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 1buw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHXDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHK 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 0.000 176.121 176.094 0.046 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 H N 5.284 124.336 119.070 -0.031 0.000 2.587 2 H HA 0.676 5.232 4.556 -0.000 0.000 0.325 2 H C -1.633 173.670 175.328 -0.042 0.000 1.012 2 H CA -0.464 55.564 56.048 -0.034 0.000 1.213 2 H CB 1.510 31.256 29.762 -0.026 0.000 1.431 2 H HN 0.530 nan 8.280 nan 0.000 0.492 3 L N 4.530 125.412 121.223 -0.568 0.000 2.329 3 L HA 0.207 4.547 4.340 -0.000 0.000 0.279 3 L C 0.959 177.505 176.870 -0.541 0.000 1.014 3 L CA -0.905 53.691 54.840 -0.406 0.000 0.814 3 L CB 2.060 43.950 42.059 -0.281 0.000 1.257 3 L HN 0.665 nan 8.230 nan 0.000 0.424 4 T N -0.953 113.440 114.554 -0.269 0.000 2.860 4 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 4 T C -1.467 173.146 174.700 -0.145 0.000 1.045 4 T CA -1.322 60.687 62.100 -0.151 0.000 1.071 4 T CB 1.006 69.846 68.868 -0.046 0.000 0.985 4 T HN 0.463 nan 8.240 nan 0.000 0.537 5 P HA -0.125 nan 4.420 nan 0.000 0.217 5 P C 1.020 178.279 177.300 -0.069 0.000 1.148 5 P CA 1.234 64.288 63.100 -0.076 0.000 0.828 5 P CB 0.145 31.821 31.700 -0.041 0.000 0.783 6 E N 0.528 120.693 120.200 -0.058 0.000 2.051 6 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 6 E C 2.146 178.706 176.600 -0.066 0.000 0.991 6 E CA 1.291 57.661 56.400 -0.050 0.000 0.799 6 E CB -0.777 28.901 29.700 -0.038 0.000 0.748 6 E HN 0.456 nan 8.360 nan 0.000 0.449 7 E N 0.315 120.463 120.200 -0.088 0.000 2.072 7 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 7 E C 1.992 178.509 176.600 -0.138 0.000 0.985 7 E CA 0.641 56.973 56.400 -0.113 0.000 0.801 7 E CB 0.008 29.629 29.700 -0.132 0.000 0.750 7 E HN 0.019 nan 8.360 nan 0.000 0.452 8 K N 0.708 121.024 120.400 -0.140 0.000 2.057 8 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 8 K C 2.370 178.909 176.600 -0.102 0.000 1.049 8 K CA 0.999 57.201 56.287 -0.142 0.000 0.931 8 K CB -0.287 32.134 32.500 -0.132 0.000 0.714 8 K HN -0.009 nan 8.250 nan 0.000 0.440 9 S N 0.253 115.908 115.700 -0.075 0.000 2.356 9 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 9 S C 2.021 176.601 174.600 -0.032 0.000 1.032 9 S CA 1.433 59.606 58.200 -0.045 0.000 1.005 9 S CB -0.149 63.030 63.200 -0.035 0.000 0.867 9 S HN 0.371 nan 8.310 nan 0.000 0.449 10 A N 0.911 123.706 122.820 -0.041 0.000 1.877 10 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 10 A C 2.384 179.975 177.584 0.011 0.000 1.186 10 A CA 1.817 53.842 52.037 -0.019 0.000 0.620 10 A CB -1.223 17.756 19.000 -0.035 0.000 0.822 10 A HN 0.446 nan 8.150 nan 0.000 0.443 11 V N -0.294 119.578 119.914 -0.069 0.000 2.255 11 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 11 V C 2.796 178.919 176.094 0.049 0.000 1.051 11 V CA 2.630 64.842 62.300 -0.147 0.000 1.018 11 V CB -1.186 30.380 31.823 -0.427 0.000 0.641 11 V HN 0.626 nan 8.190 nan 0.000 0.445 12 T N 0.044 114.603 114.554 0.009 0.000 2.746 12 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 12 T C 2.019 176.789 174.700 0.117 0.000 1.039 12 T CA 1.588 63.730 62.100 0.070 0.000 1.142 12 T CB -0.434 68.438 68.868 0.007 0.000 0.866 12 T HN 0.580 nan 8.240 nan 0.000 0.444 13 A N 0.863 123.722 122.820 0.066 0.000 1.902 13 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 13 A C 2.263 179.859 177.584 0.020 0.000 1.181 13 A CA 1.339 53.400 52.037 0.039 0.000 0.623 13 A CB -0.767 18.243 19.000 0.017 0.000 0.818 13 A HN 0.482 nan 8.150 nan 0.000 0.443 14 L N -1.830 119.423 121.223 0.048 0.000 2.131 14 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 14 L C 2.342 179.179 176.870 -0.055 0.000 1.087 14 L CA 1.025 55.807 54.840 -0.096 0.000 0.767 14 L CB -0.247 41.809 42.059 -0.005 0.000 0.917 14 L HN 0.708 nan 8.230 nan 0.000 0.441 15 W N 0.443 121.749 121.300 0.010 0.000 2.392 15 W HA -0.115 4.545 4.660 -0.000 0.000 0.279 15 W C 1.814 178.342 176.519 0.015 0.000 1.225 15 W CA 1.198 58.576 57.345 0.054 0.000 1.233 15 W CB -0.137 29.399 29.460 0.126 0.000 1.122 15 W HN 0.365 nan 8.180 nan 0.000 0.561 16 G N 0.444 109.308 108.800 0.107 0.000 2.471 16 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 16 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 16 G C 1.468 176.351 174.900 -0.029 0.000 1.125 16 G CA 0.511 45.634 45.100 0.038 0.000 0.775 16 G HN 0.221 nan 8.290 nan 0.000 0.548 17 K N -0.249 120.104 120.400 -0.080 0.000 2.367 17 K HA 0.226 4.545 4.320 -0.000 0.000 0.194 17 K C 0.304 176.954 176.600 0.084 0.000 1.027 17 K CA -0.345 55.938 56.287 -0.007 0.000 1.075 17 K CB 0.872 33.366 32.500 -0.010 0.000 0.845 17 K HN 0.094 nan 8.250 nan 0.000 0.529 18 V N 3.147 123.006 119.914 -0.092 0.000 2.585 18 V HA -0.065 4.055 4.120 -0.000 0.000 0.296 18 V C 0.345 176.377 176.094 -0.103 0.000 1.035 18 V CA -0.314 61.925 62.300 -0.102 0.000 1.084 18 V CB 0.461 31.924 31.823 -0.599 0.000 0.953 18 V HN 0.277 nan 8.190 nan 0.000 0.483 19 N N 4.889 123.580 118.700 -0.016 0.000 2.415 19 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 19 N C 0.690 176.158 175.510 -0.071 0.000 1.127 19 N CA 0.136 53.166 53.050 -0.033 0.000 0.945 19 N CB 1.397 39.877 38.487 -0.012 0.000 1.196 19 N HN 0.421 nan 8.380 nan 0.000 0.499 20 V N 2.755 122.618 119.914 -0.085 0.000 2.720 20 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 20 V C 1.446 177.524 176.094 -0.028 0.000 1.082 20 V CA 1.431 63.688 62.300 -0.072 0.000 1.101 20 V CB -0.237 31.556 31.823 -0.050 0.000 0.693 20 V HN 0.621 nan 8.190 nan 0.000 0.479 21 D N -1.043 119.344 120.400 -0.021 0.000 2.333 21 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 21 D C 1.979 178.273 176.300 -0.010 0.000 0.984 21 D CA 0.593 54.587 54.000 -0.009 0.000 0.873 21 D CB 0.466 41.261 40.800 -0.010 0.000 0.935 21 D HN 0.477 nan 8.370 nan 0.000 0.521 22 E N -0.245 119.946 120.200 -0.014 0.000 2.357 22 E HA 0.032 4.382 4.350 -0.000 0.000 0.202 22 E C 2.395 178.990 176.600 -0.008 0.000 0.855 22 E CA 0.127 56.524 56.400 -0.004 0.000 1.048 22 E CB -0.028 29.677 29.700 0.008 0.000 1.037 22 E HN -0.000 nan 8.360 nan 0.000 0.499 23 V N 1.784 121.681 119.914 -0.029 0.000 2.324 23 V HA -0.229 3.890 4.120 -0.000 0.000 0.250 23 V C 2.392 178.433 176.094 -0.089 0.000 1.060 23 V CA 2.307 64.552 62.300 -0.091 0.000 1.042 23 V CB -1.132 30.592 31.823 -0.164 0.000 0.650 23 V HN 0.348 nan 8.190 nan 0.000 0.450 24 G N -0.230 108.544 108.800 -0.043 0.000 2.408 24 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 24 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 24 G C 1.593 176.496 174.900 0.006 0.000 1.150 24 G CA 0.868 45.969 45.100 0.003 0.000 0.776 24 G HN 0.598 nan 8.290 nan 0.000 0.542 25 G N 0.218 109.018 108.800 0.001 0.000 2.408 25 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 25 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 25 G C 1.528 176.414 174.900 -0.023 0.000 1.150 25 G CA 1.047 46.150 45.100 0.004 0.000 0.776 25 G HN 0.505 nan 8.290 nan 0.000 0.542 26 E N 0.185 120.360 120.200 -0.043 0.000 2.047 26 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 26 E C 2.877 179.418 176.600 -0.098 0.000 0.987 26 E CA 0.883 57.239 56.400 -0.074 0.000 0.799 26 E CB -0.155 29.490 29.700 -0.092 0.000 0.752 26 E HN 0.349 nan 8.360 nan 0.000 0.449 27 A N 0.767 123.527 122.820 -0.099 0.000 1.877 27 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 27 A C 2.134 179.690 177.584 -0.046 0.000 1.186 27 A CA 1.319 53.303 52.037 -0.089 0.000 0.620 27 A CB -0.686 18.257 19.000 -0.095 0.000 0.822 27 A HN 0.331 nan 8.150 nan 0.000 0.443 28 L N 0.015 121.224 121.223 -0.023 0.000 2.056 28 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 28 L C 2.403 179.226 176.870 -0.079 0.000 1.078 28 L CA 2.217 57.038 54.840 -0.032 0.000 0.749 28 L CB -0.956 41.099 42.059 -0.006 0.000 0.901 28 L HN 0.310 nan 8.230 nan 0.000 0.433 29 G N -0.860 107.898 108.800 -0.069 0.000 2.421 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 29 G C 1.780 176.627 174.900 -0.088 0.000 1.171 29 G CA 0.776 45.831 45.100 -0.075 0.000 0.775 29 G HN 0.367 nan 8.290 nan 0.000 0.543 30 R N -0.605 119.840 120.500 -0.093 0.000 2.120 30 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 30 R C 2.496 178.734 176.300 -0.102 0.000 1.123 30 R CA 0.992 57.024 56.100 -0.113 0.000 0.975 30 R CB -0.372 29.852 30.300 -0.126 0.000 0.866 30 R HN 0.403 nan 8.270 nan 0.000 0.446 31 L N 0.868 122.062 121.223 -0.048 0.000 2.017 31 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 31 L C 1.847 178.684 176.870 -0.054 0.000 1.073 31 L CA 1.641 56.494 54.840 0.023 0.000 0.745 31 L CB -0.219 41.872 42.059 0.053 0.000 0.894 31 L HN 0.123 nan 8.230 nan 0.000 0.432 32 L N -1.514 119.657 121.223 -0.087 0.000 2.131 32 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 32 L C 2.328 179.128 176.870 -0.117 0.000 1.092 32 L CA 0.808 55.592 54.840 -0.094 0.000 0.759 32 L CB -0.571 41.432 42.059 -0.094 0.000 0.903 32 L HN 0.174 nan 8.230 nan 0.000 0.435 33 V N -1.079 118.755 119.914 -0.133 0.000 2.331 33 V HA -0.157 3.963 4.120 -0.000 0.000 0.242 33 V C 2.296 178.257 176.094 -0.222 0.000 1.034 33 V CA 1.175 63.388 62.300 -0.145 0.000 1.027 33 V CB 0.126 31.875 31.823 -0.125 0.000 0.667 33 V HN 0.152 nan 8.190 nan 0.000 0.457 34 V N -1.422 118.287 119.914 -0.342 0.000 2.453 34 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 34 V C 0.670 176.250 176.094 -0.857 0.000 1.048 34 V CA 1.307 63.240 62.300 -0.612 0.000 1.049 34 V CB -0.611 30.760 31.823 -0.754 0.000 0.672 34 V HN 0.607 nan 8.190 nan 0.000 0.457 35 Y N -0.550 119.538 120.300 -0.354 0.000 2.787 35 Y HA 0.413 4.962 4.550 -0.000 0.000 0.352 35 Y C -1.910 173.460 175.900 -0.884 0.000 1.027 35 Y CA -3.074 54.518 58.100 -0.846 0.000 1.219 35 Y CB 0.546 38.407 38.460 -0.998 0.000 1.110 35 Y HN 0.132 nan 8.280 nan 0.000 0.614 36 P HA -0.188 nan 4.420 nan 0.000 0.219 36 P C 1.250 