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 3hrn_1_A DATA FIRST_RESID 833 DATA SEQUENCE GVSYEEFQVL VRRVDRMEHS IGSIVSKIDA VIVKLEIMER AKLKRREVLG DATA SEQUENCE RLLDGVAEDE RLG 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 833 G HA2 0.000 nan 3.960 nan 0.000 0.244 833 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 833 G C 0.000 174.907 174.900 0.012 0.000 0.946 833 G CA 0.000 45.103 45.100 0.005 0.000 0.502 834 V N 1.898 121.819 119.914 0.011 0.000 2.448 834 V HA 0.727 4.850 4.120 0.005 0.000 0.295 834 V C 0.813 176.928 176.094 0.035 0.000 1.025 834 V CA -0.559 61.757 62.300 0.026 0.000 0.859 834 V CB 1.570 33.411 31.823 0.030 0.000 0.988 834 V HN 0.956 nan 8.190 nan 0.000 0.431 835 S N 3.938 119.671 115.700 0.055 0.000 2.617 835 S HA 0.271 4.744 4.470 0.005 0.000 0.269 835 S C 0.842 175.524 174.600 0.137 0.000 1.292 835 S CA -0.160 58.089 58.200 0.082 0.000 1.010 835 S CB 0.744 63.986 63.200 0.070 0.000 0.944 835 S HN 0.693 nan 8.310 nan 0.000 0.536 836 Y N 1.575 121.910 120.300 0.058 0.000 2.165 836 Y HA -0.132 4.419 4.550 0.002 0.000 0.286 836 Y C 2.399 178.394 175.900 0.158 0.000 1.155 836 Y CA 2.459 60.631 58.100 0.120 0.000 1.164 836 Y CB -0.606 37.903 38.460 0.083 0.000 0.978 836 Y HN 0.956 nan 8.280 nan 0.000 0.513 837 E N 0.530 120.740 120.200 0.017 0.000 2.085 837 E HA -0.231 4.121 4.350 0.005 0.000 0.194 837 E C 1.976 178.518 176.600 -0.098 0.000 0.994 837 E CA 2.148 58.498 56.400 -0.084 0.000 0.801 837 E CB -0.339 29.368 29.700 0.011 0.000 0.743 837 E HN 0.662 nan 8.360 nan 0.000 0.453 838 E N -0.879 119.314 120.200 -0.013 0.000 2.051 838 E HA -0.175 4.178 4.350 0.005 0.000 0.192 838 E C 1.876 178.480 176.600 0.006 0.000 0.991 838 E CA 1.206 57.608 56.400 0.004 0.000 0.799 838 E CB -0.348 29.377 29.700 0.042 0.000 0.748 838 E HN 0.344 nan 8.360 nan 0.000 0.449 839 F N 1.859 121.720 119.950 -0.147 0.000 2.102 839 F HA -0.230 4.298 4.527 0.001 0.000 0.298 839 F C 2.474 178.129 175.800 -0.242 0.000 1.105 839 F CA 1.663 59.569 58.000 -0.156 0.000 1.239 839 F CB -0.210 38.724 39.000 -0.109 0.000 0.991 839 F HN -0.075 nan 8.300 nan 0.000 0.474 840 Q N 0.464 119.990 119.800 -0.458 0.000 2.226 840 Q HA -0.121 4.222 4.340 0.005 0.000 0.204 840 Q C 2.084 177.873 176.000 -0.352 0.000 0.975 840 Q CA 1.732 57.197 55.803 -0.562 0.000 0.866 840 Q CB -0.711 27.580 28.738 -0.744 0.000 0.915 840 Q HN 0.378 nan 8.270 nan 0.000 0.440 841 V N 0.180 119.944 119.914 -0.250 0.000 2.343 841 V HA -0.233 3.889 4.120 0.005 0.000 0.247 841 V C 2.120 178.105 176.094 -0.182 0.000 1.051 841 V CA 1.622 63.821 62.300 -0.167 0.000 1.036 841 V CB -0.560 31.200 31.823 -0.106 0.000 0.654 841 V HN 0.377 nan 8.190 nan 0.000 0.451 842 L N -0.392 120.693 121.223 -0.229 0.000 2.109 842 L HA -0.040 4.303 4.340 0.005 0.000 0.207 842 L C 2.310 179.015 176.870 -0.274 0.000 1.086 842 L CA 1.615 56.325 54.840 -0.215 0.000 0.760 842 L CB -0.361 41.584 42.059 -0.189 0.000 0.910 842 L HN 0.118 nan 8.230 nan 0.000 0.437 843 V N -0.099 119.557 119.914 -0.430 0.000 2.343 843 V HA -0.296 3.827 4.120 0.005 0.000 0.247 843 V C 2.696 178.670 176.094 -0.200 0.000 1.051 843 V CA 2.034 64.115 62.300 -0.365 0.000 1.036 843 V CB -0.692 30.855 31.823 -0.460 0.000 0.654 843 V HN 0.447 nan 8.190 nan 0.000 0.451 844 R N -0.432 119.961 120.500 -0.178 0.000 2.096 844 R HA -0.109 4.234 4.340 0.005 0.000 0.235 844 R C 2.551 178.797 176.300 -0.090 0.000 1.127 844 R CA 1.318 57.350 56.100 -0.113 0.000 0.968 844 R CB -0.304 29.936 30.300 -0.101 0.000 0.861 844 R HN 0.497 nan 8.270 nan 0.000 0.440 845 R N 0.029 120.471 120.500 -0.096 0.000 2.066 845 R HA -0.074 4.269 4.340 0.005 0.000 0.232 845 R C 2.305 178.571 176.300 -0.058 0.000 1.131 845 R CA 1.326 57.385 56.100 -0.068 0.000 0.955 845 R CB -0.425 29.835 30.300 -0.068 0.000 0.851 845 R HN 0.038 nan 8.270 nan 0.000 0.432 846 V N 1.805 121.674 119.914 -0.076 0.000 2.392 846 V HA -0.252 3.871 4.120 0.005 0.000 0.249 846 V C 1.547 177.620 176.094 -0.036 0.000 1.059 846 V CA 1.900 64.166 62.300 -0.056 0.000 1.051 846 V CB -0.477 31.301 31.823 -0.076 0.000 0.658 846 V HN 0.282 nan 8.190 nan 0.000 0.455 847 D N 0.050 120.423 120.400 -0.046 0.000 2.104 847 D HA -0.155 4.488 4.640 0.005 0.000 0.194 847 D C 2.410 178.713 176.300 0.005 0.000 0.994 847 D CA 1.317 55.304 54.000 -0.022 0.000 0.830 847 D CB -0.272 40.506 40.800 -0.038 0.000 0.959 847 D HN 0.427 nan 8.370 nan 0.000 0.452 848 R N -0.159 120.335 120.500 -0.010 0.000 2.092 848 R HA 0.040 4.382 4.340 0.005 0.000 0.231 848 R C 2.485 178.815 176.300 0.051 0.000 1.119 848 R CA 0.794 56.902 56.100 0.014 0.000 0.970 848 R CB -0.203 30.089 30.300 -0.014 0.000 0.864 848 R HN 0.244 nan 8.270 nan 0.000 0.440 849 M N 0.238 119.850 119.600 0.021 0.000 2.132 849 M HA -0.155 4.327 4.480 0.005 0.000 0.263 849 M C 2.207 178.525 176.300 0.029 0.000 1.065 849 M CA 1.542 56.854 55.300 0.020 0.000 1.122 849 M CB -0.193 32.407 32.600 -0.000 0.000 1.365 849 M HN 0.148 nan 8.290 nan 0.000 0.411 850 E N -0.332 119.887 120.200 0.032 0.000 2.077 850 E HA -0.275 4.078 4.350 0.005 0.000 0.193 850 E C 1.833 178.465 176.600 0.053 0.000 0.989 850 E CA 1.525 57.944 56.400 0.031 0.000 0.800 850 E