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_B DATA FIRST_RESID 10 DATA SEQUENCE AEFTFEIEEH LLTLSENEKG WTKEINRVSF NGAPAKFDIR AWSPDHTKXG DATA SEQUENCE KGITLSNEEF QTXVDAF 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.619 177.584 0.058 0.000 1.274 10 A CA 0.000 52.047 52.037 0.017 0.000 0.836 10 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 11 E N -0.728 119.511 120.200 0.066 0.000 2.233 11 E HA -0.076 4.268 4.350 -0.009 0.000 0.199 11 E C 0.149 176.913 176.600 0.273 0.000 1.004 11 E CA 2.536 59.016 56.400 0.133 0.000 0.819 11 E CB -0.456 29.318 29.700 0.122 0.000 0.738 11 E HN 0.882 nan 8.360 nan 0.000 0.478 12 F N -1.926 118.092 119.950 0.113 0.000 2.690 12 F HA 0.403 4.924 4.527 -0.009 0.000 0.311 12 F C -1.078 174.852 175.800 0.218 0.000 1.111 12 F CA -0.915 57.185 58.000 0.166 0.000 1.003 12 F CB 1.089 40.197 39.000 0.180 0.000 1.283 12 F HN -0.222 nan 8.300 nan 0.000 0.442 13 T N 1.262 115.993 114.554 0.295 0.000 2.908 13 T HA 0.879 5.224 4.350 -0.009 0.000 0.290 13 T C -1.091 173.865 174.700 0.426 0.000 1.034 13 T CA -0.656 61.523 62.100 0.131 0.000 1.010 13 T CB 2.112 71.006 68.868 0.043 0.000 1.068 13 T HN 1.280 nan 8.240 nan 0.000 0.481 14 F N -0.999 119.021 119.950 0.117 0.000 2.645 14 F HA 0.921 5.443 4.527 -0.009 0.000 0.310 14 F C -1.047 174.707 175.800 -0.076 0.000 1.102 14 F CA -1.155 56.847 58.000 0.003 0.000 0.952 14 F CB 1.881 40.942 39.000 0.102 0.000 1.326 14 F HN 0.794 nan 8.300 nan 0.000 0.456 15 E N 2.019 122.193 120.200 -0.043 0.000 2.311 15 E HA 0.441 4.786 4.350 -0.009 0.000 0.281 15 E C -1.895 174.659 176.600 -0.077 0.000 0.905 15 E CA -0.465 55.871 56.400 -0.107 0.000 0.778 15 E CB 1.622 31.236 29.700 -0.143 0.000 1.240 15 E HN 0.780 nan 8.360 nan 0.000 0.410 16 I N 5.730 126.245 120.570 -0.091 0.000 2.389 16 I HA 0.053 4.217 4.170 -0.009 0.000 0.295 16 I C 1.167 177.189 176.117 -0.159 0.000 1.117 16 I CA 0.007 61.208 61.300 -0.164 0.000 1.317 16 I CB 0.612 38.416 38.000 -0.326 0.000 1.431 16 I HN 0.628 nan 8.210 nan 0.000 0.521 17 E N 4.779 124.899 120.200 -0.134 0.000 2.107 17 E HA -0.054 4.291 4.350 -0.009 0.000 0.191 17 E C 0.502 177.032 176.600 -0.118 0.000 0.982 17 E CA 0.948 57.275 56.400 -0.122 0.000 0.809 17 E CB 0.348 29.977 29.700 -0.118 0.000 0.756 17 E HN 0.654 nan 8.360 nan 0.000 0.459 18 E N -0.314 119.815 120.200 -0.118 0.000 2.352 18 E HA 0.157 4.501 4.350 -0.009 0.000 0.280 18 E C -1.626 174.943 176.600 -0.052 0.000 0.930 18 E CA -0.489 55.857 56.400 -0.090 0.000 0.765 18 E CB 1.526 31.166 29.700 -0.101 0.000 1.219 18 E HN -0.047 nan 8.360 nan 0.000 0.434 19 H N 4.396 123.384 119.070 -0.138 0.000 2.552 19 H HA 0.314 4.865 4.556 -0.009 0.000 0.311 19 H C 0.102 175.399 175.328 -0.050 0.000 1.071 19 H CA -0.084 55.895 56.048 -0.115 0.000 1.307 19 H CB 0.748 30.422 