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 3kn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAELRXATTT STDNTGLLDV LAPAYKKDTG VDLKWVAVGT GNALKLGENc DATA SEQUENCE DVDVVFVHAP KVELEYVEKG FGIDRTPVXY NDFVIIGNPS FKQKFTGXSV DATA SEQUENCE AEAFKLIEKE QVKFVSRGDK SGTHSKEREV WKEALGKIPE KESWYIEAGQ DATA SEQUENCE GXLATINIAE EQKGLTLTDR GTFIKYESNH KGKPPXVIVL EGDNTLKNFY DATA SEQUENCE SIXAVNPKRc EKADYKGAKQ FIDWIVSEKX QAEIANF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 A N 1.353 124.146 122.820 -0.045 0.000 2.477 2 A HA 0.524 4.838 4.320 -0.011 0.000 0.246 2 A C 0.196 177.756 177.584 -0.040 0.000 1.078 2 A CA 0.810 52.823 52.037 -0.040 0.000 0.770 2 A CB -0.208 18.763 19.000 -0.048 0.000 1.011 2 A HN 0.788 nan 8.150 nan 0.000 0.494 3 E N 0.967 121.152 120.200 -0.026 0.000 2.433 3 E HA 0.720 5.064 4.350 -0.011 0.000 0.273 3 E C -1.804 174.789 176.600 -0.011 0.000 0.950 3 E CA -0.940 55.448 56.400 -0.021 0.000 0.796 3 E CB 1.429 31.113 29.700 -0.027 0.000 1.330 3 E HN 0.479 nan 8.360 nan 0.000 0.455 4 L N 1.019 122.230 121.223 -0.020 0.000 2.381 4 L HA 0.537 4.870 4.340 -0.011 0.000 0.274 4 L C -0.794 176.050 176.870 -0.043 0.000 0.988 4 L CA -0.261 54.554 54.840 -0.041 0.000 0.824 4 L CB 1.736 43.736 42.059 -0.099 0.000 1.263 4 L HN 0.632 nan 8.230 nan 0.000 0.410 8 T N 0.076 114.740 114.554 0.184 0.000 2.724 8 T HA 0.830 5.174 4.350 -0.011 0.000 0.274 8 T C -0.161 174.599 174.700 0.101 0.000 0.984 8 T CA 0.095 62.284 62.100 0.148 0.000 1.024 8 T CB 1.806 70.756 68.868 0.137 0.000 1.320 8 T HN 0.863 nan 8.240 nan 0.000 0.555 9 T N 0.521 115.105 114.554 0.049 0.000 2.859 9 T HA 0.388 4.732 4.350 -0.011 0.000 0.281 9 T C 1.302 176.034 174.700 0.052 0.000 1.005 9 T CA -0.024 62.106 62.100 0.050 0.000 1.025 9 T CB 1.310 70.205 68.868 0.045 0.000 0.977 9 T HN 0.748 nan 8.240 nan 0.000 0.458 10 T N 1.978 116.572 114.554 0.067 0.000 2.720 10 T HA -0.141 4.203 4.350 -0.011 0.000 0.268 10 T C 2.157 176.889 174.700 0.053 0.000 1.037 10 T CA 2.451 64.592 62.100 0.069 0.000 1.144 10 T CB -0.450 68.458 68.868 0.067 0.000 0.864 10 T HN 0.680 nan 8.240 nan 0.000 0.444 11 S N -0.045 115.687 115.700 0.054 0.000 2.383 11 S HA -0.085 4.379 4.470 -0.011 0.000 0.227 11 S C 2.206 176.806 174.600 -0.001 0.000 1.026 11 S CA 1.611 59.840 58.200 0.049 0.000 0.981 11 S CB -1.082 62.169 63.200 0.085 0.000 0.818 11 S HN 0.564 nan 8.310 nan 0.000 0.472 12 T N 2.229 116.759 114.554 -0.040 0.000 2.708 12 T HA -0.104 4.239 4.350 -0.011 0.000 0.266 12 T C 1.571 176.150 174.700 -0.201 0.000 1.037 12 T CA 1.643 63.618 62.100 -0.208 0.000 1.146 12 T CB -0.816 67.863 68.868 -0.315 0.000 0.865 12 T HN 0.538 nan 8.240 nan 0.000 0.435 13 D N 1.441 121.789 120.400 -0.087 0.000 2.158 13 D HA -0.122 4.511 4.640 -0.011 0.000 0.197 13 D C 1.881 178.183 176.300 0.003 0.000 0.995 13 D CA 0.989 54.979 54.000 -0.017 0.000 0.846 13 D CB -0.353 40.526 40.800 0.131 0.000 0.941 13 D HN 0.159 nan 8.370 nan 0.000 0.456 14 N N -0.791 117.913 118.700 0.006 0.000 2.459 14 N HA -0.089 4.644 4.740 -0.011 0.000 0.181 14 N C 1.714 177.230 175.510 0.010 0.000 1.046 14 N CA 1.363 54.427 53.050 0.023 0.000 0.904 14 N CB -0.536 37.971 38.487 0.034 0.000 0.964 14 N HN 0.465 nan 8.380 nan 0.000 0.444 15 T N -2.910 111.628 114.554 -0.027 0.000 2.962 15 T HA 0.062 4.405 4.350 -0.011 0.000 0.270 15 T C 1.596 176.310 174.700 0.023 0.000 1.088 15 T CA 1.275 63.378 62.100 0.006 0.000 1.127 15 T CB -0.229 68.621 68.868 -0.031 0.000 0.883 15 T HN 0.288 nan 8.240 nan 0.000 0.493 16 G N 0.796 109.575 108.800 -0.036 0.000 2.212 16 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.266 16 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.266 16 G C 0.678 175.487 174.900 -0.152 0.000 0.978 16 G CA 0.527 45.600 45.100 -0.045 0.000 0.632 16 G HN 0.642 nan 8.290 nan 0.000 0.537 17 L N 0.588 121.647 121.223 -0.274 0.000 2.034 17 L HA -0.054 4.279 4.340 -0.011 0.000 0.217 17 L C 2.735 179.405 176.870 -0.332 0.000 1.077 17 L CA 2.893 57.435 54.840 -0.498 0.000 0.769 17 L CB -0.623 41.033 42.059 -0.672 0.000 0.890 17 L HN 0.470 nan 8.230 nan 0.000 0.435 18 L N -0.898 120.113 121.223 -0.352 0.000 2.093 18 L HA -0.204 4.130 4.340 -0.011 0.000 0.208 18 L C 2.131 178.787 176.870 -0.357 0.000 1.085 18 L CA 1.425 55.943 54.840 -0.536 0.000 0.755 18 L CB -0.758 40.563 42.059 -1.228 0.000 0.904 18 L HN 0.364 nan 8.230 nan 0.000 0.435 19 D N -0.564 119.749 120.400 -0.146 0.000 2.310 19 D HA -0.105 4.528 4.640 -0.011 0.000 0.212 19 D C 2.145 178.443 176.300 -0.003 0.000 0.965 19 D CA 0.974 55.011 54.000 0.061 0.000 0.879 19 D CB 0.363 41.224 40.800 0.101 0.000 0.921 19 D HN 0.230 nan 8.370 nan 0.000 0.510 20 V N 1.147 120.999 119.914 -0.103 0.000 2.331 20 V HA -0.136 3.978 4.120 -0.011 0.000 0.242 20 V C 2.616 178.697 176.094 -0.021 0.000 1.034 20 V CA 0.746 62.960 62.300 -0.143 0.000 1.027 20 V CB -0.346 31.260 31.823 -0.361 0.000 0.667 20 V HN 0.124 nan 8.190 nan 0.000 0.457 21 L N 0.447 121.680 121.223 0.016 0.000 2.046 21 L HA -0.152 4.182 4.340 -0.011 0.000 0.208 21 L C 2.764 179.788 176.870 0.257 0.000 1.077 21 L CA 1.594 56.575 54.840 0.235 0.000 0.747 21 L CB -0.858 41.333 42.059 0.219 0.000 0.896 21 L HN 0.366 nan 8.230 nan 0.000 0.432 22 A N 0.523 123.424 122.820 0.135 0.000 1.877 22 A HA -0.113 4.201 4.320 -0.011 0.000 0.216 22 A C 0.025 177.696 177.584 0.146 0.000 1.186 22 A CA 1.657 53.793 52.037 0.166 0.000 0.620 22 A CB -1.770 17.400 19.000 0.282 0.000 0.822 22 A HN 0.290 nan 8.150 nan 0.000 0.443 23 P HA -0.059 nan 4.420 nan 0.000 0.217 23 P C 1.669 179.033 177.300 0.107 0.000 1.150 23 P CA 1.801 64.956 63.100 0.091 0.000 0.832 23 P CB -0.123 31.622 31.700 0.075 0.000 0.787 24 A N -1.449 121.485 122.820 0.190 0.000 1.933 24 A HA -0.228 4.086 4.320 -0.011 0.000 0.218 24 A C 2.272 180.005 177.584 0.249 0.000 1.175 24 A CA 1.370 53.587 52.037 0.300 0.000 0.628 24 A CB -1.838 17.451 19.000 0.481 0.000 0.814 24 A HN 0.133 nan 8.150 nan 0.000 0.444 25 Y N 0.565 120.762 120.300 -0.171 0.000 2.220 25 Y HA -0.101 4.442 4.550 -0.011 0.000 0.291 25 Y C 2.269 177.940 175.900 -0.382 0.000 1.129 25 Y CA 2.039 59.679 58.100 -0.766 0.000 1.161 25 Y CB -0.253 37.679 38.460 -0.880 0.000 0.997 25 Y HN 0.256 nan 8.280 nan 0.000 0.522 26 K N 1.191 121.467 120.400 -0.207 0.000 2.063 26 K HA -0.228 4.086 4.320 -0.011 0.000 0.208 26 K C 2.143 178.633 176.600 -0.183 0.000 1.048 26 K CA 2.056 58.218 56.287 -0.209 0.000 0.928 26 K CB -0.403 32.052 32.500 -0.075 0.000 0.713 26 K HN 0.351 nan 8.250 nan 0.000 0.442 27 K N 0.001 120.345 120.400 -0.094 0.000 2.057 27 K HA -0.116 4.198 4.320 -0.011 0.000 0.206 27 K C 1.060 177.625 176.600 -0.059 0.000 1.050 27 K CA 1.970 58.231 56.287 -0.042 0.000 0.935 27 K CB -0.102 32.418 32.500 0.032 0.000 0.715 27 K HN 0.086 nan 8.250 nan 0.000 0.439 28 D N -0.929 119.420 120.400 -0.084 0.000 2.323 28 D HA -0.030 4.604 4.640 -0.011 0.000 0.209 28 D C 1.018 177.214 176.300 -0.173 0.000 0.973 28 D CA 0.899 54.874 54.000 -0.043 0.000 0.874 28 D CB 0.675 41.566 40.800 0.152 0.000 0.930 28 D HN 0.226 nan 8.370 nan 0.000 0.521 29 T N -2.434 111.908 114.554 -0.353 0.000 3.074 29 T HA 0.298 4.642 4.350 -0.011 0.000 0.258 29 T C 1.240 175.723 174.700 -0.362 0.000 0.891 29 T CA 0.714 62.540 62.100 -0.457 0.000 0.867 29 T CB 0.533 68.796 68.868 -1.008 0.000 1.261 29 T HN 0.128 nan 8.240 nan 0.000 0.537 30 G N 1.438 110.051 108.800 -0.312 0.000 2.184 30 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.264 30 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.264 30 G C 0.167 174.933 174.900 -0.224 0.000 0.975 30 