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 1hbs_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.254 176.094 0.267 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 2 H N 1.280 120.321 119.070 -0.049 0.000 3.139 2 H HA 0.626 5.183 4.556 0.001 0.000 0.322 2 H C -1.660 173.640 175.328 -0.048 0.000 1.345 2 H CA -0.457 55.564 56.048 -0.044 0.000 1.637 2 H CB 0.551 30.293 29.762 -0.034 0.000 1.959 2 H HN 0.517 nan 8.280 nan 0.000 0.586 3 L N 1.064 122.272 121.223 -0.025 0.000 2.322 3 L HA 0.601 4.941 4.340 0.001 0.000 0.269 3 L C 0.781 177.633 176.870 -0.029 0.000 1.012 3 L CA -0.682 54.123 54.840 -0.058 0.000 0.815 3 L CB 1.991 43.990 42.059 -0.100 0.000 1.295 3 L HN 0.336 nan 8.230 nan 0.000 0.438 4 T N 0.970 115.502 114.554 -0.037 0.000 2.928 4 T HA 0.252 4.602 4.350 0.001 0.000 0.284 4 T C -1.828 172.851 174.700 -0.036 0.000 1.008 4 T CA -1.207 60.876 62.100 -0.029 0.000 1.057 4 T CB 1.898 70.753 68.868 -0.022 0.000 1.018 4 T HN 0.346 nan 8.240 nan 0.000 0.493 5 P HA -0.117 nan 4.420 nan 0.000 0.216 5 P C 1.308 178.593 177.300 -0.025 0.000 1.157 5 P CA 1.087 64.172 63.100 -0.025 0.000 0.880 5 P CB -0.022 31.668 31.700 -0.017 0.000 0.791 6 V N -4.607 115.295 119.914 -0.021 0.000 3.542 6 V HA 0.216 4.336 4.120 0.001 0.000 0.296 6 V C 1.611 177.693 176.094 -0.020 0.000 1.364 6 V CA 0.514 62.804 62.300 -0.017 0.000 1.118 6 V CB -0.488 31.328 31.823 -0.011 0.000 0.972 6 V HN -0.008 nan 8.190 nan 0.000 0.430 7 E N 0.478 120.659 120.200 -0.032 0.000 2.035 7 E HA 0.005 4.355 4.350 0.001 0.000 0.191 7 E C 1.857 178.414 176.600 -0.073 0.000 0.966 7 E CA 0.467 56.839 56.400 -0.047 0.000 0.823 7 E CB -0.050 29.616 29.700 -0.055 0.000 0.791 7 E HN 0.376 nan 8.360 nan 0.000 0.459 8 K N 1.034 121.381 120.400 -0.088 0.000 2.063 8 K HA -0.158 4.163 4.320 0.001 0.000 0.208 8 K C 2.404 178.953 176.600 -0.085 0.000 1.048 8 K CA 1.524 57.739 56.287 -0.119 0.000 0.928 8 K CB -0.245 32.201 32.500 -0.089 0.000 0.713 8 K HN 0.091 nan 8.250 nan 0.000 0.442 9 S N 0.618 116.288 115.700 -0.049 0.000 2.354 9 S HA -0.192 4.278 4.470 0.001 0.000 0.219 9 S C 2.239 176.836 174.600 -0.005 0.000 1.035 9 S CA 1.662 59.848 58.200 -0.023 0.000 1.037 9 S CB -0.543 62.651 63.200 -0.010 0.000 0.956 9 S HN 0.334 nan 8.310 nan 0.000 0.428 10 A N 1.417 124.238 122.820 0.002 0.000 1.940 10 A HA 0.047 4.368 4.320 0.001 0.000 0.219 10 A C 2.426 180.056 177.584 0.077 0.000 1.176 10 A CA 1.787 53.848 52.037 0.039 0.000 0.631 10 A CB -1.277 17.741 19.000 0.030 0.000 0.814 10 A HN 0.541 nan 8.150 nan 0.000 0.446 11 V N -0.598 119.307 119.914 -0.016 0.000 2.214 11 V HA -0.290 3.831 4.120 0.001 0.000 0.245 11 V C 2.678 178.760 176.094 -0.019 0.000 1.047 11 V CA 2.637 64.847 62.300 -0.149 0.000 0.998 11 V CB -1.565 30.077 31.823 -0.302 0.000 0.633 11 V HN 0.569 nan 8.190 nan 0.000 0.446 12 T N 0.138 114.679 114.554 -0.022 0.000 2.653 12 T HA -0.271 4.079 4.350 0.001 0.000 0.268 12 T C 1.961 176.738 174.700 0.127 0.000 1.035 12 T CA 2.158 64.271 62.100 0.021 0.000 1.154 12 T CB -0.512 68.340 68.868 -0.026 0.000 0.862 12 T HN 0.605 nan 8.240 nan 0.000 0.441 13 A N 0.948 123.835 122.820 0.112 0.000 1.872 13 A HA 0.098 4.419 4.320 0.001 0.000 0.214 13 A C 2.325 179.992 177.584 0.139 0.000 1.187 13 A CA 0.880 52.982 52.037 0.108 0.000 0.614 13 A CB -0.841 18.200 19.000 0.067 0.000 0.826 13 A HN 0.429 nan 8.150 nan 0.000 0.442 14 L N -1.101 120.235 121.223 0.189 0.000 1.971 14 L HA -0.219 4.122 4.340 0.001 0.000 0.215 14 L C 2.509 179.523 176.870 0.239 0.000 1.072 14 L CA 2.290 57.190 54.840 0.100 0.000 0.758 14 L CB -0.639 41.524 42.059 0.172 0.000 0.889 14 L HN 0.790 nan 8.230 nan 0.000 0.433 15 W N 0.949 122.360 121.300 0.186 0.000 2.468 15 W HA -0.121 4.539 4.660 0.000 0.000 0.262 15 W C 1.920 178.516 176.519 0.129 0.000 1.241 15 W CA 1.169 58.623 57.345 0.182 0.000 1.232 15 W CB -0.405 29.196 29.460 0.236 0.000 1.124 15 W HN 0.297 nan 8.180 nan 0.000 0.597 16 G N 1.201 110.146 108.800 0.241 0.000 2.475 16 G HA2 -0.336 3.624 3.960 0.001 0.000 0.220 16 G HA3 -0.336 3.624 3.960 0.001 0.000 0.220 16 G C 1.549 176.488 174.900 0.064 0.000 1.125 16 G CA 1.246 46.426 45.100 0.133 0.000 0.755 16 G HN 0.325 nan 8.290 nan 0.000 0.565 17 K N -0.223 120.251 120.400 0.124 0.000 2.067 17 K HA 0.188 4.509 4.320 0.001 0.000 0.203 17 K C 1.030 177.710 176.600 0.133 0.000 1.048 17 K CA -0.129 56.275 56.287 0.196 0.000 0.954 17 K CB -0.306 32.415 32.500 0.369 0.000 0.737 17 K HN 0.104 nan 8.250 nan 0.000 0.444 18 V N 3.382 123.301 119.914 0.008 0.000 2.832 18 V HA -0.142 3.978 4.120 0.001 0.000 0.299 18 V C 0.175 176.034 176.094 -0.392 0.000 1.201 18 V CA 0.380 62.489 62.300 -0.318 0.000 1.325 18 V CB -0.036 31.209 31.823 -0.964 0.000 0.871 18 V HN 0.348 nan 8.190 nan 0.000 0.509 19 N N 4.918 123.391 118.700 -0.377 0.000 2.485 19 N HA 0.262 5.002 4.740 0.001 0.000 0.243 19 N C 0.317 175.623 175.510 -0.340 0.000 0.987 19 N CA -0.206 52.673 53.050 -0.286 0.000 0.940 19 N CB 1.740 40.101 38.487 -0.209 