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 3jqm_1_D DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 10 R N 0.703 121.197 120.500 -0.010 0.000 2.726 10 R HA 0.460 4.800 4.340 0.000 0.000 0.272 10 R C -2.281 174.010 176.300 -0.016 0.000 1.097 10 R CA -0.830 55.262 56.100 -0.012 0.000 1.198 10 R CB -0.128 30.165 30.300 -0.012 0.000 1.114 10 R HN 0.224 nan 8.270 nan 0.000 0.550 11 P HA 0.194 nan 4.420 nan 0.000 0.278 11 P C -1.021 176.262 177.300 -0.029 0.000 1.238 11 P CA -0.355 62.730 63.100 -0.025 0.000 0.794 11 P CB 0.753 32.437 31.700 -0.027 0.000 0.955 12 R N 1.814 122.292 120.500 -0.037 0.000 2.664 12 R HA 0.406 4.746 4.340 0.000 0.000 0.260 12 R C -1.623 174.635 176.300 -0.070 0.000 1.062 12 R CA -0.786 55.288 56.100 -0.044 0.000 0.902 12 R CB 0.806 31.090 30.300 -0.026 0.000 1.258 12 R HN 0.424 nan 8.270 nan 0.000 0.465 13 M N 4.273 123.810 119.600 -0.105 0.000 2.151 13 M HA 0.168 4.648 4.480 0.000 0.000 0.349 13 M C -0.611 175.643 176.300 -0.077 0.000 1.284 13 M CA -0.683 54.486 55.300 -0.219 0.000 1.173 13 M CB 0.922 33.330 32.600 -0.320 0.000 1.469 13 M HN 0.497 nan 8.290 nan 0.000 0.439 14 V N 4.264 124.191 119.914 0.022 0.000 2.752 14 V HA -0.125 3.995 4.120 0.000 0.000 0.306 14 V C 0.589 176.799 176.094 0.193 0.000 1.099 14 V CA 0.539 62.904 62.300 0.108 0.000 1.240 14 V CB 0.102 32.001 31.823 0.127 0.000 0.887 14 V HN 0.706 nan 8.190 nan 0.000 0.499 15 D N 3.957 124.416 120.400 0.099 0.000 2.336 15 D HA 0.191 4.831 4.640 0.000 0.000 0.249 15 D C 0.434 176.764 176.300 0.049 0.000 1.213 15 D CA -0.088 53.960 54.000 0.081 0.000 0.870 15 D CB 1.398 42.222 40.800 0.040 0.000 1.076 15 D HN 0.457 nan 8.370 nan 0.000 0.483 16 V N 1.468 121.400 119.914 0.031 0.000 3.159 16 V HA 0.147 4.267 4.120 0.000 0.000 0.333 16 V C 1.392 177.468 176.094 -0.030 0.000 1.424 16 V CA -0.178 62.099 62.300 -0.037 0.000 1.125 16 V CB -0.015 31.720 31.823 -0.147 0.000 1.075 16 V HN 0.371 nan 8.190 nan 0.000 0.482 17 T N 2.129 116.683 114.554 0.000 0.000 2.849 17 T HA -0.155 4.195 4.350 0.000 0.000 0.270 17 T C 1.695 176.392 174.700 -0.004 0.000 1.066 17 T CA 2.212 64.313 62.100 0.002 0.000 1.130 17 T CB -0.180 68.696 68.868 0.013 0.000 0.864 17 T HN 0.864 nan 8.240 nan 0.000 0.481 18 E N 1.656 121.852 120.200 -0.006 0.000 2.385 18 E HA 0.040 4.390 4.350 0.000 0.000 0.194 18 E C 0.345 176.939 176.600 -0.010 0.000 1.013 18 E CA 0.317 56.714 56.400 -0.006 0.000 0.866 18 E CB -0.147 29.551 29.700 -0.003 0.000 0.832 18 E HN 0.363 nan 8.360 nan 0.000 0.500 19 K N 3.305 123.694 120.400 -0.019 0.000 2.270 19 K HA 0.239 4.559 4.320 0.000 0.000 0.276 19 K C -2.103 174.486 176.600 -0.018 0.000 1.023 19 K CA -1.655 54.619 56.287 -0.022 0.000 0.955 19 K CB 0.315 32.793 32.500 -0.036 0.000 0.975 19 K HN 0.100 nan 8.250 nan 0.000 0.471 20 P HA 0.001 nan 4.420 nan 0.000 0.272 20 P C -0.869 176.429 177.300 -0.004 0.000 1.230 20 P CA -0.163 62.935 63.100 -0.004 0.000 0.788 20 P CB 0.588 32.290 31.700 0.003 0.000 0.949 21 E N 0.429 120.631 120.200 0.004 0.000 1.858 21 E HA 0.110 4.460 4.350 0.000 0.000 0.267 21 E C 0.255 176.874 176.600 0.031 0.000 1.215 21 E CA 0.087 56.493 56.400 0.011 0.000 0.952 21 E CB 0.021 29.730 29.700 0.016 0.000 1.058 21 E HN 0.345 nan 8.360 nan 0.000 0.407 22 T N 2.368 116.939 114.554 0.028 0.000 2.929 22 T HA 0.254 4.604 4.350 0.000 0.000 0.284 22 T C -0.377 174.380 174.700 0.096 0.000 1.014 22 T CA -0.812 61.325 62.100 0.062 0.000 1.051 22 T CB 0.515 69.403 68.868 0.033 0.000 1.028 22 T HN 0.285 nan 8.240 nan 0.000 0.485 23 F N 5.128 125.078 119.950 0.001 0.000 2.541 23 F HA 0.512 5.038 4.527 -0.000 0.000 0.378 23 F C 0.048 175.854 175.800 0.010 0.000 1.068 23 F CA -0.670 57.333 58.000 0.006 0.000 1.199 23 F CB 0.221 39.227 39.000 0.012 0.000 1.091 23 F HN 0.418 nan 8.300 nan 0.000 0.555 24 R N 3.980 124.136 120.500 -0.573 0.000 2.711 24 R HA 0.549 4.889 4.340 0.000 0.000 0.284 24 R C -0.624 175.241 176.300 -0.725 0.000 0.968 24 R CA -0.863 54.880 56.100 -0.594 0.000 0.924 24 R CB 1.489 31.635 30.300 -0.258 0.000 1.162 24 R HN 0.756 nan 8.270 nan 0.000 0.465 25 T N -0.537 113.700 114.554 -0.528 0.000 2.900 25 T HA 0.829 5.179 4.350 0.000 0.000 0.303 25 T C -1.710 172.946 174.700 -0.073 0.000 1.142 25 T CA -0.412 61.531 62.100 -0.262 0.000 1.007 25 T CB 1.559 70.317 68.868 -0.184 0.000 1.156 25 T HN 0.676 nan 8.240 nan 0.000 0.490 26 A N 1.935 124.760 122.820 0.009 0.000 2.604 26 A HA 0.774 5.094 4.320 0.000 0.000 0.295 26 A C -0.911 176.716 177.584 0.072 0.000 1.067 26 A CA -0.667 51.398 52.037 0.046 0.000 0.683 26 A CB 1.833 20.819 19.000 -0.023 0.000 1.281 26 A HN 0.776 nan 8.150 nan 0.000 0.407 27 T N 0.399 115.016 114.554 0.105 0.000 2.952 27 T HA 0.800 5.150 4.350 0.000 0.000 0.305 27 T C -0.316 174.431 174.700 0.077 0.000 1.064 27 T CA 0.297 62.449 62.100 0.086 0.000 1.008 27 T CB 1.682 70.616 68.868 0.109 0.000 1.078 27 T HN 1.915 nan 8.240 nan 0.000 0.459 28 A N 2.332 125.173 122.820 0.035 0.000 2.564 28 A HA 0.990 5.310 4.320 0.000 0.000 0.288 28 A C -1.188 176.384 