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 3l0a_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQLTSENYY SQEANKEYXS VSGYKDFAGT YGKXPCEFYG XEKLNGRWED DATA SEQUENCE EKSTALLVGS YVDSYFEGSL DQFKKDNPEI FTQKGELKAN FKQAEEIIAR DATA SEQUENCE IERDEYFXKY XSGQKQVIXT GELFGAKWKI KXDSYIPGVA IVDLKVXASI DATA SEQUENCE TDLKWVKDIG YLDFVRYWGY DIQGAVYQEI VRQNTGEKLP FFIAGATKQT DATA SEQUENCE EPDIRIIHVT DNYLQEALHX VEXNXPRILR VKNGEVEPDR CELCDCCRHN DATA SEQUENCE RVLKKPISIX DLTAGI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.937 174.900 0.062 0.000 0.946 0 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 L N 1.983 123.212 121.223 0.011 0.000 2.395 3 L HA 0.896 5.236 4.340 -0.000 0.000 0.269 3 L C 1.127 178.003 176.870 0.011 0.000 1.133 3 L CA -0.146 54.691 54.840 -0.004 0.000 0.812 3 L CB 1.752 43.762 42.059 -0.082 0.000 1.125 3 L HN 0.940 nan 8.230 nan 0.000 0.452 4 T N -3.182 111.391 114.554 0.031 0.000 2.887 4 T HA 0.248 4.598 4.350 -0.000 0.000 0.292 4 T C 0.909 175.628 174.700 0.033 0.000 1.087 4 T CA -0.134 61.980 62.100 0.024 0.000 1.009 4 T CB 1.541 70.424 68.868 0.025 0.000 1.203 4 T HN 0.598 nan 8.240 nan 0.000 0.518 5 S N 0.650 116.354 115.700 0.008 0.000 2.387 5 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 5 S C 1.509 176.149 174.600 0.066 0.000 1.035 5 S CA 1.376 59.581 58.200 0.010 0.000 1.014 5 S CB -0.746 62.460 63.200 0.011 0.000 0.836 5 S HN 0.783 nan 8.310 nan 0.000 0.466 6 E N 2.711 122.951 120.200 0.065 0.000 2.107 6 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 6 E C 1.642 178.302 176.600 0.101 0.000 0.982 6 E CA 1.228 57.677 56.400 0.082 0.000 0.809 6 E CB -0.650 29.084 29.700 0.058 0.000 0.756 6 E HN 0.889 nan 8.360 nan 0.000 0.459 7 N N -0.160 118.591 118.700 0.085 0.000 2.205 7 N HA -0.094 4.646 4.740 -0.000 0.000 0.201 7 N C 1.384 176.934 175.510 0.067 0.000 1.128 7 N CA -0.222 52.875 53.050 0.079 0.000 0.867 7 N CB -0.496 38.023 38.487 0.053 0.000 0.996 7 N HN 0.083 nan 8.380 nan 0.000 0.503 8 Y N 1.128 121.368 120.300 -0.099 0.000 2.151 8 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 8 Y C 0.634 176.393 175.900 -0.235 0.000 1.166 8 Y CA 1.831 59.780 58.100 -0.253 0.000 1.163 8 Y CB -0.162 38.005 38.460 -0.489 0.000 0.974 8 Y HN 0.026 nan 8.280 nan 0.000 0.511 9 Y N 0.044 120.425 120.300 0.136 0.000 2.468 9 Y HA 0.188 4.737 4.550 -0.001 0.000 0.268 9 Y C 1.264 177.175 175.900 0.019 0.000 1.177 9 Y CA -0.152 57.989 58.100 0.068 0.000 1.265 9 Y CB -0.715 37.837 38.460 0.154 0.000 1.103 9 Y HN -0.015 nan 8.280 nan 0.000 0.522 10 S N -0.364 115.401 115.700 0.107 0.000 2.584 10 S HA -0.021 4.449 4.470 -0.000 0.000 0.270 10 S C 1.287 175.913 174.600 0.043 0.000 1.346 10 S CA -0.673 57.572 58.200 0.074 0.000 1.018 10 S CB 1.000 64.232 63.200 0.053 0.000 0.899 10 S HN 0.279 nan 8.310 nan 0.000 0.542 11 Q N 1.409 121.227 119.800 0.031 0.000 2.061 11 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 11 Q C 2.248 178.251 176.000 0.005 0.000 0.984 11 Q CA 2.070 57.881 55.803 0.013 0.000 0.846 11 Q CB -0.530 28.210 28.738 0.005 0.000 0.902 11 Q HN 0.994 nan 8.270 nan 0.000 0.421 12 E N 0.299 120.504 120.200 0.008 0.000 2.208 12 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 12 E C 1.816 178.423 176.600 0.012 0.000 0.988 12 E CA 1.051 57.452 56.400 0.002 0.000 0.828 12 E CB -0.369 29.334 29.700 0.004 0.000 0.763 12 E HN 0.223 nan 8.360 nan 0.000 0.478 13 A N 1.979 124.814 122.820 0.025 0.000 1.933 13 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 13 A C 1.996 179.605 177.584 0.042 0.000 1.175 13 A CA 1.425 53.492 52.037 0.049 0.000 0.628 13 A CB -0.426 18.542 19.000 -0.052 0.000 0.814 13 A HN 0.151 nan 8.150 nan 0.000 0.444 14 N N -0.393 118.303 118.700 -0.006 0.000 2.416 14 N HA -0.023 4.717 4.740 -0.000 0.000 0.177 14 N C 1.492 176.988 175.510 -0.023 0.000 1.036 14 N CA 0.771 53.813 53.050 -0.014 0.000 0.901 14 N CB -0.100 38.386 38.487 -0.001 0.000 0.976 14 N HN 0.543 nan 8.380 nan 0.000 0.444 15 K N 0.952 121.333 120.400 -0.033 0.000 2.076 15 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 15 K C 1.676 178.207 176.600 -0.114 0.000 1.051 15 K CA 0.728 56.980 56.287 -0.058 0.000 0.949 15 K CB 0.049 32.520 32.500 -0.048 0.000 0.726 15 K HN 0.186 nan 8.250 nan 0.000 0.443 16 E N -0.710 119.397 120.200 -0.156 0.000 2.208 16 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 16 E C -0.211 176.080 176.600 -0.514 0.000 0.988 16 E CA 0.822 57.005 56.400 -0.362 0.000 0.828 16 E CB 0.332 29.747 29.700 -0.475 0.000 0.763 16 E HN 0.115 nan 8.360 nan 0.000 0.478 20 V N 1.631 121.866 119.914 0.536 0.000 2.332 20 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 20 V C 2.831 179.197 176.094 0.454 0.000 1.055 20 V CA 2.667 65.293 62.300 0.545 0.000 1.038 20 V CB -0.909 31.198 31.823 0.474 0.000 0.651 20 V HN 0.951 nan 8.190 nan 0.000 0.450 21 S N -0.031 115.898 115.700 0.380 0.000 2.355 21 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 21 S C 2.140 176.898 174.600 0.263 0.000 1.031 21 S CA 1.525 59.915 58.200 0.316 0.000 0.993 21 S CB -0.653 62.728 63.200 0.301 0.000 0.859 21 S HN 0.641 nan 8.310 nan 0.000 0.453 22 G N 0.081 109.015 108.800 0.224 0.000 2.513 22 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 22 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 22 G C 1.303 176.383 174.900 0.299 0.000 1.160 22 G CA 1.345 46.561 45.100 0.193 0.000 0.767 22 G HN 0.655 nan 8.290 nan 0.000 0.571 23 Y N 1.546 121.958 120.300 0.187 0.000 2.114 23 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 23 Y C 2.853 178.910 175.900 0.263 0.000 1.143 23 Y CA 2.282 60.525 58.100 0.237 0.000 1.135 23 Y CB -0.230 38.414 38.460 0.307 0.000 0.980 23 Y HN 0.161 nan 8.280 nan 0.000 0.499 24 K N 0.082 120.625 120.400 0.238 0.000 2.103 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 24 K C 1.662 178.292 176.600 0.051 0.000 1.048 24 K CA 1.472 57.819 56.287 0.100 0.000 0.930 24 K CB -0.242 32.399 32.500 0.235 0.000 0.716 24 K HN 0.396 nan 8.250 nan 0.000 0.444 25 D N 0.465 120.920 120.400 0.091 0.000 2.106 25 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 25 D C 1.789 178.019 176.300 -0.117 0.000 0.997 25 D CA 1.432 55.446 54.000 0.024 0.000 0.834 25 D CB -0.305 40.390 40.800 -0.176 0.000 0.956 25 D HN 0.124 nan 8.370 nan 0.000 0.448 26 F N 0.832 120.752 119.950 -0.050 0.000 2.128 26 F HA 0.026 4.553 4.527 -0.000 0.000 0.295 26 F C 2.503 178.196 175.800 -0.179 0.000 1.100 26 F CA 1.120 59.061 58.000 -0.098 0.000 1.260 26 F CB -0.392 38.536 39.000 -0.119 0.000 1.009 26 F HN -0.070 nan 8.300 nan 0.000 0.476 27 A N -0.386 122.322 122.820 -0.186 0.000 2.095 27 A HA 0.499 4.819 4.320 -0.000 0.000 0.212 27 A C 1.413 178.876 177.584 -0.202 0.000 1.162 27 A CA 0.745 52.594 52.037 -0.313 0.000 0.753 27 A CB -0.985 17.543 19.000 -0.786 0.000 0.840 27 A HN 0.553 nan 8.150 nan 0.000 0.468 28 G N -1.201 107.513 108.800 -0.142 0.000 2.828 28 G HA2 0.172 4.132 3.960 -0.000 0.000 0.463 28 G HA3 0.172 4.132 3.960 -0.000 0.000 0.463 28 G C -0.001 174.838 174.900 -0.102 0.000 1.394 28 G CA 0.174 45.220 45.100 -0.089 0.000 0.862 28 G HN 1.732 nan 8.290 nan 0.000 0.540 29 T N -3.645 110.830 114.554 -0.130 0.000 2.838 29 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 29 T C 0.926 175.393 174.700 -0.389 0.000 1.113 29 T CA 0.194 62.164 62.100 -0.217 0.000 1.008 29 T CB 1.324 70.144 68.868 -0.080 0.000 1.259 29 T HN 0.828 nan 8.240 nan 0.000 0.520 30 Y N 0.784 120.805 120.300 -0.465 0.000 2.241 30 Y HA 0.076 4.626 4.550 -0.000 0.000 0.286 30 Y C 2.667 177.973 175.900 -0.990 0.000 1.166 30 Y CA 2.098 59.777 58.100 -0.701 0.000 1.203 30 Y CB -0.640 37.305 38.460 -0.858 0.000 0.977 30 Y HN 0.880 nan 8.280 nan 0.000 0.529 31 G N -1.279 106.896 108.800 -1.041 0.000 2.880 31 G HA2 0.085 4.045 3.960 -0.000 0.000 0.209 31 G HA3 0.085 4.045 3.960 -0.000 0.000 0.209 31 G C 0.498 175.260 174.900 -0.229 0.000 1.157 31 G CA 0.096 44.632 45.100 -0.941 0.000 0.779 31 G HN 0.227 nan 8.290 nan 0.000 0.539 35 C N 0.921 120.217 119.300 -0.007 0.000 2.887 35 C HA 0.268 4.728 4.460 -0.000 0.000 0.379 35 C C 1.474 176.475 174.990 0.018 0.000 1.064 35 C CA -0.243 58.790 59.018 0.025 0.000 1.282 35 C CB 0.254 28.001 27.740 0.011 0.000 1.749 35 C HN 