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 1akq_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGASSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.127 177.300 -0.288 0.000 1.155 2 P CA 0.000 62.825 63.100 -0.459 0.000 0.800 2 P CB 0.000 31.339 31.700 -0.602 0.000 0.726 3 K N 0.683 121.035 120.400 -0.081 0.000 2.265 3 K HA 0.821 5.140 4.320 -0.001 0.000 0.267 3 K C -0.991 175.802 176.600 0.322 0.000 0.994 3 K CA -0.386 55.965 56.287 0.106 0.000 0.860 3 K CB 1.217 33.726 32.500 0.015 0.000 1.099 3 K HN 0.628 nan 8.250 nan 0.000 0.448 4 A N 4.550 127.601 122.820 0.386 0.000 2.355 4 A HA 0.555 4.875 4.320 -0.001 0.000 0.324 4 A C -1.445 176.209 177.584 0.115 0.000 1.117 4 A CA -0.859 51.359 52.037 0.302 0.000 0.785 4 A CB 1.074 20.242 19.000 0.280 0.000 1.254 4 A HN 0.721 nan 8.150 nan 0.000 0.453 5 L N 3.121 124.178 121.223 -0.278 0.000 2.341 5 L HA 0.647 4.986 4.340 -0.001 0.000 0.278 5 L C -1.423 175.320 176.870 -0.212 0.000 1.005 5 L CA -0.640 53.835 54.840 -0.609 0.000 0.818 5 L CB 1.160 42.410 42.059 -1.349 0.000 1.259 5 L HN 0.694 nan 8.230 nan 0.000 0.418 6 I N 5.455 125.998 120.570 -0.046 0.000 2.389 6 I HA 0.376 4.545 4.170 -0.001 0.000 0.288 6 I C -0.650 175.574 176.117 0.179 0.000 0.999 6 I CA -0.675 60.707 61.300 0.138 0.000 1.129 6 I CB 2.011 40.141 38.000 0.218 0.000 1.288 6 I HN 0.230 nan 8.210 nan 0.000 0.444 7 V N 7.354 127.388 119.914 0.201 0.000 2.487 7 V HA 0.475 4.594 4.120 -0.001 0.000 0.298 7 V C -0.935 175.327 176.094 0.280 0.000 1.028 7 V CA -0.677 61.713 62.300 0.151 0.000 0.860 7 V CB 1.445 33.324 31.823 0.093 0.000 0.991 7 V HN 0.618 nan 8.190 nan 0.000 0.427 8 Y N 1.771 122.191 120.300 0.201 0.000 2.553 8 Y HA 0.939 5.488 4.550 -0.001 0.000 0.347 8 Y C 0.039 176.073 175.900 0.225 0.000 1.019 8 Y CA -1.357 56.846 58.100 0.171 0.000 1.032 8 Y CB 2.109 40.665 38.460 0.159 0.000 1.284 8 Y HN 0.658 nan 8.280 nan 0.000 0.466 9 G N 0.864 109.866 108.800 0.336 0.000 2.557 9 G HA2 0.502 4.462 3.960 -0.001 0.000 0.310 9 G HA3 0.502 4.462 3.960 -0.001 0.000 0.310 9 G C -1.607 173.450 174.900 0.261 0.000 1.328 9 G CA -0.858 44.409 45.100 0.278 0.000 0.945 9 G HN 0.707 nan 8.290 nan 0.000 0.494 10 S N 1.201 117.067 115.700 0.277 0.000 2.619 10 S HA 0.555 5.024 4.470 -0.001 0.000 0.280 10 S C 0.810 175.526 174.600 0.193 0.000 1.150 10 S CA -0.495 57.861 58.200 0.260 0.000 0.978 10 S CB 1.782 65.163 63.200 0.303 0.000 1.041 10 S HN 0.408 nan 8.310 nan 0.000 0.485 11 T N 2.136 116.810 114.554 0.201 0.000 2.983 11 T HA 0.020 4.369 4.350 -0.001 0.000 0.250 11 T C 1.812 176.589 174.700 0.128 0.000 1.037 11 T CA 1.419 63.569 62.100 0.082 0.000 1.142 11 T CB -0.142 68.649 68.868 -0.128 0.000 0.876 11 T HN 0.788 nan 8.240 nan 0.000 0.455 12 T N -1.451 113.230 114.554 0.212 0.000 3.069 12 T HA 0.471 4.820 4.350 -0.001 0.000 0.252 12 T C 1.613 176.388 174.700 0.125 0.000 1.053 12 T CA 0.751 62.947 62.100 0.160 0.000 0.964 12 T CB 0.298 69.275 68.868 0.183 0.000 1.005 12 T HN 0.469 nan 8.240 nan 0.000 0.532 13 G N 1.643 110.527 108.800 0.139 0.000 2.176 13 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.232 13 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.232 13 G C 0.931 175.901 174.900 0.117 0.000 0.986 13 G CA 0.208 45.380 45.100 0.120 0.000 0.643 13 G HN 0.462 nan 8.290 nan 0.000 0.522 14 N N 0.549 119.317 118.700 0.113 0.000 2.135 14 N HA -0.027 4.712 4.740 -0.001 0.000 0.186 14 N C 2.232 177.823 175.510 0.135 0.000 1.027 14 N CA 1.917 55.029 53.050 0.103 0.000 0.849 14 N CB -0.570 37.953 38.487 0.059 0.000 1.002 14 N HN 0.438 nan 8.380 nan 0.000 0.425 15 T N 0.799 115.426 114.554 0.121 0.000 2.951 15 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 15 T C 1.707 176.445 174.700 0.063 0.000 1.073 15 T CA 0.803 62.983 62.100 0.134 0.000 1.134 15 T CB 0.076 69.012 68.868 0.113 0.000 0.884 15 T HN 0.400 nan 8.240 nan 0.000 0.479 16 E N 0.179 120.361 120.200 -0.029 0.000 2.072 16 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 16 E C 1.976 178.433 176.600 -0.237 0.000 0.985 16 E CA 0.886 57.057 56.400 -0.381 0.000 0.801 16 E CB -0.242 29.375 29.700 -0.137 0.000 0.750 16 E HN 0.642 nan 8.360 nan 0.000 0.452 17 Y N 1.412 121.633 120.300 -0.132 0.000 2.181 17 Y HA -0.200 4.349 4.550 -0.001 0.000 0.288 17 Y C 2.283 178.115 175.900 -0.113 0.000 1.146 17 Y CA 2.270 60.312 58.100 -0.097 0.000 1.164 17 Y CB -0.575 37.855 38.460 -0.050 0.000 0.982 17 Y HN 0.002 nan 8.280 nan 0.000 0.515 18 T N 0.878 115.388 114.554 -0.074 0.000 2.708 18 T HA -0.218 4.131 4.350 -0.001 0.000 0.266 18 T C 2.135 176.620 174.700 -0.358 0.000 1.037 18 T CA 1.661 63.654 62.100 -0.178 0.000 1.146 18 T CB -0.858 68.023 68.868 0.022 0.000 0.865 18 T HN 0.514 nan 8.240 nan 0.000 0.435 19 A N 2.228 124.901 122.820 -0.246 0.000 1.902 19 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 19 A C 2.225 179.648 177.584 -0.268 0.000 1.181 19 A CA 1.869 53.761 52.037 -0.243 0.000 0.623 19 A CB -0.563 18.337 19.000 -0.167 0.000 0.818 19 A HN 0.776 nan 8.150 nan 0.000 0.443 20 E N -1.061 118.953 120.200 -0.309 0.000 2.208 20 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 20 E C 1.724 178.158 176.600 -0.277 0.000 0.988 20 E CA 1.416 