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 1k1f_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDPVGFAEAW KAQFPDSEPP RXELRSVGDI EQELERAKAS IRRLEQEVNQ DATA SEQUENCE ERFRXIYLQT LLAKEK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.139 176.094 0.075 0.000 1.182 2 V CA 0.000 62.349 62.300 0.082 0.000 1.235 2 V CB 0.000 31.902 31.823 0.132 0.000 1.184 3 D N 5.535 125.982 120.400 0.078 0.000 2.478 3 D HA 0.376 5.015 4.640 -0.000 0.000 0.274 3 D C -1.873 174.490 176.300 0.105 0.000 1.234 3 D CA -1.103 52.934 54.000 0.062 0.000 1.069 3 D CB 0.984 41.813 40.800 0.049 0.000 1.113 3 D HN 0.374 nan 8.370 nan 0.000 0.571 4 P HA -0.070 nan 4.420 nan 0.000 0.221 4 P C 1.662 179.081 177.300 0.199 0.000 1.150 4 P CA 0.526 63.707 63.100 0.134 0.000 0.800 4 P CB 0.252 31.986 31.700 0.057 0.000 0.787 5 V N 0.719 120.708 119.914 0.125 0.000 2.346 5 V HA -0.047 4.073 4.120 -0.000 0.000 0.244 5 V C 2.930 179.089 176.094 0.109 0.000 1.037 5 V CA 2.311 64.670 62.300 0.097 0.000 1.029 5 V CB -1.792 30.067 31.823 0.060 0.000 0.663 5 V HN 0.138 nan 8.190 nan 0.000 0.454 6 G N -0.564 108.307 108.800 0.118 0.000 2.432 6 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 6 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 6 G C 1.552 176.550 174.900 0.163 0.000 1.135 6 G CA 0.980 46.147 45.100 0.112 0.000 0.767 6 G HN 0.493 nan 8.290 nan 0.000 0.550 7 F N 2.467 122.458 119.950 0.068 0.000 2.102 7 F HA 0.106 4.633 4.527 -0.001 0.000 0.298 7 F C 2.664 178.558 175.800 0.156 0.000 1.105 7 F CA 1.361 59.426 58.000 0.109 0.000 1.239 7 F CB -0.349 38.704 39.000 0.087 0.000 0.991 7 F HN 0.201 nan 8.300 nan 0.000 0.474 8 A N -0.041 122.767 122.820 -0.019 0.000 1.969 8 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 8 A C 2.099 179.662 177.584 -0.035 0.000 1.169 8 A CA 1.701 53.653 52.037 -0.141 0.000 0.635 8 A CB -0.813 18.177 19.000 -0.016 0.000 0.810 8 A HN 0.572 nan 8.150 nan 0.000 0.445 9 E N -0.331 119.875 120.200 0.010 0.000 2.107 9 E HA -0.021 4.328 4.350 -0.000 0.000 0.191 9 E C 2.187 178.792 176.600 0.008 0.000 0.982 9 E CA 0.867 57.279 56.400 0.020 0.000 0.809 9 E CB -0.214 29.501 29.700 0.025 0.000 0.756 9 E HN 0.609 nan 8.360 nan 0.000 0.459 10 A N 1.031 123.850 122.820 -0.001 0.000 2.066 10 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 10 A C 1.788 179.335 177.584 -0.061 0.000 1.157 10 A CA 0.547 52.566 52.037 -0.030 0.000 0.670 10 A CB -0.626 18.379 19.000 0.009 0.000 0.804 10 A HN 0.495 nan 8.150 nan 0.000 0.453 11 W N 1.379 122.535 121.300 -0.240 0.000 2.407 11 W HA -0.106 4.554 4.660 0.001 0.000 0.305 11 W C 1.570 178.052 176.519 -0.062 0.000 1.196 11 W CA 1.806 59.059 57.345 -0.153 0.000 1.311 11 W CB -0.301 28.967 29.460 -0.319 0.000 1.135 11 W HN 0.347 nan 8.180 nan 