0.000 1.122 19 N HN 0.334 nan 8.380 nan 0.000 0.509 20 V N 2.997 122.737 119.914 -0.290 0.000 2.331 20 V HA -0.098 4.022 4.120 0.001 0.000 0.242 20 V C 0.604 176.619 176.094 -0.132 0.000 1.034 20 V CA 1.492 63.655 62.300 -0.230 0.000 1.027 20 V CB -0.263 31.463 31.823 -0.161 0.000 0.667 20 V HN 0.630 nan 8.190 nan 0.000 0.457 21 D N -0.457 119.887 120.400 -0.093 0.000 2.338 21 D HA -0.042 4.598 4.640 0.001 0.000 0.239 21 D C 1.573 177.818 176.300 -0.092 0.000 1.095 21 D CA 0.324 54.281 54.000 -0.071 0.000 0.888 21 D CB 0.173 40.946 40.800 -0.045 0.000 0.899 21 D HN 0.608 nan 8.370 nan 0.000 0.525 22 E N 0.330 120.453 120.200 -0.127 0.000 2.057 22 E HA -0.116 4.234 4.350 0.001 0.000 0.191 22 E C 2.022 178.523 176.600 -0.165 0.000 0.959 22 E CA 0.611 56.924 56.400 -0.145 0.000 0.828 22 E CB 0.129 29.719 29.700 -0.183 0.000 0.800 22 E HN 0.127 nan 8.360 nan 0.000 0.460 23 V N -0.376 119.401 119.914 -0.229 0.000 2.594 23 V HA -0.013 4.107 4.120 0.001 0.000 0.253 23 V C 2.015 178.018 176.094 -0.153 0.000 1.069 23 V CA 1.779 63.943 62.300 -0.227 0.000 1.082 23 V CB -1.357 30.287 31.823 -0.299 0.000 0.680 23 V HN 0.364 nan 8.190 nan 0.000 0.469 24 G N 1.262 109.982 108.800 -0.134 0.000 2.666 24 G HA2 -0.110 3.851 3.960 0.001 0.000 0.215 24 G HA3 -0.110 3.851 3.960 0.001 0.000 0.215 24 G C 1.542 176.392 174.900 -0.084 0.000 1.294 24 G CA 0.934 45.973 45.100 -0.101 0.000 0.811 24 G HN 0.794 nan 8.290 nan 0.000 0.594 25 G N -0.373 108.381 108.800 -0.077 0.000 2.534 25 G HA2 -0.013 3.948 3.960 0.001 0.000 0.217 25 G HA3 -0.013 3.948 3.960 0.001 0.000 0.217 25 G C 1.526 176.395 174.900 -0.053 0.000 1.128 25 G CA 0.944 46.010 45.100 -0.057 0.000 0.784 25 G HN 0.502 nan 8.290 nan 0.000 0.542 26 E N 0.205 120.365 120.200 -0.067 0.000 2.072 26 E HA -0.037 4.313 4.350 0.001 0.000 0.191 26 E C 2.791 179.355 176.600 -0.059 0.000 0.985 26 E CA 0.870 57.232 56.400 -0.064 0.000 0.801 26 E CB -0.010 29.647 29.700 -0.072 0.000 0.750 26 E HN 0.395 nan 8.360 nan 0.000 0.452 27 A N 0.906 123.689 122.820 -0.062 0.000 1.878 27 A HA -0.090 4.230 4.320 0.001 0.000 0.213 27 A C 2.068 179.635 177.584 -0.028 0.000 1.192 27 A CA 0.849 52.855 52.037 -0.051 0.000 0.619 27 A CB -0.408 18.552 19.000 -0.066 0.000 0.837 27 A HN 0.283 nan 8.150 nan 0.000 0.446 28 L N -0.186 121.020 121.223 -0.028 0.000 2.179 28 L HA 0.210 4.550 4.340 0.001 0.000 0.208 28 L C 2.126 178.987 176.870 -0.015 0.000 1.096 28 L CA 2.203 57.039 54.840 -0.007 0.000 0.779 28 L CB -1.048 41.006 42.059 -0.008 0.000 0.922 28 L HN 0.200 nan 8.230 nan 0.000 0.443 29 G N -0.285 108.498 108.800 -0.028 0.000 2.421 29 G HA2 -0.294 3.666 3.960 0.001 0.000 0.216 29 G HA3 -0.294 3.666 3.960 0.001 0.000 0.216 29 G C 1.814 176.692 174.900 -0.036 0.000 1.171 29 G CA 0.745 45.830 45.100 -0.025 0.000 0.775 29 G HN 0.410 nan 8.290 nan 0.000 0.543 30 R N -0.599 119.872 120.500 -0.049 0.000 2.235 30 R HA 0.153 4.493 4.340 0.001 0.000 0.213 30 R C 2.318 178.565 176.300 -0.087 0.000 1.059 30 R CA 0.443 56.497 56.100 -0.077 0.000 0.997 30 R CB -0.160 30.097 30.300 -0.071 0.000 0.884 30 R HN 0.418 nan 8.270 nan 0.000 0.462 31 L N -0.296 120.907 121.223 -0.033 0.000 2.209 31 L HA 0.014 4.355 4.340 0.001 0.000 0.207 31 L C 1.424 178.272 176.870 -0.037 0.000 1.094 31 L CA 1.142 55.995 54.840 0.021 0.000 0.790 31 L CB -0.043 42.067 42.059 0.085 0.000 0.932 31 L HN 0.068 nan 8.230 nan 0.000 0.447 32 L N -1.189 120.017 121.223 -0.028 0.000 2.083 32 L HA -0.110 4.230 4.340 0.001 0.000 0.209 32 L C 2.256 179.088 176.870 -0.063 0.000 1.083 32 L CA 1.431 56.260 54.840 -0.019 0.000 0.752 32 L CB -0.558 41.509 42.059 0.013 0.000 0.899 32 L HN 0.138 nan 8.230 nan 0.000 0.433 33 V N -2.331 117.522 119.914 -0.101 0.000 2.627 33 V HA -0.056 4.064 4.120 0.001 0.000 0.239 33 V C 2.162 178.109 176.094 -0.245 0.000 1.077 33 V CA 0.766 62.989 62.300 -0.128 0.000 1.103 33 V CB 0.624 32.389 31.823 -0.096 0.000 0.802 33 V HN 0.094 nan 8.190 nan 0.000 0.482 34 V N -0.236 119.467 119.914 -0.352 0.000 2.287 34 V HA -0.212 3.908 4.120 0.001 0.000 0.248 34 V C 0.781 176.375 176.094 -0.834 0.000 1.053 34 V CA 1.771 63.682 62.300 -0.649 0.000 1.027 34 V CB -0.813 30.462 31.823 -0.913 0.000 0.646 34 V HN 0.703 nan 8.190 nan 0.000 0.447 35 Y N -0.830 119.151 120.300 -0.531 0.000 2.681 35 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 35 Y C -2.060 173.219 175.900 -1.037 0.000 1.029 35 Y CA -2.652 54.647 58.100 -1.335 0.000 1.279 35 Y CB 0.441 37.789 38.460 -1.852 0.000 1.096 35 Y HN 0.067 nan 8.280 nan 0.000 0.580 36 P HA -0.168 nan 4.420 nan 0.000 0.231 36 P C 0.488 177.806 177.300 0.030 0.000 1.154 36 P CA 1.231 64.267 63.100 -0.107 0.000 0.762 36 P CB -0.299 31.426 31.700 0.042 0.000 0.790 37 W N -0.500 120.858 121.300 0.098 0.000 3.290 37 W HA 0.221 4.881 4.660 0.000 0.000 0.287 37 W C 1.000 177.526 176.519 0.012 0.000 1.288 37 W CA 0.672 58.031 57.345 0.022 0.000 1.725 37 W CB -1.845 27.625 29.460 0.016 0.000 1.103 37 W HN -0.109 nan 8.180 nan 0.000 0.670 38 T