57.669 56.400 -0.244 0.000 0.828 20 E CB -0.703 28.878 29.700 -0.198 0.000 0.763 20 E HN 0.451 nan 8.360 nan 0.000 0.478 21 T N 1.746 116.057 114.554 -0.404 0.000 2.812 21 T HA -0.023 4.326 4.350 -0.001 0.000 0.264 21 T C 1.976 176.533 174.700 -0.240 0.000 1.042 21 T CA 0.948 62.830 62.100 -0.362 0.000 1.140 21 T CB -0.150 68.425 68.868 -0.489 0.000 0.870 21 T HN 0.131 nan 8.240 nan 0.000 0.445 22 I N 1.345 121.756 120.570 -0.264 0.000 2.252 22 I HA -0.134 4.035 4.170 -0.001 0.000 0.245 22 I C 2.907 178.927 176.117 -0.162 0.000 1.102 22 I CA 0.951 62.127 61.300 -0.206 0.000 1.385 22 I CB -0.459 37.366 38.000 -0.292 0.000 1.064 22 I HN 0.177 nan 8.210 nan 0.000 0.414 23 A N 0.897 123.631 122.820 -0.144 0.000 1.883 23 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 23 A C 2.348 179.887 177.584 -0.076 0.000 1.186 23 A CA 1.986 53.974 52.037 -0.082 0.000 0.624 23 A CB -0.523 18.452 19.000 -0.042 0.000 0.822 23 A HN 0.280 nan 8.150 nan 0.000 0.444 24 R N 0.214 120.660 120.500 -0.090 0.000 2.075 24 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 24 R C 1.832 178.088 176.300 -0.073 0.000 1.126 24 R CA 1.892 57.950 56.100 -0.069 0.000 0.963 24 R CB -0.604 29.650 30.300 -0.077 0.000 0.858 24 R HN 0.536 nan 8.270 nan 0.000 0.435 25 E N 0.194 120.337 120.200 -0.096 0.000 2.077 25 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 25 E C 1.896 178.411 176.600 -0.142 0.000 0.989 25 E CA 0.975 57.317 56.400 -0.096 0.000 0.800 25 E CB -0.267 29.377 29.700 -0.093 0.000 0.746 25 E HN 0.195 nan 8.360 nan 0.000 0.452 26 L N 0.736 121.837 121.223 -0.203 0.000 2.056 26 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 26 L C 2.355 179.150 176.870 -0.126 0.000 1.078 26 L CA 1.672 56.306 54.840 -0.343 0.000 0.749 26 L CB -1.240 40.579 42.059 -0.400 0.000 0.901 26 L HN 0.028 nan 8.230 nan 0.000 0.433 27 A N -0.962 121.839 122.820 -0.032 0.000 1.930 27 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 27 A C 1.997 179.599 177.584 0.031 0.000 1.175 27 A CA 1.693 53.752 52.037 0.037 0.000 0.627 27 A CB -0.576 18.441 19.000 0.027 0.000 0.815 27 A HN 0.372 nan 8.150 nan 0.000 0.443 28 D N -0.013 120.386 120.400 -0.002 0.000 2.218 28 D HA -0.003 4.636 4.640 -0.001 0.000 0.204 28 D C 1.894 178.204 176.300 0.016 0.000 0.976 28 D CA 1.312 55.314 54.000 0.004 0.000 0.853 28 D CB -0.190 40.604 40.800 -0.009 0.000 0.939 28 D HN 0.438 nan 8.370 nan 0.000 0.481 29 A N -0.769 122.060 122.820 0.015 0.000 2.251 29 A HA 0.430 4.749 4.320 -0.001 0.000 0.209 29 A C 1.773 179.432 177.584 0.125 0.000 1.187 29 A CA 1.122 53.187 52.037 0.047 0.000 0.823 29 A CB 0.022 19.022 19.000 -0.000 0.000 0.846 29 A HN 0.249 nan 8.150 nan 0.000 0.486 30 G N -2.630 106.249 108.800 0.131 0.000 2.179 30 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 30 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 30 G C 0.002 175.010 174.900 0.180 0.000 0.990 30 G CA 0.062 45.236 45.100 0.124 0.000 0.646 30 G HN 0.307 nan 8.290 nan 0.000 0.517 31 Y N 2.147 122.444 120.300 -0.006 0.000 2.357 31 Y HA 0.412 4.961 4.550 -0.001 0.000 0.340 31 Y C 1.242 177.156 175.900 0.023 0.000 1.260 31 Y CA -0.491 57.612 58.100 0.006 0.000 1.425 31 Y CB 0.492 38.955 38.460 0.005 0.000 1.326 31 Y HN 0.361 nan 8.280 nan 0.000 0.580 32 E N 1.425 121.717 120.200 0.153 0.000 2.167 32 E HA 0.463 4.812 4.350 -0.001 0.000 0.284 32 E C -1.301 175.418 176.600 0.198 0.000 1.016 32 E CA -0.554 55.925 56.400 0.131 0.000 0.817 32 E CB 1.354 31.102 29.700 0.080 0.000 1.080 32 E HN 0.177 nan 8.360 nan 0.000 0.397 33 V N 2.765 122.782 119.914 0.172 0.000 2.459 33 V HA 0.205 4.325 4.120 -0.001 0.000 0.295 33 V C -0.454 175.733 176.094 0.155 0.000 1.029 33 V CA -0.756 61.645 62.300 0.167 0.000 0.874 33 V CB 1.798 33.689 31.823 0.112 0.000 0.985 33 V HN 0.674 nan 8.190 nan 0.000 0.438 34 D N 2.764 123.263 120.400 0.164 0.000 2.453 34 D HA 0.320 4.960 4.640 -0.001 0.000 0.238 34 D C -0.682 175.666 176.300 0.080 0.000 1.088 34 D CA 0.071 54.158 54.000 0.145 0.000 0.854 34 D CB 1.882 42.834 40.800 0.253 0.000 1.076 34 D HN 0.457 nan 8.370 nan 0.000 0.533 35 S N 3.904 119.670 115.700 0.110 0.000 2.438 35 S HA 0.583 5.052 4.470 -0.001 0.000 0.316 35 S C -0.426 174.277 174.600 0.171 0.000 1.084 35 S CA -0.646 57.652 58.200 0.163 0.000 1.107 35 S CB 0.454 63.763 63.200 0.181 0.000 0.981 35 S HN 0.362 nan 8.310 nan 0.000 0.466 36 R N 2.603 123.175 120.500 0.120 0.000 2.686 36 R HA 0.345 4.685 4.340 -0.001 0.000 0.283 36 R C -1.276 174.813 176.300 -0.351 0.000 0.978 36 R CA -0.970 55.117 56.100 -0.022 0.000 0.897 36 R CB 1.316 31.595 30.300 -0.035 0.000 1.192 36 R HN 0.543 nan 8.270 nan 0.000 0.457 37 D N 1.532 121.657 120.400 -0.459 0.000 2.389 37 D HA 0.078 4.717 4.640 -0.001 0.000 0.247 37 D C 0.825 176.886 176.300 -0.398 0.000 1.128 37 D CA 0.124 53.657 54.000 -0.778 0.000 0.884 37 D CB 1.707 42.305 40.800 -0.337 0.000 1.194 37 D HN 0.648 nan 8.370 nan 0.000 0.441 38 A N 3.821 126.442 122.820 -0.332 0.000 2.076 38 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 38 A C 2.034 179.524 177.584 -0.157 0.000 1.160 38 A CA 1.796 53.709 52.037 -0.206 0.000 0.653 38 A CB -0.408 18.494 19.000 -0.163 0.000 0.801 38 A HN 0.653 