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 2dyj_1_B DATA FIRST_RESID 3 DATA SEQUENCE YGKAHLEAQL KRALAEEIQA LEDPRLFLLT VEAVRLSKDG SVLSVYVEAF DATA SEQUENCE REEEGALRAL SRAERRLVAA LARRVRMRRL PRLEFLPWRA 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.919 175.900 0.032 0.000 1.272 3 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 3 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 4 G N 1.312 110.311 108.800 0.332 0.000 2.690 4 G HA2 -0.142 3.833 3.960 0.024 0.000 0.686 4 G HA3 -0.142 3.833 3.960 0.024 0.000 0.686 4 G C 0.039 175.020 174.900 0.135 0.000 1.277 4 G CA -0.161 45.075 45.100 0.226 0.000 0.799 4 G HN 1.174 nan 8.290 nan 0.000 0.613 5 K N 0.635 121.098 120.400 0.105 0.000 1.991 5 K HA -0.004 4.330 4.320 0.024 0.000 0.212 5 K C 3.024 179.661 176.600 0.061 0.000 1.049 5 K CA 2.471 58.803 56.287 0.075 0.000 0.932 5 K CB -0.404 32.134 32.500 0.063 0.000 0.717 5 K HN 1.163 nan 8.250 nan 0.000 0.441 6 A N 0.571 123.425 122.820 0.057 0.000 1.892 6 A HA -0.270 4.064 4.320 0.024 0.000 0.218 6 A C 2.013 179.618 177.584 0.036 0.000 1.188 6 A CA 2.234 54.297 52.037 0.042 0.000 0.631 6 A CB -1.079 17.942 19.000 0.035 0.000 0.822 6 A HN 0.682 nan 8.150 nan 0.000 0.447 7 H N -0.949 118.092 119.070 -0.048 0.000 2.389 7 H HA -0.052 4.513 4.556 0.016 0.000 0.299 7 H C 1.739 177.050 175.328 -0.029 0.000 1.081 7 H CA 1.675 57.685 56.048 -0.063 0.000 1.345 7 H CB -0.163 29.524 29.762 -0.125 0.000 1.393 7 H HN 0.338 nan 8.280 nan 0.000 0.520 8 L N 0.807 122.012 121.223 -0.031 0.000 2.109 8 L HA -0.045 4.309 4.340 0.024 0.000 0.207 8 L C 1.821 178.643 176.870 -0.080 0.000 1.086 8 L CA 1.752 56.554 54.840 -0.062 0.000 0.760 8 L CB -0.568 41.511 42.059 0.033 0.000 0.910 8 L HN 0.359 nan 8.230 nan 0.000 0.437 9 E N -0.292 119.884 120.200 -0.039 0.000 2.204 9 E HA -0.160 4.204 4.350 0.024 0.000 0.195 9 E C 2.140 178.712 176.600 -0.046 0.000 0.990 9 E CA 0.947 57.335 56.400 -0.020 0.000 0.821 9 E CB -0.245 29.466 29.700 0.019 0.000 0.750 9 E HN 0.664 nan 8.360 nan 0.000 0.477 10 A N 1.238 124.001 122.820 -0.094 0.000 1.897 10 A HA -0.210 4.124 4.320 0.024 0.000 0.215 10 A C 2.053 179.558 177.584 -0.131 0.000 1.181 10 A CA 1.085 53.057 52.037 -0.108 0.000 0.620 10 A CB -0.266 18.652 19.000 -0.136 0.000 0.821 10 A HN 0.149 nan 8.150 nan 0.000 0.443 11 Q N -0.298 119.383 119.800 -0.198 0.000 2.079 11 Q HA -0.084 4.270 4.340 0.024 0.000 0.200 11 Q C 2.078 178.030 176.000 -0.080 0.000 0.974 11 Q CA 1.386 57.097 55.803 -0.154 0.000 0.840 11 Q CB -0.352 28.279 28.738 -0.177 0.000 0.898 11 Q HN 0.662 nan 8.270 nan 0.000 0.430 12 L N 0.777 121.962 121.223 -0.064 0.000 2.027 12 L HA -0.180 4.174 4.340 0.024 0.000 0.206 12 L C 2.651 179.509 176.870 -0.020 0.000 1.074 12 L CA 1.044 55.864 54.840 -0.033 0.000 0.745 12 L CB -0.511 41.532 42.059 -0.026 0.000 0.898 12 L HN 0.162 nan 8.230 nan 0.000 0.433 13 K N 0.167 120.555 120.400 -0.019 0.000 2.032 13 K HA -0.201 4.134 4.320 0.024 0.000 0.209 13 K C 2.401 178.995 176.600 -0.010 0.000 1.048 13 K CA 1.397 57.682 56.287 -0.004 0.000 0.927 13 K CB -0.012 32.487 