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 1azo_1_A DATA FIRST_RESID 4 DATA SEQUENCE PRPLLSPPET EEQLLAQAQQ LSGYTLGELA ALVGLVTPEN LKRDKGWIGV DATA SEQUENCE LLEIWLGAXX XXXPEQDFAA LGVELKTIPV DSLGRPLETT FVCVAPLTGN DATA SEQUENCE SGVTWETSHV RHKLKRVLWI PVEGEASIPL AQRRVGSPLL WSPNEEEDRQ DATA SEQUENCE LREDWEELXD XIVLGQVERI TARHGEYLQI RPXXXXXXXL TEAIGARGER DATA SEQUENCE ILTLPRGFYL KKNFTSALLA RHFLIQ 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.508 177.300 0.346 0.000 1.155 4 P CA 0.000 63.197 63.100 0.161 0.000 0.800 4 P CB 0.000 31.718 31.700 0.031 0.000 0.726 5 R N 0.935 121.617 120.500 0.304 0.000 2.621 5 R HA 0.662 5.003 4.340 0.001 0.000 0.292 5 R C -2.537 173.745 176.300 -0.029 0.000 0.969 5 R CA -1.594 54.550 56.100 0.073 0.000 0.887 5 R CB 1.936 32.242 30.300 0.010 0.000 1.180 5 R HN 0.243 nan 8.270 nan 0.000 0.450 6 P HA 0.034 nan 4.420 nan 0.000 0.269 6 P C -0.482 176.718 177.300 -0.168 0.000 1.215 6 P CA -0.071 62.749 63.100 -0.466 0.000 0.780 6 P CB 0.655 31.850 31.700 -0.842 0.000 0.898 7 L N 2.874 124.059 121.223 -0.064 0.000 2.410 7 L HA 0.088 4.429 4.340 0.001 0.000 0.273 7 L C 2.042 178.872 176.870 -0.067 0.000 1.152 7 L CA -0.329 54.492 54.840 -0.033 0.000 0.855 7 L CB 0.120 42.183 42.059 0.006 0.000 1.129 7 L HN 0.358 nan 8.230 nan 0.000 0.463 8 L N 1.740 122.930 121.223 -0.055 0.000 2.240 8 L HA 0.005 4.345 4.340 0.001 0.000 0.211 8 L C 0.860 177.706 176.870 -0.039 0.000 1.106 8 L CA 0.769 55.574 54.840 -0.058 0.000 0.793 8 L CB 0.039 42.069 42.059 -0.049 0.000 0.927 8 L HN 0.779 nan 8.230 nan 0.000 0.446 9 S N -1.623 114.065 115.700 -0.021 0.000 2.570 9 S HA 0.556 5.027 4.470 0.001 0.000 0.286 9 S C -2.724 171.880 174.600 0.006 0.000 1.099 9 S CA -1.711 56.485 58.200 -0.006 0.000 0.913 9 S CB 1.664 64.867 63.200 0.004 0.000 1.085 9 S HN -0.203 nan 8.310 nan 0.000 0.480 10 P HA 0.212 nan 4.420 nan 0.000 0.264 10 P C -2.451 174.865 177.300 0.026 0.000 1.193 10 P CA -0.717 62.394 63.100 0.019 0.000 0.763 10 P CB -0.458 31.259 31.700 0.028 0.000 0.810 11 P HA 0.050 nan 4.420 nan 0.000 0.268 11 P C -0.049 177.258 177.300 0.012 0.000 1.205 11 P CA 0.363 63.473 63.100 0.016 0.000 0.771 11 P CB 0.905 32.611 31.700 0.012 0.000 0.858 12 E N 0.060 120.269 120.200 0.014 0.000 2.498 12 E HA 0.081 4.431 4.350 0.001 0.000 0.203 12 E C 0.304 176.892 176.600 -0.021 0.000 1.013 12 E CA 0.165 56.564 56.400 -0.002 0.000 0.927 12 E CB 0.455 30.171 29.700 0.028 0.000 1.012 12 E HN 0.574 nan 8.360 nan 0.000 0.482 13 T N -3.175 111.372 114.554 -0.012 0.000 2.903 13 T HA 0.279 4.630 4.350 0.001 0.000 0.299 13 T C 0.574 175.266 174.700 -0.014 0.000 1.093 13 T CA -0.812 61.278 62.100 -0.017 0.000 1.002 13 T CB 2.111 70.974 68.868 -0.007 0.000 1.127 13 T HN -0.181 nan 8.240 nan 0.000 0.488 14 E N 0.450 120.639 120.200 -0.019 0.000 2.204 14 E HA -0.123 4.227 4.350 0.001 0.000 0.194 14 E C 1.512 178.111 176.600 -0.002 0.000 0.989 14 E CA 1.035 57.426 56.400 -0.015 0.000 0.824 14 E CB 0.072 29.760 29.700 -0.020 0.000 0.756 14 E HN 0.753 nan 8.360 nan 0.000 0.477 15 E N 0.866 121.066 120.200 -0.000 0.000 2.058 15 E HA -0.240 4.110 4.350 0.001 0.000 0.194 15 E C 2.002 178.610 176.600 0.013 0.000 0.997 15 E CA 1.278 57.683 56.400 0.008 0.000 0.801 15 E CB -0.039 29.665 29.700 0.007 0.000 0.746 15 E HN 0.192 nan 8.360 nan 0.000 0.450 16 Q N 0.080 119.887 119.800 0.012 0.000 2.079 16 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 16 Q C 2.177 178.190 176.000 0.021 0.000 0.974 16 Q CA 0.957 56.771 55.803 0.019 0.000 0.840 16 Q CB -0.075 28.674 28.738 0.018 0.000 0.898 16 Q HN 0.280 nan 8.270 nan 0.000 0.430 17 L N 0.535 121.766 121.223 0.013 0.000 2.012 17 L HA -0.171 4.170 4.340 0.001 0.000 0.210 17 L C 2.142 179.022 176.870 0.017 0.000 1.073 17 L CA 1.593 56.441 54.840 0.013 0.000 0.748 17 L CB -0.735 41.322 42.059 -0.002 0.000 0.891 17 L HN 0.401 nan 8.230 nan 0.000 0.431 18 L N -0.114 121.118 121.223 0.016 0.000 2.027 18 L HA -0.036 4.305 4.340 0.001 0.000 0.206 18 L C 2.534 179.422 176.870 0.030 0.000 1.074 18 L CA 2.036 56.890 54.840 0.023 0.000 0.745 18 L CB -1.131 40.944 42.059 0.026 0.000 0.898 18 L HN 0.304 nan 8.230 nan 0.000 0.433 19 A N -0.922 121.916 122.820 0.030 0.000 1.908 19 A HA -0.311 4.010 4.320 0.001 0.000 0.218 19 A C 2.279 179.887 177.584 0.040 0.000 1.181 19 A CA 1.965 54.023 52.037 0.035 0.000 0.627 19 A CB -0.769 18.251 19.000 0.033 0.000 0.818 19 A HN 0.599 nan 8.150 nan 0.000 0.445 20 Q N -0.204 119.623 119.800 0.043 0.000 2.050 20 Q HA -0.019 4.322 4.340 0.001 0.000 0.202 20 Q C 2.056 178.081 176.000 0.042 0.000 0.980 20 Q CA 2.235 58.073 55.803 0.059 0.000 0.840 20 Q CB -0.639 28.144 28.738 0.075 0.000 0.898 20 Q HN 0.547 nan 8.270 nan 0.000 0.424 21 A N 0.261 123.099 122.820 0.029 0.000 1.908 21 A HA -0.275 4.045 4.320 0.001 0.000 0.218 21 A C 2.023 179.608 177.584 0.001 0.000 1.181 21 A CA 1.815 53.857 52.037 0.008 0.000 0.627 21 A CB -0.688 18.318 19.000 0.010 0.000 0.818 21 A HN 0.602 nan 8.150 nan 0.000 0.445 22 Q N -0.822 118.991 119.800 0.022 0.000 2.226 22 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 22 Q C 1.973 177.992 176.000 0.033 0.000 0.975 22 Q CA 1.195 57.018 55.803 0.033 0.000 0.866 22 Q CB -0.117 28.648 28.738 0.045 0.000 0.915 22 Q HN 0.648 nan 8.270 nan 0.000 0.440 23 Q N 0.119 119.931 119.800 0.019 0.000 2.291 23 Q HA -0.057 4.283 4.340 0.001 0.000 0.205 23 Q C 1.876 177.862 176.000 -0.023 0.000 0.970 23 Q CA 0.850 56.665 55.803 0.020 0.000 0.876 23 Q CB 0.059 28.805 28.738 0.013 0.000 0.935 23 Q HN 0.477 nan 8.270 nan 0.000 0.455 24 L N 0.377 121.542 121.223 -0.098 0.000 2.418 24 L HA 0.058 4.399 4.340 0.001 0.000 0.218 24 L C 0.699 177.596 176.870 0.046 0.000 1.125 24 L CA -0.107 54.628 54.840 -0.174 0.000 0.835 24 L CB -0.148 41.735 42.059 -0.294 0.000 0.953 24 L HN -0.111 nan 8.230 nan 0.000 0.454 25 S N 0.660 116.397 115.700 0.063 0.000 2.537 25 S HA 0.328 4.799 4.470 0.001 0.000 0.286 25 S C 1.247 175.885 174.600 0.063 0.000 1.299 25 S CA 0.538 58.777 58.200 0.066 0.000 1.067 25 S CB 0.994 64.229 63.200 0.058 0.000 0.864 25 S HN 0.577 nan 8.310 nan 0.000 0.494 26 G N 1.820 110.634 108.800 0.022 0.000 2.258 26 G HA2 -0.246 3.715 3.960 0.001 0.000 0.233 26 G HA3 -0.246 3.715 3.960 0.001 0.000 0.233 26 G C -0.109 174.713 174.900 -0.130 0.000 1.006 26 G CA -0.349 44.709 45.100 -0.069 0.000 0.620 26 G HN 0.622 nan 8.290 nan 0.000 0.511 27 Y N 2.252 122.517 120.300 -0.059 0.000 2.300 27 Y HA 0.516 5.066 4.550 0.001 0.000 0.328 27 Y C 1.501 177.376 175.900 -0.042 0.000 1.270 27 Y CA 0.515 58.576 58.100 -0.065 0.000 1.352 27 Y CB 1.067 39.445 38.460 -0.136 0.000 1.286 27 Y HN 0.283 nan 8.280 nan 0.000 0.536 28 T N -1.121 113.531 114.554 0.163 0.000 2.902 28 T HA 0.320 4.670 4.350 0.001 0.000 0.280 28 T C 1.009 175.788 174.700 0.133 0.000 0.992 28 T CA -0.791 61.379 62.100 0.116 0.000 1.015 28 T CB 0.730 69.655 68.868 0.095 0.000 1.044 28 T HN 0.650 nan 8.240 nan 0.000 0.520 29 L N 1.050 122.359 121.223 0.144 0.000 2.083 29 L HA 0.078 4.419 4.340 0.001 0.000 0.209 29 L C 2.966 179.993 176.870 0.261 0.000 1.083 29 L CA 