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 3a1m_1_F DATA FIRST_RESID 17 DATA SEQUENCE EGNGTILVKG NVTIIVEGNA DITVKGDATT LVEGNQTNTV NGNLSWKVAG DATA SEQUENCE TVDWDVGGDW TEKMASMSSI SSGQYTIDGS RIDIG 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.599 176.600 -0.001 0.000 1.382 17 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 17 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 18 G N 0.665 109.464 108.800 -0.001 0.000 2.909 18 G HA2 -0.230 3.745 3.960 0.025 0.000 0.198 18 G HA3 -0.230 3.745 3.960 0.025 0.000 0.198 18 G C -0.010 174.889 174.900 -0.001 0.000 1.124 18 G CA -0.125 44.975 45.100 -0.001 0.000 0.796 18 G HN 0.305 nan 8.290 nan 0.000 0.489 19 N N 0.678 119.377 118.700 -0.001 0.000 2.434 19 N HA 0.516 5.271 4.740 0.025 0.000 0.266 19 N C 0.525 176.034 175.510 -0.001 0.000 1.223 19 N CA 0.201 53.250 53.050 -0.001 0.000 0.972 19 N CB 0.851 39.337 38.487 -0.002 0.000 1.207 19 N HN 0.531 nan 8.380 nan 0.000 0.525 20 G N -0.829 107.970 108.800 -0.001 0.000 2.420 20 G HA2 0.190 4.165 3.960 0.025 0.000 0.284 20 G HA3 0.190 4.165 3.960 0.025 0.000 0.284 20 G C -0.253 174.646 174.900 -0.001 0.000 1.177 20 G CA -0.445 44.654 45.100 -0.001 0.000 0.841 20 G HN 0.355 nan 8.290 nan 0.000 0.527 21 T N 1.225 115.778 114.554 -0.001 0.000 2.867 21 T HA -0.043 4.322 4.350 0.025 0.000 0.290 21 T C 0.732 175.432 174.700 -0.001 0.000 1.025 21 T CA 0.872 62.971 62.100 -0.001 0.000 1.146 21 T CB -0.068 68.800 68.868 -0.001 0.000 1.024 21 T HN 0.233 nan 8.240 nan 0.000 0.519 22 I N 4.498 125.067 120.570 -0.001 0.000 2.312 22 I HA 0.362 4.547 4.170 0.025 0.000 0.291 22 I C 0.098 176.214 176.117 -0.001 0.000 1.031 22 I CA -0.246 61.053 61.300 -0.001 0.000 1.293 22 I CB 0.754 38.753 38.000 -0.002 0.000 1.403 22 I HN 0.392 nan 8.210 nan 0.000 0.484 23 L N 7.749 128.972 121.223 -0.001 0.000 2.341 23 L HA 0.606 4.960 4.340 0.025 0.000 0.278 23 L C -0.948 175.922 176.870 -0.001 0.000 1.005 23 L CA -0.650 54.190 54.840 -0.001 0.000 0.818 23 L CB 1.658 43.717 42.059 -0.001 0.000 1.259 23 L HN 0.262 nan 8.230 nan 0.000 0.418 24 V N 4.844 124.758 119.914 -0.000 0.000 2.370 24 V HA 0.280 4.415 4.120 0.025 0.000 0.283 24 V C 0.196 176.289 176.094 -0.000 0.000 1.023 24 V CA -0.668 61.632 62.300 -0.000 0.000 0.857 24 V CB 1.356 33.178 31.823 -0.000 0.000 0.985 24 V HN 0.647 nan 8.190 nan 0.000 0.443 25 K N 4.076 124.476 120.400 -0.000 0.000 2.751 25 K HA 0.543 4.878 4.320 0.025 0.000 0.252 25 K C 0.629 177.229 176.600 -0.000 0.000 1.277 25 K CA 0.364 56.651 56.287 -0.000 0.000 1.226 25 K CB 0.114 32.614 32.500 -0.000 0.000 1.658 25 K HN 1.032 nan 8.250 nan 0.000 0.303 26 G N 0.421 109.221 108.800 0.000 0.000 2.347 26 G HA2 -0.140 3.835 3.960 0.025 0.000 0.224 26 G HA3 -0.140 3.835 3.960 0.025 0.000 0.224 26 G C -1.375 173.526 174.900 0.000 0.000 1.318 26 G CA -0.978 44.122 45.100 0.000 0.000 1.016 26 G HN 0.289 nan 8.290 nan 0.000 0.469 27 N N -0.722 117.978 118.700 0.000 