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 1nap_1_D DATA FIRST_RESID 21 DATA SEQUENCE AELRcLcIKT TSGIHPKNIQ SLEVIGKGTH cNQVEVIATL KDGRKIcLDP DATA SEQUENCE DAPRIKKIVQ KKLAGD 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.581 177.584 -0.005 0.000 1.274 21 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 21 A CB 0.000 19.024 19.000 0.040 0.000 0.831 22 E N 2.182 122.371 120.200 -0.017 0.000 2.112 22 E HA 0.091 4.441 4.350 -0.001 0.000 0.190 22 E C 0.258 176.855 176.600 -0.004 0.000 0.979 22 E CA 0.848 57.244 56.400 -0.008 0.000 0.814 22 E CB 0.163 29.857 29.700 -0.011 0.000 0.762 22 E HN 0.608 nan 8.360 nan 0.000 0.460 23 L N 2.168 123.385 121.223 -0.010 0.000 2.262 23 L HA 0.338 4.677 4.340 -0.001 0.000 0.288 23 L C 0.515 177.392 176.870 0.011 0.000 1.035 23 L CA -0.485 54.354 54.840 -0.001 0.000 0.820 23 L CB 0.816 42.870 42.059 -0.007 0.000 1.204 23 L HN 0.188 nan 8.230 nan 0.000 0.424 24 R N 1.785 122.298 120.500 0.022 0.000 1.799 24 R HA 0.359 4.698 4.340 -0.001 0.000 0.119 24 R C -0.136 176.185 176.300 0.036 0.000 1.882 24 R CA -0.342 55.783 56.100 0.041 0.000 1.770 24 R CB -0.016 30.309 30.300 0.041 0.000 1.326 24 R HN 0.494 nan 8.270 nan 0.000 0.521 25 c N 2.103 120.720 118.600 0.029 0.000 2.601 25 c HA 0.243 4.812 4.570 -0.001 0.000 0.409 25 c C 2.216 176.316 174.090 0.016 0.000 1.293 25 c CA -0.364 55.978 56.329 0.022 0.000 2.101 25 c CB -0.255 42.265 42.510 0.018 0.000 2.639 25 c HN 0.490 nan 8.230 nan 0.000 0.592 26 L N 1.251 122.482 121.223 0.014 0.000 2.408 26 L HA 0.162 4.502 4.340 -0.001 0.000 0.215 26 L C 0.550 177.426 176.870 0.009 0.000 1.081 26 L CA 0.685 55.531 54.840 0.010 0.000 0.840 26 L CB -0.204 41.860 42.059 0.010 0.000 1.002 26 L HN 0.608 nan 8.230 nan 0.000 0.468 27 c N 1.179 119.785 118.600 0.009 0.000 2.492 27 c HA 0.363 4.933 4.570 -0.001 0.000 0.284 27 c C 1.625 175.719 174.090 0.007 0.000 1.082 27 c CA -0.735 55.598 56.329 0.007 0.000 1.555 27 c CB 0.041 42.555 42.510 0.007 0.000 1.798 27 c HN 0.254 nan 8.230 nan 0.000 0.413 28 I N 1.201 121.775 120.570 0.006 0.000 2.703 28 I HA 0.099 4.268 4.170 -0.001 0.000 0.259 28 I C 1.269 177.389 176.117 0.004 0.000 1.151 28 I CA 1.102 62.405 61.300 0.005 0.000 1.470 28 I CB -0.376 37.627 38.000 0.005 0.000 1.112 28 I HN 0.511 nan 8.210 nan 0.000 0.437 29 K N 1.068 121.471 120.400 0.005 0.000 2.206 29 K HA 0.367 4.687 4.320 -0.001 0.000 0.264 29 K C 0.145 176.748 176.600 0.005 0.000 0.967 29 K CA -0.143 56.147 56.287 0.004 0.000 0.844 29 K CB 1.680 34.183 32.500 0.004 0.000 1.099 29 K HN 0.175 nan 8.250 nan 0.000 0.441 30 T N -0.805 