0.696 nan 8.230 nan 0.000 0.489 36 E N 2.218 122.463 120.200 0.075 0.000 2.072 36 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 36 E C 1.345 177.967 176.600 0.037 0.000 0.985 36 E CA 1.332 57.802 56.400 0.116 0.000 0.801 36 E CB -0.017 29.852 29.700 0.283 0.000 0.750 36 E HN 0.829 nan 8.360 nan 0.000 0.452 37 F N 1.438 121.371 119.950 -0.028 0.000 2.065 37 F HA -0.330 4.197 4.527 0.000 0.000 0.298 37 F C 2.342 178.089 175.800 -0.087 0.000 1.112 37 F CA 1.825 59.802 58.000 -0.039 0.000 1.212 37 F CB -0.765 38.215 39.000 -0.034 0.000 0.975 37 F HN 0.042 nan 8.300 nan 0.000 0.476 38 Y N 1.176 121.305 120.300 -0.286 0.000 2.151 38 Y HA -0.031 4.519 4.550 0.000 0.000 0.284 38 Y C 1.683 177.336 175.900 -0.410 0.000 1.166 38 Y CA 0.898 58.751 58.100 -0.412 0.000 1.163 38 Y CB -1.194 37.105 38.460 -0.267 0.000 0.974 38 Y HN 0.062 nan 8.280 nan 0.000 0.511 42 K N 1.346 121.592 120.400 -0.257 0.000 2.057 42 K HA 0.069 4.389 4.320 -0.000 0.000 0.207 42 K C 2.274 178.802 176.600 -0.120 0.000 1.049 42 K CA 1.141 57.311 56.287 -0.195 0.000 0.931 42 K CB -0.002 32.284 32.500 -0.356 0.000 0.714 42 K HN -0.010 nan 8.250 nan 0.000 0.440 43 L N 1.167 122.322 121.223 -0.113 0.000 1.994 43 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 43 L C 1.866 178.716 176.870 -0.035 0.000 1.071 43 L CA 1.088 55.899 54.840 -0.048 0.000 0.745 43 L CB -0.557 41.498 42.059 -0.007 0.000 0.892 43 L HN 0.181 nan 8.230 nan 0.000 0.431 44 N N 0.390 119.067 118.700 -0.039 0.000 2.258 44 N HA -0.146 4.594 4.740 -0.000 0.000 0.187 44 N C 1.434 176.933 175.510 -0.019 0.000 1.012 44 N CA 1.383 54.419 53.050 -0.023 0.000 0.870 44 N CB -0.403 38.070 38.487 -0.022 0.000 0.977 44 N HN 0.503 nan 8.380 nan 0.000 0.434 45 G N 0.188 108.971 108.800 -0.028 0.000 2.137 45 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 45 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 45 G C 0.788 175.678 174.900 -0.016 0.000 1.002 45 G CA 0.284 45.369 45.100 -0.026 0.000 0.702 45 G HN 0.418 nan 8.290 nan 0.000 0.515 46 R N -1.326 119.177 120.500 0.006 0.000 2.312 46 R HA 0.193 4.533 4.340 -0.000 0.000 0.205 46 R C 0.354 176.730 176.300 0.126 0.000 0.904 46 R CA 0.105 56.233 56.100 0.046 0.000 1.052 46 R CB 0.594 30.926 30.300 0.053 0.000 1.014 46 R HN 0.463 nan 8.270 nan 0.000 0.503 47 W N 1.412 122.631 121.300 -0.136 0.000 2.756 47 W HA 0.319 4.979 4.660 0.000 0.000 0.333 47 W C -1.591 174.860 176.519 -0.114 0.000 1.025 47 W CA -0.371 56.893 57.345 -0.134 0.000 1.246 47 W CB 1.404 30.770 29.460 -0.155 0.000 1.358 47 W HN -0.135 nan 8.180 nan 0.000 0.444 48 E N 3.340 123.166 120.200 -0.622 0.000 2.171 48 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 48 E C -0.576 175.632 176.600 -0.653 0.000 0.916 48 E CA -0.583 55.543 56.400 -0.457 0.000 0.774 48 E CB 1.822 31.353 29.700 -0.282 0.000 1.128 48 E HN 0.400 nan 8.360 nan 0.000 0.403 49 D N 1.663 121.893 120.400 -0.283 0.000 2.414 49 D HA 0.383 5.023 4.640 -0.000 0.000 0.242 49 D C 0.599 176.816 176.300 -0.139 0.000 1.129 49 D CA 0.631 54.567 54.000 -0.107 0.000 0.885 49 D CB 0.903 41.778 40.800 0.125 0.000 1.198 49 D HN 0.792 nan 8.370 nan 0.000 0.437 50 E N 1.007 121.147 120.200 -0.099 0.000 2.406 50 E HA 0.366 4.716 4.350 -0.000 0.000 0.258 50 E C 0.540 177.139 176.600 -0.003 0.000 1.043 50 E CA -0.473 55.894 56.400 -0.055 0.000 0.929 50 E CB -0.573 29.117 29.700 -0.016 0.000 0.969 50 E HN 0.552 nan 8.360 nan 0.000 0.462 51 K N 1.869 122.264 120.400 -0.009 0.000 2.489 51 K HA 0.430 4.750 4.320 -0.000 0.000 0.278 51 K C 0.615 177.242 176.600 0.045 0.000 1.000 51 K CA 0.286 56.586 56.287 0.021 0.000 1.012 51 K CB 0.125 32.633 32.500 0.013 0.000 0.903 51 K HN 1.374 nan 8.250 nan 0.000 0.485 52 S N 0.712 116.449 115.700 0.061 0.000 2.565 52 S HA 0.351 4.821 4.470 -0.000 0.000 0.290 52 S C 1.269 175.913 174.600 0.073 0.000 1.150 52 S CA 0.048 58.284 58.200 0.060 0.000 1.058 52 S CB 1.610 64.841 63.200 0.051 0.000 1.032 52 S HN 0.582 nan 8.310 nan 0.000 0.510 53 T N 2.543 117.129 114.554 0.054 0.000 2.699 53 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 53 T C 2.146 176.833 174.700 -0.022 0.000 1.036 53 T CA 1.985 64.103 62.100 0.031 0.000 1.147 53 T CB -0.871 67.980 68.868 -0.027 0.000 0.862 53 T HN 0.879 nan 8.240 nan 0.000 0.446 54 A N 0.935 123.740 122.820 -0.025 0.000 1.877 54 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 54 A C 2.327 179.908 177.584 -0.005 0.000 1.186 54 A CA 1.268 53.279 52.037 -0.044 0.000 0.620 54 A CB -0.816 18.156 19.000 -0.046 0.000 0.822 54 A HN 0.473 nan 8.150 nan 0.000 0.443 55 L N -0.817 120.430 121.223 0.039 0.000 2.056 55 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 55 L C 2.592 179.545 176.870 0.139 0.000 1.078 55 L CA 0.909 55.794 54.840 0.075 0.000 0.749 55 L CB -0.441 41.665 42.059 0.079 0.000 0.901 55 L HN 0.367 nan 8.230 nan 0.000 0.433 56 L N -1.166 120.175 121.223 0.197 0.000 2.017 56 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 56 L C 2.545 179.663 176.870 0.412 0.000 1.073 56 L CA 0.946 56.013 54.840 0.379 0.000 0.745 56 L CB -0.529 41.798 42.059 0.446 0.000 0.894 56 L HN 0.037 nan 8.230 nan 0.000 0.432 57 V N 0.346 120.348 119.914 0.147 0.000 2.231 57 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 57 V C 2.623 178.766 176.094 0.082 0.000 1.054 57 V CA 2.300 64.583 62.300 -0.029 0.000 1.015 57 V CB -1.387 30.278 31.823 -0.264 0.000 0.638 57 V HN 0.614 nan 8.190 nan 0.000 0.444 58 G N -1.130 107.702 108.800 0.053 0.000 2.469 58 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 58 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 58 G C 1.827 176.764 174.900 0.062 0.000 1.150 58 G CA 1.304 46.438 45.100 0.058 0.000 0.763 58 G HN 0.521 nan 8.290 nan 0.000 0.561 59 S N -0.712 115.022 115.700 0.056 0.000 2.423 59 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 59 S C 1.855 176.172 174.600 -0.472 0.000 1.014 59 S CA 0.764 58.913 58.200 -0.086 0.000 0.965 59 S CB -0.311 62.931 63.200 0.071 0.000 0.785 59 S HN 0.541 nan 8.310 nan 0.000 0.495 60 Y N 2.087 122.093 120.300 -0.490 0.000 2.181 60 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 60 Y C 2.148 177.913 175.900 -0.225 0.000 1.146 60 Y CA 1.249 59.035 58.100 -0.523 0.000 1.164 60 Y CB -0.340 38.123 38.460 0.004 0.000 0.982 60 Y HN 0.032 nan 8.280 nan 0.000 0.515 61 V N 0.252 120.251 119.914 0.141 0.000 2.358 61 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 61 V C 2.009 178.249 176.094 0.242 0.000 1.047 61 V CA 2.046 64.466 62.300 0.200 0.000 1.035 61 V CB -0.647 31.319 31.823 0.238 0.000 0.658 61 V HN 0.376 nan 8.190 nan 0.000 0.452 62 D N -0.083 120.398 120.400 0.134 0.000 2.116 62 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 62 D C 2.435 178.780 176.300 0.075 0.000 0.998 62 D CA 1.934 56.020 54.000 0.142 0.000 0.836 62 D CB -0.308 40.530 40.800 0.063 0.000 0.951 62 D HN 0.378 nan 8.370 nan 0.000 0.449 63 S N -0.918 114.715 115.700 -0.111 0.000 2.382 63 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 63 S C 1.942 176.456 174.600 -0.144 0.000 1.027 63 S CA 0.805 58.908 58.200 -0.160 0.000 0.991 63 S CB -0.410 62.580 63.200 -0.351 0.000 0.823 63 S HN 0.336 nan 8.310 nan 0.000 0.469 64 Y N 1.076 121.209 120.300 -0.279 0.000 2.128 64 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 64 Y C 1.629 177.352 175.900 -0.295 0.000 1.154 64 Y CA 1.993 59.885 58.100 -0.347 0.000 1.149 64 Y CB -0.705 37.471 38.460 -0.473 0.000 0.976 64 Y HN 0.341 nan 8.280 nan 0.000 0.505 65 F N 0.492 120.380 119.950 -0.103 0.000 2.325 65 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 65 F C 2.486 178.195 175.800 -0.153 0.000 1.090 65 F CA 1.616 59.531 58.000 -0.142 0.000 1.392 65 F CB -0.445 38.572 39.000 0.027 0.000 1.053 65 F HN 0.191 nan 8.300 nan 0.000 0.521 66 E N 0.101 120.317 120.200 0.026 0.000 2.371 66 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 66 E C 1.459 178.019 176.600 -0.067 0.000 1.012 66 E CA 0.640 57.037 56.400 -0.005 0.000 0.860 66 E CB -0.096 29.614 29.700 0.016 0.000 0.811 66 E HN 0.326 nan 8.360 nan 0.000 0.502 67 G N 1.261 109.972 108.800 -0.148 0.000 2.212 67 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.255 67 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.255 67 G