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 3kh2_1_F DATA FIRST_RESID 2 DATA SEQUENCE QSINFRTARG NLSEVXNNVE AGEEVEITRR GREPAVIASK ATFEAYKKAA DATA SEQUENCE LDAEFASLFD TLDSTNKELV NR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.000 2 Q C 0.000 176.013 176.000 0.021 0.000 0.000 2 Q CA 0.000 55.815 55.803 0.020 0.000 0.000 2 Q CB 0.000 28.749 28.738 0.019 0.000 0.000 3 S N 0.864 116.576 115.700 0.019 0.000 2.668 3 S HA 0.746 5.215 4.470 -0.001 0.000 0.277 3 S C -0.963 173.651 174.600 0.022 0.000 1.170 3 S CA -0.585 57.629 58.200 0.022 0.000 0.994 3 S CB 0.524 63.736 63.200 0.021 0.000 1.051 3 S HN 0.288 nan 8.310 nan 0.000 0.484 4 I N 1.566 122.152 120.570 0.026 0.000 2.934 4 I HA 0.695 4.864 4.170 -0.001 0.000 0.306 4 I C -0.614 175.530 176.117 0.045 0.000 1.110 4 I CA -1.142 60.175 61.300 0.028 0.000 1.019 4 I CB 2.003 40.014 38.000 0.018 0.000 1.227 4 I HN 0.512 nan 8.210 nan 0.000 0.434 5 N N 2.393 121.128 118.700 0.058 0.000 2.518 5 N HA 0.204 4.944 4.740 -0.001 0.000 0.283 5 N C 0.508 176.104 175.510 0.142 0.000 1.119 5 N CA -0.238 52.874 53.050 0.103 0.000 0.983 5 N CB 0.682 39.229 38.487 0.100 0.000 1.139 5 N HN 0.791 nan 8.380 nan 0.000 0.465 6 F N 3.246 123.195 119.950 -0.002 0.000 2.128 6 F HA -0.472 4.055 4.527 -0.001 0.000 0.272 6 F C 1.901 177.699 175.800 -0.003 0.000 1.090 6 F CA 2.409 60.407 58.000 -0.003 0.000 1.405 6 F CB -0.085 38.913 39.000 -0.002 0.000 0.898 6 F HN 0.638 nan 8.300 nan 0.000 0.496 7 R N -0.897 119.750 120.500 0.244 0.000 2.066 7 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 7 R C 2.054 178.354 176.300 -0.001 0.000 1.131 7 R CA 1.990 58.150 56.100 0.100 0.000 0.955 7 R CB -1.010 29.399 30.300 0.182 0.000 0.851 7 R HN 0.403 nan 8.270 nan 0.000 0.432 8 T N 1.144 115.713 114.554 0.026 0.000 2.759 8 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 8 T C 2.002 176.686 174.700 -0.027 0.000 1.042 8 T CA 1.406 63.508 62.100 0.004 0.000 1.140 8 T CB -0.276 68.602 68.868 0.016 0.000 0.864 8 T HN 0.361 nan 8.240 nan 0.000 0.455 9 A N 1.728 124.519 122.820 -0.047 0.000 1.858 9 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 9 A C 2.373 179.896 177.584 -0.103 0.000 1.190 9 A CA 1.615 53.608 52.037 -0.073 0.000 0.617 9 A CB -0.688 18.259 19.000 -0.089 0.000 0.827 9 A HN 0.376 nan 8.150 nan 0.000 0.443 10 R N -0.974 119.430 120.500 -0.160 0.000 2.113 10 R HA -0.182 4.157 4.340 -0.001 0.000 0.244 10 R C 2.195 178.440 176.300 -0.092 0.000 1.142 10 R CA 1.691 57.693 56.100 -0.163 0.000 0.953 10 R CB -0.566 29.600 30.300 -0.222 0.000 0.860 10 R HN 0.534 nan 8.270 nan 0.000 0.438 11 G N -0.748 108.012 108.800 -0.065 0.000 2.494 11 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.216 11 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.216 11 G C 0.602 