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 2ek1_1_B DATA FIRST_RESID 875 DATA SEQUENCE PTVIKVQNXP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG XPTGEAXVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGP 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 875 P HA 0.000 nan 4.420 nan 0.000 0.000 875 P C 0.000 177.324 177.300 0.039 0.000 0.000 875 P CA 0.000 63.115 63.100 0.024 0.000 0.000 875 P CB 0.000 31.708 31.700 0.013 0.000 0.000 876 T N -1.057 113.543 114.554 0.077 0.000 2.809 876 T HA 0.600 4.950 4.350 0.000 0.000 0.284 876 T C 0.034 174.812 174.700 0.130 0.000 0.992 876 T CA -0.496 61.658 62.100 0.089 0.000 0.957 876 T CB 2.126 71.051 68.868 0.095 0.000 0.942 876 T HN 0.295 nan 8.240 nan 0.000 0.439 877 V N 3.697 123.655 119.914 0.074 0.000 2.617 877 V HA 0.860 4.980 4.120 0.000 0.000 0.298 877 V C 0.049 176.201 176.094 0.097 0.000 1.048 877 V CA -1.044 61.290 62.300 0.057 0.000 0.964 877 V CB 0.684 32.504 31.823 -0.004 0.000 1.004 877 V HN 1.092 nan 8.190 nan 0.000 0.466 878 I N 0.496 121.136 120.570 0.115 0.000 3.067 878 I HA 0.749 4.919 4.170 0.000 0.000 0.312 878 I C -0.491 175.675 176.117 0.082 0.000 1.073 878 I CA -1.177 60.202 61.300 0.132 0.000 1.016 878 I CB 2.118 40.258 38.000 0.234 0.000 1.227 878 I HN 0.811 nan 8.210 nan 0.000 0.456 879 K N 2.550 122.998 120.400 0.079 0.000 2.156 879 K HA 0.721 5.041 4.320 0.000 0.000 0.254 879 K C -1.691 174.953 176.600 0.073 0.000 0.950 879 K CA -0.620 55.698 56.287 0.052 0.000 0.849 879 K CB 2.060 34.579 32.500 0.032 0.000 1.100 879 K HN 0.609 nan 8.250 nan 0.000 0.434 880 V N 3.830 123.772 119.914 0.048 0.000 2.495 880 V HA 0.367 4.487 4.120 0.000 0.000 0.298 880 V C -0.759 175.325 176.094 -0.016 0.000 1.031 880 V CA -0.751 61.567 62.300 0.030 0.000 0.871 880 V CB 1.550 33.385 31.823 0.021 0.000 0.988 880 V HN 0.854 nan 8.190 nan 0.000 0.432 881 Q N 2.865 122.652 119.800 -0.022 0.000 2.433 881 Q HA 0.555 4.895 4.340 0.000 0.000 0.279 881 Q C -0.258 175.729 176.000 -0.022 0.000 1.105 881 Q CA -0.672 55.120 55.803 -0.019 0.000 0.815 881 Q CB 2.601 31.340 28.738 0.000 0.000 1.403 881 Q HN 0.871 nan 8.270 nan 0.000 0.435 885 F N -0.270 119.649 119.950 -0.053 0.000 2.293 885 F HA -0.071 4.456 4.527 0.000 0.000 0.300 885 F C 1.255 177.020 175.800 -0.058 0.000 1.086 885 F CA 0.935 58.898 58.000 -0.062 0.000 1.375 885 F CB 0.236 39.204 39.000 -0.052 0.000 1.045 885 F HN 0.269 nan 8.300 nan 0.000 0.516 886 T N -0.741 113.899 114.554 0.144 0.000 2.753 886 T HA 0.545 4.895 4.350 0.000 0.000 0.297 886 T C -0.714 174.010 174.700 0.041 0.000 0.981 886 T CA -0.622 61.518 62.100 0.068 0.000 0.956 886 T CB 1.392 70.294 68.868 0.056 0.000 0.936 886 T HN -0.058 nan 8.240 nan 0.000 0.463 887 V N 2.804 122.729 119.914 0.020 0.000 