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 4aah_1_B DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIANAKS SGNFVFDVK 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.839 175.900 -0.102 0.000 0.000 1 Y CA 0.000 58.007 58.100 -0.154 0.000 0.000 1 Y CB 0.000 38.321 38.460 -0.232 0.000 0.000 2 D N 2.061 122.343 120.400 -0.197 0.000 2.433 2 D HA 0.288 4.927 4.640 -0.001 0.000 0.211 2 D C 1.582 177.722 176.300 -0.266 0.000 1.114 2 D CA 0.595 54.450 54.000 -0.243 0.000 0.837 2 D CB 0.365 41.099 40.800 -0.109 0.000 0.984 2 D HN 1.160 nan 8.370 nan 0.000 0.505 3 G N 0.888 109.526 108.800 -0.270 0.000 2.179 3 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 3 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 3 G C 1.009 175.907 174.900 -0.004 0.000 0.977 3 G CA 0.445 45.477 45.100 -0.114 0.000 0.641 3 G HN 0.348 nan 8.290 nan 0.000 0.533 4 Q N 0.167 119.960 119.800 -0.011 0.000 2.360 4 Q HA 0.132 4.471 4.340 -0.001 0.000 0.202 4 Q C 0.790 176.804 176.000 0.024 0.000 0.915 4 Q CA 0.241 56.047 55.803 0.005 0.000 0.943 4 Q CB 0.123 28.855 28.738 -0.009 0.000 1.064 4 Q HN 0.753 nan 8.270 nan 0.000 0.511 5 N N 0.814 119.538 118.700 0.040 0.000 2.609 5 N HA 0.145 4.884 4.740 -0.001 0.000 0.234 5 N C -1.206 174.333 175.510 0.049 0.000 1.001 5 N CA -0.250 52.821 53.050 0.035 0.000 0.926 5 N CB 0.602 39.102 38.487 0.022 0.000 1.130 5 N HN -0.017 nan 8.380 nan 0.000 0.510 6 c N 4.197 122.825 118.600 0.046 0.000 2.239 6 c HA 0.285 4.854 4.570 -0.001 0.000 0.325 6 c C 1.811 175.929 174.090 0.047 0.000 1.231 6 c CA -0.871 55.492 56.329 0.056 0.000 1.652 6 c CB 0.254 42.797 42.510 0.054 0.000 2.284 6 c HN 0.730 nan 8.230 nan 0.000 0.499 7 K N 1.594 122.027 120.400 0.054 0.000 2.059 7 K HA -0.175 4.144 4.320 -0.001 0.000 0.212 7 K C 0.679 177.303 176.600 0.041 0.000 1.050 7 K CA 1.699 58.014 56.287 0.048 0.000 0.927 7 K CB 0.175 32.711 32.500 0.060 0.000 0.714 7 K HN 0.857 nan 8.250 nan 0.000 0.447 8 E N -0.718 119.510 120.200 0.047 0.000 2.429 8 E HA 0.328 4.678 4.350 -0.001 0.000 0.276 8 E C -2.927 173.698 176.600 0.042 0.000 0.953 8 E CA -2.725 53.698 56.400 0.039 0.000 0.787 8 E CB 1.419 31.141 29.700 0.035 0.000 1.307 8 E HN -0.234 nan 8.360 nan 0.000 0.458 9 P HA 0.105 nan 4.420 nan 0.000 0.267 9 P C 0.522 177.845 177.300 0.038 0.000 1.209 9 P CA 1.061 64.181 63.100 0.033 0.000 0.763 9 P CB 0.504 32.219 31.700 0.025 0.000 0.816 10 G N 2.166 110.992 108.800 0.044 0.000 2.148 10 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.254 10 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.254 10 G C 0.218 175.157 174.900 0.064 0.000 0.981 10 G CA -0.103 45.026 45.100 0.048 0.000 0.670 10 G HN 0.674 nan 8.290 nan 0.000 