N -2.558 111.996 114.554 -0.000 0.000 3.129 38 T HA -0.046 4.304 4.350 0.001 0.000 0.251 38 T C 1.552 176.390 174.700 0.229 0.000 1.117 38 T CA 0.745 62.985 62.100 0.233 0.000 1.034 38 T CB -0.114 68.957 68.868 0.337 0.000 0.968 38 T HN 0.445 nan 8.240 nan 0.000 0.526 39 Q N 1.571 121.437 119.800 0.111 0.000 2.112 39 Q HA -0.241 4.099 4.340 0.001 0.000 0.206 39 Q C 2.471 178.470 176.000 -0.001 0.000 0.987 39 Q CA 1.693 57.556 55.803 0.100 0.000 0.858 39 Q CB -0.266 28.514 28.738 0.070 0.000 0.905 39 Q HN 0.622 nan 8.270 nan 0.000 0.420 40 R N -0.468 119.922 120.500 -0.184 0.000 2.198 40 R HA -0.204 4.136 4.340 0.001 0.000 0.258 40 R C 1.347 177.435 176.300 -0.353 0.000 1.173 40 R CA 2.083 57.980 56.100 -0.338 0.000 0.991 40 R CB -0.360 29.478 30.300 -0.770 0.000 0.879 40 R HN 0.338 nan 8.270 nan 0.000 0.460 41 F N -1.892 117.891 119.950 -0.277 0.000 2.765 41 F HA 0.203 4.730 4.527 0.001 0.000 0.302 41 F C 0.341 175.648 175.800 -0.822 0.000 1.111 41 F CA -0.082 57.517 58.000 -0.668 0.000 1.359 41 F CB 0.416 38.949 39.000 -0.778 0.000 1.097 41 F HN -0.098 nan 8.300 nan 0.000 0.577 42 F N 0.312 120.200 119.950 -0.103 0.000 2.790 42 F HA 0.167 4.695 4.527 0.000 0.000 0.371 42 F C 1.240 176.934 175.800 -0.176 0.000 1.293 42 F CA -0.644 57.167 58.000 -0.315 0.000 1.205 42 F CB -0.092 38.364 39.000 -0.907 0.000 1.047 42 F HN 0.008 nan 8.300 nan 0.000 0.510 43 E N -1.445 118.813 120.200 0.098 0.000 2.505 43 E HA -0.031 4.319 4.350 0.001 0.000 0.197 43 E C 1.218 177.922 176.600 0.174 0.000 1.111 43 E CA 0.445 56.921 56.400 0.126 0.000 0.887 43 E CB 0.038 29.777 29.700 0.065 0.000 0.913 43 E HN 0.199 nan 8.360 nan 0.000 0.517 44 S N -0.010 115.833 115.700 0.239 0.000 2.496 44 S HA 0.098 4.569 4.470 0.001 0.000 0.224 44 S C 1.063 175.811 174.600 0.247 0.000 0.996 44 S CA -0.058 58.265 58.200 0.205 0.000 0.927 44 S CB -0.247 63.045 63.200 0.155 0.000 0.774 44 S HN 0.349 nan 8.310 nan 0.000 0.524 45 F N 1.874 121.891 119.950 0.111 0.000 2.216 45 F HA 0.121 4.648 4.527 0.001 0.000 0.300 45 F C 1.686 177.525 175.800 0.064 0.000 1.085 45 F CA 0.852 58.911 58.000 0.098 0.000 1.326 45 F CB 0.050 39.127 39.000 0.129 0.000 1.027 45 F HN 0.395 nan 8.300 nan 0.000 0.497 46 G N -0.295 108.629 108.800 0.207 0.000 2.466 46 G HA2 -0.191 3.769 3.960 0.001 0.000 0.316 46 G HA3 -0.191 3.769 3.960 0.001 0.000 0.316 46 G C -1.379 173.594 174.900 0.123 0.000 1.270 46 G CA -0.713 44.462 45.100 0.125 0.000 0.982 46 G HN -0.050 nan 8.290 nan 0.000 0.506 47 D N 0.844 121.295 120.400 0.085 0.000 2.472 47 D HA 0.314 4.955 4.640 0.001 0.000 0.248 47 D C 1.353 177.707 176.300 0.089 0.000 1.174 47 D CA 0.432 54.475 54.000 0.072 0.000 0.883 47 D CB 0.243 41.071 40.800 0.045 0.000 1.149 47 D HN 0.454 nan 8.370 nan 0.000 0.488 48 L N 2.709 123.982 121.223 0.083 0.000 3.429 48 L HA 0.033 4.373 4.340 0.001 0.000 0.311 48 L C 1.783 178.682 176.870 0.049 0.000 1.274 48 L CA -0.098 54.790 54.840 0.079 0.000 1.037 48 L CB 0.002 42.113 42.059 0.088 0.000 1.433 48 L HN 0.289 nan 8.230 nan 0.000 0.614 49 S N 0.413 116.138 115.700 0.042 0.000 2.474 49 S HA -0.029 4.442 4.470 0.001 0.000 0.235 49 S C 0.851 175.463 174.600 0.021 0.000 0.997 49 S CA 1.018 59.237 58.200 0.031 0.000 0.949 49 S CB -0.259 62.961 63.200 0.032 0.000 0.766 49 S HN 0.522 nan 8.310 nan 0.000 0.517 50 T N -1.981 112.583 114.554 0.017 0.000 2.993 50 T HA 0.537 4.887 4.350 0.001 0.000 0.312 50 T C -2.892 171.811 174.700 0.005 0.000 1.115 50 T CA -1.518 60.587 62.100 0.009 0.000 1.027 50 T CB 1.835 70.707 68.868 0.007 0.000 1.116 50 T HN -0.210 nan 8.240 nan 0.000 0.464 51 P HA -0.005 nan 4.420 nan 0.000 0.218 51 P C 0.753 178.044 177.300 -0.015 0.000 1.149 51 P CA 0.896 63.985 63.100 -0.019 0.000 0.817 51 P CB 0.224 31.904 31.700 -0.034 0.000 0.785 52 D N -0.665 119.728 120.400 -0.011 0.000 2.269 52 D HA 0.038 4.679 4.640 0.001 0.000 0.220 52 D C 2.038 178.336 176.300 -0.002 0.000 0.962 52 D CA 0.936 54.930 54.000 -0.010 0.000 0.884 52 D CB -0.402 40.392 40.800 -0.011 0.000 1.023 52 D HN 0.011 nan 8.370 nan 0.000 0.484 53 A N 1.374 124.195 122.820 0.003 0.000 1.948 53 A HA -0.155 4.166 4.320 0.001 0.000 0.220 53 A C 2.520 180.114 177.584 0.017 0.000 1.177 53 A CA 1.282 53.326 52.037 0.011 0.000 0.636 53 A CB -0.773 18.239 19.000 0.019 0.000 0.815 53 A HN 0.114 nan 8.150 nan 0.000 0.449 54 V N -0.219 119.705 119.914 0.017 0.000 2.270 54 V HA -0.244 3.877 4.120 0.001 0.000 0.245 54 V C 2.559 178.657 176.094 0.008 0.000 1.043 54 V CA 1.924 64.238 62.300 0.022 0.000 1.014 54 V CB -0.625 31.207 31.823 0.014 0.000 0.645 54 V HN 0.519 nan 8.190 nan 0.000 0.447 55 M N 0.462 120.057 119.600 -0.008 0.000 2.476 55 M HA 0.059 4.539 4.480 0.001 0.000 0.262 55 M C 2.063 178.352 176.300 -0.018 0.000 1.079 55 M CA 1.495 56.786 55.300 -0.016 0.000 1.104 55 M CB -1.362 31.224 32.600 -0.023 0.000 1.409 55 M HN 0.450 nan 8.290 nan 0.000 0.467 56 G N 0.183 108.974 108.800 -0.015 0.000 2.744 56 G HA2 -0.092 3.868 3.960 0.001 0.000 0.211 56 G HA3 -0.092 