32.500 -0.002 0.000 0.712 13 K HN 0.135 nan 8.250 nan 0.000 0.441 14 R N 0.084 120.568 120.500 -0.027 0.000 2.073 14 R HA -0.086 4.269 4.340 0.024 0.000 0.234 14 R C 2.284 178.574 176.300 -0.016 0.000 1.134 14 R CA 1.371 57.456 56.100 -0.026 0.000 0.952 14 R CB -0.789 29.489 30.300 -0.037 0.000 0.850 14 R HN 0.310 nan 8.270 nan 0.000 0.433 15 A N 0.966 123.777 122.820 -0.015 0.000 1.877 15 A HA -0.156 4.178 4.320 0.024 0.000 0.216 15 A C 2.171 179.760 177.584 0.007 0.000 1.186 15 A CA 1.143 53.177 52.037 -0.006 0.000 0.620 15 A CB -0.598 18.397 19.000 -0.008 0.000 0.822 15 A HN 0.217 nan 8.150 nan 0.000 0.443 16 L N -0.303 120.929 121.223 0.015 0.000 2.083 16 L HA -0.033 4.322 4.340 0.024 0.000 0.209 16 L C 2.697 179.592 176.870 0.040 0.000 1.083 16 L CA 1.960 56.823 54.840 0.039 0.000 0.752 16 L CB -0.863 41.228 42.059 0.053 0.000 0.899 16 L HN 0.369 nan 8.230 nan 0.000 0.433 17 A N -0.867 121.967 122.820 0.024 0.000 1.902 17 A HA -0.220 4.114 4.320 0.024 0.000 0.217 17 A C 2.168 179.756 177.584 0.007 0.000 1.181 17 A CA 1.785 53.830 52.037 0.013 0.000 0.623 17 A CB -0.560 18.437 19.000 -0.005 0.000 0.818 17 A HN 0.579 nan 8.150 nan 0.000 0.443 18 E N -0.452 119.750 120.200 0.004 0.000 2.077 18 E HA -0.170 4.194 4.350 0.024 0.000 0.193 18 E C 1.913 178.519 176.600 0.010 0.000 0.989 18 E CA 1.105 57.507 56.400 0.003 0.000 0.800 18 E CB -0.131 29.569 29.700 -0.000 0.000 0.746 18 E HN 0.526 nan 8.360 nan 0.000 0.452 19 E N 0.578 120.788 120.200 0.016 0.000 2.150 19 E HA -0.112 4.252 4.350 0.024 0.000 0.193 19 E C 2.110 178.722 176.600 0.021 0.000 0.985 19 E CA 0.590 57.002 56.400 0.020 0.000 0.814 19 E CB -0.074 29.642 29.700 0.027 0.000 0.752 19 E HN 0.369 nan 8.360 nan 0.000 0.466 20 I N 0.961 121.545 120.570 0.023 0.000 2.286 20 I HA -0.269 3.915 4.170 0.024 0.000 0.245 20 I C 2.446 178.568 176.117 0.008 0.000 1.104 20 I CA 0.982 62.289 61.300 0.011 0.000 1.397 20 I CB -0.173 37.832 38.000 0.009 0.000 1.072 20 I HN 0.065 nan 8.210 nan 0.000 0.417 21 Q N 0.550 120.356 119.800 0.010 0.000 2.124 21 Q HA -0.173 4.182 4.340 0.024 0.000 0.202 21 Q C 2.327 178.341 176.000 0.023 0.000 0.977 21 Q CA 1.610 57.423 55.803 0.017 0.000 0.850 21 Q CB -0.265 28.478 28.738 0.009 0.000 0.901 21 Q HN 0.561 nan 8.270 nan 0.000 0.429 22 A N 0.531 123.361 122.820 0.017 0.000 2.172 22 A HA -0.086 4.248 4.320 0.024 0.000 0.216 22 A C 1.881 179.474 177.584 0.015 0.000 1.154 22 A CA 0.694 52.741 52.037 0.015 0.000 0.701 22 A CB -0.408 18.599 19.000 0.012 0.000 0.789 22 A HN 0.283 nan 8.150 nan 0.000 0.465 23 L N -1.048 120.183 121.223 0.014 0.000 2.217 23 L HA -0.071 4.283 4.340 0.024 0.000 0.211 23 L C 0.421 177.300 176.870 0.014 0.000 1.107 23 L CA 0.669 55.514 54.840 0.009 0.000 0.783 23 L CB -0.576 41.483 42.059 0.000 0.000 0.919 23 L HN 0.466 nan 8.230 nan 0.000 0.442 24 E N 0.450 120.665 120.200 0.026 0.000 2.360 24 E HA -0.250 4.114 4.350 0.024 0.000 0.238 24 E C -0.167 176.450 176.600 0.029 0.000 1.186 24 E CA 0.387 56.808 56.400 0.035 0.000 0.719 24 E CB -1.409 28.304 29.700 0.022 0.000 1.236 24 E HN 0.373 