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 3obh_1_A DATA FIRST_RESID 12 DATA SEQUENCE FTFEIEEHLL TLSENEKGWT KEINRVSFNG APAKFDIRAW SPDHTKXGKG DATA SEQUENCE ITLSNEEFQT XVDAFK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.954 175.800 0.257 0.000 0.967 12 F CA 0.000 58.113 58.000 0.189 0.000 1.383 12 F CB 0.000 39.126 39.000 0.210 0.000 1.145 13 T N 0.045 114.878 114.554 0.466 0.000 2.930 13 T HA 0.929 5.281 4.350 0.004 0.000 0.290 13 T C -1.091 173.937 174.700 0.546 0.000 1.052 13 T CA -0.677 61.605 62.100 0.304 0.000 1.017 13 T CB 2.369 71.302 68.868 0.107 0.000 1.137 13 T HN 1.638 nan 8.240 nan 0.000 0.511 14 F N -1.647 118.394 119.950 0.151 0.000 2.725 14 F HA 0.836 5.365 4.527 0.003 0.000 0.309 14 F C -1.437 174.328 175.800 -0.057 0.000 1.132 14 F CA -1.066 56.932 58.000 -0.003 0.000 0.957 14 F CB 1.491 40.508 39.000 0.028 0.000 1.286 14 F HN 0.807 nan 8.300 nan 0.000 0.440 15 E N 2.486 122.677 120.200 -0.015 0.000 2.304 15 E HA 0.541 4.894 4.350 0.004 0.000 0.277 15 E C -1.800 174.751 176.600 -0.081 0.000 0.898 15 E CA -0.544 55.804 56.400 -0.087 0.000 0.764 15 E CB 1.826 31.456 29.700 -0.117 0.000 1.216 15 E HN 0.765 nan 8.360 nan 0.000 0.419 16 I N 5.336 125.836 120.570 -0.115 0.000 2.347 16 I HA 0.102 4.274 4.170 0.004 0.000 0.294 16 I C 1.026 177.033 176.117 -0.183 0.000 1.090 16 I CA -0.054 61.127 61.300 -0.199 0.000 1.314 16 I CB 0.787 38.561 38.000 -0.377 0.000 1.423 16 I HN 0.587 nan 8.210 nan 0.000 0.503 17 E N 4.810 124.915 120.200 -0.158 0.000 2.250 17 E HA 0.040 4.393 4.350 0.004 0.000 0.192 17 E C 0.326 176.843 176.600 -0.139 0.000 0.986 17 E CA 0.583 56.899 56.400 -0.140 0.000 0.849 17 E CB 0.541 30.164 29.700 -0.128 0.000 0.797 17 E HN 0.652 nan 8.360 nan 0.000 0.482 18 E N -0.037 120.072 120.200 -0.152 0.000 2.335 18 E HA 0.149 4.501 4.350 0.004 0.000 0.280 18 E C -1.633 174.902 176.600 -0.108 0.000 0.918 18 E CA -0.505 55.816 56.400 -0.131 0.000 0.765 18 E CB 1.430 31.041 29.700 -0.148 0.000 1.218 18 E HN -0.052 nan 8.360 nan 0.000 0.425 19 H N 4.977 123.941 119.070 -0.178 0.000 2.594 19 H HA 0.309 4.866 4.556 0.002 0.000 0.304 19 H C 0.055 175.327 175.328 -0.093 0.000 1.068 19 H CA -0.152 55.798 56.048 -0.163 0.000 1.308 19 H CB 0.662 30.306 29.762 -0.197 0.000 1.409 19 H HN 0.519 nan 8.280 nan 0.000 0.460 20 L N 3.785 124.723 121.223 -0.476 0.000 2.269 20 L HA 0.243 4.586 4.340 0.004 0.000 0.200 20 L C -0.378 176.241 176.870 -0.418 0.000 1.069 20 L CA 0.150 54.791 54.840 -0.332 0.000 0.804 20 L CB 0.261 42.241 42.059 -0.131 0.000 0.987 20 L HN 0.404 nan 8.230 nan 0.000 0.468 21 L N -1.056 119.867 121.223 -0.500 0.000 2.545 21 L HA 0.432 4.775 4.340 0.004 0.000 0.258 21 L C -1.091 175.749 176.870 -0.049 0.000 0.942 21 L CA 