G CA 0.479 45.450 45.100 -0.214 0.000 0.642 30 G HN 0.625 nan 8.290 nan 0.000 0.536 31 V N 1.488 121.189 119.914 -0.354 0.000 2.465 31 V HA 0.425 4.538 4.120 -0.011 0.000 0.279 31 V C -0.119 175.893 176.094 -0.137 0.000 1.045 31 V CA -0.844 61.314 62.300 -0.236 0.000 0.938 31 V CB 1.708 33.398 31.823 -0.221 0.000 0.986 31 V HN 0.228 nan 8.190 nan 0.000 0.467 32 D N 3.715 124.081 120.400 -0.057 0.000 2.280 32 D HA 0.293 4.927 4.640 -0.011 0.000 0.243 32 D C -0.244 176.068 176.300 0.019 0.000 1.129 32 D CA -0.324 53.668 54.000 -0.014 0.000 0.848 32 D CB 1.869 42.650 40.800 -0.032 0.000 1.107 32 D HN 0.207 nan 8.370 nan 0.000 0.471 33 L N 3.797 125.061 121.223 0.070 0.000 2.361 33 L HA 0.112 4.446 4.340 -0.011 0.000 0.278 33 L C 0.066 177.025 176.870 0.149 0.000 1.113 33 L CA 0.379 55.270 54.840 0.084 0.000 0.849 33 L CB 0.131 42.262 42.059 0.120 0.000 1.155 33 L HN 0.028 nan 8.230 nan 0.000 0.452 34 K N 5.321 125.774 120.400 0.089 0.000 2.413 34 K HA 0.421 4.735 4.320 -0.011 0.000 0.257 34 K C -1.221 175.448 176.600 0.115 0.000 0.946 34 K CA -0.331 55.943 56.287 -0.023 0.000 0.823 34 K CB 1.776 34.231 32.500 -0.073 0.000 1.109 34 K HN 0.656 nan 8.250 nan 0.000 0.427 35 W N 0.608 121.885 121.300 -0.039 0.000 2.950 35 W HA 0.694 5.347 4.660 -0.011 0.000 0.340 35 W C -1.178 175.341 176.519 0.000 0.000 1.139 35 W CA -1.139 56.196 57.345 -0.017 0.000 1.188 35 W CB 0.682 30.142 29.460 -0.001 0.000 1.426 35 W HN 0.042 nan 8.180 nan 0.000 0.531 36 V N 2.719 122.771 119.914 0.231 0.000 2.540 36 V HA 0.785 4.899 4.120 -0.011 0.000 0.302 36 V C -0.214 176.010 176.094 0.217 0.000 1.035 36 V CA -1.116 61.268 62.300 0.140 0.000 0.873 36 V CB 1.071 32.936 31.823 0.070 0.000 0.992 36 V HN 0.890 nan 8.190 nan 0.000 0.428 37 A N 4.910 127.849 122.820 0.198 0.000 2.256 37 A HA 0.862 5.176 4.320 -0.011 0.000 0.317 37 A C -0.237 177.413 177.584 0.109 0.000 1.318 37 A CA -0.329 51.817 52.037 0.181 0.000 0.894 37 A CB 0.913 20.042 19.000 0.214 0.000 1.165 37 A HN 1.285 nan 8.150 nan 0.000 0.525 38 V N 0.442 120.410 119.914 0.091 0.000 3.204 38 V HA 0.983 5.097 4.120 -0.011 0.000 0.308 38 V C 0.709 176.840 176.094 0.062 0.000 1.324 38 V CA -0.442 61.899 62.300 0.068 0.000 1.042 38 V CB 0.429 32.288 31.823 0.059 0.000 1.167 38 V HN 1.136 nan 8.190 nan 0.000 0.478 39 G N -0.382 108.450 108.800 0.053 0.000 2.636 39 G HA2 0.416 4.370 3.960 -0.011 0.000 0.246 39 G HA3 0.416 4.370 3.960 -0.011 0.000 0.246 39 G C 0.671 175.599 174.900 0.047 0.000 1.216 39 G CA 0.587 45.717 45.100 0.050 0.000 0.854 39 G HN 0.922 nan 8.290 nan 0.000 0.572 40 T N 1.417 115.998 114.554 0.045 0.000 2.652 40 T HA -0.131 4.212 4.350 -0.011 0.000 0.267 40 T C 2.608 177.320 174.700 0.020 0.000 1.039 40 T CA 1.994 64.113 62.100 0.033 0.000 1.153 40 T CB -0.651 68.239 68.868 0.035 0.000 0.863 40 T HN 0.641 nan 8.240 nan 0.000 0.428 41 G N 1.242 110.061 108.800 0.033 0.000 2.446 41 G HA2 -0.262 3.692 3.960 -0.011 0.000 0.217 41 G HA3 -0.262 3.692 3.960 -0.011 0.000 0.217 41 G C 1.499 176.423 174.900 0.041 0.000 1.168 41 G CA 1.033 46.157 45.100 0.041 0.000 0.771 41 G HN 0.559 nan 8.290 nan 0.000 0.551 42 N N 0.684 119.408 118.700 0.039 0.000 2.244 42 N HA 0.022 4.756 4.740 -0.011 0.000 0.183 42 N C 2.531 178.065 175.510 0.040 0.000 1.016 42 N CA 0.676 53.749 53.050 0.040 0.000 0.866 42 N CB -0.118 38.392 38.487 0.040 0.000 0.980 42 N HN 0.366 nan 8.380 nan 0.000 0.430 43 A N 1.283 124.124 122.820 0.035 0.000 1.877 43 A HA -0.100 4.213 4.320 -0.011 0.000 0.216 43 A C 2.113 179.704 177.584 0.010 0.000 1.186 43 A CA 1.053 53.111 52.037 0.035 0.000 0.620 43 A CB -0.713 18.308 19.000 0.035 0.000 0.822 43 A HN 0.163 nan 8.150 nan 0.000 0.443 44 L N -0.902 120.295 121.223 -0.044 0.000 2.056 44 L HA -0.164 4.169 4.340 -0.011 0.000 0.207 44 L C 2.593 179.536 176.870 0.121 0.000 1.078 44 L CA 1.823 56.602 54.840 -0.102 0.000 0.749 44 L CB -0.460 41.470 42.059 -0.215 0.000 0.901 44 L HN 0.392 nan 8.230 nan 0.000 0.433 45 K N 0.529 120.979 120.400 0.082 0.000 2.211 45 K HA -0.160 4.153 4.320 -0.011 0.000 0.204 45 K C 2.115 178.734 176.600 0.032 0.000 1.047 45 K CA 1.047 57.366 56.287 0.053 0.000 0.935 45 K CB -0.023 32.500 32.500 0.038 0.000 0.728 45 K HN 0.232 nan 8.250 nan 0.000 0.452 46 L N -0.672 120.581 121.223 0.051 0.000 2.093 46 L HA -0.089 4.244 4.340 -0.011 0.000 0.208 46 L C 2.413 179.320 176.870 0.062 0.000 1.085 46 L CA 1.325 56.194 54.840 0.048 0.000 0.755 46 L CB -0.459 41.634 42.059 0.057 0.000 0.904 46 L HN 0.372 nan 8.230 nan 0.000 0.435 47 G N -1.000 107.872 108.800 0.120 0.000 2.421 47 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.217 47 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.217 47 G C 1.454 176.393 174.900 0.066 0.000 1.143 47 G CA 0.458 45.659 45.100 0.169 0.000 0.784 47 G HN 0.395 nan 8.290 nan 0.000 0.541 48 E N 0.581 120.769 120.200 -0.020 0.000 2.106 48 E HA -0.114 4.229 4.350 -0.011 0.000 0.192 48 E C 1.466 177.903 176.600 -0.272 0.000 0.984 48 E CA 0.845 57.012 56.400 -0.389 0.000 0.806 48 E CB 0.013 29.386 29.700 -0.545 0.000 0.750 48 E HN 0.287 nan 8.360 nan 0.000 0.458 49 N N -0.448 118.177 118.700 -0.125 0.000 2.322 49 N HA 0.042 4.776 4.740 -0.011 0.000 0.194 49 N C -0.387 175.099 175.510 -0.039 0.000 1.126 49 N CA 0.517 53.519 53.050 -0.080 0.000 0.845 49 N CB 0.092 38.552 38.487 -0.046 0.000 0.976 49 N HN 0.172 nan 8.380 nan 0.000 0.475 50 c N 0.459 119.045 118.600 -0.024 0.000 4.529 50 c HA -0.106 4.458 4.570 -0.011 0.000 0.296 50 c C 0.851 174.951 174.090 0.016 0.000 1.353 50 c CA -0.196 56.135 56.329 0.004 0.000 2.011 50 c CB -2.165 40.343 42.510 -0.002 0.000 1.235 50 c HN 0.427 nan 8.230 nan 0.000 0.784 51 D N -0.124 120.290 120.400 0.023 0.000 2.327 51 D HA 0.210 4.844 4.640 -0.011 0.000 0.205 51 D C 1.114 177.438 176.300 0.039 0.000 0.989 51 D CA 1.554 55.571 54.000 0.027 0.000 0.873 51 D CB 0.479 41.294 40.800 0.025 0.000 0.955 51 D HN 0.713 nan 8.370 nan 0.000 0.515 52 V N -2.087 117.860 119.914 0.055 0.000 3.156 52 V HA 0.440 4.553 4.120 -0.011 0.000 0.311 52 V C 0.282 176.422 176.094 0.077 0.000 1.208 52 V CA -0.790 61.549 62.300 0.064 0.000 1.063 52 V CB 2.237 34.107 31.823 0.078 0.000 1.098 52 V HN -0.319 nan 8.190 nan 0.000 0.452 53 D N 0.299 120.743 120.400 0.074 0.000 2.262 53 D HA 0.172 4.806 4.640 -0.011 0.000 0.212 53 D C 0.672 177.045 176.300 0.122 0.000 0.964 53 D CA 1.799 55.854 54.000 0.092 0.000 0.875 53 D CB 1.106 41.944 40.800 0.063 0.000 0.996 53 D HN 0.725 nan 8.370 nan 0.000 0.497 54 V N -2.007 117.969 119.914 0.104 0.000 3.130 54 V HA 0.712 4.825 4.120 -0.011 0.000 0.310 54 V C -0.589 175.594 176.094 0.147 0.000 1.158 54 V CA -0.966 61.415 62.300 0.136 0.000 1.029 54 V CB 2.683 34.569 31.823 0.105 0.000 1.057 54 V HN -0.220 nan 8.190 nan 0.000 0.436 55 V N 2.244 122.273 119.914 0.191 0.000 2.735 55 V HA 0.713 4.827 4.120 -0.011 0.000 0.310 55 V C -1.473 174.798 176.094 0.295 0.000 1.061 55 V CA -0.356 62.059 62.300 0.193 0.000 0.913 55 V CB 1.904 33.809 31.823 0.138 0.000 1.005 55 V HN 0.875 nan 8.190 nan 0.000 0.428 56 F N 6.526 126.513 119.950 0.062 0.000 2.828 56 F HA 0.721 5.241 4.527 -0.012 0.000 0.355 56 F C -0.454 175.405 175.800 0.098 0.000 1.200 56 F CA -0.808 57.241 58.000 0.081 0.000 1.062 56 F CB 1.367 40.392 39.000 0.041 0.000 1.351 56 F HN 0.357 nan 8.300 nan 0.000 0.504 57 V N 2.042 121.972 119.914 0.027 0.000 3.084 57 V HA 0.639 4.753 4.120 -0.011 0.000 0.311 57 V C -1.199 174.944 176.094 0.082 0.000 1.311 57 V CA -0.652 61.650 62.300 0.003 0.000 1.062 57 V CB 2.229 34.061 31.823 0.015 0.000 1.113 57 V HN 0.735 