29.762 -0.146 0.000 1.416 19 H HN 0.498 nan 8.280 nan 0.000 0.464 20 L N 3.806 124.811 121.223 -0.363 0.000 2.362 20 L HA 0.258 4.592 4.340 -0.009 0.000 0.204 20 L C -0.496 176.161 176.870 -0.356 0.000 1.060 20 L CA 0.144 54.835 54.840 -0.250 0.000 0.827 20 L CB 0.362 42.394 42.059 -0.045 0.000 1.027 20 L HN 0.416 nan 8.230 nan 0.000 0.474 21 L N -1.003 119.924 121.223 -0.494 0.000 2.592 21 L HA 0.369 4.704 4.340 -0.009 0.000 0.258 21 L C -1.064 175.755 176.870 -0.085 0.000 0.926 21 L CA 0.061 54.755 54.840 -0.243 0.000 0.885 21 L CB 2.228 44.264 42.059 -0.040 0.000 1.380 21 L HN -0.243 nan 8.230 nan 0.000 0.415 22 T N 5.176 119.777 114.554 0.077 0.000 2.767 22 T HA 0.472 4.816 4.350 -0.009 0.000 0.284 22 T C 1.169 175.948 174.700 0.132 0.000 0.973 22 T CA -0.309 61.914 62.100 0.205 0.000 0.996 22 T CB 0.941 69.963 68.868 0.257 0.000 0.927 22 T HN 0.563 nan 8.240 nan 0.000 0.456 23 L N 2.142 123.446 121.223 0.136 0.000 2.253 23 L HA 0.233 4.567 4.340 -0.009 0.000 0.205 23 L C 1.171 178.094 176.870 0.089 0.000 1.078 23 L CA 0.129 55.027 54.840 0.097 0.000 0.805 23 L CB 0.040 42.156 42.059 0.095 0.000 0.963 23 L HN 0.737 nan 8.230 nan 0.000 0.459 24 S N -1.623 114.142 115.700 0.110 0.000 2.656 24 S HA 0.441 4.905 4.470 -0.009 0.000 0.265 24 S C -1.168 173.501 174.600 0.116 0.000 1.132 24 S CA -0.948 57.309 58.200 0.095 0.000 0.819 24 S CB 2.679 65.924 63.200 0.074 0.000 1.119 24 S HN 0.127 nan 8.310 nan 0.000 0.476 25 E N 0.243 120.503 120.200 0.101 0.000 2.356 25 E HA 0.534 4.879 4.350 -0.009 0.000 0.275 25 E C -1.276 175.383 176.600 0.099 0.000 0.904 25 E CA -0.697 55.771 56.400 0.114 0.000 0.757 25 E CB 1.517 31.276 29.700 0.098 0.000 1.232 25 E HN 0.755 nan 8.360 nan 0.000 0.442 26 N N 1.207 119.979 118.700 0.120 0.000 2.671 26 N HA 0.102 4.837 4.740 -0.009 0.000 0.303 26 N C 0.593 176.155 175.510 0.086 0.000 1.277 26 N CA -0.332 52.770 53.050 0.087 0.000 0.933 26 N CB 0.526 39.053 38.487 0.067 0.000 1.190 26 N HN 0.637 nan 8.380 nan 0.000 0.600 27 E N -0.956 119.280 120.200 0.060 0.000 2.204 27 E HA -0.103 4.241 4.350 -0.009 0.000 0.195 27 E C 0.396 177.042 176.600 0.077 0.000 0.990 27 E CA 1.016 57.449 56.400 0.054 0.000 0.821 27 E CB 0.147 29.866 29.700 0.032 0.000 0.750 27 E HN 0.353 nan 8.360 nan 0.000 0.477 28 K N -1.137 119.330 120.400 0.111 0.000 2.404 28 K HA 0.133 4.448 4.320 -0.009 0.000 0.194 28 K C 1.100 177.841 176.600 0.235 0.000 1.023 28 K CA 0.758 57.145 56.287 0.167 0.000 1.094 28 K CB 0.997 33.604 32.500 0.179 0.000 0.841 28 K HN 0.279 nan 8.250 nan 0.000 0.523 29 G N 0.516 109.432 108.800 0.193 0.000 2.213 29 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.236 29 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.236 29 G C -0.328 174.654 174.900 0.137 0.000 0.991 29 G CA -0.343 44.834 45.100 0.128 