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 1npz_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVTLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.875 54.840 0.058 0.000 0.813 1 L CB 0.000 42.104 42.059 0.075 0.000 0.961 2 P HA 0.194 nan 4.420 nan 0.000 0.272 2 P C -0.437 176.911 177.300 0.080 0.000 1.230 2 P CA -0.292 62.818 63.100 0.018 0.000 0.788 2 P CB 1.027 32.690 31.700 -0.063 0.000 0.949 3 D N -0.740 119.673 120.400 0.021 0.000 2.264 3 D HA -0.036 4.603 4.640 -0.002 0.000 0.208 3 D C 0.710 177.041 176.300 0.051 0.000 0.966 3 D CA 1.155 55.179 54.000 0.039 0.000 0.864 3 D CB 0.087 40.876 40.800 -0.018 0.000 0.933 3 D HN 0.540 nan 8.370 nan 0.000 0.499 4 S N -0.918 114.704 115.700 -0.129 0.000 2.543 4 S HA 0.520 4.988 4.470 -0.002 0.000 0.274 4 S C -0.959 173.304 174.600 -0.561 0.000 1.149 4 S CA -0.942 57.015 58.200 -0.404 0.000 0.866 4 S CB 1.926 64.986 63.200 -0.233 0.000 1.111 4 S HN 0.046 nan 8.310 nan 0.000 0.457 5 V N -0.764 118.655 119.914 -0.825 0.000 2.971 5 V HA 0.907 5.025 4.120 -0.002 0.000 0.309 5 V C -1.966 173.836 176.094 -0.486 0.000 1.130 5 V CA -0.490 61.410 62.300 -0.666 0.000 0.964 5 V CB 2.088 33.447 31.823 -0.774 0.000 1.029 5 V HN 1.093 nan 8.190 nan 0.000 0.427 6 D N 3.031 123.185 120.400 -0.410 0.000 2.336 6 D HA 0.320 4.959 4.640 -0.002 0.000 0.248 6 D C 0.047 176.235 176.300 -0.187 0.000 1.326 6 D CA -0.370 53.511 54.000 -0.198 0.000 0.973 6 D CB 1.113 41.837 40.800 -0.126 0.000 1.255 6 D HN 0.709 nan 8.370 nan 0.000 0.558 7 W N 2.520 123.807 121.300 -0.023 0.000 2.480 7 W HA -0.019 4.640 4.660 -0.001 0.000 0.257 7 W C 2.097 178.617 176.519 0.002 0.000 1.235 7 W CA 0.134 57.475 57.345 -0.006 0.000 1.218 7 W CB 0.072 29.542 29.460 0.017 0.000 1.131 7 W HN 0.296 nan 8.180 nan 0.000 0.606 8 R N 0.254 120.854 120.500 0.167 0.000 2.148 8 R HA -0.116 4.223 4.340 -0.002 0.000 0.227 8 R C 1.630 177.961 176.300 0.053 0.000 1.103 8 R CA 1.204 57.364 56.100 0.099 0.000 0.983 8 R CB -0.352 29.951 30.300 0.006 0.000 0.874 8 R HN 0.344 nan 8.270 nan 0.000 0.451 9 E N 0.592 120.795 120.200 0.004 0.000 2.347 9 E HA -0.105 4.244 4.350 -0.002 0.000 0.196 9 E C 0.714 177.310 176.600 -0.005 0.000 1.008 9 E CA 0.776 57.160 56.400 -0.027 0.000 0.852 9 E CB 0.244 29.894 29.700 -0.084 0.000 0.783 9 E HN 0.253 nan 8.360 nan 0.000 0.505 10 K N -0.279 120.146 120.400 0.041 0.000 2.498 10 K HA 0.155 4.474 4.320 -0.002 0.000 0.207 10 K C 0.510 177.185 176.600 0.126 0.000 1.033 10 K CA 0.256 56.591 56.287 0.079 0.000 1.138 10 K CB 1.125 33.687 32.500 0.103 0.000 0.860 10 K HN 0.114 nan 8.250 nan 0.000 0.490 11 G N 0.866 109.729 108.800 0.105 0.000 2.258 11 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.274 11 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.274 11 G C 0.620 175.590 174.900 0.117 0.000 1.021 11 G CA 0.377 45.536 45.100 0.098 0.000 0.798 11 G HN 0.485 nan 8.290 nan 0.000 0.507 12 C N -0.365 119.035 119.300 0.166 0.000 2.754 12 C HA 0.503 4.962 4.460 -0.002 0.000 0.276 12 C C 1.077 176.131 174.990 0.108 0.000 1.264 12 C CA -0.019 59.079 59.018 0.134 0.000 1.700 12 C CB -0.643 27.200 27.740 0.171 0.000 1.885 12 C HN 0.409 nan 8.230 nan 0.000 0.607 13 V N 1.564 121.558 119.914 0.134 0.000 2.531 13 V HA 0.429 4.548 4.120 -0.002 0.000 0.301 13 V C 0.531 176.699 176.094 0.124 0.000 1.034 13 V CA -0.297 62.085 62.300 0.137 0.000 0.865 13 V CB 1.783 33.728 31.823 0.203 0.000 0.995 13 V HN 0.436 nan 8.190 nan 0.000 0.424 14 T N 1.360 115.974 114.554 0.100 0.000 2.770 14 T HA 0.430 4.779 4.350 -0.002 0.000 0.281 14 T C 0.134 174.894 174.700 0.100 0.000 0.981 14 T CA -0.635 61.518 62.100 0.088 0.000 0.955 14 T CB 0.743 69.649 68.868 0.064 0.000 1.060 14 T HN 0.652 nan 8.240 nan 0.000 0.531 15 E N 0.008 120.257 120.200 0.082 0.000 2.404 15 E HA 0.265 4.614 4.350 -0.002 0.000 0.261 15 E C -0.254 176.321 176.600 -0.042 0.000 1.074 15 E CA -0.559 55.881 56.400 0.067 0.000 0.917 15 E CB 0.710 30.458 29.700 0.080 0.000 0.965 15 E HN 0.367 nan 8.360 nan 0.000 0.433 16 V N 3.945 123.752 119.914 -0.178 0.000 2.599 16 V HA -0.052 4.067 4.120 -0.002 0.000 0.300 16 V C 0.513 176.430 176.094 -0.295 0.000 1.034 16 V CA 0.446 62.557 62.300 -0.315 0.000 1.115 16 V CB 0.274 31.805 31.823 -0.487 0.000 0.934 16 V HN 0.505 nan 8.190 nan 0.000 0.485 17 K N 3.636 123.853 120.400 -0.304 0.000 2.132 17 K HA 0.421 4.740 4.320 -0.002 0.000 0.241 17 K C -0.824 175.569 176.600 -0.345 0.000 1.000 17 K CA -0.723 55.364 56.287 -0.334 0.000 0.911 17 K CB 1.380 33.577 32.500 -0.504 0.000 1.093 17 K HN 0.586 nan 8.250 nan 0.000 0.460 18 Y N 2.129 122.196 120.300 -0.389 0.000 2.447 18 Y HA 0.077 4.626 4.550 -0.002 0.000 0.325 18 Y C 1.259 177.027 175.900 -0.219 0.000 0.976 18 Y CA -0.482 57.477 58.100 -0.235 0.000 1.280 18 Y CB 0.872 39.291 38.460 -0.068 0.000 1.104 18 Y HN 0.615 nan 8.280 nan 0.000 0.486 19 Q N 4.237 123.647 119.800 -0.650 0.000 2.291 19 Q HA 0.207 4.546 4.340 -0.002 0.000 0.205 19 Q C 1.128 177.022 176.000 -0.177 0.000 0.970 19 Q CA 0.839 56.436 55.803 -0.343 0.000 0.876 19 Q CB 0.015 28.652 28.738 -0.168 0.000 0.935 19 Q HN 0.916 nan 8.270 nan 0.000 0.455 20 G N 1.541 109.838 108.800 -0.837 0.000 2.645 20 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.246 20 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.246 20 G C 0.017 174.766 174.900 -0.252 0.000 1.322 20 G CA 0.292 45.078 45.100 -0.522 0.000 0.898 20 G HN 0.845 nan 8.290 nan 0.000 0.573 21 S N -1.280 114.348 115.700 -0.119 0.000 3.697 21 S HA 0.459 4.928 4.470 -0.002 0.000 0.207 21 S C 0.148 174.724 174.600 -0.040 0.000 1.459 21 S CA 0.407 58.556 58.200 -0.086 0.000 1.122 21 S CB -0.125 63.040 63.200 -0.059 0.000 1.311 21 S HN 2.014 nan 8.310 nan 0.000 0.487 22 c N 1.554 120.152 118.600 -0.003 0.000 2.607 22 c HA 0.750 5.319 4.570 -0.002 0.000 0.350 22 c C 0.949 175.101 174.090 0.103 0.000 1.101 22 c CA -0.328 56.037 56.329 0.060 0.000 1.282 22 c CB 0.286 42.857 42.510 0.101 0.000 1.825 22 c HN 0.766 nan 8.230 nan 0.000 0.460 23 G N 4.090 112.953 108.800 0.105 0.000 3.353 23 G HA2 0.412 4.371 3.960 -0.002 0.000 0.247 23 G HA3 0.412 4.371 3.960 -0.002 0.000 0.247 23 G C 0.858 175.907 174.900 0.247 0.000 1.025 23 G CA 0.501 45.692 45.100 0.152 0.000 1.863 23 G HN 1.477 nan 8.290 nan 0.000 0.635 24 A N -0.046 122.872 122.820 0.162 0.000 2.476 24 A HA 0.208 4.527 4.320 -0.002 0.000 0.263 24 A C 2.237 179.700 177.584 -0.203 0.000 1.342 24 A CA 0.517 52.469 52.037 -0.142 0.000 0.926 24 A CB -0.985 17.924 19.000 -0.152 0.000 1.019 24 A HN 0.918 nan 8.150 nan 0.000 0.515 25 C N -1.095 118.282 119.300 0.127 0.000 2.403 25 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 25 C C 2.485 177.481 174.990 0.010 0.000 1.248 25 C CA 0.903 60.025 59.018 0.174 0.000 1.762 25 C CB -1.889 26.065 27.740 0.357 0.000 2.014 25 C HN 0.878 nan 8.230 nan 0.000 0.486 26 W N 2.454 123.730 121.300 -0.040 0.000 2.363 26 W HA 0.062 4.721 4.660 -0.002 0.000 0.296 26 W C 2.219 178.628 176.519 -0.183 0.000 1.212 26 W CA 1.296 58.564 57.345 -0.128 0.000 1.260 26 W CB -1.512 27.852 29.460 -0.161 0.000 1.131 26 W HN 0.482 nan 8.180 nan 0.000 0.530 27 A N 0.961 123.049 122.820 -1.220 0.000 1.898 27 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 27 A C 1.889 179.033 177.584 -0.733 0.000 1.181 27 A CA 1.450 52.754 52.037 -1.222 0.000 0.620 27 A CB -1.355 16.648 19.000 -1.661 0.000 0.819 27 A HN 0.178 nan 8.150 nan 0.000 0.442 28 F N 0.259 119.921 119.950 -0.480 0.000 2.146 28 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 28 F C 2.995 178.655 175.800 -0.233 0.000 1.096 28 F CA 1.507 59.305 58.000 -0.336 0.000 1.275 28 F CB -0.625 38.176 39.000 -0.331 0.000 1.008 28 F HN 0.273 nan 8.300 nan 0.000 0.480 29 S N -0.020 115.649 115.700 -0.052 0.000 2.370 29 S HA -0.218 4.251 4.470 -0.002 0.000 0.226 29 S C 2.267 176.848 174.600 -0.031 0.000 1.033 29 S CA 1.275 59.439 58.200 -0.061 0.000 1.011 29 S CB -0.556 62.589 63.200 -0.091 0.000 0.852 29 S HN 0.296 nan 8.310 nan 0.000 0.457 30 A N 1.317 124.077 122.820 -0.100 0.000 1.855 30 A HA 0.017 4.336 4.320 -0.002 0.000 0.215 30 A C 2.502 180.162 177.584 0.127 0.000 1.191 30 A CA 1.944 53.962 52.037 -0.032 0.000 0.613 30 A CB -1.300 17.541 19.000 -0.266 0.000 0.829 30 A HN 0.992 nan 8.150 nan 0.000 0.442 31 V N -1.570 118.326 119.914 -0.031 0.000 2.407 31 V HA -0.041 4.078 4.120 -0.002 0.000 0.248 31 V C 2.410 178.516 176.094 0.021 0.000 1.055 31 V CA 1.977 64.269 62.300 -0.013 0.000 1.049 31 V CB -1.908 29.851 31.823 -0.107 0.000 0.662 31 V HN 0.425 nan 8.190 nan 0.000 0.455 32 G N 0.153 108.965 108.800 0.020 0.000 2.442 32 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.219 32 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.219 32 G C 1.694 176.607 174.900 0.021 0.000 1.141 32 G CA 1.384 46.499 45.100 0.025 0.000 0.763 32 G HN 0.911 nan 8.290 nan 0.000 0.554 33 A N 0.006 122.860 122.820 0.057 0.000 1.929 33 A HA 0.212 4.531 4.320 -0.002 0.000 0.216 33 A C 2.291 179.855 177.584 -0.034 0.000 1.176 33 A CA 1.428 53.482 52.037 0.028 0.000 0.628 33 A CB -0.304 18.779 19.000 0.138 0.000 0.816 33 A HN 0.388 nan 8.150 nan 0.000 0.444 34 L N 0.201 121.428 121.223 0.006 0.000 2.156 34 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 34 L C 2.066 178.916 176.870 -0.033 0.000 1.095 34 L CA 1.948 56.764 54.840 -0.040 0.000 0.770 34 L CB -0.621 41.441 42.059 0.005 0.000 0.914 34 L HN 0.498 nan 8.230 nan 0.000 0.439 35 E N -0.347 119.846 120.200 -0.012 0.000 2.097 35 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 35 E C 2.151 178.736 176.600 -0.026 0.000 1.000 35 E CA 1.305 57.702 56.400 -0.006 0.000 0.804 35 E CB -0.313 29.395 29.700 0.013 0.000 0.740 35 E HN 0.642 nan 8.360 nan 0.000 0.454 36 A N 1.037 123.818 122.820 -0.065 0.000 1.930 36 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 36 A C 2.090 179.590 177.584 -0.139 0.000 1.175 36 A CA 1.030 52.996 52.037 -0.119 0.000 0.627 36 A CB -0.173 18.681 19.000 -0.244 0.000 0.815 36 A HN 0.087 nan 8.150 nan 0.000 0.443 37 Q N -0.808 118.912 119.800 -0.132 0.000 2.119 37 Q HA -0.116 4.222 4.340 -0.002 0.000 0.201 37 Q C 2.073 178.039 176.000 -0.058 0.000 0.972 37 Q CA 1.213 56.951 55.803 -0.109 0.000 0.847 37 Q CB -0.696 27.982 28.738 -0.100 0.000 0.903 37 Q HN 0.584 nan 8.270 nan 0.000 0.433 38 L N 1.459 122.659 121.223 -0.039 0.000 1.994 38 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 38 L C 2.327 179.196 176.870 -0.002 0.000 1.071 38 L CA 2.079 56.912 54.840 -0.012 0.000 0.745 38 L CB -0.656 41.404 42.059 0.001 0.000 0.892 38 L HN 0.044 nan 8.230 nan 0.000 0.431 39 K N -0.186 120.214 120.400 -0.000 0.000 2.009 39 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 39 K C 2.010 178.622 176.600 0.019 0.000 1.049 39 K CA 2.108 58.406 56.287 0.018 0.000 0.929 39 K CB -0.749 31.768 32.500 0.029 0.000 0.714 39 K HN 0.435 nan 8.250 nan 0.000 0.440 40 L N 0.170 121.395 121.223 0.003 0.000 2.187 40 L HA -0.153 4.186 4.340 -0.002 0.000 0.213 40 L C 2.537 179.416 176.870 0.014 0.000 1.100 40 L CA 1.493 56.342 54.840 0.015 0.000 0.765 40 L CB -0.277 41.772 42.059 -0.017 0.000 0.904 40 L HN 0.258 nan 8.230 nan 0.000 0.437 41 K N -0.829 119.573 120.400 0.003 0.000 2.352 41 K HA -0.014 4.305 4.320 -0.002 0.000 0.194 41 K C 1.510 178.117 176.600 0.012 0.000 1.038 41 K CA 1.103 57.394 56.287 0.006 0.000 1.023 41 K CB 0.435 32.934 32.500 -0.002 0.000 0.840 41 K HN 0.307 nan 8.250 nan 0.000 0.519 42 T N -4.750 109.812 114.554 0.015 0.000 3.058 42 T HA 0.234 4.583 4.350 -0.002 0.000 0.278 42 T C 1.163 175.877 174.700 0.023 0.000 0.974 42 T CA 0.351 62.462 62.100 0.018 0.000 0.893 42 T CB 0.932 69.811 68.868 0.019 0.000 1.138 42 T HN 0.195 nan 8.240 nan 0.000 0.529 43 G N 1.856 110.671 108.800 0.026 0.000 2.189 43 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.267 43 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.267 43 G C -0.084 174.835 174.900 0.032 0.000 0.975 43 G CA 0.570 45.689 45.100 0.031 0.000 0.644 43 G HN 0.708 nan 8.290 nan 0.000 0.537 44 K N -0.525 119.894 120.400 0.031 0.000 2.207 44 K HA 0.706 5.025 4.320 -0.002 0.000 0.255 44 K C -0.864 175.757 176.600 0.035 0.000 0.941 44 K CA -1.045 55.262 56.287 0.033 0.000 0.825 44 K CB 2.411 34.930 32.500 0.032 0.000 1.119 44 K HN 0.106 nan 8.250 nan 0.000 0.430 45 L N 3.286 124.533 121.223 0.040 0.000 2.294 45 L HA 0.406 4.744 4.340 -0.002 0.000 0.283 45 L C -1.446 175.450 176.870 0.044 0.000 1.015 45 L CA -0.473 54.392 54.840 0.042 0.000 0.831 45 L CB 1.421 43.510 42.059 0.050 0.000 1.217 45 L HN 0.363 nan 8.230 nan 0.000 0.420 46 V N 2.898 122.837 119.914 0.042 0.000 2.709 46 V HA 0.489 4.608 4.120 -0.002 0.000 0.308 46 V C 0.006 176.126 176.094 0.044 0.000 1.062 46 V CA -0.559 61.769 62.300 0.046 0.000 0.901 46 V CB 2.318 34.170 31.823 0.049 0.000 1.003 46 V HN 0.805 nan 8.190 nan 0.000 0.425 47 T N 3.624 118.207 114.554 0.047 0.000 2.851 47 T HA 0.634 4.983 4.350 -0.002 0.000 0.298 47 T C -0.241 174.481 174.700 0.038 0.000 0.977 47 T CA -0.312 61.814 62.100 0.043 0.000 1.126 47 T CB 0.317 69.216 68.868 0.051 0.000 0.916 47 T HN 0.373 nan 8.240 nan 0.000 0.529 48 L N 2.576 123.811 121.223 0.020 0.000 2.439 48 L HA 0.432 4.771 4.340 -0.002 0.000 0.259 48 L C 1.100 177.948 176.870 -0.035 0.000 1.129 48 L CA -1.035 53.811 54.840 0.011 0.000 0.803 48 L CB 1.149 43.214 42.059 0.009 0.000 1.161 48 L HN 0.721 nan 8.230 nan 0.000 0.462 49 S N 0.371 116.045 115.700 -0.043 0.000 2.414 49 S HA 0.271 4.739 4.470 -0.002 0.000 0.290 49 S C 0.885 175.309 174.600 -0.294 0.000 1.160 49 S CA -0.177 57.945 58.200 -0.130 0.000 1.069 49 S CB 0.795 63.929 63.200 -0.110 0.000 1.012 49 S HN 0.665 nan 8.310 nan 0.000 0.510 50 A N 4.547 127.118 122.820 -0.415 0.000 1.968 50 A HA -0.026 4.292 4.320 -0.002 0.000 0.217 50 A C 2.033 179.279 177.584 -0.563 0.000 1.169 50 A CA 1.221 52.835 52.037 -0.705 0.000 0.638 50 A CB -0.623 17.515 19.000 -1.437 0.000 0.812 50 A HN 0.761 nan 8.150 nan 0.000 0.446 51 Q N 0.613 120.188 119.800 -0.376 0.000 2.170 51 Q HA -0.180 4.159 4.340 -0.002 0.000 0.203 51 Q C 1.764 177.349 176.000 -0.691 0.000 0.976 51 Q CA 2.073 57.653 55.803 -0.371 0.000 0.858 51 Q CB -0.641 27.949 28.738 -0.247 0.000 0.907 51 Q HN 0.827 nan 8.270 nan 0.000 0.433 52 N N -1.182 116.965 118.700 -0.922 0.000 2.043 52 N HA -0.171 4.568 4.740 -0.002 0.000 0.193 52 N C 1.580 176.832 175.510 -0.430 0.000 1.037 52 N CA 1.309 53.903 53.050 -0.761 0.000 0.851 52 N CB -0.090 38.192 38.487 -0.342 0.000 1.027 52 N HN 0.266 nan 8.380 nan 0.000 0.422 53 L N 0.313 121.284 121.223 -0.419 0.000 2.046 53 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 53 L C 2.393 179.096 176.870 -0.278 0.000 1.077 53 L CA 0.782 55.372 54.840 -0.416 0.000 0.747 53 L CB -0.511 41.282 42.059 -0.442 0.000 0.896 53 L HN 0.124 nan 8.230 nan 0.000 0.432 54 V N -0.003 119.719 119.914 -0.320 0.000 2.332 54 V HA -0.291 3.827 4.120 -0.002 0.000 0.248 54 V C 2.029 178.107 176.094 -0.027 0.000 1.055 54 V CA 2.019 64.263 62.300 -0.093 0.000 1.038 54 V CB -0.489 31.254 31.823 -0.133 0.000 0.651 54 V HN 0.471 nan 8.190 nan 0.000 0.450 55 D N -1.051 119.294 120.400 -0.092 0.000 2.183 55 D HA -0.052 4.587 4.640 -0.002 0.000 0.205 55 D C 1.955 178.234 176.300 -0.034 