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 2qyi_1_D DATA FIRST_RESID 804 DATA SEQUENCE DDDLVDAEGN LVENGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQFRSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKA 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 804 D HA 0.000 nan 4.640 nan 0.000 0.175 804 D C 0.000 176.328 176.300 0.047 0.000 2.045 804 D CA 0.000 54.013 54.000 0.021 0.000 0.868 804 D CB 0.000 40.814 40.800 0.023 0.000 0.688 805 D N -0.646 119.788 120.400 0.057 0.000 2.407 805 D HA -0.059 4.579 4.640 -0.003 0.000 0.234 805 D C -0.156 176.229 176.300 0.142 0.000 1.029 805 D CA 0.218 54.279 54.000 0.102 0.000 0.937 805 D CB -0.199 40.650 40.800 0.080 0.000 0.882 805 D HN 0.258 nan 8.370 nan 0.000 0.531 806 D N 0.383 120.854 120.400 0.119 0.000 2.302 806 D HA 0.195 4.832 4.640 -0.003 0.000 0.248 806 D C -0.394 176.019 176.300 0.189 0.000 1.094 806 D CA -0.514 53.547 54.000 0.102 0.000 0.897 806 D CB 1.076 41.891 40.800 0.026 0.000 1.200 806 D HN 0.042 nan 8.370 nan 0.000 0.429 807 L N 3.974 125.248 121.223 0.084 0.000 2.265 807 L HA 0.422 4.760 4.340 -0.003 0.000 0.288 807 L C -0.563 176.204 176.870 -0.170 0.000 1.058 807 L CA -0.479 54.292 54.840 -0.116 0.000 0.809 807 L CB 0.737 42.667 42.059 -0.215 0.000 1.179 807 L HN 0.249 nan 8.230 nan 0.000 0.429 808 V N 1.017 120.813 119.914 -0.197 0.000 3.078 808 V HA 0.596 4.714 4.120 -0.003 0.000 0.311 808 V C -0.804 175.164 176.094 -0.210 0.000 1.138 808 V CA -1.004 61.178 62.300 -0.197 0.000 1.007 808 V CB 2.012 33.681 31.823 -0.257 0.000 1.045 808 V HN 0.760 nan 8.190 nan 0.000 0.432 809 D N 2.169 122.485 120.400 -0.139 0.000 2.478 809 D HA 0.584 5.222 4.640 -0.003 0.000 0.269 809 D C 1.344 177.685 176.300 0.069 0.000 1.232 809 D CA 0.092 54.076 54.000 -0.027 0.000 1.059 809 D CB 1.009 41.881 40.800 0.121 0.000 1.104 809 D HN 0.876 nan 8.370 nan 0.000 0.566 810 A N -0.424 122.485 122.820 0.148 0.000 1.948 810 A HA -0.241 4.076 4.320 -0.003 0.000 0.220 810 A C 1.778 179.497 177.584 0.226 0.000 1.177 810 A CA 1.710 53.870 52.037 0.206 0.000 0.636 810 A CB -0.934 18.163 19.000 0.163 0.000 0.815 810 A HN 0.692 nan 8.150 nan 0.000 0.449 811 E N -1.618 118.669 120.200 0.145 0.000 2.476 811 E HA 0.296 4.644 4.350 -0.003 0.000 0.191 811 E C 1.067 177.723 176.600 0.094 0.000 1.064 811 E CA 0.250 56.723 56.400 0.122 0.000 0.866 811 E CB -0.159 29.591 29.700 0.085 0.000 0.952 811 E HN 0.766 nan 8.360 nan 0.000 0.492 812 G N 1.430 110.232 108.800 0.004 0.000 2.159 812 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.256 812 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.256 812 G C -0.068 174.747 174.900 -0.142 0.000 0.977 812 G CA -0.037 44.943 45.100 -0.200 0.000 0.652 812 G HN 0.235 nan 8.290 nan 0.000 0.531 813 N N 0.050 118.711 118.700 -0.065 0.000 2.524 813 N HA 0.621 5.359 4.740 -0.003 0.000 0.283 813 N C 0.876 176.356 175.510 -0.049 0.000 1.142 813 N CA -0.439 52.593 53.050 -0.030 0.000 0.984 813 N CB 0.841 39.345 38.487 0.028 0.000 1.155 813 N HN 0.309 nan 8.380 nan 0.000 0.467 814 L N 0.547 121.745 121.223 -0.041 0.000 2.476 814 L HA 0.157 4.494 4.340 -0.003 0.000 0.264 814 L C -0.059 176.816 176.870 0.009 0.000 1.224 814 L CA -0.461 54.355 54.840 -0.039 0.000 0.821 814 L CB 0.318 42.354 42.059 -0.038 0.000 1.101 814 L HN 0.179 nan 8.230 nan 0.000 0.488 815 V N 1.056 120.954 119.914 -0.026 0.000 2.432 815 V HA 0.087 4.205 4.120 -0.003 0.000 0.275 815 V C 0.110 176.268 176.094 0.107 0.000 1.043 815 V CA -0.616 61.646 62.300 -0.063 0.000 0.925 815 V CB 1.064 32.670 31.823 -0.361 0.000 0.985 815 V HN 0.649 nan 8.190 nan 0.000 0.466 816 E N 3.844 124.193 120.200 0.248 0.000 2.383 816 E HA -0.007 4.341 4.350 -0.003 0.000 0.257 816 E C 0.233 176.931 176.600 0.164 0.000 1.079 816 E CA -0.199 56.325 56.400 0.207 0.000 0.934 816 E CB 0.134 29.952 29.700 0.197 0.000 0.978 816 E HN 0.527 nan 8.360 nan 0.000 0.462 817 N N 2.577 121.333 118.700 0.094 0.000 2.386 817 N HA -0.070 4.668 4.740 -0.003 0.000 0.273 817 N C 0.780 176.333 175.510 0.071 0.000 1.331 817 N CA 1.311 54.393 53.050 0.054 0.000 0.891 817 N CB 0.408 38.889 38.487 -0.009 0.000 1.139 817 N HN 0.739 nan 8.380 nan 0.000 0.487 818 G N 1.666 110.522 108.800 0.094 0.000 2.194 818 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.236 818 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.236 818 G C 0.504 175.469 174.900 0.108 0.000 0.987 818 G CA 0.081 45.242 45.100 0.102 0.000 0.635 818 G HN 0.895 nan 8.290 nan 0.000 0.520 819 G N 0.517 109.414 108.800 0.162 0.000 2.483 819 G HA2 0.580 4.538 3.960 -0.003 0.000 0.248 819 G HA3 0.580 4.538 3.960 -0.003 0.000 0.248 819 G C 0.554 175.544 174.900 0.149 0.000 1.248 819 G CA 0.947 46.139 45.100 0.153 0.000 0.838 819 G HN 1.354 nan 8.290 nan 0.000 0.566 820 T N -0.807 113.674 114.554 -0.122 0.000 2.856 820 T HA 0.592 4.940 4.350 -0.003 0.000 0.292 820 T C -0.758 173.656 174.700 -0.476 0.000 0.980 820 T CA -0.291 61.702 62.100 -0.178 0.000 1.091 820 T CB 0.798 69.533 68.868 -0.221 0.000 0.936 820 T HN 0.395 nan 8.240 nan 0.000 0.503 821 Y N 0.248 120.432 120.300 -0.193 0.000 2.615 821 Y HA 0.495 5.044 4.550 -0.003 0.000 0.341 821 Y C -0.732 175.029 175.900 -0.232 0.000 1.089 821 Y CA -1.609 56.379 58.100 -0.187 0.000 1.049 821 Y CB 1.796 40.200 38.460 -0.092 0.000 1.296 821 Y HN 0.676 nan 8.280 nan 0.000 0.470 822 Y N 1.460 121.870 120.300 0.183 0.000 2.342 822 Y HA 0.487 5.035 4.550 -0.004 0.000 0.334 822 Y C -0.688 175.307 175.900 0.159 0.000 1.067 822 Y CA -0.778 57.411 58.100 0.148 0.000 1.128 822 Y CB 1.033 39.555 38.460 0.102 0.000 1.200 822 Y HN 0.284 nan 8.280 nan 0.000 0.464 823 L N 5.565 126.984 121.223 0.327 0.000 2.314 823 L HA 0.360 4.698 4.340 -0.003 0.000 0.275 823 L C -0.699 176.303 176.870 0.220 0.000 1.068 823 L CA 0.188 55.175 54.840 0.246 0.000 0.894 823 L CB -0.186 42.035 42.059 0.270 0.000 1.275 823 L HN 0.484 nan 8.230 nan 0.000 0.432 824 L N 3.710 125.042 121.223 0.182 0.000 2.365 824 L HA 0.704 5.042 4.340 -0.003 0.000 0.267 824 L C -2.146 174.776 176.870 0.087 0.000 1.033 824 L CA -1.896 53.017 54.840 0.121 