nan 8.190 nan 0.000 0.468 58 H N 0.324 119.375 119.070 -0.032 0.000 2.947 58 H HA 0.704 5.254 4.556 -0.011 0.000 0.222 58 H C -0.672 174.630 175.328 -0.044 0.000 1.414 58 H CA 0.434 56.437 56.048 -0.076 0.000 1.224 58 H CB 0.827 30.550 29.762 -0.065 0.000 2.100 58 H HN 1.197 nan 8.280 nan 0.000 0.524 59 A N 2.213 124.971 122.820 -0.103 0.000 2.839 59 A HA 0.331 4.644 4.320 -0.011 0.000 0.303 59 A C -2.586 174.958 177.584 -0.066 0.000 1.181 59 A CA -1.003 50.969 52.037 -0.109 0.000 0.808 59 A CB 0.928 19.903 19.000 -0.043 0.000 1.391 59 A HN 0.233 nan 8.150 nan 0.000 0.433 60 P HA -0.183 nan 4.420 nan 0.000 0.216 60 P C 1.464 178.751 177.300 -0.022 0.000 1.150 60 P CA 1.337 64.412 63.100 -0.042 0.000 0.837 60 P CB 0.235 31.902 31.700 -0.054 0.000 0.786 61 K N -0.251 120.132 120.400 -0.029 0.000 1.988 61 K HA -0.165 4.149 4.320 -0.011 0.000 0.221 61 K C 1.949 178.555 176.600 0.011 0.000 1.053 61 K CA 2.384 58.663 56.287 -0.013 0.000 0.959 61 K CB -1.394 31.096 32.500 -0.016 0.000 0.728 61 K HN 0.116 nan 8.250 nan 0.000 0.447 62 V N -0.464 119.461 119.914 0.018 0.000 2.548 62 V HA -0.148 3.966 4.120 -0.011 0.000 0.249 62 V C 1.818 177.959 176.094 0.079 0.000 1.055 62 V CA 1.437 63.767 62.300 0.049 0.000 1.065 62 V CB -0.708 31.141 31.823 0.044 0.000 0.681 62 V HN 0.252 nan 8.190 nan 0.000 0.462 63 E N 1.140 121.368 120.200 0.047 0.000 2.097 63 E HA -0.190 4.153 4.350 -0.011 0.000 0.196 63 E C 2.251 178.931 176.600 0.133 0.000 1.000 63 E CA 1.984 58.432 56.400 0.080 0.000 0.804 63 E CB -0.330 29.401 29.700 0.052 0.000 0.740 63 E HN 0.586 nan 8.360 nan 0.000 0.454 64 L N 0.995 122.263 121.223 0.074 0.000 2.056 64 L HA -0.158 4.175 4.340 -0.011 0.000 0.207 64 L C 2.440 179.342 176.870 0.054 0.000 1.078 64 L CA 1.000 55.872 54.840 0.054 0.000 0.749 64 L CB -0.708 41.361 42.059 0.018 0.000 0.901 64 L HN 0.144 nan 8.230 nan 0.000 0.433 65 E N -0.048 120.188 120.200 0.060 0.000 2.049 65 E HA -0.293 4.051 4.350 -0.011 0.000 0.198 65 E C 2.078 178.706 176.600 0.045 0.000 1.007 65 E CA 1.795 58.221 56.400 0.042 0.000 0.809 65 E CB -0.502 29.240 29.700 0.070 0.000 0.749 65 E HN 0.424 nan 8.360 nan 0.000 0.450 66 Y N 1.776 122.071 120.300 -0.008 0.000 2.081 66 Y HA -0.280 4.267 4.550 -0.006 0.000 0.280 66 Y C 2.487 178.367 175.900 -0.034 0.000 1.163 66 Y CA 1.433 59.549 58.100 0.026 0.000 1.135 66 Y CB -0.554 37.978 38.460 0.121 0.000 0.970 66 Y HN -0.190 nan 8.280 nan 0.000 0.498 67 V N 0.214 120.193 119.914 0.108 0.000 2.255 67 V HA -0.357 3.756 4.120 -0.011 0.000 0.247 67 V C 2.288 178.326 176.094 -0.092 0.000 1.051 67 V CA 2.286 64.593 62.300 0.011 0.000 1.018 67 V CB -0.894 30.962 31.823 0.054 0.000 0.641 67 V HN 0.444 nan 8.190 nan 0.000 0.445 68 E N 0.447 120.595 120.200 -0.085 0.000 2.049 68 E HA -0.319 4.024 4.350 -0.011 0.000 0.198 68 E C 2.141 178.609 176.600 -0.220 0.000 1.007 68 E CA 1.958 58.286 56.400 -0.120 0.000 0.809 68 E CB -0.194 29.453 29.700 -0.089 0.000 0.749 68 E HN 0.439 nan 8.360 nan 0.000 0.450 69 K N -1.312 118.867 120.400 -0.369 0.000 2.280 69 K HA -0.051 4.262 4.320 -0.011 0.000 0.202 69 K C 1.064 177.262 176.600 -0.670 0.000 1.047 69 K CA 1.039 56.940 56.287 -0.642 0.000 0.942 69 K CB 0.017 31.819 32.500 -1.163 0.000 0.739 69 K HN 0.419 nan 8.250 nan 0.000 0.457 70 G N -1.441 107.077 108.800 -0.470 0.000 2.159 70 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.227 70 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.227 70 G C 0.594 175.425 174.900 -0.115 0.000 0.986 70 G CA 0.110 45.066 45.100 -0.241 0.000 0.651 70 G HN 0.170 nan 8.290 nan 0.000 0.523 71 F N 1.107 120.828 119.950 -0.382 0.000 2.219 71 F HA 0.376 4.894 4.527 -0.015 0.000 0.294 71 F C 1.979 177.484 175.800 -0.491 0.000 1.086 71 F CA 0.616 58.265 58.000 -0.586 0.000 1.330 71 F CB -0.714 37.595 39.000 -1.151 0.000 1.047 71 F HN 0.374 nan 8.300 nan 0.000 0.495 72 G N -0.109 108.541 108.800 -0.250 0.000 2.481 72 G HA2 0.642 4.596 3.960 -0.011 0.000 0.315 72 G HA3 0.642 4.596 3.960 -0.011 0.000 0.315 72 G C -1.058 173.903 174.900 0.103 0.000 1.231 72 G CA -0.553 44.618 45.100 0.118 0.000 0.968 72 G HN 0.127 nan 8.290 nan 0.000 0.482 73 I N -2.482 118.170 120.570 0.138 0.000 3.145 73 I HA 0.681 4.845 4.170 -0.011 0.000 0.313 73 I C -0.744 175.467 176.117 0.156 0.000 1.122 73 I CA -1.000 60.367 61.300 0.111 0.000 0.987 73 I CB 2.590 40.630 38.000 0.066 0.000 1.236 73 I HN 0.448 nan 8.210 nan 0.000 0.453 74 D N 0.837 121.314 120.400 0.129 0.000 2.870 74 D HA -0.196 4.438 4.640 -0.011 0.000 0.228 74 D C 0.156 176.527 176.300 0.119 0.000 1.147 74 D CA 0.965 55.042 54.000 0.128 0.000 0.757 74 D CB -1.019 39.883 40.800 0.171 0.000 1.091 74 D HN 0.802 nan 8.370 nan 0.000 0.429 75 R N 0.559 121.128 120.500 0.115 0.000 2.494 75 R HA 0.178 4.512 4.340 -0.011 0.000 0.291 75 R C -0.744 175.605 176.300 0.083 0.000 0.953 75 R CA 0.837 57.006 56.100 0.115 0.000 1.098 75 R CB 0.334 30.696 30.300 0.102 0.000 0.911 75 R HN -0.035 nan 8.270 nan 0.000 0.407 76 T N 8.346 122.959 114.554 0.100 0.000 3.050 76 T HA 0.363 4.706 4.350 -0.011 0.000 0.310 76 T C -2.686 172.084 174.700 0.117 0.000 0.978 76 T CA -1.184 60.959 62.100 0.072 0.000 1.013 76 T CB 1.878 70.771 68.868 0.042 0.000 1.000 76 T HN 0.503 nan 8.240 nan 0.000 0.447 77 P HA 0.517 nan 4.420 nan 0.000 0.279 77 P C -0.663 176.804 177.300 0.279 0.000 1.239 77 P CA -0.429 62.789 63.100 0.197 0.000 0.789 77 P CB 0.942 32.660 31.700 0.029 0.000 0.933 81 N N 3.400 121.734 118.700 -0.609 0.000 2.726 81 N HA -0.171 4.562 4.740 -0.011 0.000 0.253 81 N C -1.129 174.111 175.510 -0.449 0.000 1.059 81 N CA 1.247 53.984 53.050 -0.522 0.000 0.701 81 N CB -0.782 37.493 38.487 -0.354 0.000 0.899 81 N HN 0.796 nan 8.380 nan 0.000 0.548 82 D N -0.424 119.755 120.400 -0.369 0.000 2.419 82 D HA -0.007 4.626 4.640 -0.011 0.000 0.236 82 D C 0.368 176.458 176.300 -0.351 0.000 1.165 82 D CA 0.336 54.137 54.000 -0.332 0.000 0.882 82 D CB 0.156 40.847 40.800 -0.181 0.000 1.201 82 D HN 0.248 nan 8.370 nan 0.000 0.443 83 F N -0.387 119.525 119.950 -0.064 0.000 2.399 83 F HA 0.315 4.835 4.527 -0.012 0.000 0.342 83 F C 0.853 176.614 175.800 -0.064 0.000 1.106 83 F CA -0.658 57.317 58.000 -0.042 0.000 1.196 83 F CB 1.412 40.400 39.000 -0.021 0.000 1.163 83 F HN 0.240 nan 8.300 nan 0.000 0.547 84 V N 0.656 120.638 119.914 0.113 0.000 3.040 84 V HA 0.675 4.789 4.120 -0.011 0.000 0.312 84 V C -0.840 175.240 176.094 -0.024 0.000 1.115 84 V CA -1.133 61.164 62.300 -0.004 0.000 0.998 84 V CB 2.018 33.786 31.823 -0.092 0.000 1.042 84 V HN 0.498 nan 8.190 nan 0.000 0.433 85 I N 3.742 124.281 120.570 -0.052 0.000 2.359 85 I HA 0.621 4.785 4.170 -0.011 0.000 0.294 85 I C 0.038 176.074 176.117 -0.135 0.000 0.987 85 I CA -0.215 61.061 61.300 -0.039 0.000 1.225 85 I CB 1.351 39.363 38.000 0.021 0.000 1.366 85 I HN 0.816 nan 8.210 nan 0.000 0.466 86 I N 2.626 123.079 120.570 -0.195 0.000 2.892 86 I HA 1.081 5.244 4.170 -0.011 0.000 0.306 86 I C -0.073 175.933 176.117 -0.185 0.000 1.078 86 I CA -0.485 60.657 61.300 -0.264 0.000 1.032 86 I CB 2.359 40.065 38.000 -0.490 0.000 1.229 86 I HN 0.620 nan 8.210 nan 0.000 0.435 87 G N 2.461 111.203 108.800 -0.097 0.000 2.349 87 G HA2 0.258 4.212 3.960 -0.011 0.000 0.294 87 G HA3 0.258 4.212 3.960 -0.011 0.000 0.294 87 G C -1.774 173.227 174.900 0.168 0.000 1.380 87 G CA -0.831 44.251 45.100 -0.030 0.000 0.811 87 G HN 1.111 nan 8.290 nan 0.000 0.519 88 N N -0.206 118.684 118.700 0.316 0.000 2.354 88 N HA 0.420 5.153 4.740 -0.011 0.000 0.246 88 N C -1.654 173.997 175.510 0.236 0.000 1.285 88 N CA -1.013 52.184 53.050 0.244 0.000 