178.543 177.300 -0.011 0.000 1.146 36 P CA 1.606 64.636 63.100 -0.117 0.000 0.808 36 P CB -0.063 31.652 31.700 0.024 0.000 0.779 37 W N 0.321 121.703 121.300 0.136 0.000 2.525 37 W HA -0.068 4.592 4.660 -0.000 0.000 0.259 37 W C 1.567 178.202 176.519 0.194 0.000 1.253 37 W CA 1.412 58.829 57.345 0.121 0.000 1.262 37 W CB -2.448 27.078 29.460 0.110 0.000 1.122 37 W HN -0.055 nan 8.180 nan 0.000 0.607 38 T N -1.510 112.963 114.554 -0.136 0.000 2.962 38 T HA -0.190 4.160 4.350 -0.000 0.000 0.270 38 T C 1.531 176.448 174.700 0.361 0.000 1.088 38 T CA 1.519 63.736 62.100 0.195 0.000 1.127 38 T CB -0.574 68.292 68.868 -0.004 0.000 0.883 38 T HN 0.479 nan 8.240 nan 0.000 0.493 39 Q N 0.571 120.485 119.800 0.191 0.000 2.226 39 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 39 Q C 2.459 178.540 176.000 0.135 0.000 0.975 39 Q CA 1.018 56.934 55.803 0.188 0.000 0.866 39 Q CB -0.289 28.503 28.738 0.090 0.000 0.915 39 Q HN 0.582 nan 8.270 nan 0.000 0.440 40 R N 0.403 120.937 120.500 0.056 0.000 2.127 40 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 40 R C 1.455 177.572 176.300 -0.305 0.000 1.134 40 R CA 1.307 57.317 56.100 -0.149 0.000 0.975 40 R CB -0.088 30.059 30.300 -0.255 0.000 0.865 40 R HN 0.192 nan 8.270 nan 0.000 0.447 41 F N -1.022 118.837 119.950 -0.153 0.000 2.407 41 F HA 0.010 4.536 4.527 -0.000 0.000 0.299 41 F C 0.671 175.991 175.800 -0.800 0.000 1.097 41 F CA 0.655 58.369 58.000 -0.477 0.000 1.422 41 F CB 0.242 38.868 39.000 -0.624 0.000 1.067 41 F HN -0.056 nan 8.300 nan 0.000 0.539 42 F N -0.568 119.297 119.950 -0.142 0.000 2.881 42 F HA 0.238 4.765 4.527 -0.000 0.000 0.343 42 F C 1.330 177.013 175.800 -0.195 0.000 1.233 42 F CA -0.634 57.108 58.000 -0.430 0.000 1.262 42 F CB -0.613 37.930 39.000 -0.761 0.000 0.980 42 F HN -0.082 nan 8.300 nan 0.000 0.506 43 E N 0.286 120.491 120.200 0.009 0.000 2.209 43 E HA -0.181 4.168 4.350 -0.000 0.000 0.196 43 E C 2.066 178.733 176.600 0.111 0.000 0.993 43 E CA 1.621 58.051 56.400 0.050 0.000 0.819 43 E CB 0.026 29.726 29.700 -0.000 0.000 0.745 43 E HN 0.424 nan 8.360 nan 0.000 0.477 44 S N -0.080 115.708 115.700 0.148 0.000 2.522 44 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 44 S C 1.479 176.303 174.600 0.375 0.000 0.986 44 S CA 0.113 58.446 58.200 0.221 0.000 0.929 44 S CB -0.156 63.174 63.200 0.217 0.000 0.769 44 S HN 0.090 nan 8.310 nan 0.000 0.529 45 F N 2.882 122.895 119.950 0.104 0.000 2.502 45 F HA 0.343 4.870 4.527 -0.000 0.000 0.298 45 F C 1.981 177.815 175.800 0.057 0.000 1.111 45 F CA -0.126 57.929 58.000 0.091 0.000 1.445 45 F CB -0.911 38.156 39.000 0.112 0.000 1.081 45 F HN 0.512 nan 8.300 nan 0.000 0.558 46 G N -0.243 108.694 108.800 0.228 0.000 2.501 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.213 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.213 46 G C -0.931 174.033 174.900 0.106 0.000 1.158 46 G CA -0.343 44.833 45.100 0.126 0.000 1.079 46 G HN 0.145 nan 8.290 nan 0.000 0.586 47 D N 1.320 121.765 120.400 0.075 0.000 2.346 47 D HA 0.491 5.131 4.640 -0.000 0.000 0.260 47 D C 1.094 177.430 176.300 0.059 0.000 1.252 47 D CA 0.152 54.185 54.000 0.055 0.000 0.895 47 D CB 0.156 40.977 40.800 0.036 0.000 1.097 47 D HN 0.450 nan 8.370 nan 0.000 0.489 48 L N 3.270 124.526 121.223 0.056 0.000 3.289 48 L HA 0.085 4.424 4.340 -0.000 0.000 0.291 48 L C 1.899 178.784 176.870 0.026 0.000 1.279 48 L CA -0.195 54.672 54.840 0.046 0.000 1.025 48 L CB 0.164 42.262 42.059 0.064 0.000 1.413 48 L HN 0.402 nan 8.230 nan 0.000 0.593 49 S N -0.289 115.425 115.700 0.023 0.000 2.370 49 S HA -0.087 4.382 4.470 -0.000 0.000 0.226 49 S C 1.048 175.651 174.600 0.006 0.000 1.033 49 S CA 1.454 59.663 58.200 0.015 0.000 1.011 49 S CB -0.303 62.906 63.200 0.015 0.000 0.852 49 S HN 0.506 nan 8.310 nan 0.000 0.457 50 T N -3.448 111.106 114.554 0.001 0.000 2.865 50 T HA 0.606 4.956 4.350 -0.000 0.000 0.294 50 T C -2.687 172.002 174.700 -0.017 0.000 1.119 50 T CA -1.774 60.321 62.100 -0.009 0.000 1.007 50 T CB 1.339 70.202 68.868 -0.008 0.000 1.225 50 T HN -0.173 nan 8.240 nan 0.000 0.515 51 P HA -0.108 nan 4.420 nan 0.000 0.216 51 P C 1.039 178.320 177.300 -0.031 0.000 1.153 51 P CA 1.195 64.272 63.100 -0.039 0.000 0.858 51 P CB 0.007 31.680 31.700 -0.046 0.000 0.789 52 D N -0.697 119.689 120.400 -0.024 0.000 2.097 52 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 52 D C 1.993 178.285 176.300 -0.013 0.000 0.984 52 D CA 1.551 55.539 54.000 -0.019 0.000 0.826 52 D CB -0.509 40.282 40.800 -0.016 0.000 0.973 52 D HN 0.085 nan 8.370 nan 0.000 0.460 53 A N 1.126 123.941 122.820 -0.007 0.000 1.877 53 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 53 A C 2.612 180.198 177.584 0.005 0.000 1.186 53 A CA 1.271 53.309 52.037 0.002 0.000 0.620 53 A CB -0.844 18.160 19.000 0.008 0.000 0.822 53 A HN 0.119 nan 8.150 nan 0.000 0.443 54 V N 0.213 120.127 119.914 -0.001 0.000 2.261 54 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 54 V C 2.702 178.790 176.094 -0.011 