0.000 0.802 824 L CB 1.067 43.184 42.059 0.098 0.000 1.267 824 L HN 0.279 nan 8.230 nan 0.000 0.457 825 P HA 0.254 nan 4.420 nan 0.000 0.283 825 P C -1.411 175.855 177.300 -0.056 0.000 1.278 825 P CA -0.578 62.480 63.100 -0.071 0.000 0.834 825 P CB 0.672 32.308 31.700 -0.108 0.000 1.150 826 H N 0.475 119.601 119.070 0.094 0.000 2.509 826 H HA 0.260 4.815 4.556 -0.003 0.000 0.359 826 H C 1.322 176.651 175.328 0.002 0.000 1.253 826 H CA -0.616 55.477 56.048 0.074 0.000 1.373 826 H CB 0.699 30.547 29.762 0.142 0.000 1.555 826 H HN 0.356 nan 8.280 nan 0.000 0.586 827 I N -2.710 117.888 120.570 0.046 0.000 2.502 827 I HA -0.191 3.977 4.170 -0.003 0.000 0.258 827 I C 0.304 176.279 176.117 -0.236 0.000 1.172 827 I CA 0.969 62.134 61.300 -0.226 0.000 1.430 827 I CB -0.604 37.083 38.000 -0.521 0.000 1.086 827 I HN 0.354 nan 8.210 nan 0.000 0.440 828 W N 2.781 124.286 121.300 0.341 0.000 2.666 828 W HA 0.704 5.362 4.660 -0.003 0.000 0.445 828 W C 0.392 176.974 176.519 0.107 0.000 0.693 828 W CA -0.096 57.385 57.345 0.226 0.000 2.192 828 W CB -0.239 29.347 29.460 0.210 0.000 1.086 828 W HN 0.137 nan 8.180 nan 0.000 0.747 829 A N -0.402 122.472 122.820 0.090 0.000 2.610 829 A HA 0.632 4.950 4.320 -0.003 0.000 0.291 829 A C -1.387 176.225 177.584 0.047 0.000 1.086 829 A CA -0.847 51.163 52.037 -0.044 0.000 0.677 829 A CB 1.082 19.965 19.000 -0.195 0.000 1.278 829 A HN 0.391 nan 8.150 nan 0.000 0.414 830 H N -0.480 118.587 119.070 -0.005 0.000 2.544 830 H HA 0.636 5.190 4.556 -0.003 0.000 0.342 830 H C 0.824 176.142 175.328 -0.017 0.000 1.185 830 H CA 0.061 56.104 56.048 -0.009 0.000 1.264 830 H CB 1.574 31.338 29.762 0.004 0.000 1.607 830 H HN 1.752 nan 8.280 nan 0.000 0.550 831 G N -0.639 108.225 108.800 0.106 0.000 2.698 831 G HA2 0.034 3.992 3.960 -0.003 0.000 0.225 831 G HA3 0.034 3.992 3.960 -0.003 0.000 0.225 831 G C 0.033 174.948 174.900 0.025 0.000 1.345 831 G CA -0.397 44.731 45.100 0.046 0.000 0.871 831 G HN 0.945 nan 8.290 nan 0.000 0.540 832 G N -1.278 107.535 108.800 0.022 0.000 3.234 832 G HA2 0.907 4.865 3.960 -0.003 0.000 0.159 832 G HA3 0.907 4.865 3.960 -0.003 0.000 0.159 832 G C 0.813 175.741 174.900 0.047 0.000 1.175 832 G CA 0.510 45.621 45.100 0.018 0.000 0.900 832 G HN 1.911 nan 8.290 nan 0.000 0.621 833 G N -1.060 107.778 108.800 0.063 0.000 2.553 833 G HA2 0.422 4.380 3.960 -0.003 0.000 0.278 833 G HA3 0.422 4.380 3.960 -0.003 0.000 0.278 833 G C -0.189 174.806 174.900 0.158 0.000 1.349 833 G CA -0.466 44.712 45.100 0.130 0.000 1.037 833 G HN 0.334 nan 8.290 nan 0.000 0.508 834 I N 0.513 121.227 120.570 0.241 0.000 2.441 834 I HA 0.349 4.517 4.170 -0.003 0.000 0.287 834 I C 0.547 176.851 176.117 0.312 0.000 1.049 834 I CA 0.040 61.501 61.300 0.268 0.000 1.381 834 I CB 0.662 38.886 38.000 0.374 0.000 1.409 834 I HN 0.576 nan 8.210 nan 0.000 0.523 835 E N 2.933 123.249 120.200 0.193 0.000 2.447 835 E HA 0.592 4.940 4.350 -0.003 0.000 0.258 835 E C -0.686 175.896 176.600 -0.031 0.000 0.916 835 E CA -0.696 55.738 56.400 0.057 0.000 0.846 835 E CB 2.115 31.815 29.700 -0.001 0.000 1.517 835 E HN 0.657 nan 8.360 nan 0.000 0.418 836 T N -1.647 112.793 114.554 -0.190 0.000 2.930 836 T HA 0.878 5.226 4.350 -0.003 0.000 0.290 836 T C -0.678 173.956 174.700 -0.110 0.000 1.052 836 T CA -0.844 61.143 62.100 -0.189 0.000 1.017 836 T CB 1.757 70.423 68.868 -0.337 0.000 1.137 836 T HN 0.537 nan 8.240 nan 0.000 0.511 837 A N 0.878 123.651 122.820 -0.079 0.000 2.587 837 A HA 0.752 5.070 4.320 -0.003 0.000 0.293 837 A C -0.942 176.616 177.584 -0.043 0.000 1.087 837 A CA -1.050 50.955 52.037 -0.054 0.000 0.692 837 A CB 1.652 20.628 19.000 -0.039 0.000 1.291 837 A HN 0.901 nan 8.150 nan 0.000 0.407 838 K N 1.762 122.142 120.400 -0.034 0.000 2.296 838 K HA 0.466 4.784 4.320 -0.003 0.000 0.257 838 K C -0.286 176.305 176.600 -0.015 0.000 1.088 838 K CA 0.076 56.349 56.287 -0.024 0.000 0.980 838 K CB 0.287 32.772 32.500 -0.024 0.000 1.430 838 K HN 0.885 nan 8.250 nan 0.000 0.441 839 T N 0.143 114.690 114.554 -0.011 0.000 2.932 839 T HA 0.754 5.101 4.350 -0.003 0.000 0.289 839 T C 0.706 175.406 174.700 -0.000 0.000 1.039 839 T CA 0.038 62.136 62.100 -0.004 0.000 1.024 839 T CB 1.693 70.561 68.868 -0.000 0.000 1.090 839 T HN 0.702 nan 8.240 nan 0.000 0.496 840 G N 2.402 111.203 108.800 0.003 0.000 2.552 840 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.265 840 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.265 840 G C 0.508 175.410 174.900 0.003 0.000 1.234 840 G CA 0.318 45.421 45.100 0.004 0.000 0.944 840 G HN 1.454 nan 8.290 nan 0.000 0.568 841 N N 0.541 119.244 118.700 0.004 0.000 2.398 841 N HA 0.131 4.869 4.740 -0.003 0.000 0.188 841 N C 0.352 175.864 175.510 0.003 0.000 1.122 841 N CA 0.545 53.597 53.050 0.004 0.000 0.866 841 N CB 0.182 38.672 38.487 0.005 0.000 0.970 841 N HN 0.750 nan 8.380 nan 0.000 0.462 842 E N 1.379 121.581 120.200 0.003 0.000 2.652 842 E HA -0.068 4.280 4.350 -0.003 0.000 0.255 842 E C -1.578 175.021 176.600 -0.001 0.000 0.952 842 E CA -0.982 55.420 56.400 0.003 0.000 0.947 842 E CB 0.706 30.406 29.700 0.000 0.000 0.912 842 E HN 0.335 nan 8.360 nan 0.000 0.489 843 P HA -0.040 nan 4.420 nan 0.000 0.227 843 P C -0.171 177.125 177.300 -0.008 0.000 1.161 843 P CA 0.525 63.624 63.100 -0.002 0.000 0.788 843 P CB 0.265 31.965 31.700 0.001 0.000 0.822 844 c N -5.686 112.908 118.600 -0.010 0.000 3.285 844 c HA 0.686 5.254 4.570 -0.003 0.000 0.320 844 c C -2.918 171.156 174.090 -0.026 0.000 1.411 844 c CA -3.042 53.275 56.329 -0.020 0.000 1.429 844 c CB 1.049 43.547 42.510 -0.020 0.000 1.812 844 c HN -0.150 nan 8.230 nan 0.000 0.454 845 P HA 0.303 nan 4.420 nan 0.000 0.269 845 P C -0.013 177.257 177.300 -0.049 0.000 1.263 845 P CA 0.505 63.570 63.100 -0.058 0.000 0.813 845 P CB -0.059 31.584 31.700 -0.094 0.000 0.868 846 L N 1.892 123.102 121.223 -0.022 0.000 2.906 846 L HA 0.173 4.511 4.340 -0.003 0.000 0.255 846 L C 0.266 177.139 176.870 0.006 0.000 1.166 846 L CA 0.254 55.099 54.840 0.009 0.000 0.977 846 L CB 0.428 42.501 42.059 0.023 0.000 1.313 846 L HN 0.210 nan 8.230 nan 0.000 0.549 847 T N 0.690 