0.000 0.962 55 D CA 1.449 55.442 54.000 -0.011 0.000 0.849 55 D CB -0.143 40.714 40.800 0.094 0.000 0.978 55 D HN 0.509 nan 8.370 nan 0.000 0.488 56 c N -0.340 118.158 118.600 -0.169 0.000 2.700 56 c HA 0.204 4.773 4.570 -0.002 0.000 0.297 56 c C 1.499 175.293 174.090 -0.494 0.000 1.293 56 c CA -0.534 55.635 56.329 -0.267 0.000 1.756 56 c CB -0.186 42.157 42.510 -0.278 0.000 2.210 56 c HN 0.099 nan 8.230 nan 0.000 0.553 57 S N 1.902 117.198 115.700 -0.673 0.000 3.363 57 S HA 0.336 4.805 4.470 -0.002 0.000 0.267 57 S C 0.714 175.270 174.600 -0.073 0.000 1.288 57 S CA 0.034 57.889 58.200 -0.575 0.000 0.948 57 S CB -0.402 62.405 63.200 -0.656 0.000 1.397 57 S HN 0.721 nan 8.310 nan 0.000 0.493 58 T N 1.511 116.119 114.554 0.091 0.000 2.579 58 T HA 0.350 4.698 4.350 -0.002 0.000 0.214 58 T C 1.392 176.151 174.700 0.098 0.000 0.899 58 T CA 0.184 62.329 62.100 0.076 0.000 1.323 58 T CB -0.597 68.300 68.868 0.048 0.000 2.982 58 T HN 0.336 nan 8.240 nan 0.000 0.440 59 E N 1.327 121.556 120.200 0.049 0.000 2.086 59 E HA -0.269 4.079 4.350 -0.002 0.000 0.205 59 E C 2.128 178.723 176.600 -0.008 0.000 1.027 59 E CA 2.379 58.788 56.400 0.013 0.000 0.830 59 E CB -0.620 29.082 29.700 0.004 0.000 0.751 59 E HN 0.691 nan 8.360 nan 0.000 0.456 60 K N -1.287 119.093 120.400 -0.033 0.000 2.160 60 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 60 K C 1.193 177.552 176.600 -0.401 0.000 1.047 60 K CA 1.701 57.853 56.287 -0.225 0.000 0.930 60 K CB -0.295 32.028 32.500 -0.295 0.000 0.720 60 K HN 0.324 nan 8.250 nan 0.000 0.450 61 Y N -0.669 119.641 120.300 0.017 0.000 2.485 61 Y HA 0.259 4.808 4.550 -0.002 0.000 0.260 61 Y C 1.255 177.171 175.900 0.027 0.000 1.173 61 Y CA 0.147 58.262 58.100 0.025 0.000 1.252 61 Y CB 0.928 39.407 38.460 0.031 0.000 1.123 61 Y HN 0.277 nan 8.280 nan 0.000 0.524 62 G N 0.450 109.303 108.800 0.088 0.000 2.155 62 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.257 62 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.257 62 G C -0.045 174.863 174.900 0.014 0.000 0.983 62 G CA 0.048 45.208 45.100 0.100 0.000 0.676 62 G HN 0.313 nan 8.290 nan 0.000 0.528 63 N N -0.003 118.634 118.700 -0.105 0.000 2.492 63 N HA 0.518 5.257 4.740 -0.002 0.000 0.289 63 N C 0.573 175.914 175.510 -0.281 0.000 1.133 63 N CA -0.231 52.566 53.050 -0.423 0.000 0.961 63 N CB 1.083 39.181 38.487 -0.648 0.000 1.186 63 N HN 0.273 nan 8.380 nan 0.000 0.493 64 K N 0.655 120.850 120.400 -0.341 0.000 2.934 64 K HA 0.241 4.560 4.320 -0.002 0.000 0.210 64 K C 0.862 177.453 176.600 -0.015 0.000 1.122 64 K CA -0.372 55.829 56.287 -0.144 0.000 1.033 64 K CB 0.439 32.852 32.500 -0.144 0.000 0.779 64 K HN 0.810 nan 8.250 nan 0.000 0.459 65 G N 1.267 110.140 108.800 0.121 0.000 2.660 65 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.321 65 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.321 65 G C 1.096 176.189 174.900 0.321 0.000 1.246 65 G CA 0.654 45.928 45.100 0.290 0.000 1.000 65 G HN 0.414 nan 8.290 nan 0.000 0.550 66 c N 1.549 120.248 118.600 0.164 0.000 2.466 66 c HA 0.132 4.701 4.570 -0.002 0.000 0.283 66 c C 2.117 176.274 174.090 0.111 0.000 1.472 66 c CA 1.006 57.417 56.329 0.136 0.000 1.765 66 c CB -1.325 41.222 42.510 0.062 0.000 1.724 66 c HN 0.555 nan 8.230 nan 0.000 0.560 67 N N 0.478 119.223 118.700 0.075 0.000 2.230 67 N HA 0.282 5.021 4.740 -0.002 0.000 0.202 67 N C 0.624 176.104 175.510 -0.050 0.000 1.119 67 N CA 0.830 53.884 53.050 0.007 0.000 0.851 67 N CB 0.650 39.120 38.487 -0.028 0.000 0.990 67 N HN 0.604 nan 8.380 nan 0.000 0.497 68 G N -1.278 107.510 108.800 -0.019 0.000 2.484 68 G HA2 0.338 4.296 3.960 -0.002 0.000 0.685 68 G HA3 0.338 4.296 3.960 -0.002 0.000 0.685 68 G C -0.519 173.789 174.900 -0.987 0.000 1.294 68 G CA -0.571 44.360 45.100 -0.282 0.000 0.879 68 G HN 0.440 nan 8.290 nan 0.000 0.646 69 G N -1.228 106.621 108.800 -1.585 0.000 2.561 69 G HA2 0.825 4.783 3.960 -0.002 0.000 0.310 69 G HA3 0.825 4.783 3.960 -0.002 0.000 0.310 69 G C -1.783 172.256 174.900 -1.435 0.000 1.292 69 G CA -0.506 43.338 45.100 -2.094 0.000 0.811 69 G HN 1.148 nan 8.290 nan 0.000 0.482 70 F N -0.329 119.311 119.950 -0.517 0.000 2.565 70 F HA 0.562 5.088 4.527 -0.002 0.000 0.313 70 F C 1.136 176.874 175.800 -0.102 0.000 1.091 70 F CA -0.878 57.064 58.000 -0.096 0.000 0.915 70 F CB 2.438 41.433 39.000 -0.009 0.000 1.208 70 F HN 0.287 nan 8.300 nan 0.000 0.453 71 M N 0.341 119.935 119.600 -0.010 0.000 2.200 71 M HA -0.093 4.386 4.480 -0.002 0.000 0.265 71 M C 2.246 177.990 176.300 -0.928 0.000 1.066 71 M CA 1.936 56.945 55.300 -0.485 0.000 1.127 71 M CB -0.863 31.425 32.600 -0.519 0.000 1.379 71 M HN 0.800 nan 8.290 nan 0.000 0.420 72 T N -2.305 111.921 114.554 -0.546 0.000 2.684 72 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 72 T C 1.856 176.233 174.700 -0.538 0.000 1.036 72 T CA 2.034 63.772 62.100 -0.602 0.000 1.148 72 T CB -1.415 67.346 68.868 -0.178 0.000 0.863 72 T HN 0.541 nan 8.240 nan 0.000 0.436 73 T N -0.424 114.039 114.554 -0.151 0.000 3.055 73 T HA 0.438 4.787 4.350 -0.002 0.000 0.265 73 T C 2.179 176.867 174.700 -0.020 0.000 1.111 73 T CA 0.621 62.746 62.100 0.042 0.000 1.118 73 T CB -0.492 68.509 68.868 0.222 0.000 0.909 73 T HN 0.521 nan 8.240 nan 0.000 0.501 74 A N 0.918 123.645 122.820 -0.155 0.000 1.930 74 A HA 0.241 4.560 4.320 -0.002 0.000 0.215 74 A C 1.829 179.380 177.584 -0.055 0.000 1.176 74 A CA 0.663 52.644 52.037 -0.093 0.000 0.632 74 A CB -0.845 18.129 19.000 -0.043 0.000 0.819 74 A HN 0.452 nan 8.150 nan 0.000 0.445 75 F N 0.003 119.860 119.950 -0.154 0.000 2.134 75 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 75 F C 2.501 178.258 175.800 -0.071 0.000 1.097 75 F CA 1.445 59.343 58.000 -0.169 0.000 1.264 75 F CB -1.123 37.651 39.000 -0.377 0.000 1.001 75 F HN 0.257 nan 8.300 nan 0.000 0.479 76 Q N -0.305 119.572 119.800 0.129 0.000 2.135 76 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 76 Q C 2.134 178.228 176.000 0.157 0.000 0.981 76 Q CA 1.722 57.683 55.803 0.264 0.000 0.856 76 Q CB -0.951 28.014 28.738 0.379 0.000 0.902 76 Q HN 0.549 nan 8.270 nan 0.000 0.425 77 Y N -0.247 119.908 120.300 -0.241 0.000 2.224 77 Y HA -0.115 4.433 4.550 -0.002 0.000 0.289 77 Y C 1.577 177.354 175.900 -0.205 0.000 1.146 77 Y CA 1.575 59.351 58.100 -0.540 0.000 1.182 77 Y CB -0.125 37.779 38.460 -0.927 0.000 0.983 77 Y HN 0.163 nan 8.280 nan 0.000 0.524 78 I N -0.228 120.156 120.570 -0.310 0.000 2.353 78 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 78 I C 2.235 178.207 176.117 -0.241 0.000 1.119 78 I CA 1.201 62.298 61.300 -0.337 0.000 1.417 78 I CB -0.339 37.632 38.000 -0.048 0.000 1.078 78 I HN 0.217 nan 8.210 nan 0.000 0.421 79 I N 0.774 121.290 120.570 -0.091 0.000 2.252 79 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 79 I C 2.010 178.088 176.117 -0.064 0.000 1.102 79 I CA 1.329 62.609 61.300 -0.032 0.000 1.385 79 I CB -0.410 37.631 38.000 0.068 0.000 1.064 79 I HN 0.223 nan 8.210 nan 0.000 0.414 80 D N 0.517 120.871 120.400 -0.077 0.000 2.103 80 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 80 D C 1.848 178.057 176.300 -0.151 0.000 0.978 80 D CA 1.241 55.214 54.000 -0.046 0.000 0.829 80 D CB -0.489 40.365 40.800 0.091 0.000 0.981 80 D HN 0.195 nan 8.370 nan 0.000 0.464 81 N N 0.494 118.962 118.700 -0.387 0.000 2.512 81 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 81 N C -0.141 175.195 175.510 -0.290 0.000 1.073 81 N CA 0.419 53.187 53.050 -0.470 0.000 0.911 81 N CB 0.069 37.918 38.487 -1.063 0.000 0.964 81 N HN -0.017 nan 8.380 nan 0.000 0.447 82 K N -2.206 118.072 120.400 -0.203 0.000 3.281 