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 1yi5_1_F DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPTR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.075 176.117 -0.070 0.000 1.063 1 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 1 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 2 R N 5.858 126.310 120.500 -0.081 0.000 2.296 2 R HA 0.478 4.818 4.340 0.000 0.000 0.323 2 R C -1.175 175.043 176.300 -0.137 0.000 1.067 2 R CA -0.180 55.852 56.100 -0.114 0.000 0.946 2 R CB 0.519 30.738 30.300 -0.136 0.000 0.991 2 R HN 0.505 nan 8.270 nan 0.000 0.448 3 c N 3.369 121.889 118.600 -0.133 0.000 2.707 3 c HA 0.409 4.979 4.570 0.000 0.000 0.313 3 c C -0.200 173.826 174.090 -0.107 0.000 1.209 3 c CA -1.034 55.227 56.329 -0.114 0.000 1.635 3 c CB 0.908 43.377 42.510 -0.068 0.000 2.206 3 c HN 0.632 nan 8.230 nan 0.000 0.485 4 F N 2.432 122.358 119.950 -0.039 0.000 2.519 4 F HA 0.324 4.851 4.527 0.000 0.000 0.375 4 F C 0.648 176.415 175.800 -0.055 0.000 1.084 4 F CA 0.226 58.205 58.000 -0.035 0.000 1.147 4 F CB 0.008 39.004 39.000 -0.006 0.000 1.088 4 F HN 0.319 nan 8.300 nan 0.000 0.555 5 I N 2.592 123.246 120.570 0.141 0.000 2.566 5 I HA 0.229 4.399 4.170 0.000 0.000 0.303 5 I C 0.439 176.586 176.117 0.050 0.000 0.983 5 I CA -0.202 61.127 61.300 0.048 0.000 1.235 5 I CB 1.566 39.569 38.000 0.005 0.000 1.386 5 I HN 0.392 nan 8.210 nan 0.000 0.494 6 T N 5.575 120.146 114.554 0.030 0.000 2.888 6 T HA 0.432 4.782 4.350 0.000 0.000 0.284 6 T C -1.965 172.749 174.700 0.024 0.000 1.017 6 T CA -1.003 61.109 62.100 0.021 0.000 1.022 6 T CB 1.584 70.486 68.868 0.057 0.000 1.013 6 T HN 0.460 nan 8.240 nan 0.000 0.465 7 P HA 0.330 nan 4.420 nan 0.000 0.254 7 P C -0.662 176.604 177.300 -0.056 0.000 1.494 7 P CA -0.256 62.832 63.100 -0.021 0.000 0.961 7 P CB 0.291 31.986 31.700 -0.008 0.000 1.493 8 D N 0.200 120.579 120.400 -0.035 0.000 2.283 8 D HA 0.169 4.809 4.640 0.000 0.000 0.248 8 D C 1.540 177.809 176.300 -0.051 0.000 1.072 8 D CA -0.446 53.533 54.000 -0.035 0.000 0.929 8 D CB 1.630 42.427 40.800 -0.005 0.000 1.182 8 D HN -0.038 nan 8.370 nan 0.000 0.433 9 I N -0.269 120.265 120.570 -0.060 0.000 3.111 9 I HA -0.060 4.110 4.170 0.000 0.000 0.272 9 I C 1.517 177.694 176.117 0.099 0.000 1.268 9 I CA 0.526 61.768 61.300 -0.097 0.000 1.467 9 I CB -0.257 37.674 38.000 -0.114 0.000 1.087 9 I HN 0.210 nan 8.210 nan 0.000 0.467 10 T N -0.051 114.598 114.554 0.158 0.000 2.936 10 T HA 0.537 4.887 4.350 0.000 0.000 0.282 10 T C 0.245 175.045 174.700 0.167 0.000 1.003 10 T CA -0.629 61.592 62.100 0.201 0.000 1.005 10 T CB 1.081 69.989 68.868 