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 1b8z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKKELIDRV AKKAGAKKKD VKLILDTILE TITEALAKGE KVQIVGFGSF DATA SEQUENCE EVXXXXXXXX XXXXXXXXXX XXXXXVPKFK PGKALKEKVK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 2.980 121.681 118.700 0.000 0.000 2.671 2 N HA 0.423 5.163 4.740 0.000 0.000 0.303 2 N C 0.048 175.556 175.510 -0.005 0.000 1.277 2 N CA -0.684 52.364 53.050 -0.002 0.000 0.933 2 N CB 0.644 39.130 38.487 -0.002 0.000 1.190 2 N HN 0.804 nan 8.380 nan 0.000 0.600 3 K N -0.174 120.222 120.400 -0.007 0.000 2.057 3 K HA -0.166 4.155 4.320 0.000 0.000 0.207 3 K C 1.610 178.203 176.600 -0.011 0.000 1.049 3 K CA 1.313 57.593 56.287 -0.011 0.000 0.931 3 K CB -0.083 32.409 32.500 -0.014 0.000 0.714 3 K HN 0.598 nan 8.250 nan 0.000 0.440 4 K N 0.886 121.280 120.400 -0.009 0.000 2.057 4 K HA -0.191 4.129 4.320 0.000 0.000 0.207 4 K C 1.638 178.234 176.600 -0.007 0.000 1.049 4 K CA 1.895 58.177 56.287 -0.008 0.000 0.931 4 K CB 0.022 32.518 32.500 -0.007 0.000 0.714 4 K HN 0.243 nan 8.250 nan 0.000 0.440 5 E N 0.639 120.836 120.200 -0.005 0.000 2.106 5 E HA -0.194 4.156 4.350 0.000 0.000 0.192 5 E C 2.010 178.607 176.600 -0.005 0.000 0.984 5 E CA 0.936 57.333 56.400 -0.004 0.000 0.806 5 E CB -0.126 29.573 29.700 -0.002 0.000 0.750 5 E HN 0.200 nan 8.360 nan 0.000 0.458 6 L N 1.305 122.524 121.223 -0.007 0.000 2.012 6 L HA -0.192 4.148 4.340 0.000 0.000 0.210 6 L C 2.051 178.913 176.870 -0.013 0.000 1.073 6 L CA 1.639 56.473 54.840 -0.010 0.000 0.748 6 L CB -0.313 41.738 42.059 -0.013 0.000 0.891 6 L HN 0.106 nan 8.230 nan 0.000 0.431 7 I N -0.285 120.276 120.570 -0.014 0.000 2.163 7 I HA -0.306 3.864 4.170 0.000 0.000 0.243 7 I C 2.063 178.172 176.117 -0.012 0.000 1.085 7 I CA 1.529 62.819 61.300 -0.015 0.000 1.347 7 I CB -0.572 37.419 38.000 -0.015 0.000 1.044 7 I HN 0.304 nan 8.210 nan 0.000 0.408 8 D N 0.563 120.957 120.400 -0.009 0.000 2.117 8 D HA -0.133 4.508 4.640 0.000 0.000 0.197 8 D C 2.366 178.662 176.300 -0.007 0.000 0.987 8 D CA 1.120 55.116 54.000 -0.007 0.000 0.829 8 D CB -0.196 40.600 40.800 -0.005 0.000 0.961 8 D HN 0.292 nan 8.370 nan 0.000 0.460 9 R N 0.240 120.736 120.500 -0.006 0.000 2.075 9 R HA -0.035 4.306 4.340 0.000 0.000 0.232 9 R C 2.386 178.682 176.300 -0.007 0.000 1.126 9 R CA 0.656 56.753 56.100 -0.005 0.000 0.963 9 R CB -0.427 29.872 30.300 -0.003 0.000 0.858 9 R HN 0.089 nan 8.270 nan 0.000 0.435 10 V N 1.161 121.068 119.914 -0.011 0.000 2.358 10 V HA -0.210 3.910 