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 1wrl_1_B DATA FIRST_RESID 3 DATA SEQUENCE DIYKAAVEQL TEEQKNEFKA AFDIFVLGAE DGSISTKELG KVMRMLGQNP DATA SEQUENCE TPEELQEMID EVDEDGSGTV DFDEFLVMMV RSM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.249 176.300 -0.086 0.000 2.045 3 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 3 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 4 I N 0.621 121.082 120.570 -0.181 0.000 2.315 4 I HA -0.068 4.101 4.170 -0.001 0.000 0.248 4 I C 1.474 177.430 176.117 -0.269 0.000 1.117 4 I CA 1.506 62.635 61.300 -0.286 0.000 1.404 4 I CB -0.333 37.377 38.000 -0.483 0.000 1.071 4 I HN -0.059 nan 8.210 nan 0.000 0.419 5 Y N 0.668 120.942 120.300 -0.044 0.000 2.420 5 Y HA 0.063 4.613 4.550 -0.000 0.000 0.292 5 Y C 2.402 178.264 175.900 -0.064 0.000 1.119 5 Y CA 0.956 59.021 58.100 -0.058 0.000 1.229 5 Y CB -0.825 37.593 38.460 -0.070 0.000 1.026 5 Y HN 0.169 nan 8.280 nan 0.000 0.554 6 K N 0.661 121.103 120.400 0.071 0.000 2.281 6 K HA -0.162 4.157 4.320 -0.001 0.000 0.203 6 K C 2.062 178.663 176.600 0.003 0.000 1.046 6 K CA 0.999 57.297 56.287 0.019 0.000 0.938 6 K CB -0.116 32.385 32.500 0.001 0.000 0.737 6 K HN 0.279 nan 8.250 nan 0.000 0.458 7 A N 1.005 123.824 122.820 -0.001 0.000 1.854 7 A HA 0.009 4.328 4.320 -0.001 0.000 0.214 7 A C 2.317 179.904 177.584 0.005 0.000 1.192 7 A CA 1.427 53.460 52.037 -0.007 0.000 0.611 7 A CB -0.750 18.237 19.000 -0.023 0.000 0.832 7 A HN 0.414 nan 8.150 nan 0.000 0.442 8 A N -0.619 122.214 122.820 0.022 0.000 2.019 8 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 8 A C 2.112 179.701 177.584 0.010 0.000 1.164 8 A CA 1.691 53.744 52.037 0.027 0.000 0.644 8 A CB -0.686 18.348 19.000 0.057 0.000 0.805 8 A HN 0.365 nan 8.150 nan 0.000 0.449 9 V N -0.227 119.682 119.914 -0.008 0.000 2.548 9 V HA -0.135 3.984 4.120 -0.001 0.000 0.249 9 V C 2.452 178.536 176.094 -0.017 0.000 1.055 9 V CA 2.082 64.358 62.300 -0.039 0.000 1.065 9 V CB -0.331 31.445 31.823 -0.079 0.000 0.681 9 V HN 0.681 nan 8.190 nan 0.000 0.462 10 E N -0.010 120.186 120.200 -0.007 0.000 2.358 10 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 10 E C 2.102 178.709 176.600 0.011 0.000 1.010 10 E CA 0.766 57.166 56.400 0.000 0.000 0.856 10 E CB -0.062 29.637 29.700 -0.003 0.000 0.795 10 E HN 0.496 nan 8.360 nan 0.000 0.504 11 Q N -0.207 119.603 119.800 0.015 0.000 2.424 11 Q HA 0.125 4.464 4.340 -0.001 0.000 0.204 11 Q C 0.285 176.307 176.000 0.036 0.000 0.933 11 Q CA 0.120 55.936 55.803 0.022 0.000 0.929 11 Q CB 0.248 28.999 28.738 0.021 0.000 1.037 11 Q HN 0.326 nan 8.270 nan 0.000 0.511 12 L N 2.412 123.662 121.223 0.046 0.000 2.416 12 L HA 0.067 4.407 4.340 -0.001 0.000 0.272 12 L C 1.023 177.935 176.870 0.070 0.000 1.161 12 L CA -0.228 54.658 54.840 0.077 0.000 0.845 12 L CB 0.436 42.562 42.059 0.111 0.000 1.119 12 L HN 0.070 nan 8.230 nan 0.000 0.464 13 T N -1.486 113.109 114.554 0.068 0.000 