0.030 54.737 54.840 -0.221 0.000 0.855 21 L CB 2.353 44.393 42.059 -0.031 0.000 1.374 21 L HN -0.227 nan 8.230 nan 0.000 0.411 22 T N 4.986 119.606 114.554 0.111 0.000 2.771 22 T HA 0.469 4.821 4.350 0.004 0.000 0.281 22 T C 1.105 175.886 174.700 0.136 0.000 0.982 22 T CA -0.290 61.936 62.100 0.209 0.000 0.978 22 T CB 1.058 70.073 68.868 0.245 0.000 0.930 22 T HN 0.565 nan 8.240 nan 0.000 0.447 23 L N 2.144 123.450 121.223 0.139 0.000 2.298 23 L HA 0.247 4.589 4.340 0.004 0.000 0.209 23 L C 1.109 178.034 176.870 0.091 0.000 1.084 23 L CA 0.107 55.008 54.840 0.102 0.000 0.816 23 L CB 0.134 42.254 42.059 0.102 0.000 0.967 23 L HN 0.770 nan 8.230 nan 0.000 0.460 24 S N -1.619 114.147 115.700 0.110 0.000 2.645 24 S HA 0.408 4.880 4.470 0.004 0.000 0.268 24 S C -1.188 173.481 174.600 0.114 0.000 1.110 24 S CA -0.995 57.262 58.200 0.095 0.000 0.823 24 S CB 2.361 65.608 63.200 0.078 0.000 1.091 24 S HN 0.118 nan 8.310 nan 0.000 0.466 25 E N 0.372 120.632 120.200 0.100 0.000 2.383 25 E HA 0.575 4.927 4.350 0.004 0.000 0.275 25 E C -1.228 175.430 176.600 0.098 0.000 0.918 25 E CA -0.733 55.734 56.400 0.112 0.000 0.764 25 E CB 1.457 31.215 29.700 0.097 0.000 1.252 25 E HN 0.766 nan 8.360 nan 0.000 0.449 26 N N 1.172 119.942 118.700 0.118 0.000 2.563 26 N HA 0.093 4.835 4.740 0.004 0.000 0.288 26 N C 0.510 176.068 175.510 0.079 0.000 1.246 26 N CA -0.451 52.649 53.050 0.084 0.000 0.946 26 N CB 0.730 39.253 38.487 0.060 0.000 1.213 26 N HN 0.680 nan 8.380 nan 0.000 0.578 27 E N -0.755 119.475 120.200 0.049 0.000 2.265 27 E HA -0.126 4.226 4.350 0.004 0.000 0.196 27 E C 0.444 177.080 176.600 0.060 0.000 0.996 27 E CA 1.034 57.460 56.400 0.043 0.000 0.832 27 E CB 0.103 29.816 29.700 0.021 0.000 0.756 27 E HN 0.422 nan 8.360 nan 0.000 0.491 28 K N -1.126 119.320 120.400 0.076 0.000 2.444 28 K HA 0.114 4.436 4.320 0.004 0.000 0.193 28 K C 0.921 177.661 176.600 0.234 0.000 1.024 28 K CA 0.711 57.072 56.287 0.123 0.000 1.077 28 K CB 0.580 33.112 32.500 0.053 0.000 0.833 28 K HN 0.276 nan 8.250 nan 0.000 0.517 29 G N -0.550 108.368 108.800 0.196 0.000 2.176 29 G HA2 -0.233 3.729 3.960 0.004 0.000 0.253 29 G HA3 -0.233 3.729 3.960 0.004 0.000 0.253 29 G C -0.317 174.706 174.900 0.205 0.000 0.979 29 G CA -0.120 45.080 45.100 0.167 0.000 0.641 29 G HN 0.149 nan 8.290 nan 0.000 0.530 30 W N 1.773 123.078 121.300 0.007 0.000 2.170 30 W HA 0.545 5.207 4.660 0.004 0.000 0.336 30 W C 1.125 177.665 176.519 0.036 0.000 1.283 30 W CA 0.855 58.207 57.345 0.012 0.000 1.224 30 W CB 0.752 30.216 29.460 0.007 0.000 1.132 30 W HN 0.474 nan 8.180 nan 0.000 0.571 31 T N 0.032 114.725 114.554 0.231 0.000 2.887 31 T HA 0.494 4.846 4.350 0.004 0.000 0.288 31 T C -0.932 173.940 174.700 0.285 0.000 1.021 31 