4.120 0.000 0.000 0.246 10 V C 2.457 178.544 176.094 -0.012 0.000 1.047 10 V CA 1.894 64.185 62.300 -0.014 0.000 1.035 10 V CB -0.650 31.160 31.823 -0.021 0.000 0.658 10 V HN 0.392 nan 8.190 nan 0.000 0.452 11 A N -0.227 122.586 122.820 -0.012 0.000 1.933 11 A HA -0.269 4.051 4.320 0.000 0.000 0.218 11 A C 2.357 179.936 177.584 -0.008 0.000 1.175 11 A CA 2.208 54.239 52.037 -0.010 0.000 0.628 11 A CB -0.447 18.547 19.000 -0.009 0.000 0.814 11 A HN 0.531 nan 8.150 nan 0.000 0.444 12 K N -0.118 120.278 120.400 -0.006 0.000 2.062 12 K HA -0.123 4.197 4.320 0.000 0.000 0.205 12 K C 1.968 178.565 176.600 -0.004 0.000 1.051 12 K CA 1.516 57.800 56.287 -0.004 0.000 0.941 12 K CB -0.174 32.324 32.500 -0.003 0.000 0.719 12 K HN 0.439 nan 8.250 nan 0.000 0.440 13 K N -0.118 120.279 120.400 -0.005 0.000 2.057 13 K HA -0.070 4.251 4.320 0.000 0.000 0.206 13 K C 1.924 178.521 176.600 -0.005 0.000 1.050 13 K CA 1.277 57.562 56.287 -0.004 0.000 0.935 13 K CB -0.026 32.471 32.500 -0.004 0.000 0.715 13 K HN 0.166 nan 8.250 nan 0.000 0.439 14 A N 0.409 123.224 122.820 -0.007 0.000 2.218 14 A HA 0.194 4.514 4.320 0.000 0.000 0.209 14 A C 1.244 178.824 177.584 -0.006 0.000 1.168 14 A CA 0.671 52.703 52.037 -0.008 0.000 0.804 14 A CB -0.227 18.767 19.000 -0.011 0.000 0.834 14 A HN 0.390 nan 8.150 nan 0.000 0.482 15 G N -1.333 107.464 108.800 -0.006 0.000 2.246 15 G HA2 0.122 4.082 3.960 0.000 0.000 0.273 15 G HA3 0.122 4.082 3.960 0.000 0.000 0.273 15 G C 0.230 175.127 174.900 -0.006 0.000 1.055 15 G CA 0.563 45.660 45.100 -0.005 0.000 0.851 15 G HN 1.566 nan 8.290 nan 0.000 0.500 16 A N -0.621 122.194 122.820 -0.007 0.000 2.330 16 A HA 0.842 5.162 4.320 0.000 0.000 0.329 16 A C 0.394 177.973 177.584 -0.008 0.000 1.135 16 A CA -0.653 51.380 52.037 -0.008 0.000 0.817 16 A CB 1.002 19.996 19.000 -0.010 0.000 1.269 16 A HN 0.388 nan 8.150 nan 0.000 0.469 17 K N 0.960 121.355 120.400 -0.008 0.000 2.382 17 K HA 0.104 4.424 4.320 0.000 0.000 0.275 17 K C 0.507 177.101 176.600 -0.009 0.000 1.009 17 K CA -0.133 56.149 56.287 -0.008 0.000 0.970 17 K CB 0.919 33.415 32.500 -0.008 0.000 0.934 17 K HN 0.648 nan 8.250 nan 0.000 0.479 18 K N 2.350 122.745 120.400 -0.009 0.000 2.103 18 K HA -0.243 4.078 4.320 0.000 0.000 0.207 18 K C 1.819 178.413 176.600 -0.011 0.000 1.048 18 K CA 1.881 58.162 56.287 -0.010 0.000 0.930 18 K CB -0.031 32.464 32.500 -0.009 0.000 0.716 18 K HN 0.536 nan 8.250 nan 0.000 0.444 19 K N 0.585 120.979 120.400 -0.010 0.000 2.147 19 K HA -0.151 4.169 4.320 0.000 0.000 