1.524 56.493 54.840 0.214 0.000 0.752 29 L CB -1.081 41.160 42.059 0.304 0.000 0.899 29 L HN 1.000 nan 8.230 nan 0.000 0.433 30 G N -0.288 108.629 108.800 0.195 0.000 2.418 30 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 30 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 30 G C 1.442 176.451 174.900 0.182 0.000 1.158 30 G CA 0.524 45.730 45.100 0.178 0.000 0.771 30 G HN 0.378 nan 8.290 nan 0.000 0.545 31 E N -0.098 120.205 120.200 0.171 0.000 2.077 31 E HA -0.012 4.339 4.350 0.001 0.000 0.193 31 E C 2.577 179.282 176.600 0.174 0.000 0.989 31 E CA 0.550 57.063 56.400 0.188 0.000 0.800 31 E CB -0.165 29.694 29.700 0.265 0.000 0.746 31 E HN 0.372 nan 8.360 nan 0.000 0.452 32 L N 0.285 121.581 121.223 0.122 0.000 2.093 32 L HA -0.139 4.201 4.340 0.001 0.000 0.208 32 L C 2.514 179.615 176.870 0.385 0.000 1.085 32 L CA 0.875 55.776 54.840 0.102 0.000 0.755 32 L CB -0.398 41.541 42.059 -0.201 0.000 0.904 32 L HN 0.162 nan 8.230 nan 0.000 0.435 33 A N 0.053 123.059 122.820 0.310 0.000 1.898 33 A HA -0.118 4.203 4.320 0.001 0.000 0.216 33 A C 2.529 180.262 177.584 0.249 0.000 1.181 33 A CA 1.575 53.807 52.037 0.327 0.000 0.620 33 A CB -0.616 18.677 19.000 0.488 0.000 0.819 33 A HN 0.379 nan 8.150 nan 0.000 0.442 34 A N -0.297 122.653 122.820 0.217 0.000 1.933 34 A HA -0.010 4.310 4.320 0.001 0.000 0.218 34 A C 2.079 179.749 177.584 0.143 0.000 1.175 34 A CA 1.365 53.497 52.037 0.158 0.000 0.628 34 A CB -0.583 18.500 19.000 0.138 0.000 0.814 34 A HN 0.460 nan 8.150 nan 0.000 0.444 35 L N -0.109 121.232 121.223 0.198 0.000 2.353 35 L HA -0.100 4.241 4.340 0.001 0.000 0.220 35 L C 1.524 178.421 176.870 0.044 0.000 1.133 35 L CA 1.118 56.067 54.840 0.182 0.000 0.798 35 L CB -0.073 42.209 42.059 0.372 0.000 0.922 35 L HN 0.460 nan 8.230 nan 0.000 0.445 36 V N -4.162 115.765 119.914 0.022 0.000 3.006 36 V HA 0.503 4.623 4.120 0.001 0.000 0.357 36 V C 1.024 177.090 176.094 -0.048 0.000 1.377 36 V CA 0.015 62.235 62.300 -0.134 0.000 1.198 36 V CB -0.286 31.355 31.823 -0.304 0.000 1.216 36 V HN 0.341 nan 8.190 nan 0.000 0.520 37 G N 1.187 109.994 108.800 0.011 0.000 2.305 37 G HA2 -0.237 3.724 3.960 0.001 0.000 0.287 37 G HA3 -0.237 3.724 3.960 0.001 0.000 0.287 37 G C -0.238 174.697 174.900 0.057 0.000 1.036 37 G CA 0.930 46.047 45.100 0.029 0.000 0.887 37 G HN 0.623 nan 8.290 nan 0.000 0.505 38 L N -0.229 121.058 121.223 0.106 0.000 2.365 38 L HA 0.542 4.883 4.340 0.001 0.000 0.273 38 L C 0.550 177.558 176.870 0.231 0.000 1.000 38 L CA -1.169 53.774 54.840 0.172 0.000 0.819 38 L CB 2.125 44.303 42.059 0.197 0.000 1.284 38 L HN -0.046 nan 8.230 nan 0.000 0.418 39 V N 1.582 121.625 119.914 0.214 0.000 2.607 39 V HA 0.245 4.366 4.120 0.001 0.000 0.289 39 V C 0.392 176.578 176.094 0.153 0.000 1.053 39 V CA -0.369 62.020 62.300 0.149 0.000 0.996 39 V CB 1.502 33.368 31.823 0.072 0.000 0.995 39 V HN 0.739 nan 8.190 nan 0.000 0.476 40 T N 6.812 121.374 114.554 0.013 0.000 2.743 40 T HA 0.361 4.711 4.350 0.001 0.000 0.293 40 T C -2.033 172.405 174.700 -0.436 0.000 0.945 40 T CA -0.686 61.222 62.100 -0.320 0.000 1.030 40 T CB 1.135 69.908 68.868 -0.158 0.000 0.912 40 T HN 0.610 nan 8.240 nan 0.000 0.483 41 P HA 0.258 nan 4.420 nan 0.000 0.273 41 P C 0.724 177.828 177.300 -0.325 0.000 1.250 41 P CA -0.395 62.433 63.100 -0.454 0.000 0.793 41 P CB 1.041 32.427 31.700 -0.523 0.000 1.011 42 E N 0.040 120.122 120.200 -0.197 0.000 2.208 42 E HA -0.066 4.285 4.350 0.001 0.000 0.193 42 E C 0.392 176.919 176.600 -0.121 0.000 0.988 42 E CA 1.162 57.483 56.400 -0.132 0.000 0.828 42 E CB -0.235 29.414 29.700 -0.086 0.000 0.763 42 E HN 0.659 nan 8.360 nan 0.000 0.478 43 N N -2.316 116.304 118.700 -0.134 0.000 3.116 43 N HA 0.149 4.889 4.740 0.001 0.000 0.244 43 N C -0.433 175.023 175.510 -0.089 0.000 1.485 43 N CA -0.592 52.404 53.050 -0.090 0.000 0.884 43 N CB 0.369 38.827 38.487 -0.048 0.000 1.415 43 N HN -0.206 nan 8.380 nan 0.000 0.524 44 L N 0.176 121.382 121.223 -0.028 0.000 2.653 44 L HA 0.270 4.610 4.340 0.001 0.000 0.232 44 L C 1.296 178.178 176.870 0.020 0.000 1.169 44 L CA -0.002 54.848 54.840 0.017 0.000 0.951 44 L CB -0.446 41.662 42.059 0.081 0.000 1.181 44 L HN 0.577 nan 8.230 nan 0.000 0.460 45 K N 0.601 121.000 120.400 -0.001 0.000 2.057 45 K HA -0.149 4.172 4.320 0.001 0.000 0.207 45 K C 2.085 178.688 176.600 0.004 0.000 1.049 45 K CA 1.411 57.699 56.287 0.002 0.000 0.931 45 K CB 0.002 32.498 32.500 -0.008 0.000 0.714 45 K HN 0.395 nan 8.250 nan 0.000 0.440 46 R N 0.886 121.384 120.500 -0.003 0.000 2.057 46 R HA -0.001 4.339 4.340 0.001 0.000 0.224 46 R C 0.082 176.399 176.300 0.027 0.000 1.136 46 R CA 1.046 57.149 56.100 0.004 0.000 0.968 46 R CB -0.195 30.100 30.300 -0.009 0.000 0.863 46 R HN 0.146 nan 8.270 nan 0.000 0.433 47 D N 0.986 121.413 120.400 0.044 0.000 2.485 47 D HA 0.144 4.785 4.640 0.001 0.000 0.229 47 D C -0.014 176.360 176.300 0.124 0.000 1.101 47 D CA -0.168 53.895 54.000 0.106 0.000 0.906 47 D CB 1.599 42.514 40.800 0.192 0.000 1.019 47 D HN -0.062 nan 8.370 nan 0.000 0.516 48 K N 0.911 121.359 120.400 0.080 0.000 2.097 48 K HA -0.019 4.302 4.320 0.001 0.000 0.206 48 K C 1.558 178.225 176.600 0.111 0.000 1.049 48 K CA 0.772 57.102 56.287 0.072 0.000 0.933 48 K CB 0.226 32.731 32.500 0.009 0.000 0.717 48 K HN 0.367 nan 8.250 nan 0.000 0.442 49 G N -0.576 108.291 108.800 0.112 0.000 4.198 49 G HA2 0.040 4.001 3.960 0.001 0.000 0.282 49 G HA3 0.040 4.001 3.960 0.001 0.000 0.282 49 G C -0.102 174.894 174.900 0.161 0.000 1.262 49 G CA -0.569 44.601 45.100 0.117 0.000 1.473 49 G HN 0.310 nan 8.290 nan 0.000 0.624 50 W N 1.249 122.573 121.300 0.040 0.000 2.580 50 W HA 0.187 4.847 4.660 0.001 0.000 0.287 50 W C 1.883 178.436 176.519 0.057 0.000 1.175 50 W CA 0.663 58.035 57.345 0.045 0.000 1.409 50 W CB 0.090 29.574 29.460 0.041 0.000 1.101 50 W HN 0.203 nan 8.180 nan 0.000 0.558 51 I N 1.129 121.815 120.570 0.193 0.000 2.264 51 I HA -0.230 3.940 4.170 0.001 0.000 0.248 51 I C 2.459 178.497 176.117 -0.131 0.000 1.111 51 I CA 1.648 62.941 61.300 -0.013 0.000 1.382 51 I CB -1.256 36.851 38.000 0.180 0.000 1.060 51 I HN 0.234 nan 8.210 nan 0.000 0.418 52 G N 0.576 109.349 108.800 -0.045 0.000 2.402 52 G HA2 -0.150 3.811 3.960 0.001 0.000 0.216 52 G HA3 -0.150 3.811 3.960 0.001 0.000 0.216 52 G C 1.723 176.564 174.900 -0.098 0.000 1.162 52 G CA 0.639 45.716 45.100 -0.038 0.000 0.777 52 G HN 0.228 nan 8.290 nan 0.000 0.539 53 V N 0.866 120.685 119.914 -0.158 0.000 2.287 53 V HA -0.162 3.958 4.120 0.001 0.000 0.248 53 V C 2.688 178.639 176.094 -0.239 0.000 1.053 53 V CA 1.770 63.962 62.300 -0.181 0.000 1.027 53 V CB -0.496 31.206 31.823 -0.201 0.000 0.646 53 V HN 0.380 nan 8.190 nan 0.000 0.447 54 L N -0.393 120.573 121.223 -0.428 0.000 1.994 54 L HA -0.131 4.209 4.340 0.001 0.000 0.208 54 L C 2.207 179.060 176.870 -0.027 0.000 1.071 54 L CA 1.933 56.570 54.840 -0.338 0.000 0.745 54 L CB -0.493 41.158 42.059 -0.680 0.000 0.892 54 L HN 0.181 nan 8.230 nan 0.000 0.431 55 L N -0.741 120.452 121.223 -0.050 0.000 2.141 55 L HA -0.188 4.152 4.340 0.001 0.000 0.209 55 L C 2.531 