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 2gze_1_A DATA FIRST_RESID 4 DATA SEQUENCE KHSISDYTEA EFLQLVTTIC NADTSSEEEL VKLVTHFEEM TEHPSGSDLI DATA SEQUENCE YAPKEGDDDS PSGIVNTVKQ WRAANGKSGF KQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.556 176.600 -0.074 0.000 0.988 4 K CA 0.000 56.145 56.287 -0.237 0.000 0.838 4 K CB 0.000 32.411 32.500 -0.147 0.000 1.064 5 H N -0.073 119.103 119.070 0.178 0.000 2.654 5 H HA 0.280 4.836 4.556 -0.000 0.000 0.264 5 H C -0.081 175.349 175.328 0.170 0.000 0.954 5 H CA 0.011 56.166 56.048 0.177 0.000 1.199 5 H CB 1.115 30.936 29.762 0.099 0.000 1.446 5 H HN 0.272 nan 8.280 nan 0.000 0.516 6 S N -0.519 115.340 115.700 0.265 0.000 2.607 6 S HA 0.251 4.721 4.470 -0.000 0.000 0.273 6 S C 0.999 175.729 174.600 0.217 0.000 1.148 6 S CA -0.670 57.636 58.200 0.177 0.000 0.833 6 S CB 2.226 65.495 63.200 0.115 0.000 1.130 6 S HN 0.047 nan 8.310 nan 0.000 0.470 7 I N 1.937 122.548 120.570 0.069 0.000 2.493 7 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 7 I C 2.129 178.318 176.117 0.120 0.000 1.160 7 I CA 1.352 62.660 61.300 0.013 0.000 1.445 7 I CB -0.009 37.782 38.000 -0.348 0.000 1.086 7 I HN 0.771 nan 8.210 nan 0.000 0.433 8 S N -0.801 114.940 115.700 0.068 0.000 2.555 8 S HA -0.107 4.362 4.470 -0.000 0.000 0.230 8 S C 1.333 176.012 174.600 0.132 0.000 0.978 8 S CA 0.713 58.962 58.200 0.082 0.000 0.934 8 S CB -0.308 62.911 63.200 0.032 0.000 0.766 8 S HN 0.414 nan 8.310 nan 0.000 0.533 9 D N 0.039 120.539 120.400 0.167 0.000 2.348 9 D HA 0.145 4.785 4.640 -0.000 0.000 0.211 9 D C -0.511 175.815 176.300 0.043 0.000 0.998 9 D CA 0.479 54.531 54.000 0.086 0.000 0.873 9 D CB 0.006 40.824 40.800 0.030 0.000 0.925 9 D HN 0.468 nan 8.370 nan 0.000 0.524 10 Y N 0.801 121.195 120.300 0.158 0.000 2.342 10 Y HA 0.200 4.750 4.550 -0.000 0.000 0.334 10 Y C 1.188 177.195 175.900 0.178 0.000 1.067 10 Y CA -0.970 57.243 58.100 0.188 0.000 1.128 10 Y CB 1.087 39.724 38.460 0.294 0.000 1.200 10 Y HN -0.262 nan 8.280 nan 0.000 0.464 11 T N -1.687 113.002 114.554 0.225 0.000 2.813 11 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 11 T C 1.174 175.822 174.700 -0.087 0.000 1.036 11 T CA -0.464 61.701 62.100 0.108 0.000 1.044 11 T CB 1.014 69.913 68.868 0.052 0.000 0.993 11 T HN 0.868 nan 8.240 nan 0.000 0.535 12 E N 0.927 120.904 120.200 -0.371 0.000 2.070 12 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 12 E C 2.332 178.740 176.600 -0.319 0.000 1.004 12 E CA 1.387 57.298 56.400 -0.814 0.000 0.805 12 E CB -0.615 28.755 29.700 -0.549 0.000 0.744 12 E HN 0.829 nan 8.360 nan 0.000 0.451 13 A N 0.802 123.544 122.820 -0.130 0.000 1.933 13 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 13 A C 1.921 179.511 177.584 0.011 0.000 1.175 13 A CA 1.761 53.770 52.037 -0.048 0.000 0.628 13 A CB -0.515 18.474 19.000 -0.019 0.000 0.814 13 A HN 0.346 nan 8.150 