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 3d3b_1_J DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMQNQR IRIRLKAFDH RLIDQATAEI VETAKRTGAQ VRGPIPLPTR DATA SEQUENCE SRTHLRLVDI VEPTEKTVDA LMRLDLAAGV DVQISLG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 -4 G C 0.000 174.899 174.900 -0.001 0.000 0.946 -4 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -3 P HA 0.350 nan 4.420 nan 0.000 0.269 -3 P C 0.904 178.203 177.300 -0.001 0.000 1.217 -3 P CA -0.507 62.592 63.100 -0.001 0.000 0.783 -3 P CB 0.668 32.367 31.700 -0.001 0.000 0.898 -2 L N 0.126 121.348 121.223 -0.001 0.000 2.552 -2 L HA 0.118 4.467 4.340 0.014 0.000 0.227 -2 L C 1.443 178.312 176.870 -0.001 0.000 1.146 -2 L CA 0.622 55.462 54.840 -0.001 0.000 0.858 -2 L CB -1.053 41.005 42.059 -0.001 0.000 0.969 -2 L HN 0.893 nan 8.230 nan 0.000 0.451 -1 G N 0.440 109.240 108.800 -0.001 0.000 2.562 -1 G HA2 -0.351 3.617 3.960 0.014 0.000 0.250 -1 G HA3 -0.351 3.617 3.960 0.014 0.000 0.250 -1 G C 0.711 175.610 174.900 -0.001 0.000 1.269 -1 G CA 0.155 45.255 45.100 -0.001 0.000 0.919 -1 G HN 0.312 nan 8.290 nan 0.000 0.574 0 S N -0.777 114.922 115.700 -0.001 0.000 2.522 0 S HA 0.220 4.699 4.470 0.014 0.000 0.227 0 S C 1.586 176.185 174.600 -0.001 0.000 0.986 0 S CA 1.381 59.580 58.200 -0.001 0.000 0.929 0 S CB -0.134 63.066 63.200 -0.001 0.000 0.769 0 S HN 1.514 nan 8.310 nan 0.000 0.529 1 M N 0.501 120.100 119.600 -0.001 0.000 2.393 1 M HA -0.216 4.273 4.480 0.014 0.000 0.201 1 M C -0.512 175.788 176.300 -0.001 0.000 0.403 1 M CA 0.438 55.738 55.300 -0.001 0.000 0.471 1 M CB -1.657 30.942 32.600 -0.001 0.000 1.669 1 M HN 0.460 nan 8.290 nan 0.000 0.864 2 Q N 1.049 120.849 119.800 -0.001 0.000 2.274 2 Q HA 0.077 4.425 4.340 0.014 0.000 0.280 2 Q C 0.989 176.989 176.000 -0.001 0.000 1.047 2 Q CA 0.043 55.845 55.803 -0.001 0.000 0.907 2 Q CB 0.297 29.034 28.738 -0.001 0.000 1.171 2 Q HN 0.345 nan 8.270 nan 0.000 0.381 3 N N 0.915 119.615 118.700 -0.001 0.000 2.828 3 N HA -0.188 4.561 4.740 0.014 0.000 0.248 3 N C -1.012 174.497 175.510 -0.001 0.000 1.044 3 N CA 1.093 54.143 53.050 -0.001 0.000 0.851 3 N CB -0.629 37.857 38.487 -0.001 0.000 1.136 3 N HN 0.638 nan 8.380 nan 0.000 0.572 4 Q N 0.115 119.914 119.800 -0.001 0.000 2.214 4 Q HA 0.508 4.857 4.340 0.014 0.000 0.251 4 Q C 0.331 176.331 176.000 -0.001 0.000 0.936 4 Q CA -0.502 55.300 55.803 -0.001 0.000 0.894 4 Q CB 2.393 31.130 28.738 -0.001 0.000 1.252 4 Q HN 0.231 nan 8.270 nan 0.000 0.448 5 R N 1.897 122.396 120.500 -0.001 0.000 2.621 5 R HA 0.441 4.789 4.340 0.014 0.000 0.284 5 R C -1.349 174.950 176.300 -0.002 0.000 0.998 5 R CA -0.570 55.529 56.100 -0.001 0.000 0.895 5 R CB 1.095 31.394 30.300 -0.001 0.000 1.195 5 R HN 0.629 nan 8.270 nan 0.000 0.450 6 I N 4.582 125.151 120.570 -0.002 0.000 2.352 6 I HA 0.287 4.465 4.170 0.014 0.000 0.290 6 I C 0.258 176.374 176.117 -0.002 0.000 1.036 6 I CA -0.308 60.991 61.300 -0.002 0.000 1.336 6 I CB 1.020 39.019 