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 2ide_1_E 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 -0.011 0.000 0.946 9 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 10 R N 2.167 122.660 120.500 -0.011 0.000 2.442 10 R HA 0.461 4.801 4.340 -0.000 0.000 0.291 10 R C -2.217 174.073 176.300 -0.015 0.000 1.069 10 R CA -0.897 55.196 56.100 -0.012 0.000 1.022 10 R CB 0.455 30.748 30.300 -0.011 0.000 0.976 10 R HN 0.119 nan 8.270 nan 0.000 0.443 11 P HA 0.046 nan 4.420 nan 0.000 0.266 11 P C -1.276 176.008 177.300 -0.027 0.000 1.195 11 P CA 0.171 63.257 63.100 -0.024 0.000 0.768 11 P CB 0.559 32.243 31.700 -0.026 0.000 0.838 12 R N 1.357 121.837 120.500 -0.033 0.000 2.663 12 R HA 0.556 4.896 4.340 -0.000 0.000 0.267 12 R C -1.212 175.052 176.300 -0.060 0.000 1.038 12 R CA -0.970 55.107 56.100 -0.038 0.000 0.886 12 R CB 1.070 31.357 30.300 -0.022 0.000 1.249 12 R HN 0.325 nan 8.270 nan 0.000 0.463 13 M N 3.567 123.115 119.600 -0.087 0.000 2.094 13 M HA 0.214 4.694 4.480 -0.000 0.000 0.348 13 M C -0.710 175.553 176.300 -0.062 0.000 1.267 13 M CA -0.790 54.406 55.300 -0.175 0.000 1.125 13 M CB 1.176 33.618 32.600 -0.263 0.000 1.527 13 M HN 0.559 nan 8.290 nan 0.000 0.447 14 V N 4.450 124.382 119.914 0.029 0.000 2.726 14 V HA -0.138 3.982 4.120 -0.000 0.000 0.304 14 V C 0.492 176.699 176.094 0.189 0.000 1.115 14 V CA 0.566 62.938 62.300 0.120 0.000 1.264 14 V CB -0.136 31.777 31.823 0.149 0.000 0.867 14 V HN 0.743 nan 8.190 nan 0.000 0.498 15 D N 4.462 124.918 120.400 0.094 0.000 2.338 15 D HA 0.201 4.841 4.640 -0.000 0.000 0.255 15 D C 0.476 176.807 176.300 0.050 0.000 1.237 15 D CA -0.062 53.983 54.000 0.076 0.000 0.883 15 D CB 1.194 42.016 40.800 0.037 0.000 1.087 15 D HN 0.441 nan 8.370 nan 0.000 0.485 16 V N 1.201 121.139 119.914 0.041 0.000 3.070 16 V HA 0.165 4.285 4.120 -0.000 0.000 0.345 16 V C 1.458 177.538 176.094 -0.024 0.000 1.403 16 V CA -0.187 62.094 62.300 -0.031 0.000 1.155 16 V CB -0.030 31.703 31.823 -0.150 0.000 1.140 16 V HN 0.371 nan 8.190 nan 0.000 0.505 17 T N 1.136 115.692 114.554 0.004 0.000 2.684 17 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 17 T C 1.423 176.121 174.700 -0.004 0.000 1.036 17 T CA 2.469 64.571 62.100 0.004 0.000 1.148 17 T CB -0.180 68.695 68.868 0.012 0.000 0.863 17 T HN 0.695 nan 8.240 nan 0.000 0.436 18 E N 0.389 120.587 120.200 -0.004 0.000 2.476 18 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 18 E C 0.219 176.813 176.600 -0.010 0.000 1.064 18 E CA 0.045 56.442 56.400 -0.005 0.000 0.866 18 E CB 0.230 29.929 29.700 -0.002 0.000 0.952 18 E HN 0.394 nan 8.360 nan 0.000 0.492 19 K N 1.967 122.356 120.400 -0.018 0.000 2.249 19 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 19 K C -2.464 174.124 176.600 -0.020 0.000 1.033 19 K CA -1.873 54.400 56.287 -0.023 0.000 0.946 19 K CB 0.727 33.203 32.500 -0.041 0.000 1.005 19 K HN -0.146 nan 8.250 nan 0.000 0.469 20 P HA -0.041 nan 4.420 nan 0.000 0.268 20 P C -0.847 176.448 177.300 -0.008 0.000 1.205 20 P CA -0.058 63.038 63.100 -0.006 0.000 0.771 20 P CB 0.496 32.196 31.700 0.001 0.000 0.858 21 E N 1.808 122.007 120.200 -0.002 0.000 2.259 21 E HA 0.310 4.660 4.350 -0.000 0.000 0.281 21 E C -0.422 176.189 176.600 0.019 0.000 1.037 21 E CA -0.311 56.089 56.400 0.000 0.000 0.854 21 E CB 0.368 30.070 29.700 0.004 0.000 1.051 21 E HN 0.518 nan 8.360 nan 0.000 0.409 22 T N 1.102 115.669 114.554 0.021 0.000 2.865 22 T HA 0.339 4.689 4.350 -0.000 0.000 0.294 22 T C -0.432 174.322 174.700 0.090 0.000 1.119 22 T CA -0.906 61.233 62.100 0.064 0.000 1.007 22 T CB 0.587 69.490 68.868 0.058 0.000 1.225 22 T HN 0.374 nan 8.240 nan 0.000 0.515 23 F N 2.181 122.132 119.950 0.001 0.000 2.572 23 F HA 0.541 5.068 4.527 -0.000 0.000 0.370 23 F C 0.275 176.080 175.800 0.007 0.000 1.103 23 F CA -0.330 57.675 58.000 0.007 0.000 1.286 23 F CB 0.426 39.435 39.000 0.015 0.000 1.105 23 F HN 0.454 nan 8.300 nan 0.000 0.583 24 R N 4.083 124.093 120.500 -0.817 0.000 2.628 24 R HA 0.462 4.802 4.340 -0.000 0.000 0.288 24 R C -0.961 174.837 176.300 -0.838 0.000 0.980 24 R CA -0.841 54.873 56.100 -0.644 0.000 0.891 24 R CB 1.624 31.738 30.300 -0.311 0.000 1.188 24 R HN 0.778 nan 8.270 nan 0.000 0.450 25 T N -0.134 114.107 114.554 -0.522 0.000 2.894 25 T HA 0.798 5.148 4.350 -0.000 0.000 0.309 25 T C -1.791 172.853 174.700 -0.094 0.000 1.208 25 T CA -0.439 61.498 62.100 -0.272 0.000 1.016 25 T CB 1.673 70.483 68.868 -0.096 0.000 1.192 25 T HN 0.696 nan 8.240 nan 0.000 0.491 26 A N 2.238 125.052 122.820 -0.009 0.000 2.566 26 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 26 A C -0.755 176.879 177.584 0.082 0.000 1.059 26 A CA -0.668 51.385 52.037 0.027 0.000 0.691 26 A CB 1.826 20.807 19.000 -0.033 0.000 1.282 26 A HN 0.763 nan 8.150 nan 0.000 0.401 27 T N 0.982 115.617 114.554 0.136 0.000 2.886 27 T HA 0.803 5.153 4.350 -0.000 0.000 0.292 27 T C -0.141 174.623 174.700 0.106 0.000 1.012 27 T CA 0.253 62.424 62.100 0.118 0.000 0.982 27 T CB 1.656 70.612 68.868 0.147 0.000 1.018 27 T HN 1.730 nan 8.240 nan 0.000 0.451 28 A N 2.609 125.463 122.820 0.056 0.000 2.530 28 A HA 0.974 5.294 4.320 -0.000 0.000 0.288 28 A C -1.001 176.580 