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 3e6q_1_I DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXPHLV IEATANLRLE TSPGELLEQA NAALFASGQF GEADIKSRFV DATA SEQUENCE TLEAYRQGTA AVERAYLHAC LSILDGRDAA TRQALGESLC EVLAGAVAGG DATA SEQUENCE GEEGVQVSVE VREXERASYA KRVVAR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.732 176.870 -0.230 0.000 1.165 -4 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 -4 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 -3 Y N 5.109 125.524 120.300 0.192 0.000 2.360 -3 Y HA 0.777 5.327 4.550 -0.001 0.000 0.337 -3 Y C -0.129 175.965 175.900 0.324 0.000 1.039 -3 Y CA -0.571 57.657 58.100 0.214 0.000 1.109 -3 Y CB 1.602 40.127 38.460 0.109 0.000 1.201 -3 Y HN 0.442 nan 8.280 nan 0.000 0.458 -2 F N -1.068 118.993 119.950 0.185 0.000 2.654 -2 F HA 0.470 4.996 4.527 -0.001 0.000 0.308 -2 F C 0.058 175.944 175.800 0.143 0.000 1.108 -2 F CA -1.089 56.994 58.000 0.137 0.000 0.957 -2 F CB 1.588 40.640 39.000 0.087 0.000 1.309 -2 F HN 0.389 nan 8.300 nan 0.000 0.446 -1 Q N 1.960 121.793 119.800 0.054 0.000 2.137 -1 Q HA 0.328 4.667 4.340 -0.001 0.000 0.198 -1 Q C 1.074 177.024 176.000 -0.084 0.000 0.960 -1 Q CA 0.975 56.760 55.803 -0.031 0.000 0.847 -1 Q CB -0.087 28.709 28.738 0.096 0.000 0.915 -1 Q HN 1.186 nan 8.270 nan 0.000 0.448 3 H N 0.584 119.589 119.070 -0.108 0.000 2.476 3 H HA 0.549 5.105 4.556 -0.000 0.000 0.328 3 H C -0.793 174.498 175.328 -0.063 0.000 1.073 3 H CA -0.503 55.516 56.048 -0.048 0.000 1.229 3 H CB 2.538 32.304 29.762 0.005 0.000 1.432 3 H HN 0.265 nan 8.280 nan 0.000 0.477 4 L N 4.444 125.696 121.223 0.048 0.000 2.349 4 L HA 0.348 4.687 4.340 -0.001 0.000 0.278 4 L C -1.306 175.587 176.870 0.039 0.000 0.996 4 L CA -0.640 54.209 54.840 0.014 0.000 0.825 4 L CB 1.450 43.497 42.059 -0.021 0.000 1.243 4 L HN 0.277 nan 8.230 nan 0.000 0.412 5 V N 6.792 126.719 119.914 0.021 0.000 2.378 5 V HA 0.487 4.607 4.120 -0.001 0.000 0.288 5 V C 0.055 176.141 176.094 -0.014 0.000 1.016 5 V CA -0.377 61.934 62.300 0.018 0.000 0.840 5 V CB 1.358 33.193 31.823 0.021 0.000 0.994 5 V HN 0.613 nan 8.190 nan 0.000 0.431 6 I N 4.385 124.956 120.570 0.002 0.000 2.354 6 I HA 0.479 4.649 4.170 -0.001 0.000 0.292 6 I C 0.071 176.093 176.117 -0.159 0.000 0.989 6 I CA -0.320 60.969 61.300 -0.018 0.000 1.188 6 I CB 1.556 39.640 38.000 0.140 0.000 1.342 6 I HN 0.589 nan 8.210 nan 0.000 0.457 7 E N 5.133 125.256 120.200 -0.128 0.000 2.187 7 E HA 0.735 5.085 4.350 -0.001 0.000 0.268 7 E C -0.991 175.467 176.600 -0.237 0.000 0.896 7 E CA -0.806 55.476 56.400 -0.197 0.000 0.766 7 E CB 2.358 32.057 29.700 -0.001 0.000 1.142 7 E HN 0.681 nan 8.360 nan 0.000 0.408 8 A N 2.112 124.671 122.820 -0.435 0.000 2.374 8 A HA 0.493 4.813 4.320 -0.001 0.000 0.305 8 A C -0.012 177.294 177.584 -0.462 0.000 1.053 8 A CA -0.883 50.939 52.037 -0.359 0.000 0.726 8 A CB 0.986 19.835 19.000 -0.252 0.000 1.229 8 A HN 0.617 nan 8.150 nan 0.000 0.431 9 T N 0.102 114.247 114.554 -0.682 0.000 2.932 9 T HA 0.402 4.752 4.350 -0.001 0.000 0.312 9 T C 1.335 175.682 174.700 -0.588 0.000 1.071 9 T CA 0.132 61.625 62.100 -1.012 0.000 1.128 9 T CB 1.127 69.019 68.868 -1.627 0.000 0.984 9 T HN 1.412 nan 8.240 nan 0.000 0.549 10 A N 2.597 125.157 122.820 -0.433 0.000 2.070 10 A HA -0.095 4.225 4.320 -0.001 0.000 0.220 10 A C 2.163 179.717 177.584 -0.050 0.000 1.159 10 A CA 1.256 53.238 52.037 -0.092 0.000 0.656 10 A CB -0.807 18.245 19.000 0.087 0.000 0.800 10 A HN 0.963 nan 8.150 nan 0.000 0.453 11 N N -0.354 118.296 118.700 -0.084 0.000 2.398 11 N HA 0.050 4.789 4.740 -0.001 0.000 0.188 11 N C 0.236 175.718 175.510 -0.047 0.000 1.122 11 N CA -0.122 52.922 53.050 -0.010 0.000 0.866 11 N CB -0.583 37.950 38.487 0.076 0.000 0.970 11 N HN 0.332 nan 8.380 nan 0.000 0.462 12 L N 1.739 122.901 121.223 -0.102 0.000 2.410 12 L HA 0.204 4.544 4.340 -0.001 0.000 0.273 12 L C -0.076 176.791 176.870 -0.006 0.000 1.152 12 L CA -0.020 54.784 54.840 -0.060 0.000 0.855 12 L CB 0.390 42.403 42.059 -0.077 0.000 1.129 12 L HN 0.061 nan 8.230 nan 0.000 0.463 13 R N 6.024 126.526 120.500 0.004 0.000 2.338 13 R HA 0.579 4.918 4.340 -0.001 0.000 0.317 13 R C -1.076 175.231 176.300 0.012 0.000 0.968 13 R CA -0.689 55.417 56.100 0.010 