3.868 3.960 0.001 0.000 0.211 56 G C 0.707 175.590 174.900 -0.028 0.000 1.146 56 G CA -0.201 44.886 45.100 -0.022 0.000 0.787 56 G HN 0.375 nan 8.290 nan 0.000 0.534 57 N N 1.660 120.351 118.700 -0.015 0.000 2.440 57 N HA 0.061 4.802 4.740 0.001 0.000 0.265 57 N C -0.818 174.637 175.510 -0.091 0.000 1.239 57 N CA -1.646 51.381 53.050 -0.038 0.000 0.909 57 N CB 2.050 40.540 38.487 0.004 0.000 1.066 57 N HN 0.037 nan 8.380 nan 0.000 0.474 58 P HA -0.124 nan 4.420 nan 0.000 0.216 58 P C 0.916 178.067 177.300 -0.248 0.000 1.153 58 P CA 0.947 63.959 63.100 -0.146 0.000 0.844 58 P CB 0.513 32.144 31.700 -0.115 0.000 0.787 59 K N 0.307 120.443 120.400 -0.441 0.000 2.097 59 K HA -0.034 4.286 4.320 0.001 0.000 0.206 59 K C 2.125 178.162 176.600 -0.940 0.000 1.049 59 K CA 0.879 56.687 56.287 -0.797 0.000 0.933 59 K CB -1.387 30.401 32.500 -1.186 0.000 0.717 59 K HN -0.051 nan 8.250 nan 0.000 0.442 60 V N 0.252 119.800 119.914 -0.610 0.000 2.346 60 V HA -0.150 3.970 4.120 0.001 0.000 0.244 60 V C 2.127 178.195 176.094 -0.043 0.000 1.037 60 V CA 1.410 63.687 62.300 -0.039 0.000 1.029 60 V CB -0.244 31.700 31.823 0.203 0.000 0.663 60 V HN 0.323 nan 8.190 nan 0.000 0.454 61 K N -0.024 120.318 120.400 -0.096 0.000 2.030 61 K HA -0.333 3.987 4.320 0.001 0.000 0.222 61 K C 2.201 178.769 176.600 -0.054 0.000 1.056 61 K CA 2.257 58.504 56.287 -0.067 0.000 0.957 61 K CB -0.615 31.843 32.500 -0.070 0.000 0.727 61 K HN 0.479 nan 8.250 nan 0.000 0.452 62 A N 0.626 123.413 122.820 -0.055 0.000 1.869 62 A HA -0.308 4.012 4.320 0.001 0.000 0.218 62 A C 2.054 179.674 177.584 0.060 0.000 1.203 62 A CA 2.411 54.439 52.037 -0.015 0.000 0.638 62 A CB -1.163 17.802 19.000 -0.058 0.000 0.831 62 A HN 0.605 nan 8.150 nan 0.000 0.450 63 H N -0.415 118.652 119.070 -0.005 0.000 2.387 63 H HA 0.000 4.557 4.556 0.000 0.000 0.299 63 H C 2.153 177.528 175.328 0.078 0.000 1.090 63 H CA 1.737 57.831 56.048 0.077 0.000 1.332 63 H CB -0.747 29.115 29.762 0.167 0.000 1.386 63 H HN 0.348 nan 8.280 nan 0.000 0.516 64 G N 0.627 109.307 108.800 -0.199 0.000 2.433 64 G HA2 -0.339 3.622 3.960 0.001 0.000 0.216 64 G HA3 -0.339 3.622 3.960 0.001 0.000 0.216 64 G C 1.707 176.530 174.900 -0.128 0.000 1.186 64 G CA 1.146 46.144 45.100 -0.170 0.000 0.779 64 G HN 0.614 nan 8.290 nan 0.000 0.543 65 K N 0.641 120.999 120.400 -0.070 0.000 2.103 65 K HA -0.063 4.258 4.320 0.001 0.000 0.207 65 K C 2.213 178.817 176.600 0.007 0.000 1.048 65 K CA 1.724 57.995 56.287 -0.027 0.000 0.930 65 K CB -0.260 32.227 32.500 -0.021 0.000 0.716 65 K HN 0.312 nan 8.250 nan 0.000 0.444 66 K N 0.792 121.180 120.400 -0.019 0.000 1.977 66 K HA -0.168 4.153 4.320 0.001 0.000 0.218 66 K C 2.026 178.638 176.600 0.021 0.000 1.051 66 K CA 2.304 58.603 56.287 0.020 0.000 0.953 66 K CB -0.279 32.266 32.500 0.075 0.000 0.727 66 K HN 0.114 nan 8.250 nan 0.000 0.445 67 V N 1.903 121.756 119.914 -0.102 0.000 2.255 67 V HA -0.268 3.852 4.120 0.001 0.000 0.247 67 V C 2.265 178.425 176.094 0.110 0.000 1.051 67 V CA 1.787 64.077 62.300 -0.018 0.000 1.018 67 V CB -0.566 31.195 31.823 -0.104 0.000 0.641 67 V HN 0.358 nan 8.190 nan 0.000 0.445 68 L N 0.568 121.842 121.223 0.085 0.000 2.554 68 L HA 0.139 4.479 4.340 0.001 0.000 0.226 68 L C 2.272 179.334 176.870 0.320 0.000 1.137 68 L CA 1.092 56.080 54.840 0.247 0.000 0.863 68 L CB -0.940 41.226 42.059 0.178 0.000 0.985 68 L HN 0.503 nan 8.230 nan 0.000 0.451 69 G N -0.525 108.392 108.800 0.196 0.000 3.042 69 G HA2 0.155 4.115 3.960 0.001 0.000 0.212 69 G HA3 0.155 4.115 3.960 0.001 0.000 0.212 69 G C 1.631 176.672 174.900 0.235 0.000 1.166 69 G CA 0.638 45.870 45.100 0.220 0.000 0.767 69 G HN 0.356 nan 8.290 nan 0.000 0.546 70 A N 1.088 124.061 122.820 0.254 0.000 1.841 70 A HA 0.038 4.358 4.320 0.001 0.000 0.214 70 A C 2.020 179.830 177.584 0.376 0.000 1.195 70 A CA 1.416 53.623 52.037 0.285 0.000 0.611 70 A CB -0.703 18.480 19.000 0.303 0.000 0.835 70 A HN 0.386 nan 8.150 nan 0.000 0.443 71 F N 1.892 122.009 119.950 0.277 0.000 2.091 71 F HA -0.251 4.276 4.527 0.001 0.000 0.299 71 F C 2.568 178.483 175.800 0.192 0.000 1.103 71 F CA 2.250 60.403 58.000 0.255 0.000 1.228 71 F CB -0.230 38.885 39.000 0.192 0.000 0.984 71 F HN 0.236 nan 8.300 nan 0.000 0.477 72 S N -0.577 115.405 115.700 0.470 0.000 2.399 72 S HA -0.216 4.255 4.470 0.001 0.000 0.231 72 S C 1.383 176.029 174.600 0.076 0.000 1.022 72 S CA 1.488 59.963 58.200 0.458 0.000 0.983 72 S CB -0.524 63.251 63.200 0.957 0.000 0.803 72 S HN 0.440 nan 8.310 nan 0.000 0.480 73 D N 0.708 121.142 120.400 0.056 0.000 2.363 73 D HA 0.138 4.779 4.640 0.001 0.000 0.220 73 D C 1.758 178.045 176.300 -0.021 0.000 0.994 73 D CA 0.712 54.718 54.000 0.009 0.000 0.890 73 D CB -0.159 40.663 40.800 0.037 0.000 0.906 73 D HN 0.469 nan 8.370 nan 0.000 0.530 74 G N -0.415 108.312 108.800 -0.122 0.000 2.724 74 G HA2 -0.005 3.956 3.960 0.001 0.000 0.205 74 G HA3 -0.005 3.956 3.960 0.001 0.000 0.205 74 G C 1.151 175.853 174.900 -0.330 0.000 1.112 74 G CA -0.169 