82 K HA -0.144 4.174 4.320 -0.002 0.000 0.295 82 K C -0.069 176.493 176.600 -0.064 0.000 1.233 82 K CA 0.451 56.684 56.287 -0.090 0.000 0.866 82 K CB -1.745 30.738 32.500 -0.027 0.000 1.265 82 K HN 0.458 nan 8.250 nan 0.000 0.482 83 G N -0.023 108.687 108.800 -0.151 0.000 2.339 83 G HA2 0.408 4.367 3.960 -0.002 0.000 0.302 83 G HA3 0.408 4.367 3.960 -0.002 0.000 0.302 83 G C -1.915 172.949 174.900 -0.060 0.000 1.425 83 G CA -0.570 44.511 45.100 -0.032 0.000 0.899 83 G HN 0.134 nan 8.290 nan 0.000 0.619 84 I N 0.303 120.952 120.570 0.132 0.000 2.722 84 I HA 0.423 4.592 4.170 -0.002 0.000 0.295 84 I C -1.072 175.230 176.117 0.309 0.000 1.161 84 I CA -0.984 60.444 61.300 0.213 0.000 1.032 84 I CB 2.016 40.085 38.000 0.115 0.000 1.244 84 I HN 0.525 nan 8.210 nan 0.000 0.421 85 D N 4.232 124.875 120.400 0.405 0.000 2.377 85 D HA 0.231 4.869 4.640 -0.002 0.000 0.245 85 D C -0.030 176.388 176.300 0.196 0.000 1.196 85 D CA 0.057 54.248 54.000 0.317 0.000 0.962 85 D CB 1.335 42.372 40.800 0.395 0.000 1.127 85 D HN 0.564 nan 8.370 nan 0.000 0.471 86 S N -0.622 115.180 115.700 0.169 0.000 2.603 86 S HA 0.045 4.514 4.470 -0.002 0.000 0.268 86 S C 0.832 175.493 174.600 0.101 0.000 1.317 86 S CA -0.598 57.668 58.200 0.111 0.000 1.012 86 S CB 1.495 64.754 63.200 0.098 0.000 0.926 86 S HN 0.412 nan 8.310 nan 0.000 0.539 87 D N 1.730 122.172 120.400 0.070 0.000 2.144 87 D HA -0.089 4.550 4.640 -0.002 0.000 0.199 87 D C 2.061 178.408 176.300 0.078 0.000 0.984 87 D CA 1.687 55.729 54.000 0.070 0.000 0.834 87 D CB -0.487 40.350 40.800 0.062 0.000 0.955 87 D HN 0.709 nan 8.370 nan 0.000 0.465 88 A N -0.012 122.840 122.820 0.053 0.000 1.908 88 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 88 A C 2.333 179.899 177.584 -0.030 0.000 1.181 88 A CA 2.597 54.647 52.037 0.021 0.000 0.627 88 A CB -0.899 18.110 19.000 0.015 0.000 0.818 88 A HN 0.407 nan 8.150 nan 0.000 0.445 89 S N -3.532 112.135 115.700 -0.054 0.000 2.470 89 S HA 0.067 4.536 4.470 -0.002 0.000 0.225 89 S C 0.462 175.017 174.600 -0.075 0.000 1.006 89 S CA 0.576 58.643 58.200 -0.222 0.000 0.934 89 S CB -0.155 62.803 63.200 -0.402 0.000 0.778 89 S HN 0.477 nan 8.310 nan 0.000 0.517 90 Y N 2.872 123.133 120.300 -0.065 0.000 2.592 90 Y HA 0.551 5.100 4.550 -0.002 0.000 0.354 90 Y C -3.174 172.733 175.900 0.012 0.000 1.063 90 Y CA -3.587 54.502 58.100 -0.017 0.000 1.205 90 Y CB 0.646 39.125 38.460 0.031 0.000 1.106 90 Y HN 0.092 nan 8.280 nan 0.000 0.649 91 P HA -0.014 nan 4.420 nan 0.000 0.269 91 P C -1.026 176.392 177.300 0.197 0.000 1.215 91 P CA 0.216 63.425 63.100 0.181 0.000 0.780 91 P CB 0.569 32.338 31.700 0.116 0.000 0.898 92 Y N 2.541 122.875 120.300 0.057 0.000 2.393 92 Y HA 0.121 4.670 4.550 -0.002 0.000 0.338 92 Y C 1.167 177.104 175.900 0.061 0.000 1.029 92 Y CA 0.363 58.488 58.100 0.041 0.000 1.239 92 Y CB 0.588 39.112 38.460 0.106 0.000 1.170 92 Y HN 0.224 nan 8.280 nan 0.000 0.515 93 K N 4.588 124.675 120.400 -0.522 0.000 2.355 93 K HA 0.301 4.620 4.320 -0.002 0.000 0.198 93 K C 0.693 176.950 176.600 -0.572 0.000 1.039 93 K CA 0.540 56.594 56.287 -0.390 0.000 1.075 93 K CB 0.289 32.677 32.500 -0.187 0.000 0.870 93 K HN 0.803 nan 8.250 nan 0.000 0.540 94 A N 1.474 123.567 122.820 -1.212 0.000 2.832 94 A HA -0.228 4.091 4.320 -0.002 0.000 0.280 94 A C 0.099 177.509 177.584 -0.291 0.000 1.464 94 A CA 1.340 52.937 52.037 -0.733 0.000 0.804 94 A CB -2.056 16.743 19.000 -0.335 0.000 1.020 94 A HN 0.346 nan 8.150 nan 0.000 0.563 95 M N -0.616 118.831 119.600 -0.256 0.000 2.569 95 M HA 0.366 4.845 4.480 -0.002 0.000 0.279 95 M C -1.279 174.977 176.300 -0.073 0.000 1.253 95 M CA -0.740 54.490 55.300 -0.116 0.000 0.867 95 M CB 1.685 34.228 32.600 -0.094 0.000 1.727 95 M HN 0.252 nan 8.290 nan 0.000 0.467 96 D N 2.686 123.068 120.400 -0.028 0.000 2.317 96 D HA 0.294 4.933 4.640 -0.002 0.000 0.252 96 D C -0.693 175.609 176.300 0.003 0.000 1.174 96 D CA 0.271 54.269 54.000 -0.002 0.000 0.866 96 D CB 1.203 42.010 40.800 0.011 0.000 1.127 96 D HN 0.462 nan 8.370 nan 0.000 0.467 97 Q N 1.108 120.920 119.800 0.021 0.000 2.572 97 Q HA 0.389 4.728 4.340 -0.002 0.000 0.284 97 Q C -0.289 175.747 176.000 0.060 0.000 1.091 97 Q CA -0.952 54.875 55.803 0.040 0.000 0.840 97 Q CB 2.166 30.942 28.738 0.064 0.000 1.433 97 Q HN 0.125 nan 8.270 nan 0.000 0.471 98 K N 0.391 120.828 120.400 0.061 0.000 2.237 98 K HA 0.178 4.497 4.320 -0.002 0.000 0.270 98 K C -0.404 176.264 176.600 0.113 0.000 1.015 98 K CA -0.374 55.954 56.287 0.068 0.000 0.949 98 K CB 0.865 33.395 32.500 0.049 0.000 0.976 98 K HN 0.510 nan 8.250 nan 0.000 0.472 99 c N 3.122 121.797 118.600 0.125 0.000 2.648 99 c HA 0.010 4.579 4.570 -0.002 0.000 0.406 99 c C 0.714 174.915 174.090 0.186 0.000 1.406 99 c CA 0.226 56.671 56.329 0.194 0.000 1.610 99 c CB -0.923 41.688 42.510 0.168 0.000 2.451 99 c HN 0.761 nan 8.230 nan 0.000 0.608 100 Q N 4.607 124.528 119.800 0.202 0.000 2.233 100 Q HA 0.255 4.593 4.340 -0.002 0.000 0.340 100 Q C -0.705 175.267 176.000 -0.045 0.000 0.899 100 Q CA -0.439 55.352 55.803 -0.020 0.000 1.139 100 Q CB -0.305 28.305 28.738 -0.214 0.000 1.273 100 Q HN 0.859 nan 8.270 nan 0.000 0.431 101 Y N 0.758 121.159 120.300 0.167 0.000 2.511 101 Y HA 0.303 4.851 4.550 -0.002 0.000 0.332 101 Y C -0.609 175.372 175.900 0.135 0.000 1.177 101 Y CA 0.295 58.546 58.100 0.252 0.000 1.422 101 Y CB 0.719 39.363 38.460 0.308 0.000 1.271 101 Y HN 0.196 nan 8.280 nan 0.000 0.550 102 D N 3.840 123.840 120.400 -0.667 0.000 2.505 102 D HA 0.112 4.751 4.640 -0.002 0.000 0.250 102 D C 0.567 176.383 176.300 -0.807 0.000 1.164 102 D CA 0.103 53.791 54.000 -0.520 0.000 0.870 102 D CB 1.622 42.372 40.800 -0.084 0.000 1.160 102 D HN 0.740 nan 8.370 nan 0.000 0.549 103 S N 3.424 118.698 115.700 -0.710 0.000 2.419 103 S HA -0.211 4.258 4.470 -0.002 0.000 0.235 103 S C 1.488 175.935 174.600 -0.254 0.000 1.019 103 S CA 0.810 58.797 58.200 -0.356 0.000 0.982 103 S CB -0.102 63.068 63.200 -0.049 0.000 0.789 103 S HN 0.494 nan 8.310 nan 0.000 0.490 104 K N 0.098 120.285 120.400 -0.355 0.000 2.211 104 K HA -0.083 4.235 4.320 -0.002 0.000 0.204 104 K C 0.596 176.836 176.600 -0.599 0.000 1.047 104 K CA 1.411 57.398 56.287 -0.500 0.000 0.935 104 K CB -0.296 31.771 32.500 -0.721 0.000 0.728 104 K HN 0.552 nan 8.250 nan 0.000 0.452 105 Y N 0.641 120.878 120.300 -0.104 0.000 2.607 105 Y HA 0.155 4.703 4.550 -0.002 0.000 0.266 105 Y C 0.323 176.226 175.900 0.004 0.000 1.178 105 Y CA -0.808 57.266 58.100 -0.044 0.000 1.226 105 Y CB -0.109 38.327 38.460 -0.041 0.000 1.144 105 Y HN -0.082 nan 8.280 nan 0.000 0.528 106 R N 1.248 121.796 120.500 0.081 0.000 2.502 106 R HA 0.204 4.542 4.340 -0.002 0.000 0.292 106 R C 0.765 177.142 176.300 0.128 0.000 0.998 106 R CA 0.768 56.959 56.100 0.152 0.000 1.056 106 R CB 0.561 30.949 30.300 0.146 0.000 0.939 106 R HN 0.325 nan 8.270 nan 0.000 0.411 107 A N 3.540 126.443 122.820 0.139 0.000 2.324 107 A HA 0.448 4.767 4.320 -0.002 0.000 0.220 107 A C -0.014 177.615 177.584 0.076 0.000 1.209 107 A CA 0.587 52.685 52.037 0.101 0.000 0.918 107 A CB 0.498 19.559 19.000 0.102 0.000 0.959 107 A HN 0.833 nan 8.150 nan 0.000 0.507 108 A N -1.310 121.558 122.820 0.079 0.000 2.586 108 A HA 0.651 4.969 4.320 -0.002 0.000 0.291 108 A C -0.336 177.273 177.584 0.043 0.000 1.062 108 A CA 0.199 52.266 52.037 0.050 0.000 0.666 108 A CB 0.169 19.192 19.000 0.037 0.000 1.281 108 A HN 0.887 nan 8.150 nan 0.000 0.421 109 T N -2.543 112.022 114.554 0.018 0.000 2.888 109 T HA 0.740 5.089 4.350 -0.002 0.000 0.288 109 T C -0.654 174.038 174.700 -0.013 0.000 1.063 109 T CA -0.477 61.624 62.100 