T CA -1.269 60.960 62.100 0.215 0.000 1.000 31 T CB 1.852 70.816 68.868 0.160 0.000 1.034 31 T HN 0.352 nan 8.240 nan 0.000 0.467 32 K N 1.773 122.321 120.400 0.246 0.000 2.253 32 K HA 0.417 4.740 4.320 0.004 0.000 0.277 32 K C -0.608 176.163 176.600 0.284 0.000 1.053 32 K CA -0.391 56.047 56.287 0.252 0.000 0.892 32 K CB 0.657 33.259 32.500 0.171 0.000 1.102 32 K HN 0.728 nan 8.250 nan 0.000 0.469 33 E N 3.560 123.990 120.200 0.383 0.000 2.343 33 E HA 0.362 4.714 4.350 0.004 0.000 0.270 33 E C -0.816 175.976 176.600 0.319 0.000 0.895 33 E CA -0.860 55.756 56.400 0.360 0.000 0.767 33 E CB 2.231 32.190 29.700 0.431 0.000 1.248 33 E HN 0.439 nan 8.360 nan 0.000 0.440 34 I N 2.479 123.178 120.570 0.216 0.000 2.307 34 I HA 0.288 4.460 4.170 0.004 0.000 0.289 34 I C -0.482 175.693 176.117 0.097 0.000 1.021 34 I CA -0.189 61.229 61.300 0.197 0.000 1.224 34 I CB 0.624 38.746 38.000 0.203 0.000 1.376 34 I HN 0.437 nan 8.210 nan 0.000 0.470 35 N N 5.344 124.113 118.700 0.115 0.000 2.469 35 N HA 0.527 5.269 4.740 0.004 0.000 0.286 35 N C -0.912 174.538 175.510 -0.101 0.000 1.275 35 N CA -1.107 51.938 53.050 -0.008 0.000 0.790 35 N CB 1.496 39.977 38.487 -0.008 0.000 1.446 35 N HN 0.343 nan 8.380 nan 0.000 0.501 36 R N 1.087 121.460 120.500 -0.212 0.000 2.207 36 R HA 0.433 4.776 4.340 0.004 0.000 0.334 36 R C -1.235 174.962 176.300 -0.172 0.000 1.013 36 R CA -0.463 55.461 56.100 -0.293 0.000 0.858 36 R CB 0.806 30.875 30.300 -0.386 0.000 1.094 36 R HN 0.285 nan 8.270 nan 0.000 0.457 37 V N 1.732 121.575 119.914 -0.117 0.000 2.487 37 V HA 0.238 4.360 4.120 0.004 0.000 0.298 37 V C 0.269 176.252 176.094 -0.184 0.000 1.028 37 V CA -0.742 61.469 62.300 -0.147 0.000 0.860 37 V CB 1.976 33.721 31.823 -0.130 0.000 0.991 37 V HN 0.749 nan 8.190 nan 0.000 0.427 38 S N 4.739 120.322 115.700 -0.195 0.000 2.499 38 S HA 0.717 5.190 4.470 0.004 0.000 0.279 38 S C -1.066 173.420 174.600 -0.191 0.000 1.219 38 S CA -0.240 57.894 58.200 -0.109 0.000 1.062 38 S CB 0.201 63.369 63.200 -0.053 0.000 0.978 38 S HN 0.371 nan 8.310 nan 0.000 0.489 39 F N 3.699 123.730 119.950 0.135 0.000 2.482 39 F HA 0.478 5.008 4.527 0.004 0.000 0.331 39 F C 0.941 176.824 175.800 0.139 0.000 1.115 39 F CA -0.839 57.266 58.000 0.174 0.000 0.955 39 F CB 1.246 40.312 39.000 0.109 0.000 1.136 39 F HN 0.648 nan 8.300 nan 0.000 0.452 40 N N 2.345 121.262 118.700 0.361 0.000 2.716 40 N HA -0.216 4.526 4.740 0.004 0.000 0.250 40 N C 1.066 176.667 175.510 0.151 0.000 1.033 40 N CA 1.281 54.474 53.050 0.237 0.000 0.727 40 N CB -1.075 37.543 38.487 0.219 0.000 0.950 40 N HN 1.154 nan 8.380 nan 0.000 0.541 41 G N -2.420 106.451 108.800 0.119 0.000 2.162 41 G HA2 -0.179 3.783 3.960 0.004 0.000 0.260 41 G HA3 -0.179 3.783 3.960 