0.066 0.000 1.097 10 T HN 0.227 nan 8.240 nan 0.000 0.532 11 S N 1.974 117.632 115.700 -0.070 0.000 2.554 11 S HA 0.703 5.173 4.470 0.000 0.000 0.278 11 S C -0.614 173.903 174.600 -0.137 0.000 1.242 11 S CA -0.804 57.232 58.200 -0.273 0.000 1.051 11 S CB 0.945 63.842 63.200 -0.504 0.000 0.986 11 S HN 0.805 nan 8.310 nan 0.000 0.502 12 K N 0.407 120.734 120.400 -0.121 0.000 2.509 12 K HA 0.386 4.706 4.320 0.000 0.000 0.266 12 K C -1.840 174.711 176.600 -0.082 0.000 0.987 12 K CA -0.731 55.508 56.287 -0.079 0.000 0.868 12 K CB 1.726 34.198 32.500 -0.048 0.000 1.421 12 K HN 0.634 nan 8.250 nan 0.000 0.444 13 D N 1.137 121.498 120.400 -0.064 0.000 2.411 13 D HA 0.193 4.833 4.640 0.000 0.000 0.225 13 D C -1.147 175.118 176.300 -0.058 0.000 1.156 13 D CA -0.179 53.783 54.000 -0.062 0.000 0.874 13 D CB 0.203 40.973 40.800 -0.050 0.000 1.034 13 D HN 0.338 nan 8.370 nan 0.000 0.502 14 c N 6.641 125.201 118.600 -0.066 0.000 2.225 14 c HA 0.388 4.958 4.570 0.000 0.000 0.323 14 c C -2.172 171.871 174.090 -0.078 0.000 1.164 14 c CA -1.967 54.321 56.329 -0.068 0.000 1.565 14 c CB 0.015 42.483 42.510 -0.071 0.000 2.124 14 c HN 0.504 nan 8.230 nan 0.000 0.461 15 P HA -0.007 nan 4.420 nan 0.000 0.261 15 P C 0.297 177.520 177.300 -0.127 0.000 1.203 15 P CA 0.570 63.621 63.100 -0.081 0.000 0.767 15 P CB 0.136 31.801 31.700 -0.058 0.000 0.785 16 N N 2.217 120.805 118.700 -0.186 0.000 2.974 16 N HA -0.178 4.562 4.740 0.000 0.000 0.298 16 N C 0.548 175.819 175.510 -0.399 0.000 1.048 16 N CA 1.101 53.915 53.050 -0.393 0.000 0.849 16 N CB -0.402 37.739 38.487 -0.576 0.000 0.952 16 N HN 0.546 nan 8.380 nan 0.000 0.615 17 G N 0.560 109.231 108.800 -0.215 0.000 2.365 17 G HA2 0.062 4.022 3.960 0.000 0.000 0.293 17 G HA3 0.062 4.022 3.960 0.000 0.000 0.293 17 G C 0.905 175.736 174.900 -0.115 0.000 1.128 17 G CA -0.436 44.592 45.100 -0.120 0.000 0.971 17 G HN 0.564 nan 8.290 nan 0.000 0.422 18 H N 1.091 120.180 119.070 0.031 0.000 2.563 18 H HA -0.011 4.545 4.556 0.000 0.000 0.272 18 H C 0.894 176.245 175.328 0.039 0.000 1.005 18 H CA 0.999 57.065 56.048 0.029 0.000 1.171 18 H CB 0.150 29.929 29.762 0.029 0.000 1.351 18 H HN 0.407 nan 8.280 nan 0.000 0.602 19 V N -1.831 118.166 119.914 0.139 0.000 2.841 19 V HA 0.355 4.475 4.120 0.000 0.000 0.310 19 V C -0.087 176.059 176.094 0.086 0.000 1.090 19 V CA -1.309 61.069 62.300 0.129 0.000 0.930 19 V CB 1.715 33.643 31.823 0.175 0.000 1.014 19 V HN -0.012 nan 8.190 nan 0.000 0.425 20 c N 5.413 124.057 118.600 0.073 0.000 2.330 20 c HA 0.822 5.392 4.570 0.000 0.000 0.344 20 c C -0.211 173.957 174.090 0.129 0.000 1.273 20 c CA -0.498 