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 2xdp_1_A DATA FIRST_RESID 876 DATA SEQUENCE EKVISVGQTV ITKHRNTRYY SCRVMAVTSQ TFYEVMFDDG SFSRDTFPED DATA SEQUENCE IVSRDCLKLG PPAEGEVVQV KWPDGKLYGA KYFGSNIAHM YQVEFEDGSQ DATA SEQUENCE IAMKREDIYT LDEELPKRV 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 876 E HA 0.000 nan 4.350 nan 0.000 0.291 876 E C 0.000 176.599 176.600 -0.002 0.000 1.382 876 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 876 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 877 K N 1.180 121.579 120.400 -0.002 0.000 2.270 877 K HA 0.579 4.904 4.320 0.009 0.000 0.276 877 K C 0.178 176.777 176.600 -0.002 0.000 1.023 877 K CA -0.273 56.013 56.287 -0.001 0.000 0.955 877 K CB 1.965 34.464 32.500 -0.001 0.000 0.975 877 K HN 0.123 nan 8.250 nan 0.000 0.471 878 V N 3.984 123.898 119.914 -0.001 0.000 2.530 878 V HA 0.132 4.257 4.120 0.009 0.000 0.282 878 V C 0.416 176.510 176.094 -0.001 0.000 1.048 878 V CA -0.679 61.620 62.300 -0.001 0.000 0.997 878 V CB 0.729 32.552 31.823 -0.000 0.000 0.987 878 V HN 0.621 nan 8.190 nan 0.000 0.477 879 I N 4.202 124.771 120.570 -0.001 0.000 2.336 879 I HA 0.482 4.658 4.170 0.009 0.000 0.292 879 I C 0.294 176.412 176.117 0.001 0.000 0.991 879 I CA 0.268 61.568 61.300 -0.000 0.000 1.227 879 I CB 1.403 39.403 38.000 -0.001 0.000 1.366 879 I HN 0.602 nan 8.210 nan 0.000 0.466 880 S N 4.378 120.079 115.700 0.002 0.000 2.599 880 S HA 0.554 5.030 4.470 0.009 0.000 0.294 880 S C -0.194 174.408 174.600 0.003 0.000 1.094 880 S CA -0.669 57.532 58.200 0.002 0.000 0.931 880 S CB 2.508 65.709 63.200 0.002 0.000 1.093 880 S HN 0.297 nan 8.310 nan 0.000 0.488 881 V N 2.032 121.948 119.914 0.003 0.000 2.720 881 V HA 0.325 4.450 4.120 0.009 0.000 0.307 881 V C 1.520 177.617 176.094 0.004 0.000 1.071 881 V CA 1.867 64.169 62.300 0.004 0.000 1.199 881 V CB 0.046 31.872 31.823 0.003 0.000 0.900 881 V HN 1.356 nan 8.190 nan 0.000 0.494 882 G N 3.122 111.924 108.800 0.005 0.000 2.195 882 G HA2 -0.267 3.698 3.960 0.009 0.000 0.246 882 G HA3 -0.267 3.698 3.960 0.009 0.000 0.246 882 G C 0.288 175.191 174.900 0.005 0.000 0.984 882 G CA 0.413 45.516 45.100 0.005 0.000 0.633 882 G HN 0.791 nan 8.290 nan 0.000 0.525 883 Q N 1.046 120.849 119.800 0.005 0.000 2.293 883 Q HA 0.537 4.883 4.340 0.009 0.000 0.251 883 Q C -0.180 175.824 176.000 0.007 0.000 0.930 883 Q CA 0.128 55.934 55.803 0.005 0.000 0.893 883 Q CB 0.514 29.254 28.738 0.004 0.000 1.215 883 Q HN 0.215 nan 8.270 nan 0.000 0.425 884 T N 3.466 118.024 114.554 0.007 0.000 2.780 884 T HA 0.436 4.791 4.350 0.009 0.000 0.294 884 T C -0.382 174.323 174.700 0.009 0.000 0.949 884 T CA -0.529 61.576 62.100 0.009 0.000 1.074 884 T CB 0.632 69.504 68.868 0.008 0.000 0.910 884 T HN 0.490 nan 8.240 nan 0.000 0.501 885 V N 0.919 120.840 119.914 0.012 0.000 3.158 885 V HA 0.722 4.847 4.120 0.009 0.000 0.311 885 V C -1.111 174.994 176.094 0.019 0.000 1.181 885 V CA -1.283 61.024 62.300 0.012 0.000 1.054 885 V CB 1.916 33.744 31.823 0.009 0.000 1.085 885 V HN 0.554 nan 8.190 nan 0.000 0.446 886 I N 2.322 122.901 120.570 0.017 0.000 2.404 886 I HA 0.626 4.802 4.170 0.009 0.000 0.293 886 I C 0.380 176.513 176.117 0.026 0.000 0.992 886 I CA 0.067 61.383 61.300 0.027 0.000 1.149 886 I CB 1.539 39.551 38.000 0.020 0.000 1.315 886 I HN 1.079 nan 8.210 nan 0.000 0.446 887 T N 2.985 117.574 114.554 0.059 0.000 2.888 887 T HA 0.546 4.901 4.350 0.009 0.000 0.284 887 T C -0.372 174.319 174.700 -0.016 0.000 1.017 887 T CA -0.934 61.171 62.100 0.009 0.000 1.022 887 T CB 2.502 71.404 68.868 0.057 0.000 1.013 887 T HN 0.540 nan 8.240 nan 0.000 0.465 888 K N 1.185 121.460 120.400 -0.208 0.000 2.182 888 K HA 0.336 4.661 4.320 0.009 0.000 0.262 888 K C -1.030 175.305 176.600 -0.440 0.000 0.957 888 K CA -0.788 55.405 56.287 -0.155 0.000 0.842 888 K CB 0.678 33.122 32.500 -0.095 0.000 1.099 888 K HN 0.784 nan 8.250 nan 0.000 0.438 889 H N 4.085 123.167 119.070 0.020 0.000 2.970 889 H HA 0.231 4.793 4.556 0.009 0.000 0.315 889 H C -0.606 174.736 175.328 0.022 0.000 0.992 889 H CA -0.763 55.296 56.048 0.018 0.000 1.363 889 H CB 1.235 31.007 29.762 0.016 0.000 1.532 889 H HN 0.457 nan 8.280 