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 2x3d_1_D DATA FIRST_RESID 0 DATA SEQUENCE GMAIRRLVLD VLKPIRGTSI VDLAERISKL DGVEGVNISV TDMDVETMGL DATA SEQUENCE MIIIEGTSLN FDDIRKMLEE EGCAIHSIDE VVSGNRIIEG K 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1 M N 1.965 121.566 119.600 0.002 0.000 2.428 1 M HA 0.432 4.912 4.480 0.000 0.000 0.239 1 M C 1.633 177.935 176.300 0.004 0.000 1.121 1 M CA 1.019 56.322 55.300 0.004 0.000 1.019 1 M CB 0.152 32.754 32.600 0.003 0.000 1.485 1 M HN 1.347 nan 8.290 nan 0.000 0.484 2 A N 0.693 123.514 122.820 0.002 0.000 5.700 2 A HA -0.242 4.078 4.320 0.000 0.000 0.288 2 A C 0.104 177.688 177.584 0.001 0.000 2.009 2 A CA 0.514 52.552 52.037 0.003 0.000 0.716 2 A CB -1.320 17.685 19.000 0.009 0.000 1.208 2 A HN 0.287 nan 8.150 nan 0.000 0.371 3 I N 1.600 122.173 120.570 0.005 0.000 2.533 3 I HA 0.251 4.421 4.170 0.000 0.000 0.284 3 I C 1.564 177.686 176.117 0.007 0.000 1.109 3 I CA 0.545 61.846 61.300 0.001 0.000 1.412 3 I CB 0.545 38.549 38.000 0.007 0.000 1.396 3 I HN 0.599 nan 8.210 nan 0.000 0.543 4 R N 4.519 125.020 120.500 0.001 0.000 2.257 4 R HA 0.259 4.599 4.340 0.000 0.000 0.195 4 R C 0.648 176.952 176.300 0.006 0.000 0.921 4 R CA 0.214 56.316 56.100 0.004 0.000 1.069 4 R CB 0.507 30.807 30.300 -0.000 0.000 1.115 4 R HN 0.530 nan 8.270 nan 0.000 0.571 5 R N 0.478 120.978 120.500 -0.000 0.000 2.564 5 R HA 0.470 4.810 4.340 0.000 0.000 0.284 5 R C -1.533 174.765 176.300 -0.004 0.000 1.031 5 R CA -0.452 55.649 56.100 0.002 0.000 0.904 5 R CB 1.338 31.637 30.300 -0.001 0.000 1.199 5 R HN -0.064 nan 8.270 nan 0.000 0.443 6 L N 4.181 125.411 121.223 0.012 0.000 2.356 6 L HA 0.532 4.872 4.340 0.000 0.000 0.277 6 L C -0.836 176.048 176.870 0.023 0.000 0.996 6 L CA -1.073 53.774 54.840 0.011 0.000 0.822 6 L CB 2.314 44.408 42.059 0.059 0.000 1.256 6 L HN 0.299 nan 8.230 nan 0.000 0.413 7 V N 5.118 125.037 119.914 0.010 0.000 2.334 7 V HA 0.449 4.569 4.120 0.000 0.000 0.281 7 V C -0.093 176.019 176.094 0.030 0.000 1.016 7 V CA -0.350 61.962 62.300 0.019 0.000 0.832 7 V CB 1.551 33.379 31.823 0.009 0.000 0.999 7 V HN 0.504 nan 8.190 nan 0.000 0.439 8 L N 3.656 124.910 121.223 0.051 0.000 2.329 8 L HA 0.605 4.945 4.340 0.000 0.000 0.279 8 L C -0.479 176.430 176.870 0.065 0.000 1.014 8 L CA -0.601 54.281 54.840 0.070 0.000 0.814 8 L CB 2.065 44.186 42.059 0.103 0.000 1.257 8 L HN 0.469 nan 8.230 nan 0.000 0.424 9 D N 2.776 123.221 120.400 0.076 0.000 2.359 9 D HA 0.406 5.046 4.640 0.000 0.000 0.230 9 D C -0.968 175.401 176.300 0.114 0.000 1.118 9 D CA -0.082 53.975 54.000 0.095 0.000 0.844 9 D CB 1.425 42.304 40.800 0.131 0.000 1.059 9 D HN 0.071 nan 8.370 nan 0.000 0.493 10 V N 4.680 124.642 119.914 0.081 0.000 2.680 10 V HA 0.420 4.540 4.120 0.000 0.000 0.309 10 V C 0.150 176.270 176.094 0.044 0.000 1.052 10 V CA -0.866 61.475 62.300 0.070 0.000 0.908 10 V CB 1.993 33.847 31.823 0.052 0.000 1.001 10 V HN 0.439 nan 8.190 nan 0.000 0.431 11 L N 4.338 125.584 121.223 0.039 0.000 2.295 11 L HA 0.637 4.977 4.340 0.000 0.000 0.285 11 L C -0.151 176.724 176.870 0.009 0.000 1.035 11 L CA -0.237 