0.528 11 N N -0.414 118.332 118.700 0.077 0.000 2.707 11 N HA 0.414 5.153 4.740 -0.001 0.000 0.249 11 N C 0.519 176.106 175.510 0.128 0.000 1.299 11 N CA -0.007 53.105 53.050 0.103 0.000 0.769 11 N CB 0.024 38.560 38.487 0.081 0.000 1.236 11 N HN 0.130 nan 8.380 nan 0.000 0.524 12 c N 1.187 119.887 118.600 0.166 0.000 3.104 12 c HA 0.318 4.887 4.570 -0.001 0.000 0.284 12 c C 0.847 175.078 174.090 0.234 0.000 1.326 12 c CA -0.967 55.462 56.329 0.168 0.000 1.725 12 c CB -2.049 40.547 42.510 0.143 0.000 2.156 12 c HN 0.737 nan 8.230 nan 0.000 0.638 13 W N 3.290 124.630 121.300 0.066 0.000 2.170 13 W HA 0.370 5.029 4.660 -0.002 0.000 0.342 13 W C 0.001 176.401 176.519 -0.199 0.000 1.294 13 W CA 1.075 58.377 57.345 -0.072 0.000 1.246 13 W CB 0.448 29.843 29.460 -0.107 0.000 1.156 13 W HN 0.316 nan 8.180 nan 0.000 0.572 14 E N 3.592 122.693 120.200 -1.831 0.000 2.372 14 E HA 0.085 4.434 4.350 -0.001 0.000 0.279 14 E C -0.761 174.462 176.600 -2.294 0.000 0.946 14 E CA -1.122 54.335 56.400 -1.573 0.000 0.769 14 E CB 1.238 30.506 29.700 -0.720 0.000 1.230 14 E HN 0.497 nan 8.360 nan 0.000 0.442 15 N N 1.768 119.625 118.700 -1.405 0.000 2.508 15 N HA 0.097 4.836 4.740 -0.001 0.000 0.264 15 N C -0.583 174.690 175.510 -0.394 0.000 1.216 15 N CA -0.138 52.486 53.050 -0.711 0.000 0.943 15 N CB 1.159 39.562 38.487 -0.141 0.000 1.113 15 N HN 0.270 nan 8.380 nan 0.000 0.447 16 K N 0.780 121.073 120.400 -0.179 0.000 2.202 16 K HA 0.245 4.564 4.320 -0.001 0.000 0.264 16 K C -2.200 174.529 176.600 0.216 0.000 1.010 16 K CA -1.524 54.768 56.287 0.009 0.000 0.940 16 K CB 0.416 32.881 32.500 -0.058 0.000 0.983 16 K HN 0.452 nan 8.250 nan 0.000 0.475 17 P HA -0.037 nan 4.420 nan 0.000 0.258 17 P C 0.342 177.739 177.300 0.161 0.000 1.187 17 P CA 0.780 63.956 63.100 0.127 0.000 0.767 17 P CB 0.341 32.089 31.700 0.080 0.000 0.770 18 G N 1.933 110.768 108.800 0.057 0.000 2.179 18 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 18 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 18 G C -0.502 174.234 174.900 -0.273 0.000 0.990 18 G CA -0.506 44.515 45.100 -0.132 0.000 0.646 18 G HN 0.433 nan 8.290 nan 0.000 0.517 19 Y N 1.727 122.073 120.300 0.076 0.000 2.409 19 Y HA 0.591 5.141 4.550 -0.001 0.000 0.339 19 Y C -1.613 174.356 175.900 0.116 0.000 1.033 19 Y CA -2.353 55.827 58.100 0.134 0.000 1.094 19 Y CB 1.499 40.029 38.460 0.116 0.000 1.210 19 Y HN -0.044 nan 8.280 nan 0.000 0.456 20 P HA -0.057 nan 4.420 nan 0.000 0.269 20 P C -0.011 177.435 177.300 0.242 0.000 1.211 20 P CA 0.201 63.425 63.100 0.207 0.000 0.781 20 P CB 1.235 33.055 31.700 0.200 0.000 0.877 21 E N 0.032 120.347 120.200 0.192 0.000 2.276 21 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 