177.584 -0.005 0.000 1.172 28 A CA -0.929 51.133 52.037 0.042 0.000 0.733 28 A CB 1.663 20.673 19.000 0.016 0.000 1.320 28 A HN 0.901 nan 8.150 nan 0.000 0.419 29 E N -0.798 119.381 120.200 -0.034 0.000 2.449 29 E HA 0.799 5.149 4.350 -0.000 0.000 0.278 29 E C -0.872 175.605 176.600 -0.206 0.000 0.992 29 E CA -0.803 55.504 56.400 -0.155 0.000 0.807 29 E CB 2.038 31.619 29.700 -0.199 0.000 1.350 29 E HN 1.608 nan 8.360 nan 0.000 0.462 30 A N 0.835 123.410 122.820 -0.408 0.000 2.612 30 A HA 0.726 5.046 4.320 -0.000 0.000 0.293 30 A C -1.912 175.334 177.584 -0.563 0.000 1.075 30 A CA -0.807 51.049 52.037 -0.302 0.000 0.680 30 A CB 1.022 19.953 19.000 -0.115 0.000 1.279 30 A HN 0.457 nan 8.150 nan 0.000 0.411 31 F N -0.161 119.802 119.950 0.023 0.000 2.588 31 F HA 0.670 5.197 4.527 -0.000 0.000 0.314 31 F C -0.176 175.640 175.800 0.026 0.000 1.069 31 F CA -0.840 57.175 58.000 0.024 0.000 0.931 31 F CB 2.618 41.632 39.000 0.022 0.000 1.260 31 F HN 0.308 nan 8.300 nan 0.000 0.465 32 V N 2.057 122.104 119.914 0.222 0.000 2.443 32 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 32 V C -0.644 175.534 176.094 0.140 0.000 1.021 32 V CA -0.874 61.515 62.300 0.150 0.000 0.848 32 V CB 1.439 33.332 31.823 0.118 0.000 0.998 32 V HN 0.562 nan 8.190 nan 0.000 0.424 33 E N 5.072 125.340 120.200 0.113 0.000 2.289 33 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 33 E C -0.641 176.006 176.600 0.077 0.000 1.032 33 E CA -0.122 56.326 56.400 0.081 0.000 0.854 33 E CB 1.731 31.464 29.700 0.055 0.000 1.046 33 E HN 0.497 nan 8.360 nan 0.000 0.409 34 L N 1.683 122.943 121.223 0.062 0.000 2.334 34 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 34 L C 0.941 177.834 176.870 0.038 0.000 1.020 34 L CA -0.902 53.970 54.840 0.053 0.000 0.812 34 L CB 1.544 43.631 42.059 0.046 0.000 1.264 34 L HN 0.499 nan 8.230 nan 0.000 0.439 35 T N -3.426 111.148 114.554 0.033 0.000 2.912 35 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 35 T C 0.812 175.522 174.700 0.018 0.000 0.989 35 T CA -0.772 61.342 62.100 0.024 0.000 0.995 35 T CB 1.591 70.472 68.868 0.023 0.000 1.077 35 T HN 0.505 nan 8.240 nan 0.000 0.531 36 E N 0.626 120.834 120.200 0.013 0.000 2.110 36 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 36 E C 1.954 178.559 176.600 0.007 0.000 0.988 36 E CA 1.344 57.750 56.400 0.010 0.000 0.804 36 E CB -0.159 29.545 29.700 0.008 0.000 0.745 36 E HN 0.749 nan 8.360 nan 0.000 0.458 37 E N 0.906 121.109 120.200 0.006 0.000 2.077 37 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 37 E C 1.944 178.543 176.600 -0.002 0.000 0.989 37 E CA 1.306 57.706 56.400 0.001 0.000 0.800 37 E CB -0.240 29.460 29.700 -0.001 0.000 0.746 37 E HN 0.254 nan 8.360 nan 0.000 0.452 38 A N 0.758 123.579 122.820 0.001 0.000 1.930 38 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 38 A C 2.161 179.748 177.584 0.004 0.000 1.175 38 A CA 0.829 52.865 52.037 -0.002 0.000 0.627 38 A CB -0.588 18.415 19.000 0.005 0.000 0.815 38 A HN 0.255 nan 8.150 nan 0.000 0.443 39 L N -0.504 120.725 121.223 0.010 0.000 1.994 39 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 39 L C 2.855 179.730 176.870 0.007 0.000 1.071 39 L CA 2.015 56.862 54.840 0.012 0.000 0.745 39 L CB -0.409 41.659 42.059 0.015 0.000 0.892 39 L HN 0.511 nan 8.230 nan 0.000 0.431 40 S N -0.497 115.206 115.700 0.005 0.000 2.365 40 S HA -0.244 4.225 4.470 -0.000 0.000 0.225 40 S C 2.067 176.667 174.600 -0.000 0.000 1.039 40 S CA 1.522 59.724 58.200 0.002 0.000 1.033 40 S CB -0.218 62.983 63.200 0.001 0.000 0.887 40 S HN 0.577 nan 8.310 nan 0.000 0.447 41 A N 1.421 124.239 122.820 -0.003 0.000 1.902 41 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 41 A C 2.311 179.891 177.584 -0.005 0.000 1.181 41 A CA 1.491 53.524 52.037 -0.007 0.000 0.623 41 A CB -0.922 18.069 19.000 -0.014 0.000 0.818 41 A HN 0.597 nan 8.150 nan 0.000 0.443 42 L N -0.370 120.852 121.223 -0.002 0.000 2.012 42 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 42 L C 2.540 179.412 176.870 0.003 0.000 1.073 42 L CA 2.085 56.925 54.840 0.001 0.000 0.748 42 L CB -0.420 41.643 42.059 0.007 0.000 0.891 42 L HN 0.544 nan 8.230 nan 0.000 0.431 43 E N -0.448 119.755 120.200 0.004 0.000 2.204 43 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 43 E C 1.876 178.477 176.600 0.002 0.000 0.989 43 E CA 0.855 57.257 56.400 0.004 0.000 0.824 43 E CB 0.052 29.755 29.700 0.005 0.000 0.756 43 E HN 0.481 nan 8.360 nan 0.000 0.477 44 K N -0.590 119.810 120.400 0.000 0.000 2.418 44 K HA 0.047 4.366 4.320 -0.000 0.000 0.195 44 K C 1.039 177.638 176.600 -0.002 0.000 1.035 44 K CA 0.561 56.847 56.287 -0.001 0.000 1.003 44 K CB 0.656 33.154 32.500 -0.002 0.000 0.793 44 K HN 0.242 nan 8.250 nan 0.000 0.494 45 G N -0.062 108.737 108.800 -0.002 0.000 2.183 45 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.168 45 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.168 45 G C 0.334 175.231 174.900 -0.005 0.000 1.008 45 G CA -0.377 44.721 45.100 -0.002 0.000 0.677 45 G HN 0.635 nan 8.290 nan 0.000 0.498 46 G N -1.986 106.809 108.800 -0.007 0.000 2.352 46 G HA2 0.266 4.226 3.960 -0.000 0.000 0.324 46 G HA3 0.266 4.226 3.960 -0.000 0.000 