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 1kil_1_A DATA FIRST_RESID 28 DATA SEQUENCE SNRRLQQTQA QVDEVVDIMR VNVDKVLERD QKLSELDDRA DALQAGASQF DATA SEQUENCE ETSAAKLKRK YWWKN 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.600 174.600 -0.000 0.000 1.055 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 nan 63.200 nan 0.000 0.593 29 N N 0.032 118.732 118.700 -0.000 0.000 2.494 29 N HA -0.029 4.711 4.740 -0.001 0.000 0.182 29 N C 1.298 176.808 175.510 -0.000 0.000 1.076 29 N CA 0.395 53.445 53.050 -0.000 0.000 0.908 29 N CB -0.040 38.447 38.487 -0.000 0.000 0.967 29 N HN 0.566 nan 8.380 nan 0.000 0.449 30 R N 0.708 121.208 120.500 -0.000 0.000 2.249 30 R HA -0.019 4.321 4.340 -0.001 0.000 0.230 30 R C 1.576 177.876 176.300 -0.000 0.000 1.121 30 R CA 1.099 57.199 56.100 -0.000 0.000 0.997 30 R CB 0.066 30.366 30.300 -0.000 0.000 0.867 30 R HN 0.276 nan 8.270 nan 0.000 0.465 31 R N -1.950 118.550 120.500 -0.000 0.000 2.470 31 R HA 0.136 4.475 4.340 -0.001 0.000 0.210 31 R C 1.578 177.878 176.300 -0.000 0.000 0.873 31 R CA -0.235 55.865 56.100 -0.000 0.000 1.015 31 R CB -0.217 30.083 30.300 -0.000 0.000 1.348 31 R HN -0.007 nan 8.270 nan 0.000 0.650 32 L N 1.909 123.132 121.223 -0.000 0.000 2.027 32 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 32 L C 1.982 178.852 176.870 -0.000 0.000 1.074 32 L CA 1.934 56.774 54.840 -0.000 0.000 0.745 32 L CB -0.213 41.846 42.059 -0.000 0.000 0.898 32 L HN 0.119 nan 8.230 nan 0.000 0.433 33 Q N -1.210 118.590 119.800 -0.000 0.000 2.167 33 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 33 Q C 2.190 178.190 176.000 -0.000 0.000 0.970 33 Q CA 1.490 57.292 55.803 -0.000 0.000 0.855 33 Q CB -0.088 28.650 28.738 -0.000 0.000 0.911 33 Q HN 0.659 nan 8.270 nan 0.000 0.438 34 Q N -0.448 119.352 119.800 -0.000 0.000 2.079 34 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 34 Q C 2.017 178.017 176.000 -0.000 0.000 0.974 34 Q CA 1.591 57.394 55.803 -0.000 0.000 0.840 34 Q CB 0.014 28.752 28.738 -0.000 0.000 0.898 34 Q HN 0.304 nan 8.270 nan 0.000 0.430 35 T N 0.743 115.297 114.554 -0.000 0.000 2.777 35 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 35 T C 1.759 176.458 174.700 -0.000 0.000 1.040 35 T CA 1.523 63.623 62.100 -0.000 0.000 1.141 35 T CB -0.149 68.719 68.868 -0.000 0.000 0.868 35 T HN 0.220 nan 8.240 nan 0.000 0.444 36 Q N 1.491 121.291 119.800 -0.000 0.000 2.084 36 Q HA 0.030 4.370 4.340 -0.001 0.000 0.202 36 Q C 2.235 178.235 176.000 -0.000 0.000 0.978 36 Q CA 1.887 57.690 55.803 -0.000 0.000 0.844 36 Q CB -0.643 28.095 28.738 -0.000 0.000 0.898 36 Q HN 0.470 nan 8.270 nan 0.000 0.426 37 