54.609 54.840 0.010 0.000 0.806 11 L CB 1.458 43.516 42.059 -0.001 0.000 1.214 11 L HN 0.572 nan 8.230 nan 0.000 0.426 12 K N 4.246 124.647 120.400 0.002 0.000 2.464 12 K HA 0.537 4.857 4.320 0.000 0.000 0.253 12 K C -2.685 173.913 176.600 -0.003 0.000 0.933 12 K CA -1.926 54.362 56.287 0.001 0.000 0.801 12 K CB 2.571 35.072 32.500 0.003 0.000 1.271 12 K HN 0.109 nan 8.250 nan 0.000 0.430 13 P HA 0.013 nan 4.420 nan 0.000 0.265 13 P C 0.594 177.891 177.300 -0.004 0.000 1.193 13 P CA 0.126 63.223 63.100 -0.004 0.000 0.765 13 P CB 0.442 32.140 31.700 -0.003 0.000 0.823 14 I N 2.348 122.915 120.570 -0.005 0.000 2.502 14 I HA -0.230 3.940 4.170 0.000 0.000 0.258 14 I C 0.940 177.055 176.117 -0.003 0.000 1.172 14 I CA 1.414 62.712 61.300 -0.004 0.000 1.430 14 I CB 0.031 38.028 38.000 -0.005 0.000 1.086 14 I HN 0.430 nan 8.210 nan 0.000 0.440 15 R N -1.107 119.391 120.500 -0.003 0.000 2.836 15 R HA 0.766 5.106 4.340 0.000 0.000 0.269 15 R C -0.164 176.135 176.300 -0.002 0.000 1.010 15 R CA -0.325 55.773 56.100 -0.002 0.000 0.930 15 R CB 1.320 31.618 30.300 -0.002 0.000 1.218 15 R HN 0.006 nan 8.270 nan 0.000 0.473 16 G N 0.161 108.960 108.800 -0.002 0.000 2.249 16 G HA2 -0.037 3.923 3.960 0.000 0.000 0.089 16 G HA3 -0.037 3.923 3.960 0.000 0.000 0.089 16 G C -1.111 173.788 174.900 -0.002 0.000 1.206 16 G CA -0.417 44.681 45.100 -0.002 0.000 1.190 16 G HN 0.659 nan 8.290 nan 0.000 0.454 17 T N 2.304 116.857 114.554 -0.002 0.000 2.817 17 T HA 0.476 4.826 4.350 0.000 0.000 0.295 17 T C 1.069 175.768 174.700 -0.001 0.000 0.958 17 T CA 0.792 62.891 62.100 -0.002 0.000 1.157 17 T CB 0.702 69.569 68.868 -0.003 0.000 0.898 17 T HN 1.410 nan 8.240 nan 0.000 0.536 18 S N 3.446 119.146 115.700 -0.001 0.000 2.573 18 S HA 0.098 4.568 4.470 0.000 0.000 0.277 18 S C 1.696 176.296 174.600 0.001 0.000 1.346 18 S CA -0.733 57.467 58.200 0.000 0.000 1.034 18 S CB -0.010 63.190 63.200 0.000 0.000 0.879 18 S HN 0.725 nan 8.310 nan 0.000 0.528 19 I N 0.392 120.963 120.570 0.002 0.000 2.614 19 I HA -0.026 4.144 4.170 0.000 0.000 0.258 19 I C 1.653 177.772 176.117 0.003 0.000 1.189 19 I CA 0.758 62.060 61.300 0.003 0.000 1.462 19 I CB -0.547 37.456 38.000 0.005 0.000 1.092 19 I HN 0.459 nan 8.210 nan 0.000 0.442 20 V N 2.150 122.065 119.914 0.003 0.000 2.237 20 V HA -0.245 3.875 4.120 0.000 0.000 0.245 20 V C 2.316 178.411 176.094 0.002 0.000 1.046 20 V CA 2.372 64.673 62.300 0.003 0.000 1.007 20 V CB -0.836 30.988 31.823 0.002 0.000 0.638 20 V HN 0.452 nan 8.190 nan 0.000 0.445 21 D N -0.153 120.247 120.400 0.001 0.000 2.149 21 D HA -0.158 4.482 4.640 0.000 0.000 0.198 21 D C 1.988 178.288 176.300 0.000 0.000 0.990 21 D CA 1.170 55.170 54.000 0.000 0.000 0.839 21 D CB -0.158 40.641 40.800 -0.001 0.000 0.948 21 D HN 0.318 nan 8.370 nan 0.000 0.460 22 L N 1.094 122.317 121.223 0.001 0.000 2.056 22 L HA -0.056 4.284 4.340 0.000 0.000 0.207 22 L C 2.210 179.082 176.870 0.003 0.000 1.078 22 L CA 1.666 56.506 54.840 0.001 0.000 0.749 22 L CB -0.792 41.269 42.059 0.002 0.000 0.901 22 L HN -0.053 nan 8.230 nan 0.000 0.433 23 A N -0.805 122.018 122.820 0.005 0.000 