113.752 114.554 0.004 0.000 2.602 30 T HA 0.648 4.998 4.350 -0.001 0.000 0.235 30 T C -0.513 174.190 174.700 0.005 0.000 0.882 30 T CA -0.552 61.551 62.100 0.004 0.000 1.123 30 T CB 1.411 70.281 68.868 0.004 0.000 1.662 30 T HN 0.543 nan 8.240 nan 0.000 0.536 31 T N -0.968 113.589 114.554 0.004 0.000 2.907 31 T HA 0.506 4.855 4.350 -0.001 0.000 0.344 31 T C 0.095 174.797 174.700 0.003 0.000 1.675 31 T CA -0.713 61.390 62.100 0.005 0.000 1.076 31 T CB 1.303 70.176 68.868 0.007 0.000 1.483 31 T HN 0.468 nan 8.240 nan 0.000 0.487 32 S N -0.230 115.471 115.700 0.003 0.000 2.549 32 S HA 0.322 4.791 4.470 -0.001 0.000 0.225 32 S C 1.292 175.892 174.600 -0.001 0.000 1.039 32 S CA 0.175 58.375 58.200 -0.001 0.000 0.942 32 S CB 0.350 63.548 63.200 -0.003 0.000 0.881 32 S HN 1.044 nan 8.310 nan 0.000 0.503 33 G N 2.966 111.768 108.800 0.005 0.000 2.915 33 G HA2 0.481 4.440 3.960 -0.001 0.000 0.298 33 G HA3 0.481 4.440 3.960 -0.001 0.000 0.298 33 G C -0.546 174.366 174.900 0.019 0.000 0.837 33 G CA -0.132 44.974 45.100 0.010 0.000 1.752 33 G HN 0.254 nan 8.290 nan 0.000 0.526 34 I N -1.489 119.092 120.570 0.019 0.000 2.619 34 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 34 I C -0.608 175.534 176.117 0.041 0.000 1.100 34 I CA -2.738 58.585 61.300 0.038 0.000 1.043 34 I CB 1.486 39.506 38.000 0.033 0.000 1.239 34 I HN 0.355 nan 8.210 nan 0.000 0.420 35 H N 6.551 125.621 119.070 0.001 0.000 2.604 35 H HA 0.439 4.995 4.556 -0.000 0.000 0.306 35 H C -1.731 173.598 175.328 0.001 0.000 1.075 35 H CA -1.645 54.403 56.048 0.001 0.000 1.357 35 H CB 1.648 31.411 29.762 0.001 0.000 1.426 35 H HN 0.453 nan 8.280 nan 0.000 0.470 36 P HA -0.211 nan 4.420 nan 0.000 0.217 36 P C 0.576 177.980 177.300 0.173 0.000 1.148 36 P CA 1.429 64.555 63.100 0.043 0.000 0.828 36 P CB 0.278 31.944 31.700 -0.058 0.000 0.783 37 K N -0.844 119.820 120.400 0.440 0.000 2.442 37 K HA -0.019 4.300 4.320 -0.001 0.000 0.198 37 K C 1.508 178.171 176.600 0.105 0.000 1.042 37 K CA 0.581 57.005 56.287 0.227 0.000 0.958 37 K CB -0.343 32.251 32.500 0.156 0.000 0.766 37 K HN 0.103 nan 8.250 nan 0.000 0.474 38 N N 0.604 119.376 118.700 0.120 0.000 2.422 38 N HA 0.045 4.784 4.740 -0.001 0.000 0.181 38 N C 0.183 175.719 175.510 0.043 0.000 1.080 38 N CA 0.480 53.558 53.050 0.047 0.000 0.893 38 N CB 0.310 38.822 38.487 0.041 0.000 0.973 38 N HN 0.146 nan 8.380 nan 0.000 0.456 39 I N 1.217 121.819 120.570 0.053 0.000 2.396 39 I HA 0.019 4.189 4.170 -0.001 0.000 0.289 39 I C 1.622 177.755 176.117 0.026 0.000 1.056 39 I CA -0.034 61.287 61.300 0.035 0.000 1.365 39 I CB 1.459 39.479 