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_E 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 0.000 176.015 176.000 0.025 0.000 0.000 2 Q CA 0.000 55.817 55.803 0.023 0.000 0.000 2 Q CB 0.000 28.751 28.738 0.022 0.000 0.000 3 S N 1.256 116.970 115.700 0.023 0.000 2.478 3 S HA 0.774 5.244 4.470 -0.000 0.000 0.312 3 S C -0.626 173.991 174.600 0.027 0.000 1.094 3 S CA -0.569 57.647 58.200 0.026 0.000 1.081 3 S CB 0.526 63.739 63.200 0.023 0.000 1.007 3 S HN 0.290 nan 8.310 nan 0.000 0.475 4 I N 1.909 122.500 120.570 0.034 0.000 2.994 4 I HA 0.567 4.737 4.170 -0.000 0.000 0.306 4 I C -0.513 175.640 176.117 0.060 0.000 1.195 4 I CA -1.089 60.233 61.300 0.037 0.000 1.001 4 I CB 2.050 40.067 38.000 0.028 0.000 1.244 4 I HN 0.474 nan 8.210 nan 0.000 0.437 5 N N 2.137 120.877 118.700 0.067 0.000 2.513 5 N HA 0.233 4.973 4.740 -0.000 0.000 0.274 5 N C 0.676 176.275 175.510 0.148 0.000 1.189 5 N CA -0.453 52.672 53.050 0.125 0.000 0.975 5 N CB 1.324 39.878 38.487 0.112 0.000 1.157 5 N HN 0.813 nan 8.380 nan 0.000 0.465 6 F N 2.522 122.472 119.950 -0.001 0.000 2.494 6 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 6 F C 1.836 177.635 175.800 -0.002 0.000 1.106 6 F CA 0.322 58.321 58.000 -0.002 0.000 1.452 6 F CB 0.064 39.063 39.000 -0.002 0.000 1.085 6 F HN 0.411 nan 8.300 nan 0.000 0.569 7 R N 0.809 120.980 120.500 -0.550 0.000 2.062 7 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 7 R C 2.427 178.587 176.300 -0.235 0.000 1.125 7 R CA 1.853 57.637 56.100 -0.526 0.000 0.966 7 R CB -0.831 29.232 30.300 -0.395 0.000 0.861 7 R HN 0.465 nan 8.270 nan 0.000 0.433 8 T N -0.732 113.747 114.554 -0.126 0.000 2.881 8 T HA -0.051 4.299 4.350 -0.000 0.000 0.270 8 T C 2.010 176.677 174.700 -0.054 0.000 1.068 8 T CA 1.056 63.115 62.100 -0.069 0.000 1.131 8 T CB -0.195 68.654 68.868 -0.032 0.000 0.871 8 T HN 0.238 nan 8.240 nan 0.000 0.479 9 A N 2.003 124.794 122.820 -0.048 0.000 1.873 9 A HA 0.015 4.334 4.320 -0.000 0.000 0.215 9 A C 2.563 180.121 177.584 -0.044 0.000 1.186 9 A CA 1.286 53.309 52.037 -0.023 0.000 0.616 9 A CB -0.702 18.309 19.000 0.019 0.000 0.823 9 A HN 0.430 nan 8.150 nan 0.000 0.442 10 R N -1.007 119.440 120.500 -0.089 0.000 2.096 10 R HA -0.177 4.162 4.340 -0.000 0.000 0.240 10 R C 2.301 178.561 176.300 -0.068 0.000 1.139 10 R CA 1.584 57.631 56.100 -0.089 0.000 0.952 10 R CB -0.640 29.562 30.300 -0.163 0.000 0.854 10 R HN 0.550 nan 8.270 nan 0.000 0.436 11 G N -0.032 108.722 108.800 -0.076 0.000 2.421 11 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 11 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 11 G C 0.685 175.563 174.900 -0.038 0.000 1.143 11 G CA 0.349 45.416 45.100 -0.055 0.000 0.784 11 G HN 0.274 nan 8.290 nan 0.000 0.541 12 N N 0.426 119.105 118.700 -0.034 0.000 2.535 12 N HA 0.156 4.896 4.740 -0.000 0.000 0.294 12 N C 1.002 176.502 175.510 -0.016 0.000 1.408 12 N CA -0.358 52.679 53.050 -0.022 0.000 0.927 12 N CB 1.311 39.786 38.487 -0.020 0.000 1.276 12 N HN 0.111 nan 8.380 nan 0.000 0.505 13 L N 1.370 122.582 121.223 -0.017 0.000 2.046 13 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 13 L C 2.271 179.136 176.870 -0.008 0.000 1.077 13 L CA 1.775 56.608 54.840 -0.011 0.000 0.747 13 L CB -0.684 41.369 42.059 -0.011 0.000 0.896 13 L HN 0.273 nan 8.230 nan 0.000 0.432 14 S N -1.652 114.043 115.700 -0.010 0.000 2.419 14 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 14 S C 1.747 176.343 174.600 -0.006 0.000 1.016 14 S CA 1.127 59.322 58.200 -0.008 0.000 0.974 14 S CB -0.609 62.586 63.200 -0.009 0.000 0.786 14 S HN 0.630 nan 8.310 nan 0.000 0.492 15 E N 1.017 121.213 120.200 -0.007 0.000 2.047 15 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 15 E C 0.826 177.425 176.600 -0.002 0.000 0.987 15 E CA 0.708 57.105 56.400 -0.004 0.000 0.799 15 E CB -0.337 29.360 29.700 -0.005 0.000 0.752 15 E HN 0.338 nan 8.360 nan 0.000 0.449 19 N N 1.195 119.897 118.700 0.003 0.000 2.058 19 N HA -0.032 4.708 4.740 -0.000 0.000 0.191 19 N C 1.668 177.184 175.510 0.009 0.000 1.037 19 N CA 1.297 54.352 53.050 0.007 0.000 0.848 19 N CB -0.503 37.989 38.487 0.008 0.000 1.021 19 N HN 0.015 nan 8.380 nan 0.000 0.422 20 V N 1.413 121.332 119.914 0.009 0.000 2.282 20 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 20 V C 2.335 178.433 176.094 0.006 0.000 1.057 20 V CA 1.928 64.235 62.300 0.011 0.000 1.032 20 V CB -0.501 31.326 31.823 0.007 0.000 0.645 20 V HN 0.431 nan 8.190 nan 0.000 0.447 21 E N -0.111 120.090 120.200 0.002 0.000 2.150 21 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 21 E C 2.159 178.759 176.600 -0.000 0.000 0.985 21 E CA 1.084 57.484 56.400 -0.001 0.000 0.814 21 E CB -0.229 29.469 29.700 -0.003 0.000 0.752 21 E HN 0.583 nan 8.360 nan 0.000 0.466 22 A N -0.013 122.809 122.820 0.003 0.000 1.972 22 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 22 A C 1.987 179.574 177.584 0.005 0.000 1.169 22 A CA 1.709 53.749 52.037 0.004 0.000 0.635 22 A CB -0.352 18.651 19.000 0.005 0.000 0.810 22 A HN 0.526 nan 8.150 nan 0.000 0.446 23 G N -2.344 106.461 108.800 0.009 0.000 2.902 23 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.215 23 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.215 23 G C -0.068 174.846 174.900 0.024 0.000 0.976 23 G CA 0.067 45.175 45.100 0.013 0.000 0.794 23 G HN 0.294 nan 8.290 nan 0.000 0.557 24 E N 0.850 121.064 120.200 0.024 0.000 2.392 24 E HA 0.379 4.729 4.350 -0.000 0.000 0.259 24 E C -0.341 176.285 176.600 0.043 0.000 1.108 24 E CA 0.188 56.607 56.400 0.031 0.000 0.916 24 E CB 0.772 30.487 