179.441 176.870 0.067 0.000 1.094 55 L CA 1.353 56.221 54.840 0.046 0.000 0.763 55 L CB -0.535 41.520 42.059 -0.007 0.000 0.908 55 L HN 0.426 nan 8.230 nan 0.000 0.437 56 E N 0.335 120.535 120.200 -0.001 0.000 2.106 56 E HA -0.195 4.155 4.350 0.001 0.000 0.192 56 E C 2.283 178.875 176.600 -0.013 0.000 0.984 56 E CA 0.946 57.341 56.400 -0.008 0.000 0.806 56 E CB 0.037 29.719 29.700 -0.031 0.000 0.750 56 E HN 0.442 nan 8.360 nan 0.000 0.458 57 I N -0.397 120.145 120.570 -0.047 0.000 2.163 57 I HA -0.278 3.893 4.170 0.001 0.000 0.243 57 I C 1.944 177.971 176.117 -0.150 0.000 1.085 57 I CA 1.253 62.477 61.300 -0.127 0.000 1.347 57 I CB -0.310 37.567 38.000 -0.207 0.000 1.044 57 I HN 0.270 nan 8.210 nan 0.000 0.408 58 W N 0.702 121.949 121.300 -0.089 0.000 2.338 58 W HA -0.138 4.523 4.660 0.001 0.000 0.304 58 W C 1.785 178.267 176.519 -0.061 0.000 1.212 58 W CA 0.780 58.077 57.345 -0.079 0.000 1.264 58 W CB -0.268 29.137 29.460 -0.092 0.000 1.142 58 W HN 0.043 nan 8.180 nan 0.000 0.512 59 L N 0.636 121.956 121.223 0.162 0.000 2.715 59 L HA 0.304 4.645 4.340 0.001 0.000 0.238 59 L C 1.805 178.694 176.870 0.031 0.000 1.212 59 L CA 0.461 55.353 54.840 0.087 0.000 1.017 59 L CB -1.074 41.020 42.059 0.058 0.000 1.269 59 L HN 0.267 nan 8.230 nan 0.000 0.452 60 G N 0.054 108.855 108.800 0.003 0.000 2.196 60 G HA2 -0.372 3.589 3.960 0.001 0.000 0.268 60 G HA3 -0.372 3.589 3.960 0.001 0.000 0.268 60 G C 0.658 175.546 174.900 -0.021 0.000 0.975 60 G CA 0.395 45.482 45.100 -0.023 0.000 0.648 60 G HN 0.591 nan 8.290 nan 0.000 0.538 68 E N 1.043 121.283 120.200 0.067 0.000 3.279 68 E HA -0.008 4.343 4.350 0.001 0.000 0.132 68 E C 0.954 177.659 176.600 0.175 0.000 0.907 68 E CA -0.136 56.391 56.400 0.212 0.000 1.491 68 E CB -0.071 29.768 29.700 0.231 0.000 1.021 68 E HN 0.320 nan 8.360 nan 0.000 0.390 69 Q N 1.987 121.854 119.800 0.111 0.000 1.549 69 Q HA -0.237 4.104 4.340 0.001 0.000 0.504 69 Q C 0.366 176.413 176.000 0.078 0.000 1.004 69 Q CA 2.352 58.200 55.803 0.074 0.000 0.880 69 Q CB -0.761 28.008 28.738 0.052 0.000 0.946 69 Q HN 0.181 nan 8.270 nan 0.000 0.377 70 D N -0.270 120.180 120.400 0.083 0.000 2.355 70 D HA 0.079 4.720 4.640 0.001 0.000 0.218 70 D C 1.359 177.697 176.300 0.063 0.000 1.004 70 D CA 0.157 54.190 54.000 0.055 0.000 0.880 70 D CB -0.164 40.664 40.800 0.047 0.000 0.911 70 D HN 0.302 nan 8.370 nan 0.000 0.528 71 F N 1.505 121.449 119.950 -0.009 0.000 2.206 71 F HA 0.004 4.532 4.527 0.001 0.000 0.298 71 F C 2.162 177.955 175.800 -0.011 0.000 1.090 71 F CA 0.973 58.967 58.000 -0.010 0.000 1.323 71 F CB -0.182 38.812 39.000 -0.010 0.000 1.028 71 F HN -0.035 nan 8.300 nan 0.000 0.492 72 A N 1.037 123.846 122.820 -0.018 0.000 1.940 72 A HA 0.083 4.403 4.320 0.001 0.000 0.219 72 A C 1.820 179.301 177.584 -0.172 0.000 1.176 72 A CA 1.459 53.438 52.037 -0.097 0.000 0.631 72 A CB -1.630 17.377 19.000 0.011 0.000 0.814 72 A HN 1.260 nan 8.150 nan 0.000 0.446 73 A N -2.459 120.288 122.820 -0.122 0.000 2.640 73 A HA -0.167 4.153 4.320 0.001 0.000 0.300 73 A C 0.994 178.520 177.584 -0.097 0.000 1.499 73 A CA 1.065 53.037 52.037 -0.109 0.000 0.759 73 A CB -1.931 16.976 19.000 -0.155 0.000 1.048 73 A HN 0.782 nan 8.150 nan 0.000 0.450 74 L N -0.448 120.730 121.223 -0.075 0.000 2.156 74 L HA 0.251 4.591 4.340 0.001 0.000 0.208 74 L C 2.175 178.997 176.870 -0.081 0.000 1.095 74 L CA 2.502 57.298 54.840 -0.073 0.000 0.770 74 L CB -0.844 41.181 42.059 -0.057 0.000 0.914 74 L HN 1.812 nan 8.230 nan 0.000 0.439 75 G N -0.661 108.093 108.800 -0.077 0.000 2.221 75 G HA2 -0.220 3.741 3.960 0.001 0.000 0.265 75 G HA3 -0.220 3.741 3.960 0.001 0.000 0.265 75 G C 0.088 174.908 174.900 -0.134 0.000 1.041 75 G CA 0.325 45.365 45.100 -0.101 0.000 0.807 75 G HN 0.205 nan 8.290 nan 0.000 0.502 76 V N 0.517 120.365 119.914 -0.110 0.000 2.398 76 V HA 0.482 4.603 4.120 0.001 0.000 0.286 76 V C 0.229 176.242 176.094 -0.135 0.000 1.026 76 V CA -1.006 61.219 62.300 -0.125 0.000 0.868 76 V CB 1.856 33.621 31.823 -0.097 0.000 0.982 76 V HN 0.303 nan 8.190 nan 0.000 0.443 77 E N 3.818 123.908 120.200 -0.184 0.000 2.227 77 E HA 0.338 4.689 4.350 0.001 0.000 0.282 77 E C -0.843 175.619 176.600 -0.230 0.000 1.015 77 E CA -0.426 55.857 56.400 -0.195 0.000 0.823 77 E CB 2.096 31.652 29.700 -0.239 0.000 1.081 77 E HN 0.479 nan 8.360 nan 0.000 0.396 78 L N 3.597 124.723 121.223 -0.162 0.000 2.292 78 L HA 0.330 4.670 4.340 0.001 0.000 0.284 78 L C -0.646 176.137 176.870 -0.146 0.000 1.065 78 L CA -0.106 54.646 54.840 -0.146 0.000 0.806 78 L CB 0.368 42.384 42.059 -0.071 0.000 1.175 78 L HN 0.331 nan 8.230 nan 0.000 0.431 79 K N 3.872 124.173 120.400 -0.165 0.000 2.601 79 K HA 0.304 4.625 4.320 0.001 0.000 0.249 79 K C -0.635 176.045 176.600 0.133 0.000 0.966 79 K CA -0.591 55.672 56.287 -0.040 0.000 0.827 79 K CB 2.200 34.588 32.500 -0.186 0.000 1.178 79 K HN 0.676 nan 8.250 nan 0.000 0.437 80 T N 0.005 114.645 114.554 0.143 0.000 2.913 80 T HA 0.592 4.943 4.350 0.001 0.000 0.287 80 T C 0.456 175.272 174.700 0.193 0.000 1.008 80 T CA -0.611 61.579 62.100 0.150 0.000 1.067 80 T CB 0.880 69.817 68.868 0.114 0.000 0.996 80 T HN 0.417 nan 8.240 nan 0.000 0.513 81 I N 3.301 123.964 120.570 0.155 0.000 2.476 81 I HA 0.300 4.470 4.170 0.001 0.000 0.281 81 I C -2.439 173.728 176.117 0.082 0.000 1.040 81 I CA -2.775 58.596 61.300 0.118 0.000 1.094 81 I CB 2.418 40.446 38.000 0.048 0.000 1.219 81 I HN 0.441 nan 8.210 nan 0.000 0.450 82 P HA 0.090 nan 4.420 nan 0.000 0.267 82 P C -0.546 176.785 177.300 0.052 0.000 1.209 82 P CA 0.097 63.242 63.100 0.074 0.000 0.763 82 P CB 1.021 32.770 31.700 0.082 0.000 0.816 83 V N 0.489 120.430 119.914 0.045 0.000 3.001 83 V HA 0.589 4.710 4.120 0.001 0.000 0.314 83 V C 0.034 176.147 176.094 0.032 0.000 1.099 83 V CA -1.192 61.129 62.300 0.034 0.000 0.989 83 V CB 1.829 33.674 31.823 0.036 0.000 1.040 83 V HN 0.463 nan 8.190 nan 0.000 0.434 84 D N 1.511 121.925 120.400 0.024 0.000 2.440 84 D HA 0.189 4.829 4.640 0.001 0.000 0.269 84 D C 1.483 177.792 176.300 0.015 0.000 1.249 84 D CA 0.237 54.248 54.000 0.018 0.000 1.055 84 D CB 0.363 41.170 40.800 0.012 0.000 1.104 84 D HN 0.857 nan 8.370 nan 0.000 0.561 85 S N -1.366 114.339 115.700 0.008 0.000 2.500 85 S HA -0.099 4.371 4.470 0.001 0.000 0.239 85 S C 1.512 176.107 174.600 -0.007 0.000 0.989 85 S CA 0.408 58.609 58.200 0.002 0.000 0.951 85 S CB -0.648 62.551 63.200 -0.002 0.000 0.759 85 S HN 0.495 nan 8.310 nan 0.000 0.523 86 L N 0.549 121.767 121.223 -0.008 0.000 2.728 86 L HA 0.397 4.738 4.340 0.001 0.000 0.238 86 L C 1.648 178.511 176.870 -0.012 0.000 1.143 86 L CA 0.237 55.063 54.840 -0.022 0.000 0.937 86 L CB -0.102 41.943 42.059 -0.024 0.000 1.225 86 L HN 0.545 nan 8.230 nan 0.000 0.507 87 G N 0.876 109.687 108.800 0.017 0.000 2.143 87 G HA2 -0.273 3.687 3.960 0.001 0.000 0.249 87 G HA3 -0.273 3.687 3.960 0.001 0.000 0.249 87 G C 0.269 175.204 174.900 0.058 0.000 0.981 87 G CA -0.184 44.951 45.100 0.058 0.000 0.665 87 G HN 0.381 nan 8.290 nan 0.000 0.528 88 R N 0.607 121.124 120.500 0.029 0.000 2.404 88 R HA 0.476 4.817 4.340 0.001 