2.766 13 T HA 0.077 4.427 4.350 -0.001 0.000 0.295 13 T C 0.997 175.737 174.700 0.067 0.000 1.024 13 T CA -0.762 61.370 62.100 0.053 0.000 1.018 13 T CB 1.104 69.995 68.868 0.038 0.000 1.002 13 T HN 0.516 nan 8.240 nan 0.000 0.532 14 E N 0.132 120.365 120.200 0.054 0.000 2.204 14 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 14 E C 1.918 178.554 176.600 0.060 0.000 0.989 14 E CA 1.068 57.507 56.400 0.063 0.000 0.824 14 E CB -0.238 29.489 29.700 0.046 0.000 0.756 14 E HN 0.930 nan 8.360 nan 0.000 0.477 15 E N 0.889 121.110 120.200 0.035 0.000 2.047 15 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 15 E C 1.959 178.557 176.600 -0.003 0.000 0.987 15 E CA 0.810 57.217 56.400 0.011 0.000 0.799 15 E CB 0.120 29.818 29.700 -0.003 0.000 0.752 15 E HN 0.253 nan 8.360 nan 0.000 0.449 16 Q N 0.188 119.994 119.800 0.011 0.000 2.124 16 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 16 Q C 2.120 178.168 176.000 0.079 0.000 0.977 16 Q CA 1.464 57.251 55.803 -0.027 0.000 0.850 16 Q CB 0.025 28.809 28.738 0.077 0.000 0.901 16 Q HN 0.171 nan 8.270 nan 0.000 0.429 17 K N 0.186 120.718 120.400 0.220 0.000 2.103 17 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 17 K C 1.713 178.526 176.600 0.354 0.000 1.052 17 K CA 0.777 57.299 56.287 0.392 0.000 0.945 17 K CB 0.050 32.727 32.500 0.295 0.000 0.722 17 K HN 0.137 nan 8.250 nan 0.000 0.443 18 N N 1.356 120.150 118.700 0.157 0.000 2.244 18 N HA -0.129 4.610 4.740 -0.001 0.000 0.183 18 N C 1.404 176.931 175.510 0.029 0.000 1.016 18 N CA 1.092 54.186 53.050 0.073 0.000 0.866 18 N CB 0.093 38.594 38.487 0.024 0.000 0.980 18 N HN 0.336 nan 8.380 nan 0.000 0.430 19 E N -0.347 119.834 120.200 -0.031 0.000 2.072 19 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 19 E C 1.360 177.936 176.600 -0.040 0.000 0.982 19 E CA 0.733 57.059 56.400 -0.124 0.000 0.803 19 E CB -0.126 29.397 29.700 -0.294 0.000 0.755 19 E HN 0.254 nan 8.360 nan 0.000 0.453 20 F N 1.326 121.413 119.950 0.229 0.000 2.293 20 F HA -0.091 4.436 4.527 -0.001 0.000 0.300 20 F C 2.296 178.329 175.800 0.388 0.000 1.086 20 F CA 0.882 59.134 58.000 0.420 0.000 1.375 20 F CB -0.230 39.091 39.000 0.535 0.000 1.045 20 F HN -0.118 nan 8.300 nan 0.000 0.516 21 K N 0.896 121.475 120.400 0.298 0.000 2.097 21 K HA -0.013 4.306 4.320 -0.001 0.000 0.205 21 K C 2.103 178.607 176.600 -0.160 0.000 1.050 21 K CA 1.293 57.411 56.287 -0.282 0.000 0.938 21 K CB -0.573 31.638 32.500 -0.482 0.000 0.718 21 K HN 0.086 nan 8.250 nan 0.000 0.442 22 A N 0.421 123.189 122.820 -0.086 0.000 1.930 22 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 22 A C 2.339 179.798 177.584 -0.209 0.000 1.175 22 A CA 1.865 53.828 52.037 -0.123 0.000 0.627 22 A CB -0.921 18.028 19.000 -0.085 0.000 0.815 22 A HN 0.405 nan 8.150 nan 0.000 0.443 23 A N -1.238 121.467 122.820 -0.192 0.000 1.897 23 A HA 0.032 4.351 4.320 -0.001 0.000 0.215 23 A C 2.038 178.950 177.584 -1.120 