0.000 0.849 13 R CB 1.057 31.362 30.300 0.008 0.000 1.128 13 R HN 0.606 nan 8.270 nan 0.000 0.448 14 L N 1.873 123.100 121.223 0.007 0.000 2.334 14 L HA 0.329 4.669 4.340 -0.001 0.000 0.270 14 L C 1.110 177.971 176.870 -0.015 0.000 1.018 14 L CA -0.538 54.300 54.840 -0.004 0.000 0.811 14 L CB 1.728 43.772 42.059 -0.024 0.000 1.271 14 L HN 0.642 nan 8.230 nan 0.000 0.443 15 E N -0.095 120.096 120.200 -0.016 0.000 2.478 15 E HA -0.005 4.345 4.350 -0.001 0.000 0.194 15 E C 0.038 176.621 176.600 -0.029 0.000 1.045 15 E CA 0.338 56.728 56.400 -0.017 0.000 0.868 15 E CB 0.393 30.087 29.700 -0.010 0.000 0.885 15 E HN 0.736 nan 8.360 nan 0.000 0.505 16 T N -1.549 112.977 114.554 -0.046 0.000 2.930 16 T HA 0.396 4.746 4.350 -0.001 0.000 0.290 16 T C 0.248 174.891 174.700 -0.095 0.000 1.052 16 T CA -0.979 61.082 62.100 -0.065 0.000 1.017 16 T CB 1.852 70.676 68.868 -0.073 0.000 1.137 16 T HN -0.013 nan 8.240 nan 0.000 0.511 17 S N 0.927 116.567 115.700 -0.100 0.000 2.589 17 S HA 0.259 4.729 4.470 -0.001 0.000 0.265 17 S C -1.799 172.662 174.600 -0.232 0.000 1.342 17 S CA -0.864 57.256 58.200 -0.133 0.000 1.005 17 S CB 0.061 63.201 63.200 -0.099 0.000 0.909 17 S HN 0.566 nan 8.310 nan 0.000 0.555 18 P HA 0.023 nan 4.420 nan 0.000 0.216 18 P C 1.762 178.850 177.300 -0.352 0.000 1.150 18 P CA 1.524 64.253 63.100 -0.618 0.000 0.837 18 P CB -0.478 30.819 31.700 -0.672 0.000 0.786 19 G N 0.155 108.835 108.800 -0.199 0.000 2.440 19 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 19 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 19 G C 1.459 176.298 174.900 -0.101 0.000 1.154 19 G CA 0.782 45.813 45.100 -0.116 0.000 0.767 19 G HN 0.283 nan 8.290 nan 0.000 0.552 20 E N -0.415 119.722 120.200 -0.106 0.000 2.077 20 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 20 E C 2.379 178.930 176.600 -0.082 0.000 0.989 20 E CA 0.718 57.070 56.400 -0.079 0.000 0.800 20 E CB -0.174 29.484 29.700 -0.070 0.000 0.746 20 E HN 0.336 nan 8.360 nan 0.000 0.452 21 L N 0.973 122.118 121.223 -0.129 0.000 2.017 21 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 21 L C 2.006 178.839 176.870 -0.062 0.000 1.073 21 L CA 1.553 56.329 54.840 -0.107 0.000 0.745 21 L CB -0.374 41.577 42.059 -0.181 0.000 0.894 21 L HN 0.122 nan 8.230 nan 0.000 0.432 22 L N -0.552 120.624 121.223 -0.079 0.000 2.042 22 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 22 L C 2.608 179.469 176.870 -0.015 0.000 1.076 22 L CA 1.809 56.635 54.840 -0.024 0.000 0.749 22 L CB -0.665 41.382 42.059 -0.019 0.000 0.893 22 L HN 0.445 nan 8.230 nan 0.000 0.432 23 E N 0.059 120.243 120.200 -0.027 0.000 2.058 23 E HA -0.294 4.056 4.350 -0.001 0.000 0.194 23 E C 2.192 178.793 176.600 0.001 0.000 0.997 23 E CA 1.631 58.021 56.400 -0.016 0.000 0.801 23 E CB 0.013 29.699 29.700 -0.024 0.000 0.746 23 E HN 0.535 nan 8.360 nan 0.000 0.450 24 Q N -0.161 119.637 119.800 -0.003 0.000 2.119 24 Q HA -0.104 4.236 4.340 -0.001 0.000 0.201 24 Q C 2.151 178.167 176.000 0.027 0.000 0.972 24 Q CA 1.231 57.041 55.803 0.012 0.000 0.847 24 Q CB -0.110 28.629 28.738 0.002 0.000 0.903 24 Q HN 0.334 nan 8.270 nan 0.000 0.433 25 A N 1.551 124.385 122.820 0.022 0.000 1.877 25 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 25 A C 1.759 179.372 177.584 0.048 0.000 1.186 25 A CA 1.740 53.797 52.037 0.033 0.000 0.620 25 A CB -0.523 18.495 19.000 0.029 0.000 0.822 25 A HN 0.279 nan 8.150 nan 0.000 0.443 26 N N 0.467 119.191 118.700 0.039 0.000 2.120 26 N HA -0.067 4.673 4.740 -0.001 0.000 0.188 26 N C 1.821 177.399 175.510 0.115 0.000 1.024 26 N CA 1.586 54.668 53.050 0.053 0.000 0.852 26 N CB -0.610 37.887 38.487 0.016 0.000 1.003 26 N HN 0.468 nan 8.380 nan 0.000 0.424 27 A N 0.776 123.655 122.820 0.098 0.000 1.902 27 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 27 A C 2.323 180.003 177.584 0.161 0.000 1.181 27 A CA 1.938 54.061 52.037 0.143 0.000 0.623 27 A CB -0.913 18.140 19.000 0.089 0.000 0.818 27 A HN 0.313 nan 8.150 nan 0.000 0.443 28 A N -0.233 122.654 122.820 0.112 0.000 1.877 28 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 28 A C 2.177 179.841 177.584 0.133 0.000 1.186 28 A CA 1.477 53.572 52.037 0.096 0.000 0.620 28 A CB -0.646 18.396 19.000 0.069 0.000 0.822 