3.012 887 V HA 0.806 4.926 4.120 0.000 0.000 0.307 887 V C -0.486 175.615 176.094 0.012 0.000 1.166 887 V CA -0.491 61.816 62.300 0.011 0.000 0.974 887 V CB 2.476 34.296 31.823 -0.005 0.000 1.040 887 V HN 1.278 nan 8.190 nan 0.000 0.428 888 S N 6.083 121.795 115.700 0.019 0.000 2.651 888 S HA 0.542 5.012 4.470 0.000 0.000 0.291 888 S C 0.992 175.611 174.600 0.033 0.000 1.141 888 S CA -0.844 57.371 58.200 0.025 0.000 1.027 888 S CB 1.481 64.698 63.200 0.028 0.000 1.043 888 S HN 0.664 nan 8.310 nan 0.000 0.530 889 I N 1.218 121.809 120.570 0.035 0.000 2.286 889 I HA -0.134 4.036 4.170 0.000 0.000 0.248 889 I C 2.297 178.454 176.117 0.067 0.000 1.115 889 I CA 1.461 62.789 61.300 0.046 0.000 1.392 889 I CB -1.626 36.396 38.000 0.037 0.000 1.065 889 I HN 0.825 nan 8.210 nan 0.000 0.418 890 D N 1.225 121.658 120.400 0.056 0.000 2.106 890 D HA -0.241 4.399 4.640 0.000 0.000 0.191 890 D C 2.091 178.439 176.300 0.081 0.000 0.997 890 D CA 1.688 55.726 54.000 0.063 0.000 0.834 890 D CB 0.023 40.849 40.800 0.043 0.000 0.956 890 D HN 0.387 nan 8.370 nan 0.000 0.448 891 E N -0.489 119.752 120.200 0.068 0.000 2.085 891 E HA -0.153 4.197 4.350 0.000 0.000 0.194 891 E C 2.427 179.098 176.600 0.118 0.000 0.994 891 E CA 0.862 57.307 56.400 0.076 0.000 0.801 891 E CB -0.095 29.632 29.700 0.046 0.000 0.743 891 E HN 0.442 nan 8.360 nan 0.000 0.453 892 I N 0.543 121.184 120.570 0.118 0.000 2.226 892 I HA -0.253 3.917 4.170 0.000 0.000 0.245 892 I C 1.975 178.316 176.117 0.374 0.000 1.100 892 I CA 0.560 61.976 61.300 0.193 0.000 1.374 892 I CB -0.146 37.950 38.000 0.159 0.000 1.057 892 I HN 0.142 nan 8.210 nan 0.000 0.413 893 L N 0.289 121.684 121.223 0.287 0.000 2.093 893 L HA -0.192 4.148 4.340 0.000 0.000 0.208 893 L C 2.064 179.140 176.870 0.343 0.000 1.085 893 L CA 1.754 56.788 54.840 0.324 0.000 0.755 893 L CB -1.301 40.880 42.059 0.204 0.000 0.904 893 L HN 0.213 nan 8.230 nan 0.000 0.435 894 D N -1.050 119.496 120.400 0.244 0.000 2.117 894 D HA -0.232 4.408 4.640 0.000 0.000 0.197 894 D C 2.115 178.546 176.300 0.218 0.000 0.987 894 D CA 0.921 55.036 54.000 0.192 0.000 0.829 894 D CB -0.233 40.627 40.800 0.100 0.000 0.961 894 D HN 0.258 nan 8.370 nan 0.000 0.460 895 F N 0.087 120.045 119.950 0.014 0.000 2.161 895 F HA -0.188 4.339 4.527 0.000 0.000 0.300 895 F C 1.375 177.027 175.800 -0.246 0.000 1.089 895 F CA 1.214 59.111 58.000 -0.172 0.000 1.282 895 F CB -0.094 38.694 39.000 -0.353 0.000 1.010 895 F HN -0.146 nan 8.300 nan 0.000 0.485 896 F N -1.167 118.968 119.950 0.308 0.000 2.641 896 F HA 0.142 4.669 4.527 0.000 0.000 0.302 896 F C 0.047 176.038 175.800 0.317 0.000 1.098 896 F CA -0.666 57.476 58.000 0.237 0.000 1.318 896 F CB -1.241 37.942 39.000 0.305 0.000 1.035 896 F HN -0.188 nan 8.300 nan 0.000 0.551 