55.854 56.329 0.038 0.000 1.879 20 c CB -0.631 41.907 42.510 0.046 0.000 2.376 20 c HN 1.010 nan 8.230 nan 0.000 0.534 21 Y N -0.186 120.166 120.300 0.085 0.000 2.524 21 Y HA 0.773 5.323 4.550 0.000 0.000 0.344 21 Y C -0.287 175.673 175.900 0.100 0.000 1.012 21 Y CA -1.575 56.576 58.100 0.084 0.000 1.068 21 Y CB 0.904 39.408 38.460 0.074 0.000 1.249 21 Y HN 0.458 nan 8.280 nan 0.000 0.468 22 T N 3.577 118.354 114.554 0.371 0.000 3.209 22 T HA 0.299 4.649 4.350 0.000 0.000 0.366 22 T C -0.783 174.061 174.700 0.240 0.000 1.293 22 T CA -0.911 61.348 62.100 0.265 0.000 1.417 22 T CB -0.160 68.802 68.868 0.157 0.000 1.013 22 T HN 0.547 nan 8.240 nan 0.000 0.572 23 K N 2.553 123.137 120.400 0.308 0.000 2.401 23 K HA 0.458 4.778 4.320 0.000 0.000 0.278 23 K C 0.069 176.840 176.600 0.286 0.000 1.018 23 K CA -0.202 56.253 56.287 0.279 0.000 0.981 23 K CB 0.417 33.127 32.500 0.349 0.000 0.933 23 K HN 0.520 nan 8.250 nan 0.000 0.477 24 T N 0.349 115.071 114.554 0.280 0.000 3.109 24 T HA 0.514 4.864 4.350 0.000 0.000 0.311 24 T C -1.307 173.561 174.700 0.281 0.000 1.011 24 T CA -1.152 61.049 62.100 0.170 0.000 1.026 24 T CB 0.276 69.171 68.868 0.043 0.000 1.047 24 T HN 0.807 nan 8.240 nan 0.000 0.448 25 W N 0.638 121.948 121.300 0.018 0.000 3.217 25 W HA 0.721 5.381 4.660 0.000 0.000 0.323 25 W C -1.616 174.915 176.519 0.020 0.000 1.216 25 W CA -1.370 55.984 57.345 0.015 0.000 1.194 25 W CB 0.729 30.199 29.460 0.017 0.000 1.397 25 W HN 0.784 nan 8.180 nan 0.000 0.537 26 c N 5.494 124.180 118.600 0.143 0.000 2.303 26 c HA 0.330 4.900 4.570 0.000 0.000 0.341 26 c C 0.725 174.920 174.090 0.175 0.000 1.244 26 c CA 0.019 56.376 56.329 0.048 0.000 1.765 26 c CB -1.313 41.224 42.510 0.046 0.000 2.379 26 c HN 0.735 nan 8.230 nan 0.000 0.530 27 D N 3.861 124.324 120.400 0.106 0.000 2.466 27 D HA 0.317 4.957 4.640 0.000 0.000 0.271 27 D C 0.958 177.335 176.300 0.128 0.000 1.193 27 D CA 0.118 54.235 54.000 0.194 0.000 1.103 27 D CB 0.866 41.813 40.800 0.245 0.000 1.184 27 D HN 0.412 nan 8.370 nan 0.000 0.593 28 A N -0.690 122.216 122.820 0.144 0.000 1.911 28 A HA 0.036 4.356 4.320 0.000 0.000 0.212 28 A C 1.703 179.384 177.584 0.162 0.000 1.189 28 A CA 0.282 52.396 52.037 0.128 0.000 0.639 28 A CB -0.900 18.174 19.000 0.123 0.000 0.839 28 A HN 0.413 nan 8.150 nan 0.000 0.449 29 F N -0.117 119.836 119.950 0.005 0.000 2.738 29 F HA 0.009 4.536 4.527 0.000 0.000 0.301 29 F C 1.691 177.471 175.800 -0.034 0.000 1.269 29 F CA -0.077 57.916 58.000 -0.012 0.000 1.441 29 F CB -0.424 38.569 39.000 -0.012 0.000 1.101 29 F HN 0.366 nan 8.300 nan 0.000 0.545 30 c N -1.875 116.719 