C 0.407 175.258 174.900 -0.082 0.000 1.062 67 G CA 0.609 45.618 45.100 -0.152 0.000 0.815 67 G HN 0.449 nan 8.290 nan 0.000 0.497 68 S N -1.588 114.073 115.700 -0.065 0.000 2.843 68 S HA 0.442 4.911 4.470 -0.000 0.000 0.249 68 S C 1.480 176.088 174.600 0.012 0.000 1.047 68 S CA 0.476 58.671 58.200 -0.008 0.000 1.042 68 S CB 0.651 63.866 63.200 0.025 0.000 0.936 68 S HN 0.698 nan 8.310 nan 0.000 0.531 69 L N 2.315 123.513 121.223 -0.042 0.000 2.109 69 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 69 L C 1.895 178.794 176.870 0.050 0.000 1.086 69 L CA 1.999 56.808 54.840 -0.050 0.000 0.760 69 L CB -0.846 41.133 42.059 -0.133 0.000 0.910 69 L HN 0.418 nan 8.230 nan 0.000 0.437 70 D N -1.426 118.997 120.400 0.038 0.000 2.123 70 D HA -0.276 4.364 4.640 -0.000 0.000 0.196 70 D C 2.133 178.478 176.300 0.075 0.000 0.992 70 D CA 1.236 55.270 54.000 0.057 0.000 0.833 70 D CB 0.114 40.932 40.800 0.030 0.000 0.954 70 D HN 0.325 nan 8.370 nan 0.000 0.455 71 Q N -1.042 118.803 119.800 0.075 0.000 2.187 71 Q HA -0.018 4.322 4.340 -0.000 0.000 0.199 71 Q C 1.715 177.776 176.000 0.100 0.000 0.957 71 Q CA 0.839 56.685 55.803 0.072 0.000 0.857 71 Q CB -0.567 28.209 28.738 0.064 0.000 0.929 71 Q HN 0.421 nan 8.270 nan 0.000 0.453 72 F N 0.853 120.804 119.950 0.001 0.000 2.126 72 F HA -0.188 4.340 4.527 0.000 0.000 0.299 72 F C 1.705 177.524 175.800 0.032 0.000 1.096 72 F CA 1.710 59.715 58.000 0.008 0.000 1.255 72 F CB 0.037 39.022 39.000 -0.025 0.000 0.997 72 F HN 0.010 nan 8.300 nan 0.000 0.479 73 K N 0.063 120.555 120.400 0.155 0.000 2.057 73 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 73 K C 2.081 178.731 176.600 0.084 0.000 1.049 73 K CA 1.615 58.001 56.287 0.164 0.000 0.931 73 K CB -0.171 32.522 32.500 0.322 0.000 0.714 73 K HN 0.214 nan 8.250 nan 0.000 0.440 74 K N 0.720 121.142 120.400 0.038 0.000 2.057 74 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 74 K C 1.424 177.993 176.600 -0.051 0.000 1.049 74 K CA 1.576 57.862 56.287 -0.001 0.000 0.931 74 K CB 0.050 32.550 32.500 -0.000 0.000 0.714 74 K HN 0.106 nan 8.250 nan 0.000 0.440 75 D N 0.129 120.463 120.400 -0.110 0.000 2.347 75 D HA -0.028 4.612 4.640 -0.000 0.000 0.215 75 D C 0.066 176.238 176.300 -0.213 0.000 0.976 75 D CA 0.733 54.646 54.000 -0.144 0.000 0.884 75 D CB 0.121 40.835 40.800 -0.144 0.000 0.915 75 D HN 0.172 nan 8.370 nan 0.000 0.526 76 N N 1.075 119.600 118.700 -0.291 0.000 2.679 76 N HA 0.095 4.835 4.740 -0.000 0.000 0.302 76 N C -2.065 173.353 175.510 -0.154 0.000 1.941 76 N CA -0.854 52.008 53.050 -0.313 0.000 0.875 76 N CB 1.882 39.986 38.487 -0.638 0.000 1.278 76 N HN 0.057 nan 8.380 nan 0.000 0.490 77 P HA -0.164 nan 4.420 nan 0.000 0.226 77 P C 1.055 178.416 177.300 0.102 0.000 1.146 77 P CA 1.245 64.414 63.100 0.115 0.000 0.773 77 P CB 0.339 32.065 31.700 0.044 0.000 0.772 78 E N 0.934 121.120 120.200 -0.024 0.000 2.511 78 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 78 E C 1.864 178.394 176.600 -0.118 0.000 1.066 78 E CA 0.375 56.754 56.400 -0.034 0.000 0.871 78 E CB -1.123 28.560 29.700 -0.028 0.000 0.863 78 E HN 0.444 nan 8.360 nan 0.000 0.520 79 I N -2.722 117.646 120.570 -0.335 0.000 3.291 79 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 79 I C -0.125 175.560 176.117 -0.720 0.000 1.294 79 I CA -0.033 60.799 61.300 -0.780 0.000 1.428 79 I CB -0.257 36.848 38.000 -1.492 0.000 1.070 79 I HN -0.266 nan 8.210 nan 0.000 0.478 80 F N 1.941 121.800 119.950 -0.152 0.000 2.492 80 F HA 0.426 4.953 4.527 0.000 0.000 0.327 80 F C 1.180 176.961 175.800 -0.032 0.000 1.079 80 F CA -0.893 57.063 58.000 -0.072 0.000 0.967 80 F CB 1.377 40.343 39.000 -0.057 0.000 1.169 80 F HN -0.087 nan 8.300 nan 0.000 0.472 81 T N -1.298 113.370 114.554 0.190 0.000 2.802 81 T HA 0.007 4.357 4.350 -0.000 0.000 0.305 81 T C 0.922 175.683 174.700 0.101 0.000 1.053 81 T CA -0.551 61.617 62.100 0.113 0.000 1.058 81 T CB 0.985 69.904 68.868 0.086 0.000 0.988 81 T HN 0.669 nan 8.240 nan 0.000 0.539 82 Q N 0.883 120.719 119.800 0.060 0.000 2.226 82 Q HA -0.124 4.215 4.340 -0.000 0.000 0.204 82 Q C 2.565 178.579 176.000 0.024 0.000 0.975 82 Q CA 2.121 57.946 55.803 0.036 0.000 0.866 82 Q CB -0.664 28.088 28.738 0.024 0.000 0.915 82 Q HN 0.947 nan 8.270 nan 0.000 0.440 83 K N -0.314 120.105 120.400 0.032 0.000 2.432 83 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 83 K C 1.478 178.086 176.600 0.015 0.000 1.038 83 K CA 1.380 57.679 56.287 0.021 0.000 0.986 83 K CB -0.324 32.191 32.500 0.025 0.000 0.782 83 K HN 0.532 nan 8.250 nan 0.000 0.485 84 G N 0.061 108.879 108.800 0.030 0.000 2.284 84 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.201 84 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.201 84 G C -0.003 174.951 174.900 0.089 0.000 0.998 84 G CA 0.071 45.167 45.100 -0.006 0.000 0.651 84 G HN 0.700 nan 8.290 nan 0.000 0.489 85 E N 1.128 121.416 120.200 0.146 0.000 2.313 85 E HA 0.697 5.047 4.350 -0.000 0.000 0.272 85 E C 0.449 177.214 176.600 0.276 0.000 1.038 85 E CA -0.890 55.626 56.400 0.193 0.000 0.863 85 E CB 1.446 31.209 29.700 0.106 0.000 1.060 85 E HN 0.263 nan 8.360 nan 0.000 0.402 86 L N 2.482 123.850 121.223 0.241 0.000 2.499 86 L HA 0.022 4.362 4.340 -0.000 0.000 0.273 86 L C 0.656 177.557 176.870 0.051 0.000 1.195 86 L CA 0.208 55.065 54.840 0.029 0.000 0.882 86 L CB 0.251 42.303 42.059 -0.013 0.000 1.133 86 L HN 0.475 nan 8.230 nan 0.000 0.483 87 K N 2.087 122.516 120.400 0.049 0.000 2.336 87 K HA 0.076 4.396 4.320 -0.000 0.000 0.262 87 K C 1.050 177.716 176.600 0.110 0.000 0.992 87 K CA 0.174 56.531 56.287 0.117 0.000 0.927 87 K CB 0.605 33.209 32.500 0.174 0.000 0.956 87 K HN 0.742 nan 8.250 nan 0.000 0.495 88 A N 2.589 125.429 122.820 0.033 0.000 1.978 88 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 88 A C 1.574 179.091 177.584 -0.111 0.000 1.170 88 A CA 1.563 53.584 52.037 -0.028 0.000 0.636 88 A CB -0.437 18.543 19.000 -0.033 0.000 0.810 88 A HN 0.767 nan 8.150 nan 0.000 0.448 89 N N -0.870 117.711 118.700 -0.200 0.000 2.244 89 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 89 N C 1.300 176.418 175.510 -0.653 0.000 1.016 89 N CA 1.580 54.361 53.050 -0.448 0.000 0.866 89 N CB -0.370 37.734 38.487 -0.639 0.000 0.980 89 N HN 0.591 nan 8.380 nan 0.000 0.430 90 F N 1.553 121.344 119.950 -0.266 0.000 2.335 90 F HA 0.133 4.660 4.527 0.001 0.000 0.296 90 F C 2.331 177.911 175.800 -0.366 0.000 1.091 90 F CA 0.425 58.149 58.000 -0.460 0.000 1.399 90 F CB -0.144 38.483 39.000 -0.622 0.000 1.067 90 F HN -0.167 nan 8.300 nan 0.000 0.520 91 K N 0.333 120.689 120.400 -0.074 0.000 2.103 91 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 91 K C 2.114 178.656 176.600 -0.097 0.000 1.048 91 K CA 1.534 57.784 56.287 -0.062 0.000 0.930 91 K CB -0.298 32.187 32.500 -0.026 0.000 0.716 91 K HN 0.329 nan 8.250 nan 0.000 0.444 92 Q N 0.643 120.362 119.800 -0.135 0.000 2.079 92 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 92 Q C 2.094 178.003 176.000 -0.151 0.000 0.974 92 Q CA 1.376 57.096 55.803 -0.137 0.000 0.840 92 Q CB -0.133 28.513 28.738 -0.152 0.000 0.898 92 Q HN 0.321 nan 8.270 nan 0.000 0.430 93 A N 1.389 124.081 122.820 -0.212 0.000 1.915 93 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 93 A C 1.803 179.332 177.584 -0.092 0.000 1.198 93 A CA 2.074 54.014 52.037 -0.163 0.000 0.647 93 A CB -0.768 18.088 19.000 -0.239 0.000 0.825 93 A HN 0.612 nan 8.150 nan 0.000 0.456 94 E N -0.683 119.465 120.200 -0.086 0.000 2.150 94 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 94 E C 1.978 178.514 176.600 -0.105 0.000 0.985 94 E CA 1.128 57.483 56.400 -0.075 0.000 0.814 94 E CB -0.202 29.482 29.700 -0.028 0.000 0.752 94 E HN 0.773 nan 8.360 nan 0.000 0.466 95 E N 0.743 120.888 120.200 -0.092 0.000 2.077 95 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 95 E C 2.130 178.673 176.600 -0.095 0.000 0.989 95 E CA 0.821 57.169 56.400 -0.086 0.000 0.800 95 E CB -0.049 29.605 29.700 -0.076 0.000 0.746 95 E HN 0.252 nan 8.360 nan 0.000 0.452 96 I N 0.774 121.286 120.570 -0.097 0.000 2.179 96 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 96 I C 2.312 178.365 176.117 -0.107 0.000 1.088 96 I CA 0.989 62.231 61.300 -0.097 0.000 1.357 96 I CB -0.223 37.728 