38.000 0.033 0.000 1.407 39 I HN 0.041 nan 8.210 nan 0.000 0.509 40 Q N 5.003 124.814 119.800 0.018 0.000 2.178 40 Q HA 0.037 4.376 4.340 -0.001 0.000 0.195 40 Q C 0.245 176.252 176.000 0.012 0.000 0.960 40 Q CA 0.637 56.449 55.803 0.014 0.000 0.843 40 Q CB 0.564 29.308 28.738 0.010 0.000 0.927 40 Q HN 0.829 nan 8.270 nan 0.000 0.487 41 S N -1.100 114.606 115.700 0.011 0.000 2.607 41 S HA 0.639 5.108 4.470 -0.001 0.000 0.273 41 S C -1.087 173.518 174.600 0.009 0.000 1.148 41 S CA -1.021 57.184 58.200 0.009 0.000 0.833 41 S CB 1.472 64.676 63.200 0.007 0.000 1.130 41 S HN 0.222 nan 8.310 nan 0.000 0.470 42 L N 0.841 122.069 121.223 0.007 0.000 2.408 42 L HA 0.660 5.000 4.340 -0.001 0.000 0.268 42 L C -0.630 176.243 176.870 0.006 0.000 0.986 42 L CA -0.380 54.464 54.840 0.007 0.000 0.820 42 L CB 2.149 44.211 42.059 0.006 0.000 1.303 42 L HN 0.904 nan 8.230 nan 0.000 0.411 43 E N 2.267 122.471 120.200 0.006 0.000 2.199 43 E HA 0.505 4.854 4.350 -0.001 0.000 0.265 43 E C -1.761 174.843 176.600 0.006 0.000 0.882 43 E CA -0.622 55.782 56.400 0.006 0.000 0.759 43 E CB 2.260 31.964 29.700 0.006 0.000 1.148 43 E HN 0.289 nan 8.360 nan 0.000 0.412 44 V N 6.617 126.534 119.914 0.006 0.000 2.334 44 V HA 0.351 4.470 4.120 -0.001 0.000 0.281 44 V C -0.103 175.995 176.094 0.008 0.000 1.016 44 V CA -0.542 61.762 62.300 0.006 0.000 0.832 44 V CB 0.966 32.792 31.823 0.005 0.000 0.999 44 V HN 0.626 nan 8.190 nan 0.000 0.439 45 I N 4.379 124.955 120.570 0.009 0.000 2.331 45 I HA 0.533 4.703 4.170 -0.001 0.000 0.292 45 I C 1.150 177.274 176.117 0.011 0.000 0.998 45 I CA -0.019 61.289 61.300 0.012 0.000 1.267 45 I CB 1.326 39.335 38.000 0.015 0.000 1.386 45 I HN 0.653 nan 8.210 nan 0.000 0.476 46 G N 4.671 113.479 108.800 0.012 0.000 2.599 46 G HA2 0.238 4.198 3.960 -0.001 0.000 0.264 46 G HA3 0.238 4.198 3.960 -0.001 0.000 0.264 46 G C -0.265 174.640 174.900 0.009 0.000 1.200 46 G CA -0.690 44.416 45.100 0.008 0.000 0.896 46 G HN 0.572 nan 8.290 nan 0.000 0.536 47 K N -0.013 120.389 120.400 0.003 0.000 2.491 47 K HA 0.255 4.574 4.320 -0.001 0.000 0.279 47 K C 0.795 177.392 176.600 -0.005 0.000 1.026 47 K CA 0.626 56.911 56.287 -0.003 0.000 1.070 47 K CB 0.402 32.897 32.500 -0.010 0.000 0.887 47 K HN 0.550 nan 8.250 nan 0.000 0.481 48 G N 0.433 109.229 108.800 -0.007 0.000 3.175 48 G HA2 0.178 4.137 3.960 -0.001 0.000 0.255 48 G HA3 0.178 4.137 3.960 -0.001 0.000 0.255 48 G C 0.793 175.632 174.900 -0.103 0.000 1.352 48 G CA -0.313 44.780 45.100 -0.013 0.000 1.037 48 G HN 0.576 nan 8.290 nan 0.000 0.556 49 T N -2.915 111.479 114.554 -0.266 0.000 2.937 