21 E C 0.233 176.979 176.600 0.242 0.000 0.983 21 E CA 0.513 57.054 56.400 0.235 0.000 0.861 21 E CB 0.319 30.105 29.700 0.143 0.000 0.817 21 E HN 0.336 nan 8.360 nan 0.000 0.485 22 K N 0.609 121.101 120.400 0.154 0.000 2.426 22 K HA 0.200 4.519 4.320 -0.001 0.000 0.254 22 K C 0.007 176.663 176.600 0.093 0.000 0.936 22 K CA -0.416 55.925 56.287 0.090 0.000 0.801 22 K CB 1.715 34.250 32.500 0.058 0.000 1.139 22 K HN -0.067 nan 8.250 nan 0.000 0.424 23 I N 2.477 123.089 120.570 0.070 0.000 2.353 23 I HA -0.088 4.081 4.170 -0.001 0.000 0.248 23 I C 0.872 177.020 176.117 0.051 0.000 1.119 23 I CA 0.979 62.330 61.300 0.086 0.000 1.417 23 I CB -0.229 37.802 38.000 0.052 0.000 1.078 23 I HN 0.695 nan 8.210 nan 0.000 0.421 24 A N -0.085 122.747 122.820 0.020 0.000 2.531 24 A HA 0.397 4.716 4.320 -0.001 0.000 0.236 24 A C 1.601 179.189 177.584 0.006 0.000 1.062 24 A CA 0.561 52.600 52.037 0.004 0.000 0.760 24 A CB -0.746 18.254 19.000 -0.001 0.000 0.995 24 A HN 0.920 nan 8.150 nan 0.000 0.501 25 G N 0.860 109.656 108.800 -0.007 0.000 2.234 25 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.260 25 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.260 25 G C 0.748 175.632 174.900 -0.026 0.000 0.987 25 G CA 1.279 46.371 45.100 -0.013 0.000 0.625 25 G HN 2.233 nan 8.290 nan 0.000 0.532 26 S N -0.152 115.533 115.700 -0.024 0.000 2.713 26 S HA 0.606 5.075 4.470 -0.001 0.000 0.277 26 S C 1.455 175.987 174.600 -0.113 0.000 1.168 26 S CA 0.379 58.540 58.200 -0.066 0.000 0.994 26 S CB 1.300 64.481 63.200 -0.032 0.000 1.054 26 S HN 0.812 nan 8.310 nan 0.000 0.555 27 K N -0.592 119.656 120.400 -0.253 0.000 2.504 27 K HA -0.011 4.308 4.320 -0.001 0.000 0.195 27 K C 0.002 176.453 176.600 -0.249 0.000 1.036 27 K CA 1.017 57.126 56.287 -0.297 0.000 0.984 27 K CB -0.465 31.773 32.500 -0.436 0.000 0.788 27 K HN 0.643 nan 8.250 nan 0.000 0.488 28 Y N 1.350 121.661 120.300 0.019 0.000 2.555 28 Y HA 0.201 4.751 4.550 -0.001 0.000 0.259 28 Y C -0.075 175.815 175.900 -0.016 0.000 1.179 28 Y CA -1.855 56.258 58.100 0.023 0.000 1.230 28 Y CB -0.126 38.376 38.460 0.070 0.000 1.146 28 Y HN 0.095 nan 8.280 nan 0.000 0.526 29 D N 2.825 123.270 120.400 0.074 0.000 2.401 29 D HA 0.013 4.652 4.640 -0.001 0.000 0.254 29 D C -1.334 174.930 176.300 -0.060 0.000 1.192 29 D CA -1.392 52.607 54.000 -0.003 0.000 0.885 29 D CB 1.504 42.293 40.800 -0.018 0.000 1.147 29 D HN 0.111 nan 8.370 nan 0.000 0.478 30 P HA -0.118 nan 4.420 nan 0.000 0.220 30 P C 0.039 177.141 177.300 -0.329 0.000 1.148 30 P CA 0.465 63.349 63.100 -0.360 0.000 0.803 30 P CB 0.189 31.375 31.700 -0.858 0.000 0.782 31 K N -1.102 119.168 120.400 -0.217 0.000 3.016 31 K HA -0.155 4.164 