nan 0.000 0.444 14 E N -1.579 118.669 120.200 0.079 0.000 2.077 14 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 14 E C 1.731 178.520 176.600 0.316 0.000 0.989 14 E CA 1.175 57.702 56.400 0.211 0.000 0.800 14 E CB -0.245 29.616 29.700 0.267 0.000 0.746 14 E HN 0.666 nan 8.360 nan 0.000 0.452 15 F N 1.212 121.199 119.950 0.063 0.000 2.134 15 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 15 F C 2.071 177.832 175.800 -0.065 0.000 1.097 15 F CA 0.857 58.791 58.000 -0.110 0.000 1.264 15 F CB -0.196 38.675 39.000 -0.214 0.000 1.001 15 F HN 0.004 nan 8.300 nan 0.000 0.479 16 L N 0.565 121.748 121.223 -0.067 0.000 2.079 16 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 16 L C 2.382 179.178 176.870 -0.122 0.000 1.081 16 L CA 2.082 56.853 54.840 -0.115 0.000 0.752 16 L CB -1.136 40.887 42.059 -0.060 0.000 0.896 16 L HN 0.307 nan 8.230 nan 0.000 0.433 17 Q N -0.568 119.197 119.800 -0.058 0.000 2.061 17 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 17 Q C 2.118 178.081 176.000 -0.061 0.000 0.984 17 Q CA 2.397 58.180 55.803 -0.033 0.000 0.846 17 Q CB -0.706 28.046 28.738 0.023 0.000 0.902 17 Q HN 0.530 nan 8.270 nan 0.000 0.421 18 L N -0.517 120.660 121.223 -0.078 0.000 2.012 18 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 18 L C 2.139 178.883 176.870 -0.209 0.000 1.073 18 L CA 1.753 56.533 54.840 -0.100 0.000 0.748 18 L CB -0.843 41.148 42.059 -0.112 0.000 0.891 18 L HN 0.190 nan 8.230 nan 0.000 0.431 19 V N -0.641 119.056 119.914 -0.362 0.000 2.343 19 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 19 V C 2.479 178.421 176.094 -0.253 0.000 1.051 19 V CA 2.135 64.210 62.300 -0.374 0.000 1.036 19 V CB -1.068 30.510 31.823 -0.409 0.000 0.654 19 V HN 0.563 nan 8.190 nan 0.000 0.451 20 T N -0.459 113.986 114.554 -0.182 0.000 2.708 20 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 20 T C 1.984 176.619 174.700 -0.108 0.000 1.037 20 T CA 2.125 64.148 62.100 -0.128 0.000 1.146 20 T CB -0.421 68.393 68.868 -0.089 0.000 0.865 20 T HN 0.533 nan 8.240 nan 0.000 0.435 21 T N 2.198 116.698 114.554 -0.090 0.000 2.665 21 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 21 T C 1.957 176.616 174.700 -0.069 0.000 1.035 21 T CA 1.117 63.181 62.100 -0.060 0.000 1.151 21 T CB -0.459 68.388 68.868 -0.035 0.000 0.862 21 T HN 0.332 nan 8.240 nan 0.000 0.438 22 I N 0.667 121.171 120.570 -0.109 0.000 2.142 22 I HA -0.193 3.976 4.170 -0.000 0.000 0.240 22 I C 2.712 178.752 176.117 -0.130 0.000 1.078 22 I CA 0.972 62.202 61.300 -0.116 0.000 1.343 22 I CB -0.548 37.324 38.000 -0.213 0.000 1.046 22 I HN 0.321 nan 8.210 nan 0.000 0.405 23 C N 0.961 120.138 119.300 -0.204 0.000 2.411 23 C HA -0.143 4.317 4.460 -0.000 0.000 0.279 23 C C 2.274 177.203 174.990 -0.103 0.000 1.288 23 C CA 0.835 59.731 59.018 -0.204 0.000 1.764 23 C CB -1.450 26.161 27.740 -0.214 0.000 1.974 23 C