0.324 46 G C 0.352 175.242 174.900 -0.016 0.000 1.249 46 G CA 0.612 45.705 45.100 -0.012 0.000 1.053 46 G HN 1.517 nan 8.290 nan 0.000 0.492 47 V N 0.480 120.381 119.914 -0.022 0.000 3.578 47 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 47 V C 1.687 177.769 176.094 -0.020 0.000 1.376 47 V CA 2.196 64.482 62.300 -0.024 0.000 1.083 47 V CB -0.129 31.672 31.823 -0.036 0.000 0.911 47 V HN 2.868 nan 8.190 nan 0.000 0.433 48 G N 0.628 109.418 108.800 -0.016 0.000 2.260 48 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.179 48 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.179 48 G C 0.717 175.609 174.900 -0.013 0.000 1.002 48 G CA 0.269 45.361 45.100 -0.013 0.000 0.677 48 G HN 0.458 nan 8.290 nan 0.000 0.486 49 K N 0.480 120.870 120.400 -0.015 0.000 2.361 49 K HA 0.497 4.817 4.320 -0.000 0.000 0.194 49 K C 1.208 177.802 176.600 -0.010 0.000 1.032 49 K CA 0.683 56.962 56.287 -0.014 0.000 1.048 49 K CB 0.812 33.300 32.500 -0.019 0.000 0.842 49 K HN 1.258 nan 8.250 nan 0.000 0.526 50 G N 1.462 110.256 108.800 -0.010 0.000 2.353 50 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.615 50 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.615 50 G C -1.806 173.090 174.900 -0.006 0.000 1.280 50 G CA -0.927 44.169 45.100 -0.006 0.000 1.000 50 G HN 0.112 nan 8.290 nan 0.000 0.516 51 D N 0.869 121.267 120.400 -0.003 0.000 2.363 51 D HA 0.320 4.960 4.640 -0.000 0.000 0.263 51 D C -0.733 175.566 176.300 -0.001 0.000 1.258 51 D CA -1.322 52.677 54.000 -0.002 0.000 0.907 51 D CB 1.319 42.119 40.800 0.000 0.000 1.107 51 D HN -0.006 nan 8.370 nan 0.000 0.495 52 P HA -0.135 nan 4.420 nan 0.000 0.215 52 P C 1.688 178.992 177.300 0.006 0.000 1.157 52 P CA 0.977 64.078 63.100 0.001 0.000 0.874 52 P CB 0.251 31.952 31.700 0.000 0.000 0.790 53 L N -1.504 119.723 121.223 0.007 0.000 2.056 53 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 53 L C 2.390 179.263 176.870 0.005 0.000 1.078 53 L CA 1.261 56.105 54.840 0.007 0.000 0.749 53 L CB -1.252 40.812 42.059 0.008 0.000 0.901 53 L HN -0.125 nan 8.230 nan 0.000 0.433 54 V N -0.257 119.659 119.914 0.004 0.000 2.295 54 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 54 V C 2.487 178.583 176.094 0.003 0.000 1.049 54 V CA 1.647 63.949 62.300 0.003 0.000 1.024 54 V CB -0.283 31.542 31.823 0.002 0.000 0.648 54 V HN 0.196 nan 8.190 nan 0.000 0.447 55 V N 0.250 120.167 119.914 0.003 0.000 2.343 55 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 55 V C 2.667 178.765 176.094 0.006 0.000 1.051 55 V CA 1.931 64.234 62.300 0.004 0.000 1.036 55 V CB -1.157 30.668 31.823 0.004 0.000 0.654 55 V HN 0.556 nan 8.190 nan 0.000 0.451 56 A N -0.836 121.989 122.820 0.008 0.000 1.930 56 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 56 A C 2.263 179.849 177.584 0.004 0.000 1.175 56 A CA 1.753 53.795 52.037 0.010 0.000 0.627 56 A CB -0.519 18.488 19.000 0.013 0.000 0.815 56 A HN 0.497 nan 8.150 nan 0.000 0.443 57 Q N -0.112 119.689 119.800 0.002 0.000 2.061 57 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 57 Q C 2.071 178.071 176.000 -0.000 0.000 0.984 57 Q CA 1.687 57.489 55.803 -0.001 0.000 0.846 57 Q CB -0.274 28.463 28.738 -0.001 0.000 0.902 57 Q HN 0.695 nan 8.270 nan 0.000 0.421 58 L N 0.071 121.295 121.223 0.002 0.000 2.093 58 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 58 L C 2.555 179.427 176.870 0.002 0.000 1.085 58 L CA 0.908 55.749 54.840 0.002 0.000 0.755 58 L CB -0.539 41.522 42.059 0.003 0.000 0.904 58 L HN 0.187 nan 8.230 nan 0.000 0.435 59 A N 0.199 123.021 122.820 0.004 0.000 1.940 59 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 59 A C 2.369 179.954 177.584 0.002 0.000 1.176 59 A CA 1.785 53.825 52.037 0.005 0.000 0.631 59 A CB -1.195 17.811 19.000 0.009 0.000 0.814 59 A HN 0.454 nan 8.150 nan 0.000 0.446 60 G N -0.023 108.777 108.800 -0.000 0.000 2.421 60 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 60 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 60 G C 1.531 176.429 174.900 -0.004 0.000 1.171 60 G CA 1.085 46.183 45.100 -0.004 0.000 0.775 60 G HN 0.478 nan 8.290 nan 0.000 0.543 61 I N 0.313 120.882 120.570 -0.002 0.000 2.226 61 I HA -0.142 4.027 4.170 -0.000 0.000 0.245 61 I C 2.720 178.836 176.117 -0.000 0.000 1.100 61 I CA 0.735 62.035 61.300 -0.000 0.000 1.374 61 I CB -0.193 37.808 38.000 0.001 0.000 1.057 61 I HN 0.128 nan 8.210 nan 0.000 0.413 62 L N 0.378 121.602 121.223 0.001 0.000 2.083 62 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 62 L C 2.807 179.677 176.870 -0.001 0.000 1.083 62 L CA 1.246 56.086 54.840 0.001 0.000 0.752 62 L CB -0.645 41.415 42.059 0.002 0.000 0.899 62 L HN 0.236 nan 8.230 nan 0.000 0.433 63 A N -0.066 122.753 122.820 -0.001 0.000 1.933 63 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 63 A C 2.532 180.113 177.584 -0.005 0.000 1.175 63 A CA 1.560 53.596 52.037 -0.003 0.000 0.628 63 A CB -0.617 18.381 19.000 -0.003 0.000 0.814 63 A HN 0.398 nan 8.150 nan 0.000 0.444 64 A N -0.012 122.805 122.820 -0.005 0.000 1.902 64 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 64 A C 2.099 179.680 177.584 -0.006 0.000 1.181 64 A CA 1.799 53.833 52.037 -0.007 0.000 0.623 64 