CB -0.015 29.702 29.700 0.029 0.000 0.746 850 E HN 0.525 nan 8.360 nan 0.000 0.452 851 H N -0.513 118.549 119.070 -0.014 0.000 2.389 851 H HA 0.003 4.562 4.556 0.006 0.000 0.299 851 H C 2.085 177.406 175.328 -0.010 0.000 1.081 851 H CA 1.986 58.027 56.048 -0.011 0.000 1.345 851 H CB 0.015 29.770 29.762 -0.012 0.000 1.393 851 H HN 0.030 nan 8.280 nan 0.000 0.520 852 S N -0.136 115.598 115.700 0.058 0.000 2.368 852 S HA -0.123 4.349 4.470 0.005 0.000 0.225 852 S C 2.232 176.804 174.600 -0.047 0.000 1.030 852 S CA 1.350 59.550 58.200 -0.000 0.000 0.999 852 S CB -0.219 62.997 63.200 0.026 0.000 0.844 852 S HN 0.393 nan 8.310 nan 0.000 0.459 853 I N 1.519 122.070 120.570 -0.031 0.000 2.286 853 I HA -0.152 4.020 4.170 0.005 0.000 0.248 853 I C 2.602 178.684 176.117 -0.058 0.000 1.115 853 I CA 1.068 62.347 61.300 -0.035 0.000 1.392 853 I CB -0.709 37.280 38.000 -0.019 0.000 1.065 853 I HN 0.370 nan 8.210 nan 0.000 0.418 854 G N -0.438 108.307 108.800 -0.091 0.000 2.421 854 G HA2 -0.306 3.657 3.960 0.005 0.000 0.216 854 G HA3 -0.306 3.657 3.960 0.005 0.000 0.216 854 G C 1.764 176.588 174.900 -0.127 0.000 1.171 854 G CA 1.012 46.045 45.100 -0.111 0.000 0.775 854 G HN 0.407 nan 8.290 nan 0.000 0.543 855 S N 0.211 115.803 115.700 -0.180 0.000 2.368 855 S HA -0.074 4.399 4.470 0.005 0.000 0.225 855 S C 2.433 176.987 174.600 -0.076 0.000 1.030 855 S CA 1.220 59.335 58.200 -0.141 0.000 0.999 855 S CB -0.297 62.812 63.200 -0.153 0.000 0.844 855 S HN 0.355 nan 8.310 nan 0.000 0.459 856 I N 0.991 121.524 120.570 -0.062 0.000 2.179 856 I HA -0.133 4.040 4.170 0.005 0.000 0.242 856 I C 2.365 178.461 176.117 -0.034 0.000 1.088 856 I CA 1.066 62.343 61.300 -0.038 0.000 1.357 856 I CB -0.417 37.566 38.000 -0.029 0.000 1.051 856 I HN 0.198 nan 8.210 nan 0.000 0.409 857 V N 0.132 120.023 119.914 -0.038 0.000 2.332 857 V HA -0.301 3.822 4.120 0.005 0.000 0.248 857 V C 2.513 178.589 176.094 -0.030 0.000 1.055 857 V CA 2.232 64.514 62.300 -0.030 0.000 1.038 857 V CB -0.585 31.220 31.823 -0.030 0.000 0.651 857 V HN 0.387 nan 8.190 nan 0.000 0.450 858 S N -0.881 114.796 115.700 -0.038 0.000 2.382 858 S HA -0.226 4.247 4.470 0.005 0.000 0.228 858 S C 2.009 176.593 174.600 -0.026 0.000 1.027 858 S CA 1.757 59.937 58.200 -0.033 0.000 0.991 858 S CB -0.243 62.931 63.200 -0.043 0.000 0.823 858 S HN 0.618 nan 8.310 nan 0.000 0.469 859 K N 0.671 121.054 120.400 -0.028 0.000 2.031 859 K HA -0.019 4.304 4.320 0.005 0.000 0.205 859 K C 2.112 178.702 176.600 -0.016 0.000 1.049 859 K CA 1.079 57.354 56.287 -0.021 0.000 0.939 859 K CB -0.234 32.253 32.500 -0.021 0.000 0.717 859 K HN 0.243 nan 8.250 nan 0.000 0.438 860 I N 1.995 122.555 120.570 -0.017 0.000 2.315 860 I HA -0.243 3.930 4.170 0.005 0.000 0.248 860 I C 1.259 177.369 176.117 -0.012 0.000 1.117 860 I CA 1.687 62.980 61.300 -0.013 0.000 1.404 860 I CB -0.172 37.821 38.000 -0.013 0.000 1.071 860 I HN 0.198 nan 8.210 nan 0.000 0.419 861 D N 0.803 121.195 120.400 -0.013 0.000 2.144 861 D HA -0.122 4.521 4.640 0.005 0.000 0.199 861 D C 2.242 178.536 176.300 -0.010 0.000 0.984 861 D CA 1.514 55.507 54.000 -0.012 0.000 0.834 861 D CB -0.311 40.481 40.800 -0.013 0.000 0.955 861 D HN 0.485 nan 8.370 nan 0.000 0.465 862 A N 0.400 123.214 122.820 -0.011 0.000 1.969 862 A HA -0.089 4.234 4.320 0.005 0.000 0.218 862 A C 2.479 180.058 177.584 -0.008 0.000 1.169 862 A CA 0.806 52.837 52.037 -0.010 0.000 0.635 862 A CB -0.531 18.463 19.000 -0.010 0.000 0.810 862 A HN 0.135 nan 8.150 nan 0.000 0.445 863 V N 0.251 120.161 119.914 -0.008 0.000 2.307 863 V HA -0.245 3.878 4.120 0.005 0.000 0.245 863 V C 2.406 178.496 176.094 -0.006 0.000 1.045 863 V CA 2.036 64.332 62.300 -0.007 0.000 1.024 863 V CB -0.544 31.275 31.823 -0.007 0.000 0.651 863 V HN 0.593 nan 8.190 nan 0.000 0.449 864 I N 0.655 121.221 120.570 -0.006 0.000 2.286 864 I HA -0.191 3.982 4.170 0.005 0.000 0.248 864 I C 2.408 178.521 176.117 -0.005 0.000 1.115 864 I CA 1.762 63.059 61.300 -0.006 0.000 1.392 864 I CB -0.491 37.506 38.000 -0.006 0.000 1.065 864 I HN 0.379 nan 8.210 nan 0.000 0.418 865 V N -0.590 119.321 119.914 -0.005 0.000 2.548 865 V HA -0.195 3.928 4.120 0.005 0.000 0.249 865 V C 2.431 178.523 176.094 -0.004 0.000 1.055 865 V CA 1.719 64.016 62.300 -0.005 0.000 1.065 865 V CB -0.857 30.963 31.823 -0.005 0.000 0.681 865 V HN 0.453 nan 8.190 nan 0.000 0.462 866 K N 0.551 120.948 120.400 -0.004 0.000 2.103 866 K HA 0.002 4.325 4.320 0.005 0.000 0.204 866 K C 2.112 178.710 176.600 -0.003 0.000 1.052 866 K CA 1.641 57.926 56.287 -0.004 0.000 0.945 866 K CB -0.311 32.187 32.500 -0.004 0.000 0.722 866 K HN 0.550 nan 8.250 nan 0.000 0.443 867 L N 0.979 122.199 121.223 -0.004 0.000 2.201 867 L HA -0.100 4.243 4.340 0.005 0.000 0.212 867 L C 2.036 178.904 176.870 -0.003 0.000 1.105 867 L CA 0.776 55.614 54.840 -0.003 0.000 0.775 867 L CB -0.215 41.842 42.059 -0.003 0.000 0.913 867 L HN 0.195 nan 8.230 nan 0.000 0.440 868 E N -0.105 120.093 120.200 -0.003 0.000 2.250 868 E HA 0.001 4.354 4.350 0.005 0.000 0.192 868 E C 2.245 178.843 176.600 -0.002 0.000 0.986 868 E CA 0.653 57.051 56.400 -0.003 0.000 0.849 868 E CB 0.101 29.799 29.700 -0.003 0.000 0.797 