0.000 1.181 23 A CA 1.420 53.143 52.037 -0.524 0.000 0.620 23 A CB -0.719 18.226 19.000 -0.091 0.000 0.821 23 A HN 0.635 nan 8.150 nan 0.000 0.443 24 F N 1.379 120.869 119.950 -0.767 0.000 2.095 24 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 24 F C 1.730 177.188 175.800 -0.570 0.000 1.104 24 F CA 2.198 59.698 58.000 -0.832 0.000 1.232 24 F CB -0.175 38.445 39.000 -0.634 0.000 0.987 24 F HN 0.232 nan 8.300 nan 0.000 0.475 25 D N 0.504 120.712 120.400 -0.320 0.000 2.182 25 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 25 D C 2.329 178.444 176.300 -0.310 0.000 0.986 25 D CA 1.629 55.473 54.000 -0.260 0.000 0.847 25 D CB -0.283 40.421 40.800 -0.159 0.000 0.942 25 D HN 0.394 nan 8.370 nan 0.000 0.467 26 I N -0.174 120.160 120.570 -0.394 0.000 2.716 26 I HA -0.157 4.013 4.170 -0.001 0.000 0.259 26 I C 1.543 177.613 176.117 -0.078 0.000 1.172 26 I CA 0.328 61.490 61.300 -0.230 0.000 1.478 26 I CB -0.092 37.796 38.000 -0.187 0.000 1.104 26 I HN -0.117 nan 8.210 nan 0.000 0.439 27 F N 0.699 120.494 119.950 -0.258 0.000 2.407 27 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 27 F C 2.301 177.911 175.800 -0.317 0.000 1.097 27 F CA 0.583 58.422 58.000 -0.269 0.000 1.422 27 F CB -1.365 37.448 39.000 -0.311 0.000 1.067 27 F HN -0.020 nan 8.300 nan 0.000 0.539 28 V N -2.032 117.719 119.914 -0.272 0.000 3.649 28 V HA 0.140 4.259 4.120 -0.001 0.000 0.275 28 V C 0.794 176.807 176.094 -0.135 0.000 1.281 28 V CA -0.123 62.018 62.300 -0.264 0.000 1.143 28 V CB -1.216 30.355 31.823 -0.419 0.000 0.892 28 V HN 0.046 nan 8.190 nan 0.000 0.441 29 L N 2.712 123.874 121.223 -0.101 0.000 2.584 29 L HA 0.491 4.830 4.340 -0.001 0.000 0.272 29 L C 1.524 178.369 176.870 -0.042 0.000 1.195 29 L CA 1.185 55.988 54.840 -0.061 0.000 0.920 29 L CB -0.161 41.872 42.059 -0.044 0.000 1.173 29 L HN 0.533 nan 8.230 nan 0.000 0.489 30 G N 2.109 110.888 108.800 -0.036 0.000 2.313 30 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.215 30 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.215 30 G C 0.465 175.350 174.900 -0.025 0.000 1.023 30 G CA -0.146 44.939 45.100 -0.026 0.000 0.626 30 G HN 0.935 nan 8.290 nan 0.000 0.503 31 A N 0.812 123.611 122.820 -0.036 0.000 2.531 31 A HA 0.528 4.848 4.320 -0.001 0.000 0.236 31 A C 1.189 178.764 177.584 -0.015 0.000 1.062 31 A CA 1.424 53.443 52.037 -0.029 0.000 0.760 31 A CB 0.126 19.098 19.000 -0.046 0.000 0.995 31 A HN 0.586 nan 8.150 nan 0.000 0.501 32 E N 1.106 121.303 120.200 -0.005 0.000 2.028 32 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 32 E C 0.676 177.281 176.600 0.009 0.000 0.988 32 E CA 1.646 58.047 56.400 0.002 0.000 0.799 32 E CB -0.110 29.593 29.700 0.005 0.000 0.755 32 E HN 0.963 nan 8.360 nan 0.000 0.447 33 D N -1.098 119.313 120.400 0.017 0.000 2.339 33 D HA 0.130 4.770 4.640 -0.001 0.000 0.217 33 D C 0.832 177.159 176.300 0.045 0.000 1.050 33 D CA 0.436 54.454 54.000 0.030 0.000 0.856 33 