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 2ad6_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 0.000 175.846 175.900 -0.090 0.000 0.000 1 Y CA 0.000 58.020 58.100 -0.134 0.000 0.000 1 Y CB 0.000 38.339 38.460 -0.201 0.000 0.000 2 D N 1.853 122.128 120.400 -0.207 0.000 2.395 2 D HA 0.305 4.950 4.640 0.009 0.000 0.213 2 D C 1.652 177.762 176.300 -0.317 0.000 1.110 2 D CA 0.413 54.248 54.000 -0.275 0.000 0.835 2 D CB 0.294 41.018 40.800 -0.126 0.000 0.965 2 D HN 1.102 nan 8.370 nan 0.000 0.505 3 G N 0.773 109.358 108.800 -0.358 0.000 2.184 3 G HA2 -0.333 3.633 3.960 0.009 0.000 0.264 3 G HA3 -0.333 3.633 3.960 0.009 0.000 0.264 3 G C 0.961 175.846 174.900 -0.025 0.000 0.975 3 G CA 0.428 45.432 45.100 -0.160 0.000 0.642 3 G HN 0.362 nan 8.290 nan 0.000 0.536 4 Q N -0.115 119.669 119.800 -0.028 0.000 2.319 4 Q HA 0.154 4.499 4.340 0.009 0.000 0.202 4 Q C 0.691 176.699 176.000 0.013 0.000 0.896 4 Q CA 0.134 55.933 55.803 -0.007 0.000 0.942 4 Q CB 0.223 28.948 28.738 -0.021 0.000 1.083 4 Q HN 0.759 nan 8.270 nan 0.000 0.510 5 N N 0.637 119.356 118.700 0.031 0.000 2.609 5 N HA 0.208 4.954 4.740 0.009 0.000 0.234 5 N C -1.164 174.372 175.510 0.043 0.000 1.001 5 N CA -0.246 52.822 53.050 0.029 0.000 0.926 5 N CB 0.628 39.127 38.487 0.020 0.000 1.130 5 N HN -0.014 nan 8.380 nan 0.000 0.510 6 c N 3.165 121.790 118.600 0.041 0.000 2.319 6 c HA 0.260 4.836 4.570 0.009 0.000 0.335 6 c C 1.693 175.809 174.090 0.042 0.000 1.274 6 c CA -0.783 55.578 56.329 0.052 0.000 1.806 6 c CB 0.917 43.458 42.510 0.050 0.000 2.329 6 c HN 0.742 nan 8.230 nan 0.000 0.524 7 K N 1.245 121.676 120.400 0.051 0.000 2.228 7 K HA 0.155 4.480 4.320 0.009 0.000 0.202 7 K C 0.059 176.683 176.600 0.040 0.000 1.051 7 K CA 0.953 57.266 56.287 0.043 0.000 0.960 7 K CB 0.441 32.972 32.500 0.052 0.000 0.743 7 K HN 0.798 nan 8.250 nan 0.000 0.458 8 E N 0.198 120.425 120.200 0.046 0.000 2.412 8 E HA 0.302 4.657 4.350 0.009 0.000 0.279 8 E C -2.924 173.700 176.600 0.040 0.000 0.984 8 E CA -2.771 53.652 56.400 0.038 0.000 0.788 8 E CB 2.149 31.872 29.700 0.038 0.000 1.277 8 E HN -0.162 nan 8.360 nan 0.000 0.455 9 P HA 0.065 nan 4.420 nan 0.000 0.263 9 P C 0.487 177.808 177.300 0.035 0.000 1.195 9 P CA 1.063 64.182 63.100 0.030 0.000 0.762 9 P CB 0.377 32.091 31.700 0.023 0.000 0.799 10 G N 2.440 111.265 108.800 0.040 0.000 2.179 10 G HA2 -0.247 3.719 3.960 0.009 0.000 0.260 10 G HA3 -0.247 3.719 3.960 0.009 0.000 0.260 10 G C 0.301 175.238 174.900 0.061 0.000 0.977 10 G CA -0.120 45.007 45.100 0.044 0.000 0.641 10 G HN 0.653 nan 8.290 nan 0.000 0.533 11 N N -0.156 118.587 118.700 0.072 0.000 2.716 11 N HA 