0.001 0.000 1.010 109 T CB 1.301 70.169 68.868 0.001 0.000 1.214 109 T HN 2.108 nan 8.240 nan 0.000 0.533 110 C N 1.433 120.720 119.300 -0.021 0.000 2.608 110 C HA 0.727 5.186 4.460 -0.002 0.000 0.325 110 C C 1.427 176.408 174.990 -0.015 0.000 1.147 110 C CA 0.223 59.225 59.018 -0.027 0.000 1.359 110 C CB 0.787 28.517 27.740 -0.017 0.000 1.912 110 C HN 1.136 nan 8.230 nan 0.000 0.466 111 S N 3.441 119.129 115.700 -0.021 0.000 2.483 111 S HA 0.271 4.740 4.470 -0.002 0.000 0.221 111 S C 0.265 174.856 174.600 -0.015 0.000 1.030 111 S CA 0.084 58.275 58.200 -0.016 0.000 0.925 111 S CB -0.044 63.144 63.200 -0.020 0.000 0.795 111 S HN 0.955 nan 8.310 nan 0.000 0.511 112 K N -0.557 119.831 120.400 -0.021 0.000 2.670 112 K HA 0.463 4.781 4.320 -0.002 0.000 0.289 112 K C -2.006 174.581 176.600 -0.021 0.000 1.045 112 K CA -1.131 55.132 56.287 -0.040 0.000 0.834 112 K CB 0.604 33.035 32.500 -0.115 0.000 1.531 112 K HN 0.295 nan 8.250 nan 0.000 0.376 113 Y N -1.936 118.262 120.300 -0.171 0.000 2.552 113 Y HA 0.603 5.151 4.550 -0.002 0.000 0.337 113 Y C -1.531 174.195 175.900 -0.290 0.000 1.094 113 Y CA -0.878 57.047 58.100 -0.291 0.000 1.028 113 Y CB 2.146 40.505 38.460 -0.168 0.000 1.321 113 Y HN 0.567 nan 8.280 nan 0.000 0.456 114 T N 2.615 116.915 114.554 -0.423 0.000 2.823 114 T HA 0.416 4.765 4.350 -0.002 0.000 0.279 114 T C -0.963 173.598 174.700 -0.231 0.000 0.998 114 T CA -0.889 60.944 62.100 -0.443 0.000 0.994 114 T CB 1.436 69.881 68.868 -0.705 0.000 0.960 114 T HN 0.652 nan 8.240 nan 0.000 0.448 115 E N 2.260 122.414 120.200 -0.077 0.000 2.166 115 E HA 0.447 4.795 4.350 -0.002 0.000 0.275 115 E C -0.450 176.173 176.600 0.038 0.000 0.941 115 E CA -0.639 55.779 56.400 0.030 0.000 0.784 115 E CB 1.655 31.417 29.700 0.103 0.000 1.115 115 E HN 0.421 nan 8.360 nan 0.000 0.399 116 L N 3.330 124.593 121.223 0.067 0.000 2.421 116 L HA 0.388 4.727 4.340 -0.002 0.000 0.263 116 L C -2.054 174.873 176.870 0.096 0.000 1.122 116 L CA -2.266 52.627 54.840 0.088 0.000 0.804 116 L CB 0.129 42.245 42.059 0.095 0.000 1.150 116 L HN 0.257 nan 8.230 nan 0.000 0.457 117 P HA -0.056 nan 4.420 nan 0.000 0.264 117 P C -0.805 176.583 177.300 0.147 0.000 1.193 117 P CA -0.054 63.119 63.100 0.123 0.000 0.763 117 P CB 0.085 31.848 31.700 0.103 0.000 0.810 118 Y N 2.844 123.185 120.300 0.068 0.000 2.805 118 Y HA 0.129 4.678 4.550 -0.002 0.000 0.331 118 Y C 1.753 177.691 175.900 0.064 0.000 1.241 118 Y CA 1.721 59.863 58.100 0.070 0.000 1.546 118 Y CB -0.258 38.238 38.460 0.059 0.000 1.248 118 Y HN 0.837 nan 8.280 nan 0.000 0.559 119 G N 4.713 113.311 108.800 -0.337 0.000 2.175 119 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.265 119 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.265 119 G C 0.194 175.105 174.900 0.018 0.000 0.979 119 G CA 0.098 45.106 45.100 -0.153 0.000 0.663 119 G HN 0.553 nan 8.290 nan 0.000 0.533 120 R N 0.752 121.275 120.500 0.038 0.000 2.419 120 R HA 0.296 4.635 4.340 -0.002 0.000 0.305 120 R C 1.163 177.513 176.300 0.083 0.000 1.242 120 R CA -0.199 55.945 56.100 0.073 0.000 1.105 120 R CB 0.246 30.594 30.300 0.081 0.000 1.116 120 R HN 0.599 nan 8.270 nan 0.000 0.523 121 E N 1.044 121.322 120.200 0.131 0.000 2.268 121 E HA -0.169 4.179 4.350 -0.002 0.000 0.195 121 E C 0.988 177.745 176.600 0.262 0.000 0.995 121 E CA 1.113 57.669 56.400 0.259 0.000 0.836 121 E CB 0.338 30.271 29.700 0.388 0.000 0.763 121 E HN 0.545 nan 8.360 nan 0.000 0.491 122 D N 0.469 120.952 120.400 0.139 0.000 2.149 122 D HA -0.118 4.521 4.640 -0.002 0.000 0.201 122 D C 1.953 178.308 176.300 0.091 0.000 0.972 122 D CA 0.761 54.811 54.000 0.082 0.000 0.835 122 D CB -0.348 40.480 40.800 0.048 0.000 0.966 122 D HN 0.080 nan 8.370 nan 0.000 0.476 123 V N 0.797 120.769 119.914 0.097 0.000 2.453 123 V HA -0.155 3.964 4.120 -0.002 0.000 0.247 123 V C 2.601 178.762 176.094 0.112 0.000 1.048 123 V CA 0.917 63.272 62.300 0.093 0.000 1.049 123 V CB -0.598 31.277 31.823 0.086 0.000 0.672 123 V HN 0.123 nan 8.190 nan 0.000 0.457 124 L N 0.547 121.840 121.223 0.118 0.000 2.083 124 L HA -0.150 4.188 4.340 -0.002 0.000 0.209 124 L C 2.387 179.404 176.870 0.244 0.000 1.083 124 L CA 2.048 56.941 54.840 0.088 0.000 0.752 124 L CB -0.788 41.190 42.059 -0.136 0.000 0.899 124 L HN 0.242 nan 8.230 nan 0.000 0.433 125 K N -0.505 120.105 120.400 0.350 0.000 2.032 125 K HA -0.215 4.103 4.320 -0.002 0.000 0.209 125 K C 1.975 178.672 176.600 0.161 0.000 1.048 125 K CA 1.931 58.332 56.287 0.190 0.000 0.927 125 K CB -0.127 32.286 32.500 -0.144 0.000 0.712 125 K HN 0.487 nan 8.250 nan 0.000 0.441 126 E N -0.138 120.133 120.200 0.118 0.000 2.051 126 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 126 E C 2.004 178.682 176.600 0.130 0.000 0.991 126 E CA 1.063 57.532 56.400 0.115 0.000 0.799 126 E CB -0.134 29.616 29.700 0.083 0.000 0.748 126 E HN 0.420 nan 8.360 nan 0.000 0.449 127 A N 1.061 123.943 122.820 0.103 0.000 1.908 127 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 127 A C 2.518 180.121 177.584 0.033 0.000 1.181 127 A CA 1.328 53.364 52.037 -0.002 0.000 0.627 127 A CB -0.699 18.293 19.000 -0.013 0.000 0.818 127 A HN 0.122 nan 8.150 nan 0.000 0.445 128 V N -0.391 119.650 119.914 0.212 0.000 2.427 128 V HA -0.201 3.917 4.120 -0.002 0.000 0.248 128 V C 2.960 179.378 176.094 0.540 0.000 1.051 128 V CA 1.882 64.415 62.300 0.388 0.000 1.048 128 V CB -1.046 31.129 31.823 0.585 0.000 0.666 128 V HN 0.624 nan 8.190 nan 0.000 0.456 129 A N 0.152 123.236 122.820 0.440 0.000 1.898 129 A HA -0.144 4.175 4.320 -0.002 0.000 0.214 129 A C 2.012 179.767 177.584 0.285 0.000 1.183 129 A CA 1.872 54.102 52.037 0.321 0.000 0.622 129 A CB -0.513 18.666 19.000 0.299 0.000 0.824 129 A HN 0.676 nan 8.150 nan 0.000 0.444 130 N N -1.187 117.643 118.700 0.217 0.000 2.387 130 N HA -0.013 4.726 4.740 -0.002 0.000 0.176 130 N C 1.517 177.095 175.510 0.114 0.000 1.022 130 N CA 0.622 53.764 53.050 0.153 0.000 0.883 130 N CB 0.111 38.648 38.487 0.084 0.000 1.019 130 N HN 0.147 nan 8.380 nan 0.000 0.435 131 K N 0.114 120.498 120.400 -0.026 0.000 2.172 131 K HA 0.299 4.618 4.320 -0.002 0.000 0.203 131 K C 1.048 177.422 176.600 -0.377 0.000 1.040 131 K CA 0.648 56.788 56.287 -0.246 0.000 0.974 131 K CB 0.482 32.583 32.500 -0.665 0.000 0.857 131 K HN 0.239 nan 8.250 nan 0.000 0.464 132 G N 0.608 109.139 108.800 -0.450 0.000 2.350 132 G HA2 0.055 4.014 3.960 -0.002 0.000 0.282 132 G HA3 0.055 4.014 3.960 -0.002 0.000 0.282 132 G C -3.131 171.381 174.900 -0.648 0.000 1.314 132 G CA -1.108 43.378 45.100 -1.023 0.000 0.915 132 G HN -0.219 nan 8.290 nan 0.000 0.499 133 P HA 0.400 nan 4.420 nan 0.000 0.266 133 P C -0.296 176.939 177.300 -0.109 0.000 1.195 133 P CA -0.088 62.877 63.100 -0.224 0.000 0.768 133 P CB 1.138 32.737 31.700 -0.168 0.000 0.838 134 V N 3.127 123.036 119.914 -0.008 0.000 2.555 134 V HA 0.264 4.382 4.120 -0.002 0.000 0.302 134 V C 0.206 176.317 176.094 0.029 0.000 1.038 134 V CA -0.450 61.873 62.300 0.039 0.000 0.887 134 V CB 1.977 33.821 31.823 0.035 0.000 0.991 134 V HN 0.424 nan 8.190 nan 0.000 0.434 135 S N 3.280 119.021 115.700 0.068 0.000 2.548 135 S HA 0.630 5.099 4.470 -0.002 0.000 0.277 135 S C -0.151 174.400 174.600 -0.082 0.000 1.315 135 S CA -0.446 57.758 58.200 0.007 0.000 1.050 135 S CB 1.158 64.391 63.200 0.055 0.000 0.918 135 S HN 0.856 nan 8.310 nan 0.000 0.497 136 V N 0.303 120.150 119.914 -0.111 0.000 3.181 136 V HA 1.029 5.148 4.120 -0.002 0.000 0.308 136 V C 0.028 176.073 176.094 -0.081 0.000 1.214 136 V CA -1.067 61.158 62.300 -0.124 0.000 1.053 136 V CB 1.594 33.327 31.823 -0.151 0.000 1.069 136 V HN 