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 2oxl_1_B DATA FIRST_RESID 25 DATA SEQUENCE NLLEEESAVL GQAVTNLXLS GDNVNNKNII LSLIHSLETT SDILKADVIR DATA SEQUENCE KTLEIVLRYT AD 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.508 175.510 -0.003 0.000 1.280 25 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 25 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 26 L N 3.031 124.253 121.223 -0.002 0.000 2.540 26 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 26 L C 1.289 178.157 176.870 -0.003 0.000 1.212 26 L CA 0.836 55.675 54.840 -0.002 0.000 0.893 26 L CB -0.256 41.803 42.059 -0.000 0.000 1.138 26 L HN 0.736 nan 8.230 nan 0.000 0.491 27 L N 2.056 123.277 121.223 -0.003 0.000 5.081 27 L HA -0.329 4.011 4.340 -0.000 0.000 0.423 27 L C 1.691 178.556 176.870 -0.008 0.000 1.019 27 L CA 1.093 55.929 54.840 -0.006 0.000 1.223 27 L CB -1.518 40.537 42.059 -0.007 0.000 1.940 27 L HN 0.830 nan 8.230 nan 0.000 0.675 28 E N 1.196 121.392 120.200 -0.007 0.000 2.051 28 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 28 E C 1.698 178.293 176.600 -0.008 0.000 0.991 28 E CA 1.811 58.207 56.400 -0.007 0.000 0.799 28 E CB 0.080 29.777 29.700 -0.006 0.000 0.748 28 E HN 0.656 nan 8.360 nan 0.000 0.449 29 E N -0.050 120.147 120.200 -0.006 0.000 2.152 29 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 29 E C 1.999 178.595 176.600 -0.007 0.000 0.983 29 E CA 0.813 57.209 56.400 -0.006 0.000 0.818 29 E CB 0.047 29.744 29.700 -0.005 0.000 0.758 29 E HN 0.230 nan 8.360 nan 0.000 0.467 30 E N 0.771 120.966 120.200 -0.007 0.000 2.072 30 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 30 E C 2.139 178.732 176.600 -0.012 0.000 0.985 30 E CA 0.789 57.184 56.400 -0.008 0.000 0.801 30 E CB -0.237 29.459 29.700 -0.007 0.000 0.750 30 E HN -0.042 nan 8.360 nan 0.000 0.452 31 S N 0.123 115.814 115.700 -0.015 0.000 2.372 31 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 31 S C 2.008 176.598 174.600 -0.017 0.000 1.044 31 S CA 1.345 59.533 58.200 -0.020 0.000 1.050 31 S CB -0.433 62.755 63.200 -0.019 0.000 0.901 31 S HN 0.445 nan 8.310 nan 0.000 0.447 32 A N 0.512 123.325 122.820 -0.012 0.000 1.930 32 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 32 A C 2.320 179.899 177.584 -0.008 0.000 1.175 32 A CA 1.402 53.433 52.037 -0.010 0.000 0.627 32 A CB -0.751 18.244 19.000 -0.007 0.000 0.815 32 A HN 0.362 nan 8.150 nan 0.000 0.443 33 V N -0.254 119.656 119.914 -0.007 0.000 2.343 33 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 33 V C 2.488 178.580 176.094 -0.004 0.000 1.051 33 V CA 1.936 64.234 62.300 -0.004 0.000 1.036 33 V CB -0.681 31.141 31.823 -0.003 0.000 0.654 33 V HN 0.602 nan 8.190 nan 0.000 0.451 34 L N 1.328 122.545 121.223 -0.010 0.000 2.056 34 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 34 L C 2.339 179.200 