0.925 88 N CB 0.801 39.401 38.487 0.189 0.000 1.174 88 N HN 0.120 nan 8.380 nan 0.000 0.478 89 P HA -0.137 nan 4.420 nan 0.000 0.217 89 P C 0.942 178.263 177.300 0.035 0.000 1.148 89 P CA 1.386 64.542 63.100 0.093 0.000 0.828 89 P CB -0.007 31.731 31.700 0.063 0.000 0.783 90 S N -0.793 114.878 115.700 -0.049 0.000 2.393 90 S HA -0.242 4.222 4.470 -0.011 0.000 0.234 90 S C 1.557 176.007 174.600 -0.249 0.000 1.064 90 S CA 1.694 59.760 58.200 -0.224 0.000 1.088 90 S CB -1.522 61.403 63.200 -0.458 0.000 0.939 90 S HN 0.190 nan 8.310 nan 0.000 0.448 91 F N 2.491 122.413 119.950 -0.046 0.000 2.407 91 F HA -0.034 4.487 4.527 -0.010 0.000 0.299 91 F C 2.220 177.956 175.800 -0.107 0.000 1.097 91 F CA 0.774 58.712 58.000 -0.104 0.000 1.422 91 F CB -0.383 38.621 39.000 0.007 0.000 1.067 91 F HN 0.265 nan 8.300 nan 0.000 0.539 92 K N -0.168 120.312 120.400 0.133 0.000 2.002 92 K HA -0.220 4.094 4.320 -0.011 0.000 0.209 92 K C 1.821 178.452 176.600 0.051 0.000 1.048 92 K CA 1.276 57.635 56.287 0.120 0.000 0.930 92 K CB -0.684 31.875 32.500 0.099 0.000 0.714 92 K HN 0.099 nan 8.250 nan 0.000 0.438 93 Q N 1.432 121.229 119.800 -0.006 0.000 2.133 93 Q HA -0.177 4.157 4.340 -0.011 0.000 0.208 93 Q C 2.040 177.992 176.000 -0.081 0.000 0.991 93 Q CA 1.695 57.478 55.803 -0.034 0.000 0.867 93 Q CB -0.345 28.362 28.738 -0.053 0.000 0.911 93 Q HN 0.492 nan 8.270 nan 0.000 0.417 94 K N -0.509 119.774 120.400 -0.196 0.000 2.113 94 K HA -0.144 4.170 4.320 -0.011 0.000 0.208 94 K C 1.234 177.619 176.600 -0.357 0.000 1.047 94 K CA 1.320 57.377 56.287 -0.384 0.000 0.928 94 K CB -0.051 32.041 32.500 -0.680 0.000 0.716 94 K HN 0.196 nan 8.250 nan 0.000 0.446 95 F N 0.539 120.534 119.950 0.075 0.000 2.682 95 F HA 0.076 4.597 4.527 -0.010 0.000 0.308 95 F C 0.379 176.198 175.800 0.032 0.000 1.093 95 F CA -0.700 57.333 58.000 0.056 0.000 1.244 95 F CB 0.443 39.482 39.000 0.066 0.000 1.052 95 F HN -0.105 nan 8.300 nan 0.000 0.573 96 T N -0.100 114.546 114.554 0.152 0.000 2.905 96 T HA 0.405 4.749 4.350 -0.011 0.000 0.299 96 T C 0.713 175.462 174.700 0.081 0.000 1.024 96 T CA 0.294 62.454 62.100 0.100 0.000 1.151 96 T CB 0.593 69.494 68.868 0.056 0.000 0.987 96 T HN 0.665 nan 8.240 nan 0.000 0.535 100 V N 1.404 121.143 119.914 -0.291 0.000 2.343 100 V HA -0.063 4.051 4.120 -0.011 0.000 0.247 100 V C 3.061 178.810 176.094 -0.574 0.000 1.051 100 V CA 2.553 64.540 62.300 -0.521 0.000 1.036 100 V CB -1.650 29.771 31.823 -0.669 0.000 0.654 100 V HN 1.062 nan 8.190 nan 0.000 0.451 101 A N -0.161 122.425 122.820 -0.389 0.000 1.908 101 A HA -0.266 4.047 4.320 -0.011 0.000 0.218 101 A C 2.186 179.686 177.584 -0.139 0.000 1.181 101 A CA 2.039 53.913 52.037 -0.271 0.000 0.627 101 A CB -0.480 18.415 19.000 -0.175 0.000 0.818 101 A HN 0.626 nan 8.150 nan 0.000 0.445 102 E N -0.369 119.768 120.200 -0.106 0.000 2.072 102 E HA -0.074 4.269 4.350 -0.011 0.000 0.191 102 E C 2.332 178.938 176.600 0.009 0.000 0.985 102 E CA 0.897 57.282 56.400 -0.025 0.000 0.801 102 E CB -0.281 29.417 29.700 -0.004 0.000 0.750 102 E HN 0.624 nan 8.360 nan 0.000 0.452 103 A N 0.945 123.718 122.820 -0.079 0.000 1.877 103 A HA -0.169 4.145 4.320 -0.011 0.000 0.216 103 A C 1.875 179.449 177.584 -0.017 0.000 1.186 103 A CA 1.113 53.041 52.037 -0.181 0.000 0.620 103 A CB -0.657 17.931 19.000 -0.685 0.000 0.822 103 A HN 0.149 nan 8.150 nan 0.000 0.443 104 F N 0.224 119.966 119.950 -0.348 0.000 2.134 104 F HA -0.109 4.412 4.527 -0.010 0.000 0.299 104 F C 2.211 177.995 175.800 -0.027 0.000 1.097 104 F CA 1.488 59.299 58.000 -0.315 0.000 1.264 104 F CB -0.803 37.802 39.000 -0.659 0.000 1.001 104 F HN 0.159 nan 8.300 nan 0.000 0.479 105 K N -0.274 120.227 120.400 0.168 0.000 2.074 105 K HA -0.215 4.098 4.320 -0.011 0.000 0.209 105 K C 2.006 178.656 176.600 0.082 0.000 1.048 105 K CA 1.266 57.627 56.287 0.122 0.000 0.926 105 K CB -0.585 31.962 32.500 0.079 0.000 0.713 105 K HN 0.105 nan 8.250 nan 0.000 0.444 106 L N 1.119 122.406 121.223 0.108 0.000 2.056 106 L HA -0.097 4.237 4.340 -0.011 0.000 0.207 106 L C 1.789 178.700 176.870 0.068 0.000 1.078 106 L CA 1.491 56.407 54.840 0.127 0.000 0.749 106 L CB -0.269 41.955 42.059 0.276 0.000 0.901 106 L HN 0.184 nan 8.230 nan 0.000 0.433 107 I N -0.476 120.133 120.570 0.065 0.000 2.163 107 I HA -0.337 3.826 4.170 -0.011 0.000 0.243 107 I C 2.555 178.351 176.117 -0.534 0.000 1.085 107 I CA 1.791 63.024 61.300 -0.111 0.000 1.347 107 I CB -0.298 37.654 38.000 -0.080 0.000 1.044 107 I HN 0.439 nan 8.210 nan 0.000 0.408 108 E N 1.225 121.160 120.200 -0.442 0.000 2.031 108 E HA -0.312 4.032 4.350 -0.011 0.000 0.193 108 E C 2.229 178.631 176.600 -0.331 0.000 0.994 108 E CA 1.587 57.661 56.400 -0.543 0.000 0.800 108 E CB -0.010 29.692 29.700 0.003 0.000 0.752 108 E HN 0.288 nan 8.360 nan 0.000 0.447 109 K N 0.562 120.882 120.400 -0.134 0.000 2.020 109 K HA -0.218 4.096 4.320 -0.011 0.000 0.212 109 K C 1.759 178.301 176.600 -0.096 0.000 1.050 109 K CA 2.141 58.388 56.287 -0.066 0.000 0.929 109 K CB -0.034 32.458 32.500 -0.013 0.000 0.714 109 K HN 0.133 nan 8.250 nan 0.000 0.443 110 E N 0.284 120.415 120.200 -0.114 0.000 2.502 110 E HA -0.056 4.288 4.350 -0.011 0.000 0.194 110 E C -0.495 176.014 176.600 -0.152 0.000 1.062 110 E CA 0.054 56.402 56.400 -0.087 0.000 0.867 110 E CB 0.278 29.960 29.700 -0.030 0.000 0.888 110 E HN 0.310 nan 8.360 nan 0.000 0.510 111 Q N 0.304 119.877 119.800 -0.378 0.000 2.452 111 Q HA -0.157 4.177 4.340 -0.011 0.000 0.318 111 Q C -0.252 175.586 176.000 -0.270 0.000 1.386 111 Q CA 0.375 55.816 55.803 -0.605 0.000 0.872 111 Q CB -1.845 26.800 28.738 -0.155 0.000 1.151 111 Q HN 0.258 nan 8.270 nan 0.000 0.417 112 V N -1.744 118.024 119.914 -0.243 0.000 2.732 112 V HA 0.457 4.570 4.120 -0.011 0.000 0.297 112 V C 0.324 176.522 176.094 0.174 0.000 1.060 112 V CA -0.725 61.603 62.300 0.047 0.000 1.038 112 V CB 1.712 33.630 31.823 0.158 0.000 1.003 112 V HN 0.281 nan 8.190 nan 0.000 0.481 113 K N 3.606 124.140 120.400 0.224 0.000 2.416 113 K HA 0.290 4.604 4.320 -0.011 0.000 0.283 113 K C -1.128 175.629 176.600 0.262 0.000 1.037 113 K CA 0.262 56.705 56.287 0.261 0.000 0.995 113 K CB -0.029 32.561 32.500 0.151 0.000 0.938 113 K HN 0.760 nan 8.250 nan 0.000 0.475 114 F N 5.206 125.289 119.950 0.221 0.000 2.518 114 F HA 0.422 4.942 4.527 -0.011 0.000 0.323 114 F C -1.244 174.529 175.800 -0.046 0.000 1.129 114 F CA -0.936 57.150 58.000 0.142 0.000 0.920 114 F CB 1.298 40.529 39.000 0.384 0.000 1.160 114 F HN 0.202 nan 8.300 nan 0.000 0.440 115 V N 5.244 124.806 119.914 -0.587 0.000 2.350 115 V HA 0.360 4.474 4.120 -0.011 0.000 0.276 115 V C 0.010 175.839 176.094 -0.441 0.000 1.028 115 V CA -0.508 61.534 62.300 -0.431 0.000 0.860 115 V CB 1.050 32.676 31.823 -0.328 0.000 0.990 115 V HN 0.790 nan 8.190 nan 0.000 0.453 116 S N 4.828 120.351 115.700 -0.295 0.000 2.578 116 S HA 0.378 4.841 4.470 -0.011 0.000 0.283 116 S C 1.295 175.763 174.600 -0.220 0.000 1.195 116 S CA -0.725 57.401 58.200 -0.123 0.000 1.050 116 S CB 1.121 64.233 63.200 -0.146 0.000 1.012 116 S HN 0.670 nan 8.310 nan 0.000 0.511 117 R N 2.648 123.036 120.500 -0.187 0.000 2.091 117 R HA -0.047 4.287 4.340 -0.011 0.000 0.238 117 R C 1.721 177.761 176.300 -0.435 0.000 1.136 117 R CA 1.145 57.100 56.100 -0.240 0.000 0.959 117 R CB -1.527 28.705 30.300 -0.112 0.000 0.856 117 R HN 1.148 nan 8.270 nan 0.000 0.437 118 G N 2.977 111.206 108.800 -0.951 0.000 2.379 118 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.297 118 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.297 118 G C -0.362 174.321 174.900 -0.360 0.000 1.004 118 G CA 1.097 45.735 45.100 -0.769 0.000 0.921 118 G HN 0.565 nan 8.290 nan 0.000 0.511 119 D N -1.967 118.264 120.400 -0.282 0.000 2.758 119 D HA 0.464 5.097 4.640 -0.011 0.000 0.279 119 D C -0.017 176.381 176.300 0.163 0.000 1.111 119 D CA -1.226 52.768 54.000 -0.010 0.000 1.109 119 D CB 0.457 41.248 40.800 -0.014 0.000 1.428 119 D HN 0.063 nan 8.370 nan 0.000 0.586 120 K N 0.069 120.539 120.400 0.115 0.000 2.183 120 K HA 0.445 4.759 4.320 -0.011 0.000 0.272 120 K C -0.582 176.089 176.600 0.119 0.000 1.113 120 K CA -0.194 56.166 56.287 0.122 0.000 0.949 120 K CB 0.413 32.960 32.500 0.079 0.000 1.365 120 K HN 0.265 nan 8.250 nan 0.000 0.420 121 S N 0.235 116.030 115.700 0.158 0.000 2.569 121 S HA 0.463 4.927 4.470 -0.011 0.000 0.280 121 S C 1.051 175.731 174.600 0.132 0.000 1.111 121 S CA -0.649 57.639 58.200 0.147 0.000 0.887 121 S CB 1.613 64.910 63.200 0.162 0.000 1.095 121 S HN 0.614 nan 8.310 nan 0.000 0.476 122 G N 1.270 110.152 108.800 0.137 0.000 2.403 122 G HA2 -0.078 3.875 3.960 -0.011 0.000 0.216 122 G HA3 -0.078 3.875 3.960 -0.011 0.000 0.216 122 G C 1.133 176.095 174.900 0.103 0.000 1.154 122 G CA 1.403 46.567 45.100 0.107 0.000 0.784 122 G HN 0.704 nan 8.290 nan 0.000 0.538 123 T N -0.428 114.234 114.554 0.180 0.000 2.821 123 T HA -0.103 4.241 4.350 -0.011 0.000 0.267 123 T C 1.941 176.690 174.700 0.082 0.000 1.046 123 T CA 1.262 63.437 62.100 0.125 0.000 1.139 123 T CB -0.388 68.620 68.868 0.233 0.000 0.871 123 T HN 0.537 nan 8.240 nan 0.000 0.454 124 H N 1.040 120.131 119.070 0.034 0.000 2.357 124 H HA -0.086 4.464 4.556 -0.010 0.000 0.301 124 H C 2.449 177.798 175.328 0.036 0.000 1.082 124 H CA 1.503 57.581 56.048 0.051 0.000 1.342 124 H CB 0.154 29.950 29.762 0.057 0.000 1.389 124 H HN 0.458 nan 8.280 nan 0.000 0.511 125 S N 0.004 115.659 115.700 -0.075 0.000 2.428 125 S HA -0.098 4.365 4.470 -0.011 0.000 0.230 125 S C 2.047 176.571 174.600 -0.126 0.000 1.014 125 S CA 0.976 59.079 58.200 -0.161 0.000 0.957 125 S CB -0.003 63.129 63.200 -0.112 0.000 0.784 125 S HN 0.220 nan 8.310 nan 0.000 0.499 126 K N 2.324 122.635 120.400 -0.149 0.000 2.025 126 K HA -0.034 4.280 4.320 -0.011 0.000 0.207 126 K C 2.222 178.708 176.600 -0.188 0.000 1.049 126 K CA 1.781 57.921 56.287 -0.245 0.000 0.933 126 K CB -0.672 31.499 32.500 -0.550 0.000 0.714 126 K HN 0.467 nan 8.250 nan 0.000 0.438 127 E N 0.711 120.852 120.200 -0.098 0.000 2.110 127 E HA -0.227 4.116 4.350 -0.011 0.000 0.193 127 E C 1.936 178.677 176.600 0.235 0.000 0.988 127 E CA 1.188 57.649 56.400 0.102 0.000 0.804 127 E CB -0.007 29.878 29.700 0.308 0.000 0.745 127 E HN 0.300 nan 8.360 nan 0.000 0.458 128 R N 0.298 120.889 120.500 0.152 0.000 2.081 128 R HA -0.101 4.232 4.340 -0.011 0.000 0.235 128 R C 2.508 178.861 176.300 0.088 0.000 1.131 128 R CA 1.293 57.472 56.100 0.133 0.000 0.960 128 R CB -0.195 30.067 30.300 -0.062 0.000 0.856 128 R HN 0.149 nan 8.270 nan 0.000 0.436 129 E N 0.501 120.700 120.200 -0.003 0.000 2.085 129 E HA -0.154 4.189 4.350 -0.011 0.000 0.194 129 E C 2.055 178.631 176.600 -0.039 0.000 0.994 129 E CA 1.216 57.597 56.400 -0.031 0.000 0.801 129 E CB 0.004 29.662 29.700 -0.069 0.000 0.743 129 E HN 0.117 nan 8.360 nan 0.000 0.453 130 V N -0.411 119.457 119.914 -0.076 0.000 2.343 130 V HA -0.248 3.866 4.120 -0.011 0.000 0.247 130 V C 2.026 178.016 176.094 -0.173 0.000 1.051 130 V CA 1.847 64.026 62.300 -0.203 0.000 1.036 130 V CB -0.711 30.918 31.823 -0.323 0.000 0.654 130 V HN 0.345 nan 8.190 nan 0.000 0.451 131 W N 0.358 121.700 121.300 0.069 0.000 2.358 131 W HA -0.144 4.509 4.660 -0.011 0.000 0.303 131 W C 2.634 179.150 176.519 -0.004 0.000 1.208 131 W CA 1.695 59.095 57.345 0.091 0.000 1.274 131 W CB -0.206 29.240 29.460 -0.023 0.000 1.138 131 W HN 0.084 nan 8.180 nan 0.000 0.515 132 K N 0.780 121.288 120.400 0.180 0.000 2.032 132 K HA -0.223 4.091 4.320 -0.011 0.000 0.209 132 K C 1.756 178.374 176.600 0.029 0.000 1.048 132 K CA 1.939 58.271 56.287 0.075 0.000 0.927 132 K CB -0.215 32.302 32.500 0.029 0.000 0.712 132 K HN 0.114 nan 8.250 nan 0.000 0.441 133 E N -0.580 119.610 120.200 -0.017 0.000 2.110 133 E HA -0.187 4.156 4.350 -0.011 0.000 0.193 133 E C 1.856 178.419 176.600 -0.061 0.000 0.988 133 E CA 1.053 57.419 56.400 -0.056 0.000 0.804 133 E CB -0.033 29.606 29.700 -0.102 0.000 0.745 133 E HN 0.422 nan 8.360 nan 0.000 0.458 134 A N 0.524 123.306 122.820 -0.064 0.000 1.903 134 A HA 0.023 4.337 4.320 -0.011 0.000 0.213 134 A C 1.968 179.581 177.584 0.048 0.000 1.185 134 A CA 0.687 52.685 52.037 -0.066 0.000 0.628 134 A CB 0.009 18.904 19.000 -0.175 0.000 0.830 134 A HN 0.110 nan 8.150 nan 0.000 0.446 135 L N -2.134 119.168 121.223 0.131 0.000 2.701 135 L HA 0.297 4.631 4.340 -0.011 0.000 0.238 135 L C 1.599 178.514 176.870 0.075 0.000 1.106 135 L CA 0.529 55.450 54.840 0.136 0.000 0.898 135 L CB 0.235 42.429 42.059 0.224 0.000 1.188 135 L HN 0.545 nan 8.230 nan 0.000 0.508 136 G N 1.954 110.788 108.800 0.057 0.000 2.162 136 G HA2 -0.302 3.652 3.960 -0.011 0.000 0.260 136 G HA3 -0.302 3.652 3.960 -0.011 0.000 0.260 136 G C 0.177 175.089 174.900 0.020 0.000 0.976 136 G CA 0.847 45.963 45.100 0.027 0.000 0.655 136 G HN 0.527 nan 8.290 nan 0.000 0.533 137 K N -0.864 119.557 120.400 0.034 0.000 2.568 137 K HA 0.712 5.026 4.320 -0.011 0.000 0.273 137 K C -0.482 176.095 176.600 -0.038 0.000 0.951 137 K CA -1.418 54.860 56.287 -0.014 0.000 0.854 137 K CB 1.294 33.769 32.500 -0.042 0.000 1.424 137 K HN 0.070 nan 8.250 nan 0.000 0.427 138 I N 2.406 122.902 120.570 -0.124 0.000 2.352 138 I HA 0.182 4.345 4.170 -0.011 0.000 0.290 138 I C -1.719 174.078 176.117 -0.533 0.000 1.036 138 I CA -2.139 58.981 61.300 -0.299 0.000 1.336 138 I CB 0.820 38.680 38.000 -0.233 0.000 1.407 138 I HN 0.581 nan 8.210 nan 0.000 0.497 139 P HA 0.069 nan 4.420 nan 0.000 0.261 139 P C 0.737 177.411 177.300 -1.044 0.000 1.650 139 P CA 0.122 62.651 63.100 -0.951 0.000 0.846 139 P CB -0.004 30.976 31.700 -1.200 0.000 1.758 140 E N 1.007 120.779 120.200 -0.714 0.000 2.253 140 E HA -0.200 4.143 4.350 -0.011 0.000 0.202 140 E C 0.994 177.475 176.600 -0.198 0.000 1.014 140 E CA 1.233 57.435 56.400 -0.330 0.000 0.823 140 E CB -0.005 29.594 29.700 -0.167 0.000 0.736 140 E HN 0.457 nan 8.360 nan 0.000 0.478 141 K N 0.051 120.287 120.400 -0.273 0.000 2.413 141 K HA 0.146 4.459 4.320 -0.011 0.000 0.204 141 K C -0.242 176.211 176.600 -0.245 0.000 1.041 141 K CA -0.143 56.027 56.287 -0.195 0.000 1.082 141 K CB 0.826 33.242 32.500 -0.140 0.000 0.871 141 K HN -0.068 nan 8.250 nan 0.000 0.535 142 E N 1.283 121.227 120.200 -0.426 0.000 2.366 142 E HA 0.005 4.349 4.350 -0.011 0.000 0.266 142 E C 0.933 177.238 176.600 -0.493 0.000 1.051 142 E CA -0.039 56.032 56.400 -0.548 0.000 0.884 142 E CB 1.121 30.137 29.700 -1.141 0.000 1.006 142 E HN 0.119 nan 8.360 nan 0.000 0.417 143 S N 3.585 119.126 115.700 -0.264 0.000 2.399 143 S HA -0.160 4.304 4.470 -0.011 0.000 0.231 143 S C 1.499 176.059 174.600 -0.066 0.000 1.022 143 S CA 1.028 59.168 58.200 -0.100 0.000 0.983 143 S CB -0.372 62.847 63.200 0.032 0.000 0.803 143 S HN 0.785 nan 8.310 nan 0.000 0.480 144 W N 0.034 121.356 121.300 0.037 0.000 3.047 144 W HA 0.317 4.970 4.660 -0.011 0.000 0.250 144 W C 0.293 176.863 176.519 0.085 0.000 1.314 144 W CA -0.762 56.616 57.345 0.055 0.000 1.540 144 W CB -0.796 28.703 29.460 0.065 0.000 1.127 144 W HN 0.288 nan 8.180 nan 0.000 0.679 145 Y N 2.576 122.518 120.300 -0.596 0.000 2.518 145 Y HA 0.425 4.969 4.550 -0.011 0.000 0.344 145 Y C -0.637 175.116 175.900 -0.246 0.000 0.982 145 Y CA -0.845 