HN 0.542 nan 8.230 nan 0.000 0.498 24 N N 0.404 119.059 118.700 -0.075 0.000 2.398 24 N HA 0.169 4.908 4.740 -0.000 0.000 0.188 24 N C 1.027 176.526 175.510 -0.019 0.000 1.122 24 N CA 0.902 53.926 53.050 -0.043 0.000 0.866 24 N CB -0.149 38.312 38.487 -0.043 0.000 0.970 24 N HN 0.460 nan 8.380 nan 0.000 0.462 25 A N 1.174 123.990 122.820 -0.007 0.000 2.704 25 A HA -0.225 4.095 4.320 -0.000 0.000 0.299 25 A C 0.211 177.795 177.584 -0.001 0.000 1.507 25 A CA 0.837 52.881 52.037 0.011 0.000 0.776 25 A CB -2.055 16.958 19.000 0.022 0.000 1.027 25 A HN 0.283 nan 8.150 nan 0.000 0.475 26 D N 0.983 121.377 120.400 -0.009 0.000 2.688 26 D HA 0.413 5.053 4.640 -0.000 0.000 0.228 26 D C 0.726 177.024 176.300 -0.004 0.000 1.116 26 D CA 1.147 55.141 54.000 -0.009 0.000 1.023 26 D CB -0.395 40.395 40.800 -0.015 0.000 1.100 26 D HN 0.796 nan 8.370 nan 0.000 0.487 27 T N -2.956 111.598 114.554 -0.001 0.000 2.865 27 T HA 0.392 4.741 4.350 -0.000 0.000 0.294 27 T C 0.909 175.608 174.700 -0.000 0.000 1.119 27 T CA -0.721 61.380 62.100 0.001 0.000 1.007 27 T CB 1.471 70.343 68.868 0.005 0.000 1.225 27 T HN -0.165 nan 8.240 nan 0.000 0.515 28 S N 0.594 116.294 115.700 0.000 0.000 2.524 28 S HA 0.343 4.812 4.470 -0.000 0.000 0.216 28 S C 0.695 175.294 174.600 -0.002 0.000 0.987 28 S CA 0.175 58.374 58.200 -0.001 0.000 0.909 28 S CB -0.233 62.967 63.200 -0.001 0.000 0.781 28 S HN 1.112 nan 8.310 nan 0.000 0.521 29 S N -0.408 115.292 115.700 -0.001 0.000 2.565 29 S HA 0.413 4.882 4.470 -0.000 0.000 0.269 29 S C 0.134 174.731 174.600 -0.004 0.000 1.153 29 S CA -0.794 57.404 58.200 -0.003 0.000 0.835 29 S CB 1.468 64.667 63.200 -0.002 0.000 1.122 29 S HN 0.086 nan 8.310 nan 0.000 0.462 30 E N 0.674 120.869 120.200 -0.009 0.000 2.118 30 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 30 E C 1.212 177.807 176.600 -0.010 0.000 0.992 30 E CA 1.841 58.233 56.400 -0.014 0.000 0.804 30 E CB -0.177 29.510 29.700 -0.022 0.000 0.741 30 E HN 0.737 nan 8.360 nan 0.000 0.458 31 E N 0.741 120.938 120.200 -0.005 0.000 2.097 31 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 31 E C 1.938 178.543 176.600 0.009 0.000 1.000 31 E CA 1.529 57.929 56.400 0.001 0.000 0.804 31 E CB -0.079 29.622 29.700 0.002 0.000 0.740 31 E HN 0.335 nan 8.360 nan 0.000 0.454 32 E N -0.193 120.012 120.200 0.008 0.000 2.077 32 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 32 E C 1.974 178.587 176.600 0.022 0.000 0.989 32 E CA 0.719 57.127 56.400 0.014 0.000 0.800 32 E CB -0.082 29.623 29.700 0.009 0.000 0.746 32 E HN 0.099 nan 8.360 nan 0.000 0.452 33 L N 0.495 121.728 121.223 0.016 0.000 2.017 33 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 33 L C 2.200 179.089 176.870 0.033 0.000 1.073 33 L CA 1.384 56.238 54.840 0.024 0.000 0.745 33 L CB -0.426 41.642 42.059 0.015 0.000 0.894 33 L HN -0.040 nan 8.230 nan 0.000 0.432 34 V N 