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 3cim_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE EVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI LEHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 3 I N 1.882 122.430 120.570 -0.037 0.000 2.634 3 I HA 0.490 4.660 4.170 0.000 0.000 0.284 3 I C 0.523 176.607 176.117 -0.056 0.000 1.124 3 I CA 0.422 61.691 61.300 -0.052 0.000 1.417 3 I CB 0.542 38.501 38.000 -0.069 0.000 1.396 3 I HN 0.744 nan 8.210 nan 0.000 0.571 4 A N 5.592 128.376 122.820 -0.061 0.000 2.527 4 A HA 0.854 5.174 4.320 0.000 0.000 0.293 4 A C -0.809 176.734 177.584 -0.067 0.000 1.117 4 A CA -0.611 51.388 52.037 -0.062 0.000 0.723 4 A CB 1.765 20.728 19.000 -0.062 0.000 1.313 4 A HN 0.552 nan 8.150 nan 0.000 0.411 5 V N -1.190 118.687 119.914 -0.062 0.000 2.581 5 V HA 0.946 5.066 4.120 0.000 0.000 0.303 5 V C 0.214 176.278 176.094 -0.050 0.000 1.041 5 V CA -0.012 62.258 62.300 -0.050 0.000 0.907 5 V CB 1.245 33.046 31.823 -0.036 0.000 0.994 5 V HN 1.534 nan 8.190 nan 0.000 0.442 6 G N 3.702 112.482 108.800 -0.032 0.000 2.495 6 G HA2 0.731 4.691 3.960 0.000 0.000 0.318 6 G HA3 0.731 4.691 3.960 0.000 0.000 0.318 6 G C -1.069 173.833 174.900 0.004 0.000 1.257 6 G CA -0.948 44.135 45.100 -0.028 0.000 0.962 6 G HN 0.731 nan 8.290 nan 0.000 0.483 7 M N 1.894 121.508 119.600 0.022 0.000 2.327 7 M HA 0.482 4.962 4.480 0.000 0.000 0.298 7 M C -1.038 175.291 176.300 0.048 0.000 1.065 7 M CA -0.421 54.907 55.300 0.046 0.000 0.916 7 M CB 2.865 35.506 32.600 0.069 0.000 1.630 7 M HN 0.241 nan 8.290 nan 0.000 0.442 8 I N 1.851 122.448 120.570 0.044 0.000 2.418 8 I HA 0.363 4.533 4.170 0.000 0.000 0.287 8 I C -0.545 175.601 176.117 0.048 0.000 1.008 8 I CA -0.487 60.836 61.300 0.039 0.000 1.104 8 I CB 1.994 40.008 38.000 0.022 0.000 1.264 8 I HN 0.694 nan 8.210 nan 0.000 0.438 9 E N 5.493 125.720 120.200 0.045 0.000 2.151 9 E HA 0.495 4.845 4.350 0.000 0.000 0.275 9 E C -0.873 175.752 176.600 0.041 0.000 0.936 9 E CA -0.458 55.971 56.400 0.049 0.000 0.777 9 E CB 1.513 31.237 29.700 0.040 0.000 1.108 9 E HN 0.682 nan 8.360 nan 0.000 0.401 10 T N 1.433 116.018 114.554 0.051 0.000 2.942 10 T HA 0.496 4.846 4.350 0.000 0.000 0.289 10 T C -0.281 174.452 174.700 0.055 0.000 1.044 10 T CA -1.094 61.031 62.100 0.043 0.000 1.023 10 T CB 1.490 70.377 68.868 0.032 0.000 1.123 10 T HN 0.419 nan 8.240 nan 0.000 0.512 11 R N 0.486 121.013 120.500 0.045 0.000 2.198 11 R HA 0.597 4.937 4.340 0.000 0.000 0.339 11 R C 0.231 176.569 176.300 0.062 0.000 1.020 11 R CA 0.824 56.956 56.100 0.052 0.000 0.864 11 R CB -0.032 30.290 30.300 0.037 0.000 1.105 11 R HN 1.396 nan 8.270 nan 0.000 0.463 12 G N 3.382 112.238 108.800 0.094 0.000 2.742 12 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 12 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 12 G C -0.536 174.461 174.900 0.161 0.000 1.220 12 G CA -0.348 44.822 45.100 0.117 0.000 0.783 12 G HN 0.513 nan 8.290 nan 0.000 0.646 13 F N 3.294 123.270 119.950 0.043 0.000 2.149 13 F HA 0.212 4.739 4.527 0.000 0.000 0.294 13 F C 0.178 175.982 175.800 0.007 0.000 1.095 13 F CA 1.773 59.797 58.000 0.041 0.000 1.276 13 F CB -0.461 38.566 39.000 0.046 0.000 1.023 13 F HN 0.374 nan 8.300 nan 0.000 0.480 