897 Y N 1.496 121.965 120.300 0.280 0.000 2.881 897 Y HA 0.251 4.801 4.550 0.000 0.000 0.335 897 Y C 1.318 177.384 175.900 0.277 0.000 1.263 897 Y CA 0.924 59.161 58.100 0.227 0.000 1.572 897 Y CB 0.213 38.746 38.460 0.121 0.000 1.237 897 Y HN 0.401 nan 8.280 nan 0.000 0.568 898 G N 3.401 111.964 108.800 -0.396 0.000 2.234 898 G HA2 -0.303 3.657 3.960 0.000 0.000 0.235 898 G HA3 -0.303 3.657 3.960 0.000 0.000 0.235 898 G C -0.255 174.514 174.900 -0.218 0.000 0.997 898 G CA 0.111 44.975 45.100 -0.394 0.000 0.623 898 G HN 0.672 nan 8.290 nan 0.000 0.514 899 Y N 0.345 120.676 120.300 0.052 0.000 2.453 899 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 899 Y C 1.003 177.012 175.900 0.182 0.000 1.186 899 Y CA -0.729 57.459 58.100 0.147 0.000 1.200 899 Y CB 1.178 39.818 38.460 0.300 0.000 1.247 899 Y HN 0.049 nan 8.280 nan 0.000 0.482 900 Q N 1.632 121.634 119.800 0.336 0.000 2.844 900 Q HA 0.233 4.573 4.340 0.000 0.000 0.235 900 Q C -0.990 175.143 176.000 0.221 0.000 1.336 900 Q CA -0.405 55.535 55.803 0.229 0.000 1.026 900 Q CB 0.318 29.141 28.738 0.141 0.000 1.513 900 Q HN 0.367 nan 8.270 nan 0.000 0.577 901 V N 3.557 123.518 119.914 0.078 0.000 2.485 901 V HA -0.004 4.116 4.120 0.000 0.000 0.287 901 V C 0.634 176.626 176.094 -0.170 0.000 1.022 901 V CA 0.043 62.184 62.300 -0.265 0.000 1.067 901 V CB 0.290 31.969 31.823 -0.241 0.000 0.967 901 V HN 0.642 nan 8.190 nan 0.000 0.479 902 I N 8.693 129.128 120.570 -0.226 0.000 2.662 902 I HA 0.071 4.241 4.170 0.000 0.000 0.285 902 I C -1.823 174.231 176.117 -0.104 0.000 1.161 902 I CA -1.103 60.125 61.300 -0.121 0.000 1.415 902 I CB 0.542 38.475 38.000 -0.112 0.000 1.385 902 I HN 0.483 nan 8.210 nan 0.000 0.552 903 P HA -0.053 nan 4.420 nan 0.000 0.260 903 P C 0.780 178.056 177.300 -0.040 0.000 1.172 903 P CA 0.845 63.924 63.100 -0.034 0.000 0.760 903 P CB 0.431 32.123 31.700 -0.012 0.000 0.773 904 G N 2.829 111.607 108.800 -0.036 0.000 2.184 904 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 904 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 904 G C 0.976 175.847 174.900 -0.048 0.000 0.975 904 G CA 0.561 45.641 45.100 -0.032 0.000 0.642 904 G HN 0.630 nan 8.290 nan 0.000 0.536 905 S N -1.093 114.559 115.700 -0.080 0.000 2.575 905 S HA 0.458 4.928 4.470 0.000 0.000 0.215 905 S C 0.855 175.391 174.600 -0.107 0.000 0.966 905 S CA 0.523 58.663 58.200 -0.099 0.000 0.911 905 S CB 0.646 63.758 63.200 -0.145 0.000 0.780 905 S HN 0.810 nan 8.310 nan 0.000 0.514 906 V N 3.372 123.232 119.914 -0.092 0.000 2.446 906 V HA 0.260 4.380 4.120 0.000 0.000 0.276 906 V C 0.647 176.718 176.094 -0.038 0.000 1.030 906 V CA -0.677 61.577 62.300 -0.076 0.000 1.033 906 V CB -0.684 31.114 31.823 -0.042 0.000 0.993 906 V HN 0.762 nan 8.190 nan 0.000 0.477 907 