A N 0.819 123.639 122.820 -0.000 0.000 1.902 37 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 37 A C 2.017 179.601 177.584 -0.000 0.000 1.181 37 A CA 1.710 53.747 52.037 -0.000 0.000 0.623 37 A CB -0.894 18.106 19.000 -0.000 0.000 0.818 37 A HN 0.713 nan 8.150 nan 0.000 0.443 38 Q N -0.527 119.273 119.800 -0.000 0.000 2.488 38 Q HA 0.027 4.366 4.340 -0.001 0.000 0.211 38 Q C 1.249 177.249 176.000 -0.000 0.000 0.967 38 Q CA 1.357 57.160 55.803 -0.000 0.000 0.926 38 Q CB -0.152 28.585 28.738 -0.000 0.000 0.992 38 Q HN 0.329 nan 8.270 nan 0.000 0.506 39 V N 1.427 121.341 119.914 -0.000 0.000 2.575 39 V HA -0.130 3.989 4.120 -0.001 0.000 0.242 39 V C 1.495 177.589 176.094 -0.000 0.000 1.045 39 V CA 1.493 63.793 62.300 -0.000 0.000 1.065 39 V CB 0.042 31.865 31.823 -0.000 0.000 0.717 39 V HN 0.395 nan 8.190 nan 0.000 0.467 40 D N -0.070 120.330 120.400 -0.000 0.000 2.218 40 D HA -0.195 4.445 4.640 -0.001 0.000 0.204 40 D C 1.980 178.280 176.300 -0.000 0.000 0.976 40 D CA 1.187 55.187 54.000 -0.000 0.000 0.853 40 D CB 0.070 40.870 40.800 -0.000 0.000 0.939 40 D HN 0.573 nan 8.370 nan 0.000 0.481 41 E N 0.926 121.125 120.200 -0.000 0.000 2.028 41 E HA -0.119 4.231 4.350 -0.001 0.000 0.190 41 E C 2.082 178.682 176.600 -0.000 0.000 0.984 41 E CA 0.658 57.058 56.400 -0.000 0.000 0.800 41 E CB 0.237 29.937 29.700 -0.000 0.000 0.758 41 E HN -0.022 nan 8.360 nan 0.000 0.448 42 V N 1.022 120.936 119.914 -0.000 0.000 2.720 42 V HA -0.189 3.931 4.120 -0.001 0.000 0.256 42 V C 2.321 178.415 176.094 -0.000 0.000 1.082 42 V CA 1.017 63.316 62.300 -0.000 0.000 1.101 42 V CB -0.081 31.742 31.823 -0.000 0.000 0.693 42 V HN 0.190 nan 8.190 nan 0.000 0.479 43 V N -0.151 119.763 119.914 -0.000 0.000 2.407 43 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 43 V C 2.242 178.336 176.094 -0.000 0.000 1.041 43 V CA 1.815 64.115 62.300 -0.000 0.000 1.040 43 V CB -0.463 31.360 31.823 -0.000 0.000 0.671 43 V HN 0.506 nan 8.190 nan 0.000 0.455 44 D N 0.302 120.702 120.400 -0.000 0.000 2.117 44 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 44 D C 2.091 178.390 176.300 -0.000 0.000 0.982 44 D CA 1.327 55.327 54.000 -0.000 0.000 0.828 44 D CB -0.151 40.649 40.800 -0.000 0.000 0.967 44 D HN 0.371 nan 8.370 nan 0.000 0.464 45 I N 0.415 120.984 120.570 -0.000 0.000 2.226 45 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 45 I C 2.362 178.478 176.117 -0.000 0.000 1.100 45 I CA 0.790 62.090 61.300 -0.000 0.000 1.374 45 I CB -0.217 37.783 38.000 -0.000 0.000 1.057 45 I HN -0.003 nan 8.210 nan 0.000 0.413 46 M N -0.023 119.577 119.600 -0.000 0.000 2.319 46 M HA -0.136 4.344 4.480 -0.001 0.000 0.265 46 M C 2.379 178.678 176.300 -0.000 0.000 1.068 46 M CA 1.333 56.633 55.300 -0.000 0.000 1.118 46 M CB -0.999 31.601 32.600 -0.000 0.000 1.395 46 M HN 0.241 nan 8.290 nan 0.000 0.435 47 R N 0.033 120.533 120.500 -0.000 0.000 2.115 47 R HA -0.071 4.269 4.340 -0.001 0.000 0.230 47 R C 1.917 178.217 176.300 -0.000 0.000 1.111 47 R CA 0.940 57.039 56.100 -0.000 0.000 0.976 47 R CB 0.074 30.374 30.300 -0.000 0.000 0.870 47 R HN 0.153 nan 8.270 nan 0.000 0.445 48 V N 1.610 121.524 119.914 -0.000 0.000 2.379 48 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 48 V C 1.744 177.838 176.094 -0.001 0.000 1.044 48 V CA 1.710 64.010 62.300 -0.001 0.000 1.036 48 V CB -0.502 31.320 31.823 -0.001 0.000 0.664 48 V HN 0.400 nan 8.190 nan 0.000 0.453 49 N N 0.312 119.011 118.700 -0.001 0.000 2.120 49 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 49 N C 1.741 177.251 175.510 -0.000 0.000 1.024 49 N CA 1.379 54.429 53.050 -0.001 0.000 0.852 49 N CB -0.557 37.930 38.487 -0.000 0.000 1.003 49 N HN 0.334 nan 8.380 nan 0.000 0.424 50 V N 1.089 121.003 119.914 -0.000 0.000 2.490 50 V HA -0.203 3.917 4.120 -0.001 0.000 0.250 50 V C 1.909 178.003 176.094 -0.000 0.000 1.061 50 V CA 1.715 64.015 62.300 -0.000 0.000 1.064 50 V CB -0.542 31.281 31.823 -0.000 0.000 0.670 50 V HN 0.245 nan 8.190 nan 0.000 0.461 51 D N -0.034 120.366 120.400 -0.001 0.000 2.183 51 D HA -0.129 4.510 4.640 -0.001 0.000 0.203 51 D C 2.223 178.523 176.300 -0.001 0.000 0.969 51 D CA 1.128 55.127 54.000 -0.001 0.000 0.842 51 D CB -0.025 40.775 40.800 -0.001 0.000 0.957 51 D HN 0.364 nan 8.370 nan 0.000 0.484 52 K N -0.199 120.201 120.400 -0.001 0.000 2.103 52 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 52 K C 2.139 178.739 176.600 -0.001 0.000 1.052 52 K CA 1.252 57.538 56.287 -0.001 0.000 0.945 52 K CB -0.014 32.486 32.500 -0.001 0.000 0.722 52 K HN 0.206 nan 8.250 nan 0.000 0.443 53 V N -0.843 119.070 119.914 -0.001 0.000 2.970 53 V HA -0.070 4.050 4.120 -0.001 0.000 0.260 53 V C 1.703 177.797 176.094 -0.001 0.000 1.100 53 V CA 1.177 63.477 62.300 -0.001 0.000 1.122 53 V CB -0.660 31.163 31.823 -0.000 0.000 0.721 53 V HN 0.156 nan 8.190 nan 0.000 0.483 54 L N -0.157 121.065 121.223 -0.001 0.000 2.341 54 L HA 0.064 4.403 4.340 -0.001 0.000 0.214 54 L C 2.765 179.634 176.870 -0.001 0.000 1.115 54 L CA 1.165 56.005 54.840 -0.001 0.000 0.820 54 L CB -0.388 41.671 42.059 -0.001 0.000 0.944 54 L HN 0.351 nan 8.230 nan 0.000 0.452 55 E N 0.069 120.269 120.200 -0.001 0.000 2.076 55 E HA -0.200 4.150 4.350 -0.001 0.000 0.190 55 E C 2.135 178.734 176.600 -0.001 0.000 0.979 55 E CA 0.533 56.932 