29.700 0.024 0.000 0.989 24 E HN 0.497 nan 8.360 nan 0.000 0.432 25 E N 1.189 121.422 120.200 0.054 0.000 2.267 25 E HA 0.269 4.619 4.350 -0.000 0.000 0.248 25 E C -1.066 175.567 176.600 0.056 0.000 0.899 25 E CA -0.386 56.056 56.400 0.070 0.000 0.764 25 E CB 1.688 31.449 29.700 0.102 0.000 1.227 25 E HN 0.073 nan 8.360 nan 0.000 0.421 26 V N 2.959 122.902 119.914 0.048 0.000 2.432 26 V HA 0.125 4.245 4.120 -0.000 0.000 0.275 26 V C 0.399 176.518 176.094 0.042 0.000 1.043 26 V CA -0.431 61.892 62.300 0.039 0.000 0.925 26 V CB 1.290 33.131 31.823 0.030 0.000 0.985 26 V HN 0.648 nan 8.190 nan 0.000 0.466 27 E N 4.478 124.701 120.200 0.039 0.000 2.343 27 E HA 0.480 4.830 4.350 -0.000 0.000 0.269 27 E C -1.048 175.576 176.600 0.040 0.000 1.047 27 E CA -0.482 55.941 56.400 0.038 0.000 0.874 27 E CB 0.986 30.705 29.700 0.032 0.000 1.033 27 E HN 0.606 nan 8.360 nan 0.000 0.409 28 I N 4.092 124.687 120.570 0.041 0.000 2.448 28 I HA 0.169 4.338 4.170 -0.000 0.000 0.281 28 I C -0.135 176.010 176.117 0.047 0.000 1.027 28 I CA -0.709 60.624 61.300 0.054 0.000 1.111 28 I CB 1.583 39.621 38.000 0.063 0.000 1.236 28 I HN 0.514 nan 8.210 nan 0.000 0.452 29 T N 3.287 117.873 114.554 0.055 0.000 2.928 29 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 29 T C -0.079 174.645 174.700 0.041 0.000 1.008 29 T CA -0.864 61.259 62.100 0.037 0.000 1.057 29 T CB 1.886 70.776 68.868 0.037 0.000 1.018 29 T HN 0.496 nan 8.240 nan 0.000 0.493 30 R N 0.881 121.376 120.500 -0.009 0.000 2.621 30 R HA 0.368 4.708 4.340 -0.000 0.000 0.284 30 R C -0.389 175.891 176.300 -0.033 0.000 0.998 30 R CA -0.913 55.156 56.100 -0.052 0.000 0.895 30 R CB 2.275 32.465 30.300 -0.183 0.000 1.195 30 R HN 0.602 nan 8.270 nan 0.000 0.450 31 R N 0.872 121.366 120.500 -0.011 0.000 2.421 31 R HA 0.117 4.457 4.340 -0.000 0.000 0.305 31 R C 0.866 177.153 176.300 -0.023 0.000 1.039 31 R CA 1.107 57.205 56.100 -0.004 0.000 1.003 31 R CB 0.524 30.834 30.300 0.017 0.000 0.959 31 R HN 1.052 nan 8.270 nan 0.000 0.427 32 G N 2.460 111.248 108.800 -0.020 0.000 2.241 32 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 32 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 32 G C 0.151 175.031 174.900 -0.032 0.000 0.998 32 G CA -0.231 44.855 45.100 -0.024 0.000 0.621 32 G HN 0.471 nan 8.290 nan 0.000 0.519 33 R N 0.677 121.152 120.500 -0.043 0.000 2.902 33 R HA 0.630 4.970 4.340 -0.000 0.000 0.258 33 R C -0.187 176.092 176.300 -0.035 0.000 1.071 33 R CA -0.770 55.301 56.100 -0.048 0.000 1.024 33 R CB 0.628 30.882 30.300 -0.077 0.000 1.184 33 R HN 0.440 nan 8.270 nan 0.000 0.492 34 E N 2.475 122.657 120.200 -0.031 0.000 2.266 34 E HA 0.286 4.636 4.350 -0.000 0.000 0.277 34 E C -1.782 174.806 176.600 -0.019 0.000 1.018 34 E CA -1.605 54.784 56.400 -0.020 