0.831 nan 8.190 nan 0.000 0.441 137 G N -0.029 108.774 108.800 0.005 0.000 2.420 137 G HA2 0.800 4.758 3.960 -0.002 0.000 0.331 137 G HA3 0.800 4.758 3.960 -0.002 0.000 0.331 137 G C -0.710 174.188 174.900 -0.003 0.000 1.168 137 G CA -0.283 44.849 45.100 0.054 0.000 0.936 137 G HN 1.933 nan 8.290 nan 0.000 0.479 138 V N -1.073 118.823 119.914 -0.031 0.000 3.114 138 V HA 0.696 4.815 4.120 -0.002 0.000 0.308 138 V C -1.262 174.805 176.094 -0.045 0.000 1.168 138 V CA -1.283 60.994 62.300 -0.038 0.000 1.015 138 V CB 2.207 34.003 31.823 -0.045 0.000 1.050 138 V HN 0.577 nan 8.190 nan 0.000 0.433 139 D N 2.310 122.689 120.400 -0.036 0.000 2.352 139 D HA 0.636 5.275 4.640 -0.002 0.000 0.245 139 D C 0.479 176.718 176.300 -0.102 0.000 1.224 139 D CA 0.436 54.421 54.000 -0.026 0.000 0.879 139 D CB 1.361 42.196 40.800 0.059 0.000 1.057 139 D HN 1.052 nan 8.370 nan 0.000 0.491 140 A N 4.642 127.299 122.820 -0.272 0.000 2.637 140 A HA 0.180 4.499 4.320 -0.002 0.000 0.293 140 A C 1.196 178.613 177.584 -0.277 0.000 1.216 140 A CA -0.418 51.245 52.037 -0.624 0.000 0.956 140 A CB 0.057 18.296 19.000 -1.268 0.000 1.174 140 A HN 0.518 nan 8.150 nan 0.000 0.525 141 R N 0.712 121.041 120.500 -0.284 0.000 2.788 141 R HA 0.160 4.498 4.340 -0.002 0.000 0.264 141 R C -0.919 175.048 176.300 -0.555 0.000 1.267 141 R CA 0.189 56.067 56.100 -0.370 0.000 1.213 141 R CB -0.314 29.753 30.300 -0.388 0.000 1.256 141 R HN 0.647 nan 8.270 nan 0.000 0.556 142 H N -1.433 117.735 119.070 0.163 0.000 2.600 142 H HA 0.173 4.728 4.556 -0.002 0.000 0.357 142 H C -1.675 173.838 175.328 0.308 0.000 1.106 142 H CA -2.181 53.993 56.048 0.210 0.000 1.193 142 H CB 1.623 31.524 29.762 0.232 0.000 1.594 142 H HN -0.161 nan 8.280 nan 0.000 0.526 143 P HA -0.240 nan 4.420 nan 0.000 0.218 143 P C 1.251 178.829 177.300 0.465 0.000 1.146 143 P CA 1.730 65.034 63.100 0.339 0.000 0.813 143 P CB 0.240 32.069 31.700 0.214 0.000 0.778 144 S N -1.192 114.796 115.700 0.480 0.000 2.399 144 S HA -0.180 4.289 4.470 -0.002 0.000 0.231 144 S C 1.917 176.882 174.600 0.609 0.000 1.022 144 S CA 0.669 59.186 58.200 0.527 0.000 0.983 144 S CB -1.641 61.872 63.200 0.522 0.000 0.803 144 S HN 0.063 nan 8.310 nan 0.000 0.480 145 F N 1.611 121.836 119.950 0.457 0.000 2.163 145 F HA 0.136 4.662 4.527 -0.002 0.000 0.297 145 F C 1.895 177.971 175.800 0.460 0.000 1.094 145 F CA 0.764 58.876 58.000 0.187 0.000 1.290 145 F CB -0.538 38.548 39.000 0.144 0.000 1.017 145 F HN 0.235 nan 8.300 nan 0.000 0.483 146 F N 0.890 121.212 119.950 0.619 0.000 2.161 146 F HA -0.155 4.371 4.527 -0.002 0.000 0.300 146 F C 1.496 177.548 175.800 0.420 0.000 1.089 146 F CA 1.748 60.113 58.000 0.608 0.000 1.282 146 F CB -0.402 38.831 39.000 0.389 0.000 1.010 146 F HN -0.069 nan 8.300 nan 0.000 0.485 147 L N -0.607 120.860 121.223 0.406 0.000 2.591 147 L HA -0.005 4.334 4.340 -0.002 0.000 0.228 147 L C 0.058 176.961 176.870 0.055 0.000 1.133 147 L CA -0.366 54.586 54.840 0.187 0.000 0.880 147 L CB -1.043 41.176 42.059 0.268 0.000 1.033 147 L HN 0.096 nan 8.230 nan 0.000 0.450 148 Y N 1.855 122.087 120.300 -0.113 0.000 2.805 148 Y HA -0.137 4.411 4.550 -0.002 0.000 0.331 148 Y C 1.314 176.993 175.900 -0.369 0.000 1.241 148 Y CA 0.518 58.465 58.100 -0.255 0.000 1.546 148 Y CB 0.370 38.532 38.460 -0.497 0.000 1.248 148 Y HN 0.079 nan 8.280 nan 0.000 0.559 149 R N 2.679 122.572 120.500 -1.010 0.000 2.197 149 R HA 0.254 4.593 4.340 -0.002 0.000 0.188 149 R C -0.203 175.490 176.300 -1.011 0.000 1.015 149 R CA 0.667 56.281 56.100 -0.810 0.000 1.132 149 R CB 0.264 30.318 30.300 -0.410 0.000 1.134 149 R HN 0.633 nan 8.270 nan 0.000 0.560 150 S N -0.991 114.084 115.700 -1.041 0.000 2.611 150 S HA 0.645 5.114 4.470 -0.002 0.000 0.268 150 S C -0.180 174.271 174.600 -0.250 0.000 1.156 150 S CA -0.256 57.600 58.200 -0.573 0.000 0.817 150 S CB 1.694 64.722 63.200 -0.286 0.000 1.122 150 S HN 0.587 nan 8.310 nan 0.000 0.466 151 G N -0.423 108.367 108.800 -0.015 0.000 2.627 151 G HA2 0.069 4.028 3.960 -0.002 0.000 0.214 151 G HA3 0.069 4.028 3.960 -0.002 0.000 0.214 151 G C -1.016 174.008 174.900 0.207 0.000 1.331 151 G CA -0.418 44.727 45.100 0.075 0.000 0.891 151 G HN 1.761 nan 8.290 nan 0.000 0.539 152 V N 0.998 121.020 119.914 0.180 0.000 2.364 152 V HA 0.458 4.577 4.120 -0.002 0.000 0.272 152 V C 0.142 176.418 176.094 0.303 0.000 1.036 152 V CA -0.390 62.038 62.300 0.213 0.000 0.880 152 V CB 1.021 32.948 31.823 0.174 0.000 0.991 152 V HN 0.832 nan 8.190 nan 0.000 0.460 153 Y N 6.383 126.799 120.300 0.193 0.000 2.402 153 Y HA 0.428 4.977 4.550 -0.002 0.000 0.333 153 Y C -0.782 175.290 175.900 0.286 0.000 1.076 153 Y CA -0.325 57.903 58.100 0.214 0.000 1.299 153 Y CB 0.432 38.904 38.460 0.019 0.000 1.197 153 Y HN 0.638 nan 8.280 nan 0.000 0.517 154 Y N 5.670 125.692 120.300 -0.463 0.000 2.361 154 Y HA 0.399 4.947 4.550 -0.002 0.000 0.328 154 Y C -1.721 173.918 175.900 -0.436 0.000 1.044 154 Y CA -1.036 56.793 58.100 -0.452 0.000 1.085 154 Y CB 1.206 39.457 38.460 -0.349 0.000 1.194 154 Y HN 0.640 nan 8.280 nan 0.000 0.438 155 E N 9.006 128.751 120.200 -0.758 0.000 2.186 155 E HA 0.447 4.796 4.350 -0.002 0.000 0.255 155 E C -2.384 173.887 176.600 -0.548 0.000 0.881 155 E CA -2.976 53.098 56.400 -0.544 0.000 0.752 155 E CB 1.544 31.020 29.700 -0.374 0.000 1.176 155 E HN 0.392 nan 8.360 nan 0.000 0.421 156 P HA -0.112 nan 4.420 nan 0.000 0.221 156 P C 0.495 177.695 177.300 -0.168 0.000 1.145 156 P CA 0.793 63.753 63.100 -0.233 0.000 0.795 156 P CB 0.439 32.145 31.700 0.010 0.000 0.775 157 S N -1.413 114.149 115.700 -0.231 0.000 2.603 157 S HA 0.032 4.500 4.470 -0.002 0.000 0.220 157 S C 1.107 175.494 174.600 -0.356 0.000 0.967 157 S CA -0.230 57.834 58.200 -0.226 0.000 0.920 157 S CB -0.846 62.242 63.200 -0.186 0.000 0.773 157 S HN 0.237 nan 8.310 nan 0.000 0.529 158 c N 3.174 121.513 118.600 -0.434 0.000 2.703 158 c HA 0.416 4.985 4.570 -0.002 0.000 0.411 158 c C 1.363 175.386 174.090 -0.113 0.000 1.290 158 c CA -0.080 56.046 56.329 -0.337 0.000 2.054 158 c CB -0.061 42.160 42.510 -0.483 0.000 2.732 158 c HN 0.632 nan 8.230 nan 0.000 0.650 159 T N 1.163 115.722 114.554 0.010 0.000 2.888 159 T HA 0.351 4.700 4.350 -0.002 0.000 0.288 159 T C 0.139 174.856 174.700 0.028 0.000 1.063 159 T CA -0.463 61.657 62.100 0.034 0.000 1.010 159 T CB 1.390 70.301 68.868 0.072 0.000 1.214 159 T HN 0.528 nan 8.240 nan 0.000 0.533 160 Q N 0.088 119.919 119.800 0.053 0.000 2.432 160 Q HA 0.230 4.569 4.340 -0.002 0.000 0.205 160 Q C 0.065 176.106 176.000 0.069 0.000 0.945 160 Q CA 0.302 56.147 55.803 0.070 0.000 0.924 160 Q CB 0.028 28.847 28.738 0.134 0.000 1.016 160 Q HN 0.535 nan 8.270 nan 0.000 0.503 161 N N 1.321 120.055 118.700 0.056 0.000 2.434 161 N HA 0.026 4.765 4.740 -0.002 0.000 0.273 161 N C -0.456 175.070 175.510 0.026 0.000 1.210 161 N CA 0.075 53.149 53.050 0.040 0.000 0.992 161 N CB 0.432 38.937 38.487 0.029 0.000 1.355 161 N HN 0.053 nan 8.380 nan 0.000 0.495 162 V N 0.641 120.572 119.914 0.029 0.000 2.881 162 V HA 0.331 4.450 4.120 -0.002 0.000 0.303 162 V C 0.746 176.853 176.094 0.022 0.000 1.070 162 V CA -0.464 61.852 62.300 0.027 0.000 1.074 162 V CB 1.100 32.956 31.823 0.056 0.000 1.012 162 V HN 0.709 nan 8.190 nan 0.000 0.482 163 N N -0.452 118.263 118.700 0.024 0.000 1.986 163 N HA 0.174 4.913 4.740 -0.002 0.000 0.227 163 N C -0.381 175.187 175.510 0.096 0.000 1.387 163 N CA -0.219 52.847 53.050 0.026 0.000 0.810 163 N CB -0.090 38.387 38.487 -0.016 0.000 1.140 163 N HN 0.906 nan 8.380 nan 0.000 0.504 164 H N 0.110 119.149 119.070 -0.051 0.000 2.782 164 H HA 0.722 5.277 4.556 -0.002 0.000 