38.000 -0.002 0.000 1.407 6 I HN 0.437 nan 8.210 nan 0.000 0.497 7 R N 7.114 127.612 120.500 -0.003 0.000 2.338 7 R HA 0.711 5.059 4.340 0.014 0.000 0.317 7 R C -0.952 175.346 176.300 -0.004 0.000 0.968 7 R CA -0.648 55.450 56.100 -0.003 0.000 0.849 7 R CB 1.891 32.189 30.300 -0.003 0.000 1.128 7 R HN 0.544 nan 8.270 nan 0.000 0.448 8 I N 2.210 122.778 120.570 -0.004 0.000 2.498 8 I HA 0.421 4.599 4.170 0.014 0.000 0.290 8 I C -0.313 175.801 176.117 -0.005 0.000 1.032 8 I CA -0.801 60.496 61.300 -0.005 0.000 1.073 8 I CB 2.242 40.239 38.000 -0.004 0.000 1.251 8 I HN 0.390 nan 8.210 nan 0.000 0.426 9 R N 6.176 126.671 120.500 -0.007 0.000 2.480 9 R HA 0.729 5.077 4.340 0.014 0.000 0.306 9 R C -1.939 174.353 176.300 -0.012 0.000 0.958 9 R CA -0.625 55.470 56.100 -0.008 0.000 0.861 9 R CB 1.319 31.612 30.300 -0.011 0.000 1.171 9 R HN 0.507 nan 8.270 nan 0.000 0.445 10 L N 3.877 125.094 121.223 -0.009 0.000 2.334 10 L HA 0.570 4.918 4.340 0.014 0.000 0.276 10 L C -0.409 176.452 176.870 -0.015 0.000 1.014 10 L CA -0.470 54.362 54.840 -0.012 0.000 0.815 10 L CB 1.908 43.964 42.059 -0.004 0.000 1.268 10 L HN 0.522 nan 8.230 nan 0.000 0.428 11 K N 2.090 122.469 120.400 -0.036 0.000 2.426 11 K HA 0.966 5.294 4.320 0.014 0.000 0.251 11 K C -1.322 175.231 176.600 -0.078 0.000 0.941 11 K CA -0.964 55.286 56.287 -0.061 0.000 0.808 11 K CB 2.795 35.228 32.500 -0.112 0.000 1.265 11 K HN 0.660 nan 8.250 nan 0.000 0.432 12 A N 1.393 124.172 122.820 -0.069 0.000 2.605 12 A HA 0.474 4.802 4.320 0.014 0.000 0.294 12 A C -0.734 176.859 177.584 0.016 0.000 1.062 12 A CA -0.782 51.219 52.037 -0.060 0.000 0.682 12 A CB 0.317 19.334 19.000 0.027 0.000 1.278 12 A HN 0.733 nan 8.150 nan 0.000 0.410 13 F N 0.078 120.103 119.950 0.125 0.000 2.456 13 F HA 0.042 4.563 4.527 -0.010 0.000 0.298 13 F C 0.916 176.863 175.800 0.245 0.000 1.104 13 F CA 0.736 58.835 58.000 0.165 0.000 1.435 13 F CB 0.598 39.650 39.000 0.087 0.000 1.078 13 F HN 0.542 nan 8.300 nan 0.000 0.546 14 D N -0.117 120.464 120.400 0.301 0.000 2.392 14 D HA 0.008 4.656 4.640 0.014 0.000 0.228 14 D C 1.223 177.491 176.300 -0.054 0.000 1.074 14 D CA -0.208 53.867 54.000 0.125 0.000 0.838 14 D CB 0.450 41.277 40.800 0.044 0.000 1.067 14 D HN 0.287 nan 8.370 nan 0.000 0.511 15 H N 4.220 123.115 119.070 -0.292 0.000 2.456 15 H HA -0.035 4.540 4.556 0.031 0.000 0.296 15 H C 1.053 176.259 175.328 -0.202 0.000 1.079 15 H CA 0.755 56.505 56.048 -0.497 0.000 1.322 15 H CB 0.150 29.463 29.762 -0.747 0.000 1.388 15 H HN 0.352 nan 8.280 nan 0.000 0.538 16 R N 0.508 120.524 120.500 -0.806 0.000 2.081 16 R HA 0.021 4.369 4.340 0.014 0.000 0.235 16 R C 2.878 179.050 176.300 -0.213 0.000 1.131 16 R CA 1.293 57.106 56.100 -0.477 0.000 0.960 16 R CB -0.096 29.945 30.300 -0.430 0.000 0.856 16 R HN 0.280 nan 8.270 nan 0.000 0.436 17 L N 0.294 121.418 121.223 -0.164 0.000 2.093 17 L HA -0.133 4.215 4.340 0.014 0.000 0.208 17 L C 2.487 179.321 176.870 -0.059 0.000 