38.000 -0.081 0.000 1.051 96 I HN 0.113 nan 8.210 nan 0.000 0.409 97 I N 0.893 121.393 120.570 -0.118 0.000 2.208 97 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 97 I C 2.769 178.789 176.117 -0.162 0.000 1.097 97 I CA 1.527 62.728 61.300 -0.166 0.000 1.363 97 I CB -0.460 37.288 38.000 -0.421 0.000 1.051 97 I HN 0.207 nan 8.210 nan 0.000 0.413 98 A N 0.489 123.214 122.820 -0.159 0.000 1.972 98 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 98 A C 2.301 179.832 177.584 -0.089 0.000 1.169 98 A CA 1.781 53.750 52.037 -0.113 0.000 0.635 98 A CB -0.479 18.465 19.000 -0.094 0.000 0.810 98 A HN 0.299 nan 8.150 nan 0.000 0.446 99 R N 0.362 120.800 120.500 -0.104 0.000 2.075 99 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 99 R C 1.729 177.936 176.300 -0.155 0.000 1.126 99 R CA 1.784 57.819 56.100 -0.109 0.000 0.963 99 R CB -0.834 29.400 30.300 -0.110 0.000 0.858 99 R HN 0.529 nan 8.270 nan 0.000 0.435 100 I N 0.565 120.995 120.570 -0.232 0.000 2.208 100 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 100 I C 2.062 178.088 176.117 -0.151 0.000 1.097 100 I CA 1.753 62.814 61.300 -0.399 0.000 1.363 100 I CB -0.310 37.447 38.000 -0.404 0.000 1.051 100 I HN 0.339 nan 8.210 nan 0.000 0.413 101 E N 0.560 120.739 120.200 -0.035 0.000 2.204 101 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 101 E C 1.984 178.603 176.600 0.031 0.000 0.989 101 E CA 0.707 57.135 56.400 0.047 0.000 0.824 101 E CB -0.048 29.681 29.700 0.049 0.000 0.756 101 E HN 0.540 nan 8.360 nan 0.000 0.477 102 R N 0.873 121.372 120.500 -0.002 0.000 2.313 102 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 102 R C -0.198 176.120 176.300 0.030 0.000 0.958 102 R CA 0.349 56.456 56.100 0.012 0.000 1.047 102 R CB -0.066 30.232 30.300 -0.003 0.000 0.955 102 R HN -0.112 nan 8.270 nan 0.000 0.481 103 D N 1.200 121.624 120.400 0.040 0.000 2.443 103 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 103 D C 0.339 176.733 176.300 0.157 0.000 1.097 103 D CA -0.403 53.657 54.000 0.099 0.000 0.865 103 D CB 1.296 42.163 40.800 0.112 0.000 1.034 103 D HN 0.095 nan 8.370 nan 0.000 0.511 104 E N 2.200 122.486 120.200 0.144 0.000 2.085 104 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 104 E C 0.947 177.660 176.600 0.188 0.000 0.994 104 E CA 0.978 57.463 56.400 0.143 0.000 0.801 104 E CB -0.057 29.712 29.700 0.115 0.000 0.743 104 E HN 0.650 nan 8.360 nan 0.000 0.453 105 Y N 0.680 121.049 120.300 0.115 0.000 2.145 105 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 105 Y C 1.147 177.175 175.900 0.213 0.000 1.145 105 Y CA 0.978 59.159 58.100 0.135 0.000 1.148 105 Y CB -0.317 38.208 38.460 0.108 0.000 0.981 105 Y HN -0.072 nan 8.280 nan 0.000 0.507 112 G N 1.358 110.105 108.800 -0.089 0.000 2.621 112 G HA2 0.505 4.465 3.960 -0.000 0.000 0.271 112 G HA3 0.505 4.465 3.960 -0.000 0.000 0.271 112 G C -0.310 174.565 174.900 -0.042 0.000 1.236 112 G CA -0.640 44.404 45.100 -0.093 0.000 0.958 112 G HN 0.493 nan 8.290 nan 0.000 0.512 113 Q N -0.610 119.167 119.800 -0.038 0.000 2.369 113 Q HA 0.157 4.497 4.340 -0.000 0.000 0.295 113 Q C -0.590 175.441 176.000 0.053 0.000 1.075 113 Q CA 0.478 56.292 55.803 0.019 0.000 0.941 113 Q CB 0.435 29.208 28.738 0.058 0.000 1.260 113 Q HN 0.126 nan 8.270 nan 0.000 0.417 114 K N 2.403 122.825 120.400 0.037 0.000 2.235 114 K HA 0.109 4.429 4.320 -0.000 0.000 0.266 114 K C -0.926 175.685 176.600 0.020 0.000 0.980 114 K CA -0.336 55.972 56.287 0.035 0.000 0.849 114 K CB 1.191 33.711 32.500 0.034 0.000 1.098 114 K HN 0.371 nan 8.250 nan 0.000 0.445 115 Q N 0.066 119.873 119.800 0.012 0.000 2.452 115 Q HA -0.160 4.180 4.340 -0.000 0.000 0.318 115 Q C -0.803 175.145 176.000 -0.087 0.000 1.386 115 Q CA 0.443 56.222 55.803 -0.040 0.000 0.872 115 Q CB -2.058 26.657 28.738 -0.037 0.000 1.151 115 Q HN 0.357 nan 8.270 nan 0.000 0.417 116 V N 1.730 121.602 119.914 -0.069 0.000 2.455 116 V HA 0.290 4.409 4.120 -0.000 0.000 0.273 116 V C 1.342 177.322 176.094 -0.190 0.000 1.045 116 V CA -0.078 62.170 62.300 -0.086 0.000 0.976 116 V CB 0.773 32.589 31.823 -0.011 0.000 0.993 116 V HN 0.289 nan 8.190 nan 0.000 0.475 120 G N 0.874 109.729 108.800 0.093 0.000 2.619 120 G HA2 0.678 4.638 3.960 -0.000 0.000 0.305 120 G HA3 0.678 4.638 3.960 -0.000 0.000 0.305 120 G C -2.237 172.746 174.900 0.138 0.000 1.330 120 G CA -0.730 44.410 45.100 0.067 0.000 0.789 120 G HN 0.578 nan 8.290 nan 0.000 0.487 121 E N 0.014 120.242 120.200 0.047 0.000 2.234 121 E HA 0.623 4.973 4.350 -0.000 0.000 0.266 121 E C -1.351 175.205 176.600 -0.074 0.000 0.877 121 E CA -0.552 55.892 56.400 0.072 0.000 0.758 121 E CB 2.818 32.541 29.700 0.038 0.000 1.170 121 E HN 0.333 nan 8.360 nan 0.000 0.415 122 L N 2.739 123.946 121.223 -0.026 0.000 2.543 122 L HA 0.252 4.592 4.340 -0.000 0.000 0.265 122 L C -0.786 176.065 176.870 -0.033 0.000 0.945 122 L CA -0.821 53.776 54.840 -0.405 0.000 0.869 122 L CB 1.304 42.742 42.059 -1.034 0.000 1.294 122 L HN 0.532 nan 8.230 nan 0.000 0.405 123 F N 2.629 122.630 119.950 0.084 0.000 3.100 123 F HA -0.245 4.282 4.527 -0.000 0.000 0.283 123 F C 1.250 177.126 175.800 0.127 0.000 0.900 123 F CA 1.314 59.372 58.000 0.097 0.000 1.010 123 F CB -2.069 36.996 39.000 0.107 0.000 1.029 123 F HN 0.826 nan 8.300 nan 0.000 0.637 124 G N -2.314 106.632 108.800 0.244 0.000 2.481 124 G HA2 0.306 4.266 3.960 -0.000 0.000 0.200 124 G HA3 0.306 4.266 3.960 -0.000 0.000 0.200 124 G C 0.187 175.156 174.900 0.115 0.000 1.012 124 G CA -0.046 45.146 45.100 0.153 0.000 0.676 124 G HN 1.435 nan 8.290 nan 0.000 0.488 125 A N 0.212 123.134 122.820 0.170 0.000 2.346 125 A HA 0.820 5.140 4.320 -0.000 0.000 0.313 125 A C -0.000 177.685 177.584 0.169 0.000 1.140 125 A CA -0.352 51.727 52.037 0.070 0.000 0.826 125 A CB 0.957 19.897 19.000 -0.100 0.000 1.332 125 A HN 0.319 nan 8.150 nan 0.000 0.457 126 K N -0.207 120.234 120.400 0.068 0.000 2.237 126 K HA 0.308 4.628 4.320 -0.000 0.000 0.270 126 K C -1.436 175.317 176.600 0.256 0.000 1.015 126 K CA 0.387 56.781 56.287 0.179 0.000 0.949 126 K CB 0.648 33.156 32.500 0.014 0.000 0.976 126 K HN 0.596 nan 8.250 nan 0.000 0.472 127 W N 1.425 122.830 121.300 0.176 0.000 2.820 127 W HA 0.372 5.032 4.660 0.000 0.000 0.350 127 W C -0.496 176.079 176.519 0.093 0.000 1.116 127 W CA -0.637 56.795 57.345 0.145 0.000 1.146 127 W CB 1.209 30.695 29.460 0.043 0.000 1.433 127 W HN 0.436 nan 8.180 nan 0.000 0.561 128 K N 1.308 121.853 120.400 0.242 0.000 2.426 128 K HA 0.883 5.203 4.320 -0.000 0.000 0.251 128 K C -1.069 175.621 176.600 0.149 0.000 0.941 128 K CA -0.898 55.397 56.287 0.013 0.000 0.808 128 K CB 2.440 34.770 32.500 -0.283 0.000 1.265 128 K HN 0.565 nan 8.250 nan 0.000 0.432 129 I N -2.129 118.470 120.570 0.048 0.000 2.969 129 I HA 0.657 4.827 4.170 -0.000 0.000 0.307 129 I C -1.137 174.846 176.117 -0.222 0.000 1.149 129 I CA -0.877 60.345 61.300 -0.130 0.000 1.008 129 I CB 2.494 40.167 38.000 -0.544 0.000 1.232 129 I HN 0.806 nan 8.210 nan 0.000 0.435 133 S N 0.170 115.912 115.700 0.071 0.000 2.775 133 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 133 S C -2.004 172.670 174.600 0.124 0.000 1.156 133 S CA -0.547 57.683 58.200 0.050 0.000 1.081 133 S CB 0.368 63.550 63.200 -0.031 0.000 1.054 133 S HN 0.161 nan 8.310 nan 0.000 0.482 134 Y N 5.874 126.167 120.300 -0.010 0.000 2.328 134 Y HA 0.689 5.238 4.550 -0.000 0.000 0.337 134 Y C -1.189 174.695 175.900 -0.027 0.000 0.966 134 Y CA -1.315 56.785 58.100 0.000 0.000 1.136 134 Y CB 0.809 39.270 38.460 0.001 0.000 1.170 134 Y HN 0.612 nan 8.280 nan 0.000 0.470 135 I N 9.797 130.194 120.570 -0.288 0.000 2.330 135 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 135 I C -2.333 173.435 176.117 -0.582 0.000 1.025 135 I CA -2.202 58.857 61.300 -0.401 0.000 1.197 135 I CB 1.211 39.062 38.000 -0.249 0.000 1.358 135 I HN 0.518 nan 8.210 nan 0.000 0.467 136 P HA 0.080 nan 4.420 nan 0.000 0.267 136 P C 0.925 178.086 177.300 -0.232 0.000 1.205 136 P CA 0.499 63.219 63.100 -0.634 0.000 0.765 136 P CB 0.710 32.150 31.700 -0.433 0.000 0.828 137 G N 1.859 110.615 108.800 -0.074 0.000 2.168 137 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 137 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 137 G C 0.527 175.414 