177.584 -0.020 0.000 1.164 28 A CA -0.882 51.167 52.037 0.021 0.000 0.712 28 A CB 1.730 20.729 19.000 -0.003 0.000 1.303 28 A HN 0.908 nan 8.150 nan 0.000 0.418 29 E N -0.796 119.375 120.200 -0.049 0.000 2.433 29 E HA 0.786 5.136 4.350 0.000 0.000 0.278 29 E C -0.924 175.542 176.600 -0.223 0.000 0.976 29 E CA -0.724 55.573 56.400 -0.172 0.000 0.793 29 E CB 2.002 31.571 29.700 -0.218 0.000 1.311 29 E HN 1.710 nan 8.360 nan 0.000 0.460 30 A N 0.878 123.438 122.820 -0.434 0.000 2.612 30 A HA 0.732 5.052 4.320 0.000 0.000 0.293 30 A C -1.900 175.337 177.584 -0.579 0.000 1.075 30 A CA -0.807 51.038 52.037 -0.320 0.000 0.680 30 A CB 0.980 19.911 19.000 -0.115 0.000 1.279 30 A HN 0.456 nan 8.150 nan 0.000 0.411 31 F N -0.529 119.437 119.950 0.026 0.000 2.620 31 F HA 0.703 5.231 4.527 0.000 0.000 0.320 31 F C -0.229 175.591 175.800 0.034 0.000 1.069 31 F CA -0.914 57.103 58.000 0.028 0.000 0.953 31 F CB 2.543 41.559 39.000 0.026 0.000 1.322 31 F HN 0.288 nan 8.300 nan 0.000 0.479 32 V N 1.490 121.549 119.914 0.243 0.000 2.398 32 V HA 0.290 4.410 4.120 0.000 0.000 0.282 32 V C -0.783 175.395 176.094 0.140 0.000 1.014 32 V CA -0.918 61.480 62.300 0.164 0.000 0.838 32 V CB 1.153 33.057 31.823 0.134 0.000 1.018 32 V HN 0.567 nan 8.190 nan 0.000 0.432 33 E N 5.055 125.324 120.200 0.115 0.000 2.328 33 E HA 0.268 4.618 4.350 0.000 0.000 0.265 33 E C -0.510 176.131 176.600 0.069 0.000 1.057 33 E CA 0.110 56.555 56.400 0.075 0.000 0.916 33 E CB 1.102 30.832 29.700 0.049 0.000 0.993 33 E HN 0.534 nan 8.360 nan 0.000 0.446 34 L N 2.801 124.057 121.223 0.055 0.000 2.289 34 L HA 0.254 4.594 4.340 0.000 0.000 0.285 34 L C 1.224 178.110 176.870 0.027 0.000 1.049 34 L CA -0.820 54.045 54.840 0.041 0.000 0.804 34 L CB 1.105 43.185 42.059 0.036 0.000 1.195 34 L HN 0.471 nan 8.230 nan 0.000 0.428 35 T N -2.022 112.544 114.554 0.020 0.000 2.698 35 T HA 0.089 4.439 4.350 0.000 0.000 0.295 35 T C 0.950 175.655 174.700 0.008 0.000 1.007 35 T CA -0.533 61.575 62.100 0.013 0.000 0.980 35 T CB 1.146 70.019 68.868 0.008 0.000 1.036 35 T HN 0.516 nan 8.240 nan 0.000 0.526 36 E N 0.465 120.668 120.200 0.005 0.000 2.107 36 E HA -0.054 4.296 4.350 0.000 0.000 0.191 36 E C 2.125 178.725 176.600 -0.000 0.000 0.982 36 E CA 1.025 57.426 56.400 0.003 0.000 0.809 36 E CB -0.264 29.437 29.700 0.003 0.000 0.756 36 E HN 0.728 nan 8.360 nan 0.000 0.459 37 E N 1.260 121.458 120.200 -0.003 0.000 2.012 37 E HA -0.147 4.203 4.350 0.000 0.000 0.197 37 E C 2.044 178.636 176.600 -0.012 0.000 1.007 37 E CA 1.469 57.864 56.400 -0.009 0.000 0.816 37 E CB -0.565 29.128 29.700 -0.012 0.000 0.762 37 E HN 0.234 nan 8.360 nan 0.000 0.451 38 A N 0.865 123.676 122.820 -0.015 0.000 1.917 38 A HA -0.208 4.112 4.320 0.000 0.000 0.219 38 A C 2.189 179.767 177.584 -0.010 0.000 1.182 38 A CA 1.664 53.689 52.037 -0.021 0.000 0.633 38 A CB -0.752 18.235 19.000 -0.021 0.000 0.819 38 A HN 0.256 nan 8.150 nan 0.000 0.448 39 L N -0.408 120.814 121.223 -0.001 0.000 2.141 39 L HA -0.043 4.297 4.340 0.000 0.000 0.209 39 L C 2.565 179.436 176.870 0.001 0.000 1.094 39 L CA 2.319 57.162 54.840 0.004 0.000 0.763 39 L CB -0.739 41.325 42.059 0.009 0.000 0.908 39 L HN 0.371 nan 8.230 nan 0.000 0.437 40 S N -1.051 114.648 115.700 -0.002 0.000 2.371 40 S HA -0.088 4.382 4.470 0.000 0.000 0.224 40 S C 2.149 176.746 174.600 -0.005 0.000 1.029 40 S CA 1.042 59.240 58.200 -0.003 0.000 0.978 40 S CB -0.278 62.920 63.200 -0.004 0.000 0.833 40 S HN 0.608 nan 8.310 nan 0.000 0.466 41 A N 1.755 124.569 122.820 -0.009 0.000 1.877 41 A HA 0.047 4.367 4.320 0.000 0.000 0.216 41 A C 2.250 179.829 177.584 -0.009 0.000 1.186 41 A CA 1.418 53.448 52.037 -0.012 0.000 0.620 41 A CB -1.046 17.942 19.000 -0.019 0.000 0.822 41 A HN 0.568 nan 8.150 nan 0.000 0.443 42 L N -0.314 120.905 121.223 -0.007 0.000 2.013 42 L HA -0.250 4.090 4.340 0.000 0.000 0.212 42 L C 2.471 179.341 176.870 0.000 0.000 1.073 42 L CA 2.193 57.031 54.840 -0.003 0.000 0.753 42 L CB -0.428 41.633 42.059 0.002 0.000 0.890 42 L HN 0.538 nan 8.230 nan 0.000 0.432 43 E N -0.779 119.422 120.200 0.001 0.000 2.338 43 E HA -0.239 4.111 4.350 0.000 0.000 0.197 43 E C 1.730 178.330 176.600 0.001 0.000 1.007 43 E CA 0.628 57.029 56.400 0.003 0.000 0.849 43 E CB 0.122 29.824 29.700 0.004 0.000 0.774 43 E HN 0.365 nan 8.360 nan 0.000 0.506 44 K N -0.855 119.544 120.400 -0.001 0.000 2.367 44 K HA 0.039 4.359 4.320 0.000 0.000 0.194 44 K C 0.822 177.421 176.600 -0.002 0.000 1.027 44 K CA 0.580 56.865 56.287 -0.002 0.000 1.075 44 K CB 0.698 33.196 32.500 -0.004 0.000 0.845 44 K HN 0.203 nan 8.250 nan 0.000 0.529 45 G N -0.582 108.216 108.800 -0.003 0.000 2.229 45 G HA2 -0.064 3.896 3.960 0.000 0.000 0.189 45 G HA3 -0.064 3.896 3.960 0.000 0.000 0.189 45 G C 0.312 175.209 174.900 -0.005 0.000 1.000 45 G CA -0.368 44.730 45.100 -0.003 0.000 0.663 45 G HN 0.713 nan 8.290 nan 0.000 0.493 46 G N -1.925 106.871 108.800 -0.008 0.000 2.434 46 G HA2 0.309 4.269 3.960 0.000 0.000 0.671 46 G HA3 0.309 4.269 3.960 0.000 0.000 0.671 46 G C 0.630 175.521 