49 T HA -0.013 4.337 4.350 -0.001 0.000 0.260 49 T C 1.680 176.096 174.700 -0.473 0.000 1.051 49 T CA 1.293 63.130 62.100 -0.439 0.000 1.141 49 T CB -0.348 68.210 68.868 -0.516 0.000 0.879 49 T HN 0.441 nan 8.240 nan 0.000 0.459 50 H N 0.100 119.170 119.070 0.000 0.000 2.491 50 H HA 0.245 4.801 4.556 -0.000 0.000 0.290 50 H C 0.718 176.046 175.328 0.000 0.000 1.050 50 H CA 0.435 56.483 56.048 0.000 0.000 1.309 50 H CB -0.311 29.451 29.762 0.000 0.000 1.392 50 H HN 0.420 nan 8.280 nan 0.000 0.554 51 c N 1.593 120.224 118.600 0.051 0.000 2.892 51 c HA 0.232 4.801 4.570 -0.001 0.000 0.360 51 c C 0.113 174.203 174.090 0.000 0.000 1.054 51 c CA -0.898 55.449 56.329 0.031 0.000 1.326 51 c CB -1.044 41.491 42.510 0.042 0.000 1.806 51 c HN 0.427 nan 8.230 nan 0.000 0.490 52 N N 3.823 122.515 118.700 -0.013 0.000 3.259 52 N HA 0.339 5.078 4.740 -0.001 0.000 0.308 52 N C -0.424 175.079 175.510 -0.010 0.000 1.334 52 N CA 0.149 53.187 53.050 -0.021 0.000 1.202 52 N CB 0.078 38.547 38.487 -0.030 0.000 1.485 52 N HN 0.797 nan 8.380 nan 0.000 0.549 53 Q N -0.819 118.979 119.800 -0.004 0.000 2.702 53 Q HA 0.223 4.563 4.340 -0.001 0.000 0.289 53 Q C -1.129 174.872 176.000 0.003 0.000 0.923 53 Q CA -0.987 54.816 55.803 -0.001 0.000 0.787 53 Q CB 1.410 30.148 28.738 0.001 0.000 1.476 53 Q HN 0.043 nan 8.270 nan 0.000 0.402 54 V N -1.699 118.217 119.914 0.002 0.000 2.498 54 V HA 0.580 4.699 4.120 -0.001 0.000 0.279 54 V C -0.515 175.583 176.094 0.005 0.000 1.048 54 V CA -0.124 62.178 62.300 0.004 0.000 0.967 54 V CB 1.075 32.899 31.823 0.002 0.000 0.988 54 V HN 0.678 nan 8.190 nan 0.000 0.473 55 E N 3.534 123.738 120.200 0.007 0.000 2.238 55 E HA 0.712 5.062 4.350 -0.001 0.000 0.267 55 E C -1.489 175.115 176.600 0.007 0.000 0.887 55 E CA -0.886 55.519 56.400 0.008 0.000 0.769 55 E CB 2.756 32.462 29.700 0.010 0.000 1.187 55 E HN 0.621 nan 8.360 nan 0.000 0.416 56 V N 3.581 123.498 119.914 0.006 0.000 2.525 56 V HA 0.422 4.542 4.120 -0.001 0.000 0.299 56 V C -0.582 175.516 176.094 0.006 0.000 1.034 56 V CA -0.604 61.700 62.300 0.006 0.000 0.863 56 V CB 1.348 33.174 31.823 0.004 0.000 0.999 56 V HN 0.555 nan 8.190 nan 0.000 0.423 57 I N 4.047 124.621 120.570 0.007 0.000 2.418 57 I HA 0.734 4.903 4.170 -0.001 0.000 0.287 57 I C 0.318 176.440 176.117 0.008 0.000 1.008 57 I CA -0.393 60.912 61.300 0.007 0.000 1.104 57 I CB 1.954 39.958 38.000 0.007 0.000 1.264 57 I HN 0.677 nan 8.210 nan 0.000 0.438 58 A N 4.276 127.101 122.820 0.009 0.000 2.301 58 A HA 0.753 5.073 4.320 -0.001 0.000 0.312 58 A C -0.124 177.467 177.584 0.010 0.000 1.182 58 A CA -0.376 