C N 5.598 124.876 119.300 -0.035 0.000 2.397 907 C HA 0.690 5.150 4.460 0.000 0.000 0.325 907 C C -0.439 174.550 174.990 -0.001 0.000 1.201 907 C CA -1.363 57.654 59.018 -0.002 0.000 1.377 907 C CB 0.001 27.745 27.740 0.007 0.000 2.038 907 C HN 0.737 nan 8.230 nan 0.000 0.457 908 L N 3.324 124.557 121.223 0.016 0.000 2.410 908 L HA 0.291 4.631 4.340 0.000 0.000 0.273 908 L C 0.597 177.440 176.870 -0.044 0.000 1.152 908 L CA 0.369 55.176 54.840 -0.056 0.000 0.855 908 L CB 0.335 42.340 42.059 -0.090 0.000 1.129 908 L HN 0.726 nan 8.230 nan 0.000 0.463 909 K N 3.222 123.538 120.400 -0.139 0.000 2.249 909 K HA 0.359 4.679 4.320 0.000 0.000 0.280 909 K C -1.234 175.198 176.600 -0.279 0.000 1.033 909 K CA -0.291 55.940 56.287 -0.092 0.000 0.946 909 K CB 0.794 33.243 32.500 -0.086 0.000 1.005 909 K HN 0.240 nan 8.250 nan 0.000 0.469 910 Y N 1.802 122.053 120.300 -0.082 0.000 2.409 910 Y HA 0.137 4.686 4.550 -0.000 0.000 0.339 910 Y C 0.630 176.483 175.900 -0.078 0.000 1.033 910 Y CA -1.149 56.896 58.100 -0.091 0.000 1.094 910 Y CB 1.101 39.519 38.460 -0.070 0.000 1.210 910 Y HN 0.691 nan 8.280 nan 0.000 0.456 911 N N 0.281 118.997 118.700 0.026 0.000 2.374 911 N HA 0.063 4.803 4.740 0.000 0.000 0.284 911 N C 0.459 175.991 175.510 0.038 0.000 1.280 911 N CA -0.323 52.732 53.050 0.010 0.000 0.963 911 N CB 0.364 38.835 38.487 -0.026 0.000 1.141 911 N HN 0.511 nan 8.380 nan 0.000 0.565 912 E N -0.483 119.730 120.200 0.021 0.000 2.160 912 E HA -0.146 4.204 4.350 0.000 0.000 0.195 912 E C 0.948 177.560 176.600 0.020 0.000 0.991 912 E CA 1.617 58.028 56.400 0.019 0.000 0.810 912 E CB -0.318 29.390 29.700 0.012 0.000 0.742 912 E HN 0.642 nan 8.360 nan 0.000 0.466 913 K N 0.106 120.521 120.400 0.025 0.000 2.487 913 K HA 0.235 4.555 4.320 0.000 0.000 0.192 913 K C 0.734 177.357 176.600 0.038 0.000 1.027 913 K CA 0.356 56.659 56.287 0.026 0.000 1.054 913 K CB 0.288 32.803 32.500 0.026 0.000 0.824 913 K HN 0.200 nan 8.250 nan 0.000 0.510 917 T N -1.534 112.469 114.554 -0.919 0.000 3.130 917 T HA 0.425 4.775 4.350 0.000 0.000 0.288 917 T C 0.920 175.211 174.700 -0.682 0.000 0.936 917 T CA 1.307 62.838 62.100 -0.949 0.000 0.897 917 T CB -0.457 68.141 68.868 -0.451 0.000 1.178 917 T HN 1.160 nan 8.240 nan 0.000 0.543 918 G N 1.860 110.374 108.800 -0.477 0.000 2.143 918 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 918 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 918 G C -0.307 174.537 174.900 -0.092 0.000 0.991 918 G CA 0.356 45.403 45.100 -0.088 0.000 0.689 918 G HN 0.580 nan 8.290 nan 0.000 0.522 919 E N -0.549 119.556 120.200 -0.158 0.000 2.277 919 E HA 0.796 5.146 4.350 0.000 0.000 0.266 919 E C 0.125 176.661 176.600 -0.108 0.000 0.901 919 E CA -0.233 56.103 56.400 -0.106 0.000 0.782 919 E CB 