1.902 23 A HA -0.275 4.045 4.320 0.000 0.000 0.217 23 A C 2.320 179.907 177.584 0.005 0.000 1.181 23 A CA 1.813 53.854 52.037 0.006 0.000 0.623 23 A CB -0.733 18.271 19.000 0.007 0.000 0.818 23 A HN 0.625 nan 8.150 nan 0.000 0.443 24 E N -0.312 119.890 120.200 0.003 0.000 2.051 24 E HA -0.217 4.133 4.350 0.000 0.000 0.192 24 E C 2.260 178.861 176.600 0.002 0.000 0.991 24 E CA 1.206 57.608 56.400 0.003 0.000 0.799 24 E CB -0.121 29.581 29.700 0.002 0.000 0.748 24 E HN 0.596 nan 8.360 nan 0.000 0.449 25 R N 0.122 120.623 120.500 0.001 0.000 2.073 25 R HA -0.100 4.240 4.340 0.000 0.000 0.234 25 R C 2.547 178.847 176.300 -0.001 0.000 1.134 25 R CA 1.644 57.743 56.100 -0.001 0.000 0.952 25 R CB -0.359 29.939 30.300 -0.004 0.000 0.850 25 R HN 0.306 nan 8.270 nan 0.000 0.433 26 I N 0.849 121.420 120.570 0.001 0.000 2.286 26 I HA -0.284 3.886 4.170 0.000 0.000 0.248 26 I C 2.441 178.562 176.117 0.007 0.000 1.115 26 I CA 1.553 62.856 61.300 0.004 0.000 1.392 26 I CB -0.383 37.622 38.000 0.008 0.000 1.065 26 I HN 0.246 nan 8.210 nan 0.000 0.418 27 S N 0.486 116.190 115.700 0.007 0.000 2.474 27 S HA -0.123 4.347 4.470 0.000 0.000 0.235 27 S C 1.759 176.362 174.600 0.006 0.000 0.997 27 S CA 0.705 58.910 58.200 0.008 0.000 0.949 27 S CB -0.328 62.876 63.200 0.007 0.000 0.766 27 S HN 0.443 nan 8.310 nan 0.000 0.517 28 K N 0.471 120.874 120.400 0.004 0.000 2.426 28 K HA 0.298 4.618 4.320 0.000 0.000 0.193 28 K C 0.166 176.768 176.600 0.003 0.000 1.028 28 K CA -0.116 56.173 56.287 0.003 0.000 1.047 28 K CB -0.136 32.365 32.500 0.001 0.000 0.821 28 K HN 0.415 nan 8.250 nan 0.000 0.513 29 L N 1.969 123.195 121.223 0.004 0.000 2.467 29 L HA 0.003 4.343 4.340 0.000 0.000 0.270 29 L C 0.245 177.119 176.870 0.007 0.000 1.205 29 L CA -0.261 54.581 54.840 0.004 0.000 0.828 29 L CB 0.233 42.295 42.059 0.005 0.000 1.101 29 L HN 0.067 nan 8.230 nan 0.000 0.479 30 D N 1.769 122.173 120.400 0.007 0.000 2.493 30 D HA 0.180 4.820 4.640 0.000 0.000 0.240 30 D C 1.025 177.332 176.300 0.012 0.000 1.142 30 D CA 1.370 55.375 54.000 0.009 0.000 0.872 30 D CB 1.177 41.982 40.800 0.008 0.000 1.173 30 D HN 0.798 nan 8.370 nan 0.000 0.467 31 G N 1.404 110.211 108.800 0.012 0.000 2.253 31 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 31 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 31 G C 0.441 175.350 174.900 0.015 0.000 0.998 31 G CA 0.120 45.228 45.100 0.014 0.000 0.621 31 G HN 0.537 nan 8.290 nan 0.000 0.524 32 V N 1.350 121.273 119.914 0.015 0.000 2.521 32 V HA 0.330 4.450 4.120 0.000 0.000 0.286 32 V C 1.234 177.335 176.094 0.013 0.000 1.034 32 V CA 1.105 63.414 62.300 0.016 0.000 1.045 32 V CB 1.374 33.207 31.823 0.017 0.000 0.974 32 V HN 0.509 nan 8.190 nan 0.000 0.480 33 E N 2.895 123.102 120.200 0.012 0.000 2.447 33 E HA 0.343 4.693 4.350 0.000 0.000 0.204 33 E C 0.762 177.367 176.600 0.010 0.000 0.977 33 E CA 0.444 56.850 56.400 0.010 0.000 0.950 33 E CB 1.168 30.873 29.700 0.009 0.000 0.975 33 E HN 0.841 nan 8.360 nan 0.000 0.496 34 G N 0.538 109.345 108.800 0.012 0.000 2.691 34 G HA2 0.433 4.393 3.960 0.000 0.000 0.298 34 G HA3 0.433 