N 0.084 120.277 120.200 -0.012 0.000 2.114 3 E HA -0.223 3.906 4.350 -0.367 0.000 0.199 3 E C 1.732 178.327 176.600 -0.008 0.000 1.008 3 E CA 1.782 58.169 56.400 -0.022 0.000 0.810 3 E CB -0.145 29.546 29.700 -0.015 0.000 0.739 3 E HN 0.506 nan 8.360 nan 0.000 0.456 4 K N -0.047 120.373 120.400 0.034 0.000 2.032 4 K HA -0.180 3.919 4.320 -0.367 0.000 0.209 4 K C 2.127 178.733 176.600 0.011 0.000 1.048 4 K CA 1.306 57.641 56.287 0.080 0.000 0.927 4 K CB -0.349 32.259 32.500 0.180 0.000 0.712 4 K HN 0.068 nan 8.250 nan 0.000 0.441 5 L N 1.661 122.806 121.223 -0.130 0.000 1.994 5 L HA -0.159 3.961 4.340 -0.367 0.000 0.208 5 L C 1.947 178.647 176.870 -0.284 0.000 1.071 5 L CA 1.586 56.100 54.840 -0.543 0.000 0.745 5 L CB -0.526 41.185 42.059 -0.580 0.000 0.892 5 L HN 0.146 nan 8.230 nan 0.000 0.431 6 L N -0.379 120.755 121.223 -0.148 0.000 2.042 6 L HA -0.277 3.843 4.340 -0.367 0.000 0.210 6 L C 2.689 179.519 176.870 -0.068 0.000 1.076 6 L CA 1.940 56.728 54.840 -0.086 0.000 0.749 6 L CB -0.751 41.276 42.059 -0.052 0.000 0.893 6 L HN 0.391 nan 8.230 nan 0.000 0.432 7 K N -0.113 120.256 120.400 -0.052 0.000 2.002 7 K HA -0.175 3.924 4.320 -0.367 0.000 0.209 7 K C 2.046 178.634 176.600 -0.020 0.000 1.048 7 K CA 1.975 58.248 56.287 -0.024 0.000 0.930 7 K CB -0.116 32.383 32.500 -0.001 0.000 0.714 7 K HN 0.163 nan 8.250 nan 0.000 0.438 8 T N 1.924 116.461 114.554 -0.027 0.000 2.699 8 T HA -0.157 3.973 4.350 -0.367 0.000 0.268 8 T C 1.763 176.449 174.700 -0.023 0.000 1.036 8 T CA 1.411 63.509 62.100 -0.005 0.000 1.147 8 T CB -0.081 68.790 68.868 0.004 0.000 0.862 8 T HN 0.153 nan 8.240 nan 0.000 0.446 9 I N 1.269 121.802 120.570 -0.063 0.000 2.193 9 I HA -0.008 3.942 4.170 -0.367 0.000 0.240 9 I C 2.954 179.051 176.117 -0.033 0.000 1.084 9 I CA 1.084 62.352 61.300 -0.052 0.000 1.365 9 I CB -1.628 36.325 38.000 -0.077 0.000 1.064 9 I HN 0.185 nan 8.210 nan 0.000 0.410 10 A N 0.449 123.250 122.820 -0.031 0.000 1.933 10 A HA -0.180 3.920 4.320 -0.367 0.000 0.218 10 A C 2.060 179.637 177.584 -0.011 0.000 1.175 10 A CA 1.431 53.456 52.037 -0.021 0.000 0.628 10 A CB -0.577 18.411 19.000 -0.019 0.000 0.814 10 A HN 0.517 nan 8.150 nan 0.000 0.444 11 E N 0.839 121.036 120.200 -0.005 0.000 2.489 11 E HA 0.044 4.174 4.350 -0.367 0.000 0.193 11 E C 0.406 177.015 176.600 0.014 0.000 1.057 11 E CA 0.224 56.628 56.400 0.006 0.000 0.866 11 E CB 0.037 29.742 29.700 0.010 0.000 0.916 11 E HN 0.685 nan 8.360 nan 0.000 0.500 12 S N 0.645 116.352 115.700 0.012 0.000 2.563 12 S HA 0.061 4.311 4.470 -0.367 0.000 0.284 12 S C 0.730 175.350 174.600 0.034 0.000 1.331 12 S CA -0.291 57.924 58.200 0.026 0.000 1.047 12 S CB 1.247 64.458 63.200 0.017 0.000 0.859 12 S HN -0.072 nan 8.310 nan 0.000 0.514 13 K N 0.536 120.975 120.400 0.064 0.000 2.308 13 K HA 0.266 4.366 4.320 -0.367 0.000 0.197 13 K C -0.480 176.217 176.600 0.163 0.000 1.049 13 K CA 0.586 56.928 56.287 0.091 0.000 0.991 13 K CB 0.072 32.627 32.500 0.092 0.000 0.836 13 K HN 0.752 nan 8.250 nan 0.000 0.500 14 Y N 0.511 120.815 120.300 0.007 0.000 2.517 14 Y HA 0.304 4.634 4.550 -0.367 0.000 0.328 14 Y C -1.493 174.412 175.900 0.008 0.000 1.130 14 Y CA -0.943 57.160 58.100 0.006 0.000 1.280 14 Y CB 0.583 39.045 38.460 0.004 0.000 1.101 14 Y HN -0.151 nan 8.280 nan 0.000 0.610 15 L N 5.210 126.358 121.223 -0.125 0.000 2.326 15 L HA 0.764 4.884 4.340 -0.367 0.000 0.278 15 L C -0.495 176.293 176.870 -0.137 0.000 1.092 15 L CA -0.476 54.322 54.840 -0.071 0.000 0.810 15 L CB 0.603 42.634 42.059 -0.047 0.000 1.153 15 L HN 0.362 nan 8.230 nan 0.000 0.439 16 V N 1.962 121.853 119.914 -0.039 0.000 3.158 16 V HA 1.038 4.937 4.120 -0.367 0.000 0.311 16 V C -0.649 175.437 176.094 -0.014 0.000 1.181 16 V CA -0.245 62.027 62.300 -0.047 0.000 1.054 16 V CB 1.503 33.330 31.823 0.007 0.000 1.085 16 V HN 0.980 nan 8.190 nan 0.000 0.446 17 A N 1.211 123.997 122.820 -0.056 0.000 2.539 17 A HA 0.903 5.002 4.320 -0.367 0.000 0.296 17 A C -1.616 175.879 177.584 -0.149 0.000 1.073 17 A CA -0.582 51.414 52.037 -0.067 0.000 0.700 17 A CB 1.826 20.783 19.000 -0.072 0.000 1.296 17 A HN 1.830 nan 8.150 nan 0.000 0.405 18 L N 1.721 122.872 121.223 -0.119 0.000 2.376 18 L HA 0.794 4.913 4.340 -0.367 0.000 0.275 18 L C 0.055 176.842 176.870 -0.138 0.000 0.987 18 L CA 0.284 55.044 54.840 -0.133 0.000 0.828 18 L CB 1.882 43.902 42.059 -0.065 0.000 1.249 18 L HN 0.972 nan 8.230 nan 0.000 0.409 19 T N 1.366 115.810 114.554 -0.184 0.000 2.932 19 T HA 0.974 5.103 4.350 -0.367 0.000 0.289 19 T C -0.033 174.643 174.700 -0.040 0.000 1.039 19 T CA -0.221 61.814 62.100 -0.110 0.000 1.024 19 T CB 1.789 70.584 68.868 -0.122 0.000 1.090 19 T HN 0.849 nan 8.240 nan 0.000 0.496 20 G N -0.545 108.264 108.800 0.015 0.000 3.140 20 G HA2 0.618 4.358 3.960 -0.367 0.000 0.271 20 G HA3 0.618 4.358 3.960 -0.367 0.000 0.271 20 G C 0.958 175.901 174.900 0.072 0.000 1.370 20 G CA -0.457 44.676 45.100 0.055 0.000 1.014 20 G HN 1.028 nan 8.290 nan 0.000 0.541 21 A N -0.850 122.042 122.820 0.120 0.000 2.032 21 A HA 0.051 4.150 4.320 -0.367 0.000 0.221 21 A C 2.460 180.035 177.584 -0.015 0.000 1.165 21 A CA 2.528 54.596 52.037 0.052 0.000 0.645 21 A CB -0.928 18.098 19.000 0.044 0.000 0.807 21 A HN 1.310 nan 8.150 nan 0.000 0.453 22 G N -0.911 107.896 108.800 0.012 0.000 2.448 22 G HA2 -0.044 3.696 3.960 -0.367 0.000 0.219 22 G HA3 -0.044 3.696 3.960 -0.367 0.000 0.219 22 G C 1.267 176.150 174.900 -0.028 0.000 1.127 22 G CA 1.070 46.166 45.100 -0.006 0.000 0.766 22 G HN 0.369 nan 8.290 nan 0.000 0.552 23 V N 0.581 120.476 119.914 -0.032 0.000 3.380 23 V HA 0.163 4.063 4.120 -0.367 0.000 0.268 23 V C 2.593 178.568 176.094 -0.199 0.000 1.168 23 V CA 1.446 63.682 62.300 -0.107 0.000 1.156 23 V CB 0.099 31.875 31.823 -0.080 0.000 0.785 23 V HN 0.451 nan 8.190 nan 0.000 0.487 24 A N -0.597 122.182 122.820 -0.068 0.000 2.343 24 A HA 0.525 4.625 4.320 -0.367 0.000 0.223 24 A C 2.211 179.775 177.584 -0.033 0.000 1.214 24 A CA 0.832 52.880 52.037 0.018 0.000 0.900 24 A CB -0.082 18.923 19.000 0.009 0.000 0.942 24 A HN 0.422 nan 8.150 nan 0.000 0.507 25 A N 0.909 123.691 122.820 -0.064 0.000 1.917 25 A HA -0.207 3.893 4.320 -0.367 0.000 0.219 25 A C 1.628 179.182 177.584 -0.050 0.000 1.182 25 A CA 1.750 53.746 52.037 -0.069 0.000 0.633 25 A CB -0.466 18.499 19.000 -0.058 0.000 0.819 25 A HN 0.583 nan 8.150 nan 0.000 0.448 26 E N 0.008 120.185 120.200 -0.039 0.000 2.511 26 E HA 0.038 4.168 4.350 -0.367 0.000 0.196 26 E C 0.977 177.571 176.600 -0.009 0.000 1.066 26 E CA 0.430 56.814 56.400 -0.027 0.000 0.871 26 E CB 0.012 29.693 29.700 -0.032 0.000 0.863 26 E HN 0.493 nan 8.360 nan 0.000 0.520 27 S N -0.648 115.051 115.700 -0.002 0.000 2.540 27 S HA 0.187 4.437 4.470 -0.367 0.000 0.218 27 S C 1.196 175.772 174.600 -0.041 0.000 0.977 27 S CA 0.387 58.588 58.200 0.001 0.000 0.918 27 S CB 1.029 64.247 63.200 0.030 0.000 0.806 27 S HN 0.489 nan 8.310 nan 0.000 0.496 28 G N 1.749 110.517 108.800 -0.052 0.000 2.157 28 G HA2 -0.211 3.528 3.960 -0.367 0.000 0.239 28 G HA3 -0.211 3.528 3.960 -0.367 0.000 0.239 28 G C -0.028 174.804 174.900 -0.114 0.000 0.982 28 G CA -0.310 44.748 45.100 -0.070 0.000 0.650 28 G HN 0.503 nan 8.290 nan 0.000 0.527 29 I N 3.064 123.554 120.570 -0.134 0.000 2.312 29 I HA 0.306 4.256 4.170 -0.367 0.000 0.290 29 I C -1.515 174.476 176.117 -0.211 0.000 1.008 29 I CA -2.325 58.851 61.300 -0.207 0.000 1.226 29 I CB 1.505 39.372 38.000 -0.222 0.000 1.371 29 I HN -0.066 nan 8.210 nan 0.000 0.468 30 P HA 0.070 nan 4.420 nan 0.000 0.269 30 P C -0.040 177.063 177.300 -0.329 0.000 1.215 30 P CA -0.130 62.847 63.100 -0.205 0.000 0.780 30 P CB 0.656 32.270 31.700 -0.144 0.000 0.898 31 T N -0.976 113.422 114.554 -0.261 0.000 2.770 31 T HA 0.231 4.361 4.350 -0.367 0.000 0.281 31 T C 1.028 175.466 174.700 -0.437 0.000 0.981 31 T CA -0.108 61.792 62.100 -0.333 0.000 0.955 31 T CB -0.007 68.792 68.868 -0.114 0.000 1.060 31 T HN 0.152 nan 8.240 nan 0.000 0.531 32 F N 0.497 120.346 119.950 -0.168 0.000 2.219 32 F HA 0.320 4.640 4.527 -0.344 0.000 0.294 32 F C 1.793 177.550 175.800 -0.072 0.000 1.086 32 F CA 0.379 58.179 58.000 -0.333 0.000 1.330 32 F CB -0.050 38.666 39.000 -0.474 0.000 1.047 32 F HN 0.235 nan 8.300 nan 0.000 0.495 33 R N -0.754 119.869 120.500 0.205 0.000 2.873 33 R HA 0.640 4.760 4.340 -0.367 0.000 0.264 33 R C 0.092 176.464 176.300 0.120 0.000 1.026 33 R CA -0.211 56.009 56.100 0.200 0.000 1.002 33 R CB 1.576 32.014 30.300 0.230 0.000 1.174 33 R HN 0.224 nan 