nan 0.000 0.514 890 R N 1.671 122.219 120.500 0.079 0.000 2.490 890 R HA 0.135 4.480 4.340 0.009 0.000 0.278 890 R C 0.417 176.754 176.300 0.062 0.000 1.069 890 R CA -0.253 55.884 56.100 0.062 0.000 1.080 890 R CB 0.660 30.982 30.300 0.037 0.000 1.030 890 R HN 0.420 nan 8.270 nan 0.000 0.491 891 N N 0.834 119.559 118.700 0.042 0.000 2.651 891 N HA 0.051 4.797 4.740 0.009 0.000 0.277 891 N C -1.494 174.005 175.510 -0.019 0.000 1.787 891 N CA -0.108 52.955 53.050 0.022 0.000 0.818 891 N CB 0.943 39.447 38.487 0.029 0.000 1.316 891 N HN 0.424 nan 8.380 nan 0.000 0.503 892 T N 1.407 115.934 114.554 -0.045 0.000 2.870 892 T HA 0.344 4.699 4.350 0.009 0.000 0.300 892 T C 0.212 174.754 174.700 -0.263 0.000 0.989 892 T CA -0.014 61.989 62.100 -0.161 0.000 1.139 892 T CB 0.772 69.538 68.868 -0.170 0.000 0.920 892 T HN 0.045 nan 8.240 nan 0.000 0.537 893 R N 1.939 122.207 120.500 -0.387 0.000 2.711 893 R HA 0.501 4.846 4.340 0.009 0.000 0.284 893 R C -1.306 174.536 176.300 -0.763 0.000 0.968 893 R CA -0.708 55.122 56.100 -0.451 0.000 0.924 893 R CB 1.471 31.597 30.300 -0.290 0.000 1.162 893 R HN 0.632 nan 8.270 nan 0.000 0.465 894 Y N 0.883 120.866 120.300 -0.529 0.000 2.462 894 Y HA 0.501 5.055 4.550 0.007 0.000 0.346 894 Y C -0.622 174.909 175.900 -0.616 0.000 0.976 894 Y CA -0.762 57.108 58.100 -0.384 0.000 1.044 894 Y CB 1.911 40.247 38.460 -0.206 0.000 1.230 894 Y HN 0.391 nan 8.280 nan 0.000 0.455 895 Y N -0.440 120.023 120.300 0.273 0.000 2.492 895 Y HA 0.454 5.010 4.550 0.010 0.000 0.346 895 Y C -0.168 175.889 175.900 0.263 0.000 0.997 895 Y CA -1.300 56.957 58.100 0.262 0.000 1.025 895 Y CB 2.148 40.804 38.460 0.327 0.000 1.263 895 Y HN 0.443 nan 8.280 nan 0.000 0.454 896 S N 2.109 118.020 115.700 0.351 0.000 2.548 896 S HA 0.581 5.057 4.470 0.009 0.000 0.277 896 S C -0.352 174.360 174.600 0.185 0.000 1.315 896 S CA -0.453 57.876 58.200 0.216 0.000 1.050 896 S CB -0.125 63.163 63.200 0.147 0.000 0.918 896 S HN 0.766 nan 8.310 nan 0.000 0.497 897 C N 2.235 121.565 119.300 0.049 0.000 3.321 897 C HA 0.784 5.249 4.460 0.009 0.000 0.329 897 C C -0.777 174.156 174.990 -0.095 0.000 1.394 897 C CA -1.281 57.665 59.018 -0.120 0.000 1.291 897 C CB 1.319 28.781 27.740 -0.464 0.000 1.606 897 C HN 0.932 nan 8.230 nan 0.000 0.463 898 R N 0.719 121.142 120.500 -0.129 0.000 2.514 898 R HA 0.700 5.046 4.340 0.009 0.000 0.301 898 R C -1.193 175.064 176.300 -0.071 0.000 0.962 898 R CA -0.405 55.653 56.100 -0.070 0.000 0.882 898 R CB 1.602 31.873 30.300 -0.048 0.000 1.143 898 R HN 0.763 nan 8.270 nan 0.000 0.452 899 V N 6.681 126.580 119.914 -0.026 0.000 2.439 899 V HA 0.030 4.155 4.120 0.009 0.000 0.271 899 V C 1.023 177.123 176.094 0.010 0.000 1.040 899 V CA 0.013 62.321 62.300 0.014 0.000 1.002 899 V CB 1.277 33.139 31.823 0.065 0.000 1.000 899 V HN 0.869 nan 8.190 nan 0.000 0.477 900 M N 3.484 123.086 119.600 0.003 0.000 2.534 900 M HA 0.414 4.900 4.480 0.009 0.000 0.263 900 M C 0.595 176.895 176.300 0.002 0.000 1.152 900 M CA 0.542 55.840 55.300 -0.004 0.000 1.145 900 M CB -0.083 32.509 32.600 -0.015 0.000 1.333 900 M HN 0.708 nan 8.290 nan 0.000 0.477 901 A N 0.029 122.854 122.820 0.008 0.000 2.605 901 A HA 0.655 4.981 4.320 0.009 0.000 0.294 901 A C -1.306 176.255 177.584 -0.038 0.000 1.062 901 A CA -0.654 51.376 52.037 -0.012 0.000 0.682 901 A CB 1.398 20.388 19.000 -0.017 0.000 1.278 901 A HN -0.071 nan 8.150 nan 0.000 0.410 902 V N 2.074 121.933 119.914 -0.092 0.000 2.444 902 V HA 0.746 4.872 4.120 0.009 0.000 0.294 902 V C 0.278 176.289 176.094 -0.138 0.000 1.022 902 V CA 0.137 62.295 62.300 -0.237 0.000 0.850 902 V CB 1.432 33.067 31.823 -0.312 0.000 0.992 902 V HN 1.264 nan 8.190 nan 0.000 0.426 903 T N 0.992 115.482 114.554 -0.107 0.000 2.930 903 T HA 0.634 4.990 4.350 0.009 0.000 0.290 903 T C -0.100 174.638 174.700 0.064 0.000 1.052 903 T CA -0.753 61.343 62.100 -0.007 0.000 1.017 903 T CB 1.855 70.706 68.868 -0.029 0.000 1.137 903 T HN 0.409 nan 8.240 nan 0.000 0.511 904 S N 1.118 116.834 115.700 0.027 0.000 2.586 904 S HA 0.575 5.051 4.470 0.009 0.000 0.274 904 S C -0.422 174.116 174.600 -0.103 0.000 1.281 904 S CA -0.623 57.535 58.200 -0.069 0.000 