0.070 119.994 119.914 0.016 0.000 2.332 34 V HA -0.336 3.783 4.120 -0.000 0.000 0.248 34 V C 2.646 178.772 176.094 0.054 0.000 1.055 34 V CA 2.125 64.437 62.300 0.020 0.000 1.038 34 V CB -0.812 31.012 31.823 0.001 0.000 0.651 34 V HN 0.567 nan 8.190 nan 0.000 0.450 35 K N -0.047 120.386 120.400 0.054 0.000 2.063 35 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 35 K C 2.110 178.782 176.600 0.121 0.000 1.048 35 K CA 1.624 57.956 56.287 0.074 0.000 0.928 35 K CB -0.198 32.331 32.500 0.047 0.000 0.713 35 K HN 0.416 nan 8.250 nan 0.000 0.442 36 L N 0.439 121.730 121.223 0.113 0.000 2.056 36 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 36 L C 2.391 179.386 176.870 0.208 0.000 1.078 36 L CA 0.649 55.587 54.840 0.163 0.000 0.749 36 L CB -0.291 41.829 42.059 0.102 0.000 0.901 36 L HN 0.042 nan 8.230 nan 0.000 0.433 37 V N -0.470 119.535 119.914 0.151 0.000 2.295 37 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 37 V C 2.573 178.807 176.094 0.234 0.000 1.049 37 V CA 2.374 64.776 62.300 0.170 0.000 1.024 37 V CB -0.773 31.134 31.823 0.140 0.000 0.648 37 V HN 0.467 nan 8.190 nan 0.000 0.447 38 T N -1.144 113.520 114.554 0.183 0.000 2.720 38 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 38 T C 1.841 176.671 174.700 0.217 0.000 1.037 38 T CA 1.982 64.185 62.100 0.172 0.000 1.144 38 T CB -0.481 68.465 68.868 0.130 0.000 0.864 38 T HN 0.654 nan 8.240 nan 0.000 0.444 39 H N -0.214 118.948 119.070 0.153 0.000 2.321 39 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 39 H C 2.279 177.728 175.328 0.202 0.000 1.087 39 H CA 1.793 57.939 56.048 0.164 0.000 1.319 39 H CB -0.378 29.482 29.762 0.162 0.000 1.379 39 H HN 0.420 nan 8.280 nan 0.000 0.501 40 F N 1.969 121.911 119.950 -0.013 0.000 2.091 40 F HA -0.209 4.317 4.527 -0.000 0.000 0.299 40 F C 2.371 178.165 175.800 -0.009 0.000 1.103 40 F CA 2.055 60.033 58.000 -0.036 0.000 1.228 40 F CB -0.251 38.743 39.000 -0.010 0.000 0.984 40 F HN 0.227 nan 8.300 nan 0.000 0.477 41 E N -0.007 120.283 120.200 0.150 0.000 2.077 41 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 41 E C 2.082 178.633 176.600 -0.082 0.000 0.989 41 E CA 1.623 58.032 56.400 0.015 0.000 0.800 41 E CB -0.295 29.478 29.700 0.123 0.000 0.746 41 E HN 0.612 nan 8.360 nan 0.000 0.452 42 E N 0.330 120.511 120.200 -0.033 0.000 2.110 42 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 42 E C 2.088 178.632 176.600 -0.094 0.000 0.988 42 E CA 1.051 57.433 56.400 -0.029 0.000 0.804 42 E CB -0.032 29.698 29.700 0.050 0.000 0.745 42 E HN 0.287 nan 8.360 nan 0.000 0.458 43 M N 0.304 119.784 119.600 -0.199 0.000 2.123 43 M HA -0.117 4.362 4.480 -0.000 0.000 0.263 43 M C 2.716 178.858 176.300 -0.263 0.000 1.069 43 M CA 1.842 57.007 55.300 -0.226 0.000 1.133 43 M CB -0.537 31.879 32.600 -0.306 0.000 1.356 43 M HN 0.184 nan 8.290 nan 0.000 0.415 44 T N -2.247 112.083 