4.393 3.960 0.000 0.000 0.298 34 G C -1.495 173.414 174.900 0.014 0.000 1.471 34 G CA -0.532 44.575 45.100 0.011 0.000 0.912 34 G HN -0.043 nan 8.290 nan 0.000 0.553 35 V N 1.809 121.731 119.914 0.013 0.000 2.656 35 V HA 0.621 4.741 4.120 0.000 0.000 0.307 35 V C -0.750 175.352 176.094 0.013 0.000 1.051 35 V CA -1.190 61.119 62.300 0.015 0.000 0.893 35 V CB 2.073 33.906 31.823 0.015 0.000 0.999 35 V HN 0.750 nan 8.190 nan 0.000 0.426 36 N N 4.435 123.144 118.700 0.015 0.000 2.483 36 N HA 0.512 5.252 4.740 0.000 0.000 0.267 36 N C -1.389 174.130 175.510 0.015 0.000 0.998 36 N CA -0.328 52.730 53.050 0.013 0.000 0.918 36 N CB 1.503 39.998 38.487 0.012 0.000 1.215 36 N HN 0.675 nan 8.380 nan 0.000 0.500 37 I N 2.295 122.873 120.570 0.013 0.000 2.354 37 I HA 0.275 4.445 4.170 0.000 0.000 0.292 37 I C 0.077 176.201 176.117 0.011 0.000 0.989 37 I CA -0.570 60.738 61.300 0.014 0.000 1.188 37 I CB 1.601 39.609 38.000 0.013 0.000 1.342 37 I HN 0.487 nan 8.210 nan 0.000 0.457 38 S N 4.953 120.660 115.700 0.012 0.000 2.548 38 S HA 0.622 5.092 4.470 0.000 0.000 0.286 38 S C -0.724 173.881 174.600 0.010 0.000 1.098 38 S CA -0.841 57.365 58.200 0.010 0.000 0.930 38 S CB 2.010 65.216 63.200 0.009 0.000 1.070 38 S HN 0.224 nan 8.310 nan 0.000 0.480 39 V N 3.170 123.088 119.914 0.007 0.000 2.455 39 V HA 0.272 4.392 4.120 0.000 0.000 0.273 39 V C 1.694 177.791 176.094 0.005 0.000 1.045 39 V CA 0.380 62.683 62.300 0.005 0.000 0.976 39 V CB 0.504 32.329 31.823 0.003 0.000 0.993 39 V HN 1.202 nan 8.190 nan 0.000 0.475 40 T N 0.359 114.916 114.554 0.005 0.000 2.983 40 T HA 0.132 4.482 4.350 0.000 0.000 0.250 40 T C 0.285 174.985 174.700 0.001 0.000 1.037 40 T CA 0.680 62.783 62.100 0.005 0.000 1.142 40 T CB 0.191 69.064 68.868 0.009 0.000 0.876 40 T HN 0.752 nan 8.240 nan 0.000 0.455 41 D N 0.655 121.053 120.400 -0.003 0.000 2.692 41 D HA 0.469 5.109 4.640 0.000 0.000 0.290 41 D C -1.043 175.251 176.300 -0.010 0.000 1.281 41 D CA -0.942 53.053 54.000 -0.007 0.000 0.804 41 D CB 1.035 41.829 40.800 -0.010 0.000 1.331 41 D HN 0.543 nan 8.370 nan 0.000 0.432 42 M N -0.855 118.739 119.600 -0.011 0.000 2.322 42 M HA 0.502 4.982 4.480 0.000 0.000 0.285 42 M C -1.699 174.594 176.300 -0.013 0.000 1.119 42 M CA -0.816 54.477 55.300 -0.012 0.000 0.953 42 M CB 2.769 35.364 32.600 -0.008 0.000 1.701 42 M HN 0.086 nan 8.290 nan 0.000 0.479 43 D N 1.814 122.204 120.400 -0.016 0.000 2.348 43 D HA 0.192 4.832 4.640 0.000 0.000 0.272 43 D C 1.595 177.889 176.300 -0.011 0.000 1.237 43 D CA 0.136 54.127 54.000 -0.015 0.000 1.042 43 D CB 1.108 41.897 40.800 -0.018 0.000 1.117 43 D HN 0.644 nan 8.370 nan 0.000 0.548 44 V N -1.577 118.331 119.914 -0.010 0.000 2.427 44 V HA -0.137 3.983 4.120 0.000 0.000 0.248 44 V C 1.586 177.675 176.094 -0.008 0.000 1.051 44 V CA 2.068 64.364 62.300 -0.008 0.000 1.048 44 V CB -0.762 31.057 31.823 -0.007 0.000 0.666 44 V HN 0.694 nan 8.190 nan 0.000 0.456 45 E N 1.363 121.557 120.200 -0.009 0.000 2.572 45 E HA 0.182 4.532 4.350 0.000 0.000 0.220 45 E C 0.745 177.339 176.600 -0.010 0.000 0.945 45 E CA 0.518 56.913 56.400 -0.008 0.000 1.070 