8.270 nan 0.000 0.488 34 G N 0.893 109.758 108.800 0.110 0.000 2.447 34 G HA2 -0.239 3.501 3.960 -0.367 0.000 0.220 34 G HA3 -0.239 3.501 3.960 -0.367 0.000 0.220 34 G C 0.212 175.150 174.900 0.064 0.000 1.261 34 G CA 0.031 45.176 45.100 0.075 0.000 1.000 34 G HN 0.604 nan 8.290 nan 0.000 0.515 35 K N -0.444 119.983 120.400 0.045 0.000 1.975 35 K HA -0.153 3.947 4.320 -0.367 0.000 0.225 35 K C 1.045 177.670 176.600 0.043 0.000 1.050 35 K CA 2.371 58.681 56.287 0.038 0.000 0.992 35 K CB -0.296 32.220 32.500 0.027 0.000 0.738 35 K HN 0.386 nan 8.250 nan 0.000 0.446 36 D N 0.382 120.802 120.400 0.034 0.000 2.561 36 D HA 0.161 4.581 4.640 -0.367 0.000 0.232 36 D C -0.269 176.059 176.300 0.046 0.000 1.198 36 D CA 0.087 54.111 54.000 0.041 0.000 0.826 36 D CB 0.233 41.049 40.800 0.027 0.000 0.992 36 D HN 0.382 nan 8.370 nan 0.000 0.490 37 G N 0.238 109.074 108.800 0.060 0.000 2.432 37 G HA2 0.100 3.840 3.960 -0.367 0.000 0.239 37 G HA3 0.100 3.840 3.960 -0.367 0.000 0.239 37 G C 1.247 176.228 174.900 0.135 0.000 1.291 37 G CA -0.459 44.679 45.100 0.064 0.000 0.863 37 G HN 0.242 nan 8.290 nan 0.000 0.560 38 L N 0.900 122.169 121.223 0.077 0.000 2.083 38 L HA -0.082 4.038 4.340 -0.367 0.000 0.209 38 L C 2.321 179.556 176.870 0.608 0.000 1.083 38 L CA 1.191 56.212 54.840 0.302 0.000 0.752 38 L CB -0.162 41.918 42.059 0.034 0.000 0.899 38 L HN 0.727 nan 8.230 nan 0.000 0.433 39 W N -0.066 121.451 121.300 0.361 0.000 3.077 39 W HA -0.041 4.422 4.660 -0.328 0.000 0.245 39 W C 1.956 178.553 176.519 0.131 0.000 1.316 39 W CA -0.542 56.949 57.345 0.244 0.000 1.537 39 W CB -0.016 29.582 29.460 0.230 0.000 1.131 39 W HN 0.239 nan 8.180 nan 0.000 0.695 40 N N 0.329 119.241 118.700 0.353 0.000 2.405 40 N HA -0.027 4.493 4.740 -0.367 0.000 0.175 40 N C 1.720 177.288 175.510 0.097 0.000 1.051 40 N CA 0.758 53.918 53.050 0.183 0.000 0.899 40 N CB 0.048 38.618 38.487 0.139 0.000 1.000 40 N HN 0.150 nan 8.380 nan 0.000 0.451 41 R N -0.065 120.492 120.500 0.095 0.000 2.167 41 R HA 0.144 4.263 4.340 -0.367 0.000 0.201 41 R C -0.367 175.753 176.300 -0.301 0.000 1.024 41 R CA 0.667 56.675 56.100 -0.153 0.000 1.053 41 R CB -0.069 30.065 30.300 -0.276 0.000 0.987 41 R HN -0.011 nan 8.270 nan 0.000 0.493 42 Y N 0.578 121.016 120.300 0.230 0.000 2.360 42 Y HA 0.477 4.819 4.550 -0.348 0.000 0.337 42 Y C -0.071 175.866 175.900 0.062 0.000 1.039 42 Y CA -1.140 57.037 58.100 0.129 0.000 1.109 42 Y CB 1.298 39.849 38.460 0.152 0.000 1.201 42 Y HN -0.152 nan 8.280 nan 0.000 0.458 43 R N 4.538 125.034 120.500 -0.006 0.000 2.248 43 R HA 0.211 4.331 4.340 -0.367 0.000 0.328 43 R C -2.068 173.968 176.300 -0.440 0.000 1.067 43 R CA -1.544 54.444 56.100 -0.186 0.000 0.924 43 R CB 0.605 30.802 30.300 -0.173 0.000 1.013 43 R HN 0.385 nan 8.270 nan 0.000 0.454 44 P HA -0.130 nan 4.420 nan 0.000 0.221 44 P C -0.086 176.789 177.300 -0.708 0.000 1.145 44 P CA 1.125 63.509 63.100 -1.193 0.000 0.795 44 P CB 0.315 31.044 31.700 -1.619 0.000 0.775 45 E N -0.592 119.293 120.200 -0.525 0.000 2.418 45 E HA -0.112 4.018 4.350 -0.367 0.000 0.197 45 E C 1.399 177.819 176.600 -0.300 0.000 1.026 45 E CA 0.818 56.994 56.400 -0.373 0.000 0.862 45 E CB -0.289 29.236 29.700 -0.291 0.000 0.799 45 E HN 0.453 nan 8.360 nan 0.000 0.518 46 E N -0.849 119.162 120.200 -0.316 0.000 2.485 46 E HA 0.178 4.308 4.350 -0.367 0.000 0.213 46 E C 1.132 177.559 176.600 -0.287 0.000 0.923 46 E CA 0.090 56.340 56.400 -0.250 0.000 1.054 46 E CB 0.631 30.217 29.700 -0.189 0.000 1.077 46 E HN 0.159 nan 8.360 nan 0.000 0.509 47 L N -0.474 120.513 121.223 -0.393 0.000 2.878 47 L HA 0.376 4.496 4.340 -0.367 0.000 0.253 47 L C 1.064 177.745 176.870 -0.315 0.000 1.135 47 L CA 0.084 54.699 54.840 -0.375 0.000 0.943 47 L CB 0.939 42.569 42.059 -0.715 0.000 1.307 47 L HN -0.064 nan 8.230 nan 0.000 0.545 48 A N 1.421 123.992 122.820 -0.415 0.000 2.985 48 A HA 0.403 4.503 4.320 -0.367 0.000 0.303 48 A C -0.402 177.014 177.584 -0.279 0.000 1.048 48 A CA -0.375 51.503 52.037 -0.266 0.000 1.016 48 A CB -0.361 18.733 19.000 0.156 0.000 1.118 48 A HN 0.368 nan 8.150 nan 0.000 0.529 49 N N -0.847 117.468 118.700 -0.641 0.000 2.555 49 N HA 0.228 4.747 4.740 -0.367 0.000 0.265 49 N C -2.957 172.357 175.510 -0.327 0.000 1.135 49 N CA -1.139 51.755 53.050 -0.259 0.000 0.925 49 N CB 1.575 39.985 38.487 -0.128 0.000 1.662 49 N HN -0.113 nan 8.380 nan 0.000 0.489 50 P HA -0.197 nan 4.420 nan 0.000 0.216 50 P C 0.932 178.280 177.300 0.080 0.000 1.150 50 P CA 1.602 64.801 63.100 0.165 0.000 0.843 50 P CB 0.502 32.345 31.700 0.238 0.000 0.787 51 Q N 0.469 120.274 119.800 0.009 0.000 2.030 51 Q HA -0.091 4.029 4.340 -0.367 0.000 0.204 51 Q C 2.569 178.542 176.000 -0.045 0.000 0.986 51 Q CA 2.311 58.107 55.803 -0.013 0.000 0.843 51 Q CB -1.654 27.062 28.738 -0.036 0.000 0.904 51 Q HN 0.256 nan 8.270 nan 0.000 0.420 52 A N -0.292 122.465 122.820 -0.106 0.000 1.933 52 A HA -0.177 3.923 4.320 -0.367 0.000 0.218 52 A C 1.976 179.509 177.584 -0.085 0.000 1.175 52 A CA 1.342 53.303 52.037 -0.126 0.000 0.628 52 A CB -0.837 18.041 19.000 -0.202 0.000 0.814 52 A HN 0.417 nan 8.150 nan 0.000 0.444 53 F N 1.029 120.810 119.950 -0.280 0.000 2.134 53 F HA -0.064 4.245 4.527 -0.364 0.000 0.299 53 F C 2.489 178.261 175.800 -0.046 0.000 1.097 53 F CA 1.056 58.932 58.000 -0.207 0.000 1.264 53 F CB -0.513 38.320 39.000 -0.278 0.000 1.001 53 F HN 0.239 nan 8.300 nan 0.000 0.479 54 A N -0.037 122.754 122.820 -0.048 0.000 1.930 54 A HA -0.193 3.907 4.320 -0.367 0.000 0.217 54 A C 2.316 179.828 177.584 -0.121 0.000 1.175 54 A CA 1.704 53.679 52.037 -0.103 0.000 0.627 54 A CB -0.773 18.234 19.000 0.012 0.000 0.815 54 A HN 0.466 nan 8.150 nan 0.000 0.443 55 K N -1.144 119.202 120.400 -0.090 0.000 2.025 55 K HA -0.143 3.957 4.320 -0.367 0.000 0.207 55 K C -0.294 176.256 176.600 -0.083 0.000 1.049 55 K CA 1.609 57.852 56.287 -0.074 0.000 0.933 55 K CB 0.072 32.535 32.500 -0.062 0.000 0.714 55 K HN 0.303 nan 8.250 nan 0.000 0.438 56 D N -0.391 119.949 120.400 -0.099 0.000 2.517 56 D HA 0.143 4.563 4.640 -0.367 0.000 0.263 56 D C -2.125 174.123 176.300 -0.087 0.000 1.233 56 D CA -1.768 52.190 54.000 -0.070 0.000 0.849 56 D CB 1.532 42.316 40.800 -0.026 0.000 1.261 56 D HN 0.019 nan 8.370 nan 0.000 0.516 57 P HA -0.136 nan 4.420 nan 0.000 0.220 57 P C 1.211 178.608 177.300 0.161 0.000 1.148 57 P CA 0.717 63.640 63.100 -0.295 0.000 0.803 57 P CB 0.757 32.137 31.700 -0.533 0.000 0.782 58 E N 0.586 120.867 120.200 0.135 0.000 2.072 58 E HA -0.178 3.952 4.350 -0.367 0.000 0.191 58 E C 2.245 178.999 176.600 0.256 0.000 0.985 58 E CA 0.923 57.451 56.400 0.214 0.000 0.801 58 E CB -0.102 29.671 29.700 0.120 0.000 0.750 58 E HN 0.100 nan 8.360 nan 0.000 0.452 59 K N 0.129 120.639 120.400 0.183 0.000 2.025 59 K HA -0.112 3.988 4.320 -0.367 0.000 0.207 59 K C 2.039 178.812 176.600 0.288 0.000 1.049 59 K CA 1.280 57.680 56.287 0.189 0.000 0.933 59 K CB 0.067 32.627 32.500 0.101 0.000 0.714 59 K HN 0.000 nan 8.250 nan 0.000 0.438 60 V N -0.033 120.058 119.914 0.293 0.000 2.295 60 V HA -0.244 3.656 4.120 -0.367 0.000 0.246 60 V C 1.893 178.344 176.094 0.595 0.000 1.049 60 V CA 1.911 64.454 62.300 0.406 0.000 1.024 60 V CB -0.606 31.444 31.823 0.378 0.000 0.648 60 V HN 0.474 nan 8.190 nan 0.000 0.447 61 W N 0.556 122.155 121.300 0.499 0.000 2.363 61 W HA -0.175 4.260 4.660 -0.374 0.000 0.296 61 W C 2.665 179.413 176.519 0.381 0.000 1.212 61 W CA 1.804 59.421 57.345 0.453 0.000 1.260 61 W CB 0.020 29.688 29.460 0.347 0.000 1.131 61 W HN 0.130 nan 8.180 nan 0.000 0.530 62 K N -0.686 120.061 120.400 0.578 0.000 2.057 62 K HA -0.260 3.840 4.320 -0.367 0.000 0.207 62 K C 1.874 178.732 176.600 0.430 0.000 1.049 62 K CA 1.819 58.353 56.287 0.413 0.000 0.931 62 K CB -0.739 31.933 32.500 0.287 0.000 0.714 62 K HN 0.173 nan 8.250 nan 0.000 0.440 63 W N 0.598 122.059 121.300 0.267 0.000 2.379 63 W HA -0.171 4.321 4.660 -0.280 0.000 0.307 63 W C 1.585 178.204 176.519 0.166 0.000 1.200 63 W CA 1.545 59.004 57.345 0.191 0.000 1.297 63 W CB -0.438 29.068 29.460 0.077 0.000 1.140 63 W HN 0.085 nan 8.180 nan 0.000 0.507 64 Y N 0.131 120.648 120.300 0.361 0.000 2.293 64 Y HA -0.147 4.185 4.550 -0.363 0.000 0.291 64 Y C 2.561 178.515 175.900 0.090 0.000 1.137 64 Y CA 2.010 60.187 58.100 0.127 0.000 1.202 64 Y CB -1.181 37.351 38.460 0.120 0.000 0.990 64 Y HN 0.019 nan 8.280 nan 0.000 0.537 65 A N -0.749 122.315 122.820 0.407 0.000 1.933 65 A HA -0.238 3.862 4.320 -0.367 0.000 0.218 65 A C 1.936 179.592 