1.085 17 L CA 1.057 55.848 54.840 -0.081 0.000 0.755 17 L CB -0.313 41.719 42.059 -0.045 0.000 0.904 17 L HN 0.213 nan 8.230 nan 0.000 0.435 18 I N -0.122 120.413 120.570 -0.058 0.000 2.315 18 I HA -0.278 3.901 4.170 0.014 0.000 0.248 18 I C 1.918 178.021 176.117 -0.024 0.000 1.117 18 I CA 1.330 62.615 61.300 -0.025 0.000 1.404 18 I CB -0.006 37.998 38.000 0.007 0.000 1.071 18 I HN 0.273 nan 8.210 nan 0.000 0.419 19 D N -0.042 120.336 120.400 -0.037 0.000 2.183 19 D HA -0.203 4.445 4.640 0.014 0.000 0.203 19 D C 1.987 178.273 176.300 -0.023 0.000 0.969 19 D CA 0.823 54.811 54.000 -0.020 0.000 0.842 19 D CB -0.100 40.695 40.800 -0.009 0.000 0.957 19 D HN 0.293 nan 8.370 nan 0.000 0.484 20 Q N 1.007 120.785 119.800 -0.037 0.000 2.079 20 Q HA -0.023 4.325 4.340 0.014 0.000 0.200 20 Q C 1.904 177.891 176.000 -0.021 0.000 0.974 20 Q CA 1.857 57.642 55.803 -0.030 0.000 0.840 20 Q CB -0.432 28.284 28.738 -0.038 0.000 0.898 20 Q HN 0.161 nan 8.270 nan 0.000 0.430 21 A N -0.796 122.011 122.820 -0.021 0.000 1.898 21 A HA -0.155 4.174 4.320 0.014 0.000 0.216 21 A C 2.295 179.873 177.584 -0.010 0.000 1.181 21 A CA 1.922 53.950 52.037 -0.015 0.000 0.620 21 A CB -1.035 17.956 19.000 -0.015 0.000 0.819 21 A HN 0.488 nan 8.150 nan 0.000 0.442 22 T N 0.438 114.987 114.554 -0.008 0.000 2.708 22 T HA -0.063 4.295 4.350 0.014 0.000 0.266 22 T C 2.231 176.929 174.700 -0.004 0.000 1.037 22 T CA 1.699 63.796 62.100 -0.004 0.000 1.146 22 T CB -0.492 68.376 68.868 0.000 0.000 0.865 22 T HN 0.601 nan 8.240 nan 0.000 0.435 23 A N 1.534 124.350 122.820 -0.006 0.000 1.902 23 A HA -0.160 4.168 4.320 0.014 0.000 0.217 23 A C 2.197 179.778 177.584 -0.006 0.000 1.181 23 A CA 1.760 53.794 52.037 -0.005 0.000 0.623 23 A CB -0.572 18.424 19.000 -0.007 0.000 0.818 23 A HN 0.592 nan 8.150 nan 0.000 0.443 24 E N -0.391 119.805 120.200 -0.007 0.000 2.077 24 E HA -0.139 4.220 4.350 0.014 0.000 0.193 24 E C 1.870 178.467 176.600 -0.005 0.000 0.989 24 E CA 1.206 57.602 56.400 -0.007 0.000 0.800 24 E CB -0.275 29.420 29.700 -0.008 0.000 0.746 24 E HN 0.707 nan 8.360 nan 0.000 0.452 25 I N 0.517 121.084 120.570 -0.005 0.000 2.179 25 I HA -0.255 3.924 4.170 0.014 0.000 0.242 25 I C 2.329 178.444 176.117 -0.003 0.000 1.088 25 I CA 0.734 62.031 61.300 -0.004 0.000 1.357 25 I CB -0.192 37.805 38.000 -0.004 0.000 1.051 25 I HN -0.004 nan 8.210 nan 0.000 0.409 26 V N 0.722 120.634 119.914 -0.003 0.000 2.287 26 V HA -0.274 3.854 4.120 0.014 0.000 0.248 26 V C 2.517 178.610 176.094 -0.002 0.000 1.053 26 V CA 1.845 64.144 62.300 -0.002 0.000 1.027 26 V CB -0.641 31.181 31.823 -0.001 0.000 0.646 26 V HN 0.393 nan 8.190 nan 0.000 0.447 27 E N 0.081 120.279 120.200 -0.003 0.000 2.077 27 E HA -0.154 4.205 4.350 0.014 0.000 0.193 27 E C 2.334 178.932 176.600 -0.002 0.000 0.989 27 E CA 1.788 58.187 56.400 -0.002 0.000 0.800 27 E CB -1.026 28.672 29.700 -0.003 0.000 0.746 27 E HN 0.592 nan 8.360 nan 0.000 0.452 28 T N 1.141 115.693 114.554 -0.003 0.000 2.746 28 T HA -0.131 4.227 4.350 0.014 0.000 0.267 28 T C 1.884 176.582 174.700 -0.002 0.000 1.039 28 T CA 1.630 63.728 62.100 -0.003 0.000 1.142 28 T CB -0.291 68.575 68.868 -0.003 0.000 0.866 28 T HN 0.301 nan 8.240 nan 0.000 0.444 29 A N 1.796 124.615 122.820 -0.002 0.000 1.858 29 A HA -0.112 4.216 4.320 0.014 0.000 0.216 29 A C 2.262 179.846 177.584 -0.001 0.000 1.190 29 A CA 1.545 53.581 52.037 -0.002 0.000 0.617 29 A CB -0.424 18.575 19.000 -0.002 0.000 0.827 29 A HN 0.447 nan 8.150 nan 0.000 0.443 30 K N -0.667 119.733 120.400 -0.001 0.000 2.097 30 K HA -0.055 4.273 4.320 0.014 0.000 0.205 30 K C 2.002 178.602 176.600 -0.001 0.000 1.050 30 K CA 1.086 57.372 56.287 -0.001 0.000 0.938 30 K CB -0.144 32.356 32.500 -0.001 0.000 0.718 30 K HN 0.319 nan 8.250 nan 0.000 0.442 31 R N 0.551 121.050 120.500 -0.001 0.000 2.316 31 R HA -0.034 4.315 4.340 0.014 0.000 0.202 31 R C 1.522 177.821 176.300 -0.001 0.000 1.029 31 R CA 1.310 57.409 56.100 -0.001 0.000 1.018 31 R CB -0.006 30.293 30.300 -0.002 0.000 0.888 31 R HN 0.319 nan 8.270 nan 0.000 0.471 32 T N -4.365 110.188 114.554 -0.001 0.000 3.054 32 T HA 0.235 4.594 4.350 0.014 0.000 0.255 32 T C 1.250 175.949 174.700 -0.001 0.000 1.035 32 T CA 0.431 62.530 62.100 -0.001 0.000 0.941 32 T CB 1.033 69.900 68.868 -0.001 0.000 1.026 32 T HN 0.290 nan 8.240 nan 0.000 0.533 33 G N 1.208 110.008 108.800 -0.001 0.000 2.176 33 G HA2 -0.058 3.910 3.960 0.014 0.000 0.253 33 G HA3 -0.058 3.910 3.960 0.014 0.000 0.253 33 G C 0.416 175.315 174.900 -0.001 0.000 0.979 33 G CA -0.107 44.993 45.100 -0.001 0.000 0.641 33 G HN 1.137 nan 8.290 nan 0.000 0.530 34 A N -0.440 122.379 122.820 -0.001 0.000 2.327 34 A HA 0.691 5.020 4.320 0.014 0.000 0.255 34 A C 0.502 178.086 177.584 -0.001 0.000 1.099 34 A CA 0.466 52.503 52.037 -0.001 0.000 0.801 34 A CB 0.330 19.329 19.000 -0.001 0.000 1.062 34 A HN 0.566 nan 8.150 nan 0.000 0.496 35 Q N -0.729 119.070 119.800 -0.001 0.000 2.301 35 Q HA 0.595 4.943 4.340 0.014 0.000 0.267 35 Q C -1.314 174.685 176.000 -0.000 0.000 1.035 35 Q CA -0.847 54.956 55.803 -0.000 0.000 0.856 35 Q CB 2.234 30.972 28.738 -0.000 0.000 1.337 35 Q HN 0.460 nan 8.270 nan 0.000 0.450 36 V N 2.110 122.024 119.914 0.000 0.000 2.513 36 V HA 0.480 4.608 4.120 0.014 0.000 0.299 36 V C -0.367 175.728 176.094 0.001 0.000 1.035 36 V CA -0.796 61.504 62.300 0.000 0.000 0.889 36 V CB 1.585 33.408 31.823 0.000 0.000 0.988 36 V HN 0.610 nan 8.190 nan 0.000 0.440 37 R N 2.634 123.135 120.500 0.001 0.000 2.562 37 R HA 0.727 5.075 4.340 0.014 0.000 0.298 37 R C 0.527 176.828 176.300 0.002 0.000 0.961 37 R CA 0.326 56.427 56.100 0.001 0.000 0.881 37 R CB 1.382 31.683 30.300 0.001 0.000 1.159 37 R HN 1.101 nan 8.270 nan 0.000 0.450 38 G N 3.918 112.719 108.800 0.003 0.000 2.525 38 G HA2 -0.241 3.728 3.960 0.014 0.000 0.248 38 G HA3 -0.241 3.728 3.960 0.014 0.000 0.248 38 G C -2.325 172.577 174.900 0.004 0.000 1.238 38 G CA -0.636 44.466 45.100 