56.956 58.100 -0.497 0.000 1.234 145 Y CB 0.078 37.911 38.460 -1.045 0.000 1.114 145 Y HN -0.297 nan 8.280 nan 0.000 0.515 146 I N 5.733 126.057 120.570 -0.411 0.000 2.359 146 I HA 0.189 4.353 4.170 -0.011 0.000 0.294 146 I C -0.579 175.276 176.117 -0.436 0.000 0.987 146 I CA -0.692 60.414 61.300 -0.322 0.000 1.225 146 I CB 1.603 39.501 38.000 -0.170 0.000 1.366 146 I HN 0.509 nan 8.210 nan 0.000 0.466 147 E N 5.839 125.850 120.200 -0.316 0.000 2.081 147 E HA 0.429 4.773 4.350 -0.011 0.000 0.276 147 E C 0.273 176.759 176.600 -0.190 0.000 0.950 147 E CA -0.411 55.827 56.400 -0.270 0.000 0.776 147 E CB 1.499 31.089 29.700 -0.185 0.000 1.094 147 E HN 0.707 nan 8.360 nan 0.000 0.402 148 A N 3.451 126.157 122.820 -0.191 0.000 1.929 148 A HA 0.105 4.419 4.320 -0.011 0.000 0.216 148 A C 1.597 179.116 177.584 -0.109 0.000 1.176 148 A CA 0.884 52.840 52.037 -0.135 0.000 0.628 148 A CB -0.606 18.318 19.000 -0.127 0.000 0.816 148 A HN 0.886 nan 8.150 nan 0.000 0.444 149 G N -0.555 108.165 108.800 -0.134 0.000 2.351 149 G HA2 -0.138 3.816 3.960 -0.011 0.000 0.297 149 G HA3 -0.138 3.816 3.960 -0.011 0.000 0.297 149 G C -0.254 174.608 174.900 -0.063 0.000 1.054 149 G CA 0.567 45.609 45.100 -0.097 0.000 1.123 149 G HN 0.635 nan 8.290 nan 0.000 0.512 150 Q N -1.188 118.574 119.800 -0.064 0.000 2.511 150 Q HA 0.647 4.980 4.340 -0.011 0.000 0.289 150 Q C 0.742 176.732 176.000 -0.017 0.000 1.021 150 Q CA -0.372 55.411 55.803 -0.032 0.000 0.785 150 Q CB 1.475 30.193 28.738 -0.033 0.000 1.472 150 Q HN 0.744 nan 8.270 nan 0.000 0.411 154 A N -0.220 122.630 122.820 0.049 0.000 1.930 154 A HA -0.173 4.140 4.320 -0.011 0.000 0.217 154 A C 2.085 179.666 177.584 -0.004 0.000 1.175 154 A CA 2.390 54.447 52.037 0.032 0.000 0.627 154 A CB -0.701 18.311 19.000 0.020 0.000 0.815 154 A HN 0.520 nan 8.150 nan 0.000 0.443 155 T N -1.624 112.911 114.554 -0.032 0.000 2.985 155 T HA 0.011 4.354 4.350 -0.011 0.000 0.266 155 T C 1.775 176.407 174.700 -0.113 0.000 1.076 155 T CA 1.209 63.261 62.100 -0.080 0.000 1.135 155 T CB -0.531 68.277 68.868 -0.100 0.000 0.890 155 T HN 0.357 nan 8.240 nan 0.000 0.480 156 I N 1.717 122.220 120.570 -0.112 0.000 2.252 156 I HA -0.138 4.025 4.170 -0.011 0.000 0.245 156 I C 2.551 178.566 176.117 -0.169 0.000 1.102 156 I CA 1.101 62.275 61.300 -0.210 0.000 1.385 156 I CB -0.466 37.330 38.000 -0.339 0.000 1.064 156 I HN 0.281 nan 8.210 nan 0.000 0.414 157 N N 1.132 119.809 118.700 -0.039 0.000 2.188 157 N HA -0.098 4.636 4.740 -0.011 0.000 0.184 157 N C 1.931 177.443 175.510 0.003 0.000 1.018 157 N CA 1.300 54.376 53.050 0.044 0.000 0.858 157 N CB -0.188 38.371 38.487 0.120 0.000 0.989 157 N HN 0.361 nan 8.380 nan 0.000 0.426 158 I N 1.229 121.782 120.570 -0.029 0.000 2.226 158 I HA -0.230 3.934 4.170 -0.011 0.000 0.245 158 I C 2.348 178.429 176.117 -0.060 0.000 1.100 158 I CA 0.948 62.224 61.300 -0.041 0.000 1.374 158 I CB -0.270 37.693 38.000 -0.061 0.000 1.057 158 I HN 0.048 nan 8.210 nan 0.000 0.413 159 A N 0.099 122.855 122.820 -0.105 0.000 1.908 159 A HA -0.258 4.056 4.320 -0.011 0.000 0.218 159 A C 2.358 179.903 177.584 -0.065 0.000 1.181 159 A CA 1.802 53.763 52.037 -0.125 0.000 0.627 159 A CB -0.555 18.318 19.000 -0.212 0.000 0.818 159 A HN 0.419 nan 8.150 nan 0.000 0.445 160 E N 0.132 120.301 120.200 -0.053 0.000 2.072 160 E HA -0.209 4.135 4.350 -0.011 0.000 0.191 160 E C 1.880 178.498 176.600 0.031 0.000 0.985 160 E CA 1.597 57.999 56.400 0.003 0.000 0.801 160 E CB -0.207 29.506 29.700 0.021 0.000 0.750 160 E HN 0.731 nan 8.360 nan 0.000 0.452 161 E N 0.160 120.375 120.200 0.023 0.000 2.085 161 E HA -0.171 4.173 4.350 -0.011 0.000 0.194 161 E C 1.661 178.280 176.600 0.031 0.000 0.994 161 E CA 1.213 57.632 56.400 0.031 0.000 0.801 161 E CB 0.026 29.741 29.700 0.024 0.000 0.743 161 E HN 0.276 nan 8.360 nan 0.000 0.453 162 Q N 0.037 119.850 119.800 0.022 0.000 2.222 162 Q HA 0.085 4.419 4.340 -0.011 0.000 0.206 162 Q C -0.657 175.380 176.000 0.062 0.000 0.877 162 Q CA -0.088 55.735 55.803 0.034 0.000 0.958 162 Q CB 0.569 29.319 28.738 0.019 0.000 1.075 162 Q HN 0.052 nan 8.270 nan 0.000 0.483 163 K N -0.719 119.726 120.400 0.075 0.000 3.071 163 K HA -0.193 4.121 4.320 -0.011 0.000 0.265 163 K C 0.102 176.828 176.600 0.210 0.000 1.060 163 K CA 0.773 57.143 56.287 0.138 0.000 0.767 163 K CB -1.993 30.579 32.500 0.121 0.000 1.241 163 K HN 0.483 nan 8.250 nan 0.000 0.486 164 G N -0.208 108.646 108.800 0.091 0.000 3.251 164 G HA2 0.786 4.739 3.960 -0.011 0.000 0.248 164 G HA3 0.786 4.739 3.960 -0.011 0.000 0.248 164 G C -0.541 174.236 174.900 -0.206 0.000 1.320 164 G CA -1.011 44.082 45.100 -0.011 0.000 0.982 164 G HN 0.037 nan 8.290 nan 0.000 0.575 165 L N -0.799 120.250 121.223 -0.289 0.000 2.319 165 L HA 0.802 5.136 4.340 -0.011 0.000 0.267 165 L C 0.111 176.645 176.870 -0.559 0.000 1.011 165 L CA -0.700 53.915 54.840 -0.374 0.000 0.818 165 L CB 2.438 44.333 42.059 -0.273 0.000 1.316 165 L HN 0.635 nan 8.230 nan 0.000 0.432 166 T N 0.675 114.926 114.554 -0.504 0.000 2.792 166 T HA 0.501 4.845 4.350 -0.011 0.000 0.303 166 T C -1.942 172.599 174.700 -0.265 0.000 1.310 166 T CA -0.489 61.219 62.100 -0.653 0.000 1.007 166 T CB 1.680 70.269 68.868 -0.465 0.000 1.335 166 T HN 0.485 nan 8.240 nan 0.000 0.504 167 L N 2.469 123.628 121.223 -0.106 0.000 2.287 167 L HA 0.828 5.161 4.340 -0.011 0.000 0.287 167 L C -0.502 176.420 176.870 0.086 0.000 1.022 167 L CA -0.038 54.858 54.840 0.093 0.000 0.814 167 L CB 1.553 43.772 42.059 0.267 0.000 1.217 167 L HN 0.735 nan 8.230 nan 0.000 0.420 168 T N 2.861 117.483 114.554 0.114 0.000 2.900 168 T HA 0.304 4.647 4.350 -0.011 0.000 0.303 168 T C -1.219 173.639 174.700 0.264 0.000 1.142 168 T CA -0.791 61.413 62.100 0.174 0.000 1.007 168 T CB 1.183 70.097 68.868 0.076 0.000 1.156 168 T HN 0.797 nan 8.240 nan 0.000 0.490 169 D N 2.555 123.111 120.400 0.261 0.000 2.382 169 D HA 0.081 4.715 4.640 -0.011 0.000 0.240 169 D C 1.016 177.321 176.300 0.010 0.000 1.146 169 D CA -0.562 53.429 54.000 -0.015 0.000 0.897 169 D CB 1.087 41.817 40.800 -0.116 0.000 1.197 169 D HN 0.631 nan 8.370 nan 0.000 0.432 170 R N 1.326 121.782 120.500 -0.073 0.000 2.092 170 R HA -0.094 4.240 4.340 -0.011 0.000 0.231 170 R C 2.263 178.600 176.300 0.061 0.000 1.119 170 R CA 1.543 57.654 56.100 0.017 0.000 0.970 170 R CB -0.747 29.517 30.300 -0.059 0.000 0.864 170 R HN 0.708 nan 8.270 nan 0.000 0.440 171 G N -0.408 108.383 108.800 -0.016 0.000 2.446 171 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.217 171 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.217 171 G C 1.285 176.223 174.900 0.063 0.000 1.168 171 G CA 1.394 46.498 45.100 0.006 0.000 0.771 171 G HN 0.375 nan 8.290 nan 0.000 0.551 172 T N 0.669 115.279 114.554 0.093 0.000 2.821 172 T HA -0.086 4.258 4.350 -0.011 0.000 0.267 172 T C 1.939 176.753 174.700 0.190 0.000 1.046 172 T CA 0.981 63.157 62.100 0.128 0.000 1.139 172 T CB -0.249 68.698 68.868 0.131 0.000 0.871 172 T HN 0.224 nan 8.240 nan 0.000 0.454 173 F N 1.584 121.570 119.950 0.059 0.000 2.171 173 F HA 0.031 4.552 4.527 -0.011 0.000 0.300 173 F C 1.858 177.736 175.800 0.131 0.000 1.090 173 F CA 0.363 58.414 58.000 0.086 0.000 1.293 173 F CB -0.553 38.468 39.000 0.035 0.000 1.013 173 F HN 0.059 nan 8.300 nan 0.000 0.486 174 I N 0.489 121.064 120.570 0.008 0.000 2.163 174 I HA -0.363 3.800 4.170 -0.011 0.000 0.243 174 I C 2.375 178.444 176.117 -0.079 0.000 1.085 174 I CA 1.673 62.921 61.300 -0.086 0.000 1.347 174 I CB -0.425 37.571 38.000 -0.006 0.000 1.044 174 I HN 0.069 nan 8.210 nan 0.000 0.408 175 K N -0.325 120.075 