1.035 904 S CB 0.933 64.092 63.200 -0.068 0.000 0.962 904 S HN 0.851 nan 8.310 nan 0.000 0.512 905 Q N 1.212 120.914 119.800 -0.163 0.000 2.309 905 Q HA 0.364 4.709 4.340 0.009 0.000 0.273 905 Q C -1.343 174.430 176.000 -0.378 0.000 1.040 905 Q CA -0.313 55.311 55.803 -0.298 0.000 0.834 905 Q CB 1.403 29.885 28.738 -0.427 0.000 1.345 905 Q HN 0.530 nan 8.270 nan 0.000 0.414 906 T N 4.399 118.755 114.554 -0.330 0.000 2.794 906 T HA 0.510 4.866 4.350 0.009 0.000 0.296 906 T C -0.855 173.619 174.700 -0.377 0.000 0.949 906 T CA 0.322 62.301 62.100 -0.202 0.000 1.101 906 T CB -0.072 68.755 68.868 -0.067 0.000 0.905 906 T HN 0.350 nan 8.240 nan 0.000 0.516 907 F N 1.884 121.851 119.950 0.027 0.000 2.522 907 F HA 0.522 5.053 4.527 0.008 0.000 0.324 907 F C -0.263 175.660 175.800 0.205 0.000 1.077 907 F CA -1.209 56.785 58.000 -0.010 0.000 0.944 907 F CB 1.250 40.213 39.000 -0.062 0.000 1.175 907 F HN 0.394 nan 8.300 nan 0.000 0.468 908 Y N 0.773 121.211 120.300 0.231 0.000 2.376 908 Y HA 0.393 4.949 4.550 0.010 0.000 0.325 908 Y C -0.028 175.886 175.900 0.023 0.000 1.199 908 Y CA -1.770 56.448 58.100 0.197 0.000 1.206 908 Y CB 0.924 39.553 38.460 0.281 0.000 1.229 908 Y HN 0.499 nan 8.280 nan 0.000 0.480 909 E N 2.159 122.393 120.200 0.057 0.000 2.113 909 E HA 0.523 4.878 4.350 0.009 0.000 0.273 909 E C -1.133 175.269 176.600 -0.331 0.000 0.924 909 E CA -0.803 55.458 56.400 -0.231 0.000 0.764 909 E CB 1.881 31.532 29.700 -0.081 0.000 1.104 909 E HN 0.399 nan 8.360 nan 0.000 0.406 910 V N 0.537 120.139 119.914 -0.521 0.000 2.789 910 V HA 0.579 4.705 4.120 0.009 0.000 0.311 910 V C -0.550 175.276 176.094 -0.445 0.000 1.073 910 V CA -1.158 60.880 62.300 -0.436 0.000 0.921 910 V CB 1.828 33.366 31.823 -0.475 0.000 1.009 910 V HN 0.748 nan 8.190 nan 0.000 0.426 911 M N 4.597 124.175 119.600 -0.037 0.000 2.088 911 M HA 0.615 5.100 4.480 0.009 0.000 0.346 911 M C -1.396 174.894 176.300 -0.016 0.000 1.111 911 M CA -0.327 55.099 55.300 0.208 0.000 1.017 911 M CB 0.640 33.575 32.600 0.558 0.000 1.568 911 M HN 0.703 nan 8.290 nan 0.000 0.445 912 F N 2.680 122.695 119.950 0.107 0.000 2.450 912 F HA 0.112 4.645 4.527 0.009 0.000 0.339 912 F C 1.370 177.224 175.800 0.089 0.000 1.146 912 F CA 0.100 58.140 58.000 0.067 0.000 1.267 912 F CB 0.355 39.352 39.000 -0.006 0.000 1.178 912 F HN 0.628 nan 8.300 nan 0.000 0.585 913 D N 0.567 121.138 120.400 0.285 0.000 2.271 913 D HA -0.179 4.466 4.640 0.009 0.000 0.207 913 D C 1.621 178.018 176.300 0.162 0.000 0.983 913 D CA 1.405 55.517 54.000 0.187 0.000 0.878 913 D CB -0.383 40.513 40.800 0.159 0.000 0.920 913 D HN 0.570 nan 8.370 nan 0.000 0.479 914 D N -0.928 119.579 120.400 0.177 0.000 2.349 914 D HA 0.035 4.680 4.640 0.009 0.000 0.224 914 D C 1.590 177.956 176.300 0.110 0.000 1.029 914 D CA 0.955 55.021 54.000 0.110 0.000 0.879 914 D CB -0.056 40.779 40.800 0.059 0.000 0.906 914 D HN 0.238 nan 8.370 nan 0.000 0.528 915 G N -0.204 108.690 108.800 0.158 0.000 2.195 915 G HA2 -0.269 3.696 3.960 0.009 0.000 0.246 915 G HA3 -0.269 3.696 3.960 0.009 0.000 0.246 915 G C 0.320 175.327 174.900 0.179 0.000 0.984 915 G CA 0.338 45.526 45.100 0.146 0.000 0.633 915 G HN 0.635 nan 8.290 nan 0.000 0.525 916 S N -0.179 115.641 115.700 0.199 0.000 2.576 916 S HA 0.623 5.098 4.470 0.009 0.000 0.276 916 S C -0.425 174.408 174.600 0.387 0.000 1.339 916 S CA -0.211 58.122 58.200 0.223 0.000 1.039 916 S CB 0.530 63.792 63.200 0.104 0.000 0.902 916 S HN 0.958 nan 8.310 nan 0.000 0.516 917 F N 3.726 123.772 119.950 0.159 0.000 2.477 917 F HA 0.546 5.078 4.527 0.010 0.000 0.335 917 F C -0.083 175.800 175.800 0.138 0.000 1.130 917 F CA -0.436 57.646 58.000 0.136 0.000 0.948 917 F CB 1.739 40.784 39.000 0.075 0.000 1.154 917 F HN 0.527 nan 8.300 nan 0.000 0.439 918 S N 5.491 120.953 115.700 -0.396 0.000 2.475 918 S HA 0.524 5.000 4.470 0.009 0.000 0.298 918 S C 0.368 174.662 174.600 -0.509 0.000 1.119 918 S CA -0.613 57.443 58.200 -0.240 0.000 1.085 918 S CB 1.085 64.320 63.200 0.059 0.000 1.028 918 S HN 0.882 nan 8.310 nan 0.000 0.489 919 R N 1.594 121.932 120.500 -0.271 0.000 2.472 919 R HA 0.188 4.534 4.340 0.009 0.000 0.279 919 R C -0.512 