0.205 19 K C 1.111 177.704 176.600 -0.012 0.000 1.049 19 K CA 1.794 58.075 56.287 -0.011 0.000 0.936 19 K CB -0.006 32.488 32.500 -0.009 0.000 0.722 19 K HN -0.013 nan 8.250 nan 0.000 0.446 20 D N 1.158 121.550 120.400 -0.012 0.000 2.162 20 D HA -0.067 4.573 4.640 0.000 0.000 0.203 20 D C 2.156 178.446 176.300 -0.016 0.000 0.967 20 D CA 0.871 54.863 54.000 -0.013 0.000 0.840 20 D CB -0.080 40.712 40.800 -0.012 0.000 0.972 20 D HN 0.063 nan 8.370 nan 0.000 0.482 21 V N 1.177 121.082 119.914 -0.017 0.000 2.295 21 V HA -0.241 3.879 4.120 0.000 0.000 0.246 21 V C 2.475 178.556 176.094 -0.022 0.000 1.049 21 V CA 1.613 63.901 62.300 -0.020 0.000 1.024 21 V CB -0.394 31.417 31.823 -0.019 0.000 0.648 21 V HN 0.131 nan 8.190 nan 0.000 0.447 22 K N -0.121 120.267 120.400 -0.020 0.000 2.057 22 K HA -0.209 4.111 4.320 0.000 0.000 0.207 22 K C 2.112 178.699 176.600 -0.022 0.000 1.049 22 K CA 1.640 57.914 56.287 -0.021 0.000 0.931 22 K CB -0.270 32.219 32.500 -0.017 0.000 0.714 22 K HN 0.351 nan 8.250 nan 0.000 0.440 23 L N 1.134 122.345 121.223 -0.020 0.000 2.046 23 L HA -0.104 4.236 4.340 0.000 0.000 0.208 23 L C 1.875 178.730 176.870 -0.024 0.000 1.077 23 L CA 1.651 56.479 54.840 -0.020 0.000 0.747 23 L CB -0.220 41.829 42.059 -0.017 0.000 0.896 23 L HN 0.246 nan 8.230 nan 0.000 0.432 24 I N -1.208 119.347 120.570 -0.025 0.000 2.353 24 I HA -0.213 3.957 4.170 0.000 0.000 0.248 24 I C 2.291 178.385 176.117 -0.037 0.000 1.119 24 I CA 0.834 62.117 61.300 -0.029 0.000 1.417 24 I CB -0.282 37.702 38.000 -0.027 0.000 1.078 24 I HN 0.341 nan 8.210 nan 0.000 0.421 25 L N 0.839 122.039 121.223 -0.038 0.000 2.017 25 L HA -0.233 4.107 4.340 0.000 0.000 0.208 25 L C 1.905 178.745 176.870 -0.049 0.000 1.073 25 L CA 2.057 56.869 54.840 -0.047 0.000 0.745 25 L CB -0.754 41.279 42.059 -0.043 0.000 0.894 25 L HN 0.152 nan 8.230 nan 0.000 0.432 26 D N -1.051 119.326 120.400 -0.040 0.000 2.144 26 D HA -0.146 4.494 4.640 0.000 0.000 0.199 26 D C 2.065 178.340 176.300 -0.043 0.000 0.984 26 D CA 1.764 55.740 54.000 -0.040 0.000 0.834 26 D CB -0.179 40.602 40.800 -0.031 0.000 0.955 26 D HN 0.398 nan 8.370 nan 0.000 0.465 27 T N 0.768 115.299 114.554 -0.038 0.000 2.821 27 T HA -0.026 4.325 4.350 0.000 0.000 0.267 27 T C 2.223 176.895 174.700 -0.047 0.000 1.046 27 T CA 0.381 62.459 62.100 -0.037 0.000 1.139 27 T CB -0.066 68.784 68.868 -0.030 0.000 0.871 27 T HN 0.147 nan 8.240 nan 0.000 0.454 28 I N 0.919 121.456 120.570 -0.054 0.000 2.163 28 I HA -0.163 4.007 4.170 0.000 0.000 0.243 28 I