0.464 5.210 4.740 0.009 0.000 0.253 11 N C 0.531 176.115 175.510 0.123 0.000 1.170 11 N CA -0.034 53.075 53.050 0.099 0.000 0.807 11 N CB 0.179 38.715 38.487 0.081 0.000 1.183 11 N HN 0.142 nan 8.380 nan 0.000 0.524 12 c N 1.538 120.234 118.600 0.160 0.000 3.104 12 c HA 0.302 4.877 4.570 0.009 0.000 0.284 12 c C 0.773 175.008 174.090 0.243 0.000 1.326 12 c CA -1.004 55.426 56.329 0.167 0.000 1.725 12 c CB -2.011 40.582 42.510 0.139 0.000 2.156 12 c HN 0.752 nan 8.230 nan 0.000 0.638 13 W N 3.259 124.606 121.300 0.078 0.000 2.193 13 W HA 0.325 4.990 4.660 0.009 0.000 0.338 13 W C 0.020 176.434 176.519 -0.175 0.000 1.310 13 W CA 1.028 58.349 57.345 -0.040 0.000 1.243 13 W CB 0.392 29.797 29.460 -0.092 0.000 1.165 13 W HN 0.295 nan 8.180 nan 0.000 0.566 14 E N 3.934 123.087 120.200 -1.744 0.000 2.331 14 E HA 0.088 4.443 4.350 0.009 0.000 0.275 14 E C -0.544 174.713 176.600 -2.239 0.000 0.895 14 E CA -1.122 54.362 56.400 -1.526 0.000 0.753 14 E CB 1.284 30.588 29.700 -0.661 0.000 1.216 14 E HN 0.470 nan 8.360 nan 0.000 0.434 15 N N 2.226 120.004 118.700 -1.537 0.000 2.518 15 N HA 0.070 4.816 4.740 0.009 0.000 0.266 15 N C -0.511 174.725 175.510 -0.457 0.000 1.196 15 N CA -0.012 52.529 53.050 -0.848 0.000 0.947 15 N CB 1.005 39.351 38.487 -0.235 0.000 1.098 15 N HN 0.285 nan 8.380 nan 0.000 0.450 16 K N 0.999 121.255 120.400 -0.240 0.000 2.258 16 K HA 0.203 4.528 4.320 0.009 0.000 0.264 16 K C -2.052 174.649 176.600 0.168 0.000 1.007 16 K CA -1.367 54.897 56.287 -0.038 0.000 0.941 16 K CB 0.247 32.694 32.500 -0.088 0.000 0.966 16 K HN 0.521 nan 8.250 nan 0.000 0.480 17 P HA -0.094 nan 4.420 nan 0.000 0.262 17 P C 0.429 177.824 177.300 0.158 0.000 1.199 17 P CA 0.756 63.928 63.100 0.120 0.000 0.763 17 P CB 0.470 32.216 31.700 0.077 0.000 0.790 18 G N 2.009 110.844 108.800 0.058 0.000 2.176 18 G HA2 -0.222 3.743 3.960 0.009 0.000 0.232 18 G HA3 -0.222 3.743 3.960 0.009 0.000 0.232 18 G C -0.446 174.322 174.900 -0.221 0.000 0.986 18 G CA -0.319 44.726 45.100 -0.090 0.000 0.643 18 G HN 0.499 nan 8.290 nan 0.000 0.522 19 Y N 1.405 121.746 120.300 0.069 0.000 2.487 19 Y HA 0.617 5.173 4.550 0.009 0.000 0.337 19 Y C -1.736 174.229 175.900 0.109 0.000 1.076 19 Y CA -2.114 56.060 58.100 0.124 0.000 1.115 19 Y CB 1.874 40.384 38.460 0.084 0.000 1.235 19 Y HN -0.013 nan 8.280 nan 0.000 0.468 20 P HA 0.121 nan 4.420 nan 0.000 0.274 20 P C -0.444 177.009 177.300 0.255 0.000 1.231 20 P CA -0.145 63.089 63.100 0.222 0.000 0.790 20 P CB 1.400 33.225 31.700 0.209 0.000 0.951 21 E N 0.827 121.145 120.200 0.196 0.000 2.152 21 E HA -0.055 4.300 4.350 0.009 0.000 0.192 21 E C 0.185 176.948 176.600 