0.004 0.000 0.260 41 G C 0.338 175.277 174.900 0.064 0.000 0.976 41 G CA 1.027 46.169 45.100 0.069 0.000 0.655 41 G HN 1.092 nan 8.290 nan 0.000 0.533 42 A N 0.177 123.052 122.820 0.091 0.000 2.287 42 A HA 0.787 5.109 4.320 0.004 0.000 0.273 42 A C -1.500 176.116 177.584 0.054 0.000 1.091 42 A CA -0.993 51.091 52.037 0.079 0.000 0.817 42 A CB 0.307 19.375 19.000 0.112 0.000 1.069 42 A HN 0.176 nan 8.150 nan 0.000 0.492 43 P HA 0.230 nan 4.420 nan 0.000 0.265 43 P C -0.037 177.270 177.300 0.011 0.000 1.187 43 P CA 0.502 63.611 63.100 0.015 0.000 0.766 43 P CB 0.314 32.025 31.700 0.019 0.000 0.820 44 A N 3.892 126.691 122.820 -0.035 0.000 2.555 44 A HA 0.126 4.448 4.320 0.004 0.000 0.233 44 A C 0.328 177.870 177.584 -0.070 0.000 1.060 44 A CA 0.630 52.624 52.037 -0.071 0.000 0.759 44 A CB -0.214 18.701 19.000 -0.142 0.000 0.995 44 A HN 0.514 nan 8.150 nan 0.000 0.506 45 K N 0.268 120.638 120.400 -0.049 0.000 2.482 45 K HA 0.473 4.795 4.320 0.004 0.000 0.257 45 K C -1.287 175.267 176.600 -0.077 0.000 0.969 45 K CA -0.634 55.643 56.287 -0.016 0.000 0.842 45 K CB 1.566 34.147 32.500 0.134 0.000 1.359 45 K HN 0.532 nan 8.250 nan 0.000 0.441 46 F N 1.327 121.263 119.950 -0.024 0.000 2.602 46 F HA 0.011 4.539 4.527 0.002 0.000 0.367 46 F C 0.551 176.405 175.800 0.090 0.000 1.126 46 F CA 0.698 58.654 58.000 -0.074 0.000 1.321 46 F CB 0.372 39.202 39.000 -0.284 0.000 1.094 46 F HN 0.471 nan 8.300 nan 0.000 0.594 47 D N 3.206 123.771 120.400 0.275 0.000 2.890 47 D HA 0.461 5.104 4.640 0.004 0.000 0.233 47 D C -1.287 175.200 176.300 0.311 0.000 1.306 47 D CA -0.322 53.856 54.000 0.298 0.000 0.929 47 D CB 0.988 41.983 40.800 0.325 0.000 1.512 47 D HN 0.306 nan 8.370 nan 0.000 0.568 48 I N 4.825 125.561 120.570 0.276 0.000 2.389 48 I HA 0.593 4.765 4.170 0.004 0.000 0.288 48 I C 0.070 176.302 176.117 0.193 0.000 0.999 48 I CA -0.648 60.803 61.300 0.252 0.000 1.129 48 I CB 1.164 39.290 38.000 0.210 0.000 1.288 48 I HN 0.380 nan 8.210 nan 0.000 0.444 49 R N 4.667 125.295 120.500 0.213 0.000 2.752 49 R HA 0.762 5.104 4.340 0.004 0.000 0.277 49 R C -1.997 174.324 176.300 0.034 0.000 1.024 49 R CA -0.914 55.217 56.100 0.051 0.000 0.866 49 R CB 1.369 31.602 30.300 -0.111 0.000 1.278 49 R HN 0.483 nan 8.270 nan 0.000 0.473 50 A N 0.724 123.506 122.820 -0.063 0.000 2.301 50 A HA 0.624 4.946 4.320 0.004 0.000 0.298 50 A C -1.527 175.968 177.584 -0.149 0.000 1.185 50 A CA -0.515 51.576 52.037 0.090 0.000 0.830 50 A CB 0.061 19.208 19.000 0.245 0.000 1.112 50 A HN 0.491 nan 8.150 nan 0.000 0.508 51 W N 1.511 122.828 121.300 0.029 0.000 2.666 51 W HA 0.509 5.172 4.660 0.006 0.000 0.334 51 W C 0.835 176.762 176.519 -0.987 0.000 1.051 51 W CA -0.142 56.977 57.345 -0.376 0.000 1.224 51 W