nan 8.360 nan 0.000 0.386 25 D N 0.227 120.646 120.400 0.032 0.000 2.316 25 D HA 0.130 4.784 4.640 0.024 0.000 0.245 25 D C -1.472 174.858 176.300 0.051 0.000 1.171 25 D CA -2.348 51.666 54.000 0.023 0.000 0.856 25 D CB 1.267 42.071 40.800 0.006 0.000 1.090 25 D HN -0.106 nan 8.370 nan 0.000 0.476 26 P HA -0.089 nan 4.420 nan 0.000 0.218 26 P C 0.978 178.333 177.300 0.091 0.000 1.146 26 P CA 0.940 64.067 63.100 0.044 0.000 0.813 26 P CB 0.258 31.954 31.700 -0.005 0.000 0.778 27 R N -0.889 119.645 120.500 0.058 0.000 2.280 27 R HA 0.081 4.435 4.340 0.024 0.000 0.207 27 R C 1.267 177.608 176.300 0.068 0.000 1.043 27 R CA 0.691 56.822 56.100 0.053 0.000 1.006 27 R CB -0.380 29.928 30.300 0.014 0.000 0.885 27 R HN 0.293 nan 8.270 nan 0.000 0.467 28 L N -0.177 121.096 121.223 0.084 0.000 2.910 28 L HA 0.245 4.599 4.340 0.024 0.000 0.252 28 L C -0.042 176.902 176.870 0.124 0.000 1.195 28 L CA -0.703 54.177 54.840 0.068 0.000 1.003 28 L CB 0.112 42.179 42.059 0.014 0.000 1.328 28 L HN -0.011 nan 8.230 nan 0.000 0.540 29 F N 2.074 122.043 119.950 0.033 0.000 2.578 29 F HA 0.141 4.682 4.527 0.024 0.000 0.376 29 F C 1.195 177.036 175.800 0.068 0.000 1.085 29 F CA -0.091 57.933 58.000 0.040 0.000 1.260 29 F CB 0.313 39.341 39.000 0.047 0.000 1.095 29 F HN 0.027 nan 8.300 nan 0.000 0.573 30 L N 4.370 125.188 121.223 -0.674 0.000 4.884 30 L HA -0.288 4.066 4.340 0.024 0.000 0.430 30 L C 0.107 176.860 176.870 -0.194 0.000 1.087 30 L CA 0.293 54.797 54.840 -0.560 0.000 1.033 30 L CB -1.827 39.809 42.059 -0.705 0.000 2.030 30 L HN 0.644 nan 8.230 nan 0.000 0.762 31 L N 1.263 122.434 121.223 -0.086 0.000 2.397 31 L HA 0.523 4.877 4.340 0.024 0.000 0.271 31 L C 0.780 177.622 176.870 -0.046 0.000 1.148 31 L CA 0.571 55.399 54.840 -0.019 0.000 0.825 31 L CB 1.286 43.349 42.059 0.005 0.000 1.117 31 L HN 0.193 nan 8.230 nan 0.000 0.456 32 T N 1.338 115.874 114.554 -0.031 0.000 2.906 32 T HA 0.532 4.896 4.350 0.024 0.000 0.295 32 T C -0.637 174.052 174.700 -0.019 0.000 1.061 32 T CA -0.814 61.257 62.100 -0.049 0.000 1.000 32 T CB 1.625 70.437 68.868 -0.094 0.000 1.103 32 T HN 0.305 nan 8.240 nan 0.000 0.486 33 V N 3.278 123.182 119.914 -0.015 0.000 2.368 33 V HA 0.272 4.406 4.120 0.024 0.000 0.266 33 V C 0.836 176.907 176.094 -0.037 0.000 1.045 33 V CA -0.339 61.976 62.300 0.024 0.000 0.899 33 V CB 0.798 32.646 31.823 0.042 0.000 1.006 33 V HN 0.941 nan 8.190 nan 0.000 0.470 34 E N 3.261 123.432 120.200 -0.049 0.000 2.190 34 E HA 0.332 4.696 4.350 0.024 0.000 0.191 34 E C 0.619 177.167 176.600 -0.087 0.000 0.978 34 E CA 0.825 57.074 56.400 -0.252 0.000 0.839 34 E CB 0.765 30.015 29.700 -0.749 0.000 0.787 34 E HN 0.773 nan 8.360 nan 0.000 0.473 35 A N 0.004 122.926 122.820 0.169 0.000 2.601 35 A HA 0.578 4.912 4.320 0.024 0.000 0.291 35 A C -1.224 176.566 177.584 0.343 0.000 1.075 35 A CA -0.385 51.803 52.037 0.253 0.000 0.671 35 A CB 1.424 20.635 19.000 0.350 0.000 1.277 35 A HN 0.055 nan 8.150 nan 0.000 0.417 36 V N -1.379 118.683 119.914 0.246 0.000 2.841 36 V HA 0.924 5.058 4.120 0.024 0.000 0.310 36 V C -0.670 175.528 