118.600 -0.010 0.000 2.563 30 c HA 0.111 4.681 4.570 0.000 0.000 0.346 30 c C 2.786 176.818 174.090 -0.096 0.000 1.334 30 c CA 0.890 57.183 56.329 -0.060 0.000 1.938 30 c CB -0.898 41.595 42.510 -0.028 0.000 2.445 30 c HN 0.343 nan 8.230 nan 0.000 0.541 31 S N 1.128 116.779 115.700 -0.081 0.000 2.423 31 S HA -0.028 4.442 4.470 0.000 0.000 0.231 31 S C 1.323 175.858 174.600 -0.108 0.000 1.014 31 S CA 1.640 59.794 58.200 -0.077 0.000 0.965 31 S CB -0.271 62.898 63.200 -0.052 0.000 0.785 31 S HN 0.650 nan 8.310 nan 0.000 0.495 32 I N 0.594 121.065 120.570 -0.164 0.000 2.315 32 I HA 0.039 4.209 4.170 0.000 0.000 0.233 32 I C 2.213 178.219 176.117 -0.185 0.000 1.067 32 I CA 1.018 62.206 61.300 -0.186 0.000 1.376 32 I CB -0.145 37.699 38.000 -0.260 0.000 1.143 32 I HN -0.049 nan 8.210 nan 0.000 0.421 33 R N 0.585 120.931 120.500 -0.256 0.000 2.334 33 R HA 0.370 4.710 4.340 0.000 0.000 0.216 33 R C 0.213 176.434 176.300 -0.131 0.000 0.905 33 R CA 0.362 56.346 56.100 -0.192 0.000 1.064 33 R CB 0.508 30.668 30.300 -0.234 0.000 1.046 33 R HN 0.570 nan 8.270 nan 0.000 0.508 34 G N 0.825 109.543 108.800 -0.136 0.000 2.434 34 G HA2 -0.168 3.792 3.960 0.000 0.000 0.671 34 G HA3 -0.168 3.792 3.960 0.000 0.000 0.671 34 G C -1.276 173.537 174.900 -0.145 0.000 1.280 34 G CA -1.094 43.929 45.100 -0.127 0.000 0.975 34 G HN -0.011 nan 8.290 nan 0.000 0.510 35 K N 0.238 120.537 120.400 -0.169 0.000 2.469 35 K HA 0.154 4.474 4.320 0.000 0.000 0.274 35 K C 1.003 177.387 176.600 -0.360 0.000 0.983 35 K CA -0.049 56.089 56.287 -0.249 0.000 0.974 35 K CB 0.661 33.044 32.500 -0.195 0.000 0.913 35 K HN 0.544 nan 8.250 nan 0.000 0.493 36 R N 0.988 121.084 120.500 -0.674 0.000 2.594 36 R HA 0.144 4.484 4.340 0.000 0.000 0.272 36 R C -0.518 175.378 176.300 -0.673 0.000 1.074 36 R CA -0.196 55.431 56.100 -0.788 0.000 1.105 36 R CB 0.857 30.333 30.300 -1.373 0.000 1.008 36 R HN 0.417 nan 8.270 nan 0.000 0.472 37 V N 2.286 122.019 119.914 -0.301 0.000 2.525 37 V HA 0.319 4.439 4.120 0.000 0.000 0.299 37 V C -1.541 174.625 176.094 0.121 0.000 1.034 37 V CA -0.705 61.564 62.300 -0.051 0.000 0.863 37 V CB 1.902 33.718 31.823 -0.013 0.000 0.999 37 V HN 0.815 nan 8.190 nan 0.000 0.423 38 D N 5.521 126.079 120.400 0.263 0.000 2.392 38 D HA 0.559 5.199 4.640 0.000 0.000 0.228 38 D C -0.165 176.310 176.300 0.292 0.000 1.074 38 D CA -0.276 53.898 54.000 0.288 0.000 0.838 38 D CB 1.227 42.243 40.800 0.360 0.000 1.067 38 D HN 0.705 nan 8.370 nan 0.000 0.511 39 L N 2.925 124.263 121.223 0.192 0.000 2.454 39 L HA 0.873 5.213 4.340 0.000 0.000 0.256 39 L C 1.144 177.977 176.870 -0.061 0.000 