45 E CB 0.529 30.224 29.700 -0.008 0.000 1.090 45 E HN 0.682 nan 8.360 nan 0.000 0.506 46 T N -1.301 113.246 114.554 -0.013 0.000 2.906 46 T HA 0.613 4.963 4.350 0.000 0.000 0.295 46 T C -0.616 174.076 174.700 -0.015 0.000 1.061 46 T CA -0.852 61.239 62.100 -0.014 0.000 1.000 46 T CB 2.143 70.998 68.868 -0.021 0.000 1.103 46 T HN 0.102 nan 8.240 nan 0.000 0.486 47 M N 2.031 121.623 119.600 -0.012 0.000 2.294 47 M HA 0.596 5.076 4.480 0.000 0.000 0.335 47 M C 0.028 176.322 176.300 -0.011 0.000 1.079 47 M CA -0.496 54.798 55.300 -0.010 0.000 0.982 47 M CB 1.428 34.025 32.600 -0.004 0.000 1.651 47 M HN 1.036 nan 8.290 nan 0.000 0.437 48 G N 5.925 114.718 108.800 -0.012 0.000 2.319 48 G HA2 0.614 4.574 3.960 0.000 0.000 0.308 48 G HA3 0.614 4.574 3.960 0.000 0.000 0.308 48 G C -1.187 173.715 174.900 0.003 0.000 1.117 48 G CA -0.522 44.572 45.100 -0.010 0.000 0.903 48 G HN 0.685 nan 8.290 nan 0.000 0.436 49 L N 2.187 123.417 121.223 0.013 0.000 2.362 49 L HA 0.547 4.887 4.340 0.000 0.000 0.271 49 L C 0.010 176.896 176.870 0.028 0.000 1.002 49 L CA -0.828 54.023 54.840 0.018 0.000 0.818 49 L CB 2.605 44.675 42.059 0.018 0.000 1.298 49 L HN 0.418 nan 8.230 nan 0.000 0.420 50 M N 4.402 124.017 119.600 0.025 0.000 2.101 50 M HA 0.506 4.986 4.480 0.000 0.000 0.340 50 M C -1.266 175.050 176.300 0.028 0.000 1.057 50 M CA -0.349 54.968 55.300 0.029 0.000 0.984 50 M CB 0.838 33.453 32.600 0.025 0.000 1.560 50 M HN 0.491 nan 8.290 nan 0.000 0.435 51 I N 6.870 127.461 120.570 0.035 0.000 2.328 51 I HA 0.348 4.518 4.170 0.000 0.000 0.287 51 I C -0.651 175.488 176.117 0.036 0.000 1.012 51 I CA -0.503 60.818 61.300 0.034 0.000 1.195 51 I CB 1.096 39.120 38.000 0.040 0.000 1.350 51 I HN 0.662 nan 8.210 nan 0.000 0.464 52 I N 7.560 128.146 120.570 0.028 0.000 2.312 52 I HA 0.409 4.579 4.170 0.000 0.000 0.290 52 I C -0.193 175.940 176.117 0.027 0.000 1.008 52 I CA -0.408 60.908 61.300 0.026 0.000 1.226 52 I CB 1.078 39.089 38.000 0.018 0.000 1.371 52 I HN 0.390 nan 8.210 nan 0.000 0.468 53 I N 6.334 126.923 120.570 0.033 0.000 2.404 53 I HA 0.407 4.577 4.170 0.000 0.000 0.293 53 I C -0.137 175.996 176.117 0.027 0.000 0.992 53 I CA -0.531 60.789 61.300 0.033 0.000 1.149 53 I CB 1.550 39.579 38.000 0.048 0.000 1.315 53 I HN 0.551 nan 8.210 nan 0.000 0.446 54 E N 3.749 123.961 120.200 0.021 0.000 2.256 54 E HA 0.802 5.152 4.350 0.000 0.000 0.267 54 E C -0.193 176.417 176.600 0.017 0.000 0.892 54 E CA -0.722 55.688 56.400 0.017 0.000 0.775 54 E CB 2.985 32.692 29.700 0.012 0.000 1.207 54 E HN 0.858 nan 8.360 nan 0.000 0.420 55 G N 0.605 109.414 108.800 0.015 0.000 2.441 55 G HA2 0.242 4.202 3.960 0.000 0.000 0.225 55 G HA3 0.242 4.202 3.960 0.000 0.000 0.225 55 G C -1.283 173.624 174.900 0.013 0.000 1.200 55 G CA -0.517 44.592 45.100 0.014 0.000 0.947 55 G HN 0.371 nan 8.290 nan 0.000 0.484 56 T N 1.004 115.567 114.554 0.014 0.000 2.886 56 T HA 0.542 4.892 4.350 0.000 0.000 0.292 56 T C 0.448 175.157 174.700 0.015 0.000 1.012 56 T CA 0.612 62.719 62.100 0.012 0.000 0.982 56 T CB 1.322 70.196 68.868 0.009 0.000 1.018 56 T HN 2.214 nan 8.240 nan 0.000 