176.094 0.174 0.000 1.090 36 V CA -0.776 61.623 62.300 0.165 0.000 0.930 36 V CB 1.816 33.668 31.823 0.048 0.000 1.014 36 V HN 1.226 nan 8.190 nan 0.000 0.425 37 R N 3.384 123.977 120.500 0.154 0.000 2.451 37 R HA 0.689 5.044 4.340 0.024 0.000 0.307 37 R C -1.931 174.398 176.300 0.048 0.000 0.965 37 R CA -0.742 55.440 56.100 0.135 0.000 0.865 37 R CB 1.863 32.303 30.300 0.234 0.000 1.174 37 R HN 0.869 nan 8.270 nan 0.000 0.455 38 L N 3.758 125.002 121.223 0.034 0.000 2.312 38 L HA 0.368 4.722 4.340 0.024 0.000 0.281 38 L C -0.045 176.835 176.870 0.017 0.000 1.070 38 L CA 0.211 55.057 54.840 0.011 0.000 0.805 38 L CB 1.701 43.766 42.059 0.011 0.000 1.174 38 L HN 0.819 nan 8.230 nan 0.000 0.434 39 S N 3.440 119.142 115.700 0.004 0.000 2.608 39 S HA 0.200 4.684 4.470 0.024 0.000 0.261 39 S C 1.033 175.640 174.600 0.012 0.000 1.314 39 S CA -0.281 57.924 58.200 0.008 0.000 0.992 39 S CB 0.491 63.690 63.200 -0.002 0.000 0.935 39 S HN 0.691 nan 8.310 nan 0.000 0.564 40 K N 0.778 121.187 120.400 0.014 0.000 2.074 40 K HA -0.160 4.174 4.320 0.024 0.000 0.209 40 K C 1.157 177.765 176.600 0.013 0.000 1.048 40 K CA 1.893 58.189 56.287 0.015 0.000 0.926 40 K CB -0.475 32.033 32.500 0.013 0.000 0.713 40 K HN 0.866 nan 8.250 nan 0.000 0.444 41 D N -1.016 119.388 120.400 0.008 0.000 2.339 41 D HA 0.055 4.709 4.640 0.024 0.000 0.217 41 D C 0.932 177.234 176.300 0.004 0.000 1.050 41 D CA 0.495 54.499 54.000 0.006 0.000 0.856 41 D CB 0.183 40.985 40.800 0.003 0.000 0.922 41 D HN 0.251 nan 8.370 nan 0.000 0.518 42 G N 0.491 109.294 108.800 0.004 0.000 2.179 42 G HA2 -0.352 3.622 3.960 0.024 0.000 0.257 42 G HA3 -0.352 3.622 3.960 0.024 0.000 0.257 42 G C 1.032 175.927 174.900 -0.008 0.000 1.010 42 G CA 0.898 45.998 45.100 0.001 0.000 0.736 42 G HN 0.686 nan 8.290 nan 0.000 0.513 43 S N -2.116 113.577 115.700 -0.012 0.000 2.524 43 S HA 0.533 5.018 4.470 0.024 0.000 0.216 43 S C 0.572 175.153 174.600 -0.032 0.000 0.987 43 S CA 0.649 58.838 58.200 -0.018 0.000 0.909 43 S CB 0.933 64.125 63.200 -0.014 0.000 0.781 43 S HN 0.911 nan 8.310 nan 0.000 0.521 44 V N 2.132 122.024 119.914 -0.037 0.000 2.577 44 V HA 0.563 4.698 4.120 0.024 0.000 0.303 44 V C -1.234 174.816 176.094 -0.073 0.000 1.042 44 V CA -0.797 61.467 62.300 -0.061 0.000 0.872 44 V CB 1.716 33.506 31.823 -0.055 0.000 0.998 44 V HN 0.399 nan 8.190 nan 0.000 0.423 45 L N 4.616 125.771 121.223 -0.114 0.000 2.295 45 L HA 0.610 4.965 4.340 0.024 0.000 0.281 45 L C 0.226 176.964 176.870 -0.219 0.000 1.018 45 L CA 0.456 55.219 54.840 -0.129 0.000 0.841 45 L CB 1.548 43.535 42.059 -0.120 0.000 1.218 45 L HN 0.637 nan 8.230 nan 0.000 0.424 46 S N 3.802 119.380 115.700 -0.204 0.000 2.499 46 S HA 0.520 5.004 4.470 0.024 0.000 0.275 46 S C -0.321 173.995 174.600 -0.473 0.000 1.257 46 S CA -0.488 57.493 58.200 -0.365 0.000 1.050 46 S CB 1.001 64.017 63.200 -0.307 0.000 0.937 46 S HN 0.410 nan 8.310 nan 0.000 0.490 47 V N 4.988 124.571 119.914 -0.552 0.000 2.350 47 V HA 0.292 4.426 4.120 0.024 0.000 0.285 47 V C -1.215 174.709 176.094 -0.282 0.000 1.014 47 V CA -0.753 