56.400 -0.001 0.000 0.807 55 E CB -0.011 29.689 29.700 -0.001 0.000 0.761 55 E HN 0.317 nan 8.360 nan 0.000 0.454 56 R N 1.332 121.832 120.500 -0.001 0.000 2.091 56 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 56 R C 2.133 178.433 176.300 -0.001 0.000 1.136 56 R CA 1.797 57.896 56.100 -0.001 0.000 0.959 56 R CB -0.131 30.169 30.300 -0.001 0.000 0.856 56 R HN 0.145 nan 8.270 nan 0.000 0.437 57 D N -0.128 120.271 120.400 -0.001 0.000 2.123 57 D HA -0.222 4.417 4.640 -0.001 0.000 0.196 57 D C 1.711 178.010 176.300 -0.001 0.000 0.992 57 D CA 1.324 55.323 54.000 -0.001 0.000 0.833 57 D CB 0.091 40.891 40.800 -0.000 0.000 0.954 57 D HN 0.401 nan 8.370 nan 0.000 0.455 58 Q N 0.064 119.863 119.800 -0.001 0.000 2.123 58 Q HA -0.098 4.242 4.340 -0.001 0.000 0.199 58 Q C 2.158 178.158 176.000 -0.001 0.000 0.966 58 Q CA 0.880 56.683 55.803 -0.001 0.000 0.845 58 Q CB 0.264 29.001 28.738 -0.001 0.000 0.907 58 Q HN 0.160 nan 8.270 nan 0.000 0.439 59 K N 0.131 120.530 120.400 -0.001 0.000 2.026 59 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 59 K C 2.087 178.686 176.600 -0.001 0.000 1.048 59 K CA 1.062 57.348 56.287 -0.002 0.000 0.929 59 K CB -0.084 32.415 32.500 -0.002 0.000 0.713 59 K HN 0.218 nan 8.250 nan 0.000 0.439 60 L N 0.612 121.835 121.223 -0.001 0.000 2.083 60 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 60 L C 2.634 179.503 176.870 -0.001 0.000 1.083 60 L CA 0.895 55.735 54.840 -0.001 0.000 0.752 60 L CB -0.368 41.691 42.059 -0.000 0.000 0.899 60 L HN 0.215 nan 8.230 nan 0.000 0.433 61 S N -0.449 115.251 115.700 -0.001 0.000 2.399 61 S HA -0.245 4.225 4.470 -0.001 0.000 0.231 61 S C 1.923 176.523 174.600 -0.001 0.000 1.022 61 S CA 1.626 59.826 58.200 -0.000 0.000 0.983 61 S CB -0.059 63.141 63.200 -0.000 0.000 0.803 61 S HN 0.488 nan 8.310 nan 0.000 0.480 62 E N -0.203 119.997 120.200 -0.001 0.000 2.107 62 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 62 E C 2.026 178.624 176.600 -0.002 0.000 0.982 62 E CA 0.906 57.305 56.400 -0.002 0.000 0.809 62 E CB -0.192 29.506 29.700 -0.002 0.000 0.756 62 E HN 0.476 nan 8.360 nan 0.000 0.459 63 L N 1.450 122.672 121.223 -0.002 0.000 2.156 63 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 63 L C 1.811 178.681 176.870 -0.001 0.000 1.095 63 L CA 1.896 56.735 54.840 -0.002 0.000 0.770 63 L CB -0.343 41.715 42.059 -0.001 0.000 0.914 63 L HN 0.109 nan 8.230 nan 0.000 0.439 64 D N -0.810 119.590 120.400 -0.000 0.000 2.178 64 D HA -0.227 4.413 4.640 -0.001 0.000 0.202 64 D C 1.807 178.107 176.300 0.001 0.000 0.974 64 D CA 1.196 55.197 54.000 0.001 0.000 0.841 64 D CB -0.004 40.796 40.800 0.001 0.000 