D CB 0.585 41.407 40.800 0.037 0.000 0.922 33 D HN 0.225 nan 8.370 nan 0.000 0.518 34 G N -0.682 108.138 108.800 0.033 0.000 2.182 34 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.248 34 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.248 34 G C -0.006 174.963 174.900 0.115 0.000 1.042 34 G CA 0.217 45.347 45.100 0.050 0.000 0.775 34 G HN 0.417 nan 8.290 nan 0.000 0.501 35 S N -0.497 115.250 115.700 0.077 0.000 2.569 35 S HA 0.688 5.158 4.470 -0.001 0.000 0.280 35 S C 0.215 174.838 174.600 0.039 0.000 1.111 35 S CA -0.902 57.386 58.200 0.146 0.000 0.887 35 S CB 1.526 64.819 63.200 0.156 0.000 1.095 35 S HN 0.340 nan 8.310 nan 0.000 0.476 36 I N 3.496 124.102 120.570 0.060 0.000 2.581 36 I HA 0.156 4.325 4.170 -0.001 0.000 0.285 36 I C 1.037 177.184 176.117 0.051 0.000 1.129 36 I CA 0.307 61.617 61.300 0.018 0.000 1.397 36 I CB -0.390 37.666 38.000 0.094 0.000 1.399 36 I HN 0.726 nan 8.210 nan 0.000 0.537 37 S N 3.549 119.259 115.700 0.018 0.000 2.747 37 S HA 0.363 4.833 4.470 -0.001 0.000 0.300 37 S C 1.319 175.924 174.600 0.010 0.000 1.121 37 S CA 0.030 58.242 58.200 0.021 0.000 0.995 37 S CB 1.572 64.779 63.200 0.011 0.000 1.113 37 S HN 0.713 nan 8.310 nan 0.000 0.547 38 T N -1.007 113.552 114.554 0.008 0.000 2.778 38 T HA -0.186 4.164 4.350 -0.001 0.000 0.269 38 T C 1.564 176.256 174.700 -0.014 0.000 1.050 38 T CA 1.615 63.714 62.100 -0.001 0.000 1.137 38 T CB -0.618 68.250 68.868 -0.000 0.000 0.860 38 T HN 0.698 nan 8.240 nan 0.000 0.468 39 K N 1.038 121.430 120.400 -0.013 0.000 1.985 39 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 39 K C 2.369 178.949 176.600 -0.034 0.000 1.047 39 K CA 1.885 58.159 56.287 -0.021 0.000 0.932 39 K CB -0.166 32.324 32.500 -0.016 0.000 0.716 39 K HN 0.322 nan 8.250 nan 0.000 0.439 40 E N 0.984 121.162 120.200 -0.037 0.000 2.058 40 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 40 E C 1.819 178.362 176.600 -0.094 0.000 0.997 40 E CA 1.074 57.440 56.400 -0.056 0.000 0.801 40 E CB -0.316 29.352 29.700 -0.053 0.000 0.746 40 E HN 0.210 nan 8.360 nan 0.000 0.450 41 L N 0.470 121.650 121.223 -0.071 0.000 2.042 41 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 41 L C 2.114 178.922 176.870 -0.104 0.000 1.076 41 L CA 2.379 57.166 54.840 -0.089 0.000 0.749 41 L CB -1.089 40.955 42.059 -0.025 0.000 0.893 41 L HN 0.214 nan 8.230 nan 0.000 0.432 42 G N -1.095 107.663 108.800 -0.069 0.000 2.432 42 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.219 42 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.219 42 G C 1.705 176.560 174.900 -0.075 0.000 1.135 42 G CA 0.835 45.899 45.100 -0.061 0.000 0.767 42 G HN 0.427 nan 8.290 nan 0.000 0.550 43 K N -0.124 120.225 120.400 -0.085 0.000 2.062 43 K HA 0.034 4.353 4.320 -0.001 0.000 0.205 43 K C 2.599 179.124 176.600 -0.125 0.000 1.051 43 K CA 0.905 57.142 56.287 -0.083 0.000 0.941 43 K CB -0.191 32.270 32.500 -0.066 0.000 0.719 43 K HN 0.211 