0.000 2.445 27 N HA 0.583 5.338 4.740 0.025 0.000 0.264 27 N C -0.765 174.745 175.510 0.000 0.000 1.227 27 N CA -0.120 52.930 53.050 0.000 0.000 0.963 27 N CB 1.920 40.407 38.487 0.000 0.000 1.188 27 N HN 0.755 nan 8.380 nan 0.000 0.491 28 V N 0.308 120.222 119.914 0.000 0.000 2.638 28 V HA 0.480 4.615 4.120 0.025 0.000 0.306 28 V C -1.067 175.027 176.094 -0.000 0.000 1.052 28 V CA -0.323 61.977 62.300 -0.000 0.000 0.885 28 V CB 1.763 33.586 31.823 -0.000 0.000 0.999 28 V HN 0.694 nan 8.190 nan 0.000 0.424 29 T N 8.139 122.692 114.554 -0.001 0.000 2.809 29 T HA 0.646 5.011 4.350 0.025 0.000 0.284 29 T C -0.574 174.125 174.700 -0.002 0.000 0.992 29 T CA -0.133 61.966 62.100 -0.001 0.000 0.957 29 T CB 0.953 69.820 68.868 -0.001 0.000 0.942 29 T HN 0.509 nan 8.240 nan 0.000 0.439 30 I N 3.862 124.431 120.570 -0.002 0.000 2.466 30 I HA 0.528 4.713 4.170 0.025 0.000 0.289 30 I C -0.707 175.407 176.117 -0.004 0.000 1.026 30 I CA -0.947 60.351 61.300 -0.003 0.000 1.078 30 I CB 1.954 39.951 38.000 -0.004 0.000 1.249 30 I HN 0.464 nan 8.210 nan 0.000 0.429 31 I N 6.343 126.910 120.570 -0.004 0.000 2.436 31 I HA 0.391 4.576 4.170 0.025 0.000 0.289 31 I C -0.652 175.461 176.117 -0.006 0.000 1.010 31 I CA -0.889 60.408 61.300 -0.005 0.000 1.098 31 I CB 2.249 40.246 38.000 -0.004 0.000 1.266 31 I HN 0.169 nan 8.210 nan 0.000 0.434 32 V N 6.352 126.261 119.914 -0.007 0.000 2.347 32 V HA 0.209 4.344 4.120 0.025 0.000 0.280 32 V C 0.822 176.911 176.094 -0.008 0.000 1.021 32 V CA -0.321 61.974 62.300 -0.008 0.000 0.847 32 V CB 1.324 33.140 31.823 -0.011 0.000 0.990 32 V HN 0.789 nan 8.190 nan 0.000 0.444 33 E N 2.974 123.169 120.200 -0.007 0.000 2.158 33 E HA 0.029 4.393 4.350 0.025 0.000 0.191 33 E C 1.467 178.062 176.600 -0.008 0.000 0.982 33 E CA 0.995 57.391 56.400 -0.007 0.000 0.823 33 E CB 0.307 30.003 29.700 -0.005 0.000 0.766 33 E HN 0.878 nan 8.360 nan 0.000 0.468 34 G N 0.543 109.337 108.800 -0.009 0.000 3.227 34 G HA2 0.119 4.094 3.960 0.025 0.000 0.171 34 G HA3 0.119 4.094 3.960 0.025 0.000 0.171 34 G C 0.068 174.960 174.900 -0.012 0.000 1.463 34 G CA -0.472 44.622 45.100 -0.010 0.000 1.016 34 G HN -0.016 nan 8.290 nan 0.000 0.594 35 N N 0.374 119.065 118.700 -0.014 0.000 2.489 35 N HA 0.568 5.323 4.740 0.025 0.000 0.284 35 N C -0.576 174.923 175.510 -0.019 0.000 1.158 35 N CA -0.157 52.882 53.050 -0.018 0.000 0.965 35 N CB 1.770 40.246 38.487 -0.018 0.000 1.195 35 N HN 0.555 nan 8.380 nan 0.000 0.506 36 A N 0.764 123.569 122.820 -0.024 0.000 2.311 36 A HA 0.416 4.751 4.320 0.025 0.000 0.306 36 A C -1.169 176.397 177.584 -0.030 0.000 1.189 36 A CA -0.745 51.277 52.037 -0.025 0.000 0.791 36 A CB 0.620 19.605 19.000 -0.026 0.000 1.172 36 A HN 0.522 nan 8.150 nan 0.000 0.481 37 D N 3.034 123.418 120.400 -0.027 0.000 2.481 37 D HA 0.441 5.096 4.640 0.025 0.000 0.246 37 D C -0.754 175.530 176.300 -0.026 0.000 1.109 37 D CA 0.173 54.155 54.000 -0.029 0.000 0.845 37 D CB 1.737 