176.870 -0.016 0.000 1.078 34 L CA 2.426 57.256 54.840 -0.015 0.000 0.749 34 L CB -1.369 40.673 42.059 -0.029 0.000 0.901 34 L HN 0.257 nan 8.230 nan 0.000 0.433 35 G N -1.330 107.460 108.800 -0.017 0.000 2.422 35 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 35 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 35 G C 1.510 176.405 174.900 -0.008 0.000 1.146 35 G CA 0.865 45.956 45.100 -0.015 0.000 0.769 35 G HN 0.467 nan 8.290 nan 0.000 0.547 36 Q N 0.719 120.517 119.800 -0.004 0.000 2.119 36 Q HA 0.154 4.494 4.340 -0.000 0.000 0.201 36 Q C 2.658 178.662 176.000 0.006 0.000 0.972 36 Q CA 1.783 57.588 55.803 0.002 0.000 0.847 36 Q CB -0.605 28.136 28.738 0.005 0.000 0.903 36 Q HN 0.368 nan 8.270 nan 0.000 0.433 37 A N -0.722 122.102 122.820 0.007 0.000 1.902 37 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 37 A C 2.252 179.839 177.584 0.006 0.000 1.181 37 A CA 1.582 53.626 52.037 0.012 0.000 0.623 37 A CB -0.797 18.211 19.000 0.013 0.000 0.818 37 A HN 0.258 nan 8.150 nan 0.000 0.443 38 V N 0.616 120.529 119.914 -0.001 0.000 2.261 38 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 38 V C 3.083 179.176 176.094 -0.002 0.000 1.047 38 V CA 2.560 64.858 62.300 -0.004 0.000 1.015 38 V CB -1.504 30.312 31.823 -0.012 0.000 0.642 38 V HN 0.848 nan 8.190 nan 0.000 0.446 39 T N -1.198 113.355 114.554 -0.002 0.000 2.759 39 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 39 T C 1.745 176.446 174.700 0.001 0.000 1.042 39 T CA 1.861 63.960 62.100 -0.001 0.000 1.140 39 T CB -0.569 68.298 68.868 -0.001 0.000 0.864 39 T HN 0.393 nan 8.240 nan 0.000 0.455 40 N N 1.431 120.133 118.700 0.004 0.000 2.120 40 N HA 0.109 4.849 4.740 -0.000 0.000 0.188 40 N C 1.021 176.531 175.510 0.001 0.000 1.024 40 N CA 0.487 53.541 53.050 0.006 0.000 0.852 40 N CB -0.764 37.731 38.487 0.014 0.000 1.003 40 N HN 0.475 nan 8.380 nan 0.000 0.424 44 S N 0.032 115.728 115.700 -0.006 0.000 2.593 44 S HA 0.414 4.883 4.470 -0.000 0.000 0.217 44 S C 1.435 176.030 174.600 -0.008 0.000 0.966 44 S CA 0.508 58.702 58.200 -0.009 0.000 0.914 44 S CB -0.060 63.131 63.200 -0.015 0.000 0.776 44 S HN 0.879 nan 8.310 nan 0.000 0.523 45 G N 1.334 110.131 108.800 -0.006 0.000 2.221 45 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.265 45 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.265 45 G C -0.423 174.474 174.900 -0.005 0.000 1.041 45 G CA 0.260 45.357 45.100 -0.005 0.000 0.807 45 G HN 0.570 nan 8.290 nan 0.000 0.502 46 D N -0.287 120.110 120.400 -0.005 0.000 2.332 46 D HA 0.264 4.904 4.640 -0.000 0.000 0.252 46 D C 0.653 176.952 176.300 -0.001 0.000 1.050 46 D CA -0.599 53.398 54.000 -0.005 0.000 0.970 46 D CB 0.632 41.428 40.800 -0.008 0.000 1.141 46 D HN 0.340 nan 8.370 nan 0.000 0.485 47 N N -0.578 118.122 118.700 0.001 0.000 2.492 47 N HA 0.128 4.868 4.740 -0.000 