174.900 -0.021 0.000 0.977 137 G CA 0.490 45.578 45.100 -0.019 0.000 0.659 137 G HN 0.620 nan 8.290 nan 0.000 0.533 138 V N -4.557 115.335 119.914 -0.037 0.000 3.141 138 V HA 0.875 4.994 4.120 -0.000 0.000 0.225 138 V C 0.588 176.707 176.094 0.042 0.000 1.352 138 V CA 1.450 63.733 62.300 -0.029 0.000 1.316 138 V CB 0.744 32.502 31.823 -0.109 0.000 1.126 138 V HN 2.206 nan 8.190 nan 0.000 0.493 139 A N -0.069 122.789 122.820 0.062 0.000 2.599 139 A HA 0.779 5.099 4.320 -0.000 0.000 0.294 139 A C -1.581 176.152 177.584 0.249 0.000 1.055 139 A CA -0.441 51.709 52.037 0.189 0.000 0.683 139 A CB 1.070 20.168 19.000 0.163 0.000 1.278 139 A HN 0.480 nan 8.150 nan 0.000 0.412 140 I N 1.344 122.112 120.570 0.330 0.000 2.362 140 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 140 I C -0.748 175.498 176.117 0.214 0.000 0.994 140 I CA -0.882 60.632 61.300 0.356 0.000 1.158 140 I CB 1.804 40.096 38.000 0.486 0.000 1.315 140 I HN 0.337 nan 8.210 nan 0.000 0.451 141 V N 4.516 124.509 119.914 0.132 0.000 2.604 141 V HA 0.400 4.520 4.120 -0.000 0.000 0.305 141 V C -0.945 175.132 176.094 -0.029 0.000 1.043 141 V CA -0.567 61.717 62.300 -0.026 0.000 0.888 141 V CB 2.193 34.008 31.823 -0.012 0.000 0.995 141 V HN 0.666 nan 8.190 nan 0.000 0.429 142 D N 2.530 122.834 120.400 -0.161 0.000 2.492 142 D HA 0.547 5.187 4.640 -0.000 0.000 0.248 142 D C -0.972 175.274 176.300 -0.089 0.000 1.101 142 D CA -0.427 53.547 54.000 -0.043 0.000 0.840 142 D CB 1.819 42.640 40.800 0.034 0.000 1.209 142 D HN 0.436 nan 8.370 nan 0.000 0.524 143 L N 3.639 124.837 121.223 -0.042 0.000 2.305 143 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 143 L C -0.866 175.995 176.870 -0.015 0.000 1.085 143 L CA 0.231 55.058 54.840 -0.022 0.000 0.813 143 L CB 0.383 42.437 42.059 -0.008 0.000 1.157 143 L HN 0.320 nan 8.230 nan 0.000 0.436 144 K N 4.479 124.868 120.400 -0.018 0.000 2.443 144 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 144 K C -1.244 175.340 176.600 -0.027 0.000 0.933 144 K CA -0.796 55.460 56.287 -0.052 0.000 0.792 144 K CB 2.393 34.812 32.500 -0.134 0.000 1.185 144 K HN 0.382 nan 8.250 nan 0.000 0.425 148 S N -1.093 114.554 115.700 -0.088 0.000 2.543 148 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 148 S C 0.215 174.702 174.600 -0.187 0.000 1.148 148 S CA -0.380 57.766 58.200 -0.091 0.000 0.914 148 S CB 1.114 64.296 63.200 -0.030 0.000 1.096 148 S HN 0.333 nan 8.310 nan 0.000 0.471 149 I N 2.413 122.882 120.570 -0.169 0.000 2.494 149 I HA -0.030 4.140 4.170 -0.000 0.000 0.250 149 I C 2.409 178.568 176.117 0.071 0.000 1.112 149 I CA 1.292 62.486 61.300 -0.175 0.000 1.438 149 I CB -0.109 37.861 38.000 -0.050 0.000 1.111 149 I HN 0.811 nan 8.210 nan 0.000 0.431 150 T N -3.047 111.536 114.554 0.049 0.000 3.067 150 T HA 0.049 4.399 4.350 -0.000 0.000 0.257 150 T C 0.639 175.371 174.700 0.054 0.000 1.105 150 T CA -0.104 62.037 62.100 0.068 0.000 1.104 150 T CB -0.397 68.489 68.868 0.031 0.000 0.925 150 T HN -0.022 nan 8.240 nan 0.000 0.498 151 D N 1.893 122.319 120.400 0.042 0.000 2.450 151 D HA 0.280 4.919 4.640 -0.000 0.000 0.247 151 D C -0.081 176.246 176.300 0.045 0.000 1.162 151 D CA 0.073 54.088 54.000 0.025 0.000 0.879 151 D CB 0.581 41.394 40.800 0.021 0.000 1.163 151 D HN 0.368 nan 8.370 nan 0.000 0.472 152 L N 2.677 123.900 121.223 0.001 0.000 2.343 152 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 152 L C 0.747 177.656 176.870 0.065 0.000 1.056 152 L CA -0.657 54.197 54.840 0.023 0.000 0.804 152 L CB 1.015 43.054 42.059 -0.033 0.000 1.203 152 L HN 0.055 nan 8.230 nan 0.000 0.440 153 K N 2.097 122.509 120.400 0.020 0.000 2.324 153 K HA 0.251 4.571 4.320 -0.000 0.000 0.253 153 K C -1.126 175.548 176.600 0.124 0.000 0.932 153 K CA -0.656 55.605 56.287 -0.043 0.000 0.799 153 K CB 2.676 34.763 32.500 -0.687 0.000 1.154 153 K HN 0.556 nan 8.250 nan 0.000 0.425 154 W N 4.502 125.792 121.300 -0.017 0.000 2.303 154 W HA 0.197 4.857 4.660 -0.000 0.000 0.318 154 W C -1.231 175.237 176.519 -0.085 0.000 1.362 154 W CA -0.136 57.096 57.345 -0.188 0.000 1.234 154 W CB 0.752 30.066 29.460 -0.243 0.000 1.248 154 W HN 0.150 nan 8.180 nan 0.000 0.546 155 V N 7.338 126.782 119.914 -0.783 0.000 2.540 155 V HA 0.136 4.256 4.120 -0.000 0.000 0.302 155 V C 0.268 175.882 176.094 -0.801 0.000 1.035 155 V CA -1.140 60.817 62.300 -0.570 0.000 0.873 155 V CB 1.759 33.239 31.823 -0.571 0.000 0.992 155 V HN 0.424 nan 8.190 nan 0.000 0.428 156 K N 3.850 124.040 120.400 -0.350 0.000 2.447 156 K HA 0.024 4.344 4.320 -0.000 0.000 0.281 156 K C 0.319 176.803 176.600 -0.193 0.000 1.031 156 K CA 0.508 56.694 56.287 -0.169 0.000 1.019 156 K CB 0.071 32.583 32.500 0.019 0.000 0.918 156 K HN 0.825 nan 8.250 nan 0.000 0.476 157 D N 2.451 122.748 120.400 -0.172 0.000 3.046 157 D HA -0.233 4.407 4.640 -0.000 0.000 0.210 157 D C 0.486 176.661 176.300 -0.208 0.000 1.124 157 D CA 1.389 55.311 54.000 -0.130 0.000 0.986 157 D CB -0.821 39.947 40.800 -0.054 0.000 1.118 157 D HN 0.512 nan 8.370 nan 0.000 0.416 158 I N -0.712 119.631 120.570 -0.379 0.000 3.812 158 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 158 I C 1.676 177.463 176.117 -0.550 0.000 1.206 158 I CA 1.268 62.337 61.300 -0.385 0.000 1.370 158 I CB 0.600 38.368 38.000 -0.386 0.000 1.328 158 I HN 0.313 nan 8.210 nan 0.000 0.453 159 G N -0.274 107.902 108.800 -1.039 0.000 2.512 159 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.210 159 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.210 159 G C -0.911 173.469 174.900 -0.867 0.000 1.295 159 G CA -0.773 43.496 45.100 -1.385 0.000 0.934 159 G HN -0.045 nan 8.290 nan 0.000 0.554 160 Y N -0.305 119.858 120.300 -0.227 0.000 2.544 160 Y HA 0.554 5.104 4.550 -0.000 0.000 0.330 160 Y C 0.812 176.634 175.900 -0.130 0.000 1.136 160 Y CA 0.031 58.096 58.100 -0.057 0.000 1.417 160 Y CB 1.015 39.519 38.460 0.073 0.000 1.229 160 Y HN 0.578 nan 8.280 nan 0.000 0.532 161 L N 5.492 126.742 121.223 0.044 0.000 2.365 161 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 161 L C -0.294 176.581 176.870 0.007 0.000 1.000 161 L CA -1.002 53.814 54.840 -0.041 0.000 0.819 161 L CB 1.244 43.214 42.059 -0.148 0.000 1.284 161 L HN 0.727 nan 8.230 nan 0.000 0.418 162 D N 1.749 122.143 120.400 -0.010 0.000 2.361 162 D HA -0.081 4.559 4.640 -0.000 0.000 0.239 162 D C 1.208 177.557 176.300 0.081 0.000 1.200 162 D CA -0.124 53.892 54.000 0.026 0.000 0.915 162 D CB 0.595 41.354 40.800 -0.068 0.000 1.170 162 D HN 0.572 nan 8.370 nan 0.000 0.444 163 F N -0.113 119.912 119.950 0.124 0.000 2.234 163 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 163 F C 1.695 177.702 175.800 0.346 0.000 1.087 163 F CA 0.532 58.701 58.000 0.282 0.000 1.340 163 F CB -0.800 38.416 39.000 0.360 0.000 1.031 163 F HN 0.091 nan 8.300 nan 0.000 0.500 164 V N 1.408 120.964 119.914 -0.596 0.000 2.261 164 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 164 V C 2.682 178.726 176.094 -0.084 0.000 1.047 164 V CA 2.358 64.451 62.300 -0.344 0.000 1.015 164 V CB -0.846 30.727 31.823 -0.416 0.000 0.642 164 V HN 0.318 nan 8.190 nan 0.000 0.446 165 R N -1.426 119.010 120.500 -0.107 0.000 2.090 165 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 165 R C 2.332 178.679 176.300 0.078 0.000 1.110 165 R CA 1.637 57.724 56.100 -0.022 0.000 0.973 165 R CB -0.436 29.819 30.300 -0.075 0.000 0.869 165 R HN 0.628 nan 8.270 nan 0.000 0.440 166 Y N -0.530 119.717 120.300 -0.089 0.000 2.224 166 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 166 Y C 1.026 176.780 175.900 -0.244 0.000 1.146 166 Y CA 1.471 59.465 58.100 -0.175 0.000 1.182 166 Y CB 0.003 38.270 38.460 -0.322 0.000 0.983 166 Y HN 0.049 nan 8.280 nan 0.000 0.524 167 W N -0.194 121.124 121.300 0.030 0.000 3.316 167 W HA 0.337 4.997 4.660 0.000 0.000 0.327 167 W C 1.422 177.679 176.519 -0.437 0.000 1.232 167 W CA 0.434 57.630 57.345 -0.248 0.000 1.805 167 W CB 0.253 29.455 29.460 -0.430 0.000 1.090 167 W HN 0.192 nan 8.180 nan 0.000 0.654 168 G N 0.027 108.783 108.800 -0.073 0.000 2.176 168 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.252 168 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.252 168 G C 0.231 175.150 174.900 0.030 0.000 1.024 168 G CA 0.454 45.550 45.100 -0.007 0.000 0.755 168 G HN 0.352 nan 8.290 nan 0.000 0.507 169 Y N 1.061 121.468 120.300 0.178 0.000 2.571 169 Y HA 0.030 4.580 4.550 -0.000 0.000 0.294 169 Y C 2.414 178.322 175.900 0.013 0.000 1.141 169 Y CA 0.651 58.823 58.100 0.120 0.000 1.308 169 Y CB -0.213 38.364 38.460 0.195 0.000 1.002 169 Y HN 0.526 nan 8.280 nan 0.000 0.551 170 D N -0.087 120.380 120.400 0.113 0.000 2.144 170 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 170 D C 1.848 178.130 176.300 -0.031 0.000 0.978 170 D CA 1.138 55.158 54.000 0.034 0.000 0.833 170 D CB -0.559 40.272 40.800 0.051 0.000 0.961 170 D HN 0.205 nan 8.370 nan 0.000 0.470 171 I N 0.837 121.412 120.570 0.009 0.000 2.142 171 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 171 I C 2.716 178.772 176.117 -0.102 0.000 1.078 171 I CA 1.118 62.406 61.300 -0.021 0.000 1.343 171 I CB -1.286 36.759 38.000 0.075 0.000 1.046 171 I HN 0.174 nan 8.210 nan 0.000 0.405 172 Q N 1.000 120.746 119.800 -0.090 0.000 2.077 172 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 172 Q C 2.257 177.822 176.000 -0.724 0.000 0.989 172 Q CA 2.379 57.992 55.803 -0.316 0.000 0.853 172 Q CB -0.360 28.226 28.738 -0.253 0.000 0.907 172 Q HN 0.548 nan 8.270 nan 0.000 0.418 173 G N 0.173 108.387 108.800 -0.977 0.000 2.446 173 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 173 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 173 G C 1.468 175.980 174.900 -0.646 0.000 1.168 173 G CA 1.036 45.156 45.100 -1.633 0.000 0.771 173 G HN 0.529 nan 8.290 nan 0.000 0.551 174 A N -0.066 122.543 122.820 -0.353 0.000 1.908 174 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 174 A C 2.626 180.105 177.584 -0.175 0.000 1.181 174 A CA 2.019 53.944 52.037 -0.187 0.000 0.627 174 A CB -0.637 18.289 19.000 -0.123 0.000 0.818 174 A HN 0.277 nan 8.150 nan 0.000 0.445 175 V N -1.531 118.274 119.914 -0.183 0.000 2.283 175 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 175 V C 2.364 178.436 176.094 -0.037 0.000 1.039 175 V CA 1.670 63.852 62.300 -0.196 0.000 1.016 175 V CB -1.047 30.665 31.823 -0.185 0.000 0.650 175 V HN 0.596 nan 8.190 nan 0.000 0.449 176 Y N 0.769 120.957 120.300 -0.187 0.000 2.069 176 Y HA -0.340 4.210 4.550 0.000 0.000 0.278 176 Y C 2.744 178.580 175.900 -0.107 0.000 1.175 176 Y CA 1.871 59.901 58.100 -0.116 0.000 1.134 176 Y CB -1.062 37.355 38.460 -0.071 0.000 0.965 176 Y HN 0.305 nan 8.280 nan 0.000 0.498 177 Q N -0.074 119.758 119.800 0.054 0.000 2.045 177 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 177 Q C 2.241 178.222 176.000 -0.031 0.000 0.991 177 Q CA 2.228 58.047 55.803 0.026 0.000 0.851 177 Q CB -0.150 28.592 28.738 0.007 0.000 0.911 177 Q HN 0.424 nan 8.270 nan 0.000 0.418 178 E N 0.261 120.409 120.200 -0.087 0.000 2.072 178 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 178 E C 1.797 178.310 176.600 -0.145 0.000 0.985 178 E CA 1.366 57.686 56.400 -0.132 0.000 0.801 178 E CB -0.251 29.320 29.700 -0.214 0.000 0.750 178 E HN 0.437 nan 8.360 nan 0.000 0.452 179 I N 0.415 120.890 120.570 -0.159 0.000 2.252 179 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 179 I C 2.360 178.403 176.117 -0.123 0.000 1.102 179 I CA 0.719 61.930 61.300 -0.149 0.000 1.385 179 I CB -1.162 36.750 38.000 -0.147 0.000 1.064 179 I HN 0.074 nan 8.210 nan 0.000 0.414 180 V N 1.073 120.913 119.914 -0.123 0.000 2.332 180 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 180 V C 2.755 178.817 176.094 -0.054 0.000 1.055 180 V CA 1.893 64.124 62.300 -0.116 0.000 1.038 180 V CB -0.867 30.896 31.823 -0.101 0.000 0.651 180 V HN 0.407 nan 8.190 nan 0.000 0.450 181 R N -0.256 120.218 120.500 -0.045 0.000 2.120 181 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 181 R C 2.279 178.557 176.300 -0.038 0.000 1.123 181 R CA 1.557 57.640 56.100 -0.029 0.000 0.975 181 R CB -0.102 30.178 30.300 -0.032 0.000 0.866 181 R HN 0.626 nan 8.270 nan 0.000 0.446 182 Q N -0.722 119.042 119.800 -0.060 0.000 2.378 182 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 182 Q C 1.301 177.279 176.000 -0.037 0.000 0.954 182 Q CA 0.689 56.460 55.803 -0.053 0.000 0.901 182 Q CB 0.217 28.913 28.738 -0.071 0.000 0.981 182 Q HN 0.404 nan 8.270 nan 0.000 0.483 183 N N -0.659 118.017 118.700 -0.040 0.000 2.436 183 N HA 0.000 4.740 4.740 -0.000 0.000 0.178 183 N C 1.266 176.773 175.510 -0.006 0.000 1.026 183 N CA 1.114 54.147 53.050 -0.028 0.000 0.880 183 N CB 0.384 38.841 38.487 -0.050 0.000 1.061 183 N HN 0.052 nan 8.380 nan 0.000 0.434 184 T N -0.955 113.601 114.554 0.003 0.000 3.023 184 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 184 T C 1.259 175.973 174.700 0.024 0.000 1.050 184 T CA 0.873 62.992 62.100 0.032 0.000 1.088 184 T CB 0.503 69.414 68.868 0.072 0.000 0.946 184 T HN 0.426 nan 8.240 nan 0.000 0.480 185 G N 1.605 110.412 108.800 0.012 0.000 2.253 185 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.251 185 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.251 185 G C -0.025 174.885 174.900 0.018 0.000 0.998 185 G CA -0.130 44.976 45.100 0.010 0.000 0.621 185 G HN 0.448 nan 8.290 nan 0.000 0.524 186 E N 0.774 120.993 120.200 0.032 0.000 2.200 186 E HA 0.407 4.757 4.350 -0.000 0.000 0.283 186 E C 0.096 176.725 176.600 0.047 0.000 1.015 186 E CA -0.522 55.904 56.400 0.043 0.000 0.819 186 E CB 1.547 31.283 29.700 0.060 0.000 1.081 186 E HN 0.428 nan 8.360 nan 0.000 0.397 187 K N 4.503 124.928 120.400 0.042 0.000 2.273 187 K HA 0.253 4.573 4.320 -0.000 0.000 0.287 187 K C -0.603 176.039 176.600 0.070 0.000 1.089 187 K CA -0.200 56.114 56.287 0.046 0.000 0.909 187 K CB 0.064 32.583 32.500 0.032 0.000 1.123 187 K HN 0.370 nan 8.250 nan 0.000 0.473 188 L N 6.454 127.735 121.223 0.097 0.000 2.334 188 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 188 L C -1.885 175.068 176.870 0.138 0.000 1.036 188 L CA -2.537 52.380 54.840 0.128 0.000 0.807 188 L CB 1.408 43.574 42.059 0.179 0.000 1.231 188 L HN 0.612 nan 8.230 nan 0.000 0.438 189 P HA 0.058 nan 4.420 nan 0.000 0.272 189 P C -1.200 176.125 177.300 0.042 0.000 1.223 189 P CA -0.052 63.056 63.100 0.015 0.000 0.784 189 P CB 0.695 32.280 31.700 -0.193 0.000 0.923 190 F N 2.562 122.377 119.950 -0.226 0.000 2.467 190 F HA 0.564 5.090 4.527 -0.000 0.000 0.336 190 F C -1.349 174.266 175.800 -0.308 0.000 1.123 190 F CA -0.904 57.034 58.000 -0.103 0.000 0.964 190 F CB 0.820 39.818 39.000 -0.003 0.000 1.136 190 F HN 0.089 nan 8.300 nan 0.000 0.447 191 F N 6.527 126.141 119.950 -0.560 0.000 2.520 191 F HA 0.549 5.076 4.527 -0.000 0.000 0.322 191 F C -0.407 174.968 175.800 -0.708 0.000 1.103 191 F CA -0.894 56.832 58.000 -0.456 0.000 0.926 191 F CB 1.681 40.513 39.000 -0.281 0.000 1.154 191 F HN 0.183 nan 8.300 nan 0.000 0.453 192 I N 2.829 123.236 120.570 -0.271 0.000 2.331 192 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 192 I C -0.054 175.961 176.117 -0.171 0.000 0.998 192 I CA -0.590 60.593 61.300 -0.195 0.000 1.267 192 I CB 1.397 39.404 38.000 0.011 0.000 1.386 192 I HN 0.719 nan 8.210 nan 0.000 0.476 193 A N 5.941 128.617 122.820 -0.240 0.000 2.621 193 A HA 0.634 4.954 4.320 -0.000 0.000 0.329 193 A C 0.358 177.927 177.584 -0.027 0.000 1.458 193 A CA -0.411 51.379 52.037 -0.413 0.000 1.052 193 A CB -0.199 18.394 19.000 -0.679 0.000 1.142 193 A HN 0.817 nan 8.150 nan 0.000 0.523 194 G N 1.002 109.845 108.800 0.072 0.000 2.356 194 G HA2 0.639 4.599 3.960 -0.000 0.000 0.298 194 G HA3 0.639 4.599 3.960 -0.000 0.000 0.298 194 G C -0.208 174.815 174.900 0.205 0.000 1.145 194 G CA 0.257 45.429 45.100 0.119 0.000 0.850 194 G HN 1.339 nan 8.290 nan 0.000 0.487 195 A N 1.518 124.392 122.820 0.090 0.000 2.435 195 A HA 0.917 5.237 4.320 -0.000 0.000 0.304 195 A C 0.149 177.708 177.584 -0.040 0.000 1.064 195 A CA -0.335 51.715 52.037 0.020 0.000 0.727 195 A CB 1.760 20.744 19.000 -0.026 0.000 1.284 195 A HN 1.360 nan 8.150 nan 0.000 0.415 196 T N -1.306 113.215 114.554 -0.055 0.000 2.950 196 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 196 T C 0.165 174.822 174.700 -0.073 0.000 1.035 196 T CA -0.717 61.339 62.100 -0.073 0.000 1.028 196 T CB 1.409 70.235 68.868 -0.071 0.000 1.109 196 T HN 0.504 nan 8.240 nan 0.000 0.514 197 K N 0.449 120.802 120.400 -0.079 0.000 2.476 197 