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 3pyv_1_5 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 K N 3.093 123.496 120.400 0.006 0.000 6.357 3 K HA -0.118 4.202 4.320 -0.000 0.000 0.664 3 K C 0.403 177.010 176.600 0.012 0.000 1.803 3 K CA 0.723 57.015 56.287 0.008 0.000 1.595 3 K CB -0.509 31.995 32.500 0.007 0.000 1.816 3 K HN 0.646 nan 8.250 nan 0.000 0.323 4 M N 1.898 121.507 119.600 0.016 0.000 2.248 4 M HA 0.163 4.643 4.480 -0.000 0.000 0.337 4 M C 0.215 176.530 176.300 0.026 0.000 1.121 4 M CA 0.419 55.730 55.300 0.020 0.000 1.155 4 M CB 0.200 32.815 32.600 0.025 0.000 1.514 4 M HN 0.178 nan 8.290 nan 0.000 0.452 5 K N 1.831 122.243 120.400 0.021 0.000 2.172 5 K HA 0.294 4.614 4.320 -0.000 0.000 0.276 5 K C 0.257 176.883 176.600 0.044 0.000 1.013 5 K CA -0.506 55.797 56.287 0.026 0.000 0.913 5 K CB 1.140 33.642 32.500 0.002 0.000 1.055 5 K HN 0.806 nan 8.250 nan 0.000 0.461 6 T N -0.688 113.915 114.554 0.081 0.000 2.900 6 T HA -0.052 4.298 4.350 -0.000 0.000 0.307 6 T C 0.262 175.008 174.700 0.076 0.000 1.065 6 T CA -0.455 61.713 62.100 0.112 0.000 1.105 6 T CB 0.583 69.570 68.868 0.199 0.000 0.979 6 T HN 0.474 nan 8.240 nan 0.000 0.544 7 H N 2.828 121.889 119.070 -0.015 0.000 2.911 7 H HA 0.244 4.800 4.556 -0.000 0.000 0.273 7 H C 0.941 176.226 175.328 -0.071 0.000 1.157 7 H CA -0.635 55.392 56.048 -0.035 0.000 1.402 7 H CB 0.649 30.389 29.762 -0.036 0.000 1.463 7 H HN 0.618 nan 8.280 nan 0.000 0.475 8 K N 3.191 123.661 120.400 0.117 0.000 2.097 8 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 8 K C 2.082 178.750 176.600 0.112 0.000 1.049 8 K CA 0.990 57.314 56.287 0.061 0.000 0.933 8 K CB -0.424 32.084 32.500 0.012 0.000 0.717 8 K HN 0.738 nan 8.250 nan 0.000 0.442 9 G N 1.322 110.291 108.800 0.281 0.000 2.469 9 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 9 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 9 G C 1.665 176.559 174.900 -0.011 0.000 1.136 9 G CA 1.360 46.564 45.100 0.172 0.000 0.759 9 G HN 0.401 nan 8.290 nan 0.000 0.562 10 A N 0.252 123.008 122.820 -0.108 0.000 1.874 10 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 10 A C 2.268 179.752 177.584 -0.168 0.000 1.189 10 A CA 1.795 53.700 52.037 -0.219 0.000 0.615 10 A CB -0.410 18.401 19.000 -0.315 0.000 0.830 10 A HN 0.193 nan 8.150 nan 0.000 0.443 11 K N 0.479 120.764 120.400 -0.192 0.000 2.077 11 K HA -0.209 4.111 4.320 -0.000 0.000 0.213 11 K C 1.568 178.054 176.600 -0.190 0.000 1.051 11 K CA 2.014 58.118 56.287 -0.305 0.000 0.929 11 K CB -0.299 31.927 32.500 -0.456 0.000 0.715 11 K HN 0.498 nan 8.250 nan 0.000 0.451 12 K N 0.128 120.457 120.400 -0.118 0.000 2.555 12 K HA -0.099 4.221 4.320 -0.000 0.000 0.193 12 K C 1.285 177.843 176.600 -0.069 0.000 1.032 12 K CA 0.765 57.008 56.287 -0.073 0.000 1.004 12 K CB 0.064 32.542 32.500 -0.037 0.000 0.804 12 K HN 0.274 nan 8.250 nan 0.000 0.496 