nan 8.150 nan 0.000 0.455 39 A N 0.093 122.838 122.820 -0.125 0.000 2.015 39 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 39 A C 2.231 179.770 177.584 -0.075 0.000 1.163 39 A CA 1.906 53.894 52.037 -0.083 0.000 0.646 39 A CB -0.566 18.400 19.000 -0.057 0.000 0.806 39 A HN 1.061 nan 8.150 nan 0.000 0.448 40 S N -1.555 114.095 115.700 -0.083 0.000 2.572 40 S HA 0.401 4.870 4.470 -0.001 0.000 0.228 40 S C 0.138 174.705 174.600 -0.056 0.000 0.963 40 S CA -0.226 57.939 58.200 -0.058 0.000 0.939 40 S CB -0.212 62.961 63.200 -0.045 0.000 0.804 40 S HN 0.069 nan 8.310 nan 0.000 0.480 41 V N 1.943 121.811 119.914 -0.077 0.000 2.713 41 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 41 V C -0.432 175.616 176.094 -0.077 0.000 1.052 41 V CA -0.640 61.617 62.300 -0.071 0.000 0.967 41 V CB 1.826 33.591 31.823 -0.097 0.000 1.019 41 V HN 0.377 nan 8.190 nan 0.000 0.459 42 E N 1.886 122.047 120.200 -0.064 0.000 2.158 42 E HA 0.457 4.807 4.350 -0.001 0.000 0.271 42 E C 0.558 177.100 176.600 -0.096 0.000 0.911 42 E CA -0.270 56.087 56.400 -0.071 0.000 0.767 42 E CB 2.060 31.731 29.700 -0.049 0.000 1.120 42 E HN 0.716 nan 8.360 nan 0.000 0.405 43 A N 3.196 125.940 122.820 -0.128 0.000 1.972 43 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 43 A C 1.337 178.809 177.584 -0.186 0.000 1.169 43 A CA 1.169 53.097 52.037 -0.182 0.000 0.635 43 A CB -0.458 18.429 19.000 -0.188 0.000 0.810 43 A HN 0.552 nan 8.150 nan 0.000 0.446 44 G N -1.051 107.673 108.800 -0.126 0.000 2.272 44 G HA2 0.437 4.396 3.960 -0.001 0.000 0.274 44 G HA3 0.437 4.396 3.960 -0.001 0.000 0.274 44 G C 1.181 176.030 174.900 -0.086 0.000 1.136 44 G CA 0.233 45.271 45.100 -0.104 0.000 1.098 44 G HN 1.549 nan 8.290 nan 0.000 0.425 45 G N 1.954 110.694 108.800 -0.101 0.000 2.166 45 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 45 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 45 G C 1.228 176.119 174.900 -0.014 0.000 0.986 45 G CA 0.739 45.808 45.100 -0.052 0.000 0.683 45 G HN 1.117 nan 8.290 nan 0.000 0.527 46 L N -0.596 120.577 121.223 -0.083 0.000 2.043 46 L HA 0.046 4.386 4.340 -0.001 0.000 0.212 46 L C 2.345 179.399 176.870 0.307 0.000 1.075 46 L CA 2.511 57.369 54.840 0.031 0.000 0.752 46 L CB -0.495 41.501 42.059 -0.105 0.000 0.891 46 L HN 0.248 nan 8.230 nan 0.000 0.432 47 F N -0.208 119.817 119.950 0.125 0.000 2.789 47 F HA 0.193 4.719 4.527 -0.001 0.000 0.300 47 F C 1.143 177.115 175.800 0.287 0.000 1.132 47 F CA -0.902 57.222 58.000 0.207 0.000 1.404 47 F CB -1.176 37.895 39.000 0.118 0.000 1.114 47 F HN 0.137 nan 8.300 nan 0.000 0.584 48 E N 0.125 120.524 120.200 0.332 0.000 2.417 48 E HA 0.309 4.658 4.350 -0.001 0.000 0.261 48 E C 1.314 177.969 176.600 0.092 0.000 1.000 48 E CA 0.787 57.295 56.400 0.179 0.000 0.919 48 E CB 0.137 29.889 29.700 0.087 0.000 0.955 48 E HN 0.396 nan 8.360 nan 0.000 0.455 49 G N 2.904 111.700 108.800 -0.008 0.000 2.176 49 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.232 49 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.232 49 G C -0.205 174.466 174.900 -0.381 0.000 0.986 49 G CA -0.504 44.465 45.100 -0.219 0.000 0.643 49 G HN 0.414 nan 8.290 nan 0.000 0.522 50 F N 1.259 121.242 119.950 0.055 0.000 2.450 50 F HA 0.526 5.052 4.527 -0.001 0.000 0.332 50 F C 1.119 176.929 175.800 0.018 0.000 1.093 50 F CA -0.825 57.197 58.000 0.037 0.000 1.003 50 F CB 1.351 40.377 39.000 0.044 0.000 1.151 50 F HN -0.111 nan 8.300 nan 0.000 0.474 51 D N 1.557 122.064 120.400 0.179 0.000 2.249 51 D HA 0.059 4.698 4.640 -0.001 0.000 0.205 51 D C 0.119 176.477 176.300 0.097 0.000 0.962 51 D CA 1.134 55.187 54.000 0.088 0.000 0.860 51 D CB 0.832 41.641 40.800 0.015 0.000 0.955 51 D HN 0.189 nan 8.370 nan 0.000 0.505 52 L N 0.853 122.160 121.223 0.140 0.000 2.455 52 L HA 0.335 4.675 4.340 -0.001 0.000 0.264 52 L C -1.692 175.184 176.870 0.009 0.000 0.968 52 L CA -0.580 54.309 54.840 0.080 0.000 0.827 52 L CB 2.830 44.966 42.059 0.129 0.000 1.317 52 L HN -0.364 nan 8.230 nan 0.000 0.407 53 V N 5.349 125.201 119.914 -0.103 0.000 2.531 53 V HA 0.485 4.604 4.120 -0.001 0.000 0.301 53 V C -0.358 175.667 176.094 -0.115 0.000 1.034 53 V CA -0.452 61.688 62.300 -0.265 0.000 0.865 53 V CB 2.006 33.410 31.823 -0.698 0.000 0.995 53 V HN 0.528 nan 8.190 nan 0.000 0.424 54 L N 5.787 127.016 121.223 0.010 0.000 2.325 54 L HA 0.575 4.915 4.340 -0.001 0.000 0.281 54 L C -1.195 175.833 176.870 0.264 0.000 1.004 54 L CA -0.664 54.325 54.840 0.247 0.000 0.823 54 L CB 1.733 44.016 42.059 0.373 0.000 1.236 54 L HN 0.332 nan 8.230 nan 0.000 0.415 55 L N 2.931 124.257 121.223 0.173 0.000 2.333 55 L HA 0.729 5.068 4.340 -0.001 0.000 0.280 55 L C 0.315 176.858 176.870 -0.545 0.000 1.004 55 L CA -0.235 54.619 54.840 0.023 0.000 0.820 55 L CB 1.647 43.800 42.059 0.157 0.000 1.247 55 L HN 0.581 nan 8.230 nan 0.000 0.416 56 G N 1.693 110.004 108.800 -0.816 0.000 2.495 56 G HA2 0.615 4.575 3.960 -0.001 0.000 0.318 56 G HA3 0.615 4.575 3.960 -0.001 0.000 0.318 56 G C -1.589 172.842 174.900 -0.782 0.000 1.257 56 G CA -0.405 43.766 45.100 -1.549 0.000 0.962 56 G HN 0.674 nan 8.290 nan 0.000 0.483 57 C N 1.899 120.775 119.300 -0.706 0.000 2.931 57 C HA 0.732 5.191 4.460 -0.001 0.000 0.370 57 C C 0.351 175.141 174.990 -0.333 0.000 1.071 57 C CA -0.531 58.151 59.018 -0.560 0.000 1.266 57 C CB 0.664 27.785 27.740 -1.032 0.000 1.691 57 C HN 1.103 nan 8.230 nan 0.000 0.511 58 S N 3.869 119.488 115.700 -0.135 0.000 2.632 58 S HA 0.718 5.187 4.470 -0.001 0.000 0.267 58 S C -0.201 174.291 174.600 -0.180 0.000 1.276 58 S CA -0.291 57.832 58.200 -0.129 0.000 0.998 58 S CB 1.147 64.358 63.200 0.018 0.000 0.953 58 S HN 0.862 nan 8.310 nan 0.000 0.547 59 T N 1.774 116.091 114.554 -0.395 0.000 2.797 59 T HA 0.513 4.863 4.350 -0.001 0.000 0.279 59 T C -0.997 173.277 174.700 -0.710 0.000 0.991 59 T CA -0.295 61.581 62.100 -0.373 0.000 0.979 59 T CB 0.270 68.949 68.868 -0.314 0.000 0.943 59 T HN 0.725 nan 8.240 nan 0.000 0.444 60 W N 0.131 121.318 121.300 -0.187 0.000 3.349 60 W HA 0.627 5.287 4.660 -0.001 0.000 0.325 60 W C 1.263 177.691 176.519 -0.153 0.000 1.198 60 W CA 0.047 57.281 57.345 -0.185 0.000 0.985 60 W CB 0.655 30.041 29.460 -0.123 0.000 1.556 60 W HN 0.870 nan 8.180 nan 0.000 0.610 61 G N 0.079 108.983 108.800 0.172 0.000 2.345 61 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.218 61 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.218 61 G C 0.749 175.706 174.900 0.094 0.000 1.058 61 G CA 1.199 46.360 45.100 0.101 0.000 0.632 61 G HN 0.726 nan 8.290 nan 0.000 0.508 62 D N 0.285 120.716 120.400 0.052 0.000 4.473 62 D HA -0.267 4.373 4.640 -0.001 0.000 0.201 62 D C 1.334 177.778 176.300 0.241 0.000 0.853 62 D CA 3.597 57.709 54.000 0.187 0.000 1.930 62 D CB -1.681 39.260 40.800 0.235 0.000 1.102 62 D HN 0.808 nan 8.370 nan 0.000 0.417 63 D N 0.542 121.057 120.400 0.192 0.000 2.234 63 D HA 0.077 4.716 4.640 -0.001 0.000 0.205 63 D C 0.334 176.782 176.300 0.246 0.000 0.962 63 D CA 0.944 55.061 54.000 0.195 0.000 0.855 63 D CB -0.147 40.731 40.800 0.129 0.000 0.951 63 D HN 0.258 nan 8.370 nan 0.000 0.500 64 S N -0.649 115.148 115.700 0.162 0.000 2.548 64 S HA 0.494 4.964 4.470 -0.001 0.000 0.286 64 S C -0.112 174.481 174.600 -0.012 0.000 1.098 64 S CA -0.816 57.413 58.200 0.048 0.000 0.930 64 S CB 2.109 65.318 63.200 0.014 0.000 1.070 64 S HN 0.076 nan 8.310 nan 0.000 0.480 65 I N 2.592 123.063 120.570 -0.165 0.000 2.588 65 I HA 0.214 4.383 4.170 -0.001 0.000 0.283 65 I C 0.092 176.158 176.117 -0.086 0.000 1.119 65 I CA 0.240 61.458 61.300 -0.136 0.000 1.419 65 I CB 0.495 38.342 38.000 -0.255 0.000 1.394 65 I HN 0.397 nan 8.210 nan 0.000 0.562 66 E N 5.775 125.954 120.200 -0.034 0.000 2.224 66 E HA 0.406 4.756 4.350 -0.001 0.000 0.265 66 E C -0.961 175.641 176.600 0.003 0.000 0.878 66 E CA -0.925 55.471 56.400 -0.007 0.000 0.759 66 E CB 2.295 32.026 29.700 0.053 0.000 1.164 66 E HN 0.244 nan 8.360 nan 0.000 0.414 67 L N 1.943 123.127 121.223 -0.066 0.000 2.453 67 L HA 0.106 4.446 4.340 -0.001 0.000 0.261 67 L C 0.934 177.844 176.870 0.066 0.000 1.179 67 L CA 0.197 54.997 54.840 -0.066 0.000 0.813 67 L CB 0.368 42.324 42.059 -0.170 0.000 1.110 67 L HN 0.396 nan 8.230 nan 0.000 0.466 68 Q N 1.245 121.125 119.800 0.134 0.000 2.304 68 Q HA -0.142 4.197 4.340 -0.001 0.000 0.301 68 Q C 0.479 176.498 176.000 0.032 0.000 1.063 68 Q CA 0.352 56.230 55.803 0.125 0.000 0.947 68 Q CB 0.741 29.595 28.738 0.192 0.000 1.201 68 Q HN 0.720 nan 8.270 nan 0.000 0.389 69 D N 2.925 123.264 120.400 -0.102 0.000 2.154 69 D HA -0.229 4.410 4.640 -0.001 0.000 0.190 69 D C 0.659 176.951 176.300 -0.014 0.000 1.003 69 D CA 2.191 56.144 54.000 -0.080 0.000 0.849 69 D CB 0.317 41.023 40.800 -0.155 0.000 0.942 69 D HN 0.612 nan 8.370 nan 0.000 0.446 70 D N -1.077 119.327 120.400 0.007 0.000 2.219 70 D HA -0.141 4.498 4.640 -0.001 0.000 0.205 70 D C 1.680 178.004 176.300 0.039 0.000 0.970 70 D CA 0.423 54.430 54.000 0.011 0.000 0.851 70 D CB -0.295 40.509 40.800 0.005 0.000 0.943 70 D HN 0.326 nan 8.370 nan 0.000 0.488 71 F N 1.156 121.087 119.950 -0.031 0.000 2.615 71 F HA 0.075 4.601 4.527 -0.001 0.000 0.297 71 F C 2.099 177.915 175.800 0.026 0.000 1.124 71 F CA 0.123 58.119 58.000 -0.008 0.000 1.451 71 F CB 0.014 39.004 39.000 -0.017 0.000 1.103 71 F HN -0.181 nan 8.300 nan 0.000 0.569 72 I N 1.123 121.787 120.570 0.155 0.000 2.118 72 I HA -0.298 3.871 4.170 -0.001 0.000 0.241 72 I C -0.501 175.676 176.117 0.101 0.000 1.070 72 I CA 1.553 62.932 61.300 0.132 0.000 1.327 72 I CB -1.845 36.194 38.000 0.066 0.000 1.034 72 I HN 0.064 nan 8.210 nan 0.000 0.405 73 P HA -0.202 nan 4.420 nan 0.000 0.216 73 P C 1.814 179.073 177.300 -0.068 0.000 1.153 73 P CA 1.310 64.393 63.100 -0.028 0.000 0.858 73 P CB -0.048 31.620 31.700 -0.054 0.000 0.789 74 L N -1.434 119.693 121.223 -0.161 0.000 2.027 74 L HA -0.079 4.260 4.340 -0.001 0.000 0.206 74 L C 2.296 179.090 176.870 -0.126 0.000 1.074 74 L CA 1.653 56.343 54.840 -0.249 0.000 0.745 74 L CB -1.575 40.162 42.059 -0.538 0.000 0.898 74 L HN -0.158 nan 8.230 nan 0.000 0.433 75 F N 0.684 120.544 119.950 -0.149 0.000 2.095 75 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 75 F C 2.123 177.925 175.800 0.002 0.000 1.104 75 F CA 2.091 60.115 58.000 0.039 0.000 1.232 75 F CB -0.426 38.685 39.000 0.186 0.000 0.987 75 F HN 0.210 nan 8.300 nan 0.000 0.475 76 D N -0.541 119.893 120.400 0.057 0.000 2.218 