0.272 0.000 0.983 21 E CA 1.052 57.604 56.400 0.252 0.000 0.818 21 E CB 0.099 29.888 29.700 0.149 0.000 0.758 21 E HN 0.461 nan 8.360 nan 0.000 0.467 22 K N 0.636 121.137 120.400 0.169 0.000 2.443 22 K HA 0.274 4.600 4.320 0.009 0.000 0.252 22 K C 0.658 177.320 176.600 0.103 0.000 0.933 22 K CA -0.217 56.132 56.287 0.103 0.000 0.792 22 K CB 1.990 34.531 32.500 0.068 0.000 1.185 22 K HN -0.016 nan 8.250 nan 0.000 0.425 23 I N -0.866 119.751 120.570 0.079 0.000 3.226 23 I HA 0.152 4.328 4.170 0.009 0.000 0.277 23 I C 0.820 176.971 176.117 0.056 0.000 1.243 23 I CA 0.023 61.384 61.300 0.102 0.000 1.459 23 I CB 0.186 38.247 38.000 0.101 0.000 1.093 23 I HN 0.351 nan 8.210 nan 0.000 0.453 24 A N 2.089 124.925 122.820 0.027 0.000 2.524 24 A HA 0.408 4.733 4.320 0.009 0.000 0.250 24 A C 1.486 179.077 177.584 0.012 0.000 1.078 24 A CA 0.694 52.736 52.037 0.009 0.000 0.761 24 A CB -0.705 18.298 19.000 0.005 0.000 1.012 24 A HN 1.017 nan 8.150 nan 0.000 0.500 25 G N 1.597 110.398 108.800 0.000 0.000 2.176 25 G HA2 -0.185 3.781 3.960 0.009 0.000 0.253 25 G HA3 -0.185 3.781 3.960 0.009 0.000 0.253 25 G C 0.600 175.493 174.900 -0.012 0.000 0.979 25 G CA 1.015 46.112 45.100 -0.005 0.000 0.641 25 G HN 2.145 nan 8.290 nan 0.000 0.530 26 S N -0.480 115.218 115.700 -0.004 0.000 2.758 26 S HA 0.651 5.126 4.470 0.009 0.000 0.292 26 S C 1.348 175.894 174.600 -0.089 0.000 1.131 26 S CA 0.250 58.432 58.200 -0.030 0.000 0.997 26 S CB 1.454 64.674 63.200 0.034 0.000 1.111 26 S HN 0.778 nan 8.310 nan 0.000 0.552 27 K N -0.733 119.531 120.400 -0.227 0.000 2.515 27 K HA -0.024 4.301 4.320 0.009 0.000 0.196 27 K C 0.008 176.421 176.600 -0.311 0.000 1.038 27 K CA 1.055 57.152 56.287 -0.317 0.000 0.967 27 K CB -0.496 31.725 32.500 -0.465 0.000 0.780 27 K HN 0.649 nan 8.250 nan 0.000 0.483 28 Y N 1.321 121.632 120.300 0.018 0.000 2.555 28 Y HA 0.202 4.758 4.550 0.009 0.000 0.259 28 Y C -0.054 175.835 175.900 -0.018 0.000 1.179 28 Y CA -1.712 56.400 58.100 0.020 0.000 1.230 28 Y CB -0.049 38.449 38.460 0.064 0.000 1.146 28 Y HN 0.082 nan 8.280 nan 0.000 0.526 29 D N 3.111 123.554 120.400 0.070 0.000 2.451 29 D HA -0.019 4.626 4.640 0.009 0.000 0.254 29 D C -1.313 174.949 176.300 -0.063 0.000 1.204 29 D CA -1.060 52.940 54.000 -0.001 0.000 0.896 29 D CB 1.323 42.110 40.800 -0.022 0.000 1.136 29 D HN 0.147 nan 8.370 nan 0.000 0.499 30 P HA -0.091 nan 4.420 nan 0.000 0.225 30 P C -0.211 176.850 177.300 -0.398 0.000 1.156 30 P CA 0.345 63.223 63.100 -0.369 0.000 0.787 30 P CB 0.157 31.437 31.700 -0.701 0.000 0.802 31 K N -0.252 119.997 120.400 -0.252 0.000 3.156 31 K HA -0.157 4.168 4.320 0.009 0.000 