14 P HA -0.184 nan 4.420 nan 0.000 0.216 14 P C 1.468 178.661 177.300 -0.179 0.000 1.150 14 P CA 2.367 65.377 63.100 -0.151 0.000 0.837 14 P CB -0.320 31.370 31.700 -0.016 0.000 0.786 15 A N -0.876 121.883 122.820 -0.102 0.000 1.969 15 A HA -0.124 4.197 4.320 0.000 0.000 0.218 15 A C 2.391 179.904 177.584 -0.118 0.000 1.169 15 A CA 1.414 53.402 52.037 -0.083 0.000 0.635 15 A CB -1.590 17.392 19.000 -0.031 0.000 0.810 15 A HN 0.109 nan 8.150 nan 0.000 0.445 16 V N -0.276 119.543 119.914 -0.157 0.000 2.548 16 V HA -0.165 3.955 4.120 0.000 0.000 0.249 16 V C 2.481 178.416 176.094 -0.266 0.000 1.055 16 V CA 1.932 64.138 62.300 -0.155 0.000 1.065 16 V CB -0.155 31.633 31.823 -0.058 0.000 0.681 16 V HN 0.366 nan 8.190 nan 0.000 0.462 17 V N -0.048 119.595 119.914 -0.452 0.000 2.358 17 V HA -0.197 3.924 4.120 0.000 0.000 0.246 17 V C 2.504 178.462 176.094 -0.227 0.000 1.047 17 V CA 2.140 64.190 62.300 -0.417 0.000 1.035 17 V CB -0.680 30.815 31.823 -0.546 0.000 0.658 17 V HN 0.629 nan 8.190 nan 0.000 0.452 18 E N 1.114 121.204 120.200 -0.182 0.000 2.077 18 E HA -0.187 4.164 4.350 0.000 0.000 0.193 18 E C 2.121 178.669 176.600 -0.087 0.000 0.989 18 E CA 1.757 58.090 56.400 -0.112 0.000 0.800 18 E CB -0.561 29.088 29.700 -0.086 0.000 0.746 18 E HN 0.487 nan 8.360 nan 0.000 0.452 19 A N 0.950 123.718 122.820 -0.085 0.000 1.883 19 A HA -0.123 4.198 4.320 0.000 0.000 0.217 19 A C 2.497 180.048 177.584 -0.055 0.000 1.186 19 A CA 2.571 54.575 52.037 -0.056 0.000 0.624 19 A CB -1.232 17.744 19.000 -0.040 0.000 0.822 19 A HN 0.411 nan 8.150 nan 0.000 0.444 20 A N -0.322 122.452 122.820 -0.077 0.000 1.877 20 A HA -0.209 4.111 4.320 0.000 0.000 0.216 20 A C 1.870 179.419 177.584 -0.060 0.000 1.186 20 A CA 2.260 54.258 52.037 -0.065 0.000 0.620 20 A CB -0.794 18.149 19.000 -0.094 0.000 0.822 20 A HN 0.554 nan 8.150 nan 0.000 0.443 21 D N -0.149 120.207 120.400 -0.074 0.000 2.097 21 D HA -0.155 4.485 4.640 0.000 0.000 0.195 21 D C 2.349 178.624 176.300 -0.042 0.000 0.989 21 D CA 2.127 56.092 54.000 -0.059 0.000 0.827 21 D CB -0.054 40.706 40.800 -0.066 0.000 0.966 21 D HN 0.491 nan 8.370 nan 0.000 0.456 22 S N -0.696 114.978 115.700 -0.042 0.000 2.383 22 S HA -0.191 4.279 4.470 0.000 0.000 0.227 22 S C 2.171 176.756 174.600 -0.025 0.000 1.026 22 S CA 0.919 59.101 58.200 -0.031 0.000 0.981 22 S CB -0.507 62.675 63.200 -0.030 0.000 0.818 22 S HN 0.263 nan 8.310 nan 0.000 0.472 23 M N 1.879 121.464 119.600 -0.025 0.000 2.067 23 M HA -0.071 4.409 4.480 0.000 0.000 0.260 23 M C 2.407 178.698 176.300 -0.016 0.000 1.069 23 M CA 1.937 57.226 55.300 -0.018 0.000 1.117 23 M CB -0.795 31.796 32.600 -0.016 0.000 1.334 23 M HN 0.446 nan 8.290 nan 0.000 0.407 24 V N -2.431 117.473 119.914 -0.018 0.000 2.970 24 V HA -0.108 4.012 4.120 0.000 0.000 0.260 24 V C 1.724 177.811 176.094 -0.012 0.000 1.100 24 V CA 1.421 63.714 62.300 -0.013 0.000 1.122 24 V CB -0.883 30.932 31.823 -0.013 0.000 0.721 24 V HN 0.395 nan 8.190 nan 0.000 0.483 25 K N 0.709 121.100 120.400 -0.016 0.000 2.361 25 K HA 0.370 4.690 4.320 0.000 0.000 0.196 25 K C 2.174 178.767 176.600 -0.012 0.000 1.039 25 K CA 0.936 57.215 56.287 -0.014 0.000 1.001 25 K CB -0.008 32.482 32.500 -0.017 0.000 0.795 25 K HN 0.559 nan 8.250 nan 