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 2w6k_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHXPLPIPS LLIAGIGCRR GCSAEHLRAL LERTLGEHGR SLAELDALAS DATA SEQUENCE IDGKRDEPGL RQLATLLERP VHFLAPAVLH DYEPRLLSPS AVALRETGCS DATA SEQUENCE SVAEAAALAL AERLGGGRAD LLGAKRSDDR ASIALARLLT ER 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 -2 G C 0.000 174.862 174.900 -0.064 0.000 0.946 -2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 -1 S N -0.529 115.256 115.700 0.142 0.000 2.515 -1 S HA 0.061 4.542 4.470 0.019 0.000 0.231 -1 S C 1.022 175.674 174.600 0.087 0.000 0.987 -1 S CA 1.275 59.525 58.200 0.082 0.000 0.936 -1 S CB -0.664 62.590 63.200 0.090 0.000 0.766 -1 S HN 0.710 nan 8.310 nan 0.000 0.528 3 L N 4.316 125.527 121.223 -0.021 0.000 2.278 3 L HA 0.381 4.733 4.340 0.019 0.000 0.287 3 L C -1.154 175.709 176.870 -0.012 0.000 1.072 3 L CA -1.103 53.726 54.840 -0.018 0.000 0.819 3 L CB 1.133 43.182 42.059 -0.017 0.000 1.176 3 L HN 0.380 nan 8.230 nan 0.000 0.435 4 P HA 0.129 nan 4.420 nan 0.000 0.194 4 P C -0.305 176.989 177.300 -0.009 0.000 1.105 4 P CA -0.010 63.085 63.100 -0.008 0.000 0.797 4 P CB 0.147 31.843 31.700 -0.008 0.000 0.687 5 I N 0.072 120.637 120.570 -0.010 0.000 2.576 5 I HA 0.175 4.357 4.170 0.019 0.000 0.288 5 I C -2.059 174.051 176.117 -0.011 0.000 1.126 5 I CA -1.742 59.552 61.300 -0.011 0.000 1.362 5 I CB -0.755 37.238 38.000 -0.011 0.000 1.419 5 I HN -0.059 nan 8.210 nan 0.000 0.533 6 P HA 0.078 nan 4.420 nan 0.000 0.271 6 P C 0.124 177.415 177.300 -0.016 0.000 1.380 6 P CA -0.165 62.927 63.100 -0.013 0.000 0.992 6 P CB 0.307 31.998 31.700 -0.014 0.000 1.230 7 S N 3.597 119.288 115.700 -0.015 0.000 4.117 7 S HA 0.209 4.691 4.470 0.019 0.000 0.191 7 S C 0.437 175.025 174.600 -0.021 0.000 1.308 7 S CA -0.756 57.434 58.200 -0.017 0.000 0.906 7 S CB -1.325 61.867 63.200 -0.013 0.000 1.565 7 S HN 0.287 nan 8.310 nan 0.000 0.439 8 L N 0.504 121.711 121.223 -0.026 0.000 2.395 8 L HA 0.824 5.176 4.340 0.019 0.000 0.269 8 L C -0.457 176.389 176.870 -0.040 0.000 1.133 8 L CA -0.881 53.940 54.840 -0.033 0.000 0.812 8 L CB 0.407 42.443 42.059 -0.039 0.000 1.125 8 L HN 0.349 nan 8.230 nan 0.000 0.452 9 L N 4.278 125.477 121.223 -0.040 0.000 2.406 9 L HA 0.683 5.034 4.340 0.019 0.000 0.272 9 L C -1.197 175.642 176.870 -0.051 0.000 0.980 9 L CA -0.226 54.586 54.840 -0.047 0.000 0.831 9 L CB 1.430 43.468 42.059 -0.036 0.000 1.253 9 L HN 0.548 nan 8.230 nan 0.000 0.406 10 I N 4.274 124.804 120.570 -0.067 0.000 2.474 10 I HA 0.668 4.850 4.170 0.019 0.000 0.294 10 I C 0.043 176.117 176.117 -0.072 0.000 1.005 10 I CA -0.729 60.528 61.300 -0.072 0.000 1.113 10 I CB 1.693 39.635 38.000 -0.097 0.000 1.289 10 I HN 0.764 nan 8.210 nan 0.000 0.436 11 A N 4.526 127.310 122.820 -0.060 0.000 2.271 11 A HA 0.768 5.100 4.320 0.019 0.000 0.317 11 A C 0.233 177.780 177.584 -0.062 0.000 1.245 11 A CA -0.463 51.542 52.037 -0.054 0.000 0.857 11 A CB 0.871 19.850 19.000 -0.035 0.000 1.175 11 A HN 0.853 nan 8.150 nan 0.000 0.512 12 G N 1.268 110.030 108.800 -0.063 0.000 2.367 12 G HA2 0.589 4.561 3.960 0.019 0.000 0.314 12 G HA3 0.589 4.561 3.960 0.019 0.000 0.314 12 G C -0.618 174.261 174.900 -0.035 0.000 1.130 12 G CA -0.418 44.644 45.100 -0.062 0.000 0.864 12 G HN 0.682 nan 8.290 nan 0.000 0.486 13 I N 1.029 121.583 120.570 -0.027 0.000 2.569 13 I HA 0.561 4.742 4.170 0.019 0.000 0.290 13 I C 0.236 176.365 176.117 0.020 0.000 1.088 13 I CA -0.852 60.449 61.300 0.001 0.000 1.047 13 I CB 2.706 40.709 38.000 0.005 0.000 1.237 13 I HN 0.627 nan 8.210 nan 0.000 0.421 14 G N 4.178 112.995 108.800 0.029 0.000 2.617 14 G HA2 0.706 4.678 3.960 0.019 0.000 0.306 14 G HA3 0.706 4.678 3.960 0.019 0.000 0.306 14 G C -1.078 173.842 174.900 0.034 0.000 1.360 14 G CA -0.556 44.567 45.100 0.037 0.000 0.983 14 G HN 0.903 nan 8.290 nan 0.000 0.496 15 C N 0.869 120.187 119.300 0.031 0.000 3.285 15 C HA 0.792 5.263 4.460 0.019 0.000 0.325 15 C C -0.260 174.728 174.990 -0.003 0.000 1.304 15 C CA -1.531 57.493 59.018 0.010 0.000 1.319 15 C CB 1.518 29.262 27.740 0.007 0.000 1.640 15 C HN 0.783 nan 8.230 nan 0.000 0.477 16 R N 0.995 121.478 120.500 -0.028 0.000 2.694 16 R HA 0.281 4.633 4.340 0.019 0.000 0.268 16 R C 0.413 176.694 176.300 -0.032 0.000 1.061 16 R CA -0.124 55.957 56.100 -0.031 0.000 1.133 16 R CB 0.321 30.593 30.300 -0.048 0.000 1.020 16 R HN 0.892 nan 8.270 nan 0.000 0.475 17 R N 0.136 120.622 120.500 -0.023 0.000 2.537 17 R HA -0.043 4.309 4.340 0.019 0.000 0.281 17 R C 0.885 177.167 176.300 -0.030 0.000 0.988 17 R CA 1.758 57.846 56.100 -0.021 0.000 1.077 17 R CB -0.064 30.226 30.300 -0.017 0.000 0.932 17 R HN 0.897 nan 8.270 nan 0.000 0.409 18 G N 2.579 111.364 108.800 -0.025 0.000 2.179 18 G HA2 -0.329 3.642 3.960 0.019 0.000 0.260 