175.482 174.900 -0.033 0.000 1.140 11 G CA 0.185 45.262 45.100 -0.039 0.000 0.801 11 G HN 0.277 nan 8.290 nan 0.000 0.536 12 N N 0.345 119.024 118.700 -0.035 0.000 2.480 12 N HA 0.161 4.900 4.740 -0.001 0.000 0.281 12 N C 0.992 176.483 175.510 -0.032 0.000 1.381 12 N CA -0.368 52.665 53.050 -0.027 0.000 0.903 12 N CB 1.292 39.768 38.487 -0.018 0.000 1.274 12 N HN 0.092 nan 8.380 nan 0.000 0.505 13 L N 1.367 122.565 121.223 -0.042 0.000 2.017 13 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 13 L C 2.238 179.087 176.870 -0.035 0.000 1.073 13 L CA 1.812 56.625 54.840 -0.045 0.000 0.745 13 L CB -0.778 41.247 42.059 -0.056 0.000 0.894 13 L HN 0.259 nan 8.230 nan 0.000 0.432 14 S N -1.519 114.163 115.700 -0.031 0.000 2.419 14 S HA -0.215 4.254 4.470 -0.001 0.000 0.235 14 S C 1.737 176.324 174.600 -0.021 0.000 1.019 14 S CA 1.354 59.539 58.200 -0.025 0.000 0.982 14 S CB -0.662 62.525 63.200 -0.022 0.000 0.789 14 S HN 0.640 nan 8.310 nan 0.000 0.490 15 E N 0.927 121.115 120.200 -0.019 0.000 2.076 15 E HA 0.064 4.413 4.350 -0.001 0.000 0.190 15 E C 0.780 177.371 176.600 -0.015 0.000 0.979 15 E CA 0.477 56.868 56.400 -0.015 0.000 0.807 15 E CB -0.233 29.460 29.700 -0.013 0.000 0.761 15 E HN 0.327 nan 8.360 nan 0.000 0.454 19 N N 1.307 120.003 118.700 -0.007 0.000 2.058 19 N HA -0.031 4.708 4.740 -0.001 0.000 0.191 19 N C 1.690 177.198 175.510 -0.003 0.000 1.037 19 N CA 1.332 54.380 53.050 -0.003 0.000 0.848 19 N CB -0.331 38.155 38.487 -0.002 0.000 1.021 19 N HN 0.012 nan 8.380 nan 0.000 0.422 20 V N 1.657 121.568 119.914 -0.006 0.000 2.287 20 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 20 V C 2.445 178.534 176.094 -0.009 0.000 1.053 20 V CA 1.879 64.176 62.300 -0.006 0.000 1.027 20 V CB -0.574 31.241 31.823 -0.013 0.000 0.646 20 V HN 0.295 nan 8.190 nan 0.000 0.447 21 E N 0.815 121.008 120.200 -0.012 0.000 2.153 21 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 21 E C 2.012 178.607 176.600 -0.009 0.000 0.988 21 E CA 1.619 58.011 56.400 -0.013 0.000 0.811 21 E CB -0.460 29.232 29.700 -0.013 0.000 0.746 21 E HN 0.539 nan 8.360 nan 0.000 0.466 22 A N -0.793 122.023 122.820 -0.006 0.000 2.067 22 A HA 0.219 4.538 4.320 -0.001 0.000 0.219 22 A C 1.885 179.469 177.584 -0.001 0.000 1.158 22 A CA 1.411 53.446 52.037 -0.003 0.000 0.661 22 A CB -0.382 18.617 19.000 -0.002 0.000 0.801 22 A HN 0.574 nan 8.150 nan 0.000 0.452 23 G N -1.664 107.136 108.800 -0.000 0.000 2.321 23 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.174 23 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.174 23 G C -0.155 174.753 174.900 0.013 0.000 1.008 23 G CA 0.063 45.165 45.100 0.003 0.000 0.739 23 G HN 0.440 nan 8.290 nan 0.000 0.502 24 E N 0.254 120.461 120.200 0.013 0.000 2.318 24 E HA 0.484 4.833 4.350 -0.001 0.000 