0.266 31 K C -0.106 176.444 176.600 -0.084 0.000 0.966 31 K CA 0.312 56.523 56.287 -0.127 0.000 0.719 31 K CB -1.867 30.593 32.500 -0.067 0.000 1.333 31 K HN 0.496 nan 8.250 nan 0.000 0.468 32 H N 1.010 120.082 119.070 0.004 0.000 2.815 32 H HA 0.027 4.589 4.556 0.010 0.000 0.350 32 H C 0.234 175.561 175.328 -0.000 0.000 1.080 32 H CA -0.086 55.962 56.048 0.000 0.000 1.433 32 H CB 0.670 30.429 29.762 -0.004 0.000 1.432 32 H HN 0.225 nan 8.280 nan 0.000 0.592 33 D N 3.336 123.818 120.400 0.138 0.000 2.295 33 D HA 0.124 4.770 4.640 0.009 0.000 0.248 33 D C -1.554 174.777 176.300 0.051 0.000 1.154 33 D CA -1.606 52.435 54.000 0.069 0.000 0.857 33 D CB 1.219 42.047 40.800 0.048 0.000 1.117 33 D HN 0.156 nan 8.370 nan 0.000 0.468 34 P HA -0.214 nan 4.420 nan 0.000 0.216 34 P C 1.358 178.664 177.300 0.010 0.000 1.157 34 P CA 0.698 63.811 63.100 0.022 0.000 0.880 34 P CB 0.219 31.930 31.700 0.018 0.000 0.791 35 V N -0.279 119.641 119.914 0.010 0.000 2.343 35 V HA -0.235 3.890 4.120 0.009 0.000 0.247 35 V C 2.501 178.595 176.094 -0.000 0.000 1.051 35 V CA 2.050 64.352 62.300 0.004 0.000 1.036 35 V CB -1.158 30.668 31.823 0.006 0.000 0.654 35 V HN 0.105 nan 8.190 nan 0.000 0.451 36 E N 0.444 120.646 120.200 0.003 0.000 2.077 36 E HA -0.181 4.174 4.350 0.009 0.000 0.193 36 E C 2.035 178.621 176.600 -0.023 0.000 0.989 36 E CA 1.369 57.767 56.400 -0.005 0.000 0.800 36 E CB -0.405 29.299 29.700 0.006 0.000 0.746 36 E HN 0.561 nan 8.360 nan 0.000 0.452 37 L N 0.530 121.736 121.223 -0.029 0.000 2.131 37 L HA -0.151 4.194 4.340 0.009 0.000 0.210 37 L C 1.495 178.341 176.870 -0.039 0.000 1.092 37 L CA 0.956 55.764 54.840 -0.054 0.000 0.759 37 L CB -0.403 41.626 42.059 -0.050 0.000 0.903 37 L HN 0.146 nan 8.230 nan 0.000 0.435 38 N N -0.058 118.628 118.700 -0.022 0.000 2.461 38 N HA -0.045 4.700 4.740 0.009 0.000 0.188 38 N C 1.414 176.914 175.510 -0.015 0.000 1.134 38 N CA 0.363 53.403 53.050 -0.017 0.000 0.878 38 N CB 0.176 38.656 38.487 -0.011 0.000 0.972 38 N HN 0.364 nan 8.380 nan 0.000 0.456 39 K N 0.865 121.255 120.400 -0.017 0.000 2.097 39 K HA -0.111 4.214 4.320 0.009 0.000 0.206 39 K C 1.727 178.319 176.600 -0.012 0.000 1.049 39 K CA 1.056 57.336 56.287 -0.013 0.000 0.933 39 K CB 0.079 32.571 32.500 -0.012 0.000 0.717 39 K HN 0.314 nan 8.250 nan 0.000 0.442 40 Q N 0.447 120.237 119.800 -0.017 0.000 2.084 40 Q HA -0.208 4.138 4.340 0.009 0.000 0.202 40 Q C 2.150 178.144 176.000 -0.010 0.000 0.978 40 Q CA 1.466 57.260 55.803 -0.014 0.000 0.844 40 Q CB -0.027 28.699 28.738 -0.020 0.000 0.898 40 Q HN 0.371 nan 8.270 nan 0.000 0.426 41 E N 0.652 120.845 120.200 -0.012 0.000 2.077 41 E