28 A HN 0.467 nan 8.150 nan 0.000 0.443 29 L N -2.121 119.207 121.223 0.174 0.000 2.042 29 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 29 L C 2.496 179.597 176.870 0.385 0.000 1.076 29 L CA 1.679 56.689 54.840 0.284 0.000 0.749 29 L CB -0.525 41.654 42.059 0.200 0.000 0.893 29 L HN 0.492 nan 8.230 nan 0.000 0.432 30 F N 0.763 120.816 119.950 0.172 0.000 2.186 30 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 30 F C 2.393 178.238 175.800 0.076 0.000 1.090 30 F CA 0.885 58.971 58.000 0.143 0.000 1.307 30 F CB -0.319 38.736 39.000 0.091 0.000 1.019 30 F HN -0.012 nan 8.300 nan 0.000 0.489 31 A N -0.333 122.482 122.820 -0.010 0.000 2.070 31 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 31 A C 2.335 179.828 177.584 -0.152 0.000 1.159 31 A CA 1.683 53.654 52.037 -0.110 0.000 0.656 31 A CB -1.334 17.664 19.000 -0.003 0.000 0.800 31 A HN 0.502 nan 8.150 nan 0.000 0.453 32 S N -1.199 114.433 115.700 -0.113 0.000 2.442 32 S HA 0.194 4.663 4.470 -0.001 0.000 0.236 32 S C 1.655 176.104 174.600 -0.252 0.000 1.007 32 S CA 1.377 59.487 58.200 -0.150 0.000 0.965 32 S CB -0.830 62.296 63.200 -0.124 0.000 0.773 32 S HN 1.991 nan 8.310 nan 0.000 0.504 33 G N 0.599 109.195 108.800 -0.341 0.000 2.155 33 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 33 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 33 G C 0.707 175.388 174.900 -0.364 0.000 0.983 33 G CA 0.522 45.408 45.100 -0.357 0.000 0.676 33 G HN 0.542 nan 8.290 nan 0.000 0.528 34 Q N -1.364 118.097 119.800 -0.564 0.000 2.352 34 Q HA 0.367 4.707 4.340 -0.001 0.000 0.212 34 Q C 0.298 175.849 176.000 -0.749 0.000 0.888 34 Q CA 0.673 56.005 55.803 -0.784 0.000 0.934 34 Q CB 0.444 28.454 28.738 -1.213 0.000 1.093 34 Q HN 0.564 nan 8.270 nan 0.000 0.523 35 F N -0.416 119.545 119.950 0.019 0.000 2.577 35 F HA 0.627 5.154 4.527 -0.001 0.000 0.318 35 F C 0.915 176.845 175.800 0.216 0.000 1.065 35 F CA -1.844 56.216 58.000 0.100 0.000 0.929 35 F CB 0.930 39.999 39.000 0.115 0.000 1.237 35 F HN -0.196 nan 8.300 nan 0.000 0.468 36 G N 0.813 109.847 108.800 0.391 0.000 2.442 36 G HA2 0.140 4.100 3.960 -0.001 0.000 0.249 36 G HA3 0.140 4.100 3.960 -0.001 0.000 0.249 36 G C 0.763 175.841 174.900 0.297 0.000 1.263 36 G CA -0.228 45.070 45.100 0.330 0.000 0.846 36 G HN 0.760 nan 8.290 nan 0.000 0.555 37 E N 1.882 122.165 120.200 0.137 0.000 2.070 37 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 37 E C 2.401 178.931 176.600 -0.117 0.000 1.004 37 E CA 1.595 57.819 56.400 -0.293 0.000 0.805 37 E CB -0.137 29.216 29.700 -0.578 0.000 0.744 37 E HN 0.480 nan 8.360 nan 0.000 0.451 38 A N 0.519 123.318 122.820 -0.036 0.000 2.238 38 A HA -0.048 4.272 4.320 -0.001 0.000 0.208 38 A C 1.410 179.008 177.584 0.023 0.000 1.177 38 A CA 0.730 52.755 52.037 -0.020 0.000 0.804 38 A CB 0.031 19.022 19.000 -0.015 0.000 0.823 38 A HN 0.151 nan 8.150 nan 0.000 0.482 39 D N -0.303 120.136 120.400 0.065 0.000 2.348 39 D HA 0.116 4.755 4.640 -0.001 0.000 0.211 39 D C 0.254 176.524 176.300 -0.050 0.000 0.998 39 D CA 0.316 54.359 54.000 0.071 0.000 0.873 39 D CB 0.193 41.076 40.800 0.139 0.000 0.925 39 D HN 0.421 nan 8.370 nan 0.000 0.524 40 I N 1.807 122.340 120.570 -0.061 0.000 2.363 40 I HA 0.046 4.215 4.170 -0.001 0.000 0.292 40 I C 0.306 176.354 176.117 -0.115 0.000 1.075 40 I CA 0.220 61.438 61.300 -0.136 0.000 1.333 40 I CB 0.369 38.326 38.000 -0.071 0.000 1.415 40 I HN -0.479 nan 8.210 nan 0.000 0.502 41 K N 5.265 125.565 120.400 -0.166 0.000 2.449 41 K HA 0.496 4.816 4.320 -0.001 0.000 0.257 41 K C -0.905 175.683 176.600 -0.020 0.000 0.989 41 K CA -0.375 55.858 56.287 -0.090 0.000 0.916 41 K CB 1.643 34.065 32.500 -0.130 0.000 1.136 41 K HN 0.474 nan 8.250 nan 0.000 0.439 42 S N 2.746 118.452 115.700 0.010 0.000 2.566 42 S HA 0.579 5.049 4.470 -0.001 0.000 0.298 42 S C -0.875 173.765 174.600 0.067 0.000 1.083 42 S CA -1.103 57.119 58.200 0.037 0.000 0.978 42 S CB 1.444 64.657 63.200 0.022 0.000 1.073 42 S HN 0.597 nan 8.310 nan 0.000 0.491 43 R N 0.840 121.392 120.500 0.087 0.000 2.668 43 R HA 0.535 4.875 4.340 -0.001 0.000 0.272 43 R C -2.047 174.344 176.300 0.150 0.000 1.019 43 R CA -0.740 55.425 56.100 0.109 0.000 0.894 43 R CB 0.696 31.046 30.300 0.083 0.000 