0.000 1.047 54 V CA 2.113 64.412 62.300 -0.002 0.000 1.015 54 V CB -0.690 31.121 31.823 -0.021 0.000 0.642 54 V HN 0.528 nan 8.190 nan 0.000 0.446 55 M N 0.456 120.042 119.600 -0.023 0.000 2.213 55 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 55 M C 2.142 178.431 176.300 -0.019 0.000 1.062 55 M CA 1.961 57.245 55.300 -0.028 0.000 1.105 55 M CB -1.616 30.961 32.600 -0.039 0.000 1.385 55 M HN 0.459 nan 8.290 nan 0.000 0.417 56 G N 0.030 108.821 108.800 -0.015 0.000 2.777 56 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.211 56 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.211 56 G C 0.708 175.602 174.900 -0.011 0.000 1.149 56 G CA -0.265 44.827 45.100 -0.013 0.000 0.785 56 G HN 0.396 nan 8.290 nan 0.000 0.536 57 N N 1.282 119.980 118.700 -0.003 0.000 2.411 57 N HA 0.054 4.794 4.740 -0.000 0.000 0.265 57 N C -1.518 173.977 175.510 -0.025 0.000 1.266 57 N CA -1.044 52.004 53.050 -0.002 0.000 0.889 57 N CB 1.849 40.355 38.487 0.031 0.000 1.069 57 N HN -0.067 nan 8.380 nan 0.000 0.476 58 P HA -0.089 nan 4.420 nan 0.000 0.217 58 P C 0.864 178.098 177.300 -0.111 0.000 1.150 58 P CA 1.415 64.478 63.100 -0.061 0.000 0.832 58 P CB 0.344 32.009 31.700 -0.058 0.000 0.787 59 K N -0.657 119.624 120.400 -0.198 0.000 2.155 59 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 59 K C 1.945 178.311 176.600 -0.389 0.000 1.052 59 K CA 1.002 57.013 56.287 -0.459 0.000 0.948 59 K CB -0.811 31.185 32.500 -0.840 0.000 0.728 59 K HN 0.054 nan 8.250 nan 0.000 0.448 60 V N 1.813 121.669 119.914 -0.096 0.000 2.343 60 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 60 V C 2.027 178.168 176.094 0.079 0.000 1.051 60 V CA 1.772 64.143 62.300 0.118 0.000 1.036 60 V CB -0.337 31.540 31.823 0.089 0.000 0.654 60 V HN 0.220 nan 8.190 nan 0.000 0.451 61 K N 0.446 120.855 120.400 0.014 0.000 2.057 61 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 61 K C 2.253 178.867 176.600 0.023 0.000 1.050 61 K CA 1.445 57.740 56.287 0.013 0.000 0.935 61 K CB -0.704 31.791 32.500 -0.007 0.000 0.715 61 K HN 0.444 nan 8.250 nan 0.000 0.439 62 A N 0.203 123.025 122.820 0.003 0.000 1.877 62 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 62 A C 2.052 179.672 177.584 0.060 0.000 1.186 62 A CA 2.028 54.070 52.037 0.010 0.000 0.620 62 A CB -0.831 18.150 19.000 -0.032 0.000 0.822 62 A HN 0.431 nan 8.150 nan 0.000 0.443 63 H N -0.617 118.479 119.070 0.043 0.000 2.357 63 H HA 0.017 4.572 4.556 -0.000 0.000 0.301 63 H C 2.214 177.637 175.328 0.158 0.000 1.082 63 H CA 1.749 57.901 56.048 0.174 0.000 1.342 63 H CB -0.500 29.507 29.762 0.409 0.000 1.389 63 H HN 0.375 nan 8.280 nan 0.000 0.511 64 G N 0.391 109.281 108.800 0.150 0.000 2.475 64 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.220 64 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.220 64 G C 1.677 176.607 174.900 0.050 0.000 1.125 64 G CA 0.845 45.998 45.100 0.089 0.000 0.755 64 G HN 0.369 nan 8.290 nan 0.000 0.565 65 K N 0.159 120.576 120.400 0.030 0.000 2.148 65 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 65 K C 2.545 179.168 176.600 0.038 0.000 1.050 65 K CA 0.916 57.224 56.287 0.034 0.000 0.942 65 K CB -0.072 32.443 32.500 0.024 0.000 0.724 65 K HN 0.248 nan 8.250 nan 0.000 0.446 66 K N 0.165 120.547 120.400 -0.030 0.000 2.062 66 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 66 K C 2.013 178.629 176.600 0.026 0.000 1.051 66 K CA 0.987 57.247 56.287 -0.044 0.000 0.941 66 K CB -0.031 32.371 32.500 -0.164 0.000 0.719 66 K HN -0.056 nan 8.250 nan 0.000 0.440 67 V N 1.894 121.822 119.914 0.023 0.000 2.343 67 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 67 V C 2.252 178.559 176.094 0.356 0.000 1.051 67 V CA 1.451 63.867 62.300 0.194 0.000 1.036 67 V CB -0.371 31.590 31.823 0.229 0.000 0.654 67 V HN 0.228 nan 8.190 nan 0.000 0.451 68 L N 1.065 122.467 121.223 0.297 0.000 2.083 68 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 68 L C 2.385 179.513 176.870 0.430 0.000 1.083 68 L CA 2.224 57.302 54.840 0.397 0.000 0.752 68 L CB -1.113 41.079 42.059 0.221 0.000 0.899 68 L HN 0.306 nan 8.230 nan 0.000 0.433 69 G N -1.195 107.768 108.800 0.272 0.000 2.442 69 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 69 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 69 G C 1.594 176.627 174.900 0.221 0.000 1.141 69 G CA 0.792 46.025 45.100 0.222 0.000 0.763 69 G HN 0.598 nan 8.290 nan 0.000 0.554 70 A N 0.245 123.203 122.820 0.230 0.000 1.898 70 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 70 A C 2.149 179.875 177.584 0.237 0.000 1.181 70 A CA 1.152 53.314 52.037 0.209 0.000 0.620 70 A CB -0.472 18.665 19.000 0.228 0.000 0.819 70 A HN 0.285 nan 8.150 nan 0.000 0.442 71 F N 0.732 120.825 119.950 0.238 0.000 2.134 71 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 71 F C 2.845 178.634 175.800 -0.019 0.000 1.097 71 F CA 1.716 59.792 58.000 0.127 0.000 1.264 71 F CB -0.339 38.737 39.000 0.125 0.000 1.001 71 F HN 0.135 nan 8.300 nan 0.000 0.479 72 