0.000 0.495 26 A N 0.948 123.761 122.820 -0.012 0.000 2.081 26 A HA 0.344 4.664 4.320 0.000 0.000 0.214 26 A C 0.792 178.370 177.584 -0.009 0.000 1.158 26 A CA 0.842 52.872 52.037 -0.011 0.000 0.724 26 A CB 0.201 19.194 19.000 -0.012 0.000 0.826 26 A HN 0.236 nan 8.150 nan 0.000 0.463 27 A N -1.510 121.305 122.820 -0.008 0.000 2.557 27 A HA 0.659 4.980 4.320 0.000 0.000 0.292 27 A C -0.729 176.852 177.584 -0.005 0.000 1.139 27 A CA -0.780 51.252 52.037 -0.007 0.000 0.665 27 A CB 0.375 19.369 19.000 -0.009 0.000 1.285 27 A HN 0.065 nan 8.150 nan 0.000 0.433 28 R N 0.436 120.934 120.500 -0.004 0.000 3.266 28 R HA 0.456 4.796 4.340 0.000 0.000 0.224 28 R C -0.580 175.720 176.300 0.000 0.000 1.525 28 R CA 0.527 56.627 56.100 0.000 0.000 1.364 28 R CB -0.947 29.354 30.300 0.002 0.000 1.276 28 R HN 1.312 nan 8.270 nan 0.000 0.660 29 V N -1.251 118.664 119.914 0.001 0.000 3.102 29 V HA 0.740 4.861 4.120 0.000 0.000 0.312 29 V C -0.505 175.596 176.094 0.012 0.000 1.135 29 V CA -0.807 61.494 62.300 0.002 0.000 1.022 29 V CB 2.096 33.915 31.823 -0.006 0.000 1.056 29 V HN 0.375 nan 8.190 nan 0.000 0.436 30 T N 2.499 117.065 114.554 0.020 0.000 2.823 30 T HA 0.616 4.966 4.350 0.000 0.000 0.279 30 T C -0.823 173.898 174.700 0.035 0.000 0.998 30 T CA -0.485 61.637 62.100 0.036 0.000 0.994 30 T CB 1.139 70.049 68.868 0.070 0.000 0.960 30 T HN 1.106 nan 8.240 nan 0.000 0.448 31 L N 6.816 128.058 121.223 0.031 0.000 2.361 31 L HA 0.462 4.802 4.340 0.000 0.000 0.278 31 L C 0.784 177.701 176.870 0.077 0.000 1.113 31 L CA 0.437 55.299 54.840 0.037 0.000 0.849 31 L CB 0.815 42.879 42.059 0.008 0.000 1.155 31 L HN 0.616 nan 8.230 nan 0.000 0.452 32 V N 1.757 121.737 119.914 0.110 0.000 3.485 32 V HA 0.706 4.826 4.120 0.000 0.000 0.280 32 V C 0.526 176.762 176.094 0.236 0.000 1.495 32 V CA 0.419 62.821 62.300 0.169 0.000 1.018 32 V CB -0.111 31.774 31.823 0.105 0.000 0.818 32 V HN 0.847 nan 8.190 nan 0.000 0.436 33 G N -0.488 108.443 108.800 0.218 0.000 2.718 33 G HA2 0.571 4.531 3.960 0.000 0.000 0.295 33 G HA3 0.571 4.531 3.960 0.000 0.000 0.295 33 G C -2.425 172.647 174.900 0.287 0.000 1.421 33 G CA -0.697 44.546 45.100 0.240 0.000 0.902 33 G HN 0.407 nan 8.290 nan 0.000 0.501 34 Y N 0.943 121.328 120.300 0.141 0.000 2.330 34 Y HA 0.693 5.243 4.550 0.000 0.000 0.324 34 Y C -1.230 174.732 175.900 0.104 0.000 1.093 34 Y CA -1.469 56.703 58.100 0.119 0.000 1.103 34 Y CB 2.325 40.870 38.460 0.141 0.000 1.183 34 Y HN 0.642 nan 8.280 nan 0.000 0.433 35 E N 4.514 124.582 120.200 -0.219 0.000 2.234 35 E HA 0.502 4.852 4.350 0.000 0.000 0.266 35 E C -1.786 174.624 176.600 -0.317 0.000 0.877 35 E CA -0.688 55.551 56.400 -0.268 0.000 0.758 35 E CB 1.285 30.933 29.700 -0.088 0.000 1.170 35 E HN 0.581 nan 8.360 nan 0.000 0.415 36 K N 4.495 124.704 120.400 -0.320 0.000 2.206 36 K HA 0.445 4.765 4.320 0.000 0.000 0.264 36 K C 0.346 176.886 176.600 -0.099 0.000 0.967 36 K CA -0.347 55.825 56.287 -0.191 0.000 0.844 36 K CB 1.355 33.734 32.500 -0.202 0.000 1.099 36 K HN 0.647 nan 8.250 nan 0.000 0.441 37 I N -1.461 119.077 120.570 -0.052 0.000 4.147 37 I HA 0.385 4.555 4.170 0.000 0.000 0.329 37 I C 0.432 176.537 176.117 -0.020 0.000 1.424 37 I CA -0.420 60.859 61.300 -0.035 0.000 1.127 37 I