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 2bez_1_C DATA FIRST_RESID 896 DATA SEQUENCE NVLYENQKQI ANQFNKAISQ IQESLTTTST ALGKLQDVVN QNAQALNTLV DATA SEQUENCE KQLSSNFGAI SSVLNDILSR LDKVEAE 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 896 N HA 0.000 nan 4.740 nan 0.000 0.000 896 N C 0.000 175.510 175.510 -0.001 0.000 0.000 896 N CA 0.000 53.049 53.050 -0.001 0.000 0.000 896 N CB 0.000 38.487 38.487 -0.001 0.000 0.000 897 V N 0.907 120.820 119.914 -0.001 0.000 2.300 897 V HA 0.633 4.753 4.120 -0.000 0.000 0.241 897 V C 2.938 179.031 176.094 -0.001 0.000 1.034 897 V CA 2.700 64.999 62.300 -0.001 0.000 1.021 897 V CB -1.079 30.744 31.823 -0.001 0.000 0.662 897 V HN 1.371 nan 8.190 nan 0.000 0.458 898 L N -0.974 120.248 121.223 -0.002 0.000 2.591 898 L HA 0.382 4.722 4.340 -0.000 0.000 0.228 898 L C 2.475 179.342 176.870 -0.005 0.000 1.133 898 L CA 1.739 56.577 54.840 -0.004 0.000 0.880 898 L CB -2.243 39.813 42.059 -0.004 0.000 1.033 898 L HN 0.915 nan 8.230 nan 0.000 0.450 899 Y N -1.136 119.161 120.300 -0.004 0.000 2.448 899 Y HA 0.310 4.860 4.550 -0.000 0.000 0.289 899 Y C 2.358 178.256 175.900 -0.004 0.000 1.114 899 Y CA 1.809 59.906 58.100 -0.005 0.000 1.235 899 Y CB -0.510 37.947 38.460 -0.004 0.000 1.045 899 Y HN 0.583 nan 8.280 nan 0.000 0.554 900 E N 1.067 121.266 120.200 -0.002 0.000 2.435 900 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 900 E C 1.646 178.247 176.600 0.000 0.000 1.029 900 E CA 1.153 57.553 56.400 0.000 0.000 0.865 900 E CB -1.785 27.916 29.700 0.002 0.000 0.833 900 E HN 0.934 nan 8.360 nan 0.000 0.510 901 N N -0.181 118.518 118.700 -0.001 0.000 2.331 901 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 901 N C 2.288 177.795 175.510 -0.005 0.000 1.019 901 N CA 1.701 54.750 53.050 -0.002 0.000 0.881 901 N CB -0.628 37.857 38.487 -0.003 0.000 0.972 901 N HN 0.718 nan 8.380 nan 0.000 0.435 902 Q N -0.739 119.056 119.800 -0.008 0.000 2.389 902 Q HA 0.295 4.635 4.340 -0.000 0.000 0.204 902 Q C 2.320 178.313 176.000 -0.010 0.000 0.944 902 Q CA 1.457 57.251 55.803 -0.015 0.000 0.908 902 Q CB -1.026 27.700 28.738 -0.019 0.000 1.002 902 Q HN 0.920 nan 8.270 nan 0.000 0.493 903 K N -0.605 119.794 120.400 -0.002 0.000 2.400 903 K HA 0.298 4.618 4.320 -0.000 0.000 0.194 903 K C 2.263 178.870 176.600 0.012 0.000 1.033 903 K CA 1.321 57.611 56.287 0.005 0.000 1.021 903 K CB -0.823 31.680 32.500 0.005 0.000 0.808 903 K HN 0.773 nan 8.250 nan 0.000 0.505 904 Q N 0.124 119.931 119.800 0.011 0.000 2.020 904 Q HA 0.192 4.532 4.340 -0.000 0.000 0.198 904 Q C 2.713 178.730 176.000 0.028 0.000 0.974 904 Q CA 2.258 58.071 55.803 0.017 0.000 0.829 904 Q CB -1.460 27.286 28.738 0.013 0.000 0.894 904 Q HN 1.088 nan 8.270 nan 0.000 0.433 905 I N 0.821 121.403 120.570 0.020 0.000 2.194 905 I HA 0.072 4.242 4.170 -0.000 0.000 0.246 905 I C 2.837 178.989 176.117 0.059 0.000 1.093 905 I CA 2.757 64.074 61.300 0.028 0.000 1.355 905 I CB -1.754 36.239 38.000 -0.010 0.000 1.046 905 I HN 0.716 nan 8.210 nan 0.000 0.413 906 A N 0.626 123.469 122.820 0.039 0.000 1.898 906 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 906 A C 2.365 180.014 177.584 0.110 0.000 1.181 906 A CA 2.260 54.337 52.037 0.067 0.000 0.620 906 A CB -1.704 