51.667 52.037 0.010 0.000 0.826 58 A CB 0.501 19.509 19.000 0.013 0.000 1.134 58 A HN 0.617 nan 8.150 nan 0.000 0.501 59 T N 3.640 118.200 114.554 0.010 0.000 2.767 59 T HA 0.461 4.811 4.350 -0.001 0.000 0.288 59 T C -0.053 174.654 174.700 0.011 0.000 0.963 59 T CA -0.262 61.844 62.100 0.009 0.000 1.019 59 T CB 0.411 69.284 68.868 0.007 0.000 0.923 59 T HN 0.363 nan 8.240 nan 0.000 0.468 60 L N 3.242 124.471 121.223 0.011 0.000 2.454 60 L HA 0.417 4.757 4.340 -0.001 0.000 0.256 60 L C 1.813 178.688 176.870 0.009 0.000 1.136 60 L CA -0.272 54.575 54.840 0.013 0.000 0.804 60 L CB 0.500 42.566 42.059 0.012 0.000 1.181 60 L HN 0.476 nan 8.230 nan 0.000 0.469 61 K N 0.789 121.193 120.400 0.008 0.000 2.152 61 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 61 K C 0.764 177.365 176.600 0.001 0.000 1.048 61 K CA 1.249 57.538 56.287 0.004 0.000 0.933 61 K CB -0.304 32.196 32.500 0.000 0.000 0.721 61 K HN 0.735 nan 8.250 nan 0.000 0.447 62 D N -0.982 119.418 120.400 0.001 0.000 2.325 62 D HA 0.089 4.728 4.640 -0.001 0.000 0.234 62 D C 1.099 177.399 176.300 0.001 0.000 1.122 62 D CA 0.610 54.609 54.000 -0.000 0.000 0.850 62 D CB 0.114 40.913 40.800 -0.002 0.000 0.921 62 D HN 0.249 nan 8.370 nan 0.000 0.513 63 G N 0.281 109.083 108.800 0.003 0.000 2.284 63 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.247 63 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.247 63 G C 0.533 175.435 174.900 0.004 0.000 1.012 63 G CA -0.044 45.057 45.100 0.003 0.000 0.618 63 G HN 0.471 nan 8.290 nan 0.000 0.521 64 R N 0.802 121.305 120.500 0.004 0.000 2.734 64 R HA 0.456 4.795 4.340 -0.001 0.000 0.266 64 R C 0.135 176.439 176.300 0.006 0.000 1.044 64 R CA 0.523 56.626 56.100 0.005 0.000 1.128 64 R CB 0.295 30.598 30.300 0.005 0.000 1.010 64 R HN 0.290 nan 8.270 nan 0.000 0.461 65 K N 2.494 122.898 120.400 0.006 0.000 2.324 65 K HA 0.467 4.787 4.320 -0.001 0.000 0.253 65 K C -0.683 175.921 176.600 0.008 0.000 0.932 65 K CA -0.689 55.602 56.287 0.007 0.000 0.799 65 K CB 1.940 34.444 32.500 0.006 0.000 1.154 65 K HN 0.505 nan 8.250 nan 0.000 0.425 66 I N -1.461 119.114 120.570 0.009 0.000 2.686 66 I HA 0.405 4.575 4.170 -0.001 0.000 0.295 66 I C -0.893 175.229 176.117 0.008 0.000 1.114 66 I CA -0.749 60.556 61.300 0.009 0.000 1.038 66 I CB 1.739 39.745 38.000 0.010 0.000 1.238 66 I HN 0.540 nan 8.210 nan 0.000 0.420 67 c N 6.580 125.184 118.600 0.007 0.000 2.576 67 c HA 0.517 5.086 4.570 -0.001 0.000 0.401 67 c C 0.377 174.470 174.090 0.006 0.000 1.314 67 c CA -0.269 56.064 56.329 0.007 0.000 1.855 67 c CB -0.819 41.694 42.510 0.006 0.000 2.537 