0.000 0.260 47 N C -0.555 174.958 175.510 0.006 0.000 1.215 47 N CA -0.226 52.826 53.050 0.004 0.000 0.923 47 N CB 1.026 39.516 38.487 0.006 0.000 1.092 47 N HN 0.058 nan 8.380 nan 0.000 0.448 48 V N 2.962 122.880 119.914 0.008 0.000 2.339 48 V HA 0.233 4.353 4.120 -0.000 0.000 0.261 48 V C -0.220 175.885 176.094 0.018 0.000 1.058 48 V CA -0.408 61.898 62.300 0.010 0.000 0.897 48 V CB -0.809 31.017 31.823 0.006 0.000 1.052 48 V HN 0.828 nan 8.190 nan 0.000 0.480 49 N N 2.572 121.286 118.700 0.023 0.000 2.902 49 N HA 0.312 5.052 4.740 -0.000 0.000 0.268 49 N C 0.260 175.797 175.510 0.044 0.000 1.450 49 N CA -0.968 52.103 53.050 0.035 0.000 0.819 49 N CB 0.660 39.164 38.487 0.029 0.000 1.540 49 N HN 0.102 nan 8.380 nan 0.000 0.545 50 N N -0.099 118.638 118.700 0.062 0.000 2.069 50 N HA -0.203 4.536 4.740 -0.000 0.000 0.191 50 N C 1.253 176.793 175.510 0.049 0.000 1.031 50 N CA 1.425 54.520 53.050 0.074 0.000 0.852 50 N CB -0.020 38.520 38.487 0.087 0.000 1.018 50 N HN 0.657 nan 8.380 nan 0.000 0.423 51 K N 0.906 121.328 120.400 0.035 0.000 2.020 51 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 51 K C 1.308 177.922 176.600 0.024 0.000 1.050 51 K CA 1.599 57.901 56.287 0.026 0.000 0.929 51 K CB -0.011 32.500 32.500 0.018 0.000 0.714 51 K HN 0.146 nan 8.250 nan 0.000 0.443 52 N N 0.710 119.423 118.700 0.020 0.000 2.270 52 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 52 N C 1.875 177.396 175.510 0.019 0.000 1.016 52 N CA 1.088 54.146 53.050 0.015 0.000 0.870 52 N CB -0.155 38.337 38.487 0.009 0.000 0.979 52 N HN 0.276 nan 8.380 nan 0.000 0.431 53 I N 0.839 121.423 120.570 0.024 0.000 2.179 53 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 53 I C 1.951 178.086 176.117 0.031 0.000 1.088 53 I CA 0.879 62.194 61.300 0.025 0.000 1.357 53 I CB -0.187 37.827 38.000 0.024 0.000 1.051 53 I HN 0.020 nan 8.210 nan 0.000 0.409 54 I N 0.434 121.025 120.570 0.035 0.000 2.163 54 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 54 I C 2.458 178.597 176.117 0.037 0.000 1.085 54 I CA 1.616 62.937 61.300 0.036 0.000 1.347 54 I CB -0.364 37.658 38.000 0.036 0.000 1.044 54 I HN 0.198 nan 8.210 nan 0.000 0.408 55 L N -0.234 121.010 121.223 0.034 0.000 2.083 55 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 55 L C 2.673 179.579 176.870 0.060 0.000 1.083 55 L CA 1.216 56.079 54.840 0.039 0.000 0.752 55 L CB -0.542 41.530 42.059 0.021 0.000 0.899 55 L HN 0.210 nan 8.230 nan 0.000 0.433 56 S N 0.020 115.750 115.700 0.050 0.000 2.368 56 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 56 S C 1.962 176.617 174.600 0.092 0.000 1.030 56 S CA 1.173 59.416 58.200 0.071 0.000 0.999 56 S CB -0.256 62.969 63.200 0.042 0.000 0.844 56 S HN 0.286 nan 8.310 nan 0.000 0.459 57 L N 0.799 122.058 121.223 0.058 0.000 2.056 57 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 