4.320 -0.001 0.000 0.262 31 K C -0.048 176.535 176.600 -0.028 0.000 1.043 31 K CA 0.663 56.895 56.287 -0.091 0.000 0.761 31 K CB -2.366 30.109 32.500 -0.042 0.000 1.230 31 K HN 0.485 nan 8.250 nan 0.000 0.485 32 H N 1.162 120.236 119.070 0.006 0.000 3.119 32 H HA -0.071 4.484 4.556 -0.002 0.000 0.334 32 H C 0.504 175.832 175.328 0.001 0.000 1.042 32 H CA 0.680 56.729 56.048 0.002 0.000 1.354 32 H CB 0.374 30.134 29.762 -0.003 0.000 1.285 32 H HN 0.147 nan 8.280 nan 0.000 0.601 33 D N 3.438 123.926 120.400 0.147 0.000 2.317 33 D HA 0.170 4.809 4.640 -0.001 0.000 0.234 33 D C -1.739 174.584 176.300 0.039 0.000 1.112 33 D CA -2.264 51.776 54.000 0.067 0.000 0.840 33 D CB 1.219 42.047 40.800 0.047 0.000 1.078 33 D HN 0.128 nan 8.370 nan 0.000 0.486 34 P HA -0.200 nan 4.420 nan 0.000 0.216 34 P C 1.428 178.729 177.300 0.001 0.000 1.157 34 P CA 0.932 64.041 63.100 0.015 0.000 0.880 34 P CB 0.265 31.974 31.700 0.015 0.000 0.791 35 V N -0.537 119.379 119.914 0.003 0.000 2.490 35 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 35 V C 2.398 178.487 176.094 -0.009 0.000 1.061 35 V CA 1.867 64.166 62.300 -0.002 0.000 1.064 35 V CB -1.246 30.578 31.823 0.001 0.000 0.670 35 V HN 0.069 nan 8.190 nan 0.000 0.461 36 E N 0.486 120.680 120.200 -0.009 0.000 2.106 36 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 36 E C 2.070 178.645 176.600 -0.041 0.000 0.984 36 E CA 1.034 57.422 56.400 -0.021 0.000 0.806 36 E CB -0.358 29.332 29.700 -0.016 0.000 0.750 36 E HN 0.505 nan 8.360 nan 0.000 0.458 37 L N 0.395 121.588 121.223 -0.049 0.000 2.131 37 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 37 L C 1.303 178.146 176.870 -0.045 0.000 1.092 37 L CA 1.191 55.991 54.840 -0.068 0.000 0.759 37 L CB -0.335 41.689 42.059 -0.058 0.000 0.903 37 L HN 0.156 nan 8.230 nan 0.000 0.435 38 N N -0.742 117.940 118.700 -0.029 0.000 2.422 38 N HA -0.063 4.676 4.740 -0.001 0.000 0.181 38 N C 1.585 177.084 175.510 -0.019 0.000 1.080 38 N CA 0.227 53.264 53.050 -0.021 0.000 0.893 38 N CB 0.086 38.565 38.487 -0.014 0.000 0.973 38 N HN 0.075 nan 8.380 nan 0.000 0.456 39 K N 1.040 121.428 120.400 -0.020 0.000 2.059 39 K HA -0.210 4.110 4.320 -0.001 0.000 0.212 39 K C 1.655 178.245 176.600 -0.015 0.000 1.050 39 K CA 1.427 57.704 56.287 -0.017 0.000 0.927 39 K CB -0.285 32.204 32.500 -0.018 0.000 0.714 39 K HN 0.468 nan 8.250 nan 0.000 0.447 40 Q N 0.211 119.999 119.800 -0.020 0.000 2.084 40 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 40 Q C 2.187 178.180 176.000 -0.013 0.000 0.978 40 Q CA 1.356 57.149 55.803 -0.017 0.000 0.844 40 Q CB -0.067 28.659 28.738 -0.021 0.000 0.898 40 Q HN 0.409 nan 8.270 nan 0.000 0.426 41 E N 0.909 121.101 120.200 -0.014 0.000 