S N -0.474 115.404 115.700 0.297 0.000 2.368 72 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 72 S C 1.748 176.374 174.600 0.042 0.000 1.030 72 S CA 1.462 59.757 58.200 0.159 0.000 0.999 72 S CB -0.386 63.062 63.200 0.414 0.000 0.844 72 S HN 0.335 nan 8.310 nan 0.000 0.459 73 D N 0.980 121.433 120.400 0.087 0.000 2.117 73 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 73 D C 2.093 178.415 176.300 0.036 0.000 0.987 73 D CA 1.235 55.262 54.000 0.044 0.000 0.829 73 D CB -0.656 40.133 40.800 -0.019 0.000 0.961 73 D HN 0.425 nan 8.370 nan 0.000 0.460 74 G N 0.510 109.355 108.800 0.076 0.000 2.421 74 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 74 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 74 G C 1.592 176.490 174.900 -0.003 0.000 1.171 74 G CA 0.353 45.542 45.100 0.149 0.000 0.775 74 G HN 0.244 nan 8.290 nan 0.000 0.543 75 L N 1.293 122.452 121.223 -0.107 0.000 2.129 75 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 75 L C 3.039 179.783 176.870 -0.210 0.000 1.087 75 L CA 1.730 56.441 54.840 -0.216 0.000 0.757 75 L CB -0.574 41.245 42.059 -0.399 0.000 0.896 75 L HN 0.298 nan 8.230 nan 0.000 0.434 76 A N -2.843 119.823 122.820 -0.257 0.000 2.178 76 A HA -0.027 4.293 4.320 -0.000 0.000 0.211 76 A C 0.917 178.115 177.584 -0.644 0.000 1.157 76 A CA 0.507 52.281 52.037 -0.438 0.000 0.780 76 A CB -0.372 18.302 19.000 -0.544 0.000 0.828 76 A HN 0.540 nan 8.150 nan 0.000 0.476 77 H N -0.581 118.443 119.070 -0.077 0.000 2.676 77 H HA 0.291 4.847 4.556 -0.000 0.000 0.238 77 H C 0.828 176.125 175.328 -0.052 0.000 1.276 77 H CA -0.376 55.628 56.048 -0.073 0.000 0.983 77 H CB -0.046 29.649 29.762 -0.111 0.000 2.000 77 H HN 0.294 nan 8.280 nan 0.000 0.584 78 L N 0.661 121.885 121.223 0.001 0.000 2.127 78 L HA -0.191 4.148 4.340 -0.000 0.000 0.211 78 L C 2.165 179.045 176.870 0.017 0.000 1.089 78 L CA 1.644 56.483 54.840 -0.003 0.000 0.757 78 L CB -0.054 41.971 42.059 -0.056 0.000 0.899 78 L HN 0.341 nan 8.230 nan 0.000 0.434 79 D N -1.611 118.802 120.400 0.022 0.000 2.355 79 D HA -0.142 4.497 4.640 -0.000 0.000 0.218 79 D C 0.764 177.074 176.300 0.016 0.000 1.004 79 D CA 0.454 54.468 54.000 0.024 0.000 0.880 79 D CB -0.218 40.597 40.800 0.025 0.000 0.911 79 D HN 0.224 nan 8.370 nan 0.000 0.528 80 N N 0.035 118.749 118.700 0.024 0.000 2.646 80 N HA 0.156 4.896 4.740 -0.000 0.000 0.296 80 N C 0.791 176.296 175.510 -0.009 0.000 1.886 80 N CA -0.218 52.827 53.050 -0.009 0.000 0.855 80 N CB 0.058 38.529 38.487 -0.027 0.000 1.336 80 N HN -0.026 nan 8.380 nan 0.000 0.496 81 L N 0.108 121.349 121.223 0.029 0.000 2.056 81 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 81 L C 1.995 178.928 176.870 0.104 0.000 1.078 81 L CA 1.056 55.965 54.840 0.114 0.000 0.749 81 L CB -0.104 42.029 42.059 0.123 0.000 0.901 81 L HN 0.274 nan 8.230 nan 0.000 0.433 82 K N -0.059 120.332 120.400 -0.015 0.000 2.147 82 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 82 K C 2.092 178.643 176.600 -0.082 0.000 1.049 82 K CA 1.249 57.478 56.287 -0.096 0.000 0.936 82 K CB -0.347 31.981 32.500 -0.286 0.000 0.722 82 K HN 0.406 nan 8.250 nan 0.000 0.446 83 G N 0.198 108.944 108.800 -0.091 0.000 2.396 83 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.214 83 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.214 83 G C 1.467 176.280 174.900 -0.145 0.000 1.166 83 G CA 0.871 45.909 45.100 -0.104 0.000 0.793 83 G HN 0.175 nan 8.290 nan 0.000 0.533 84 T N 1.019 115.449 114.554 -0.206 0.000 2.684 84 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 84 T C 1.591 176.009 174.700 -0.469 0.000 1.036 84 T CA 0.920 62.783 62.100 -0.394 0.000 1.148 84 T CB -0.286 68.286 68.868 -0.494 0.000 0.863 84 T HN 0.207 nan 8.240 nan 0.000 0.436 85 F N 0.839 120.715 119.950 -0.123 0.000 2.692 85 F HA 0.502 5.029 4.527 -0.000 0.000 0.303 85 F C 1.943 177.689 175.800 -0.089 0.000 1.114 85 F CA -0.711 57.214 58.000 -0.124 0.000 1.361 85 F CB -0.638 38.257 39.000 -0.175 0.000 1.063 85 F HN 0.088 nan 8.300 nan 0.000 0.550 86 A N 0.128 122.969 122.820 0.036 0.000 1.859 86 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 86 A C 2.361 179.974 177.584 0.048 0.000 1.198 86 A CA 2.700 54.761 52.037 0.040 0.000 0.629 86 A CB -1.201 17.799 19.000 -0.000 0.000 0.830 86 A HN 0.326 nan 8.150 nan 0.000 0.446 87 T N 0.416 114.983 114.554 0.023 0.000 2.720 87 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 87 T C 1.816 176.559 174.700 0.071 0.000 1.037 87 T CA 1.486 63.603 62.100 0.029 0.000 1.144 87 T CB -0.386 68.482 68.868 0.000 0.000 0.864 87 T HN 0.345 nan 8.240 nan 0.000 0.444 88 L N 0.728 122.019 121.223 0.114 0.000 2.093 88 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 88 L C 2.898 179.895 176.870 0.212 0.000 1.085 88 L CA 0.954 55.919 54.840 0.208 0.000 0.755 88 L CB -0.543 41.673 42.059 0.261 0.000 0.904 88 L HN 0.304 nan 8.230 nan 0.000 0.435 89 S N -0.277 115.484 115.700 0.101 0.000 2.356 89 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 