nan 8.250 nan 0.000 0.440 44 V N 1.753 121.531 119.914 -0.226 0.000 2.261 44 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 44 V C 2.311 178.278 176.094 -0.211 0.000 1.047 44 V CA 1.749 63.837 62.300 -0.354 0.000 1.015 44 V CB -0.428 30.904 31.823 -0.819 0.000 0.642 44 V HN 0.333 nan 8.190 nan 0.000 0.446 45 M N -0.617 118.882 119.600 -0.168 0.000 2.080 45 M HA -0.219 4.261 4.480 -0.001 0.000 0.260 45 M C 2.494 178.756 176.300 -0.064 0.000 1.068 45 M CA 1.967 57.209 55.300 -0.097 0.000 1.109 45 M CB -0.539 32.017 32.600 -0.074 0.000 1.342 45 M HN 0.199 nan 8.290 nan 0.000 0.405 46 R N -0.107 120.356 120.500 -0.061 0.000 2.092 46 R HA -0.093 4.247 4.340 -0.001 0.000 0.231 46 R C 2.218 178.498 176.300 -0.034 0.000 1.119 46 R CA 1.371 57.447 56.100 -0.040 0.000 0.970 46 R CB -0.379 29.900 30.300 -0.035 0.000 0.864 46 R HN 0.414 nan 8.270 nan 0.000 0.440 47 M N 0.660 120.234 119.600 -0.044 0.000 2.267 47 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 47 M C 0.731 177.021 176.300 -0.016 0.000 1.063 47 M CA 1.568 56.852 55.300 -0.026 0.000 1.090 47 M CB 0.249 32.831 32.600 -0.030 0.000 1.392 47 M HN 0.108 nan 8.290 nan 0.000 0.422 48 L N -0.022 121.186 121.223 -0.025 0.000 2.848 48 L HA 0.310 4.649 4.340 -0.001 0.000 0.240 48 L C 1.061 177.926 176.870 -0.009 0.000 1.232 48 L CA 0.140 54.974 54.840 -0.010 0.000 1.031 48 L CB -0.524 41.529 42.059 -0.010 0.000 1.338 48 L HN 0.615 nan 8.230 nan 0.000 0.509 49 G N -0.320 108.473 108.800 -0.011 0.000 2.168 49 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 49 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 49 G C 0.305 175.199 174.900 -0.011 0.000 0.997 49 G CA 0.107 45.202 45.100 -0.009 0.000 0.708 49 G HN 0.389 nan 8.290 nan 0.000 0.520 50 Q N -0.101 119.688 119.800 -0.017 0.000 2.193 50 Q HA 0.494 4.834 4.340 -0.001 0.000 0.246 50 Q C 0.158 176.147 176.000 -0.019 0.000 0.959 50 Q CA -0.634 55.158 55.803 -0.018 0.000 0.904 50 Q CB 0.819 29.544 28.738 -0.022 0.000 1.238 50 Q HN 0.334 nan 8.270 nan 0.000 0.469 51 N N 1.818 120.508 118.700 -0.016 0.000 2.752 51 N HA 0.235 4.974 4.740 -0.001 0.000 0.260 51 N C -2.379 173.122 175.510 -0.015 0.000 1.562 51 N CA -0.739 52.302 53.050 -0.016 0.000 0.788 51 N CB 1.500 39.980 38.487 -0.012 0.000 1.192 51 N HN 0.400 nan 8.380 nan 0.000 0.503 52 P HA 0.171 nan 4.420 nan 0.000 0.276 52 P C 0.159 177.451 177.300 -0.014 0.000 1.244 52 P CA -0.036 63.054 63.100 -0.016 0.000 0.801 52 P CB 0.970 32.658 31.700 -0.020 0.000 1.006 53 T N -2.534 112.013 114.554 -0.011 0.000 2.927 53 T HA 0.344 4.693 4.350 -0.001 0.000 0.281 53 T C -1.943 172.752 174.700 -0.009 0.000 0.998 53 T CA -1.917 60.177 62.100 -0.009 0.000 1.019 53 T CB 0.832 69.696 68.868 -0.007 0.000 1.061 53 T HN 0.080 nan 8.240 nan 0.000 0.518 54 P HA -0.084 nan 4.420 nan 0.000 0.216 54 P C 1.213 178.511 177.300 -0.004 0.000 1.153 54 P CA 1.083 64.179 63.100 -0.005 0.000 0.858 54 P CB 0.061 