0.000 0.291 88 R C -2.562 173.744 176.300 0.010 0.000 1.025 88 R CA -2.006 54.105 56.100 0.017 0.000 0.991 88 R CB 0.895 31.201 30.300 0.011 0.000 1.053 88 R HN 0.059 nan 8.270 nan 0.000 0.479 89 P HA -0.051 nan 4.420 nan 0.000 0.265 89 P C 0.028 177.338 177.300 0.017 0.000 1.193 89 P CA 0.367 63.467 63.100 0.001 0.000 0.765 89 P CB 0.560 32.251 31.700 -0.015 0.000 0.823 90 L N 1.562 122.802 121.223 0.028 0.000 2.408 90 L HA 0.157 4.497 4.340 0.001 0.000 0.215 90 L C 1.298 178.189 176.870 0.035 0.000 1.081 90 L CA 0.797 55.655 54.840 0.030 0.000 0.840 90 L CB -0.077 42.003 42.059 0.034 0.000 1.002 90 L HN 0.508 nan 8.230 nan 0.000 0.468 91 E N -1.637 118.593 120.200 0.051 0.000 2.460 91 E HA 0.321 4.672 4.350 0.001 0.000 0.277 91 E C -0.802 175.853 176.600 0.092 0.000 1.010 91 E CA -0.819 55.617 56.400 0.060 0.000 0.838 91 E CB 0.909 30.649 29.700 0.067 0.000 1.448 91 E HN -0.082 nan 8.360 nan 0.000 0.462 92 T N -0.893 113.725 114.554 0.106 0.000 2.860 92 T HA 0.288 4.638 4.350 0.001 0.000 0.299 92 T C 0.051 174.934 174.700 0.304 0.000 1.045 92 T CA -0.360 61.848 62.100 0.181 0.000 1.071 92 T CB 0.857 69.817 68.868 0.154 0.000 0.985 92 T HN 0.389 nan 8.240 nan 0.000 0.537 93 T N 3.099 117.855 114.554 0.336 0.000 2.772 93 T HA 0.350 4.701 4.350 0.001 0.000 0.288 93 T C -0.442 174.457 174.700 0.332 0.000 0.994 93 T CA -0.487 61.816 62.100 0.339 0.000 0.951 93 T CB 0.055 69.075 68.868 0.254 0.000 0.933 93 T HN 0.582 nan 8.240 nan 0.000 0.447 94 F N 4.740 124.772 119.950 0.136 0.000 2.578 94 F HA 0.191 4.719 4.527 0.001 0.000 0.381 94 F C 0.793 176.512 175.800 -0.136 0.000 1.069 94 F CA 0.082 57.877 58.000 -0.341 0.000 1.231 94 F CB 0.428 39.280 39.000 -0.248 0.000 1.086 94 F HN 0.345 nan 8.300 nan 0.000 0.564 95 V N 4.745 124.047 119.914 -1.019 0.000 2.599 95 V HA 0.076 4.196 4.120 0.001 0.000 0.237 95 V C 0.581 176.038 176.094 -1.062 0.000 1.081 95 V CA 1.145 63.020 62.300 -0.709 0.000 1.107 95 V CB 0.091 31.739 31.823 -0.291 0.000 0.808 95 V HN 1.039 nan 8.190 nan 0.000 0.486 96 C N -2.873 115.733 119.300 -1.158 0.000 3.259 96 C HA 0.685 5.146 4.460 0.001 0.000 0.344 96 C C -0.480 174.506 174.990 -0.006 0.000 1.401 96 C CA -1.085 57.608 59.018 -0.542 0.000 1.219 96 C CB 0.729 28.394 27.740 -0.125 0.000 1.521 96 C HN 0.034 nan 8.230 nan 0.000 0.455 97 V N 1.782 121.906 119.914 0.351 0.000 2.843 97 V HA 0.458 4.579 4.120 0.001 0.000 0.305 97 V C 1.052 177.352 176.094 0.344 0.000 1.065 97 V CA 1.010 63.532 62.300 0.369 0.000 1.116 97 V CB 1.169 33.165 31.823 0.288 0.000 0.968 97 V HN 1.378 nan 8.190 nan 0.000 0.487 98 A N 7.491 130.441 122.820 0.217 0.000 2.276 98 A HA 0.654 4.975 4.320 0.001 0.000 0.300 98 A C -2.179 175.483 177.584 0.130 0.000 1.235 98 A CA -1.578 50.536 52.037 0.127 0.000 0.867 98 A CB 0.327 19.131 19.000 -0.326 0.000 1.137 98 A HN 0.669 nan 8.150 nan 0.000 0.527 99 P HA 0.140 nan 4.420 nan 0.000 0.274 99 P C 0.403 177.741 177.300 0.064 0.000 1.291 99 P CA 0.015 63.189 63.100 0.123 0.000 0.815 99 P CB 0.656 32.444 31.700 0.146 0.000 0.897 100 L N 2.069 123.313 121.223 0.035 0.000 2.418 100 L HA 0.054 4.395 4.340 0.001 0.000 0.218 100 L C 1.328 178.205 176.870 0.011 0.000 1.125 100 L CA 0.943 55.788 54.840 0.007 0.000 0.835 100 L CB -0.398 41.661 42.059 0.000 0.000 0.953 100 L HN 0.427 nan 8.230 nan 0.000 0.454 101 T N -3.430 111.138 114.554 0.024 0.000 2.906 101 T HA 0.676 5.027 4.350 0.001 0.000 0.295 101 T C 0.329 175.046 174.700 0.029 0.000 1.075 101 T CA -0.078 62.035 62.100 0.020 0.000 1.005 101 T CB 2.585 71.463 68.868 0.016 0.000 1.136 101 T HN 0.281 nan 8.240 nan 0.000 0.498 102 G N 2.405 111.219 108.800 0.024 0.000 2.601 102 G HA2 -0.204 3.757 3.960 0.001 0.000 0.261 102 G HA3 -0.204 3.757 3.960 0.001 0.000 0.261 102 G C 0.281 175.206 174.900 0.041 0.000 1.289 102 G CA 1.033 46.149 45.100 0.027 0.000 0.920 102 G HN 2.198 nan 8.290 nan 0.000 0.571 103 N N -1.447 117.278 118.700 0.042 0.000 2.693 103 N HA -0.184 4.557 4.740 0.001 0.000 0.249 103 N C 0.497 176.053 175.510 0.077 0.000 1.119 103 N CA 2.391 55.479 53.050 0.063 0.000 0.717 103 N CB -1.379 37.164 38.487 0.093 0.000 1.071 103 N HN 1.993 nan 8.380 nan 0.000 0.555 104 S N -1.690 114.043 115.700 0.055 0.000 2.528 104 S HA 0.577 5.047 4.470 0.001 0.000 0.277 104 S C 1.565 176.202 174.600 0.062 0.000 1.297 104 S CA 0.327 58.561 58.200 0.056 0.000 1.052 104 S CB 1.690 64.913 63.200 0.037 0.000 0.917 104 S HN 1.176 nan 8.310 nan 0.000 0.492 105 G N 1.105 109.953 108.800 0.080 0.000 2.253 105 G HA2 -0.234 3.727 3.960 0.001 0.000 0.209 105 G HA3 -0.234 3.727 3.960 0.001 0.000 0.209 105 G C 0.124 175.091 174.900 0.112 0.000 0.997 105 G CA -0.242 44.905 45.100 0.078 0.000 0.640 105 G HN 1.341 nan 8.290 nan 0.000 0.496 106 V N 2.904 122.910 119.914 0.154 0.000 2.788 106 V HA 0.534 4.654 4.120 0.001 0.000 0.307 106 V C 0.965 177.263 176.094 0.341 0.000 1.069 106 V CA 1.713 64.146 62.300 0.222 0.000 1.173 106 V CB 1.212 33.224 31.823 0.315 0.000 0.925 106 V HN 1.231 nan 8.190 nan 0.000 0.492 107 T N 3.453 118.148 114.554 0.236 0.000 2.864 107 T HA 0.278 4.629 4.350 0.001 0.000 0.289 107 T C 0.619 175.207 174.700 -0.187 0.000 1.082 107 T CA -0.125 62.119 62.100 0.239 0.000 1.009 107 T CB 1.143 70.088 68.868 0.127 0.000 1.234 107 T HN 0.867 nan 8.240 nan 0.000 0.526 108 W N 1.089 122.107 121.300 -0.470 0.000 2.318 108 W HA -0.210 4.451 4.660 0.001 0.000 0.313 108 W C 1.364 177.540 176.519 -0.571 0.000 1.221 108 W CA 2.062 58.864 57.345 -0.906 0.000 1.266 108 W CB -0.206 29.017 29.460 -0.394 0.000 1.150 108 W HN 0.874 nan 8.180 nan 0.000 0.496 109 E N -0.395 119.539 120.200 -0.444 0.000 2.118 109 E HA -0.231 4.120 4.350 0.001 0.000 0.195 109 E C 2.055 178.402 176.600 -0.421 0.000 0.992 109 E CA 2.862 58.993 56.400 -0.448 0.000 0.804 109 E CB -0.666 28.926 29.700 -0.180 0.000 0.741 109 E HN 0.306 nan 8.360 nan 0.000 0.458 110 T N -1.889 112.475 114.554 -0.316 0.000 3.122 110 T HA 0.148 4.498 4.350 0.001 0.000 0.250 110 T C 0.634 175.189 174.700 -0.242 0.000 1.067 110 T CA -0.064 61.901 62.100 -0.226 0.000 0.966 110 T CB -0.143 68.661 68.868 -0.108 0.000 1.002 110 T HN 0.077 nan 8.240 nan 0.000 0.542 111 S N 0.130 115.560 115.700 -0.450 0.000 2.576 111 S HA 0.160 4.631 4.470 0.001 0.000 0.276 111 S C 0.943 175.403 174.600 -0.233 0.000 1.339 111 S CA -0.595 57.376 58.200 -0.382 0.000 1.039 111 S CB 0.605 63.231 63.200 -0.956 0.000 0.902 111 S HN 0.476 nan 8.310 nan 0.000 0.516 112 H N 1.558 120.539 119.070 -0.149 0.000 2.423 112 H HA -0.035 4.522 4.556 0.001 0.000 0.297 112 H C 1.570 176.807 175.328 -0.152 0.000 1.075 112 H CA 1.337 57.328 56.048 -0.095 0.000 1.342 112 H CB 0.160 29.917 29.762 -0.009 0.000 1.395 112 H HN 0.534 nan 8.280 nan 0.000 0.530 113 V N 1.033 120.803 119.914 -0.240 0.000 2.295 113 V HA -0.250 3.871 4.120 0.001 0.000 0.246 113 V C 2.679 178.538 176.094 -0.392 0.000 1.049 113 V CA 2.008 64.103 62.300 -0.341 0.000 1.024 113 V CB -0.540 31.077 31.823 -0.343 0.000 0.648 113 V HN 0.389 nan 8.190 nan 0.000 0.447 114 R N -1.158 118.907 120.500 -0.724 0.000 2.092 114 R HA -0.189 4.152 4.340 0.001 