2.197 31.840 29.700 -0.096 0.000 1.228 919 E HN 0.901 nan 8.360 nan 0.000 0.424 923 A N 4.202 126.723 122.820 -0.498 0.000 2.324 923 A HA 1.012 5.332 4.320 0.000 0.000 0.330 923 A C -1.269 175.940 177.584 -0.625 0.000 1.165 923 A CA -0.307 51.493 52.037 -0.395 0.000 0.813 923 A CB 0.894 19.781 19.000 -0.187 0.000 1.197 923 A HN 0.660 nan 8.150 nan 0.000 0.484 924 F N -0.117 119.790 119.950 -0.072 0.000 2.561 924 F HA 0.412 4.939 4.527 0.000 0.000 0.321 924 F C 1.219 177.006 175.800 -0.023 0.000 1.065 924 F CA -0.491 57.482 58.000 -0.046 0.000 0.934 924 F CB 2.105 41.089 39.000 -0.026 0.000 1.215 924 F HN 0.803 nan 8.300 nan 0.000 0.471 925 E N 0.481 120.789 120.200 0.180 0.000 2.085 925 E HA -0.115 4.235 4.350 0.000 0.000 0.194 925 E C 0.280 176.935 176.600 0.092 0.000 0.994 925 E CA 1.377 57.836 56.400 0.098 0.000 0.801 925 E CB 0.181 29.927 29.700 0.077 0.000 0.743 925 E HN 0.498 nan 8.360 nan 0.000 0.453 926 S N -1.500 114.267 115.700 0.111 0.000 2.599 926 S HA 0.391 4.861 4.470 0.000 0.000 0.294 926 S C 0.378 175.012 174.600 0.056 0.000 1.094 926 S CA -0.927 57.312 58.200 0.064 0.000 0.931 926 S CB 2.347 65.569 63.200 0.036 0.000 1.093 926 S HN 0.104 nan 8.310 nan 0.000 0.488 927 R N 0.861 121.382 120.500 0.034 0.000 2.096 927 R HA -0.077 4.263 4.340 0.000 0.000 0.235 927 R C 0.905 177.195 176.300 -0.017 0.000 1.127 927 R CA 2.145 58.256 56.100 0.018 0.000 0.968 927 R CB -0.646 29.664 30.300 0.017 0.000 0.861 927 R HN 0.746 nan 8.270 nan 0.000 0.440 928 D N 0.451 120.841 120.400 -0.016 0.000 2.144 928 D HA -0.148 4.492 4.640 0.000 0.000 0.199 928 D C 1.650 177.912 176.300 -0.063 0.000 0.984 928 D CA 0.954 54.936 54.000 -0.030 0.000 0.834 928 D CB -0.079 40.709 40.800 -0.019 0.000 0.955 928 D HN 0.312 nan 8.370 nan 0.000 0.465 929 E N 0.702 120.856 120.200 -0.077 0.000 2.051 929 E HA -0.109 4.241 4.350 0.000 0.000 0.192 929 E C 2.111 178.438 176.600 -0.455 0.000 0.991 929 E CA 0.818 57.126 56.400 -0.153 0.000 0.799 929 E CB -0.211 29.453 29.700 -0.061 0.000 0.748 929 E HN 0.182 nan 8.360 nan 0.000 0.449 930 A N 0.753 123.277 122.820 -0.494 0.000 1.865 930 A HA -0.199 4.121 4.320 0.000 0.000 0.217 930 A C 2.493 179.889 177.584 -0.312 0.000 1.191 930 A CA 2.371 54.029 52.037 -0.631 0.000 0.623 930 A CB -1.128 17.825 19.000 -0.079 0.000 0.826 930 A HN 0.258 nan 8.150 nan 0.000 0.444 931 T N 0.219 114.685 114.554 -0.146 0.000 2.699 931 T HA -0.124 4.226 4.350 0.000 0.000 0.268 931 T C 2.136 176.799 174.700 -0.061 0.000 1.036 931 T CA 1.869 63.927 62.100 -0.070 0.000 1.147 931 T CB -0.453 68.392 68.868 -0.037 0.000 0.862 931 T HN 0.636 nan 8.240 nan 0.000 0.446 932 A N 1.217 124.000 122.820 -0.062 0.000 1.897 932 A HA 0.254 4.574 4.320 0.000 0.000 0.215 932 A C 2.677 180.276 177.584 0.025 0.000 