0.347 164 H C -0.724 174.586 175.328 -0.031 0.000 1.038 164 H CA -0.864 55.151 56.048 -0.056 0.000 1.255 164 H CB 1.563 31.214 29.762 -0.185 0.000 1.623 164 H HN 0.224 nan 8.280 nan 0.000 0.525 165 G N 3.867 112.569 108.800 -0.163 0.000 2.319 165 G HA2 0.546 4.505 3.960 -0.002 0.000 0.308 165 G HA3 0.546 4.505 3.960 -0.002 0.000 0.308 165 G C -0.564 174.065 174.900 -0.451 0.000 1.117 165 G CA 0.087 45.071 45.100 -0.195 0.000 0.903 165 G HN 0.659 nan 8.290 nan 0.000 0.436 166 V N 0.557 120.248 119.914 -0.372 0.000 3.084 166 V HA 0.855 4.974 4.120 -0.002 0.000 0.311 166 V C -1.106 174.888 176.094 -0.166 0.000 1.311 166 V CA -1.364 60.731 62.300 -0.341 0.000 1.062 166 V CB 1.689 33.285 31.823 -0.377 0.000 1.113 166 V HN 0.665 nan 8.190 nan 0.000 0.468 167 L N 0.561 121.717 121.223 -0.112 0.000 2.409 167 L HA 0.760 5.099 4.340 -0.002 0.000 0.272 167 L C -0.764 176.128 176.870 0.037 0.000 0.980 167 L CA -0.358 54.463 54.840 -0.031 0.000 0.826 167 L CB 1.879 43.931 42.059 -0.013 0.000 1.268 167 L HN 0.612 nan 8.230 nan 0.000 0.407 168 V N 6.079 126.024 119.914 0.052 0.000 2.389 168 V HA 0.180 4.299 4.120 -0.002 0.000 0.264 168 V C 0.889 177.118 176.094 0.226 0.000 1.049 168 V CA 0.084 62.472 62.300 0.147 0.000 0.932 168 V CB 1.150 33.014 31.823 0.068 0.000 1.011 168 V HN 0.681 nan 8.190 nan 0.000 0.475 169 V N 2.067 122.167 119.914 0.311 0.000 3.483 169 V HA 0.805 4.924 4.120 -0.002 0.000 0.301 169 V C 0.693 177.066 176.094 0.465 0.000 1.389 169 V CA 0.680 63.204 62.300 0.373 0.000 1.101 169 V CB -0.246 31.790 31.823 0.356 0.000 0.971 169 V HN 0.947 nan 8.190 nan 0.000 0.434 170 G N -0.101 108.950 108.800 0.420 0.000 2.321 170 G HA2 0.540 4.499 3.960 -0.002 0.000 0.296 170 G HA3 0.540 4.499 3.960 -0.002 0.000 0.296 170 G C -1.618 173.484 174.900 0.336 0.000 1.287 170 G CA -0.088 45.169 45.100 0.262 0.000 0.846 170 G HN 1.025 nan 8.290 nan 0.000 0.508 171 Y N -2.413 117.926 120.300 0.066 0.000 2.713 171 Y HA 0.889 5.438 4.550 -0.002 0.000 0.335 171 Y C 0.243 175.881 175.900 -0.437 0.000 1.222 171 Y CA -0.547 57.414 58.100 -0.231 0.000 1.061 171 Y CB 1.138 39.369 38.460 -0.382 0.000 1.314 171 Y HN 2.068 nan 8.280 nan 0.000 0.453 172 G N 0.203 108.627 108.800 -0.626 0.000 2.356 172 G HA2 0.426 4.384 3.960 -0.002 0.000 0.281 172 G HA3 0.426 4.384 3.960 -0.002 0.000 0.281 172 G C -2.433 172.027 174.900 -0.733 0.000 1.246 172 G CA -0.336 44.445 45.100 -0.532 0.000 0.889 172 G HN 1.274 nan 8.290 nan 0.000 0.486 173 D N -1.160 119.090 120.400 -0.250 0.000 2.661 173 D HA 0.531 5.170 4.640 -0.002 0.000 0.228 173 D C -1.611 174.857 176.300 0.280 0.000 1.183 173 D CA -0.680 53.318 54.000 -0.003 0.000 0.844 173 D CB 2.660 43.438 40.800 -0.037 0.000 1.555 173 D HN 0.695 nan 8.370 nan 0.000 0.453 174 L N 2.138 123.536 121.223 0.291 0.000 2.353 174 L HA 0.352 4.690 4.340 -0.002 0.000 0.270 174 L C -0.494 176.430 176.870 0.090 0.000 1.003 174 L CA -0.376 54.572 54.840 0.181 0.000 0.862 174 L CB -0.125 42.011 42.059 0.127 0.000 1.221 174 L HN 0.479 nan 8.230 nan 0.000 0.430 175 N N 4.275 123.009 118.700 0.057 0.000 2.725 175 N HA -0.220 4.518 4.740 -0.002 0.000 0.251 175 N C 1.033 176.556 175.510 0.021 0.000 1.031 175 N CA 1.288 54.354 53.050 0.027 0.000 0.720 175 N CB -1.223 37.274 38.487 0.017 0.000 0.930 175 N HN 1.195 nan 8.380 nan 0.000 0.543 176 G N -1.363 107.450 108.800 0.022 0.000 2.284 176 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.230 176 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.230 176 G C 0.005 174.907 174.900 0.003 0.000 1.021 176 G CA 0.402 45.504 45.100 0.003 0.000 0.619 176 G HN 0.336 nan 8.290 nan 0.000 0.510 177 K N 2.512 122.932 120.400 0.034 0.000 2.378 177 K HA 0.261 4.580 4.320 -0.002 0.000 0.288 177 K C 0.478 177.120 176.600 0.071 0.000 1.057 177 K CA 0.145 56.457 56.287 0.043 0.000 0.971 177 K CB 0.553 33.096 32.500 0.071 0.000 0.975 177 K HN 0.654 nan 8.250 nan 0.000 0.475 178 E N 3.035 123.223 120.200 -0.020 0.000 2.338 178 E HA 0.124 4.472 4.350 -0.002 0.000 0.272 178 E C -0.388 176.170 176.600 -0.070 0.000 1.029 178 E CA -0.142 56.180 56.400 -0.131 0.000 0.872 178 E CB 0.426 30.001 29.700 -0.207 0.000 1.015 178 E HN 0.421 nan 8.360 nan 0.000 0.417 179 Y N -0.585 119.640 120.300 -0.126 0.000 2.644 179 Y HA 0.605 5.154 4.550 -0.002 0.000 0.338 179 Y C -1.672 174.148 175.900 -0.134 0.000 1.119 179 Y CA -1.817 56.244 58.100 -0.065 0.000 1.060 179 Y CB 0.840 39.343 38.460 0.071 0.000 1.294 179 Y HN 0.432 nan 8.280 nan 0.000 0.472 180 W N 2.396 123.929 121.300 0.388 0.000 2.529 180 W HA 0.606 5.265 4.660 -0.002 0.000 0.321 180 W C -1.130 175.664 176.519 0.458 0.000 1.047 180 W CA -0.826 56.718 57.345 0.331 0.000 1.216 180 W CB 1.952 31.557 29.460 0.242 0.000 1.357 180 W HN 0.509 nan 8.180 nan 0.000 0.489 181 L N 4.943 126.565 121.223 0.664 0.000 2.278 181 L HA 0.534 4.872 4.340 -0.002 0.000 0.287 181 L C -0.685 176.445 176.870 0.433 0.000 1.072 181 L CA -0.306 54.840 54.840 0.509 0.000 0.819 181 L CB 0.411 42.722 42.059 0.421 0.000 1.176 181 L HN 0.198 nan 8.230 nan 0.000 0.435 182 V N 5.779 125.912 119.914 0.364 0.000 2.444 182 V HA 0.367 4.486 4.120 -0.002 0.000 0.294 182 V C -0.004 176.188 176.094 0.163 0.000 1.022 182 V CA -0.938 61.508 62.300 0.244 0.000 0.850 182 V CB 1.567 33.485 31.823 0.158 0.000 0.992 182 V HN 0.684 nan 8.190 nan 0.000 0.426 183 K N 4.011 124.439 120.400 0.047 0.000 2.312 183 K HA 0.288 4.606 4.320 -0.002 0.000 0.287 183 K C -0.143 176.265 176.600 -0.319 0.000 1.062 183 K CA -0.249 55.839 56.287 -0.332 0.000 0.934 183 K CB 0.536 32.918 32.500 -0.196 0.000 1.027 183 K HN 0.711 nan 8.250 nan 0.000 0.478 184 N N 0.773 119.225 118.700 -0.413 0.000 2.491 184 N HA 0.196 4.935 4.740 -0.002 0.000 0.279 184 N C -0.723 174.515 175.510 -0.452 0.000 1.236 184 N CA -0.518 52.252 53.050 -0.466 0.000 0.982 184 N CB 1.370 39.443 38.487 -0.691 0.000 1.194 184 N HN 0.484 nan 8.380 nan 0.000 0.582 185 S N -0.417 114.996 115.700 -0.479 0.000 2.668 185 S HA 0.296 4.764 4.470 -0.002 0.000 0.244 185 S C -0.769 173.768 174.600 -0.104 0.000 1.140 185 S CA -0.675 57.279 58.200 -0.410 0.000 1.134 185 S CB -0.567 62.309 63.200 -0.541 0.000 0.954 185 S HN 0.536 nan 8.310 nan 0.000 0.490 186 W N 1.934 123.067 121.300 -0.278 0.000 2.693 186 W HA 0.637 5.296 4.660 -0.002 0.000 0.415 186 W C 1.030 177.633 176.519 0.140 0.000 0.932 186 W CA -0.582 56.689 57.345 -0.123 0.000 2.200 186 W CB -0.268 29.061 29.460 -0.218 0.000 1.188 186 W HN 0.775 nan 8.180 nan 0.000 0.665 187 G N -0.073 108.879 108.800 0.254 0.000 2.746 187 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.685 187 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.685 187 G C 0.338 175.304 174.900 0.110 0.000 1.350 187 G CA -0.202 44.996 45.100 0.164 0.000 0.837 187 G HN 0.404 nan 8.290 nan 0.000 0.564 188 H N 0.316 119.435 119.070 0.081 0.000 2.491 188 H HA -0.016 4.539 4.556 -0.002 0.000 0.290 188 H C 2.410 177.786 175.328 0.080 0.000 1.050 188 H CA 1.216 57.312 56.048 0.079 0.000 1.309 188 H CB 0.239 30.029 29.762 0.046 0.000 1.392 188 H HN 0.357 nan 8.280 nan 0.000 0.554 189 N N 0.245 119.060 118.700 0.191 0.000 2.515 189 N HA -0.085 4.654 4.740 -0.002 0.000 0.185 189 N C -0.090 175.490 175.510 0.118 0.000 1.109 189 N CA 0.220 53.337 53.050 0.111 0.000 0.903 189 N CB 0.029 38.548 38.487 0.053 0.000 0.969 189 N HN 0.206 nan 8.380 nan 0.000 0.450 190 F N 1.372 121.359 119.950 0.061 0.000 2.384 190 F HA 0.464 4.990 4.527 -0.002 0.000 0.338 190 F C 1.455 177.280 175.800 0.042 0.000 1.103 190 F CA -0.202 57.827 58.000 0.047 0.000 1.157 190 F CB 0.534 39.602 39.000 0.114 0.000 1.167 