13 R N -1.330 119.115 120.500 -0.092 0.000 2.518 13 R HA 0.193 4.533 4.340 -0.000 0.000 0.419 13 R C -0.950 175.285 176.300 -0.109 0.000 0.902 13 R CA -0.291 55.758 56.100 -0.086 0.000 1.146 13 R CB 0.599 30.856 30.300 -0.072 0.000 1.652 13 R HN -0.147 nan 8.270 nan 0.000 0.555 14 V N 1.548 121.390 119.914 -0.120 0.000 2.789 14 V HA 0.250 4.370 4.120 -0.000 0.000 0.300 14 V C -1.269 174.758 176.094 -0.113 0.000 1.184 14 V CA -0.877 61.344 62.300 -0.131 0.000 0.930 14 V CB 2.519 34.256 31.823 -0.144 0.000 1.041 14 V HN 0.296 nan 8.190 nan 0.000 0.430 15 K N 4.648 124.991 120.400 -0.096 0.000 2.110 15 K HA 0.713 5.033 4.320 -0.000 0.000 0.263 15 K C -0.873 175.693 176.600 -0.056 0.000 0.975 15 K CA -0.582 55.667 56.287 -0.063 0.000 0.895 15 K CB 1.930 34.403 32.500 -0.044 0.000 1.060 15 K HN 0.720 nan 8.250 nan 0.000 0.448 16 I N 4.263 124.816 120.570 -0.028 0.000 2.328 16 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 16 I C -0.190 175.923 176.117 -0.007 0.000 1.012 16 I CA -0.337 60.952 61.300 -0.019 0.000 1.195 16 I CB 1.239 39.236 38.000 -0.005 0.000 1.350 16 I HN 0.864 nan 8.210 nan 0.000 0.464 17 T N 3.656 118.201 114.554 -0.015 0.000 2.899 17 T HA 0.362 4.712 4.350 -0.000 0.000 0.295 17 T C 1.351 176.050 174.700 -0.002 0.000 1.033 17 T CA -0.036 62.059 62.100 -0.009 0.000 1.084 17 T CB 1.725 70.585 68.868 -0.013 0.000 0.979 17 T HN 0.723 nan 8.240 nan 0.000 0.532 18 A N 1.752 124.572 122.820 0.000 0.000 2.084 18 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 18 A C 2.614 180.199 177.584 0.001 0.000 1.161 18 A CA 2.145 54.183 52.037 0.002 0.000 0.653 18 A CB -1.311 17.691 19.000 0.002 0.000 0.802 18 A HN 1.155 nan 8.150 nan 0.000 0.457 19 S N -2.081 113.619 115.700 -0.000 0.000 2.371 19 S HA 0.364 4.834 4.470 -0.000 0.000 0.221 19 S C 1.367 175.967 174.600 -0.000 0.000 1.036 19 S CA 1.546 59.745 58.200 0.000 0.000 0.965 19 S CB -0.020 63.179 63.200 -0.000 0.000 0.845 19 S HN 1.660 nan 8.310 nan 0.000 0.475 20 G N 0.558 109.356 108.800 -0.003 0.000 3.268 20 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 20 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 20 G C -0.234 174.660 174.900 -0.009 0.000 0.942 20 G CA -0.523 44.575 45.100 -0.003 0.000 0.918 20 G HN 0.499 nan 8.290 nan 0.000 0.658 21 K N -0.156 120.236 120.400 -0.013 0.000 2.117 21 K HA 0.721 5.041 4.320 -0.000 0.000 0.240 21 K C -0.458 176.120 176.600 -0.037 0.000 1.031 21 K CA -0.613 55.661 56.287 -0.021 0.000 0.909 21 K CB 2.022 34.511 32.500 -0.019 0.000 1.097 21 K HN -0.023 nan 8.250 nan 0.000 0.492 22 V N 1.881 121.761 119.914 -0.056 0.000 2.483 22 V HA 0.225 4.345 4.120 -0.000 0.000 0.297 22 V C -0.713 175.298 176.094 -0.137 0.000 1.027 22 V CA -0.859 61.390 62.300 -0.085 0.000 0.855 22 V CB 1.758 33.531 31.823 -0.083 0.000 0.995 22 V HN 0.426 nan 8.190 nan 0.000 0.424 23 V N 3.834 123.658 119.914 -0.151 0.000 