177.584 0.120 0.000 1.175 65 A CA 1.545 53.759 52.037 0.295 0.000 0.628 65 A CB -1.250 17.952 19.000 0.337 0.000 0.814 65 A HN 0.721 nan 8.150 nan 0.000 0.444 66 W N 0.965 122.199 121.300 -0.110 0.000 2.379 66 W HA -0.123 4.404 4.660 -0.222 0.000 0.307 66 W C 2.074 178.377 176.519 -0.360 0.000 1.200 66 W CA 1.660 58.874 57.345 -0.219 0.000 1.297 66 W CB -0.154 29.151 29.460 -0.257 0.000 1.140 66 W HN 0.153 nan 8.180 nan 0.000 0.507 67 R N 0.060 120.158 120.500 -0.670 0.000 2.092 67 R HA -0.114 4.006 4.340 -0.367 0.000 0.231 67 R C 2.183 178.080 176.300 -0.671 0.000 1.119 67 R CA 1.884 57.438 56.100 -0.910 0.000 0.970 67 R CB -1.446 28.269 30.300 -0.975 0.000 0.864 67 R HN 0.361 nan 8.270 nan 0.000 0.440 68 M N 0.353 119.631 119.600 -0.537 0.000 2.080 68 M HA -0.173 4.087 4.480 -0.367 0.000 0.260 68 M C 2.267 177.951 176.300 -1.027 0.000 1.068 68 M CA 1.740 56.521 55.300 -0.865 0.000 1.109 68 M CB -0.342 31.906 32.600 -0.587 0.000 1.342 68 M HN 0.173 nan 8.290 nan 0.000 0.405 69 E N 0.479 120.371 120.200 -0.514 0.000 2.085 69 E HA -0.223 3.907 4.350 -0.367 0.000 0.194 69 E C 1.923 178.345 176.600 -0.296 0.000 0.994 69 E CA 1.142 57.376 56.400 -0.276 0.000 0.801 69 E CB 0.189 29.833 29.700 -0.093 0.000 0.743 69 E HN 0.247 nan 8.360 nan 0.000 0.453 70 K N 0.261 120.397 120.400 -0.440 0.000 2.032 70 K HA -0.126 3.974 4.320 -0.367 0.000 0.209 70 K C 2.225 178.637 176.600 -0.314 0.000 1.048 70 K CA 1.092 57.131 56.287 -0.414 0.000 0.927 70 K CB -0.609 31.501 32.500 -0.649 0.000 0.712 70 K HN 0.141 nan 8.250 nan 0.000 0.441 71 V N 0.918 120.603 119.914 -0.382 0.000 2.307 71 V HA -0.172 3.728 4.120 -0.367 0.000 0.245 71 V C 2.201 178.291 176.094 -0.007 0.000 1.045 71 V CA 1.499 63.661 62.300 -0.229 0.000 1.024 71 V CB -0.569 31.100 31.823 -0.257 0.000 0.651 71 V HN 0.193 nan 8.190 nan 0.000 0.449 72 F N 0.526 120.415 119.950 -0.102 0.000 2.269 72 F HA -0.163 4.191 4.527 -0.289 0.000 0.301 72 F C 2.121 177.881 175.800 -0.068 0.000 1.082 72 F CA 1.393 59.350 58.000 -0.071 0.000 1.360 72 F CB -0.365 38.608 39.000 -0.045 0.000 1.041 72 F HN 0.298 nan 8.300 nan 0.000 0.512 73 N N -0.083 118.673 118.700 0.093 0.000 2.412 73 N HA 0.138 4.658 4.740 -0.367 0.000 0.184 73 N C 0.474 175.979 175.510 -0.009 0.000 1.101 73 N CA -0.318 52.751 53.050 0.031 0.000 0.881 73 N CB 0.215 38.704 38.487 0.003 0.000 0.969 73 N HN 0.043 nan 8.380 nan 0.000 0.459 74 A N 0.570 123.372 122.820 -0.031 0.000 2.287 74 A HA 0.335 4.435 4.320 -0.367 0.000 0.273 74 A C -0.060 177.500 177.584 -0.041 0.000 1.091 74 A CA -0.180 51.827 52.037 -0.050 0.000 0.817 74 A CB 0.625 19.575 19.000 -0.084 0.000 1.069 74 A HN 0.004 nan 8.150 nan 0.000 0.492 75 Q N -0.183 119.593 119.800 -0.041 0.000 2.348 75 Q HA 0.482 4.602 4.340 -0.367 0.000 0.271 75 Q C -2.628 173.342 176.000 -0.051 0.000 1.067 75 Q CA -2.070 53.709 55.803 -0.041 0.000 0.839 75 Q CB 1.062 29.789 28.738 -0.019 0.000 1.354 75 Q HN 0.417 nan 8.270 nan 0.000 0.447 76 P HA 0.027 nan 4.420 nan 0.000 0.269 76 P C -0.533 176.844 177.300 0.127 0.000 1.215 76 P CA -0.073 62.979 63.100 -0.080 0.000 0.780 76 P CB 0.545 32.183 31.700 -0.104 0.000 0.898 77 N N 0.231 119.152 118.700 0.368 0.000 2.671 77 N HA 0.254 4.774 4.740 -0.367 0.000 0.303 77 N C 0.551 176.120 175.510 0.099 0.000 1.277 77 N CA -0.650 52.494 53.050 0.157 0.000 0.933 77 N CB 0.486 39.026 38.487 0.088 0.000 1.190 77 N HN 0.073 nan 8.380 nan 0.000 0.600 78 K N -1.005 119.408 120.400 0.020 0.000 2.211 78 K HA -0.112 3.988 4.320 -0.367 0.000 0.204 78 K C 1.689 178.265 176.600 -0.040 0.000 1.047 78 K CA 1.495 57.774 56.287 -0.012 0.000 0.935 78 K CB -0.411 32.066 32.500 -0.039 0.000 0.728 78 K HN 0.597 nan 8.250 nan 0.000 0.452 79 A N 0.982 123.757 122.820 -0.075 0.000 1.873 79 A HA -0.163 3.937 4.320 -0.367 0.000 0.215 79 A C 1.683 179.300 177.584 0.054 0.000 1.186 79 A CA 1.339 53.316 52.037 -0.101 0.000 0.616 79 A CB -0.690 18.237 19.000 -0.122 0.000 0.823 79 A HN 0.323 nan 8.150 nan 0.000 0.442 80 H N -1.430 117.734 119.070 0.157 0.000 2.353 80 H HA -0.137 4.196 4.556 -0.371 0.000 0.300 80 H C 2.345 177.784 175.328 0.185 0.000 1.090 80 H CA 1.777 57.949 56.048 0.207 0.000 1.327 80 H CB -0.000 29.781 29.762 0.033 0.000 1.383 80 H HN 0.449 nan 8.280 nan 0.000 0.508 81 Q N 0.469 120.389 119.800 0.200 0.000 2.084 81 Q HA -0.068 4.052 4.340 -0.367 0.000 0.202 81 Q C 2.421 178.456 176.000 0.059 0.000 0.978 81 Q CA 1.406 57.274 55.803 0.108 0.000 0.844 81 Q CB -0.323 28.447 28.738 0.054 0.000 0.898 81 Q HN 0.516 nan 8.270 nan 0.000 0.426 82 A N -0.952 121.861 122.820 -0.012 0.000 1.902 82 A HA -0.137 3.963 4.320 -0.367 0.000 0.217 82 A C 1.905 179.414 177.584 -0.126 0.000 1.181 82 A CA 1.210 53.171 52.037 -0.127 0.000 0.623 82 A CB -0.847 17.994 19.000 -0.266 0.000 0.818 82 A HN 0.444 nan 8.150 nan 0.000 0.443 83 F N 0.074 120.039 119.950 0.024 0.000 2.146 83 F HA -0.096 4.210 4.527 -0.367 0.000 0.298 83 F C 2.792 178.598 175.800 0.010 0.000 1.096 83 F CA 0.957 58.967 58.000 0.016 0.000 1.275 83 F CB -0.178 38.854 39.000 0.053 0.000 1.008 83 F HN 0.273 nan 8.300 nan 0.000 0.480 84 A N -0.255 122.699 122.820 0.223 0.000 1.933 84 A HA -0.239 3.861 4.320 -0.367 0.000 0.218 84 A C 1.982 179.605 177.584 0.064 0.000 1.175 84 A CA 1.947 54.060 52.037 0.127 0.000 0.628 84 A CB -0.683 18.387 19.000 0.117 0.000 0.814 84 A HN 0.356 nan 8.150 nan 0.000 0.444 85 E N -0.323 119.902 120.200 0.041 0.000 2.106 85 E HA -0.133 3.997 4.350 -0.367 0.000 0.192 85 E C 1.712 178.308 176.600 -0.006 0.000 0.984 85 E CA 1.032 57.436 56.400 0.006 0.000 0.806 85 E CB -0.393 29.297 29.700 -0.016 0.000 0.750 85 E HN 0.370 nan 8.360 nan 0.000 0.458 86 L N 1.045 122.262 121.223 -0.011 0.000 2.191 86 L HA -0.074 4.046 4.340 -0.367 0.000 0.212 86 L C 2.141 179.006 176.870 -0.007 0.000 1.103 86 L CA 1.990 56.817 54.840 -0.021 0.000 0.769 86 L CB -0.409 41.630 42.059 -0.033 0.000 0.908 86 L HN 0.309 nan 8.230 nan 0.000 0.438 87 E N -0.858 119.350 120.200 0.012 0.000 2.122 87 E HA -0.218 3.911 4.350 -0.367 0.000 0.190 87 E C 2.363 178.958 176.600 -0.010 0.000 0.977 87 E CA 0.370 56.768 56.400 -0.004 0.000 0.820 87 E CB -0.099 29.605 29.700 0.006 0.000 0.770 87 E HN 0.435 nan 8.360 nan 0.000 0.462 88 R N 0.481 120.981 120.500 -0.000 0.000 2.096 88 R HA -0.078 4.042 4.340 -0.367 0.000 0.235 88 R C 2.236 178.531 176.300 -0.009 0.000 1.127 88 R CA 1.002 57.101 56.100 -0.003 0.000 0.968 88 R CB -0.149 30.152 30.300 0.002 0.000 0.861 88 R HN 0.262 nan 8.270 nan 0.000 0.440 89 L N -0.457 120.758 121.223 -0.013 0.000 2.551 89 L HA 0.070 4.190 4.340 -0.367 0.000 0.228 89 L C 1.353 178.211 176.870 -0.019 0.000 1.153 89 L CA 0.766 55.597 54.840 -0.016 0.000 0.851 89 L CB -0.008 42.039 42.059 -0.020 0.000 0.959 89 L HN 0.619 nan 8.230 nan 0.000 0.451 90 G N -0.910 107.875 108.800 -0.024 0.000 2.176 90 G HA2 -0.275 3.465 3.960 -0.367 0.000 0.253 90 G HA3 -0.275 3.465 3.960 -0.367 0.000 0.253 90 G C 0.715 175.586 174.900 -0.048 0.000 0.979 90 G CA 0.405 45.486 45.100 -0.032 0.000 0.641 90 G HN 0.144 nan 8.290 nan 0.000 0.530 91 V N 0.051 119.936 119.914 -0.047 0.000 2.331 91 V HA 0.260 4.160 4.120 -0.367 0.000 0.242 91 V C 1.539 177.579 176.094 -0.091 0.000 1.034 91 V CA 1.447 63.712 62.300 -0.058 0.000 1.027 91 V CB -0.275 31.523 31.823 -0.043 0.000 0.667 91 V HN 0.425 nan 8.190 nan 0.000 0.457 92 L N 1.602 122.782 121.223 -0.072 0.000 2.369 92 L HA 0.249 4.369 4.340 -0.367 0.000 0.279 92 L C 1.126 177.905 176.870 -0.151 0.000 1.108 92 L CA 0.351 55.139 54.840 -0.087 0.000 0.852 92 L CB 0.441 42.497 42.059 -0.005 0.000 1.169 92 L HN 0.002 nan 8.230 nan 0.000 0.452 93 K N 3.653 123.882 120.400 -0.285 0.000 2.166 93 K HA 0.158 4.258 4.320 -0.367 0.000 0.201 93 K C 0.160 176.628 176.600 -0.220 0.000 1.052 93 K CA 0.553 56.619 56.287 -0.368 0.000 0.969 93 K CB -0.208 31.718 32.500 -0.957 0.000 0.761 93 K HN 0.614 nan 8.250 nan 0.000 0.459 94 C N 0.503 119.693 119.300 -0.185 0.000 2.985 94 C HA 0.581 4.821 4.460 -0.367 0.000 0.332 94 C C -1.666 173.243 174.990 -0.136 0.000 1.164 94 C CA -1.108 57.843 59.018 -0.111 0.000 1.347 94 C CB 0.641 28.356 27.740 -0.042 0.000 1.764 94 C HN 0.397 nan 8.230 nan 0.000 0.489 95 L N 6.371 127.487 121.223 -0.179 0.000 2.319 95 L HA 0.708 4.828 4.340 -0.367 0.000 0.281 95 L C -0.860 175.829 176.870 -0.301 0.000 1.005 95 L CA -0.455 54.208 54.840 -0.294 0.000 0.828 95 L CB 0.911 42.707 42.059 -0.437 0.000 1.227 95 L HN 0.687 nan 8.230 nan 0.000 0.415 96 I N 4.174 124.582 120.570 -0.270 0.000 