114.554 -0.375 0.000 2.904 44 T HA -0.066 4.283 4.350 -0.000 0.000 0.267 44 T C 0.730 175.319 174.700 -0.186 0.000 1.059 44 T CA 1.166 63.045 62.100 -0.367 0.000 1.137 44 T CB -0.405 68.129 68.868 -0.557 0.000 0.879 44 T HN 0.555 nan 8.240 nan 0.000 0.467 45 E N -0.365 119.739 120.200 -0.161 0.000 3.065 45 E HA -0.273 4.077 4.350 -0.000 0.000 0.277 45 E C 0.009 176.448 176.600 -0.270 0.000 1.008 45 E CA 0.673 57.016 56.400 -0.095 0.000 0.864 45 E CB -2.302 27.425 29.700 0.044 0.000 1.439 45 E HN 0.890 nan 8.360 nan 0.000 0.445 46 H N 0.149 118.889 119.070 -0.550 0.000 2.683 46 H HA 0.086 4.641 4.556 -0.000 0.000 0.339 46 H C -1.402 173.582 175.328 -0.572 0.000 1.081 46 H CA -1.374 54.080 56.048 -0.990 0.000 1.432 46 H CB 1.045 30.317 29.762 -0.817 0.000 1.462 46 H HN -0.191 nan 8.280 nan 0.000 0.557 47 P HA -0.134 nan 4.420 nan 0.000 0.219 47 P C 1.005 178.295 177.300 -0.016 0.000 1.146 47 P CA 1.169 64.139 63.100 -0.216 0.000 0.808 47 P CB 0.331 31.906 31.700 -0.208 0.000 0.779 48 S N -1.335 114.476 115.700 0.184 0.000 2.515 48 S HA 0.146 4.615 4.470 -0.000 0.000 0.231 48 S C 1.567 176.206 174.600 0.064 0.000 0.987 48 S CA 0.787 59.053 58.200 0.110 0.000 0.936 48 S CB -1.066 62.165 63.200 0.051 0.000 0.766 48 S HN 0.420 nan 8.310 nan 0.000 0.528 49 G N 2.049 110.889 108.800 0.066 0.000 2.651 49 G HA2 -0.422 3.537 3.960 -0.000 0.000 0.315 49 G HA3 -0.422 3.537 3.960 -0.000 0.000 0.315 49 G C 1.168 176.177 174.900 0.181 0.000 1.258 49 G CA 1.068 46.228 45.100 0.100 0.000 1.002 49 G HN 0.910 nan 8.290 nan 0.000 0.551 50 S N 0.199 116.002 115.700 0.173 0.000 2.474 50 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 50 S C 1.569 176.254 174.600 0.141 0.000 0.997 50 S CA 1.797 60.112 58.200 0.191 0.000 0.949 50 S CB -0.085 63.240 63.200 0.208 0.000 0.766 50 S HN 0.550 nan 8.310 nan 0.000 0.517 51 D N 2.218 122.672 120.400 0.092 0.000 2.221 51 D HA -0.034 4.606 4.640 -0.000 0.000 0.204 51 D C 1.769 178.062 176.300 -0.012 0.000 0.982 51 D CA 0.735 54.765 54.000 0.051 0.000 0.857 51 D CB -0.422 40.398 40.800 0.034 0.000 0.934 51 D HN 0.410 nan 8.370 nan 0.000 0.475 52 L N 0.057 121.257 121.223 -0.038 0.000 2.079 52 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 52 L C 2.276 179.043 176.870 -0.172 0.000 1.081 52 L CA 0.903 55.685 54.840 -0.097 0.000 0.752 52 L CB -0.252 41.780 42.059 -0.045 0.000 0.896 52 L HN 0.082 nan 8.230 nan 0.000 0.433 53 I N -2.438 117.964 120.570 -0.280 0.000 2.585 53 I HA -0.189 3.980 4.170 -0.000 0.000 0.254 53 I C 1.465 177.222 176.117 -0.600 0.000 1.129 53 I CA 1.054 62.009 61.300 -0.575 0.000 1.455 53 I CB 0.126 37.573 38.000 -0.922 0.000 1.111 53 I HN 0.127 nan 8.210 nan 0.000 0.433 54 Y N -0.113 120.124 120.300 -0.104 0.000 2.453 54 Y HA 0.527 5.076 4.550 -0.001 0.000 0.247 54 Y C 0.784 176.654 175.900 -0.051 0.000 1.124 54 Y CA -0.213 57.842 58.100 -0.076 