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 2zsi_1_B DATA FIRST_RESID 26 DATA SEQUENCE GMDELLAVLG YKVRSSEMAD VAQKLEQLEV MMSNVXXXXX XXLATETVHY DATA SEQUENCE NPAELYTWLD SMLTDLN 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 26 G C 0.000 174.907 174.900 0.011 0.000 0.946 26 G CA 0.000 45.104 45.100 0.006 0.000 0.502 27 M N 1.665 121.273 119.600 0.014 0.000 2.314 27 M HA 0.332 4.811 4.480 -0.001 0.000 0.342 27 M C -0.105 176.210 176.300 0.024 0.000 1.171 27 M CA -0.834 54.479 55.300 0.022 0.000 1.098 27 M CB 1.472 34.085 32.600 0.022 0.000 1.559 27 M HN 0.539 nan 8.290 nan 0.000 0.459 28 D N 2.507 122.926 120.400 0.032 0.000 2.338 28 D HA 0.013 4.652 4.640 -0.001 0.000 0.255 28 D C 0.539 176.859 176.300 0.032 0.000 1.237 28 D CA 0.139 54.157 54.000 0.031 0.000 0.883 28 D CB 0.893 41.715 40.800 0.036 0.000 1.087 28 D HN 0.373 nan 8.370 nan 0.000 0.485 29 E N 3.383 123.597 120.200 0.024 0.000 2.268 29 E HA -0.079 4.270 4.350 -0.001 0.000 0.195 29 E C 1.849 178.464 176.600 0.024 0.000 0.995 29 E CA 0.339 56.752 56.400 0.021 0.000 0.836 29 E CB 0.243 29.952 29.700 0.014 0.000 0.763 29 E HN 0.657 nan 8.360 nan 0.000 0.491 30 L N 0.004 121.243 121.223 0.027 0.000 2.291 30 L HA -0.046 4.293 4.340 -0.001 0.000 0.214 30 L C 2.272 179.169 176.870 0.046 0.000 1.120 30 L CA 0.531 55.388 54.840 0.028 0.000 0.799 30 L CB -0.169 41.903 42.059 0.023 0.000 0.925 30 L HN 0.102 nan 8.230 nan 0.000 0.446 31 L N -0.965 120.295 121.223 0.060 0.000 2.249 31 L HA 0.040 4.380 4.340 -0.001 0.000 0.207 31 L C 2.811 179.747 176.870 0.111 0.000 1.090 31 L CA 0.585 55.491 54.840 0.109 0.000 0.802 31 L CB -0.488 41.638 42.059 0.112 0.000 0.947 31 L HN 0.150 nan 8.230 nan 0.000 0.453 32 A N -0.148 122.711 122.820 0.064 0.000 1.908 32 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 32 A C 2.325 179.910 177.584 0.000 0.000 1.181 32 A CA 1.915 53.971 52.037 0.031 0.000 0.627 32 A CB -0.896 18.118 19.000 0.022 0.000 0.818 32 A HN 0.209 nan 8.150 nan 0.000 0.445 33 V N -0.147 119.772 119.914 0.008 0.000 2.913 33 V HA -0.058 4.061 4.120 -0.001 0.000 0.260 33 V C 1.695 177.778 176.094 -0.018 0.000 1.098 33 V CA 1.600 63.896 62.300 -0.006 0.000 1.121 33 V CB -0.366 31.458 31.823 0.003 0.000 0.714 33 V HN 0.550 nan 8.190 nan 0.000 0.487 34 L N 0.141 121.363 121.223 -0.001 0.000 2.607 34 L HA 0.419 4.759 4.340 -0.001 0.000 0.228 34 L C 1.680 178.430 176.870 -0.200 0.000 1.123 34 L CA 0.765 55.599 54.840 -0.011 0.000 0.890 34 L CB -0.219 41.915 42.059 0.124 0.000 1.103 34 L HN 0.489 nan 8.230 nan 0.000 0.468 35 G N -0.884 107.775 108.800 -0.235 0.000 2.176 35 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.232 35 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.232 