17.314 19.000 0.030 0.000 0.819 906 A HN 1.135 nan 8.150 nan 0.000 0.442 907 N N -0.451 118.292 118.700 0.072 0.000 2.166 907 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 907 N C 1.932 177.484 175.510 0.070 0.000 1.019 907 N CA 1.736 54.822 53.050 0.061 0.000 0.856 907 N CB -0.484 38.026 38.487 0.038 0.000 0.993 907 N HN 0.564 nan 8.380 nan 0.000 0.426 908 Q N -0.775 119.075 119.800 0.085 0.000 1.994 908 Q HA 0.077 4.417 4.340 -0.000 0.000 0.198 908 Q C 1.983 178.043 176.000 0.100 0.000 0.976 908 Q CA 0.834 56.684 55.803 0.077 0.000 0.828 908 Q CB -0.986 27.797 28.738 0.075 0.000 0.894 908 Q HN 0.744 nan 8.270 nan 0.000 0.432 909 F N 2.068 122.019 119.950 0.000 0.000 2.154 909 F HA -0.297 4.230 4.527 0.000 0.000 0.301 909 F C 1.903 177.703 175.800 0.000 0.000 1.087 909 F CA 1.751 59.751 58.000 0.000 0.000 1.274 909 F CB -0.134 38.866 39.000 0.000 0.000 1.009 909 F HN 0.156 nan 8.300 nan 0.000 0.485 910 N N 0.184 118.972 118.700 0.146 0.000 2.080 910 N HA -0.156 4.584 4.740 -0.000 0.000 0.189 910 N C 2.078 177.556 175.510 -0.054 0.000 1.036 910 N CA 2.414 55.489 53.050 0.041 0.000 0.846 910 N CB -0.394 38.150 38.487 0.095 0.000 1.015 910 N HN 0.304 nan 8.380 nan 0.000 0.423 911 K N 0.298 120.683 120.400 -0.024 0.000 2.097 911 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 911 K C 2.078 178.638 176.600 -0.068 0.000 1.049 911 K CA 1.477 57.744 56.287 -0.034 0.000 0.933 911 K CB -1.254 31.240 32.500 -0.010 0.000 0.717 911 K HN 0.400 nan 8.250 nan 0.000 0.442 912 A N 0.490 123.250 122.820 -0.101 0.000 1.929 912 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 912 A C 2.226 179.702 177.584 -0.180 0.000 1.176 912 A CA 1.349 53.312 52.037 -0.123 0.000 0.628 912 A CB -0.141 18.788 19.000 -0.119 0.000 0.816 912 A HN 0.371 nan 8.150 nan 0.000 0.444 913 I N -0.140 120.259 120.570 -0.285 0.000 2.361 913 I HA -0.124 4.045 4.170 -0.000 0.000 0.251 913 I C 2.602 178.629 176.117 -0.150 0.000 1.133 913 I CA 1.306 62.437 61.300 -0.280 0.000 1.413 913 I CB -1.119 36.639 38.000 -0.404 0.000 1.073 913 I HN 0.274 nan 8.210 nan 0.000 0.424 914 S N -0.283 115.349 115.700 -0.114 0.000 2.382 914 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 914 S C 1.942 176.507 174.600 -0.058 0.000 1.027 914 S CA 1.085 59.244 58.200 -0.068 0.000 0.991 914 S CB -0.004 63.167 63.200 -0.048 0.000 0.823 914 S HN 0.418 nan 8.310 nan 0.000 0.469 915 Q N 0.437 120.199 119.800 -0.064 0.000 2.123 915 Q HA 0.082 4.422 4.340 -0.000 0.000 0.199 915 Q C 2.132 178.101 176.000 -0.051 0.000 0.966 915 Q CA 0.969 56.742 55.803 -0.050 0.000 0.845 915 Q CB -0.378 28.332 28.738 -0.047 0.000 0.907 915 Q HN 0.578 nan 8.270 nan 0.000 0.439 916 I N 0.570 121.099 120.570 -0.069 0.000 2.286 916 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 916 I C 2.365 178.452 176.117 -0.051 0.000 1.104 916 I CA 0.880 62.142 61.300 -0.063 0.000 1.397 916 I CB -0.113 37.836 38.000 -0.086 0.000 1.072 916 I HN 0.207 nan 8.210 nan 0.000 0.417 917 Q N 0.213 119.980 119.800 -0.056 0.000 2.135 917 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 917 Q C 2.156 178.138 176.000 -0.030 0.000 0.981 917 Q CA 1.540 57.318 55.803 -0.041 0.000 0.856 917 Q CB -0.134 28.579 28.738 -0.041 0.000 0.902 917 Q