868 E HN 0.476 nan 8.360 nan 0.000 0.482 869 I N 0.626 121.195 120.570 -0.003 0.000 2.315 869 I HA -0.192 3.981 4.170 0.005 0.000 0.248 869 I C 2.478 178.594 176.117 -0.002 0.000 1.117 869 I CA 0.798 62.097 61.300 -0.002 0.000 1.404 869 I CB -0.114 37.884 38.000 -0.002 0.000 1.071 869 I HN 0.116 nan 8.210 nan 0.000 0.419 870 M N 0.577 120.176 119.600 -0.002 0.000 2.156 870 M HA -0.225 4.258 4.480 0.005 0.000 0.264 870 M C 2.166 178.465 176.300 -0.002 0.000 1.067 870 M CA 1.813 57.111 55.300 -0.002 0.000 1.131 870 M CB -0.022 32.577 32.600 -0.002 0.000 1.368 870 M HN 0.034 nan 8.290 nan 0.000 0.416 871 E N 0.887 121.086 120.200 -0.002 0.000 2.077 871 E HA -0.240 4.112 4.350 0.005 0.000 0.193 871 E C 2.055 178.654 176.600 -0.002 0.000 0.989 871 E CA 1.774 58.173 56.400 -0.002 0.000 0.800 871 E CB -0.407 29.292 29.700 -0.002 0.000 0.746 871 E HN 0.496 nan 8.360 nan 0.000 0.452 872 R N 0.581 121.080 120.500 -0.002 0.000 2.090 872 R HA 0.049 4.392 4.340 0.005 0.000 0.228 872 R C 2.002 178.301 176.300 -0.001 0.000 1.110 872 R CA 1.423 57.522 56.100 -0.001 0.000 0.973 872 R CB -0.706 29.593 30.300 -0.002 0.000 0.869 872 R HN 0.176 nan 8.270 nan 0.000 0.440 873 A N 1.736 124.555 122.820 -0.001 0.000 1.969 873 A HA -0.126 4.197 4.320 0.005 0.000 0.218 873 A C 2.218 179.801 177.584 -0.001 0.000 1.169 873 A CA 1.445 53.481 52.037 -0.001 0.000 0.635 873 A CB -0.429 18.570 19.000 -0.001 0.000 0.810 873 A HN 0.446 nan 8.150 nan 0.000 0.445 874 K N -0.259 120.140 120.400 -0.001 0.000 2.031 874 K HA 0.006 4.329 4.320 0.005 0.000 0.205 874 K C 1.845 178.444 176.600 -0.001 0.000 1.049 874 K CA 1.094 57.380 56.287 -0.001 0.000 0.939 874 K CB -0.264 32.235 32.500 -0.001 0.000 0.717 874 K HN 0.479 nan 8.250 nan 0.000 0.438 875 L N 0.931 122.153 121.223 -0.001 0.000 2.083 875 L HA -0.171 4.172 4.340 0.005 0.000 0.209 875 L C 2.669 179.539 176.870 -0.001 0.000 1.083 875 L CA 1.274 56.114 54.840 -0.001 0.000 0.752 875 L CB -0.358 41.700 42.059 -0.001 0.000 0.899 875 L HN 0.228 nan 8.230 nan 0.000 0.433 876 K N 0.387 120.786 120.400 -0.001 0.000 2.025 876 K HA -0.216 4.107 4.320 0.005 0.000 0.207 876 K C 2.346 178.946 176.600 -0.001 0.000 1.049 876 K CA 1.221 57.508 56.287 -0.001 0.000 0.933 876 K CB 0.001 32.501 32.500 -0.001 0.000 0.714 876 K HN 0.075 nan 8.250 nan 0.000 0.438 877 R N 0.618 121.118 120.500 -0.001 0.000 2.083 877 R HA -0.126 4.217 4.340 0.005 0.000 0.237 877 R C 2.272 178.572 176.300 -0.001 0.000 1.137 877 R CA 1.709 57.809 56.100 -0.001 0.000 0.951 877 R CB -0.044 30.255 30.300 -0.001 0.000 0.851 877 R HN 0.155 nan 8.270 