42.522 40.800 -0.024 0.000 1.160 37 D HN 0.455 nan 8.370 nan 0.000 0.534 38 I N 1.341 121.892 120.570 -0.032 0.000 2.433 38 I HA 0.285 4.470 4.170 0.025 0.000 0.292 38 I C -0.028 176.074 176.117 -0.025 0.000 1.001 38 I CA -0.417 60.867 61.300 -0.026 0.000 1.119 38 I CB 2.140 40.123 38.000 -0.028 0.000 1.289 38 I HN 0.023 nan 8.210 nan 0.000 0.438 39 T N 5.257 119.801 114.554 -0.017 0.000 2.848 39 T HA 0.497 4.862 4.350 0.025 0.000 0.285 39 T C -0.545 174.150 174.700 -0.009 0.000 0.995 39 T CA -0.470 61.621 62.100 -0.014 0.000 0.970 39 T CB 2.209 71.070 68.868 -0.011 0.000 0.976 39 T HN 0.189 nan 8.240 nan 0.000 0.441 40 V N 4.312 124.222 119.914 -0.006 0.000 2.407 40 V HA 0.357 4.492 4.120 0.025 0.000 0.291 40 V C 0.871 176.964 176.094 -0.001 0.000 1.018 40 V CA -0.715 61.583 62.300 -0.003 0.000 0.842 40 V CB 1.712 33.535 31.823 -0.001 0.000 0.996 40 V HN 0.830 nan 8.190 nan 0.000 0.426 41 K N 2.588 122.987 120.400 -0.001 0.000 2.262 41 K HA 0.158 4.493 4.320 0.025 0.000 0.200 41 K C 1.403 178.004 176.600 0.001 0.000 1.049 41 K CA 0.876 57.163 56.287 -0.000 0.000 0.979 41 K CB 0.422 32.922 32.500 -0.001 0.000 0.773 41 K HN 0.825 nan 8.250 nan 0.000 0.474 42 G N 0.960 109.760 108.800 0.000 0.000 3.137 42 G HA2 0.048 4.023 3.960 0.025 0.000 0.163 42 G HA3 0.048 4.023 3.960 0.025 0.000 0.163 42 G C -0.415 174.486 174.900 0.001 0.000 1.602 42 G CA -0.325 44.776 45.100 0.000 0.000 1.067 42 G HN -0.013 nan 8.290 nan 0.000 0.568 43 D N 0.310 120.710 120.400 0.000 0.000 2.217 43 D HA 0.580 5.235 4.640 0.025 0.000 0.248 43 D C -0.249 176.051 176.300 0.001 0.000 1.008 43 D CA -0.003 53.997 54.000 0.000 0.000 0.914 43 D CB 1.866 42.664 40.800 -0.003 0.000 1.182 43 D HN 0.432 nan 8.370 nan 0.000 0.451 44 A N 0.930 123.752 122.820 0.003 0.000 2.318 44 A HA 0.617 4.952 4.320 0.025 0.000 0.317 44 A C -0.460 177.124 177.584 -0.000 0.000 1.159 44 A CA -0.560 51.480 52.037 0.004 0.000 0.799 44 A CB 0.978 19.984 19.000 0.011 0.000 1.194 44 A HN 0.375 nan 8.150 nan 0.000 0.479 45 T N 2.193 116.746 114.554 -0.003 0.000 2.812 45 T HA 0.632 4.997 4.350 0.025 0.000 0.282 45 T C -0.315 174.382 174.700 -0.004 0.000 0.990 45 T CA -0.240 61.856 62.100 -0.007 0.000 0.960 45 T CB 1.465 70.328 68.868 -0.009 0.000 0.948 45 T HN 0.579 nan 8.240 nan 0.000 0.438 46 T N 3.438 117.989 114.554 -0.006 0.000 2.863 46 T HA 0.696 5.061 4.350 0.025 0.000 0.285 46 T C -1.201 173.496 174.700 -0.005 0.000 1.009 46 T CA -0.655 61.445 62.100 -0.001 0.000 0.989 46 T CB 1.444 70.316 68.868 0.007 0.000 1.004 46 T HN 0.434 nan 8.240 nan 0.000 0.455 47 L N 3.414 124.636 121.223 -0.002 0.000 2.436 47 L HA 0.819 5.174 4.340 0.025 0.000 0.268 47 L C -1.656 175.215 176.870 0.002 0.000 0.974 47 L CA -0.608 54.230 54.840 -0.002 0.000 0.826 47 L CB 1.875 43.932 42.059 -0.003 0.000 1.291 47 L HN 0.463 nan 8.230 nan 0.000 0.406 48 V N 5.385 125.301 119.914 0.003 0.000 2.443 48 V HA 0.399 4.534 4.120 0.025 0.000 0.293 48 V C 