57 L C 2.209 179.105 176.870 0.043 0.000 1.078 57 L CA 1.089 55.955 54.840 0.043 0.000 0.749 57 L CB -0.549 41.528 42.059 0.029 0.000 0.901 57 L HN 0.285 nan 8.230 nan 0.000 0.433 58 I N -0.841 119.761 120.570 0.053 0.000 2.226 58 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 58 I C 2.627 178.781 176.117 0.061 0.000 1.100 58 I CA 1.342 62.670 61.300 0.047 0.000 1.374 58 I CB -0.376 37.653 38.000 0.048 0.000 1.057 58 I HN 0.295 nan 8.210 nan 0.000 0.413 59 H N 0.709 119.781 119.070 0.004 0.000 2.352 59 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 59 H C 2.364 177.693 175.328 0.002 0.000 1.097 59 H CA 2.095 58.145 56.048 0.003 0.000 1.311 59 H CB -0.025 29.738 29.762 0.003 0.000 1.377 59 H HN 0.141 nan 8.280 nan 0.000 0.504 60 S N -0.044 115.625 115.700 -0.051 0.000 2.368 60 S HA -0.126 4.343 4.470 -0.000 0.000 0.225 60 S C 2.106 176.642 174.600 -0.106 0.000 1.030 60 S CA 1.114 59.256 58.200 -0.097 0.000 0.999 60 S CB -0.447 62.748 63.200 -0.009 0.000 0.844 60 S HN 0.366 nan 8.310 nan 0.000 0.459 61 L N 2.298 123.484 121.223 -0.061 0.000 2.046 61 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 61 L C 2.069 178.899 176.870 -0.067 0.000 1.077 61 L CA 1.805 56.617 54.840 -0.047 0.000 0.747 61 L CB -0.649 41.398 42.059 -0.020 0.000 0.896 61 L HN 0.146 nan 8.230 nan 0.000 0.432 62 E N -0.860 119.286 120.200 -0.089 0.000 2.268 62 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 62 E C 1.724 178.248 176.600 -0.127 0.000 0.995 62 E CA 1.364 57.711 56.400 -0.088 0.000 0.836 62 E CB -0.303 29.360 29.700 -0.062 0.000 0.763 62 E HN 0.712 nan 8.360 nan 0.000 0.491 63 T N -2.036 112.397 114.554 -0.201 0.000 3.105 63 T HA 0.137 4.487 4.350 -0.000 0.000 0.253 63 T C 0.599 175.234 174.700 -0.108 0.000 1.047 63 T CA -0.317 61.673 62.100 -0.184 0.000 0.944 63 T CB 0.218 68.900 68.868 -0.310 0.000 1.016 63 T HN -0.229 nan 8.240 nan 0.000 0.544 64 T N 2.061 116.565 114.554 -0.084 0.000 2.794 64 T HA 0.472 4.821 4.350 -0.000 0.000 0.280 64 T C 0.999 175.676 174.700 -0.039 0.000 0.987 64 T CA -0.496 61.572 62.100 -0.052 0.000 0.993 64 T CB 1.716 70.558 68.868 -0.043 0.000 0.939 64 T HN 0.332 nan 8.240 nan 0.000 0.449 65 S N 0.813 116.496 115.700 -0.029 0.000 2.523 65 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 65 S C 0.390 174.980 174.600 -0.017 0.000 0.996 65 S CA -0.398 57.789 58.200 -0.022 0.000 0.921 65 S CB 0.110 63.298 63.200 -0.018 0.000 0.829 65 S HN 0.685 nan 8.310 nan 0.000 0.495 66 D N 2.716 123.106 120.400 -0.017 0.000 2.336 66 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 66 D C 1.388 177.680 176.300 -0.012 0.000 1.213 66 D CA -0.388 53.605 54.000 -0.013 0.000 0.870 66 D CB 0.785 41.578 40.800 -0.012 0.000 1.076 66 D HN 0.472 nan 8.370 nan 0.000 0.483 67 I N 1.441 122.005 120.570 -0.010 0.000 