31.759 31.700 -0.004 0.000 0.789 55 E N -0.255 119.943 120.200 -0.003 0.000 2.077 55 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 55 E C 1.928 178.526 176.600 -0.003 0.000 0.989 55 E CA 1.226 57.625 56.400 -0.002 0.000 0.800 55 E CB -0.749 28.950 29.700 -0.002 0.000 0.746 55 E HN 0.428 nan 8.360 nan 0.000 0.452 56 E N 0.104 120.300 120.200 -0.005 0.000 2.106 56 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 56 E C 2.052 178.647 176.600 -0.007 0.000 0.984 56 E CA 0.636 57.032 56.400 -0.007 0.000 0.806 56 E CB -0.095 29.599 29.700 -0.009 0.000 0.750 56 E HN 0.227 nan 8.360 nan 0.000 0.458 57 L N 0.781 122.000 121.223 -0.007 0.000 2.093 57 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 57 L C 2.429 179.300 176.870 0.001 0.000 1.085 57 L CA 1.162 55.999 54.840 -0.005 0.000 0.755 57 L CB -0.259 41.795 42.059 -0.008 0.000 0.904 57 L HN 0.125 nan 8.230 nan 0.000 0.435 58 Q N -0.505 119.297 119.800 0.002 0.000 2.224 58 Q HA -0.217 4.122 4.340 -0.001 0.000 0.203 58 Q C 1.962 177.965 176.000 0.005 0.000 0.970 58 Q CA 1.096 56.903 55.803 0.006 0.000 0.865 58 Q CB 0.029 28.770 28.738 0.005 0.000 0.922 58 Q HN 0.497 nan 8.270 nan 0.000 0.445 59 E N 0.699 120.899 120.200 0.001 0.000 2.028 59 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 59 E C 1.975 178.572 176.600 -0.005 0.000 0.988 59 E CA 0.894 57.292 56.400 -0.002 0.000 0.799 59 E CB 0.071 29.768 29.700 -0.005 0.000 0.755 59 E HN 0.285 nan 8.360 nan 0.000 0.447 60 M N 0.278 119.873 119.600 -0.008 0.000 2.106 60 M HA -0.225 4.254 4.480 -0.001 0.000 0.259 60 M C 2.255 178.553 176.300 -0.004 0.000 1.068 60 M CA 1.459 56.751 55.300 -0.013 0.000 1.100 60 M CB -0.302 32.292 32.600 -0.011 0.000 1.351 60 M HN 0.216 nan 8.290 nan 0.000 0.404 61 I N -0.395 120.183 120.570 0.012 0.000 2.286 61 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 61 I C 2.331 178.459 176.117 0.019 0.000 1.104 61 I CA 1.183 62.500 61.300 0.028 0.000 1.397 61 I CB -0.634 37.389 38.000 0.037 0.000 1.072 61 I HN 0.386 nan 8.210 nan 0.000 0.417 62 D N 1.200 121.607 120.400 0.012 0.000 2.182 62 D HA -0.227 4.412 4.640 -0.001 0.000 0.201 62 D C 1.786 178.089 176.300 0.004 0.000 0.986 62 D CA 1.258 55.264 54.000 0.010 0.000 0.847 62 D CB 0.072 40.877 40.800 0.008 0.000 0.942 62 D HN 0.399 nan 8.370 nan 0.000 0.467 63 E N -0.452 119.744 120.200 -0.007 0.000 2.331 63 E HA -0.143 4.207 4.350 -0.001 0.000 0.199 63 E C 1.716 178.301 176.600 -0.024 0.000 1.008 63 E CA 0.796 57.186 56.400 -0.017 0.000 0.843 63 E CB 0.322 29.998 29.700 -0.040 0.000 0.761 63 E HN 0.347 nan 8.360 nan 0.000 0.507 64 V N -3.319 116.584 119.914 -0.020 0.000 3.382 64 V HA 0.165 4.284 4.120 -0.001 0.000 0.296 64 V C 0.140 176.237 176.094 0.004 0.000 1.529 64 V CA -0.415 61.872 62.300 -0.022 0.000 1.048 64 V CB 0.595 32.386 31.823 -0.052 0.000 0.878 64 V HN -0.111 nan 8.190 nan 0.000 0.442 65 D N 2.479 122.888 120.400 0.015 0.000 2.600 65 D HA 