CB 1.762 31.040 29.460 -0.303 0.000 1.405 51 W HN 0.893 nan 8.180 nan 0.000 0.513 52 S N 1.895 116.773 115.700 -1.370 0.000 2.606 52 S HA 0.174 4.646 4.470 0.004 0.000 0.257 52 S C -1.776 172.301 174.600 -0.872 0.000 1.327 52 S CA -0.580 56.526 58.200 -1.823 0.000 0.984 52 S CB 0.746 63.259 63.200 -1.145 0.000 0.941 52 S HN 0.298 nan 8.310 nan 0.000 0.576 53 P HA -0.066 nan 4.420 nan 0.000 0.217 53 P C 0.572 177.715 177.300 -0.262 0.000 1.150 53 P CA 1.502 64.416 63.100 -0.310 0.000 0.832 53 P CB -0.213 31.410 31.700 -0.128 0.000 0.787 54 D N -3.621 116.661 120.400 -0.197 0.000 2.340 54 D HA -0.031 4.611 4.640 0.004 0.000 0.217 54 D C -0.065 176.257 176.300 0.037 0.000 1.081 54 D CA -0.305 53.665 54.000 -0.049 0.000 0.842 54 D CB -1.296 39.489 40.800 -0.025 0.000 0.934 54 D HN 0.198 nan 8.370 nan 0.000 0.511 55 H N -1.459 117.576 119.070 -0.058 0.000 2.958 55 H HA -0.177 4.381 4.556 0.004 0.000 0.274 55 H C 0.888 176.352 175.328 0.227 0.000 1.184 55 H CA 1.346 57.432 56.048 0.063 0.000 1.143 55 H CB -2.208 27.441 29.762 -0.189 0.000 1.297 55 H HN 0.447 nan 8.280 nan 0.000 0.356 56 T N -3.563 111.112 114.554 0.201 0.000 3.069 56 T HA 0.297 4.649 4.350 0.004 0.000 0.252 56 T C 0.750 175.602 174.700 0.253 0.000 1.053 56 T CA 0.469 62.713 62.100 0.240 0.000 0.964 56 T CB 0.720 69.656 68.868 0.114 0.000 1.005 56 T HN 0.246 nan 8.240 nan 0.000 0.532 60 K N -0.138 120.224 120.400 -0.062 0.000 2.270 60 K HA 0.582 4.904 4.320 0.004 0.000 0.276 60 K C 0.300 176.862 176.600 -0.063 0.000 1.023 60 K CA 0.587 56.832 56.287 -0.069 0.000 0.955 60 K CB 1.293 33.762 32.500 -0.052 0.000 0.975 60 K HN 1.022 nan 8.250 nan 0.000 0.471 61 G N 1.247 110.010 108.800 -0.062 0.000 2.495 61 G HA2 0.534 4.496 3.960 0.004 0.000 0.294 61 G HA3 0.534 4.496 3.960 0.004 0.000 0.294 61 G C -1.594 173.298 174.900 -0.013 0.000 1.397 61 G CA -0.969 44.119 45.100 -0.020 0.000 0.790 61 G HN 0.533 nan 8.290 nan 0.000 0.486 62 I N -1.959 118.634 120.570 0.039 0.000 2.934 62 I HA 0.797 4.969 4.170 0.004 0.000 0.306 62 I C -0.337 175.846 176.117 0.110 0.000 1.110 62 I CA -0.993 60.332 61.300 0.042 0.000 1.019 62 I CB 2.372 40.401 38.000 0.048 0.000 1.227 62 I HN 0.357 nan 8.210 nan 0.000 0.434 63 T N 4.417 119.027 114.554 0.094 0.000 2.823 63 T HA 0.748 5.101 4.350 0.004 0.000 0.279 63 T C -0.487 174.309 174.700 0.160 0.000 0.998 63 T CA -0.489 61.709 62.100 0.163 0.000 0.994 63 T CB 1.236 70.186 68.868 0.138 0.000 0.960 63 T HN 0.383 nan 8.240 nan 0.000 0.448 64 L N 2.388 123.753 121.223 0.236 0.000 2.365 64 L HA 0.565 4.907 4.340 0.004 0.000 0.273 64 L C 0.765 177.795 176.870 0.268 0.000 1.000 64 L CA -1.070 53.915 54.840 0.242 0.000 0.819 64 L CB 2.084 44.336 42.059 0.322 0.000 1.284 64 L HN 0.738 nan 