1.228 43 R HN 0.624 nan 8.270 nan 0.000 0.460 44 F N 1.816 121.770 119.950 0.006 0.000 2.427 44 F HA 0.514 5.041 4.527 -0.000 0.000 0.348 44 F C -1.205 174.596 175.800 0.002 0.000 1.125 44 F CA -0.745 57.255 58.000 0.000 0.000 0.989 44 F CB 1.685 40.682 39.000 -0.006 0.000 1.165 44 F HN 0.261 nan 8.300 nan 0.000 0.442 45 V N 5.015 124.660 119.914 -0.448 0.000 2.384 45 V HA 0.339 4.459 4.120 -0.001 0.000 0.287 45 V C -0.081 175.726 176.094 -0.479 0.000 1.020 45 V CA -0.654 61.460 62.300 -0.309 0.000 0.850 45 V CB 1.596 33.325 31.823 -0.157 0.000 0.987 45 V HN 0.794 nan 8.190 nan 0.000 0.436 46 T N 6.745 121.128 114.554 -0.285 0.000 2.780 46 T HA 0.486 4.835 4.350 -0.001 0.000 0.294 46 T C -0.028 174.588 174.700 -0.141 0.000 0.949 46 T CA -0.137 61.828 62.100 -0.226 0.000 1.074 46 T CB 0.378 69.214 68.868 -0.054 0.000 0.910 46 T HN 0.369 nan 8.240 nan 0.000 0.501 47 L N 3.916 125.037 121.223 -0.168 0.000 2.261 47 L HA 0.315 4.655 4.340 -0.001 0.000 0.289 47 L C 1.427 178.347 176.870 0.083 0.000 1.059 47 L CA -0.448 54.356 54.840 -0.060 0.000 0.816 47 L CB 0.751 42.740 42.059 -0.117 0.000 1.191 47 L HN 0.655 nan 8.230 nan 0.000 0.431 48 E N 2.569 122.839 120.200 0.117 0.000 2.385 48 E HA 0.118 4.467 4.350 -0.001 0.000 0.194 48 E C 0.374 177.063 176.600 0.149 0.000 1.013 48 E CA 0.159 56.652 56.400 0.155 0.000 0.866 48 E CB 0.851 30.592 29.700 0.069 0.000 0.832 48 E HN 0.625 nan 8.360 nan 0.000 0.500 49 A N 1.280 124.185 122.820 0.141 0.000 2.466 49 A HA 0.520 4.840 4.320 -0.001 0.000 0.291 49 A C -1.137 176.495 177.584 0.080 0.000 1.234 49 A CA -0.718 51.320 52.037 0.001 0.000 0.752 49 A CB 0.039 19.037 19.000 -0.003 0.000 1.153 49 A HN 0.170 nan 8.150 nan 0.000 0.458 50 Y N 0.016 120.317 120.300 0.003 0.000 2.571 50 Y HA 0.903 5.453 4.550 -0.000 0.000 0.341 50 Y C -0.675 175.263 175.900 0.063 0.000 1.076 50 Y CA -1.453 56.672 58.100 0.042 0.000 1.029 50 Y CB 1.402 39.848 38.460 -0.023 0.000 1.308 50 Y HN 0.443 nan 8.280 nan 0.000 0.461 51 R N 2.095 122.723 120.500 0.213 0.000 2.584 51 R HA 0.341 4.680 4.340 -0.001 0.000 0.276 51 R C -1.822 174.615 176.300 0.227 0.000 1.046 51 R CA -0.844 55.342 56.100 0.142 0.000 0.906 51 R CB 2.421 32.746 30.300 0.042 0.000 1.215 51 R HN 1.000 nan 8.270 nan 0.000 0.449 52 Q N 1.028 120.953 119.800 0.209 0.000 2.325 52 Q HA 0.488 4.827 4.340 -0.001 0.000 0.270 52 Q C 0.244 176.288 176.000 0.072 0.000 1.020 52 Q CA 0.135 56.027 55.803 0.148 0.000 0.785 52 Q CB 1.619 30.494 28.738 0.227 0.000 1.259 52 Q HN 0.833 nan 8.270 nan 0.000 0.452 53 G N 1.958 110.775 108.800 0.028 0.000 2.578 53 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.275 53 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.275 53 G C 0.467 175.377 174.900 0.018 0.000 1.271 53 G CA 0.520 45.629 45.100 0.015 0.000 0.941 53 G HN 0.929 nan 8.290 nan 0.000 0.564 54 T N -2.429 112.133 114.554 0.013 0.000 2.958 54 T HA 0.688 5.037 4.350 -0.001 0.000 0.256 54 T C 1.189 175.896 174.700 0.011 0.000 0.983 54 T CA 1.357 63.463 62.100 0.009 0.000 0.924 54 T CB 0.186 69.057 68.868 0.004 0.000 1.136 54 T HN 2.136 nan 8.240 nan 0.000 0.506 55 A N 1.044 123.874 122.820 0.015 0.000 2.386 55 A HA 0.806 5.126 4.320 -0.001 0.000 0.248 55 A C 1.766 179.361 177.584 0.018 0.000 1.082 55 A CA 0.056 52.102 52.037 0.015 0.000 0.789 55 A CB 0.007 19.017 19.000 0.018 0.000 1.025 55 A HN 0.636 nan 8.150 nan 0.000 0.490 56 A N 1.648 124.476 122.820 0.014 0.000 2.066 56 A HA 0.289 4.608 4.320 -0.001 0.000 0.218 56 A C 0.994 178.589 177.584 0.019 0.000 1.157 56 A CA 0.728 52.773 52.037 0.013 0.000 0.670 56 A CB -0.831 18.173 19.000 0.008 0.000 0.804 56 A HN 0.867 nan 8.150 nan 0.000 0.453 57 V N 1.385 121.313 119.914 0.023 0.000 2.953 57 V HA -0.085 4.034 4.120 -0.001 0.000 0.304 57 V C 0.481 176.603 176.094 0.047 0.000 1.138 57 V CA 0.148 62.468 62.300 0.033 0.000 1.266 57 V CB -0.075 31.768 31.823 0.034 0.000 0.923 57 V HN 0.552 nan 8.190 nan 0.000 0.505 58 E N 4.060 124.290 120.200 0.049 0.000 2.324 58 E HA 0.372 4.722 4.350 -0.001 0.000 0.271 58 E C -0.182 176.467 176.600 0.083 0.000 1.028 58 E CA -0.040 56.401 56.400 0.068 0.000 0.890 58 E CB 0.619 30.354 29.700 0.058 0.000 1.004 58 E HN 0.489 nan 8.360 nan 0.000 0.431 59 R N 1.222 