2.336 96 I HA 0.373 4.323 4.170 -0.367 0.000 0.292 96 I C 0.131 176.069 176.117 -0.298 0.000 0.991 96 I CA -0.149 61.008 61.300 -0.239 0.000 1.227 96 I CB 1.826 39.735 38.000 -0.153 0.000 1.366 96 I HN 0.504 nan 8.210 nan 0.000 0.466 97 T N 3.931 118.285 114.554 -0.334 0.000 2.907 97 T HA 0.307 4.437 4.350 -0.367 0.000 0.292 97 T C 0.232 174.755 174.700 -0.296 0.000 1.043 97 T CA -0.372 61.551 62.100 -0.295 0.000 1.003 97 T CB 1.760 70.465 68.868 -0.272 0.000 1.084 97 T HN 0.667 nan 8.240 nan 0.000 0.483 98 Q N 1.354 121.003 119.800 -0.251 0.000 2.356 98 Q HA 0.216 4.336 4.340 -0.367 0.000 0.205 98 Q C -0.028 175.919 176.000 -0.088 0.000 0.901 98 Q CA -0.192 55.359 55.803 -0.420 0.000 0.938 98 Q CB 0.325 28.849 28.738 -0.356 0.000 1.081 98 Q HN 0.462 nan 8.270 nan 0.000 0.517 99 N N 0.646 119.358 118.700 0.020 0.000 2.518 99 N HA -0.012 4.507 4.740 -0.367 0.000 0.266 99 N C 0.672 176.330 175.510 0.248 0.000 1.196 99 N CA 0.047 53.188 53.050 0.152 0.000 0.947 99 N CB 1.461 40.024 38.487 0.126 0.000 1.098 99 N HN -0.025 nan 8.380 nan 0.000 0.450 100 V N -2.326 117.731 119.914 0.238 0.000 3.647 100 V HA 0.118 4.018 4.120 -0.367 0.000 0.279 100 V C 0.322 176.498 176.094 0.137 0.000 1.314 100 V CA -0.185 62.239 62.300 0.205 0.000 1.125 100 V CB -1.074 30.857 31.823 0.180 0.000 0.907 100 V HN 0.588 nan 8.190 nan 0.000 0.434 101 D N 1.066 121.547 120.400 0.135 0.000 2.411 101 D HA 0.226 4.645 4.640 -0.367 0.000 0.251 101 D C 0.280 176.659 176.300 0.133 0.000 1.201 101 D CA 0.090 54.136 54.000 0.078 0.000 0.996 101 D CB 0.490 41.288 40.800 -0.004 0.000 1.101 101 D HN 0.309 nan 8.370 nan 0.000 0.504 102 D N -0.243 120.201 120.400 0.073 0.000 2.593 102 D HA 0.035 4.455 4.640 -0.367 0.000 0.241 102 D C 1.173 177.457 176.300 -0.026 0.000 1.257 102 D CA -0.273 53.766 54.000 0.064 0.000 0.828 102 D CB -0.445 40.371 40.800 0.026 0.000 1.049 102 D HN 0.399 nan 8.370 nan 0.000 0.490 103 L N -0.356 120.768 121.223 -0.165 0.000 2.141 103 L HA -0.073 4.047 4.340 -0.367 0.000 0.209 103 L C 2.128 178.743 176.870 -0.425 0.000 1.094 103 L CA 1.004 55.569 54.840 -0.458 0.000 0.763 103 L CB -0.529 40.968 42.059 -0.936 0.000 0.908 103 L HN 0.150 nan 8.230 nan 0.000 0.437 104 H N -0.275 118.716 119.070 -0.132 0.000 2.353 104 H HA -0.161 4.182 4.556 -0.355 0.000 0.300 104 H C 2.243 177.577 175.328 0.010 0.000 1.090 104 H CA 1.376 57.443 56.048 0.032 0.000 1.327 104 H CB 0.272 30.052 29.762 0.030 0.000 1.383 104 H HN 0.233 nan 8.280 nan 0.000 0.508 105 E N 0.450 120.733 120.200 0.139 0.000 2.051 105 E HA -0.103 4.027 4.350 -0.367 0.000 0.192 105 E C 2.041 178.660 176.600 0.031 0.000 0.991 105 E CA 0.820 57.268 56.400 0.080 0.000 0.799 105 E CB 0.023 29.766 29.700 0.072 0.000 0.748 105 E HN 0.297 nan 8.360 nan 0.000 0.449 106 R N -0.142 120.353 120.500 -0.009 0.000 2.285 106 R HA 0.049 4.169 4.340 -0.367 0.000 0.213 106 R C 1.721 178.013 176.300 -0.013 0.000 1.068 106 R CA 0.828 56.911 56.100 -0.027 0.000 1.004 106 R CB -0.023 30.242 30.300 -0.058 0.000 0.873 106 R HN 0.115 nan 8.270 nan 0.000 0.467 107 A N -0.522 122.304 122.820 0.010 0.000 2.195 107 A HA 0.237 4.337 4.320 -0.367 0.000 0.210 107 A C 1.414 179.035 177.584 0.062 0.000 1.165 107 A CA 0.929 52.996 52.037 0.050 0.000 0.806 107 A CB 0.388 19.462 19.000 0.122 0.000 0.847 107 A HN 0.398 nan 8.150 nan 0.000 0.482 108 G N -1.520 107.313 108.800 0.056 0.000 2.205 108 G HA2 -0.151 3.588 3.960 -0.367 0.000 0.180 108 G HA3 -0.151 3.588 3.960 -0.367 0.000 0.180 108 G C 0.292 175.224 174.900 0.052 0.000 1.004 108 G CA 0.108 45.236 45.100 0.046 0.000 0.670 108 G HN 0.490 nan 8.290 nan 0.000 0.496 109 S N 0.258 116.004 115.700 0.077 0.000 2.549 109 S HA 0.396 4.646 4.470 -0.367 0.000 0.286 109 S C 1.441 176.059 174.600 0.029 0.000 1.314 109 S CA 0.306 58.539 58.200 0.055 0.000 1.062 109 S CB 1.330 64.566 63.200 0.059 0.000 0.865 109 S HN 0.504 nan 8.310 nan 0.000 0.498 110 R N 1.779 122.284 120.500 0.009 0.000 2.140 110 R HA 0.143 4.263 4.340 -0.367 0.000 0.200 110 R C 0.182 176.479 176.300 -0.005 0.000 1.069 110 R CA 0.029 56.132 56.100 0.005 0.000 1.088 110 R CB -0.087 30.215 30.300 0.003 0.000 1.012 110 R HN 0.432 nan 8.270 nan 0.000 0.500 111 N N 1.556 120.242 118.700 -0.024 0.000 2.767 111 N HA 0.140 4.660 4.740 -0.367 0.000 0.238 111 N C -1.550 173.921 175.510 -0.065 0.000 1.083 111 N CA -0.031 53.000 53.050 -0.032 0.000 0.964 111 N CB 0.712 39.180 38.487 -0.032 0.000 1.252 111 N HN -0.152 nan 8.380 nan 0.000 0.512 112 V N 4.012 123.894 119.914 -0.055 0.000 2.555 112 V HA 0.496 4.396 4.120 -0.367 0.000 0.302 112 V C 0.232 176.280 176.094 -0.077 0.000 1.038 112 V CA -0.782 61.451 62.300 -0.111 0.000 0.887 112 V CB 1.685 33.452 31.823 -0.093 0.000 0.991 112 V HN 0.371 nan 8.190 nan 0.000 0.434 113 I N 3.677 124.159 120.570 -0.147 0.000 2.362 113 I HA 0.382 4.332 4.170 -0.367 0.000 0.289 113 I C -0.664 175.347 176.117 -0.176 0.000 0.994 113 I CA -0.537 60.707 61.300 -0.092 0.000 1.158 113 I CB 1.290 39.242 38.000 -0.079 0.000 1.315 113 I HN 0.640 nan 8.210 nan 0.000 0.451 114 H N 6.538 125.574 119.070 -0.056 0.000 2.818 114 H HA 0.274 4.603 4.556 -0.378 0.000 0.269 114 H C 0.952 176.243 175.328 -0.061 0.000 1.277 114 H CA -0.205 55.809 56.048 -0.057 0.000 1.290 114 H CB 0.809 30.553 29.762 -0.029 0.000 1.479 114 H HN 0.573 nan 8.280 nan 0.000 0.507 115 L N 1.213 122.394 121.223 -0.071 0.000 2.079 115 L HA -0.216 3.904 4.340 -0.367 0.000 0.210 115 L C 0.911 177.857 176.870 0.127 0.000 1.081 115 L CA 1.574 56.385 54.840 -0.048 0.000 0.752 115 L CB -0.196 41.735 42.059 -0.213 0.000 0.896 115 L HN 0.755 nan 8.230 nan 0.000 0.433 116 H N -1.086 117.985 119.070 0.002 0.000 2.487 116 H HA 0.338 4.670 4.556 -0.374 0.000 0.290 116 H C 1.030 176.334 175.328 -0.040 0.000 1.081 116 H CA -0.145 55.881 56.048 -0.036 0.000 1.116 116 H CB 0.346 30.084 29.762 -0.041 0.000 1.560 116 H HN 0.400 nan 8.280 nan 0.000 0.548 117 G N 0.927 109.785 108.800 0.096 0.000 2.615 117 G HA2 -0.204 3.536 3.960 -0.367 0.000 0.218 117 G HA3 -0.204 3.536 3.960 -0.367 0.000 0.218 117 G C -0.632 174.253 174.900 -0.025 0.000 1.339 117 G CA -0.235 44.860 45.100 -0.009 0.000 0.884 117 G HN 0.412 nan 8.290 nan 0.000 0.559 118 S N -1.772 113.856 115.700 -0.120 0.000 2.533 118 S HA 0.585 4.835 4.470 -0.367 0.000 0.271 118 S C 0.979 175.537 174.600 -0.070 0.000 1.143 118 S CA 0.115 58.221 58.200 -0.156 0.000 0.891 118 S CB 1.444 64.431 63.200 -0.355 0.000 1.105 118 S HN 1.135 nan 8.310 nan 0.000 0.468 119 L N 3.303 124.536 121.223 0.017 0.000 2.362 119 L HA 0.082 4.202 4.340 -0.367 0.000 0.219 119 L C 2.393 179.384 176.870 0.202 0.000 1.134 119 L CA 0.441 55.334 54.840 0.088 0.000 0.807 119 L CB -0.196 41.901 42.059 0.062 0.000 0.927 119 L HN 0.581 nan 8.230 nan 0.000 0.447 120 R N -0.359 120.227 120.500 0.143 0.000 2.236 120 R HA 0.093 4.213 4.340 -0.367 0.000 0.208 120 R C 0.240 176.542 176.300 0.003 0.000 1.036 120 R CA 0.333 56.493 56.100 0.101 0.000 1.001 120 R CB -0.176 30.102 30.300 -0.037 0.000 0.896 120 R HN 0.124 nan 8.270 nan 0.000 0.464 121 V N 2.117 121.996 119.914 -0.058 0.000 2.481 121 V HA 0.283 4.183 4.120 -0.367 0.000 0.286 121 V C 0.177 176.157 176.094 -0.190 0.000 1.042 121 V CA -0.875 61.340 62.300 -0.142 0.000 0.928 121 V CB 1.770 33.500 31.823 -0.156 0.000 0.986 121 V HN -0.031 nan 8.190 nan 0.000 0.462 122 V N 3.302 123.005 119.914 -0.352 0.000 2.709 122 V HA 0.896 4.796 4.120 -0.367 0.000 0.308 122 V C -0.616 175.209 176.094 -0.448 0.000 1.062 122 V CA -0.863 61.221 62.300 -0.361 0.000 0.901 122 V CB 1.768 33.342 31.823 -0.415 0.000 1.003 122 V HN 1.058 nan 8.190 nan 0.000 0.425 123 R N 2.633 122.998 120.500 -0.225 0.000 2.799 123 R HA 0.775 4.895 4.340 -0.367 0.000 0.270 123 R C -0.897 175.397 176.300 -0.009 0.000 1.010 123 R CA -0.554 55.468 56.100 -0.129 0.000 0.916 123 R CB 1.365 31.588 30.300 -0.128 0.000 1.228 123 R HN 0.789 nan 8.270 nan 0.000 0.469 124 C N 1.607 120.935 119.300 0.048 0.000 2.604 124 C HA 0.260 4.500 4.460 -0.367 0.000 0.396 124 C C 1.968 177.003 174.990 0.075 0.000 1.282 124 C CA 0.445 59.521 59.018 0.098 0.000 2.292 124 C CB 0.671 28.475 27.740 0.106 0.000 2.633 124 C HN 0.950 nan 8.230 nan 0.000 0.620 125 T N 0.868 115.495 114.554 0.123 0.000 3.081 125 T HA 0.081 4.210 4.350 -0.367 0.000 0.250 125 T C 1.148 175.905 174.700 0.095 0.000 1.100 125 T CA 0.958 63.131 62.100 0.122 0.000 1.038 125 T CB 0.046 69.046 68.868 0.220 0.000 0.962 125 T HN 0.640 nan 8.240 nan 0.000 0.516 126 S N 0.428 116.179 115.700 