18 G HA3 -0.329 3.642 3.960 0.019 0.000 0.260 18 G C 0.293 175.168 174.900 -0.040 0.000 0.977 18 G CA 0.030 45.114 45.100 -0.027 0.000 0.641 18 G HN 0.794 nan 8.290 nan 0.000 0.533 19 C N 2.958 122.222 119.300 -0.060 0.000 2.590 19 C HA 0.552 5.024 4.460 0.019 0.000 0.411 19 C C 1.697 176.669 174.990 -0.030 0.000 1.420 19 C CA 0.320 59.277 59.018 -0.102 0.000 1.643 19 C CB -0.855 26.808 27.740 -0.128 0.000 2.528 19 C HN 1.240 nan 8.230 nan 0.000 0.606 20 S N 4.971 120.670 115.700 -0.003 0.000 2.603 20 S HA 0.469 4.951 4.470 0.019 0.000 0.268 20 S C 0.990 175.633 174.600 0.073 0.000 1.317 20 S CA -0.105 58.122 58.200 0.044 0.000 1.012 20 S CB 1.417 64.653 63.200 0.060 0.000 0.926 20 S HN 1.210 nan 8.310 nan 0.000 0.539 21 A N 1.593 124.447 122.820 0.056 0.000 1.940 21 A HA -0.099 4.232 4.320 0.019 0.000 0.219 21 A C 1.971 179.593 177.584 0.063 0.000 1.176 21 A CA 1.859 53.929 52.037 0.055 0.000 0.631 21 A CB -1.139 17.884 19.000 0.039 0.000 0.814 21 A HN 0.936 nan 8.150 nan 0.000 0.446 22 E N -1.263 118.975 120.200 0.064 0.000 2.077 22 E HA -0.184 4.178 4.350 0.019 0.000 0.193 22 E C 1.865 178.508 176.600 0.070 0.000 0.989 22 E CA 1.526 57.958 56.400 0.054 0.000 0.800 22 E CB -0.418 29.309 29.700 0.044 0.000 0.746 22 E HN 0.897 nan 8.360 nan 0.000 0.452 23 H N 0.190 119.266 119.070 0.009 0.000 2.326 23 H HA -0.009 4.558 4.556 0.018 0.000 0.301 23 H C 1.878 177.212 175.328 0.010 0.000 1.081 23 H CA 1.486 57.540 56.048 0.010 0.000 1.334 23 H CB -0.027 29.741 29.762 0.011 0.000 1.385 23 H HN 0.045 nan 8.280 nan 0.000 0.504 24 L N 0.077 121.436 121.223 0.226 0.000 2.042 24 L HA -0.195 4.157 4.340 0.019 0.000 0.210 24 L C 2.816 179.724 176.870 0.062 0.000 1.076 24 L CA 1.643 56.571 54.840 0.146 0.000 0.749 24 L CB -0.461 41.658 42.059 0.100 0.000 0.893 24 L HN 0.328 nan 8.230 nan 0.000 0.432 25 R N 0.351 120.876 120.500 0.042 0.000 2.081 25 R HA -0.173 4.178 4.340 0.019 0.000 0.235 25 R C 2.333 178.629 176.300 -0.007 0.000 1.131 25 R CA 1.438 57.547 56.100 0.015 0.000 0.960 25 R CB -0.209 30.099 30.300 0.013 0.000 0.856 25 R HN 0.337 nan 8.270 nan 0.000 0.436 26 A N 0.986 123.786 122.820 -0.034 0.000 1.902 26 A HA -0.152 4.180 4.320 0.019 0.000 0.217 26 A C 2.011 179.555 177.584 -0.067 0.000 1.181 26 A CA 1.141 53.139 52.037 -0.066 0.000 0.623 26 A CB -0.515 18.417 19.000 -0.114 0.000 0.818 26 A HN 0.384 nan 8.150 nan 0.000 0.443 27 L N -0.887 120.292 121.223 -0.073 0.000 2.109 27 L HA -0.042 4.309 4.340 0.019 0.000 0.207 27 L C 2.198 179.067 176.870 -0.002 0.000 1.086 27 L CA 1.705 56.522 54.840 -0.038 0.000 0.760 27 L CB -0.569 41.488 42.059 -0.003 0.000 0.910 27 L HN 0.349 nan 8.230 nan 0.000 0.437 28 L N -0.279 120.948 121.223 0.007 0.000 2.017 28 L HA -0.210 4.142 4.340 0.019 0.000 0.208 28 L C 2.385 179.261 176.870 0.009 0.000 1.073 28 L CA 1.843 56.690 54.840 0.012 0.000 0.745 28 L CB -0.762 41.304 42.059 0.011 0.000 0.894 28 L HN 0.383 nan 8.230 nan 0.000 0.432 29 E N -0.898 119.302 120.200 -0.000 0.000 2.085 29 E HA -0.276 4.085 4.350 0.019 0.000 0.194 29 E C 2.322 178.922 176.600 0.000 0.000 0.994 29 E CA 1.175 57.574 56.400 -0.001 0.000 0.801 29 E CB -0.051 29.644 29.700 -0.009 0.000 0.743 29 E HN 0.305 nan 8.360 nan 0.000 0.453 30 R N 0.083 120.579 120.500 -0.007 0.000 2.081 30 R HA -0.081 4.270 4.340 0.019 0.000 0.235 30 R C 2.368 178.674 176.300 0.009 0.000 1.131 30 R CA 1.777 57.873 56.100 -0.008 0.000 0.960 30 R CB -0.666 29.622 30.300 -0.018 0.000 0.856 30 R HN 0.093 nan 8.270 nan 0.000 0.436 31 T N 0.785 115.356 114.554 0.029 0.000 2.777 31 T HA -0.072 4.289 4.350 0.019 0.000 0.266 31 T C 1.750 176.522 174.700 0.121 0.000 1.040 31 T CA 1.184 63.328 62.100 0.073 0.000 1.141 31 T CB -0.177 68.731 68.868 0.067 0.000 0.868 31 T HN 0.101 nan 8.240 nan 0.000 0.444 32 L N 0.701 121.969 121.223 0.074 0.000 2.046 32 L HA -0.027 4.325 4.340 0.019 0.000 0.208 32 L C 3.009 179.919 176.870 0.066 0.000 1.077 32 L CA 1.397 56.281 54.840 0.074 0.000 0.747 32 L CB -0.960 41.120 42.059 0.035 0.000 0.896 32 L HN 0.361 nan 8.230 nan 0.000 0.432 33 G N -0.640 108.177 108.800 0.029 0.000 2.440 33 G HA2 -0.247 3.725 3.960 0.019 0.000 0.218 33 G HA3 -0.247 3.725 3.960 0.019 0.000 0.218 33 G C 1.404 176.289 174.900 -0.025 0.000 1.154 33 G CA 0.585 45.686 45.100 0.002 0.000 0.767 33 G HN 0.407 nan 8.290 nan 0.000 0.552 34 E N -0.141 120.025 120.200 -0.056 0.000 2.118 34 E HA -0.148 4.214 4.350 0.019 0.000 0.195 34 E C 1.549 177.960 176.600 -0.315 0.000 0.992 34 E CA 0.995 57.281 56.400 -0.190 0.000 0.804 34 E CB -0.138 29.414 29.700 -0.247 0.000 0.741 34 E HN 0.655 nan 8.360 nan 0.000 0.458 35 H N -1.226 117.839 119.070 -0.008 0.000 2.519 35 H HA 0.229 4.786 4.556 0.002 0.000 0.289 35 H C 0.840 176.164 175.328 -0.008 0.000 1.040 35 H CA 0.323 