89 S C 1.934 176.591 174.600 0.094 0.000 1.032 89 S CA 1.667 59.900 58.200 0.055 0.000 1.005 89 S CB -0.090 63.147 63.200 0.061 0.000 0.867 89 S HN 0.439 nan 8.310 nan 0.000 0.449 90 E N -0.034 120.212 120.200 0.077 0.000 2.077 90 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 90 E C 2.132 178.747 176.600 0.025 0.000 0.989 90 E CA 1.372 57.800 56.400 0.047 0.000 0.800 90 E CB -0.268 29.453 29.700 0.034 0.000 0.746 90 E HN 0.484 nan 8.360 nan 0.000 0.452 91 L N 0.937 122.180 121.223 0.033 0.000 1.989 91 L HA -0.112 4.227 4.340 -0.000 0.000 0.211 91 L C 0.811 177.618 176.870 -0.104 0.000 1.071 91 L CA 1.778 56.588 54.840 -0.050 0.000 0.749 91 L CB -0.752 41.264 42.059 -0.072 0.000 0.890 91 L HN 0.128 nan 8.230 nan 0.000 0.431 95 K N 0.653 120.857 120.400 -0.326 0.000 2.190 95 K HA 0.338 4.658 4.320 -0.000 0.000 0.202 95 K C 2.049 178.474 176.600 -0.291 0.000 1.045 95 K CA 0.322 56.451 56.287 -0.263 0.000 0.976 95 K CB 0.981 33.409 32.500 -0.121 0.000 0.849 95 K HN 0.008 nan 8.250 nan 0.000 0.468 96 L N -0.110 120.973 121.223 -0.233 0.000 2.307 96 L HA 0.094 4.434 4.340 -0.000 0.000 0.211 96 L C -0.166 176.768 176.870 0.108 0.000 1.099 96 L CA 0.420 55.237 54.840 -0.039 0.000 0.816 96 L CB -0.443 41.581 42.059 -0.058 0.000 0.952 96 L HN 0.359 nan 8.230 nan 0.000 0.455 97 H N -1.700 117.454 119.070 0.139 0.000 2.826 97 H HA -0.106 4.450 4.556 -0.000 0.000 0.306 97 H C -0.282 175.151 175.328 0.175 0.000 1.235 97 H CA -0.232 55.903 56.048 0.145 0.000 1.150 97 H CB -1.918 27.920 29.762 0.127 0.000 1.409 97 H HN 0.016 nan 8.280 nan 0.000 0.420 98 V N 0.851 120.837 119.914 0.120 0.000 2.508 98 V HA -0.003 4.117 4.120 -0.000 0.000 0.281 98 V C 1.024 177.026 176.094 -0.153 0.000 1.041 98 V CA 0.097 62.312 62.300 -0.142 0.000 1.016 98 V CB 1.158 32.821 31.823 -0.267 0.000 0.984 98 V HN 0.397 nan 8.190 nan 0.000 0.478 99 D N 6.172 126.489 120.400 -0.139 0.000 2.424 99 D HA 0.164 4.804 4.640 -0.000 0.000 0.244 99 D C -1.495 174.508 176.300 -0.495 0.000 1.134 99 D CA -1.164 52.727 54.000 -0.182 0.000 0.881 99 D CB 1.513 42.267 40.800 -0.077 0.000 1.191 99 D HN 0.283 nan 8.370 nan 0.000 0.445 100 P HA -0.166 nan 4.420 nan 0.000 0.218 100 P C 0.853 177.896 177.300 -0.429 0.000 1.146 100 P CA 0.787 63.547 63.100 -0.567 0.000 0.813 100 P CB 0.209 31.851 31.700 -0.096 0.000 0.778 101 E N 0.056 120.101 120.200 -0.258 0.000 2.160 101 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 101 E C 1.678 178.177 176.600 -0.169 0.000 0.991 101 E CA 1.254 57.564 56.400 -0.150 0.000 0.810 101 E CB -0.958 28.689 29.700 -0.088 0.000 0.742 101 E HN 0.184 nan 8.360 nan 0.000 0.466 102 N N -0.314 118.227 118.700 -0.265 0.000 2.309 102 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 102 N C 1.322 176.761 175.510 -0.119 0.000 1.018 102 N CA 0.910 53.844 53.050 -0.193 0.000 0.876 102 N CB -0.265 38.117 38.487 -0.175 0.000 0.972 102 N HN 0.249 nan 8.380 nan 0.000 0.434 103 F N 1.340 121.259 119.950 -0.051 0.000 2.186 103 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 103 F C 2.496 178.280 175.800 -0.026 0.000 1.090 103 F CA 0.414 58.374 58.000 -0.066 0.000 1.307 103 F CB -0.717 38.211 39.000 -0.120 0.000 1.019 103 F HN -0.109 nan 8.300 nan 0.000 0.489 104 R N 0.381 120.950 120.500 0.115 0.000 2.075 104 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 104 R C 2.246 178.569 176.300 0.039 0.000 1.126 104 R CA 0.977 57.120 56.100 0.072 0.000 0.963 104 R CB -0.620 29.698 30.300 0.030 0.000 0.858 104 R HN 0.263 nan 8.270 nan 0.000 0.435 105 L N -0.037 121.163 121.223 -0.039 0.000 2.017 105 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 105 L C 2.234 179.110 176.870 0.011 0.000 1.073 105 L CA 0.861 55.627 54.840 -0.124 0.000 0.745 105 L CB -0.578 41.225 42.059 -0.427 0.000 0.894 105 L HN 0.233 nan 8.230 nan 0.000 0.432 106 L N 0.475 121.735 121.223 0.063 0.000 2.042 106 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 106 L C 2.349 179.289 176.870 0.117 0.000 1.076 106 L CA 2.166 57.077 54.840 0.119 0.000 0.749 106 L CB -1.181 40.986 42.059 0.179 0.000 0.893 106 L HN 0.149 nan 8.230 nan 0.000 0.432 107 G N -0.933 107.963 108.800 0.159 0.000 2.418 107 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 107 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 107 G C 1.448 176.394 174.900 0.078 0.000 1.158 107 G CA 1.023 46.216 45.100 0.154 0.000 0.771 107 G HN 0.590 nan 8.290 nan 0.000 0.545 108 N N -0.221 118.528 118.700 0.081 0.000 2.142 108 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 108 N C 2.201 177.742 175.510 0.051 0.000 1.023 108 N CA 0.815 53.911 53.050 0.077 0.000 0.852 108 N CB -0.021 38.520 38.487 0.089 0.000 0.998 108 N HN 0.166 nan 8.380 nan 0.000 0.424 109 V N 1.482 121.431 119.914 0.057 0.000 2.427 109 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 109 V C 2.192 178.244 176.094 -0.070 0.000 1.051 109 V CA 1.065 63.375 62.300 0.018 0.000 1.048 109 V CB -0.449 31.411 31.823 0.062 0.000 0.666 109 V HN 0.303 nan 