76 D HA -0.097 4.543 4.640 -0.001 0.000 0.204 76 D C 1.720 177.948 176.300 -0.121 0.000 0.976 76 D CA 1.344 55.319 54.000 -0.041 0.000 0.853 76 D CB -0.150 40.672 40.800 0.038 0.000 0.939 76 D HN 0.225 nan 8.370 nan 0.000 0.481 77 S N -0.191 115.433 115.700 -0.126 0.000 2.601 77 S HA 0.229 4.699 4.470 -0.001 0.000 0.244 77 S C 1.733 176.225 174.600 -0.180 0.000 1.001 77 S CA -0.321 57.795 58.200 -0.139 0.000 0.984 77 S CB 0.467 63.592 63.200 -0.125 0.000 0.842 77 S HN 0.184 nan 8.310 nan 0.000 0.474 78 L N 1.124 122.222 121.223 -0.208 0.000 2.187 78 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 78 L C 2.011 178.771 176.870 -0.185 0.000 1.100 78 L CA 1.196 55.916 54.840 -0.200 0.000 0.765 78 L CB -0.293 41.665 42.059 -0.168 0.000 0.904 78 L HN 0.286 nan 8.230 nan 0.000 0.437 79 E N 0.045 120.150 120.200 -0.159 0.000 2.204 79 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 79 E C 1.671 178.197 176.600 -0.124 0.000 0.990 79 E CA 0.988 57.316 56.400 -0.119 0.000 0.821 79 E CB -0.039 29.600 29.700 -0.101 0.000 0.750 79 E HN 0.521 nan 8.360 nan 0.000 0.477 80 E N -0.563 119.545 120.200 -0.154 0.000 2.474 80 E HA -0.002 4.347 4.350 -0.001 0.000 0.195 80 E C 1.380 177.853 176.600 -0.212 0.000 1.039 80 E CA 0.830 57.139 56.400 -0.151 0.000 0.881 80 E CB 0.281 29.899 29.700 -0.137 0.000 0.970 80 E HN 0.335 nan 8.360 nan 0.000 0.486 81 T N -2.240 112.104 114.554 -0.349 0.000 3.055 81 T HA 0.107 4.456 4.350 -0.001 0.000 0.265 81 T C 1.541 175.986 174.700 -0.425 0.000 1.111 81 T CA 0.505 62.244 62.100 -0.601 0.000 1.118 81 T CB 0.230 68.252 68.868 -1.411 0.000 0.909 81 T HN 0.207 nan 8.240 nan 0.000 0.501 82 G N 0.665 109.352 108.800 -0.190 0.000 2.207 82 G HA2 0.012 3.971 3.960 -0.001 0.000 0.216 82 G HA3 0.012 3.971 3.960 -0.001 0.000 0.216 82 G C 0.727 175.725 174.900 0.162 0.000 1.053 82 G CA -0.076 45.025 45.100 0.003 0.000 0.764 82 G HN 0.955 nan 8.290 nan 0.000 0.495 83 A N -0.703 122.217 122.820 0.168 0.000 2.119 83 A HA 0.387 4.706 4.320 -0.001 0.000 0.216 83 A C 1.430 179.116 177.584 0.170 0.000 1.152 83 A CA 1.736 53.957 52.037 0.307 0.000 0.708 83 A CB -0.030 19.141 19.000 0.285 0.000 0.805 83 A HN 1.265 nan 8.150 nan 0.000 0.460 84 Q N -0.108 119.753 119.800 0.102 0.000 2.255 84 Q HA 0.363 4.702 4.340 -0.001 0.000 0.280 84 Q C 0.952 176.995 176.000 0.073 0.000 1.068 84 Q CA 1.029 56.874 55.803 0.069 0.000 0.911 84 Q CB -0.175 28.588 28.738 0.042 0.000 1.157 84 Q HN 0.987 nan 8.270 nan 0.000 0.380 85 G N 3.180 112.017 108.800 0.063 0.000 2.175 85 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.265 85 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.265 85 G C 0.061 174.998 174.900 0.062 0.000 0.979 85 G CA 0.468 45.601 45.100 0.054 0.000 0.663 85 G HN 0.712 nan 8.290 nan 0.000 0.533 86 R N 0.783 121.333 120.500 0.084 0.000 2.390 86 R HA 0.570 4.910 4.340 -0.001 0.000 0.291 86 R C 0.383 176.712 176.300 0.050 0.000 1.070 86 R CA -0.296 55.854 56.100 0.085 0.000 1.014 86 R CB 0.374 30.758 30.300 0.140 0.000 1.007 86 R HN 0.236 nan 8.270 nan 0.000 0.466 87 K N 3.511 123.930 120.400 0.032 0.000 2.312 87 K HA 0.291 4.610 4.320 -0.001 0.000 0.287 87 K C -0.693 175.903 176.600 -0.006 0.000 1.062 87 K CA -0.486 55.812 56.287 0.017 0.000 0.934 87 K CB 0.947 33.457 32.500 0.017 0.000 1.027 87 K HN 0.491 nan 8.250 nan 0.000 0.478 88 V N -0.967 118.948 119.914 0.002 0.000 3.130 88 V HA 0.966 5.086 4.120 -0.001 0.000 0.310 88 V C -1.154 174.972 176.094 0.053 0.000 1.158 88 V CA -1.039 61.258 62.300 -0.005 0.000 1.029 88 V CB 1.927 33.738 31.823 -0.020 0.000 1.057 88 V HN 0.759 nan 8.190 nan 0.000 0.436 89 A N 0.732 123.622 122.820 0.116 0.000 2.574 89 A HA 0.867 5.187 4.320 -0.001 0.000 0.297 89 A C -0.888 176.921 177.584 0.375 0.000 1.062 89 A CA -0.366 51.820 52.037 0.249 0.000 0.686 89 A CB 1.561 20.689 19.000 0.213 0.000 1.285 89 A HN 1.346 nan 8.150 nan 0.000 0.403 90 C N 0.722 120.253 119.300 0.385 0.000 2.614 90 C HA 0.982 5.441 4.460 -0.001 0.000 0.320 90 C C -0.730 174.332 174.990 0.120 0.000 1.200 90 C CA -0.578 58.557 59.018 0.196 0.000 1.700 90 C CB 0.665 28.433 27.740 0.048 0.000 2.275 90 C HN 0.906 nan 8.230 nan 0.000 0.492 91 F N -0.259 119.574 119.950 -0.195 0.000 2.662 91 F HA 0.966 5.492 4.527 -0.001 0.000 0.312 91 F C -0.146 175.478 175.800 -0.294 0.000 1.113 91 F CA -0.726 57.030 58.000 -0.406 0.000 0.951 91 F CB 1.304 39.956 39.000 -0.579 0.000 1.344 91 F HN 0.928 nan 8.300 nan 0.000 0.462 92 G N -0.468 108.229 108.800 -0.173 0.000 2.387 92 G HA2 0.472 4.432 3.960 -0.001 0.000 0.294 92 G HA3 0.472 4.432 3.960 -0.001 0.000 0.294 92 G C -2.341 172.455 174.900 -0.172 0.000 1.509 92 G CA -0.852 44.110 45.100 -0.229 0.000 0.806 92 G HN 0.954 nan 8.290 nan 0.000 0.546 93 C N -0.071 119.142 119.300 -0.145 0.000 2.391 93 C HA 1.068 5.527 4.460 -0.001 0.000 0.339 93 C C 1.055 175.927 174.990 -0.198 0.000 1.205 93 C CA 0.753 59.700 59.018 -0.117 0.000 1.937 93 C CB 0.821 28.535 27.740 -0.044 0.000 2.341 93 C HN 1.404 nan 8.230 nan 0.000 0.516 94 G N 0.265 108.992 108.800 -0.122 0.000 2.664 94 G HA2 0.809 4.769 3.960 -0.001 0.000 0.303 94 G HA3 0.809 4.769 3.960 -0.001 0.000 0.303 94 G C -1.973 173.031 174.900 0.173 0.000 