56.366 56.048 -0.008 0.000 1.165 35 H CB 0.779 30.536 29.762 -0.009 0.000 1.462 35 H HN 0.245 nan 8.280 nan 0.000 0.555 36 G N 1.255 110.084 108.800 0.049 0.000 2.258 36 G HA2 -0.355 3.616 3.960 0.019 0.000 0.274 36 G HA3 -0.355 3.616 3.960 0.019 0.000 0.274 36 G C 0.087 175.010 174.900 0.039 0.000 1.021 36 G CA 0.024 45.142 45.100 0.031 0.000 0.798 36 G HN 0.223 nan 8.290 nan 0.000 0.507 37 R N -0.118 120.413 120.500 0.051 0.000 2.540 37 R HA 0.724 5.076 4.340 0.019 0.000 0.287 37 R C 0.440 176.752 176.300 0.022 0.000 0.980 37 R CA -0.035 56.085 56.100 0.034 0.000 0.966 37 R CB 1.533 31.855 30.300 0.036 0.000 1.106 37 R HN 0.259 nan 8.270 nan 0.000 0.480 38 S N 1.655 117.362 115.700 0.012 0.000 2.617 38 S HA 0.255 4.737 4.470 0.019 0.000 0.283 38 S C 1.321 175.924 174.600 0.005 0.000 1.189 38 S CA -0.651 57.553 58.200 0.007 0.000 1.036 38 S CB 0.609 63.811 63.200 0.004 0.000 1.014 38 S HN 0.629 nan 8.310 nan 0.000 0.522 39 L N 3.235 124.460 121.223 0.003 0.000 2.129 39 L HA -0.126 4.226 4.340 0.019 0.000 0.212 39 L C 2.794 179.663 176.870 -0.001 0.000 1.087 39 L CA 1.570 56.411 54.840 0.001 0.000 0.757 39 L CB -0.729 41.331 42.059 0.001 0.000 0.896 39 L HN 0.902 nan 8.230 nan 0.000 0.434 40 A N -0.358 122.461 122.820 -0.000 0.000 2.024 40 A HA -0.221 4.111 4.320 0.019 0.000 0.220 40 A C 2.103 179.686 177.584 -0.002 0.000 1.164 40 A CA 1.647 53.683 52.037 -0.001 0.000 0.643 40 A CB -0.343 18.656 19.000 -0.001 0.000 0.806 40 A HN 0.519 nan 8.150 nan 0.000 0.451 41 E N -0.674 119.525 120.200 -0.002 0.000 2.371 41 E HA 0.134 4.495 4.350 0.019 0.000 0.194 41 E C -0.028 176.567 176.600 -0.009 0.000 1.012 41 E CA -0.354 56.043 56.400 -0.005 0.000 0.860 41 E CB -0.046 29.652 29.700 -0.003 0.000 0.811 41 E HN 0.526 nan 8.360 nan 0.000 0.502 42 L N 2.147 123.364 121.223 -0.009 0.000 2.490 42 L HA -0.060 4.291 4.340 0.019 0.000 0.274 42 L C 0.948 177.812 176.870 -0.011 0.000 1.201 42 L CA 0.205 55.037 54.840 -0.013 0.000 0.869 42 L CB 0.503 42.555 42.059 -0.011 0.000 1.123 42 L HN 0.109 nan 8.230 nan 0.000 0.484 43 D N 2.173 122.564 120.400 -0.015 0.000 2.262 43 D HA 0.194 4.845 4.640 0.019 0.000 0.212 43 D C 0.331 176.632 176.300 0.002 0.000 0.964 43 D CA 0.698 54.692 54.000 -0.009 0.000 0.875 43 D CB 0.894 41.684 40.800 -0.017 0.000 0.996 43 D HN 0.589 nan 8.370 nan 0.000 0.497 44 A N 0.020 122.838 122.820 -0.004 0.000 2.601 44 A HA 0.597 4.929 4.320 0.019 0.000 0.291 44 A C -1.727 175.853 177.584 -0.008 0.000 1.075 44 A CA -0.635 51.414 52.037 0.022 0.000 0.671 44 A CB 0.734 19.774 19.000 0.066 0.000 1.277 44 A HN 0.023 nan 8.150 nan 0.000 0.417 45 L N 0.177 121.393 121.223 -0.012 0.000 2.330 45 L HA 0.870 5.222 4.340 0.019 0.000 0.271 45 L C 0.309 177.122 176.870 -0.095 0.000 1.013 45 L CA -0.719 54.083 54.840 -0.063 0.000 0.816 45 L CB 1.991 43.998 42.059 -0.088 0.000 1.287 45 L HN 1.000 nan 8.230 nan 0.000 0.435 46 A N 1.294 124.038 122.820 -0.128 0.000 2.449 46 A HA 0.848 5.180 4.320 0.019 0.000 0.302 46 A C -0.781 176.702 177.584 -0.168 0.000 1.048 46 A CA -0.368 51.575 52.037 -0.158 0.000 0.708 46 A CB 2.172 21.099 19.000 -0.121 0.000 1.274 46 A HN 0.590 nan 8.150 nan 0.000 0.410 47 S N 0.452 116.033 115.700 -0.198 0.000 2.790 47 S HA 0.687 5.169 4.470 0.019 0.000 0.292 47 S C -1.253 173.400 174.600 0.088 0.000 1.197 47 S CA -0.428 57.747 58.200 -0.041 0.000 0.851 47 S CB 0.817 64.031 63.200 0.023 0.000 1.217 47 S HN 1.100 nan 8.310 nan 0.000 0.526 48 I N 1.819 122.493 120.570 0.174 0.000 2.440 48 I HA 0.393 4.575 4.170 0.019 0.000 0.294 48 I C -0.557 175.724 176.117 0.273 0.000 0.995 48 I CA -0.345 61.064 61.300 0.181 0.000 1.306 48 I CB 1.015 39.083 38.000 0.113 0.000 1.407 48 I HN 0.594 nan 8.210 nan 0.000 0.501 49 D N 4.093 124.616 120.400 0.206 0.000 2.283 49 D HA 0.709 5.360 4.640 0.019 0.000 0.248 49 D C -0.082 176.245 176.300 0.045 0.000 1.072 49 D CA 0.275 54.355 54.000 0.132 0.000 0.929 49 D CB 1.716 42.591 40.800 0.124 0.000 1.182 49 D HN 0.808 nan 8.370 nan 0.000 0.433 50 G N 1.316 110.099 108.800 -0.027 0.000 2.348 50 G HA2 0.072 4.044 3.960 0.019 0.000 0.296 50 G HA3 0.072 4.044 3.960 0.019 0.000 0.296 50 G C 0.005 174.868 174.900 -0.061 0.000 1.258 50 G CA -0.489 44.595 45.100 -0.026 0.000 0.868 50 G HN 0.374 nan 8.290 nan 0.000 0.488 51 K N -0.222 120.150 120.400 -0.046 0.000 2.314 51 K HA 0.076 4.408 4.320 0.019 0.000 0.198 51 K C 1.200 177.761 176.600 -0.066 0.000 1.045 51 K CA 0.084 56.338 56.287 -0.055 0.000 0.988 51 K CB 0.122 32.600 32.500 -0.037 0.000 0.783 51 K HN 0.500 nan 8.250 nan 0.000 0.484 52 R N 1.589 122.052 120.500 -0.062 0.000 2.570 52 R HA 0.020 4.372 4.340 0.019 0.000 0.277 52 R C -0.272 175.967 176.300 -0.101 0.000 1.039 52 R CA -0.255 55.807 56.100 -0.063 0.000 1.065 52 R CB 0.177 30.452 30.300 -0.042 0.000 0.964 52 R HN -0.187 nan 8.270 nan 0.000 0.428 53 D N 1.320 121.669 120.400 -0.086 0.000 2.362 53 D HA 0.010 4.662 4.640 0.019 0.000 0.242 53 D C -0.334 175.908 176.300 -0.096 0.000 1.132 53 D CA 0.054 53.992 54.000 -0.103 0.000 0.907 53 D CB 0.810 41.569 40.800 -0.067 0.000 1.195 53 D HN 0.586 nan 8.370 nan 0.000 0.429 54 E N 3.268 123.397 120.200 -0.118 0.000 3.582 54 E HA 0.147 4.509 4.350 0.019 0.000 0.217 54 E C -1.738 174.876 176.600 0.025 0.000 1.092 54 E CA -1.228 55.146 56.400 -0.044 0.000 1.365 54 E CB 1.218 30.869 29.700 -0.081 0.000 1.278 54 E HN 0.421 nan 8.360 nan 0.000 0.439 55 P HA -0.108 nan 4.420 nan 0.000 0.217 55 P C 1.516 178.840 177.300 0.040 0.000 1.151 55 P CA 0.937 64.050 63.100 0.022 0.000 0.828 55 P CB 0.254 31.958 31.700 0.006 0.000 0.788 56 G N 0.749 109.573 108.800 0.040 0.000 2.476 56 G HA2 -0.233 3.738 3.960 0.019 0.000 0.218 56 G HA3 -0.233 3.738 3.960 0.019 0.000 0.218 56 G C 1.696 176.636 174.900 0.066 0.000 1.164 56 G CA 0.652 45.780 45.100 0.046 0.000 0.768 56 G HN 0.234 nan 8.290 nan 0.000 0.560 57 L N -0.466 120.818 121.223 0.100 0.000 2.056 57 L HA 0.021 4.373 4.340 0.019 0.000 0.207 57 L C 3.207 180.145 176.870 0.114 0.000 1.078 57 L CA 0.750 55.662 54.840 0.121 0.000 0.749 57 L CB -0.256 41.931 42.059 0.213 0.000 0.901 57 L HN 0.142 nan 8.230 nan 0.000 0.433 58 R N -0.398 120.185 120.500 0.139 0.000 2.096 58 R HA -0.178 4.173 4.340 0.019 0.000 0.235 58 R C 2.261 178.594 176.300 0.055 0.000 1.127 58 R CA 1.329 57.492 56.100 0.104 0.000 0.968 58 R CB -0.262 30.094 30.300 0.094 0.000 0.861 58 R HN 0.506 nan 8.270 nan 0.000 0.440 59 Q N 0.288 120.116 119.800 0.047 0.000 2.119 59 Q HA -0.145 4.207 4.340 0.019 0.000 0.201 59 Q C 2.116 178.132 176.000 0.027 0.000 0.972 59 Q CA 0.960 56.782 55.803 0.031 0.000 0.847 59 Q CB -0.113 28.642 28.738 0.029 0.000 0.903 59 Q HN 0.149 nan 8.270 nan 0.000 0.433 60 L N 0.768 122.011 121.223 0.032 0.000 2.046 60 L HA -0.144 4.207 4.340 0.019 0.000 0.208 60 L C 2.150 179.028 176.870 0.012 0.000 1.077 60 L CA 2.070 56.924 54.840 0.023 0.000 0.747 60 L CB -0.807 41.267 42.059 0.027 0.000 0.896 60 L HN 0.131 nan 8.230 nan 0.000 0.432 61 A N -1.848 120.978 122.820 0.010 0.000 1.902 61 A HA -0.206 4.125 4.320 0.019 0.000 0.217 61 A C 2.288 179.872 177.584 -0.000 0.000 1.181 61 A CA 2.288 54.322 52.037 -0.004 0.000 0.623 61 A CB -1.155 17.837 19.000 -0.014 0.000 0.818 61 A HN 0.500 nan 8.150 nan 0.000 0.443 62 T N 0.362 114.921 114.554 0.008 0.000 2.777 62 T HA -0.059 4.303 4.350 0.019 0.000 0.266 62 T C 1.813 176.517 174.700 0.005 0.000 1.040 62 T CA 1.367 63.471 62.100 0.006 0.000 1.141 62 T CB -0.386 68.489 68.868 0.010 0.000 0.868 62 T HN 0.371 nan 8.240 nan 0.000 0.444 63 L N 0.496 121.724 121.223 0.008 0.000 2.013 63 L HA -0.089 4.263 4.340 0.019 0.000 0.212 63 L C 2.313 179.185 176.870 0.004 0.000 1.073 63 L CA 1.328 56.172 54.840 0.007 0.000 0.753 63 L CB -0.530 41.535 42.059 0.010 0.000 0.890 63 L HN 0.266 nan 8.230 nan 0.000 0.432 64 L N -0.698 120.526 121.223 0.002 0.000 2.478 64 L HA -0.064 4.287 4.340 0.019 0.000 0.223 64 L C 0.571 177.440 176.870 -0.001 0.000 1.140 64 L CA 0.212 55.053 54.840 0.000 0.000 0.842 64 L CB -0.404 41.653 42.059 -0.002 0.000 0.953 64 L HN 0.301 nan 8.230 nan 0.000 0.452 65 E N 0.235 120.434 120.200 -0.001 0.000 2.360 65 E HA -0.250 4.111 4.350 0.019 0.000 0.238 65 E C 0.148 176.746 176.600 -0.003 0.000 1.186 65 E CA 0.272 56.671 56.400 -0.002 0.000 0.719 65 E CB -1.068 28.631 29.700 -0.000 0.000 1.236 65 E HN 0.356 nan 8.360 nan 0.000 0.386 66 R N 0.183 120.679 120.500 -0.007 0.000 2.698 66 R HA 0.395 4.746 4.340 0.019 0.000 0.275 66 R C -2.606 173.682 176.300 -0.020 0.000 1.001 66 R CA -1.826 54.270 56.100 -0.006 0.000 0.896 66 R CB 1.495 31.793 30.300 -0.004 0.000 1.218 66 R HN -0.127 nan 8.270 nan 0.000 0.462 67 P HA 0.155 nan 4.420 nan 0.000 0.277 67 P C -1.154 176.080 177.300 -0.109 0.000 1.240 67 P CA -0.375 62.671 63.100 -0.089 0.000 0.798 67 P CB 1.371 33.005 31.700 -0.109 0.000 0.979 68 V N 3.420 123.206 119.914 -0.215 0.000 2.495 68 V HA 0.370 4.502 4.120 0.019 0.000 0.298 68 V C -0.664 175.128 176.094 -0.504 0.000 1.031 68 V CA -0.604 61.513 62.300 -0.305 0.000 0.871 68 V CB 0.808 32.439 31.823 -0.318 0.000 0.988 68 V HN 0.548 nan 8.190 nan 0.000 0.432 69 H N 6.231 125.055 119.070 -0.411 0.000 2.466 69 H HA 0.429 4.996 4.556 0.019 0.000 0.338 69 H C -1.398 173.645 175.328 -0.475 0.000 1.091 69 H CA -0.208 55.668 56.048 -0.287 0.000 1.207 69 H CB 1.706 31.382 29.762 -0.144 0.000 1.466 69 H HN 0.575 nan 8.280 nan 0.000 0.493 70 F N 3.067 123.072 119.950 0.092 0.000 2.402 70 F HA 0.259 4.798 4.527 0.020 0.000 0.355 70 F C -0.124 175.712 175.800 0.061 0.000 1.123 70 F CA -0.701 57.333 58.000 0.056 0.000 1.021 70 