0.004 0.000 0.926 38 G HN 0.515 nan 8.290 nan 0.000 0.574 39 P HA 0.570 nan 4.420 nan 0.000 0.274 39 P C -0.075 177.230 177.300 0.009 0.000 1.231 39 P CA 0.004 63.108 63.100 0.006 0.000 0.790 39 P CB 0.857 32.560 31.700 0.007 0.000 0.951 40 I N -1.377 119.199 120.570 0.010 0.000 2.646 40 I HA 0.646 4.824 4.170 0.014 0.000 0.299 40 I C -2.802 173.326 176.117 0.018 0.000 1.036 40 I CA -3.326 57.982 61.300 0.013 0.000 1.074 40 I CB 2.475 40.481 38.000 0.010 0.000 1.258 40 I HN 0.073 nan 8.210 nan 0.000 0.430 41 P HA 0.444 nan 4.420 nan 0.000 0.288 41 P C -1.095 176.222 177.300 0.028 0.000 1.267 41 P CA -0.382 62.738 63.100 0.034 0.000 0.815 41 P CB 1.796 33.521 31.700 0.042 0.000 0.989 42 L N 3.546 124.787 121.223 0.029 0.000 2.358 42 L HA 0.513 4.861 4.340 0.014 0.000 0.268 42 L C -2.101 174.781 176.870 0.020 0.000 1.032 42 L CA -2.689 52.163 54.840 0.019 0.000 0.805 42 L CB 0.905 42.970 42.059 0.011 0.000 1.253 42 L HN 0.171 nan 8.230 nan 0.000 0.452 43 P HA 0.016 nan 4.420 nan 0.000 0.265 43 P C -0.451 176.843 177.300 -0.011 0.000 1.193 43 P CA -0.252 62.850 63.100 0.003 0.000 0.765 43 P CB 0.255 31.954 31.700 -0.002 0.000 0.823 44 T N 1.257 115.794 114.554 -0.028 0.000 2.906 44 T HA 0.111 4.470 4.350 0.014 0.000 0.320 44 T C 0.092 174.755 174.700 -0.061 0.000 1.088 44 T CA -0.336 61.711 62.100 -0.088 0.000 1.120 44 T CB 0.517 69.280 68.868 -0.175 0.000 1.000 44 T HN 0.461 nan 8.240 nan 0.000 0.550 45 R N 1.203 121.665 120.500 -0.064 0.000 2.533 45 R HA 0.413 4.762 4.340 0.014 0.000 0.288 45 R C -0.327 175.967 176.300 -0.009 0.000 1.039 45 R CA -0.310 55.772 56.100 -0.029 0.000 0.909 45 R CB 1.070 31.358 30.300 -0.020 0.000 1.195 45 R HN 0.905 nan 8.270 nan 0.000 0.438 46 S N 3.233 118.939 115.700 0.010 0.000 3.559 46 S HA -0.212 4.266 4.470 0.014 0.000 0.369 46 S C 0.114 174.779 174.600 0.108 0.000 0.987 46 S CA 1.329 59.559 58.200 0.050 0.000 1.187 46 S CB -1.057 62.184 63.200 0.068 0.000 0.914 46 S HN 0.952 nan 8.310 nan 0.000 0.480 47 R N -2.445 118.082 120.500 0.044 0.000 3.953 47 R HA -0.167 4.181 4.340 0.014 0.000 0.340 47 R C -0.541 175.843 176.300 0.140 0.000 1.195 47 R CA 1.409 57.542 56.100 0.055 0.000 0.929 47 R CB -2.605 27.732 30.300 0.061 0.000 1.402 47 R HN 0.532 nan 8.270 nan 0.000 0.540 48 T N 0.922 115.489 114.554 0.022 0.000 2.758 48 T HA 0.302 4.660 4.350 0.014 0.000 0.285 48 T C -0.074 174.512 174.700 -0.190 0.000 0.981 48 T CA -0.686 61.377 62.100 -0.062 0.000 0.965 48 T CB 1.186 69.979 68.868 -0.124 0.000 0.927 48 T HN 0.106 nan 8.240 nan 0.000 0.448 49 H N 2.805 121.898 119.070 0.038 0.000 2.562 49 H HA 0.471 5.031 4.556 0.007 0.000 0.352 49 H C -0.290 175.035 175.328 -0.005 0.000 1.125 49 H CA -0.223 55.844 56.048 0.032 0.000 1.379 49 H CB 1.042 30.845 29.762 0.070 0.000 1.464 49 H HN 0.375 nan 8.280 nan 0.000 0.563 50 L N 3.235 124.523 121.223 0.108 0.000 2.431 50 L HA 0.484 4.833 4.340 0.014 0.000 0.266 50 L C -0.214 176.686 176.870 0.050 0.000 0.978 