174.900 -0.015 0.000 1.280 46 G CA 0.693 45.786 45.100 -0.012 0.000 0.975 46 G HN 1.730 nan 8.290 nan 0.000 0.510 47 V N -1.817 118.085 119.914 -0.021 0.000 3.544 47 V HA 0.529 4.649 4.120 0.000 0.000 0.304 47 V C 1.635 177.719 176.094 -0.016 0.000 1.256 47 V CA 1.019 63.306 62.300 -0.022 0.000 1.232 47 V CB -0.400 31.404 31.823 -0.032 0.000 1.065 47 V HN 2.868 nan 8.190 nan 0.000 0.423 48 G N 0.906 109.699 108.800 -0.012 0.000 2.341 48 G HA2 -0.255 3.705 3.960 0.000 0.000 0.278 48 G HA3 -0.255 3.705 3.960 0.000 0.000 0.278 48 G C 0.318 175.212 174.900 -0.009 0.000 1.111 48 G CA 0.577 45.671 45.100 -0.009 0.000 0.982 48 G HN 0.641 nan 8.290 nan 0.000 0.502 49 K N -0.872 119.523 120.400 -0.009 0.000 2.567 49 K HA 0.491 4.811 4.320 0.000 0.000 0.218 49 K C 1.017 177.614 176.600 -0.005 0.000 1.440 49 K CA 0.851 57.133 56.287 -0.008 0.000 0.995 49 K CB 0.733 33.226 32.500 -0.012 0.000 1.186 49 K HN 1.860 nan 8.250 nan 0.000 0.593 50 G N 0.911 109.708 108.800 -0.005 0.000 2.347 50 G HA2 -0.119 3.841 3.960 0.000 0.000 0.477 50 G HA3 -0.119 3.841 3.960 0.000 0.000 0.477 50 G C -1.981 172.918 174.900 -0.002 0.000 1.349 50 G CA -0.706 44.393 45.100 -0.002 0.000 1.000 50 G HN 0.062 nan 8.290 nan 0.000 0.605 51 D N 0.770 121.170 120.400 -0.000 0.000 2.358 51 D HA 0.307 4.947 4.640 0.000 0.000 0.258 51 D C -0.916 175.385 176.300 0.002 0.000 1.223 51 D CA -1.346 52.654 54.000 0.001 0.000 0.886 51 D CB 1.564 42.365 40.800 0.002 0.000 1.120 51 D HN -0.019 nan 8.370 nan 0.000 0.482 52 P HA -0.102 nan 4.420 nan 0.000 0.216 52 P C 1.446 178.751 177.300 0.009 0.000 1.150 52 P CA 0.965 64.067 63.100 0.004 0.000 0.837 52 P CB 0.273 31.973 31.700 0.000 0.000 0.786 53 L N -2.068 119.160 121.223 0.008 0.000 2.209 53 L HA -0.039 4.301 4.340 0.000 0.000 0.207 53 L C 2.238 179.112 176.870 0.006 0.000 1.094 53 L CA 0.738 55.583 54.840 0.008 0.000 0.790 53 L CB -0.830 41.234 42.059 0.008 0.000 0.932 53 L HN -0.146 nan 8.230 nan 0.000 0.447 54 V N -0.522 119.395 119.914 0.005 0.000 2.323 54 V HA -0.186 3.934 4.120 0.000 0.000 0.244 54 V C 2.448 178.544 176.094 0.005 0.000 1.041 54 V CA 1.288 63.591 62.300 0.004 0.000 1.025 54 V CB -0.141 31.684 31.823 0.004 0.000 0.656 54 V HN 0.166 nan 8.190 nan 0.000 0.451 55 V N 0.515 120.432 119.914 0.006 0.000 2.407 55 V HA -0.225 3.895 4.120 0.000 0.000 0.248 55 V C 2.656 178.756 176.094 0.009 0.000 1.055 55 V CA 1.995 64.300 62.300 0.007 0.000 1.049 55 V CB -1.062 30.766 31.823 0.008 0.000 0.662 55 V HN 0.550 nan 8.190 nan 0.000 0.455 56 A N -0.992 121.834 122.820 0.011 0.000 1.968 56 A HA -0.186 4.134 4.320 0.000 0.000 0.217 56 A C 2.236 179.824 177.584 0.006 0.000 1.169 56 A CA 1.375 53.419 52.037 0.012 0.000 0.638 56 A CB -0.414 18.596 19.000 0.017 0.000 0.812 56 A HN 0.475 nan 8.150 nan 0.000 0.446 57 Q N -0.469 119.333 119.800 0.003 0.000 2.084 57 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 57 Q C 1.914 177.914 176.000 0.001 0.000 0.978 57 Q CA 1.604 57.407 55.803 -0.000 0.000 0.844 57 Q CB -0.247 28.491 28.738 -0.000 0.000 0.898 57 Q HN 0.533 nan 8.270 nan 0.000 0.426 58 L N 0.472 121.697 121.223 0.003 0.000 2.179 58 L HA 0.060 4.400 4.340 0.000 0.000 0.208 58 L C 2.231 179.104 176.870 0.004 0.000 1.096 58 L CA 1.554 56.396 54.840 0.003 0.000 0.779 58 L CB -0.561 41.501 42.059 0.004 0.000 0.922 58 L HN 0.177 nan 8.230 nan 0.000 0.443 59 A N -0.740 122.083 122.820 0.005 0.000 1.969 59 A HA -0.036 4.284 4.320 0.000 0.000 0.218 59 A C 2.297 179.883 177.584 0.003 0.000 1.169 59 A CA 1.344 53.385 52.037 0.006 0.000 0.635 59 A CB -1.336 17.670 19.000 0.010 0.000 0.810 59 A HN 0.476 nan 8.150 nan 0.000 0.445 60 G N 0.287 109.087 108.800 0.001 0.000 2.433 60 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 60 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 60 G C 1.514 176.413 174.900 -0.002 0.000 1.186 60 G CA 1.126 46.225 45.100 -0.003 0.000 0.779 60 G HN 0.465 nan 8.290 nan 0.000 0.543 61 I N 0.444 121.014 120.570 -0.000 0.000 2.208 61 I HA -0.178 3.992 4.170 0.000 0.000 0.245 61 I C 2.720 178.839 176.117 0.002 0.000 1.097 61 I CA 0.769 62.070 61.300 0.002 0.000 1.363 61 I CB -0.180 37.822 38.000 0.003 0.000 1.051 61 I HN 0.137 nan 8.210 nan 0.000 0.413 62 L N 0.241 121.466 121.223 0.002 0.000 2.093 62 L HA -0.176 4.164 4.340 0.000 0.000 0.208 62 L C 2.837 179.708 176.870 0.001 0.000 1.085 62 L CA 1.201 56.042 54.840 0.003 0.000 0.755 62 L CB -0.697 41.364 42.059 0.003 0.000 0.904 62 L HN 0.234 nan 8.230 nan 0.000 0.435 63 A N 0.135 122.955 122.820 0.000 0.000 1.940 63 A HA -0.193 4.127 4.320 0.000 0.000 0.219 63 A C 2.524 180.106 177.584 -0.003 0.000 1.176 63 A CA 1.730 53.765 52.037 -0.002 0.000 0.631 63 A CB -0.674 18.324 19.000 -0.004 0.000 0.814 63 A HN 0.405 nan 8.150 nan 0.000 0.446 64 A N -0.263 122.555 122.820 -0.002 0.000 1.972 64 A HA -0.143 4.177 4.320 0.000 0.000 0.219 64 A C 2.037 179.621 177.584 0.001 0.000 1.169 64 A CA 1.691 53.727 52.037 -0.002 0.000 0.635 64 A CB -0.343 18.657 19.000 -0.000 0.000 0.810 64 A HN 0.553 nan 8.150 nan 0.000 