0.000 0.629 29 G HN 0.191 nan 8.290 nan 0.000 0.517 30 W N 2.442 123.745 121.300 0.005 0.000 2.223 30 W HA 0.487 5.141 4.660 -0.010 0.000 0.334 30 W C 1.178 177.721 176.519 0.039 0.000 1.334 30 W CA 1.097 58.450 57.345 0.013 0.000 1.246 30 W CB 0.548 30.015 29.460 0.011 0.000 1.184 30 W HN 0.419 nan 8.180 nan 0.000 0.563 31 T N 0.632 115.328 114.554 0.236 0.000 2.885 31 T HA 0.485 4.830 4.350 -0.009 0.000 0.285 31 T C -0.842 174.042 174.700 0.306 0.000 1.019 31 T CA -1.316 60.919 62.100 0.225 0.000 1.010 31 T CB 1.933 70.901 68.868 0.166 0.000 1.022 31 T HN 0.367 nan 8.240 nan 0.000 0.466 32 K N 1.652 122.208 120.400 0.259 0.000 2.240 32 K HA 0.419 4.733 4.320 -0.009 0.000 0.271 32 K C -0.671 176.103 176.600 0.290 0.000 1.018 32 K CA -0.386 56.057 56.287 0.261 0.000 0.874 32 K CB 0.728 33.331 32.500 0.171 0.000 1.098 32 K HN 0.742 nan 8.250 nan 0.000 0.458 33 E N 3.690 124.119 120.200 0.382 0.000 2.343 33 E HA 0.369 4.713 4.350 -0.009 0.000 0.270 33 E C -0.915 175.883 176.600 0.330 0.000 0.895 33 E CA -0.879 55.749 56.400 0.380 0.000 0.767 33 E CB 2.155 32.138 29.700 0.472 0.000 1.248 33 E HN 0.481 nan 8.360 nan 0.000 0.440 34 I N 2.539 123.245 120.570 0.227 0.000 2.359 34 I HA 0.309 4.474 4.170 -0.009 0.000 0.284 34 I C -0.600 175.603 176.117 0.144 0.000 1.018 34 I CA -0.282 61.146 61.300 0.214 0.000 1.173 34 I CB 0.786 38.908 38.000 0.204 0.000 1.326 34 I HN 0.399 nan 8.210 nan 0.000 0.462 35 N N 5.173 123.982 118.700 0.183 0.000 2.453 35 N HA 0.519 5.253 4.740 -0.009 0.000 0.290 35 N C -0.812 174.699 175.510 0.003 0.000 1.250 35 N CA -1.110 51.988 53.050 0.080 0.000 0.815 35 N CB 1.537 40.068 38.487 0.074 0.000 1.381 35 N HN 0.330 nan 8.380 nan 0.000 0.510 36 R N 1.208 121.639 120.500 -0.115 0.000 2.207 36 R HA 0.426 4.761 4.340 -0.009 0.000 0.334 36 R C -1.224 175.003 176.300 -0.122 0.000 1.013 36 R CA -0.397 55.575 56.100 -0.213 0.000 0.858 36 R CB 0.569 30.692 30.300 -0.296 0.000 1.094 36 R HN 0.306 nan 8.270 nan 0.000 0.457 37 V N 1.485 121.352 119.914 -0.077 0.000 2.638 37 V HA 0.268 4.382 4.120 -0.009 0.000 0.306 37 V C 0.151 176.141 176.094 -0.172 0.000 1.052 37 V CA -0.836 61.393 62.300 -0.118 0.000 0.885 37 V CB 2.093 33.866 31.823 -0.083 0.000 0.999 37 V HN 0.734 nan 8.190 nan 0.000 0.424 38 S N 4.414 119.992 115.700 -0.204 0.000 2.499 38 S HA 0.748 5.212 4.470 -0.009 0.000 0.279 38 S C -1.103 173.368 174.600 -0.214 0.000 1.219 38 S CA -0.251 57.876 58.200 -0.120 0.000 1.062 38 S CB 0.239 63.404 63.200 -0.059 0.000 0.978 38 S HN 0.375 nan 8.310 nan 0.000 0.489 39 F N 3.612 123.657 119.950 0.160 0.000 2.482 39 F HA 0.486 5.007 4.527 -0.010 0.000 0.331 39 F C 0.933 176.834 175.800 0.168 0.000 1.115 39 F CA -0.830 57.299 58.000 0.216 0.000 0.955 39 F CB 1.227 40.322 39.000 0.158 0.000 1.136 39 F HN 0.645 nan 8.300 nan 0.000 