A CB -0.405 18.592 19.000 -0.006 0.000 0.818 64 A HN 0.538 nan 8.150 nan 0.000 0.443 65 K N -0.404 119.994 120.400 -0.003 0.000 2.217 65 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 65 K C 1.447 178.046 176.600 -0.003 0.000 1.051 65 K CA 1.272 57.558 56.287 -0.002 0.000 0.952 65 K CB -0.074 32.426 32.500 -0.000 0.000 0.736 65 K HN 0.410 nan 8.250 nan 0.000 0.453 66 K N 0.157 120.555 120.400 -0.004 0.000 2.404 66 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 66 K C 1.540 178.136 176.600 -0.007 0.000 1.023 66 K CA 0.286 56.570 56.287 -0.005 0.000 1.094 66 K CB 0.343 32.841 32.500 -0.004 0.000 0.841 66 K HN 0.018 nan 8.250 nan 0.000 0.523 67 T N 1.666 116.216 114.554 -0.007 0.000 2.620 67 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 67 T C 2.027 176.721 174.700 -0.011 0.000 1.044 67 T CA 1.931 64.025 62.100 -0.010 0.000 1.161 67 T CB -0.279 68.583 68.868 -0.010 0.000 0.862 67 T HN 0.393 nan 8.240 nan 0.000 0.438 68 A N 0.933 123.748 122.820 -0.009 0.000 2.076 68 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 68 A C 2.030 179.603 177.584 -0.019 0.000 1.160 68 A CA 1.967 53.995 52.037 -0.013 0.000 0.653 68 A CB -0.616 18.380 19.000 -0.007 0.000 0.801 68 A HN 0.525 nan 8.150 nan 0.000 0.455 69 D N -1.080 119.311 120.400 -0.015 0.000 2.323 69 D HA 0.069 4.709 4.640 -0.000 0.000 0.209 69 D C 1.611 177.902 176.300 -0.016 0.000 0.973 69 D CA 0.583 54.574 54.000 -0.015 0.000 0.874 69 D CB 0.010 40.804 40.800 -0.011 0.000 0.930 69 D HN 0.450 nan 8.370 nan 0.000 0.521 70 L N -0.282 120.931 121.223 -0.016 0.000 2.425 70 L HA 0.202 4.542 4.340 -0.000 0.000 0.215 70 L C 0.196 177.053 176.870 -0.020 0.000 1.065 70 L CA 0.069 54.900 54.840 -0.016 0.000 0.842 70 L CB 0.429 42.480 42.059 -0.014 0.000 1.033 70 L HN -0.023 nan 8.230 nan 0.000 0.474 71 I N 0.760 121.316 120.570 -0.023 0.000 2.306 71 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 71 I C -1.486 174.609 176.117 -0.036 0.000 1.036 71 I CA -2.412 58.871 61.300 -0.028 0.000 1.221 71 I CB 0.446 38.431 38.000 -0.026 0.000 1.385 71 I HN -0.207 nan 8.210 nan 0.000 0.472 72 P HA -0.195 nan 4.420 nan 0.000 0.218 72 P C 1.384 178.644 177.300 -0.067 0.000 1.165 72 P CA 1.750 64.823 63.100 -0.045 0.000 0.922 72 P CB 0.258 31.935 31.700 -0.039 0.000 0.794 73 L N -2.426 118.753 121.223 -0.073 0.000 2.629 73 L HA 0.146 4.486 4.340 -0.000 0.000 0.230 73 L C 1.049 177.825 176.870 -0.157 0.000 1.151 73 L CA -0.561 54.211 54.840 -0.114 0.000 0.924 73 L CB -0.551 41.456 42.059 -0.087 0.000 1.137 73 L HN 0.066 nan 8.230 nan 0.000 0.457 74 C N 0.804 120.043 119.300 -0.100 0.000 2.644 74 C HA 0.163 4.623 4.460 -0.000 0.000 0.417 74 C C 0.799 175.729 174.990 -0.100 0.000 1.304 74 C CA -0.362 58.622 59.018 -0.056 0.000 2.035 74 C CB -0.385 27.344 27.740 -0.019 0.000 2.673 74 C HN 0.370 nan 8.230 nan 0.000 0.602 75 H N 4.837 123.890 119.070 -0.028 0.000 2.722 75 H HA 0.341 4.897 4.556 -0.000 0.000 0.328 75 H C -2.070 173.244 175.328 -0.024 0.000 1.067 75 H CA -0.635 55.398 56.048 -0.025 0.000 1.447 75 H CB 0.247 29.993 29.762 -0.027 0.000 1.469 75 H HN 0.562 nan 8.280 nan 0.000 0.544 76 P HA 0.188 nan 4.420 nan 0.000 0.281 76 P C -0.851 176.477 177.300 0.046 0.000 1.252 76 P CA -0.390 62.733 63.100 0.038 0.000 0.778 76 P CB 0.627 32.337 31.700 0.016 0.000 0.895 77 L N 1.425 122.665 121.223 0.027 0.000 2.556 77 L HA 0.732 5.072 4.340 -0.000 0.000 0.257 77 L C -2.843 174.030 176.870 0.006 0.000 0.955 77 L CA -2.291 52.559 54.840 0.016 0.000 0.850 77 L CB 2.217 44.281 42.059 0.008 0.000 1.398 77 L HN 0.139 nan 8.230 nan 0.000 0.412 78 P HA 0.314 nan 4.420 nan 0.000 0.271 78 P C -1.058 176.242 177.300 -0.000 0.000 1.216 78 P CA -0.113 62.990 63.100 0.004 0.000 0.771 78 P CB 1.404 33.108 31.700 0.007 0.000 0.864 79 L N 2.768 123.991 121.223 0.001 0.000 2.309 79 L HA 0.283 4.623 4.340 -0.000 0.000 0.282 79 L C 1.776 178.651 176.870 0.009 0.000 1.036 79 L CA -0.376 54.463 54.840 -0.002 0.000 0.806 79 L CB 1.551 43.608 42.059 -0.003 0.000 1.220 79 L HN 0.477 nan 8.230 nan 0.000 0.429 80 T N -2.166 112.397 114.554 0.016 0.000 3.037 80 T HA 0.250 4.600 4.350 -0.000 0.000 0.251 80 T C 0.627 175.349 174.700 0.038 0.000 1.079 80 T CA 0.198 62.318 62.100 0.032 0.000 1.067 80 T CB 0.436 69.337 68.868 0.054 0.000 0.948 80 T HN 0.673 nan 8.240 nan 0.000 0.496 81 G N 0.268 109.087 108.800 0.032 0.000 2.760 81 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 81 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 81 G C -1.921 172.993 174.900 0.023 0.000 1.427 81 G CA -0.526 44.595 45.100 0.035 0.000 1.109 81 G HN 0.231 nan 8.290 nan 0.000 0.553 82 V N 1.745 121.670 119.914 0.020 0.000 2.569 82 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 82 V C -1.045 175.057 176.094 0.014 0.000 1.044 82 V CA -0.805 61.503 62.300 0.013 0.000 0.874 82 V CB 1.797 33.625 31.823 0.007 0.000 1.002 82 V HN 0.779 nan 8.190 nan 0.000 0.424 83 E N 3.289 123.498 120.200 0.014 0.000 2.224 83 E HA 0.761 5.111 4.350 -0.000 0.000 0.265 83 E C -1.153 175.450 176.600 0.005 0.000 0.878 83 E CA -0.432 55.975 56.400 0.012 0.000 0.759 83 E CB 2.498 32.208 29.700 0.018 0.000 1.164 83 E HN 0.394 nan 8.360 nan 