0.451 57 S N 2.078 117.787 115.700 0.015 0.000 3.280 57 S HA -0.183 4.287 4.470 0.000 0.000 0.349 57 S C 0.207 174.824 174.600 0.029 0.000 0.936 57 S CA 0.073 58.285 58.200 0.020 0.000 1.301 57 S CB -2.030 61.179 63.200 0.016 0.000 0.907 57 S HN 0.674 nan 8.310 nan 0.000 0.516 58 L N 1.350 122.595 121.223 0.036 0.000 2.499 58 L HA 0.197 4.537 4.340 0.000 0.000 0.273 58 L C 1.131 178.046 176.870 0.074 0.000 1.195 58 L CA -0.073 54.798 54.840 0.052 0.000 0.882 58 L CB 0.170 42.267 42.059 0.062 0.000 1.133 58 L HN 0.493 nan 8.230 nan 0.000 0.483 59 N N 2.777 121.519 118.700 0.069 0.000 2.469 59 N HA -0.015 4.725 4.740 0.000 0.000 0.239 59 N C 0.511 176.088 175.510 0.113 0.000 1.053 59 N CA -0.118 52.979 53.050 0.079 0.000 0.937 59 N CB 0.557 39.067 38.487 0.039 0.000 1.163 59 N HN 0.497 nan 8.380 nan 0.000 0.509 60 F N 3.999 123.949 119.950 -0.000 0.000 2.171 60 F HA -0.123 4.404 4.527 0.000 0.000 0.300 60 F C 1.465 177.266 175.800 0.000 0.000 1.090 60 F CA 1.361 59.361 58.000 -0.000 0.000 1.293 60 F CB 0.183 39.182 39.000 -0.001 0.000 1.013 60 F HN 0.429 nan 8.300 nan 0.000 0.486 61 D N 0.486 120.836 120.400 -0.082 0.000 2.104 61 D HA -0.200 4.440 4.640 0.000 0.000 0.194 61 D C 1.896 178.087 176.300 -0.181 0.000 0.994 61 D CA 1.733 55.630 54.000 -0.172 0.000 0.830 61 D CB -0.546 40.228 40.800 -0.042 0.000 0.959 61 D HN 0.327 nan 8.370 nan 0.000 0.452 62 D N 0.251 120.591 120.400 -0.099 0.000 2.117 62 D HA -0.084 4.556 4.640 0.000 0.000 0.197 62 D C 2.355 178.591 176.300 -0.107 0.000 0.987 62 D CA 0.389 54.342 54.000 -0.078 0.000 0.829 62 D CB -0.282 40.497 40.800 -0.035 0.000 0.961 62 D HN 0.278 nan 8.370 nan 0.000 0.460 63 I N 0.731 121.227 120.570 -0.124 0.000 2.179 63 I HA -0.249 3.921 4.170 0.000 0.000 0.242 63 I C 2.640 178.641 176.117 -0.194 0.000 1.088 63 I CA 0.927 62.157 61.300 -0.116 0.000 1.357 63 I CB -0.197 37.775 38.000 -0.046 0.000 1.051 63 I HN -0.054 nan 8.210 nan 0.000 0.409 64 R N 1.622 121.888 120.500 -0.390 0.000 2.091 64 R HA -0.240 4.100 4.340 0.000 0.000 0.238 64 R C 2.313 178.492 176.300 -0.203 0.000 1.136 64 R CA 1.825 57.696 56.100 -0.382 0.000 0.959 64 R CB -0.255 29.665 30.300 -0.634 0.000 0.856 64 R HN 0.221 nan 8.270 nan 0.000 0.437 65 K N 0.366 120.662 120.400 -0.173 0.000 2.063 65 K HA -0.205 4.116 4.320 0.000 0.000 0.208 65 K C 2.227 178.782 176.600 -0.075 0.000 1.048 65 K CA 1.939 58.165 56.287 -0.103 0.000 0.928 65 K CB -0.156 32.295 32.500 -0.083 0.000 0.713 65 K HN 0.269 nan 8.250 nan 0.000 0.442 66 M N 0.753 120.309 119.600 -0.073 0.000 2.117 66 M HA -0.167 4.313 4.480 0.000 0.000 0.262 66 M C 1.778 178.054 176.300 -0.041 0.000 1.065 66 M CA 1.442 56.714 55.300 -0.048 0.000 1.114 66 M CB -0.005 32.571 32.600 -0.040 0.000 1.361 66 M HN 0.147 nan 8.290 nan 0.000 0.408 67 L N -0.055 121.137 121.223 -0.051 0.000 2.046 67 L HA -0.205 4.135 4.340 0.000 0.000 0.208 67 L C 2.319 179.171 176.870 -0.030 0.000 1.077 67 L CA 1.505 56.324 54.840 -0.035 0.000 0.747 67 L CB -0.803 41.234 42.059 -0.036 0.000 0.896 67 L HN 0.385 nan 8.230 nan 0.000 0.432 68 E N 0.125 120.300 120.200 -0.041 0.000 2.051 68 E