0.000 1.243 54 Y CB 0.863 39.281 38.460 -0.070 0.000 1.213 54 Y HN -0.007 nan 8.280 nan 0.000 0.523 55 A N 1.080 123.939 122.820 0.065 0.000 3.474 55 A HA 0.353 4.673 4.320 -0.000 0.000 0.251 55 A C -2.881 174.708 177.584 0.008 0.000 1.062 55 A CA -0.954 51.108 52.037 0.041 0.000 0.945 55 A CB -0.285 18.746 19.000 0.052 0.000 1.296 55 A HN -0.093 nan 8.150 nan 0.000 0.592 56 P HA 0.234 nan 4.420 nan 0.000 0.272 56 P C -0.440 176.857 177.300 -0.005 0.000 1.223 56 P CA 0.155 63.241 63.100 -0.023 0.000 0.784 56 P CB 0.869 32.548 31.700 -0.035 0.000 0.923 57 K N 1.070 121.469 120.400 -0.000 0.000 2.202 57 K HA 0.145 4.464 4.320 -0.000 0.000 0.264 57 K C 0.337 176.942 176.600 0.008 0.000 1.010 57 K CA -0.439 55.853 56.287 0.010 0.000 0.940 57 K CB 0.345 32.857 32.500 0.020 0.000 0.983 57 K HN 0.413 nan 8.250 nan 0.000 0.475 58 E N 0.492 120.698 120.200 0.010 0.000 2.765 58 E HA -0.154 4.196 4.350 -0.000 0.000 0.256 58 E C 0.924 177.529 176.600 0.009 0.000 0.935 58 E CA 0.903 57.307 56.400 0.008 0.000 0.954 58 E CB -0.034 29.672 29.700 0.010 0.000 0.908 58 E HN 0.876 nan 8.360 nan 0.000 0.500 59 G N 3.219 112.022 108.800 0.005 0.000 2.205 59 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.261 59 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.261 59 G C -0.025 174.879 174.900 0.007 0.000 0.980 59 G CA 0.245 45.349 45.100 0.006 0.000 0.632 59 G HN 0.589 nan 8.290 nan 0.000 0.533 60 D N 0.941 121.344 120.400 0.005 0.000 2.382 60 D HA 0.416 5.056 4.640 -0.000 0.000 0.240 60 D C 0.190 176.486 176.300 -0.007 0.000 1.146 60 D CA 0.034 54.036 54.000 0.003 0.000 0.897 60 D CB 0.794 41.593 40.800 -0.003 0.000 1.197 60 D HN 0.201 nan 8.370 nan 0.000 0.432 61 D N 0.773 121.170 120.400 -0.005 0.000 2.380 61 D HA 0.034 4.673 4.640 -0.000 0.000 0.230 61 D C -0.005 176.277 176.300 -0.029 0.000 1.154 61 D CA -0.553 53.439 54.000 -0.012 0.000 0.859 61 D CB 0.471 41.270 40.800 -0.001 0.000 1.045 61 D HN 0.230 nan 8.370 nan 0.000 0.495 62 D N 1.319 121.690 120.400 -0.048 0.000 2.325 62 D HA -0.032 4.608 4.640 -0.000 0.000 0.225 62 D C 0.316 176.557 176.300 -0.098 0.000 1.096 62 D CA -0.349 53.601 54.000 -0.083 0.000 0.844 62 D CB -0.436 40.307 40.800 -0.096 0.000 0.925 62 D HN 0.200 nan 8.370 nan 0.000 0.513 63 S N -0.059 115.599 115.700 -0.070 0.000 2.580 63 S HA 0.148 4.617 4.470 -0.000 0.000 0.266 63 S C -1.512 173.039 174.600 -0.083 0.000 1.354 63 S CA -0.788 57.369 58.200 -0.072 0.000 1.008 63 S CB 1.229 64.401 63.200 -0.046 0.000 0.898 63 S HN -0.177 nan 8.310 nan 0.000 0.555 64 P HA -0.140 nan 4.420 nan 0.000 0.215 64 P C 1.951 179.219 177.300 -0.053 0.000 1.157 64 P CA 1.916 64.955 63.100 -0.103 0.000 0.868 64 P CB -0.248 31.389 31.700 -0.105 0.000 0.788 65 S N -1.088 114.593 115.700 -0.031 0.000 2.382 65 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 65 S C 2.321 176.936 174.600 0.024 0.000 