0.139 4.778 4.640 -0.001 0.000 0.226 65 D C 1.399 177.711 176.300 0.020 0.000 1.119 65 D CA 0.169 54.184 54.000 0.026 0.000 1.051 65 D CB 0.366 41.182 40.800 0.028 0.000 1.106 65 D HN 0.358 nan 8.370 nan 0.000 0.491 66 E N 0.910 121.121 120.200 0.017 0.000 2.409 66 E HA -0.109 4.240 4.350 -0.001 0.000 0.198 66 E C 0.884 177.493 176.600 0.015 0.000 1.024 66 E CA 0.569 56.977 56.400 0.014 0.000 0.861 66 E CB 0.172 29.878 29.700 0.009 0.000 0.788 66 E HN 0.649 nan 8.360 nan 0.000 0.521 67 D N -1.132 119.280 120.400 0.020 0.000 2.431 67 D HA 0.076 4.715 4.640 -0.001 0.000 0.213 67 D C 1.097 177.409 176.300 0.021 0.000 1.130 67 D CA 0.329 54.341 54.000 0.020 0.000 0.834 67 D CB -0.062 40.752 40.800 0.024 0.000 0.985 67 D HN 0.049 nan 8.370 nan 0.000 0.504 68 G N 1.405 110.218 108.800 0.021 0.000 2.283 68 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.280 68 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.280 68 G C 0.940 175.854 174.900 0.023 0.000 1.029 68 G CA 0.947 46.059 45.100 0.020 0.000 0.840 68 G HN 0.635 nan 8.290 nan 0.000 0.505 69 S N -1.210 114.508 115.700 0.030 0.000 2.558 69 S HA 0.393 4.862 4.470 -0.001 0.000 0.217 69 S C 2.168 176.789 174.600 0.034 0.000 0.975 69 S CA 1.113 59.333 58.200 0.033 0.000 0.912 69 S CB 0.225 63.450 63.200 0.041 0.000 0.776 69 S HN 2.284 nan 8.310 nan 0.000 0.526 70 G N 1.234 110.054 108.800 0.033 0.000 2.153 70 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.252 70 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.252 70 G C 0.188 175.112 174.900 0.041 0.000 0.994 70 G CA 0.703 45.822 45.100 0.032 0.000 0.698 70 G HN 1.476 nan 8.290 nan 0.000 0.521 71 T N -3.746 110.842 114.554 0.055 0.000 2.883 71 T HA 0.680 5.029 4.350 -0.001 0.000 0.301 71 T C -0.690 174.075 174.700 0.108 0.000 1.158 71 T CA -0.356 61.790 62.100 0.076 0.000 1.007 71 T CB 2.736 71.649 68.868 0.075 0.000 1.186 71 T HN 0.886 nan 8.240 nan 0.000 0.499 72 V N 2.995 123.004 119.914 0.157 0.000 2.398 72 V HA 0.519 4.639 4.120 -0.001 0.000 0.286 72 V C -0.210 176.085 176.094 0.335 0.000 1.026 72 V CA -0.670 61.766 62.300 0.227 0.000 0.868 72 V CB 0.961 32.959 31.823 0.292 0.000 0.982 72 V HN 1.117 nan 8.190 nan 0.000 0.443 73 D N 2.795 123.347 120.400 0.253 0.000 2.440 73 D HA 0.219 4.859 4.640 -0.001 0.000 0.258 73 D C 0.872 177.194 176.300 0.037 0.000 1.092 73 D CA -0.854 53.283 54.000 0.229 0.000 1.016 73 D CB 0.687 41.557 40.800 0.118 0.000 1.141 73 D HN 0.226 nan 8.370 nan 0.000 0.552 74 F N 0.480 120.061 119.950 -0.615 0.000 2.154 74 F HA -0.181 4.346 4.527 -0.001 0.000 0.301 74 F C 1.464 177.126 175.800 -0.230 0.000 1.087 74 F CA 1.644 59.147 58.000 -0.827 0.000 1.274 74 F CB -0.315 38.159 39.000 -0.877 0.000 1.009 74 F HN 0.260 nan 8.300 nan 0.000 0.485 75 D N 0.253 120.499 120.400 -0.257 0.000 2.097 75 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 75 D C 2.143 178.319 176.300 -0.206 0.000 0.989 75 D CA 1.723 