0.000 0.414 84 V N 2.779 122.693 119.914 0.000 0.000 2.638 84 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 84 V C -0.629 175.460 176.094 -0.009 0.000 1.052 84 V CA -0.880 61.416 62.300 -0.007 0.000 0.885 84 V CB 2.066 33.884 31.823 -0.008 0.000 0.999 84 V HN 0.533 nan 8.190 nan 0.000 0.424 85 R N 3.128 123.618 120.500 -0.016 0.000 2.513 85 R HA 0.807 5.147 4.340 -0.000 0.000 0.301 85 R C -2.040 174.244 176.300 -0.026 0.000 0.968 85 R CA -0.381 55.709 56.100 -0.016 0.000 0.872 85 R CB 2.079 32.370 30.300 -0.015 0.000 1.177 85 R HN 0.535 nan 8.270 nan 0.000 0.444 86 V N 5.007 124.911 119.914 -0.017 0.000 2.444 86 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 86 V C -0.616 175.475 176.094 -0.006 0.000 1.022 86 V CA -0.627 61.663 62.300 -0.017 0.000 0.850 86 V CB 1.485 33.302 31.823 -0.010 0.000 0.992 86 V HN 0.890 nan 8.190 nan 0.000 0.426 87 E N 5.157 125.355 120.200 -0.003 0.000 2.317 87 E HA 0.621 4.971 4.350 -0.000 0.000 0.270 87 E C -1.458 175.158 176.600 0.028 0.000 0.885 87 E CA -0.937 55.471 56.400 0.012 0.000 0.760 87 E CB 3.029 32.737 29.700 0.015 0.000 1.227 87 E HN 0.508 nan 8.360 nan 0.000 0.434 88 L N 3.999 125.240 121.223 0.030 0.000 2.264 88 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 88 L C -0.995 175.902 176.870 0.045 0.000 1.044 88 L CA -0.841 54.022 54.840 0.039 0.000 0.807 88 L CB 0.550 42.626 42.059 0.029 0.000 1.192 88 L HN 0.675 nan 8.230 nan 0.000 0.425 89 L N 6.339 127.599 121.223 0.061 0.000 2.407 89 L HA 0.209 4.549 4.340 -0.000 0.000 0.261 89 L C 1.267 178.165 176.870 0.047 0.000 1.108 89 L CA -0.259 54.617 54.840 0.060 0.000 0.995 89 L CB 0.834 42.946 42.059 0.088 0.000 1.349 89 L HN 0.733 nan 8.230 nan 0.000 0.423 90 K N 2.305 122.726 120.400 0.034 0.000 2.000 90 K HA -0.276 4.044 4.320 -0.000 0.000 0.218 90 K C 2.000 178.613 176.600 0.022 0.000 1.053 90 K CA 2.228 58.531 56.287 0.027 0.000 0.946 90 K CB 0.017 32.530 32.500 0.020 0.000 0.723 90 K HN 0.662 nan 8.250 nan 0.000 0.446 91 A N 0.796 123.627 122.820 0.019 0.000 2.024 91 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 91 A C 1.665 179.256 177.584 0.012 0.000 1.164 91 A CA 1.906 53.951 52.037 0.014 0.000 0.643 91 A CB -0.430 18.576 19.000 0.011 0.000 0.806 91 A HN 0.550 nan 8.150 nan 0.000 0.451 92 E N -0.925 119.285 120.200 0.017 0.000 2.442 92 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 92 E C -0.275 176.335 176.600 0.018 0.000 1.030 92 E CA 0.080 56.487 56.400 0.012 0.000 0.869 92 E CB -0.006 29.702 29.700 0.013 0.000 0.857 92 E HN 0.520 nan 8.360 nan 0.000 0.505 93 K N 0.708 121.124 120.400 0.027 0.000 3.150 93 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 93 K C -0.557 176.072 176.600 0.048 0.000 1.028 93 K CA 0.438 56.745 56.287 0.032 0.000 0.753 93 K CB -1.057 31.457 32.500 0.023 0.000 1.288 93 K HN 0.083 nan 8.250 nan 0.000 0.473 94 R N -0.156 120.384 120.500 0.066 0.000 2.725 94 R HA 0.530 4.870 4.340 -0.000 0.000 0.277 94 R C -0.878 175.497 176.300 0.125 0.000 0.987 94 R CA -0.946 55.220 56.100 0.110 0.000 0.901 94 R CB 2.372 32.753 30.300 0.135 0.000 1.207 94 R HN -0.058 nan 8.270 nan 0.000 0.463 95 V N 2.957 122.955 119.914 0.140 0.000 2.417 95 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 95 V C -0.181 175.974 176.094 0.102 0.000 1.024 95 V CA -0.679 61.680 62.300 0.098 0.000 0.861 95 V CB 1.587 33.450 31.823 0.066 0.000 0.985 95 V HN 0.605 nan 8.190 nan 0.000 0.436 96 R N 4.431 124.959 120.500 0.046 0.000 2.460 96 R HA 0.770 5.110 4.340 -0.000 0.000 0.303 96 R C -1.502 174.703 176.300 -0.159 0.000 0.968 96 R CA -0.554 55.469 56.100 -0.128 0.000 0.889 96 R CB 1.332 31.598 30.300 -0.057 0.000 1.123 96 R HN 0.633 nan 8.270 nan 0.000 0.455 97 I N 2.254 122.668 120.570 -0.260 0.000 2.509 97 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 97 I C -0.518 175.489 176.117 -0.183 0.000 1.020 97 I CA -0.417 60.786 61.300 -0.161 0.000 1.088 97 I CB 2.075 40.006 38.000 -0.116 0.000 1.267 97 I HN 0.627 nan 8.210 nan 0.000 0.430 98 E N 4.341 124.477 120.200 -0.106 0.000 2.293 98 E HA 0.870 5.220 4.350 -0.000 0.000 0.270 98 E C -1.815 174.761 176.600 -0.040 0.000 0.879 98 E CA -0.960 55.394 56.400 -0.077 0.000 0.756 98 E CB 2.150 31.816 29.700 -0.056 0.000 1.208 98 E HN 0.728 nan 8.360 nan 0.000 0.428 99 A N 2.621 125.427 122.820 -0.023 0.000 2.455 99 A HA 0.638 4.958 4.320 -0.000 0.000 0.300 99 A C -1.065 176.526 177.584 0.011 0.000 1.040 99 A CA -0.570 51.462 52.037 -0.007 0.000 0.697 99 A CB 2.164 21.156 19.000 -0.013 0.000 1.265 99 A HN 0.460 nan 8.150 nan 0.000 0.407 100 T N 1.429 115.994 114.554 0.019 0.000 2.824 100 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 100 T C -0.780 173.934 174.700 0.023 0.000 0.993 100 T CA -0.351 61.770 62.100 0.035 0.000 0.967 100 T CB 1.423 70.320 68.868 0.049 0.000 0.960 100 T HN 0.626 nan 8.240 nan 0.000 0.441 101 V N 3.676 123.598 119.914 0.013 0.000 2.735 101 V HA 0.622 4.742 4.120 -0.000 0.000 0.310 101 V C -0.451 175.623 176.094 -0.033 0.000 1.061 101 V CA -0.937 61.359 62.300 -0.007 0.000 0.913 101 V CB 2.213 34.025 31.823 -0.019 0.000 1.005 101 V HN 0.758 nan 8.190 nan 0.000 0.428 102 K N 1.400 121.780 120.400 -0.034 0.000 