44.855 45.100 -0.127 0.000 0.793 74 G HN 0.175 nan 8.290 nan 0.000 0.526 75 L N 1.256 122.182 121.223 -0.496 0.000 2.549 75 L HA 0.311 4.652 4.340 0.001 0.000 0.229 75 L C 2.540 179.141 176.870 -0.449 0.000 1.158 75 L CA 1.271 55.759 54.840 -0.587 0.000 0.842 75 L CB -0.598 40.953 42.059 -0.847 0.000 0.952 75 L HN 0.202 nan 8.230 nan 0.000 0.452 76 A N -1.026 121.486 122.820 -0.513 0.000 1.973 76 A HA 0.099 4.420 4.320 0.001 0.000 0.210 76 A C 0.590 177.650 177.584 -0.874 0.000 1.200 76 A CA 0.146 51.767 52.037 -0.692 0.000 0.707 76 A CB -0.405 18.134 19.000 -0.769 0.000 0.862 76 A HN 0.535 nan 8.150 nan 0.000 0.461 77 H N -0.272 118.691 119.070 -0.178 0.000 2.410 77 H HA 0.402 4.958 4.556 0.001 0.000 0.232 77 H C 0.606 175.849 175.328 -0.141 0.000 1.535 77 H CA -0.589 55.371 56.048 -0.146 0.000 1.310 77 H CB 0.658 30.328 29.762 -0.154 0.000 1.518 77 H HN 0.176 nan 8.280 nan 0.000 0.545 78 L N 0.633 121.779 121.223 -0.128 0.000 2.109 78 L HA -0.078 4.263 4.340 0.001 0.000 0.207 78 L C 1.673 178.494 176.870 -0.081 0.000 1.086 78 L CA 1.505 56.261 54.840 -0.139 0.000 0.760 78 L CB -0.225 41.714 42.059 -0.200 0.000 0.910 78 L HN 0.550 nan 8.230 nan 0.000 0.437 79 D N 0.389 120.756 120.400 -0.056 0.000 2.178 79 D HA -0.124 4.516 4.640 0.001 0.000 0.201 79 D C 0.429 176.723 176.300 -0.010 0.000 0.980 79 D CA 1.038 55.021 54.000 -0.028 0.000 0.842 79 D CB 0.046 40.831 40.800 -0.026 0.000 0.948 79 D HN 0.666 nan 8.370 nan 0.000 0.472 80 N N -0.629 118.069 118.700 -0.005 0.000 2.824 80 N HA 0.012 4.753 4.740 0.001 0.000 0.224 80 N C 0.027 175.534 175.510 -0.005 0.000 1.418 80 N CA -0.255 52.789 53.050 -0.009 0.000 0.743 80 N CB 0.195 38.671 38.487 -0.019 0.000 1.395 80 N HN -0.233 nan 8.380 nan 0.000 0.548 81 L N 0.982 122.211 121.223 0.010 0.000 2.341 81 L HA 0.253 4.593 4.340 0.001 0.000 0.214 81 L C 2.073 178.986 176.870 0.072 0.000 1.115 81 L CA 1.308 56.186 54.840 0.063 0.000 0.820 81 L CB -0.712 41.396 42.059 0.082 0.000 0.944 81 L HN 0.568 nan 8.230 nan 0.000 0.452 82 K N -0.655 119.747 120.400 0.003 0.000 2.147 82 K HA -0.115 4.205 4.320 0.001 0.000 0.205 82 K C 2.002 178.611 176.600 0.014 0.000 1.049 82 K CA 1.268 57.541 56.287 -0.023 0.000 0.936 82 K CB -0.308 32.102 32.500 -0.149 0.000 0.722 82 K HN 0.378 nan 8.250 nan 0.000 0.446 83 G N -0.886 107.905 108.800 -0.015 0.000 2.421 83 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 83 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 83 G C 1.444 176.289 174.900 -0.093 0.000 1.171 83 G CA 1.306 46.380 45.100 -0.044 0.000 0.775 83 G HN 0.290 nan 8.290 nan 0.000 0.543 84 T N -0.076 114.388 114.554 -0.151 0.000 3.043 84 T HA 0.149 4.500 4.350 0.001 0.000 0.263 84 T C 1.204 175.664 174.700 -0.401 0.000 1.094 84 T CA 0.252 62.151 62.100 -0.336 0.000 1.127 84 T CB -0.133 68.518 68.868 -0.361 0.000 0.905 84 T HN 0.252 nan 8.240 nan 0.000 0.490 85 F N 0.436 120.341 119.950 -0.074 0.000 2.684 85 F HA 0.451 4.978 4.527 0.001 0.000 0.298 85 F C 1.881 177.649 175.800 -0.053 0.000 1.120 85 F CA -0.720 57.234 58.000 -0.077 0.000 1.332 85 F CB 0.211 39.145 39.000 -0.110 0.000 0.986 85 F HN 0.087 nan 8.300 nan 0.000 0.524 86 A N -0.145 122.734 122.820 0.099 0.000 1.930 86 A HA -0.123 4.198 4.320 0.001 0.000 0.217 86 A C 2.210 179.829 177.584 0.058 0.000 1.175 86 A CA 2.207 54.293 52.037 0.081 0.000 0.627 86 A CB -0.840 18.180 19.000 0.033 0.000 0.815 86 A HN 0.292 nan 8.150 nan 0.000 0.443 87 T N 0.740 115.319 114.554 0.042 0.000 2.737 87 T HA -0.077 4.273 4.350 0.001 0.000 0.265 87 T C 1.758 176.498 174.700 0.066 0.000 1.038 87 T CA 1.618 63.740 62.100 0.036 0.000 1.144 87 T CB -0.448 68.431 68.868 0.017 0.000 0.866 87 T HN 0.317 nan 8.240 nan 0.000 0.434 88 L N 1.023 122.307 121.223 0.101 0.000 1.994 88 L HA -0.040 4.300 4.340 0.001 0.000 0.208 88 L C 2.803 179.731 176.870 0.098 0.000 1.071 88 L CA 1.371 56.293 54.840 0.138 0.000 0.745 88 L CB -1.246 40.933 42.059 0.200 0.000 0.892 88 L HN 0.142 nan 8.230 nan 0.000 0.431 89 S N -0.975 114.764 115.700 0.064 0.000 2.345 89 S HA -0.216 4.254 4.470 0.001 0.000 0.220 89 S C 2.050 176.691 174.600 0.068 0.000 1.031 89 S CA 1.212 59.471 58.200 0.098 0.000 0.996 89 S CB -0.248 63.037 63.200 0.141 0.000 0.882 89 S HN 0.488 nan 8.310 nan 0.000 0.445 90 E N 0.175 120.391 120.200 0.026 0.000 2.068 90 E HA -0.250 4.100 4.350 0.001 0.000 0.207 90 E C 2.041 178.630 176.600 -0.018 0.000 1.032 90 E CA 1.741 58.120 56.400 -0.036 0.000 0.839 90 E CB -0.283 29.403 29.700 -0.024 0.000 0.758 90 E HN 0.497 nan 8.360 nan 0.000 0.457 91 L N -0.061 121.187 121.223 0.042 0.000 2.509 91 L HA -0.008 4.332 4.340 0.001 0.000 0.222 91 L C 1.967 178.918 176.870 0.134 0.000 1.123 91 L CA 0.711 55.580 54.840 0.048 0.000 0.856 91 L CB -0.099 42.019 42.059 0.098 0.000 0.985 91 L HN 0.099 nan 8.230 nan 0.000 0.456 92 H N -1.227 117.877 119.070 0.058 0.000 2.352 92 H HA -0.200 4.356 4.556 0.000 0.000 0.299 92 H C 2.319 177.668 175.328 0.035 0.000 1.097 92 H CA 1.557 57.709 56.048 0.173 0.000 