0.000 0.840 34 E CB 0.898 30.589 29.700 -0.015 0.000 1.082 34 E HN 0.304 nan 8.360 nan 0.000 0.395 35 P HA 0.307 nan 4.420 nan 0.000 0.278 35 P C -1.199 176.105 177.300 0.007 0.000 1.266 35 P CA -0.455 62.644 63.100 -0.000 0.000 0.807 35 P CB 1.032 32.737 31.700 0.009 0.000 1.094 36 A N 0.030 122.859 122.820 0.014 0.000 2.389 36 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 36 A C -1.143 176.462 177.584 0.035 0.000 1.186 36 A CA -0.657 51.394 52.037 0.022 0.000 0.828 36 A CB 1.285 20.293 19.000 0.014 0.000 1.369 36 A HN 0.308 nan 8.150 nan 0.000 0.446 37 V N 0.916 120.857 119.914 0.045 0.000 2.623 37 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 37 V C -0.763 175.360 176.094 0.049 0.000 1.054 37 V CA -0.151 62.184 62.300 0.058 0.000 0.882 37 V CB 1.543 33.418 31.823 0.087 0.000 1.002 37 V HN 0.706 nan 8.190 nan 0.000 0.424 38 I N 3.915 124.507 120.570 0.037 0.000 2.396 38 I HA 0.826 4.995 4.170 -0.000 0.000 0.292 38 I C 0.382 176.524 176.117 0.042 0.000 0.999 38 I CA -0.135 61.176 61.300 0.018 0.000 1.310 38 I CB 1.629 39.633 38.000 0.008 0.000 1.404 38 I HN 0.771 nan 8.210 nan 0.000 0.496 39 A N 3.907 126.748 122.820 0.035 0.000 2.609 39 A HA 0.607 4.927 4.320 -0.000 0.000 0.291 39 A C -0.366 177.236 177.584 0.029 0.000 1.096 39 A CA -0.610 51.465 52.037 0.063 0.000 0.684 39 A CB 1.511 20.599 19.000 0.147 0.000 1.282 39 A HN 0.716 nan 8.150 nan 0.000 0.412 40 S N 0.434 116.149 115.700 0.024 0.000 2.560 40 S HA 0.131 4.601 4.470 -0.000 0.000 0.284 40 S C 0.942 175.556 174.600 0.023 0.000 1.327 40 S CA 0.549 58.752 58.200 0.005 0.000 1.055 40 S CB 0.827 64.023 63.200 -0.007 0.000 0.868 40 S HN 0.860 nan 8.310 nan 0.000 0.506 41 K N 2.167 122.571 120.400 0.006 0.000 2.152 41 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 41 K C 2.213 178.847 176.600 0.056 0.000 1.048 41 K CA 1.302 57.609 56.287 0.033 0.000 0.933 41 K CB -0.778 31.723 32.500 0.001 0.000 0.721 41 K HN 0.833 nan 8.250 nan 0.000 0.447 42 A N 0.748 123.572 122.820 0.007 0.000 1.877 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 42 A C 2.183 179.720 177.584 -0.079 0.000 1.186 42 A CA 2.451 54.474 52.037 -0.023 0.000 0.620 42 A CB -1.097 17.884 19.000 -0.032 0.000 0.822 42 A HN 0.591 nan 8.150 nan 0.000 0.443 43 T N -3.169 111.310 114.554 -0.125 0.000 2.851 43 T HA -0.070 4.280 4.350 -0.000 0.000 0.262 43 T C 1.744 176.171 174.700 -0.455 0.000 1.043 43 T CA 1.225 63.114 62.100 -0.351 0.000 1.140 43 T CB -0.555 68.100 68.868 -0.355 0.000 0.872 43 T HN 0.319 nan 8.240 nan 0.000 0.446 44 F N 2.644 122.439 119.950 -0.258 0.000 2.069 44 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 44 F C 2.501 178.261 175.800 -0.067 0.000 1.113 44 F CA 1.678 59.617 58.000 -0.102 0.000 1.214 44 F CB -0.225 38.761 39.000 -0.023 