35 G C -0.212 174.347 174.900 -0.568 0.000 0.986 35 G CA -0.455 44.393 45.100 -0.420 0.000 0.643 35 G HN 0.247 nan 8.290 nan 0.000 0.522 36 Y N 0.494 120.779 120.300 -0.025 0.000 2.377 36 Y HA 0.630 5.182 4.550 0.002 0.000 0.339 36 Y C 0.600 176.498 175.900 -0.003 0.000 1.011 36 Y CA -0.994 57.093 58.100 -0.023 0.000 1.093 36 Y CB 1.553 39.993 38.460 -0.034 0.000 1.201 36 Y HN -0.020 nan 8.280 nan 0.000 0.455 37 K N 3.217 123.713 120.400 0.160 0.000 2.347 37 K HA 0.609 4.929 4.320 -0.001 0.000 0.262 37 K C -1.430 175.238 176.600 0.113 0.000 1.052 37 K CA -0.440 55.909 56.287 0.104 0.000 0.946 37 K CB 1.120 33.663 32.500 0.072 0.000 1.220 37 K HN 0.349 nan 8.250 nan 0.000 0.450 38 V N 3.275 123.247 119.914 0.097 0.000 2.623 38 V HA 0.322 4.441 4.120 -0.001 0.000 0.304 38 V C -0.118 176.014 176.094 0.064 0.000 1.054 38 V CA -1.050 61.304 62.300 0.091 0.000 0.882 38 V CB 1.825 33.699 31.823 0.086 0.000 1.002 38 V HN 0.682 nan 8.190 nan 0.000 0.424 39 R N 2.195 122.728 120.500 0.055 0.000 2.442 39 R HA 0.225 4.565 4.340 -0.001 0.000 0.291 39 R C 1.212 177.536 176.300 0.040 0.000 1.069 39 R CA -0.135 55.986 56.100 0.034 0.000 1.022 39 R CB 0.863 31.170 30.300 0.011 0.000 0.976 39 R HN 0.824 nan 8.270 nan 0.000 0.443 40 S N 1.339 117.058 115.700 0.030 0.000 2.374 40 S HA -0.211 4.259 4.470 -0.001 0.000 0.227 40 S C 1.924 176.542 174.600 0.030 0.000 1.037 40 S CA 2.053 60.270 58.200 0.028 0.000 1.024 40 S CB -0.126 63.086 63.200 0.021 0.000 0.861 40 S HN 0.822 nan 8.310 nan 0.000 0.456 41 S N 1.078 116.794 115.700 0.027 0.000 2.507 41 S HA 0.002 4.471 4.470 -0.001 0.000 0.235 41 S C 1.108 175.735 174.600 0.045 0.000 0.988 41 S CA 0.672 58.889 58.200 0.028 0.000 0.944 41 S CB -0.240 62.970 63.200 0.017 0.000 0.762 41 S HN 0.578 nan 8.310 nan 0.000 0.526 42 E N -0.388 119.851 120.200 0.064 0.000 2.538 42 E HA 0.300 4.650 4.350 -0.001 0.000 0.207 42 E C 1.154 177.825 176.600 0.120 0.000 1.002 42 E CA -0.276 56.196 56.400 0.120 0.000 0.952 42 E CB 0.074 29.872 29.700 0.162 0.000 1.031 42 E HN 0.359 nan 8.360 nan 0.000 0.476 43 M N 1.171 120.814 119.600 0.071 0.000 2.108 43 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 43 M C 2.063 178.383 176.300 0.034 0.000 1.066 43 M CA 1.726 57.055 55.300 0.048 0.000 1.107 43 M CB -0.227 32.391 32.600 0.030 0.000 1.356 43 M HN 0.182 nan 8.290 nan 0.000 0.406 44 A N -0.476 122.364 122.820 0.033 0.000 1.933 44 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 44 A C 1.885 179.476 177.584 0.012 0.000 1.175 44 A CA 1.994 54.042 52.037 0.018 0.000 0.628 44 A CB -0.966 18.046 19.000 0.019 0.000 0.814 44 A HN 0.562 nan 8.150 nan 0.000 0.444 45 D N -0.210 120.213 120.400 0.037 0.000 2.117 45 