HN 0.458 nan 8.270 nan 0.000 0.425 918 E N 0.114 120.296 120.200 -0.031 0.000 2.106 918 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 918 E C 2.106 178.693 176.600 -0.021 0.000 0.984 918 E CA 1.314 57.700 56.400 -0.023 0.000 0.806 918 E CB 0.085 29.771 29.700 -0.023 0.000 0.750 918 E HN 0.335 nan 8.360 nan 0.000 0.458 919 S N 0.403 116.089 115.700 -0.024 0.000 2.402 919 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 919 S C 2.124 176.714 174.600 -0.017 0.000 1.021 919 S CA 0.648 58.836 58.200 -0.020 0.000 0.974 919 S CB -0.428 62.758 63.200 -0.023 0.000 0.800 919 S HN 0.255 nan 8.310 nan 0.000 0.484 920 L N 1.680 122.892 121.223 -0.019 0.000 2.109 920 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 920 L C 3.163 180.026 176.870 -0.013 0.000 1.086 920 L CA 1.659 56.489 54.840 -0.016 0.000 0.760 920 L CB -1.373 40.675 42.059 -0.017 0.000 0.910 920 L HN 0.595 nan 8.230 nan 0.000 0.437 921 T N -4.898 109.648 114.554 -0.013 0.000 2.942 921 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 921 T C 1.800 176.494 174.700 -0.009 0.000 1.062 921 T CA 1.330 63.423 62.100 -0.011 0.000 1.139 921 T CB -0.453 68.408 68.868 -0.011 0.000 0.883 921 T HN 0.130 nan 8.240 nan 0.000 0.468 922 T N 2.185 116.733 114.554 -0.010 0.000 2.777 922 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 922 T C 2.229 176.924 174.700 -0.008 0.000 1.040 922 T CA 1.805 63.900 62.100 -0.009 0.000 1.141 922 T CB -0.870 67.992 68.868 -0.010 0.000 0.868 922 T HN 0.476 nan 8.240 nan 0.000 0.444 923 T N 1.484 116.033 114.554 -0.008 0.000 2.746 923 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 923 T C 2.310 177.006 174.700 -0.006 0.000 1.039 923 T CA 1.525 63.621 62.100 -0.007 0.000 1.142 923 T CB -0.478 68.385 68.868 -0.008 0.000 0.866 923 T HN 0.388 nan 8.240 nan 0.000 0.444 924 S N 0.345 116.041 115.700 -0.006 0.000 2.368 924 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 924 S C 2.203 176.800 174.600 -0.005 0.000 1.030 924 S CA 1.876 60.073 58.200 -0.005 0.000 0.999 924 S CB -0.718 62.478 63.200 -0.006 0.000 0.844 924 S HN 0.524 nan 8.310 nan 0.000 0.459 925 T N 1.910 116.461 114.554 -0.005 0.000 2.777 925 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 925 T C 2.090 176.788 174.700 -0.004 0.000 1.040 925 T CA 1.287 63.385 62.100 -0.004 0.000 1.141 925 T CB -0.692 68.173 68.868 -0.005 0.000 0.868 925 T HN 0.536 nan 8.240 nan 0.000 0.444 926 A N 1.247 124.064 122.820 -0.004 0.000 1.902 926 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 926 A C 2.284 179.866 177.584 -0.003 0.000 1.181 926 A CA 1.204 53.239 52.037 -0.004 0.000 0.623 926 A CB -0.852 18.145 19.000 -0.004 0.000 0.818 926 A HN 0.472 nan 8.150 nan 0.000 0.443 927 L N -0.692 120.529 121.223 -0.003 0.000 2.083 927 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 927 L C 2.814 179.683 176.870 -0.002 0.000 1.083 927 L CA 1.052 55.890 54.840 -0.003 0.000 0.752 927 L CB -0.769 41.288 42.059 -0.003 0.000 0.899 927 L HN 0.490 nan 8.230 nan 0.000 0.433 928 G N -0.083 108.715 108.800 -0.003 0.000 2.418 928 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 928 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 928 G C 1.707 176.605 174.900 -0.002 0.000 1.158 928 G CA 0.501 