115.232 114.554 -0.020 0.000 2.749 847 T HA 0.346 4.693 4.350 -0.003 0.000 0.287 847 T C 0.102 174.765 174.700 -0.062 0.000 0.970 847 T CA -0.250 61.829 62.100 -0.035 0.000 0.980 847 T CB 2.384 71.235 68.868 -0.028 0.000 0.924 847 T HN -0.259 nan 8.240 nan 0.000 0.456 848 V N 5.451 125.287 119.914 -0.129 0.000 2.427 848 V HA 0.436 4.554 4.120 -0.003 0.000 0.268 848 V C 0.511 176.509 176.094 -0.161 0.000 1.046 848 V CA -0.243 61.918 62.300 -0.232 0.000 0.970 848 V CB 0.224 31.631 31.823 -0.694 0.000 1.001 848 V HN 0.787 nan 8.190 nan 0.000 0.476 849 V N 3.007 122.871 119.914 -0.084 0.000 3.167 849 V HA 0.717 4.835 4.120 -0.003 0.000 0.310 849 V C -0.456 175.636 176.094 -0.003 0.000 1.207 849 V CA -1.421 60.855 62.300 -0.041 0.000 1.059 849 V CB 2.156 33.964 31.823 -0.025 0.000 1.079 849 V HN 0.779 nan 8.190 nan 0.000 0.446 850 R N 1.326 121.835 120.500 0.014 0.000 2.255 850 R HA 0.576 4.914 4.340 -0.003 0.000 0.326 850 R C 0.194 176.512 176.300 0.030 0.000 0.986 850 R CA 0.063 56.187 56.100 0.039 0.000 0.847 850 R CB 1.342 31.669 30.300 0.045 0.000 1.111 850 R HN 1.107 nan 8.270 nan 0.000 0.452 851 S N 4.665 120.388 115.700 0.038 0.000 2.558 851 S HA 0.052 4.520 4.470 -0.003 0.000 0.291 851 S C -1.344 173.263 174.600 0.012 0.000 1.306 851 S CA -1.128 57.084 58.200 0.021 0.000 1.056 851 S CB 0.813 64.028 63.200 0.024 0.000 0.836 851 S HN 0.683 nan 8.310 nan 0.000 0.504 852 P HA 0.003 nan 4.420 nan 0.000 0.235 852 P C -0.044 177.245 177.300 -0.019 0.000 1.177 852 P CA 0.294 63.389 63.100 -0.010 0.000 0.785 852 P CB -0.097 31.593 31.700 -0.018 0.000 0.885 853 N N 1.704 120.393 118.700 -0.017 0.000 2.439 853 N HA 0.001 4.739 4.740 -0.003 0.000 0.243 853 N C 1.157 176.653 175.510 -0.024 0.000 1.088 853 N CA -0.060 52.975 53.050 -0.026 0.000 0.940 853 N CB 0.372 38.843 38.487 -0.026 0.000 1.180 853 N HN 0.134 nan 8.380 nan 0.000 0.505 854 E N 1.517 121.699 120.200 -0.030 0.000 2.284 854 E HA -0.181 4.166 4.350 -0.003 0.000 0.200 854 E C 0.776 177.356 176.600 -0.034 0.000 1.008 854 E CA 1.064 57.448 56.400 -0.026 0.000 0.829 854 E CB 0.006 29.686 29.700 -0.034 0.000 0.744 854 E HN 0.276 nan 8.360 nan 0.000 0.491 855 V N 0.460 120.351 119.914 -0.039 0.000 3.174 855 V HA -0.023 4.095 4.120 -0.003 0.000 0.254 855 V C 1.172 177.232 176.094 -0.057 0.000 1.120 855 V CA 0.722 62.995 62.300 -0.047 0.000 1.114 855 V CB 0.636 32.433 31.823 -0.043 0.000 0.756 855 V HN 0.222 nan 8.190 nan 0.000 0.467 856 S N -0.020 115.651 115.700 -0.047 0.000 2.523 856 S HA 0.161 4.629 4.470 -0.003 0.000 0.275 856 S C 1.091 175.647 174.600 -0.074 0.000 1.281 856 S CA -0.422 57.745 58.200 -0.056 0.000 1.050 856 S CB 0.860 64.043 63.200 -0.029 0.000 0.937 856 S HN 0.418 nan 8.310 nan 0.000 0.492 857 K N 3.319 123.626 120.400 -0.156 0.000 2.365 857 K HA 0.185 4.502 4.320 -0.003 0.000 0.199 857 K C 1.306 177.878 176.600 -0.047 0.000 1.045 857 K CA 0.485 56.605 56.287 -0.278 0.000 0.962 857 K CB -0.384 31.615 32.500 -0.835 0.000 0.759 857 K HN 0.925 nan 8.250 nan 0.000 0.469 858 G N 1.487 110.312 108.800 0.042 0.000 2.568 858 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.222 858 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.222 858 G C -1.091 173.980 174.900 0.285 0.000 1.321 858 G CA -0.706 44.494 45.100 0.166 0.000 0.893 858 G HN 0.104 nan 8.290 nan 0.000 0.569 859 E N 1.991 122.390 120.200 0.333 0.000 2.231 859 E HA 0.445 4.793 4.350 -0.003 0.000 0.277 859 E C -2.097 174.717 176.600 0.357 0.000 0.999 859 E CA -1.459 55.141 56.400 0.334 0.000 0.827 859 E CB 1.758 31.640 29.700 0.304 0.000 1.101 859 E HN 0.389 nan 8.360 nan 0.000 0.393 860 P HA 0.172 nan 4.420 nan 0.000 0.276 860 P C -0.380 176.934 177.300 0.025 0.000 1.235 860 P CA -0.142 62.852 63.100 -0.177 0.000 0.772 860 P CB 0.687 32.200 31.700 -0.312 0.000 0.871 861 I N 3.421 123.986 120.570 -0.008 0.000 2.354 861 I HA 0.351 4.519 4.170 -0.003 0.000 0.292 861 I C 1.063 177.141 176.117 -0.064 0.000 0.989 861 I CA -0.873 60.401 61.300 -0.044 0.000 1.188 861 I CB 1.100 39.047 38.000 -0.088 0.000 1.342 861 I HN 0.358 nan 8.210 nan 0.000 0.457 862 R N 6.642 127.067 120.500 -0.125 0.000 2.267 862 R HA 0.518 4.856 4.340 -0.003 0.000 0.319 862 R C -0.902 175.391 176.300 -0.012 0.000 1.067 862 R CA -0.279 55.792 56.100 -0.048 0.000 0.936 862 R CB 0.515 30.753 30.300 -0.104 0.000 1.006 862 R HN 0.548 nan 8.270 nan 0.000 0.452 863 I N 3.214 123.825 120.570 0.069 0.000 2.355 863 I HA 0.232 4.400 4.170 -0.003 0.000 0.288 863 I C -0.352 175.816 176.117 0.084 0.000 0.999 863 I CA -0.376 60.952 61.300 0.046 0.000 1.163 863 I CB 1.980 39.983 38.000 0.006 0.000 1.316 863 I HN 0.531 nan 8.210 nan 0.000 0.454 864 S N 3.616 119.359 115.700 0.072 0.000 2.536 864 S HA 0.591 5.059 4.470 -0.003 0.000 0.298 864 S C -0.619 173.954 174.600 -0.045 0.000 1.083 864 S CA -0.580 57.631 58.200 0.019 0.000 0.995 864 S CB 2.170 65.367 63.200 -0.005 0.000 1.058 864 S HN 0.633 nan 8.310 nan 0.000 0.488 865 S N 0.974 116.649 115.700 -0.041 0.000 2.526 865 S HA 0.322 4.790 4.470 -0.003 0.000 0.293 865 S C 0.522 175.059 174.600 -0.104 0.000 1.092 865 S CA -0.572 57.597 58.200 -0.051 0.000 0.980 865 S CB 1.469 64.697 63.200 0.046 0.000 1.048 865 S HN 0.727 nan 8.310 nan 0.000 0.483 866 Q N 1.785 121.459 119.800 -0.209 0.000 2.224 866 Q HA 0.039 4.377 4.340 -0.003 0.000 0.203 866 Q C -0.415 175.454 176.000 -0.218 0.000 0.970 866 Q CA 0.930 56.581 55.803 -0.253 0.000 0.865 866 Q CB -0.094 28.437 28.738 -0.345 0.000 0.922 866 Q HN 0.696 nan 8.270 nan 0.000 0.445 867 F N 1.101 120.988 119.950 -0.105 0.000 2.607 867 F HA -0.042 4.482 4.527 -0.004 0.000 0.374 867 F C 1.075 176.788 175.800 -0.145 0.000 1.104 867 F CA 0.533 58.461 58.000 -0.121 0.000 1.296 867 F CB 0.368 39.281 39.000 -0.145 0.000 1.085 867 F HN -0.132 nan 8.300 nan 0.000 0.584 868 R N 1.671 122.215 120.500 0.073 0.000 4.263 868 R HA 0.122 4.460 4.340 -0.003 0.000 0.248 868 R C -0.063 176.194 176.300 -0.072 0.000 1.796 868 R CA -0.136 55.958 56.100 -0.011 0.000 1.518 868 R CB -0.576 29.722 30.300 -0.004 0.000 1.342 868 R HN 0.603 nan 8.270 nan 0.000 0.706 869 S N -1.017 114.575 115.700 -0.179 0.000 2.690 869 S HA 0.304 4.772 4.470 -0.003 0.000 0.291 869 S C 1.106 175.503 174.600 -0.338 0.000 1.138 869 S CA -0.919 57.043 58.200 -0.396 0.000 1.013 869 S CB 1.393 64.016 63.200 -0.962 0.000 1.053 869 S HN 0.205 nan 8.310 nan 0.000 0.539 870 L N -0.009 121.073 121.223 -0.235 0.000 2.395 870 L HA 0.186 4.524 4.340 -0.003 0.000 0.218 870 L C 0.245 177.134 176.870 0.033 0.000 1.130 870 L CA 0.520 55.346 54.840 -0.024 0.000 0.826 870 L CB -0.545 41.580 42.059 0.110 0.000 0.941 870 L HN 0.718 nan 8.230 nan 0.000 0.451 871 F N -2.221 117.743 119.950 0.022 0.000 2.613 871 F HA 0.608 5.132 4.527 -0.004 0.000 0.342 871 F C -0.188 175.622 175.800 0.017 0.000 1.066 871 F CA -1.733 56.275 58.000 0.012 0.000 1.002 871 F CB 0.475 39.471 39.000 -0.007 0.000 1.319 871 F HN -0.356 nan 8.300 nan 0.000 0.495 872 I N 2.710 123.402 120.570 0.203 0.000 2.352 872 I HA 0.288 4.456 4.170 -0.003 0.000 0.290 872 I C -2.233 174.052 176.117 0.279 0.000 1.036 872 I CA -1.715 59.660 61.300 0.125 0.000 1.336 872 I CB 1.036 39.087 38.000 0.084 0.000 1.407 872 I HN 0.357 nan 8.210 nan 0.000 0.497 873 P HA 0.215 nan 4.420 nan 0.000 0.274 873 P C -0.735 176.653 177.300 0.146 0.000 1.246 873 P CA -0.571 62.647 63.100 0.197 0.000 0.795 873 P CB 0.522 32.134 31.700 -0.147 0.000 1.006 874 R N 0.587 121.152 120.500 0.107 0.000 2.643 874 R HA 0.305 4.643 4.340 -0.003 0.000 0.270 874 R C 1.283 177.636 176.300 0.088 0.000 1.061 874 R CA 0.771 56.925 56.100 0.090 0.000 1.107 874 R CB -0.597 29.738 30.300 0.058 0.000 0.999 874 R HN 0.840 nan 8.270 nan 0.000 0.460 875 G N 1.244 110.108 108.800 0.107 0.000 2.244 875 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.274 875 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.274 875 G C 0.198 175.171 174.900 0.122 0.000 1.002 875 G CA 0.890 46.050 45.100 0.099 0.000 0.740 875 G HN 0.588 nan 8.290 nan 0.000 0.516 876 S N -0.820 114.976 115.700 0.161 0.000 2.601 876 S HA 0.683 5.151 4.470 -0.003 0.000 0.271 876 S C 0.852 175.518 174.600 0.109 0.000 1.305 876 S CA -0.862 57.474 58.200 0.228 0.000 1.022 876 S CB 0.563 63.968 63.200 0.341 0.000 0.940 876 S HN 0.433 nan 8.310 nan 0.000 0.525 877 L N 3.480 124.728 121.223 0.042 0.000 2.439 877 L HA 0.594 4.932 4.340 -0.003 0.000 0.261 877 L C -0.220 176.634 176.870 -0.026 0.000 1.153 877 L CA -0.760 54.064 54.840 -0.027 0.000 0.808 877 L CB 1.239 43.240 42.059 -0.097 0.000 1.126 877 L HN 0.579 nan 8.230 nan 0.000 0.460 878 V N -1.222 118.676 119.914 -0.028 0.000 3.007 878 V HA 0.863 4.981 4.120 -0.003 0.000 0.311 878 V C -0.380 175.708 176.094 -0.010 0.000 1.120 878 V CA -0.945 61.337 62.300 -0.031 0.000 0.980 878 V CB 1.588 33.401 31.823 -0.017 0.000 1.033 878 V HN 0.817 nan 8.190 nan 0.000 0.429 879 A N 3.339 126.118 122.820 -0.067 0.000 2.312 879 A HA 0.907 5.225 4.320 -0.003 0.000 0.326 879 A C -0.659 176.947 177.584 0.037 0.000 1.172 879 A CA -0.680 51.323 52.037 -0.056 0.000 0.821 879 A CB 0.795 19.508 19.000 -0.478 0.000 1.166 879 A HN 0.955 nan 8.150 nan 0.000 0.493 880 L N 2.217 123.445 121.223 0.008 0.000 2.356 880 L HA 0.737 5.075 4.340 -0.003 0.000 0.277 880 L C 0.396 176.803 176.870 -0.773 0.000 0.996 880 L CA -0.395 54.103 54.840 -0.569 0.000 0.822 880 L CB 2.135 43.389 42.059 -1.342 0.000 1.256 880 L HN 0.878 nan 8.230 nan 0.000 0.413 881 G N 1.639 109.996 108.800 -0.739 0.000 2.690 881 G HA2 0.598 4.556 3.960 -0.003 0.000 0.293 881 G HA3 0.598 4.556 3.960 -0.003 0.000 0.293 881 G C -1.445 173.132 174.900 -0.538 0.000 1.399 881 G CA -0.559 44.094 45.100 -0.744 0.000 0.890 881 G HN 0.247 nan 8.290 nan 0.000 0.485 882 F N 1.432 121.359 119.950 -0.039 0.000 2.467 882 F HA 0.386 4.912 4.527 -0.002 0.000 0.362 882 F C 1.724 177.448 175.800 -0.126 0.000 1.090 882 F CA 0.094 58.103 58.000 0.014 0.000 1.202 882 F CB 1.827 40.891 39.000 0.106 0.000 1.113 882 F HN 0.582 nan 8.300 nan 0.000 0.541 883 A N 3.251 126.111 122.820 0.067 0.000 2.015 883 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 883 A C 1.222 178.809 177.584 0.004 0.000 1.163 883 A CA 1.199 53.222 52.037 -0.023 0.000 0.646 883 A CB -0.374 18.604 19.000 -0.035 0.000 0.806 883 A HN 0.830 nan 8.150 nan 0.000 0.448 884 N N 0.341 119.078 118.700 0.060 0.000 2.818 884 N HA 0.191 4.929 4.740 -0.003 0.000 0.301 884 N C -2.872 172.648 175.510 0.016 0.000 1.821 884 N CA -1.376 51.688 53.050 0.023 0.000 0.930 884 N CB 0.965 39.458 38.487 0.011 0.000 1.263 884 N HN 0.218 nan 8.380 nan 0.000 0.487 885 P HA 0.161 nan 4.420 nan 0.000 0.271 885 P C -2.727 174.556 177.300 -0.027 0.000 1.233 885 P CA -0.614 62.507 63.100 0.035 0.000 0.789 885 P CB 0.208 31.946 31.700 0.063 0.000 0.951 886 P HA 0.097 nan 4.420 nan 0.000 0.281 886 P C -0.349 176.941 177.300 -0.016 0.000 1.249 886 P CA -0.367 62.705 63.100 -0.046 0.000 0.810 886 P CB 0.563 32.224 31.700 -0.066 0.000 1.008 887 S N 0.563 116.254 115.700 -0.016 0.000 2.416 887 S HA 0.346 4.814 4.470 -0.003 0.000 0.302 887 S C 0.793 175.392 174.600 -0.001 0.000 1.120 887 S CA 0.011 58.208 58.200 -0.005 0.000 1.067 887 S CB -1.213 61.983 63.200 -0.006 0.000 1.057 887 S HN 0.916 nan 8.310 nan 0.000 0.518 888 c N 1.223 119.828 118.600 0.008 0.000 5.817 888 c HA 0.356 4.924 4.570 -0.003 0.000 0.253 888 c C 0.289 174.394 174.090 0.025 0.000 1.620 888 c CA 0.044 56.380 56.329 0.013 0.000 1.177 888 c CB -1.442 41.072 42.510 0.006 0.000 2.199 888 c HN 1.233 nan 8.230 nan 0.000 0.632 889 A N 1.193 124.032 122.820 0.031 0.000 2.274 889 A HA 0.814 5.132 4.320 -0.003 0.000 0.309 889 A C 1.374 178.988 177.584 0.050 0.000 1.226 889 A CA 0.784 52.851 52.037 0.052 0.000 0.853 889 A CB 1.068 20.109 19.000 0.068 0.000 1.146 889 A HN 1.769 nan 8.150 nan 0.000 0.518 890 A N 2.513 125.370 122.820 0.062 0.000 1.908 890 A HA 0.173 4.491 4.320 -0.003 0.000 0.218 890 A C 1.460 179.086 177.584 0.070 0.000 1.181 890 A CA 2.048 54.123 52.037 0.064 0.000 0.627 890 A CB -0.538 18.507 19.000 0.075 0.000 0.818 890 A HN 1.793 nan 8.150 nan 0.000 0.445 891 S N -3.003 112.748 115.700 0.085 0.000 2.697 891 S HA 0.622 5.090 4.470 -0.003 0.000 0.289 891 S C -2.670 171.909 