0.446 65 K N -0.662 119.740 120.400 0.002 0.000 2.418 65 K HA 0.040 4.360 4.320 0.000 0.000 0.195 65 K C 1.192 177.793 176.600 0.002 0.000 1.035 65 K CA 0.796 57.085 56.287 0.004 0.000 1.003 65 K CB 0.091 32.594 32.500 0.005 0.000 0.793 65 K HN 0.399 nan 8.250 nan 0.000 0.494 66 K N -0.179 120.221 120.400 0.000 0.000 2.360 66 K HA 0.096 4.416 4.320 0.000 0.000 0.196 66 K C 1.488 178.086 176.600 -0.004 0.000 1.049 66 K CA 0.182 56.468 56.287 -0.002 0.000 1.049 66 K CB 0.508 33.007 32.500 -0.002 0.000 0.881 66 K HN -0.062 nan 8.250 nan 0.000 0.542 67 T N 1.826 116.377 114.554 -0.004 0.000 2.653 67 T HA -0.297 4.053 4.350 0.000 0.000 0.267 67 T C 1.967 176.662 174.700 -0.008 0.000 1.037 67 T CA 2.008 64.104 62.100 -0.007 0.000 1.159 67 T CB -0.289 68.575 68.868 -0.007 0.000 0.859 67 T HN 0.391 nan 8.240 nan 0.000 0.449 68 A N 0.740 123.557 122.820 -0.005 0.000 2.067 68 A HA -0.085 4.235 4.320 0.000 0.000 0.219 68 A C 2.006 179.581 177.584 -0.015 0.000 1.158 68 A CA 1.745 53.778 52.037 -0.008 0.000 0.661 68 A CB -0.464 18.536 19.000 0.000 0.000 0.801 68 A HN 0.432 nan 8.150 nan 0.000 0.452 69 D N -0.887 119.506 120.400 -0.012 0.000 2.323 69 D HA 0.090 4.730 4.640 0.000 0.000 0.209 69 D C 1.743 178.034 176.300 -0.015 0.000 0.973 69 D CA 0.542 54.535 54.000 -0.013 0.000 0.874 69 D CB 0.104 40.899 40.800 -0.009 0.000 0.930 69 D HN 0.463 nan 8.370 nan 0.000 0.521 70 L N -0.243 120.971 121.223 -0.015 0.000 2.316 70 L HA 0.163 4.503 4.340 0.000 0.000 0.207 70 L C 0.217 177.074 176.870 -0.020 0.000 1.070 70 L CA 0.188 55.018 54.840 -0.016 0.000 0.820 70 L CB 0.278 42.329 42.059 -0.014 0.000 0.992 70 L HN -0.056 nan 8.230 nan 0.000 0.466 71 I N 1.282 121.839 120.570 -0.022 0.000 2.287 71 I HA 0.192 4.362 4.170 0.000 0.000 0.290 71 I C -1.416 174.680 176.117 -0.035 0.000 1.069 71 I CA -2.531 58.753 61.300 -0.027 0.000 1.237 71 I CB 0.257 38.242 38.000 -0.024 0.000 1.418 71 I HN -0.199 nan 8.210 nan 0.000 0.481 72 P HA -0.196 nan 4.420 nan 0.000 0.219 72 P C 1.408 178.669 177.300 -0.065 0.000 1.161 72 P CA 1.719 64.792 63.100 -0.044 0.000 0.909 72 P CB 0.260 31.938 31.700 -0.037 0.000 0.793 73 L N -2.689 118.491 121.223 -0.072 0.000 2.628 73 L HA 0.140 4.480 4.340 0.000 0.000 0.229 73 L C 0.935 177.710 176.870 -0.158 0.000 1.137 73 L CA -0.535 54.237 54.840 -0.113 0.000 0.909 73 L CB -0.481 41.525 42.059 -0.088 0.000 1.137 73 L HN 0.036 nan 8.230 nan 0.000 0.470 74 C N 0.750 119.990 119.300 -0.099 0.000 2.644 74 C HA 0.163 4.623 4.460 0.000 0.000 0.417 74 C C 0.754 175.692 174.990 -0.087 0.000 1.304 74 C CA -0.303 58.685 59.018 -0.051 0.000 2.035 74 C CB -0.419 27.313 27.740 -0.014 0.000 2.673 74 C HN 0.357 nan 8.230 nan 0.000 0.602 75 H N 4.401 123.457 119.070 -0.023 0.000 2.646 75 H HA 0.304 4.860 4.556 -0.000 0.000 0.325 75 H C -2.155 173.163 175.328 -0.016 0.000 1.075 75 H CA -0.984 55.053 56.048 -0.019 0.000 1.421 75 H CB 0.181 29.931 29.762 -0.020 0.000 1.461 75 H HN 0.489 nan 8.280 nan 0.000 0.525 76 P HA 0.100 nan 4.420 nan 0.000 0.275 76 P C -0.764 176.570 177.300 0.056 0.000 1.276 76 P CA 0.074 63.205 63.100 0.051 0.000 0.782 76 P CB 0.356 32.072 31.700 0.028 0.000 0.851 77 L N 4.967 126.215 121.223 0.042 0.000 2.354 77 L HA 0.700 5.040 4.340 0.000 0.000 0.264 77 L C -2.153 174.730 176.870 0.020 0.000 1.008 77 L CA -2.414 52.443 54.840 0.028 0.000 0.819 77 L CB 1.904 43.973 42.059 0.017 0.000 1.339 77 L HN 0.180 nan 8.230 nan 0.000 0.420 78 P HA 0.409 nan 4.420 nan 0.000 0.292 78 P C -1.085 176.228 177.300 0.022 0.000 1.287 78 P CA -0.357 62.755 63.100 0.019 0.000 0.800 78 P CB 1.484 33.195 31.700 0.019 0.000 0.945 79 L N 2.378 123.614 121.223 0.022 0.000 2.379 79 L HA 0.353 4.693 4.340 0.000 0.000 0.269 79 L C 1.683 178.574 176.870 0.035 0.000 1.084 79 L CA -0.328 54.529 54.840 0.027 0.000 0.802 79 L CB 1.206 43.278 42.059 0.022 0.000 1.175 79 L HN 0.479 nan 8.230 nan 0.000 0.448 80 T N -2.887 111.697 114.554 0.050 0.000 3.010 80 T HA 0.393 4.743 4.350 0.000 0.000 0.257 80 T C 0.438 175.168 174.700 0.051 0.000 1.020 80 T CA 0.087 62.219 62.100 0.053 0.000 0.938 80 T CB 0.520 69.433 68.868 0.074 0.000 1.049 80 T HN 0.764 nan 8.240 nan 0.000 0.522 81 G N 0.225 109.056 108.800 0.052 0.000 2.633 81 G HA2 0.508 4.468 3.960 0.000 0.000 0.299 81 G HA3 0.508 4.468 3.960 0.000 0.000 0.299 81 G C -2.043 172.880 174.900 0.039 0.000 1.501 81 G CA -0.581 44.547 45.100 0.045 0.000 0.887 81 G HN 0.305 nan 8.290 nan 0.000 0.561 82 V N 1.689 121.619 119.914 0.027 0.000 2.612 82 V HA 0.607 4.727 4.120 0.000 0.000 0.301 82 V C -1.106 174.997 176.094 0.016 0.000 1.059 82 V CA -0.952 61.360 62.300 0.020 0.000 0.886 82 V CB 1.835 33.666 31.823 0.014 0.000 1.007 82 V HN 0.733 nan 8.190 nan 0.000 0.426 83 E N 3.506 123.714 120.200 0.014 0.000 2.199 83 E HA 0.719 5.069 4.350 0.000 0.000 0.265 83 E C -1.345 175.257 176.600 0.003 0.000 0.882 83 E CA -0.499 55.906 56.400 0.009 0.000 0.759 83 E CB 2.985 32.692 29.700 0.012 0.000 1.148 83 E HN 0.404 nan 8.360 nan 0.000 0.412 84 V N 2.566 122.479 119.914 -0.001 0.000 