0.265 24 E C -0.462 176.154 176.600 0.028 0.000 1.069 24 E CA -0.264 56.149 56.400 0.021 0.000 0.893 24 E CB 0.880 30.589 29.700 0.015 0.000 1.076 24 E HN 0.365 nan 8.360 nan 0.000 0.414 25 E N 1.309 121.533 120.200 0.040 0.000 2.437 25 E HA 0.225 4.574 4.350 -0.001 0.000 0.238 25 E C -1.270 175.356 176.600 0.044 0.000 0.969 25 E CA -0.314 56.118 56.400 0.054 0.000 0.759 25 E CB 1.548 31.301 29.700 0.088 0.000 1.283 25 E HN 0.101 nan 8.360 nan 0.000 0.416 26 V N 2.631 122.564 119.914 0.031 0.000 2.461 26 V HA 0.117 4.236 4.120 -0.001 0.000 0.275 26 V C 0.488 176.598 176.094 0.027 0.000 1.047 26 V CA -0.401 61.913 62.300 0.024 0.000 0.955 26 V CB 1.237 33.068 31.823 0.012 0.000 0.988 26 V HN 0.627 nan 8.190 nan 0.000 0.471 27 E N 4.239 124.456 120.200 0.029 0.000 2.343 27 E HA 0.437 4.787 4.350 -0.001 0.000 0.269 27 E C -1.018 175.600 176.600 0.030 0.000 1.047 27 E CA -0.528 55.891 56.400 0.031 0.000 0.874 27 E CB 1.011 30.730 29.700 0.032 0.000 1.033 27 E HN 0.613 nan 8.360 nan 0.000 0.409 28 I N 4.526 125.116 120.570 0.034 0.000 2.464 28 I HA 0.125 4.294 4.170 -0.001 0.000 0.277 28 I C 0.155 176.309 176.117 0.062 0.000 1.040 28 I CA -0.644 60.682 61.300 0.045 0.000 1.153 28 I CB 1.279 39.301 38.000 0.036 0.000 1.274 28 I HN 0.512 nan 8.210 nan 0.000 0.469 29 T N 3.034 117.626 114.554 0.064 0.000 2.868 29 T HA 0.559 4.908 4.350 -0.001 0.000 0.292 29 T C -0.122 174.628 174.700 0.084 0.000 1.028 29 T CA -0.623 61.513 62.100 0.059 0.000 1.059 29 T CB 2.009 70.902 68.868 0.042 0.000 0.991 29 T HN 0.590 nan 8.240 nan 0.000 0.531 30 R N 0.039 120.569 120.500 0.050 0.000 2.584 30 R HA 0.396 4.735 4.340 -0.001 0.000 0.276 30 R C 1.128 177.409 176.300 -0.032 0.000 1.046 30 R CA -0.895 55.217 56.100 0.021 0.000 0.906 30 R CB 1.444 31.774 30.300 0.050 0.000 1.215 30 R HN 0.797 nan 8.270 nan 0.000 0.449 31 R N 2.028 122.476 120.500 -0.088 0.000 2.096 31 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 31 R C 1.231 177.494 176.300 -0.062 0.000 1.127 31 R CA 2.273 58.327 56.100 -0.077 0.000 0.968 31 R CB -0.258 29.977 30.300 -0.108 0.000 0.861 31 R HN 0.783 nan 8.270 nan 0.000 0.440 32 G N 0.309 109.065 108.800 -0.072 0.000 2.688 32 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.211 32 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.211 32 G C 0.376 175.260 174.900 -0.026 0.000 1.399 32 G CA 0.085 45.156 45.100 -0.049 0.000 0.901 32 G HN 0.206 nan 8.290 nan 0.000 0.555 33 R N 0.720 121.211 120.500 -0.016 0.000 2.523 33 R HA 0.370 4.709 4.340 -0.001 0.000 0.229 33 R C 0.256 176.560 176.300 0.006 0.000 1.265 33 R CA -0.342 55.756 56.100 -0.003 0.000 1.081 33 R CB 0.188 30.490 30.300 0.003 0.000 1.540 33 R HN 0.647 nan 8.270 nan 0.000 0.560 34 E N 1.797 122.004 120.200 0.010 0.000 2.436 34 E HA 0.084 4.433 4.350 -0.001 0.000 0.262 34 E C -2.069 174.546 176.600 0.024 0.000 1.063 34 E CA -1.168 55.242 56.400 0.015 0.000 0.944 34 E CB -0.085 29.624 29.700 0.015 0.000 0.950 34 E HN 0.235 nan 8.360 nan 0.000 0.444 35 P HA 0.338 nan 4.420 nan 0.000 0.282 35 P C -1.236 176.087 177.300 0.038 0.000 1.287 35 P CA -0.694 62.428 63.100 0.036 0.000 0.792 35 P CB 1.070 32.790 31.700 0.034 0.000 1.163 36 A N -0.550 122.294 122.820 0.040 0.000 2.437 36 A HA 0.728 5.047 4.320 -0.001 0.000 0.292 36 A C -1.164 176.442 177.584 0.036 0.000 1.173 36 A CA -0.650 51.409 52.037 0.036 0.000 0.785 36 A CB 1.331 20.348 19.000 0.028 0.000 1.351 36 A HN 0.285 nan 8.150 nan 0.000 0.431 37 V N 0.723 120.660 119.914 0.037 0.000 2.789 37 V HA 0.448 4.567 4.120 -0.001 0.000 0.311 37 V C -0.815 175.292 176.094 0.021 0.000 1.073 37 V CA -0.237 62.089 62.300 0.043 0.000 0.921 37 V CB 1.748 33.617 31.823 0.077 0.000 1.009 37 V HN 0.705 nan 8.190 nan 0.000 0.426 38 I N 3.375 123.953 120.570 0.012 0.000 2.377 38 I HA 0.864 5.033 4.170 -0.001 0.000 0.293 38 I C 0.197 176.320 176.117 0.009 0.000 0.987 38 I CA -0.382 60.910 61.300 -0.014 0.000 1.185 38 I CB 1.738 39.723 38.000 -0.025 0.000 1.341 38 I HN 0.747 nan 8.210 nan 0.000 0.455 39 A N 3.843 126.661 122.820 -0.003 0.000 2.569 39 A HA 0.728 5.048 4.320 -0.001 0.000 0.290 39 A C -0.314 177.264 177.584 -0.011 0.000 1.136 39 A CA -0.605 51.447 52.037 0.024 0.000 0.710 39 A CB 1.627 20.687 19.000 0.099 0.000 1.303 39 A HN 0.729 nan 8.150 nan 0.000 0.413 40 S N 0.146 115.841 115.700 -0.009 0.000 2.579 40 S HA 0.177 4.646 4.470 -0.001 0.000 0.275 40 S C 0.944 175.543 174.600 -0.003 0.000 1.345 40 S CA 0.459 58.646 58.200 -0.021 0.000 1.031 40 S CB 0.911 64.096 63.200 -0.026 0.000 0.892 40 S HN 0.854 nan 8.310 nan 0.000 0.529 41 K N 1.523 121.917 120.400 -0.010 0.000 2.057 41 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 41 K C 2.287 178.917 176.600 0.049 0.000 1.049 41 K CA 1.278 57.579 56.287 0.023 0.000 0.931 41 K CB -0.843 31.656 32.500 -0.001 0.000 0.714 41 K HN 0.807 nan 8.250 nan 0.000 0.440 42 A N 0.805 123.623 122.820 -0.002 0.000 1.883 42 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 42 A C 2.241 179.774 177.584 -0.085 0.000 1.186 42 A CA 2.591 54.611 52.037 -0.028 0.000 0.624 42 A CB -1.299 17.680 19.000 -0.035 0.000 0.822 42 A HN 0.649 nan 8.150 nan 0.000 0.444 43 T N -3.420 111.050 114.554 -0.139 0.000 2.770 43 T HA -0.131 4.218 4.350 -0.001 0.000 0.263 43 T C 1.759 176.168 174.700 -0.485 0.000 1.039 43 T CA 1.423 63.303 62.100 -0.367 0.000 1.142 43 T CB -0.602 68.038 68.868 -0.381 0.000 0.868 43 T HN 0.321 nan 8.240 nan 0.000 0.435 44 F N 2.766 122.528 119.950 -0.315 0.000 2.043 44 F HA -0.118 4.408 4.527 -0.001 0.000 0.297 44 F C 2.540 178.278 175.800 -0.104 0.000 1.121 44 F CA 2.035 