175.667 176.300 -0.202 0.000 0.953 919 R CA 0.171 56.147 56.100 -0.206 0.000 1.088 919 R CB 0.280 30.542 30.300 -0.063 0.000 1.197 919 R HN 0.697 nan 8.270 nan 0.000 0.536 920 D N -0.634 119.612 120.400 -0.256 0.000 2.819 920 D HA 0.031 4.677 4.640 0.009 0.000 0.326 920 D C -0.489 175.666 176.300 -0.241 0.000 1.408 920 D CA -0.320 53.374 54.000 -0.510 0.000 0.811 920 D CB 0.266 40.604 40.800 -0.770 0.000 1.148 920 D HN -0.306 nan 8.370 nan 0.000 0.457 921 T N 1.054 115.595 114.554 -0.021 0.000 2.814 921 T HA 0.231 4.587 4.350 0.009 0.000 0.297 921 T C 0.104 174.837 174.700 0.055 0.000 0.956 921 T CA -0.167 61.960 62.100 0.045 0.000 1.123 921 T CB 0.121 69.063 68.868 0.124 0.000 0.902 921 T HN -0.020 nan 8.240 nan 0.000 0.528 922 F N 4.634 124.658 119.950 0.124 0.000 2.529 922 F HA 0.241 4.774 4.527 0.009 0.000 0.365 922 F C -1.165 174.473 175.800 -0.270 0.000 1.102 922 F CA -2.068 55.887 58.000 -0.075 0.000 1.271 922 F CB 0.234 39.195 39.000 -0.065 0.000 1.120 922 F HN 0.458 nan 8.300 nan 0.000 0.579 923 P HA -0.221 nan 4.420 nan 0.000 0.216 923 P C 1.318 178.514 177.300 -0.174 0.000 1.150 923 P CA 1.646 64.334 63.100 -0.687 0.000 0.843 923 P CB 0.011 31.296 31.700 -0.692 0.000 0.787 924 E N -0.813 119.337 120.200 -0.083 0.000 2.418 924 E HA -0.151 4.204 4.350 0.009 0.000 0.197 924 E C 0.554 177.171 176.600 0.028 0.000 1.026 924 E CA 0.993 57.372 56.400 -0.036 0.000 0.862 924 E CB -0.841 28.810 29.700 -0.082 0.000 0.799 924 E HN 0.283 nan 8.360 nan 0.000 0.518 925 D N 0.795 121.250 120.400 0.091 0.000 2.340 925 D HA 0.071 4.717 4.640 0.009 0.000 0.220 925 D C 0.308 176.701 176.300 0.154 0.000 1.039 925 D CA 0.078 54.165 54.000 0.144 0.000 0.866 925 D CB 0.266 41.198 40.800 0.220 0.000 0.913 925 D HN 0.159 nan 8.370 nan 0.000 0.523 926 I N 2.156 122.804 120.570 0.131 0.000 2.379 926 I HA -0.039 4.136 4.170 0.009 0.000 0.290 926 I C 1.649 177.819 176.117 0.088 0.000 1.063 926 I CA -0.025 61.352 61.300 0.128 0.000 1.351 926 I CB 0.909 38.994 38.000 0.141 0.000 1.410 926 I HN -0.182 nan 8.210 nan 0.000 0.505 927 V N 2.860 122.826 119.914 0.087 0.000 3.644 927 V HA 0.060 4.186 4.120 0.009 0.000 0.267 927 V C 1.564 177.685 176.094 0.044 0.000 1.277 927 V CA 0.814 63.152 62.300 0.063 0.000 1.096 927 V CB -0.043 31.822 31.823 0.071 0.000 0.828 927 V HN 0.739 nan 8.190 nan 0.000 0.446 928 S N 0.170 115.895 115.700 0.042 0.000 2.527 928 S HA 0.185 4.660 4.470 0.009 0.000 0.222 928 S C 0.905 175.510 174.600 0.008 0.000 0.985 928 S CA 0.143 58.358 58.200 0.024 0.000 0.921 928 S CB -0.105 63.108 63.200 0.023 0.000 0.772 928 S HN 0.744 nan 8.310 nan 0.000 0.529 929 R N 0.658 121.163 120.500 0.008 0.000 2.548 929 R HA 0.212 4.558 4.340 0.009 0.000 0.280 929 R C -2.272 174.031 176.300 0.005 0.000 1.061 929 R CA -0.426 55.670 56.100 -0.007 0.000 0.915 929 R CB 1.252 31.531 30.300 -0.034 0.000 1.210 929 R HN 0.029 nan 8.270 nan 0.000 0.442 930 D N 4.004 124.405 120.400 0.000 0.000 2.435 930 D HA 0.092 4.738 4.640 0.009 0.000 0.230 930 D C 0.533 176.835 176.300 0.004 0.000 1.215 930 D CA -0.182 53.819 54.000 0.003 0.000 0.947 930 D CB 0.381 41.179 40.800 -0.003 0.000 1.048 930 D HN 0.511 nan 8.370 nan 0.000 0.512 931 C N 3.057 122.370 119.300 0.021 0.000 2.464 931 C HA 0.005 4.471 4.460 0.009 0.000 0.278 931 C C 2.718 177.725 174.990 0.029 0.000 1.375 931 C CA -0.129 58.916 59.018 0.045 0.000 1.761 931 C CB -0.702 27.132 27.740 0.157 0.000 1.944 931 C HN 0.670 nan 8.230 nan 0.000 0.509 932 L N 0.528 121.750 121.223 -0.001 0.000 2.201 932 L HA -0.137 4.208 4.340 0.009 0.000 0.212 932 L C 2.515 179.378 176.870 -0.011 0.000 1.105 932 L CA 1.488 56.318 54.840 -0.017 0.000 0.775 932 L CB -0.496 41.541 42.059 -0.038 0.000 0.913 932 L HN 0.422 nan 8.230 nan 0.000 0.440 933 K N -0.261 120.133 120.400 -0.009 0.000 2.202 933 K HA 0.095 4.420 4.320 0.009 0.000 0.201 933 K C 1.651 178.247 176.600 -0.008 0.000 1.051 933 K CA 0.672 56.953 56.287 -0.010 0.000 0.977 933 K CB 0.322 32.816 32.500 -0.011 0.000 0.792 933 K HN 0.230 nan 8.250 nan 0.000 0.469 934 L N -0.034 121.185 121.223 -0.007 0.000 2.766 934 L HA 0.259 4.605 4.340 0.009 0.000 0.242 934 L C 0.566 177.427 176.870 -0.015 