174.600 -0.034 0.000 1.149 891 S CA -0.602 57.630 58.200 0.054 0.000 0.850 891 S CB 1.817 65.145 63.200 0.213 0.000 1.151 891 S HN 0.065 nan 8.310 nan 0.000 0.491 892 P HA 0.254 nan 4.420 nan 0.000 0.261 892 P C -0.804 176.314 177.300 -0.304 0.000 1.268 892 P CA -0.174 62.762 63.100 -0.274 0.000 0.833 892 P CB -0.201 31.256 31.700 -0.406 0.000 1.231 893 W N 0.632 122.021 121.300 0.149 0.000 2.238 893 W HA 0.191 4.850 4.660 -0.002 0.000 0.321 893 W C 0.384 177.091 176.519 0.314 0.000 1.293 893 W CA -0.903 56.525 57.345 0.139 0.000 1.204 893 W CB 0.147 29.660 29.460 0.089 0.000 1.167 893 W HN -0.072 nan 8.180 nan 0.000 0.553 894 W N 1.788 123.257 121.300 0.282 0.000 2.184 894 W HA 0.444 5.101 4.660 -0.004 0.000 0.338 894 W C 0.401 177.122 176.519 0.336 0.000 1.257 894 W CA -0.918 56.569 57.345 0.236 0.000 1.243 894 W CB 0.372 29.924 29.460 0.153 0.000 1.122 894 W HN 0.073 nan 8.180 nan 0.000 0.585 895 T N 0.242 115.076 114.554 0.467 0.000 2.932 895 T HA 0.505 4.853 4.350 -0.003 0.000 0.318 895 T C -1.643 173.146 174.700 0.150 0.000 1.265 895 T CA -0.641 61.617 62.100 0.263 0.000 1.036 895 T CB 1.060 70.041 68.868 0.188 0.000 1.209 895 T HN 0.065 nan 8.240 nan 0.000 0.484 896 V N 4.589 124.503 119.914 0.000 0.000 2.383 896 V HA 0.603 4.721 4.120 -0.003 0.000 0.275 896 V C -0.007 176.039 176.094 -0.079 0.000 1.036 896 V CA -0.336 61.871 62.300 -0.155 0.000 0.889 896 V CB 1.044 32.493 31.823 -0.624 0.000 0.985 896 V HN 0.755 nan 8.190 nan 0.000 0.459 897 V N 2.962 122.843 119.914 -0.054 0.000 2.960 897 V HA 0.476 4.594 4.120 -0.003 0.000 0.315 897 V C -0.318 175.758 176.094 -0.030 0.000 1.087 897 V CA -0.935 61.354 62.300 -0.019 0.000 0.982 897 V CB 2.301 34.128 31.823 0.008 0.000 1.039 897 V HN 0.790 nan 8.190 nan 0.000 0.437 898 D N 1.697 122.091 120.400 -0.011 0.000 2.372 898 D HA 0.573 5.211 4.640 -0.003 0.000 0.243 898 D C -0.108 176.186 176.300 -0.011 0.000 1.121 898 D CA 0.689 54.682 54.000 -0.012 0.000 0.898 898 D CB 1.280 42.081 40.800 0.001 0.000 1.202 898 D HN 0.939 nan 8.370 nan 0.000 0.428 899 S N 1.353 117.043 115.700 -0.016 0.000 2.615 899 S HA 0.392 4.860 4.470 -0.003 0.000 0.268 899 S C -2.502 172.086 174.600 -0.019 0.000 1.146 899 S CA -0.948 57.244 58.200 -0.013 0.000 0.818 899 S CB 1.316 64.509 63.200 -0.012 0.000 1.111 899 S HN 0.156 nan 8.310 nan 0.000 0.465 900 P HA -0.015 nan 4.420 nan 0.000 0.220 900 P C 0.538 177.817 177.300 -0.034 0.000 1.144 900 P CA 1.250 64.341 63.100 -0.014 0.000 0.800 900 P CB -0.006 31.694 31.700 -0.001 0.000 0.772 901 Q N -1.313 118.460 119.800 -0.046 0.000 2.247 901 Q HA 0.396 4.734 4.340 -0.003 0.000 0.204 901 Q C 0.965 176.879 176.000 -0.144 0.000 0.872 901 Q CA 0.388 56.124 55.803 -0.112 0.000 0.951 901 Q CB 0.095 28.803 28.738 -0.049 0.000 1.099 901 Q HN 0.139 nan 8.270 nan 0.000 0.501 902 G N 0.551 109.300 108.800 -0.085 0.000 2.610 902 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.304 902 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.304 902 G C -2.747 172.117 174.900 -0.059 0.000 1.309 902 G CA -1.278 43.780 45.100 -0.070 0.000 0.906 902 G HN -0.009 nan 8.290 nan 0.000 0.521 903 P HA 0.468 nan 4.420 nan 0.000 0.265 903 P C -0.074 177.160 177.300 -0.110 0.000 1.222 903 P CA 1.103 64.142 63.100 -0.102 0.000 0.767 903 P CB 0.836 32.449 31.700 -0.145 0.000 0.801 904 A N 3.837 126.606 122.820 -0.085 0.000 2.337 904 A HA 0.493 4.811 4.320 -0.003 0.000 0.329 904 A C -0.421 177.134 177.584 -0.049 0.000 1.146 904 A CA -0.679 51.325 52.037 -0.057 0.000 0.800 904 A CB 1.011 19.993 19.000 -0.029 0.000 1.220 904 A HN 0.304 nan 8.150 nan 0.000 0.472 905 V N 3.418 123.313 119.914 -0.032 0.000 2.405 905 V HA 0.271 4.389 4.120 -0.003 0.000 0.264 905 V C 0.343 176.402 176.094 -0.058 0.000 1.048 905 V CA 0.326 62.626 62.300 -0.000 0.000 0.966 905 V CB -0.119 31.689 31.823 -0.025 0.000 1.015 905 V HN 0.892 nan 8.190 nan 0.000 0.477 906 K N 4.162 124.568 120.400 0.010 0.000 2.439 906 K HA 0.691 5.009 4.320 -0.003 0.000 0.260 906 K C -1.181 175.473 176.600 0.090 0.000 1.032 906 K CA -0.998 55.297 56.287 0.012 0.000 0.882 906 K CB 2.656 35.171 32.500 0.025 0.000 1.420 906 K HN 0.343 nan 8.250 nan 0.000 0.455 907 L N 0.333 121.618 121.223 0.104 0.000 2.358 907 L HA 0.453 4.791 4.340 -0.003 0.000 0.268 907 L C -0.029 176.915 176.870 0.124 0.000 1.032 907 L CA -0.548 54.393 54.840 0.169 0.000 0.805 907 L CB 1.905 44.077 42.059 0.187 0.000 1.253 907 L HN 0.540 nan 8.230 nan 0.000 0.452 908 S N -0.486 115.293 115.700 0.132 0.000 2.542 908 S HA 0.288 4.756 4.470 -0.003 0.000 0.293 908 S C 0.043 174.693 174.600 0.083 0.000 1.089 908 S CA -0.586 57.674 58.200 0.099 0.000 0.961 908 S CB 1.846 65.110 63.200 0.108 0.000 1.062 908 S HN 0.667 nan 8.310 nan 0.000 0.483 909 Q N 1.314 121.151 119.800 0.062 0.000 2.403 909 Q HA 0.171 4.509 4.340 -0.003 0.000 0.203 909 Q C -0.324 175.707 176.000 0.051 0.000 0.932 909 Q CA 0.446 56.279 55.803 0.050 0.000 0.945 909 Q CB 0.324 29.084 28.738 0.037 0.000 1.045 909 Q HN 0.578 nan 8.270 nan 0.000 0.511 910 Q N 0.230 120.066 119.800 0.061 0.000 2.375 910 Q HA 0.294 4.632 4.340 -0.003 0.000 0.271 910 Q C -0.867 175.178 176.000 0.076 0.000 1.074 910 Q CA -0.947 54.891 55.803 0.059 0.000 0.808 910 Q CB 1.707 30.474 28.738 0.048 0.000 1.327 910 Q HN -0.213 nan 8.270 nan 0.000 0.441 911 K N 1.730 122.173 120.400 0.072 0.000 2.489 911 K HA 0.134 4.452 4.320 -0.003 0.000 0.278 911 K C -0.621 176.029 176.600 0.083 0.000 1.000 911 K CA 0.428 56.767 56.287 0.087 0.000 1.012 911 K CB 0.156 32.698 32.500 0.070 0.000 0.903 911 K HN 0.512 nan 8.250 nan 0.000 0.485 912 L N 5.749 127.035 121.223 0.104 0.000 2.307 912 L HA 0.319 4.657 4.340 -0.003 0.000 0.284 912 L C -1.771 175.127 176.870 0.047 0.000 1.023 912 L CA -2.071 52.819 54.840 0.084 0.000 0.810 912 L CB 1.570 43.702 42.059 0.121 0.000 1.231 912 L HN 0.452 nan 8.230 nan 0.000 0.423 913 P HA 0.017 nan 4.420 nan 0.000 0.265 913 P C 0.167 177.453 177.300 -0.024 0.000 1.193 913 P CA -0.100 62.996 63.100 -0.005 0.000 0.765 913 P CB 0.787 32.481 31.700 -0.010 0.000 0.823 914 E N 2.549 122.716 120.200 -0.056 0.000 