0.000 0.514 12 K N 0.410 120.955 120.400 0.241 0.000 2.097 12 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 12 K C 2.344 178.941 176.600 -0.005 0.000 1.050 12 K CA 1.580 57.962 56.287 0.158 0.000 0.938 12 K CB -0.622 31.947 32.500 0.114 0.000 0.718 12 K HN 0.034 nan 8.250 nan 0.000 0.442 13 A N 1.385 124.167 122.820 -0.063 0.000 1.902 13 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 13 A C 2.120 179.564 177.584 -0.234 0.000 1.181 13 A CA 1.469 53.436 52.037 -0.116 0.000 0.623 13 A CB -0.398 18.541 19.000 -0.103 0.000 0.818 13 A HN 0.296 nan 8.150 nan 0.000 0.443 14 Q N -1.850 117.691 119.800 -0.432 0.000 2.123 14 Q HA 0.057 4.397 4.340 -0.000 0.000 0.196 14 Q C -0.417 175.032 176.000 -0.919 0.000 0.958 14 Q CA 0.735 56.052 55.803 -0.810 0.000 0.841 14 Q CB 0.135 28.078 28.738 -1.325 0.000 0.915 14 Q HN 0.696 nan 8.270 nan 0.000 0.455 15 F N 0.694 120.495 119.950 -0.250 0.000 2.389 15 F HA 0.294 4.821 4.527 -0.000 0.000 0.327 15 F C -1.751 174.008 175.800 -0.069 0.000 1.204 15 F CA -1.982 55.889 58.000 -0.216 0.000 1.209 15 F CB 1.102 39.847 39.000 -0.425 0.000 1.460 15 F HN 0.037 nan 8.300 nan 0.000 0.537 16 P HA -0.171 nan 4.420 nan 0.000 0.227 16 P C 0.256 177.609 177.300 0.089 0.000 1.145 16 P CA 1.386 64.518 63.100 0.053 0.000 0.769 16 P CB 0.341 32.045 31.700 0.007 0.000 0.769 17 D N -1.242 119.226 120.400 0.114 0.000 2.379 17 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 17 D C 0.690 177.075 176.300 0.141 0.000 1.065 17 D CA 0.384 54.447 54.000 0.105 0.000 0.848 17 D CB 0.496 41.345 40.800 0.081 0.000 0.949 17 D HN 0.139 nan 8.370 nan 0.000 0.509 18 S N 0.729 116.566 115.700 0.229 0.000 2.537 18 S HA 0.320 4.790 4.470 -0.000 0.000 0.301 18 S C -0.973 173.846 174.600 0.365 0.000 1.092 18 S CA -0.685 57.699 58.200 0.307 0.000 1.048 18 S CB 1.349 64.789 63.200 0.400 0.000 1.053 18 S HN -0.159 nan 8.310 nan 0.000 0.501 19 E N 4.164 124.484 120.200 0.199 0.000 2.229 19 E HA 0.377 4.727 4.350 -0.000 0.000 0.283 19 E C -2.442 174.023 176.600 -0.225 0.000 1.030 19 E CA -2.280 54.138 56.400 0.030 0.000 0.836 19 E CB -0.227 29.469 29.700 -0.006 0.000 1.068 19 E HN 0.354 nan 8.360 nan 0.000 0.401 20 P HA 0.049 nan 4.420 nan 0.000 0.264 20 P C -2.182 174.702 177.300 -0.694 0.000 1.193 20 P CA -0.969 61.454 63.100 -1.129 0.000 0.763 20 P CB -0.180 31.103 31.700 -0.694 0.000 0.810 21 P HA 0.180 nan 4.420 nan 0.000 0.268 21 P C 0.003 177.209 177.300 -0.156 0.000 1.205 21 P CA 0.213 63.100 63.100 -0.354 0.000 0.771 21 P CB 1.077 32.594 31.700 -0.306 0.000 0.858 25 L N 3.365 124.559 121.223 -0.049 0.000 2.678 25 L HA 0.420 4.759 4.340 -0.000 0.000 0.250 25 L C 1.349 178.195 176.870 -0.040 0.000 1.455 25 L CA -0.226 54.582 54.840 -0.053 0.000 0.823 25 L CB 0.434 42.446 42.059 -0.079 0.000 1.107 25 L HN 0.195 nan 8.230 nan 0.000 0.514 26 R N 0.032 120.513 120.500 -0.031 0.000 2.173 26 R HA 0.101 4.440 4.340 -0.000 0.000 0.208 26 R C 0.671 176.959 176.300 -0.021 0.000 1.035 26 R CA 0.545 56.631 56.100 -0.024 0.000 1.004 26 R CB 0.378 30.666 30.300 -0.019 0.000 0.917 26 R HN 0.532 nan 8.270 nan 0.000 0.462 27 S N -1.783 113.904 115.700 -0.022 0.000 2.618 27 S HA 0.228 4.698 4.470 -0.000 0.000 0.277 27 S C 0.886 175.474 174.600 -0.021 0.000 1.138 27 S CA -0.981 57.208 58.200 -0.019 0.000 0.844 27 S CB 1.866 65.057 63.200 -0.015 0.000 1.127 27 S HN -0.198 nan 8.310 nan 0.000 0.474 28 V N 1.675 121.579 119.914 -0.017 0.000 2.392 28 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 28 V C 2.701 178.785 176.094 -0.016 0.000 1.059 28 V CA 2.664 64.954 62.300 -0.017 0.000 1.051 28 V CB -1.546 30.269 31.823 -0.013 0.000 0.658 28 V HN 1.065 nan 8.190 nan 0.000 0.455 29 G N -0.592 108.199 108.800 -0.014 0.000 2.440 29 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 29 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 29 G C 1.291 176.182 174.900 -0.015 0.000 1.154 29 G CA 0.983 46.075 45.100 -0.013 0.000 0.767 29 G HN 0.488 nan 8.290 nan 0.000 0.552 30 D N 0.720 121.108 120.400 -0.019 0.000 2.104 30 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 30 D C 2.621 178.905 176.300 -0.026 0.000 0.994 30 D CA 0.708 54.694 54.000 -0.023 0.000 0.830 30 D CB -0.087 40.697 40.800 -0.027 0.000 0.959 30 D HN 0.207 nan 8.370 nan 0.000 0.452 31 I N 1.443 121.995 120.570 -0.030 0.000 2.179 31 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 31 I C 2.216 178.320 176.117 -0.022 0.000 1.088 31 I CA 1.114 62.394 61.300 -0.033 0.000 1.357 31 I CB -1.320 36.659 38.000 -0.035 0.000 1.051 31 I HN 0.102 nan 8.210 nan 0.000 0.409 32 E N 1.018 121.209 120.200 -0.016 0.000 2.051 32 E HA -0.255 4.094 4.350 -0.000 0.000 0.192 32 E C 2.146 178.742 176.600 -0.007 0.000 0.991 32 E CA 1.454 57.849 56.400 -0.009 0.000 0.799 32 E CB -0.265 29.430 29.700 -0.008 0.000 0.748 32 E HN 0.695 nan 8.360 nan 0.000 0.449 33 Q N 0.717 120.512 119.800 -0.008 0.000 2.297 33 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 33 Q C 1.725 177.722 176.000 -0.004 0.000 0.962 33 Q CA 1.102 56.902 55.803 -0.005 0.000 0.879 33 Q CB 0.014 28.748 28.738 -0.006 0.000 0.947 33 Q HN 0.054 nan 8.270 nan 0.000 0.462 34 E N 1.159 121.354 120.200 -0.009 0.000 2.152 34 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 34 E C 1.636 178.237 176.600 0.003 0.000 0.983 34 E CA 0.493 56.889 56.400 -0.007 0.000 0.818 34 E CB -0.080 29.607 29.700 -0.021 0.000 0.758 34 E HN 0.352 nan 8.360 nan 0.000 0.467 35 L N 0.667 121.890 121.223 0.001 0.000 2.217 35 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 35 L C 1.994 