0.085 0.000 2.979 126 S HA 0.291 4.541 4.470 -0.367 0.000 0.243 126 S C 1.349 175.980 174.600 0.052 0.000 1.036 126 S CA 0.107 58.347 58.200 0.067 0.000 0.846 126 S CB -0.080 63.162 63.200 0.070 0.000 0.806 126 S HN 0.869 nan 8.310 nan 0.000 0.568 127 C N 1.665 120.998 119.300 0.056 0.000 2.464 127 C HA 0.643 4.883 4.460 -0.367 0.000 0.398 127 C C 1.226 176.241 174.990 0.042 0.000 1.451 127 C CA -0.582 58.464 59.018 0.046 0.000 1.986 127 C CB -0.003 27.767 27.740 0.049 0.000 2.004 127 C HN 0.483 nan 8.230 nan 0.000 0.530 128 N N 0.856 119.578 118.700 0.037 0.000 2.383 128 N HA 0.008 4.528 4.740 -0.367 0.000 0.192 128 N C 0.233 175.770 175.510 0.045 0.000 1.141 128 N CA 0.007 53.075 53.050 0.030 0.000 0.851 128 N CB -0.441 38.059 38.487 0.022 0.000 0.976 128 N HN 0.739 nan 8.380 nan 0.000 0.465 129 N N 0.646 119.388 118.700 0.070 0.000 2.492 129 N HA -0.017 4.503 4.740 -0.367 0.000 0.262 129 N C -1.009 174.578 175.510 0.129 0.000 1.202 129 N CA 0.508 53.625 53.050 0.112 0.000 0.926 129 N CB 0.559 39.131 38.487 0.141 0.000 1.078 129 N HN 0.301 nan 8.380 nan 0.000 0.454 130 S N 2.175 117.971 115.700 0.160 0.000 2.570 130 S HA 0.830 5.079 4.470 -0.367 0.000 0.270 130 S C -0.950 173.785 174.600 0.226 0.000 1.149 130 S CA -0.815 57.430 58.200 0.075 0.000 0.837 130 S CB 1.349 64.536 63.200 -0.022 0.000 1.124 130 S HN 0.559 nan 8.310 nan 0.000 0.465 131 F N -1.563 118.391 119.950 0.007 0.000 2.858 131 F HA 0.743 5.052 4.527 -0.362 0.000 0.319 131 F C -1.265 174.538 175.800 0.004 0.000 1.166 131 F CA -1.085 56.916 58.000 0.002 0.000 0.899 131 F CB 0.558 39.562 39.000 0.006 0.000 1.332 131 F HN 0.636 nan 8.300 nan 0.000 0.461 132 E N 1.076 121.394 120.200 0.197 0.000 2.222 132 E HA 0.653 4.783 4.350 -0.367 0.000 0.267 132 E C -1.143 175.559 176.600 0.171 0.000 0.963 132 E CA -1.369 55.074 56.400 0.072 0.000 0.837 132 E CB 2.846 32.555 29.700 0.015 0.000 1.183 132 E HN 0.648 nan 8.360 nan 0.000 0.403 133 V N -0.859 119.097 119.914 0.070 0.000 2.715 133 V HA 0.354 4.254 4.120 -0.367 0.000 0.310 133 V C 0.428 176.451 176.094 -0.118 0.000 1.054 133 V CA -0.684 61.665 62.300 0.081 0.000 0.928 133 V CB 1.910 33.837 31.823 0.174 0.000 1.007 133 V HN 0.602 nan 8.190 nan 0.000 0.437 134 E N 1.970 122.110 120.200 -0.099 0.000 2.250 134 E HA 0.149 4.278 4.350 -0.367 0.000 0.192 134 E C 0.833 177.281 176.600 -0.253 0.000 0.986 134 E CA 1.187 57.462 56.400 -0.207 0.000 0.849 134 E CB 0.507 30.150 29.700 -0.095 0.000 0.797 134 E HN 0.980 nan 8.360 nan 0.000 0.482 135 S N -0.953 114.735 115.700 -0.021 0.000 2.638 135 S HA 0.719 4.968 4.470 -0.367 0.000 0.274 135 S C -0.542 174.280 174.600 0.370 0.000 1.157 135 S CA -0.725 57.605 58.200 0.216 0.000 0.826 135 S CB 1.952 65.236 63.200 0.140 0.000 1.139 135 S HN 0.091 nan 8.310 nan 0.000 0.474 136 A N 2.239 125.300 122.820 0.403 0.000 2.440 136 A HA 0.669 4.769 4.320 -0.367 0.000 0.251 136 A C -1.744 175.943 177.584 0.172 0.000 1.089 136 A CA -1.052 51.146 52.037 0.268 0.000 0.779 136 A CB -0.859 18.221 19.000 0.134 0.000 1.022 136 A HN 0.744 nan 8.150 nan 0.000 0.492 137 P HA 0.301 nan 4.420 nan 0.000 0.276 137 P C -0.923 176.408 177.300 0.052 0.000 1.252 137 P CA -0.349 62.782 63.100 0.051 0.000 0.802 137 P CB 0.753 32.418 31.700 -0.059 0.000 1.035 138 K N 0.998 121.412 120.400 0.023 0.000 2.159 138 K HA 0.534 4.634 4.320 -0.367 0.000 0.266 138 K C -0.516 176.091 176.600 0.013 0.000 0.975 138 K CA -0.681 55.629 56.287 0.038 0.000 0.865 138 K CB 0.827 33.348 32.500 0.034 0.000 1.087 138 K HN 0.327 nan 8.250 nan 0.000 0.446 139 I N 4.046 124.648 120.570 0.052 0.000 2.498 139 I HA 0.303 4.253 4.170 -0.367 0.000 0.290 139 I C -2.229 173.930 176.117 0.070 0.000 1.032 139 I CA -2.189 59.142 61.300 0.052 0.000 1.073 139 I CB 1.325 39.402 38.000 0.128 0.000 1.251 139 I HN 0.440 nan 8.210 nan 0.000 0.426 140 P HA 0.362 nan 4.420 nan 0.000 0.275 140 P C -2.555 174.745 177.300 0.001 0.000 1.266 140 P CA -0.916 62.198 63.100 0.023 0.000 0.793 140 P CB -0.234 31.482 31.700 0.027 0.000 1.074 141 P HA 0.194 nan 4.420 nan 0.000 0.278 141 P C -0.599 176.662 177.300 -0.065 0.000 1.266 141 P CA -0.336 62.750 63.100 -0.023 0.000 0.807 141 P CB 0.669 32.357 31.700 -0.020 0.000 1.094 142 L N 1.781 122.974 121.223 -0.050 0.000 2.455 142 L HA 0.150 4.269 4.340 -0.367 0.000 0.272 142 L C -1.853 174.924 176.870 -0.155 0.000 1.174 142 L CA -1.608 53.174 54.840 -0.096 0.000 0.869 142 L CB -0.461 41.606 42.059 0.013 0.000 1.130 142 L HN 0.226 nan 8.230 nan 0.000 0.474 143 P HA 0.070 nan 4.420 nan 0.000 0.262 143 P C -1.050 176.231 177.300 -0.032 0.000 1.199 143 P CA 0.276 63.217 63.100 -0.264 0.000 0.763 143 P CB 0.404 31.752 31.700 -0.588 0.000 0.790 144 K N 2.212 122.623 120.400 0.018 0.000 2.259 144 K HA 0.377 4.477 4.320 -0.367 0.000 0.252 144 K C -0.426 176.234 176.600 0.099 0.000 0.936 144 K CA -0.829 55.500 56.287 0.070 0.000 0.810 144 K CB 1.728 34.254 32.500 0.044 0.000 1.143 144 K HN 0.405 nan 8.250 nan 0.000 0.427 145 C N 2.850 122.224 119.300 0.123 0.000 2.634 145 C HA 0.009 4.248 4.460 -0.367 0.000 0.418 145 C C 1.159 176.196 174.990 0.078 0.000 1.373 145 C CA -0.002 59.095 59.018 0.132 0.000 1.756 145 C CB -1.052 26.767 27.740 0.130 0.000 2.589 145 C HN 0.971 nan 8.230 nan 0.000 0.602 146 D N 3.113 123.546 120.400 0.055 0.000 2.349 146 D HA -0.001 4.418 4.640 -0.367 0.000 0.224 146 D C 1.356 177.663 176.300 0.013 0.000 1.029 146 D CA 0.665 54.670 54.000 0.009 0.000 0.879 146 D CB 0.168 40.941 40.800 -0.045 0.000 0.906 146 D HN 0.482 nan 8.370 nan 0.000 0.528 147 K N -0.161 120.261 120.400 0.036 0.000 2.262 147 K HA 0.160 4.260 4.320 -0.367 0.000 0.200 147 K C 1.654 178.274 176.600 0.034 0.000 1.058 147 K CA 0.999 57.305 56.287 0.032 0.000 0.974 147 K CB 0.254 32.780 32.500 0.045 0.000 0.910 147 K HN 0.474 nan 8.250 nan 0.000 0.484 148 C N -2.415 116.912 119.300 0.045 0.000 3.724 148 C HA 0.555 4.795 4.460 -0.367 0.000 0.327 148 C C 1.412 176.428 174.990 0.044 0.000 1.490 148 C CA 0.140 59.183 59.018 0.042 0.000 1.825 148 C CB 0.254 28.022 27.740 0.046 0.000 2.613 148 C HN 0.536 nan 8.230 nan 0.000 0.692 149 G N 2.177 111.007 108.800 0.050 0.000 2.179 149 G HA2 -0.208 3.532 3.960 -0.367 0.000 0.260 149 G HA3 -0.208 3.532 3.960 -0.367 0.000 0.260 149 G C 0.150 175.088 174.900 0.062 0.000 0.977 149 G CA 0.685 45.815 45.100 0.049 0.000 0.641 149 G HN 1.325 nan 8.290 nan 0.000 0.533 150 S N -0.282 115.464 115.700 0.077 0.000 2.624 150 S HA 0.693 4.943 4.470 -0.367 0.000 0.263 150 S C 0.469 175.146 174.600 0.127 0.000 1.287 150 S CA -0.337 57.919 58.200 0.093 0.000 0.990 150 S CB 1.965 65.221 63.200 0.094 0.000 0.950 150 S HN 1.397 nan 8.310 nan 0.000 0.561 151 L N 1.174 122.490 121.223 0.155 0.000 2.490 151 L HA 0.345 4.465 4.340 -0.367 0.000 0.274 151 L C -0.503 176.556 176.870 0.316 0.000 1.201 151 L CA 0.291 55.270 54.840 0.232 0.000 0.869 151 L CB -0.413 41.793 42.059 0.245 0.000 1.123 151 L HN 0.683 nan 8.230 nan 0.000 0.484 152 L N 5.460 126.912 121.223 0.381 0.000 2.387 152 L HA 0.678 4.798 4.340 -0.367 0.000 0.266 152 L C 0.036 177.316 176.870 0.684 0.000 1.059 152 L CA -0.824 54.258 54.840 0.405 0.000 0.801 152 L CB 1.220 43.475 42.059 0.327 0.000 1.223 152 L HN 0.766 nan 8.230 nan 0.000 0.456 153 R N 0.120 120.850 120.500 0.383 0.000 2.739 153 R HA 0.610 4.729 4.340 -0.367 0.000 0.271 153 R C -3.007 173.090 176.300 -0.338 0.000 1.010 153 R CA -2.053 54.007 56.100 -0.068 0.000 0.897 153 R CB 0.889 30.888 30.300 -0.502 0.000 1.236 153 R HN 0.138 nan 8.270 nan 0.000 0.466 154 P HA 0.083 nan 4.420 nan 0.000 0.268 154 P C 0.147 177.071 177.300 -0.627 0.000 1.205 154 P CA -0.008 62.685 63.100 -0.678 0.000 0.771 154 P CB 0.749 31.868 31.700 -0.967 0.000 0.858 155 G N 2.307 110.868 108.800 -0.398 0.000 3.471 155 G HA2 0.338 4.078 3.960 -0.367 0.000 0.254 155 G HA3 0.338 4.078 3.960 -0.367 0.000 0.254 155 G C 0.071 174.752 174.900 -0.365 0.000 1.199 155 G CA -0.139 44.744 45.100 -0.363 0.000 1.683 155 G HN 0.461 nan 8.290 nan 0.000 0.625 156 V N -2.667 116.921 119.914 -0.543 0.000 2.919 156 V HA 0.728 4.628 4.120 -0.367 0.000 0.316 156 V C -0.111 175.600 176.094 -0.637 0.000 1.077 156 V CA -1.237 60.800 62.300 -0.438 0.000 0.977 156 V CB 2.037 33.693 31.823 -0.278 0.000 1.039 156 V HN -0.089 nan 8.190 nan 0.000 0.441 157 V N 2.975 122.658 119.914 -0.384 0.000 2.432 157 V HA 0.333 4.233 4.120 -0.367 0.000 0.275 157 V C -0.230 175.680 176.094 -0.306 0.000 1.043 157 V CA -0.261 61.819 62.300 -0.367 0.000 0.925 157 V CB 0.758 