121.795 120.500 0.121 0.000 2.771 59 R HA 0.716 5.056 4.340 -0.001 0.000 0.274 59 R C -1.254 175.123 176.300 0.128 0.000 0.987 59 R CA -0.812 55.363 56.100 0.125 0.000 0.908 59 R CB 2.123 32.511 30.300 0.147 0.000 1.213 59 R HN 0.504 nan 8.270 nan 0.000 0.468 60 A N 1.549 124.411 122.820 0.069 0.000 2.413 60 A HA 0.798 5.117 4.320 -0.001 0.000 0.307 60 A C -1.621 175.984 177.584 0.036 0.000 1.087 60 A CA -0.632 51.373 52.037 -0.054 0.000 0.750 60 A CB 1.128 20.082 19.000 -0.077 0.000 1.296 60 A HN 0.720 nan 8.150 nan 0.000 0.423 61 Y N -0.971 119.274 120.300 -0.092 0.000 2.625 61 Y HA 0.820 5.370 4.550 -0.001 0.000 0.338 61 Y C -1.637 174.234 175.900 -0.049 0.000 1.123 61 Y CA -1.855 56.217 58.100 -0.047 0.000 1.046 61 Y CB 1.371 39.816 38.460 -0.025 0.000 1.299 61 Y HN 0.752 nan 8.280 nan 0.000 0.464 62 L N 2.655 124.032 121.223 0.257 0.000 2.438 62 L HA 0.626 4.965 4.340 -0.001 0.000 0.270 62 L C -1.894 175.129 176.870 0.255 0.000 0.972 62 L CA -0.364 54.578 54.840 0.170 0.000 0.831 62 L CB 1.846 43.966 42.059 0.103 0.000 1.273 62 L HN 1.003 nan 8.230 nan 0.000 0.405 63 H N 3.615 122.755 119.070 0.117 0.000 2.806 63 H HA 0.914 5.470 4.556 -0.000 0.000 0.367 63 H C -1.575 173.782 175.328 0.049 0.000 1.136 63 H CA 0.073 56.171 56.048 0.083 0.000 1.178 63 H CB 2.032 31.848 29.762 0.090 0.000 1.718 63 H HN 0.891 nan 8.280 nan 0.000 0.540 64 A N 2.888 125.312 122.820 -0.658 0.000 2.401 64 A HA 0.584 4.904 4.320 -0.001 0.000 0.310 64 A C -1.202 176.011 177.584 -0.618 0.000 1.075 64 A CA -0.481 51.286 52.037 -0.451 0.000 0.746 64 A CB 0.977 19.870 19.000 -0.179 0.000 1.277 64 A HN 0.807 nan 8.150 nan 0.000 0.425 65 C N 3.285 122.416 119.300 -0.282 0.000 2.344 65 C HA 0.668 5.127 4.460 -0.001 0.000 0.326 65 C C -0.982 173.978 174.990 -0.050 0.000 1.201 65 C CA -0.557 58.387 59.018 -0.123 0.000 1.410 65 C CB -0.530 27.210 27.740 -0.001 0.000 2.070 65 C HN 0.927 nan 8.230 nan 0.000 0.445 66 L N 6.039 127.239 121.223 -0.039 0.000 2.264 66 L HA 0.577 4.917 4.340 -0.001 0.000 0.289 66 L C 0.038 176.904 176.870 -0.007 0.000 1.044 66 L CA 0.856 55.680 54.840 -0.025 0.000 0.807 66 L CB 1.502 43.547 42.059 -0.024 0.000 1.192 66 L HN 0.730 nan 8.230 nan 0.000 0.425 67 S N 6.681 122.381 115.700 0.001 0.000 2.474 67 S HA 0.658 5.127 4.470 -0.001 0.000 0.321 67 S C -0.247 174.334 174.600 -0.031 0.000 1.080 67 S CA -0.572 57.634 58.200 0.010 0.000 1.106 67 S CB 0.556 63.785 63.200 0.050 0.000 0.984 67 S HN 0.617 nan 8.310 nan 0.000 0.464 68 I N 0.182 120.732 120.570 -0.033 0.000 3.023 68 I HA 0.624 4.794 4.170 -0.001 0.000 0.312 68 I C -0.707 175.364 176.117 -0.077 0.000 1.056 68 I CA -1.450 59.824 61.300 -0.043 0.000 1.033 68 I CB 0.923 38.960 38.000 0.062 0.000 1.233 68 I HN 0.339 nan 8.210 nan 0.000 0.462 69 L N 2.343 123.508 121.223 -0.097 0.000 2.439 69 L HA 0.164 4.503 4.340 -0.001 0.000 0.269 69 L C -0.059 176.782 176.870 -0.047 0.000 1.179 69 L CA -0.433 54.333 54.840 -0.124 0.000 0.828 69 L CB 0.269 42.247 42.059 -0.135 0.000 1.106 69 L HN 0.716 nan 8.230 nan 0.000 0.467 70 D N 1.192 121.567 120.400 -0.042 0.000 2.378 70 D HA 0.233 4.872 4.640 -0.001 0.000 0.238 70 D C 0.917 177.210 176.300 -0.012 0.000 1.180 70 D CA 0.325 54.315 54.000 -0.017 0.000 0.895 70 D CB 1.101 41.895 40.800 -0.009 0.000 1.192 70 D HN 0.731 nan 8.370 nan 0.000 0.438 71 G N 0.149 108.945 108.800 -0.006 0.000 2.255 71 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.196 71 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.196 71 G C 0.237 175.132 174.900 -0.008 0.000 0.998 71 G CA -0.411 44.685 45.100 -0.007 0.000 0.656 71 G HN 0.585 nan 8.290 nan 0.000 0.490 72 R N 1.523 122.020 120.500 -0.004 0.000 2.560 72 R HA 0.514 4.854 4.340 -0.001 0.000 0.270 72 R C 0.263 176.559 176.300 -0.007 0.000 1.074 72 R CA -0.054 56.042 56.100 -0.008 0.000 1.140 72 R CB 0.338 30.636 30.300 -0.002 0.000 1.073 72 R HN 0.585 nan 8.270 nan 0.000 0.527 73 D N -0.434 119.959 120.400 -0.012 0.000 2.383 73 D HA 0.204 4.843 4.640 -0.001 0.000 0.248 73 D C 0.828 177.125 176.300 -0.005 0.000 1.170 73 D CA -0.332 53.663 54.000 -0.009 0.000 0.977 73 D CB 0.430 41.222 40.800 -0.013 0.000 1.120 73 D HN 0.348 nan 8.370 nan 0.000 0.481 74 A N 0.684 123.502 122.820 -0.003 0.000 