2.208 914 E HA -0.255 4.093 4.350 -0.003 0.000 0.202 914 E C 1.547 178.106 176.600 -0.070 0.000 1.014 914 E CA 1.666 58.009 56.400 -0.096 0.000 0.819 914 E CB -0.195 29.435 29.700 -0.118 0.000 0.735 914 E HN 0.649 nan 8.360 nan 0.000 0.469 915 K N 0.501 120.880 120.400 -0.034 0.000 2.362 915 K HA -0.099 4.219 4.320 -0.003 0.000 0.200 915 K C 0.852 177.468 176.600 0.027 0.000 1.046 915 K CA 1.292 57.593 56.287 0.024 0.000 0.952 915 K CB 0.207 32.705 32.500 -0.003 0.000 0.753 915 K HN -0.062 nan 8.250 nan 0.000 0.466 916 D N 0.934 121.339 120.400 0.010 0.000 2.349 916 D HA 0.096 4.734 4.640 -0.003 0.000 0.214 916 D C 1.523 177.836 176.300 0.022 0.000 1.063 916 D CA 0.388 54.404 54.000 0.028 0.000 0.847 916 D CB 0.344 41.172 40.800 0.046 0.000 0.933 916 D HN 0.555 nan 8.370 nan 0.000 0.513 917 I N -3.863 116.697 120.570 -0.016 0.000 4.607 917 I HA 0.151 4.319 4.170 -0.003 0.000 0.324 917 I C 0.014 176.082 176.117 -0.082 0.000 1.279 917 I CA -0.113 61.187 61.300 0.001 0.000 1.286 917 I CB 0.394 38.382 38.000 -0.020 0.000 1.265 917 I HN -0.289 nan 8.210 nan 0.000 0.446 918 L N 4.012 125.157 121.223 -0.130 0.000 2.480 918 L HA 0.224 4.562 4.340 -0.003 0.000 0.243 918 L C 0.669 177.422 176.870 -0.194 0.000 1.315 918 L CA 0.184 54.932 54.840 -0.153 0.000 1.231 918 L CB 0.428 42.401 42.059 -0.144 0.000 1.444 918 L HN 0.405 nan 8.230 nan 0.000 0.409 919 V N -3.178 116.566 119.914 -0.284 0.000 3.276 919 V HA 0.454 4.572 4.120 -0.003 0.000 0.319 919 V C 0.091 175.860 176.094 -0.541 0.000 1.476 919 V CA -0.279 61.772 62.300 -0.416 0.000 1.097 919 V CB -0.553 31.055 31.823 -0.358 0.000 0.988 919 V HN 0.083 nan 8.190 nan 0.000 0.473 920 F N 1.200 121.106 119.950 -0.073 0.000 2.556 920 F HA 0.856 5.381 4.527 -0.003 0.000 0.327 920 F C 0.067 175.745 175.800 -0.204 0.000 1.059 920 F CA -1.029 56.892 58.000 -0.132 0.000 0.953 920 F CB 2.126 41.006 39.000 -0.200 0.000 1.227 920 F HN -0.010 nan 8.300 nan 0.000 0.478 921 K N 1.719 122.106 120.400 -0.022 0.000 2.575 921 K HA 0.425 4.743 4.320 -0.003 0.000 0.255 921 K C -1.888 174.657 176.600 -0.092 0.000 0.953 921 K CA -0.483 55.760 56.287 -0.073 0.000 0.840 921 K CB 1.174 33.660 32.500 -0.023 0.000 1.303 921 K HN 0.377 nan 8.250 nan 0.000 0.438 922 F N 1.891 121.902 119.950 0.102 0.000 2.378 922 F HA 0.380 4.904 4.527 -0.004 0.000 0.319 922 F C 0.441 176.379 175.800 0.231 0.000 1.155 922 F CA -0.019 58.066 58.000 0.142 0.000 1.157 922 F CB 1.157 40.158 39.000 0.001 0.000 1.252 922 F HN 0.510 nan 8.300 nan 0.000 0.550 923 E N 1.738 122.300 120.200 0.604 0.000 2.291 923 E HA 0.245 4.593 4.350 -0.003 0.000 0.276 923 E C -1.346 175.464 176.600 0.348 0.000 0.896 923 E CA -1.013 55.644 56.400 0.428 0.000 0.774 923 E CB 1.448 31.347 29.700 0.332 0.000 1.227 923 E HN 0.376 nan 8.360 nan 0.000 0.413 924 K N 1.966 122.439 120.400 0.122 0.000 2.380 924 K HA 0.155 4.473 4.320 -0.003 0.000 0.267 924 K C -0.885 175.621 176.600 -0.157 0.000 0.990 924 K CA -0.018 56.057 56.287 -0.354 0.000 0.946 924 K CB 1.031 33.371 32.500 -0.267 0.000 0.937 924 K HN 0.263 nan 8.250 nan 0.000 0.491 925 V N 5.155 124.943 119.914 -0.210 0.000 2.217 925 V HA 0.044 4.162 4.120 -0.003 0.000 0.264 925 V C 1.075 177.090 176.094 -0.130 0.000 1.107 925 V CA 0.410 62.648 62.300 -0.104 0.000 0.913 925 V CB -0.525 31.265 31.823 -0.056 0.000 1.153 925 V HN 1.059 nan 8.190 nan 0.000 0.469 926 S N 2.603 118.212 115.700 -0.150 0.000 2.659 926 S HA -0.382 4.086 4.470 -0.003 0.000 0.489 926 S C 0.813 175.259 174.600 -0.257 0.000 1.066 926 S CA 2.120 60.177 58.200 -0.238 0.000 2.859 926 S CB -1.292 61.695 63.200 -0.356 0.000 2.084 926 S HN 0.676 nan 8.310 nan 0.000 0.507 927 H N 2.045 121.067 119.070 -0.080 0.000 2.629 927 H HA 0.726 5.280 4.556 -0.004 0.000 0.357 927 H C 0.545 175.810 175.328 -0.104 0.000 1.121 927 H CA 0.335 56.332 56.048 -0.086 0.000 1.406 927 H CB 1.249 30.956 29.762 -0.091 0.000 1.456 927 H HN 0.576 nan 8.280 nan 0.000 0.579 928 S N 0.447 116.182 115.700 0.058 0.000 2.681 928 S HA 0.337 4.804 4.470 -0.003 0.000 0.299 928 S C 0.827 175.387 174.600 -0.067 0.000 1.113 928 S CA 0.077 58.248 58.200 -0.048 0.000 1.013 928 S CB 0.906 64.073 63.200 -0.055 0.000 1.076 928 S HN 0.916 nan 8.310 nan 0.000 0.534 929 N N 0.503 119.130 118.700 -0.122 0.000 2.460 929 N HA -0.058 4.680 4.740 -0.003 0.000 0.282 929 N C -1.308 174.129 175.510 -0.122 0.000 1.657 929 N CA 0.636 53.633 53.050 -0.089 0.000 3.291 929 N CB -1.129 37.339 38.487 -0.031 0.000 1.513 929 N HN 0.542 nan 8.380 nan 0.000 1.133 930 I N 1.011 121.502 120.570 -0.132 0.000 2.608 930 I HA 0.320 4.487 4.170 -0.003 0.000 0.295 930 I C -0.682 175.342 176.117 -0.155 0.000 1.049 930 I CA -0.763 60.479 61.300 -0.096 0.000 1.063 930 I CB 1.802 39.814 38.000 0.020 0.000 1.248 930 I HN 0.161 nan 8.210 nan 0.000 0.424 931 H N 4.139 123.248 119.070 0.064 0.000 2.882 931 H HA 0.371 4.924 4.556 -0.004 0.000 0.258 931 H C -0.647 174.745 175.328 0.108 0.000 1.579 931 H CA -0.296 55.788 56.048 0.060 0.000 1.340 931 H CB 0.392 30.248 29.762 0.157 0.000 1.645 931 H HN 0.182 nan 8.280 nan 0.000 0.541 932 V N 3.245 123.195 119.914 0.059 0.000 2.532 932 V HA 0.302 4.420 4.120 -0.003 0.000 0.295 932 V C -0.409 175.652 176.094 -0.054 0.000 1.041 932 V CA -0.681 61.697 62.300 0.130 0.000 0.926 932 V CB 0.952 32.854 31.823 0.132 0.000 0.992 932 V HN 0.566 nan 8.190 nan 0.000 0.457 933 Y N 1.804 122.178 120.300 0.123 0.000 2.553 933 Y HA 0.560 5.108 4.550 -0.003 0.000 0.347 933 Y C 0.189 176.238 175.900 0.250 0.000 1.019 933 Y CA -1.024 57.171 58.100 0.158 0.000 1.032 933 Y CB 2.167 40.671 38.460 0.073 0.000 1.284 933 Y HN 0.468 nan 8.280 nan 0.000 0.466 934 K N 1.318 121.991 120.400 0.455 0.000 2.168 934 K HA 0.647 4.965 4.320 -0.003 0.000 0.239 934 K C -1.675 175.236 176.600 0.518 0.000 0.999 934 K CA -1.088 55.456 56.287 0.429 0.000 0.900 934 K CB 1.584 34.313 32.500 0.381 0.000 1.111 934 K HN 0.358 nan 8.250 nan 0.000 0.452 935 L N 2.035 123.519 121.223 0.434 0.000 2.333 935 L HA 0.429 4.767 4.340 -0.003 0.000 0.280 935 L C -1.459 175.562 176.870 0.251 0.000 1.004 935 L CA -0.392 54.614 54.840 