45.600 45.100 -0.002 0.000 0.771 928 G HN 0.290 nan 8.290 nan 0.000 0.545 929 K N -0.220 120.179 120.400 -0.002 0.000 2.057 929 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 929 K C 2.502 179.101 176.600 -0.002 0.000 1.050 929 K CA 0.601 56.887 56.287 -0.002 0.000 0.935 929 K CB -0.253 32.246 32.500 -0.002 0.000 0.715 929 K HN 0.246 nan 8.250 nan 0.000 0.439 930 L N 1.080 122.302 121.223 -0.002 0.000 2.046 930 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 930 L C 2.871 179.740 176.870 -0.001 0.000 1.077 930 L CA 1.347 56.187 54.840 -0.001 0.000 0.747 930 L CB -0.432 41.626 42.059 -0.001 0.000 0.896 930 L HN 0.311 nan 8.230 nan 0.000 0.432 931 Q N 0.164 119.964 119.800 -0.001 0.000 2.096 931 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 931 Q C 1.684 177.684 176.000 -0.001 0.000 0.982 931 Q CA 2.118 57.920 55.803 -0.001 0.000 0.850 931 Q CB 0.023 28.761 28.738 -0.001 0.000 0.901 931 Q HN 0.441 nan 8.270 nan 0.000 0.422 932 D N -0.259 120.141 120.400 -0.001 0.000 2.097 932 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 932 D C 1.990 178.289 176.300 -0.001 0.000 0.989 932 D CA 1.354 55.353 54.000 -0.001 0.000 0.827 932 D CB -0.184 40.615 40.800 -0.001 0.000 0.966 932 D HN 0.157 nan 8.370 nan 0.000 0.456 933 V N 0.445 120.359 119.914 -0.001 0.000 2.379 933 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 933 V C 2.624 178.718 176.094 -0.000 0.000 1.044 933 V CA 0.827 63.126 62.300 -0.001 0.000 1.036 933 V CB -0.348 31.475 31.823 -0.001 0.000 0.664 933 V HN 0.049 nan 8.190 nan 0.000 0.453 934 V N 0.908 120.822 119.914 -0.000 0.000 2.287 934 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 934 V C 2.334 178.428 176.094 0.000 0.000 1.053 934 V CA 2.323 64.624 62.300 0.000 0.000 1.027 934 V CB -0.802 31.021 31.823 0.000 0.000 0.646 934 V HN 0.580 nan 8.190 nan 0.000 0.447 935 N N 0.046 118.746 118.700 0.000 0.000 2.216 935 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 935 N C 2.117 177.627 175.510 -0.000 0.000 1.017 935 N CA 1.650 54.700 53.050 0.000 0.000 0.861 935 N CB -0.598 37.889 38.487 -0.000 0.000 0.986 935 N HN 0.671 nan 8.380 nan 0.000 0.428 936 Q N 1.403 121.203 119.800 -0.001 0.000 2.084 936 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 936 Q C 1.825 177.825 176.000 -0.001 0.000 0.978 936 Q CA 1.675 57.477 55.803 -0.001 0.000 0.844 936 Q CB -0.903 nan 28.738 nan 0.000 0.898 936 Q HN 0.395 nan 8.270 nan 0.000 0.426 937 N N 0.127 118.827 118.700 -0.000 0.000 2.270 937 N HA 0.080 4.820 4.740 -0.000 0.000 0.181 937 N C 1.977 177.488 175.510 0.001 0.000 1.016 937 N CA 1.401 54.451 53.050 0.000 0.000 0.870 937 N CB -0.390 38.098 38.487 0.001 0.000 0.979 937 N HN 0.636 nan 8.380 nan 0.000 0.431 938 A N 0.973 123.793 122.820 0.001 0.000 1.877 938 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 938 A C 2.246 179.831 177.584 0.002 0.000 1.186 938 A CA 1.718 53.757 52.037 0.002 0.000 0.620 938 A CB -0.723 18.278 19.000 0.002 0.000 0.822 938 A HN 0.242 nan 8.150 nan 0.000 0.443 939 Q N -0.052 119.748 119.800 0.001 0.000 2.061 939 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 939 Q C 2.067 178.066 176.000 -0.001 0.000 0.984 939 Q CA 2.461 58.264 55.803 -0.000 0.000 0.846 939 Q CB -0.701 