2.051 41 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 41 E C 1.696 178.291 176.600 -0.009 0.000 0.991 41 E CA 1.000 57.393 56.400 -0.011 0.000 0.799 41 E CB 0.176 29.869 29.700 -0.012 0.000 0.748 41 E HN 0.342 nan 8.360 nan 0.000 0.449 42 E N 0.092 120.287 120.200 -0.009 0.000 2.077 42 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 42 E C 2.158 178.755 176.600 -0.006 0.000 0.989 42 E CA 1.144 57.539 56.400 -0.008 0.000 0.800 42 E CB -0.175 29.521 29.700 -0.008 0.000 0.746 42 E HN 0.126 nan 8.360 nan 0.000 0.452 43 S N 0.869 116.565 115.700 -0.005 0.000 2.359 43 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 43 S C 2.043 176.642 174.600 -0.001 0.000 1.035 43 S CA 1.002 59.201 58.200 -0.002 0.000 1.018 43 S CB -0.228 62.971 63.200 -0.001 0.000 0.876 43 S HN 0.191 nan 8.310 nan 0.000 0.448 44 I N 1.336 121.905 120.570 -0.002 0.000 2.315 44 I HA -0.142 4.027 4.170 -0.001 0.000 0.248 44 I C 2.661 178.777 176.117 -0.002 0.000 1.117 44 I CA 1.340 62.640 61.300 -0.000 0.000 1.404 44 I CB -0.350 37.650 38.000 -0.001 0.000 1.071 44 I HN 0.381 nan 8.210 nan 0.000 0.419 45 K N 1.540 121.937 120.400 -0.005 0.000 1.991 45 K HA -0.234 4.085 4.320 -0.001 0.000 0.212 45 K C 2.240 178.834 176.600 -0.010 0.000 1.049 45 K CA 1.729 58.011 56.287 -0.007 0.000 0.932 45 K CB -0.197 32.298 32.500 -0.008 0.000 0.717 45 K HN 0.259 nan 8.250 nan 0.000 0.441 46 A N 2.096 124.910 122.820 -0.010 0.000 1.859 46 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 46 A C 2.249 179.823 177.584 -0.017 0.000 1.209 46 A CA 2.265 54.293 52.037 -0.014 0.000 0.639 46 A CB -0.912 18.082 19.000 -0.010 0.000 0.835 46 A HN 0.633 nan 8.150 nan 0.000 0.450 47 M N -0.874 118.721 119.600 -0.010 0.000 2.144 47 M HA -0.235 4.245 4.480 -0.001 0.000 0.260 47 M C 1.305 177.599 176.300 -0.011 0.000 1.067 47 M CA 2.632 57.928 55.300 -0.007 0.000 1.095 47 M CB -0.597 32.010 32.600 0.011 0.000 1.365 47 M HN 0.386 nan 8.290 nan 0.000 0.406 48 D N 0.720 121.116 120.400 -0.007 0.000 2.097 48 D HA -0.082 4.557 4.640 -0.001 0.000 0.195 48 D C 2.004 178.294 176.300 -0.016 0.000 0.989 48 D CA 1.870 55.867 54.000 -0.006 0.000 0.827 48 D CB -0.215 40.583 40.800 -0.003 0.000 0.966 48 D HN 0.543 nan 8.370 nan 0.000 0.456 49 A N 0.410 123.216 122.820 -0.023 0.000 1.969 49 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 49 A C 2.137 179.690 177.584 -0.052 0.000 1.169 49 A CA 1.007 53.025 52.037 -0.033 0.000 0.635 49 A CB -0.280 18.702 19.000 -0.030 0.000 0.810 49 A HN 0.094 nan 8.150 nan 0.000 0.445 50 R N -0.294 120.169 120.500 -0.062 0.000 2.066 50 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 50 R C 1.857 178.085 176.300 -0.120 0.000 1.131 50 R CA 1.709 57.746 