2.789 84 V HA 0.523 4.643 4.120 0.000 0.000 0.311 84 V C -0.311 175.777 176.094 -0.010 0.000 1.073 84 V CA -0.874 61.421 62.300 -0.008 0.000 0.921 84 V CB 2.574 34.392 31.823 -0.009 0.000 1.009 84 V HN 0.511 nan 8.190 nan 0.000 0.426 85 R N 2.417 122.906 120.500 -0.018 0.000 2.532 85 R HA 0.809 5.149 4.340 0.000 0.000 0.297 85 R C -1.996 174.290 176.300 -0.025 0.000 0.984 85 R CA -0.371 55.719 56.100 -0.017 0.000 0.884 85 R CB 2.097 32.388 30.300 -0.015 0.000 1.182 85 R HN 0.544 nan 8.270 nan 0.000 0.442 86 V N 5.129 125.034 119.914 -0.015 0.000 2.409 86 V HA 0.331 4.451 4.120 0.000 0.000 0.290 86 V C -0.645 175.447 176.094 -0.002 0.000 1.017 86 V CA -0.665 61.627 62.300 -0.014 0.000 0.841 86 V CB 1.301 33.120 31.823 -0.007 0.000 1.003 86 V HN 0.876 nan 8.190 nan 0.000 0.426 87 E N 4.632 124.833 120.200 0.001 0.000 2.312 87 E HA 0.739 5.089 4.350 0.000 0.000 0.267 87 E C -1.392 175.225 176.600 0.027 0.000 0.894 87 E CA -1.184 55.224 56.400 0.014 0.000 0.773 87 E CB 2.940 32.649 29.700 0.015 0.000 1.241 87 E HN 0.384 nan 8.360 nan 0.000 0.432 88 L N 2.596 123.836 121.223 0.028 0.000 2.265 88 L HA 0.305 4.645 4.340 0.000 0.000 0.289 88 L C -1.098 175.796 176.870 0.040 0.000 1.033 88 L CA -0.491 54.370 54.840 0.035 0.000 0.814 88 L CB 0.814 42.889 42.059 0.026 0.000 1.203 88 L HN 0.642 nan 8.230 nan 0.000 0.423 89 L N 6.660 127.915 121.223 0.053 0.000 2.449 89 L HA 0.270 4.610 4.340 0.000 0.000 0.255 89 L C 1.344 178.238 176.870 0.040 0.000 1.167 89 L CA -0.367 54.504 54.840 0.051 0.000 1.090 89 L CB -0.082 42.021 42.059 0.074 0.000 1.385 89 L HN 0.754 nan 8.230 nan 0.000 0.411 90 K N 1.686 122.104 120.400 0.030 0.000 2.032 90 K HA -0.288 4.032 4.320 0.000 0.000 0.218 90 K C 2.141 178.753 176.600 0.020 0.000 1.054 90 K CA 2.016 58.316 56.287 0.022 0.000 0.941 90 K CB -0.186 32.324 32.500 0.017 0.000 0.720 90 K HN 0.669 nan 8.250 nan 0.000 0.449 91 A N 1.354 124.185 122.820 0.019 0.000 2.032 91 A HA -0.237 4.083 4.320 0.000 0.000 0.221 91 A C 1.600 179.192 177.584 0.014 0.000 1.165 91 A CA 1.863 53.908 52.037 0.014 0.000 0.645 91 A CB -0.349 18.659 19.000 0.014 0.000 0.807 91 A HN 0.430 nan 8.150 nan 0.000 0.453 92 E N -1.400 118.812 120.200 0.020 0.000 2.481 92 E HA 0.118 4.468 4.350 0.000 0.000 0.198 92 E C -0.353 176.258 176.600 0.019 0.000 1.027 92 E CA -0.188 56.222 56.400 0.016 0.000 0.900 92 E CB 0.173 29.886 29.700 0.022 0.000 0.993 92 E HN 0.501 nan 8.360 nan 0.000 0.482 93 K N 1.014 121.429 120.400 0.025 0.000 3.077 93 K HA -0.217 4.103 4.320 0.000 0.000 0.264 93 K C -0.408 176.218 176.600 0.044 0.000 1.008 93 K CA 0.537 56.841 56.287 0.028 0.000 0.740 93 K CB -0.969 31.543 32.500 0.018 0.000 1.273 93 K HN 0.091 nan 8.250 nan 0.000 0.477 94 R N -0.171 120.367 120.500 0.063 0.000 2.673 94 R HA 0.448 4.788 4.340 0.000 0.000 0.281 94 R C -0.997 175.376 176.300 0.122 0.000 0.991 94 R CA -0.846 55.319 56.100 0.108 0.000 0.896 94 R CB 2.292 32.672 30.300 0.134 0.000 1.201 94 R HN -0.061 nan 8.270 nan 0.000 0.457 95 V N 3.466 123.462 119.914 0.135 0.000 2.370 95 V HA 0.408 4.528 4.120 0.000 0.000 0.283 95 V C 0.037 176.193 176.094 0.102 0.000 1.023 95 V CA -0.593 61.765 62.300 0.095 0.000 0.857 95 V CB 1.424 33.287 31.823 0.067 0.000 0.985 95 V HN 0.569 nan 8.190 nan 0.000 0.443 96 R N 4.706 125.242 120.500 0.060 0.000 2.312 96 R HA 0.708 5.048 4.340 0.000 0.000 0.311 96 R C -1.201 175.022 176.300 -0.128 0.000 1.004 96 R CA -0.505 55.554 56.100 -0.068 0.000 0.902 96 R CB 1.045 31.349 30.300 0.006 0.000 1.073 96 R HN 0.667 nan 8.270 nan 0.000 0.457 97 I N 2.707 123.133 120.570 -0.241 0.000 2.436 97 I HA 0.325 4.495 4.170 0.000 0.000 0.289 97 I C -0.481 175.528 176.117 -0.180 0.000 1.010 97 I CA -0.508 60.697 61.300 -0.157 0.000 1.098 97 I CB 2.063 39.992 38.000 -0.118 0.000 1.266 97 I HN 0.586 nan 8.210 nan 0.000 0.434 98 E N 4.927 125.063 120.200 -0.106 0.000 2.266 98 E HA 0.854 5.204 4.350 0.000 0.000 0.268 98 E C -1.677 174.897 176.600 -0.044 0.000 0.879 98 E CA -0.821 55.531 56.400 -0.080 0.000 0.762 98 E CB 2.348 32.013 29.700 -0.058 0.000 1.199 98 E HN 0.719 nan 8.360 nan 0.000 0.422 99 A N 2.381 125.184 122.820 -0.030 0.000 2.475 99 A HA 0.719 5.039 4.320 0.000 0.000 0.301 99 A C -1.122 176.464 177.584 0.003 0.000 1.059 99 A CA -0.563 51.466 52.037 -0.014 0.000 0.710 99 A CB 2.322 21.311 19.000 -0.017 0.000 1.288 99 A HN 0.472 nan 8.150 nan 0.000 0.408 100 T N 1.377 115.937 114.554 0.010 0.000 3.031 100 T HA 0.526 4.876 4.350 0.000 0.000 0.305 100 T C -0.872 173.844 174.700 0.026 0.000 0.985 100 T CA -0.252 61.862 62.100 0.023 0.000 1.008 100 T CB 1.125 70.009 68.868 0.026 0.000 1.005 100 T HN 0.628 nan 8.240 nan 0.000 0.444 101 V N 3.768 123.696 119.914 0.023 0.000 2.732 101 V HA 0.651 4.771 4.120 0.000 0.000 0.310 101 V C -0.248 175.865 176.094 0.032 0.000 1.053 101 V CA -0.956 61.358 62.300 0.022 0.000 0.957 101 V CB 2.049 33.875 31.823 0.005 0.000 1.018 101 V HN 0.711 nan 8.190 nan 0.000 0.452 102 K N 1.325 121.759 120.400 0.055 0.000 2.427 102 K HA 0.738 5.058 4.320 0.000 0.000 