50 L CA -0.838 54.029 54.840 0.046 0.000 0.822 50 L CB 1.968 44.034 42.059 0.013 0.000 1.310 50 L HN 0.396 nan 8.230 nan 0.000 0.409 51 R N 3.474 123.993 120.500 0.030 0.000 2.725 51 R HA 0.748 5.096 4.340 0.014 0.000 0.277 51 R C -1.396 174.911 176.300 0.011 0.000 0.987 51 R CA -0.788 55.326 56.100 0.024 0.000 0.901 51 R CB 2.584 32.897 30.300 0.023 0.000 1.207 51 R HN 0.512 nan 8.270 nan 0.000 0.463 52 L N 1.166 122.395 121.223 0.009 0.000 2.365 52 L HA 0.733 5.081 4.340 0.014 0.000 0.273 52 L C -0.518 176.354 176.870 0.004 0.000 1.000 52 L CA -1.176 53.667 54.840 0.004 0.000 0.819 52 L CB 2.263 44.324 42.059 0.004 0.000 1.284 52 L HN 0.227 nan 8.230 nan 0.000 0.418 53 V N 1.735 121.650 119.914 0.002 0.000 3.012 53 V HA 0.565 4.694 4.120 0.014 0.000 0.307 53 V C -1.730 174.364 176.094 0.000 0.000 1.166 53 V CA -0.348 61.952 62.300 0.001 0.000 0.974 53 V CB 2.785 34.609 31.823 0.001 0.000 1.040 53 V HN 0.747 nan 8.190 nan 0.000 0.428 54 D N 4.234 124.634 120.400 0.000 0.000 2.527 54 D HA 0.630 5.278 4.640 0.014 0.000 0.233 54 D C -0.834 175.465 176.300 -0.001 0.000 1.063 54 D CA -0.022 53.978 54.000 -0.001 0.000 0.880 54 D CB 2.520 43.320 40.800 -0.000 0.000 1.457 54 D HN 0.500 nan 8.370 nan 0.000 0.475 55 I N 1.130 121.699 120.570 -0.001 0.000 2.389 55 I HA 0.308 4.487 4.170 0.014 0.000 0.288 55 I C -0.465 175.651 176.117 -0.001 0.000 0.999 55 I CA -0.898 60.401 61.300 -0.001 0.000 1.129 55 I CB 1.866 39.865 38.000 -0.001 0.000 1.288 55 I HN -0.102 nan 8.210 nan 0.000 0.444 56 V N 5.309 125.222 119.914 -0.001 0.000 2.612 56 V HA 0.263 4.391 4.120 0.014 0.000 0.301 56 V C 0.326 176.419 176.094 -0.001 0.000 1.046 56 V CA -0.464 61.835 62.300 -0.001 0.000 0.946 56 V CB 1.393 33.215 31.823 -0.000 0.000 1.003 56 V HN 0.883 nan 8.190 nan 0.000 0.459 57 E N 1.770 121.969 120.200 -0.001 0.000 2.297 57 E HA -0.151 4.208 4.350 0.014 0.000 0.228 57 E C -2.335 174.265 176.600 -0.001 0.000 1.213 57 E CA -0.027 56.373 56.400 -0.001 0.000 0.712 57 E CB -1.140 28.560 29.700 -0.001 0.000 1.202 57 E HN 0.546 nan 8.360 nan 0.000 0.376 58 P HA -0.018 nan 4.420 nan 0.000 0.271 58 P C 0.174 177.474 177.300 -0.001 0.000 1.218 58 P CA 0.266 63.365 63.100 -0.001 0.000 0.780 58 P CB 1.100 32.799 31.700 -0.001 0.000 0.901 59 T N -1.768 112.786 114.554 -0.001 0.000 2.938 59 T HA 0.301 4.659 4.350 0.014 0.000 0.285 59 T C 1.181 175.881 174.700 -0.001 0.000 1.028 59 T CA -0.455 61.644 62.100 -0.001 0.000 1.005 59 T CB 1.221 70.089 68.868 -0.001 0.000 1.157 59 T HN 0.193 nan 8.240 nan 0.000 0.550 60 E N 0.285 120.484 120.200 -0.001 0.000 2.085 60 E HA -0.094 4.264 4.350 0.014 0.000 0.194 60 E C 2.031 178.631 176.600 -0.001 0.000 0.994 60 E CA 1.494 57.893 56.400 -0.001 0.000 0.801 60 E CB -0.188 29.511 29.700 -0.001 0.000 0.743 60 E HN 0.676 nan 8.360 nan 0.000 0.453 61 K N -0.663 119.736 120.400 -0.001 0.000 2.103 61 K HA -0.121 4.207 4.320 0.014 0.000 0.207 61 K C 2.124 178.723 176.600 -0.002 0.000 1.048 61 