nan 0.000 0.434 878 R N -0.251 120.248 120.500 -0.001 0.000 2.096 878 R HA -0.162 4.181 4.340 0.005 0.000 0.235 878 R C 2.223 178.522 176.300 -0.001 0.000 1.127 878 R CA 1.577 57.677 56.100 -0.001 0.000 0.968 878 R CB -0.180 30.119 30.300 -0.001 0.000 0.861 878 R HN 0.242 nan 8.270 nan 0.000 0.440 879 E N 0.662 120.861 120.200 -0.001 0.000 2.047 879 E HA -0.112 4.241 4.350 0.005 0.000 0.191 879 E C 1.838 178.438 176.600 -0.001 0.000 0.987 879 E CA 1.177 57.576 56.400 -0.001 0.000 0.799 879 E CB -0.148 29.552 29.700 -0.001 0.000 0.752 879 E HN 0.009 nan 8.360 nan 0.000 0.449 880 V N 0.846 120.759 119.914 -0.001 0.000 2.332 880 V HA -0.233 3.889 4.120 0.005 0.000 0.248 880 V C 2.453 178.547 176.094 -0.001 0.000 1.055 880 V CA 1.793 64.092 62.300 -0.001 0.000 1.038 880 V CB -0.610 31.213 31.823 -0.001 0.000 0.651 880 V HN 0.349 nan 8.190 nan 0.000 0.450 881 L N 1.156 122.379 121.223 -0.001 0.000 2.156 881 L HA 0.094 4.437 4.340 0.005 0.000 0.208 881 L C 2.296 179.165 176.870 -0.001 0.000 1.095 881 L CA 2.173 57.013 54.840 -0.001 0.000 0.770 881 L CB -1.232 40.826 42.059 -0.001 0.000 0.914 881 L HN 0.244 nan 8.230 nan 0.000 0.439 882 G N -0.534 108.265 108.800 -0.001 0.000 2.422 882 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 882 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 882 G C 1.738 176.638 174.900 -0.000 0.000 1.146 882 G CA 0.743 45.843 45.100 -0.001 0.000 0.769 882 G HN 0.409 nan 8.290 nan 0.000 0.547 883 R N -0.279 120.221 120.500 -0.000 0.000 2.115 883 R HA 0.156 4.499 4.340 0.005 0.000 0.230 883 R C 2.553 178.853 176.300 -0.000 0.000 1.111 883 R CA 0.534 56.634 56.100 -0.000 0.000 0.976 883 R CB -0.355 29.945 30.300 -0.000 0.000 0.870 883 R HN 0.327 nan 8.270 nan 0.000 0.445 884 L N 0.542 121.765 121.223 -0.000 0.000 2.056 884 L HA -0.161 4.181 4.340 0.005 0.000 0.207 884 L C 2.292 179.162 176.870 -0.000 0.000 1.078 884 L CA 1.178 56.018 54.840 -0.000 0.000 0.749 884 L CB -0.431 41.628 42.059 -0.000 0.000 0.901 884 L HN 0.200 nan 8.230 nan 0.000 0.433 885 L N -0.537 120.686 121.223 -0.000 0.000 2.083 885 L HA -0.220 4.123 4.340 0.005 0.000 0.209 885 L C 2.220 179.090 176.870 -0.000 0.000 1.083 885 L CA 0.936 55.776 54.840 -0.000 0.000 0.752 885 L CB -0.627 41.432 42.059 -0.000 0.000 0.899 885 L HN 0.273 nan 8.230 nan 0.000 0.433 886 D N 0.256 120.655 120.400 -0.000 0.000 2.123 886 D HA -0.148 4.495 4.640 0.005 0.000 0.196 886 D C 2.131 178.431 176.300 -0.000 0.000 0.992 886 D CA 1.586 55.586 54.000 -0.000 0.000 0.833 886 D CB -0.254 40.546 40.800 -0.000 0.000 0.954 886 D HN 0.358 nan 8.370 