61.354 62.300 -0.323 0.000 0.831 47 V CB 0.312 32.012 31.823 -0.205 0.000 1.000 47 V HN 0.773 nan 8.190 nan 0.000 0.433 48 Y N 4.423 124.819 120.300 0.160 0.000 2.383 48 Y HA 0.540 5.102 4.550 0.019 0.000 0.344 48 Y C 0.416 176.463 175.900 0.245 0.000 0.986 48 Y CA -0.690 57.555 58.100 0.242 0.000 1.175 48 Y CB 1.395 40.066 38.460 0.352 0.000 1.152 48 Y HN 0.547 nan 8.280 nan 0.000 0.511 49 V N 0.359 120.476 119.914 0.339 0.000 2.815 49 V HA 0.623 4.757 4.120 0.024 0.000 0.314 49 V C -0.592 175.647 176.094 0.241 0.000 1.064 49 V CA -1.178 61.261 62.300 0.231 0.000 0.952 49 V CB 2.145 34.067 31.823 0.165 0.000 1.020 49 V HN 0.749 nan 8.190 nan 0.000 0.439 50 E N 2.323 122.607 120.200 0.141 0.000 2.141 50 E HA 0.683 5.047 4.350 0.024 0.000 0.259 50 E C -0.245 176.415 176.600 0.099 0.000 0.883 50 E CA -0.639 55.843 56.400 0.138 0.000 0.744 50 E CB 1.260 30.979 29.700 0.031 0.000 1.150 50 E HN 1.212 nan 8.360 nan 0.000 0.420 51 A N 4.257 127.144 122.820 0.113 0.000 2.331 51 A HA 0.203 4.537 4.320 0.024 0.000 0.283 51 A C 0.214 177.879 177.584 0.134 0.000 1.142 51 A CA -0.530 51.564 52.037 0.095 0.000 0.812 51 A CB 0.233 19.271 19.000 0.063 0.000 1.074 51 A HN 0.859 nan 8.150 nan 0.000 0.497 52 F N 2.709 122.650 119.950 -0.014 0.000 2.098 52 F HA 0.106 4.647 4.527 0.023 0.000 0.294 52 F C 0.993 176.800 175.800 0.011 0.000 1.107 52 F CA 1.467 59.458 58.000 -0.016 0.000 1.234 52 F CB 0.002 38.972 39.000 -0.049 0.000 1.002 52 F HN 0.580 nan 8.300 nan 0.000 0.472 53 R N -0.172 120.171 120.500 -0.260 0.000 2.836 53 R HA 0.275 4.629 4.340 0.024 0.000 0.269 53 R C -0.720 175.515 176.300 -0.109 0.000 1.010 53 R CA -0.806 55.100 56.100 -0.324 0.000 0.930 53 R CB 1.540 31.602 30.300 -0.398 0.000 1.218 53 R HN 0.067 nan 8.270 nan 0.000 0.473 54 E N 1.192 121.336 120.200 -0.093 0.000 2.246 54 E HA -0.297 4.067 4.350 0.024 0.000 0.173 54 E C 0.354 176.943 176.600 -0.019 0.000 1.532 54 E CA 0.691 57.065 56.400 -0.043 0.000 0.672 54 E CB -0.630 29.052 29.700 -0.030 0.000 1.078 54 E HN 0.642 nan 8.360 nan 0.000 0.338 55 E N 0.950 121.142 120.200 -0.013 0.000 2.058 55 E HA -0.271 4.093 4.350 0.024 0.000 0.194 55 E C 1.317 177.923 176.600 0.010 0.000 0.997 55 E CA 1.862 58.268 56.400 0.010 0.000 0.801 55 E CB 0.181 29.895 29.700 0.024 0.000 0.746 55 E HN 0.420 nan 8.360 nan 0.000 0.450 56 E N -0.432 119.771 120.200 0.006 0.000 2.077 56 E HA -0.120 4.245 4.350 0.024 0.000 0.193 56 E C 1.967 178.565 176.600 -0.003 0.000 0.989 56 E CA 1.185 57.589 56.400 0.006 0.000 0.800 56 E CB -0.528 29.175 29.700 0.005 0.000 0.746 56 E HN 0.406 nan 8.360 nan 0.000 0.452 57 G N 0.586 109.381 108.800 -0.007 0.000 2.432 57 G HA2 -0.203 3.771 3.960 0.024 0.000 0.219 57 G HA3 -0.203 3.771 3.960 0.024 0.000 0.219 57 G C 1.636 176.523 174.900 -0.022 0.000 1.135 57 G CA 0.794 45.887 45.100 -0.012 0.000 0.767 57 G HN 0.381 nan 8.290 nan 0.000 0.550 58 A N 0.602 123.409 122.820 -0.022 0.000 1.898 58 A HA 0.170 4.504 4.320 0.024 0.000 0.216 58 A C 2.380 179.911 177.584 -0.088 0.000 1.181 58 A CA 0.978 52.990 52.037 -0.041 0.000 0.620 58 A CB -0.336 18.654 19.000 -0.018 0.000 0.819 58 A HN 0.338 nan 8.150 nan 0.000 0.442 59 L N -1.120 120.071 121.223 -0.054 0.000 2.141 59 L HA -0.155 4.199 4.340 0.024 0.000 0.209 59 L C 2.836 179.664 176.870 -0.069 0.000 1.094 59 L CA 1.166 55.971 54.840 -0.059 0.000 0.763 59 L CB -0.446 41.625 42.059 0.020 0.000 0.908 59 L HN 0.365 nan 8.230 nan 0.000 0.437 60 R N -0.113 120.361 120.500 -0.044 0.000 2.073 60 R HA -0.073 4.281 4.340 0.024 0.000 0.229 60 R C 2.466 178.730 176.300 -0.061 0.000 1.120 60 R CA 1.214 57.295 56.100 -0.032 0.000 0.967 60 R CB -0.384 29.906 30.300 -0.017 0.000 0.862 60 R HN 0.316 nan 8.270 nan 0.000 0.436 61 A N 1.168 123.939 122.820 -0.082 0.000 1.933 61 A HA -0.109 4.225 4.320 0.024 0.000 0.218 61 A C 2.142 179.624 177.584 -0.169 0.000 1.175 61 A CA 1.097 53.077 52.037 -0.094 0.000 0.628 61 A CB -0.453 18.501 19.000 -0.076 0.000 0.814 61 A HN 0.164 nan 8.150 nan 0.000 0.444 62 L N -0.899 120.136 121.223 -0.314 0.000 2.093 62 L HA -0.128 4.227 4.340 0.024 0.000 0.208 62 L C 2.891 179.506 176.870 -0.425 0.000 1.085 62 L CA 1.402 55.852 54.840 -0.650 0.000 0.755 62 L CB -0.367 40.849 42.059 -1.405 0.000 0.904 62 L HN 0.479 nan 8.230 nan 0.000 0.435 63 S N -0.048 115.555 115.700 -0.162 0.000 2.368 63 S HA -0.221 4.264 4.470 0.024 0.000 0.224 63 S C 2.201 176.831 174.600 0.050 0.000 1.029 63 S CA 1.252 59.502 58.200 0.083 0.000 0.988 63 S CB -0.162 63.091 63.200 0.088 0.000 0.838 63 S HN 0.339 nan 8.310 nan 0.000 0.462 64 R N 0.455 120.951 120.500 -0.006 0.000 2.120 64 R HA 0.007 4.361 4.340 0.024 0.000 0.234 64 R C 1.700 178.004 176.300 0.007 0.000 1.123 64 R CA 1.435 57.535 56.100 0.000 0.000 0.975 64 R CB -0.431 29.860 30.300 -0.015 0.000 0.866 64 R HN 0.416 nan 8.270 nan 0.000 0.446 65 A N 0.357 123.171 122.820 -0.010 0.000 2.345 65 A HA 0.045 4.379 4.320 0.024 0.000 0.225 65 A C 1.596 179.218 177.584 0.063 0.000 1.243 65 A CA -0.188 51.853 52.037 0.007 0.000 0.875 65 A CB -0.100 18.883 19.000 -0.029 0.000 0.929 65 A HN 0.456 nan 8.150 nan 0.000 0.502 66 E N 0.772 121.044 120.200 0.121 0.000 2.049 66 E HA -0.250 4.114 4.350 0.024 0.000 0.198 66 E C 1.728 178.395 176.600 0.112 0.000 1.007 66 E CA 1.166 57.687 56.400 0.202 0.000 0.809 66 E CB -0.089 29.743 29.700 0.221 0.000 0.749 66 E HN 0.402 nan 8.360 nan 0.000 0.450 67 R N 0.386 120.928 120.500 0.071 0.000 2.081 67 R HA -0.114 4.240 4.340 0.024 0.000 0.235 67 R C 2.486 178.810 176.300 0.040 0.000 1.131 67 R CA 1.287 57.414 56.100 0.045 0.000 0.960 67 R CB -0.989 29.331 30.300 0.032 0.000 0.856 67 R HN 0.277 nan 8.270 nan 0.000 0.436 68 R N 0.761 121.284 120.500 0.039 0.000 2.096 68 R HA -0.030 4.324 4.340 0.024 0.000 0.235 68 R C 2.280 178.603 176.300 0.039 0.000 1.127 68 R CA 1.091 57.210 56.100 0.032 0.000 0.968 68 R CB -0.182 30.132 30.300 0.025 0.000 0.861 68 R HN 0.157 nan 8.270 nan 0.000 0.440 69 L N -0.112 121.147 121.223 0.059 0.000 2.109 69 L HA -0.103 4.251 4.340 0.024 0.000 0.207 69 L C 2.464 179.369 176.870 0.059 0.000 1.086 69 L CA 0.632 55.515 54.840 0.072 0.000 0.760 69 L CB -0.311 41.825 42.059 0.128 0.000 0.910 