K CA 1.675 57.961 56.287 -0.001 0.000 0.930 61 K CB -0.143 32.356 32.500 -0.001 0.000 0.716 61 K HN 0.137 nan 8.250 nan 0.000 0.444 62 T N 0.733 115.286 114.554 -0.002 0.000 2.652 62 T HA -0.141 4.218 4.350 0.014 0.000 0.267 62 T C 1.986 176.684 174.700 -0.002 0.000 1.039 62 T CA 1.484 63.583 62.100 -0.002 0.000 1.153 62 T CB -0.311 68.556 68.868 -0.002 0.000 0.863 62 T HN -0.052 nan 8.240 nan 0.000 0.428 63 V N 2.151 122.064 119.914 -0.002 0.000 2.295 63 V HA -0.178 3.950 4.120 0.014 0.000 0.246 63 V C 2.432 178.525 176.094 -0.002 0.000 1.049 63 V CA 1.778 64.077 62.300 -0.002 0.000 1.024 63 V CB -0.631 31.191 31.823 -0.002 0.000 0.648 63 V HN 0.417 nan 8.190 nan 0.000 0.447 64 D N 0.532 120.931 120.400 -0.002 0.000 2.104 64 D HA -0.149 4.500 4.640 0.014 0.000 0.194 64 D C 2.237 178.536 176.300 -0.002 0.000 0.994 64 D CA 1.775 55.774 54.000 -0.002 0.000 0.830 64 D CB -0.362 40.437 40.800 -0.002 0.000 0.959 64 D HN 0.445 nan 8.370 nan 0.000 0.452 65 A N 0.608 123.427 122.820 -0.002 0.000 1.933 65 A HA -0.112 4.216 4.320 0.014 0.000 0.218 65 A C 2.423 180.006 177.584 -0.003 0.000 1.175 65 A CA 0.864 52.899 52.037 -0.002 0.000 0.628 65 A CB -0.729 18.269 19.000 -0.002 0.000 0.814 65 A HN 0.203 nan 8.150 nan 0.000 0.444 66 L N -1.389 119.832 121.223 -0.003 0.000 2.093 66 L HA -0.162 4.186 4.340 0.014 0.000 0.208 66 L C 2.807 179.675 176.870 -0.004 0.000 1.085 66 L CA 1.494 56.332 54.840 -0.003 0.000 0.755 66 L CB -0.390 41.667 42.059 -0.003 0.000 0.904 66 L HN 0.502 nan 8.230 nan 0.000 0.435 67 M N -0.408 119.190 119.600 -0.003 0.000 2.117 67 M HA -0.233 4.255 4.480 0.014 0.000 0.262 67 M C 2.469 178.767 176.300 -0.003 0.000 1.065 67 M CA 1.827 57.125 55.300 -0.003 0.000 1.114 67 M CB -0.083 32.516 32.600 -0.003 0.000 1.361 67 M HN 0.141 nan 8.290 nan 0.000 0.408 68 R N -0.099 120.399 120.500 -0.003 0.000 2.115 68 R HA -0.011 4.338 4.340 0.014 0.000 0.226 68 R C 0.612 176.910 176.300 -0.003 0.000 1.100 68 R CA 0.148 56.246 56.100 -0.003 0.000 0.980 68 R CB -0.539 29.759 30.300 -0.003 0.000 0.875 68 R HN 0.258 nan 8.270 nan 0.000 0.445 69 L N 2.746 123.967 121.223 -0.004 0.000 2.559 69 L HA -0.035 4.313 4.340 0.014 0.000 0.274 69 L C -0.748 176.119 176.870 -0.005 0.000 1.205 69 L CA 0.685 55.522 54.840 -0.004 0.000 0.907 69 L CB 0.390 42.446 42.059 -0.005 0.000 1.153 69 L HN -0.016 nan 8.230 nan 0.000 0.490 70 D N 6.237 126.634 120.400 -0.005 0.000 2.380 70 D HA 0.178 4.826 4.640 0.014 0.000 0.230 70 D C -0.098 176.198 176.300 -0.006 0.000 1.154 70 D CA -0.220 53.777 54.000 -0.005 0.000 0.859 70 D CB 1.201 41.998 40.800 -0.004 0.000 1.045 70 D HN 0.400 nan 8.370 nan 0.000 0.495 71 L N 1.925 123.144 121.223 -0.006 0.000 2.380 71 L HA 0.280 4.629 4.340 0.014 0.000 0.273 71 L C 0.771 177.636 176.870 -0.007 0.000 1.138 71 L CA -0.312 54.524 54.840 -0.008 0.000 0.832 71 L CB 0.993 43.047 42.059 -0.009 0.000 1.124 71 L HN 0.341 nan 8.230 nan 0.000 0.454 72 A N 4.002 126.816 122.820 -0.009 