HA -0.250 4.100 4.350 0.000 0.000 0.192 68 E C 2.083 178.669 176.600 -0.023 0.000 0.991 68 E CA 1.345 57.727 56.400 -0.030 0.000 0.799 68 E CB -0.084 29.593 29.700 -0.038 0.000 0.748 68 E HN 0.509 nan 8.360 nan 0.000 0.449 69 E N 0.507 120.691 120.200 -0.026 0.000 2.160 69 E HA -0.173 4.177 4.350 0.000 0.000 0.195 69 E C 1.451 178.042 176.600 -0.015 0.000 0.991 69 E CA 0.736 57.124 56.400 -0.020 0.000 0.810 69 E CB 0.092 29.779 29.700 -0.022 0.000 0.742 69 E HN 0.169 nan 8.360 nan 0.000 0.466 70 E N -0.587 119.604 120.200 -0.015 0.000 2.476 70 E HA 0.042 4.393 4.350 0.000 0.000 0.191 70 E C 0.964 177.560 176.600 -0.008 0.000 1.064 70 E CA 0.518 56.912 56.400 -0.010 0.000 0.866 70 E CB 0.764 30.458 29.700 -0.010 0.000 0.952 70 E HN 0.381 nan 8.360 nan 0.000 0.492 71 G N 0.824 109.619 108.800 -0.008 0.000 2.141 71 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 71 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 71 G C 0.446 175.345 174.900 -0.002 0.000 0.982 71 G CA 0.224 45.321 45.100 -0.005 0.000 0.662 71 G HN 0.332 nan 8.290 nan 0.000 0.527 72 C N 0.515 119.814 119.300 -0.003 0.000 2.382 72 C HA 0.917 5.377 4.460 0.000 0.000 0.363 72 C C 0.907 175.901 174.990 0.007 0.000 1.213 72 C CA 0.190 59.210 59.018 0.003 0.000 2.363 72 C CB 1.191 28.933 27.740 0.004 0.000 2.397 72 C HN 1.256 nan 8.230 nan 0.000 0.573 73 A N 1.644 124.477 122.820 0.021 0.000 2.355 73 A HA 0.781 5.101 4.320 0.000 0.000 0.317 73 A C -0.724 176.895 177.584 0.059 0.000 1.094 73 A CA -0.441 51.616 52.037 0.034 0.000 0.764 73 A CB 0.466 19.490 19.000 0.041 0.000 1.230 73 A HN 0.815 nan 8.150 nan 0.000 0.448 74 I N 3.493 124.102 120.570 0.066 0.000 2.322 74 I HA 0.091 4.261 4.170 0.000 0.000 0.292 74 I C 1.489 177.679 176.117 0.122 0.000 1.060 74 I CA -0.100 61.258 61.300 0.096 0.000 1.309 74 I CB 0.608 38.672 38.000 0.106 0.000 1.415 74 I HN 0.984 nan 8.210 nan 0.000 0.492 75 H N 4.745 123.836 119.070 0.035 0.000 2.403 75 H HA 0.037 4.593 4.556 -0.000 0.000 0.298 75 H C 0.434 175.781 175.328 0.032 0.000 1.059 75 H CA 0.750 56.816 56.048 0.028 0.000 1.363 75 H CB 0.766 30.540 29.762 0.021 0.000 1.410 75 H HN 0.558 nan 8.280 nan 0.000 0.528 76 S N -0.210 115.469 115.700 -0.035 0.000 2.548 76 S HA 0.297 4.768 4.470 0.000 0.000 0.278 76 S C -1.195 173.406 174.600 0.001 0.000 1.150 76 S CA -0.797 57.346 58.200 -0.094 0.000 0.907 76 S CB 0.880 63.987 63.200 -0.155 0.000 1.108 76 S HN 0.253 nan 8.310 nan 0.000 0.459 77 I N 4.588 125.149 120.570 -0.013 0.000 2.294 77 I HA 0.263 4.433 4.170 0.000 0.000 0.295 77 I C 0.356 176.449 176.117 -0.039 0.000 1.098 77 I CA -0.430 60.857 61.300 -0.022 0.000 1.277 77 I CB 0.781 38.728 38.000 -0.089 0.000 1.434 77 I HN 0.633 nan 8.210 nan 0.000 0.498 78 D N 4.158 124.548 120.400 -0.018 0.000 2.194 78 D HA -0.037 4.603 4.640 0.000 0.000 0.204 78 D C 0.675 176.960 176.300 -0.026 0.000 0.964 78 D CA 1.137 55.126 54.000 -0.017 0.000 0.846 78 D CB 0.437 41.239 40.800 0.003 0.000 0.962 78 D HN 0.639 nan 8.370 nan 0.000 0.490 79 E N -0.274 119.907 120.200 -0.032 0.000 2.352 79 E HA 0.420 4.770 4.350 0.000 0.000 0.280 79 E C -1.966 174.601 176.600 -0.054 0.000 0.930 79 E CA -0.639 55.739 56.400 -0.037 0.000 0.765 79 E CB 2.540 32.227 29.700 -0.021 0.000 1.219 79 E HN -0.191 nan 8.360 nan 0.000 0.434 80 V N 4.146 124.021 119.914 -0.065 0.000 2.760 80 V HA 0.651 4.771 4.120 0.000 0.000 0.309 80 V C -1.695 174.367 176.094 -0.054 0.000 1.077 80 V CA -0.392 61.862 62.300 -0.076 0.000 0.910 80 V CB 1.922 33.667 31.823 -0.130 0.000 1.008 80 V HN 0.545 nan 8.190 nan 0.000 0.424 81 V N 5.370 125.260 119.914 -0.040 0.000 2.540 81 V HA 0.775 4.895 4.120 0.000 0.000 0.302 81 V C -0.082 175.996 176.094 -0.026 0.000 1.035 81 V CA -0.193 62.090 62.300 -0.028 0.000 0.873 81 V CB 1.818 33.630 31.823 -0.018 0.000 0.992 81 V HN 0.979 nan 8.190 nan 0.000 0.428 82 S N 2.488 118.174 115.700 -0.024 0.000 2.569 82 S HA 0.955 5.425 4.470 0.000 0.000 0.280 82 S C -0.127 174.466 174.600 -0.013 0.000 1.111 82 S CA 0.528 58.717 58.200 -0.019 0.000 0.887 82 S CB 1.730 64.915 63.200 -0.025 0.000 1.095 82 S HN 1.967 nan 8.310 nan 0.000 0.476 83 G N 3.566 112.361 108.800 -0.008 0.000 2.352 83 G HA2 -0.121 3.839 3.960 0.000 0.000 0.324 83 G HA3 -0.121 3.839 3.960 0.000 0.000 0.324 83 G C -0.062 174.836 174.900 -0.004 0.000 1.249 83 G CA -0.067 45.030 45.100 -0.006 0.000 1.053 83 G HN 0.594 nan 8.290 nan 0.000 0.492 84 N N 0.715 119.413 118.700 -0.003 0.000 2.216 84 N HA 0.040 4.780 4.740 0.000 0.000 0.183 84 N C 1.246 176.755 175.510 -0.002 0.000 1.017 84 N CA 1.783 54.832 53.050 -0.002 0.000 0.861 84 N CB -0.215 38.271 38.487 -0.002 0.000 0.986 84 N HN 0.848 nan 8.380 nan 0.000 0.428 85 R N -0.416 120.082 120.500 -0.003 0.000 2.854 85 R HA 0.465 4.805 4.340 0.000 0.000 0.271 85 R C -0.669 175.628 176.300 -0.004 0.000 0.994 85 R CA -0.795 55.303 56.100 -0.003 0.000 0.945 85 R CB 1.289 31.588 30.300 -0.002 0.000 1.194 85 R HN -0.252 nan 8.270 nan 0.000 0.476 86 I N 2.822 123.390 120.570 -0.003 0.000 2.505 86 I HA 0.095 4.265 4.170 0.000 0.000 0.287 86 I C 0.206 176.320 176.117 -0.005 0.000 1.104 86 I CA -0.279 61.018 61.300 -0.004 0.000 1.387 86 I CB 0.185 38.183 38.000 -0.003 0.000 1.404 86 I HN 0.530 nan 8.210 nan 0.000 0.528 87 I N 6.347 126.913 120.570 -0.007 0.000 2.392 87 I HA 0.287 4.457 4.170 0.000 0.000 0.295 87 I C 0.718 176.830 176.117 -0.008 0.000 0.985 87 I CA -0.553 60.742 61.300 -0.008 0.000 1.221 87 I CB 1.346 39.340 38.000 -0.009 0.000 1.366 87 I HN 0.463 nan 8.210 nan 0.000 0.467 88 E N 3.012 123.208 120.200 -0.007 0.000 2.250 88 E HA 0.501 4.851 4.350 0.000 0.000 0.265 88 E C 0.069 176.664 176.600 -0.008 0.000 1.033 88 E CA -0.421 55.975 56.400 -0.007 0.000 0.888 88 E CB 1.868 31.565 29.700 -0.004 0.000 1.151 88 E HN 0.756 nan 8.360 nan 0.000 0.412 89 G N 0.903 109.699 108.800 -0.008 0.000 2.504 89 G HA2 0.236 4.196 3.960 0.000 0.000 0.288 89 G HA3 0.236 4.196 3.960 0.000 0.000 0.288 89 G C 0.151 175.047 174.900 -0.006 0.000 1.182 89 G CA -0.311 44.784 45.100 -0.008 0.000 0.894 89 G HN 0.287 nan 8.290 nan 0.000 0.521 90 K N 0.000 120.396 120.400 -0.006 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 90 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543