0.000 0.231 114 R C 2.464 178.480 176.300 -0.473 0.000 1.119 114 R CA 1.583 57.162 56.100 -0.868 0.000 0.970 114 R CB -0.411 28.908 30.300 -1.636 0.000 0.864 114 R HN 0.688 nan 8.270 nan 0.000 0.440 115 H N 0.681 119.486 119.070 -0.442 0.000 2.326 115 H HA -0.059 4.497 4.556 0.001 0.000 0.301 115 H C 1.561 176.728 175.328 -0.269 0.000 1.081 115 H CA 1.439 57.310 56.048 -0.296 0.000 1.334 115 H CB 0.301 29.950 29.762 -0.189 0.000 1.385 115 H HN 0.070 nan 8.280 nan 0.000 0.504 116 K N 0.538 120.728 120.400 -0.350 0.000 2.097 116 K HA -0.066 4.254 4.320 0.001 0.000 0.206 116 K C 1.953 178.390 176.600 -0.271 0.000 1.049 116 K CA 0.736 56.807 56.287 -0.360 0.000 0.933 116 K CB 0.043 32.296 32.500 -0.412 0.000 0.717 116 K HN 0.350 nan 8.250 nan 0.000 0.442 117 L N 0.672 121.784 121.223 -0.185 0.000 2.653 117 L HA 0.061 4.401 4.340 0.001 0.000 0.231 117 L C 1.889 178.750 176.870 -0.015 0.000 1.153 117 L CA -0.100 54.752 54.840 0.020 0.000 0.933 117 L CB 0.057 42.233 42.059 0.195 0.000 1.175 117 L HN -0.019 nan 8.230 nan 0.000 0.473 118 K N 1.212 121.494 120.400 -0.197 0.000 2.057 118 K HA -0.081 4.240 4.320 0.001 0.000 0.206 118 K C 0.750 177.234 176.600 -0.193 0.000 1.050 118 K CA 1.096 57.245 56.287 -0.231 0.000 0.935 118 K CB 0.249 32.567 32.500 -0.303 0.000 0.715 118 K HN -0.013 nan 8.250 nan 0.000 0.439 119 R N -0.091 120.311 120.500 -0.163 0.000 2.510 119 R HA 0.385 4.726 4.340 0.001 0.000 0.294 119 R C -2.065 174.164 176.300 -0.118 0.000 1.056 119 R CA -0.546 55.486 56.100 -0.113 0.000 0.918 119 R CB 1.635 31.855 30.300 -0.135 0.000 1.187 119 R HN -0.047 nan 8.270 nan 0.000 0.437 120 V N 4.913 124.787 119.914 -0.066 0.000 2.656 120 V HA 0.500 4.620 4.120 0.001 0.000 0.307 120 V C -0.960 174.896 176.094 -0.397 0.000 1.051 120 V CA -1.004 61.079 62.300 -0.361 0.000 0.893 120 V CB 1.925 33.260 31.823 -0.814 0.000 0.999 120 V HN 0.632 nan 8.190 nan 0.000 0.426 121 L N 4.498 125.490 121.223 -0.384 0.000 2.272 121 L HA 0.530 4.870 4.340 0.001 0.000 0.284 121 L C -0.951 175.764 176.870 -0.258 0.000 1.045 121 L CA 0.002 54.710 54.840 -0.221 0.000 0.842 121 L CB 0.291 42.278 42.059 -0.120 0.000 1.224 121 L HN 0.652 nan 8.230 nan 0.000 0.430 122 W N 6.428 127.684 121.300 -0.073 0.000 2.335 122 W HA 0.474 5.135 4.660 0.001 0.000 0.306 122 W C -0.124 176.326 176.519 -0.115 0.000 1.216 122 W CA -0.525 56.747 57.345 -0.122 0.000 1.237 122 W CB 0.729 30.060 29.460 -0.214 0.000 1.243 122 W HN 0.302 nan 8.180 nan 0.000 0.493 123 I N 6.586 127.254 120.570 0.164 0.000 2.405 123 I HA 0.206 4.377 4.170 0.001 0.000 0.280 123 I C -2.130 174.034 176.117 0.078 0.000 1.027 123 I CA -2.255 59.090 61.300 0.076 0.000 1.161 123 I CB 1.245 39.270 38.000 0.042 0.000 1.300 123 I HN -0.001 nan 8.210 nan 0.000 0.463 124 P HA 0.232 nan 4.420 nan 0.000 0.275 124 P C -0.762 176.571 177.300 0.055 0.000 1.227 124 P CA -0.154 62.973 63.100 0.044 0.000 0.781 124 P CB 1.250 32.968 31.700 0.030 0.000 0.906 125 V N 2.292 122.243 119.914 0.063 0.000 2.808 125 V HA 0.210 4.331 4.120 0.001 0.000 0.308 125 V C 0.167 176.300 176.094 0.064 0.000 1.099 125 V CA -0.879 61.461 62.300 0.066 0.000 0.920 125 V CB 1.913 33.785 31.823 0.081 0.000 1.014 125 V HN 0.483 nan 8.190 nan 0.000 0.425 126 E N 1.940 122.175 120.200 0.058 0.000 2.442 126 E HA 0.312 4.663 4.350 0.001 0.000 0.262 126 E C 0.746 177.379 176.600 0.055 0.000 1.004 126 E CA 0.734 57.164 56.400 0.050 0.000 0.928 126 E CB 0.870 30.595 29.700 0.042 0.000 0.937 126 E HN 0.964 nan 8.360 nan 0.000 0.446 127 G N 2.905 111.734 108.800 0.048 0.000 4.000 127 G HA2 -0.021 3.940 3.960 0.001 0.000 0.260 127 G HA3 -0.021 3.940 3.960 0.001 0.000 0.260 127 G C -0.058 174.865 174.900 0.037 0.000 1.047 127 G CA -0.318 44.812 45.100 0.050 0.000 0.860 127 G HN 0.395 nan 8.290 nan 0.000 0.464 128 E N 0.895 121.113 120.200 0.029 0.000 2.415 128 E HA 0.315 4.665 4.350 0.001 0.000 0.263 128 E C 1.597 178.208 176.600 0.018 0.000 0.995 128 E CA 0.107 56.520 56.400 0.021 0.000 0.915 128 E CB 1.366 31.075 29.700 0.016 0.000 0.951 128 E HN 0.189 nan 8.360 nan 0.000 0.449 129 A N 3.246 126.075 122.820 0.015 0.000 1.997 129 A HA -0.264 4.057 4.320 0.001 0.000 0.221 129 A C 2.146 179.734 177.584 0.007 0.000 1.172 129 A CA 2.211 54.255 52.037 0.011 0.000 0.645 129 A CB -0.605 18.399 19.000 0.007 0.000 0.813 129 A HN 0.660 nan 8.150 nan 0.000 0.454 130 S N -0.832 114.872 115.700 0.007 0.000 2.507 130 S HA 0.100 4.570 4.470 0.001 0.000 0.235 130 S C 0.583 175.186 174.600 0.005 0.000 0.988 130 S CA 0.317 58.519 58.200 0.004 0.000 0.944 130 S CB -0.598 62.604 63.200 0.004 0.000 0.762 130 S HN 0.424 nan 8.310 nan 0.000 0.526 131 I N 2.745 123.321 120.570 0.009 0.000 2.321 131 I HA 0.388 4.558 4.170 0.001 0.000 0.291 131 I C -2.584 173.539 176.117 0.010 0.000 0.998 131 I CA -2.863 58.444 61.300 0.012 0.000 1.227 131 I CB 1.353 39.364 38.000 0.018 0.000 1.368 131 I HN -0.036 nan 8.210 nan 0.000 0.466 132 P HA -0.027 nan 4.420 nan 0.000 0.266 132 P C 0.687 177.988 177.300 0.002 0.000 1.195 132 P CA -0.307 62.791 63.100 -0.003 0.000 0.768 132 P CB 0.732 32.429 31.700 -0.005 0.000 0.838 133 L N 4.483 125.696 121.223 -0.016 0.000 2.010 133 L HA -0.291 4.050 4.340 0.001 0.000 0.219 133 L C 2.158 179.040 176.870 0.019 0.000 1.077 133 L CA 2.651 57.484 54.840 -0.012 0.000 0.773 133 L CB -1.567 40.439 42.059 -0.089 0.000 0.892 133 L HN 0.479 nan 8.230 nan 0.000 0.436 134 A N -1.852 120.967 122.820 -0.001 0.000 2.125 134 A HA -0.208 4.113 4.320 0.001 0.000 0.219 134 A C 2.057 179.678 177.584 0.061 0.000 1.156 134 A CA 1.643 53.703 52.037 0.040 0.000 0.671 134 A CB -0.452 18.560 19.000 0.019 0.000 0.794 134 A HN 0.723 nan 8.150 nan 0.000 0.459 135 Q N -0.875 118.951 119.800 0.043 0.000 2.319 135 Q HA 0.125 4.466 4.340 0.001 0.000 0.202 135 Q C -0.040 175.988 176.000 0.047 0.000 0.896 135 Q CA -0.266 55.563 55.803 0.043 0.000 0.942 135 Q CB 0.397 29.151 28.738 0.026 0.000 1.083 135 Q HN 0.517 nan 8.270 nan 0.000 0.510 136 R N 1.466 122.001 120.500 0.059 0.000 2.442 136 R HA 0.189 4.530 4.340 0.001 0.000 0.291 136 R C -0.201 176.140 176.300 0.069 0.000 1.069 136 R CA 0.125 56.262 56.100 0.062 0.000 1.022 136 R CB 0.646 30.989 30.300 0.073 0.000 0.976 136 R HN 0.020 nan 8.270 nan 0.000 0.443 137 R N 1.721 122.253 120.500 0.053 0.000 2.457 137 R HA 0.270 4.611 4.340 0.001 0.000 0.284 137 R C -0.371 175.960 176.300 0.052 0.000 1.024 137 R CA -0.740 55.390 56.100 0.050 0.000 1.025 137 R CB 1.223 31.541 30.300 0.029 0.000 1.063 137 R HN 0.257 nan 8.270 nan 0.000 0.493 138 V N 1.996 121.941 119.914 0.050 0.000 2.546 138 V HA 0.286 4.407 4.120 0.001 0.000 0.284 138 V C 1.000 177.121 176.094 0.044 0.000 1.050 138 V CA -0.078 62.246 62.300 0.040 0.000 0.981 138 V CB 1.404 33.235 31.823 0.014 0.000 0.990 138 V HN 0.983 nan 8.190 nan 0.000 0.474 139 G N 2.266 111.096 108.800 0.050 0.000 2.702 139 G HA2 0.414 4.374 3.960 0.001 0.000 0.254 139 G HA3 0.414 4.374 3.960 0.001 0.000 0.254 139 G C -0.107 174.831 174.900 0.063 0.000 1.380 139 G CA -0.359 44.782 45.100 0.068 0.000 1.042 139 G HN 0.702 nan 8.290 nan 0.000 0.557 140 S