1.136 39 L CA -0.437 54.470 54.840 0.112 0.000 0.804 39 L CB 1.369 43.500 42.059 0.120 0.000 1.181 39 L HN 0.604 nan 8.230 nan 0.000 0.469 40 G N -0.907 107.715 108.800 -0.297 0.000 2.327 40 G HA2 0.327 4.287 3.960 0.000 0.000 0.291 40 G HA3 0.327 4.287 3.960 0.000 0.000 0.291 40 G C -1.675 172.855 174.900 -0.617 0.000 1.290 40 G CA -0.194 44.643 45.100 -0.439 0.000 0.857 40 G HN 0.945 nan 8.290 nan 0.000 0.520 41 c N -0.956 117.383 118.600 -0.435 0.000 2.719 41 c HA 1.126 5.696 4.570 0.000 0.000 0.327 41 c C 0.405 174.425 174.090 -0.116 0.000 1.238 41 c CA 0.313 56.486 56.329 -0.259 0.000 1.727 41 c CB 1.015 43.455 42.510 -0.118 0.000 2.256 41 c HN 2.650 nan 8.230 nan 0.000 0.489 42 A N 0.518 123.369 122.820 0.051 0.000 2.586 42 A HA 0.836 5.156 4.320 0.000 0.000 0.290 42 A C 0.496 178.158 177.584 0.129 0.000 1.086 42 A CA 0.070 52.205 52.037 0.162 0.000 0.665 42 A CB 0.296 19.527 19.000 0.386 0.000 1.279 42 A HN 2.388 nan 8.150 nan 0.000 0.423 43 A N -0.145 122.748 122.820 0.122 0.000 1.877 43 A HA 0.370 4.690 4.320 0.000 0.000 0.216 43 A C 1.229 178.920 177.584 0.179 0.000 1.186 43 A CA 2.596 54.712 52.037 0.132 0.000 0.620 43 A CB -0.718 18.346 19.000 0.107 0.000 0.822 43 A HN 1.971 nan 8.150 nan 0.000 0.443 44 T N -4.934 109.704 114.554 0.139 0.000 2.865 44 T HA 0.425 4.775 4.350 0.000 0.000 0.294 44 T C -0.419 174.342 174.700 0.102 0.000 1.119 44 T CA -0.607 61.559 62.100 0.111 0.000 1.007 44 T CB 0.795 69.702 68.868 0.065 0.000 1.225 44 T HN 0.269 nan 8.240 nan 0.000 0.515 45 c N 3.667 122.311 118.600 0.074 0.000 2.653 45 c HA 0.452 5.022 4.570 0.000 0.000 0.421 45 c C -1.430 172.651 174.090 -0.014 0.000 1.334 45 c CA -0.802 55.556 56.329 0.048 0.000 1.885 45 c CB -0.628 41.906 42.510 0.039 0.000 2.645 45 c HN 0.738 nan 8.230 nan 0.000 0.601 46 P HA 0.236 nan 4.420 nan 0.000 0.274 46 P C -0.383 176.856 177.300 -0.101 0.000 1.256 46 P CA -0.095 62.919 63.100 -0.145 0.000 0.795 46 P CB 0.245 31.743 31.700 -0.336 0.000 1.038 47 T N -0.078 114.421 114.554 -0.093 0.000 2.900 47 T HA 0.257 4.607 4.350 0.000 0.000 0.307 47 T C 0.142 174.791 174.700 -0.086 0.000 1.065 47 T CA -0.297 61.759 62.100 -0.073 0.000 1.105 47 T CB 0.167 68.998 68.868 -0.062 0.000 0.979 47 T HN 0.219 nan 8.240 nan 0.000 0.544 48 V N 1.983 121.859 119.914 -0.064 0.000 2.357 48 V HA 0.405 4.525 4.120 0.000 0.000 0.284 48 V C 0.087 176.145 176.094 -0.059 0.000 1.018 48 V CA -1.209 61.055 62.300 -0.059 0.000 0.841 48 V CB 0.727 32.529 31.823 -0.035 0.000 0.991 48 V HN 0.689 nan 8.190 nan 0.000 0.437 49 K N 1.631 121.983 120.400 -0.079 0.000 2.258 49 K HA 0.337 4.657 4.320 0.000 