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 45 D C 2.076 178.324 176.300 -0.086 0.000 0.982 45 D CA 1.399 55.403 54.000 0.008 0.000 0.828 45 D CB -0.364 40.513 40.800 0.128 0.000 0.967 45 D HN 0.232 nan 8.370 nan 0.000 0.464 46 V N 1.626 121.515 119.914 -0.041 0.000 2.358 46 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 46 V C 2.582 178.639 176.094 -0.063 0.000 1.047 46 V CA 1.688 63.942 62.300 -0.077 0.000 1.035 46 V CB -0.746 31.081 31.823 0.008 0.000 0.658 46 V HN 0.163 nan 8.190 nan 0.000 0.452 47 A N -0.580 122.219 122.820 -0.036 0.000 1.908 47 A HA -0.329 3.990 4.320 -0.001 0.000 0.218 47 A C 2.265 179.827 177.584 -0.038 0.000 1.181 47 A CA 2.233 54.250 52.037 -0.032 0.000 0.627 47 A CB -0.556 18.432 19.000 -0.020 0.000 0.818 47 A HN 0.628 nan 8.150 nan 0.000 0.445 48 Q N -0.156 119.618 119.800 -0.044 0.000 2.084 48 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 48 Q C 1.908 177.871 176.000 -0.061 0.000 0.978 48 Q CA 1.866 57.642 55.803 -0.046 0.000 0.844 48 Q CB -0.146 28.564 28.738 -0.046 0.000 0.898 48 Q HN 0.686 nan 8.270 nan 0.000 0.426 49 K N 0.156 120.499 120.400 -0.095 0.000 2.097 49 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 49 K C 2.163 178.734 176.600 -0.048 0.000 1.049 49 K CA 1.089 57.315 56.287 -0.102 0.000 0.933 49 K CB -0.076 32.316 32.500 -0.180 0.000 0.717 49 K HN 0.244 nan 8.250 nan 0.000 0.442 50 L N 1.009 122.213 121.223 -0.031 0.000 2.046 50 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 50 L C 2.640 179.508 176.870 -0.004 0.000 1.077 50 L CA 1.350 56.189 54.840 -0.001 0.000 0.747 50 L CB -0.263 41.788 42.059 -0.013 0.000 0.896 50 L HN 0.281 nan 8.230 nan 0.000 0.432 51 E N -0.267 119.924 120.200 -0.016 0.000 2.072 51 E HA -0.246 4.103 4.350 -0.001 0.000 0.191 51 E C 2.160 178.751 176.600 -0.014 0.000 0.985 51 E CA 1.003 57.395 56.400 -0.013 0.000 0.801 51 E CB 0.073 29.763 29.700 -0.016 0.000 0.750 51 E HN 0.522 nan 8.360 nan 0.000 0.452 52 Q N 0.046 119.832 119.800 -0.023 0.000 2.170 52 Q HA -0.177 4.162 4.340 -0.001 0.000 0.203 52 Q C 2.241 178.229 176.000 -0.020 0.000 0.976 52 Q CA 1.033 56.821 55.803 -0.026 0.000 0.858 52 Q CB -0.079 28.635 28.738 -0.040 0.000 0.907 52 Q HN 0.261 nan 8.270 nan 0.000 0.433 53 L N 1.100 122.315 121.223 -0.013 0.000 2.109 53 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 53 L C 1.847 178.723 176.870 0.009 0.000 1.086 53 L CA 1.701 56.539 54.840 -0.002 0.000 0.760 53 L CB -0.194 41.880 42.059 0.024 0.000 0.910 53 L HN 0.121 nan 8.230 nan 0.000 0.437 54 E N -1.096 119.111 120.200 0.011 0.000 2.106 54 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 54 E C 2.164 178.767 176.600 0.004 0.000 0.984 54 E CA 1.405 57.812 56.400 0.012 0.000 