1.243 94 G CA 0.152 45.191 45.100 -0.102 0.000 0.826 94 G HN 1.255 nan 8.290 nan 0.000 0.498 95 A N -0.582 122.450 122.820 0.353 0.000 2.465 95 A HA 0.640 4.959 4.320 -0.001 0.000 0.292 95 A C 0.656 178.397 177.584 0.261 0.000 1.041 95 A CA 0.590 52.802 52.037 0.292 0.000 0.718 95 A CB 1.345 20.507 19.000 0.271 0.000 1.266 95 A HN 1.925 nan 8.150 nan 0.000 0.403 96 S N 1.037 116.590 115.700 -0.245 0.000 2.595 96 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 96 S C 1.493 175.967 174.600 -0.210 0.000 0.974 96 S CA 1.359 59.254 58.200 -0.508 0.000 0.942 96 S CB -0.509 62.209 63.200 -0.803 0.000 0.766 96 S HN 1.617 nan 8.310 nan 0.000 0.536 97 S N -0.575 115.033 115.700 -0.152 0.000 2.489 97 S HA 0.155 4.624 4.470 -0.001 0.000 0.228 97 S C 0.233 174.639 174.600 -0.322 0.000 0.995 97 S CA -0.443 57.606 58.200 -0.251 0.000 0.934 97 S CB -0.651 62.360 63.200 -0.315 0.000 0.771 97 S HN 0.566 nan 8.310 nan 0.000 0.522 98 Y N 1.890 122.161 120.300 -0.049 0.000 2.316 98 Y HA 0.401 4.951 4.550 -0.001 0.000 0.324 98 Y C 1.741 177.601 175.900 -0.067 0.000 1.267 98 Y CA -0.700 57.379 58.100 -0.035 0.000 1.311 98 Y CB 0.644 39.106 38.460 0.003 0.000 1.267 98 Y HN 0.082 nan 8.280 nan 0.000 0.516 99 E N 0.968 121.181 120.200 0.021 0.000 2.077 99 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 99 E C -0.548 175.850 176.600 -0.337 0.000 0.989 99 E CA 1.161 57.409 56.400 -0.253 0.000 0.800 99 E CB -0.008 29.405 29.700 -0.478 0.000 0.746 99 E HN 0.622 nan 8.360 nan 0.000 0.452 100 Y N 0.389 120.762 120.300 0.122 0.000 2.907 100 Y HA 0.187 4.736 4.550 -0.001 0.000 0.332 100 Y C -0.581 175.379 175.900 0.100 0.000 1.211 100 Y CA -1.060 57.087 58.100 0.077 0.000 1.387 100 Y CB -0.102 38.369 38.460 0.018 0.000 1.396 100 Y HN 0.004 nan 8.280 nan 0.000 0.519 101 F N 1.726 121.717 119.950 0.069 0.000 2.533 101 F HA 0.187 4.714 4.527 -0.001 0.000 0.378 101 F C 0.776 176.572 175.800 -0.007 0.000 1.070 101 F CA -0.560 57.455 58.000 0.024 0.000 1.172 101 F CB -0.036 38.968 39.000 0.008 0.000 1.085 101 F HN 0.632 nan 8.300 nan 0.000 0.552 102 C N 4.715 123.705 119.300 -0.516 0.000 4.365 102 C HA -0.207 4.252 4.460 -0.001 0.000 0.299 102 C C 2.115 176.916 174.990 -0.315 0.000 1.409 102 C CA 0.680 59.356 59.018 -0.570 0.000 2.007 102 C CB -2.485 24.713 27.740 -0.904 0.000 1.264 102 C HN 1.182 nan 8.230 nan 0.000 0.777 103 G N -0.102 108.600 108.800 -0.162 0.000 2.462 103 G HA2 0.048 4.007 3.960 -0.001 0.000 0.220 103 G HA3 0.048 4.007 3.960 -0.001 0.000 0.220 103 G C 1.577 176.376 174.900 -0.169 0.000 1.121 103 G CA 1.040 46.082 45.100 -0.097 0.000 0.758 103 G HN 1.072 nan 8.290 nan 0.000 0.559 104 A N 0.228 122.913 122.820 -0.225 0.000 1.933 104 A HA 0.074 4.393 4.320 -0.001 0.000 0.218 104 A C 2.599 180.031 177.584 -0.253 0.000 1.175 104 A CA 1.748 53.621 52.037 -0.275 0.000 0.628 104 A CB -0.531 18.281 19.000 -0.314 0.000 0.814 104 A HN 0.256 nan 8.150 nan 0.000 0.444 105 V N 0.911 120.677 119.914 -0.247 0.000 2.287 105 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 105 V C 2.176 178.207 176.094 -0.104 0.000 1.053 105 V CA 2.316 64.496 62.300 -0.199 0.000 1.027 105 V CB -0.889 30.803 31.823 -0.218 0.000 0.646 105 V HN 0.521 nan 8.190 nan 0.000 0.447 106 D N 0.644 120.990 120.400 -0.090 0.000 2.117 106 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 106 D C 2.228 178.530 176.300 0.004 0.000 0.987 106 D CA 1.721 55.704 54.000 -0.029 0.000 0.829 106 D CB -0.433 40.356 40.800 -0.018 0.000 0.961 106 D HN 0.460 nan 8.370 nan 0.000 0.460 107 A N 0.674 123.482 122.820 -0.021 0.000 1.902 107 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 107 A C 2.378 180.098 177.584 0.227 0.000 1.181 107 A CA 0.904 52.972 52.037 0.053 0.000 0.623 107 A CB -0.679 18.267 19.000 -0.090 0.000 0.818 107 A HN 0.189 nan 8.150 nan 0.000 0.443 108 I N -0.563 120.112 120.570 0.176 0.000 2.252 108 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 108 I C 2.469 178.701 176.117 0.192 0.000 1.102 108 I CA 1.381 62.862 61.300 0.302 0.000 1.385 108 I CB -0.409 37.690 38.000 0.165 0.000 1.064 108 I HN 0.389 nan 8.210 nan 0.000 0.414 109 E N 0.518 120.783 120.200 0.109 0.000 2.077 109 E HA -0.288 4.061 4.350 -0.001 0.000 0.193 109 E C 2.029 178.685 176.600 0.094 0.000 0.989 109 E CA 1.385 57.841 56.400 0.094 0.000 0.800 109 E CB -0.057 29.684 29.700 0.068 0.000 0.746 109 E HN 0.368 nan 8.360 nan 0.000 0.452 110 E N 1.483 121.739 120.200 0.094 0.000 2.051 110 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 110 E C 1.915 178.562 176.600 0.078 0.000 0.991 110 E CA 1.464 57.912 56.400 0.081 0.000 0.799 110 E CB 0.018 29.768 29.700 0.082 0.000 0.748 110 E HN 0.030 nan 8.360 nan 0.000 0.449 111 K N -0.271 120.189 120.400 0.100 0.000 2.057 111 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 111 K C 2.199 178.819 176.600 0.034 0.000 1.050 111 K CA 1.244 57.550 56.287 0.032 0.000 0.935 111 K CB -0.167 32.292 32.500 -0.068 0.000 0.715 111 K HN 0.167 nan 8.250 nan 0.000 0.439 112 L N 1.409 122.680 121.223 0.081 0.000 2.012 112 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 112 L C 2.519 179.432 176.870 0.071 0.000 1.073 112 L CA 1.856 56.752 54.840 0.093 0.000 0.748 112 