178.871 176.870 0.011 0.000 1.107 35 L CA 1.756 56.601 54.840 0.009 0.000 0.783 35 L CB -0.417 41.644 42.059 0.004 0.000 0.919 35 L HN 0.146 nan 8.230 nan 0.000 0.442 36 E N -0.156 120.048 120.200 0.007 0.000 2.076 36 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 36 E C 2.416 179.022 176.600 0.009 0.000 0.979 36 E CA 1.291 57.695 56.400 0.007 0.000 0.807 36 E CB -0.387 29.315 29.700 0.003 0.000 0.761 36 E HN 0.401 nan 8.360 nan 0.000 0.454 37 R N -0.088 120.418 120.500 0.010 0.000 2.120 37 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 37 R C 2.016 178.328 176.300 0.019 0.000 1.123 37 R CA 1.289 57.396 56.100 0.012 0.000 0.975 37 R CB -0.323 29.984 30.300 0.011 0.000 0.866 37 R HN 0.292 nan 8.270 nan 0.000 0.446 38 A N 1.331 124.167 122.820 0.026 0.000 1.854 38 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 38 A C 2.064 179.665 177.584 0.027 0.000 1.192 38 A CA 1.373 53.431 52.037 0.036 0.000 0.611 38 A CB -0.503 18.527 19.000 0.050 0.000 0.832 38 A HN 0.364 nan 8.150 nan 0.000 0.442 39 K N -0.142 120.271 120.400 0.022 0.000 2.034 39 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 39 K C 2.112 178.719 176.600 0.013 0.000 1.051 39 K CA 1.657 57.954 56.287 0.017 0.000 0.931 39 K CB -0.384 32.124 32.500 0.014 0.000 0.715 39 K HN 0.356 nan 8.250 nan 0.000 0.446 40 A N 0.529 123.356 122.820 0.011 0.000 1.933 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 40 A C 2.174 179.763 177.584 0.009 0.000 1.175 40 A CA 2.223 54.265 52.037 0.008 0.000 0.628 40 A CB -0.833 18.171 19.000 0.007 0.000 0.814 40 A HN 0.565 nan 8.150 nan 0.000 0.444 41 S N -0.229 115.478 115.700 0.012 0.000 2.368 41 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 41 S C 1.930 176.536 174.600 0.010 0.000 1.029 41 S CA 1.310 59.518 58.200 0.013 0.000 0.988 41 S CB -0.569 62.643 63.200 0.019 0.000 0.838 41 S HN 0.479 nan 8.310 nan 0.000 0.462 42 I N 1.392 121.969 120.570 0.012 0.000 2.286 42 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 42 I C 2.936 179.055 176.117 0.004 0.000 1.115 42 I CA 1.500 62.805 61.300 0.008 0.000 1.392 42 I CB -0.340 37.667 38.000 0.011 0.000 1.065 42 I HN 0.391 nan 8.210 nan 0.000 0.418 43 R N 0.810 121.312 120.500 0.005 0.000 2.090 43 R HA -0.170 4.170 4.340 -0.000 0.000 0.228 43 R C 2.394 178.694 176.300 0.000 0.000 1.110 43 R CA 1.193 57.294 56.100 0.001 0.000 0.973 43 R CB -0.045 30.255 30.300 0.001 0.000 0.869 43 R HN 0.064 nan 8.270 nan 0.000 0.440 44 R N 0.537 121.038 120.500 0.002 0.000 2.075 44 R HA 0.005 4.344 4.340 -0.000 0.000 0.232 44 R C 2.143 178.445 176.300 0.003 0.000 1.126 44 R CA 1.400 57.501 56.100 0.003 0.000 0.963 44 R CB -0.440 29.863 30.300 0.004 0.000 0.858 44 R HN 0.270 nan 8.270 nan 0.000 0.435 45 L N -0.300 120.925 121.223 0.002 