2.547 23 V HA 0.967 5.087 4.120 -0.000 0.000 0.299 23 V C 0.317 176.241 176.094 -0.283 0.000 1.040 23 V CA -0.249 61.927 62.300 -0.207 0.000 0.913 23 V CB 1.723 33.470 31.823 -0.126 0.000 0.992 23 V HN 1.029 nan 8.190 nan 0.000 0.449 24 A N 4.385 126.924 122.820 -0.468 0.000 2.569 24 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 24 A C -0.880 176.506 177.584 -0.329 0.000 1.136 24 A CA -0.826 50.950 52.037 -0.436 0.000 0.710 24 A CB 1.792 20.451 19.000 -0.567 0.000 1.303 24 A HN 0.611 nan 8.150 nan 0.000 0.413 25 M N 1.507 121.036 119.600 -0.119 0.000 2.250 25 M HA 0.299 4.779 4.480 -0.000 0.000 0.344 25 M C 0.241 176.681 176.300 0.233 0.000 1.150 25 M CA -0.287 55.037 55.300 0.039 0.000 1.147 25 M CB 0.809 33.422 32.600 0.023 0.000 1.498 25 M HN 0.545 nan 8.290 nan 0.000 0.461 26 K N 2.051 122.646 120.400 0.325 0.000 2.401 26 K HA 0.137 4.457 4.320 -0.000 0.000 0.278 26 K C 0.201 176.897 176.600 0.159 0.000 1.018 26 K CA 0.074 56.568 56.287 0.346 0.000 0.981 26 K CB 0.447 33.018 32.500 0.119 0.000 0.933 26 K HN 0.834 nan 8.250 nan 0.000 0.477 27 T N -1.516 113.111 114.554 0.123 0.000 2.726 27 T HA 0.322 4.672 4.350 -0.000 0.000 0.294 27 T C 1.107 175.810 174.700 0.004 0.000 1.013 27 T CA 0.112 62.241 62.100 0.048 0.000 0.996 27 T CB 0.804 69.694 68.868 0.037 0.000 1.016 27 T HN 0.756 nan 8.240 nan 0.000 0.529 28 G N 0.148 108.941 108.800 -0.012 0.000 2.141 28 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 28 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 28 G C 0.157 175.055 174.900 -0.004 0.000 0.982 28 G CA 0.357 45.449 45.100 -0.012 0.000 0.662 28 G HN 0.941 nan 8.290 nan 0.000 0.527 29 K N -0.380 120.013 120.400 -0.011 0.000 3.084 29 K HA 0.464 4.784 4.320 -0.000 0.000 0.210 29 K C 1.180 177.776 176.600 -0.006 0.000 1.137 29 K CA -0.674 55.614 56.287 0.002 0.000 1.010 29 K CB 0.191 32.695 32.500 0.007 0.000 0.806 29 K HN 0.066 nan 8.250 nan 0.000 0.460 30 R N -0.016 120.461 120.500 -0.037 0.000 2.519 30 R HA 0.067 4.407 4.340 -0.000 0.000 0.375 30 R C -0.145 176.157 176.300 0.004 0.000 0.926 30 R CA 0.549 56.622 56.100 -0.046 0.000 1.166 30 R CB -0.020 30.224 30.300 -0.093 0.000 1.626 30 R HN 0.596 nan 8.270 nan 0.000 0.529 31 H N -3.282 115.820 119.070 0.053 0.000 1.807 31 H HA -0.092 4.464 4.556 -0.000 0.000 0.116 31 H C 0.966 176.342 175.328 0.080 0.000 0.959 31 H CA 0.462 56.547 56.048 0.063 0.000 0.421 31 H CB -1.322 28.465 29.762 0.042 0.000 0.324 31 H HN 0.004 nan 8.280 nan 0.000 0.217 32 L N 0.347 121.840 121.223 0.451 0.000 2.197 32 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 32 L C 0.954 178.001 176.870 0.295 0.000 1.095 32 L CA 1.636 56.647 54.840 0.284 0.000 0.764 32 L CB -0.886 41.279 42.059 0.178 0.000 0.897 32 L HN 0.299 nan 8.230 nan 0.000 0.436 33 N N -0.064 118.785 118.700 0.248 0.000 2.283 33 N HA -0.064 4.676 4.740 -0.000 0.000 0.236 33 N C 0.219 