59.934 58.000 -0.168 0.000 1.199 44 F CB -0.356 38.602 39.000 -0.070 0.000 0.968 44 F HN 0.079 nan 8.300 nan 0.000 0.478 45 E N 0.362 120.595 120.200 0.055 0.000 2.160 45 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 45 E C 2.321 178.861 176.600 -0.101 0.000 0.991 45 E CA 1.073 57.464 56.400 -0.015 0.000 0.810 45 E CB -0.618 29.123 29.700 0.067 0.000 0.742 45 E HN 0.548 nan 8.360 nan 0.000 0.466 46 A N 0.629 123.371 122.820 -0.130 0.000 1.930 46 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 46 A C 1.849 179.428 177.584 -0.007 0.000 1.175 46 A CA 0.950 52.933 52.037 -0.090 0.000 0.627 46 A CB -0.522 18.407 19.000 -0.119 0.000 0.815 46 A HN 0.166 nan 8.150 nan 0.000 0.443 47 Y N -0.065 120.134 120.300 -0.170 0.000 2.220 47 Y HA -0.058 4.491 4.550 -0.002 0.000 0.291 47 Y C 2.258 177.993 175.900 -0.276 0.000 1.129 47 Y CA 0.971 58.946 58.100 -0.209 0.000 1.161 47 Y CB -0.756 37.568 38.460 -0.226 0.000 0.997 47 Y HN 0.337 nan 8.280 nan 0.000 0.522 48 K N 0.794 121.048 120.400 -0.243 0.000 2.152 48 K HA -0.229 4.090 4.320 -0.001 0.000 0.206 48 K C 2.198 178.698 176.600 -0.168 0.000 1.048 48 K CA 1.623 57.744 56.287 -0.277 0.000 0.933 48 K CB -0.030 32.259 32.500 -0.352 0.000 0.721 48 K HN 0.212 nan 8.250 nan 0.000 0.447 49 K N -0.217 120.112 120.400 -0.118 0.000 2.116 49 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 49 K C 1.905 178.442 176.600 -0.105 0.000 1.052 49 K CA 0.881 57.109 56.287 -0.098 0.000 0.952 49 K CB -0.052 32.418 32.500 -0.051 0.000 0.729 49 K HN 0.151 nan 8.250 nan 0.000 0.446 50 A N 1.306 124.083 122.820 -0.072 0.000 1.908 50 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 50 A C 2.342 179.853 177.584 -0.122 0.000 1.181 50 A CA 1.940 53.935 52.037 -0.071 0.000 0.627 50 A CB -0.859 18.120 19.000 -0.035 0.000 0.818 50 A HN 0.479 nan 8.150 nan 0.000 0.445 51 A N -0.685 122.048 122.820 -0.144 0.000 1.855 51 A HA 0.001 4.320 4.320 -0.001 0.000 0.215 51 A C 2.131 179.570 177.584 -0.243 0.000 1.191 51 A CA 1.686 53.622 52.037 -0.169 0.000 0.613 51 A CB -0.702 18.203 19.000 -0.159 0.000 0.829 51 A HN 0.600 nan 8.150 nan 0.000 0.442 52 L N 0.266 121.306 121.223 -0.305 0.000 2.012 52 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 52 L C 1.705 178.115 176.870 -0.766 0.000 1.073 52 L CA 2.518 57.029 54.840 -0.548 0.000 0.748 52 L CB -0.740 41.025 42.059 -0.490 0.000 0.891 52 L HN 0.357 nan 8.230 nan 0.000 0.431 53 D N -0.422 119.719 120.400 -0.432 0.000 2.149 53 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 53 D C 2.178 178.364 176.300 -0.191 0.000 0.990 53 D CA 1.521 55.370 54.000 -0.252 0.000 0.839 53 D CB -0.191 40.558 40.800 -0.085 0.000 0.948 53 D HN 0.500 nan 8.370 nan 0.000 0.460 54 A N 0.586 123.294 122.820 -0.186 0.000 1.930 54 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 