0.000 0.264 49 K C 0.513 177.082 176.600 -0.051 0.000 1.007 49 K CA -0.105 56.135 56.287 -0.079 0.000 0.941 49 K CB 0.627 33.052 32.500 -0.125 0.000 0.966 49 K HN 0.714 nan 8.250 nan 0.000 0.480 50 T N 0.967 115.496 114.554 -0.040 0.000 2.779 50 T HA 0.312 4.662 4.350 0.000 0.000 0.296 50 T C 1.118 175.813 174.700 -0.007 0.000 0.938 50 T CA 1.137 63.225 62.100 -0.020 0.000 1.119 50 T CB -0.193 68.666 68.868 -0.016 0.000 0.891 50 T HN 0.755 nan 8.240 nan 0.000 0.526 51 G N 3.935 112.740 108.800 0.009 0.000 2.358 51 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 51 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 51 G C 0.425 175.359 174.900 0.057 0.000 1.073 51 G CA -0.054 45.065 45.100 0.032 0.000 0.635 51 G HN 0.878 nan 8.290 nan 0.000 0.509 52 V N 1.937 121.875 119.914 0.040 0.000 2.814 52 V HA 0.380 4.500 4.120 0.000 0.000 0.307 52 V C 0.113 176.248 176.094 0.069 0.000 1.089 52 V CA 1.117 63.459 62.300 0.071 0.000 1.212 52 V CB 1.482 33.296 31.823 -0.016 0.000 0.912 52 V HN 0.464 nan 8.190 nan 0.000 0.497 53 D N 3.627 124.091 120.400 0.108 0.000 2.502 53 D HA 0.538 5.178 4.640 0.000 0.000 0.249 53 D C -0.759 175.592 176.300 0.084 0.000 1.092 53 D CA -0.279 53.769 54.000 0.080 0.000 0.839 53 D CB 1.720 42.568 40.800 0.080 0.000 1.264 53 D HN 0.331 nan 8.370 nan 0.000 0.511 54 I N 1.842 122.446 120.570 0.058 0.000 2.910 54 I HA 0.479 4.649 4.170 0.000 0.000 0.310 54 I C -1.206 174.951 176.117 0.066 0.000 1.043 54 I CA -0.440 60.895 61.300 0.060 0.000 1.053 54 I CB 1.920 39.934 38.000 0.024 0.000 1.242 54 I HN 0.298 nan 8.210 nan 0.000 0.452 55 Q N 3.984 123.838 119.800 0.090 0.000 2.567 55 Q HA 0.382 4.722 4.340 0.000 0.000 0.233 55 Q C -1.778 174.294 176.000 0.120 0.000 0.833 55 Q CA -0.353 55.503 55.803 0.088 0.000 0.844 55 Q CB 1.345 30.129 28.738 0.076 0.000 1.423 55 Q HN 0.761 nan 8.270 nan 0.000 0.442 56 c N 1.626 120.289 118.600 0.104 0.000 2.362 56 c HA 0.920 5.490 4.570 0.000 0.000 0.363 56 c C 0.321 174.469 174.090 0.096 0.000 1.220 56 c CA -0.257 56.145 56.329 0.122 0.000 2.379 56 c CB 0.086 42.658 42.510 0.105 0.000 2.351 56 c HN 1.004 nan 8.230 nan 0.000 0.582 57 c N -0.139 118.519 118.600 0.097 0.000 3.211 57 c HA 0.721 5.291 4.570 0.000 0.000 0.350 57 c C -0.001 174.132 174.090 0.072 0.000 1.413 57 c CA -0.497 55.877 56.329 0.076 0.000 1.203 57 c CB 0.719 43.273 42.510 0.073 0.000 1.506 57 c HN 0.766 nan 8.230 nan 0.000 0.448 58 S N -1.048 114.687 115.700 0.058 0.000 2.993 58 S HA 0.239 4.709 4.470 0.000 0.000 0.257 58 S C -0.020 174.602 174.600 0.037 0.000 0.997 58 S CA 0.044 58.276 58.200 0.052 0.000 1.191 58 S CB 