0.000 0.978 44 F HN 0.022 nan 8.300 nan 0.000 0.474 45 E N 0.412 120.679 120.200 0.112 0.000 2.110 45 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 45 E C 2.363 178.915 176.600 -0.079 0.000 0.988 45 E CA 1.091 57.513 56.400 0.038 0.000 0.804 45 E CB -0.612 29.138 29.700 0.082 0.000 0.745 45 E HN 0.535 nan 8.360 nan 0.000 0.458 46 A N 0.664 123.407 122.820 -0.127 0.000 1.930 46 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 46 A C 1.908 179.464 177.584 -0.047 0.000 1.175 46 A CA 1.023 52.993 52.037 -0.112 0.000 0.627 46 A CB -0.589 18.315 19.000 -0.161 0.000 0.815 46 A HN 0.171 nan 8.150 nan 0.000 0.443 47 Y N 0.029 120.232 120.300 -0.162 0.000 2.163 47 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 47 Y C 2.331 178.071 175.900 -0.266 0.000 1.136 47 Y CA 1.103 59.078 58.100 -0.209 0.000 1.147 47 Y CB -0.773 37.538 38.460 -0.249 0.000 0.987 47 Y HN 0.328 nan 8.280 nan 0.000 0.509 48 K N 0.624 120.895 120.400 -0.215 0.000 2.063 48 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 48 K C 2.327 178.837 176.600 -0.150 0.000 1.048 48 K CA 1.569 57.708 56.287 -0.247 0.000 0.928 48 K CB -0.081 32.242 32.500 -0.296 0.000 0.713 48 K HN 0.090 nan 8.250 nan 0.000 0.442 49 K N 0.369 120.706 120.400 -0.105 0.000 2.097 49 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 49 K C 1.886 178.426 176.600 -0.099 0.000 1.050 49 K CA 1.266 57.501 56.287 -0.087 0.000 0.938 49 K CB -0.109 32.366 32.500 -0.042 0.000 0.718 49 K HN 0.204 nan 8.250 nan 0.000 0.442 50 A N 1.162 123.942 122.820 -0.067 0.000 1.898 50 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 50 A C 2.368 179.884 177.584 -0.113 0.000 1.181 50 A CA 1.807 53.806 52.037 -0.063 0.000 0.620 50 A CB -0.667 18.323 19.000 -0.016 0.000 0.819 50 A HN 0.442 nan 8.150 nan 0.000 0.442 51 A N -0.441 122.300 122.820 -0.132 0.000 1.883 51 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 51 A C 2.144 179.591 177.584 -0.229 0.000 1.186 51 A CA 1.846 53.787 52.037 -0.161 0.000 0.624 51 A CB -0.666 18.240 19.000 -0.157 0.000 0.822 51 A HN 0.618 nan 8.150 nan 0.000 0.444 52 L N -0.047 121.002 121.223 -0.289 0.000 2.046 52 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 52 L C 1.736 178.185 176.870 -0.703 0.000 1.077 52 L CA 2.350 56.875 54.840 -0.526 0.000 0.747 52 L CB -0.585 41.185 42.059 -0.483 0.000 0.896 52 L HN 0.344 nan 8.230 nan 0.000 0.432 53 D N -0.195 119.978 120.400 -0.379 0.000 2.104 53 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 53 D C 2.199 178.396 176.300 -0.172 0.000 0.994 53 D CA 1.601 55.475 54.000 -0.210 0.000 0.830 53 D CB -0.255 40.505 40.800 -0.067 0.000 0.959 53 D HN 0.471 nan 8.370 nan 0.000 0.452 54 A N 0.766 123.489 122.820 -0.162 0.000 1.933 54 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 54 