C 2.230 178.291 176.117 -0.093 0.000 1.085 28 I CA 1.336 62.595 61.300 -0.069 0.000 1.347 28 I CB -0.410 37.545 38.000 -0.075 0.000 1.044 28 I HN 0.194 nan 8.210 nan 0.000 0.408 29 L N 0.065 121.230 121.223 -0.096 0.000 2.083 29 L HA -0.203 4.137 4.340 0.000 0.000 0.209 29 L C 2.449 179.259 176.870 -0.099 0.000 1.083 29 L CA 1.432 56.203 54.840 -0.116 0.000 0.752 29 L CB -0.658 41.344 42.059 -0.095 0.000 0.899 29 L HN 0.266 nan 8.230 nan 0.000 0.433 30 E N -0.408 119.750 120.200 -0.070 0.000 2.106 30 E HA -0.158 4.192 4.350 0.000 0.000 0.192 30 E C 2.136 178.703 176.600 -0.055 0.000 0.984 30 E CA 1.655 58.022 56.400 -0.055 0.000 0.806 30 E CB -0.064 29.612 29.700 -0.040 0.000 0.750 30 E HN 0.431 nan 8.360 nan 0.000 0.458 31 T N 1.264 115.784 114.554 -0.056 0.000 2.777 31 T HA -0.099 4.251 4.350 0.000 0.000 0.266 31 T C 1.963 176.628 174.700 -0.059 0.000 1.040 31 T CA 0.811 62.883 62.100 -0.047 0.000 1.141 31 T CB -0.131 68.714 68.868 -0.039 0.000 0.868 31 T HN 0.104 nan 8.240 nan 0.000 0.444 32 I N 1.132 121.642 120.570 -0.101 0.000 2.226 32 I HA -0.175 3.995 4.170 0.000 0.000 0.245 32 I C 2.721 178.770 176.117 -0.113 0.000 1.100 32 I CA 1.111 62.326 61.300 -0.141 0.000 1.374 32 I CB -0.679 37.135 38.000 -0.311 0.000 1.057 32 I HN 0.236 nan 8.210 nan 0.000 0.413 33 T N 0.218 114.708 114.554 -0.105 0.000 2.746 33 T HA -0.196 4.154 4.350 0.000 0.000 0.267 33 T C 1.744 176.422 174.700 -0.035 0.000 1.039 33 T CA 1.486 63.546 62.100 -0.067 0.000 1.142 33 T CB -0.266 68.567 68.868 -0.060 0.000 0.866 33 T HN 0.409 nan 8.240 nan 0.000 0.444 34 E N 0.953 121.134 120.200 -0.033 0.000 2.077 34 E HA -0.055 4.295 4.350 0.000 0.000 0.193 34 E C 2.552 179.147 176.600 -0.008 0.000 0.989 34 E CA 0.966 57.355 56.400 -0.017 0.000 0.800 34 E CB -0.224 29.466 29.700 -0.017 0.000 0.746 34 E HN 0.475 nan 8.360 nan 0.000 0.452 35 A N 1.144 123.959 122.820 -0.008 0.000 1.902 35 A HA -0.161 4.159 4.320 0.000 0.000 0.217 35 A C 2.187 179.782 177.584 0.019 0.000 1.181 35 A CA 1.080 53.122 52.037 0.008 0.000 0.623 35 A CB -0.631 18.378 19.000 0.014 0.000 0.818 35 A HN 0.137 nan 8.150 nan 0.000 0.443 36 L N -0.845 120.389 121.223 0.018 0.000 2.093 36 L HA -0.173 4.167 4.340 0.000 0.000 0.208 36 L C 3.033 179.918 176.870 0.026 0.000 1.085 36 L CA 0.927 55.788 54.840 0.035 0.000 0.755 36 L CB -0.525 41.558 42.059 0.040 0.000 0.904 36 L HN 0.442 nan 8.230 nan 0.000 0.435 37 A N 0.003 122.831 122.820 0.013 0.000 1.972 37 A HA -0.170 4.150 4.320 0.000 0.000 0.219 37 A C 2.127 179.719 