0.806 54 E CB -0.149 29.556 29.700 0.008 0.000 0.750 54 E HN 0.373 nan 8.360 nan 0.000 0.458 55 V N 1.623 121.536 119.914 -0.002 0.000 2.255 55 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 55 V C 2.375 178.466 176.094 -0.004 0.000 1.051 55 V CA 1.937 64.235 62.300 -0.004 0.000 1.018 55 V CB -0.479 31.339 31.823 -0.009 0.000 0.641 55 V HN 0.325 nan 8.190 nan 0.000 0.445 56 M N -1.210 118.386 119.600 -0.007 0.000 2.108 56 M HA -0.233 4.247 4.480 -0.001 0.000 0.261 56 M C 2.303 178.602 176.300 -0.002 0.000 1.066 56 M CA 2.030 57.325 55.300 -0.008 0.000 1.107 56 M CB -0.523 32.068 32.600 -0.014 0.000 1.356 56 M HN 0.298 nan 8.290 nan 0.000 0.406 57 M N 0.036 119.638 119.600 0.003 0.000 2.159 57 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 57 M C 2.278 178.582 176.300 0.007 0.000 1.063 57 M CA 1.831 57.137 55.300 0.009 0.000 1.110 57 M CB -0.654 31.958 32.600 0.019 0.000 1.374 57 M HN 0.386 nan 8.290 nan 0.000 0.411 58 S N -0.428 115.275 115.700 0.005 0.000 2.555 58 S HA -0.026 4.443 4.470 -0.001 0.000 0.230 58 S C 1.018 175.619 174.600 0.002 0.000 0.978 58 S CA 0.790 58.993 58.200 0.004 0.000 0.934 58 S CB -0.710 62.491 63.200 0.002 0.000 0.766 58 S HN 0.580 nan 8.310 nan 0.000 0.533 59 N N 0.105 118.805 118.700 0.001 0.000 2.205 59 N HA 0.242 4.982 4.740 -0.001 0.000 0.201 59 N C -0.324 175.186 175.510 -0.000 0.000 1.128 59 N CA -0.144 52.906 53.050 -0.001 0.000 0.867 59 N CB 0.841 39.326 38.487 -0.003 0.000 0.996 59 N HN 0.166 nan 8.380 nan 0.000 0.503 69 A N -1.898 120.918 122.820 -0.007 0.000 2.710 69 A HA 0.337 4.656 4.320 -0.001 0.000 0.212 69 A C 1.317 178.874 177.584 -0.045 0.000 1.358 69 A CA 0.764 52.797 52.037 -0.006 0.000 1.048 69 A CB -0.169 18.841 19.000 0.016 0.000 1.345 69 A HN 0.253 nan 8.150 nan 0.000 0.583 70 T N 0.502 115.026 114.554 -0.051 0.000 2.821 70 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 70 T C 1.553 176.163 174.700 -0.150 0.000 1.046 70 T CA 1.539 63.590 62.100 -0.080 0.000 1.139 70 T CB -0.076 68.769 68.868 -0.039 0.000 0.871 70 T HN 0.352 nan 8.240 nan 0.000 0.454 71 E N 0.867 120.996 120.200 -0.118 0.000 2.371 71 E HA 0.021 4.371 4.350 -0.001 0.000 0.194 71 E C 2.328 178.632 176.600 -0.494 0.000 1.012 71 E CA 0.517 56.817 56.400 -0.167 0.000 0.860 71 E CB -0.503 29.169 29.700 -0.046 0.000 0.811 71 E HN 0.434 nan 8.360 nan 0.000 0.502 72 T N 1.561 115.928 114.554 -0.313 0.000 2.720 72 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 72 T C 2.142 176.692 174.700 -0.250 0.000 1.037 72 T CA 1.749 63.703 62.100 -0.244 0.000 1.144 72 T CB -0.413 68.471 68.868 0.027 0.000 0.864 72 T HN 0.247 nan 8.240 nan 0.000 0.444 73 V N 0.080 119.826 119.914 -0.280 0.000 2.828 73 V HA -0.191 3.928 