1.908 74 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 74 A C 2.193 179.777 177.584 -0.000 0.000 1.181 74 A CA 2.752 54.789 52.037 0.000 0.000 0.627 74 A CB -1.408 17.592 19.000 -0.000 0.000 0.818 74 A HN 0.748 nan 8.150 nan 0.000 0.445 75 A N -1.303 121.514 122.820 -0.005 0.000 1.933 75 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 75 A C 2.304 179.883 177.584 -0.008 0.000 1.175 75 A CA 2.294 54.327 52.037 -0.007 0.000 0.628 75 A CB -1.179 17.814 19.000 -0.013 0.000 0.814 75 A HN 0.444 nan 8.150 nan 0.000 0.444 76 T N -0.307 114.240 114.554 -0.012 0.000 2.737 76 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 76 T C 2.074 176.778 174.700 0.007 0.000 1.038 76 T CA 1.498 63.589 62.100 -0.015 0.000 1.144 76 T CB -0.223 68.629 68.868 -0.027 0.000 0.866 76 T HN 0.535 nan 8.240 nan 0.000 0.434 77 R N 0.891 121.400 120.500 0.015 0.000 2.081 77 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 77 R C 2.690 179.006 176.300 0.026 0.000 1.131 77 R CA 1.040 57.158 56.100 0.029 0.000 0.960 77 R CB -0.293 30.021 30.300 0.024 0.000 0.856 77 R HN 0.307 nan 8.270 nan 0.000 0.436 78 Q N 1.059 120.869 119.800 0.017 0.000 2.084 78 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 78 Q C 1.983 177.993 176.000 0.016 0.000 0.978 78 Q CA 2.028 57.840 55.803 0.015 0.000 0.844 78 Q CB -0.082 28.662 28.738 0.009 0.000 0.898 78 Q HN 0.344 nan 8.270 nan 0.000 0.426 79 A N 0.813 123.640 122.820 0.012 0.000 1.898 79 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 79 A C 2.326 179.924 177.584 0.024 0.000 1.181 79 A CA 1.086 53.129 52.037 0.010 0.000 0.620 79 A CB -0.689 18.309 19.000 -0.003 0.000 0.819 79 A HN 0.407 nan 8.150 nan 0.000 0.442 80 L N -0.623 120.623 121.223 0.039 0.000 2.012 80 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 80 L C 2.858 179.761 176.870 0.055 0.000 1.073 80 L CA 1.285 56.168 54.840 0.071 0.000 0.748 80 L CB -0.847 41.284 42.059 0.119 0.000 0.891 80 L HN 0.491 nan 8.230 nan 0.000 0.431 81 G N -0.542 108.282 108.800 0.040 0.000 2.418 81 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.217 81 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.217 81 G C 1.465 176.379 174.900 0.024 0.000 1.158 81 G CA 0.937 46.054 45.100 0.027 0.000 0.771 81 G HN 0.346 nan 8.290 nan 0.000 0.545 82 E N 1.675 121.890 120.200 0.024 0.000 2.077 82 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 82 E C 2.749 179.362 176.600 0.022 0.000 0.989 82 E CA 1.714 58.126 56.400 0.021 0.000 0.800 82 E CB -0.532 29.178 29.700 0.016 0.000 0.746 82 E HN 0.432 nan 8.360 nan 0.000 0.452 83 S N 0.122 115.838 115.700 0.027 0.000 2.359 83 S HA -0.182 4.288 4.470 -0.001 0.000 0.224 83 S C 2.170 176.789 174.600 0.033 0.000 1.035 83 S CA 1.406 59.624 58.200 0.030 0.000 1.018 83 S CB -0.778 62.445 63.200 0.039 0.000 0.876 83 S HN 0.354 nan 8.310 nan 0.000 0.448 84 L N 0.516 121.759 121.223 0.034 0.000 2.093 84 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 84 L C 3.080 179.963 176.870 0.023 0.000 1.085 84 L CA 1.182 56.039 54.840 0.028 0.000 0.755 84 L CB -0.772 41.298 42.059 0.018 0.000 0.904 84 L HN 0.549 nan 8.230 nan 0.000 0.435 85 C N 0.209 119.521 119.300 0.021 0.000 2.429 85 C HA -0.199 4.261 4.460 -0.001 0.000 0.277 85 C C 2.806 177.812 174.990 0.025 0.000 1.262 85 C CA 1.420 60.453 59.018 0.023 0.000 1.733 85 C CB -0.568 27.187 27.740 0.024 0.000 2.010 85 C HN 0.578 nan 8.230 nan 0.000 0.483 86 E N -0.334 119.880 120.200 0.023 0.000 2.077 86 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 86 E C 2.104 178.717 176.600 0.022 0.000 0.989 86 E CA 1.708 58.121 56.400 0.022 0.000 0.800 86 E CB 0.012 29.723 29.700 0.019 0.000 0.746 86 E HN 0.517 nan 8.360 nan 0.000 0.452 87 V N 0.856 120.785 119.914 0.024 0.000 2.261 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 87 V C 2.365 178.474 176.094 0.025 0.000 1.047 87 V CA 1.314 63.628 62.300 0.023 0.000 1.015 87 V CB -0.413 31.425 31.823 0.026 0.000 0.642 87 V HN 0.272 nan 8.190 nan 0.000 0.446 88 L N 0.381 121.623 121.223 0.031 0.000 2.017 88 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 88 L C 2.619 179.513 176.870 0.039 0.000 1.073 88 L CA 2.361 57.226 54.840 0.041 0.000 0.745 88 L CB -1.352 40.735 42.059 0.047 0.000 0.894 