1.181 932 A CA 1.704 53.759 52.037 0.030 0.000 0.620 932 A CB -1.146 17.916 19.000 0.103 0.000 0.821 932 A HN 0.498 nan 8.150 nan 0.000 0.443 933 A N -0.463 122.283 122.820 -0.123 0.000 1.892 933 A HA -0.100 4.220 4.320 0.000 0.000 0.218 933 A C 2.250 179.778 177.584 -0.094 0.000 1.188 933 A CA 2.080 53.928 52.037 -0.314 0.000 0.631 933 A CB -1.030 17.742 19.000 -0.380 0.000 0.822 933 A HN 0.417 nan 8.150 nan 0.000 0.447 934 V N -0.196 119.700 119.914 -0.030 0.000 2.358 934 V HA -0.223 3.897 4.120 0.000 0.000 0.246 934 V C 2.401 178.505 176.094 0.017 0.000 1.047 934 V CA 1.982 64.305 62.300 0.037 0.000 1.035 934 V CB -0.543 31.303 31.823 0.038 0.000 0.658 934 V HN 0.571 nan 8.190 nan 0.000 0.452 935 I N 0.089 120.660 120.570 0.002 0.000 2.286 935 I HA -0.156 4.014 4.170 0.000 0.000 0.245 935 I C 2.028 178.150 176.117 0.008 0.000 1.104 935 I CA 1.338 62.644 61.300 0.010 0.000 1.397 935 I CB -0.353 37.654 38.000 0.012 0.000 1.072 935 I HN 0.329 nan 8.210 nan 0.000 0.417 936 D N 0.553 120.957 120.400 0.006 0.000 2.289 936 D HA 0.008 4.648 4.640 0.000 0.000 0.207 936 D C 1.915 178.182 176.300 -0.055 0.000 0.966 936 D CA 1.057 55.061 54.000 0.008 0.000 0.868 936 D CB 0.170 41.028 40.800 0.096 0.000 0.943 936 D HN 0.348 nan 8.370 nan 0.000 0.514 937 L N 0.009 121.169 121.223 -0.106 0.000 2.693 937 L HA 0.169 4.509 4.340 0.000 0.000 0.235 937 L C 0.571 177.446 176.870 0.009 0.000 1.127 937 L CA -0.461 54.279 54.840 -0.166 0.000 0.914 937 L CB -0.135 41.679 42.059 -0.409 0.000 1.193 937 L HN -0.198 nan 8.230 nan 0.000 0.502 938 N N 0.868 119.591 118.700 0.038 0.000 2.492 938 N HA -0.043 4.697 4.740 0.000 0.000 0.262 938 N C 0.524 176.070 175.510 0.060 0.000 1.202 938 N CA 0.803 53.897 53.050 0.073 0.000 0.926 938 N CB 0.428 38.946 38.487 0.052 0.000 1.078 938 N HN 0.095 nan 8.380 nan 0.000 0.454 939 D N -0.310 120.136 120.400 0.077 0.000 2.911 939 D HA -0.198 4.442 4.640 0.000 0.000 0.199 939 D C -0.569 175.775 176.300 0.073 0.000 1.041 939 D CA 0.838 54.873 54.000 0.058 0.000 1.013 939 D CB -0.545 40.275 40.800 0.033 0.000 1.093 939 D HN 0.602 nan 8.370 nan 0.000 0.431 940 R N 0.546 121.113 120.500 0.113 0.000 2.679 940 R HA 0.403 4.743 4.340 0.000 0.000 0.269 940 R C -2.096 174.349 176.300 0.242 0.000 1.076 940 R CA -0.801 55.370 56.100 0.117 0.000 1.160 940 R CB 0.401 30.691 30.300 -0.016 0.000 1.054 940 R HN 0.192 nan 8.270 nan 0.000 0.507 941 P HA 0.310 nan 4.420 nan 0.000 0.282 941 P C -0.697 176.719 177.300 0.194 0.000 1.259 941 P CA -0.268 62.917 63.100 0.141 0.000 0.826 941 P CB 1.154 32.896 31.700 0.070 0.000 1.064 942 I N 0.524 121.123 120.570 0.049 0.000 2.468 942 I HA 0.416 4.586 4.170 0.000 0.000 0.285 942 I C 0.920 177.038 176.117 0.002 0.000 1.039 942 I CA -0.154 61.148 61.300 0.004 0.000 