1.311 92 H CB -0.679 29.423 29.762 0.567 0.000 1.377 92 H HN 0.586 nan 8.280 nan 0.000 0.504 93 C N 0.549 119.777 119.300 -0.121 0.000 2.739 93 C HA -0.065 4.396 4.460 0.001 0.000 0.285 93 C C 2.346 177.216 174.990 -0.201 0.000 1.301 93 C CA 0.799 59.484 59.018 -0.556 0.000 1.700 93 C CB -0.536 26.097 27.740 -1.846 0.000 2.147 93 C HN 0.529 nan 8.230 nan 0.000 0.510 94 D N 0.787 121.107 120.400 -0.133 0.000 2.123 94 D HA -0.123 4.517 4.640 0.001 0.000 0.196 94 D C 2.017 178.213 176.300 -0.174 0.000 0.992 94 D CA 1.461 55.440 54.000 -0.035 0.000 0.833 94 D CB -0.357 40.464 40.800 0.034 0.000 0.954 94 D HN 0.413 nan 8.370 nan 0.000 0.455 95 K N 0.243 120.450 120.400 -0.321 0.000 2.141 95 K HA 0.196 4.516 4.320 0.001 0.000 0.202 95 K C 2.117 178.259 176.600 -0.763 0.000 1.045 95 K CA 0.030 56.051 56.287 -0.444 0.000 0.971 95 K CB -0.571 31.807 32.500 -0.202 0.000 0.795 95 K HN 0.082 nan 8.250 nan 0.000 0.459 96 L N -0.179 120.688 121.223 -0.594 0.000 2.022 96 L HA -0.092 4.248 4.340 0.001 0.000 0.204 96 L C -0.169 176.577 176.870 -0.207 0.000 1.076 96 L CA 1.197 55.832 54.840 -0.342 0.000 0.749 96 L CB -0.002 41.907 42.059 -0.250 0.000 0.903 96 L HN 0.537 nan 8.230 nan 0.000 0.439 97 H N -1.552 117.547 119.070 0.048 0.000 2.973 97 H HA -0.081 4.476 4.556 0.001 0.000 0.285 97 H C -0.628 174.829 175.328 0.215 0.000 1.277 97 H CA 0.413 56.531 56.048 0.117 0.000 1.137 97 H CB -2.670 27.145 29.762 0.088 0.000 1.326 97 H HN 0.140 nan 8.280 nan 0.000 0.398 98 V N -0.627 119.443 119.914 0.260 0.000 2.612 98 V HA 0.290 4.410 4.120 0.001 0.000 0.301 98 V C 1.034 177.213 176.094 0.142 0.000 1.046 98 V CA -0.858 61.481 62.300 0.065 0.000 0.946 98 V CB 2.465 34.052 31.823 -0.394 0.000 1.003 98 V HN 0.161 nan 8.190 nan 0.000 0.459 99 D N 5.041 125.481 120.400 0.067 0.000 2.339 99 D HA 0.230 4.871 4.640 0.001 0.000 0.256 99 D C -1.461 174.576 176.300 -0.439 0.000 1.214 99 D CA -2.052 51.924 54.000 -0.040 0.000 0.877 99 D CB 1.805 42.646 40.800 0.069 0.000 1.111 99 D HN 0.278 nan 8.370 nan 0.000 0.478 100 P HA -0.105 nan 4.420 nan 0.000 0.228 100 P C 0.927 177.948 177.300 -0.467 0.000 1.151 100 P CA 0.403 62.983 63.100 -0.868 0.000 0.770 100 P CB 0.521 31.861 31.700 -0.600 0.000 0.786 101 E N 0.689 120.738 120.200 -0.252 0.000 2.150 101 E HA -0.150 4.200 4.350 0.001 0.000 0.193 101 E C 1.557 178.077 176.600 -0.133 0.000 0.985 101 E CA 0.904 57.223 56.400 -0.134 0.000 0.814 101 E CB -1.094 28.574 29.700 -0.053 0.000 0.752 101 E HN 0.301 nan 8.360 nan 0.000 0.466 102 N N -0.384 118.201 118.700 -0.192 0.000 2.023 102 N HA -0.235 4.505 4.740 0.001 0.000 0.200 102 N C 1.588 177.083 175.510 -0.026 0.000 1.048 102 N CA 2.201 55.175 53.050 -0.125 0.000 0.872 102 N CB -0.499 37.887 38.487 -0.169 0.000 1.070 102 N HN 0.147 nan 8.380 nan 0.000 0.441 103 F N 0.892 120.821 119.950 -0.035 0.000 2.154 103 F HA -0.140 4.387 4.527 0.001 0.000 0.301 103 F C 2.459 178.237 175.800 -0.038 0.000 1.087 103 F CA 0.943 58.913 58.000 -0.050 0.000 1.274 103 F CB -0.891 38.053 39.000 -0.093 0.000 1.009 103 F HN 0.118 nan 8.300 nan 0.000 0.485 104 R N 1.287 121.829 120.500 0.068 0.000 2.148 104 R HA -0.112 4.229 4.340 0.001 0.000 0.227 104 R C 1.910 178.223 176.300 0.021 0.000 1.103 104 R CA 1.016 57.144 56.100 0.046 0.000 0.983 104 R CB -0.481 29.839 30.300 0.034 0.000 0.874 104 R HN 0.367 nan 8.270 nan 0.000 0.451 105 L N 0.571 121.782 121.223 -0.021 0.000 1.994 105 L HA -0.176 4.165 4.340 0.001 0.000 0.208 105 L C 2.430 179.326 176.870 0.044 0.000 1.071 105 L CA 0.808 55.601 54.840 -0.078 0.000 0.745 105 L CB -0.510 41.431 42.059 -0.196 0.000 0.892 105 L HN 0.197 nan 8.230 nan 0.000 0.431 106 L N 0.205 121.468 121.223 0.067 0.000 2.465 106 L HA 0.054 4.395 4.340 0.001 0.000 0.224 106 L C 2.132 179.031 176.870 0.048 0.000 1.145 106 L CA 1.306 56.187 54.840 0.070 0.000 0.834 106 L CB -0.648 41.460 42.059 0.081 0.000 0.944 106 L HN 0.119 nan 8.230 nan 0.000 0.451 107 G N -0.789 108.051 108.800 0.066 0.000 2.421 107 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 107 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 107 G C 1.354 176.305 174.900 0.085 0.000 1.143 107 G CA 0.470 45.612 45.100 0.070 0.000 0.784 107 G HN 0.419 nan 8.290 nan 0.000 0.541 108 N N 0.276 119.029 118.700 0.088 0.000 2.396 108 N HA -0.044 4.697 4.740 0.001 0.000 0.180 108 N C 2.220 177.791 175.510 0.102 0.000 1.028 108 N CA 0.651 53.764 53.050 0.106 0.000 0.893 108 N CB 0.071 38.624 38.487 0.111 0.000 0.967 108 N HN 0.245 nan 8.380 nan 0.000 0.440 109 V N 0.855 120.820 119.914 0.085 0.000 2.273 109 V HA -0.088 4.032 4.120 0.001 0.000 0.242 109 V C 2.239 178.336 176.094 0.004 0.000 1.035 109 V CA 0.835 63.169 62.300 0.057 0.000 1.013 109 V CB -0.645 31.212 31.823 0.057 0.000 0.652 109 V HN 0.173 nan 8.190 nan 0.000 0.452 110 L N 0.226 121.441 121.223 -0.013 0.000 2.131 110 L HA -0.047 4.293 4.340 0.001 0.000 0.210 110 L C 2.229 179.073 176.870 -0.044 0.000 1.092 110 L CA 1.701 56.505 54.840 -0.061 0.000 0.759 