A C 2.111 179.608 177.584 -0.145 0.000 1.175 54 A CA 1.777 53.743 52.037 -0.118 0.000 0.628 54 A CB -0.563 18.376 19.000 -0.102 0.000 0.814 54 A HN 0.270 nan 8.150 nan 0.000 0.444 55 E N -1.189 118.866 120.200 -0.241 0.000 2.072 55 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 55 E C 1.540 178.042 176.600 -0.163 0.000 0.985 55 E CA 1.230 57.494 56.400 -0.227 0.000 0.801 55 E CB -0.171 29.341 29.700 -0.314 0.000 0.750 55 E HN 0.581 nan 8.360 nan 0.000 0.452 56 F N 0.457 120.240 119.950 -0.279 0.000 2.259 56 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 56 F C 2.310 177.706 175.800 -0.672 0.000 1.088 56 F CA 0.814 58.462 58.000 -0.587 0.000 1.358 56 F CB -1.090 37.535 39.000 -0.626 0.000 1.040 56 F HN 0.083 nan 8.300 nan 0.000 0.505 57 A N -0.109 122.639 122.820 -0.120 0.000 1.969 57 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 57 A C 2.332 179.933 177.584 0.028 0.000 1.169 57 A CA 1.809 53.849 52.037 0.007 0.000 0.635 57 A CB -0.953 18.075 19.000 0.045 0.000 0.810 57 A HN 0.386 nan 8.150 nan 0.000 0.445 58 S N -0.731 114.957 115.700 -0.019 0.000 2.446 58 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 58 S C 1.778 176.388 174.600 0.017 0.000 1.016 58 S CA 0.952 59.156 58.200 0.006 0.000 0.943 58 S CB -0.440 62.753 63.200 -0.012 0.000 0.786 58 S HN 0.348 nan 8.310 nan 0.000 0.508 59 L N 0.948 122.156 121.223 -0.025 0.000 2.027 59 L HA 0.139 4.479 4.340 -0.000 0.000 0.206 59 L C 2.029 178.975 176.870 0.126 0.000 1.074 59 L CA 1.708 56.552 54.840 0.006 0.000 0.745 59 L CB -1.073 40.953 42.059 -0.054 0.000 0.898 59 L HN 0.190 nan 8.230 nan 0.000 0.433 60 F N 0.459 120.441 119.950 0.052 0.000 2.126 60 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 60 F C 2.419 178.233 175.800 0.022 0.000 1.096 60 F CA 1.263 59.281 58.000 0.029 0.000 1.255 60 F CB -1.416 37.604 39.000 0.033 0.000 0.997 60 F HN 0.220 nan 8.300 nan 0.000 0.479 61 D N -0.407 120.121 120.400 0.213 0.000 2.104 61 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 61 D C 2.279 178.631 176.300 0.088 0.000 0.994 61 D CA 2.052 56.123 54.000 0.118 0.000 0.830 61 D CB -0.861 39.987 40.800 0.081 0.000 0.959 61 D HN 0.186 nan 8.370 nan 0.000 0.452 62 T N 0.574 115.176 114.554 0.081 0.000 2.759 62 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 62 T C 1.560 176.297 174.700 0.062 0.000 1.042 62 T CA 0.709 62.845 62.100 0.059 0.000 1.140 62 T CB -0.016 68.881 68.868 0.048 0.000 0.864 62 T HN 0.138 nan 8.240 nan 0.000 0.455 63 L N 0.797 122.073 121.223 0.089 0.000 3.062 63 L HA 0.309 4.649 4.340 -0.000 0.000 0.255 63 L C 1.335 178.242 176.870 0.062 0.000 1.274 63 L CA -0.147 54.738 54.840 0.075 0.000 1.047 63 L CB 0.232 42.347 42.059 0.093 0.000 1.402 63 L HN 0.057 nan 8.230 nan 0.000 0.550 64 D N -0.053 120.382 