8.190 nan 0.000 0.456 110 L N 0.094 121.264 121.223 -0.089 0.000 2.042 110 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 110 L C 2.335 179.083 176.870 -0.202 0.000 1.076 110 L CA 1.899 56.630 54.840 -0.181 0.000 0.749 110 L CB -0.533 41.349 42.059 -0.294 0.000 0.893 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -1.192 118.647 119.914 -0.125 0.000 2.343 111 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 111 V C 2.632 178.567 176.094 -0.266 0.000 1.051 111 V CA 1.846 64.064 62.300 -0.136 0.000 1.036 111 V CB -0.751 31.121 31.823 0.082 0.000 0.654 111 V HN 0.658 nan 8.190 nan 0.000 0.451 112 C N -0.722 118.485 119.300 -0.156 0.000 2.425 112 C HA -0.098 4.361 4.460 -0.000 0.000 0.277 112 C C 2.738 177.600 174.990 -0.214 0.000 1.280 112 C CA 0.850 59.782 59.018 -0.142 0.000 1.744 112 C CB -0.781 26.912 27.740 -0.078 0.000 1.989 112 C HN 0.449 nan 8.230 nan 0.000 0.491 113 V N 0.996 120.747 119.914 -0.272 0.000 2.358 113 V HA -0.200 3.919 4.120 -0.000 0.000 0.246 113 V C 2.304 178.117 176.094 -0.468 0.000 1.047 113 V CA 1.795 63.871 62.300 -0.374 0.000 1.035 113 V CB -0.604 30.982 31.823 -0.394 0.000 0.658 113 V HN 0.546 nan 8.190 nan 0.000 0.452 114 L N 0.190 121.120 121.223 -0.488 0.000 2.046 114 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 114 L C 2.784 179.330 176.870 -0.539 0.000 1.077 114 L CA 1.583 56.139 54.840 -0.475 0.000 0.747 114 L CB -0.936 40.725 42.059 -0.664 0.000 0.896 114 L HN 0.348 nan 8.230 nan 0.000 0.432 115 A N -0.780 121.548 122.820 -0.820 0.000 1.908 115 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 115 A C 2.318 179.828 177.584 -0.122 0.000 1.181 115 A CA 1.888 53.651 52.037 -0.458 0.000 0.627 115 A CB -1.021 17.832 19.000 -0.244 0.000 0.818 115 A HN 0.527 nan 8.150 nan 0.000 0.445 116 H N -1.122 117.828 119.070 -0.200 0.000 2.353 116 H HA -0.152 4.403 4.556 -0.000 0.000 0.300 116 H C 1.906 177.208 175.328 -0.044 0.000 1.090 116 H CA 2.111 58.105 56.048 -0.090 0.000 1.327 116 H CB -0.209 29.507 29.762 -0.076 0.000 1.383 116 H HN 0.772 nan 8.280 nan 0.000 0.508 117 H N -1.836 117.024 119.070 -0.351 0.000 2.448 117 H HA -0.038 4.517 4.556 -0.000 0.000 0.292 117 H C 0.935 175.714 175.328 -0.915 0.000 1.035 117 H CA 0.650 56.279 56.048 -0.698 0.000 1.349 117 H CB 0.321 29.503 29.762 -0.966 0.000 1.425 117 H HN 0.295 nan 8.280 nan 0.000 0.539 118 F N -0.280 119.681 119.950 0.017 0.000 2.682 118 F HA 0.238 4.765 4.527 -0.000 0.000 0.308 118 F C 1.980 177.813 175.800 0.056 0.000 1.093 118 F CA 0.293 58.315 58.000 0.037 0.000 1.244 118 F CB 0.194 39.244 39.000 0.082 0.000 1.052 118 F HN 0.127 nan 8.300 nan 0.000 0.573 119 G N 2.599 111.466 108.800 0.112 0.000 2.714 119 G HA2 -0.512 3.447 3.960 -0.000 0.000 0.368 119 G HA3 -0.512 3.447 3.960 -0.000 0.000 0.368 119 G C 1.870 176.868 174.900 0.164 0.000 1.034 119 G CA 1.732 46.890 45.100 0.097 0.000 0.867 119 G HN 0.347 nan 8.290 nan 0.000 0.751 120 K N 1.513 121.985 120.400 0.119 0.000 2.152 120 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 120 K C 2.089 178.766 176.600 0.127 0.000 1.048 120 K CA 2.274 58.624 56.287 0.105 0.000 0.933 120 K CB -0.533 32.008 32.500 0.069 0.000 0.721 120 K HN 0.718 nan 8.250 nan 0.000 0.447 121 E N -0.068 120.238 120.200 0.177 0.000 2.216 121 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 121 E C 0.229 176.943 176.600 0.191 0.000 0.988 121 E CA 0.189 56.690 56.400 0.168 0.000 0.834 121 E CB -0.165 29.647 29.700 0.186 0.000 0.772 121 E HN 0.194 nan 8.360 nan 0.000 0.479 122 F N 3.247 123.260 119.950 0.105 0.000 2.666 122 F HA 0.032 4.559 4.527 -0.000 0.000 0.362 122 F C 0.582 176.426 175.800 0.074 0.000 1.190 122 F CA -0.324 57.732 58.000 0.092 0.000 1.328 122 F CB -0.483 38.580 39.000 0.105 0.000 1.682 122 F HN -0.194 nan 8.300 nan 0.000 0.623 123 T N 0.608 115.109 114.554 -0.089 0.000 2.813 123 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 123 T C -1.520 173.080 174.700 -0.167 0.000 1.036 123 T CA -1.476 60.579 62.100 -0.075 0.000 1.044 123 T CB 1.151 69.994 68.868 -0.042 0.000 0.993 123 T HN 0.107 nan 8.240 nan 0.000 0.535 124 P HA -0.056 nan 4.420 nan 0.000 0.215 124 P C -1.459 175.783 177.300 -0.096 0.000 1.163 124 P CA 1.452 64.513 63.100 -0.066 0.000 0.894 124 P CB -1.141 30.547 31.700 -0.019 0.000 0.791 125 P HA -0.095 nan 4.420 nan 0.000 0.217 125 P C 1.558 178.789 177.300 -0.115 0.000 1.150 125 P CA 1.048 64.102 63.100 -0.077 0.000 0.832 125 P CB -0.439 31.228 31.700 -0.055 0.000 0.787 126 V N -0.067 119.740 119.914 -0.179 0.000 2.427 126 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 126 V C 2.716 178.629 176.094 -0.301 0.000 1.051 126 V CA 1.765 63.935 62.300 -0.217 0.000 1.048 126 V CB -1.199 30.473 31.823 -0.252 0.000 0.666 126 V HN 0.186 nan 8.190 nan 0.000 0.456 127 Q N 0.112 119.602 119.800 -0.518 0.000 2.084 127 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 127 Q C 2.277 178.260 176.000 -0.028 0.000 0.978 127 Q CA 1.950 57.533 55.803 -0.367 0.000 0.844 