110 L CB -0.622 41.367 42.059 -0.117 0.000 0.903 110 L HN 0.106 nan 8.230 nan 0.000 0.435 111 V N -1.234 118.698 119.914 0.030 0.000 2.667 111 V HA -0.256 3.865 4.120 0.001 0.000 0.252 111 V C 2.430 178.505 176.094 -0.030 0.000 1.065 111 V CA 1.504 63.840 62.300 0.059 0.000 1.083 111 V CB -0.279 31.709 31.823 0.275 0.000 0.692 111 V HN 0.654 nan 8.190 nan 0.000 0.468 112 C N -1.537 117.769 119.300 0.009 0.000 2.543 112 C HA -0.031 4.429 4.460 0.001 0.000 0.281 112 C C 2.617 177.577 174.990 -0.051 0.000 1.276 112 C CA 0.229 59.252 59.018 0.007 0.000 1.700 112 C CB -0.861 26.883 27.740 0.006 0.000 2.093 112 C HN 0.361 nan 8.230 nan 0.000 0.488 113 V N 1.292 121.170 119.914 -0.060 0.000 2.453 113 V HA -0.234 3.886 4.120 0.001 0.000 0.252 113 V C 2.440 178.484 176.094 -0.082 0.000 1.068 113 V CA 1.765 64.042 62.300 -0.040 0.000 1.070 113 V CB -0.588 31.194 31.823 -0.069 0.000 0.664 113 V HN 0.549 nan 8.190 nan 0.000 0.461 114 L N -0.849 120.242 121.223 -0.219 0.000 2.072 114 L HA -0.113 4.228 4.340 0.001 0.000 0.205 114 L C 2.696 179.304 176.870 -0.437 0.000 1.079 114 L CA 1.615 56.273 54.840 -0.304 0.000 0.752 114 L CB -0.853 40.770 42.059 -0.726 0.000 0.906 114 L HN 0.412 nan 8.230 nan 0.000 0.436 115 A N -0.367 122.083 122.820 -0.617 0.000 1.859 115 A HA -0.319 4.001 4.320 0.001 0.000 0.217 115 A C 2.264 179.862 177.584 0.024 0.000 1.198 115 A CA 2.208 54.082 52.037 -0.271 0.000 0.629 115 A CB -1.035 18.041 19.000 0.128 0.000 0.830 115 A HN 0.614 nan 8.150 nan 0.000 0.446 116 H N -1.543 117.478 119.070 -0.081 0.000 2.482 116 H HA -0.099 4.457 4.556 0.001 0.000 0.286 116 H C 1.899 177.175 175.328 -0.087 0.000 1.017 116 H CA 1.733 57.749 56.048 -0.053 0.000 1.322 116 H CB -0.425 29.310 29.762 -0.044 0.000 1.426 116 H HN 0.784 nan 8.280 nan 0.000 0.546 117 H N -0.707 118.231 119.070 -0.220 0.000 2.436 117 H HA -0.012 4.544 4.556 0.000 0.000 0.294 117 H C 1.420 176.421 175.328 -0.545 0.000 1.048 117 H CA 1.453 57.222 56.048 -0.465 0.000 1.353 117 H CB -0.255 29.238 29.762 -0.447 0.000 1.414 117 H HN 0.230 nan 8.280 nan 0.000 0.536 118 F N 0.159 120.010 119.950 -0.165 0.000 2.664 118 F HA 0.150 4.678 4.527 0.000 0.000 0.296 118 F C 2.051 177.820 175.800 -0.052 0.000 1.125 118 F CA 0.334 58.261 58.000 -0.121 0.000 1.444 118 F CB 0.347 39.308 39.000 -0.066 0.000 1.114 118 F HN 0.522 nan 8.300 nan 0.000 0.576 119 G N 1.748 110.646 108.800 0.164 0.000 2.596 119 G HA2 -0.471 3.489 3.960 0.001 0.000 0.304 119 G HA3 -0.471 3.489 3.960 0.001 0.000 0.304 119 G C 1.000 176.008 174.900 0.179 0.000 1.189 119 G CA 0.624 45.800 45.100 0.127 0.000 0.986 119 G HN 0.444 nan 8.290 nan 0.000 0.548 120 K N 1.157 121.628 120.400 0.119 0.000 2.555 120 K HA 0.268 4.589 4.320 0.001 0.000 0.193 120 K C 1.757 178.426 176.600 0.115 0.000 1.032 120 K CA 1.568 57.916 56.287 0.102 0.000 1.004 120 K CB 0.194 32.732 32.500 0.063 0.000 0.804 120 K HN 0.541 nan 8.250 nan 0.000 0.496 121 E N 0.477 120.779 120.200 0.171 0.000 2.158 121 E HA -0.080 4.271 4.350 0.001 0.000 0.191 121 E C -0.359 176.340 176.600 0.165 0.000 0.982 121 E CA 0.298 56.789 56.400 0.153 0.000 0.823 121 E CB 0.107 29.916 29.700 0.181 0.000 0.766 121 E HN 0.361 nan 8.360 nan 0.000 0.468 122 F N 2.974 122.936 119.950 0.019 0.000 2.661 122 F HA 0.061 4.588 4.527 0.000 0.000 0.356 122 F C 0.322 176.132 175.800 0.018 0.000 1.244 122 F CA -0.296 57.699 58.000 -0.007 0.000 1.290 122 F CB -0.639 38.385 39.000 0.040 0.000 1.677 122 F HN -0.225 nan 8.300 nan 0.000 0.649 123 T N 1.985 116.463 114.554 -0.127 0.000 2.729 123 T HA 0.249 4.599 4.350 0.001 0.000 0.298 123 T C -1.566 172.952 174.700 -0.304 0.000 1.013 123 T CA -1.380 60.620 62.100 -0.166 0.000 0.957 123 T CB 0.464 69.286 68.868 -0.075 0.000 1.130 123 T HN 0.130 nan 8.240 nan 0.000 0.526 124 P HA 0.001 nan 4.420 nan 0.000 0.218 124 P C -1.287 175.924 177.300 -0.149 0.000 1.148 124 P CA 1.158 64.148 63.100 -0.183 0.000 0.822 124 P CB -1.004 30.640 31.700 -0.093 0.000 0.784 125 P HA 0.067 nan 4.420 nan 0.000 0.251 125 P C 1.197 178.465 177.300 -0.053 0.000 1.223 125 P CA 0.621 63.686 63.100 -0.059 0.000 0.796 125 P CB 0.094 31.772 31.700 -0.036 0.000 1.068 126 V N 0.147 119.997 119.914 -0.106 0.000 3.354 126 V HA -0.063 4.058 4.120 0.001 0.000 0.258 126 V C 2.804 178.906 176.094 0.013 0.000 1.159 126 V CA 1.146 63.450 62.300 0.007 0.000 1.125 126 V CB -0.491 31.372 31.823 0.067 0.000 0.774 126 V HN 0.133 nan 8.190 nan 0.000 0.464 127 Q N 0.716 120.339 119.800 -0.295 0.000 2.013 127 Q HA -0.078 4.262 4.340 0.001 0.000 0.195 127 Q C 2.337 178.333 176.000 -0.005 0.000 0.974 127 Q CA 1.667 57.240 55.803 -0.383 0.000 0.826 127 Q CB -0.335 28.127 28.738 -0.460 0.000 0.895 127 Q HN 0.466 nan 8.270 nan 0.000 0.448 128 A N 1.142 123.934 122.820 -0.047 0.000 1.915 128 A HA -0.275 4.046 4.320 0.001 0.000 0.220 128 A C 2.254 179.860 177.584 0.036 0.000 1.198 128 A CA 2.408 54.444 52.037 -0.003 0.000 0.647 128 A CB -1.321 17.668 19.000 -0.018 0.000 0.825 128 A HN 0.632 nan 8.150 