175.949 175.510 0.367 0.000 1.252 33 N CA 1.308 54.495 53.050 0.228 0.000 0.856 33 N CB 0.284 38.862 38.487 0.152 0.000 1.099 33 N HN 0.692 nan 8.380 nan 0.000 0.444 34 W N 0.487 121.805 121.300 0.031 0.000 4.390 34 W HA -0.016 4.644 4.660 0.000 0.000 0.313 34 W C -1.476 175.051 176.519 0.013 0.000 3.469 34 W CA -0.392 56.965 57.345 0.020 0.000 1.198 34 W CB -0.284 29.185 29.460 0.015 0.000 2.062 34 W HN 0.376 nan 8.180 nan 0.000 0.377 35 Q N 3.715 122.563 119.800 -1.587 0.000 2.361 35 Q HA 0.485 4.825 4.340 -0.000 0.000 0.250 35 Q C -0.916 174.444 176.000 -1.067 0.000 1.023 35 Q CA 0.838 55.662 55.803 -1.631 0.000 0.915 35 Q CB 0.551 27.915 28.738 -2.290 0.000 1.238 35 Q HN 0.197 nan 8.270 nan 0.000 0.451 36 K N 1.569 121.681 120.400 -0.479 0.000 2.523 36 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 36 K C -0.812 175.682 176.600 -0.176 0.000 0.932 36 K CA -0.751 55.393 56.287 -0.238 0.000 0.812 36 K CB 1.768 34.205 32.500 -0.106 0.000 1.326 36 K HN 0.745 nan 8.250 nan 0.000 0.433 37 S N 0.398 116.022 115.700 -0.128 0.000 2.550 37 S HA -0.049 4.421 4.470 -0.000 0.000 0.285 37 S C 1.372 175.923 174.600 -0.081 0.000 1.326 37 S CA 0.271 58.411 58.200 -0.100 0.000 1.037 37 S CB 0.721 63.879 63.200 -0.069 0.000 0.838 37 S HN 0.840 nan 8.310 nan 0.000 0.519 38 G N 1.784 110.542 108.800 -0.070 0.000 2.491 38 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 38 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 38 G C 1.237 176.112 174.900 -0.041 0.000 1.180 38 G CA 1.185 46.254 45.100 -0.052 0.000 0.774 38 G HN 0.891 nan 8.290 nan 0.000 0.562 39 K N 0.204 120.580 120.400 -0.039 0.000 2.015 39 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 39 K C 2.344 178.925 176.600 -0.032 0.000 1.052 39 K CA 1.789 58.057 56.287 -0.032 0.000 0.937 39 K CB -0.242 32.239 32.500 -0.031 0.000 0.719 39 K HN 0.251 nan 8.250 nan 0.000 0.446 40 E N 0.849 121.026 120.200 -0.039 0.000 2.037 40 E HA -0.259 4.091 4.350 -0.000 0.000 0.214 40 E C 2.081 178.664 176.600 -0.028 0.000 1.041 40 E CA 2.060 58.439 56.400 -0.035 0.000 0.872 40 E CB -0.527 29.148 29.700 -0.042 0.000 0.785 40 E HN 0.668 nan 8.360 nan 0.000 0.476 41 I N -0.292 120.261 120.570 -0.029 0.000 2.830 41 I HA -0.133 4.037 4.170 -0.000 0.000 0.263 41 I C 2.483 178.592 176.117 -0.013 0.000 1.230 41 I CA 1.047 62.337 61.300 -0.017 0.000 1.480 41 I CB -0.066 37.925 38.000 -0.014 0.000 1.095 41 I HN -0.015 nan 8.210 nan 0.000 0.455 42 R N 0.615 121.105 120.500 -0.017 0.000 2.115 42 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 42 R C 2.133 178.429 176.300 -0.007 0.000 1.100 42 R CA 1.302 57.395 56.100 -0.011 0.000 0.980 42 R CB -0.141 30.150 30.300 -0.014 0.000 0.875 42 R HN 0.529 nan 8.270 nan 0.000 0.445 43 Q N -0.044 119.748 119.800 -0.013 0.000 2.245 43 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 43 Q C 1.522 177.517 176.000 -0.009 0.000 