2.443 102 K HA 0.889 5.209 4.320 -0.000 0.000 0.251 102 K C -0.790 175.765 176.600 -0.075 0.000 0.972 102 K CA -0.696 55.539 56.287 -0.087 0.000 0.833 102 K CB 2.503 35.025 32.500 0.037 0.000 1.317 102 K HN 0.766 nan 8.250 nan 0.000 0.441 103 T N 0.030 114.500 114.554 -0.139 0.000 2.648 103 T HA 0.258 4.608 4.350 -0.000 0.000 0.300 103 T C -2.053 172.605 174.700 -0.070 0.000 1.751 103 T CA -0.838 61.223 62.100 -0.064 0.000 0.959 103 T CB 1.079 69.909 68.868 -0.062 0.000 1.888 103 T HN 0.495 nan 8.240 nan 0.000 0.480 104 K N 1.193 121.586 120.400 -0.012 0.000 2.559 104 K HA 0.779 5.099 4.320 -0.000 0.000 0.249 104 K C -0.705 175.888 176.600 -0.012 0.000 0.958 104 K CA -0.698 55.598 56.287 0.015 0.000 0.901 104 K CB 1.604 34.143 32.500 0.065 0.000 1.124 104 K HN 0.765 nan 8.250 nan 0.000 0.437 105 A N 2.135 124.932 122.820 -0.037 0.000 2.593 105 A HA 0.429 4.749 4.320 -0.000 0.000 0.304 105 A C -0.669 176.878 177.584 -0.062 0.000 1.233 105 A CA -0.651 51.357 52.037 -0.048 0.000 0.661 105 A CB 0.719 19.681 19.000 -0.063 0.000 1.338 105 A HN 0.561 nan 8.150 nan 0.000 0.495 106 E N 0.033 120.180 120.200 -0.087 0.000 2.474 106 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 106 E C 0.161 176.667 176.600 -0.156 0.000 1.039 106 E CA 0.910 57.248 56.400 -0.104 0.000 0.881 106 E CB 0.587 30.227 29.700 -0.100 0.000 0.970 106 E HN 0.722 nan 8.360 nan 0.000 0.486 107 T N -2.993 111.452 114.554 -0.182 0.000 2.883 107 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 107 T C 0.509 175.122 174.700 -0.144 0.000 1.117 107 T CA -0.794 61.183 62.100 -0.205 0.000 1.006 107 T CB 1.596 70.245 68.868 -0.366 0.000 1.191 107 T HN 0.001 nan 8.240 nan 0.000 0.508 108 G N -0.469 108.257 108.800 -0.124 0.000 2.599 108 G HA2 0.483 4.443 3.960 -0.000 0.000 0.264 108 G HA3 0.483 4.443 3.960 -0.000 0.000 0.264 108 G C 0.551 175.394 174.900 -0.095 0.000 1.200 108 G CA -0.324 44.707 45.100 -0.115 0.000 0.896 108 G HN 1.527 nan 8.290 nan 0.000 0.536 109 V N -1.795 118.059 119.914 -0.100 0.000 2.982 109 V HA 0.302 4.422 4.120 -0.000 0.000 0.368 109 V C 1.145 177.200 176.094 -0.064 0.000 1.350 109 V CA -0.138 62.116 62.300 -0.075 0.000 1.251 109 V CB -0.088 31.685 31.823 -0.083 0.000 1.284 109 V HN 0.560 nan 8.190 nan 0.000 0.533 110 E N 0.680 120.836 120.200 -0.074 0.000 2.085 110 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 110 E C 2.009 178.577 176.600 -0.054 0.000 0.994 110 E CA 1.858 58.214 56.400 -0.073 0.000 0.801 110 E CB -0.292 29.342 29.700 -0.109 0.000 0.743 110 E HN 0.427 nan 8.360 nan 0.000 0.453 111 M N 0.415 119.987 119.600 -0.047 0.000 2.108 111 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 111 M C 1.956 178.240 176.300 -0.026 0.000 1.066 111 M CA 1.537 56.817 55.300 -0.034 0.000 1.107 111 M CB -0.929 31.656 32.600 -0.025 0.000 1.356 111 M HN 0.010 nan 8.290 nan 0.000 0.406 112 E N 0.498 120.683 120.200 -0.025 0.000 2.118 112 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 112 E C 2.113 178.702 176.600 -0.018 0.000 0.992 112 E CA 1.747 58.135 56.400 -0.020 0.000 0.804 112 E CB -0.444 29.244 29.700 -0.021 0.000 0.741 112 E HN 0.537 nan 8.360 nan 0.000 0.458 113 A N 0.268 123.077 122.820 -0.019 0.000 1.897 113 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 113 A C 2.058 179.633 177.584 -0.014 0.000 1.181 113 A CA 1.184 53.214 52.037 -0.012 0.000 0.620 113 A CB -0.250 18.749 19.000 -0.002 0.000 0.821 113 A HN 0.108 nan 8.150 nan 0.000 0.443 114 M N -0.320 119.268 119.600 -0.019 0.000 2.099 114 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 114 M C 2.206 178.495 176.300 -0.019 0.000 1.067 114 M CA 2.016 57.304 55.300 -0.020 0.000 1.124 114 M CB -1.858 30.726 32.600 -0.027 0.000 1.353 114 M HN 0.425 nan 8.290 nan 0.000 0.410 115 T N 1.227 115.770 114.554 -0.019 0.000 2.746 115 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 115 T C 1.925 176.616 174.700 -0.014 0.000 1.039 115 T CA 1.591 63.681 62.100 -0.016 0.000 1.142 115 T CB -0.363 68.496 68.868 -0.015 0.000 0.866 115 T HN 0.477 nan 8.240 nan 0.000 0.444 116 A N 0.664 123.476 122.820 -0.014 0.000 1.908 116 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 116 A C 2.709 180.283 177.584 -0.018 0.000 1.181 116 A CA 1.721 53.750 52.037 -0.013 0.000 0.627 116 A CB -1.355 17.638 19.000 -0.012 0.000 0.818 116 A HN 0.639 nan 8.150 nan 0.000 0.445 117 C N -1.284 118.001 119.300 -0.025 0.000 2.446 117 C HA 0.127 4.587 4.460 -0.000 0.000 0.277 117 C C 3.340 178.313 174.990 -0.028 0.000 1.275 117 C CA 0.645 59.641 59.018 -0.037 0.000 1.727 117 C CB -1.332 26.377 27.740 -0.052 0.000 2.010 117 C HN 0.712 nan 8.230 nan 0.000 0.486 118 A N 0.435 123.243 122.820 -0.020 0.000 1.877 118 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 118 A C 2.265 179.845 177.584 -0.006 0.000 1.186 118 A CA 2.244 54.273 52.037 -0.013 0.000 0.620 118 A CB -0.801 18.192 19.000 -0.013 0.000 0.822 118 A HN 0.364 nan 8.150 nan 0.000 0.443 119 V N -0.147 119.764 119.914 -0.005 0.000 2.427 119 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 119 V C 3.007 179.108 176.094 0.010 0.000 1.051 119 V CA 1.746 64.048 62.300 0.004 0.000 1.048 119 V CB -1.216 30.608 31.823 0.002 0.000 