28.037 28.738 -0.001 0.000 0.902 939 Q HN 0.562 nan 8.270 nan 0.000 0.421 940 A N 0.152 122.971 122.820 -0.001 0.000 1.883 940 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 940 A C 2.035 179.618 177.584 -0.002 0.000 1.186 940 A CA 1.671 53.707 52.037 -0.002 0.000 0.624 940 A CB -1.000 17.999 19.000 -0.002 0.000 0.822 940 A HN 0.483 nan 8.150 nan 0.000 0.444 941 L N 0.449 121.673 121.223 0.001 0.000 2.017 941 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 941 L C 1.846 178.718 176.870 0.004 0.000 1.073 941 L CA 2.271 57.112 54.840 0.003 0.000 0.745 941 L CB -0.931 41.132 42.059 0.006 0.000 0.894 941 L HN 0.352 nan 8.230 nan 0.000 0.432 942 N N -1.033 117.670 118.700 0.004 0.000 2.166 942 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 942 N C 1.714 177.225 175.510 0.002 0.000 1.019 942 N CA 1.770 54.823 53.050 0.004 0.000 0.856 942 N CB -0.598 37.892 38.487 0.004 0.000 0.993 942 N HN 0.398 nan 8.380 nan 0.000 0.426 943 T N 1.804 116.356 114.554 -0.002 0.000 2.708 943 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 943 T C 1.970 176.663 174.700 -0.010 0.000 1.037 943 T CA 0.592 62.689 62.100 -0.006 0.000 1.146 943 T CB -0.381 68.483 68.868 -0.007 0.000 0.865 943 T HN 0.081 nan 8.240 nan 0.000 0.435 944 L N 1.439 122.656 121.223 -0.010 0.000 2.013 944 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 944 L C 2.457 179.319 176.870 -0.013 0.000 1.073 944 L CA 1.634 56.465 54.840 -0.015 0.000 0.753 944 L CB -0.835 41.218 42.059 -0.010 0.000 0.890 944 L HN 0.092 nan 8.230 nan 0.000 0.432 945 V N -0.014 119.902 119.914 0.003 0.000 2.343 945 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 945 V C 2.647 178.748 176.094 0.011 0.000 1.051 945 V CA 2.108 64.418 62.300 0.016 0.000 1.036 945 V CB -0.838 31.000 31.823 0.025 0.000 0.654 945 V HN 0.565 nan 8.190 nan 0.000 0.451 946 K N -0.052 120.349 120.400 0.002 0.000 2.009 946 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 946 K C 2.246 178.837 176.600 -0.015 0.000 1.049 946 K CA 2.059 58.345 56.287 -0.001 0.000 0.929 946 K CB -0.194 32.304 32.500 -0.003 0.000 0.714 946 K HN 0.530 nan 8.250 nan 0.000 0.440 947 Q N 0.351 120.132 119.800 -0.031 0.000 2.119 947 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 947 Q C 2.319 178.259 176.000 -0.100 0.000 0.972 947 Q CA 1.369 57.140 55.803 -0.054 0.000 0.847 947 Q CB -0.074 28.631 28.738 -0.054 0.000 0.903 947 Q HN 0.374 nan 8.270 nan 0.000 0.433 948 L N 0.109 121.265 121.223 -0.112 0.000 2.046 948 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 948 L C 2.438 179.214 176.870 -0.157 0.000 1.077 948 L CA 0.911 55.616 54.840 -0.225 0.000 0.747 948 L CB -0.368 41.600 42.059 -0.152 0.000 0.896 948 L HN 0.113 nan 8.230 nan 0.000 0.432 949 S N -0.856 114.849 115.700 0.008 0.000 2.383 949 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 949 S C 2.206 176.840 174.600 0.057 0.000 1.026 949 S CA 1.457 59.716 58.200 0.098 0.000 0.981 949 S CB -0.162 63.083 63.200 0.074 0.000 0.818 949 S HN 0.417 nan 8.310 nan 0.000 0.472 950 S N 2.249 117.949 115.700 -0.000 0.000 2.359 950 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 950 S C 1.777 176.363 174.600 -0.024 0.000 1.035 950 S CA 1.354 59.549 58.200 -0.008 0.000 1.018 