56.100 -0.105 0.000 0.955 50 R CB -0.443 29.788 30.300 -0.115 0.000 0.851 50 R HN 0.709 nan 8.270 nan 0.000 0.432 51 N N 0.270 118.928 118.700 -0.069 0.000 2.244 51 N HA -0.107 4.632 4.740 -0.001 0.000 0.183 51 N C 1.694 177.187 175.510 -0.028 0.000 1.016 51 N CA 0.739 53.769 53.050 -0.033 0.000 0.866 51 N CB -0.014 38.486 38.487 0.022 0.000 0.980 51 N HN 0.195 nan 8.380 nan 0.000 0.430 52 A N 1.374 124.175 122.820 -0.033 0.000 1.968 52 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 52 A C 2.070 179.624 177.584 -0.051 0.000 1.169 52 A CA 1.062 53.083 52.037 -0.027 0.000 0.638 52 A CB -0.231 18.756 19.000 -0.021 0.000 0.812 52 A HN 0.119 nan 8.150 nan 0.000 0.446 53 K N -0.805 119.550 120.400 -0.075 0.000 2.057 53 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 53 K C 2.341 178.854 176.600 -0.146 0.000 1.050 53 K CA 1.426 57.653 56.287 -0.101 0.000 0.935 53 K CB -0.096 32.339 32.500 -0.107 0.000 0.715 53 K HN 0.338 nan 8.250 nan 0.000 0.439 54 R N 0.931 121.325 120.500 -0.175 0.000 2.062 54 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 54 R C 2.272 178.419 176.300 -0.256 0.000 1.136 54 R CA 1.659 57.592 56.100 -0.278 0.000 0.948 54 R CB -0.291 29.862 30.300 -0.244 0.000 0.845 54 R HN 0.383 nan 8.270 nan 0.000 0.430 55 I N -1.643 118.884 120.570 -0.071 0.000 2.546 55 I HA 0.021 4.190 4.170 -0.001 0.000 0.255 55 I C 1.845 177.953 176.117 -0.014 0.000 1.163 55 I CA 1.559 62.873 61.300 0.024 0.000 1.457 55 I CB -0.085 37.980 38.000 0.109 0.000 1.092 55 I HN 0.108 nan 8.210 nan 0.000 0.434 56 A N 1.758 124.550 122.820 -0.047 0.000 1.898 56 A HA -0.070 4.249 4.320 -0.001 0.000 0.214 56 A C 1.731 179.281 177.584 -0.057 0.000 1.183 56 A CA 1.478 53.492 52.037 -0.039 0.000 0.622 56 A CB -1.106 17.872 19.000 -0.037 0.000 0.824 56 A HN 0.606 nan 8.150 nan 0.000 0.444 57 N N -0.208 118.433 118.700 -0.099 0.000 2.523 57 N HA 0.312 5.051 4.740 -0.001 0.000 0.208 57 N C 0.626 176.068 175.510 -0.113 0.000 1.313 57 N CA 0.399 53.386 53.050 -0.105 0.000 0.853 57 N CB 0.166 38.577 38.487 -0.127 0.000 1.090 57 N HN 0.524 nan 8.380 nan 0.000 0.463 58 A N -0.667 122.105 122.820 -0.079 0.000 2.150 58 A HA 0.167 4.486 4.320 -0.001 0.000 0.191 58 A C 1.676 179.275 177.584 0.024 0.000 1.591 58 A CA -0.111 51.908 52.037 -0.031 0.000 1.142 58 A CB 0.203 19.192 19.000 -0.019 0.000 1.326 58 A HN -0.030 nan 8.150 nan 0.000 0.470 59 K N 1.240 121.651 120.400 0.019 0.000 2.288 59 K HA -0.038 4.281 4.320 -0.001 0.000 0.201 59 K C 2.030 178.639 176.600 0.015 0.000 1.048 59 K CA 1.663 57.967 56.287 0.027 0.000 0.956 59 K CB -0.109 32.404 32.500 0.022 0.000 0.746 59 K HN 0.584 nan 8.250 nan 0.000 0.461 60 S N -1.447 114.255 115.700 0.004 0.000 