177.584 0.012 0.000 1.169 37 A CA 1.352 53.395 52.037 0.011 0.000 0.635 37 A CB -0.240 18.762 19.000 0.003 0.000 0.810 37 A HN 0.334 nan 8.150 nan 0.000 0.446 38 K N -1.310 119.097 120.400 0.013 0.000 2.417 38 K HA 0.237 4.557 4.320 0.000 0.000 0.196 38 K C 0.940 177.551 176.600 0.018 0.000 1.023 38 K CA 0.428 56.723 56.287 0.013 0.000 1.122 38 K CB 0.015 32.522 32.500 0.011 0.000 0.850 38 K HN 0.615 nan 8.250 nan 0.000 0.521 39 G N 2.140 110.954 108.800 0.023 0.000 2.148 39 G HA2 -0.284 3.677 3.960 0.000 0.000 0.254 39 G HA3 -0.284 3.677 3.960 0.000 0.000 0.254 39 G C -0.297 174.622 174.900 0.033 0.000 0.981 39 G CA 0.137 45.254 45.100 0.028 0.000 0.670 39 G HN 0.413 nan 8.290 nan 0.000 0.528 40 E N -0.026 120.195 120.200 0.035 0.000 2.349 40 E HA 0.465 4.815 4.350 0.000 0.000 0.262 40 E C 0.434 177.069 176.600 0.060 0.000 1.088 40 E CA -0.470 55.954 56.400 0.040 0.000 0.899 40 E CB 0.994 30.715 29.700 0.035 0.000 1.044 40 E HN 0.381 nan 8.360 nan 0.000 0.420 41 K N 0.722 121.160 120.400 0.064 0.000 2.110 41 K HA 0.362 4.683 4.320 0.000 0.000 0.263 41 K C -1.262 175.405 176.600 0.112 0.000 0.975 41 K CA -0.565 55.776 56.287 0.090 0.000 0.895 41 K CB 1.191 33.730 32.500 0.065 0.000 1.060 41 K HN 0.233 nan 8.250 nan 0.000 0.448 42 V N 3.937 123.960 119.914 0.181 0.000 2.325 42 V HA 0.182 4.302 4.120 0.000 0.000 0.280 42 V C -0.783 175.462 176.094 0.253 0.000 1.016 42 V CA -0.662 61.764 62.300 0.209 0.000 0.818 42 V CB 0.899 32.859 31.823 0.228 0.000 1.019 42 V HN 0.821 nan 8.190 nan 0.000 0.434 43 Q N 4.552 124.451 119.800 0.164 0.000 2.347 43 Q HA 0.634 4.975 4.340 0.000 0.000 0.262 43 Q C -1.083 175.006 176.000 0.148 0.000 0.980 43 Q CA -0.262 55.620 55.803 0.131 0.000 0.867 43 Q CB 1.403 30.182 28.738 0.070 0.000 1.242 43 Q HN 0.766 nan 8.270 nan 0.000 0.453 44 I N 4.529 125.218 120.570 0.198 0.000 2.359 44 I HA 0.240 4.411 4.170 0.000 0.000 0.284 44 I C -0.386 175.837 176.117 0.176 0.000 1.018 44 I CA -0.971 60.451 61.300 0.203 0.000 1.173 44 I CB 1.566 39.743 38.000 0.295 0.000 1.326 44 I HN 0.382 nan 8.210 nan 0.000 0.462 45 V N 6.146 126.128 119.914 0.114 0.000 2.694 45 V HA 0.079 4.199 4.120 0.000 0.000 0.306 45 V C 1.398 177.563 176.094 0.118 0.000 1.054 45 V CA 1.654 64.007 62.300 0.089 0.000 1.161 45 V CB 0.670 32.527 31.823 0.058 0.000 0.916 45 V HN 1.133 nan 8.190 nan 0.000 0.490 46 G N 3.614 112.475 108.800 0.103 0.000 2.159 46 G HA2 -0.333 3.627 3.960 0.000 0.000 0.256 46 G HA3 -0.333 3.627 3.960 0.000 0.000 0.256 46 G C 0.230 175.266 174.900 