0.664 176.761 176.094 0.006 0.000 1.021 48 V CA -0.391 61.913 62.300 0.006 0.000 0.848 48 V CB 1.318 33.146 31.823 0.009 0.000 0.998 48 V HN 0.901 nan 8.190 nan 0.000 0.424 49 E N 2.925 123.128 120.200 0.005 0.000 2.216 49 E HA 0.025 4.390 4.350 0.025 0.000 0.192 49 E C 1.367 177.970 176.600 0.005 0.000 0.988 49 E CA 1.008 57.411 56.400 0.005 0.000 0.834 49 E CB 0.455 30.157 29.700 0.004 0.000 0.772 49 E HN 0.844 nan 8.360 nan 0.000 0.479 50 G N 0.937 109.740 108.800 0.005 0.000 2.882 50 G HA2 0.119 4.094 3.960 0.025 0.000 0.164 50 G HA3 0.119 4.094 3.960 0.025 0.000 0.164 50 G C 0.115 175.018 174.900 0.005 0.000 1.429 50 G CA -0.511 44.592 45.100 0.005 0.000 1.059 50 G HN -0.011 nan 8.290 nan 0.000 0.581 51 N N 0.214 118.916 118.700 0.004 0.000 2.508 51 N HA 0.329 5.084 4.740 0.025 0.000 0.285 51 N C -0.643 174.871 175.510 0.007 0.000 1.144 51 N CA -0.186 52.866 53.050 0.004 0.000 0.978 51 N CB 1.921 40.407 38.487 -0.000 0.000 1.180 51 N HN 0.526 nan 8.380 nan 0.000 0.484 52 Q N 0.287 120.093 119.800 0.009 0.000 2.333 52 Q HA 0.411 4.765 4.340 0.025 0.000 0.268 52 Q C -1.461 174.547 176.000 0.014 0.000 1.007 52 Q CA -0.516 55.296 55.803 0.015 0.000 0.810 52 Q CB 0.978 29.731 28.738 0.025 0.000 1.264 52 Q HN 0.443 nan 8.270 nan 0.000 0.452 53 T N 4.006 118.568 114.554 0.014 0.000 2.809 53 T HA 0.506 4.871 4.350 0.025 0.000 0.284 53 T C -0.981 173.731 174.700 0.020 0.000 0.992 53 T CA -0.814 61.293 62.100 0.011 0.000 0.957 53 T CB 0.682 69.552 68.868 0.004 0.000 0.942 53 T HN 0.517 nan 8.240 nan 0.000 0.439 54 N N 2.011 120.728 118.700 0.029 0.000 2.354 54 N HA 0.537 5.292 4.740 0.025 0.000 0.287 54 N C -0.974 174.555 175.510 0.033 0.000 1.016 54 N CA -0.486 52.588 53.050 0.039 0.000 0.871 54 N CB 2.087 40.617 38.487 0.072 0.000 1.299 54 N HN 0.454 nan 8.380 nan 0.000 0.482 55 T N 0.691 115.260 114.554 0.024 0.000 2.824 55 T HA 0.508 4.873 4.350 0.025 0.000 0.282 55 T C -0.400 174.310 174.700 0.017 0.000 0.993 55 T CA -0.491 61.620 62.100 0.019 0.000 0.967 55 T CB 1.553 70.428 68.868 0.011 0.000 0.960 55 T HN 0.044 nan 8.240 nan 0.000 0.441 56 V N 3.966 123.892 119.914 0.020 0.000 2.443 56 V HA 0.335 4.470 4.120 0.025 0.000 0.293 56 V C 0.377 176.478 176.094 0.012 0.000 1.021 56 V CA -0.857 61.451 62.300 0.013 0.000 0.848 56 V CB 1.775 33.609 31.823 0.018 0.000 0.998 56 V HN 0.791 nan 8.190 nan 0.000 0.424 57 N N 2.945 121.649 118.700 0.006 0.000 2.424 57 N HA 0.062 4.817 4.740 0.025 0.000 0.178 57 N C 1.097 176.611 175.510 0.006 0.000 1.060 57 N CA 0.883 53.937 53.050 0.006 0.000 0.901 57 N CB 0.791 39.280 38.487 0.004 0.000 0.979 57 N HN 0.783 nan 8.380 nan 0.000 0.451 58 G N 0.296 109.099 108.800 0.004 0.000 3.329 58 G HA2 0.173 4.148 3.960 0.025 0.000 0.180 58 G HA3 0.173 4.148 3.960 0.025 0.000 0.180 58 G C 0.004 174.910 174.900 0.010 0.000 1.640 58 G CA -0.215 44.887 45.100 0.004 0.000 1.018 58 G HN 0.078 nan 8.290 nan 0.000 0.581 59 N N -0.410 118.295 118.700 