950 S CB -0.486 62.701 63.200 -0.022 0.000 0.876 950 S HN 0.434 nan 8.310 nan 0.000 0.448 951 N N 0.502 119.140 118.700 -0.104 0.000 2.188 951 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 951 N C 1.302 176.763 175.510 -0.081 0.000 1.018 951 N CA 1.055 54.018 53.050 -0.145 0.000 0.858 951 N CB -0.649 37.673 38.487 -0.276 0.000 0.989 951 N HN 0.416 nan 8.380 nan 0.000 0.426 952 F N 0.860 120.810 119.950 -0.000 0.000 2.259 952 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 952 F C 2.441 178.241 175.800 -0.000 0.000 1.088 952 F CA 0.553 58.553 58.000 -0.000 0.000 1.358 952 F CB -1.050 37.950 39.000 -0.000 0.000 1.040 952 F HN 0.039 nan 8.300 nan 0.000 0.505 953 G N -0.232 108.674 108.800 0.176 0.000 2.421 953 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 953 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 953 G C 1.958 176.902 174.900 0.072 0.000 1.171 953 G CA 0.991 46.151 45.100 0.099 0.000 0.775 953 G HN 0.434 nan 8.290 nan 0.000 0.543 954 A N 0.738 123.590 122.820 0.054 0.000 1.877 954 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 954 A C 2.431 180.044 177.584 0.048 0.000 1.186 954 A CA 1.420 53.479 52.037 0.036 0.000 0.620 954 A CB -0.409 18.600 19.000 0.015 0.000 0.822 954 A HN 0.380 nan 8.150 nan 0.000 0.443 955 I N -0.766 119.848 120.570 0.073 0.000 2.163 955 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 955 I C 2.852 179.016 176.117 0.078 0.000 1.085 955 I CA 1.558 62.910 61.300 0.087 0.000 1.347 955 I CB -0.362 37.722 38.000 0.140 0.000 1.044 955 I HN 0.410 nan 8.210 nan 0.000 0.408 956 S N -0.077 115.677 115.700 0.090 0.000 2.359 956 S HA -0.286 4.184 4.470 -0.000 0.000 0.223 956 S C 2.302 176.923 174.600 0.035 0.000 1.039 956 S CA 2.284 60.516 58.200 0.053 0.000 1.042 956 S CB -0.400 62.828 63.200 0.047 0.000 0.915 956 S HN 0.480 nan 8.310 nan 0.000 0.439 957 S N -0.198 115.524 115.700 0.036 0.000 2.356 957 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 957 S C 1.854 176.466 174.600 0.021 0.000 1.032 957 S CA 1.602 59.817 58.200 0.025 0.000 1.005 957 S CB -0.570 62.644 63.200 0.024 0.000 0.867 957 S HN 0.406 nan 8.310 nan 0.000 0.449 958 V N 2.124 122.052 119.914 0.024 0.000 2.358 958 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 958 V C 2.401 178.506 176.094 0.018 0.000 1.047 958 V CA 1.768 64.079 62.300 0.019 0.000 1.035 958 V CB -0.721 31.115 31.823 0.020 0.000 0.658 958 V HN 0.464 nan 8.190 nan 0.000 0.452 959 L N 0.187 121.424 121.223 0.023 0.000 2.042 959 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 959 L C 2.493 179.371 176.870 0.013 0.000 1.076 959 L CA 1.575 56.426 54.840 0.019 0.000 0.749 959 L CB -0.777 41.296 42.059 0.022 0.000 0.893 959 L HN 0.380 nan 8.230 nan 0.000 0.432 960 N N -0.153 118.555 118.700 0.013 0.000 2.166 960 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 960 N C 1.539 177.053 175.510 0.008 0.000 1.019 960 N CA 1.525 54.581 53.050 0.009 0.000 0.856 960 N CB -0.360 38.132 38.487 0.008 0.000 0.993 960 N HN 0.339 nan 8.380 nan 0.000 0.426 961 D N 0.928 121.333 120.400 0.009 0.000 2.097 961 D HA -0.035 4.605 4.640 -0.000 0.000 0.195 961 D C 2.060 178.364 176.300 0.007 0.000 0.989 961 D CA 0.714 54.718 54.000 0.008 0.000 0.827 961 D CB -0.192 