0.228 0.000 0.977 46 G CA 0.835 46.009 45.100 0.123 0.000 0.652 46 G HN 0.856 nan 8.290 nan 0.000 0.531 47 F N -0.216 119.768 119.950 0.057 0.000 1.868 47 F HA 0.516 5.043 4.527 0.000 0.000 0.245 47 F C 1.180 177.048 175.800 0.114 0.000 1.114 47 F CA 2.003 60.070 58.000 0.111 0.000 1.261 47 F CB 0.614 39.703 39.000 0.148 0.000 1.620 47 F HN 0.941 nan 8.300 nan 0.000 0.567 48 G N 0.114 108.974 108.800 0.100 0.000 2.341 48 G HA2 0.408 4.368 3.960 0.000 0.000 0.293 48 G HA3 0.408 4.368 3.960 0.000 0.000 0.293 48 G C -1.805 173.012 174.900 -0.139 0.000 1.298 48 G CA -0.241 44.689 45.100 -0.283 0.000 0.868 48 G HN 0.716 nan 8.290 nan 0.000 0.540 49 S N -0.957 114.487 115.700 -0.427 0.000 2.513 49 S HA 0.830 5.301 4.470 0.000 0.000 0.299 49 S C -1.192 173.268 174.600 -0.234 0.000 1.087 49 S CA -0.769 57.332 58.200 -0.165 0.000 1.012 49 S CB 1.811 64.945 63.200 -0.110 0.000 1.044 49 S HN 0.670 nan 8.310 nan 0.000 0.485 50 F N 1.674 121.733 119.950 0.181 0.000 2.420 50 F HA 0.602 5.129 4.527 0.000 0.000 0.342 50 F C 0.756 176.614 175.800 0.096 0.000 1.113 50 F CA -0.345 57.774 58.000 0.198 0.000 1.059 50 F CB 1.586 40.709 39.000 0.204 0.000 1.128 50 F HN 0.853 nan 8.300 nan 0.000 0.475 51 E N 0.802 121.138 120.200 0.227 0.000 2.458 51 E HA 0.803 5.153 4.350 0.000 0.000 0.278 51 E C -1.822 174.847 176.600 0.116 0.000 1.004 51 E CA -1.063 55.417 56.400 0.134 0.000 0.823 51 E CB 2.226 31.965 29.700 0.065 0.000 1.396 51 E HN 0.246 nan 8.360 nan 0.000 0.463 77 P HA 0.404 nan 4.420 nan 0.000 0.271 77 P C -1.040 176.340 177.300 0.133 0.000 1.216 77 P CA 0.079 63.248 63.100 0.115 0.000 0.771 77 P CB 1.146 32.920 31.700 0.123 0.000 0.864 78 K N 2.350 122.845 120.400 0.157 0.000 2.469 78 K HA 0.526 4.846 4.320 0.000 0.000 0.254 78 K C -1.866 174.838 176.600 0.173 0.000 0.939 78 K CA -0.830 55.537 56.287 0.133 0.000 0.812 78 K CB 1.531 34.066 32.500 0.059 0.000 1.301 78 K HN 0.300 nan 8.250 nan 0.000 0.433 79 F N 3.238 123.150 119.950 -0.063 0.000 2.467 79 F HA 0.449 4.976 4.527 0.000 0.000 0.336 79 F C -1.092 174.573 175.800 -0.224 0.000 1.123 79 F CA -0.603 57.243 58.000 -0.257 0.000 0.964 79 F CB 1.286 40.085 39.000 -0.335 0.000 1.136 79 F HN 0.293 nan 8.300 nan 0.000 0.447 80 K N 8.344 128.172 120.400 -0.953 0.000 2.389 80 K HA 0.336 4.656 4.320 0.000 0.000 0.261 80 K C -2.681 173.202 176.600 -1.194 0.000 1.014 80 K CA -1.879 53.935 56.287 -0.789 0.000 0.920 80 K CB 1.287 33.532 32.500 -0.425 0.000 1.149 80 K HN 0.355 nan 8.250 nan 0.000 0.444 81 P HA -0.038 nan 4.420 nan 