0.452 40 N N 2.249 121.172 118.700 0.372 0.000 2.727 40 N HA -0.207 4.528 4.740 -0.009 0.000 0.249 40 N C 1.091 176.689 175.510 0.146 0.000 1.048 40 N CA 1.174 54.368 53.050 0.240 0.000 0.714 40 N CB -1.112 37.513 38.487 0.230 0.000 0.959 40 N HN 1.164 nan 8.380 nan 0.000 0.544 41 G N -2.090 106.775 108.800 0.109 0.000 2.175 41 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.265 41 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.265 41 G C 0.383 175.318 174.900 0.059 0.000 0.979 41 G CA 1.175 46.312 45.100 0.061 0.000 0.663 41 G HN 1.142 nan 8.290 nan 0.000 0.533 42 A N 0.231 123.105 122.820 0.089 0.000 2.332 42 A HA 0.729 5.043 4.320 -0.009 0.000 0.258 42 A C -1.431 176.184 177.584 0.052 0.000 1.087 42 A CA -0.942 51.141 52.037 0.077 0.000 0.802 42 A CB 0.312 19.377 19.000 0.109 0.000 1.042 42 A HN 0.175 nan 8.150 nan 0.000 0.489 43 P HA 0.210 nan 4.420 nan 0.000 0.264 43 P C -0.043 177.259 177.300 0.004 0.000 1.183 43 P CA 0.546 63.651 63.100 0.008 0.000 0.763 43 P CB 0.353 32.056 31.700 0.006 0.000 0.807 44 A N 4.082 126.879 122.820 -0.039 0.000 2.555 44 A HA 0.110 4.425 4.320 -0.009 0.000 0.233 44 A C 0.371 177.905 177.584 -0.084 0.000 1.060 44 A CA 0.633 52.629 52.037 -0.069 0.000 0.759 44 A CB -0.221 18.705 19.000 -0.124 0.000 0.995 44 A HN 0.496 nan 8.150 nan 0.000 0.506 45 K N 0.408 120.778 120.400 -0.050 0.000 2.444 45 K HA 0.488 4.802 4.320 -0.009 0.000 0.252 45 K C -1.264 175.275 176.600 -0.102 0.000 0.993 45 K CA -0.692 55.563 56.287 -0.053 0.000 0.847 45 K CB 1.445 34.012 32.500 0.112 0.000 1.340 45 K HN 0.519 nan 8.250 nan 0.000 0.446 46 F N 1.484 121.396 119.950 -0.062 0.000 2.607 46 F HA 0.016 4.539 4.527 -0.008 0.000 0.374 46 F C 0.535 176.366 175.800 0.051 0.000 1.104 46 F CA 0.678 58.593 58.000 -0.143 0.000 1.296 46 F CB 0.331 39.072 39.000 -0.431 0.000 1.085 46 F HN 0.457 nan 8.300 nan 0.000 0.584 47 D N 3.449 124.021 120.400 0.286 0.000 2.936 47 D HA 0.497 5.132 4.640 -0.009 0.000 0.238 47 D C -1.296 175.198 176.300 0.322 0.000 1.248 47 D CA -0.355 53.835 54.000 0.318 0.000 0.903 47 D CB 1.046 42.075 40.800 0.382 0.000 1.544 47 D HN 0.318 nan 8.370 nan 0.000 0.543 48 I N 4.631 125.365 120.570 0.274 0.000 2.382 48 I HA 0.592 4.757 4.170 -0.009 0.000 0.286 48 I C -0.086 176.143 176.117 0.187 0.000 1.002 48 I CA -0.618 60.829 61.300 0.245 0.000 1.135 48 I CB 1.170 39.289 38.000 0.199 0.000 1.288 48 I HN 0.424 nan 8.210 nan 0.000 0.448 49 R N 4.706 125.336 120.500 0.216 0.000 2.774 49 R HA 0.783 5.118 4.340 -0.009 0.000 0.279 49 R C -1.896 174.432 176.300 0.046 0.000 1.022 49 R CA -0.938 55.196 56.100 0.056 0.000 0.855 49 R CB 1.108 31.343 30.300 -0.109 0.000 1.279 49 R HN 0.462 nan 8.270 nan 0.000 0.485 50 A N 0.646 123.437 122.820 -0.049 0.000 2.327 50 A HA 0.659 4.974 4.320 -0.009 0.000 0.283 50 