0.252 102 K C -0.682 175.972 176.600 0.089 0.000 0.931 102 K CA -0.463 55.885 56.287 0.103 0.000 0.793 102 K CB 2.360 34.993 32.500 0.222 0.000 1.211 102 K HN 0.795 nan 8.250 nan 0.000 0.426 103 T N 0.749 115.347 114.554 0.073 0.000 2.696 103 T HA 0.517 4.867 4.350 0.000 0.000 0.291 103 T C -1.762 173.008 174.700 0.116 0.000 1.095 103 T CA -0.674 61.467 62.100 0.068 0.000 1.026 103 T CB 1.288 70.162 68.868 0.011 0.000 1.390 103 T HN 0.454 nan 8.240 nan 0.000 0.513 104 K N 0.799 121.248 120.400 0.082 0.000 2.723 104 K HA 0.770 5.090 4.320 0.000 0.000 0.229 104 K C -1.009 175.614 176.600 0.037 0.000 1.022 104 K CA -0.148 56.195 56.287 0.094 0.000 1.045 104 K CB 0.599 33.157 32.500 0.097 0.000 1.227 104 K HN 0.849 nan 8.250 nan 0.000 0.516 105 A N 2.129 124.953 122.820 0.006 0.000 2.524 105 A HA 0.492 4.812 4.320 0.000 0.000 0.303 105 A C -0.692 176.863 177.584 -0.049 0.000 1.195 105 A CA -0.651 51.373 52.037 -0.022 0.000 0.651 105 A CB 0.675 19.656 19.000 -0.033 0.000 1.323 105 A HN 0.408 nan 8.150 nan 0.000 0.479 106 E N -0.098 120.055 120.200 -0.078 0.000 2.489 106 E HA 0.256 4.606 4.350 0.000 0.000 0.193 106 E C 0.119 176.624 176.600 -0.157 0.000 1.057 106 E CA 0.898 57.236 56.400 -0.103 0.000 0.866 106 E CB 0.589 30.225 29.700 -0.107 0.000 0.916 106 E HN 0.432 nan 8.360 nan 0.000 0.500 107 T N -0.759 113.691 114.554 -0.173 0.000 2.896 107 T HA 0.612 4.962 4.350 0.000 0.000 0.297 107 T C 0.010 174.630 174.700 -0.133 0.000 1.108 107 T CA -0.541 61.440 62.100 -0.198 0.000 1.004 107 T CB 1.482 70.129 68.868 -0.368 0.000 1.159 107 T HN 0.125 nan 8.240 nan 0.000 0.499 108 G N 0.109 108.839 108.800 -0.117 0.000 2.606 108 G HA2 0.434 4.394 3.960 0.000 0.000 0.252 108 G HA3 0.434 4.394 3.960 0.000 0.000 0.252 108 G C 0.733 175.583 174.900 -0.083 0.000 1.206 108 G CA -0.039 44.996 45.100 -0.108 0.000 0.861 108 G HN 0.974 nan 8.290 nan 0.000 0.561 109 V N -1.710 118.152 119.914 -0.087 0.000 3.006 109 V HA 0.316 4.436 4.120 0.000 0.000 0.357 109 V C 1.186 177.243 176.094 -0.061 0.000 1.377 109 V CA -0.022 62.242 62.300 -0.061 0.000 1.198 109 V CB 0.023 31.814 31.823 -0.053 0.000 1.216 109 V HN 0.551 nan 8.190 nan 0.000 0.520 110 E N 0.798 120.948 120.200 -0.083 0.000 2.085 110 E HA -0.149 4.201 4.350 0.000 0.000 0.194 110 E C 2.006 178.566 176.600 -0.068 0.000 0.994 110 E CA 2.044 58.387 56.400 -0.095 0.000 0.801 110 E CB -0.314 29.298 29.700 -0.147 0.000 0.743 110 E HN 0.457 nan 8.360 nan 0.000 0.453 111 M N 0.358 119.924 119.600 -0.056 0.000 2.159 111 M HA -0.125 4.355 4.480 0.000 0.000 0.263 111 M C 1.897 178.179 176.300 -0.029 0.000 1.063 111 M CA 1.445 56.721 55.300 -0.040 0.000 1.110 111 M CB -0.820 31.762 32.600 -0.029 0.000 1.374 111 M HN 0.011 nan 8.290 nan 0.000 0.411 112 E N 0.625 120.810 120.200 -0.025 0.000 2.051 112 E HA -0.066 4.284 4.350 0.000 0.000 0.192 112 E C 2.178 178.768 176.600 -0.017 0.000 0.991 112 E CA 1.763 58.153 56.400 -0.016 0.000 0.799 112 E CB -0.504 29.189 29.700 -0.012 0.000 0.748 112 E HN 0.490 nan 8.360 nan 0.000 0.449 113 A N 0.681 123.489 122.820 -0.020 0.000 1.877 113 A HA -0.212 4.108 4.320 0.000 0.000 0.216 113 A C 2.132 179.703 177.584 -0.021 0.000 1.186 113 A CA 1.757 53.784 52.037 -0.016 0.000 0.620 113 A CB -0.450 18.544 19.000 -0.011 0.000 0.822 113 A HN 0.142 nan 8.150 nan 0.000 0.443 114 M N -0.311 119.272 119.600 -0.028 0.000 2.080 114 M HA -0.126 4.354 4.480 0.000 0.000 0.260 114 M C 2.215 178.500 176.300 -0.025 0.000 1.068 114 M CA 2.180 57.462 55.300 -0.028 0.000 1.109 114 M CB -1.949 30.629 32.600 -0.036 0.000 1.342 114 M HN 0.471 nan 8.290 nan 0.000 0.405 115 T N 0.997 115.537 114.554 -0.023 0.000 2.777 115 T HA -0.029 4.321 4.350 0.000 0.000 0.266 115 T C 1.918 176.608 174.700 -0.016 0.000 1.040 115 T CA 1.484 63.573 62.100 -0.019 0.000 1.141 115 T CB -0.352 68.506 68.868 -0.017 0.000 0.868 115 T HN 0.485 nan 8.240 nan 0.000 0.444 116 A N 0.694 123.504 122.820 -0.016 0.000 1.908 116 A HA -0.162 4.158 4.320 0.000 0.000 0.218 116 A C 2.694 180.266 177.584 -0.019 0.000 1.181 116 A CA 1.674 53.703 52.037 -0.014 0.000 0.627 116 A CB -1.350 17.643 19.000 -0.012 0.000 0.818 116 A HN 0.636 nan 8.150 nan 0.000 0.445 117 C N -1.301 117.983 119.300 -0.028 0.000 2.453 117 C HA 0.133 4.593 4.460 0.000 0.000 0.277 117 C C 3.344 178.315 174.990 -0.031 0.000 1.262 117 C CA 0.642 59.635 59.018 -0.041 0.000 1.718 117 C CB -1.324 26.381 27.740 -0.058 0.000 2.031 117 C HN 0.715 nan 8.230 nan 0.000 0.480 118 A N 0.395 123.200 122.820 -0.023 0.000 1.877 118 A HA -0.119 4.202 4.320 0.000 0.000 0.216 118 A C 2.256 179.833 177.584 -0.012 0.000 1.186 118 A CA 2.249 54.275 52.037 -0.017 0.000 0.620 118 A CB -0.765 18.224 19.000 -0.019 0.000 0.822 118 A HN 0.376 nan 8.150 nan 0.000 0.443 119 V N -0.276 119.632 119.914 -0.010 0.000 2.515 119 V HA -0.175 3.945 4.120 0.000 0.000 0.250 119 V C 2.993 179.091 176.094 0.007 0.000 1.058 119 V CA 1.652 63.951 62.300 -0.002 0.000 1.064 119 V CB -1.143 30.679 31.823 -0.002 0.000 0.675 119 V HN 0.619 nan 8.190 nan 0.000 0.461 120 A