0.007 0.000 2.417 59 N HA 0.503 5.258 4.740 0.025 0.000 0.300 59 N C -1.438 174.077 175.510 0.008 0.000 1.102 59 N CA -0.441 52.619 53.050 0.016 0.000 0.886 59 N CB 2.440 40.937 38.487 0.016 0.000 1.203 59 N HN 0.257 nan 8.380 nan 0.000 0.496 60 L N 0.507 121.750 121.223 0.033 0.000 2.313 60 L HA 0.541 4.896 4.340 0.025 0.000 0.283 60 L C -0.392 176.509 176.870 0.052 0.000 1.013 60 L CA -0.134 54.721 54.840 0.025 0.000 0.816 60 L CB 1.476 43.596 42.059 0.103 0.000 1.236 60 L HN 0.479 nan 8.230 nan 0.000 0.419 61 S N 4.290 119.963 115.700 -0.045 0.000 2.594 61 S HA 0.689 5.174 4.470 0.025 0.000 0.296 61 S C -1.873 172.665 174.600 -0.103 0.000 1.124 61 S CA -0.406 57.797 58.200 0.006 0.000 1.011 61 S CB 0.539 63.732 63.200 -0.011 0.000 1.016 61 S HN 0.547 nan 8.310 nan 0.000 0.485 62 W N 3.218 124.551 121.300 0.055 0.000 2.656 62 W HA 0.585 5.254 4.660 0.015 0.000 0.327 62 W C -0.182 176.365 176.519 0.047 0.000 1.041 62 W CA -0.655 56.724 57.345 0.055 0.000 1.229 62 W CB 1.561 31.070 29.460 0.083 0.000 1.397 62 W HN 0.566 nan 8.180 nan 0.000 0.479 63 K N 2.667 123.219 120.400 0.253 0.000 2.507 63 K HA 0.709 5.044 4.320 0.025 0.000 0.252 63 K C -1.894 174.806 176.600 0.166 0.000 0.943 63 K CA -0.547 55.841 56.287 0.168 0.000 0.808 63 K CB 1.515 34.070 32.500 0.093 0.000 1.142 63 K HN 0.353 nan 8.250 nan 0.000 0.426 64 V N 4.008 124.007 119.914 0.141 0.000 2.524 64 V HA 0.324 4.459 4.120 0.025 0.000 0.297 64 V C 0.640 176.776 176.094 0.070 0.000 1.035 64 V CA -0.496 61.873 62.300 0.115 0.000 0.867 64 V CB 1.346 33.233 31.823 0.108 0.000 1.004 64 V HN 1.010 nan 8.190 nan 0.000 0.426 65 A N 3.730 126.582 122.820 0.053 0.000 1.968 65 A HA 0.288 4.623 4.320 0.025 0.000 0.217 65 A C 1.497 179.097 177.584 0.027 0.000 1.169 65 A CA 1.591 53.650 52.037 0.037 0.000 0.638 65 A CB -0.268 18.750 19.000 0.029 0.000 0.812 65 A HN 0.964 nan 8.150 nan 0.000 0.446 66 G N -1.210 107.603 108.800 0.022 0.000 3.075 66 G HA2 0.443 4.418 3.960 0.025 0.000 0.156 66 G HA3 0.443 4.418 3.960 0.025 0.000 0.156 66 G C 0.300 175.203 174.900 0.006 0.000 1.403 66 G CA 0.528 45.634 45.100 0.010 0.000 1.033 66 G HN 0.553 nan 8.290 nan 0.000 0.589 67 T N -2.525 112.025 114.554 -0.007 0.000 2.927 67 T HA 0.616 4.981 4.350 0.025 0.000 0.281 67 T C -0.684 173.997 174.700 -0.031 0.000 0.998 67 T CA -0.634 61.457 62.100 -0.015 0.000 1.019 67 T CB 1.861 70.716 68.868 -0.021 0.000 1.061 67 T HN 0.338 nan 8.240 nan 0.000 0.518 68 V N 1.372 121.267 119.914 -0.032 0.000 2.487 68 V HA 0.562 4.697 4.120 0.025 0.000 0.298 68 V C -0.842 175.225 176.094 -0.045 0.000 1.028 68 V CA -0.658 61.601 62.300 -0.068 0.000 0.860 68 V CB 1.532 33.344 31.823 -0.018 0.000 0.991 68 V HN 1.115 nan 8.190 nan 0.000 0.427 69 D N 3.207 123.533 120.400 -0.124 0.000 2.649 69 D HA 0.598 5.253 4.640 0.025 0.000 0.249 69 D C -1.594 174.638 176.300 -0.113 0.000 1.112 69 D CA -0.213 53.756 54.000 -0.051 0.000 0.850 69 D CB 1.478 42.248 40.800 -0.051 0.000 1.399 69 D HN 0.397 nan 8.370 nan 0.000 0.503 70 W N 2.383 123.675 121.300 -0.013 0.000 2.683 70 W HA 0.352 5.025 4.660 0.021 0.000 0.329 70 W C -0.843 175.701 176.519 0.042 0.000 1.037 70 W CA -0.795 56.578 57.345 0.046 0.000 1.232 70 W CB 1.848 31.398 29.460 0.151 0.000 1.390 70 W HN 0.202 nan 8.180 nan 0.000 0.465 71 D N 2.879 123.433 120.400 0.258 0.000 2.462 71 D HA 0.462 5.117 4.640 0.025 0.000 0.245 71 D C -1.568 174.850 176.300 0.197 0.000 1.122 71 D CA -0.315 53.787 54.000 0.171 0.000 0.864 71 D CB 1.373 42.226 40.800 0.089 0.000 1.098 71 D HN 0.069 nan 8.370 nan 0.000 0.541 72 V N 3.767 123.807 119.914 0.210 0.000 2.409 72 V HA 0.500 4.635 4.120 0.025 0.000 0.291 72 V C 1.519 177.689 176.094 0.126 0.000 1.020 72 V CA -0.458 61.964 62.300 0.202 0.000 0.848 72 V CB 1.704 33.702 31.823 0.292 0.000 0.990 72 V HN 0.678 nan 8.190 nan 0.000 0.430 73 G N 3.259 112.115 108.800 0.092 0.000 2.403 73 G HA2 0.171 4.146 3.960 0.025 0.000 0.216 73 G HA3 0.171 4.146 3.960 0.025 0.000 0.216 73 G C 0.745 175.680 174.900 0.058 0.000 1.154 73 G CA 0.837 45.975 45.100 0.063 0.000 0.784 73 G HN 0.875 nan 8.290 nan 0.000 0.538 74 G N -0.621 108.216 108.800 0.061 0.000 3.008 74 G HA2 0.472 4.447 3.960 0.025 0.000 0.181 74 G HA3 0.472 4.447 3.960 0.025 0.000 0.181 74 G C -1.196 173.746 174.900 0.070 0.000 1.309 74 G CA -0.404 44.726 45.100 0.050 0.000 1.009 74 G HN 0.052 nan 8.290 nan 0.000 0.584 75 D N -0.763 119.671 120.400 0.057 0.000 2.344 75 D HA 0.240 4.895 4.640 0.025 0.000 0.244 75 D C -0.678 175.694 176.300 0.121 0.000 1.134 75 D CA 0.080 54.128 54.000 0.081 0.000 0.930 75 D CB 1.084 41.916 40.800 0.052 0.000 1.175 75 D HN 0.249 nan 8.370 nan 0.000 0.437 76 W N 2.244 123.510 121.300 -0.057 0.000 2.532 76 W HA 0.385 5.055 4.660 0.017 0.000 0.321 76 W C -1.044 175.427 176.519 -0.080 0.000 1.037 76 W CA -0.722 56.567 57.345 -0.093 0.000 1.220 76 W CB 1.146 30.520 29.460 -0.143 0.000 1.361 76 W HN 0.294 nan 8.180 nan 0.000 0.468 77 T N 2.252 116.850 114.554 0.074 0.000 2.886 77 T HA 0.691 5.056 4.350 0.025 0.000 0.292 77 T C -0.863 173.866 174.700 0.048 0.000 1.012 77 T CA -0.739 61.418 62.100 0.095 0.000 0.982 77 T CB 2.552 71.426 68.868 0.011 0.000 1.018 77 T HN 0.523 nan 8.240 nan 0.000 0.451 78 E N 1.357 121.628 120.200 0.118 0.000 2.372 78 E HA 0.619 4.984 4.350 0.025 0.000 0.279 78 E C -1.700 174.939 176.600 0.065 0.000 0.946 78 E CA -1.271 55.184 56.400 0.091 0.000 0.769 78 E CB 2.101 31.936 29.700 0.225 0.000 1.230 78 E HN 0.601 nan 8.360 nan 0.000 0.442 79 K N 2.580 123.005 120.400 0.041 0.000 2.469 79 K HA 0.609 4.944 4.320 0.025 0.000 0.254 79 K C -0.589 176.031 176.600 0.034 0.000 0.939 79 K CA -0.942 55.365 56.287 0.033 0.000 0.812 79 K CB 2.162 34.675 32.500 0.020 0.000 1.301 79 K HN 0.685 nan 8.250 nan 0.000 0.433 80 M N -0.921 118.698 119.600 0.032 0.000 2.682 80 M HA 0.453 4.948 4.480 0.025 0.000 0.272 80 M C -0.579 175.737 176.300 0.026 0.000 1.232 