CB 0.667 38.652 38.000 -0.026 0.000 1.128 37 I HN 0.740 nan 8.210 nan 0.000 0.417 38 G N 0.936 109.727 108.800 -0.015 0.000 2.710 38 G HA2 -0.161 3.800 3.960 0.000 0.000 0.668 38 G HA3 -0.161 3.800 3.960 0.000 0.000 0.668 38 G C 0.173 175.076 174.900 0.005 0.000 1.320 38 G CA -0.406 44.691 45.100 -0.005 0.000 0.860 38 G HN 0.543 nan 8.290 nan 0.000 0.538 39 S N -1.385 114.319 115.700 0.007 0.000 3.521 39 S HA 0.084 4.554 4.470 0.000 0.000 0.328 39 S C 2.745 177.358 174.600 0.022 0.000 1.165 39 S CA 2.302 60.509 58.200 0.012 0.000 0.941 39 S CB -1.362 61.843 63.200 0.008 0.000 0.951 39 S HN 2.926 nan 8.310 nan 0.000 0.539 40 G N 0.055 108.873 108.800 0.030 0.000 2.162 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 40 G C -0.132 174.806 174.900 0.063 0.000 0.976 40 G CA 0.485 45.615 45.100 0.050 0.000 0.655 40 G HN 0.711 nan 8.290 nan 0.000 0.533 41 R N 0.049 120.577 120.500 0.047 0.000 2.221 41 R HA 0.556 4.896 4.340 0.000 0.000 0.327 41 R C 0.112 176.449 176.300 0.061 0.000 1.033 41 R CA 0.017 56.147 56.100 0.049 0.000 0.887 41 R CB 1.745 32.061 30.300 0.026 0.000 1.057 41 R HN 0.542 nan 8.270 nan 0.000 0.455 42 V N -0.699 119.275 119.914 0.099 0.000 2.789 42 V HA 0.643 4.763 4.120 0.000 0.000 0.311 42 V C -0.371 175.807 176.094 0.140 0.000 1.073 42 V CA -0.780 61.605 62.300 0.142 0.000 0.921 42 V CB 2.258 34.284 31.823 0.337 0.000 1.009 42 V HN 0.620 nan 8.190 nan 0.000 0.426 43 T N 3.121 117.754 114.554 0.132 0.000 2.861 43 T HA 0.730 5.080 4.350 0.000 0.000 0.287 43 T C -0.344 174.474 174.700 0.197 0.000 1.003 43 T CA -0.494 61.679 62.100 0.122 0.000 0.977 43 T CB 1.698 70.605 68.868 0.066 0.000 0.996 43 T HN 1.325 nan 8.240 nan 0.000 0.448 44 V N 0.829 120.835 119.914 0.153 0.000 2.581 44 V HA 0.864 4.984 4.120 0.000 0.000 0.303 44 V C -0.922 175.227 176.094 0.092 0.000 1.041 44 V CA -1.028 61.360 62.300 0.147 0.000 0.907 44 V CB 1.196 33.071 31.823 0.086 0.000 0.994 44 V HN 0.758 nan 8.190 nan 0.000 0.442 45 I N 4.415 125.041 120.570 0.093 0.000 2.498 45 I HA 0.718 4.888 4.170 0.000 0.000 0.290 45 I C -0.068 176.078 176.117 0.049 0.000 1.032 45 I CA -0.640 60.697 61.300 0.062 0.000 1.073 45 I CB 2.088 40.126 38.000 0.062 0.000 1.251 45 I HN 0.795 nan 8.210 nan 0.000 0.426 46 V N 2.987 122.915 119.914 0.022 0.000 2.919 46 V HA 0.762 4.882 4.120 0.000 0.000 0.316 46 V C -0.562 175.525 176.094 -0.012 0.000 1.077 46 V CA -0.834 61.472 62.300 0.010 0.000 0.977 46 V CB 2.024 33.848 31.823 0.002 0.000 1.039 46 V HN 0.860 nan 8.190 nan 0.000 0.441 47 R N 0.698 121.186 120.500 -0.022 0.000 2.686 47 R HA 0.808 5.148 4.340 0.000 0.000 0.283 47 R C -0.303 175.970 176.300 -0.045 0.000 0.978 47 R CA 0.309 56.374 56.100 -0.058 0.000 0.897 47 R CB 2.040 32.274 30.300 -0.111 0.000 1.192 47 R HN 1.541 nan 8.270 nan 0.000 0.457 48 G N 1.712 110.481 108.800 -0.052 0.000 2.321 48 G HA2 0.105 4.065 3.960 0.000 0.000 0.296 48 G HA3 0.105 4.065 3.960 0.000 0.000 0.296 48 G C -1.702 173.176 174.900 -0.036 0.000 1.287 48 G CA -0.854 44.225 45.100 -0.035 0.000 0.846 48 G HN 0.522 nan 8.290 nan 0.000 0.508 49 D N -0.129 120.256 120.400 -0.025 0.000 2.472 49 D HA 0.160 4.801 4.640 0.000 0.000 0.237 49 D C 1.708 177.991 176.300 -0.028 0.000 1.141 49 D CA 0.134 54.120 54.000 -0.024 0.000 0.875 49 D CB 1.902 42.693 40.800 -0.016 0.000 1.192 49 D HN 0.299 nan 8.370 nan 0.000 0.450 50 V N 2.941 122.836 119.914 -0.031 0.000 2.282 50 V HA -0.314 3.806 4.120 0.000 0.000 0.249 50 V C 2.167 178.243 176.094 -0.030 0.000 1.057 50 V CA 2.959 65.238 62.300 -0.035 0.000 1.032 50 V CB -0.455 31.347 31.823 -0.036 0.000 0.645 50 V HN 0.741 nan 8.190 nan 0.000 0.447 51 S N -0.949 114.737 115.700 -0.023 0.000 2.382 51 S HA -0.201 4.269 4.470 0.000 0.000 0.228 51 S C 1.838 176.427 174.600 -0.019 0.000 1.027 51 S CA 1.397 59.585 58.200 -0.020 0.000 0.991 51 S CB -0.568 62.623 63.200 -0.015 0.000 0.823 51 S HN 0.720 nan 8.310 nan 0.000 0.469 52 E N 1.271 121.460 120.200 -0.018 0.000 2.077 52 E HA -0.033 4.317 4.350 0.000 0.000 0.193 52 E C 2.399 178.988 176.600 -0.019 0.000 0.989 52 E CA 1.099 57.489 56.400 -0.016 0.000 0.800 52 E CB -0.755 28.937 29.700 -0.013 0.000 0.746 52 E HN 0.486 nan 8.360 nan 0.000 0.452 53 V N 1.703 121.602 119.914 -0.025 0.000 2.343 53 V HA -0.283 3.837 4.120 0.000 0.000 0.247 53 V C 2.443 178.519 176.094 -0.029 0.000 1.051 53 V CA 1.820 64.103 62.300 -0.029 0.000 1.036 53 V CB -0.567 31.233 31.823 -0.039 0.000 0.654 53 V HN 0.254 nan 8.190 nan 0.000 0.451 54 Q N -0.044 119.738 119.800 -0.031 0.000 2.061 54 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 54 Q C 2.434 178.422 176.000 -0.020 0.000 0.984 54 Q CA 1.987 57.774 55.803 -0.028 0.000 0.846 54 Q CB -0.489 28.233 28.738 -0.027 0.000 0.902 54 Q HN 0.676 nan 8.270 nan 0.000 0.421 55 A N 0.996 123.806 122.820 -0.017 0.000 1.902 55 A HA -0.237 4.083 4.320 0.000 0.000 0.217 55 A C 2.273 179.849 177.584 -0.013 0.000 1.181 55 A CA 1.942 53.971 52.037 -0.014 0.000 0.623 55 A CB -0.801 18.192 19.000 -0.012 0.000 0.818 55 A HN 0.479 nan 8.150 nan 0.000 0.443 56 S N -0.468 115.223 115.700 -0.015 0.000 2.368 56 S HA -0.111 4.359 4.470 0.000 0.000 0.224 56 S C 1.780 176.373 174.600 -0.013 0.000 1.029 56 S CA 1.432 59.623 58.200 -0.014 0.000 0.988 56 S CB -0.937 62.255 63.200 -0.013 0.000 0.838 56 S HN 0.254 nan 8.310 nan 0.000 0.462 57 V N 1.915 121.820 119.914 -0.014 0.000 2.343 57 V HA -0.138 3.982 4.120 0.000 0.000 0.247 57 V C 3.032 179.121 176.094 -0.008 0.000 1.051 57 V CA 1.981 64.275 62.300 -0.011 0.000 1.036 57 V CB -1.293 30.522 31.823 -0.014 0.000 0.654 57 V HN 0.691 nan 8.190 nan 0.000 0.451 58 S N -0.047 115.647 115.700 -0.010 0.000 2.359 58 S HA -0.234 4.236 4.470 0.000 0.000 0.224 58 S C 2.150 176.745 174.600 -0.008 0.000 1.035 58 S CA 1.823 60.018 58.200 -0.008 0.000 1.018 58 S CB -0.382 62.813 63.200 -0.008 0.000 0.876 58 S HN 0.627 nan 8.310 nan 0.000 0.448 59 A N 0.694 123.507 122.820 -0.010 0.000 1.902 59 A HA 0.113 4.433 4.320 0.000 0.000 0.217 59 A C 2.362 179.938 177.584 -0.014 0.000 1.181 59 A CA 1.844 53.874 52.037 -0.012 0.000 0.623 59 A CB -1.610 17.382 19.000 -0.013 0.000 0.818 59 A HN 0.647 nan 8.150 nan 0.000 0.443 60 G N -0.137 108.655 108.800 -0.014 0.000 2.408 60 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 60 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 60 G C 1.522 176.413 174.900 -0.013 0.000 1.150 60 G CA 1.059 46.149 45.100 -0.016 0.000 0.776 60 G HN 0.475 nan 8.290 nan 0.000 0.542 61 I N 0.542 121.107 120.570 -0.008 0.000 2.142 61 I HA -0.142 4.028 4.170 0.000 0.000 0.240 61 I C 2.780 178.893 176.117 -0.007 0.000 1.078 61 I CA 1.235 62.532 61.300 -0.004 0.000 1.343 61 I CB -0.285 37.715 38.000 0.000 0.000 1.046 61 I HN 0.238 nan 8.210 nan 0.000 0.405 62 E N 0.992 121.187 120.200 -0.008 0.000 2.070 62 E HA -0.270 4.080 4.350 0.000 0.000 0.197 62 E C 2.313 178.907 176.600 -0.011 0.000 1.004 62 E CA 1.547 57.942 56.400 -0.008 0.000 0.805 62 E CB -0.259 29.436 29.700 -0.008 0.000 0.744 62 E HN 0.552 nan 8.360 nan 0.000 0.451 63 A N 1.400 124.211 122.820 -0.015 0.000 1.898 63 A HA -0.012 4.308 4.320 0.000 0.000 0.216 63 A C 2.389 179.960 177.584 -0.023 0.000 1.181 63 A CA 1.519 53.544 52.037 -0.020 0.000 0.620 63 A CB -0.529 18.456 19.000 -0.025 0.000 0.819 63 A HN 0.282 nan 8.150 nan 0.000 0.442 64 A N 0.168 122.975 122.820 -0.023 0.000 1.969 64 A HA -0.159 4.162 4.320 0.000 0.000 0.218 64 A C 1.850 179.425 177.584 -0.015 0.000 1.169 64 A CA 1.635 53.658 52.037 -0.024 0.000 0.635 64 A CB -0.604 18.383 19.000 -0.022 0.000 0.810 64 A HN 0.511 nan 8.150 nan 0.000 0.445 65 N N 0.019 118.713 118.700 -0.010 0.000 2.205 65 N HA -0.121 4.619 4.740 0.000 0.000 0.186 65 N C 1.583 177.089 175.510 -0.007 0.000 1.015 65 N CA 1.104 54.150 53.050 -0.006 0.000 0.862 65 N CB -0.333 38.151 38.487 -0.004 0.000 0.986 65 N HN 0.543 nan 8.380 nan 0.000 0.429 66 R N 0.003 120.497 120.500 -0.010 0.000 2.299 66 R HA 0.149 4.489 4.340 0.000 0.000 0.197 66 R C 0.090 176.383 176.300 -0.011 0.000 0.971 66 R CA -0.097 55.997 56.100 -0.010 0.000 1.030 66 R CB 0.320 30.614 30.300 -0.011 0.000 0.932 66 R HN -0.059 nan 8.270 nan 0.000 0.477 67 V N 2.990 122.896 119.914 -0.014 0.000 2.655 67 V HA -0.065 4.056 4.120 0.000 0.000 0.300 67 V C 0.313 176.403 176.094 -0.007 0.000 1.044 67 V CA -0.260 62.031 62.300 -0.015 0.000 1.095 67 V CB 0.591 32.400 31.823 -0.023 0.000 0.952 67 V HN 0.276 nan 8.190 nan 0.000 0.485 68 N N 4.157 122.854 118.700 -0.005 0.000 2.417 68 N HA 0.147 4.887 4.740 0.000 0.000 0.272 68 N C 1.160 176.673 175.510 0.005 0.000 1.304 68 N CA 1.189 54.240 53.050 0.001 0.000 0.906 68 N CB 0.671 39.159 38.487 0.002 0.000 1.135 68 N HN 1.108 nan 8.380 nan 0.000 0.483 69 G N 1.242 110.045 108.800 0.006 0.000 2.143 69 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 69 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 69 G C 0.554 175.460 174.900 0.011 0.000 0.991 69 G CA 0.012 45.118 45.100 0.011 0.000 0.689 69 G HN 0.829 nan 8.290 nan 0.000 0.522 70 G N -0.323 108.480 108.800 0.004 0.000 2.365 70 G HA2 0.468 4.428 3.960 0.000 0.000 0.249 70 G HA3 0.468 4.428 3.960 0.000 0.000 0.249 70 G C -0.151 174.752 174.900 0.006 0.000 1.288 70 G CA 0.443 45.544 45.100 0.001 0.000 0.887 70 G HN 0.513 nan 8.290 nan 0.000 0.524 71 E N 2.205 122.411 120.200 0.010 0.000 2.316 71 E HA 0.318 4.668 4.350 0.000 0.000 0.254 71 E C -0.896 175.712 176.600 0.014 0.000 0.902 71 E CA -0.583 55.824 56.400 0.012 0.000 0.801 71 E CB 1.709 31.419 29.700 0.016 0.000 1.270 71 E HN 0.254 nan 8.360 nan 0.000 0.414 72 V N 6.522 126.442 119.914 0.011 0.000 2.455 72 V HA 0.102 4.222 4.120 0.000 0.000 0.273 72 V C 1.166 177.269 176.094 0.015 0.000 1.045 72 V CA 0.156 62.464 62.300 0.013 0.000 0.976 72 V CB 1.092 32.920 