HA -0.218 4.137 4.350 0.009 0.000 0.193 41 E C 1.753 178.349 176.600 -0.007 0.000 0.989 41 E CA 0.900 57.295 56.400 -0.009 0.000 0.800 41 E CB 0.213 29.906 29.700 -0.011 0.000 0.746 41 E HN 0.221 nan 8.360 nan 0.000 0.452 42 E N 0.356 120.552 120.200 -0.007 0.000 2.077 42 E HA -0.163 4.193 4.350 0.009 0.000 0.193 42 E C 2.109 178.707 176.600 -0.004 0.000 0.989 42 E CA 1.086 57.483 56.400 -0.005 0.000 0.800 42 E CB -0.443 29.254 29.700 -0.005 0.000 0.746 42 E HN 0.176 nan 8.360 nan 0.000 0.452 43 S N 0.437 116.135 115.700 -0.003 0.000 2.368 43 S HA -0.087 4.388 4.470 0.009 0.000 0.224 43 S C 2.111 176.712 174.600 0.002 0.000 1.029 43 S CA 0.681 58.882 58.200 0.001 0.000 0.988 43 S CB -0.168 63.033 63.200 0.002 0.000 0.838 43 S HN 0.169 nan 8.310 nan 0.000 0.462 44 I N 1.264 121.834 120.570 0.001 0.000 2.286 44 I HA -0.164 4.011 4.170 0.009 0.000 0.248 44 I C 2.640 178.757 176.117 -0.000 0.000 1.115 44 I CA 1.346 62.647 61.300 0.002 0.000 1.392 44 I CB -0.323 37.678 38.000 0.001 0.000 1.065 44 I HN 0.359 nan 8.210 nan 0.000 0.418 45 K N 1.372 121.771 120.400 -0.003 0.000 2.026 45 K HA -0.204 4.121 4.320 0.009 0.000 0.208 45 K C 2.217 178.813 176.600 -0.007 0.000 1.048 45 K CA 1.629 57.913 56.287 -0.005 0.000 0.929 45 K CB -0.113 32.383 32.500 -0.006 0.000 0.713 45 K HN 0.284 nan 8.250 nan 0.000 0.439 46 A N 1.396 124.212 122.820 -0.007 0.000 1.898 46 A HA -0.182 4.143 4.320 0.009 0.000 0.216 46 A C 2.155 179.731 177.584 -0.013 0.000 1.181 46 A CA 1.664 53.695 52.037 -0.011 0.000 0.620 46 A CB -0.533 18.463 19.000 -0.008 0.000 0.819 46 A HN 0.524 nan 8.150 nan 0.000 0.442 47 M N -0.469 119.128 119.600 -0.004 0.000 2.086 47 M HA -0.195 4.290 4.480 0.009 0.000 0.261 47 M C 1.269 177.566 176.300 -0.007 0.000 1.067 47 M CA 2.333 57.632 55.300 -0.000 0.000 1.116 47 M CB -0.366 32.243 32.600 0.015 0.000 1.348 47 M HN 0.314 nan 8.290 nan 0.000 0.407 48 D N 0.640 121.038 120.400 -0.004 0.000 2.149 48 D HA -0.110 4.535 4.640 0.009 0.000 0.198 48 D C 1.931 178.221 176.300 -0.015 0.000 0.990 48 D CA 1.634 55.632 54.000 -0.004 0.000 0.839 48 D CB -0.232 40.567 40.800 -0.002 0.000 0.948 48 D HN 0.528 nan 8.370 nan 0.000 0.460 49 A N 0.700 123.507 122.820 -0.022 0.000 1.898 49 A HA -0.144 4.182 4.320 0.009 0.000 0.216 49 A C 2.167 179.720 177.584 -0.052 0.000 1.181 49 A CA 1.008 53.026 52.037 -0.032 0.000 0.620 49 A CB -0.290 18.693 19.000 -0.029 0.000 0.819 49 A HN 0.106 nan 8.150 nan 0.000 0.442 50 R N -0.290 120.172 120.500 -0.062 0.000 2.081 50 R HA -0.093 4.252 4.340 0.009 0.000 0.235 50 R C 1.772 177.995 176.300 -0.127 0.000 1.131 50 R CA 1.397 57.432 56.100 -0.108 0.000 0.960 50 