0.000 0.268 81 P C 0.177 177.211 177.300 -0.442 0.000 1.205 81 P CA -0.004 62.650 63.100 -0.743 0.000 0.771 81 P CB 0.805 32.314 31.700 -0.317 0.000 0.858 82 G N 2.292 110.887 108.800 -0.341 0.000 2.562 82 G HA2 0.118 4.078 3.960 0.000 0.000 0.275 82 G HA3 0.118 4.078 3.960 0.000 0.000 0.275 82 G C 0.831 175.655 174.900 -0.126 0.000 1.196 82 G CA -0.560 44.427 45.100 -0.188 0.000 0.908 82 G HN 0.356 nan 8.290 nan 0.000 0.524 83 K N 0.396 120.746 120.400 -0.083 0.000 2.009 83 K HA -0.129 4.191 4.320 0.000 0.000 0.210 83 K C 2.896 179.473 176.600 -0.038 0.000 1.049 83 K CA 1.734 57.987 56.287 -0.057 0.000 0.929 83 K CB -0.238 32.238 32.500 -0.040 0.000 0.714 83 K HN 0.455 nan 8.250 nan 0.000 0.440 84 A N 1.193 124.001 122.820 -0.020 0.000 1.908 84 A HA -0.189 4.131 4.320 0.000 0.000 0.218 84 A C 2.134 179.720 177.584 0.004 0.000 1.181 84 A CA 1.504 53.543 52.037 0.003 0.000 0.627 84 A CB -0.647 18.370 19.000 0.029 0.000 0.818 84 A HN 0.269 nan 8.150 nan 0.000 0.445 85 L N -0.228 120.985 121.223 -0.016 0.000 2.017 85 L HA -0.128 4.212 4.340 0.000 0.000 0.208 85 L C 2.210 179.060 176.870 -0.033 0.000 1.073 85 L CA 2.384 57.207 54.840 -0.028 0.000 0.745 85 L CB -0.640 41.344 42.059 -0.125 0.000 0.894 85 L HN 0.362 nan 8.230 nan 0.000 0.432 86 K N -0.520 119.847 120.400 -0.055 0.000 2.063 86 K HA -0.262 4.058 4.320 0.000 0.000 0.208 86 K C 2.083 178.668 176.600 -0.024 0.000 1.048 86 K CA 1.785 58.045 56.287 -0.045 0.000 0.928 86 K CB -0.221 32.243 32.500 -0.060 0.000 0.713 86 K HN 0.348 nan 8.250 nan 0.000 0.442 87 E N 1.424 121.613 120.200 -0.018 0.000 2.077 87 E HA -0.197 4.153 4.350 0.000 0.000 0.193 87 E C 1.811 178.411 176.600 0.000 0.000 0.989 87 E CA 1.501 57.897 56.400 -0.008 0.000 0.800 87 E CB 0.058 29.755 29.700 -0.005 0.000 0.746 87 E HN 0.149 nan 8.360 nan 0.000 0.452 88 K N -0.601 119.803 120.400 0.007 0.000 2.211 88 K HA -0.034 4.287 4.320 0.000 0.000 0.203 88 K C 1.461 178.070 176.600 0.015 0.000 1.050 88 K CA 1.115 57.412 56.287 0.017 0.000 0.945 88 K CB 0.207 32.726 32.500 0.032 0.000 0.732 88 K HN 0.098 nan 8.250 nan 0.000 0.451 89 V N 1.050 120.969 119.914 0.008 0.000 3.471 89 V HA 0.002 4.122 4.120 0.000 0.000 0.258 89 V C 1.082 177.177 176.094 0.002 0.000 1.192 89 V CA 0.152 62.456 62.300 0.007 0.000 1.116 89 V CB 0.013 31.839 31.823 0.004 0.000 0.792 89 V HN 0.273 nan 8.190 nan 0.000 0.459 90 K N 0.000 120.398 120.400 -0.003 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 90 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543