31.823 0.010 0.000 0.993 72 V HN 0.815 nan 8.190 nan 0.000 0.475 73 L N 3.138 124.372 121.223 0.019 0.000 2.286 73 L HA 0.294 4.634 4.340 0.000 0.000 0.203 73 L C 0.945 177.824 176.870 0.014 0.000 1.068 73 L CA 0.748 55.597 54.840 0.016 0.000 0.811 73 L CB 0.417 42.486 42.059 0.018 0.000 0.989 73 L HN 0.683 nan 8.230 nan 0.000 0.467 74 S N -0.886 114.826 115.700 0.020 0.000 2.535 74 S HA 0.534 5.004 4.470 0.000 0.000 0.272 74 S C -0.841 173.782 174.600 0.038 0.000 1.149 74 S CA -0.472 57.741 58.200 0.022 0.000 0.888 74 S CB 1.743 64.950 63.200 0.010 0.000 1.110 74 S HN 0.242 nan 8.310 nan 0.000 0.463 75 T N 0.998 115.586 114.554 0.055 0.000 2.900 75 T HA 0.792 5.143 4.350 0.000 0.000 0.303 75 T C -1.252 173.542 174.700 0.157 0.000 1.142 75 T CA -0.564 61.584 62.100 0.078 0.000 1.007 75 T CB 1.672 70.570 68.868 0.051 0.000 1.156 75 T HN 0.845 nan 8.240 nan 0.000 0.490 76 H N -0.054 119.016 119.070 0.001 0.000 3.094 76 H HA 0.640 5.196 4.556 0.000 0.000 0.335 76 H C -1.881 173.445 175.328 -0.003 0.000 1.254 76 H CA -0.747 55.300 56.048 -0.002 0.000 1.240 76 H CB 1.292 31.053 29.762 -0.002 0.000 1.936 76 H HN 0.861 nan 8.280 nan 0.000 0.536 77 I N 4.961 125.187 120.570 -0.572 0.000 2.465 77 I HA 0.387 4.557 4.170 0.000 0.000 0.291 77 I C -0.479 175.326 176.117 -0.520 0.000 1.014 77 I CA -0.676 60.396 61.300 -0.380 0.000 1.093 77 I CB 1.833 39.704 38.000 -0.215 0.000 1.267 77 I HN 0.395 nan 8.210 nan 0.000 0.431 78 I N 5.471 125.890 120.570 -0.251 0.000 2.382 78 I HA 0.455 4.625 4.170 0.000 0.000 0.285 78 I C 0.338 176.404 176.117 -0.085 0.000 1.007 78 I CA -0.539 60.678 61.300 -0.139 0.000 1.142 78 I CB 1.731 39.712 38.000 -0.032 0.000 1.289 78 I HN 0.591 nan 8.210 nan 0.000 0.453 79 A N 5.792 128.569 122.820 -0.071 0.000 2.401 79 A HA 0.497 4.817 4.320 0.000 0.000 0.259 79 A C 0.707 178.273 177.584 -0.030 0.000 1.103 79 A CA -0.214 51.794 52.037 -0.049 0.000 0.789 79 A CB 0.064 19.040 19.000 -0.041 0.000 1.035 79 A HN 0.899 nan 8.150 nan 0.000 0.491 80 R N -0.080 120.401 120.500 -0.032 0.000 3.205 80 R HA -0.114 4.226 4.340 0.000 0.000 0.249 80 R C -2.312 173.980 176.300 -0.013 0.000 0.937 80 R CA 0.526 56.609 56.100 -0.027 0.000 0.641 80 R CB -1.939 28.347 30.300 -0.023 0.000 1.114 80 R HN 0.716 nan 8.270 nan 0.000 0.451 81 P HA -0.122 nan 4.420 nan 0.000 0.262 81 P C -0.014 177.308 177.300 0.037 0.000 1.182 81 P CA 0.392 63.503 63.100 0.017 0.000 0.761 81 P CB 0.411 32.110 31.700 -0.001 0.000 0.795 82 H N 3.204 122.263 119.070 -0.019 0.000 3.001 82 H HA -0.059 4.497 4.556 0.000 0.000 0.334 82 H C 1.462 176.781 175.328 -0.015 0.000 1.034 82 H CA 0.709 56.749 56.048 -0.014 0.000 1.420 82 H CB 0.823 30.575 29.762 -0.018 0.000 1.405 82 H HN 0.579 nan 8.280 nan 0.000 0.593 83 E N 2.717 122.881 120.200 -0.061 0.000 2.265 83 E HA -0.250 4.100 4.350 0.000 0.000 0.196 83 E C 1.366 178.077 176.600 0.184 0.000 0.996 83 E CA 1.293 57.731 56.400 0.063 0.000 0.832 83 E CB -0.185 29.526 29.700 0.017 0.000 0.756 83 E HN 0.731 nan 8.360 nan 0.000 0.491 84 N N -0.020 118.894 118.700 0.358 0.000 2.289 84 N HA -0.145 4.595 4.740 0.000 0.000 0.184 84 N C 1.511 176.823 175.510 -0.330 0.000 1.016 84 N CA 0.395 53.444 53.050 -0.003 0.000 0.872 84 N CB 0.045 38.522 38.487 -0.016 