A C -1.452 176.091 177.584 -0.067 0.000 1.127 50 A CA -0.366 51.742 52.037 0.118 0.000 0.810 50 A CB 0.050 19.183 19.000 0.222 0.000 1.066 50 A HN 0.502 nan 8.150 nan 0.000 0.492 51 W N 0.599 121.992 121.300 0.156 0.000 2.936 51 W HA 0.509 5.163 4.660 -0.010 0.000 0.338 51 W C 0.504 176.544 176.519 -0.799 0.000 1.121 51 W CA -0.212 56.997 57.345 -0.226 0.000 1.209 51 W CB 1.776 31.133 29.460 -0.173 0.000 1.420 51 W HN 0.878 nan 8.180 nan 0.000 0.516 52 S N 1.218 116.243 115.700 -1.125 0.000 2.614 52 S HA 0.282 4.747 4.470 -0.009 0.000 0.265 52 S C -1.888 172.230 174.600 -0.805 0.000 1.303 52 S CA -0.770 56.509 58.200 -1.535 0.000 1.000 52 S CB 1.113 63.578 63.200 -1.226 0.000 0.935 52 S HN 0.275 nan 8.310 nan 0.000 0.551 53 P HA -0.161 nan 4.420 nan 0.000 0.216 53 P C 0.702 177.829 177.300 -0.290 0.000 1.154 53 P CA 1.772 64.669 63.100 -0.338 0.000 0.865 53 P CB -0.156 31.439 31.700 -0.175 0.000 0.789 54 D N -3.975 116.298 120.400 -0.211 0.000 2.349 54 D HA -0.032 4.602 4.640 -0.009 0.000 0.214 54 D C -0.081 176.272 176.300 0.089 0.000 1.063 54 D CA -0.145 53.841 54.000 -0.023 0.000 0.847 54 D CB -1.099 39.690 40.800 -0.018 0.000 0.933 54 D HN 0.220 nan 8.370 nan 0.000 0.513 55 H N -1.500 117.529 119.070 -0.068 0.000 2.969 55 H HA -0.153 4.398 4.556 -0.010 0.000 0.269 55 H C 0.982 176.438 175.328 0.215 0.000 1.230 55 H CA 1.141 57.221 56.048 0.054 0.000 1.123 55 H CB -2.434 27.227 29.762 -0.169 0.000 1.289 55 H HN 0.419 nan 8.280 nan 0.000 0.364 56 T N -3.533 111.136 114.554 0.191 0.000 3.022 56 T HA 0.279 4.624 4.350 -0.009 0.000 0.250 56 T C 0.824 175.676 174.700 0.253 0.000 1.060 56 T CA 0.199 62.441 62.100 0.237 0.000 1.013 56 T CB 1.032 69.968 68.868 0.113 0.000 0.982 56 T HN 0.261 nan 8.240 nan 0.000 0.508 60 K N -0.190 120.150 120.400 -0.099 0.000 2.485 60 K HA 0.462 4.776 4.320 -0.009 0.000 0.277 60 K C 0.442 176.986 176.600 -0.094 0.000 0.990 60 K CA 1.013 57.242 56.287 -0.097 0.000 0.994 60 K CB 0.750 33.203 32.500 -0.078 0.000 0.906 60 K HN 1.071 nan 8.250 nan 0.000 0.488 61 G N 1.136 109.884 108.800 -0.087 0.000 2.430 61 G HA2 0.494 4.448 3.960 -0.009 0.000 0.300 61 G HA3 0.494 4.448 3.960 -0.009 0.000 0.300 61 G C -2.075 172.805 174.900 -0.033 0.000 1.330 61 G CA -0.678 44.393 45.100 -0.047 0.000 0.813 61 G HN 0.434 nan 8.290 nan 0.000 0.487 62 I N -0.175 120.408 120.570 0.021 0.000 2.619 62 I HA 0.693 4.857 4.170 -0.009 0.000 0.292 62 I C -0.432 175.739 176.117 0.090 0.000 1.100 62 I CA -0.282 61.036 61.300 0.029 0.000 1.043 62 I CB 2.519 40.545 38.000 0.044 0.000 1.239 62 I HN 0.507 nan 8.210 nan 0.000 0.420 63 T N 7.427 122.021 114.554 0.067 0.000 2.797 63 T HA 0.666 5.010 4.350 -0.009 0.000 0.279 63 T C -0.606 174.183 174.700 0.148 0.000 0.991 63 T CA -0.438 61.745 62.100 0.138 0.000 0.979 63 T CB 0.853 69.771 68.868 