F CB 0.917 39.932 39.000 0.027 0.000 1.160 70 F HN 0.199 nan 8.300 nan 0.000 0.451 71 L N 3.032 124.365 121.223 0.182 0.000 2.334 71 L HA 0.711 5.063 4.340 0.019 0.000 0.275 71 L C 0.379 177.321 176.870 0.119 0.000 1.036 71 L CA -0.712 54.201 54.840 0.122 0.000 0.807 71 L CB 1.353 43.450 42.059 0.063 0.000 1.231 71 L HN 0.709 nan 8.230 nan 0.000 0.438 72 A N 3.433 126.313 122.820 0.101 0.000 2.498 72 A HA 0.299 4.631 4.320 0.019 0.000 0.239 72 A C -1.642 175.996 177.584 0.090 0.000 1.068 72 A CA -0.710 51.379 52.037 0.087 0.000 0.766 72 A CB -0.276 18.768 19.000 0.073 0.000 1.003 72 A HN 0.692 nan 8.150 nan 0.000 0.497 73 P HA -0.228 nan 4.420 nan 0.000 0.216 73 P C 1.632 178.994 177.300 0.103 0.000 1.153 73 P CA 2.450 65.600 63.100 0.082 0.000 0.858 73 P CB 0.131 31.864 31.700 0.054 0.000 0.789 74 A N -0.900 121.969 122.820 0.082 0.000 1.972 74 A HA -0.144 4.188 4.320 0.019 0.000 0.219 74 A C 2.304 179.974 177.584 0.143 0.000 1.169 74 A CA 1.603 53.696 52.037 0.093 0.000 0.635 74 A CB -1.633 17.398 19.000 0.051 0.000 0.810 74 A HN 0.043 nan 8.150 nan 0.000 0.446 75 V N 0.314 120.306 119.914 0.131 0.000 2.307 75 V HA -0.245 3.887 4.120 0.019 0.000 0.245 75 V C 2.536 178.774 176.094 0.240 0.000 1.045 75 V CA 1.848 64.245 62.300 0.161 0.000 1.024 75 V CB -0.747 31.158 31.823 0.137 0.000 0.651 75 V HN 0.583 nan 8.190 nan 0.000 0.449 76 L N -0.300 121.046 121.223 0.205 0.000 2.079 76 L HA -0.242 4.110 4.340 0.019 0.000 0.210 76 L C 2.588 179.609 176.870 0.252 0.000 1.081 76 L CA 2.198 57.170 54.840 0.219 0.000 0.752 76 L CB -1.001 41.136 42.059 0.130 0.000 0.896 76 L HN 0.487 nan 8.230 nan 0.000 0.433 77 H N 0.602 119.742 119.070 0.116 0.000 2.422 77 H HA -0.204 4.365 4.556 0.020 0.000 0.298 77 H C 1.734 177.085 175.328 0.038 0.000 1.098 77 H CA 1.738 57.828 56.048 0.070 0.000 1.315 77 H CB -0.059 29.727 29.762 0.039 0.000 1.382 77 H HN 0.228 nan 8.280 nan 0.000 0.523 78 D N -0.489 119.874 120.400 -0.062 0.000 2.271 78 D HA -0.187 4.465 4.640 0.019 0.000 0.207 78 D C 0.818 176.832 176.300 -0.476 0.000 0.983 78 D CA 1.140 54.963 54.000 -0.294 0.000 0.878 78 D CB -0.184 40.417 40.800 -0.332 0.000 0.920 78 D HN 0.601 nan 8.370 nan 0.000 0.479 79 Y N 0.138 120.369 120.300 -0.115 0.000 2.467 79 Y HA 0.118 4.679 4.550 0.017 0.000 0.250 79 Y C 1.931 177.774 175.900 -0.096 0.000 1.155 79 Y CA -0.314 57.735 58.100 -0.084 0.000 1.249 79 Y CB 0.447 38.879 38.460 -0.047 0.000 1.146 79 Y HN -0.227 nan 8.280 nan 0.000 0.524 80 E N 0.878 121.039 120.200 -0.064 0.000 2.086 80 E HA -0.221 4.141 4.350 0.019 0.000 0.205 80 E C -0.682 175.890 176.600 -0.046 0.000 1.027 80 E CA 1.677 58.032 56.400 -0.074 0.000 0.830 80 E CB -1.550 28.035 29.700 -0.192 0.000 0.751 80 E HN 0.393 nan 8.360 nan 0.000 0.456 81 P HA -0.047 nan 4.420 nan 0.000 0.228 81 P C 0.825 178.115 177.300 -0.016 0.000 1.151 81 P CA 1.133 64.205 63.100 -0.047 0.000 0.770 81 P CB -0.031 31.628 31.700 -0.070 0.000 0.786 82 R N -1.627 118.878 120.500 0.009 0.000 2.365 82 R HA 0.239 4.590 4.340 0.019 0.000 0.223 82 R C 0.621 176.943 176.300 0.037 0.000 0.899 82 R CA -0.213 55.907 56.100 0.034 0.000 1.059 82 R CB 0.025 30.373 30.300 0.079 0.000 1.086 82 R HN 0.233 nan 8.270 nan 0.000 0.522 83 L N 1.266 122.509 121.223 0.033 0.000 2.467 83 L HA 0.084 4.436 4.340 0.019 0.000 0.270 83 L C 1.360 178.241 176.870 0.018 0.000 1.205 83 L CA 0.046 54.902 54.840 0.027 0.000 0.828 83 L CB 0.559 42.635 42.059 0.029 0.000 1.101 83 L HN 0.078 nan 8.230 nan 0.000 0.479 84 L N 0.366 121.598 121.223 0.015 0.000 2.537 84 L HA 0.144 4.496 4.340 0.019 0.000 0.224 84 L C 0.358 177.238 176.870 0.016 0.000 1.065 84 L CA 0.388 55.237 54.840 0.014 0.000 0.860 84 L CB 0.383 42.450 42.059 0.013 0.000 1.086 84 L HN 0.547 nan 8.230 nan 0.000 0.482 85 S N 1.121 116.831 115.700 0.017 0.000 2.216 85 S HA 0.308 4.789 4.470 0.019 0.000 0.156 85 S C -2.506 172.106 174.600 0.020 0.000 1.665 85 S CA -0.900 57.311 58.200 0.018 0.000 1.262 85 S CB 0.746 63.958 63.200 0.019 0.000 1.207 85 S HN -0.047 nan 8.310 nan 0.000 0.427 86 P HA 0.085 nan 4.420 nan 0.000 0.265 86 P C -0.330 176.983 177.300 0.022 0.000 1.187 86 P CA 0.218 63.332 63.100 0.023 0.000 0.766 86 P CB 0.698 32.411 31.700 0.021 0.000 0.820 87 S N 1.432 117.146 115.700 0.024 0.000 2.552 87 S HA 0.524 5.006 4.470 0.019 0.000 0.314 87 S C 1.154 175.768 174.600 0.023 0.000 1.099 87 S CA -0.210 58.004 58.200 0.023 0.000 1.070 87 S CB 0.965 64.179 63.200 0.024 0.000 0.998 87 S HN 0.428 nan 8.310 nan 0.000 0.474 88 A N 4.796 127.628 122.820 0.020 0.000 1.902 88 A HA 0.021 4.353 4.320 0.019 0.000 0.217 88 A C 1.982 179.576 177.584 0.018 0.000 1.181 88 A CA 1.934 53.982 52.037 0.018 0.000 0.623 88 A CB -1.060 17.949 19.000 0.015 0.000 0.818 88 A HN 0.824 nan 8.150 nan 0.000 0.443 89 