0.955 43 Q CA 0.707 56.502 55.803 -0.013 0.000 0.870 43 Q CB 0.276 28.999 28.738 -0.025 0.000 0.945 43 Q HN 0.186 nan 8.270 nan 0.000 0.461 44 K N 0.091 120.487 120.400 -0.008 0.000 2.365 44 K HA -0.017 4.303 4.320 -0.000 0.000 0.199 44 K C 1.901 178.515 176.600 0.024 0.000 1.045 44 K CA 0.764 57.052 56.287 0.002 0.000 0.962 44 K CB -0.412 32.087 32.500 -0.001 0.000 0.759 44 K HN 0.247 nan 8.250 nan 0.000 0.469 45 G N 2.421 111.232 108.800 0.019 0.000 2.470 45 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 45 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 45 G C 0.859 175.781 174.900 0.036 0.000 1.121 45 G CA 0.380 45.493 45.100 0.023 0.000 0.766 45 G HN 0.394 nan 8.290 nan 0.000 0.553 46 R N -0.641 119.890 120.500 0.052 0.000 2.810 46 R HA 0.691 5.031 4.340 -0.000 0.000 0.245 46 R C -0.615 175.753 176.300 0.113 0.000 1.168 46 R CA -0.984 55.154 56.100 0.064 0.000 1.096 46 R CB 1.056 31.388 30.300 0.053 0.000 1.259 46 R HN -0.082 nan 8.270 nan 0.000 0.518 47 K N 0.372 120.827 120.400 0.092 0.000 2.118 47 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 47 K C -0.542 176.172 176.600 0.190 0.000 1.000 47 K CA -0.528 55.811 56.287 0.087 0.000 0.929 47 K CB 0.749 33.244 32.500 -0.008 0.000 1.021 47 K HN 0.481 nan 8.250 nan 0.000 0.463 48 F N -2.008 117.935 119.950 -0.012 0.000 2.746 48 F HA 0.774 5.301 4.527 -0.000 0.000 0.378 48 F C -0.708 175.085 175.800 -0.011 0.000 1.165 48 F CA -1.401 56.592 58.000 -0.011 0.000 1.089 48 F CB 0.636 39.629 39.000 -0.011 0.000 1.439 48 F HN 0.061 nan 8.300 nan 0.000 0.516 49 V N 1.522 121.519 119.914 0.139 0.000 2.735 49 V HA 0.317 4.437 4.120 -0.000 0.000 0.310 49 V C 0.294 176.434 176.094 0.078 0.000 1.061 49 V CA -0.664 61.646 62.300 0.016 0.000 0.913 49 V CB 1.731 33.576 31.823 0.037 0.000 1.005 49 V HN 0.862 nan 8.190 nan 0.000 0.428 50 L N 2.555 123.777 121.223 -0.002 0.000 2.129 50 L HA 0.431 4.771 4.340 -0.000 0.000 0.200 50 L C 1.400 178.301 176.870 0.052 0.000 1.159 50 L CA 1.493 56.350 54.840 0.028 0.000 0.795 50 L CB -0.220 41.813 42.059 -0.043 0.000 0.951 50 L HN 0.929 nan 8.230 nan 0.000 0.463 51 A N -1.757 121.077 122.820 0.023 0.000 3.564 51 A HA -0.083 4.237 4.320 -0.000 0.000 0.067 51 A C 1.060 178.651 177.584 0.011 0.000 1.299 51 A CA 0.046 52.096 52.037 0.022 0.000 1.187 51 A CB -0.800 18.220 19.000 0.033 0.000 0.836 51 A HN 0.108 nan 8.150 nan 0.000 0.400 52 K N 0.337 120.744 120.400 0.011 0.000 2.262 52 K HA 0.248 4.568 4.320 -0.000 0.000 0.200 52 K C -1.228 175.373 176.600 0.002 0.000 1.058 52 K CA 1.185 57.475 56.287 0.006 0.000 0.974 52 K CB -1.218 31.286 32.500 0.008 0.000 0.910 52 K HN 0.499 nan 8.250 nan 0.000 0.484 53 P HA -0.148 nan 4.420 nan 0.000 0.220 53 P C 1.314 178.604 177.300 -0.018 0.000 1.148 53 P CA 1.114 64.210 63.100 -0.007 0.000 0.803 53 P CB 0.223 31.921 31.700 -0.003 0.000 0.782 54 E N 0.583 120.774 120.200 -0.016 