55.558 54.000 -0.275 0.000 0.827 75 D CB -0.401 40.325 40.800 -0.123 0.000 0.966 75 D HN 0.479 nan 8.370 nan 0.000 0.456 76 E N -0.447 119.705 120.200 -0.081 0.000 2.204 76 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 76 E C 1.823 178.408 176.600 -0.024 0.000 0.989 76 E CA 0.222 56.602 56.400 -0.034 0.000 0.824 76 E CB -0.145 29.576 29.700 0.035 0.000 0.756 76 E HN 0.240 nan 8.360 nan 0.000 0.477 77 F N 1.305 121.173 119.950 -0.137 0.000 2.146 77 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 77 F C 1.783 177.432 175.800 -0.251 0.000 1.096 77 F CA 1.064 59.022 58.000 -0.071 0.000 1.275 77 F CB -0.002 39.083 39.000 0.141 0.000 1.008 77 F HN -0.099 nan 8.300 nan 0.000 0.480 78 L N -0.720 120.248 121.223 -0.425 0.000 2.131 78 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 78 L C 2.248 178.830 176.870 -0.481 0.000 1.092 78 L CA 0.703 55.197 54.840 -0.576 0.000 0.759 78 L CB -0.757 40.975 42.059 -0.545 0.000 0.903 78 L HN 0.023 nan 8.230 nan 0.000 0.435 79 V N -0.562 119.144 119.914 -0.348 0.000 2.453 79 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 79 V C 2.376 178.243 176.094 -0.380 0.000 1.048 79 V CA 1.589 63.717 62.300 -0.287 0.000 1.049 79 V CB -0.275 31.439 31.823 -0.181 0.000 0.672 79 V HN 0.436 nan 8.190 nan 0.000 0.457 80 M N -0.915 118.452 119.600 -0.388 0.000 2.117 80 M HA -0.200 4.280 4.480 -0.001 0.000 0.262 80 M C 2.241 178.267 176.300 -0.457 0.000 1.065 80 M CA 1.857 56.927 55.300 -0.383 0.000 1.114 80 M CB -0.084 32.328 32.600 -0.314 0.000 1.361 80 M HN 0.215 nan 8.290 nan 0.000 0.408 81 M N -0.526 118.690 119.600 -0.640 0.000 2.059 81 M HA -0.154 4.326 4.480 -0.001 0.000 0.259 81 M C 2.195 178.261 176.300 -0.390 0.000 1.072 81 M CA 1.403 56.340 55.300 -0.605 0.000 1.117 81 M CB -1.546 30.408 32.600 -1.076 0.000 1.320 81 M HN 0.172 nan 8.290 nan 0.000 0.408 82 V N 0.433 120.121 119.914 -0.376 0.000 2.546 82 V HA -0.275 3.845 4.120 -0.001 0.000 0.254 82 V C 2.552 178.507 176.094 -0.231 0.000 1.076 82 V CA 1.592 63.762 62.300 -0.218 0.000 1.087 82 V CB -0.752 30.984 31.823 -0.144 0.000 0.674 82 V HN 0.442 nan 8.190 nan 0.000 0.470 83 R N -0.507 119.740 120.500 -0.423 0.000 2.115 83 R HA -0.098 4.241 4.340 -0.001 0.000 0.230 83 R C 2.530 178.683 176.300 -0.246 0.000 1.111 83 R CA 1.206 56.977 56.100 -0.549 0.000 0.976 83 R CB -0.449 29.443 30.300 -0.679 0.000 0.870 83 R HN 0.514 nan 8.270 nan 0.000 0.445 84 S N 0.713 116.296 115.700 -0.195 0.000 2.433 84 S HA -0.241 4.228 4.470 -0.001 0.000 0.276 84 S C 1.216 175.784 174.600 -0.055 0.000 1.122 84 S CA 1.411 59.546 58.200 -0.107 0.000 1.277 84 S CB -0.163 62.986 63.200 -0.085 0.000 1.198 84 S HN 0.182 nan 8.310 nan 0.000 0.440 85 M N 0.000 119.583 119.600 -0.029 0.000 2.572 85 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 85 M CA 0.000 55.305 55.300 0.009 0.000 0.988 85 M CB 0.000 32.611 32.600 0.018 0.000 1.302 85 M HN 0.000 nan 8.290 nan 0.000 0.411