40.613 40.800 0.008 0.000 0.966 961 D HN 0.188 nan 8.370 nan 0.000 0.456 962 I N 0.060 120.634 120.570 0.008 0.000 2.208 962 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 962 I C 2.477 178.597 176.117 0.006 0.000 1.097 962 I CA 0.720 62.024 61.300 0.007 0.000 1.363 962 I CB -0.191 37.814 38.000 0.009 0.000 1.051 962 I HN 0.114 nan 8.210 nan 0.000 0.413 963 L N -0.531 120.695 121.223 0.006 0.000 2.046 963 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 963 L C 2.715 179.587 176.870 0.003 0.000 1.077 963 L CA 1.363 56.206 54.840 0.004 0.000 0.747 963 L CB -0.575 41.486 42.059 0.004 0.000 0.896 963 L HN 0.219 nan 8.230 nan 0.000 0.432 964 S N -0.325 115.377 115.700 0.004 0.000 2.368 964 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 964 S C 2.128 176.730 174.600 0.003 0.000 1.030 964 S CA 1.209 59.411 58.200 0.003 0.000 0.999 964 S CB -0.036 63.166 63.200 0.003 0.000 0.844 964 S HN 0.306 nan 8.310 nan 0.000 0.459 965 R N 0.201 120.703 120.500 0.003 0.000 2.075 965 R HA 0.114 4.454 4.340 -0.000 0.000 0.232 965 R C 2.368 178.670 176.300 0.003 0.000 1.126 965 R CA 1.272 57.374 56.100 0.003 0.000 0.963 965 R CB -0.376 29.927 30.300 0.004 0.000 0.858 965 R HN 0.373 nan 8.270 nan 0.000 0.435 966 L N 0.616 121.841 121.223 0.003 0.000 2.109 966 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 966 L C 1.490 178.362 176.870 0.002 0.000 1.086 966 L CA 1.190 56.032 54.840 0.003 0.000 0.760 966 L CB -0.298 41.763 42.059 0.003 0.000 0.910 966 L HN 0.201 nan 8.230 nan 0.000 0.437 967 D N 0.088 120.489 120.400 0.002 0.000 2.116 967 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 967 D C 2.052 178.353 176.300 0.001 0.000 0.998 967 D CA 1.417 55.418 54.000 0.001 0.000 0.836 967 D CB -0.012 40.788 40.800 0.001 0.000 0.951 967 D HN 0.183 nan 8.370 nan 0.000 0.449 968 K N 0.337 120.738 120.400 0.002 0.000 2.057 968 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 968 K C 1.982 178.583 176.600 0.001 0.000 1.050 968 K CA 0.581 56.869 56.287 0.001 0.000 0.935 968 K CB 0.022 32.523 32.500 0.002 0.000 0.715 968 K HN -0.077 nan 8.250 nan 0.000 0.439 969 V N 1.395 121.310 119.914 0.002 0.000 2.626 969 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 969 V C 1.683 177.778 176.094 0.001 0.000 1.067 969 V CA 1.709 64.010 62.300 0.001 0.000 1.081 969 V CB -0.260 31.564 31.823 0.002 0.000 0.686 969 V HN 0.359 nan 8.190 nan 0.000 0.468 970 E N -0.026 120.175 120.200 0.001 0.000 2.230 970 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 970 E C 2.153 178.753 176.600 0.001 0.000 0.987 970 E CA 0.918 57.319 56.400 0.001 0.000 0.841 970 E CB -0.150 29.550 29.700 0.001 0.000 0.783 970 E HN 0.570 nan 8.360 nan 0.000 0.481 971 A N 0.882 123.702 122.820 0.001 0.000 2.169 971 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 971 A C 1.141 178.726 177.584 0.001 0.000 1.153 971 A CA 1.051 53.088 52.037 0.001 0.000 0.756 971 A CB -0.243 18.757 19.000 0.001 0.000 0.813 971 A HN 0.250 nan 8.150 nan 0.000 0.471 972 E N 0.000 120.200 120.200 0.001 0.000 0.000 972 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 972 E CA 0.000 56.400 56.400 0.001 0.000 0.000 972 E CB 0.000 29.701 29.700 0.001 0.000 0.000 972 E HN 0.000 nan 8.360 nan 0.000 0.000