32.440 31.823 -0.235 0.000 0.985 157 V HN 0.851 nan 8.190 nan 0.000 0.466 158 W N 2.696 123.877 121.300 -0.198 0.000 2.390 158 W HA 0.553 4.984 4.660 -0.382 0.000 0.362 158 W C 0.095 176.490 176.519 -0.206 0.000 1.206 158 W CA -1.950 55.296 57.345 -0.165 0.000 1.355 158 W CB 0.530 29.946 29.460 -0.074 0.000 1.278 158 W HN 0.382 nan 8.180 nan 0.000 0.653 159 F N 1.192 121.217 119.950 0.124 0.000 2.607 159 F HA 0.290 4.595 4.527 -0.370 0.000 0.374 159 F C 1.540 177.347 175.800 0.012 0.000 1.104 159 F CA 2.379 60.380 58.000 0.001 0.000 1.296 159 F CB -0.011 38.945 39.000 -0.073 0.000 1.085 159 F HN 0.648 nan 8.300 nan 0.000 0.584 160 G N 1.510 110.397 108.800 0.145 0.000 2.253 160 G HA2 -0.250 3.490 3.960 -0.367 0.000 0.251 160 G HA3 -0.250 3.490 3.960 -0.367 0.000 0.251 160 G C 0.132 175.063 174.900 0.052 0.000 0.998 160 G CA -0.120 45.034 45.100 0.090 0.000 0.621 160 G HN 0.578 nan 8.290 nan 0.000 0.524 161 E N 0.450 120.673 120.200 0.038 0.000 2.319 161 E HA 0.578 4.708 4.350 -0.367 0.000 0.268 161 E C 0.443 177.021 176.600 -0.035 0.000 1.050 161 E CA -0.516 55.886 56.400 0.004 0.000 0.878 161 E CB 0.786 30.480 29.700 -0.009 0.000 1.066 161 E HN 0.352 nan 8.360 nan 0.000 0.406 162 M N 2.269 121.850 119.600 -0.031 0.000 2.185 162 M HA 0.139 4.399 4.480 -0.367 0.000 0.357 162 M C -0.482 175.790 176.300 -0.046 0.000 1.260 162 M CA -0.714 54.566 55.300 -0.032 0.000 1.124 162 M CB 0.442 33.031 32.600 -0.018 0.000 1.600 162 M HN 0.218 nan 8.290 nan 0.000 0.467 163 L N 5.308 126.509 121.223 -0.036 0.000 2.461 163 L HA 0.201 4.321 4.340 -0.367 0.000 0.272 163 L C -1.935 174.924 176.870 -0.019 0.000 1.197 163 L CA -0.953 53.874 54.840 -0.022 0.000 0.836 163 L CB -0.364 41.706 42.059 0.018 0.000 1.105 163 L HN 0.419 nan 8.230 nan 0.000 0.477 164 P HA 0.042 nan 4.420 nan 0.000 0.263 164 P C -2.012 175.282 177.300 -0.010 0.000 1.195 164 P CA -0.756 62.332 63.100 -0.021 0.000 0.762 164 P CB 0.263 31.949 31.700 -0.023 0.000 0.799 165 P HA -0.242 nan 4.420 nan 0.000 0.215 165 P C 1.161 178.458 177.300 -0.004 0.000 1.157 165 P CA 1.450 64.547 63.100 -0.005 0.000 0.874 165 P CB 0.020 31.716 31.700 -0.006 0.000 0.790 166 D N -1.058 119.339 120.400 -0.005 0.000 2.144 166 D HA -0.127 4.293 4.640 -0.367 0.000 0.199 166 D C 1.704 178.003 176.300 -0.002 0.000 0.984 166 D CA 0.898 54.896 54.000 -0.003 0.000 0.834 166 D CB -0.522 40.276 40.800 -0.004 0.000 0.955 166 D HN -0.113 nan 8.370 nan 0.000 0.465 167 V N 0.321 120.234 119.914 -0.002 0.000 2.307 167 V HA -0.161 3.739 4.120 -0.367 0.000 0.245 167 V C 2.459 178.553 176.094 -0.001 0.000 1.045 167 V CA 1.393 63.693 62.300 0.001 0.000 1.024 167 V CB -0.575 31.251 31.823 0.005 0.000 0.651 167 V HN 0.278 nan 8.190 nan 0.000 0.449 168 L N 0.392 121.616 121.223 0.002 0.000 2.093 168 L HA -0.122 3.998 4.340 -0.367 0.000 0.208 168 L C 2.029 178.898 176.870 -0.001 0.000 1.085 168 L CA 1.935 56.776 54.840 0.002 0.000 0.755 168 L CB -0.955 41.109 42.059 0.008 0.000 0.904 168 L HN 0.293 nan 8.230 nan 0.000 0.435 169 D N -0.449 119.951 120.400 -0.001 0.000 2.117 169 D HA -0.163 4.257 4.640 -0.367 0.000 0.197 169 D C 2.290 178.588 176.300 -0.003 0.000 0.987 169 D CA 1.116 55.115 54.000 -0.002 0.000 0.829 169 D CB -0.102 40.697 40.800 -0.003 0.000 0.961 169 D HN 0.370 nan 8.370 nan 0.000 0.460 170 R N 0.656 121.155 120.500 -0.002 0.000 2.081 170 R HA -0.049 4.071 4.340 -0.367 0.000 0.235 170 R C 2.287 178.588 176.300 0.001 0.000 1.131 170 R CA 1.243 57.343 56.100 0.000 0.000 0.960 170 R CB -0.363 29.937 30.300 0.001 0.000 0.856 170 R HN 0.112 nan 8.270 nan 0.000 0.436 171 A N 1.070 123.887 122.820 -0.006 0.000 1.933 171 A HA -0.202 3.898 4.320 -0.367 0.000 0.218 171 A C 2.139 179.723 177.584 -0.001 0.000 1.175 171 A CA 1.405 53.436 52.037 -0.010 0.000 0.628 171 A CB -0.363 18.623 19.000 -0.024 0.000 0.814 171 A HN 0.202 nan 8.150 nan 0.000 0.444 172 M N 0.084 119.683 119.600 -0.002 0.000 2.086 172 M HA -0.125 4.135 4.480 -0.367 0.000 0.261 172 M C 2.052 178.350 176.300 -0.003 0.000 1.067 172 M CA 1.655 56.954 55.300 -0.001 0.000 1.116 172 M CB -0.468 32.131 32.600 -0.002 0.000 1.348 172 M HN 0.400 nan 8.290 nan 0.000 0.407 173 R N -0.440 120.055 120.500 -0.007 0.000 2.096 173 R HA -0.124 3.995 4.340 -0.367 0.000 0.235 173 R C 2.042 178.330 176.300 -0.019 0.000 1.127 173 R CA 1.317 57.405 56.100 -0.020 0.000 0.968 173 R CB -0.547 29.741 30.300 -0.020 0.000 0.861 173 R HN 0.432 nan 8.270 nan 0.000 0.440 174 E N 0.486 120.699 120.200 0.021 0.000 2.031 174 E HA -0.142 3.988 4.350 -0.367 0.000 0.193 174 E C 2.203 178.856 176.600 0.088 0.000 0.994 174 E CA 1.690 58.143 56.400 0.089 0.000 0.800 174 E CB -0.332 29.430 29.700 0.103 0.000 0.752 174 E HN 0.312 nan 8.360 nan 0.000 0.447 175 V N -0.729 119.214 119.914 0.048 0.000 2.809 175 V HA -0.096 3.804 4.120 -0.367 0.000 0.256 175 V C 1.752 177.859 176.094 0.022 0.000 1.080 175 V CA 1.420 63.747 62.300 0.045 0.000 1.102 175 V CB -0.603 31.236 31.823 0.027 0.000 0.705 175 V HN 0.076 nan 8.190 nan 0.000 0.475 176 E N 1.385 121.582 120.200 -0.005 0.000 2.347 176 E HA -0.098 4.032 4.350 -0.367 0.000 0.196 176 E C 2.164 178.732 176.600 -0.053 0.000 1.008 176 E CA 1.140 57.525 56.400 -0.024 0.000 0.852 176 E CB -0.033 29.648 29.700 -0.032 0.000 0.783 176 E HN 0.823 nan 8.360 nan 0.000 0.505 177 R N -0.154 120.290 120.500 -0.094 0.000 2.437 177 R HA 0.376 4.496 4.340 -0.367 0.000 0.257 177 R C 0.486 176.725 176.300 -0.101 0.000 0.927 177 R CA -0.066 55.919 56.100 -0.192 0.000 1.078 177 R CB 0.435 30.472 30.300 -0.439 0.000 1.161 177 R HN -0.127 nan 8.270 nan 0.000 0.529 178 A N 2.691 125.558 122.820 0.080 0.000 2.401 178 A HA 0.133 4.233 4.320 -0.367 0.000 0.259 178 A C 0.207 177.868 177.584 0.128 0.000 1.103 178 A CA -0.318 51.859 52.037 0.232 0.000 0.789 178 A CB 0.413 19.539 19.000 0.209 0.000 1.035 178 A HN 0.447 nan 8.150 nan 0.000 0.491 179 D N 0.957 121.440 120.400 0.139 0.000 2.367 179 D HA 0.146 4.566 4.640 -0.367 0.000 0.207 179 D C -0.040 176.310 176.300 0.082 0.000 1.034 179 D CA 0.323 54.377 54.000 0.090 0.000 0.861 179 D CB 0.052 40.901 40.800 0.082 0.000 0.943 179 D HN 0.168 nan 8.370 nan 0.000 0.515 180 V N 0.906 120.872 119.914 0.086 0.000 2.851 180 V HA 0.418 4.318 4.120 -0.367 0.000 0.307 180 V C -1.103 175.031 176.094 0.066 0.000 1.129 180 V CA -1.009 61.334 62.300 0.073 0.000 0.932 180 V CB 2.817 34.673 31.823 0.056 0.000 1.024 180 V HN 0.159 nan 8.190 nan 0.000 0.426 181 I N 4.650 125.260 120.570 0.067 0.000 2.534 181 I HA 0.579 4.529 4.170 -0.367 0.000 0.288 181 I C -1.192 174.965 176.117 0.067 0.000 1.077 181 I CA -0.638 60.696 61.300 0.058 0.000 1.051 181 I CB 1.592 39.622 38.000 0.050 0.000 1.234 181 I HN 0.598 nan 8.210 nan 0.000 0.425 182 I N 7.942 128.558 120.570 0.076 0.000 2.325 182 I HA 0.266 4.215 4.170 -0.367 0.000 0.291 182 I C -0.586 175.591 176.117 0.100 0.000 1.019 182 I CA -0.649 60.715 61.300 0.107 0.000 1.302 182 I CB 1.491 39.597 38.000 0.176 0.000 1.401 182 I HN 0.249 nan 8.210 nan 0.000 0.485 183 V N 6.800 126.767 119.914 0.088 0.000 2.293 183 V HA 0.577 4.477 4.120 -0.367 0.000 0.275 183 V C 0.276 176.421 176.094 0.085 0.000 1.021 183 V CA -0.426 61.912 62.300 0.064 0.000 0.815 183 V CB 0.998 32.852 31.823 0.052 0.000 1.025 183 V HN 0.803 nan 8.190 nan 0.000 0.448 184 A N 3.170 126.049 122.820 0.098 0.000 2.342 184 A HA 0.778 4.878 4.320 -0.367 0.000 0.323 184 A C 0.960 178.592 177.584 0.080 0.000 1.125 184 A CA -0.032 52.078 52.037 0.121 0.000 0.785 184 A CB 1.293 20.447 19.000 0.256 0.000 1.221 184 A HN 1.905 nan 8.150 nan 0.000 0.463 185 G N 0.973 109.813 108.800 0.067 0.000 2.249 185 G HA2 -0.049 3.691 3.960 -0.367 0.000 0.273 185 G HA3 -0.049 3.691 3.960 -0.367 0.000 0.273 185 G C 0.268 175.204 174.900 0.059 0.000 1.036 185 G CA 0.956 46.087 45.100 0.051 0.000 0.824 185 G HN 1.705 nan 8.290 nan 0.000 0.504 186 T N -1.343 113.249 114.554 0.063 0.000 2.893 186 T HA 0.619 4.749 4.350 -0.367 0.000 0.293 186 T C 1.470 176.219 174.700 0.081 0.000 1.027 186 T CA 0.692 62.838 62.100 0.077 0.000 0.988 186 T CB 1.278 70.182 68.868 0.060 0.000 1.043 186 T HN 0.936 nan 8.240 nan 0.000 0.461 187 S N 2.963 118.724 115.700 0.101 0.000 2.561 187 S HA 0.288 4.537 4.470 -0.367 0.000 0.225 187 S C 1.531 176.184 174.600 0.088 0.000 0.977 187 S CA 0.444 58.703 58.200 0.098 0.000 0.926 187 S CB -0.612 62.662 63.200 0.124 0.000 0.769 187 S HN 1.965 nan 8.310 nan 0.000 0.533 188 A N -0.099 122.771 122.820 0.084 0.000 2.745 188 A HA -0.129 3.971 4.320 -0.367 0.000 0.296 188 A C 1.115 178.745 177.584 0.077 0.000 1.500 188 A CA 0.969 53.049 52.037 0.073 0.000 0.766 188 A CB -2.492 16.544 19.000 0.059 0.000 1.030 188 A HN 1.544 nan 8.150 nan 0.000 0.489 189 V N -4.732 115.240 119.914 0.096 0.000 3.250 189 V HA 0.373 4.273 4.120 -0.367 0.000 0.240 189 V C 1.054 177.213 176.094 0.108 0.000 1.275 189 V CA 0.600 62.959 62.300 0.098 0.000 1.206 189 V CB -0.061 31.828 31.823 0.111 0.000 0.976 189 V HN 0.697 nan 8.190 nan 0.000 0.467 190 V N 3.852 123.843 119.914 0.128 0.000 2.521 190 V HA 0.301 4.201 4.120 -0.367 0.000 0.286 190 V C 0.080 176.232 176.094 0.097 0.000 1.034 190 V CA 0.217 62.593 62.300 0.125 0.000 1.045 190 V CB 0.635 32.537 31.823 0.131 0.000 0.974 190 V HN 0.516 nan 8.190 nan 0.000 0.480 191 Q N 6.529 126.373 119.800 0.074 0.000 2.215 191 Q HA 0.396 4.515 4.340 -0.367 0.000 0.256 191 Q C -1.444 174.582 176.000 0.044 0.000 0.972 191 Q CA -1.744 54.094 55.803 0.059 0.000 0.889 191 Q CB 1.291 30.058 28.738 0.049 0.000 1.281 191 Q HN 0.523 nan 8.270 nan 0.000 0.456 192 P HA 0.087 nan 4.420 nan 0.000 0.249 192 P C 0.647 177.981 177.300 0.055 0.000 1.229 192 P CA 0.462 63.591 63.100 0.048 0.000 0.788 192 P CB 0.354 32.075 31.700 0.034 0.000 1.072 193 A N 1.652 124.523 122.820 0.085 0.000 1.917 193 A HA -0.135 3.965 4.320 -0.367 0.000 0.219 193 A C 2.440 180.046 177.584 0.038 0.000 1.182 193 A CA 2.119 54.188 52.037 0.053 0.000 0.633 193 A CB -1.414 17.618 19.000 0.053 0.000 0.819 193 A HN 0.269 nan 8.150 nan 0.000 0.448 194 A N -0.930 121.922 122.820 0.054 0.000 2.070 194 A HA -0.016 4.084 4.320 -0.367 0.000 0.220 194 A C 2.256 179.862 177.584 0.037 0.000 1.159 194 A CA 1.862 53.928 52.037 0.048 0.000 0.656 194 A CB -0.569 18.467 19.000 0.060 0.000 0.800 194 A HN 0.448 nan 8.150 nan 0.000 0.453 195 S N -0.458 115.262 115.700 0.034 0.000 2.496 195 S HA 0.116 4.366 4.470 -0.367 0.000 0.224 195 S C 1.596 176.209 174.600 0.021 0.000 0.996 195 S CA 0.359 58.575 58.200 0.027 0.000 0.927 195 S CB -0.269 62.946 63.200 0.025 0.000 0.774 195 S HN 0.550 nan 8.310 nan 0.000 0.524 196 L N 1.423 122.657 121.223 0.018 0.000 2.042 196 L HA -0.081 4.038 4.340 -0.367 0.000 0.210 196 L C -0.892 175.988 176.870 0.017 0.000 1.076 196 L CA 1.340 56.188 54.840 0.012 0.000 0.749 196 L CB -1.734 40.326 42.059 0.002 0.000 0.893 196 L HN 0.188 nan 8.230 nan 0.000 0.432 197 P HA -0.132 nan 4.420 nan 0.000 0.221 197 P C 1.843 179.159 177.300 0.027 0.000 1.150 197 P CA 1.114 64.230 63.100 0.026 0.000 0.800 197 P CB 0.081 31.799 31.700 0.030 0.000 0.787 198 L N -1.367 119.870 121.223 0.024 0.000 2.141 198 L HA -0.140 3.980 4.340 -0.367 0.000 0.209 198 L C 2.172 179.053 176.870 0.019 0.000 1.094 198 L CA 1.051 55.904 54.840 0.021 0.000 0.763 198 L CB -0.918 41.153 42.059 0.020 0.000 0.908 198 L HN -0.023 nan 8.230 nan 0.000 0.437 199 I N -0.203 120.377 120.570 0.018 0.000 2.163 199 I HA -0.236 3.714 4.170 -0.367 0.000 0.243 199 I C 2.648 178.775 176.117 0.018 0.000 1.085 199 I CA 1.362 62.670 61.300 0.015 0.000 1.347 199 I CB -1.010 36.997 38.000 0.013 0.000 1.044 199 I HN 0.066 nan 8.210 nan 0.000 0.408 200 V N 1.239 121.167 119.914 0.024 0.000 2.287 200 V HA -0.297 3.603 4.120 -0.367 0.000 0.248 200 V C 2.619 178.731 176.094 0.029 0.000 1.053 200 V CA 2.129 64.448 62.300 0.032 0.000 1.027 200 V CB -0.812 31.037 31.823 0.043 0.000 0.646 200 V HN 0.324 nan 8.190 nan 0.000 0.447 201 K N 0.452 120.868 120.400 0.027 0.000 2.057 201 K HA -0.172 3.928 4.320 -0.367 0.000 0.206 201 K C 2.167 178.777 176.600 0.017 0.000 1.050 201 K CA 1.579 57.880 56.287 0.023 0.000 0.935 201 K CB -0.457 32.056 32.500 0.021 0.000 0.715 201 K HN 0.570 nan 8.250 nan 0.000 0.439 202 Q N -0.190 119.619 119.800 0.015 0.000 2.170 202 Q HA -0.095 4.024 4.340 -0.367 0.000 0.203 202 Q C 1.822 177.828 176.000 0.009 0.000 0.976 202 Q CA 1.474 57.284 55.803 0.011 0.000 0.858 202 Q CB -0.100 28.643 28.738 0.009 0.000 0.907 202 Q HN 0.249 nan 8.270 nan 0.000 0.433 203 R N -0.811 119.696 120.500 0.010 0.000 2.313 203 R HA 0.055 4.175 4.340 -0.367 0.000 0.199 203 R C 0.883 177.190 176.300 0.011 0.000 0.958 203 R CA 0.570 56.675 56.100 0.008 0.000 1.047 203 R CB 0.466 30.769 30.300 0.005 0.000 0.955 203 R HN 0.395 nan 8.270 nan 0.000 0.481 204 G N -0.331 108.477 108.800 0.015 0.000 2.184 204 G HA2 -0.196 3.543 3.960 -0.367 0.000 0.206 204 G HA3 -0.196 3.543 3.960 -0.367 0.000 0.206 204 G C 0.349 175.265 174.900 0.026 0.000 0.995 204 G CA -0.413 44.698 45.100 0.017 0.000 0.651 204 G HN 0.521 nan 8.290 nan 0.000 0.511 205 G N -0.284 108.535 108.800 0.032 0.000 2.557 205 G HA2 0.802 4.542 3.960 -0.367 0.000 0.292 205 G HA3 0.802 4.542 3.960 -0.367 0.000 0.292 205 G C 0.200 175.131 174.900 0.052 0.000 1.237 205 G CA 0.387 45.515 45.100 0.046 0.000 0.978 205 G HN 1.497 nan 8.290 nan 0.000 0.498 206 A N -0.793 122.070 122.820 0.072 0.000 2.340 206 A HA 0.751 4.851 4.320 -0.367 0.000 0.331 206 A C -0.520 177.125 177.584 0.102 0.000 1.140 206 A CA -0.631 51.462 52.037 0.093 0.000 0.801 206 A CB 0.950 20.036 19.000 0.142 0.000 1.234 206 A HN 0.548 nan 8.150 nan 0.000 0.469 207 I N 1.898 122.533 120.570 0.108 0.000 2.433 207 I HA 0.372 4.322 4.170 -0.367 0.000 0.292 207 I C -0.882 175.332 176.117 0.161 0.000 1.001 207 I CA -0.224 61.139 61.300 0.106 0.000 1.119 207 I CB 1.678 39.721 38.000 0.071 0.000 1.289 207 I HN 0.477 nan 8.210 nan 0.000 0.438 208 I N 6.075 126.731 120.570 0.143 0.000 2.390 208 I HA 0.259 4.209 4.170 -0.367 0.000 0.283 208 I C -0.065 176.118 176.117 0.109 0.000 1.016 208 I CA -0.370 61.023 61.300 0.155 0.000 1.151 208 I CB 1.372 39.420 38.000 0.082 0.000 1.293 208 I HN 0.599 nan 8.210 nan 0.000 0.458 209 E N 7.082 127.348 120.200 0.109 0.000 2.249 209 E HA 0.437 4.567 4.350 -0.367 0.000 0.280 209 E C -1.126 175.519 176.600 0.075 0.000 1.016 209 E CA -0.618 55.832 56.400 0.084 0.000 0.830 209 E CB 1.261 31.005 29.700 0.073 0.000 1.081 209 E HN 0.367 nan 8.360 nan 0.000 0.395 210 I N 4.808 125.419 120.570 0.069 0.000 2.439 210 I HA 0.398 4.347 4.170 -0.367 0.000 0.283 210 I C -0.556 175.592 176.117 0.051 0.000 1.023 210 I CA -0.618 60.715 61.300 0.054 0.000 1.100 210 I CB 0.807 38.837 38.000 0.051 0.000 1.238 210 I HN 0.537 nan 8.210 nan 0.000 0.445 211 N N 8.573 127.297 118.700 0.041 0.000 2.647 211 N HA 0.274 4.794 4.740 -0.367 0.000 0.259 211 N C -2.554 172.974 175.510 0.031 0.000 1.098 211 N CA -0.754 52.319 53.050 0.038 0.000 0.984 211 N CB 3.403 41.917 38.487 0.046 0.000 1.683 211 N HN 0.084 nan 8.380 nan 0.000 0.501 212 P HA 0.037 nan 4.420 nan 0.000 0.226 212 P C -0.545 176.770 177.300 0.025 0.000 1.153 212 P CA 1.004 64.117 63.100 0.021 0.000 0.777 212 P CB 0.521 32.230 31.700 0.015 0.000 0.794 213 D N -0.176 120.242 120.400 0.031 0.000 2.340 213 D HA 0.275 4.695 4.640 -0.367 0.000 0.243 213 D C 0.149 176.471 176.300 0.036 0.000 0.988 213 D CA -0.592 53.428 54.000 0.033 0.000 0.959 213 D CB 1.533 42.356 40.800 0.038 0.000 1.226 213 D HN -0.022 nan 8.370 nan 0.000 0.509 214 E N -0.146 120.074 120.200 0.035 0.000 2.319 214 E HA 0.460 4.590 4.350 -0.367 0.000 0.268 214 E C 0.042 176.666 176.600 0.040 0.000 1.050 214 E CA -0.389 56.032 56.400 0.035 0.000 0.878 214 E CB 1.325 31.043 29.700 0.030 0.000 1.066 214 E HN 0.488 nan 8.360 nan 0.000 0.406 215 T N -1.674 112.905 114.554 0.041 0.000 2.742 215 T HA 0.332 4.462 4.350 -0.367 0.000 0.282 215 T C -2.323 172.401 174.700 0.041 0.000 1.025 215 T CA -1.743 60.384 62.100 0.045 0.000 1.020 215 T CB 1.256 70.155 68.868 0.052 0.000 1.317 215 T HN 0.041 nan 8.240 nan 0.000 0.538 216 P HA 0.115 nan 4.420 nan 0.000 0.226 216 P C 1.299 178.620 177.300 0.034 0.000 1.153 216 P CA 0.167 63.290 63.100 0.038 0.000 0.777 216 P CB 0.032 31.757 31.700 0.042 0.000 0.794 217 L N -1.358 119.888 121.223 0.038 0.000 2.375 217 L HA 0.023 4.143 4.340 -0.367 0.000 0.215 217 L C 1.878 178.767 176.870 0.032 0.000 1.108 217 L CA 1.647 56.508 54.840 0.035 0.000 0.830 217 L CB -1.356 40.727 42.059 0.041 0.000 0.959 217 L HN -0.121 nan 8.230 nan 0.000 0.457 218 T N 0.871 115.445 114.554 0.033 0.000 2.685 218 T HA -0.161 3.969 4.350 -0.367 0.000 0.268 218 T C -0.426 174.285 174.700 0.018 0.000 1.034 218 T CA 2.137 64.254 62.100 0.029 0.000 1.149 218 T CB -1.212 67.673 68.868 0.029 0.000 0.860 218 T HN 0.307 nan 8.240 nan 0.000 0.449 219 P HA -0.007 nan 4.420 nan 0.000 0.219 219 P C 1.154 178.455 177.300 0.001 0.000 1.146 219 P CA 0.806 63.910 63.100 0.007 0.000 0.808 219 P CB -0.242 31.464 31.700 0.010 0.000 0.779 220 