67 c HN 0.557 nan 8.230 nan 0.000 0.578 68 L N 2.901 124.127 121.223 0.006 0.000 2.330 68 L HA 0.392 4.732 4.340 -0.001 0.000 0.271 68 L C 0.071 176.943 176.870 0.003 0.000 1.013 68 L CA -0.439 54.404 54.840 0.004 0.000 0.816 68 L CB 1.068 43.129 42.059 0.004 0.000 1.287 68 L HN 0.532 nan 8.230 nan 0.000 0.435 69 D N 3.680 124.081 120.400 0.002 0.000 2.344 69 D HA 0.101 4.741 4.640 -0.001 0.000 0.253 69 D C -1.545 174.755 176.300 -0.000 0.000 1.255 69 D CA -1.924 52.077 54.000 0.001 0.000 0.894 69 D CB 1.247 42.047 40.800 0.000 0.000 1.067 69 D HN 0.190 nan 8.370 nan 0.000 0.492 70 P HA -0.081 nan 4.420 nan 0.000 0.225 70 P C 0.301 177.600 177.300 -0.002 0.000 1.148 70 P CA 0.766 63.865 63.100 -0.000 0.000 0.779 70 P CB 0.568 32.269 31.700 0.001 0.000 0.780 71 D N -0.340 120.059 120.400 -0.002 0.000 2.327 71 D HA 0.095 4.735 4.640 -0.001 0.000 0.205 71 D C 0.947 177.245 176.300 -0.003 0.000 0.989 71 D CA 0.170 54.168 54.000 -0.002 0.000 0.873 71 D CB -0.027 40.772 40.800 -0.002 0.000 0.955 71 D HN 0.075 nan 8.370 nan 0.000 0.515 72 A N 2.122 124.940 122.820 -0.003 0.000 2.492 72 A HA 0.208 4.528 4.320 -0.001 0.000 0.254 72 A C -1.436 176.144 177.584 -0.006 0.000 1.091 72 A CA -0.812 51.222 52.037 -0.005 0.000 0.768 72 A CB 0.531 19.528 19.000 -0.005 0.000 1.028 72 A HN -0.102 nan 8.150 nan 0.000 0.498 73 P HA -0.220 nan 4.420 nan 0.000 0.216 73 P C 1.762 179.055 177.300 -0.011 0.000 1.154 73 P CA 1.511 64.606 63.100 -0.009 0.000 0.865 73 P CB 0.093 31.788 31.700 -0.008 0.000 0.789 74 R N -0.379 120.113 120.500 -0.013 0.000 2.091 74 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 74 R C 1.972 178.260 176.300 -0.019 0.000 1.136 74 R CA 1.513 57.602 56.100 -0.019 0.000 0.959 74 R CB -0.613 29.675 30.300 -0.020 0.000 0.856 74 R HN 0.088 nan 8.270 nan 0.000 0.437 75 I N 1.237 121.798 120.570 -0.013 0.000 2.315 75 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 75 I C 1.945 178.056 176.117 -0.010 0.000 1.117 75 I CA 1.408 62.701 61.300 -0.011 0.000 1.404 75 I CB -0.863 37.133 38.000 -0.006 0.000 1.071 75 I HN 0.190 nan 8.210 nan 0.000 0.419 76 K N 0.926 121.321 120.400 -0.009 0.000 2.057 76 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 76 K C 2.097 178.691 176.600 -0.010 0.000 1.049 76 K CA 1.173 57.456 56.287 -0.008 0.000 0.931 76 K CB -0.086 32.410 32.500 -0.007 0.000 0.714 76 K HN 0.287 nan 8.250 nan 0.000 0.440 77 K N 0.966 121.358 120.400 -0.013 0.000 1.991 77 K HA -0.139 4.181 4.320 -0.001 0.000 0.212 77 K C 2.161 178.750 176.600 -0.018 0.000 1.049 77 K CA 1.571 57.849 56.287 -0.016 0.000 0.932 77 K CB -0.313 