88 L HN 0.292 nan 8.230 nan 0.000 0.432 89 A N -0.560 122.281 122.820 0.035 0.000 1.902 89 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 89 A C 2.393 179.992 177.584 0.026 0.000 1.181 89 A CA 1.682 53.738 52.037 0.033 0.000 0.623 89 A CB -1.376 17.642 19.000 0.030 0.000 0.818 89 A HN 0.450 nan 8.150 nan 0.000 0.443 90 G N -0.909 107.904 108.800 0.021 0.000 2.448 90 G HA2 0.084 4.043 3.960 -0.001 0.000 0.219 90 G HA3 0.084 4.043 3.960 -0.001 0.000 0.219 90 G C 1.436 176.344 174.900 0.012 0.000 1.127 90 G CA 1.131 46.241 45.100 0.016 0.000 0.766 90 G HN 0.827 nan 8.290 nan 0.000 0.552 91 A N -0.230 122.599 122.820 0.014 0.000 2.218 91 A HA 0.482 4.802 4.320 -0.001 0.000 0.209 91 A C 0.869 178.460 177.584 0.012 0.000 1.168 91 A CA -0.001 52.041 52.037 0.007 0.000 0.804 91 A CB 0.175 19.176 19.000 0.002 0.000 0.834 91 A HN 0.131 nan 8.150 nan 0.000 0.482 92 V N 0.614 120.541 119.914 0.021 0.000 2.470 92 V HA 0.313 4.432 4.120 -0.001 0.000 0.276 92 V C 1.423 177.526 176.094 0.016 0.000 1.040 92 V CA 0.410 62.724 62.300 0.023 0.000 1.008 92 V CB 0.699 32.541 31.823 0.031 0.000 0.990 92 V HN 0.448 nan 8.190 nan 0.000 0.477 93 A N 3.988 126.816 122.820 0.013 0.000 1.911 93 A HA 0.653 4.973 4.320 -0.001 0.000 0.212 93 A C 1.106 178.697 177.584 0.013 0.000 1.189 93 A CA 1.011 53.054 52.037 0.010 0.000 0.639 93 A CB -0.011 18.992 19.000 0.006 0.000 0.839 93 A HN 1.302 nan 8.150 nan 0.000 0.449 94 G N -3.548 105.260 108.800 0.014 0.000 2.317 94 G HA2 0.573 4.533 3.960 -0.001 0.000 0.293 94 G HA3 0.573 4.533 3.960 -0.001 0.000 0.293 94 G C -0.489 174.419 174.900 0.013 0.000 1.287 94 G CA 0.087 45.196 45.100 0.016 0.000 0.850 94 G HN 1.687 nan 8.290 nan 0.000 0.515 95 G N -1.733 107.076 108.800 0.015 0.000 2.341 95 G HA2 0.713 4.673 3.960 -0.001 0.000 0.300 95 G HA3 0.713 4.673 3.960 -0.001 0.000 0.300 95 G C 0.625 175.540 174.900 0.025 0.000 1.706 95 G CA 1.355 46.462 45.100 0.011 0.000 0.916 95 G HN 2.709 nan 8.290 nan 0.000 0.716 96 G N 1.022 109.842 108.800 0.034 0.000 2.601 96 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.261 96 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.261 96 G C 0.477 175.399 174.900 0.038 0.000 1.289 96 G CA 0.666 45.794 45.100 0.047 0.000 0.920 96 G HN 1.163 nan 8.290 nan 0.000 0.571 97 E N 1.412 121.636 120.200 0.040 0.000 2.548 97 E HA 0.195 4.545 4.350 -0.001 0.000 0.206 97 E C 1.092 177.710 176.600 0.030 0.000 1.005 97 E CA 1.066 57.485 56.400 0.032 0.000 0.951 97 E CB 0.635 30.352 29.700 0.029 0.000 1.035 97 E HN 0.811 nan 8.360 nan 0.000 0.470 98 E N -0.732 119.489 120.200 0.035 0.000 2.391 98 E HA 0.570 4.920 4.350 -0.001 0.000 0.256 98 E C 0.320 176.941 176.600 0.035 0.000 0.975 98 E CA -1.182 55.238 56.400 0.032 0.000 0.881 98 E CB 0.172 29.892 29.700 0.033 0.000 1.728 98 E HN -0.081 nan 8.360 nan 0.000 0.446 99 G N -0.157 108.663 108.800 0.034 0.000 2.636 99 G HA2 0.384 4.344 3.960 -0.001 0.000 0.246 99 G HA3 0.384 4.344 3.960 -0.001 0.000 0.246 99 G C -0.543 174.385 174.900 0.046 0.000 1.216 99 G CA -0.508 44.613 45.100 0.035 0.000 0.854 99 G HN 0.192 nan 8.290 nan 0.000 0.572 100 V N 1.352 121.295 119.914 0.048 0.000 2.370 100 V HA 0.221 4.341 4.120 -0.001 0.000 0.283 100 V C 0.197 176.333 176.094 0.071 0.000 1.023 100 V CA -0.510 61.828 62.300 0.063 0.000 0.857 100 V CB 1.261 33.115 31.823 0.052 0.000 0.985 100 V HN 0.751 nan 8.190 nan 0.000 0.443 101 Q N 3.152 123.007 119.800 0.092 0.000 2.296 101 Q HA 0.443 4.782 4.340 -0.001 0.000 0.262 101 Q C -0.867 175.197 176.000 0.108 0.000 0.981 101 Q CA -0.195 55.656 55.803 0.080 0.000 0.905 101 Q CB 1.827 30.597 28.738 0.053 0.000 1.186 101 Q HN 0.589 nan 8.270 nan 0.000 0.399 102 V N 2.600 122.566 119.914 0.087 0.000 2.448 102 V HA 0.465 4.585 4.120 -0.001 0.000 0.295 102 V C -0.236 175.915 176.094 0.095 0.000 1.025 102 V CA -0.499 61.859 62.300 0.097 0.000 0.859 102 V CB 1.599 33.465 31.823 0.071 0.000 0.988 102 V HN 0.890 nan 8.190 nan 0.000 0.431 103 S N 3.551 119.334 115.700 0.139 0.000 2.569 103 S HA 0.903 5.373 4.470 -0.001 0.000 0.280 103 S C -1.175 173.486 174.600 0.100 0.000 1.111 103 S CA -0.821 57.473 58.200 0.157 0.000 0.887 103 S CB 2.240 65.576 63.200 0.226 0.000 1.095 103 S HN 0.440 nan 8.310 nan 