54 A C 2.115 179.616 177.584 -0.139 0.000 1.175 54 A CA 1.588 53.552 52.037 -0.123 0.000 0.627 54 A CB -0.526 18.409 19.000 -0.108 0.000 0.815 54 A HN 0.240 nan 8.150 nan 0.000 0.443 55 E N -0.994 119.073 120.200 -0.223 0.000 2.058 55 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 55 E C 1.626 178.151 176.600 -0.124 0.000 0.997 55 E CA 1.460 57.744 56.400 -0.193 0.000 0.801 55 E CB -0.216 29.322 29.700 -0.270 0.000 0.746 55 E HN 0.553 nan 8.360 nan 0.000 0.450 56 F N 0.630 120.408 119.950 -0.287 0.000 2.186 56 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 56 F C 2.398 177.792 175.800 -0.677 0.000 1.090 56 F CA 0.839 58.477 58.000 -0.603 0.000 1.307 56 F CB -1.345 37.318 39.000 -0.561 0.000 1.019 56 F HN 0.101 nan 8.300 nan 0.000 0.489 57 A N -0.081 122.683 122.820 -0.094 0.000 1.908 57 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 57 A C 2.428 180.019 177.584 0.010 0.000 1.181 57 A CA 2.254 54.299 52.037 0.014 0.000 0.627 57 A CB -1.074 17.948 19.000 0.037 0.000 0.818 57 A HN 0.358 nan 8.150 nan 0.000 0.445 58 S N -0.367 115.314 115.700 -0.030 0.000 2.368 58 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 58 S C 1.837 176.439 174.600 0.003 0.000 1.029 58 S CA 1.249 59.445 58.200 -0.006 0.000 0.988 58 S CB -0.539 62.649 63.200 -0.020 0.000 0.838 58 S HN 0.424 nan 8.310 nan 0.000 0.462 59 L N 1.272 122.463 121.223 -0.053 0.000 2.013 59 L HA -0.080 4.259 4.340 -0.001 0.000 0.212 59 L C 1.943 178.875 176.870 0.104 0.000 1.073 59 L CA 1.833 56.656 54.840 -0.027 0.000 0.753 59 L CB -0.858 41.134 42.059 -0.113 0.000 0.890 59 L HN 0.155 nan 8.230 nan 0.000 0.432 60 F N 0.034 120.012 119.950 0.047 0.000 2.171 60 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 60 F C 2.358 178.170 175.800 0.020 0.000 1.090 60 F CA 1.072 59.086 58.000 0.024 0.000 1.293 60 F CB -1.386 37.630 39.000 0.027 0.000 1.013 60 F HN 0.202 nan 8.300 nan 0.000 0.486 61 D N -0.400 120.124 120.400 0.207 0.000 2.097 61 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 61 D C 2.299 178.650 176.300 0.086 0.000 0.989 61 D CA 1.946 56.016 54.000 0.116 0.000 0.827 61 D CB -0.807 40.040 40.800 0.078 0.000 0.966 61 D HN 0.148 nan 8.370 nan 0.000 0.456 62 T N 0.412 115.013 114.554 0.079 0.000 2.788 62 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 62 T C 1.507 176.244 174.700 0.063 0.000 1.044 62 T CA 0.721 62.855 62.100 0.058 0.000 1.139 62 T CB -0.067 68.829 68.868 0.046 0.000 0.867 62 T HN 0.137 nan 8.240 nan 0.000 0.454 63 L N 0.977 122.254 121.223 0.091 0.000 2.984 63 L HA 0.291 4.630 4.340 -0.001 0.000 0.246 63 L C 1.365 178.273 176.870 0.063 0.000 1.268 63 L CA -0.171 54.716 54.840 0.078 0.000 1.054 63 L CB 0.109 42.227 42.059 0.099 0.000 1.393 63 L HN 0.059 nan 8.230 nan 0.000 0.532 