V N -0.044 119.880 119.914 0.017 0.000 2.255 89 V HA -0.277 3.855 4.120 0.019 0.000 0.247 89 V C 3.083 179.189 176.094 0.020 0.000 1.051 89 V CA 2.079 64.388 62.300 0.016 0.000 1.018 89 V CB -1.378 30.453 31.823 0.014 0.000 0.641 89 V HN 0.627 nan 8.190 nan 0.000 0.445 90 A N -0.138 122.696 122.820 0.024 0.000 1.883 90 A HA -0.198 4.133 4.320 0.019 0.000 0.217 90 A C 2.289 179.892 177.584 0.032 0.000 1.186 90 A CA 2.042 54.097 52.037 0.029 0.000 0.624 90 A CB -0.675 18.345 19.000 0.033 0.000 0.822 90 A HN 0.412 nan 8.150 nan 0.000 0.444 91 L N -0.305 120.937 121.223 0.032 0.000 2.012 91 L HA -0.177 4.174 4.340 0.019 0.000 0.210 91 L C 2.534 179.420 176.870 0.028 0.000 1.073 91 L CA 2.393 57.254 54.840 0.035 0.000 0.748 91 L CB -0.909 41.171 42.059 0.035 0.000 0.891 91 L HN 0.524 nan 8.230 nan 0.000 0.431 92 R N -0.308 120.205 120.500 0.021 0.000 2.073 92 R HA -0.169 4.182 4.340 0.019 0.000 0.234 92 R C 1.950 178.259 176.300 0.014 0.000 1.134 92 R CA 1.529 57.638 56.100 0.016 0.000 0.952 92 R CB 0.041 30.348 30.300 0.013 0.000 0.850 92 R HN 0.449 nan 8.270 nan 0.000 0.433 93 E N -0.870 119.340 120.200 0.016 0.000 2.170 93 E HA -0.067 4.295 4.350 0.019 0.000 0.191 93 E C 1.719 178.330 176.600 0.018 0.000 0.981 93 E CA 1.717 58.126 56.400 0.015 0.000 0.830 93 E CB 0.271 29.980 29.700 0.015 0.000 0.775 93 E HN 0.565 nan 8.360 nan 0.000 0.470 94 T N -4.749 109.820 114.554 0.025 0.000 2.954 94 T HA 0.348 4.710 4.350 0.019 0.000 0.252 94 T C 1.524 176.245 174.700 0.034 0.000 0.983 94 T CA 0.817 62.936 62.100 0.032 0.000 0.941 94 T CB 0.903 69.796 68.868 0.043 0.000 1.141 94 T HN 0.189 nan 8.240 nan 0.000 0.500 95 G N 0.775 109.596 108.800 0.035 0.000 2.199 95 G HA2 -0.250 3.721 3.960 0.019 0.000 0.254 95 G HA3 -0.250 3.721 3.960 0.019 0.000 0.254 95 G C 0.333 175.285 174.900 0.086 0.000 0.982 95 G CA 0.032 45.155 45.100 0.039 0.000 0.632 95 G HN 1.131 nan 8.290 nan 0.000 0.529 96 C N 0.811 120.162 119.300 0.086 0.000 2.382 96 C HA 0.815 5.287 4.460 0.019 0.000 0.327 96 C C 1.981 177.015 174.990 0.074 0.000 1.250 96 C CA 0.549 59.629 59.018 0.105 0.000 1.707 96 C CB 1.283 29.081 27.740 0.098 0.000 2.272 96 C HN 0.422 nan 8.230 nan 0.000 0.506 97 S N 2.167 117.909 115.700 0.071 0.000 2.461 97 S HA 0.038 4.520 4.470 0.019 0.000 0.228 97 S C 0.611 175.235 174.600 0.040 0.000 1.005 97 S CA 0.986 59.216 58.200 0.050 0.000 0.942 97 S CB -0.077 63.150 63.200 0.044 0.000 0.776 97 S HN 0.942 nan 8.310 nan 0.000 0.514 98 S N 0.132 115.856 115.700 0.040 0.000 2.614 98 S HA 0.324 4.805 4.470 0.019 0.000 0.259 98 S C 0.566 175.183 174.600 0.027 0.000 1.118 98 S CA -0.624 57.594 58.200 0.029 0.000 1.065 98 S CB 0.889 64.102 63.200 0.021 0.000 1.121 98 S HN -0.067 nan 8.310 nan 0.000 0.458 99 V N 4.823 124.754 119.914 0.028 0.000 2.295 99 V HA -0.113 4.019 4.120 0.019 0.000 0.246 99 V C 2.830 178.927 176.094 0.005 0.000 1.049 99 V CA 2.580 64.896 62.300 0.027 0.000 1.024 99 V CB -1.112 30.734 31.823 0.038 0.000 0.648 99 V HN 0.931 nan 8.190 nan 0.000 0.447 100 A N -0.367 122.455 122.820 0.003 0.000 1.877 100 A HA -0.246 4.086 4.320 0.019 0.000 0.216 100 A C 2.183 179.747 177.584 -0.035 0.000 1.186 100 A CA 1.977 54.006 52.037 -0.013 0.000 0.620 100 A CB -0.474 18.525 19.000 -0.002 0.000 0.822 100 A HN 0.627 nan 8.150 nan 0.000 0.443 101 E N -0.395 119.790 120.200 -0.026 0.000 2.047 101 E HA -0.063 4.299 4.350 0.019 0.000 0.191 101 E C 2.345 178.900 176.600 -0.075 0.000 0.987 101 E CA 0.893 57.268 56.400 -0.041 0.000 0.799 101 E CB -0.279 29.411 29.700 -0.016 0.000 0.752 101 E HN 0.597 nan 8.360 nan 0.000 0.449 102 A N 1.454 124.243 122.820 -0.052 0.000 1.930 102 A HA -0.065 4.267 4.320 0.019 0.000 0.217 102 A C 2.359 179.827 177.584 -0.193 0.000 1.175 102 A CA 1.592 53.578 52.037 -0.085 0.000 0.627 102 A CB -0.512 18.502 19.000 0.024 0.000 0.815 102 A HN 0.280 nan 8.150 nan 0.000 0.443 103 A N -0.211 122.538 122.820 -0.119 0.000 1.929 103 A HA 0.249 4.581 4.320 0.019 0.000 0.216 103 A C 2.470 179.945 177.584 -0.181 0.000 1.176 103 A CA 1.788 53.747 52.037 -0.129 0.000 0.628 103 A CB -0.906 18.052 19.000 -0.070 0.000 0.816 103 A HN 0.951 nan 8.150 nan 0.000 0.444 104 A N 0.002 122.725 122.820 -0.163 0.000 1.858 104 A HA -0.073 4.258 4.320 0.019 0.000 0.216 104 A C 2.186 179.634 177.584 -0.225 0.000 1.190 104 A CA 1.554 53.494 52.037 -0.162 0.000 0.617 104 A CB -0.688 18.239 19.000 -0.122 0.000 0.827 104 A HN 0.458 nan 8.150 nan 0.000 0.443 105 L N -0.806 120.234 121.223 -0.305 0.000 2.017 105 L HA -0.218 4.133 4.340 0.019 0.000 0.208 105 L C 3.159 179.666 176.870 -0.606 0.000 1.073 105 L CA 1.184 55.776 54.840 -0.412 0.000 0.745 105 L CB -0.610 41.167 42.059 -0.469 0.000 0.894 105 L HN 0.457 nan 8.230 nan 0.000 0.432 106 A N -0.143 122.160 122.820 -0.861 