0.276 0.000 0.820 935 L CB 1.163 43.335 42.059 0.187 0.000 1.247 935 L HN 0.471 nan 8.230 nan 0.000 0.416 936 L N 4.444 125.743 121.223 0.127 0.000 2.334 936 L HA 0.445 4.783 4.340 -0.003 0.000 0.275 936 L C -1.251 175.709 176.870 0.150 0.000 1.036 936 L CA -0.821 54.034 54.840 0.024 0.000 0.807 936 L CB 1.565 43.556 42.059 -0.113 0.000 1.231 936 L HN 0.556 nan 8.230 nan 0.000 0.438 937 Y N 1.935 122.202 120.300 -0.055 0.000 2.335 937 Y HA 0.517 5.065 4.550 -0.003 0.000 0.338 937 Y C -0.596 175.199 175.900 -0.175 0.000 0.977 937 Y CA -1.422 56.606 58.100 -0.120 0.000 1.114 937 Y CB 1.059 39.478 38.460 -0.068 0.000 1.182 937 Y HN 0.553 nan 8.280 nan 0.000 0.463 938 c N 5.241 123.479 118.600 -0.603 0.000 2.399 938 c HA 0.684 5.252 4.570 -0.003 0.000 0.348 938 c C -0.522 173.086 174.090 -0.804 0.000 1.183 938 c CA -0.716 55.249 56.329 -0.606 0.000 2.023 938 c CB 1.496 43.769 42.510 -0.396 0.000 2.361 938 c HN 0.823 nan 8.230 nan 0.000 0.521 939 Q N -0.016 119.433 119.800 -0.586 0.000 2.456 939 Q HA 0.364 4.702 4.340 -0.003 0.000 0.283 939 Q C -1.281 174.507 176.000 -0.355 0.000 1.084 939 Q CA -0.677 54.848 55.803 -0.462 0.000 0.801 939 Q CB 1.846 30.365 28.738 -0.365 0.000 1.434 939 Q HN 0.724 nan 8.270 nan 0.000 0.419 940 H N 1.638 120.610 119.070 -0.162 0.000 2.652 940 H HA 0.081 4.635 4.556 -0.004 0.000 0.298 940 H C -0.621 174.653 175.328 -0.090 0.000 1.076 940 H CA 0.206 56.185 56.048 -0.115 0.000 1.360 940 H CB 0.850 30.553 29.762 -0.097 0.000 1.421 940 H HN 0.561 nan 8.280 nan 0.000 0.464 941 D N 4.199 124.623 120.400 0.040 0.000 3.071 941 D HA 0.064 4.702 4.640 -0.003 0.000 0.259 941 D C 0.397 176.711 176.300 0.023 0.000 1.331 941 D CA 0.077 54.082 54.000 0.009 0.000 0.861 941 D CB 0.215 41.005 40.800 -0.018 0.000 1.059 941 D HN 0.746 nan 8.370 nan 0.000 0.486 942 E N -0.365 119.861 120.200 0.044 0.000 3.859 942 E HA -0.354 3.994 4.350 -0.003 0.000 0.218 942 E C 1.127 177.737 176.600 0.017 0.000 1.195 942 E CA 1.974 58.374 56.400 0.000 0.000 2.145 942 E CB -0.782 28.908 29.700 -0.017 0.000 1.807 942 E HN 0.319 nan 8.360 nan 0.000 0.338 943 E N 2.076 122.283 120.200 0.012 0.000 1.998 943 E HA -0.081 4.266 4.350 -0.003 0.000 0.195 943 E C 0.683 177.312 176.600 0.047 0.000 0.994 943 E CA 1.286 57.694 56.400 0.014 0.000 0.835 943 E CB -0.222 29.478 29.700 0.001 0.000 0.786 943 E HN 0.510 nan 8.360 nan 0.000 0.467 944 D N 1.480 121.894 120.400 0.023 0.000 2.382 944 D HA 0.029 4.667 4.640 -0.003 0.000 0.245 944 D C -0.302 175.988 176.300 -0.017 0.000 1.120 944 D CA -0.165 53.837 54.000 0.004 0.000 0.890 944 D CB 1.180 41.973 40.800 -0.012 0.000 1.201 944 D HN -0.137 nan 8.370 nan 0.000 0.433 945 V N 1.664 121.534 119.914 -0.074 0.000 2.427 945 V HA 0.310 4.428 4.120 -0.003 0.000 0.286 945 V C 0.353 176.346 176.094 -0.169 0.000 1.034 945 V CA -0.687 61.495 62.300 -0.197 0.000 0.893 945 V CB 1.147 32.798 31.823 -0.286 0.000 0.982 945 V HN 0.549 nan 8.190 nan 0.000 0.452 946 K N 3.018 123.298 120.400 -0.200 0.000 2.259 946 K HA 0.634 4.952 4.320 -0.003 0.000 0.252 946 K C -1.149 175.319 176.600 -0.220 0.000 0.936 946 K CA -0.353 55.834 56.287 -0.167 0.000 0.810 946 K CB 1.559 33.981 32.500 -0.129 0.000 1.143 946 K HN 0.694 nan 8.250 nan 0.000 0.427 947 c N 4.055 122.545 118.600 -0.183 0.000 3.169 947 c HA 0.365 4.932 4.570 -0.003 0.000 0.232 947 c C -1.196 172.773 174.090 -0.201 0.000 1.316 947 c CA -0.999 55.205 56.329 -0.209 0.000 1.545 947 c CB -0.973 41.436 42.510 -0.169 0.000 1.785 947 c HN 0.803 nan 8.230 nan 0.000 0.454 948 D N 0.866 121.153 120.400 -0.189 0.000 2.795 948 D HA 0.283 4.921 4.640 -0.003 0.000 0.335 948 D C -0.224 175.989 176.300 -0.145 0.000 1.262 948 D CA -0.008 53.894 54.000 -0.164 0.000 0.885 948 D CB 0.176 40.922 40.800 -0.090 0.000 1.047 948 D HN 0.551 nan 8.370 nan 0.000 0.500 949 Q N 0.451 120.114 119.800 -0.229 0.000 2.507 949 Q HA 0.192 4.530 4.340 -0.003 0.000 0.248 949 Q C -1.477 174.440 176.000 -0.139 0.000 0.941 949 Q CA -0.651 55.101 55.803 -0.086 0.000 1.003 949 Q CB 1.568 30.342 28.738 0.059 0.000 1.517 949 Q HN 0.252 nan 8.270 nan 0.000 0.443 950 Y N 1.087 121.463 120.300 0.127 0.000 2.392 950 Y HA 0.474 5.022 4.550 -0.004 0.000 0.323 950 Y C 0.562 176.554 175.900 0.154 0.000 1.291 950 Y CA -0.779 57.407 58.100 0.143 0.000 1.345 950 Y CB 0.884 39.416 38.460 0.120 0.000 1.320 950 Y HN 0.398 nan 8.280 nan 0.000 0.518 951 I N 1.097 121.873 120.570 0.344 0.000 2.392 951 I HA 0.486 4.654 4.170 -0.003 0.000 0.295 951 I C 0.474 176.722 176.117 0.217 0.000 0.985 951 I CA -0.189 61.258 61.300 0.246 0.000 1.221 951 I CB 0.829 38.980 38.000 0.251 0.000 1.366 951 I HN 0.751 nan 8.210 nan 0.000 0.467 952 G N 5.971 114.867 108.800 0.159 0.000 3.105 952 G HA2 0.687 4.644 3.960 -0.003 0.000 0.277 952 G HA3 0.687 4.644 3.960 -0.003 0.000 0.277 952 G C -1.088 173.879 174.900 0.113 0.000 1.375 952 G CA -0.436 44.744 45.100 0.133 0.000 0.962 952 G HN 0.274 nan 8.290 nan 0.000 0.541 953 I N 0.675 121.307 120.570 0.103 0.000 2.377 953 I HA 0.342 4.510 4.170 -0.003 0.000 0.293 953 I C -0.972 175.221 176.117 0.126 0.000 0.987 953 I CA -0.679 60.677 61.300 0.093 0.000 1.185 953 I CB 1.274 39.312 38.000 0.063 0.000 1.341 953 I HN 0.630 nan 8.210 nan 0.000 0.455 954 H N 5.838 124.923 119.070 0.024 0.000 2.953 954 H HA 0.347 4.901 4.556 -0.003 0.000 0.290 954 H C -0.200 175.136 175.328 0.015 0.000 1.113 954 H CA -0.593 55.468 56.048 0.020 0.000 1.454 954 H CB 0.761 30.534 29.762 0.017 0.000 1.525 954 H HN 0.531 nan 8.280 nan 0.000 0.505 955 R N 3.308 123.592 120.500 -0.359 0.000 2.522 955 R HA 0.067 4.405 4.340 -0.003 0.000 0.284 955 R C -0.471 175.572 176.300 -0.427 0.000 1.032 955 R CA -0.022 55.913 56.100 -0.275 0.000 1.049 955 R CB 0.284 30.482 30.300 -0.170 0.000 0.956 955 R HN 0.803 nan 8.270 nan 0.000 0.422 956 D N 3.102 123.385 120.400 -0.194 0.000 2.487 956 D HA 0.122 4.759 4.640 -0.003 0.000 0.262 956 D C 0.549 176.812 176.300 -0.061 0.000 1.130 956 D CA -0.623 53.316 54.000 -0.101 0.000 1.038 956 D CB 0.588 41.390 40.800 0.004 0.000 1.142 956 D HN 0.474 nan 8.370 nan 0.000 0.575 957 R N -0.156 120.333 