I N -5.765 114.808 120.570 0.007 0.000 3.976 220 I HA 0.380 4.330 4.170 -0.367 0.000 0.337 220 I C 0.537 176.655 176.117 0.003 0.000 1.359 220 I CA -1.180 60.122 61.300 0.002 0.000 1.098 220 I CB -0.853 37.152 38.000 0.009 0.000 1.027 220 I HN -0.295 nan 8.210 nan 0.000 0.394 221 A N 0.896 123.721 122.820 0.008 0.000 2.354 221 A HA 0.323 4.423 4.320 -0.367 0.000 0.281 221 A C 0.630 178.199 177.584 -0.025 0.000 1.174 221 A CA -0.171 51.878 52.037 0.019 0.000 0.828 221 A CB -0.201 18.825 19.000 0.044 0.000 1.099 221 A HN 0.395 nan 8.150 nan 0.000 0.516 222 D N 0.575 120.950 120.400 -0.042 0.000 2.133 222 D HA -0.084 4.336 4.640 -0.367 0.000 0.195 222 D C -0.419 175.604 176.300 -0.462 0.000 0.997 222 D CA 2.210 56.068 54.000 -0.237 0.000 0.840 222 D CB -0.130 40.565 40.800 -0.175 0.000 0.947 222 D HN 0.675 nan 8.370 nan 0.000 0.452 223 Y N -1.274 119.036 120.300 0.017 0.000 2.442 223 Y HA 0.511 4.841 4.550 -0.367 0.000 0.344 223 Y C -0.473 175.438 175.900 0.018 0.000 0.976 223 Y CA -1.105 57.004 58.100 0.016 0.000 1.040 223 Y CB 2.399 40.868 38.460 0.015 0.000 1.228 223 Y HN -0.365 nan 8.280 nan 0.000 0.451 224 S N 3.526 119.317 115.700 0.152 0.000 2.746 224 S HA 0.580 4.830 4.470 -0.367 0.000 0.273 224 S C -1.790 172.861 174.600 0.084 0.000 1.172 224 S CA -0.525 57.733 58.200 0.097 0.000 1.116 224 S CB -0.052 63.184 63.200 0.060 0.000 1.057 224 S HN 0.498 nan 8.310 nan 0.000 0.483 225 L N 5.307 126.576 121.223 0.075 0.000 2.261 225 L HA 0.545 4.665 4.340 -0.367 0.000 0.289 225 L C 0.742 177.633 176.870 0.036 0.000 1.059 225 L CA -0.174 54.697 54.840 0.052 0.000 0.816 225 L CB 0.622 42.702 42.059 0.035 0.000 1.191 225 L HN 0.439 nan 8.230 nan 0.000 0.431 226 R N 3.371 123.889 120.500 0.032 0.000 2.429 226 R HA 0.630 4.750 4.340 -0.367 0.000 0.302 226 R C 0.251 176.560 176.300 0.016 0.000 1.268 226 R CA -0.175 55.939 56.100 0.025 0.000 1.090 226 R CB 0.190 30.505 30.300 0.024 0.000 1.102 226 R HN 0.846 nan 8.270 nan 0.000 0.522 227 G N 0.992 109.799 108.800 0.012 0.000 2.506 227 G HA2 0.195 3.935 3.960 -0.367 0.000 0.292 227 G HA3 0.195 3.935 3.960 -0.367 0.000 0.292 227 G C -1.257 173.642 174.900 -0.003 0.000 1.425 227 G CA -0.925 44.175 45.100 0.001 0.000 0.788 227 G HN 0.204 nan 8.290 nan 0.000 0.490 228 K N 0.353 120.746 120.400 -0.012 0.000 2.326 228 K HA 0.456 4.556 4.320 -0.367 0.000 0.275 228 K C 1.408 177.992 176.600 -0.028 0.000 1.018 228 K CA 0.248 56.525 56.287 -0.017 0.000 0.962 228 K CB 1.793 34.279 32.500 -0.023 0.000 0.953 228 K HN 0.550 nan 8.250 nan 0.000 0.475 229 A N 3.295 126.100 122.820 -0.024 0.000 1.940 229 A HA -0.156 3.944 4.320 -0.367 0.000 0.219 229 A C 2.121 179.660 177.584 -0.076 0.000 1.176 229 A CA 2.157 54.175 52.037 -0.031 0.000 0.631 229 A CB -1.060 17.948 19.000 0.013 0.000 0.814 229 A HN 0.973 nan 8.150 nan 0.000 0.446 230 G N -0.406 108.350 108.800 -0.072 0.000 2.459 230 G HA2 -0.238 3.501 3.960 -0.367 0.000 0.217 230 G HA3 -0.238 3.501 3.960 -0.367 0.000 0.217 230 G C 1.446 176.293 174.900 -0.088 0.000 1.183 230 G CA 1.067 46.118 45.100 -0.082 0.000 0.776 230 G HN 0.663 nan 8.290 nan 0.000 0.552 231 E N -0.177 119.980 120.200 -0.071 0.000 2.047 231 E HA -0.055 4.075 4.350 -0.367 0.000 0.191 231 E C 2.776 179.319 176.600 -0.095 0.000 0.987 231 E CA 0.933 57.289 56.400 -0.073 0.000 0.799 231 E CB -0.153 29.516 29.700 -0.052 0.000 0.752 231 E HN 0.283 nan 8.360 nan 0.000 0.449 232 V N 1.268 121.129 119.914 -0.089 0.000 2.307 232 V HA -0.258 3.642 4.120 -0.367 0.000 0.245 232 V C 2.301 178.304 176.094 -0.151 0.000 1.045 232 V CA 1.403 63.643 62.300 -0.099 0.000 1.024 232 V CB -0.325 31.458 31.823 -0.067 0.000 0.651 232 V HN 0.330 nan 8.190 nan 0.000 0.449 233 M N -0.280 119.207 119.600 -0.188 0.000 2.175 233 M HA -0.142 4.118 4.480 -0.367 0.000 0.264 233 M C 2.009 178.155 176.300 -0.256 0.000 1.063 233 M CA 1.779 56.907 55.300 -0.287 0.000 1.119 233 M CB -1.292 31.040 32.600 -0.448 0.000 1.377 233 M HN 0.468 nan 8.290 nan 0.000 0.415 234 D N 0.248 120.528 120.400 -0.200 0.000 2.097 234 D HA -0.210 4.209 4.640 -0.367 0.000 0.195 234 D C 1.978 178.150 176.300 -0.212 0.000 0.989 234 D CA 1.593 55.489 54.000 -0.174 0.000 0.827 234 D CB 0.101 40.823 40.800 -0.129 0.000 0.966 234 D HN 0.478 nan 8.370 nan 0.000 0.456 235 E N -0.720 119.335 120.200 -0.241 0.000 2.077 235 E HA -0.186 3.944 4.350 -0.367 0.000 0.193 235 E C 2.120 178.420 176.600 -0.500 0.000 0.989 235 E CA 0.624 56.789 56.400 -0.392 0.000 0.800 235 E CB -0.181 29.327 29.700 -0.320 0.000 0.746 235 E HN 0.276 nan 8.360 nan 0.000 0.452 236 L N 0.563 121.611 121.223 -0.293 0.000 1.989 236 L HA -0.162 3.957 4.340 -0.367 0.000 0.211 236 L C 2.349 179.123 176.870 -0.161 0.000 1.071 236 L CA 1.465 56.188 54.840 -0.195 0.000 0.749 236 L CB -0.541 41.419 42.059 -0.165 0.000 0.890 236 L HN 0.081 nan 8.230 nan 0.000 0.431 237 V N -0.343 119.461 119.914 -0.184 0.000 2.407 237 V HA -0.260 3.639 4.120 -0.367 0.000 0.248 237 V C 2.695 178.729 176.094 -0.099 0.000 1.055 237 V CA 1.866 64.084 62.300 -0.137 0.000 1.049 237 V CB -0.692 31.038 31.823 -0.155 0.000 0.662 237 V HN 0.438 nan 8.190 nan 0.000 0.455 238 R N -0.838 119.579 120.500 -0.138 0.000 2.081 238 R HA -0.134 3.986 4.340 -0.367 0.000 0.235 238 R C 2.248 178.555 176.300 0.012 0.000 1.131 238 R CA 1.763 57.810 56.100 -0.088 0.000 0.960 238 R CB -0.416 29.803 30.300 -0.135 0.000 0.856 238 R HN 0.668 nan 8.270 nan 0.000 0.436 239 H N -0.670 118.366 119.070 -0.056 0.000 2.357 239 H HA -0.068 4.269 4.556 -0.365 0.000 0.301 239 H C 2.161 177.459 175.328 -0.051 0.000 1.082 239 H CA 1.060 57.077 56.048 -0.051 0.000 1.342 239 H CB 0.240 29.968 29.762 -0.056 0.000 1.389 239 H HN -0.029 nan 8.280 nan 0.000 0.511 240 V N 0.824 120.777 119.914 0.065 0.000 2.343 240 V HA -0.255 3.645 4.120 -0.367 0.000 0.247 240 V C 2.435 178.531 176.094 0.003 0.000 1.051 240 V CA 1.854 64.160 62.300 0.010 0.000 1.036 240 V CB -0.442 31.366 31.823 -0.025 0.000 0.654 240 V HN 0.338 nan 8.190 nan 0.000 0.451 241 R N 0.353 120.852 120.500 -0.002 0.000 2.096 241 R HA -0.239 3.881 4.340 -0.367 0.000 0.235 241 R C 2.338 178.641 176.300 0.004 0.000 1.127 241 R CA 1.968 58.065 56.100 -0.005 0.000 0.968 241 R CB -0.188 30.105 30.300 -0.012 0.000 0.861 241 R HN 0.394 nan 8.270 nan 0.000 0.440 242 K N 0.492 120.904 120.400 0.019 0.000 2.026 242 K HA -0.038 4.062 4.320 -0.367 0.000 0.208 242 K C 1.784 178.385 176.600 0.003 0.000 1.048 242 K CA 1.820 58.117 56.287 0.016 0.000 0.929 242 K CB -0.488 32.033 32.500 0.035 0.000 0.713 242 K HN 0.238 nan 8.250 nan 0.000 0.439 243 A N 0.804 123.625 122.820 0.002 0.000 1.908 243 A HA -0.127 3.973 4.320 -0.367 0.000 0.218 243 A C 2.269 179.848 177.584 -0.008 0.000 1.181 243 A CA 1.825 53.856 52.037 -0.010 0.000 0.627 243 A CB -0.800 18.193 19.000 -0.013 0.000 0.818 243 A HN 0.343 nan 8.150 nan 0.000 0.445 244 L N 0.395 121.614 121.223 -0.006 0.000 2.093 244 L HA -0.168 3.951 4.340 -0.367 0.000 0.208 244 L C 2.954 179.820 176.870 -0.006 0.000 1.085 244 L CA 1.519 56.355 54.840 -0.007 0.000 0.755 244 L CB -0.499 41.555 42.059 -0.008 0.000 0.904 244 L HN 0.618 nan 8.230 nan 0.000 0.435 245 S N -0.172 115.525 115.700 -0.005 0.000 2.447 245 S HA -0.104 4.146 4.470 -0.367 0.000 0.233 245 S C 1.823 176.420 174.600 -0.005 0.000 1.006 245 S CA 0.739 58.936 58.200 -0.004 0.000 0.957 245 S CB -0.479 62.719 63.200 -0.003 0.000 0.773 245 S HN 0.405 nan 8.310 nan 0.000 0.507 246 L N 0.368 121.587 121.223 -0.006 0.000 2.492 246 L HA 0.183 4.303 4.340 -0.367 0.000 0.223 246 L C 0.714 177.580 176.870 -0.007 0.000 1.132 246 L CA 0.327 55.162 54.840 -0.008 0.000 0.850 246 L CB -0.227 41.825 42.059 -0.011 0.000 0.966 246 L HN 0.156 nan 8.230 nan 0.000 0.454 247 K N 1.718 122.115 120.400 -0.006 0.000 2.416 247 K HA 0.075 4.175 4.320 -0.367 0.000 0.283 247 K C -0.166 176.432 176.600 -0.004 0.000 1.037 247 K CA -0.276 56.009 56.287 -0.005 0.000 0.995 247 K CB 0.842 33.340 32.500 -0.004 0.000 0.938 247 K HN -0.047 nan 8.250 nan 0.000 0.475 248 L N 4.639 125.860 121.223 -0.003 0.000 2.433 248 L HA 0.089 4.209 4.340 -0.367 0.000 0.275 248 L C -0.163 176.706 176.870 -0.002 0.000 1.128 248 L CA 1.073 55.912 54.840 -0.002 0.000 0.875 248 L CB -0.686 41.372 42.059 -0.002 0.000 1.171 248 L HN 0.838 nan 8.230 nan 0.000 0.463 249 N N 0.000 118.699 118.700 -0.001 0.000 1.763 249 N HA 0.000 4.520 4.740 -0.367 0.000 0.220 249 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 249 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667