0.000 1.883 106 A HA -0.254 4.078 4.320 0.019 0.000 0.217 106 A C 2.199 179.628 177.584 -0.258 0.000 1.186 106 A CA 1.981 53.632 52.037 -0.644 0.000 0.624 106 A CB -0.794 17.968 19.000 -0.396 0.000 0.822 106 A HN 0.329 nan 8.150 nan 0.000 0.444 107 L N -0.461 120.622 121.223 -0.234 0.000 2.056 107 L HA 0.015 4.366 4.340 0.019 0.000 0.207 107 L C 2.702 179.464 176.870 -0.179 0.000 1.078 107 L CA 2.047 56.764 54.840 -0.206 0.000 0.749 107 L CB -0.786 41.140 42.059 -0.221 0.000 0.901 107 L HN 0.352 nan 8.230 nan 0.000 0.433 108 A N -0.772 121.949 122.820 -0.165 0.000 1.908 108 A HA -0.228 4.104 4.320 0.019 0.000 0.218 108 A C 2.170 179.704 177.584 -0.083 0.000 1.181 108 A CA 1.915 53.882 52.037 -0.118 0.000 0.627 108 A CB -0.592 18.343 19.000 -0.108 0.000 0.818 108 A HN 0.610 nan 8.150 nan 0.000 0.445 109 E N -0.740 119.420 120.200 -0.068 0.000 2.152 109 E HA -0.145 4.216 4.350 0.019 0.000 0.192 109 E C 2.324 178.920 176.600 -0.005 0.000 0.983 109 E CA 0.863 57.262 56.400 -0.002 0.000 0.818 109 E CB -0.127 29.627 29.700 0.090 0.000 0.758 109 E HN 0.552 nan 8.360 nan 0.000 0.467 110 R N 0.454 120.936 120.500 -0.030 0.000 2.075 110 R HA -0.039 4.312 4.340 0.019 0.000 0.232 110 R C 2.425 178.692 176.300 -0.056 0.000 1.126 110 R CA 0.867 56.945 56.100 -0.036 0.000 0.963 110 R CB -0.149 30.120 30.300 -0.051 0.000 0.858 110 R HN 0.130 nan 8.270 nan 0.000 0.435 111 L N -1.022 120.146 121.223 -0.091 0.000 2.109 111 L HA -0.017 4.335 4.340 0.019 0.000 0.207 111 L C 2.348 179.189 176.870 -0.049 0.000 1.086 111 L CA 1.283 56.073 54.840 -0.083 0.000 0.760 111 L CB -0.367 41.624 42.059 -0.114 0.000 0.910 111 L HN 0.362 nan 8.230 nan 0.000 0.437 112 G N -1.530 107.245 108.800 -0.043 0.000 2.595 112 G HA2 0.196 4.168 3.960 0.019 0.000 0.213 112 G HA3 0.196 4.168 3.960 0.019 0.000 0.213 112 G C 1.235 176.126 174.900 -0.015 0.000 1.141 112 G CA 0.544 45.627 45.100 -0.028 0.000 0.806 112 G HN 0.470 nan 8.290 nan 0.000 0.530 113 G N -1.098 107.696 108.800 -0.010 0.000 2.160 113 G HA2 0.282 4.254 3.960 0.019 0.000 0.244 113 G HA3 0.282 4.254 3.960 0.019 0.000 0.244 113 G C 0.493 175.395 174.900 0.003 0.000 1.022 113 G CA 0.546 45.645 45.100 -0.001 0.000 0.741 113 G HN 1.529 nan 8.290 nan 0.000 0.508 114 G N -1.496 107.307 108.800 0.006 0.000 2.682 114 G HA2 0.703 4.675 3.960 0.019 0.000 0.303 114 G HA3 0.703 4.675 3.960 0.019 0.000 0.303 114 G C -0.450 174.461 174.900 0.017 0.000 1.341 114 G CA -0.141 44.964 45.100 0.009 0.000 0.784 114 G HN 0.758 nan 8.290 nan 0.000 0.497 115 R N -0.155 120.356 120.500 0.018 0.000 2.537 115 R HA 0.580 4.932 4.340 0.019 0.000 0.280 115 R C 0.120 176.430 176.300 0.017 0.000 1.058 115 R CA 0.417 56.534 56.100 0.028 0.000 1.057 115 R CB 0.486 30.798 30.300 0.020 0.000 0.973 115 R HN 0.752 nan 8.270 nan 0.000 0.438 116 A N 3.529 126.364 122.820 0.026 0.000 2.322 116 A HA 0.513 4.845 4.320 0.019 0.000 0.327 116 A C -1.303 176.280 177.584 -0.001 0.000 1.134 116 A CA -0.809 51.225 52.037 -0.004 0.000 0.831 116 A CB 1.494 20.473 19.000 -0.035 0.000 1.288 116 A HN 0.774 nan 8.150 nan 0.000 0.472 117 D N 0.125 120.512 120.400 -0.022 0.000 2.738 117 D HA 0.502 5.153 4.640 0.019 0.000 0.237 117 D C -0.639 175.632 176.300 -0.050 0.000 1.123 117 D CA -0.131 53.856 54.000 -0.023 0.000 0.856 117 D CB 1.591 42.380 40.800 -0.018 0.000 1.552 117 D HN 0.431 nan 8.370 nan 0.000 0.480 118 L N 2.086 123.280 121.223 -0.049 0.000 2.426 118 L HA 0.096 4.448 4.340 0.019 0.000 0.271 118 L C 1.358 178.170 176.870 -0.097 0.000 1.169 118 L CA -0.497 54.297 54.840 -0.077 0.000 0.836 118 L CB 0.597 42.621 42.059 -0.057 0.000 1.112 118 L HN 0.332 nan 8.230 nan 0.000 0.465 119 L N 2.247 123.362 121.223 -0.179 0.000 2.217 119 L HA 0.146 4.498 4.340 0.019 0.000 0.211 119 L C 0.961 177.715 176.870 -0.193 0.000 1.107 119 L CA 1.037 55.717 54.840 -0.267 0.000 0.783 119 L CB -0.548 41.172 42.059 -0.563 0.000 0.919 119 L HN 0.806 nan 8.230 nan 0.000 0.442 120 G N -2.870 105.852 108.800 -0.131 0.000 2.349 120 G HA2 0.518 4.489 3.960 0.019 0.000 0.294 120 G HA3 0.518 4.489 3.960 0.019 0.000 0.294 120 G C -1.443 173.472 174.900 0.024 0.000 1.380 120 G CA -0.420 44.704 45.100 0.040 0.000 0.811 120 G HN 0.115 nan 8.290 nan 0.000 0.519 121 A N 0.134 122.986 122.820 0.054 0.000 2.520 121 A HA 0.503 4.835 4.320 0.019 0.000 0.235 121 A C 1.020 178.633 177.584 0.047 0.000 1.065 121 A CA 0.760 52.821 52.037 0.039 0.000 0.764 121 A CB -0.078 18.946 19.000 0.039 0.000 1.002 121 A HN 1.280 nan 8.150 nan 0.000 0.502 122 K N 1.661 122.078 120.400 0.028 0.000 2.440 122 K HA 0.142 4.474 4.320 0.019 0.000 0.270 122 K C 0.029 176.655 176.600 0.043 0.000 0.980 122 K CA -0.050 56.255 56.287 0.029 0.000 0.953 122 K CB 0.609 33.120 32.500 0.019 0.000 0.925 122 K HN 0.687 nan 8.250 nan 