64 D N 0.232 120.666 120.400 0.057 0.000 2.117 64 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 64 D C 2.145 178.448 176.300 0.005 0.000 0.987 64 D CA 1.480 55.500 54.000 0.032 0.000 0.829 64 D CB 0.452 41.273 40.800 0.037 0.000 0.961 64 D HN 0.138 nan 8.370 nan 0.000 0.460 65 S N -1.001 114.705 115.700 0.009 0.000 2.348 65 S HA -0.138 4.331 4.470 -0.001 0.000 0.221 65 S C 2.065 176.662 174.600 -0.006 0.000 1.033 65 S CA 1.607 59.807 58.200 0.001 0.000 1.010 65 S CB -0.623 62.580 63.200 0.005 0.000 0.891 65 S HN 0.336 nan 8.310 nan 0.000 0.442 66 T N 2.773 117.327 114.554 -0.001 0.000 2.867 66 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 66 T C 1.734 176.422 174.700 -0.019 0.000 1.057 66 T CA 0.794 62.891 62.100 -0.005 0.000 1.136 66 T CB -0.356 68.514 68.868 0.004 0.000 0.874 66 T HN 0.283 nan 8.240 nan 0.000 0.466 67 N N 1.205 119.889 118.700 -0.027 0.000 2.084 67 N HA -0.055 4.685 4.740 -0.001 0.000 0.190 67 N C 1.906 177.372 175.510 -0.073 0.000 1.030 67 N CA 1.140 54.150 53.050 -0.067 0.000 0.849 67 N CB -0.115 38.306 38.487 -0.110 0.000 1.012 67 N HN 0.425 nan 8.380 nan 0.000 0.423 68 K N 1.012 121.378 120.400 -0.056 0.000 2.063 68 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 68 K C 1.953 178.530 176.600 -0.039 0.000 1.048 68 K CA 1.011 57.268 56.287 -0.049 0.000 0.928 68 K CB -0.064 32.416 32.500 -0.034 0.000 0.713 68 K HN 0.295 nan 8.250 nan 0.000 0.442 69 E N 1.005 121.187 120.200 -0.030 0.000 2.047 69 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 69 E C 1.918 178.503 176.600 -0.026 0.000 0.987 69 E CA 0.786 57.173 56.400 -0.023 0.000 0.799 69 E CB 0.027 29.717 29.700 -0.016 0.000 0.752 69 E HN 0.204 nan 8.360 nan 0.000 0.449 70 L N 0.594 121.798 121.223 -0.031 0.000 2.261 70 L HA -0.177 4.162 4.340 -0.001 0.000 0.216 70 L C 2.388 179.236 176.870 -0.036 0.000 1.114 70 L CA 0.365 55.187 54.840 -0.031 0.000 0.777 70 L CB -0.241 41.798 42.059 -0.034 0.000 0.910 70 L HN 0.123 nan 8.230 nan 0.000 0.440 71 V N -0.209 119.679 119.914 -0.044 0.000 2.392 71 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 71 V C 1.528 177.603 176.094 -0.032 0.000 1.059 71 V CA 1.683 63.957 62.300 -0.044 0.000 1.051 71 V CB -0.514 31.280 31.823 -0.049 0.000 0.658 71 V HN 0.560 nan 8.190 nan 0.000 0.455 72 N N -0.278 118.406 118.700 -0.027 0.000 2.251 72 N HA 0.128 4.868 4.740 -0.001 0.000 0.217 72 N C 0.578 176.077 175.510 -0.017 0.000 1.124 72 N CA 0.062 53.100 53.050 -0.021 0.000 0.843 72 N CB 0.385 38.861 38.487 -0.019 0.000 1.024 72 N HN 0.390 nan 8.380 nan 0.000 0.501 73 R N 0.000 120.489 120.500 -0.018 0.000 2.786 73 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 73 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 73 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535