N 0.337 123.158 122.820 0.001 0.000 1.877 120 A HA -0.125 4.195 4.320 0.000 0.000 0.216 120 A C 2.453 180.049 177.584 0.019 0.000 1.186 120 A CA 2.059 54.099 52.037 0.005 0.000 0.620 120 A CB -0.837 18.157 19.000 -0.009 0.000 0.822 120 A HN 0.554 nan 8.150 nan 0.000 0.443 121 A N -0.509 122.320 122.820 0.015 0.000 1.940 121 A HA -0.059 4.261 4.320 0.000 0.000 0.219 121 A C 2.180 179.807 177.584 0.072 0.000 1.176 121 A CA 1.556 53.615 52.037 0.038 0.000 0.631 121 A CB -0.569 18.444 19.000 0.022 0.000 0.814 121 A HN 0.476 nan 8.150 nan 0.000 0.446 122 L N -0.959 120.291 121.223 0.046 0.000 2.093 122 L HA -0.130 4.210 4.340 0.000 0.000 0.208 122 L C 2.767 179.709 176.870 0.121 0.000 1.085 122 L CA 1.690 56.567 54.840 0.062 0.000 0.755 122 L CB -0.556 41.511 42.059 0.014 0.000 0.904 122 L HN 0.351 nan 8.230 nan 0.000 0.435 123 T N -1.011 113.589 114.554 0.078 0.000 2.777 123 T HA -0.136 4.214 4.350 0.000 0.000 0.266 123 T C 1.979 176.724 174.700 0.075 0.000 1.040 123 T CA 1.112 63.253 62.100 0.068 0.000 1.141 123 T CB -0.138 68.753 68.868 0.038 0.000 0.868 123 T HN 0.036 nan 8.240 nan 0.000 0.444 124 V N 0.641 120.601 119.914 0.077 0.000 2.392 124 V HA -0.187 3.933 4.120 0.000 0.000 0.249 124 V C 2.003 178.151 176.094 0.089 0.000 1.059 124 V CA 1.636 63.977 62.300 0.068 0.000 1.051 124 V CB -0.652 31.212 31.823 0.068 0.000 0.658 124 V HN 0.558 nan 8.190 nan 0.000 0.455 125 Y N 1.237 121.544 120.300 0.011 0.000 2.220 125 Y HA -0.214 4.336 4.550 -0.000 0.000 0.291 125 Y C 2.290 178.196 175.900 0.009 0.000 1.129 125 Y CA 2.072 60.179 58.100 0.012 0.000 1.161 125 Y CB -0.233 38.234 38.460 0.013 0.000 0.997 125 Y HN 0.427 nan 8.280 nan 0.000 0.522 126 D N -0.154 120.340 120.400 0.157 0.000 2.218 126 D HA -0.188 4.452 4.640 0.000 0.000 0.204 126 D C 1.550 177.831 176.300 -0.032 0.000 0.976 126 D CA 1.428 55.470 54.000 0.069 0.000 0.853 126 D CB -0.127 40.733 40.800 0.101 0.000 0.939 126 D HN 0.434 nan 8.370 nan 0.000 0.481 127 M N -0.521 119.061 119.600 -0.031 0.000 2.431 127 M HA 0.205 4.685 4.480 0.000 0.000 0.237 127 M C 0.750 177.010 176.300 -0.067 0.000 1.130 127 M CA 0.124 55.401 55.300 -0.038 0.000 1.002 127 M CB 0.814 33.407 32.600 -0.012 0.000 1.524 127 M HN 0.099 nan 8.290 nan 0.000 0.482 128 L N -0.713 120.435 121.223 -0.125 0.000 3.128 128 L HA 0.097 4.437 4.340 0.000 0.000 0.277 128 L C 1.960 178.703 176.870 -0.211 0.000 1.171 128 L CA 0.101 54.861 54.840 -0.134 0.000 1.008 128 L CB 0.099 42.095 42.059 -0.104 0.000 1.442 128 L HN 0.241 nan 8.230 nan 0.000 0.584 129 K N 1.157 121.346 120.400 -0.352 0.000 2.211 129 K HA -0.091 4.229 4.320 0.000 0.000 0.204 129 K C 1.858 178.335 176.600 -0.204 0.000 1.047 129 K CA 1.394 57.420 56.287 -0.436 0.000 0.935 129 K CB -0.301 31.821 32.500 -0.630 0.000 0.728 129 K HN 0.163 nan 8.250 nan 0.000 0.452 130 A N 1.760 124.499 122.820 -0.135 0.000 1.933 130 A HA -0.056 4.264 4.320 0.000 0.000 0.218 130 A C 2.468 180.012 177.584 -0.066 0.000 1.175 130 A CA 1.758 53.749 52.037 -0.077 0.000 0.628 130 A CB -0.724 18.243 19.000 -0.055 0.000 0.814 130 A HN 0.516 nan 8.150 nan 0.000 0.444 131 A N -1.068 121.706 122.820 -0.076 0.000 1.832 131 A HA 0.232 4.552 4.320 0.000 0.000 0.214 131 A C 1.265 178.815 177.584 -0.056 0.000 1.204 131 A CA 1.444 53.447 52.037 -0.056 0.000 0.606 131 A CB -0.369 18.599 19.000 -0.053 0.000 0.849 131 A HN 0.426 nan 8.150 nan 0.000 0.445 132 S N -0.441 115.211 115.700 -0.080 0.000 2.707 132 S HA 0.381 4.851 4.470 0.000 0.000 0.312 132 S C -0.158 174.385 174.600 -0.095 0.000 1.116 132 S CA -0.578 57.586 58.200 -0.062 0.000 1.078 132 S CB 1.506 64.684 63.200 -0.036 0.000 0.997 132 S HN 0.398 nan 8.310 nan 0.000 0.477 133 K N 1.559 121.928 120.400 -0.050 0.000 2.522 133 K HA 0.097 4.417 4.320 0.000 0.000 0.194 133 K C 1.564 178.221 176.600 0.095 0.000 1.026 133 K CA 0.044 56.323 56.287 -0.012 0.000 1.119 133 K CB 0.091 32.607 32.500 0.026 0.000 0.856 133 K HN 0.689 nan 8.250 nan 0.000 0.513 134 G N 0.488 109.327 108.800 0.066 0.000 2.887 134 G HA2 0.067 4.027 3.960 0.000 0.000 0.211 134 G HA3 0.067 4.027 3.960 0.000 0.000 0.211 134 G C 0.482 175.464 174.900 0.137 0.000 1.152 134 G CA -0.360 44.797 45.100 0.095 0.000 0.769 134 G HN 0.071 nan 8.290 nan 0.000 0.541 135 L N 1.015 122.329 121.223 0.151 0.000 2.581 135 L HA 0.096 4.436 4.340 0.000 0.000 0.299 135 L C -0.092 176.934 176.870 0.260 0.000 1.261 135 L CA 0.210 55.165 54.840 0.191 0.000 0.866 135 L CB 0.550 42.710 42.059 0.168 0.000 1.113 135 L HN -0.147 nan 8.230 nan 0.000 0.514 136 V N 3.861 123.876 119.914 0.168 0.000 2.656 136 V HA 0.406 4.526 4.120 0.000 0.000 0.307 136 V C 0.035 176.187 176.094 0.097 0.000 1.051 136 V CA -0.493 61.870 62.300 0.106 0.000 0.893 136 V CB 2.146 34.009 31.823 0.067 0.000 0.999 136 V HN 0.454 nan 8.190 nan 0.000 0.426 137 I N 4.372 124.971 120.570 0.048 0.000 2.325 137 I HA 0.472 4.642 4.170 0.000 0.000 0.291 137 I C 0.280 176.438 176.117 0.067 0.000 1.019 137 I CA 0.226 61.561 61.300 0.058 0.000 1.302 137 I CB 1.430 39.433 38.000 0.004 0.000 