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 197 K C 0.668 177.227 176.600 -0.069 0.000 1.025 197 K CA -0.113 56.125 56.287 -0.083 0.000 1.138 197 K CB 0.065 32.508 32.500 -0.095 0.000 0.860 197 K HN 0.564 nan 8.250 nan 0.000 0.515 198 Q N 0.059 119.824 119.800 -0.058 0.000 2.584 198 Q HA -0.055 4.285 4.340 -0.000 0.000 0.235 198 Q C 1.661 177.632 176.000 -0.048 0.000 1.079 198 Q CA 0.562 56.336 55.803 -0.047 0.000 0.977 198 Q CB 0.530 29.245 28.738 -0.039 0.000 1.293 198 Q HN 0.093 nan 8.270 nan 0.000 0.553 199 T N -0.645 113.884 114.554 -0.041 0.000 2.904 199 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 199 T C 0.166 174.842 174.700 -0.039 0.000 1.059 199 T CA 0.938 63.014 62.100 -0.040 0.000 1.137 199 T CB 0.258 69.106 68.868 -0.033 0.000 0.879 199 T HN 0.332 nan 8.240 nan 0.000 0.467 200 E N 2.769 122.948 120.200 -0.035 0.000 2.092 200 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 200 E C -2.663 173.914 176.600 -0.038 0.000 0.919 200 E CA -2.632 53.747 56.400 -0.035 0.000 0.760 200 E CB 1.620 31.304 29.700 -0.027 0.000 1.106 200 E HN 0.367 nan 8.360 nan 0.000 0.408 201 P HA -0.018 nan 4.420 nan 0.000 0.265 201 P C -0.298 176.979 177.300 -0.037 0.000 1.193 201 P CA -0.006 63.064 63.100 -0.051 0.000 0.765 201 P CB 0.556 32.216 31.700 -0.068 0.000 0.823 202 D N 2.533 122.916 120.400 -0.029 0.000 2.312 202 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 202 D C -0.196 176.109 176.300 0.010 0.000 1.150 202 D CA -0.151 53.844 54.000 -0.008 0.000 0.870 202 D CB 0.087 40.881 40.800 -0.010 0.000 1.153 202 D HN 0.245 nan 8.370 nan 0.000 0.457 203 I N 0.588 121.183 120.570 0.040 0.000 2.509 203 I HA 0.699 4.869 4.170 -0.000 0.000 0.293 203 I C -0.896 175.328 176.117 0.178 0.000 1.020 203 I CA -0.855 60.517 61.300 0.120 0.000 1.088 203 I CB 1.832 39.873 38.000 0.069 0.000 1.267 203 I HN 0.004 nan 8.210 nan 0.000 0.430 204 R N 6.041 126.681 120.500 0.233 0.000 2.604 204 R HA 0.527 4.867 4.340 -0.000 0.000 0.270 204 R C -1.394 174.917 176.300 0.017 0.000 1.052 204 R CA -0.834 55.348 56.100 0.138 0.000 0.902 204 R CB 2.370 32.737 30.300 0.112 0.000 1.233 204 R HN 0.619 nan 8.270 nan 0.000 0.455 205 I N 4.212 124.719 120.570 -0.104 0.000 2.315 205 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 205 I C 0.301 176.386 176.117 -0.054 0.000 1.006 205 I CA -0.664 60.450 61.300 -0.310 0.000 1.265 205 I CB 0.692 38.294 38.000 -0.664 0.000 1.387 205 I HN 0.455 nan 8.210 nan 0.000 0.475 206 I N 6.140 126.725 120.570 0.024 0.000 2.382 206 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 206 I C 0.439 176.663 176.117 0.177 0.000 1.002 206 I CA -0.462 60.913 61.300 0.125 0.000 1.135 206 I CB 0.960 39.040 38.000 0.133 0.000 1.288 206 I HN 0.472 nan 8.210 nan 0.000 0.448 207 H N 6.303 125.419 119.070 0.076 0.000 2.878 207 H HA 0.356 4.912 4.556 -0.000 0.000 0.290 207 H C -0.909 174.362 175.328 -0.095 0.000 1.065 207 H CA -0.701 55.240 56.048 -0.178 0.000 1.477 207 H CB 0.916 30.600 29.762 -0.130 0.000 1.484 207 H HN 0.347 nan 8.280 nan 0.000 0.504 208 V N 6.742 126.708 119.914 0.087 0.000 2.334 208 V HA 0.040 4.160 4.120 -0.000 0.000 0.267 208 V C 0.743 176.841 176.094 0.007 0.000 1.040 208 V CA -0.606 61.736 62.300 0.070 0.000 0.866 208 V CB 0.605 32.567 31.823 0.232 0.000 1.019 208 V HN 0.880 nan 8.190 nan 0.000 0.468 209 T N 0.519 115.011 114.554 -0.104 0.000 2.860 209 T HA 0.138 4.488 4.350 -0.000 0.000 0.299 209 T C 0.789 175.479 174.700 -0.017 0.000 1.045 209 T CA -0.591 61.381 62.100 -0.212 0.000 1.071 209 T CB 0.962 69.686 68.868 -0.241 0.000 0.985 209 T HN 0.535 nan 8.240 nan 0.000 0.537 210 D N 0.934 121.314 120.400 -0.034 0.000 2.264 210 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 210 D C 2.095 178.357 176.300 -0.063 0.000 0.966 210 D CA 0.860 54.853 54.000 -0.011 0.000 0.864 210 D CB -0.270 40.534 40.800 0.006 0.000 0.933 210 D HN 0.733 nan 8.370 nan 0.000 0.499 211 N N 0.534 119.138 118.700 -0.160 0.000 2.149 211 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 211 N C 1.606 176.953 175.510 -0.271 0.000 1.019 211 N CA 1.137 54.026 53.050 -0.268 0.000 0.857 211 N CB -0.925 37.303 38.487 -0.431 0.000 0.997 211 N HN 0.288 nan 8.380 nan 0.000 0.426 212 Y N 1.050 121.325 120.300 -0.041 0.000 2.286 212 Y HA 0.219 4.769 4.550 -0.000 0.000 0.293 212 Y C 2.595 178.480 175.900 -0.024 0.000 1.124 212 Y CA 0.285 58.367 58.100 -0.030 0.000 1.178 212 Y CB -0.388 38.051 38.460 -0.034 0.000 1.010 212 Y HN -0.061 nan 8.280 nan 0.000 0.536 213 L N -0.472 120.814 121.223 0.104 0.000 2.046 213 L HA -0.288 4.052 4.340 -0.000 0.000 0.208 213 L C 2.844 179.724 176.870 0.017 0.000 1.077 213 L CA 1.743 56.602 54.840 0.031 0.000 0.747 213 L CB -1.352 40.708 42.059 0.001 0.000 0.896 213 L HN 0.353 nan 8.230 nan 0.000 0.432 214 Q N 0.334 120.137 119.800 0.006 0.000 2.084 214 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 214 Q C 2.084 178.103 176.000 0.031 0.000 0.978 214 Q CA 2.071 57.878 55.803 0.006 0.000 0.844 214 Q CB -1.156 27.567 28.738 -0.026 0.000 0.898 214 Q HN 0.539 nan 8.270 nan 0.000 0.426 215 E N -0.311 119.903 120.200 0.023 0.000 2.150 215 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 215 E C 2.357 179.018 176.600 0.101 0.000 0.985 215 E CA 0.980 57.409 56.400 0.049 0.000 0.814 215 E CB -0.466 29.258 29.700 0.040 0.000 0.752 215 E HN 0.877 nan 8.360 nan 0.000 0.466 216 A N 0.051 122.920 122.820 0.082 0.000 1.970 216 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 216 A C 2.122 179.725 177.584 0.033 0.000 1.170 216 A CA 1.016 53.090 52.037 0.062 0.000 0.645 216 A CB -0.365 18.662 19.000 0.045 0.000 0.816 216 A HN 0.372 nan 8.150 nan 0.000 0.447 217 L N -0.390 120.856 121.223 0.037 0.000 2.201 217 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 217 L C 1.345 178.253 176.870 0.063 0.000 1.105 217 L CA 1.382 56.253 54.840 0.051 0.000 0.775 217 L CB -0.760 41.336 42.059 0.061 0.000 0.913 217 L HN 0.625 nan 8.230 nan 0.000 0.440 226 R N 1.198 121.674 120.500 -0.039 0.000 2.083 226 R HA 0.028 4.368 4.340 -0.000 0.000 0.237 226 R C 1.886 178.126 176.300 -0.100 0.000 1.137 226 R CA 1.973 58.043 56.100 -0.050 0.000 0.951 226 R CB -1.192 29.088 30.300 -0.033 0.000 0.851 226 R HN 0.346 nan 8.270 nan 0.000 0.434 227 I N 0.274 120.760 120.570 -0.140 0.000 2.091 227 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 227 I C 2.260 178.174 176.117 -0.339 0.000 1.061 227 I CA 1.639 62.734 61.300 -0.342 0.000 1.317 227 I CB -0.382 37.436 38.000 -0.303 0.000 1.031 227 I HN 0.157 nan 8.210 nan 0.000 0.401 228 L N -0.015 121.096 121.223 -0.187 0.000 2.081 228 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 228 L C 2.786 179.581 176.870 -0.125 0.000 1.080 228 L CA 1.461 56.214 54.840 -0.147 0.000 0.754 228 L CB -0.527 41.492 42.059 -0.066 0.000 0.893 228 L HN 0.186 nan 8.230 nan 0.000 0.433 229 R N -0.824 119.617 120.500 -0.098 0.000 2.075 229 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 229 R C 2.212 178.471 176.300 -0.069 0.000 1.126 229 R CA 1.360 57.421 56.100 -0.066 0.000 0.963 229 R CB -0.394 29.881 30.300 -0.043 0.000 0.858 229 R HN 0.206 nan 8.270 nan 0.000 0.435 230 V N 1.383 121.237 119.914 -0.100 0.000 2.295 230 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 230 V C 2.328 178.390 176.094 -0.052 0.000 1.049 230 V CA 1.818 64.086 62.300 -0.053 0.000 1.024 230 V CB -0.497 31.319 31.823 -0.013 0.000 0.648 230 V HN 0.313 nan 8.190 nan 0.000 0.447 231 K N 0.439 120.738 120.400 -0.169 0.000 2.209 231 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 231 K C 1.285 177.852 176.600 -0.055 0.000 1.048 231 K CA 1.667 57.892 56.287 -0.104 0.000 0.940 231 K CB -0.124 32.253 32.500 -0.204 0.000 0.729 231 K HN 0.458 nan 8.250 nan 0.000 0.451 232 N N -0.309 118.354 118.700 -0.061 0.000 2.314 232 N HA 0.107 4.847 4.740 -0.000 0.000 0.200 232 N C 0.186 175.685 175.510 -0.019 0.000 1.135 232 N CA 0.760 53.785 53.050 -0.040 0.000 0.835 232 N CB 1.113 39.572 38.487 -0.046 0.000 0.989 232 N HN 0.366 nan 8.380 nan 0.000 0.478 233 G N 0.816 109.613 108.800 -0.006 0.000 2.168 233 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 233 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 233 G C 0.754 175.657 174.900 0.005 0.000 0.997 