0.666 119 V HN 0.616 nan 8.190 nan 0.000 0.456 120 A N 0.174 122.996 122.820 0.002 0.000 1.902 120 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 120 A C 2.433 180.027 177.584 0.017 0.000 1.181 120 A CA 2.035 54.075 52.037 0.005 0.000 0.623 120 A CB -0.714 18.280 19.000 -0.009 0.000 0.818 120 A HN 0.555 nan 8.150 nan 0.000 0.443 121 A N -0.289 122.539 122.820 0.013 0.000 1.902 121 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 121 A C 2.152 179.777 177.584 0.068 0.000 1.181 121 A CA 1.436 53.493 52.037 0.033 0.000 0.623 121 A CB -0.596 18.415 19.000 0.019 0.000 0.818 121 A HN 0.466 nan 8.150 nan 0.000 0.443 122 L N -0.669 120.585 121.223 0.052 0.000 2.083 122 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 122 L C 2.722 179.668 176.870 0.126 0.000 1.083 122 L CA 1.729 56.617 54.840 0.080 0.000 0.752 122 L CB -0.728 41.355 42.059 0.040 0.000 0.899 122 L HN 0.348 nan 8.230 nan 0.000 0.433 123 T N -0.907 113.693 114.554 0.077 0.000 2.821 123 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 123 T C 2.012 176.751 174.700 0.065 0.000 1.046 123 T CA 1.034 63.172 62.100 0.063 0.000 1.139 123 T CB -0.098 68.791 68.868 0.035 0.000 0.871 123 T HN 0.051 nan 8.240 nan 0.000 0.454 124 V N 0.717 120.675 119.914 0.072 0.000 2.332 124 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 124 V C 2.023 178.165 176.094 0.081 0.000 1.055 124 V CA 1.662 64.000 62.300 0.064 0.000 1.038 124 V CB -0.723 31.140 31.823 0.067 0.000 0.651 124 V HN 0.514 nan 8.190 nan 0.000 0.450 125 Y N 1.508 121.814 120.300 0.010 0.000 2.145 125 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 125 Y C 2.341 178.246 175.900 0.008 0.000 1.145 125 Y CA 2.219 60.326 58.100 0.011 0.000 1.148 125 Y CB -0.444 38.023 38.460 0.012 0.000 0.981 125 Y HN 0.435 nan 8.280 nan 0.000 0.507 126 D N -0.669 119.750 120.400 0.032 0.000 2.144 126 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 126 D C 1.845 178.088 176.300 -0.095 0.000 0.984 126 D CA 1.614 55.585 54.000 -0.048 0.000 0.834 126 D CB -0.077 40.748 40.800 0.042 0.000 0.955 126 D HN 0.265 nan 8.370 nan 0.000 0.465 127 M N -0.435 119.132 119.600 -0.056 0.000 2.557 127 M HA 0.076 4.556 4.480 -0.000 0.000 0.259 127 M C 1.286 177.541 176.300 -0.075 0.000 1.086 127 M CA 0.769 56.039 55.300 -0.049 0.000 1.096 127 M CB -0.091 32.498 32.600 -0.019 0.000 1.424 127 M HN 0.205 nan 8.290 nan 0.000 0.488 128 L N -0.727 120.422 121.223 -0.124 0.000 3.039 128 L HA 0.063 4.403 4.340 -0.000 0.000 0.269 128 L C 1.952 178.698 176.870 -0.206 0.000 1.169 128 L CA -0.072 54.693 54.840 -0.126 0.000 0.986 128 L CB 0.019 42.034 42.059 -0.074 0.000 1.377 128 L HN 0.233 nan 8.230 nan 0.000 0.575 129 K N 1.190 121.361 120.400 -0.382 0.000 2.211 129 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 129 K C 1.833 178.300 176.600 -0.222 0.000 1.047 129 K CA 1.406 57.409 56.287 -0.473 0.000 0.935 129 K CB -0.318 31.684 32.500 -0.829 0.000 0.728 129 K HN 0.176 nan 8.250 nan 0.000 0.452 130 A N 1.377 124.104 122.820 -0.156 0.000 2.070 130 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 130 A C 2.363 179.907 177.584 -0.066 0.000 1.159 130 A CA 1.545 53.529 52.037 -0.089 0.000 0.656 130 A CB -0.541 18.419 19.000 -0.067 0.000 0.800 130 A HN 0.529 nan 8.150 nan 0.000 0.453 131 A N -1.542 121.235 122.820 -0.072 0.000 1.911 131 A HA 0.392 4.712 4.320 -0.000 0.000 0.212 131 A C 0.973 178.535 177.584 -0.037 0.000 1.189 131 A CA 1.143 53.153 52.037 -0.045 0.000 0.639 131 A CB 0.085 19.062 19.000 -0.039 0.000 0.839 131 A HN 0.407 nan 8.150 nan 0.000 0.449 132 S N -1.000 114.669 115.700 -0.052 0.000 2.689 132 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 132 S C -0.158 174.428 174.600 -0.024 0.000 1.176 132 S CA -0.672 57.516 58.200 -0.020 0.000 1.014 132 S CB 1.720 64.923 63.200 0.005 0.000 1.071 132 S HN 0.391 nan 8.310 nan 0.000 0.478 133 K N 1.493 121.901 120.400 0.013 0.000 2.288 133 K HA 0.040 4.360 4.320 -0.000 0.000 0.201 133 K C 1.754 178.479 176.600 0.210 0.000 1.048 133 K CA 0.740 57.075 56.287 0.080 0.000 0.956 133 K CB 0.027 32.572 32.500 0.075 0.000 0.746 133 K HN 0.657 nan 8.250 nan 0.000 0.461 134 G N 1.196 110.078 108.800 0.136 0.000 3.026 134 G HA2 0.050 4.010 3.960 -0.000 0.000 0.208 134 G HA3 0.050 4.010 3.960 -0.000 0.000 0.208 134 G C 0.301 175.292 174.900 0.152 0.000 1.169 134 G CA -0.292 44.885 45.100 0.129 0.000 0.788 134 G HN 0.042 nan 8.290 nan 0.000 0.533 135 L N 0.811 122.179 121.223 0.242 0.000 2.514 135 L HA 0.188 4.528 4.340 -0.000 0.000 0.280 135 L C -0.030 176.946 176.870 0.176 0.000 1.223 135 L CA -0.059 54.919 54.840 0.231 0.000 0.864 135 L CB 1.007 43.253 42.059 0.310 0.000 1.118 135 L HN -0.159 nan 8.230 nan 0.000 0.494 136 V N 4.160 124.136 119.914 0.103 0.000 2.680 136 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 136 V C 0.069 176.193 176.094 0.050 0.000 1.052 136 V CA -0.508 61.815 62.300 0.039 0.000 0.908 136 V CB 2.160 34.001 31.823 0.029 0.000 1.001 136 V HN 0.472 nan 8.190 nan 0.000 0.431 137 I N 3.711 124.288 120.570 0.012 0.000 2.282 137 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 137 I C 1.593 177.743 176.117 0.054 0.000 1.090 137 I CA 0.044 61.368 