0.000 0.973 84 N HN 0.091 nan 8.380 nan 0.000 0.433 85 L N 1.539 122.698 121.223 -0.107 0.000 2.131 85 L HA -0.109 4.231 4.340 0.000 0.000 0.210 85 L C 1.996 178.777 176.870 -0.148 0.000 1.092 85 L CA 1.477 56.233 54.840 -0.140 0.000 0.759 85 L CB -0.622 41.411 42.059 -0.043 0.000 0.903 85 L HN 0.204 nan 8.230 nan 0.000 0.435 86 E N -1.080 119.079 120.200 -0.069 0.000 2.085 86 E HA -0.260 4.091 4.350 0.000 0.000 0.194 86 E C 1.699 178.326 176.600 0.045 0.000 0.994 86 E CA 1.856 58.266 56.400 0.016 0.000 0.801 86 E CB -0.308 29.450 29.700 0.098 0.000 0.743 86 E HN 0.750 nan 8.360 nan 0.000 0.453 87 Y N -1.999 118.316 120.300 0.024 0.000 2.466 87 Y HA 0.293 4.843 4.550 0.000 0.000 0.272 87 Y C 1.378 177.283 175.900 0.009 0.000 1.169 87 Y CA -0.155 57.954 58.100 0.016 0.000 1.285 87 Y CB 0.143 38.614 38.460 0.019 0.000 1.078 87 Y HN -0.198 nan 8.280 nan 0.000 0.523 88 V N 0.111 119.900 119.914 -0.208 0.000 3.013 88 V HA 0.188 4.308 4.120 0.000 0.000 0.238 88 V C 0.437 176.489 176.094 -0.070 0.000 1.161 88 V CA 0.055 62.276 62.300 -0.131 0.000 1.170 88 V CB 0.373 32.059 31.823 -0.228 0.000 0.917 88 V HN 0.178 nan 8.190 nan 0.000 0.478 89 L N 2.193 123.369 121.223 -0.078 0.000 2.334 89 L HA 0.440 4.781 4.340 0.000 0.000 0.276 89 L C -2.067 174.786 176.870 -0.028 0.000 1.014 89 L CA -1.493 53.318 54.840 -0.048 0.000 0.815 89 L CB 2.018 44.047 42.059 -0.050 0.000 1.268 89 L HN 0.045 nan 8.230 nan 0.000 0.428 90 P HA 0.069 nan 4.420 nan 0.000 0.243 90 P C 0.933 178.232 177.300 -0.001 0.000 1.668 90 P CA 0.083 63.173 63.100 -0.016 0.000 0.898 90 P CB -0.302 31.386 31.700 -0.021 0.000 1.637 91 I N -4.068 116.502 120.570 -0.000 0.000 2.761 91 I HA 0.018 4.188 4.170 0.000 0.000 0.261 91 I C 1.077 177.204 176.117 0.018 0.000 1.198 91 I CA 1.088 62.395 61.300 0.013 0.000 1.482 91 I CB -0.368 37.635 38.000 0.004 0.000 1.100 91 I HN -0.135 nan 8.210 nan 0.000 0.445 92 L N 0.640 121.867 121.223 0.007 0.000 3.289 92 L HA 0.271 4.611 4.340 0.000 0.000 0.291 92 L C 1.755 178.611 176.870 -0.023 0.000 1.279 92 L CA 0.002 54.851 54.840 0.014 0.000 1.025 92 L CB 0.212 42.283 42.059 0.020 0.000 1.413 92 L HN 0.153 nan 8.230 nan 0.000 0.593 93 E N 0.438 120.592 120.200 -0.077 0.000 2.097 93 E HA -0.238 4.112 4.350 0.000 0.000 0.196 93 E C 0.938 177.302 176.600 -0.394 0.000 1.000 93 E CA 1.383 57.637 56.400 -0.243 0.000 0.804 93 E CB 0.190 29.683 29.700 -0.346 0.000 0.740 93 E HN 0.557 nan 8.360 nan 0.000 0.454 94 H N -1.428 117.614 119.070 -0.046 0.000 2.505 94 H HA 0.076 4.632 4.556 0.000 0.000 0.286 94 H C -0.232 174.920 175.328 -0.294 0.000 1.072 94 H CA -0.071 55.913 56.048 -0.105 0.000 1.141 94 H CB -0.088 29.703 29.762 0.048 0.000 1.550 94 H HN 0.214 nan 8.280 nan 0.000 0.547 95 H N 1.682 120.543 119.070 -0.349 0.000 2.604 95 H HA 0.182 4.738 4.556 0.000 0.000 0.306 95 H C -0.525 174.484 175.328 -0.532 0.000 1.075 95 H CA -0.079 55.788 56.048 -0.301 0.000 1.357 95 H CB 0.575 30.260 29.762 -0.129 0.000 1.426 95 H HN 0.330 nan 8.280 nan 0.000 0.470 96 H N 0.000 118.794 119.070 -0.460 0.000 2.539 96 H HA 0.000 4.556 4.556 0.000 0.000 0.296 96 H CA 0.000 55.820 56.048 -0.379 0.000 1.023 96 H CB 0.000 29.679 29.762 -0.138 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496