120.400 -0.001 0.000 2.009 175 K HA -0.274 4.040 4.320 -0.011 0.000 0.210 175 K C 2.236 178.851 176.600 0.024 0.000 1.049 175 K CA 2.088 58.386 56.287 0.017 0.000 0.929 175 K CB -0.675 31.858 32.500 0.054 0.000 0.714 175 K HN 0.248 nan 8.250 nan 0.000 0.440 176 Y N 2.352 122.621 120.300 -0.051 0.000 2.181 176 Y HA -0.295 4.249 4.550 -0.011 0.000 0.284 176 Y C 2.007 177.873 175.900 -0.057 0.000 1.179 176 Y CA 1.714 59.804 58.100 -0.017 0.000 1.179 176 Y CB -0.016 38.441 38.460 -0.006 0.000 0.973 176 Y HN 0.159 nan 8.280 nan 0.000 0.519 177 E N -0.689 119.398 120.200 -0.190 0.000 2.107 177 E HA -0.168 4.176 4.350 -0.011 0.000 0.191 177 E C 2.324 178.830 176.600 -0.157 0.000 0.982 177 E CA 1.273 57.519 56.400 -0.257 0.000 0.809 177 E CB -0.147 29.318 29.700 -0.392 0.000 0.756 177 E HN 0.627 nan 8.360 nan 0.000 0.459 178 S N 1.090 116.714 115.700 -0.126 0.000 2.419 178 S HA -0.124 4.340 4.470 -0.011 0.000 0.233 178 S C 1.571 176.096 174.600 -0.126 0.000 1.016 178 S CA 0.866 59.007 58.200 -0.099 0.000 0.974 178 S CB -0.217 62.941 63.200 -0.070 0.000 0.786 178 S HN 0.168 nan 8.310 nan 0.000 0.492 179 N N 2.140 120.740 118.700 -0.167 0.000 2.080 179 N HA -0.051 4.682 4.740 -0.011 0.000 0.189 179 N C 0.067 175.333 175.510 -0.407 0.000 1.036 179 N CA 1.259 54.135 53.050 -0.290 0.000 0.846 179 N CB -0.647 37.626 38.487 -0.357 0.000 1.015 179 N HN 0.604 nan 8.380 nan 0.000 0.423 180 H N 0.997 119.877 119.070 -0.317 0.000 2.508 180 H HA 0.249 4.799 4.556 -0.011 0.000 0.224 180 H C -0.294 174.946 175.328 -0.147 0.000 1.723 180 H CA -0.454 55.450 56.048 -0.240 0.000 1.251 180 H CB -0.276 29.298 29.762 -0.313 0.000 1.627 180 H HN 0.117 nan 8.280 nan 0.000 0.543 181 K N -0.071 120.293 120.400 -0.061 0.000 2.397 181 K HA 0.335 4.648 4.320 -0.011 0.000 0.265 181 K C 1.284 177.877 176.600 -0.011 0.000 0.982 181 K CA 0.384 56.648 56.287 -0.039 0.000 0.931 181 K CB 0.533 33.002 32.500 -0.052 0.000 0.943 181 K HN 0.522 nan 8.250 nan 0.000 0.501 182 G N 1.034 109.833 108.800 -0.003 0.000 3.675 182 G HA2 -0.273 3.681 3.960 -0.011 0.000 0.275 182 G HA3 -0.273 3.681 3.960 -0.011 0.000 0.275 182 G C -0.982 173.931 174.900 0.023 0.000 1.648 182 G CA -0.199 44.906 45.100 0.008 0.000 1.093 182 G HN 0.521 nan 8.290 nan 0.000 0.617 183 K N 2.187 122.607 120.400 0.033 0.000 2.394 183 K HA 0.541 4.854 4.320 -0.011 0.000 0.260 183 K C -2.890 173.748 176.600 0.064 0.000 0.967 183 K CA -1.546 54.767 56.287 0.045 0.000 0.855 183 K CB 2.548 35.070 32.500 0.038 0.000 1.101 183 K HN 0.247 nan 8.250 nan 0.000 0.433 184 P HA 0.210 nan 4.420 nan 0.000 0.276 184 P C -2.372 174.999 177.300 0.120 0.000 1.243 184 P CA -1.048 62.116 63.100 0.108 0.000 0.768 184 P CB -0.021 31.761 31.700 0.135 0.000 0.856 188 I N 4.280 124.778 120.570 -0.120 0.000 2.668 188 I HA 0.096 4.260 4.170 -0.011 0.000 0.285 188 I C 0.759 176.860 176.117 -0.026 0.000 1.168 188 I CA 0.679 61.864 61.300 -0.192 0.000 1.424 188 I CB 1.164 39.095 38.000 -0.115 0.000 1.377 188 I HN 0.422 nan 8.210 nan 0.000 0.560 189 V N 7.614 127.522 119.914 -0.010 0.000 3.548 189 V HA 0.329 4.443 4.120 -0.011 0.000 0.279 189 V C -0.014 176.162 176.094 0.137 0.000 1.446 189 V CA 0.131 62.505 62.300 0.122 0.000 1.023 189 V CB 0.841 32.776 31.823 0.188 0.000 0.820 189 V HN 0.585 nan 8.190 nan 0.000 0.438 190 L N 1.259 122.499 121.223 0.029 0.000 2.666 190 L HA 0.494 4.828 4.340 -0.011 0.000 0.259 190 L C -1.699 175.147 176.870 -0.041 0.000 0.919 190 L CA -0.125 54.712 54.840 -0.006 0.000 0.927 190 L CB 1.873 43.888 42.059 -0.073 0.000 1.423 190 L HN 0.398 nan 8.230 nan 0.000 0.426 191 E N 2.898 123.076 120.200 -0.036 0.000 2.423 191 E HA 0.695 5.039 4.350 -0.011 0.000 0.280 191 E C 0.097 176.673 176.600 -0.039 0.000 1.030 191 E CA -0.376 56.001 56.400 -0.040 0.000 0.812 191 E CB 1.906 31.588 29.700 -0.030 0.000 1.313 191 E HN 0.786 nan 8.360 nan 0.000 0.456 192 G N 0.867 109.643 108.800 -0.041 0.000 2.317 192 G HA2 -0.274 3.680 3.960 -0.011 0.000 0.227 192 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.227 192 G C 0.049 174.923 174.900 -0.043 0.000 1.042 192 G CA 0.164 45.241 45.100 -0.037 0.000 0.623 192 G HN 0.734 nan 8.290 nan 0.000 0.509 193 D N 1.057 121.420 120.400 -0.061 0.000 2.571 193 D HA 0.043 4.676 4.640 -0.011 0.000 0.231 193 D C 1.535 177.805 176.300 -0.051 0.000 1.133 193 D CA 0.206 54.161 54.000 -0.075 0.000 0.862 193 D CB 0.356 41.078 40.800 -0.129 0.000 1.179 193 D HN 0.143 nan 8.370 nan 0.000 0.474 194 N N 1.413 120.092 118.700 -0.034 0.000 2.205 194 N HA -0.154 4.580 4.740 -0.011 0.000 0.186 194 N C 1.520 177.041 175.510 0.019 0.000 1.015 194 N CA 0.953 54.007 53.050 0.006 0.000 0.862 194 N CB -0.204 38.291 38.487 0.015 0.000 0.986 194 N HN 0.422 nan 8.380 nan 0.000 0.429 195 T N -0.213 114.319 114.554 -0.036 0.000 3.113 195 T HA 0.088 4.432 4.350 -0.011 0.000 0.263 195 T C 1.380 176.061 174.700 -0.032 0.000 1.143 195 T CA 0.361 62.432 62.100 -0.048 0.000 1.090 195 T CB -0.066 68.725 68.868 -0.128 0.000 0.922 195 T HN 0.151 nan 8.240 nan 0.000 0.521 196 L N 0.027 121.241 121.223 -0.015 0.000 2.607 196 L HA 0.325 4.658 4.340 -0.011 0.000 0.228 196 L C 0.826 177.785 176.870 0.148 0.000 1.123 196 L CA -0.107 54.769 54.840 0.059 0.000 0.890 196 L CB 0.076 42.142 42.059 0.011 0.000 1.103 196 L HN -0.036 nan 8.230 nan 0.000 0.468 197 K N 0.895 121.341 120.400 0.077 0.000 2.326 197 K HA 0.091 4.405 4.320 -0.011 0.000 0.275 197 K C -0.005 176.537 176.600 -0.097 0.000 1.018 197 K CA -0.049 56.193 56.287 -0.075 0.000 0.962 197 K CB 0.469 32.894 32.500 -0.125 0.000 0.953 197 K HN -0.155 nan 8.250 nan 0.000 0.475 198 N N 2.332 120.810 118.700 -0.369 0.000 2.392 198 N HA 0.365 5.099 4.740 -0.011 0.000 0.283 198 N C -1.694 173.519 175.510 -0.496 0.000 1.003 198 N CA -0.425 52.468 53.050 -0.262 0.000 0.892 198 N CB 0.451 38.689 38.487 -0.414 0.000 1.193 198 N HN 0.258 nan 8.380 nan 0.000 0.487 199 F N 2.538 122.497 119.950 0.015 0.000 2.520 199 F HA 0.436 4.959 4.527 -0.008 0.000 0.322 199 F C -0.616 175.156 175.800 -0.046 0.000 1.103 199 F CA -0.732 57.300 58.000 0.054 0.000 0.926 199 F CB 1.273 40.311 39.000 0.064 0.000 1.154 199 F HN 0.315 nan 8.300 nan 0.000 0.453 200 Y N 0.624 121.138 120.300 0.356 0.000 2.352 200 Y HA 0.522 5.065 4.550 -0.012 0.000 0.339 200 Y C 0.070 176.147 175.900 0.295 0.000 0.992 200 Y CA -0.829 57.383 58.100 0.187 0.000 1.100 200 Y CB 1.930 40.276 38.460 -0.191 0.000 1.192 200 Y HN 0.418 nan 8.280 nan 0.000 0.458 201 S N 4.158 120.070 115.700 0.353 0.000 2.462 201 S HA 0.591 5.055 4.470 -0.011 0.000 0.294 201 S C -0.151 174.767 174.600 0.530 0.000 1.144 201 S CA -0.647 57.772 58.200 0.366 0.000 1.088 201 S CB 0.534 63.858 63.200 0.207 0.000 1.009 201 S HN 0.455 nan 8.310 nan 0.000 0.484 205 V N 2.729 122.787 119.914 0.239 0.000 2.529 205 V HA 0.091 4.204 4.120 -0.011 0.000 0.292 205 V C 0.874 177.041 176.094 0.122 0.000 1.028 205 V CA -0.191 62.220 62.300 0.185 0.000 1.074 205 V CB 0.860 32.775 31.823 0.153 0.000 0.958 205 V HN 0.831 nan 8.190 nan 0.000 0.481 206 N N 8.282 127.018 118.700 0.060 0.000 2.429 206 N HA 0.060 4.793 4.740 -0.011 0.000 0.271 206 N C -1.518 173.956 175.510 -0.059 0.000 1.272 206 N CA -1.511 51.522 53.050 -0.027 0.000 0.921 206 N CB 1.368 39.847 38.487 -0.013 0.000 1.128 206 N HN 0.316 nan 8.380 nan 0.000 0.481 207 P HA -0.049 nan 4.420 nan 0.000 0.223 207 P C 0.841 178.093 177.300 -0.080 0.000 1.151 207 P CA 0.917 63.946 63.100 -0.118 0.000 0.787 207 P CB 0.420 31.968 31.700 -0.253 0.000 0.788 208 K N 0.324 120.667 120.400 -0.094 0.000 2.209 208 K HA -0.101 4.213 4.320 -0.011 