80 M CA -0.675 54.644 55.300 0.033 0.000 0.849 80 M CB 1.245 33.871 32.600 0.043 0.000 1.695 80 M HN 0.575 nan 8.290 nan 0.000 0.481 81 A N 1.233 124.068 122.820 0.025 0.000 1.968 81 A HA 0.269 4.604 4.320 0.025 0.000 0.217 81 A C 0.962 178.557 177.584 0.018 0.000 1.169 81 A CA 1.819 53.867 52.037 0.019 0.000 0.638 81 A CB -0.371 18.640 19.000 0.018 0.000 0.812 81 A HN 1.272 nan 8.150 nan 0.000 0.446 82 S N -2.831 112.882 115.700 0.021 0.000 2.588 82 S HA 0.648 5.133 4.470 0.025 0.000 0.269 82 S C -0.975 173.639 174.600 0.024 0.000 1.157 82 S CA -0.569 57.642 58.200 0.018 0.000 0.824 82 S CB 1.182 64.391 63.200 0.015 0.000 1.126 82 S HN 0.587 nan 8.310 nan 0.000 0.464 83 M N 2.086 121.697 119.600 0.018 0.000 2.326 83 M HA 0.748 5.243 4.480 0.025 0.000 0.306 83 M C -1.127 175.183 176.300 0.017 0.000 1.054 83 M CA -0.274 55.039 55.300 0.023 0.000 0.922 83 M CB 2.016 34.627 32.600 0.018 0.000 1.632 83 M HN 0.860 nan 8.290 nan 0.000 0.436 84 S N 2.959 118.675 115.700 0.027 0.000 2.707 84 S HA 0.751 5.236 4.470 0.025 0.000 0.303 84 S C -1.558 173.067 174.600 0.042 0.000 1.132 84 S CA -0.446 57.768 58.200 0.023 0.000 1.046 84 S CB 0.818 64.032 63.200 0.024 0.000 1.004 84 S HN 0.791 nan 8.310 nan 0.000 0.483 85 S N 6.018 121.745 115.700 0.046 0.000 2.733 85 S HA 0.617 5.102 4.470 0.025 0.000 0.307 85 S C -0.996 173.688 174.600 0.139 0.000 1.127 85 S CA -0.624 57.644 58.200 0.113 0.000 1.097 85 S CB -0.010 63.292 63.200 0.170 0.000 1.003 85 S HN 0.729 nan 8.310 nan 0.000 0.477 86 I N 4.594 125.244 120.570 0.133 0.000 2.439 86 I HA 0.322 4.506 4.170 0.025 0.000 0.283 86 I C 0.096 176.296 176.117 0.139 0.000 1.023 86 I CA -0.635 60.731 61.300 0.110 0.000 1.100 86 I CB 2.115 40.149 38.000 0.056 0.000 1.238 86 I HN 0.629 nan 8.210 nan 0.000 0.445 87 S N 2.718 118.536 115.700 0.197 0.000 2.554 87 S HA 0.246 4.731 4.470 0.025 0.000 0.278 87 S C 1.005 175.656 174.600 0.085 0.000 1.242 87 S CA -0.585 57.694 58.200 0.131 0.000 1.051 87 S CB 1.701 64.993 63.200 0.153 0.000 0.986 87 S HN 0.710 nan 8.310 nan 0.000 0.502 88 S N 2.388 118.120 115.700 0.053 0.000 2.453 88 S HA 0.191 4.676 4.470 0.025 0.000 0.231 88 S C 1.059 175.682 174.600 0.038 0.000 1.005 88 S CA 0.210 58.433 58.200 0.040 0.000 0.949 88 S CB -0.601 62.616 63.200 0.029 0.000 0.774 88 S HN 1.008 nan 8.310 nan 0.000 0.510 89 G N 0.423 109.247 108.800 0.040 0.000 3.039 89 G HA2 0.534 4.509 3.960 0.025 0.000 0.159 89 G HA3 0.534 4.509 3.960 0.025 0.000 0.159 89 G C -0.836 174.095 174.900 0.051 0.000 1.284 89 G CA -0.915 44.205 45.100 0.032 0.000 0.996 89 G HN 0.355 nan 8.290 nan 0.000 0.592 90 Q N -0.958 118.865 119.800 0.037 0.000 2.354 90 Q HA 0.396 4.751 4.340 0.025 0.000 0.244 90 Q C -1.642 174.407 176.000 0.083 0.000 0.969 90 Q CA 0.079 55.916 55.803 0.056 0.000 0.885 90 Q CB 1.584 30.339 28.738 0.027 0.000 1.241 90 Q HN 0.483 nan 8.270 nan 0.000 0.461 91 Y N 0.617 120.904 120.300 -0.021 0.000 2.327 91 Y HA 0.284 