R CB -0.369 29.857 30.300 -0.122 0.000 0.856 50 R HN 0.497 nan 8.270 nan 0.000 0.436 51 N N 0.946 119.601 118.700 -0.075 0.000 2.142 51 N HA -0.110 4.635 4.740 0.009 0.000 0.186 51 N C 1.726 177.218 175.510 -0.030 0.000 1.023 51 N CA 1.416 54.444 53.050 -0.037 0.000 0.852 51 N CB -0.340 38.158 38.487 0.018 0.000 0.998 51 N HN 0.192 nan 8.380 nan 0.000 0.424 52 A N 1.371 124.173 122.820 -0.030 0.000 1.940 52 A HA -0.198 4.127 4.320 0.009 0.000 0.219 52 A C 2.204 179.758 177.584 -0.050 0.000 1.176 52 A CA 1.660 53.682 52.037 -0.026 0.000 0.631 52 A CB -0.494 18.492 19.000 -0.023 0.000 0.814 52 A HN 0.315 nan 8.150 nan 0.000 0.446 53 K N -0.526 119.827 120.400 -0.078 0.000 2.057 53 K HA -0.136 4.189 4.320 0.009 0.000 0.206 53 K C 2.289 178.800 176.600 -0.148 0.000 1.050 53 K CA 1.341 57.567 56.287 -0.103 0.000 0.935 53 K CB -0.155 32.277 32.500 -0.114 0.000 0.715 53 K HN 0.461 nan 8.250 nan 0.000 0.439 54 R N 0.338 120.723 120.500 -0.193 0.000 2.081 54 R HA -0.073 4.273 4.340 0.009 0.000 0.235 54 R C 2.288 178.433 176.300 -0.257 0.000 1.131 54 R CA 1.316 57.220 56.100 -0.327 0.000 0.960 54 R CB -0.265 29.826 30.300 -0.348 0.000 0.856 54 R HN 0.213 nan 8.270 nan 0.000 0.436 55 I N 0.816 121.350 120.570 -0.060 0.000 2.179 55 I HA -0.207 3.969 4.170 0.009 0.000 0.242 55 I C 2.521 178.631 176.117 -0.012 0.000 1.088 55 I CA 1.405 62.727 61.300 0.037 0.000 1.357 55 I CB -1.392 36.645 38.000 0.062 0.000 1.051 55 I HN 0.163 nan 8.210 nan 0.000 0.409 56 A N 1.368 124.164 122.820 -0.040 0.000 1.877 56 A HA -0.206 4.120 4.320 0.009 0.000 0.216 56 A C 2.083 179.634 177.584 -0.056 0.000 1.186 56 A CA 1.800 53.814 52.037 -0.039 0.000 0.620 56 A CB -0.704 18.271 19.000 -0.042 0.000 0.822 56 A HN 0.450 nan 8.150 nan 0.000 0.443 57 N N 0.496 119.137 118.700 -0.098 0.000 2.188 57 N HA -0.096 4.649 4.740 0.009 0.000 0.184 57 N C 1.878 177.328 175.510 -0.100 0.000 1.018 57 N CA 1.467 54.452 53.050 -0.108 0.000 0.858 57 N CB -0.554 37.841 38.487 -0.155 0.000 0.989 57 N HN 0.484 nan 8.380 nan 0.000 0.426 58 A N 1.482 124.229 122.820 -0.122 0.000 1.933 58 A HA -0.147 4.178 4.320 0.009 0.000 0.218 58 A C 2.200 179.795 177.584 0.017 0.000 1.175 58 A CA 1.369 53.380 52.037 -0.044 0.000 0.628 58 A CB -0.414 18.620 19.000 0.057 0.000 0.814 58 A HN 0.262 nan 8.150 nan 0.000 0.444 59 K N 0.252 120.661 120.400 0.014 0.000 2.097 59 K HA -0.119 4.207 4.320 0.009 0.000 0.205 59 K C 2.144 178.748 176.600 0.006 0.000 1.050 59 K CA 1.692 57.991 56.287 0.020 0.000 0.938 59 K CB -0.128 32.382 32.500 0.017 0.000 0.718 59 K HN 0.614 nan 8.250 nan 0.000 0.442 60 S N -0.403 115.292 115.700 -0.008 0.000 2.458 60 S