8.230 nan 0.000 0.418 65 S N 0.516 116.337 115.700 0.202 0.000 2.608 65 S HA 0.141 4.613 4.470 0.004 0.000 0.261 65 S C 0.724 175.483 174.600 0.264 0.000 1.314 65 S CA -0.314 58.003 58.200 0.195 0.000 0.992 65 S CB 0.614 63.892 63.200 0.130 0.000 0.935 65 S HN 0.720 nan 8.310 nan 0.000 0.564 66 N N 0.739 119.593 118.700 0.256 0.000 2.094 66 N HA -0.151 4.591 4.740 0.004 0.000 0.191 66 N C 1.719 177.343 175.510 0.191 0.000 1.023 66 N CA 1.286 54.508 53.050 0.286 0.000 0.857 66 N CB -0.137 38.479 38.487 0.216 0.000 1.013 66 N HN 0.656 nan 8.380 nan 0.000 0.426 67 E N 1.092 121.374 120.200 0.137 0.000 2.152 67 E HA -0.131 4.221 4.350 0.004 0.000 0.192 67 E C 1.462 178.111 176.600 0.082 0.000 0.983 67 E CA 0.835 57.291 56.400 0.093 0.000 0.818 67 E CB 0.160 29.902 29.700 0.070 0.000 0.758 67 E HN 0.455 nan 8.360 nan 0.000 0.467 68 E N -0.454 119.808 120.200 0.103 0.000 2.047 68 E HA -0.150 4.202 4.350 0.004 0.000 0.191 68 E C 1.869 178.508 176.600 0.066 0.000 0.987 68 E CA 0.789 57.238 56.400 0.082 0.000 0.799 68 E CB -0.206 29.554 29.700 0.101 0.000 0.752 68 E HN 0.158 nan 8.360 nan 0.000 0.449 69 F N 1.863 121.772 119.950 -0.069 0.000 2.171 69 F HA -0.199 4.330 4.527 0.002 0.000 0.300 69 F C 2.292 177.976 175.800 -0.193 0.000 1.090 69 F CA 1.254 59.125 58.000 -0.216 0.000 1.293 69 F CB 0.231 38.873 39.000 -0.596 0.000 1.013 69 F HN -0.061 nan 8.300 nan 0.000 0.486 70 Q N -0.186 119.644 119.800 0.051 0.000 2.187 70 Q HA -0.016 4.326 4.340 0.004 0.000 0.199 70 Q C 1.230 177.212 176.000 -0.030 0.000 0.957 70 Q CA 1.006 56.819 55.803 0.016 0.000 0.857 70 Q CB -1.094 27.678 28.738 0.057 0.000 0.929 70 Q HN 0.285 nan 8.270 nan 0.000 0.453 74 D N 1.590 121.966 120.400 -0.039 0.000 2.178 74 D HA 0.017 4.659 4.640 0.004 0.000 0.201 74 D C 1.941 178.195 176.300 -0.078 0.000 0.980 74 D CA 1.724 55.700 54.000 -0.041 0.000 0.842 74 D CB -0.034 40.739 40.800 -0.046 0.000 0.948 74 D HN 0.648 nan 8.370 nan 0.000 0.472 75 A N -0.547 122.189 122.820 -0.140 0.000 2.067 75 A HA -0.023 4.299 4.320 0.004 0.000 0.217 75 A C 1.487 178.771 177.584 -0.501 0.000 1.156 75 A CA 0.621 52.449 52.037 -0.349 0.000 0.683 75 A CB -0.401 18.297 19.000 -0.504 0.000 0.808 75 A HN 0.153 nan 8.150 nan 0.000 0.455 76 F N -1.458 118.454 119.950 -0.064 0.000 2.720 76 F HA 0.401 4.930 4.527 0.003 0.000 0.301 76 F C 0.679 176.453 175.800 -0.043 0.000 1.103 76 F CA 0.328 58.296 58.000 -0.054 0.000 1.291 76 F CB 0.530 39.491 39.000 -0.064 0.000 1.086 76 F HN 0.021 nan 8.300 nan 0.000 0.592 77 K N 0.000 120.451 120.400 0.086 0.000 2.780 77 K HA 0.000 4.322 4.320 0.004 0.000 0.191 77 K CA 0.000 56.315 56.287 0.046 0.000 0.838 77 K CB 0.000 32.531 32.500 0.052 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543