2.614 67 I HA -0.183 3.986 4.170 -0.000 0.000 0.258 67 I C 1.536 177.648 176.117 -0.008 0.000 1.189 67 I CA 0.584 61.879 61.300 -0.009 0.000 1.462 67 I CB -0.059 37.937 38.000 -0.007 0.000 1.092 67 I HN 0.283 nan 8.210 nan 0.000 0.442 68 L N 0.906 122.124 121.223 -0.007 0.000 2.095 68 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 68 L C 2.689 179.555 176.870 -0.007 0.000 1.080 68 L CA 1.338 56.174 54.840 -0.006 0.000 0.759 68 L CB -0.607 41.449 42.059 -0.005 0.000 0.914 68 L HN 0.155 nan 8.230 nan 0.000 0.439 69 K N 0.449 120.844 120.400 -0.008 0.000 2.057 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 69 K C 2.280 178.873 176.600 -0.011 0.000 1.049 69 K CA 1.320 57.601 56.287 -0.010 0.000 0.931 69 K CB -0.298 32.195 32.500 -0.012 0.000 0.714 69 K HN 0.254 nan 8.250 nan 0.000 0.440 70 A N 1.806 124.619 122.820 -0.013 0.000 1.917 70 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 70 A C 1.886 179.465 177.584 -0.008 0.000 1.182 70 A CA 2.271 54.300 52.037 -0.013 0.000 0.633 70 A CB -0.729 18.263 19.000 -0.014 0.000 0.819 70 A HN 0.411 nan 8.150 nan 0.000 0.448 71 D N -0.619 119.777 120.400 -0.006 0.000 2.123 71 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 71 D C 1.744 178.042 176.300 -0.003 0.000 0.992 71 D CA 1.643 55.640 54.000 -0.004 0.000 0.833 71 D CB -0.102 40.697 40.800 -0.003 0.000 0.954 71 D HN 0.169 nan 8.370 nan 0.000 0.455 72 V N 0.500 120.412 119.914 -0.004 0.000 2.295 72 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 72 V C 2.532 178.624 176.094 -0.003 0.000 1.049 72 V CA 1.511 63.809 62.300 -0.003 0.000 1.024 72 V CB -0.486 31.335 31.823 -0.004 0.000 0.648 72 V HN 0.316 nan 8.190 nan 0.000 0.447 73 I N -0.412 120.155 120.570 -0.004 0.000 2.226 73 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 73 I C 2.739 178.856 176.117 0.001 0.000 1.100 73 I CA 1.688 62.987 61.300 -0.002 0.000 1.374 73 I CB -0.482 37.514 38.000 -0.007 0.000 1.057 73 I HN 0.172 nan 8.210 nan 0.000 0.413 74 R N 1.037 121.537 120.500 0.000 0.000 2.081 74 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 74 R C 2.303 178.606 176.300 0.006 0.000 1.131 74 R CA 1.295 57.397 56.100 0.003 0.000 0.960 74 R CB 0.042 30.343 30.300 0.001 0.000 0.856 74 R HN 0.148 nan 8.270 nan 0.000 0.436 75 K N -0.443 119.959 120.400 0.004 0.000 2.097 75 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 75 K C 2.000 178.604 176.600 0.008 0.000 1.050 75 K CA 1.645 57.936 56.287 0.006 0.000 0.938 75 K CB -0.408 32.094 32.500 0.004 0.000 0.718 75 K HN 0.231 nan 8.250 nan 0.000 0.442 76 T N 2.268 116.825 114.554 0.005 0.000 2.777 76 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 76 T C 1.831 176.539 174.700 0.013 0.000 1.040 76 T CA 0.850 62.953 62.100 0.005 0.000 1.141 76 T CB -0.246 68.623 68.868 0.001 0.000 0.868 76 T HN 0.033 nan 8.240 nan 