0.000 2.131 45 L HA -0.043 4.296 4.340 -0.000 0.000 0.206 45 L C 2.000 178.872 176.870 0.002 0.000 1.087 45 L CA 1.209 56.050 54.840 0.001 0.000 0.767 45 L CB -0.338 41.718 42.059 -0.003 0.000 0.917 45 L HN 0.222 nan 8.230 nan 0.000 0.441 46 E N -0.214 119.987 120.200 0.001 0.000 2.150 46 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 46 E C 2.111 178.711 176.600 0.000 0.000 0.985 46 E CA 0.941 57.342 56.400 0.001 0.000 0.814 46 E CB 0.007 29.706 29.700 -0.001 0.000 0.752 46 E HN 0.470 nan 8.360 nan 0.000 0.466 47 Q N 0.914 120.713 119.800 -0.002 0.000 2.083 47 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 47 Q C 1.859 177.861 176.000 0.004 0.000 0.969 47 Q CA 1.026 56.826 55.803 -0.005 0.000 0.838 47 Q CB 0.191 28.924 28.738 -0.008 0.000 0.900 47 Q HN 0.255 nan 8.270 nan 0.000 0.436 48 E N -0.175 120.030 120.200 0.009 0.000 2.118 48 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 48 E C 2.095 178.710 176.600 0.025 0.000 0.992 48 E CA 1.418 57.829 56.400 0.017 0.000 0.804 48 E CB 0.022 29.731 29.700 0.015 0.000 0.741 48 E HN 0.231 nan 8.360 nan 0.000 0.458 49 V N 2.428 122.353 119.914 0.019 0.000 2.407 49 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 49 V C 1.825 177.941 176.094 0.036 0.000 1.055 49 V CA 1.584 63.899 62.300 0.025 0.000 1.049 49 V CB -0.462 31.371 31.823 0.016 0.000 0.662 49 V HN 0.254 nan 8.190 nan 0.000 0.455 50 N N -0.102 118.615 118.700 0.028 0.000 2.270 50 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 50 N C 1.897 177.446 175.510 0.065 0.000 1.016 50 N CA 1.005 54.074 53.050 0.031 0.000 0.870 50 N CB -0.203 38.279 38.487 -0.008 0.000 0.979 50 N HN 0.601 nan 8.380 nan 0.000 0.431 51 Q N 0.397 120.235 119.800 0.062 0.000 2.172 51 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 51 Q C 1.287 177.379 176.000 0.152 0.000 0.964 51 Q CA 0.741 56.610 55.803 0.110 0.000 0.855 51 Q CB 0.151 28.931 28.738 0.070 0.000 0.918 51 Q HN 0.302 nan 8.270 nan 0.000 0.444 52 E N 0.859 121.120 120.200 0.103 0.000 2.076 52 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 52 E C 1.912 178.573 176.600 0.102 0.000 0.979 52 E CA 0.739 57.193 56.400 0.089 0.000 0.807 52 E CB -0.095 29.639 29.700 0.057 0.000 0.761 52 E HN 0.284 nan 8.360 nan 0.000 0.454 53 R N -0.169 120.395 120.500 0.108 0.000 2.127 53 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 53 R C 2.189 178.593 176.300 0.174 0.000 1.134 53 R CA 0.938 57.105 56.100 0.111 0.000 0.975 53 R CB -0.323 30.036 30.300 0.098 0.000 0.865 53 R HN 0.101 nan 8.270 nan 0.000 0.447 54 F N 1.573 121.542 119.950 0.031 0.000 2.206 54 F HA 0.002 4.529 4.527 -0.001 0.000 0.298 54 F C 1.231 177.075 175.800 0.074 0.000 1.090 54 F CA 0.760 58.783 58.000 0.039 0.000 1.323 54 F CB -0.050 38.958 39.000 0.014 