N 1.415 117.169 115.700 0.091 0.000 2.499 140 S HA 0.467 4.938 4.470 0.001 0.000 0.275 140 S C -1.993 172.593 174.600 -0.025 0.000 1.257 140 S CA -1.238 57.012 58.200 0.084 0.000 1.050 140 S CB 0.925 64.251 63.200 0.209 0.000 0.937 140 S HN 0.381 nan 8.310 nan 0.000 0.490 141 P HA 0.353 nan 4.420 nan 0.000 0.274 141 P C -1.271 175.953 177.300 -0.127 0.000 1.237 141 P CA -0.597 62.472 63.100 -0.051 0.000 0.793 141 P CB 0.594 32.293 31.700 -0.002 0.000 0.977 142 L N 1.642 122.809 121.223 -0.093 0.000 2.381 142 L HA 0.453 4.794 4.340 0.001 0.000 0.268 142 L C -0.373 176.557 176.870 0.099 0.000 0.997 142 L CA -0.677 54.137 54.840 -0.044 0.000 0.818 142 L CB 1.740 43.765 42.059 -0.058 0.000 1.310 142 L HN 0.210 nan 8.230 nan 0.000 0.416 143 L N 2.938 124.244 121.223 0.138 0.000 2.316 143 L HA 0.558 4.898 4.340 0.001 0.000 0.280 143 L C -1.376 175.645 176.870 0.252 0.000 1.006 143 L CA -0.211 54.705 54.840 0.126 0.000 0.836 143 L CB 0.984 43.083 42.059 0.066 0.000 1.221 143 L HN 0.691 nan 8.230 nan 0.000 0.418 144 W N 4.755 126.073 121.300 0.031 0.000 2.962 144 W HA 0.775 5.436 4.660 0.001 0.000 0.341 144 W C -1.145 175.403 176.519 0.047 0.000 1.155 144 W CA -0.425 56.981 57.345 0.101 0.000 1.165 144 W CB 2.088 31.749 29.460 0.335 0.000 1.435 144 W HN 0.443 nan 8.180 nan 0.000 0.546 145 S N 3.846 119.180 115.700 -0.611 0.000 2.548 145 S HA 0.444 4.915 4.470 0.001 0.000 0.276 145 S C -2.742 170.944 174.600 -1.524 0.000 1.129 145 S CA -1.031 56.643 58.200 -0.878 0.000 0.931 145 S CB 2.217 65.166 63.200 -0.418 0.000 1.068 145 S HN 0.286 nan 8.310 nan 0.000 0.480 146 P HA 0.176 nan 4.420 nan 0.000 0.271 146 P C -0.717 176.354 177.300 -0.382 0.000 1.216 146 P CA -0.364 62.258 63.100 -0.797 0.000 0.771 146 P CB 0.134 31.693 31.700 -0.235 0.000 0.864 147 N N 1.402 119.968 118.700 -0.224 0.000 2.364 147 N HA 0.035 4.775 4.740 0.001 0.000 0.264 147 N C 0.990 176.462 175.510 -0.062 0.000 1.263 147 N CA -0.284 52.688 53.050 -0.129 0.000 0.959 147 N CB -0.107 38.331 38.487 -0.082 0.000 1.204 147 N HN 0.302 nan 8.380 nan 0.000 0.550 148 E N -0.414 119.761 120.200 -0.042 0.000 2.097 148 E HA -0.269 4.082 4.350 0.001 0.000 0.196 148 E C 1.221 177.819 176.600 -0.003 0.000 1.000 148 E CA 1.261 57.652 56.400 -0.015 0.000 0.804 148 E CB -0.097 29.594 29.700 -0.015 0.000 0.740 148 E HN 0.801 nan 8.360 nan 0.000 0.454 149 E N 0.820 121.013 120.200 -0.011 0.000 2.047 149 E HA -0.193 4.158 4.350 0.001 0.000 0.191 149 E C 1.821 178.415 176.600 -0.010 0.000 0.987 149 E CA 0.928 57.318 56.400 -0.016 0.000 0.799 149 E CB 0.083 29.769 29.700 -0.023 0.000 0.752 149 E HN 0.267 nan 8.360 nan 0.000 0.449 150 E N 0.427 120.647 120.200 0.033 0.000 2.077 150 E HA -0.215 4.135 4.350 0.001 0.000 0.193 150 E C 1.800 178.518 176.600 0.197 0.000 0.989 150 E CA 1.459 57.967 56.400 0.180 0.000 0.800 150 E CB -0.103 29.772 29.700 0.291 0.000 0.746 150 E HN 0.304 nan 8.360 nan 0.000 0.452 151 D N 0.139 120.615 120.400 0.128 0.000 2.144 151 D HA -0.118 4.522 4.640 0.001 0.000 0.199 151 D C 1.964 178.264 176.300 -0.001 0.000 0.984 151 D CA 0.925 55.022 54.000 0.163 0.000 0.834 151 D CB 0.206 41.112 40.800 0.177 0.000 0.955 151 D HN -0.030 nan 8.370 nan 0.000 0.465 152 R N -0.326 120.155 120.500 -0.032 0.000 2.075 152 R HA -0.081 4.260 4.340 0.001 0.000 0.232 152 R C 2.516 178.728 176.300 -0.147 0.000 1.126 152 R CA 1.238 57.280 56.100 -0.097 0.000 0.963 152 R CB -0.124 30.151 30.300 -0.042 0.000 0.858 152 R HN 0.346 nan 8.270 nan 0.000 0.435 153 Q N 0.367 120.095 119.800 -0.119 0.000 2.061 153 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 153 Q C 2.204 178.131 176.000 -0.121 0.000 0.984 153 Q CA 1.407 57.126 55.803 -0.140 0.000 0.846 153 Q CB -0.123 28.335 28.738 -0.467 0.000 0.902 153 Q HN 0.347 nan 8.270 nan 0.000 0.421 154 L N 0.167 121.258 121.223 -0.220 0.000 2.056 154 L HA -0.165 4.176 4.340 0.001 0.000 0.207 154 L C 2.706 179.115 176.870 -0.768 0.000 1.078 154 L CA 1.111 55.734 54.840 -0.360 0.000 0.749 154 L CB -0.537 41.377 42.059 -0.242 0.000 0.901 154 L HN 0.231 nan 8.230 nan 0.000 0.433 155 R N 0.848 120.618 120.500 -1.216 0.000 2.080 155 R HA -0.211 4.130 4.340 0.001 0.000 0.236 155 R C 2.060 178.087 176.300 -0.455 0.000 1.137 155 R CA 1.977 57.205 56.100 -1.453 0.000 0.943 155 R CB -0.210 29.362 30.300 -1.213 0.000 0.846 155 R HN 0.426 nan 8.270 nan 0.000 0.431 156 E N 0.087 120.136 120.200 -0.251 0.000 2.077 156 E HA -0.185 4.166 4.350 0.001 0.000 0.193 156 E C 1.690 178.298 176.600 0.014 0.000 0.989 156 E CA 1.374 57.739 56.400 -0.059 0.000 0.800 156 E CB -0.086 29.607 29.700 -0.012 0.000 0.746 156 E HN 0.459 nan 8.360 nan 0.000 0.452 157 D N 0.049 120.464 120.400 0.025 0.000 2.097 157 D HA -0.145 4.496 4.640 0.001 0.000 0.197 157 D C 1.477 177.861 176.300 0.141 0.000 0.984 157 D CA 0.656 54.715 54.000 0.098 0.000 0.826 157 D CB -0.463 40.418 40.800 0.135 0.000 0.973 157 D HN 0.250 nan 8.370 nan 0.000 0.460 158 W N 2.163 123.428 121.300 -0.058 0.000 2.338 158 W HA -0.163 4.498 4.660 0.001 0.000 0.304 158 W C 2.120 178.703 176.519 0.107 0.000 1.212 158 W CA 1.589 58.971 57.345 0.060 0.000 1.264 158 W CB -0.016 29.426 29.460 -0.031 0.000 1.142 158 W HN -0.015 nan 8.180 nan 0.000 0.512 159 E N -0.286 120.078 120.200 0.273 0.000 2.077 159 E HA -0.294 4.056 4.350 0.001 0.000 0.193 159 E C 1.987 178.573 176.600 -0.023 0.000 0.989 159 E CA 1.566 58.051 56.400 0.142 0.000 0.800 159 E CB -0.454 29.367 29.700 0.202 0.000 0.746 159 E HN 0.512 nan 8.360 nan 0.000 0.452 160 E N 0.979 121.183 120.200 0.007 0.000 2.047 160 E HA -0.136 4.215 4.350 0.001 0.000 0.191 160 E C 0.846 177.406 176.600 -0.067 0.000 0.987 160 E CA 0.361 56.757 56.400 -0.007 0.000 0.799 160 E CB 0.044 29.768 29.700 0.040 0.000 0.752 160 E HN 0.061 nan 8.360 nan 0.000 0.449 166 V N 2.917 122.793 119.914 -0.064 0.000 2.490 166 V HA -0.152 3.968 4.120 0.001 0.000 0.250 166 V C 2.191 178.267 176.094 -0.030 0.000 1.061 166 V CA 1.655 63.933 62.300 -0.037 0.000 1.064 166 V CB -0.499 31.306 31.823 -0.030 0.000 0.670 166 V HN 0.301 nan 8.190 nan 0.000 0.461 167 L N 0.507 121.706 121.223 -0.040 0.000 2.612 167 L HA 0.323 4.663 4.340 0.001 0.000 0.230 167 L C 1.640 178.491 176.870 -0.032 0.000 1.140 167 L CA 0.675 55.496 54.840 -0.031 0.000 0.896 167 L CB -0.783 41.256 42.059 -0.034 0.000 1.065 167 L HN 0.519 nan 8.230 nan 0.000 0.447 168 G N 0.673 109.451 108.800 -0.036 0.000 2.176 168 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 168 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 168 G C 0.453 175.329 174.900 -0.041 0.000 1.024 168 G CA 0.121 45.201 45.100 -0.033 0.000 0.755 168 G HN 0.559 nan 8.290 nan 0.000 0.507 169 Q N -0.879 118.886 119.800 -0.058 0.000 2.186 169 Q HA 0.402 4.743 4.340 0.001 0.000 0.241 169 Q C 2.013 177.958 176.000 -0.092 0.000 0.849 169 Q CA 0.180 55.941 55.803 -0.069 0.000 1.053 169 Q CB 1.032 29.723 28.738 -0.078 0.000 1.146 169 Q HN 0.482 nan 8.270 nan 0.000 0.475 170 V N 0.925 120.791 119.914 -0.081 0.000 2.392 170 V HA -0.260 3.860 4.120 0.001 0.000 0.249 170 V C 1.736 177.784 176.094 -0.075 0.000 1.059 170 