0.000 0.444 77 L N 1.577 122.809 121.223 0.015 0.000 2.042 77 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 77 L C 2.472 179.358 176.870 0.027 0.000 1.076 77 L CA 1.942 56.795 54.840 0.021 0.000 0.749 77 L CB -0.734 41.336 42.059 0.018 0.000 0.893 77 L HN 0.322 nan 8.230 nan 0.000 0.432 78 E N -0.487 119.727 120.200 0.022 0.000 2.077 78 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 78 E C 2.257 178.879 176.600 0.037 0.000 0.989 78 E CA 1.805 58.220 56.400 0.026 0.000 0.800 78 E CB -0.273 29.438 29.700 0.019 0.000 0.746 78 E HN 0.620 nan 8.360 nan 0.000 0.452 79 I N 0.423 121.014 120.570 0.035 0.000 2.226 79 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 79 I C 2.368 178.533 176.117 0.081 0.000 1.100 79 I CA 0.781 62.108 61.300 0.047 0.000 1.374 79 I CB -0.091 37.923 38.000 0.023 0.000 1.057 79 I HN 0.080 nan 8.210 nan 0.000 0.413 80 V N 0.782 120.736 119.914 0.067 0.000 2.358 80 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 80 V C 2.354 178.531 176.094 0.138 0.000 1.047 80 V CA 1.609 63.973 62.300 0.107 0.000 1.035 80 V CB -0.503 31.360 31.823 0.067 0.000 0.658 80 V HN 0.358 nan 8.190 nan 0.000 0.452 81 L N -0.482 120.791 121.223 0.082 0.000 2.042 81 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 81 L C 2.799 179.701 176.870 0.054 0.000 1.076 81 L CA 1.819 56.694 54.840 0.059 0.000 0.749 81 L CB -0.561 41.520 42.059 0.037 0.000 0.893 81 L HN 0.256 nan 8.230 nan 0.000 0.432 82 R N -1.339 119.200 120.500 0.065 0.000 2.073 82 R HA -0.179 4.161 4.340 -0.000 0.000 0.229 82 R C 2.309 178.646 176.300 0.061 0.000 1.120 82 R CA 1.460 57.591 56.100 0.051 0.000 0.967 82 R CB -0.568 29.762 30.300 0.050 0.000 0.862 82 R HN 0.293 nan 8.270 nan 0.000 0.436 83 Y N 1.907 122.209 120.300 0.002 0.000 2.145 83 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 83 Y C 2.161 178.063 175.900 0.002 0.000 1.145 83 Y CA 1.910 60.011 58.100 0.002 0.000 1.148 83 Y CB -0.415 38.046 38.460 0.002 0.000 0.981 83 Y HN -0.114 nan 8.280 nan 0.000 0.507 84 T N 0.851 115.368 114.554 -0.062 0.000 2.708 84 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 84 T C 2.107 176.715 174.700 -0.154 0.000 1.037 84 T CA 1.625 63.648 62.100 -0.129 0.000 1.146 84 T CB -0.809 68.075 68.868 0.028 0.000 0.865 84 T HN 0.516 nan 8.240 nan 0.000 0.435 85 A N 0.686 123.454 122.820 -0.085 0.000 1.972 85 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 85 A C 0.930 178.456 177.584 -0.096 0.000 1.169 85 A CA 1.549 53.545 52.037 -0.069 0.000 0.635 85 A CB -0.562 18.418 19.000 -0.033 0.000 0.810 85 A HN 0.700 nan 8.150 nan 0.000 0.446 86 D N 0.000 120.320 120.400 -0.134 0.000 0.000 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 86 D CA 0.000 53.912 54.000 -0.147 0.000 0.000 86 D CB 0.000 40.709 40.800 -0.152 0.000 0.000 86 D HN 0.000 nan 8.370 nan 0.000 0.000