0.000 1.136 934 L CA -0.272 54.561 54.840 -0.012 0.000 0.933 934 L CB 0.560 42.608 42.059 -0.017 0.000 1.241 934 L HN 0.262 nan 8.230 nan 0.000 0.522 935 G N 1.301 110.099 108.800 -0.004 0.000 2.796 935 G HA2 -0.171 3.794 3.960 0.009 0.000 0.571 935 G HA3 -0.171 3.794 3.960 0.009 0.000 0.571 935 G C -2.829 172.049 174.900 -0.037 0.000 1.370 935 G CA -0.967 44.132 45.100 -0.001 0.000 0.856 935 G HN -0.024 nan 8.290 nan 0.000 0.538 936 P HA 0.323 nan 4.420 nan 0.000 0.272 936 P C -2.328 174.709 177.300 -0.439 0.000 1.230 936 P CA -0.844 62.032 63.100 -0.373 0.000 0.788 936 P CB -0.197 31.209 31.700 -0.491 0.000 0.949 937 P HA 0.108 nan 4.420 nan 0.000 0.271 937 P C -0.329 176.786 177.300 -0.308 0.000 1.244 937 P CA -0.087 62.730 63.100 -0.473 0.000 0.793 937 P CB 0.096 31.474 31.700 -0.537 0.000 0.984 938 A N 0.502 123.267 122.820 -0.091 0.000 2.386 938 A HA 0.120 4.445 4.320 0.009 0.000 0.248 938 A C 0.173 177.867 177.584 0.182 0.000 1.082 938 A CA -0.366 51.694 52.037 0.038 0.000 0.789 938 A CB -0.392 18.623 19.000 0.026 0.000 1.025 938 A HN 0.539 nan 8.150 nan 0.000 0.490 939 E N 0.051 120.379 120.200 0.214 0.000 2.376 939 E HA 0.345 4.701 4.350 0.009 0.000 0.266 939 E C 1.059 177.778 176.600 0.198 0.000 1.009 939 E CA 0.995 57.530 56.400 0.225 0.000 0.902 939 E CB 0.365 30.170 29.700 0.174 0.000 0.972 939 E HN 1.252 nan 8.360 nan 0.000 0.439 940 G N 3.208 112.100 108.800 0.153 0.000 2.195 940 G HA2 -0.334 3.631 3.960 0.009 0.000 0.246 940 G HA3 -0.334 3.631 3.960 0.009 0.000 0.246 940 G C 0.245 175.120 174.900 -0.042 0.000 0.984 940 G CA 0.334 45.538 45.100 0.173 0.000 0.633 940 G HN 0.592 nan 8.290 nan 0.000 0.525 941 E N 0.671 120.842 120.200 -0.047 0.000 2.360 941 E HA 0.428 4.784 4.350 0.009 0.000 0.269 941 E C 0.633 177.180 176.600 -0.088 0.000 1.022 941 E CA -0.529 55.846 56.400 -0.042 0.000 0.887 941 E CB 0.809 30.492 29.700 -0.027 0.000 0.990 941 E HN 0.137 nan 8.360 nan 0.000 0.426 942 V N 5.565 125.449 119.914 -0.050 0.000 2.529 942 V HA 0.102 4.227 4.120 0.009 0.000 0.292 942 V C 0.273 176.347 176.094 -0.033 0.000 1.028 942 V CA 0.082 62.358 62.300 -0.041 0.000 1.074 942 V CB 0.447 32.266 31.823 -0.007 0.000 0.958 942 V HN 0.514 nan 8.190 nan 0.000 0.481 943 V N 2.760 122.656 119.914 -0.030 0.000 3.040 943 V HA 0.718 4.844 4.120 0.009 0.000 0.312 943 V C -0.622 175.496 176.094 0.039 0.000 1.115 943 V CA -0.769 61.529 62.300 -0.003 0.000 0.998 943 V CB 2.333 34.151 31.823 -0.009 0.000 1.042 943 V HN 0.625 nan 8.190 nan 0.000 0.433 944 Q N 0.875 120.714 119.800 0.065 0.000 2.293 944 Q HA 0.776 5.121 4.340 0.009 0.000 0.261 944 Q C -0.554 175.540 176.000 0.155 0.000 0.960 944 Q CA -0.595 55.276 55.803 0.113 0.000 0.882 944 Q CB 1.976 30.768 28.738 0.089 0.000 1.275 944 Q HN 0.903 nan 8.270 nan 0.000 0.445 945 V N 2.537 122.602 119.914 0.252 0.000 2.495 945 V HA 0.471 4.597 4.120 0.009 0.000 0.298 945 V C 0.060 176.396 176.094 0.403 0.000 1.031 945 V CA -0.977 61.518 62.300 0.325 0.000 0.871 945 V CB 1.591 33.666 31.823 0.420 0.000 0.988 945 V HN 0.875 nan 8.190 nan 0.000 0.432 946 K N 4.590 125.188 120.400 0.331 0.000 2.172 946 K HA 0.398 4.723 4.320 0.009 0.000 0.276 946 K C -0.624 176.239 176.600 0.439 0.000 1.013 946 K CA -0.565 55.925 56.287 0.340 0.000 0.913 946 K CB 2.003 34.625 32.500 0.204 0.000 1.055 946 K HN 0.739 nan 8.250 nan 0.000 0.461 947 W N 4.119 125.571 121.300 0.253 0.000 2.436 947 W HA 0.196 4.862 4.660 0.011 0.000 0.347 947 W C -1.999 174.609 176.519 0.148 0.000 1.136 947 W CA -2.638 54.830 57.345 0.205 0.000 1.286 947 W CB 1.469 31.091 29.460 0.271 0.000 1.253 947 W HN 0.517 nan 8.180 nan 0.000 0.617 948 P HA -0.174 nan 4.420 nan 0.000 0.222 948 P C 0.625 177.919 177.300 -0.011 0.000 1.147 948 P CA 1.667 64.655 63.100 -0.186 0.000 0.790 948 P CB 0.061 31.570 31.700 -0.317 0.000 0.780 949 D N -2.002 118.468 120.400 0.118 0.000 2.328 949 D HA 0.107 4.752 4.640 0.009 0.000 0.226 949 D C 1.409 177.799 176.300 0.150 0.000 1.066 949 D CA 0.409 54.500 54.000 0.150 0.000 0.861 949 D CB -0.784 40.141 40.800 0.207 0.000 0.912 949 D HN 0.203 nan 8.370 nan 0.000 0.521 950 G N 0.184 109.083 108.800 0.166 0.000 2.195 950 G HA2 -0.290 3.676 3.960 0.009 0.000 0.246 950 G HA3 -0.290 3.676 3.960 0.009 0.000 0.246 950 G C 0.242 175.223 174.900 0.135 0.000 0.984 950 G CA -0.037 45.140 45.100 0.128 0.000 0.633 950 G HN 0.430 nan 8.290 nan 0.000 0.525 951 K N 0.404 120.917 120.400 0.189 0.000 2.436 951 K HA 0.484 4.809 4.320 0.009 0.000 0.275 951 K C 0.317 176.943 176.600 0.043 0.000 0.999 951 K CA 0.207 56.527 56.287 0.056 0.000 0.980 951 K CB 0.640 33.169 32.500 0.047 0.000 0.919 951 K HN 0.286 nan 8.250 nan 0.000 0.484 952 L N 3.517 124.628 121.223 -0.186 0.000 2.334 952 L HA 0.455 4.800 4.340 0.009 0.000 0.276 952 L C -0.944 175.728 176.870 -0.330 0.000 1.014 952 L CA -0.989 53.809 54.840 -0.071 0.000 0.815 952 L CB 0.827 42.880 42.059 -0.009 0.000 1.268 952 L HN 0.517 nan 8.230 nan 0.000 0.428 953 Y N 0.059 120.452 120.300 0.155 0.000 2.477 953 Y HA 0.551 5.106 4.550 0.009 0.000 0.347 953 Y C 0.662 176.685 175.900 0.205 0.000 0.981 953 Y CA -0.810 57.397 58.100 0.178 0.000 1.033 953 Y CB 2.176 40.778 38.460 0.237 0.000 1.245 953 Y HN 0.576 nan 8.280 nan 0.000 0.455 954 G N 0.917 109.899 108.800 0.302 0.000 2.432 954 G HA2 0.612 4.578 3.960 0.009 0.000 0.257 954 G HA3 0.612 4.578 3.960 0.009 0.000 0.257 954 G C -0.771 174.264 174.900 0.224 0.000 1.238 954 G CA 0.151 45.374 45.100 0.205 0.000 0.838 954 G HN 0.859 nan 8.290 nan 0.000 0.547 955 A N 1.893 124.758 122.820 0.076 0.000 2.557 955 A HA 0.866 5.191 4.320 0.009 0.000 0.292 955 A C -0.793 176.719 177.584 -0.120 0.000 1.139 955 A CA -0.829 51.164 52.037 -0.073 0.000 0.665 955 A CB 1.470 20.248 19.000 -0.368 0.000 1.285 955 A HN 0.599 nan 8.150 nan 0.000 0.433 956 K N -0.011 120.245 120.400 -0.240 0.000 2.378 956 K HA 0.454 4.780 4.320 0.009 0.000 0.252 956 K C -1.841 174.327 176.600 -0.720 0.000 0.931 956 K CA -0.457 55.563 56.287 -0.445 0.000 0.794 956 K CB 2.153 34.346 32.500 -0.512 0.000 1.181 956 K HN 0.644 nan 8.250 nan 0.000 0.425 957 Y N 2.563 122.439 120.300 -0.707 0.000 2.335 957 Y HA 0.178 4.733 4.550 0.009 0.000 0.331 957 Y C -0.473 175.028 175.900 -0.665 0.000 1.094 957 Y CA 0.045 57.809 58.100 -0.560 0.000 1.253 957 Y CB 0.376 38.620 38.460 -0.360 0.000 1.203 957 Y HN 0.562 nan 8.280 nan 0.000 0.508 958 F N 3.758 123.273 119.950 -0.726 0.000 2.772 958 F HA 0.529 5.061 4.527 0.009 0.000 0.316 958 F C 0.735 176.167 175.800 -0.613 0.000 1.114 958 F CA -0.053 57.654 58.000 -0.487 0.000 1.191 958 F CB 0.702 39.647 39.000 -0.091 0.000 1.065 958 F HN 0.773 nan 8.300 nan 0.000 0.534 959 G N 0.092 108.214 108.800 -1.131 0.000 2.346 959 G HA2 0.362 4.327 3.960 0.009 0.000 0.294 959 G HA3 0.362 4.327 3.960 0.009 0.000 0.294 959 G C -1.211 173.524 174.900 -0.273 0.000 1.294 959 G CA -0.406 44.373 45.100 -0.536 0.000 0.962 959 G HN 0.429 nan 8.290 nan 0.000 0.508 960 S N -0.985 114.739 115.700 0.039 0.000 2.627 960 S HA 0.885 5.361 4.470 0.009 0.000 0.283 960 S C -0.574 174.127 174.600 0.168 0.000 1.127 960 S CA 0.035 58.366 58.200 0.218 0.000 0.863 960 S CB 2.255 65.663 63.200 0.347 0.000 1.121 960 S HN 2.138 nan 8.310 nan 0.000 0.479 961 N N -0.622 118.200 118.700 0.205 0.000 2.647 961 N HA 0.643 5.389 4.740 0.009 0.000 0.266 961 N C -1.665 173.940 175.510 0.158 0.000 1.373 961 N CA -1.087 52.054 53.050 0.152 0.000 0.807 961 N CB 0.950 39.516 38.487 0.132 0.000 1.513 961 N HN 0.665 nan 8.380 nan 0.000 0.505 962 I N 0.254 120.881 120.570 0.095 0.000 2.378 962 I HA 0.731 4.907 4.170 0.009 0.000 0.291 962 I C -0.093 176.035 176.117 0.019 0.000 0.992 962 I CA -0.593 60.732 61.300 0.042 0.000 1.154 962 I CB 1.269 39.258 38.000 -0.019 0.000 1.315 962 I HN 0.875 nan 8.210 nan 0.000 0.448 963 A N 5.131 127.996 122.820 0.075 0.000 2.681 963 A HA 0.772 5.098 4.320 0.009 0.000 0.278 963 A C -1.269 176.213 177.584 -0.170 0.000 1.272 963 A CA -0.462 51.571 52.037 -0.007 0.000 0.750 963 A CB 0.980 20.105 19.000 0.208 0.000 1.351 963 A HN 0.719 nan 8.150 nan 0.000 0.514 964 H N -0.817 118.390 119.070 0.230 0.000 2.670 964 H HA 0.713 5.275 4.556 0.009 0.000 0.361 964 H C -0.532 174.850 175.328 0.091 0.000 1.169 964 H CA -0.658 55.408 56.048 0.030 0.000 1.198 964 H CB 1.373 31.003 29.762 -0.220 0.000 1.700 964 H HN 0.427 nan 8.280 