0.953 64 D HN 0.492 nan 8.370 nan 0.000 0.478 65 D N -0.125 120.275 120.400 0.000 0.000 2.091 65 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 65 D C 2.136 178.436 176.300 -0.000 0.000 0.980 65 D CA 0.898 54.898 54.000 0.000 0.000 0.831 65 D CB -0.082 40.718 40.800 -0.000 0.000 0.987 65 D HN 0.090 nan 8.370 nan 0.000 0.460 66 R N 0.099 120.598 120.500 -0.001 0.000 2.091 66 R HA -0.076 4.264 4.340 -0.001 0.000 0.238 66 R C 2.355 178.654 176.300 -0.001 0.000 1.136 66 R CA 1.474 57.573 56.100 -0.002 0.000 0.959 66 R CB -0.378 29.919 30.300 -0.004 0.000 0.856 66 R HN 0.190 nan 8.270 nan 0.000 0.437 67 A N 0.562 123.382 122.820 0.000 0.000 2.015 67 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 67 A C 1.672 179.258 177.584 0.004 0.000 1.163 67 A CA 1.698 53.736 52.037 0.002 0.000 0.646 67 A CB -0.305 18.696 19.000 0.002 0.000 0.806 67 A HN 0.354 nan 8.150 nan 0.000 0.448 68 D N -0.591 119.811 120.400 0.004 0.000 2.194 68 D HA 0.100 4.740 4.640 -0.001 0.000 0.204 68 D C 1.980 178.284 176.300 0.006 0.000 0.964 68 D CA 1.107 55.110 54.000 0.005 0.000 0.846 68 D CB -0.090 40.713 40.800 0.004 0.000 0.962 68 D HN 0.315 nan 8.370 nan 0.000 0.490 69 A N 0.109 122.931 122.820 0.004 0.000 1.898 69 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 69 A C 2.073 179.660 177.584 0.006 0.000 1.181 69 A CA 0.886 52.926 52.037 0.004 0.000 0.620 69 A CB -0.848 18.152 19.000 0.000 0.000 0.819 69 A HN 0.365 nan 8.150 nan 0.000 0.442 70 L N -0.313 120.913 121.223 0.004 0.000 2.012 70 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 70 L C 2.525 179.404 176.870 0.016 0.000 1.073 70 L CA 2.524 57.367 54.840 0.005 0.000 0.748 70 L CB -0.564 41.497 42.059 0.002 0.000 0.891 70 L HN 0.524 nan 8.230 nan 0.000 0.431 71 Q N -0.568 119.242 119.800 0.017 0.000 2.119 71 Q HA -0.166 4.174 4.340 -0.001 0.000 0.201 71 Q C 2.081 178.097 176.000 0.027 0.000 0.972 71 Q CA 1.782 57.598 55.803 0.022 0.000 0.847 71 Q CB -0.120 28.628 28.738 0.016 0.000 0.903 71 Q HN 0.637 nan 8.270 nan 0.000 0.433 72 A N 0.104 122.937 122.820 0.022 0.000 1.898 72 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 72 A C 2.306 179.910 177.584 0.034 0.000 1.181 72 A CA 1.595 53.646 52.037 0.024 0.000 0.620 72 A CB -1.054 17.956 19.000 0.017 0.000 0.819 72 A HN 0.524 nan 8.150 nan 0.000 0.442 73 G N -0.695 108.124 108.800 0.031 0.000 2.422 73 G HA2 0.081 4.041 3.960 -0.001 0.000 0.218 73 G HA3 0.081 4.041 3.960 -0.001 0.000 0.218 73 G C 1.640 176.588 174.900 0.080 0.000 1.140 73 G CA 1.248 46.372 45.100 0.040 0.000 0.775 73 G HN 0.749 nan 8.290 nan 0.000 0.545 74 A N 0.423 123.293 122.820 0.082 0.000 1.929 