69 L HN 0.105 nan 8.230 nan 0.000 0.437 70 V N -0.194 119.752 119.914 0.054 0.000 2.548 70 V HA -0.188 3.946 4.120 0.024 0.000 0.249 70 V C 2.575 178.682 176.094 0.020 0.000 1.055 70 V CA 1.595 63.912 62.300 0.029 0.000 1.065 70 V CB 0.071 31.903 31.823 0.015 0.000 0.681 70 V HN 0.416 nan 8.190 nan 0.000 0.462 71 A N 0.034 122.868 122.820 0.023 0.000 1.877 71 A HA -0.090 4.245 4.320 0.024 0.000 0.216 71 A C 2.443 180.036 177.584 0.016 0.000 1.186 71 A CA 2.140 54.187 52.037 0.017 0.000 0.620 71 A CB -1.074 17.936 19.000 0.017 0.000 0.822 71 A HN 0.745 nan 8.150 nan 0.000 0.443 72 A N -0.606 122.226 122.820 0.019 0.000 1.908 72 A HA -0.081 4.253 4.320 0.024 0.000 0.218 72 A C 2.137 179.729 177.584 0.015 0.000 1.181 72 A CA 1.833 53.880 52.037 0.017 0.000 0.627 72 A CB -0.665 18.347 19.000 0.020 0.000 0.818 72 A HN 0.675 nan 8.150 nan 0.000 0.445 73 L N -0.189 121.044 121.223 0.017 0.000 2.042 73 L HA -0.101 4.253 4.340 0.024 0.000 0.210 73 L C 2.674 179.548 176.870 0.007 0.000 1.076 73 L CA 2.245 57.092 54.840 0.012 0.000 0.749 73 L CB -0.836 41.230 42.059 0.012 0.000 0.893 73 L HN 0.353 nan 8.230 nan 0.000 0.432 74 A N -0.781 122.044 122.820 0.008 0.000 1.972 74 A HA -0.183 4.152 4.320 0.024 0.000 0.219 74 A C 2.367 179.955 177.584 0.007 0.000 1.169 74 A CA 1.532 53.572 52.037 0.006 0.000 0.635 74 A CB -0.517 18.487 19.000 0.006 0.000 0.810 74 A HN 0.507 nan 8.150 nan 0.000 0.446 75 R N -0.810 119.695 120.500 0.008 0.000 2.299 75 R HA 0.003 4.357 4.340 0.024 0.000 0.197 75 R C 1.791 178.095 176.300 0.007 0.000 0.971 75 R CA 1.076 57.181 56.100 0.008 0.000 1.030 75 R CB 0.015 30.319 30.300 0.008 0.000 0.932 75 R HN 0.756 nan 8.270 nan 0.000 0.477 76 R N -1.471 119.033 120.500 0.006 0.000 2.419 76 R HA 0.213 4.567 4.340 0.024 0.000 0.235 76 R C -0.208 176.094 176.300 0.004 0.000 0.899 76 R CA -0.020 56.083 56.100 0.005 0.000 1.048 76 R CB 0.825 31.127 30.300 0.004 0.000 1.182 76 R HN -0.146 nan 8.270 nan 0.000 0.544 77 V N 2.489 122.405 119.914 0.003 0.000 2.488 77 V HA 0.296 4.430 4.120 0.024 0.000 0.293 77 V C -0.904 175.194 176.094 0.006 0.000 1.027 77 V CA -0.999 61.303 62.300 0.003 0.000 0.862 77 V CB 1.652 33.472 31.823 -0.004 0.000 1.008 77 V HN 0.135 nan 8.190 nan 0.000 0.428 78 R N 5.275 125.782 120.500 0.011 0.000 2.404 78 R HA 0.408 4.762 4.340 0.024 0.000 0.315 78 R C -0.359 175.949 176.300 0.014 0.000 1.032 78 R CA 0.750 56.858 56.100 0.013 0.000 0.992 78 R CB 0.025 30.336 30.300 0.017 0.000 0.959 78 R HN 0.684 nan 8.270 nan 0.000 0.428 79 M N 3.500 123.106 119.600 0.010 0.000 2.762 79 M HA 0.364 4.858 4.480 0.024 0.000 0.306 79 M C 1.117 177.423 176.300 0.011 0.000 1.223 79 M CA -1.044 54.262 55.300 0.010 0.000 0.896 79 M CB 1.662 34.264 32.600 0.003 0.000 1.684 79 M HN 0.425 nan 8.290 nan 0.000 0.491 80 R N 1.071 121.578 120.500 0.012 0.000 2.092 80 R HA 0.031 4.385 4.340 0.024 0.000 0.231 80 R C 0.223 176.527 176.300 0.007 0.000 1.119 80 R CA 1.586 57.693 56.100 0.012 0.000 0.970 80 R CB 0.207 30.515 30.300 0.013 0.000 0.864 80 R HN 0.725 nan 8.270 nan 0.000 0.440 81 R N -1.984 