0.000 1.028 54 F HN -0.201 nan 8.300 nan 0.000 0.492 58 Y N 3.239 123.407 120.300 -0.220 0.000 2.165 58 Y HA -0.080 4.469 4.550 -0.001 0.000 0.286 58 Y C 2.352 178.170 175.900 -0.136 0.000 1.155 58 Y CA 2.165 60.127 58.100 -0.230 0.000 1.164 58 Y CB -0.337 37.902 38.460 -0.368 0.000 0.978 58 Y HN 0.126 nan 8.280 nan 0.000 0.513 59 L N 0.139 121.226 121.223 -0.226 0.000 2.027 59 L HA -0.243 4.097 4.340 -0.000 0.000 0.206 59 L C 2.664 179.408 176.870 -0.209 0.000 1.074 59 L CA 1.809 56.486 54.840 -0.272 0.000 0.745 59 L CB -0.775 41.213 42.059 -0.118 0.000 0.898 59 L HN 0.330 nan 8.230 nan 0.000 0.433 60 Q N -1.071 118.653 119.800 -0.126 0.000 2.167 60 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 60 Q C 1.894 177.829 176.000 -0.107 0.000 0.970 60 Q CA 1.769 57.515 55.803 -0.094 0.000 0.855 60 Q CB -0.750 27.957 28.738 -0.052 0.000 0.911 60 Q HN 0.342 nan 8.270 nan 0.000 0.438 61 T N 1.976 116.453 114.554 -0.127 0.000 2.788 61 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 61 T C 1.844 176.449 174.700 -0.158 0.000 1.044 61 T CA 0.985 63.018 62.100 -0.112 0.000 1.139 61 T CB -0.140 68.679 68.868 -0.082 0.000 0.867 61 T HN 0.196 nan 8.240 nan 0.000 0.454 62 L N 1.016 122.077 121.223 -0.270 0.000 2.005 62 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 62 L C 2.518 179.295 176.870 -0.156 0.000 1.072 62 L CA 1.273 55.956 54.840 -0.261 0.000 0.744 62 L CB -0.743 41.078 42.059 -0.397 0.000 0.895 62 L HN 0.334 nan 8.230 nan 0.000 0.433 63 L N -2.307 118.834 121.223 -0.137 0.000 2.353 63 L HA -0.010 4.330 4.340 -0.000 0.000 0.220 63 L C 2.551 179.380 176.870 -0.068 0.000 1.133 63 L CA 1.138 55.924 54.840 -0.090 0.000 0.798 63 L CB -0.876 41.137 42.059 -0.075 0.000 0.922 63 L HN 0.089 nan 8.230 nan 0.000 0.445 64 A N 2.372 125.150 122.820 -0.071 0.000 1.872 64 A HA -0.165 4.154 4.320 -0.000 0.000 0.214 64 A C 2.291 179.848 177.584 -0.044 0.000 1.187 64 A CA 1.606 53.613 52.037 -0.050 0.000 0.614 64 A CB -0.465 18.508 19.000 -0.046 0.000 0.826 64 A HN 0.654 nan 8.150 nan 0.000 0.442 65 K N -0.369 120.000 120.400 -0.053 0.000 2.591 65 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 65 K C 0.681 177.258 176.600 -0.039 0.000 1.026 65 K CA 1.191 57.454 56.287 -0.041 0.000 1.127 65 K CB 0.046 32.522 32.500 -0.040 0.000 0.871 65 K HN 0.541 nan 8.250 nan 0.000 0.507 66 E N 0.346 120.520 120.200 -0.043 0.000 2.703 66 E HA 0.080 4.430 4.350 -0.000 0.000 0.214 66 E C -0.496 176.085 176.600 -0.033 0.000 0.944 66 E CA -0.200 56.178 56.400 -0.037 0.000 1.299 66 E CB 0.595 30.268 29.700 -0.045 0.000 1.189 66 E HN 0.065 nan 8.360 nan 0.000 0.597 67 K N 0.000 120.380 120.400 -0.033 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 67 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543