nan 0.000 0.542 965 M N 1.702 121.331 119.600 0.048 0.000 2.528 965 M HA 0.321 4.807 4.480 0.009 0.000 0.321 965 M C -1.359 174.820 176.300 -0.201 0.000 1.153 965 M CA -0.710 54.643 55.300 0.089 0.000 0.951 965 M CB 1.690 34.377 32.600 0.146 0.000 1.705 965 M HN 0.631 nan 8.290 nan 0.000 0.451 966 Y N 0.694 121.066 120.300 0.119 0.000 2.328 966 Y HA 0.390 4.945 4.550 0.008 0.000 0.333 966 Y C 0.160 176.082 175.900 0.036 0.000 0.958 966 Y CA -0.877 57.259 58.100 0.060 0.000 1.167 966 Y CB 1.500 39.983 38.460 0.038 0.000 1.151 966 Y HN 0.526 nan 8.280 nan 0.000 0.470 967 Q N 3.705 123.565 119.800 0.100 0.000 2.295 967 Q HA 0.502 4.847 4.340 0.009 0.000 0.259 967 Q C -1.041 174.971 176.000 0.022 0.000 0.976 967 Q CA -0.511 55.324 55.803 0.052 0.000 0.923 967 Q CB 0.841 29.589 28.738 0.016 0.000 1.185 967 Q HN 0.580 nan 8.270 nan 0.000 0.410 968 V N 0.943 120.834 119.914 -0.039 0.000 2.864 968 V HA 0.707 4.832 4.120 0.009 0.000 0.314 968 V C -0.826 175.084 176.094 -0.306 0.000 1.073 968 V CA -0.957 61.235 62.300 -0.179 0.000 0.956 968 V CB 1.984 33.648 31.823 -0.266 0.000 1.023 968 V HN 0.871 nan 8.190 nan 0.000 0.435 969 E N 2.122 122.121 120.200 -0.335 0.000 2.187 969 E HA 0.561 4.917 4.350 0.009 0.000 0.268 969 E C -1.583 174.796 176.600 -0.369 0.000 0.896 969 E CA -0.675 55.563 56.400 -0.269 0.000 0.766 969 E CB 1.605 31.247 29.700 -0.096 0.000 1.142 969 E HN 0.649 nan 8.360 nan 0.000 0.408 970 F N 1.791 121.740 119.950 -0.003 0.000 2.375 970 F HA 0.229 4.758 4.527 0.003 0.000 0.317 970 F C 1.722 177.519 175.800 -0.006 0.000 1.124 970 F CA -0.384 57.609 58.000 -0.012 0.000 1.050 970 F CB 0.650 39.603 39.000 -0.079 0.000 1.314 970 F HN 0.603 nan 8.300 nan 0.000 0.511 971 E N 0.071 120.401 120.200 0.216 0.000 2.204 971 E HA -0.202 4.154 4.350 0.009 0.000 0.195 971 E C 1.098 177.749 176.600 0.086 0.000 0.990 971 E CA 1.395 57.866 56.400 0.119 0.000 0.821 971 E CB -0.215 29.554 29.700 0.115 0.000 0.750 971 E HN 0.585 nan 8.360 nan 0.000 0.477 972 D N -0.914 119.537 120.400 0.085 0.000 2.349 972 D HA 0.012 4.657 4.640 0.009 0.000 0.224 972 D C 1.268 177.598 176.300 0.049 0.000 1.029 972 D CA 0.754 54.781 54.000 0.045 0.000 0.879 972 D CB 0.241 41.044 40.800 0.006 0.000 0.906 972 D HN 0.210 nan 8.370 nan 0.000 0.528 973 G N 0.145 108.990 108.800 0.074 0.000 2.199 973 G HA2 -0.301 3.664 3.960 0.009 0.000 0.254 973 G HA3 -0.301 3.664 3.960 0.009 0.000 0.254 973 G C 0.472 175.417 174.900 0.076 0.000 0.982 973 G CA 0.426 45.562 45.100 0.059 0.000 0.632 973 G HN 0.838 nan 8.290 nan 0.000 0.529 974 S N -0.232 115.536 115.700 0.114 0.000 2.593 974 S HA 0.680 5.155 4.470 0.009 0.000 0.269 974 S C -0.052 174.695 174.600 0.245 0.000 1.334 974 S CA 0.249 58.529 58.200 0.134 0.000 1.015 974 S CB 1.659 64.902 63.200 0.072 0.000 0.912 974 S HN 0.657 nan 8.310 nan 0.000 0.541 975 Q N 0.098 120.013 119.800 0.190 0.000 2.456 975 Q HA 0.753 5.099 4.340 0.009 0.000 0.283 975 Q C -1.176 174.941 176.000 0.195 0.000 1.084 975 Q CA -0.757 55.145 55.803 0.165 0.000 0.801 975 Q CB 2.571 31.341 28.738 0.054 0.000 1.434 975 Q HN 0.783 nan 8.270 nan 0.000 0.419 976 I N -0.122 120.557 120.570 0.181 0.000 2.908 976 I HA 0.600 4.775 4.170 0.009 0.000 0.300 976 I C -1.700 174.485 176.117 0.114 0.000 1.385 976 I CA -0.676 60.721 61.300 0.162 0.000 1.004 976 I CB 2.019 40.174 38.000 0.259 0.000 1.309 976 I HN 0.785 nan 8.210 nan 0.000 0.449 977 A N 7.729 130.604 122.820 0.091 0.000 2.301 977 A HA 0.793 5.118 4.320 0.009 0.000 0.298 977 A C -0.608 177.081 177.584 0.174 0.000 1.185 977 A CA -0.391 51.711 52.037 0.109 0.000 0.830 977 A CB 0.629 19.669 19.000 0.065 0.000 1.112 977 A HN 0.596 nan 8.150 nan 0.000 0.508 978 M N 1.960 121.696 119.600 0.226 0.000 2.535 978 M HA 0.371 4.856 4.480 0.009 0.000 0.314 978 M C -0.388 176.111 176.300 0.331 0.000 1.153 978 M CA -0.472 54.980 55.300 0.253 0.000 0.924 978 M CB 1.935 34.654 32.600 0.198 0.000 1.710 978 M HN 0.647 nan 8.290 nan 0.000 0.451 979 K N 0.587 121.158 120.400 0.286 0.000 2.258 979 K HA 0.169 4.495 4.320 0.009 0.000 0.264 979 K C 0.947 177.626 176.600 0.132 0.000 1.007 979 K CA -0.342 56.082 56.287 0.230 0.000 0.941 979 K CB 1.084 