1.027 65 S CA 1.408 59.609 58.200 0.001 0.000 0.991 65 S CB -1.947 61.252 63.200 -0.001 0.000 0.823 65 S HN 0.203 nan 8.310 nan 0.000 0.469 66 G N 1.926 110.730 108.800 0.007 0.000 2.418 66 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 66 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 66 G C 1.421 176.343 174.900 0.035 0.000 1.158 66 G CA 0.927 46.037 45.100 0.017 0.000 0.771 66 G HN 0.565 nan 8.290 nan 0.000 0.545 67 I N 0.371 120.951 120.570 0.017 0.000 2.179 67 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 67 I C 2.800 179.026 176.117 0.183 0.000 1.088 67 I CA 0.510 61.844 61.300 0.057 0.000 1.357 67 I CB -0.352 37.634 38.000 -0.023 0.000 1.051 67 I HN 0.020 nan 8.210 nan 0.000 0.409 68 V N 1.381 121.412 119.914 0.194 0.000 2.282 68 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 68 V C 2.362 178.630 176.094 0.289 0.000 1.057 68 V CA 2.455 64.955 62.300 0.334 0.000 1.032 68 V CB -1.016 30.950 31.823 0.239 0.000 0.645 68 V HN 0.591 nan 8.190 nan 0.000 0.447 69 N N -0.081 118.728 118.700 0.181 0.000 2.069 69 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 69 N C 1.791 177.397 175.510 0.159 0.000 1.031 69 N CA 2.306 55.449 53.050 0.156 0.000 0.852 69 N CB -0.150 38.398 38.487 0.102 0.000 1.018 69 N HN 0.508 nan 8.380 nan 0.000 0.423 70 T N 0.917 115.555 114.554 0.140 0.000 2.684 70 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 70 T C 2.061 176.879 174.700 0.197 0.000 1.036 70 T CA 1.318 63.500 62.100 0.136 0.000 1.148 70 T CB -0.280 68.624 68.868 0.061 0.000 0.863 70 T HN 0.066 nan 8.240 nan 0.000 0.436 71 V N 1.381 121.413 119.914 0.197 0.000 2.261 71 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 71 V C 2.494 178.688 176.094 0.166 0.000 1.047 71 V CA 1.789 64.207 62.300 0.197 0.000 1.015 71 V CB -0.539 31.398 31.823 0.190 0.000 0.642 71 V HN 0.432 nan 8.190 nan 0.000 0.446 72 K N -0.545 119.956 120.400 0.170 0.000 2.032 72 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 72 K C 2.313 178.958 176.600 0.075 0.000 1.048 72 K CA 1.648 57.992 56.287 0.095 0.000 0.927 72 K CB -0.087 32.573 32.500 0.265 0.000 0.712 72 K HN 0.381 nan 8.250 nan 0.000 0.441 73 Q N -0.688 119.190 119.800 0.131 0.000 2.123 73 Q HA -0.178 4.162 4.340 -0.000 0.000 0.199 73 Q C 1.731 177.797 176.000 0.111 0.000 0.966 73 Q CA 1.388 57.253 55.803 0.104 0.000 0.845 73 Q CB -0.487 28.320 28.738 0.114 0.000 0.907 73 Q HN 0.511 nan 8.270 nan 0.000 0.439 74 W N 1.919 123.238 121.300 0.032 0.000 2.379 74 W HA -0.104 4.556 4.660 -0.000 0.000 0.307 74 W C 2.163 178.654 176.519 -0.047 0.000 1.200 74 W CA 1.360 58.720 57.345 0.025 0.000 1.297 74 W CB 0.022 29.566 29.460 0.140 0.000 1.140 74 W HN 0.010 nan 8.180 nan 0.000 0.507 75 R N -0.005 120.573 120.500 0.130 0.000 2.073 75 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 75 R C 2.415 178.566 176.300 -0.249 0.000 1.134 