0.000 0.476 104 V N 1.454 121.397 119.914 0.048 0.000 2.612 104 V HA 0.497 4.617 4.120 -0.001 0.000 0.301 104 V C -0.446 175.654 176.094 0.011 0.000 1.059 104 V CA -0.553 61.712 62.300 -0.059 0.000 0.886 104 V CB 1.435 33.237 31.823 -0.034 0.000 1.007 104 V HN 1.039 nan 8.190 nan 0.000 0.426 105 E N 3.719 123.921 120.200 0.002 0.000 2.216 105 E HA 0.635 4.984 4.350 -0.001 0.000 0.279 105 E C -1.453 175.155 176.600 0.013 0.000 0.997 105 E CA -0.495 55.941 56.400 0.059 0.000 0.817 105 E CB 1.933 31.713 29.700 0.135 0.000 1.096 105 E HN 0.479 nan 8.360 nan 0.000 0.393 106 V N 5.693 125.622 119.914 0.025 0.000 2.357 106 V HA 0.422 4.542 4.120 -0.001 0.000 0.284 106 V C -0.049 176.060 176.094 0.025 0.000 1.018 106 V CA -0.638 61.675 62.300 0.022 0.000 0.841 106 V CB 0.975 32.816 31.823 0.029 0.000 0.991 106 V HN 0.722 nan 8.190 nan 0.000 0.437 107 R N 3.194 123.708 120.500 0.022 0.000 2.892 107 R HA 0.845 5.184 4.340 -0.001 0.000 0.265 107 R C -0.814 175.493 176.300 0.012 0.000 1.025 107 R CA -0.936 55.176 56.100 0.020 0.000 0.982 107 R CB 2.468 32.783 30.300 0.025 0.000 1.185 107 R HN 0.572 nan 8.270 nan 0.000 0.484 111 R N 2.817 123.330 120.500 0.022 0.000 2.091 111 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 111 R C 1.823 178.171 176.300 0.080 0.000 1.136 111 R CA 2.246 58.366 56.100 0.033 0.000 0.959 111 R CB -0.074 30.231 30.300 0.008 0.000 0.856 111 R HN 0.486 nan 8.270 nan 0.000 0.437 112 A N -0.225 122.630 122.820 0.058 0.000 2.019 112 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 112 A C 1.916 179.540 177.584 0.065 0.000 1.164 112 A CA 1.763 53.832 52.037 0.053 0.000 0.644 112 A CB -0.247 18.775 19.000 0.036 0.000 0.805 112 A HN 0.547 nan 8.150 nan 0.000 0.449 113 S N -2.962 112.789 115.700 0.084 0.000 2.539 113 S HA 0.217 4.686 4.470 -0.001 0.000 0.221 113 S C 0.191 174.858 174.600 0.112 0.000 0.987 113 S CA -0.504 57.743 58.200 0.078 0.000 0.929 113 S CB -0.441 62.795 63.200 0.060 0.000 0.832 113 S HN 0.361 nan 8.310 nan 0.000 0.492 114 Y N 3.410 123.715 120.300 0.008 0.000 2.496 114 Y HA 0.520 5.070 4.550 -0.001 0.000 0.334 114 Y C 0.219 176.124 175.900 0.009 0.000 1.080 114 Y CA -0.945 57.162 58.100 0.011 0.000 1.355 114 Y CB 0.106 38.573 38.460 0.012 0.000 1.193 114 Y HN 0.360 nan 8.280 nan 0.000 0.523 115 A N 7.705 130.304 122.820 -0.370 0.000 2.317 115 A HA 0.758 5.078 4.320 -0.001 0.000 0.327 115 A C -1.052 176.305 177.584 -0.379 0.000 1.178 115 A CA -0.834 51.053 52.037 -0.250 0.000 0.817 115 A CB 0.670 19.583 19.000 -0.145 0.000 1.189 115 A HN 0.762 nan 8.150 nan 0.000 0.489 116 K N 1.694 121.995 120.400 -0.165 0.000 2.527 116 K HA 0.818 5.138 4.320 -0.001 0.000 0.260 116 K C -1.217 175.490 176.600 0.178 0.000 0.937 116 K CA -0.920 55.350 56.287 -0.029 0.000 0.826 116 K CB 2.075 34.541 32.500 -0.056 0.000 1.359 116 K HN 0.670 nan 8.250 nan 0.000 0.434 117 R N 1.001 121.677 120.500 0.293 0.000 2.680 117 R HA 0.408 4.748 4.340 -0.001 0.000 0.269 117 R C -1.524 174.830 176.300 0.090 0.000 1.026 117 R CA -1.097 55.141 56.100 0.231 0.000 0.889 117 R CB 2.588 32.937 30.300 0.080 0.000 1.241 117 R HN 0.395 nan 8.270 nan 0.000 0.463 118 V N 2.435 122.287 119.914 -0.104 0.000 2.384 118 V HA 0.298 4.417 4.120 -0.001 0.000 0.287 118 V C -0.209 175.815 176.094 -0.117 0.000 1.020 118 V CA -0.757 61.403 62.300 -0.234 0.000 0.850 118 V CB 1.812 33.367 31.823 -0.447 0.000 0.987 118 V HN 0.427 nan 8.190 nan 0.000 0.436 119 V N 5.182 125.045 119.914 -0.085 0.000 2.368 119 V HA 0.509 4.629 4.120 -0.001 0.000 0.266 119 V C 0.846 176.901 176.094 -0.065 0.000 1.045 119 V CA -0.453 61.813 62.300 -0.057 0.000 0.899 119 V CB 1.175 32.976 31.823 -0.036 0.000 1.006 119 V HN 0.990 nan 8.190 nan 0.000 0.470 120 A N 5.727 128.511 122.820 -0.061 0.000 2.483 120 A HA 0.371 4.690 4.320 -0.001 0.000 0.238 120 A C 0.712 178.269 177.584 -0.046 0.000 1.070 120 A CA -0.046 51.955 52.037 -0.060 0.000 0.770 120 A CB 0.120 19.088 19.000 -0.052 0.000 1.008 120 A HN 0.913 nan 8.150 nan 0.000 0.497 121 R N 0.000 120.473 120.500 -0.045 0.000 2.786 121 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 121 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 121 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535