127 Q CB -0.260 28.360 28.738 -0.197 0.000 0.898 127 Q HN 0.615 nan 8.270 nan 0.000 0.426 128 A N 0.870 123.661 122.820 -0.048 0.000 1.908 128 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 128 A C 2.280 179.860 177.584 -0.006 0.000 1.181 128 A CA 1.860 53.893 52.037 -0.007 0.000 0.627 128 A CB -0.976 18.012 19.000 -0.020 0.000 0.818 128 A HN 0.574 nan 8.150 nan 0.000 0.445 129 A N -1.754 121.040 122.820 -0.044 0.000 1.898 129 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 129 A C 2.091 179.608 177.584 -0.112 0.000 1.181 129 A CA 1.521 53.497 52.037 -0.100 0.000 0.620 129 A CB -0.775 18.127 19.000 -0.163 0.000 0.819 129 A HN 0.562 nan 8.150 nan 0.000 0.442 130 Y N 0.375 120.675 120.300 -0.001 0.000 2.293 130 Y HA -0.178 4.371 4.550 -0.000 0.000 0.291 130 Y C 2.794 178.743 175.900 0.082 0.000 1.137 130 Y CA 1.659 59.802 58.100 0.073 0.000 1.202 130 Y CB 0.004 38.588 38.460 0.207 0.000 0.990 130 Y HN 0.341 nan 8.280 nan 0.000 0.537 131 Q N 0.381 120.301 119.800 0.199 0.000 2.119 131 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 131 Q C 1.994 178.049 176.000 0.092 0.000 0.972 131 Q CA 1.259 57.150 55.803 0.147 0.000 0.847 131 Q CB -0.275 28.531 28.738 0.113 0.000 0.903 131 Q HN 0.514 nan 8.270 nan 0.000 0.433 132 K N 0.186 120.614 120.400 0.046 0.000 2.057 132 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 132 K C 2.252 178.860 176.600 0.014 0.000 1.049 132 K CA 1.246 57.544 56.287 0.018 0.000 0.931 132 K CB -0.171 32.321 32.500 -0.013 0.000 0.714 132 K HN -0.017 nan 8.250 nan 0.000 0.440 133 V N 1.598 121.512 119.914 0.000 0.000 2.261 133 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 133 V C 2.447 178.592 176.094 0.085 0.000 1.047 133 V CA 2.049 64.351 62.300 0.003 0.000 1.015 133 V CB -0.558 31.225 31.823 -0.068 0.000 0.642 133 V HN 0.297 nan 8.190 nan 0.000 0.446 134 V N -0.626 119.388 119.914 0.166 0.000 2.626 134 V HA -0.079 4.040 4.120 -0.000 0.000 0.252 134 V C 2.342 178.508 176.094 0.120 0.000 1.067 134 V CA 1.919 64.357 62.300 0.230 0.000 1.081 134 V CB -0.964 31.022 31.823 0.272 0.000 0.686 134 V HN 0.386 nan 8.190 nan 0.000 0.468 135 A N 1.163 124.031 122.820 0.081 0.000 1.929 135 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 135 A C 2.388 179.978 177.584 0.010 0.000 1.176 135 A CA 1.597 53.663 52.037 0.049 0.000 0.628 135 A CB -1.427 17.602 19.000 0.048 0.000 0.816 135 A HN 0.707 nan 8.150 nan 0.000 0.444 136 G N -0.349 108.451 108.800 0.001 0.000 2.440 136 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 136 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 136 G C 1.504 176.347 174.900 -0.095 0.000 1.154 136 G CA 1.334 46.418 45.100 -0.026 0.000 0.767 136 G HN 0.307 nan 8.290 nan 0.000 0.552 137 V N 1.497 121.315 119.914 -0.160 0.000 2.307 137 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 137 V C 3.325 179.138 176.094 -0.468 0.000 1.045 137 V CA 1.979 64.008 62.300 -0.452 0.000 1.024 137 V CB -0.855 30.616 31.823 -0.587 0.000 0.651 137 V HN 0.476 nan 8.190 nan 0.000 0.449 138 A N 0.412 123.099 122.820 -0.221 0.000 1.902 138 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 138 A C 2.069 179.614 177.584 -0.065 0.000 1.181 138 A CA 2.049 54.023 52.037 -0.105 0.000 0.623 138 A CB -0.664 18.371 19.000 0.059 0.000 0.818 138 A HN 0.586 nan 8.150 nan 0.000 0.443 139 N N 0.413 119.084 118.700 -0.048 0.000 2.166 139 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 139 N C 1.857 177.359 175.510 -0.013 0.000 1.019 139 N CA 1.552 54.603 53.050 0.003 0.000 0.856 139 N CB -0.557 37.937 38.487 0.012 0.000 0.993 139 N HN 0.474 nan 8.380 nan 0.000 0.426 140 A N 1.039 123.795 122.820 -0.106 0.000 1.930 140 A HA 0.005 4.324 4.320 -0.000 0.000 0.217 140 A C 2.362 179.882 177.584 -0.107 0.000 1.175 140 A CA 0.726 52.715 52.037 -0.081 0.000 0.627 140 A CB -0.605 18.364 19.000 -0.052 0.000 0.815 140 A HN 0.195 nan 8.150 nan 0.000 0.443 141 L N -0.956 120.062 121.223 -0.341 0.000 2.093 141 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 141 L C 2.794 179.532 176.870 -0.220 0.000 1.085 141 L CA 1.031 55.563 54.840 -0.512 0.000 0.755 141 L CB -0.349 40.982 42.059 -1.215 0.000 0.904 141 L HN 0.446 nan 8.230 nan 0.000 0.435 142 A N -1.747 121.083 122.820 0.015 0.000 2.238 142 A HA -0.174 4.146 4.320 -0.000 0.000 0.208 142 A C 1.804 179.472 177.584 0.140 0.000 1.177 142 A CA 0.499 52.672 52.037 0.227 0.000 0.804 142 A CB -0.674 18.476 19.000 0.250 0.000 0.823 142 A HN 0.432 nan 8.150 nan 0.000 0.482 143 H N 0.245 119.331 119.070 0.026 0.000 2.353 143 H HA -0.037 4.519 4.556 -0.000 0.000 0.298 143 H C 1.171 176.523 175.328 0.039 0.000 1.103 143 H CA 2.090 58.153 56.048 0.025 0.000 1.293 143 H CB -0.068 29.701 29.762 0.011 0.000 1.372 143 H HN 0.404 nan 8.280 nan 0.000 0.501 144 K N 0.000 120.423 120.400 0.038 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.289 56.287 0.003 0.000 0.838 144 K CB 0.000 32.534 32.500 0.057 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543