nan 0.000 0.456 129 A N -3.227 119.622 122.820 0.049 0.000 2.169 129 A HA 0.209 4.529 4.320 0.001 0.000 0.212 129 A C 1.743 179.345 177.584 0.029 0.000 1.153 129 A CA 0.882 52.926 52.037 0.011 0.000 0.756 129 A CB -0.480 18.504 19.000 -0.026 0.000 0.813 129 A HN 0.606 nan 8.150 nan 0.000 0.471 130 Y N -1.187 119.151 120.300 0.065 0.000 2.482 130 Y HA 0.044 4.594 4.550 0.001 0.000 0.270 130 Y C 2.523 178.493 175.900 0.117 0.000 1.152 130 Y CA 0.606 58.777 58.100 0.119 0.000 1.292 130 Y CB 0.448 39.058 38.460 0.250 0.000 1.070 130 Y HN 0.241 nan 8.280 nan 0.000 0.528 131 Q N 0.460 120.397 119.800 0.228 0.000 2.107 131 Q HA -0.057 4.283 4.340 0.001 0.000 0.195 131 Q C 1.902 177.938 176.000 0.060 0.000 0.964 131 Q CA 1.126 57.014 55.803 0.142 0.000 0.833 131 Q CB 0.010 28.805 28.738 0.094 0.000 0.910 131 Q HN 0.411 nan 8.270 nan 0.000 0.465 132 K N 0.092 120.502 120.400 0.016 0.000 2.032 132 K HA -0.088 4.232 4.320 0.001 0.000 0.209 132 K C 2.136 178.687 176.600 -0.082 0.000 1.048 132 K CA 1.704 57.953 56.287 -0.063 0.000 0.927 132 K CB -0.292 32.153 32.500 -0.092 0.000 0.712 132 K HN 0.018 nan 8.250 nan 0.000 0.441 133 V N 1.203 121.077 119.914 -0.066 0.000 2.358 133 V HA -0.142 3.978 4.120 0.001 0.000 0.246 133 V C 2.188 178.297 176.094 0.025 0.000 1.047 133 V CA 1.348 63.592 62.300 -0.093 0.000 1.035 133 V CB -0.363 31.326 31.823 -0.223 0.000 0.658 133 V HN 0.170 nan 8.190 nan 0.000 0.452 134 V N 0.085 120.087 119.914 0.147 0.000 3.510 134 V HA 0.106 4.226 4.120 0.001 0.000 0.270 134 V C 2.233 178.382 176.094 0.091 0.000 1.201 134 V CA 1.113 63.531 62.300 0.196 0.000 1.166 134 V CB -0.232 31.741 31.823 0.250 0.000 0.825 134 V HN 0.459 nan 8.190 nan 0.000 0.484 135 A N 0.529 123.376 122.820 0.045 0.000 1.832 135 A HA 0.063 4.384 4.320 0.001 0.000 0.214 135 A C 2.339 179.914 177.584 -0.015 0.000 1.204 135 A CA 1.485 53.527 52.037 0.009 0.000 0.606 135 A CB -1.462 17.538 19.000 0.000 0.000 0.849 135 A HN 0.609 nan 8.150 nan 0.000 0.445 136 G N -0.705 108.061 108.800 -0.057 0.000 2.470 136 G HA2 -0.033 3.927 3.960 0.001 0.000 0.220 136 G HA3 -0.033 3.927 3.960 0.001 0.000 0.220 136 G C 1.397 176.261 174.900 -0.060 0.000 1.121 136 G CA 1.256 46.318 45.100 -0.063 0.000 0.766 136 G HN 0.313 nan 8.290 nan 0.000 0.553 137 V N 1.390 121.272 119.914 -0.053 0.000 2.244 137 V HA -0.093 4.028 4.120 0.001 0.000 0.244 137 V C 3.259 179.261 176.094 -0.153 0.000 1.042 137 V CA 2.100 64.336 62.300 -0.106 0.000 1.006 137 V CB -1.019 30.787 31.823 -0.029 0.000 0.641 137 V HN 0.425 nan 8.190 nan 0.000 0.446 138 A N -0.425 122.364 122.820 -0.051 0.000 1.968 138 A HA -0.205 4.115 4.320 0.001 0.000 0.217 138 A C 2.147 179.743 177.584 0.020 0.000 1.169 138 A CA 1.723 53.765 52.037 0.008 0.000 0.638 138 A CB -0.883 18.207 19.000 0.149 0.000 0.812 138 A HN 0.616 nan 8.150 nan 0.000 0.446 139 N N 0.113 118.818 118.700 0.008 0.000 2.094 139 N HA -0.207 4.533 4.740 0.001 0.000 0.191 139 N C 1.918 177.435 175.510 0.011 0.000 1.023 139 N CA 1.377 54.440 53.050 0.022 0.000 0.857 139 N CB -0.137 38.360 38.487 0.016 0.000 1.013 139 N HN 0.465 nan 8.380 nan 0.000 0.426 140 A N 1.115 123.911 122.820 -0.039 0.000 1.929 140 A HA -0.058 4.263 4.320 0.001 0.000 0.216 140 A C 1.667 179.173 177.584 -0.130 0.000 1.176 140 A CA 0.788 52.798 52.037 -0.044 0.000 0.628 140 A CB -0.329 18.654 19.000 -0.030 0.000 0.816 140 A HN 0.379 nan 8.150 nan 0.000 0.444 141 L N -3.940 117.081 121.223 -0.338 0.000 2.928 141 L HA 0.728 5.069 4.340 0.001 0.000 0.236 141 L C 0.977 177.834 176.870 -0.022 0.000 1.290 141 L CA 0.711 55.332 54.840 -0.365 0.000 1.099 141 L CB 0.065 41.591 42.059 -0.887 0.000 1.437 141 L HN 0.079 nan 8.230 nan 0.000 0.493 142 A N -1.944 120.965 122.820 0.147 0.000 2.358 142 A HA 0.061 4.381 4.320 0.001 0.000 0.223 142 A C 1.961 179.687 177.584 0.238 0.000 1.218 142 A CA 0.322 52.485 52.037 0.210 0.000 0.942 142 A CB -0.744 18.288 19.000 0.053 0.000 1.005 142 A HN 0.655 nan 8.150 nan 0.000 0.514 143 H N 0.405 119.545 119.070 0.117 0.000 2.278 143 H HA -0.234 4.322 4.556 0.000 0.000 0.287 143 H C 0.931 176.321 175.328 0.102 0.000 1.107 143 H CA 2.032 58.132 56.048 0.086 0.000 1.192 143 H CB 0.090 29.888 29.762 0.060 0.000 1.346 143 H HN 0.325 nan 8.280 nan 0.000 0.478 144 K N 0.312 120.757 120.400 0.075 0.000 3.095 144 K HA 0.133 4.453 4.320 0.001 0.000 0.220 144 K C -1.315 175.253 176.600 -0.053 0.000 1.216 144 K CA -0.301 55.919 56.287 -0.111 0.000 1.167 144 K CB -0.100 32.331 32.500 -0.115 0.000 1.199 144 K HN 0.222 nan 8.250 nan 0.000 0.458 145 Y N 0.629 120.879 120.300 -0.082 0.000 2.326 145 Y HA 0.156 4.707 4.550 0.001 0.000 0.333 145 Y C 0.775 176.794 175.900 0.199 0.000 1.240 145 Y CA 0.744 58.868 58.100 0.039 0.000 1.365 145 Y CB 0.643 39.160 38.460 0.095 0.000 1.289 145 Y HN 0.420 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.108 119.070 0.063 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.078 56.048 0.049 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496