0.082 0.000 0.943 63 T HN 0.343 nan 8.240 nan 0.000 0.444 64 L N 2.683 124.042 121.223 0.228 0.000 2.365 64 L HA 0.547 4.882 4.340 -0.009 0.000 0.273 64 L C 0.786 177.821 176.870 0.275 0.000 1.000 64 L CA -1.019 53.969 54.840 0.247 0.000 0.819 64 L CB 2.098 44.356 42.059 0.332 0.000 1.284 64 L HN 0.731 nan 8.230 nan 0.000 0.418 65 S N 0.764 116.594 115.700 0.217 0.000 2.600 65 S HA 0.142 4.606 4.470 -0.009 0.000 0.265 65 S C 0.719 175.498 174.600 0.299 0.000 1.325 65 S CA -0.381 57.944 58.200 0.208 0.000 1.002 65 S CB 0.734 64.018 63.200 0.140 0.000 0.921 65 S HN 0.726 nan 8.310 nan 0.000 0.554 66 N N 0.743 119.617 118.700 0.290 0.000 2.137 66 N HA -0.182 4.553 4.740 -0.009 0.000 0.190 66 N C 1.652 177.324 175.510 0.270 0.000 1.017 66 N CA 1.407 54.678 53.050 0.368 0.000 0.859 66 N CB -0.247 38.394 38.487 0.256 0.000 1.002 66 N HN 0.762 nan 8.380 nan 0.000 0.428 67 E N 1.350 121.659 120.200 0.182 0.000 2.051 67 E HA -0.164 4.180 4.350 -0.009 0.000 0.192 67 E C 1.593 178.262 176.600 0.116 0.000 0.991 67 E CA 1.330 57.805 56.400 0.125 0.000 0.799 67 E CB 0.046 29.800 29.700 0.091 0.000 0.748 67 E HN 0.348 nan 8.360 nan 0.000 0.449 68 E N -0.720 119.559 120.200 0.132 0.000 2.051 68 E HA -0.179 4.166 4.350 -0.009 0.000 0.192 68 E C 1.959 178.620 176.600 0.102 0.000 0.991 68 E CA 1.101 57.566 56.400 0.108 0.000 0.799 68 E CB -0.332 29.440 29.700 0.121 0.000 0.748 68 E HN 0.278 nan 8.360 nan 0.000 0.449 69 F N 1.712 121.649 119.950 -0.021 0.000 2.126 69 F HA -0.290 4.232 4.527 -0.007 0.000 0.299 69 F C 2.579 178.287 175.800 -0.154 0.000 1.096 69 F CA 1.758 59.654 58.000 -0.173 0.000 1.255 69 F CB 0.058 38.761 39.000 -0.495 0.000 0.997 69 F HN -0.045 nan 8.300 nan 0.000 0.479 70 Q N 0.378 120.216 119.800 0.064 0.000 2.084 70 Q HA -0.065 4.269 4.340 -0.009 0.000 0.202 70 Q C 1.048 177.016 176.000 -0.053 0.000 0.978 70 Q CA 1.484 57.291 55.803 0.007 0.000 0.844 70 Q CB -0.713 28.075 28.738 0.084 0.000 0.898 70 Q HN 0.315 nan 8.270 nan 0.000 0.426 74 D N 1.789 122.145 120.400 -0.074 0.000 2.269 74 D HA 0.215 4.850 4.640 -0.009 0.000 0.208 74 D C 2.081 178.320 176.300 -0.101 0.000 0.963 74 D CA 1.722 55.684 54.000 -0.063 0.000 0.864 74 D CB 0.482 41.251 40.800 -0.051 0.000 0.936 74 D HN 0.747 nan 8.370 nan 0.000 0.505 75 A N 0.199 122.930 122.820 -0.148 0.000 1.840 75 A HA -0.011 4.303 4.320 -0.009 0.000 0.214 75 A C 0.968 178.296 177.584 -0.426 0.000 1.198 75 A CA 0.784 52.619 52.037 -0.336 0.000 0.608 75 A CB -0.465 18.249 19.000 -0.477 0.000 0.839 75 A HN 0.074 nan 8.150 nan 0.000 0.443 76 F N 0.000 119.899 119.950 -0.084 0.000 2.286 76 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 76 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 76 F CB 0.000 38.950 39.000 -0.082 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574