75 R CA 1.645 57.675 56.100 -0.118 0.000 0.952 75 R CB -1.054 29.196 30.300 -0.083 0.000 0.850 75 R HN 0.252 nan 8.270 nan 0.000 0.433 76 A N 1.119 123.841 122.820 -0.163 0.000 1.940 76 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 76 A C 2.245 179.717 177.584 -0.187 0.000 1.176 76 A CA 1.835 53.783 52.037 -0.147 0.000 0.631 76 A CB -0.493 18.459 19.000 -0.080 0.000 0.814 76 A HN 0.417 nan 8.150 nan 0.000 0.446 77 A N -1.156 121.524 122.820 -0.233 0.000 2.169 77 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 77 A C 1.236 178.605 177.584 -0.358 0.000 1.153 77 A CA 0.684 52.574 52.037 -0.245 0.000 0.756 77 A CB -0.154 18.729 19.000 -0.195 0.000 0.813 77 A HN 0.523 nan 8.150 nan 0.000 0.471 78 N N -0.611 117.765 118.700 -0.540 0.000 2.416 78 N HA 0.230 4.970 4.740 -0.000 0.000 0.267 78 N C 0.707 175.947 175.510 -0.451 0.000 1.294 78 N CA 0.620 53.290 53.050 -0.632 0.000 0.891 78 N CB 0.906 38.640 38.487 -1.255 0.000 1.238 78 N HN 0.482 nan 8.380 nan 0.000 0.508 79 G N 1.277 109.894 108.800 -0.304 0.000 2.153 79 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.252 79 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.252 79 G C 0.063 174.855 174.900 -0.179 0.000 0.994 79 G CA 0.343 45.321 45.100 -0.202 0.000 0.698 79 G HN 0.141 nan 8.290 nan 0.000 0.521 80 K N 0.994 121.265 120.400 -0.215 0.000 2.098 80 K HA 0.567 4.887 4.320 -0.000 0.000 0.258 80 K C 1.000 177.513 176.600 -0.145 0.000 0.973 80 K CA 0.092 56.283 56.287 -0.161 0.000 0.898 80 K CB 1.460 33.868 32.500 -0.153 0.000 1.057 80 K HN 0.550 nan 8.250 nan 0.000 0.447 81 S N 0.028 115.657 115.700 -0.118 0.000 2.573 81 S HA 0.320 4.789 4.470 -0.000 0.000 0.277 81 S C 0.659 175.150 174.600 -0.182 0.000 1.346 81 S CA -0.477 57.654 58.200 -0.115 0.000 1.034 81 S CB 0.838 63.991 63.200 -0.077 0.000 0.879 81 S HN 0.641 nan 8.310 nan 0.000 0.528 82 G N 0.333 109.027 108.800 -0.178 0.000 2.642 82 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 82 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 82 G C -0.616 174.135 174.900 -0.247 0.000 1.345 82 G CA -1.382 43.544 45.100 -0.289 0.000 1.043 82 G HN 0.640 nan 8.290 nan 0.000 0.528 83 F N 0.160 120.086 119.950 -0.039 0.000 2.490 83 F HA 0.234 4.761 4.527 -0.001 0.000 0.336 83 F C 1.317 177.129 175.800 0.020 0.000 1.178 83 F CA -0.127 57.869 58.000 -0.007 0.000 1.301 83 F CB 0.789 39.794 39.000 0.009 0.000 1.175 83 F HN 0.162 nan 8.300 nan 0.000 0.593 84 K N 2.750 123.308 120.400 0.264 0.000 2.448 84 K HA -0.003 4.317 4.320 -0.000 0.000 0.278 84 K C 0.211 176.891 176.600 0.134 0.000 1.009 84 K CA -0.476 55.903 56.287 0.153 0.000 0.995 84 K CB 0.523 33.099 32.500 0.127 0.000 0.917 84 K HN 0.738 nan 8.250 nan 0.000 0.481 85 Q N 0.000 119.854 119.800 0.090 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 85 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481