233 G CA 0.717 45.822 45.100 0.009 0.000 0.708 233 G HN 0.526 nan 8.290 nan 0.000 0.520 234 E N -0.747 119.451 120.200 -0.003 0.000 2.318 234 E HA 0.329 4.679 4.350 -0.000 0.000 0.193 234 E C 1.009 177.609 176.600 0.000 0.000 0.998 234 E CA 1.064 57.461 56.400 -0.005 0.000 0.859 234 E CB 0.259 29.950 29.700 -0.014 0.000 0.812 234 E HN 0.984 nan 8.360 nan 0.000 0.492 235 V N -2.359 117.558 119.914 0.006 0.000 3.049 235 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 235 V C -0.514 175.599 176.094 0.032 0.000 1.148 235 V CA -0.618 61.690 62.300 0.014 0.000 0.990 235 V CB 0.840 32.668 31.823 0.009 0.000 1.039 235 V HN 0.015 nan 8.190 nan 0.000 0.430 236 E N 2.958 123.179 120.200 0.035 0.000 2.324 236 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 236 E C -2.279 174.363 176.600 0.070 0.000 1.028 236 E CA -1.522 54.909 56.400 0.052 0.000 0.890 236 E CB -0.106 29.614 29.700 0.033 0.000 1.004 236 E HN 0.848 nan 8.360 nan 0.000 0.431 237 P HA 0.183 nan 4.420 nan 0.000 0.271 237 P C -0.855 176.513 177.300 0.114 0.000 1.216 237 P CA -0.422 62.771 63.100 0.155 0.000 0.771 237 P CB 0.809 32.656 31.700 0.244 0.000 0.864 238 D N 2.692 123.146 120.400 0.091 0.000 2.339 238 D HA 0.181 4.821 4.640 -0.000 0.000 0.245 238 D C 0.600 176.930 176.300 0.050 0.000 1.115 238 D CA 0.159 54.183 54.000 0.040 0.000 0.917 238 D CB 0.866 41.682 40.800 0.027 0.000 1.192 238 D HN 0.249 nan 8.370 nan 0.000 0.428 239 R N 0.482 120.961 120.500 -0.035 0.000 2.338 239 R HA 0.225 4.565 4.340 -0.000 0.000 0.317 239 R C 1.143 177.420 176.300 -0.038 0.000 0.968 239 R CA -0.596 55.471 56.100 -0.056 0.000 0.849 239 R CB 1.170 31.318 30.300 -0.254 0.000 1.128 239 R HN 0.616 nan 8.270 nan 0.000 0.448 240 C N 0.971 120.264 119.300 -0.011 0.000 2.432 240 C HA 0.026 4.486 4.460 -0.000 0.000 0.280 240 C C 0.629 175.593 174.990 -0.043 0.000 1.353 240 C CA -0.075 58.926 59.018 -0.029 0.000 1.766 240 C CB -0.408 27.311 27.740 -0.035 0.000 1.924 240 C HN 0.890 nan 8.230 nan 0.000 0.509 241 E N -0.065 120.103 120.200 -0.054 0.000 3.170 241 E HA -0.229 4.121 4.350 -0.000 0.000 0.284 241 E C 0.471 177.043 176.600 -0.046 0.000 0.967 241 E CA 1.236 57.599 56.400 -0.061 0.000 0.919 241 E CB -1.793 27.868 29.700 -0.065 0.000 1.469 241 E HN 0.843 nan 8.360 nan 0.000 0.444 242 L N -0.803 120.391 121.223 -0.048 0.000 3.135 242 L HA 0.203 4.543 4.340 -0.000 0.000 0.279 242 L C 1.022 177.859 176.870 -0.055 0.000 1.200 242 L CA 0.110 54.925 54.840 -0.041 0.000 1.016 242 L CB 0.716 42.754 42.059 -0.034 0.000 1.391 242 L HN 0.266 nan 8.230 nan 0.000 0.588 243 C N -3.621 115.628 119.300 -0.085 0.000 2.505 243 C HA 0.484 4.944 4.460 -0.000 0.000 0.358 243 C C 1.533 176.457 174.990 -0.110 0.000 1.226 243 C CA -0.703 58.237 59.018 -0.130 0.000 1.900 243 C CB 1.888 29.472 27.740 -0.260 0.000 2.306 243 C HN 0.176 nan 8.230 nan 0.000 0.512 244 D N -0.279 120.067 120.400 -0.090 0.000 2.144 244 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 244 D C 2.051 178.195 176.300 -0.259 0.000 0.978 244 D CA 1.551 55.545 54.000 -0.010 0.000 0.833 244 D CB -0.372 40.556 40.800 0.214 0.000 0.961 244 D HN 0.783 nan 8.370 nan 0.000 0.470 245 C N 0.337 119.214 119.300 -0.706 0.000 2.413 245 C HA -0.192 4.268 4.460 -0.000 0.000 0.277 245 C C 3.105 177.906 174.990 -0.316 0.000 1.228 245 C CA 0.720 58.996 59.018 -1.236 0.000 1.731 245 C CB -1.148 25.842 27.740 -1.251 0.000 2.042 245 C HN 0.409 nan 8.230 nan 0.000 0.468 246 C N 0.571 119.816 119.300 -0.092 0.000 2.401 246 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 246 C C 2.883 177.863 174.990 -0.016 0.000 1.233 246 C CA 1.426 60.457 59.018 0.021 0.000 1.753 246 C CB -1.495 26.230 27.740 -0.025 0.000 2.029 246 C HN 0.646 nan 8.230 nan 0.000 0.478 247 R N -0.898 119.588 120.500 -0.024 0.000 2.073 247 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 247 R C 2.080 178.411 176.300 0.051 0.000 1.120 247 R CA 1.502 57.607 56.100 0.009 0.000 0.967 247 R CB -0.646 29.669 30.300 0.025 0.000 0.862 247 R HN 0.680 nan 8.270 nan 0.000 0.436 248 H N 1.130 120.200 119.070 0.000 0.000 2.387 248 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 248 H C 1.444 176.820 175.328 0.080 0.000 1.099 248 H CA 1.635 57.732 56.048 0.082 0.000 1.315 248 H CB 0.069 29.942 29.762 0.186 0.000 1.380 248 H HN 0.110 nan 8.280 nan 0.000 0.513 249 N N 0.302 119.087 118.700 0.143 0.000 2.336 249 N HA -0.041 4.699 4.740 -0.000 0.000 0.189 249 N C 0.239 175.748 175.510 -0.002 0.000 1.113 249 N CA -0.011 53.113 53.050 0.124 0.000 0.858 249 N CB 0.268 38.950 38.487 0.324 0.000 0.970 249 N HN 0.319 nan 8.380 nan 0.000 0.471 250 R N 1.191 121.667 120.500 -0.040 0.000 2.543 250 R HA 0.231 4.571 4.340 -0.000 0.000 0.277 250 R C -0.903 175.364 176.300 -0.056 0.000 1.074 250 R CA 0.124 56.185 56.100 -0.066 0.000 1.076 250 R CB 0.659 30.923 30.300 -0.059 0.000 0.993 250 R HN -0.258 nan 8.270 nan 0.000 0.459 251 V N 6.951 126.831 119.914 -0.056 0.000 2.419 251 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 251 V C -0.107 175.962 176.094 -0.040 0.000 1.017 251 V CA -0.744 61.531 62.300 -0.042 0.000 0.844 251 V CB 1.413 33.216 31.823 -0.034 0.000 1.011 251 V HN 0.698 nan 8.190 nan 0.000 0.429 252 L N 3.678 124.881 121.223 -0.034 0.000 2.426 252 L HA 0.359 4.699 4.340 -0.000 0.000 0.271 252 L C 1.134 177.989 176.870 -0.025 0.000 1.169 252 L CA 0.086 54.908 54.840 -0.030 0.000 0.836 252 L CB 0.869 42.914 42.059 -0.025 0.000 1.112 252 L HN 0.547 nan 8.230 nan 0.000 0.465 253 K N 0.973 121.358 120.400 -0.025 0.000 2.529 253 K HA 0.173 4.493 4.320 -0.000 0.000 0.215 253 K C -0.417 176.172 176.600 -0.018 0.000 1.286 253 K CA 0.001 56.275 56.287 -0.021 0.000 0.997 253 K CB 0.912 33.398 32.500 -0.022 0.000 1.063 253 K HN 0.780 nan 8.250 nan 0.000 0.590 254 K N 0.555 120.943 120.400 -0.020 0.000 2.551 254 K HA 0.515 4.835 4.320 -0.000 0.000 0.269 254 K C -3.110 173.480 176.600 -0.017 0.000 0.949 254 K CA -1.603 54.673 56.287 -0.017 0.000 0.849 254 K CB 1.230 33.720 32.500 -0.018 0.000 1.411 254 K HN -0.158 nan 8.250 nan 0.000 0.432 255 P HA 0.216 nan 4.420 nan 0.000 0.276 255 P C 0.130 177.422 177.300 -0.013 0.000 1.230 255 P CA -0.487 62.605 63.100 -0.012 0.000 0.776 255 P CB 0.487 32.181 31.700 -0.010 0.000 0.888 256 I N -0.375 120.187 120.570 -0.013 0.000 3.244 256 I HA 0.614 4.784 4.170 -0.000 0.000 0.314 256 I C 0.346 176.457 176.117 -0.010 0.000 1.043 256 I CA -0.701 60.592 61.300 -0.013 0.000 1.099 256 I CB 1.122 39.114 38.000 -0.014 0.000 1.449 256 I HN 0.486 nan 8.210 nan 0.000 0.625 257 S N 1.289 116.984 115.700 -0.009 0.000 2.806 257 S HA 0.608 5.078 4.470 -0.000 0.000 0.306 257 S C -0.205 174.391 174.600 -0.006 0.000 1.167 257 S CA -0.951 57.244 58.200 -0.007 0.000 0.847 257 S CB 0.938 64.133 63.200 -0.007 0.000 1.216 257 S HN 0.625 nan 8.310 nan 0.000 0.532 261 L N 1.571 122.790 121.223 -0.007 0.000 2.156 261 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 261 L C 2.372 179.241 176.870 -0.003 0.000 1.095 261 L CA 1.905 56.742 54.840 -0.005 0.000 0.770 261 L CB -0.453 41.604 42.059 -0.003 0.000 0.914 261 L HN 0.091 nan 8.230 nan 0.000 0.439 262 T N -2.842 111.710 114.554 -0.003 0.000 3.086 262 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 262 T C 0.853 175.552 174.700 -0.002 0.000 1.074 262 T CA 0.035 62.134 62.100 -0.001 0.000 0.988 262 T CB -0.080 68.787 68.868 -0.001 0.000 0.988 262 T HN 0.161 nan 8.240 nan 0.000 0.530 263 A N 0.898 123.716 122.820 -0.004 0.000 2.566 263 A HA 0.484 4.804 4.320 -0.000 0.000 0.245 263 A C 1.646 179.228 177.584 -0.003 0.000 1.056 263 A CA 0.398 52.432 52.037 -0.005 0.000 0.757 263 A CB -1.201 17.794 19.000 -0.007 0.000 0.979 263 A HN 1.600 nan 8.150 nan 0.000 0.508 264 G N 0.003 108.802 108.800 -0.002 0.000 2.131 264 G HA2 0.375 4.335 3.960 -0.000 0.000 0.223 264 G HA3 0.375 4.335 3.960 -0.000 0.000 0.223 264 G C 0.995 175.898 174.900 0.004 0.000 0.990 264 G CA 0.472 45.572 45.100 0.000 0.000 0.671 264 G HN 3.119 nan 8.290 nan 0.000 0.521 265 I N 0.000 120.573 120.570 0.004 0.000 2.984 265 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 265 I CA 0.000 61.304 61.300 0.007 0.000 1.566 265 I CB 0.000 38.007 38.000 0.012 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494