4.120 -0.001 0.000 0.260 73 V C 2.031 177.958 176.094 -0.278 0.000 1.101 73 V CA 1.612 63.767 62.300 -0.242 0.000 1.123 73 V CB -0.982 30.665 31.823 -0.294 0.000 0.704 73 V HN 0.550 nan 8.190 nan 0.000 0.493 74 H N -1.133 117.761 119.070 -0.293 0.000 2.512 74 H HA 0.196 4.752 4.556 -0.001 0.000 0.279 74 H C 0.327 175.612 175.328 -0.072 0.000 0.999 74 H CA 0.360 56.270 56.048 -0.231 0.000 1.283 74 H CB -0.175 29.396 29.762 -0.318 0.000 1.421 74 H HN 0.531 nan 8.280 nan 0.000 0.554 75 Y N 1.153 121.568 120.300 0.192 0.000 2.307 75 Y HA 0.111 4.660 4.550 -0.000 0.000 0.324 75 Y C 1.199 177.272 175.900 0.288 0.000 1.238 75 Y CA -1.515 56.706 58.100 0.202 0.000 1.280 75 Y CB 0.247 38.768 38.460 0.102 0.000 1.248 75 Y HN -0.042 nan 8.280 nan 0.000 0.508 76 N N 3.810 122.773 118.700 0.439 0.000 2.405 76 N HA 0.101 4.841 4.740 -0.001 0.000 0.260 76 N C -2.130 173.601 175.510 0.369 0.000 1.152 76 N CA -1.668 51.567 53.050 0.309 0.000 0.948 76 N CB 0.998 39.615 38.487 0.217 0.000 1.111 76 N HN 0.296 nan 8.380 nan 0.000 0.485 77 P HA 0.040 nan 4.420 nan 0.000 0.226 77 P C 0.579 177.877 177.300 -0.003 0.000 1.153 77 P CA 0.558 63.643 63.100 -0.024 0.000 0.777 77 P CB 0.303 31.966 31.700 -0.060 0.000 0.794 78 A N -0.276 122.580 122.820 0.061 0.000 1.975 78 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 78 A C 1.220 178.898 177.584 0.158 0.000 1.170 78 A CA 0.846 52.923 52.037 0.066 0.000 0.656 78 A CB -0.542 18.452 19.000 -0.009 0.000 0.821 78 A HN 0.014 nan 8.150 nan 0.000 0.449 79 E N 1.113 121.414 120.200 0.167 0.000 1.856 79 E HA 0.224 4.573 4.350 -0.001 0.000 0.263 79 E C 0.680 177.429 176.600 0.248 0.000 1.137 79 E CA -0.161 56.352 56.400 0.189 0.000 1.007 79 E CB 0.349 30.155 29.700 0.176 0.000 1.117 79 E HN 0.526 nan 8.360 nan 0.000 0.438 80 L N 0.964 122.313 121.223 0.211 0.000 2.043 80 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 80 L C 2.183 179.204 176.870 0.251 0.000 1.075 80 L CA 1.527 56.482 54.840 0.192 0.000 0.752 80 L CB -0.548 41.548 42.059 0.062 0.000 0.891 80 L HN 0.484 nan 8.230 nan 0.000 0.432 81 Y N 1.385 121.750 120.300 0.108 0.000 2.070 81 Y HA -0.361 4.188 4.550 -0.002 0.000 0.280 81 Y C 3.074 179.020 175.900 0.077 0.000 1.148 81 Y CA 2.597 60.744 58.100 0.078 0.000 1.125 81 Y CB -0.248 38.242 38.460 0.049 0.000 0.975 81 Y HN 0.314 nan 8.280 nan 0.000 0.492 82 T N -2.705 112.078 114.554 0.380 0.000 2.821 82 T HA -0.276 4.073 4.350 -0.001 0.000 0.267 82 T C 1.591 176.348 174.700 0.096 0.000 1.046 82 T CA 1.195 63.424 62.100 0.215 0.000 1.139 82 T CB -1.126 67.833 68.868 0.152 0.000 0.871 82 T HN 0.670 nan 8.240 nan 0.000 0.454 83 W N 1.838 123.144 121.300 0.010 0.000 2.354 83 W HA 0.060 4.719 4.660 -0.002 0.000 0.315 