V CA 1.935 64.181 62.300 -0.089 0.000 1.051 170 V CB 0.081 31.863 31.823 -0.069 0.000 0.658 170 V HN 0.402 nan 8.190 nan 0.000 0.455 171 E N -0.181 119.987 120.200 -0.053 0.000 2.409 171 E HA -0.125 4.226 4.350 0.001 0.000 0.198 171 E C 2.149 178.729 176.600 -0.033 0.000 1.024 171 E CA 0.586 56.965 56.400 -0.036 0.000 0.861 171 E CB -0.161 29.525 29.700 -0.024 0.000 0.788 171 E HN 0.636 nan 8.360 nan 0.000 0.521 172 R N 0.192 120.658 120.500 -0.055 0.000 2.300 172 R HA 0.202 4.543 4.340 0.001 0.000 0.199 172 R C 0.790 177.047 176.300 -0.071 0.000 0.920 172 R CA -0.059 56.014 56.100 -0.045 0.000 1.046 172 R CB 0.308 30.572 30.300 -0.060 0.000 0.984 172 R HN 0.081 nan 8.270 nan 0.000 0.493 173 I N 2.031 122.523 120.570 -0.131 0.000 2.556 173 I HA -0.015 4.156 4.170 0.001 0.000 0.284 173 I C 0.877 177.046 176.117 0.087 0.000 1.114 173 I CA 0.400 61.612 61.300 -0.146 0.000 1.418 173 I CB 1.003 38.909 38.000 -0.157 0.000 1.394 173 I HN 0.107 nan 8.210 nan 0.000 0.552 174 T N 1.839 116.603 114.554 0.351 0.000 2.669 174 T HA 0.547 4.898 4.350 0.001 0.000 0.283 174 T C 0.770 175.543 174.700 0.122 0.000 1.019 174 T CA -0.219 61.984 62.100 0.172 0.000 1.039 174 T CB 1.401 70.335 68.868 0.109 0.000 1.374 174 T HN 0.452 nan 8.240 nan 0.000 0.523 175 A N 0.067 122.902 122.820 0.025 0.000 2.125 175 A HA 0.024 4.344 4.320 0.001 0.000 0.219 175 A C 2.188 179.741 177.584 -0.051 0.000 1.156 175 A CA 0.656 52.688 52.037 -0.008 0.000 0.671 175 A CB -0.746 18.238 19.000 -0.027 0.000 0.794 175 A HN 0.679 nan 8.150 nan 0.000 0.459 176 R N -0.059 120.363 120.500 -0.130 0.000 2.276 176 R HA 0.002 4.343 4.340 0.001 0.000 0.203 176 R C -0.383 175.708 176.300 -0.349 0.000 1.017 176 R CA 0.366 56.310 56.100 -0.260 0.000 1.010 176 R CB -0.261 29.831 30.300 -0.348 0.000 0.900 176 R HN 0.624 nan 8.270 nan 0.000 0.469 177 H N 0.664 119.724 119.070 -0.016 0.000 2.552 177 H HA 0.377 4.934 4.556 0.001 0.000 0.311 177 H C 0.607 175.937 175.328 0.004 0.000 1.071 177 H CA 0.128 56.171 56.048 -0.009 0.000 1.307 177 H CB 1.417 31.172 29.762 -0.013 0.000 1.416 177 H HN 0.285 nan 8.280 nan 0.000 0.464 178 G N 2.937 111.795 108.800 0.098 0.000 3.233 178 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 178 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 178 G C 0.372 175.273 174.900 0.001 0.000 1.153 178 G CA -0.186 44.962 45.100 0.081 0.000 0.853 178 G HN 0.595 nan 8.290 nan 0.000 0.582 179 E N 0.817 120.996 120.200 -0.036 0.000 2.190 179 E HA 0.205 4.556 4.350 0.001 0.000 0.191 179 E C 1.433 177.724 176.600 -0.515 0.000 0.978 179 E CA 1.803 58.028 56.400 -0.292 0.000 0.839 179 E CB 0.047 29.540 29.700 -0.345 0.000 0.787 179 E HN 0.749 nan 8.360 nan 0.000 0.473 180 Y N -1.625 118.719 120.300 0.074 0.000 2.437 180 Y HA 0.355 4.905 4.550 0.001 0.000 0.266 180 Y C -0.312 175.593 175.900 0.008 0.000 1.077 180 Y CA -0.624 57.527 58.100 0.086 0.000 1.235 180 Y CB 1.129 39.674 38.460 0.141 0.000 1.303 180 Y HN -0.039 nan 8.280 nan 0.000 0.536 181 L N 1.494 122.821 121.223 0.173 0.000 2.431 181 L HA 0.568 4.908 4.340 0.001 0.000 0.266 181 L C -1.251 175.745 176.870 0.210 0.000 0.978 181 L CA -0.488 54.456 54.840 0.173 0.000 0.822 181 L CB 1.798 43.955 42.059 0.163 0.000 1.310 181 L HN 0.114 nan 8.230 nan 0.000 0.409 182 Q N 4.337 124.282 119.800 0.242 0.000 2.528 182 Q HA 0.661 5.001 4.340 0.001 0.000 0.289 182 Q C -1.277 174.833 176.000 0.184 0.000 1.091 182 Q CA -0.938 54.978 55.803 0.188 0.000 0.797 182 Q CB 2.708 31.523 28.738 0.128 0.000 1.466 182 Q HN 0.572 nan 8.270 nan 0.000 0.436 183 I N 1.377 121.972 120.570 0.041 0.000 2.382 183 I HA 0.418 4.589 4.170 0.001 0.000 0.286 183 I C -0.475 175.655 176.117 0.022 0.000 1.002 183 I CA -0.521 60.727 61.300 -0.087 0.000 1.135 183 I CB 1.170 38.983 38.000 -0.313 0.000 1.288 183 I HN 0.380 nan 8.210 nan 0.000 0.448 184 R N 6.346 126.930 120.500 0.140 0.000 2.732 184 R HA 0.546 4.886 4.340 0.001 0.000 0.278 184 R C -2.483 173.864 176.300 0.079 0.000 0.976 184 R CA -1.724 54.388 56.100 0.019 0.000 0.963 184 R CB 1.653 31.769 30.300 -0.306 0.000 1.150 184 R HN 0.225 nan 8.270 nan 0.000 0.478 194 T N -2.074 112.487 114.554 0.012 0.000 2.932 194 T HA 0.490 4.840 4.350 0.001 0.000 0.289 194 T C -0.332 174.374 174.700 0.010 0.000 1.039 194 T CA -0.728 61.380 62.100 0.014 0.000 1.024 194 T CB 2.752 71.632 68.868 0.021 0.000 1.090 194 T HN 0.571 nan 8.240 nan 0.000 0.496 195 E N 0.358 120.564 120.200 0.010 0.000 2.373 195 E HA 0.496 4.847 4.350 0.001 0.000 0.267 195 E C -0.420 176.183 176.600 0.005 0.000 1.032 195 E CA -0.273 56.131 56.400 0.007 0.000 0.889 195 E CB 0.975 30.680 29.700 0.007 0.000 0.984 195 E HN 0.908 nan 8.360 nan 0.000 0.425 196 A N 3.821 126.642 122.820 0.000 0.000 2.567 196 A HA 0.565 4.886 4.320 0.001 0.000 0.289 196 A C -1.051 176.529 177.584 -0.007 0.000 1.177 196 A CA -0.750 51.284 52.037 -0.005 0.000 0.694 196 A CB 0.807 19.800 19.000 -0.011 0.000 1.292 196 A HN 0.573 nan 8.150 nan 0.000 0.425 197 I N 1.296 121.859 120.570 -0.011 0.000 2.353 197 I HA 0.476 4.647 4.170 0.001 0.000 0.293 197 I C 1.035 177.142 176.117 -0.016 0.000 0.992 197 I CA -0.203 61.090 61.300 -0.011 0.000 1.268 197 I CB 1.583 39.576 38.000 -0.013 0.000 1.387 197 I HN 0.740 nan 8.210 nan 0.000 0.478 198 G N 3.277 112.069 108.800 -0.012 0.000 2.504 198 G HA2 0.420 4.380 3.960 0.001 0.000 0.288 198 G HA3 0.420 4.380 3.960 0.001 0.000 0.288 198 G C 0.881 175.772 174.900 -0.015 0.000 1.182 198 G CA -0.138 44.954 45.100 -0.014 0.000 0.894 198 G HN 0.807 nan 8.290 nan 0.000 0.521 199 A N 0.392 123.202 122.820 -0.016 0.000 2.076 199 A HA -0.037 4.283 4.320 0.001 0.000 0.220 199 A C 2.238 179.816 177.584 -0.011 0.000 1.160 199 A CA 1.230 53.258 52.037 -0.016 0.000 0.653 199 A CB -0.129 18.861 19.000 -0.015 0.000 0.801 199 A HN 0.560 nan 8.150 nan 0.000 0.455 200 R N -2.341 118.153 120.500 -0.009 0.000 2.397 200 R HA 0.287 4.628 4.340 0.001 0.000 0.241 200 R C 1.206 177.503 176.300 -0.005 0.000 0.914 200 R CA 0.714 56.810 56.100 -0.006 0.000 1.071 200 R CB 0.341 30.638 30.300 -0.005 0.000 1.116 200 R HN 0.628 nan 8.270 nan 0.000 0.524 201 G N 1.030 109.826 108.800 -0.006 0.000 2.194 201 G HA2 -0.281 3.680 3.960 0.001 0.000 0.236 201 G HA3 -0.281 3.680 3.960 0.001 0.000 0.236 201 G C -0.035 174.863 174.900 -0.004 0.000 0.987 201 G CA 0.216 45.313 45.100 -0.005 0.000 0.635 201 G HN 0.410 nan 8.290 nan 0.000 0.520 202 E N 1.452 121.650 120.200 -0.004 0.000 2.404 202 E HA 0.332 4.683 4.350 0.001 0.000 0.261 202 E C 0.065 176.663 176.600 -0.004 0.000 1.074 202 E CA -0.230 56.168 56.400 -0.003 0.000 0.917 202 E CB 0.684 30.382 29.700 -0.003 0.000 0.965 202 E HN 0.495 nan 8.360 nan 0.000 0.433 203 R N 1.758 122.257 120.500 -0.002 0.000 2.357 203 R HA 0.465 4.806 4.340 0.001 0.000 0.296 203 R C 0.270 176.568 176.300 -0.002 0.000 1.052 203 R CA -0.378 55.721 56.100 -0.002 0.000 0.988 203 R CB 0.610 30.910 30.300 0.000 0.000 1.025 203 R HN 0.607 nan 8.270 nan 0.000 0.469 204 I N -0.618 119.950 120.570 -0.003 0.000 3.002 204 I HA 0.508 4.678 4.170 0.001 0.000 0.310 204 I C -1.138 174.978 176.117 -0.002 0.000 1.087 204 I CA -1.308 59.990 61.300 -0.004 0.000 1.017 204 I CB 1.912 39.908 38.000 -0.007 0.000 1.226 204 I HN 0.395 nan 8.210 nan 0.000 0.443 205 L N 2.870 124.092 121.223 -0.002 0.000 2.296 205 L HA 0.622 4.963 4.340 0.001 0.000 0.286 205 L C -0.063 176.807 176.870 -0.001 0.000 1.023 205 L CA -0.196 54.645 54.840 0.000 0.000 0.812 205 L CB 1.760 43.820 42.059 0.001 0.000 1.223 205 L HN 0.799 nan 8.230 nan 0.000 0.421 206 T N 2.271 116.825 114.554 -0.000 0.000 2.812 206 T HA 0.556 4.906 4.350 0.001 0.000 0.294 206 T C -0.894 173.808 174.700 0.003 0.000 1.159 206 T CA -0.612 61.487 62.100 -0.002 0.000 1.008 206 T CB 1.081 69.944 68.868 -0.007 0.000 1.289 206 T HN 0.126 nan 8.240 nan 0.000 0.514 207 L N 2.970 124.195 121.223 0.002 0.000 2.456 207 L HA 0.343 4.684 4.340 0.001 0.000 0.272 207 L C -2.009 174.870 176.870 0.016 0.000 1.189 207 L CA -1.492 53.353 54.840 0.008 0.000 0.846 207 L CB -0.606 41.457 42.059 0.006 0.000 1.111 207 L HN 0.494 nan 8.230 nan 0.000 0.475 208 P HA 0.165 nan 4.420 nan 0.000 0.268 208 P C -0.556 176.779 177.300 0.057 0.000 1.204 208 P CA -0.080 63.044 63.100 0.040 0.000 0.768 208 P CB 0.569 32.294 31.700 0.042 0.000 0.842 209 R N 1.599 122.136 120.500 0.061 0.000 2.787 209 R HA 0.854 5.194 4.340 0.001 0.000 0.271 209 R C 0.275 176.656 176.300 0.135 0.000 0.993 209 R CA -0.764 55.380 56.100 0.073 0.000 0.993 209 R CB 1.888 32.178 30.300 -0.017 0.000 1.155 209 R HN 0.654 nan 8.270 nan 0.000 0.486 210 G N 0.446 109.375 108.800 0.215 0.000 2.690 210 G HA2 0.575 4.536 3.960 0.001 0.000 0.293 210 G HA3 0.575 4.536 3.960 0.001 0.000 0.293 210 G C -1.536 173.437 174.900 0.122 0.000 1.399 210 G CA -0.534 44.726 45.100 0.268 0.000 0.890 210 G HN 0.213 nan 8.290 nan 0.000 0.485 211 F N 0.361 120.316 119.950 0.009 0.000 2.396 211 F HA 0.614 5.141 4.527 0.001 0.000 0.343 211 F C -0.352 175.325 175.800 -0.205 0.000 1.104 211 F CA 0.135 58.142 58.000 0.012 0.000 1.161 211 F CB 1.389 40.393 39.000 0.006 0.000 1.146 211 F HN 0.256 nan 8.300 nan 0.000 0.522 212 Y N 2.909 123.365 120.300 0.260 0.000 2.492 212 Y HA 0.506 5.057 4.550 0.001 0.000 0.346 212 Y C -0.633 175.358 175.900 0.153 0.000 0.997 212 Y CA -1.067 57.149 58.100 0.193 0.000 1.025 212 Y CB 1.530 40.102 38.460 0.186 0.000 1.263 212 Y HN 0.275 nan 8.280 nan 0.000 0.454 213 L N 3.994 125.371 121.223 0.257 0.000 2.305 213 L HA 0.399 4.739 4.340 0.001 0.000 0.281 213 L C 0.013 177.002 176.870 0.198 0.000 1.085 213 L CA -0.641 54.292 54.840 0.156 0.000 0.813 213 L CB 0.824 42.951 42.059 0.114 0.000 1.157 213 L HN 0.572 nan 8.230 nan 0.000 0.436 214 K N 2.347 122.857 120.400 0.183 0.000 2.180 214 K HA 0.116 4.436 4.320 0.001 0.000 0.251 214 K C 0.788 177.482 176.600 0.155 0.000 1.014 214 K CA -0.434 55.946 56.287 0.154 0.000 0.913 214 K CB 0.877 33.447 32.500 0.116 0.000 1.008 214 K HN 0.439 nan 8.250 nan 0.000 0.490 215 K N 1.183 121.642 120.400 0.099 0.000 2.209 215 K HA -0.169 4.152 4.320 0.001 0.000 0.204 215 K C 1.569 178.213 176.600 0.073 0.000 1.048 215 K CA 1.503 57.830 56.287 0.067 0.000 0.940 215 K CB -0.136 32.388 32.500 0.039 0.000 0.729 215 K HN 0.560 nan 8.250 nan 0.000 0.451 216 N N 0.950 119.716 118.700 0.109 0.000 2.188 216 N HA -0.205 4.536 4.740 0.001 0.000 0.184 216 N C 1.681 177.307 175.510 0.194 0.000 1.018 216 N CA 1.262 54.388 53.050 0.126 0.000 0.858 216 N CB -0.776 37.777 38.487 0.111 0.000 0.989 216 N HN 0.162 nan 8.380 nan 0.000 0.426 217 F N 2.305 122.340 119.950 0.141 0.000 2.128 217 F HA -0.096 4.432 4.527 0.001 0.000 0.295 217 F C 2.551 178.293 175.800 -0.098 0.000 1.100 217 F CA 2.298 60.363 58.000 0.109 0.000 1.260 217 F CB -0.643 38.457 39.000 0.167 0.000 1.009 217 F HN 0.217 nan 8.300 nan 0.000 0.476 218 T N -3.116 111.451 114.554 0.022 0.000 2.867 218 T HA -0.150 4.201 4.350 0.001 0.000 0.268 218 T C 2.231 176.739 174.700 -0.320 0.000 1.057 218 T CA 1.229 63.138 62.100 -0.319 0.000 1.136 218 T CB -0.816 67.872 68.868 -0.301 0.000 0.874 218 T HN 0.270 nan 8.240 nan 0.000 0.466 219 S N 1.377 116.985 115.700 -0.154 0.000 2.368 219 S HA 0.046 4.517 4.470 0.001 0.000 0.225 219 S C 2.463 176.985 174.600 -0.129 0.000 1.030 219 S CA 1.170 59.305 58.200 -0.109 0.000 0.999 219 S CB -0.915 62.264 63.200 -0.035 0.000 0.844 219 S HN 0.724 nan 8.310 nan 0.000 0.459 220 A N 1.679 124.406 122.820 -0.155 0.000 1.902 220 A HA -0.019 4.301 4.320 0.001 0.000 0.217 220 A C 2.167 179.628 177.584 -0.204 0.000 1.181 220 A CA 1.788 53.732 52.037 -0.154 0.000 0.623 220 A CB -0.887 18.009 19.000 -0.174 0.000 0.818 220 A HN 0.732 nan 8.150 nan 0.000 0.443 221 L N -2.001 119.005 121.223 -0.362 0.000 2.156 221 L HA 0.073 4.414 4.340 0.001 0.000 0.208 221 L C 2.062 178.750 176.870 -0.303 0.000 1.095 221 L CA 1.398 56.025 54.840 -0.356 0.000 0.770 221 L CB -0.798 40.842 42.059 -0.700 0.000 0.914 221 L HN 0.233 nan 8.230 nan 0.000 0.439 222 L N 0.305 121.331 121.223 -0.329 0.000 2.156 222 L HA -0.036 4.305 4.340 0.001 0.000 0.208 222 L C 2.934 179.759 176.870 -0.075 0.000 1.095 222 L CA 0.962 55.658 54.840 -0.240 0.000 0.770 222 L CB -0.824 41.123 42.059 -0.187 0.000 0.914 222 L HN 0.443 nan 8.230 nan 0.000 0.439 223 A N 0.242 123.059 122.820 -0.005 0.000 1.873 223 A HA -0.185 4.136 4.320 0.001 0.000 0.215 223 A C 2.356 180.000 177.584 0.100 0.000 1.186 223 A CA 1.280 53.389 52.037 0.120 0.000 0.616 223 A CB -0.442 18.595 19.000 0.063 0.000 0.823 223 A HN 0.289 nan 8.150 nan 0.000 0.442 224 R N -1.307 119.205 120.500 0.020 0.000 2.193 224 R HA -0.139 4.201 4.340 0.001 0.000 0.229 224 R C 2.095 178.398 176.300 0.005 0.000 1.110 224 R CA 1.098 57.213 56.100 0.024 0.000 0.988 224 R CB -0.514 29.798 30.300 0.021 0.000 0.871 224 R HN 0.790 nan 8.270 nan 0.000 0.458 225 H N -0.382 118.568 119.070 -0.200 0.000 2.456 225 H HA -0.129 4.428 4.556 0.001 0.000 0.296 225 H C 0.550 175.642 175.328 -0.394 0.000 1.079 225 H CA 1.230 57.067 56.048 -0.353 0.000 1.322 225 H CB 0.202 29.611 29.762 -0.589 0.000 1.388 225 H HN 0.142 nan 8.280 nan 0.000 0.538 226 F N -0.099 119.835 119.950 -0.026 0.000 2.693 226 F HA 0.190 4.718 4.527 0.001 0.000 0.303 226 F C 1.193 176.960 175.800 -0.055 0.000 1.097 226 F CA 0.105 58.060 58.000 -0.074 0.000 1.330 226 F CB 0.405 39.395 39.000 -0.016 0.000 1.067 226 F HN 0.022 nan 8.300 nan 0.000 0.565 227 L N -0.017 121.254 121.223 0.080 0.000 3.122 227 L HA 0.342 4.682 4.340 0.001 0.000 0.274 227 L C 0.099 176.977 176.870 0.013 0.000 1.222 227 L CA -0.092 54.779 54.840 0.053 0.000 1.028 227 L CB 0.167 42.259 42.059 0.056 0.000 1.386 227 L HN -0.069 nan 8.230 nan 0.000 0.578 228 I N 0.796 121.355 120.570 -0.018 0.000 2.618 228 I HA 0.035 4.206 4.170 0.001 0.000 0.284 228 I C 0.271 176.381 176.117 -0.012 0.000 1.146 228 I CA 0.979 62.265 61.300 -0.023 0.000 1.425 228 I CB 0.430 38.397 38.000 -0.055 0.000 1.383 228 I HN 0.353 nan 8.210 nan 0.000 0.562 229 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 229 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 229 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 229 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481