120.500 -0.018 0.000 2.140 957 R HA -0.197 4.141 4.340 -0.003 0.000 0.250 957 R C 1.319 177.609 176.300 -0.017 0.000 1.150 957 R CA 2.142 58.234 56.100 -0.012 0.000 0.966 957 R CB -0.734 29.568 30.300 0.004 0.000 0.869 957 R HN 0.569 nan 8.270 nan 0.000 0.445 958 N N -0.896 117.795 118.700 -0.015 0.000 2.449 958 N HA 0.072 4.810 4.740 -0.003 0.000 0.191 958 N C 0.674 176.171 175.510 -0.022 0.000 1.161 958 N CA 0.356 53.397 53.050 -0.016 0.000 0.863 958 N CB 1.007 39.486 38.487 -0.012 0.000 0.980 958 N HN 0.437 nan 8.380 nan 0.000 0.458 959 G N 0.356 109.137 108.800 -0.031 0.000 2.195 959 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.246 959 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.246 959 G C -0.225 174.655 174.900 -0.034 0.000 0.984 959 G CA -0.517 44.563 45.100 -0.034 0.000 0.633 959 G HN 0.307 nan 8.290 nan 0.000 0.525 960 N N 0.811 119.493 118.700 -0.030 0.000 2.483 960 N HA 0.335 5.073 4.740 -0.003 0.000 0.264 960 N C 0.292 175.784 175.510 -0.030 0.000 1.197 960 N CA 0.205 53.240 53.050 -0.025 0.000 0.927 960 N CB 0.553 39.028 38.487 -0.019 0.000 1.065 960 N HN 0.234 nan 8.380 nan 0.000 0.461 961 R N 2.227 122.716 120.500 -0.019 0.000 2.593 961 R HA 0.158 4.496 4.340 -0.003 0.000 0.282 961 R C 0.178 176.480 176.300 0.003 0.000 1.300 961 R CA -0.256 55.836 56.100 -0.013 0.000 1.221 961 R CB 0.063 30.366 30.300 0.004 0.000 1.157 961 R HN 0.288 nan 8.270 nan 0.000 0.555 962 R N 1.662 122.171 120.500 0.014 0.000 2.590 962 R HA 0.095 4.433 4.340 -0.003 0.000 0.274 962 R C -0.314 176.009 176.300 0.038 0.000 1.061 962 R CA -0.482 55.633 56.100 0.026 0.000 1.081 962 R CB 0.455 30.791 30.300 0.060 0.000 0.984 962 R HN 0.163 nan 8.270 nan 0.000 0.448 963 L N 3.927 125.148 121.223 -0.003 0.000 2.278 963 L HA 0.235 4.573 4.340 -0.003 0.000 0.287 963 L C -0.181 176.701 176.870 0.020 0.000 1.072 963 L CA 0.150 54.995 54.840 0.009 0.000 0.819 963 L CB 1.295 43.321 42.059 -0.055 0.000 1.176 963 L HN 0.445 nan 8.230 nan 0.000 0.435 964 V N 1.377 121.322 119.914 0.052 0.000 3.159 964 V HA 0.586 4.704 4.120 -0.003 0.000 0.308 964 V C -0.350 175.771 176.094 0.044 0.000 1.190 964 V CA -1.040 61.276 62.300 0.026 0.000 1.037 964 V CB 2.075 33.909 31.823 0.018 0.000 1.060 964 V HN 0.133 nan 8.190 nan 0.000 0.437 965 V N 2.190 122.104 119.914 0.001 0.000 2.341 965 V HA 0.313 4.431 4.120 -0.003 0.000 0.248 965 V C 0.611 176.743 176.094 0.063 0.000 1.107 965 V CA 0.492 62.820 62.300 0.047 0.000 1.069 965 V CB -0.413 31.416 31.823 0.010 0.000 1.177 965 V HN 1.033 nan 8.190 nan 0.000 0.492 966 T N 3.366 117.978 114.554 0.097 0.000 2.902 966 T HA 0.269 4.616 4.350 -0.003 0.000 0.283 966 T C 1.205 175.967 174.700 0.104 0.000 1.009 966 T CA -0.572 61.578 62.100 0.083 0.000 1.051 966 T CB 2.082 71.003 68.868 0.090 0.000 0.999 966 T HN 0.671 nan 8.240 nan 0.000 0.474 967 E N 1.026 121.273 120.200 0.077 0.000 2.097 967 E HA -0.107 4.241 4.350 -0.003 0.000 0.196 967 E C 0.602 177.253 176.600 0.085 0.000 1.000 967 E CA 1.279 57.728 56.400 0.081 0.000 0.804 967 E CB 0.276 30.010 29.700 0.055 0.000 0.740 967 E HN 0.624 nan 8.360 nan 0.000 0.454 968 E N -1.187 119.055 120.200 0.070 0.000 2.446 968 E HA 0.239 4.587 4.350 -0.003 0.000 0.269 968 E C -0.764 175.867 176.600 0.051 0.000 0.977 968 E CA -0.824 55.605 56.400 0.049 0.000 0.854 968 E CB 1.362 31.081 29.700 0.033 0.000 1.545 968 E HN -0.026 nan 8.360 nan 0.000 0.448 969 N N 0.696 119.414 118.700 0.029 0.000 2.814 969 N HA -0.080 4.658 4.740 -0.003 0.000 0.247 969 N C -2.544 172.993 175.510 0.045 0.000 1.089 969 N CA 0.315 53.386 53.050 0.036 0.000 0.682 969 N CB -1.559 36.961 38.487 0.054 0.000 0.970 969 N HN 0.354 nan 8.380 nan 0.000 0.554 970 P HA -0.053 nan 4.420 nan 0.000 0.264 970 P C 0.433 177.777 177.300 0.074 0.000 1.183 970 P CA -0.153 62.961 63.100 0.023 0.000 0.763 970 P CB 0.808 32.427 31.700 -0.136 0.000 0.807 971 L N 3.480 124.780 121.223 0.129 0.000 2.360 971 L HA 0.217 4.555 4.340 -0.003 0.000 0.276 971 L C 0.118 177.096 176.870 0.181 0.000 1.121 971 L CA 0.207 55.135 54.840 0.145 0.000 0.845 971 L CB -0.106 42.052 42.059 0.165 0.000 1.143 971 L HN 0.485 nan 8.230 nan 0.000 0.452 972 E N 5.711 126.009 120.200 0.163 0.000 2.187 972 E HA 0.563 4.911 4.350 -0.003 0.000 0.268 972 E C -1.167 175.551 176.600 0.196 0.000 0.896 972 E CA -0.567 55.962 56.400 0.214 0.000 0.766 972 E CB 2.337 32.204 29.700 0.278 0.000 1.142 972 E HN 0.559 nan 8.360 nan 0.000 0.408 973 L N 2.168 123.545 121.223 0.256 0.000 2.370 973 L HA 0.642 4.980 4.340 -0.003 0.000 0.266 973 L C -0.902 176.099 176.870 0.218 0.000 1.002 973 L CA -1.203 53.766 54.840 0.215 0.000 0.818 973 L CB 2.039 44.231 42.059 0.223 0.000 1.325 973 L HN 0.245 nan 8.230 nan 0.000 0.418 974 V N 3.415 123.434 119.914 0.174 0.000 2.483 974 V HA 0.408 4.526 4.120 -0.003 0.000 0.297 974 V C -0.216 175.948 176.094 0.117 0.000 1.027 974 V CA -0.441 61.965 62.300 0.177 0.000 0.855 974 V CB 2.014 33.953 31.823 0.194 0.000 0.995 974 V HN 0.482 nan 8.190 nan 0.000 0.424 975 L N 5.795 127.047 121.223 0.049 0.000 2.265 975 L HA 0.540 4.878 4.340 -0.003 0.000 0.288 975 L C -0.579 176.415 176.870 0.207 0.000 1.058 975 L CA -0.437 54.432 54.840 0.048 0.000 0.809 975 L CB 1.221 43.133 42.059 -0.246 0.000 1.179 975 L HN 0.430 nan 8.230 nan 0.000 0.429 976 L N 4.158 125.561 121.223 0.300 0.000 2.313 976 L HA 0.424 4.762 4.340 -0.003 0.000 0.283 976 L C -0.018 177.005 176.870 0.254 0.000 1.013 976 L CA -0.609 54.403 54.840 0.287 0.000 0.816 976 L CB 1.310 43.526 42.059 0.262 0.000 1.236 976 L HN 0.355 nan 8.230 nan 0.000 0.419 977 K N 3.676 124.131 120.400 0.092 0.000 2.484 977 K HA 0.511 4.829 4.320 -0.003 0.000 0.280 977 K C -0.466 176.025 176.600 -0.182 0.000 1.013 977 K CA 0.896 57.005 56.287 -0.296 0.000 1.029 977 K CB 0.519 32.891 32.500 -0.213 0.000 0.902 977 K HN 0.776 nan 8.250 nan 0.000 0.481 978 A N 0.000 122.585 122.820 -0.392 0.000 2.254 978 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 978 A CA 0.000 51.855 52.037 -0.303 0.000 0.836 978 A CB 0.000 18.562 19.000 -0.729 0.000 0.831 978 A HN 0.000 nan 8.150 nan 0.000 0.486