0.000 2.520 72 A HA 0.401 4.729 4.320 0.014 0.000 0.235 72 A C 0.572 178.153 177.584 -0.004 0.000 1.065 72 A CA 0.125 52.157 52.037 -0.008 0.000 0.764 72 A CB 0.130 19.123 19.000 -0.011 0.000 1.002 72 A HN 0.913 nan 8.150 nan 0.000 0.502 73 A N 0.901 123.721 122.820 -0.000 0.000 2.531 73 A HA 0.478 4.806 4.320 0.014 0.000 0.236 73 A C 1.589 179.178 177.584 0.010 0.000 1.062 73 A CA 0.865 52.905 52.037 0.005 0.000 0.760 73 A CB -0.633 18.373 19.000 0.009 0.000 0.995 73 A HN 2.779 nan 8.150 nan 0.000 0.501 74 G N 0.331 109.140 108.800 0.014 0.000 2.176 74 G HA2 -0.071 3.898 3.960 0.014 0.000 0.232 74 G HA3 -0.071 3.898 3.960 0.014 0.000 0.232 74 G C -0.017 174.884 174.900 0.002 0.000 0.986 74 G CA 0.056 45.171 45.100 0.025 0.000 0.643 74 G HN 1.557 nan 8.290 nan 0.000 0.522 75 V N 0.759 120.666 119.914 -0.011 0.000 2.540 75 V HA 0.607 4.735 4.120 0.014 0.000 0.302 75 V C -0.437 175.638 176.094 -0.031 0.000 1.035 75 V CA -0.562 61.723 62.300 -0.024 0.000 0.873 75 V CB 1.920 33.732 31.823 -0.018 0.000 0.992 75 V HN 0.338 nan 8.190 nan 0.000 0.428 76 D N 3.428 123.799 120.400 -0.048 0.000 2.232 76 D HA 0.543 5.191 4.640 0.014 0.000 0.242 76 D C -0.919 175.360 176.300 -0.034 0.000 1.093 76 D CA -0.073 53.900 54.000 -0.045 0.000 0.845 76 D CB 1.760 42.520 40.800 -0.067 0.000 1.124 76 D HN 0.275 nan 8.370 nan 0.000 0.467 77 V N 4.591 124.490 119.914 -0.025 0.000 2.407 77 V HA 0.299 4.427 4.120 0.014 0.000 0.291 77 V C -0.288 175.796 176.094 -0.017 0.000 1.018 77 V CA -0.757 61.532 62.300 -0.019 0.000 0.842 77 V CB 1.447 33.262 31.823 -0.014 0.000 0.996 77 V HN 0.562 nan 8.190 nan 0.000 0.426 78 Q N 4.238 124.028 119.800 -0.016 0.000 2.290 78 Q HA 0.705 5.053 4.340 0.014 0.000 0.259 78 Q C -0.867 175.127 176.000 -0.010 0.000 0.941 78 Q CA -0.293 55.502 55.803 -0.014 0.000 0.912 78 Q CB 2.864 31.594 28.738 -0.015 0.000 1.244 78 Q HN 0.738 nan 8.270 nan 0.000 0.441 79 I N 1.420 121.985 120.570 -0.008 0.000 2.619 79 I HA 0.520 4.698 4.170 0.014 0.000 0.292 79 I C -1.216 174.898 176.117 -0.006 0.000 1.100 79 I CA -0.312 60.984 61.300 -0.007 0.000 1.043 79 I CB 1.804 39.800 38.000 -0.006 0.000 1.239 79 I HN 0.771 nan 8.210 nan 0.000 0.420 80 S N 6.913 122.610 115.700 -0.005 0.000 2.588 80 S HA 0.777 5.255 4.470 0.014 0.000 0.275 80 S C -1.520 173.078 174.600 -0.003 0.000 1.130 80 S CA -0.792 57.406 58.200 -0.004 0.000 0.855 80 S CB 2.123 65.320 63.200 -0.004 0.000 1.116 80 S HN 0.701 nan 8.310 nan 0.000 0.472 81 L N 1.088 122.309 121.223 -0.003 0.000 2.381 81 L HA 0.953 5.301 4.340 0.014 0.000 0.274 81 L C -0.133 176.736 176.870 -0.002 0.000 0.988 81 L CA 0.599 55.437 54.840 -0.002 0.000 0.824 81 L CB 1.239 43.297 42.059 -0.002 0.000 1.263 81 L HN 1.340 nan 8.230 nan 0.000 0.410 82 G N 0.000 108.799 108.800 -0.002 0.000 5.446 82 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 82 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 82 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925