190 F HN 0.204 nan 8.300 nan 0.000 0.529 191 G N 4.941 113.148 108.800 -0.988 0.000 2.661 191 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.327 191 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.327 191 G C -0.219 174.537 174.900 -0.239 0.000 1.320 191 G CA 0.576 45.272 45.100 -0.674 0.000 0.997 191 G HN 0.833 nan 8.290 nan 0.000 0.543 192 E N 2.171 122.363 120.200 -0.015 0.000 1.861 192 E HA 0.377 4.726 4.350 -0.002 0.000 0.263 192 E C 0.122 176.836 176.600 0.190 0.000 1.137 192 E CA 0.260 56.690 56.400 0.050 0.000 0.944 192 E CB -0.076 29.671 29.700 0.080 0.000 1.092 192 E HN 0.518 nan 8.360 nan 0.000 0.420 193 E N 1.221 121.514 120.200 0.155 0.000 2.440 193 E HA -0.307 4.042 4.350 -0.002 0.000 0.246 193 E C 0.762 177.646 176.600 0.472 0.000 1.165 193 E CA 0.327 56.906 56.400 0.299 0.000 0.726 193 E CB -1.368 28.480 29.700 0.247 0.000 1.271 193 E HN 1.015 nan 8.360 nan 0.000 0.397 194 G N -1.569 107.418 108.800 0.312 0.000 2.213 194 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.236 194 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.236 194 G C -0.106 174.806 174.900 0.021 0.000 0.991 194 G CA 0.335 45.546 45.100 0.186 0.000 0.629 194 G HN 0.257 nan 8.290 nan 0.000 0.517 195 Y N -0.222 120.197 120.300 0.199 0.000 2.534 195 Y HA 0.822 5.371 4.550 -0.002 0.000 0.329 195 Y C 0.519 176.504 175.900 0.141 0.000 1.154 195 Y CA -1.004 57.193 58.100 0.161 0.000 1.192 195 Y CB 1.569 40.096 38.460 0.111 0.000 1.275 195 Y HN 0.265 nan 8.280 nan 0.000 0.491 196 I N 1.314 121.997 120.570 0.188 0.000 2.656 196 I HA 0.470 4.639 4.170 -0.002 0.000 0.292 196 I C -1.332 174.740 176.117 -0.076 0.000 1.144 196 I CA -0.934 60.254 61.300 -0.187 0.000 1.038 196 I CB 1.464 39.134 38.000 -0.549 0.000 1.244 196 I HN 0.594 nan 8.210 nan 0.000 0.420 197 R N 7.993 128.422 120.500 -0.119 0.000 2.215 197 R HA 0.535 4.874 4.340 -0.002 0.000 0.336 197 R C -0.956 175.443 176.300 0.164 0.000 0.996 197 R CA -0.545 55.583 56.100 0.046 0.000 0.847 197 R CB 1.397 31.557 30.300 -0.233 0.000 1.127 197 R HN 0.589 nan 8.270 nan 0.000 0.465 198 M N 1.666 121.476 119.600 0.349 0.000 2.367 198 M HA 0.341 4.820 4.480 -0.002 0.000 0.339 198 M C 0.393 177.000 176.300 0.511 0.000 1.177 198 M CA -0.692 54.890 55.300 0.469 0.000 1.068 198 M CB 1.840 34.736 32.600 0.494 0.000 1.602 198 M HN 0.575 nan 8.290 nan 0.000 0.457 199 A N 2.797 125.893 122.820 0.460 0.000 2.546 199 A HA 0.193 4.512 4.320 -0.002 0.000 0.243 199 A C -0.058 177.746 177.584 0.368 0.000 1.063 199 A CA 0.307 52.532 52.037 0.313 0.000 0.757 199 A CB 0.000 19.097 19.000 0.161 0.000 0.991 199 A HN 0.895 nan 8.150 nan 0.000 0.503 200 R N 2.453 123.036 120.500 0.138 0.000 2.589 200 R HA 0.385 4.723 4.340 -0.002 0.000 0.293 200 R C -0.223 176.087 176.300 0.017 0.000 0.963 200 R CA -0.491 55.603 56.100 -0.010 0.000 0.905 200 R CB 0.485 30.362 30.300 -0.705 0.000 1.144 200 R HN 0.839 nan 8.270 nan 0.000 0.459 201 N N 2.192 120.957 118.700 0.109 0.000 2.747 201 N HA -0.138 4.601 4.740 -0.002 0.000 0.249 201 N C -1.272 174.281 175.510 0.071 0.000 1.107 201 N CA 0.898 53.987 53.050 0.064 0.000 0.707 201 N CB -0.447 38.021 38.487 -0.033 0.000 1.054 201 N HN 0.610 nan 8.380 nan 0.000 0.555 202 K N 0.093 120.575 120.400 0.137 0.000 3.205 202 K HA 0.394 4.713 4.320 -0.002 0.000 0.202 202 K C 0.921 177.646 176.600 0.210 0.000 1.160 202 K CA 0.193 56.557 56.287 0.128 0.000 0.995 202 K CB 0.093 32.655 32.500 0.103 0.000 1.041 202 K HN 0.357 nan 8.250 nan 0.000 0.507 203 G N 2.566 111.468 108.800 0.170 0.000 2.295 203 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.287 203 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.287 203 G C 0.203 175.215 174.900 0.185 0.000 1.055 203 G CA 0.440 45.641 45.100 0.168 0.000 0.922 203 G HN 0.563 nan 8.290 nan 0.000 0.503 204 N N -1.411 117.405 118.700 0.193 0.000 2.738 204 N HA -0.216 4.523 4.740 -0.002 0.000 0.249 204 N C 0.127 175.743 175.510 0.177 0.000 1.047 204 N CA 1.552 54.693 53.050 0.152 0.000 0.707 204 N CB -1.605 36.926 38.487 0.073 0.000 0.937 204 N HN 1.180 nan 8.380 nan 0.000 0.545 205 H N 0.438 119.607 119.070 0.164 0.000 3.070 205 H HA 0.163 4.718 4.556 -0.002 0.000 0.313 205 H C 1.113 176.521 175.328 0.134 0.000 0.997 205 H CA 1.411 57.554 56.048 0.159 0.000 1.438 205 H CB 0.076 29.982 29.762 0.240 0.000 1.455 205 H HN 0.444 nan 8.280 nan 0.000 0.575 206 c N 3.339 121.714 118.600 -0.375 0.000 4.297 206 c HA -0.172 4.397 4.570 -0.002 0.000 0.290 206 c C 1.768 175.825 174.090 -0.055 0.000 1.444 206 c CA 1.173 57.377 56.329 -0.209 0.000 1.982 206 c CB -2.430 39.995 42.510 -0.140 0.000 1.276 206 c HN 1.425 nan 8.230 nan 0.000 0.797 207 G N -0.552 108.229 108.800 -0.031 0.000 2.168 207 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.257 207 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.257 207 G C 0.602 175.459 174.900 -0.072 0.000 0.997 207 G CA 0.612 45.687 45.100 -0.042 0.000 0.708 207 G HN 1.114 nan 8.290 nan 0.000 0.520 208 I N 0.667 121.205 120.570 -0.052 0.000 2.236 208 I HA -0.026 4.143 4.170 -0.002 0.000 0.249 208 I C 2.434 178.422 176.117 -0.214 0.000 1.102 208 I CA 2.940 64.165 61.300 -0.124 0.000 1.365 208 I CB -0.037 37.890 38.000 -0.121 0.000 1.051 208 I HN 0.638 nan 8.210 nan 0.000 0.420 209 A N -1.522 121.180 122.820 -0.196 0.000 2.460 209 A HA 0.276 4.595 4.320 -0.002 0.000 0.258 209 A C 2.023 179.433 177.584 -0.290 0.000 1.300 209 A CA 0.460 52.365 52.037 -0.220 0.000 0.913 209 A CB -0.422 18.488 19.000 -0.150 0.000 1.031 209 A HN 0.352 nan 8.150 nan 0.000 0.512 210 S N -0.691 114.810 115.700 -0.331 0.000 2.387 210 S HA 0.065 4.534 4.470 -0.002 0.000 0.226 210 S C 0.207 174.754 174.600 -0.089 0.000 1.026 210 S CA 0.883 58.755 58.200 -0.547 0.000 0.972 210 S CB -0.149 62.865 63.200 -0.311 0.000 0.814 210 S HN 0.654 nan 8.310 nan 0.000 0.477 211 F N 2.863 122.732 119.950 -0.136 0.000 2.794 211 F HA 0.433 4.959 4.527 -0.002 0.000 0.353 211 F C -3.148 172.643 175.800 -0.015 0.000 1.371 211 F CA -2.769 55.217 58.000 -0.024 0.000 1.173 211 F CB 1.164 40.175 39.000 0.018 0.000 1.693 211 F HN -0.089 nan 8.300 nan 0.000 0.606 212 P HA 0.581 nan 4.420 nan 0.000 0.299 212 P C -1.266 175.978 177.300 -0.093 0.000 1.323 212 P CA -0.385 62.640 63.100 -0.125 0.000 0.896 212 P CB 2.252 33.909 31.700 -0.073 0.000 1.081 213 S N 1.599 117.270 115.700 -0.048 0.000 2.570 213 S HA 0.832 5.301 4.470 -0.002 0.000 0.270 213 S C -1.478 173.245 174.600 0.205 0.000 1.149 213 S CA -0.735 57.500 58.200 0.058 0.000 0.837 213 S CB 1.346 64.581 63.200 0.057 0.000 1.124 213 S HN 0.570 nan 8.310 nan 0.000 0.465 214 Y N -1.456 118.881 120.300 0.061 0.000 2.544 214 Y HA 0.882 5.431 4.550 -0.002 0.000 0.342 214 Y C -3.409 172.289 175.900 -0.337 0.000 1.062 214 Y CA -2.344 55.679 58.100 -0.128 0.000 1.023 214 Y CB 1.353 39.749 38.460 -0.107 0.000 1.308 214 Y HN 0.603 nan 8.280 nan 0.000 0.457 215 P HA 0.410 nan 4.420 nan 0.000 0.280 215 P C -1.356 175.831 177.300 -0.188 0.000 1.272 215 P CA -0.363 62.375 63.100 -0.603 0.000 0.819 215 P CB 2.289 33.410 31.700 -0.965 0.000 1.122 216 E N 0.109 120.221 120.200 -0.147 0.000 2.278 216 E HA 0.384 4.732 4.350 -0.002 0.000 0.272 216 E C -0.248 176.318 176.600 -0.057 0.000 0.890 216 E CA -0.653 55.714 56.400 -0.054 0.000 0.770 216 E CB 1.870 31.561 29.700 -0.013 0.000 1.212 216 E HN 0.357 nan 8.360 nan 0.000 0.415 217 I N 0.000 120.544 120.570 -0.044 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 217 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 217 I CB 0.000 37.985 38.000 -0.026 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494