33.616 32.500 0.053 0.000 0.966 979 K HN 0.461 nan 8.250 nan 0.000 0.480 980 R N 1.395 121.968 120.500 0.122 0.000 2.105 980 R HA -0.185 4.160 4.340 0.009 0.000 0.239 980 R C 2.054 178.256 176.300 -0.164 0.000 1.135 980 R CA 2.082 58.153 56.100 -0.047 0.000 0.967 980 R CB -0.517 29.809 30.300 0.044 0.000 0.861 980 R HN 0.640 nan 8.270 nan 0.000 0.442 981 E N 0.188 120.313 120.200 -0.124 0.000 2.265 981 E HA -0.129 4.226 4.350 0.009 0.000 0.196 981 E C 0.438 176.940 176.600 -0.163 0.000 0.996 981 E CA 1.502 57.819 56.400 -0.139 0.000 0.832 981 E CB -0.324 29.328 29.700 -0.079 0.000 0.756 981 E HN 0.514 nan 8.360 nan 0.000 0.491 982 D N -0.653 119.691 120.400 -0.094 0.000 2.340 982 D HA 0.251 4.897 4.640 0.009 0.000 0.217 982 D C 0.176 176.457 176.300 -0.032 0.000 1.081 982 D CA 0.070 54.078 54.000 0.013 0.000 0.842 982 D CB 0.151 41.007 40.800 0.094 0.000 0.934 982 D HN 0.419 nan 8.370 nan 0.000 0.511 983 I N 0.431 120.821 120.570 -0.299 0.000 2.441 983 I HA 0.275 4.451 4.170 0.009 0.000 0.295 983 I C -0.885 174.886 176.117 -0.577 0.000 0.994 983 I CA -0.868 60.268 61.300 -0.274 0.000 1.144 983 I CB 1.358 39.170 38.000 -0.314 0.000 1.314 983 I HN -0.237 nan 8.210 nan 0.000 0.445 984 Y N 2.434 122.727 120.300 -0.011 0.000 2.442 984 Y HA 0.347 4.901 4.550 0.008 0.000 0.344 984 Y C 0.686 176.571 175.900 -0.025 0.000 0.976 984 Y CA -0.930 57.164 58.100 -0.012 0.000 1.040 984 Y CB 2.109 40.578 38.460 0.016 0.000 1.228 984 Y HN 0.583 nan 8.280 nan 0.000 0.451 985 T N -0.812 113.792 114.554 0.083 0.000 2.766 985 T HA 0.210 4.566 4.350 0.009 0.000 0.295 985 T C 0.983 175.720 174.700 0.063 0.000 1.024 985 T CA -0.562 61.564 62.100 0.044 0.000 1.018 985 T CB 0.576 69.453 68.868 0.015 0.000 1.002 985 T HN 0.705 nan 8.240 nan 0.000 0.532 986 L N 0.181 121.425 121.223 0.035 0.000 2.551 986 L HA 0.030 4.376 4.340 0.009 0.000 0.228 986 L C 1.852 178.729 176.870 0.012 0.000 1.153 986 L CA 0.787 55.641 54.840 0.024 0.000 0.851 986 L CB -0.402 41.667 42.059 0.017 0.000 0.959 986 L HN 0.701 nan 8.230 nan 0.000 0.451 987 D N -0.092 120.318 120.400 0.016 0.000 2.327 987 D HA -0.013 4.633 4.640 0.009 0.000 0.205 987 D C 0.798 177.104 176.300 0.010 0.000 0.989 987 D CA 0.302 54.307 54.000 0.008 0.000 0.873 987 D CB 0.375 41.179 40.800 0.008 0.000 0.955 987 D HN 0.542 nan 8.370 nan 0.000 0.515 988 E N 1.228 121.447 120.200 0.031 0.000 2.319 988 E HA 0.231 4.586 4.350 0.009 0.000 0.268 988 E C -0.256 176.345 176.600 0.001 0.000 1.050 988 E CA -0.570 55.853 56.400 0.039 0.000 0.878 988 E CB 1.304 31.060 29.700 0.093 0.000 1.066 988 E HN -0.085 nan 8.360 nan 0.000 0.406 989 E N 1.805 121.994 120.200 -0.018 0.000 2.384 989 E HA 0.061 4.417 4.350 0.009 0.000 0.266 989 E C -0.197 176.308 176.600 -0.158 0.000 1.012 989 E CA -0.014 56.338 56.400 -0.080 0.000 0.901 989 E CB 0.722 30.387 29.700 -0.058 0.000 0.967 989 E HN 0.372 nan 8.360 nan 0.000 0.435 990 L N 5.226 126.266 121.223 -0.305 0.000 2.371 990 L HA 0.258 4.604 4.340 0.009 0.000 0.272 990 L C -1.672 174.976 176.870 -0.370 0.000 1.124 990 L CA -1.887 52.617 54.840 -0.559 0.000 0.816 990 L CB 0.109 41.661 42.059 -0.845 0.000 1.129 990 L HN 0.329 nan 8.230 nan 0.000 0.448 991 P HA 0.098 nan 4.420 nan 0.000 0.274 991 P C -1.187 176.088 177.300 -0.042 0.000 1.237 991 P CA -0.519 62.531 63.100 -0.083 0.000 0.793 991 P CB 0.585 32.303 31.700 0.030 0.000 0.977 992 K N 2.032 122.426 120.400 -0.011 0.000 2.142 992 K HA 0.193 4.519 4.320 0.009 0.000 0.250 992 K C 0.858 177.480 176.600 0.037 0.000 1.148 992 K CA 0.079 56.369 56.287 0.005 0.000 1.040 992 K CB 0.253 32.750 32.500 -0.005 0.000 1.569 992 K HN 0.316 nan 8.250 nan 0.000 0.361 993 R N 0.681 121.225 120.500 0.074 0.000 2.538 993 R HA 0.128 4.473 4.340 0.009 0.000 0.372 993 R C 0.005 176.349 176.300 0.072 0.000 0.950 993 R CA -0.175 55.970 56.100 0.075 0.000 1.168 993 R CB 0.818 31.179 30.300 0.101 0.000 1.542 993 R HN 0.133 nan 8.270 nan 0.000 0.536 994 V N 0.000 119.964 119.914 0.083 0.000 2.409 994 V HA 0.000 4.125 4.120 0.009 0.000 0.244 994 V CA 0.000 62.353 62.300 0.088 0.000 1.235 994 V CB 0.000 31.922 31.823 0.165 0.000 1.184 994 V HN 0.000 nan 8.190 nan 0.000 0.556