1.401 137 I HN 0.767 nan 8.210 nan 0.000 0.485 138 S N 5.473 121.247 115.700 0.123 0.000 2.548 138 S HA 0.446 4.916 4.470 0.000 0.000 0.286 138 S C -0.419 174.314 174.600 0.223 0.000 1.098 138 S CA -0.614 57.660 58.200 0.124 0.000 0.930 138 S CB 2.194 65.444 63.200 0.083 0.000 1.070 138 S HN 0.595 nan 8.310 nan 0.000 0.480 139 Q N -0.263 119.641 119.800 0.173 0.000 2.470 139 Q HA -0.100 4.240 4.340 0.000 0.000 0.290 139 Q C -0.613 175.509 176.000 0.202 0.000 1.353 139 Q CA 0.501 56.446 55.803 0.235 0.000 0.787 139 Q CB -2.541 26.437 28.738 0.401 0.000 1.158 139 Q HN 0.813 nan 8.270 nan 0.000 0.426 140 V N 1.751 121.728 119.914 0.105 0.000 2.415 140 V HA 0.363 4.483 4.120 0.000 0.000 0.267 140 V C 1.006 177.133 176.094 0.055 0.000 1.042 140 V CA 0.659 62.990 62.300 0.050 0.000 1.000 140 V CB 0.325 32.161 31.823 0.021 0.000 1.015 140 V HN 0.435 nan 8.190 nan 0.000 0.478 141 R N 3.849 124.383 120.500 0.057 0.000 2.692 141 R HA 0.684 5.024 4.340 0.000 0.000 0.269 141 R C -1.782 174.562 176.300 0.073 0.000 1.030 141 R CA -1.121 55.022 56.100 0.072 0.000 0.882 141 R CB 1.511 31.886 30.300 0.125 0.000 1.250 141 R HN 0.408 nan 8.270 nan 0.000 0.465 142 L N 1.690 122.957 121.223 0.073 0.000 2.395 142 L HA 0.323 4.663 4.340 0.000 0.000 0.269 142 L C 0.068 177.121 176.870 0.305 0.000 1.133 142 L CA -0.125 54.770 54.840 0.093 0.000 0.812 142 L CB 1.115 43.105 42.059 -0.116 0.000 1.125 142 L HN 0.838 nan 8.230 nan 0.000 0.452 143 L N 2.836 124.244 121.223 0.307 0.000 2.526 143 L HA 0.288 4.628 4.340 0.000 0.000 0.210 143 L C 0.083 177.230 176.870 0.460 0.000 1.048 143 L CA -0.158 54.885 54.840 0.338 0.000 0.852 143 L CB 0.102 42.279 42.059 0.196 0.000 1.128 143 L HN 0.611 nan 8.230 nan 0.000 0.482 144 H N 1.012 120.263 119.070 0.300 0.000 3.017 144 H HA 0.455 5.011 4.556 -0.000 0.000 0.346 144 H C -1.775 173.676 175.328 0.204 0.000 1.286 144 H CA -0.696 55.528 56.048 0.294 0.000 1.120 144 H CB 2.518 32.369 29.762 0.148 0.000 1.860 144 H HN 0.027 nan 8.280 nan 0.000 0.542 145 K N 2.241 122.426 120.400 -0.358 0.000 2.580 145 K HA 0.703 5.023 4.320 0.000 0.000 0.258 145 K C -2.226 174.208 176.600 -0.277 0.000 0.936 145 K CA -0.707 55.496 56.287 -0.140 0.000 0.852 145 K CB 1.613 34.040 32.500 -0.121 0.000 1.329 145 K HN 0.578 nan 8.250 nan 0.000 0.430 146 A N 1.688 124.469 122.820 -0.064 0.000 2.486 146 A HA 0.980 5.300 4.320 0.000 0.000 0.289 146 A C 0.225 177.731 177.584 -0.130 0.000 1.176 146 A CA -0.477 51.544 52.037 -0.027 0.000 0.757 146 A CB 0.996 20.103 19.000 0.179 0.000 1.337 146 A HN 1.812 nan 8.150 nan 0.000 0.423 147 G N -1.603 107.154 108.800 -0.072 0.000 2.787 147 G HA2 0.566 4.526 3.960 0.000 0.000 0.685 147 G HA3 0.566 4.526 3.960 0.000 0.000 0.685 147 G C 1.124 175.976 174.900 -0.081 0.000 1.437 147 G CA 0.504 45.547 45.100 -0.095 0.000 0.872 147 G HN 3.129 nan 8.290 nan 0.000 0.566 148 G N -0.408 108.358 108.800 -0.055 0.000 2.610 148 G HA2 0.161 4.121 3.960 0.000 0.000 0.304 148 G HA3 0.161 4.121 3.960 0.000 0.000 0.304 148 G C 0.735 175.619 174.900 -0.028 0.000 1.309 148 G CA 0.611 45.679 45.100 -0.053 0.000 0.906 148 G HN 1.485 nan 8.290 nan 0.000 0.521 149 K N -0.493 119.889 120.400 -0.030 0.000 2.076 149 K HA 0.086 4.406 4.320 0.000 0.000 0.204 149 K C 2.690 179.286 176.600 -0.008 0.000 1.051 149 K CA 1.650 57.927 56.287 -0.016 0.000 0.949 149 K CB -0.318 32.170 32.500 -0.020 0.000 0.726 149 K HN 0.386 nan 8.250 nan 0.000 0.443 150 S N 0.297 115.989 115.700 -0.013 0.000 2.474 150 S HA 0.054 4.524 4.470 0.000 0.000 0.235 150 S C 0.972 175.584 174.600 0.020 0.000 0.997 150 S CA 0.585 58.788 58.200 0.005 0.000 0.949 150 S CB -0.237 62.960 63.200 -0.004 0.000 0.766 150 S HN 0.692 nan 8.310 nan 0.000 0.517 151 G N 1.911 110.715 108.800 0.007 0.000 2.539 151 G HA2 -0.227 3.733 3.960 0.000 0.000 0.256 151 G HA3 -0.227 3.733 3.960 0.000 0.000 0.256 151 G C -0.574 174.336 174.900 0.016 0.000 1.233 151 G CA -0.404 44.706 45.100 0.016 0.000 0.936 151 G HN 0.304 nan 8.290 nan 0.000 0.571 152 E N -0.606 119.609 120.200 0.024 0.000 2.422 152 E HA 0.402 4.752 4.350 0.000 0.000 0.260 152 E C -0.507 176.120 176.600 0.044 0.000 1.108 152 E CA 0.552 56.950 56.400 -0.005 0.000 0.943 152 E CB 1.181 30.896 29.700 0.024 0.000 0.961 152 E HN 0.660 nan 8.360 nan 0.000 0.443 153 W N 1.837 122.966 121.300 -0.286 0.000 3.827 153 W HA 0.238 4.898 4.660 0.000 0.000 0.307 153 W C -1.015 175.372 176.519 -0.220 0.000 1.204 153 W CA -0.470 56.751 57.345 -0.206 0.000 1.250 153 W CB 0.872 30.227 29.460 -0.176 0.000 1.281 153 W HN 0.522 nan 8.180 nan 0.000 0.494 154 R N 4.050 124.145 120.500 -0.675 0.000 2.836 154 R HA 0.753 5.093 4.340 0.000 0.000 0.269 154 R C -0.878 174.804 176.300 -1.030 0.000 1.010 154 R CA -1.262 54.546 56.100 -0.487 0.000 0.930 154 R CB 2.283 32.480 30.300 -0.172 0.000 1.218 154 R HN 0.568 nan 8.270 nan 0.000 0.473 155 R N 0.000 120.173 120.500 -0.544 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 55.848 56.100 -0.419 0.000 0.921 155 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535