2.456 60 S HA -0.030 4.439 4.470 -0.001 0.000 0.224 60 S C 1.948 176.548 174.600 0.000 0.000 1.035 60 S CA 0.730 58.929 58.200 -0.001 0.000 0.940 60 S CB -0.114 63.079 63.200 -0.011 0.000 0.799 60 S HN 0.260 nan 8.310 nan 0.000 0.508 61 S N 0.752 116.452 115.700 -0.000 0.000 2.371 61 S HA 0.508 4.977 4.470 -0.001 0.000 0.219 61 S C 1.846 176.455 174.600 0.015 0.000 1.040 61 S CA 0.919 59.121 58.200 0.002 0.000 0.958 61 S CB -0.732 62.465 63.200 -0.006 0.000 0.860 61 S HN 1.510 nan 8.310 nan 0.000 0.487 62 G N 1.101 109.917 108.800 0.027 0.000 2.284 62 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.201 62 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.201 62 G C -0.173 174.764 174.900 0.061 0.000 0.998 62 G CA -0.042 45.082 45.100 0.040 0.000 0.651 62 G HN 0.727 nan 8.290 nan 0.000 0.489 63 N N 0.049 118.784 118.700 0.060 0.000 2.446 63 N HA 0.604 5.343 4.740 -0.001 0.000 0.265 63 N C -0.648 174.929 175.510 0.113 0.000 0.975 63 N CA -0.691 52.411 53.050 0.086 0.000 0.928 63 N CB 0.495 39.014 38.487 0.054 0.000 1.160 63 N HN 0.143 nan 8.380 nan 0.000 0.495 64 F N 4.356 124.320 119.950 0.023 0.000 2.495 64 F HA 0.435 4.961 4.527 -0.001 0.000 0.365 64 F C -0.264 175.564 175.800 0.048 0.000 1.090 64 F CA -0.142 57.878 58.000 0.034 0.000 1.235 64 F CB 0.608 39.632 39.000 0.041 0.000 1.119 64 F HN 0.189 nan 8.300 nan 0.000 0.562 65 V N 8.418 128.128 119.914 -0.341 0.000 2.623 65 V HA 0.275 4.394 4.120 -0.001 0.000 0.304 65 V C -0.484 175.412 176.094 -0.331 0.000 1.054 65 V CA -0.537 61.681 62.300 -0.136 0.000 0.882 65 V CB 1.359 33.132 31.823 -0.085 0.000 1.002 65 V HN 0.870 nan 8.190 nan 0.000 0.424 66 F N 4.182 124.101 119.950 -0.052 0.000 2.179 66 F HA 0.272 4.798 4.527 -0.001 0.000 0.292 66 F C 1.423 177.200 175.800 -0.038 0.000 1.089 66 F CA 1.305 59.320 58.000 0.025 0.000 1.295 66 F CB 0.177 39.310 39.000 0.223 0.000 1.041 66 F HN 0.689 nan 8.300 nan 0.000 0.487 67 D N 1.898 122.420 120.400 0.204 0.000 2.598 67 D HA 0.051 4.691 4.640 -0.001 0.000 0.231 67 D C -0.531 175.732 176.300 -0.062 0.000 1.127 67 D CA 0.282 54.330 54.000 0.079 0.000 1.126 67 D CB -0.432 40.445 40.800 0.128 0.000 1.124 67 D HN -0.055 nan 8.370 nan 0.000 0.485 68 V N 2.836 122.641 119.914 -0.182 0.000 2.713 68 V HA 0.605 4.725 4.120 -0.001 0.000 0.307 68 V C 0.274 176.279 176.094 -0.148 0.000 1.052 68 V CA -0.316 61.872 62.300 -0.187 0.000 0.967 68 V CB 1.700 33.370 31.823 -0.256 0.000 1.019 68 V HN 0.556 nan 8.190 nan 0.000 0.459 69 K N 0.000 120.332 120.400 -0.114 0.000 2.780 69 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 69 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 69 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543