HA -0.064 4.411 4.470 0.009 0.000 0.223 60 S C 1.951 176.545 174.600 -0.009 0.000 1.019 60 S CA 0.901 59.095 58.200 -0.010 0.000 0.937 60 S CB 0.135 63.324 63.200 -0.019 0.000 0.788 60 S HN 0.378 nan 8.310 nan 0.000 0.511 61 S N 0.285 115.977 115.700 -0.013 0.000 2.483 61 S HA 0.486 4.961 4.470 0.009 0.000 0.221 61 S C 1.786 176.389 174.600 0.005 0.000 1.030 61 S CA 0.650 58.844 58.200 -0.009 0.000 0.925 61 S CB -0.421 62.766 63.200 -0.022 0.000 0.795 61 S HN 1.427 nan 8.310 nan 0.000 0.511 62 G N 0.954 109.764 108.800 0.016 0.000 2.195 62 G HA2 -0.208 3.757 3.960 0.009 0.000 0.246 62 G HA3 -0.208 3.757 3.960 0.009 0.000 0.246 62 G C -0.267 174.663 174.900 0.050 0.000 0.984 62 G CA 0.073 45.192 45.100 0.031 0.000 0.633 62 G HN 0.616 nan 8.290 nan 0.000 0.525 63 N N -0.656 118.072 118.700 0.047 0.000 2.238 63 N HA 0.641 5.386 4.740 0.009 0.000 0.302 63 N C -1.128 174.437 175.510 0.091 0.000 1.072 63 N CA -0.538 52.557 53.050 0.074 0.000 0.792 63 N CB 1.452 39.968 38.487 0.048 0.000 1.425 63 N HN 0.149 nan 8.380 nan 0.000 0.478 64 F N 2.259 122.223 119.950 0.024 0.000 2.411 64 F HA 0.538 5.066 4.527 0.001 0.000 0.355 64 F C -0.711 175.119 175.800 0.049 0.000 1.117 64 F CA -0.462 57.558 58.000 0.034 0.000 1.139 64 F CB 0.589 39.614 39.000 0.042 0.000 1.120 64 F HN 0.128 nan 8.300 nan 0.000 0.493 65 V N 8.619 128.291 119.914 -0.403 0.000 2.483 65 V HA 0.137 4.262 4.120 0.009 0.000 0.297 65 V C 0.419 176.350 176.094 -0.272 0.000 1.027 65 V CA -0.606 61.600 62.300 -0.156 0.000 0.855 65 V CB 1.249 32.999 31.823 -0.122 0.000 0.995 65 V HN 0.900 nan 8.190 nan 0.000 0.424 66 F N 2.686 122.612 119.950 -0.040 0.000 2.163 66 F HA 0.032 4.563 4.527 0.007 0.000 0.297 66 F C 0.917 176.698 175.800 -0.033 0.000 1.094 66 F CA 1.171 59.194 58.000 0.038 0.000 1.290 66 F CB 0.414 39.518 39.000 0.173 0.000 1.017 66 F HN 0.566 nan 8.300 nan 0.000 0.483 67 D N 0.980 121.446 120.400 0.111 0.000 2.500 67 D HA 0.283 4.929 4.640 0.009 0.000 0.219 67 D C -0.940 175.328 176.300 -0.054 0.000 1.137 67 D CA 0.195 54.205 54.000 0.016 0.000 0.946 67 D CB 1.422 42.294 40.800 0.120 0.000 1.022 67 D HN -0.026 nan 8.370 nan 0.000 0.518 68 V N 2.590 122.426 119.914 -0.131 0.000 2.540 68 V HA 0.711 4.836 4.120 0.009 0.000 0.302 68 V C -0.703 175.330 176.094 -0.102 0.000 1.035 68 V CA -0.254 61.976 62.300 -0.117 0.000 0.873 68 V CB 1.466 33.190 31.823 -0.165 0.000 0.992 68 V HN 0.451 nan 8.190 nan 0.000 0.428 69 K N 0.000 120.358 120.400 -0.071 0.000 2.780 69 K HA 0.000 4.325 4.320 0.009 0.000 0.191 69 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 69 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543