120.400 0.057 0.000 2.178 64 D HA -0.205 4.434 4.640 -0.000 0.000 0.201 64 D C 2.241 178.544 176.300 0.005 0.000 0.980 64 D CA 1.552 55.571 54.000 0.032 0.000 0.842 64 D CB 0.457 41.279 40.800 0.036 0.000 0.948 64 D HN 0.165 nan 8.370 nan 0.000 0.472 65 S N -1.745 113.961 115.700 0.010 0.000 2.357 65 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 65 S C 1.943 176.540 174.600 -0.005 0.000 1.031 65 S CA 1.596 59.797 58.200 0.001 0.000 0.982 65 S CB -0.452 62.752 63.200 0.006 0.000 0.853 65 S HN 0.287 nan 8.310 nan 0.000 0.458 66 T N 2.639 117.193 114.554 0.000 0.000 2.904 66 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 66 T C 1.744 176.434 174.700 -0.018 0.000 1.059 66 T CA 0.880 62.977 62.100 -0.005 0.000 1.137 66 T CB -0.370 68.500 68.868 0.004 0.000 0.879 66 T HN 0.358 nan 8.240 nan 0.000 0.467 67 N N 1.398 120.083 118.700 -0.025 0.000 2.084 67 N HA -0.043 4.696 4.740 -0.000 0.000 0.190 67 N C 1.868 177.336 175.510 -0.071 0.000 1.030 67 N CA 1.102 54.114 53.050 -0.063 0.000 0.849 67 N CB -0.136 38.288 38.487 -0.106 0.000 1.012 67 N HN 0.426 nan 8.380 nan 0.000 0.423 68 K N 0.964 121.330 120.400 -0.057 0.000 2.097 68 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 68 K C 1.900 178.477 176.600 -0.038 0.000 1.049 68 K CA 0.864 57.121 56.287 -0.050 0.000 0.933 68 K CB -0.044 32.435 32.500 -0.036 0.000 0.717 68 K HN 0.312 nan 8.250 nan 0.000 0.442 69 E N 1.024 121.206 120.200 -0.029 0.000 2.106 69 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 69 E C 1.915 178.501 176.600 -0.024 0.000 0.984 69 E CA 0.630 57.017 56.400 -0.022 0.000 0.806 69 E CB 0.097 29.787 29.700 -0.015 0.000 0.750 69 E HN 0.244 nan 8.360 nan 0.000 0.458 70 L N 0.393 121.598 121.223 -0.029 0.000 2.201 70 L HA -0.137 4.202 4.340 -0.000 0.000 0.212 70 L C 2.386 179.236 176.870 -0.034 0.000 1.105 70 L CA 0.292 55.114 54.840 -0.030 0.000 0.775 70 L CB -0.103 41.937 42.059 -0.032 0.000 0.913 70 L HN 0.092 nan 8.230 nan 0.000 0.440 71 V N -0.031 119.858 119.914 -0.042 0.000 2.392 71 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 71 V C 1.795 177.870 176.094 -0.031 0.000 1.059 71 V CA 1.699 63.974 62.300 -0.043 0.000 1.051 71 V CB -0.564 31.230 31.823 -0.049 0.000 0.658 71 V HN 0.542 nan 8.190 nan 0.000 0.455 72 N N -0.356 118.328 118.700 -0.027 0.000 2.398 72 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 72 N C 0.834 176.334 175.510 -0.017 0.000 1.122 72 N CA 0.280 53.318 53.050 -0.021 0.000 0.866 72 N CB 0.190 38.666 38.487 -0.018 0.000 0.970 72 N HN 0.549 nan 8.380 nan 0.000 0.462 73 R N 0.000 120.489 120.500 -0.018 0.000 2.786 73 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 73 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 73 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535