L CB -0.551 41.582 42.059 0.123 0.000 0.891 112 L HN 0.287 nan 8.230 nan 0.000 0.431 113 K N 0.010 120.449 120.400 0.064 0.000 2.097 113 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 113 K C 1.518 178.141 176.600 0.039 0.000 1.049 113 K CA 2.088 58.406 56.287 0.052 0.000 0.933 113 K CB -0.575 31.954 32.500 0.050 0.000 0.717 113 K HN 0.387 nan 8.250 nan 0.000 0.442 114 N N 0.794 119.513 118.700 0.032 0.000 2.309 114 N HA -0.039 4.701 4.740 -0.001 0.000 0.182 114 N C 1.375 176.893 175.510 0.013 0.000 1.018 114 N CA 0.694 53.755 53.050 0.019 0.000 0.876 114 N CB -0.049 38.443 38.487 0.008 0.000 0.972 114 N HN 0.131 nan 8.380 nan 0.000 0.434 115 L N -0.282 120.951 121.223 0.017 0.000 2.591 115 L HA 0.177 4.516 4.340 -0.001 0.000 0.228 115 L C 1.089 177.978 176.870 0.032 0.000 1.133 115 L CA -0.028 54.822 54.840 0.016 0.000 0.880 115 L CB -0.078 41.992 42.059 0.018 0.000 1.033 115 L HN 0.262 nan 8.230 nan 0.000 0.450 116 G N 0.191 109.013 108.800 0.037 0.000 2.136 116 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 116 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 116 G C 0.394 175.326 174.900 0.052 0.000 0.989 116 G CA 0.078 45.202 45.100 0.040 0.000 0.682 116 G HN 0.485 nan 8.290 nan 0.000 0.522 117 A N -0.362 122.498 122.820 0.067 0.000 2.346 117 A HA 0.660 4.979 4.320 -0.001 0.000 0.252 117 A C 0.519 178.138 177.584 0.058 0.000 1.089 117 A CA 0.572 52.656 52.037 0.078 0.000 0.797 117 A CB 0.484 19.544 19.000 0.100 0.000 1.047 117 A HN 0.808 nan 8.150 nan 0.000 0.494 118 E N 1.325 121.556 120.200 0.052 0.000 2.073 118 E HA 0.366 4.716 4.350 -0.001 0.000 0.269 118 E C -0.984 175.640 176.600 0.040 0.000 0.917 118 E CA -0.675 55.749 56.400 0.040 0.000 0.757 118 E CB 0.420 30.139 29.700 0.032 0.000 1.111 118 E HN 0.468 nan 8.360 nan 0.000 0.410 119 I N 6.598 127.195 120.570 0.046 0.000 2.421 119 I HA -0.045 4.125 4.170 -0.001 0.000 0.291 119 I C 1.523 177.662 176.117 0.037 0.000 1.089 119 I CA 0.116 61.449 61.300 0.054 0.000 1.354 119 I CB 0.602 38.643 38.000 0.069 0.000 1.413 119 I HN 0.544 nan 8.210 nan 0.000 0.513 120 V N 3.449 123.374 119.914 0.019 0.000 2.951 120 V HA 0.125 4.245 4.120 -0.001 0.000 0.255 120 V C 0.704 176.781 176.094 -0.028 0.000 1.088 120 V CA 0.933 63.226 62.300 -0.013 0.000 1.109 120 V CB -0.188 31.612 31.823 -0.039 0.000 0.724 120 V HN 0.761 nan 8.190 nan 0.000 0.471 121 Q N 0.241 120.037 119.800 -0.006 0.000 2.435 121 Q HA 0.384 4.724 4.340 -0.001 0.000 0.282 121 Q C -1.676 174.416 176.000 0.153 0.000 1.020 121 Q CA -0.580 55.227 55.803 0.006 0.000 0.820 121 Q CB 2.314 30.950 28.738 -0.170 0.000 1.436 121 Q HN 0.426 nan 8.270 nan 0.000 0.395 122 D N 0.713 121.224 120.400 0.185 0.000 2.443 122 D HA 0.204 4.843 4.640 -0.001 0.000 0.239 122 D C 0.467 176.992 176.300 0.374 0.000 1.136 122 D CA 0.410 54.538 54.000 0.214 0.000 0.879 122 D CB 0.658 41.556 40.800 0.163 0.000 1.195 122 D HN 0.611 nan 8.370 nan 0.000 0.443 123 G N 0.745 109.695 108.800 0.251 0.000 2.554 123 G HA2 0.251 4.210 3.960 -0.001 0.000 0.238 123 G HA3 0.251 4.210 3.960 -0.001 0.000 0.238 123 G C -0.271 174.616 174.900 -0.021 0.000 1.259 123 G CA -0.436 44.775 45.100 0.185 0.000 0.843 123 G HN 0.374 nan 8.290 nan 0.000 0.582 124 L N 1.200 122.147 121.223 -0.459 0.000 2.260 124 L HA 0.501 4.840 4.340 -0.001 0.000 0.289 124 L C 0.420 177.074 176.870 -0.360 0.000 1.057 124 L CA -0.346 54.080 54.840 -0.690 0.000 0.811 124 L CB 0.619 41.781 42.059 -1.495 0.000 1.184 124 L HN 0.485 nan 8.230 nan 0.000 0.429 125 R N 6.555 126.921 120.500 -0.225 0.000 2.320 125 R HA 0.513 4.852 4.340 -0.001 0.000 0.319 125 R C -0.999 175.257 176.300 -0.074 0.000 0.969 125 R CA -0.671 55.289 56.100 -0.233 0.000 0.857 125 R CB 1.012 31.146 30.300 -0.277 0.000 1.160 125 R HN 0.526 nan 8.270 nan 0.000 0.491 126 I N 2.011 122.541 120.570 -0.067 0.000 2.353 126 I HA 0.158 4.328 4.170 -0.001 0.000 0.293 126 I C 0.077 176.309 176.117 0.192 0.000 0.992 126 I CA -0.515 60.817 61.300 0.053 0.000 1.268 126 I CB 1.354 39.358 38.000 0.007 0.000 1.387 126 I HN 0.456 nan 8.210 nan 0.000 0.478 127 D N 4.637 125.180 120.400 0.240 0.000 2.280 127 D HA 0.553 5.192 4.640 -0.001 0.000 0.236 127 D C 0.520 176.864 176.300 0.074 0.000 1.082 127 D CA 0.670 54.797 54.000 0.211 0.000 0.834 127 D CB 1.422 42.238 40.800 0.026 0.000 1.100 127 D HN 0.866 nan 8.370 nan 0.000 0.486 128 G N 4.003 112.837 108.800 0.056 0.000 2.553 128 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 128 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 128 G C -0.279 174.620 174.900 -0.001 0.000 1.277 128 G CA -0.246 44.862 45.100 0.013 0.000 0.910 128 G HN 0.627 nan 8.290 nan 0.000 0.576 129 D N 2.069 122.455 120.400 -0.023 0.000 2.382 129 D HA 0.318 4.957 4.640 -0.001 0.000 0.259 129 D C 0.026 176.295 176.300 -0.052 0.000 1.224 129 D CA -1.101 52.867 54.000 -0.053 0.000 0.894 129 D CB 1.168 41.925 40.800 -0.071 0.000 1.127 129 D HN 0.122 nan 8.370 nan 0.000 0.487 130 P HA -0.119 nan 4.420 nan 0.000 0.220 130 P C 1.026 178.325 177.300 -0.001 0.000 1.148 130 P CA 0.750 63.865 63.100 0.026 0.000 0.803 130 P CB 0.330 32.119 31.700 0.148 0.000 0.782 131 R N 0.198 120.547 120.500 -0.252 0.000 2.152 131 R HA 