83 W C 1.920 178.396 176.519 -0.072 0.000 1.206 83 W CA 1.004 58.337 57.345 -0.020 0.000 1.290 83 W CB -0.430 29.071 29.460 0.068 0.000 1.152 83 W HN 0.174 nan 8.180 nan 0.000 0.489 84 L N -0.081 121.292 121.223 0.250 0.000 2.046 84 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 84 L C 2.363 179.142 176.870 -0.152 0.000 1.077 84 L CA 1.666 56.542 54.840 0.060 0.000 0.747 84 L CB -1.032 41.084 42.059 0.096 0.000 0.896 84 L HN -0.039 nan 8.230 nan 0.000 0.432 85 D N -0.248 120.067 120.400 -0.142 0.000 2.123 85 D HA -0.147 4.493 4.640 -0.001 0.000 0.196 85 D C 2.299 178.462 176.300 -0.229 0.000 0.992 85 D CA 1.480 55.386 54.000 -0.156 0.000 0.833 85 D CB 0.221 40.981 40.800 -0.067 0.000 0.954 85 D HN 0.205 nan 8.370 nan 0.000 0.455 86 S N -0.063 115.411 115.700 -0.376 0.000 2.383 86 S HA -0.097 4.372 4.470 -0.001 0.000 0.227 86 S C 1.988 176.287 174.600 -0.503 0.000 1.026 86 S CA 0.686 58.527 58.200 -0.598 0.000 0.981 86 S CB 0.020 62.455 63.200 -1.276 0.000 0.818 86 S HN 0.273 nan 8.310 nan 0.000 0.472 87 M N 1.017 120.296 119.600 -0.535 0.000 2.132 87 M HA 0.057 4.536 4.480 -0.001 0.000 0.263 87 M C 1.933 178.104 176.300 -0.214 0.000 1.065 87 M CA 1.015 56.078 55.300 -0.395 0.000 1.122 87 M CB -1.369 30.870 32.600 -0.602 0.000 1.365 87 M HN 0.243 nan 8.290 nan 0.000 0.411 88 L N -0.103 121.006 121.223 -0.190 0.000 2.079 88 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 88 L C 2.331 179.144 176.870 -0.094 0.000 1.081 88 L CA 1.757 56.528 54.840 -0.116 0.000 0.752 88 L CB -1.780 40.216 42.059 -0.105 0.000 0.896 88 L HN 0.331 nan 8.230 nan 0.000 0.433 89 T N -0.869 113.619 114.554 -0.110 0.000 2.737 89 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 89 T C 1.473 176.143 174.700 -0.050 0.000 1.038 89 T CA 1.197 63.252 62.100 -0.075 0.000 1.144 89 T CB -0.134 68.684 68.868 -0.083 0.000 0.866 89 T HN 0.246 nan 8.240 nan 0.000 0.434 90 D N 0.904 121.274 120.400 -0.050 0.000 2.190 90 D HA 0.002 4.642 4.640 -0.001 0.000 0.200 90 D C 1.370 177.659 176.300 -0.018 0.000 0.992 90 D CA 0.697 54.691 54.000 -0.010 0.000 0.854 90 D CB -0.217 40.594 40.800 0.018 0.000 0.936 90 D HN 0.352 nan 8.370 nan 0.000 0.462 91 L N -0.615 120.587 121.223 -0.034 0.000 2.822 91 L HA 0.123 4.463 4.340 -0.001 0.000 0.153 91 L C 1.199 178.055 176.870 -0.023 0.000 1.695 91 L CA -0.692 54.132 54.840 -0.026 0.000 2.336 91 L CB -0.253 41.788 42.059 -0.031 0.000 2.854 91 L HN 0.106 nan 8.230 nan 0.000 0.610 92 N N 0.000 118.687 118.700 -0.022 0.000 1.763 92 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 92 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 92 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 92 N HN 0.000 nan 8.380 nan 0.000 0.667