0.000 2.086 54 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 54 E C 2.032 178.618 176.600 -0.023 0.000 1.012 54 E CA 1.775 58.159 56.400 -0.027 0.000 0.812 54 E CB -0.604 29.083 29.700 -0.021 0.000 0.743 54 E HN 0.148 nan 8.360 nan 0.000 0.453 55 A N 0.903 123.715 122.820 -0.013 0.000 1.858 55 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 55 A C 2.035 179.612 177.584 -0.011 0.000 1.190 55 A CA 1.782 53.813 52.037 -0.009 0.000 0.617 55 A CB -0.722 18.276 19.000 -0.003 0.000 0.827 55 A HN 0.391 nan 8.150 nan 0.000 0.443 56 E N -0.973 119.220 120.200 -0.012 0.000 2.086 56 E HA -0.316 4.034 4.350 -0.000 0.000 0.205 56 E C 2.313 178.897 176.600 -0.027 0.000 1.027 56 E CA 1.767 58.158 56.400 -0.014 0.000 0.830 56 E CB -0.175 29.516 29.700 -0.015 0.000 0.751 56 E HN 0.461 nan 8.360 nan 0.000 0.456 57 R N 0.843 121.319 120.500 -0.041 0.000 2.094 57 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 57 R C 2.255 178.525 176.300 -0.050 0.000 1.137 57 R CA 1.465 57.526 56.100 -0.064 0.000 0.943 57 R CB -0.514 29.741 30.300 -0.074 0.000 0.850 57 R HN 0.210 nan 8.270 nan 0.000 0.433 58 I N 0.714 121.266 120.570 -0.031 0.000 2.335 58 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 58 I C 1.932 178.050 176.117 0.001 0.000 1.129 58 I CA 1.145 62.436 61.300 -0.014 0.000 1.402 58 I CB -0.415 37.581 38.000 -0.007 0.000 1.069 58 I HN 0.128 nan 8.210 nan 0.000 0.424 59 K N 1.014 121.415 120.400 0.001 0.000 2.063 59 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 59 K C 1.988 178.606 176.600 0.029 0.000 1.048 59 K CA 1.375 57.671 56.287 0.015 0.000 0.928 59 K CB -0.601 31.907 32.500 0.013 0.000 0.713 59 K HN 0.393 nan 8.250 nan 0.000 0.442 60 L N 0.595 121.834 121.223 0.027 0.000 1.950 60 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 60 L C 1.176 178.083 176.870 0.062 0.000 1.079 60 L CA 0.470 55.346 54.840 0.061 0.000 0.754 60 L CB -1.045 41.054 42.059 0.068 0.000 0.889 60 L HN 0.024 nan 8.230 nan 0.000 0.433 61 L N 2.081 123.320 121.223 0.027 0.000 2.852 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.281 61 L C 0.882 177.818 176.870 0.110 0.000 1.110 61 L CA 0.200 55.068 54.840 0.046 0.000 1.030 61 L CB -0.177 41.874 42.059 -0.013 0.000 1.405 61 L HN 0.376 nan 8.230 nan 0.000 0.464 62 L N 4.447 125.767 121.223 0.161 0.000 3.414 62 L HA 0.196 4.536 4.340 -0.000 0.000 0.172 62 L C -0.664 176.262 176.870 0.094 0.000 1.268 62 L CA -0.023 54.882 54.840 0.109 0.000 0.871 62 L CB -0.428 41.681 42.059 0.083 0.000 1.470 62 L HN 0.402 nan 8.230 nan 0.000 0.600 63 P HA -0.099 nan 4.420 nan 0.000 0.234 63 P C -0.361 176.929 177.300 -0.016 0.000 1.162 63 P CA 0.962 64.073 63.100 0.018 0.000 0.759 63 P CB -0.119 31.575 31.700 -0.009 0.000 0.813 64 Y N 0.000 120.303 120.300 0.004 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 64 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758