0.000 0.497 123 R N 1.504 122.033 120.500 0.048 0.000 2.368 123 R HA 0.195 4.546 4.340 0.019 0.000 0.302 123 R C -1.131 175.192 176.300 0.039 0.000 1.002 123 R CA -0.388 55.738 56.100 0.044 0.000 0.929 123 R CB 1.295 31.624 30.300 0.048 0.000 1.073 123 R HN 0.768 nan 8.270 nan 0.000 0.464 124 S N 2.728 118.450 115.700 0.036 0.000 2.536 124 S HA 0.305 4.787 4.470 0.019 0.000 0.287 124 S C -1.276 173.352 174.600 0.047 0.000 1.101 124 S CA -0.929 57.296 58.200 0.042 0.000 0.950 124 S CB 1.791 65.012 63.200 0.035 0.000 1.056 124 S HN 0.785 nan 8.310 nan 0.000 0.481 125 D N -0.246 120.195 120.400 0.069 0.000 2.723 125 D HA 0.348 5.000 4.640 0.019 0.000 0.247 125 D C -0.082 176.260 176.300 0.071 0.000 1.134 125 D CA -0.639 53.407 54.000 0.077 0.000 1.099 125 D CB 0.039 40.904 40.800 0.108 0.000 1.287 125 D HN 0.298 nan 8.370 nan 0.000 0.634 126 D N -1.139 119.304 120.400 0.071 0.000 2.347 126 D HA 0.007 4.659 4.640 0.019 0.000 0.213 126 D C 1.344 177.656 176.300 0.019 0.000 0.985 126 D CA 0.337 54.362 54.000 0.041 0.000 0.879 126 D CB 0.640 41.461 40.800 0.035 0.000 0.919 126 D HN 0.190 nan 8.370 nan 0.000 0.526 127 R N 0.340 120.850 120.500 0.018 0.000 2.195 127 R HA 0.366 4.718 4.340 0.019 0.000 0.197 127 R C 0.752 177.025 176.300 -0.045 0.000 0.990 127 R CA 0.248 56.299 56.100 -0.082 0.000 1.048 127 R CB 0.846 30.939 30.300 -0.345 0.000 0.997 127 R HN 0.014 nan 8.270 nan 0.000 0.502 128 A N 0.071 122.916 122.820 0.042 0.000 2.609 128 A HA 0.703 5.034 4.320 0.019 0.000 0.291 128 A C -1.095 176.529 177.584 0.067 0.000 1.096 128 A CA -0.381 51.690 52.037 0.057 0.000 0.684 128 A CB 1.925 20.983 19.000 0.096 0.000 1.282 128 A HN -0.003 nan 8.150 nan 0.000 0.412 129 S N -0.118 115.612 115.700 0.050 0.000 2.536 129 S HA 0.765 5.247 4.470 0.019 0.000 0.287 129 S C -1.020 173.601 174.600 0.035 0.000 1.101 129 S CA -0.325 57.900 58.200 0.042 0.000 0.950 129 S CB 1.044 64.263 63.200 0.031 0.000 1.056 129 S HN 0.531 nan 8.310 nan 0.000 0.481 130 I N 2.041 122.630 120.570 0.031 0.000 2.582 130 I HA 0.713 4.895 4.170 0.019 0.000 0.292 130 I C -0.284 175.838 176.117 0.009 0.000 1.066 130 I CA -0.740 60.571 61.300 0.019 0.000 1.053 130 I CB 1.948 39.963 38.000 0.024 0.000 1.241 130 I HN 0.697 nan 8.210 nan 0.000 0.421 131 A N 6.871 129.683 122.820 -0.013 0.000 2.423 131 A HA 0.943 5.274 4.320 0.019 0.000 0.304 131 A C -1.240 176.307 177.584 -0.062 0.000 1.104 131 A CA -0.573 51.444 52.037 -0.033 0.000 0.757 131 A CB 1.706 20.683 19.000 -0.038 0.000 1.313 131 A HN 0.656 nan 8.150 nan 0.000 0.423 132 L N 0.748 121.911 121.223 -0.102 0.000 2.365 132 L HA 0.786 5.138 4.340 0.019 0.000 0.273 132 L C 0.132 176.919 176.870 -0.138 0.000 1.000 132 L CA -0.603 54.162 54.840 -0.125 0.000 0.819 132 L CB 2.012 43.971 42.059 -0.167 0.000 1.284 132 L HN 0.845 nan 8.230 nan 0.000 0.418 133 A N 3.057 125.807 122.820 -0.115 0.000 2.401 133 A HA 0.939 5.270 4.320 0.019 0.000 0.310 133 A C -0.989 176.540 177.584 -0.091 0.000 1.075 133 A CA -0.718 51.254 52.037 -0.107 0.000 0.746 133 A CB 1.721 20.653 19.000 -0.114 0.000 1.277 133 A HN 0.839 nan 8.150 nan 0.000 0.425 134 R N 0.927 121.381 120.500 -0.077 0.000 2.686 134 R HA 0.705 5.056 4.340 0.019 0.000 0.283 134 R C -1.307 174.966 176.300 -0.045 0.000 0.978 134 R CA -0.800 55.265 56.100 -0.059 0.000 0.897 134 R CB 1.158 31.425 30.300 -0.054 0.000 1.192 134 R HN 0.449 nan 8.270 nan 0.000 0.457 135 L N 2.833 124.033 121.223 -0.038 0.000 2.500 135 L HA 0.161 4.512 4.340 0.019 0.000 0.272 135 L C -0.511 176.347 176.870 -0.020 0.000 1.149 135 L CA 0.078 54.901 54.840 -0.028 0.000 0.897 135 L CB 0.477 42.520 42.059 -0.026 0.000 1.178 135 L HN 0.660 nan 8.230 nan 0.000 0.473 136 L N 6.187 127.401 121.223 -0.015 0.000 2.363 136 L HA 0.108 4.459 4.340 0.019 0.000 0.286 136 L C 1.084 177.950 176.870 -0.007 0.000 1.106 136 L CA -0.109 54.725 54.840 -0.010 0.000 0.859 136 L CB 0.622 42.677 42.059 -0.006 0.000 1.223 136 L HN 0.857 nan 8.230 nan 0.000 0.446 137 T N 2.730 117.279 114.554 -0.007 0.000 2.529 137 T HA -0.158 4.204 4.350 0.019 0.000 0.261 137 T C 0.676 175.375 174.700 -0.003 0.000 1.110 137 T CA 1.289 63.386 62.100 -0.005 0.000 1.192 137 T CB -0.009 68.855 68.868 -0.005 0.000 0.864 137 T HN 0.555 nan 8.240 nan 0.000 0.407 138 E N 2.412 122.611 120.200 -0.002 0.000 3.312 138 E HA 0.148 4.510 4.350 0.019 0.000 0.215 138 E C 0.237 176.837 176.600 -0.001 0.000 1.160 138 E CA -0.395 56.004 56.400 -0.002 0.000 1.267 138 E CB 0.486 30.184 29.700 -0.003 0.000 1.361 138 E HN 0.434 nan 8.360 nan 0.000 0.433 139 R N 0.000 120.500 120.500 -0.000 0.000 2.786 139 R HA 0.000 4.352 4.340 0.019 0.000 0.208 139 R CA 0.000 56.101 56.100 0.001 0.000 0.921 139 R CB 0.000 30.301 30.300 0.002 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535