nan 0.000 0.455 887 G N 0.453 109.253 108.800 -0.000 0.000 2.408 887 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 887 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 887 G C 1.871 176.771 174.900 -0.000 0.000 1.150 887 G CA 0.523 45.623 45.100 -0.000 0.000 0.776 887 G HN 0.228 nan 8.290 nan 0.000 0.542 888 V N 1.423 121.337 119.914 -0.000 0.000 2.358 888 V HA -0.083 4.040 4.120 0.005 0.000 0.246 888 V C 3.307 179.400 176.094 -0.000 0.000 1.047 888 V CA 1.894 64.194 62.300 -0.000 0.000 1.035 888 V CB -0.727 31.096 31.823 -0.000 0.000 0.658 888 V HN 0.461 nan 8.190 nan 0.000 0.452 889 A N -0.411 122.409 122.820 -0.000 0.000 1.883 889 A HA -0.231 4.092 4.320 0.005 0.000 0.217 889 A C 2.215 179.799 177.584 -0.000 0.000 1.186 889 A CA 1.815 53.852 52.037 -0.000 0.000 0.624 889 A CB -0.472 18.527 19.000 -0.000 0.000 0.822 889 A HN 0.518 nan 8.150 nan 0.000 0.444 890 E N -0.300 119.900 120.200 -0.000 0.000 2.077 890 E HA -0.218 4.135 4.350 0.005 0.000 0.193 890 E C 1.724 178.323 176.600 -0.000 0.000 0.989 890 E CA 1.630 58.030 56.400 -0.000 0.000 0.800 890 E CB -0.412 29.288 29.700 -0.000 0.000 0.746 890 E HN 0.751 nan 8.360 nan 0.000 0.452 891 D N 0.609 121.009 120.400 -0.000 0.000 2.117 891 D HA -0.159 4.483 4.640 0.005 0.000 0.198 891 D C 1.941 178.241 176.300 -0.000 0.000 0.982 891 D CA 0.911 54.911 54.000 -0.000 0.000 0.828 891 D CB 0.088 40.888 40.800 -0.000 0.000 0.967 891 D HN -0.026 nan 8.370 nan 0.000 0.464 892 E N 0.546 120.745 120.200 -0.000 0.000 2.085 892 E HA -0.239 4.114 4.350 0.005 0.000 0.194 892 E C 2.183 178.783 176.600 -0.000 0.000 0.994 892 E CA 1.293 57.693 56.400 -0.000 0.000 0.801 892 E CB -0.091 29.609 29.700 -0.000 0.000 0.743 892 E HN 0.533 nan 8.360 nan 0.000 0.453 893 R N -0.574 119.925 120.500 -0.000 0.000 2.127 893 R HA 0.054 4.396 4.340 0.005 0.000 0.217 893 R C 2.270 178.570 176.300 -0.000 0.000 1.074 893 R CA 1.081 57.181 56.100 -0.000 0.000 0.991 893 R CB -0.219 30.081 30.300 -0.000 0.000 0.895 893 R HN 0.140 nan 8.270 nan 0.000 0.450 894 L N 0.256 121.479 121.223 -0.000 0.000 2.749 894 L HA 0.394 4.737 4.340 0.005 0.000 0.242 894 L C 1.259 178.129 176.870 -0.000 0.000 1.103 894 L CA -0.141 54.699 54.840 -0.000 0.000 0.906 894 L CB 0.457 42.516 42.059 -0.000 0.000 1.228 894 L HN 0.270 nan 8.230 nan 0.000 0.517 895 G N 0.000 108.800 108.800 -0.000 0.000 5.446 895 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 895 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 895 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 895 G HN 0.000 nan 8.290 nan 0.000 0.925