4.847 4.550 0.021 0.000 0.325 91 Y C -1.132 174.749 175.900 -0.032 0.000 0.999 91 Y CA -0.463 57.620 58.100 -0.029 0.000 1.195 91 Y CB 1.582 40.025 38.460 -0.029 0.000 1.132 91 Y HN 0.487 nan 8.280 nan 0.000 0.455 92 T N 7.062 121.655 114.554 0.065 0.000 2.807 92 T HA 0.591 4.956 4.350 0.025 0.000 0.279 92 T C -0.715 174.008 174.700 0.039 0.000 0.993 92 T CA -0.450 61.686 62.100 0.060 0.000 0.970 92 T CB 1.005 69.868 68.868 -0.008 0.000 0.950 92 T HN 0.452 nan 8.240 nan 0.000 0.441 93 I N 2.658 123.269 120.570 0.068 0.000 2.465 93 I HA 0.513 4.698 4.170 0.025 0.000 0.291 93 I C -0.779 175.339 176.117 0.002 0.000 1.014 93 I CA -0.655 60.662 61.300 0.027 0.000 1.093 93 I CB 2.057 40.094 38.000 0.062 0.000 1.267 93 I HN 0.489 nan 8.210 nan 0.000 0.431 94 D N 3.182 123.570 120.400 -0.020 0.000 2.581 94 D HA 0.830 5.485 4.640 0.025 0.000 0.232 94 D C -0.759 175.528 176.300 -0.022 0.000 1.143 94 D CA -0.160 53.830 54.000 -0.016 0.000 0.881 94 D CB 2.732 43.523 40.800 -0.015 0.000 1.500 94 D HN 0.725 nan 8.370 nan 0.000 0.458 95 G N -0.817 107.974 108.800 -0.015 0.000 2.559 95 G HA2 0.355 4.330 3.960 0.025 0.000 0.291 95 G HA3 0.355 4.330 3.960 0.025 0.000 0.291 95 G C 0.491 175.386 174.900 -0.008 0.000 1.424 95 G CA 0.118 45.210 45.100 -0.014 0.000 0.786 95 G HN 0.359 nan 8.290 nan 0.000 0.485 96 S N -0.867 114.830 115.700 -0.005 0.000 2.406 96 S HA 0.136 4.621 4.470 0.025 0.000 0.228 96 S C 0.932 175.530 174.600 -0.003 0.000 1.020 96 S CA 0.616 58.815 58.200 -0.003 0.000 0.965 96 S CB -0.016 63.184 63.200 -0.001 0.000 0.798 96 S HN 0.572 nan 8.310 nan 0.000 0.488 97 R N -0.067 120.431 120.500 -0.004 0.000 2.604 97 R HA 0.601 4.956 4.340 0.025 0.000 0.281 97 R C -1.656 174.641 176.300 -0.006 0.000 1.020 97 R CA -0.492 55.606 56.100 -0.004 0.000 0.899 97 R CB 1.782 32.080 30.300 -0.002 0.000 1.205 97 R HN 0.219 nan 8.270 nan 0.000 0.450 98 I N 2.393 122.959 120.570 -0.007 0.000 2.382 98 I HA 0.245 4.430 4.170 0.025 0.000 0.286 98 I C -0.636 175.476 176.117 -0.008 0.000 1.002 98 I CA -0.480 60.815 61.300 -0.009 0.000 1.135 98 I CB 1.764 39.758 38.000 -0.009 0.000 1.288 98 I HN 0.328 nan 8.210 nan 0.000 0.448 99 D N 8.465 128.860 120.400 -0.008 0.000 2.381 99 D HA 0.487 5.142 4.640 0.025 0.000 0.235 99 D C -0.407 175.887 176.300 -0.010 0.000 1.068 99 D CA -0.136 53.859 54.000 -0.008 0.000 0.832 99 D CB 2.620 43.417 40.800 -0.005 0.000 1.101 99 D HN 0.304 nan 8.370 nan 0.000 0.515 100 I N 1.734 122.297 120.570 -0.013 0.000 2.382 100 I HA 0.373 4.558 4.170 0.025 0.000 0.286 100 I C 0.927 177.036 176.117 -0.014 0.000 1.002 100 I CA -0.301 60.989 61.300 -0.016 0.000 1.135 100 I CB 1.524 39.511 38.000 -0.022 0.000 1.288 100 I HN 0.477 nan 8.210 nan 0.000 0.448 101 G N 0.000 108.793 108.800 -0.012 0.000 5.446 101 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 101 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 101 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925