74 A HA 0.093 4.412 4.320 -0.001 0.000 0.216 74 A C 2.576 180.244 177.584 0.140 0.000 1.176 74 A CA 2.005 54.125 52.037 0.140 0.000 0.628 74 A CB -0.653 18.406 19.000 0.098 0.000 0.816 74 A HN 0.356 nan 8.150 nan 0.000 0.444 75 S N -0.750 115.000 115.700 0.083 0.000 2.356 75 S HA -0.253 4.216 4.470 -0.001 0.000 0.223 75 S C 2.248 176.884 174.600 0.059 0.000 1.032 75 S CA 1.814 60.047 58.200 0.055 0.000 1.005 75 S CB -0.332 62.890 63.200 0.037 0.000 0.867 75 S HN 0.710 nan 8.310 nan 0.000 0.449 76 Q N -0.955 118.892 119.800 0.079 0.000 2.119 76 Q HA -0.138 4.201 4.340 -0.001 0.000 0.201 76 Q C 1.922 178.000 176.000 0.130 0.000 0.972 76 Q CA 1.562 57.414 55.803 0.082 0.000 0.847 76 Q CB -0.349 28.434 28.738 0.076 0.000 0.903 76 Q HN 0.633 nan 8.270 nan 0.000 0.433 77 F N 1.892 121.841 119.950 -0.001 0.000 2.171 77 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 77 F C 2.132 177.930 175.800 -0.003 0.000 1.090 77 F CA 1.679 59.677 58.000 -0.003 0.000 1.293 77 F CB -0.281 38.715 39.000 -0.006 0.000 1.013 77 F HN 0.156 nan 8.300 nan 0.000 0.486 78 E N -0.238 119.890 120.200 -0.120 0.000 2.153 78 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 78 E C 1.955 178.455 176.600 -0.166 0.000 0.988 78 E CA 1.642 57.907 56.400 -0.224 0.000 0.811 78 E CB -0.270 29.378 29.700 -0.087 0.000 0.746 78 E HN 0.394 nan 8.360 nan 0.000 0.466 79 T N 0.028 114.535 114.554 -0.079 0.000 2.896 79 T HA -0.022 4.328 4.350 -0.001 0.000 0.263 79 T C 2.008 176.673 174.700 -0.058 0.000 1.050 79 T CA 1.119 63.188 62.100 -0.051 0.000 1.140 79 T CB -0.040 68.821 68.868 -0.011 0.000 0.877 79 T HN 0.076 nan 8.240 nan 0.000 0.457 80 S N 1.388 117.054 115.700 -0.057 0.000 2.368 80 S HA 0.008 4.478 4.470 -0.001 0.000 0.224 80 S C 2.561 177.103 174.600 -0.096 0.000 1.029 80 S CA 0.928 59.109 58.200 -0.031 0.000 0.988 80 S CB -0.464 62.769 63.200 0.055 0.000 0.838 80 S HN 0.569 nan 8.310 nan 0.000 0.462 81 A N 1.763 124.428 122.820 -0.258 0.000 1.877 81 A HA 0.058 4.378 4.320 -0.001 0.000 0.216 81 A C 2.376 179.866 177.584 -0.156 0.000 1.186 81 A CA 1.787 53.650 52.037 -0.290 0.000 0.620 81 A CB -1.202 17.471 19.000 -0.543 0.000 0.822 81 A HN 0.516 nan 8.150 nan 0.000 0.443 82 A N -0.350 122.389 122.820 -0.135 0.000 1.940 82 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 82 A C 2.127 179.691 177.584 -0.033 0.000 1.176 82 A CA 2.018 54.011 52.037 -0.074 0.000 0.631 82 A CB -0.431 18.533 19.000 -0.061 0.000 0.814 82 A HN 0.572 nan 8.150 nan 0.000 0.446 83 K N -1.195 119.191 120.400 -0.024 0.000 2.062 83 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 83 K C 1.897 178.520 176.600 0.037 