61.300 0.041 0.000 1.231 137 I CB 1.395 39.395 38.000 0.000 0.000 1.434 137 I HN 0.888 nan 8.210 nan 0.000 0.487 138 S N 5.302 121.059 115.700 0.096 0.000 2.348 138 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 138 S C 0.618 175.278 174.600 0.100 0.000 1.033 138 S CA 0.607 58.856 58.200 0.082 0.000 1.010 138 S CB -0.127 63.113 63.200 0.067 0.000 0.891 138 S HN 0.720 nan 8.310 nan 0.000 0.442 139 Q N -0.586 119.324 119.800 0.183 0.000 2.462 139 Q HA 0.743 5.083 4.340 -0.000 0.000 0.285 139 Q C -2.053 174.043 176.000 0.161 0.000 1.035 139 Q CA -1.012 54.895 55.803 0.174 0.000 0.799 139 Q CB 2.563 31.426 28.738 0.208 0.000 1.452 139 Q HN 0.105 nan 8.270 nan 0.000 0.404 140 V N 1.439 121.413 119.914 0.099 0.000 2.567 140 V HA 0.617 4.737 4.120 -0.000 0.000 0.298 140 V C -0.780 175.349 176.094 0.059 0.000 1.047 140 V CA -0.668 61.662 62.300 0.051 0.000 0.880 140 V CB 1.471 33.306 31.823 0.019 0.000 1.009 140 V HN 0.809 nan 8.190 nan 0.000 0.429 141 R N 3.663 124.205 120.500 0.069 0.000 2.707 141 R HA 0.784 5.124 4.340 -0.000 0.000 0.272 141 R C -1.821 174.536 176.300 0.095 0.000 1.011 141 R CA -0.974 55.179 56.100 0.088 0.000 0.893 141 R CB 2.198 32.582 30.300 0.139 0.000 1.233 141 R HN 0.476 nan 8.270 nan 0.000 0.464 142 L N 1.906 123.189 121.223 0.101 0.000 2.395 142 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 142 L C 0.175 177.258 176.870 0.355 0.000 1.133 142 L CA -0.042 54.883 54.840 0.141 0.000 0.812 142 L CB 0.997 43.039 42.059 -0.028 0.000 1.125 142 L HN 0.827 nan 8.230 nan 0.000 0.452 143 L N 2.972 124.405 121.223 0.350 0.000 2.653 143 L HA 0.298 4.638 4.340 -0.000 0.000 0.230 143 L C 0.036 177.153 176.870 0.412 0.000 1.055 143 L CA -0.210 54.829 54.840 0.333 0.000 0.880 143 L CB 0.162 42.332 42.059 0.185 0.000 1.195 143 L HN 0.612 nan 8.230 nan 0.000 0.492 144 H N 0.961 120.218 119.070 0.312 0.000 3.064 144 H HA 0.435 4.991 4.556 -0.000 0.000 0.352 144 H C -1.815 173.660 175.328 0.245 0.000 1.260 144 H CA -0.623 55.594 56.048 0.282 0.000 1.160 144 H CB 2.570 32.410 29.762 0.130 0.000 1.879 144 H HN 0.008 nan 8.280 nan 0.000 0.544 145 K N 2.264 122.315 120.400 -0.582 0.000 2.578 145 K HA 0.775 5.095 4.320 -0.000 0.000 0.269 145 K C -2.210 174.102 176.600 -0.481 0.000 0.941 145 K CA -0.427 55.625 56.287 -0.393 0.000 0.847 145 K CB 1.732 34.152 32.500 -0.134 0.000 1.397 145 K HN 0.667 nan 8.250 nan 0.000 0.422 146 A N 0.933 123.607 122.820 -0.244 0.000 2.594 146 A HA 0.986 5.306 4.320 -0.000 0.000 0.291 146 A C -0.131 177.424 177.584 -0.047 0.000 1.105 146 A CA -0.456 51.540 52.037 -0.068 0.000 0.694 146 A CB 1.097 20.169 19.000 0.119 0.000 1.291 146 A HN 2.012 nan 8.150 nan 0.000 0.410 147 G N -1.148 107.665 108.800 0.021 0.000 2.570 147 G HA2 0.633 4.593 3.960 -0.000 0.000 0.686 147 G HA3 0.633 4.593 3.960 -0.000 0.000 0.686 147 G C 0.947 175.841 174.900 -0.010 0.000 1.257 147 G CA 0.631 45.735 45.100 0.007 0.000 0.846 147 G HN 3.101 nan 8.290 nan 0.000 0.627 148 G N -0.114 108.683 108.800 -0.005 0.000 2.741 148 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.222 148 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.222 148 G C 0.916 175.817 174.900 0.002 0.000 1.364 148 G CA 0.705 45.796 45.100 -0.015 0.000 0.866 148 G HN 1.414 nan 8.290 nan 0.000 0.555 149 K N -0.040 120.357 120.400 -0.005 0.000 2.211 149 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 149 K C 1.938 178.545 176.600 0.011 0.000 1.050 149 K CA 1.666 57.955 56.287 0.004 0.000 0.945 149 K CB -0.078 32.421 32.500 -0.001 0.000 0.732 149 K HN 1.005 nan 8.250 nan 0.000 0.451 150 S N 0.056 115.760 115.700 0.008 0.000 2.422 150 S HA 0.292 4.762 4.470 -0.000 0.000 0.226 150 S C 0.198 174.815 174.600 0.028 0.000 1.242 150 S CA -0.788 57.422 58.200 0.016 0.000 1.231 150 S CB 0.777 63.978 63.200 0.003 0.000 1.067 150 S HN 0.201 nan 8.310 nan 0.000 0.462 151 G N 0.761 109.583 108.800 0.037 0.000 2.563 151 G HA2 0.534 4.494 3.960 -0.000 0.000 0.283 151 G HA3 0.534 4.494 3.960 -0.000 0.000 0.283 151 G C 0.049 174.990 174.900 0.069 0.000 1.309 151 G CA -0.562 44.562 45.100 0.039 0.000 1.022 151 G HN 0.481 nan 8.290 nan 0.000 0.501 152 E N -2.511 117.719 120.200 0.050 0.000 3.169 152 E HA -0.160 4.190 4.350 -0.000 0.000 0.305 152 E C -0.575 176.088 176.600 0.105 0.000 0.912 152 E CA 0.613 57.060 56.400 0.079 0.000 1.029 152 E CB -1.718 28.039 29.700 0.096 0.000 1.514 152 E HN 0.538 nan 8.360 nan 0.000 0.412 153 W N 1.570 122.815 121.300 -0.092 0.000 2.376 153 W HA 0.460 5.120 4.660 -0.000 0.000 0.322 153 W C 0.267 176.789 176.519 0.005 0.000 1.160 153 W CA -0.139 57.185 57.345 -0.036 0.000 1.218 153 W CB 0.710 30.133 29.460 -0.062 0.000 1.205 153 W HN -0.068 nan 8.180 nan 0.000 0.559 154 R N 4.622 124.522 120.500 -1.000 0.000 2.626 154 R HA 0.305 4.645 4.340 -0.000 0.000 0.274 154 R C -0.508 175.056 176.300 -1.226 0.000 1.031 154 R CA -1.217 54.434 56.100 -0.750 0.000 0.898 154 R CB 2.474 32.648 30.300 -0.211 0.000 1.222 154 R HN 0.623 nan 8.270 nan 0.000 0.455 155 R N 0.000 119.985 120.500 -0.859 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.821 56.100 -0.465 0.000 0.921 155 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535