0.375 63.608 63.200 0.056 0.000 1.143 58 S HN 0.972 nan 8.310 nan 0.000 0.655 59 T N 3.361 117.936 114.554 0.034 0.000 2.817 59 T HA 0.240 4.590 4.350 0.000 0.000 0.293 59 T C -0.472 174.234 174.700 0.009 0.000 0.964 59 T CA -0.171 61.943 62.100 0.023 0.000 1.085 59 T CB 0.480 69.365 68.868 0.029 0.000 0.921 59 T HN 0.139 nan 8.240 nan 0.000 0.502 60 D N 4.249 124.644 120.400 -0.009 0.000 2.536 60 D HA 0.043 4.683 4.640 0.000 0.000 0.260 60 D C 0.006 176.272 176.300 -0.056 0.000 1.270 60 D CA 0.830 54.806 54.000 -0.040 0.000 0.934 60 D CB -0.233 40.540 40.800 -0.045 0.000 1.129 60 D HN 0.455 nan 8.370 nan 0.000 0.533 61 N N 1.698 120.347 118.700 -0.085 0.000 2.522 61 N HA -0.179 4.561 4.740 0.000 0.000 0.281 61 N C -0.100 175.447 175.510 0.061 0.000 1.267 61 N CA 0.707 53.704 53.050 -0.090 0.000 0.675 61 N CB -1.149 37.202 38.487 -0.228 0.000 0.890 61 N HN 0.578 nan 8.380 nan 0.000 0.542 62 c N -1.174 117.486 118.600 0.100 0.000 3.525 62 c HA 0.386 4.956 4.570 0.000 0.000 0.289 62 c C 1.066 175.239 174.090 0.140 0.000 1.496 62 c CA -0.279 56.116 56.329 0.110 0.000 1.804 62 c CB -0.382 42.171 42.510 0.072 0.000 2.708 62 c HN 0.735 nan 8.230 nan 0.000 0.642 63 N N 0.723 119.547 118.700 0.206 0.000 2.433 63 N HA 0.221 4.961 4.740 0.000 0.000 0.270 63 N C -2.487 173.135 175.510 0.187 0.000 1.354 63 N CA -0.712 52.447 53.050 0.181 0.000 0.889 63 N CB -0.374 38.211 38.487 0.162 0.000 1.285 63 N HN 0.383 nan 8.380 nan 0.000 0.503 64 P HA 0.126 nan 4.420 nan 0.000 0.280 64 P C -0.228 177.065 177.300 -0.012 0.000 1.278 64 P CA -0.400 62.660 63.100 -0.066 0.000 0.787 64 P CB 0.647 32.333 31.700 -0.024 0.000 1.163 65 F N 1.249 121.011 119.950 -0.313 0.000 2.495 65 F HA 0.221 4.748 4.527 0.000 0.000 0.365 65 F C -1.152 174.578 175.800 -0.117 0.000 1.090 65 F CA -1.633 56.252 58.000 -0.192 0.000 1.235 65 F CB -0.815 38.059 39.000 -0.210 0.000 1.119 65 F HN 0.216 nan 8.300 nan 0.000 0.562 66 P HA 0.313 nan 4.420 nan 0.000 0.279 66 P C -0.129 177.028 177.300 -0.239 0.000 1.282 66 P CA -0.300 62.656 63.100 -0.240 0.000 0.788 66 P CB 0.672 32.215 31.700 -0.262 0.000 1.139 67 T N -2.984 111.486 114.554 -0.141 0.000 2.990 67 T HA 0.446 4.796 4.350 0.000 0.000 0.249 67 T C 0.972 175.606 174.700 -0.109 0.000 1.039 67 T CA 0.792 62.836 62.100 -0.093 0.000 1.036 67 T CB 0.060 68.905 68.868 -0.038 0.000 0.994 67 T HN 0.874 nan 8.240 nan 0.000 0.489 68 R N 0.000 120.425 120.500 -0.125 0.000 0.000 68 R HA 0.000 4.340 4.340 0.000 0.000 0.000 68 R CA 0.000 56.028 56.100 -0.119 0.000 0.000 68 R CB 0.000 30.250 30.300 -0.083 0.000 0.000 68 R HN 0.000 nan 8.270 nan 0.000 0.000