0.004 4.344 4.340 -0.001 0.000 0.232 131 R C 2.227 178.487 176.300 -0.066 0.000 1.117 131 R CA 1.340 57.276 56.100 -0.273 0.000 0.981 131 R CB -0.752 29.280 30.300 -0.446 0.000 0.870 131 R HN 0.165 nan 8.270 nan 0.000 0.451 132 A N 0.233 123.021 122.820 -0.053 0.000 2.251 132 A HA 0.289 4.608 4.320 -0.001 0.000 0.209 132 A C 1.455 179.042 177.584 0.004 0.000 1.187 132 A CA 0.723 52.746 52.037 -0.022 0.000 0.823 132 A CB 0.294 19.276 19.000 -0.030 0.000 0.846 132 A HN 0.275 nan 8.150 nan 0.000 0.486 133 A N -0.798 122.036 122.820 0.024 0.000 2.631 133 A HA 0.375 4.694 4.320 -0.001 0.000 0.294 133 A C 1.447 179.064 177.584 0.055 0.000 1.156 133 A CA 0.099 52.156 52.037 0.033 0.000 0.963 133 A CB -0.356 18.662 19.000 0.030 0.000 1.202 133 A HN 0.397 nan 8.150 nan 0.000 0.523 134 R N 0.349 120.895 120.500 0.077 0.000 2.105 134 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 134 R C 0.842 177.173 176.300 0.051 0.000 1.135 134 R CA 2.092 58.249 56.100 0.096 0.000 0.967 134 R CB -0.068 30.306 30.300 0.123 0.000 0.861 134 R HN 0.408 nan 8.270 nan 0.000 0.442 135 D N 0.441 120.864 120.400 0.038 0.000 2.178 135 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 135 D C 1.293 177.615 176.300 0.035 0.000 0.980 135 D CA 1.128 55.144 54.000 0.027 0.000 0.842 135 D CB -0.253 40.558 40.800 0.018 0.000 0.948 135 D HN 0.269 nan 8.370 nan 0.000 0.472 136 D N -0.055 120.369 120.400 0.040 0.000 2.144 136 D HA -0.044 4.595 4.640 -0.001 0.000 0.200 136 D C 2.247 178.593 176.300 0.077 0.000 0.978 136 D CA 0.339 54.372 54.000 0.055 0.000 0.833 136 D CB -0.086 40.737 40.800 0.039 0.000 0.961 136 D HN 0.292 nan 8.370 nan 0.000 0.470 137 I N 0.262 120.857 120.570 0.042 0.000 2.252 137 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 137 I C 2.422 178.582 176.117 0.072 0.000 1.102 137 I CA 0.494 61.807 61.300 0.022 0.000 1.385 137 I CB -0.140 37.833 38.000 -0.046 0.000 1.064 137 I HN -0.136 nan 8.210 nan 0.000 0.414 138 V N 1.126 121.066 119.914 0.043 0.000 2.295 138 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 138 V C 2.599 178.741 176.094 0.081 0.000 1.049 138 V CA 2.285 64.608 62.300 0.038 0.000 1.024 138 V CB -1.388 30.446 31.823 0.017 0.000 0.648 138 V HN 0.578 nan 8.190 nan 0.000 0.447 139 G N -1.695 107.157 108.800 0.087 0.000 2.418 139 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.217 139 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.217 139 G C 1.394 176.390 174.900 0.160 0.000 1.158 139 G CA 0.798 45.951 45.100 0.088 0.000 0.771 139 G HN 0.628 nan 8.290 nan 0.000 0.545 140 W N 1.692 122.987 121.300 -0.008 0.000 2.388 140 W HA 0.149 4.808 4.660 -0.001 0.000 0.294 140 W C 2.721 179.223 176.519 -0.029 0.000 1.212 140 W CA 1.855 59.193 57.345 -0.012 0.000 1.271 140 W CB -0.047 29.395 29.460 -0.031 0.000 1.126 140 W HN 0.244 nan 8.180 nan 0.000 0.535 141 A N -0.924 121.978 122.820 0.137 0.000 1.933 141 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 141 A C 1.734 179.223 177.584 -0.158 0.000 1.175 141 A CA 2.075 54.071 52.037 -0.068 0.000 0.628 141 A CB -1.366 17.615 19.000 -0.033 0.000 0.814 141 A HN 0.617 nan 8.150 nan 0.000 0.444 142 H N -0.129 118.862 119.070 -0.132 0.000 2.321 142 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 142 H C 1.577 176.813 175.328 -0.154 0.000 1.087 142 H CA 2.007 57.982 56.048 -0.123 0.000 1.319 142 H CB -0.031 29.690 29.762 -0.067 0.000 1.379 142 H HN 0.378 nan 8.280 nan 0.000 0.501 143 D N -0.292 120.111 120.400 0.006 0.000 2.149 143 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 143 D C 2.401 178.546 176.300 -0.258 0.000 0.990 143 D CA 1.160 55.105 54.000 -0.092 0.000 0.839 143 D CB -0.340 40.387 40.800 -0.121 0.000 0.948 143 D HN 0.269 nan 8.370 nan 0.000 0.460 144 V N 0.805 120.456 119.914 -0.438 0.000 2.343 144 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 144 V C 2.472 178.411 176.094 -0.259 0.000 1.051 144 V CA 1.464 63.497 62.300 -0.446 0.000 1.036 144 V CB -0.305 31.120 31.823 -0.664 0.000 0.654 144 V HN 0.155 nan 8.190 nan 0.000 0.451 145 R N 0.029 120.371 120.500 -0.263 0.000 2.096 145 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 145 R C 2.286 178.526 176.300 -0.101 0.000 1.127 145 R CA 1.462 57.465 56.100 -0.162 0.000 0.968 145 R CB -0.660 29.474 30.300 -0.276 0.000 0.861 145 R HN 0.587 nan 8.270 nan 0.000 0.440 146 G N -0.470 108.238 108.800 -0.154 0.000 2.744 146 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.211 146 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.211 146 G C 1.138 176.001 174.900 -0.062 0.000 1.143 146 G CA 0.511 45.555 45.100 -0.094 0.000 0.788 146 G HN 0.360 nan 8.290 nan 0.000 0.534 147 A N 0.061 122.833 122.820 -0.080 0.000 2.220 147 A HA 0.547 4.866 4.320 -0.001 0.000 0.211 147 A C 1.192 178.751 177.584 -0.042 0.000 1.176 147 A CA 0.097 52.094 52.037 -0.067 0.000 0.834 147 A CB -0.123 18.812 19.000 -0.107 0.000 0.868 147 A HN 0.514 nan 8.150 nan 0.000 0.488 148 I N 0.000 120.554 120.570 -0.026 0.000 2.984 148 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 148 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 148 I CB 0.000 38.015 38.000 0.025 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494