1.074 942 I CB 1.420 39.323 38.000 -0.163 0.000 1.228 942 I HN 0.721 nan 8.210 nan 0.000 0.436 943 G N 4.863 113.674 108.800 0.018 0.000 2.547 943 G HA2 -0.304 3.656 3.960 0.000 0.000 0.271 943 G HA3 -0.304 3.656 3.960 0.000 0.000 0.271 943 G C 0.478 175.382 174.900 0.007 0.000 1.209 943 G CA 0.343 45.447 45.100 0.008 0.000 0.959 943 G HN 0.829 nan 8.290 nan 0.000 0.563 944 S N -0.023 115.675 115.700 -0.003 0.000 2.597 944 S HA 0.444 4.914 4.470 0.000 0.000 0.224 944 S C 0.771 175.368 174.600 -0.005 0.000 0.955 944 S CA 0.419 58.617 58.200 -0.003 0.000 0.933 944 S CB 0.201 63.395 63.200 -0.010 0.000 0.788 944 S HN 0.731 nan 8.310 nan 0.000 0.488 945 R N 1.390 121.886 120.500 -0.007 0.000 2.460 945 R HA 0.452 4.792 4.340 0.000 0.000 0.303 945 R C -0.712 175.588 176.300 -0.001 0.000 0.968 945 R CA -0.614 55.480 56.100 -0.010 0.000 0.889 945 R CB 1.223 31.511 30.300 -0.019 0.000 1.123 945 R HN 0.171 nan 8.270 nan 0.000 0.455 946 K N 1.943 122.346 120.400 0.005 0.000 2.312 946 K HA 0.190 4.510 4.320 0.000 0.000 0.287 946 K C -0.276 176.327 176.600 0.005 0.000 1.062 946 K CA -0.356 55.943 56.287 0.020 0.000 0.934 946 K CB 1.436 33.949 32.500 0.022 0.000 1.027 946 K HN 0.201 nan 8.250 nan 0.000 0.478 947 V N 4.021 123.935 119.914 -0.000 0.000 2.732 947 V HA 0.104 4.224 4.120 0.000 0.000 0.297 947 V C -0.048 176.046 176.094 0.000 0.000 1.060 947 V CA -0.389 61.880 62.300 -0.052 0.000 1.038 947 V CB 1.080 32.768 31.823 -0.226 0.000 1.003 947 V HN 0.671 nan 8.190 nan 0.000 0.481 948 K N 5.238 125.636 120.400 -0.003 0.000 2.274 948 K HA 0.646 4.966 4.320 0.000 0.000 0.262 948 K C -1.585 175.039 176.600 0.039 0.000 0.961 948 K CA -0.716 55.586 56.287 0.025 0.000 0.833 948 K CB 1.599 34.111 32.500 0.020 0.000 1.102 948 K HN 0.231 nan 8.250 nan 0.000 0.436 949 L N 1.984 123.249 121.223 0.070 0.000 2.325 949 L HA 0.476 4.816 4.340 0.000 0.000 0.278 949 L C 0.032 176.950 176.870 0.080 0.000 1.023 949 L CA 0.035 54.937 54.840 0.103 0.000 0.811 949 L CB 1.692 43.851 42.059 0.166 0.000 1.249 949 L HN 0.913 nan 8.230 nan 0.000 0.431 950 S N 0.375 116.124 115.700 0.080 0.000 2.607 950 S HA 0.985 5.455 4.470 0.000 0.000 0.273 950 S C -0.242 174.397 174.600 0.065 0.000 1.148 950 S CA -0.147 58.089 58.200 0.060 0.000 0.833 950 S CB 1.738 64.963 63.200 0.043 0.000 1.130 950 S HN 1.536 nan 8.310 nan 0.000 0.470 951 G N 1.020 109.849 108.800 0.049 0.000 2.627 951 G HA2 0.073 4.033 3.960 0.000 0.000 0.214 951 G HA3 0.073 4.033 3.960 0.000 0.000 0.214 951 G C -3.098 171.831 174.900 0.048 0.000 1.331 951 G CA -0.354 44.775 45.100 0.047 0.000 0.891 951 G HN 0.859 nan 8.290 nan 0.000 0.539 952 P HA 0.000 nan 4.420 nan 0.000 0.216 952 P CA 0.000 63.129 63.100 0.049 0.000 0.800 952 P CB 0.000 31.733 31.700 0.055 0.000 0.726