118.518 120.500 0.004 0.000 2.733 81 R HA 0.255 4.609 4.340 0.024 0.000 0.272 81 R C -1.579 174.719 176.300 -0.002 0.000 1.029 81 R CA -0.983 55.118 56.100 0.001 0.000 0.888 81 R CB 0.139 30.439 30.300 -0.000 0.000 1.251 81 R HN 0.002 nan 8.270 nan 0.000 0.464 82 L N 3.366 124.587 121.223 -0.003 0.000 2.315 82 L HA 0.404 4.758 4.340 0.024 0.000 0.283 82 L C -2.086 174.776 176.870 -0.013 0.000 1.089 82 L CA -1.328 53.508 54.840 -0.006 0.000 0.833 82 L CB 0.637 42.695 42.059 -0.003 0.000 1.170 82 L HN 0.559 nan 8.230 nan 0.000 0.442 83 P HA 0.340 nan 4.420 nan 0.000 0.280 83 P C -1.127 176.146 177.300 -0.045 0.000 1.272 83 P CA -0.773 62.307 63.100 -0.034 0.000 0.819 83 P CB 1.001 32.675 31.700 -0.044 0.000 1.122 84 R N 0.594 121.060 120.500 -0.058 0.000 2.428 84 R HA 0.516 4.870 4.340 0.024 0.000 0.294 84 R C -0.133 176.087 176.300 -0.134 0.000 1.000 84 R CA -0.900 55.158 56.100 -0.070 0.000 0.960 84 R CB 0.361 30.628 30.300 -0.055 0.000 1.076 84 R HN 0.519 nan 8.270 nan 0.000 0.475 85 L N 1.759 122.870 121.223 -0.187 0.000 2.275 85 L HA 0.359 4.713 4.340 0.024 0.000 0.288 85 L C 0.623 177.182 176.870 -0.518 0.000 1.046 85 L CA -0.299 54.294 54.840 -0.410 0.000 0.805 85 L CB 0.952 42.694 42.059 -0.529 0.000 1.193 85 L HN 0.487 nan 8.230 nan 0.000 0.426 86 E N 3.731 123.605 120.200 -0.542 0.000 2.102 86 E HA 0.339 4.703 4.350 0.024 0.000 0.263 86 E C -1.411 174.870 176.600 -0.530 0.000 0.894 86 E CA -0.712 55.447 56.400 -0.403 0.000 0.746 86 E CB 0.824 30.380 29.700 -0.239 0.000 1.129 86 E HN 0.297 nan 8.360 nan 0.000 0.416 87 F N 4.759 124.653 119.950 -0.093 0.000 2.420 87 F HA 0.382 4.928 4.527 0.032 0.000 0.352 87 F C 0.066 175.816 175.800 -0.085 0.000 1.108 87 F CA -0.316 57.628 58.000 -0.094 0.000 1.162 87 F CB 0.661 39.636 39.000 -0.041 0.000 1.118 87 F HN 0.316 nan 8.300 nan 0.000 0.510 88 L N 4.408 125.656 121.223 0.041 0.000 2.409 88 L HA 0.523 4.878 4.340 0.024 0.000 0.262 88 L C -2.627 174.370 176.870 0.212 0.000 0.992 88 L CA -2.469 52.420 54.840 0.082 0.000 0.817 88 L CB 2.517 44.582 42.059 0.011 0.000 1.350 88 L HN 0.291 nan 8.230 nan 0.000 0.411 89 P HA -0.105 nan 4.420 nan 0.000 0.264 89 P C 0.336 177.827 177.300 0.319 0.000 1.193 89 P CA 0.024 63.257 63.100 0.222 0.000 0.763 89 P CB 0.464 32.244 31.700 0.133 0.000 0.810 90 W N 7.127 128.530 121.300 0.172 0.000 2.290 90 W HA -0.348 4.323 4.660 0.019 0.000 0.318 90 W C 1.468 178.020 176.519 0.055 0.000 1.248 90 W CA 1.664 59.099 57.345 0.149 0.000 1.263 90 W CB -0.280 29.234 29.460 0.091 0.000 1.147 90 W HN 0.379 nan 8.180 nan 0.000 0.494 91 R N 1.005 121.275 120.500 -0.384 0.000 2.276 91 R HA -0.020 4.335 4.340 0.024 0.000 0.243 91 R C 1.131 177.132 176.300 -0.498 0.000 1.161 91 R CA 1.185 56.933 56.100 -0.586 0.000 1.007 91 R CB -1.207 28.951 30.300 -0.236 0.000 0.867 91 R HN 0.063 nan 8.270 nan 0.000 0.472 92 A N 0.000 122.639 122.820 -0.301 0.000 2.254 92 A HA 0.000 4.334 4.320 0.024 0.000 0.244 92 A CA 0.000 51.915 52.037 -0.204 0.000 0.836 92 A CB 0.000 19.079 19.000 0.131 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486