0.000 1.051 83 K CA 1.131 57.424 56.287 0.010 0.000 0.941 83 K CB -0.298 32.211 32.500 0.015 0.000 0.719 83 K HN 0.355 nan 8.250 nan 0.000 0.440 84 L N 2.048 123.290 121.223 0.032 0.000 2.046 84 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 84 L C 1.707 178.633 176.870 0.092 0.000 1.077 84 L CA 1.833 56.725 54.840 0.087 0.000 0.747 84 L CB -0.170 41.899 42.059 0.016 0.000 0.896 84 L HN 0.016 nan 8.230 nan 0.000 0.432 85 K N -1.087 119.323 120.400 0.017 0.000 2.097 85 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 85 K C 2.128 178.764 176.600 0.060 0.000 1.050 85 K CA 1.246 57.538 56.287 0.008 0.000 0.938 85 K CB -0.155 32.335 32.500 -0.017 0.000 0.718 85 K HN 0.332 nan 8.250 nan 0.000 0.442 86 R N 1.007 121.550 120.500 0.071 0.000 2.075 86 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 86 R C 2.317 178.725 176.300 0.181 0.000 1.126 86 R CA 1.200 57.370 56.100 0.117 0.000 0.963 86 R CB -0.153 30.184 30.300 0.062 0.000 0.858 86 R HN 0.122 nan 8.270 nan 0.000 0.435 87 K N 0.474 120.925 120.400 0.085 0.000 2.026 87 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 87 K C 0.125 176.518 176.600 -0.346 0.000 1.048 87 K CA 1.317 57.582 56.287 -0.037 0.000 0.929 87 K CB 0.059 32.496 32.500 -0.106 0.000 0.713 87 K HN 0.095 nan 8.250 nan 0.000 0.439 88 Y N 1.255 121.319 120.300 -0.395 0.000 2.827 88 Y HA 0.113 4.662 4.550 -0.002 0.000 0.373 88 Y C 0.310 175.621 175.900 -0.981 0.000 1.198 88 Y CA -1.108 56.286 58.100 -1.175 0.000 1.589 88 Y CB -0.361 37.546 38.460 -0.922 0.000 1.682 88 Y HN 0.254 nan 8.280 nan 0.000 0.506 89 W N -0.710 120.364 121.300 -0.377 0.000 2.721 89 W HA -0.107 4.553 4.660 0.000 0.000 0.245 89 W C 0.328 176.875 176.519 0.046 0.000 1.276 89 W CA 0.199 57.499 57.345 -0.075 0.000 1.342 89 W CB -1.083 28.417 29.460 0.067 0.000 1.135 89 W HN 0.703 nan 8.180 nan 0.000 0.654 90 W N 1.546 122.582 121.300 -0.440 0.000 3.278 90 W HA 0.444 5.104 4.660 0.000 0.000 0.308 90 W C 0.278 176.717 176.519 -0.133 0.000 1.253 90 W CA -0.638 56.510 57.345 -0.329 0.000 1.759 90 W CB -0.478 28.596 29.460 -0.643 0.000 1.093 90 W HN -0.470 nan 8.180 nan 0.000 0.648 91 K N 2.301 122.449 120.400 -0.421 0.000 2.183 91 K HA 0.235 4.555 4.320 -0.001 0.000 0.274 91 K C -0.429 176.104 176.600 -0.112 0.000 1.009 91 K CA -0.537 55.599 56.287 -0.252 0.000 0.888 91 K CB 1.104 33.384 32.500 -0.366 0.000 1.078 91 K HN 0.082 nan 8.250 nan 0.000 0.459 92 N N 0.000 118.671 118.700 -0.048 0.000 0.000 92 N HA 0.000 4.740 4.740 -0.001 0.000 0.000 92 N CA 0.000 53.037 53.050 -0.021 0.000 0.000 92 N CB 0.000 38.488 38.487 0.002 0.000 0.000 92 N HN 0.000 nan 8.380 nan 0.000 0.000