0.000 0.204 208 K C 2.112 178.697 176.600 -0.025 0.000 1.048 208 K CA 1.173 57.427 56.287 -0.056 0.000 0.940 208 K CB -0.215 32.251 32.500 -0.057 0.000 0.729 208 K HN 0.233 nan 8.250 nan 0.000 0.451 209 R N -2.130 118.362 120.500 -0.015 0.000 2.279 209 R HA 0.236 4.569 4.340 -0.011 0.000 0.195 209 R C -0.011 176.287 176.300 -0.003 0.000 0.905 209 R CA 0.259 56.360 56.100 0.001 0.000 1.044 209 R CB 0.062 30.376 30.300 0.023 0.000 1.056 209 R HN -0.049 nan 8.270 nan 0.000 0.535 210 c N 2.779 121.378 118.600 -0.001 0.000 2.439 210 c HA 0.336 4.900 4.570 -0.011 0.000 0.298 210 c C 1.057 175.156 174.090 0.016 0.000 1.094 210 c CA -0.770 55.564 56.329 0.008 0.000 1.609 210 c CB 0.353 42.875 42.510 0.019 0.000 1.723 210 c HN 0.500 nan 8.230 nan 0.000 0.423 211 E N 0.939 121.146 120.200 0.011 0.000 2.187 211 E HA -0.224 4.120 4.350 -0.011 0.000 0.199 211 E C 1.420 178.036 176.600 0.028 0.000 1.004 211 E CA 1.282 57.691 56.400 0.015 0.000 0.813 211 E CB 0.173 29.879 29.700 0.011 0.000 0.736 211 E HN 0.675 nan 8.360 nan 0.000 0.468 212 K N -0.257 120.160 120.400 0.029 0.000 2.373 212 K HA 0.271 4.585 4.320 -0.011 0.000 0.202 212 K C -0.044 176.584 176.600 0.046 0.000 1.025 212 K CA -0.264 56.043 56.287 0.034 0.000 1.115 212 K CB 1.219 33.733 32.500 0.024 0.000 0.858 212 K HN -0.036 nan 8.250 nan 0.000 0.525 213 A N 1.893 124.748 122.820 0.059 0.000 2.425 213 A HA 0.014 4.327 4.320 -0.011 0.000 0.249 213 A C -0.123 177.525 177.584 0.106 0.000 1.084 213 A CA -0.146 51.940 52.037 0.081 0.000 0.781 213 A CB 0.204 19.264 19.000 0.099 0.000 1.019 213 A HN 0.132 nan 8.150 nan 0.000 0.490 214 D N 1.498 121.955 120.400 0.095 0.000 2.498 214 D HA 0.032 4.665 4.640 -0.011 0.000 0.229 214 D C 0.587 176.964 176.300 0.130 0.000 1.188 214 D CA 0.056 54.111 54.000 0.092 0.000 1.028 214 D CB -0.394 40.438 40.800 0.053 0.000 1.087 214 D HN 0.550 nan 8.370 nan 0.000 0.510 215 Y N 3.573 123.901 120.300 0.047 0.000 2.314 215 Y HA -0.060 4.495 4.550 0.009 0.000 0.293 215 Y C 1.759 177.698 175.900 0.064 0.000 1.129 215 Y CA 1.381 59.516 58.100 0.057 0.000 1.201 215 Y CB 0.230 38.720 38.460 0.051 0.000 0.999 215 Y HN 0.161 nan 8.280 nan 0.000 0.541 216 K N -0.284 120.076 120.400 -0.068 0.000 2.009 216 K HA -0.170 4.144 4.320 -0.011 0.000 0.210 216 K C 2.380 178.917 176.600 -0.105 0.000 1.049 216 K CA 1.479 57.690 56.287 -0.127 0.000 0.929 216 K CB -0.847 31.647 32.500 -0.010 0.000 0.714 216 K HN 0.474 nan 8.250 nan 0.000 0.440 217 G N 0.939 109.724 108.800 -0.025 0.000 2.440 217 G HA2 -0.297 3.657 3.960 -0.011 0.000 0.218 217 G HA3 -0.297 3.657 3.960 -0.011 0.000 0.218 217 G C 1.594 176.512 174.900 0.029 0.000 1.154 217 G CA 1.138 46.251 45.100 0.022 0.000 0.767 217 G HN 0.389 nan 8.290 nan 0.000 0.552 218 A N 0.936 123.745 122.820 -0.018 0.000 1.877 218 A HA -0.019 4.295 4.320 -0.011 0.000 0.216 218 A C 2.218 179.788 177.584 -0.024 0.000 1.186 218 A CA 2.359 54.407 52.037 0.019 0.000 0.620 218 A CB -0.440 18.604 19.000 0.073 0.000 0.822 218 A HN 0.387 nan 8.150 nan 0.000 0.443 219 K N -0.031 120.210 120.400 -0.264 0.000 2.097 219 K HA -0.185 4.129 4.320 -0.011 0.000 0.206 219 K C 2.197 178.767 176.600 -0.049 0.000 1.049 219 K CA 1.929 58.076 56.287 -0.234 0.000 0.933 219 K CB -0.329 31.878 32.500 -0.488 0.000 0.717 219 K HN 0.609 nan 8.250 nan 0.000 0.442 220 Q N -0.832 118.971 119.800 0.005 0.000 2.050 220 Q HA -0.197 4.137 4.340 -0.011 0.000 0.202 220 Q C 1.923 178.061 176.000 0.231 0.000 0.980 220 Q CA 1.784 57.660 55.803 0.121 0.000 0.840 220 Q CB -0.288 28.535 28.738 0.142 0.000 0.898 220 Q HN 0.425 nan 8.270 nan 0.000 0.424 221 F N 0.937 120.903 119.950 0.027 0.000 2.134 221 F HA -0.169 4.349 4.527 -0.014 0.000 0.299 221 F C 1.821 177.615 175.800 -0.011 0.000 1.097 221 F CA 1.298 59.200 58.000 -0.165 0.000 1.264 221 F CB -0.229 38.546 39.000 -0.374 0.000 1.001 221 F HN 0.075 nan 8.300 nan 0.000 0.479 222 I N 0.107 120.624 120.570 -0.088 0.000 2.226 222 I HA -0.290 3.874 4.170 -0.011 0.000 0.245 222 I C 1.958 178.008 176.117 -0.112 0.000 1.100 222 I CA 1.482 62.684 61.300 -0.163 0.000 1.374 222 I CB -0.548 37.438 38.000 -0.024 0.000 1.057 222 I HN 0.066 nan 8.210 nan 0.000 0.413 223 D N -0.129 120.264 120.400 -0.013 0.000 2.144 223 D HA -0.235 4.399 4.640 -0.011 0.000 0.199 223 D C 1.629 177.954 176.300 0.042 0.000 0.984 223 D CA 1.016 55.026 54.000 0.017 0.000 0.834 223 D CB -0.362 40.469 40.800 0.051 0.000 0.955 223 D HN 0.451 nan 8.370 nan 0.000 0.465 224 W N 1.653 122.890 121.300 -0.106 0.000 2.333 224 W HA -0.166 4.485 4.660 -0.015 0.000 0.316 224 W C 1.958 178.377 176.519 -0.166 0.000 1.215 224 W CA 1.067 58.371 57.345 -0.070 0.000 1.278 224 W CB -0.293 29.207 29.460 0.068 0.000 1.154 224 W HN -0.181 nan 8.180 nan 0.000 0.486 225 I N 0.170 120.539 120.570 -0.334 0.000 2.208 225 I HA -0.263 3.901 4.170 -0.011 0.000 0.245 225 I C 2.232 178.133 176.117 -0.359 0.000 1.097 225 I CA 1.450 62.435 61.300 -0.526 0.000 1.363 225 I CB -1.645 36.052 38.000 -0.504 0.000 1.051 225 I HN -0.089 nan 8.210 nan 0.000 0.413 226 V N 1.195 120.971 119.914 -0.230 0.000 2.970 226 V HA -0.088 4.025 4.120 -0.011 0.000 0.260 226 V C 1.523 177.531 176.094 -0.143 0.000 1.100 226 V CA 0.691 62.902 62.300 -0.149 0.000 1.122 226 V CB -0.412 31.358 31.823 -0.090 0.000 0.721 226 V HN 0.542 nan 8.190 nan 0.000 0.483 227 S N -0.142 115.455 115.700 -0.171 0.000 2.568 227 S HA -0.028 4.436 4.470 -0.011 0.000 0.282 227 S C 1.184 175.690 174.600 -0.157 0.000 1.338 227 S CA 0.194 58.312 58.200 -0.138 0.000 1.045 227 S CB 1.074 64.199 63.200 -0.124 0.000 0.873 227 S HN 0.393 nan 8.310 nan 0.000 0.516 228 E N 2.310 122.447 120.200 -0.104 0.000 2.070 228 E HA -0.147 4.196 4.350 -0.011 0.000 0.197 228 E C 1.008 177.537 176.600 -0.119 0.000 1.004 228 E CA 1.460 57.802 56.400 -0.096 0.000 0.805 228 E CB -0.305 29.358 29.700 -0.062 0.000 0.744 228 E HN 0.767 nan 8.360 nan 0.000 0.451 232 A N 1.462 124.184 122.820 -0.163 0.000 1.933 232 A HA -0.191 4.123 4.320 -0.011 0.000 0.218 232 A C 1.883 179.356 177.584 -0.185 0.000 1.175 232 A CA 2.118 54.069 52.037 -0.143 0.000 0.628 232 A CB -0.383 18.559 19.000 -0.096 0.000 0.814 232 A HN 0.424 nan 8.150 nan 0.000 0.444 233 E N -0.285 119.792 120.200 -0.205 0.000 2.072 233 E HA -0.133 4.211 4.350 -0.011 0.000 0.191 233 E C 1.827 178.097 176.600 -0.551 0.000 0.985 233 E CA 1.164 57.445 56.400 -0.199 0.000 0.801 233 E CB -0.202 29.441 29.700 -0.095 0.000 0.750 233 E HN 0.660 nan 8.360 nan 0.000 0.452 234 I N 0.780 120.926 120.570 -0.706 0.000 2.226 234 I HA -0.245 3.919 4.170 -0.011 0.000 0.245 234 I C 2.459 177.969 176.117 -1.012 0.000 1.100 234 I CA 0.941 61.477 61.300 -1.275 0.000 1.374 234 I CB -0.291 37.386 38.000 -0.537 0.000 1.057 234 I HN 0.181 nan 8.210 nan 0.000 0.413 235 A N 0.366 122.896 122.820 -0.484 0.000 2.084 235 A HA -0.192 4.122 4.320 -0.011 0.000 0.221 235 A C 1.529 178.969 177.584 -0.239 0.000 1.161 235 A CA 1.669 53.542 52.037 -0.273 0.000 0.653 235 A CB -0.541 18.361 19.000 -0.164 0.000 0.802 235 A HN 0.423 nan 8.150 nan 0.000 0.457 236 N N -0.246 118.270 118.700 -0.308 0.000 2.451 236 N HA 0.270 5.003 4.740 -0.011 0.000 0.264 236 N C -0.914 174.671 175.510 0.124 0.000 1.167 236 N CA -0.006 52.990 53.050 -0.089 0.000 0.898 236 N CB -0.058 38.407 38.487 -0.036 0.000 1.176 236 N HN 0.234 nan 8.380 nan 0.000 0.507 237 F N 0.000 119.984 119.950 0.056 0.000 2.286 237 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 237 F CA 0.000 58.053 58.000 0.089 0.000 1.383 237 F CB 0.000 39.128 39.000 0.213 0.000 1.145 237 F HN 0.000 nan 8.300 nan 0.000 0.574