32.175 32.500 -0.021 0.000 0.717 77 K HN 0.065 nan 8.250 nan 0.000 0.441 78 I N 0.932 121.489 120.570 -0.021 0.000 2.194 78 I HA -0.319 3.851 4.170 -0.001 0.000 0.246 78 I C 2.275 178.385 176.117 -0.012 0.000 1.093 78 I CA 1.157 62.444 61.300 -0.021 0.000 1.355 78 I CB -0.292 37.694 38.000 -0.024 0.000 1.046 78 I HN -0.015 nan 8.210 nan 0.000 0.413 79 V N -0.076 119.833 119.914 -0.008 0.000 2.295 79 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 79 V C 2.446 178.538 176.094 -0.004 0.000 1.049 79 V CA 1.665 63.963 62.300 -0.004 0.000 1.024 79 V CB -0.613 31.209 31.823 -0.003 0.000 0.648 79 V HN 0.404 nan 8.190 nan 0.000 0.447 80 Q N -0.099 119.698 119.800 -0.006 0.000 2.167 80 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 80 Q C 2.215 178.212 176.000 -0.005 0.000 0.970 80 Q CA 1.481 57.281 55.803 -0.005 0.000 0.855 80 Q CB -0.356 28.379 28.738 -0.006 0.000 0.911 80 Q HN 0.589 nan 8.270 nan 0.000 0.438 81 K N -0.221 120.174 120.400 -0.007 0.000 2.062 81 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 81 K C 1.908 178.507 176.600 -0.003 0.000 1.051 81 K CA 0.697 56.980 56.287 -0.007 0.000 0.941 81 K CB 0.129 32.622 32.500 -0.012 0.000 0.719 81 K HN -0.069 nan 8.250 nan 0.000 0.440 82 K N 0.987 121.386 120.400 -0.002 0.000 2.032 82 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 82 K C 2.083 178.684 176.600 0.002 0.000 1.048 82 K CA 0.987 57.276 56.287 0.002 0.000 0.927 82 K CB -0.551 31.951 32.500 0.003 0.000 0.712 82 K HN 0.066 nan 8.250 nan 0.000 0.441 83 L N 0.974 122.197 121.223 0.001 0.000 2.079 83 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 83 L C 1.954 178.825 176.870 0.001 0.000 1.081 83 L CA 2.009 56.850 54.840 0.001 0.000 0.752 83 L CB -0.703 41.357 42.059 0.000 0.000 0.896 83 L HN 0.166 nan 8.230 nan 0.000 0.433 84 A N -1.461 121.360 122.820 0.001 0.000 2.218 84 A HA 0.384 4.704 4.320 -0.001 0.000 0.209 84 A C 1.616 179.201 177.584 0.002 0.000 1.168 84 A CA 0.576 52.613 52.037 0.001 0.000 0.804 84 A CB -0.813 18.187 19.000 -0.001 0.000 0.834 84 A HN 0.759 nan 8.150 nan 0.000 0.482 85 G N 0.465 109.267 108.800 0.003 0.000 2.249 85 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.273 85 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.273 85 G C 0.019 174.922 174.900 0.004 0.000 1.036 85 G CA 0.551 45.653 45.100 0.004 0.000 0.824 85 G HN 0.708 nan 8.290 nan 0.000 0.504 86 D N 0.000 120.402 120.400 0.003 0.000 6.856 86 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 86 D CA 0.000 54.001 54.000 0.002 0.000 0.868 86 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683