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 2w1q_1_B DATA FIRST_RESID 807 DATA SEQUENCE NPSLIRSESW QVYEGNEANL LDGDDNTGVW YKTLNGDTSL AGEFIGLDLG DATA SEQUENCE KEIKLDGIRF VIGKNGGGSS DKWNKFKLEY SLDNESWTTI KEYDKTGAPA DATA SEQUENCE GKDVIEESFE TPISAKYIRL TNMENINKWL TFSEFAIVS 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 807 N HA 0.000 nan 4.740 nan 0.000 0.220 807 N C 0.000 175.523 175.510 0.022 0.000 1.280 807 N CA 0.000 53.063 53.050 0.022 0.000 0.885 807 N CB 0.000 38.498 38.487 0.019 0.000 1.341 808 P HA 0.209 nan 4.420 nan 0.000 0.272 808 P C -1.001 176.316 177.300 0.030 0.000 1.223 808 P CA 0.116 63.236 63.100 0.034 0.000 0.784 808 P CB 1.285 33.024 31.700 0.065 0.000 0.923 809 S N 0.692 116.405 115.700 0.021 0.000 2.634 809 S HA 0.596 5.069 4.470 0.006 0.000 0.296 809 S C -0.685 173.914 174.600 -0.000 0.000 1.104 809 S CA -0.958 57.252 58.200 0.016 0.000 0.920 809 S CB 0.974 64.186 63.200 0.021 0.000 1.111 809 S HN 0.313 nan 8.310 nan 0.000 0.493 810 L N 1.923 123.132 121.223 -0.023 0.000 2.371 810 L HA 0.619 4.962 4.340 0.006 0.000 0.272 810 L C -0.545 176.296 176.870 -0.048 0.000 1.124 810 L CA -0.434 54.352 54.840 -0.089 0.000 0.816 810 L CB 0.512 42.509 42.059 -0.103 0.000 1.129 810 L HN 0.752 nan 8.230 nan 0.000 0.448 811 I N 2.057 122.589 120.570 -0.062 0.000 2.569 811 I HA 0.890 5.064 4.170 0.006 0.000 0.296 811 I C -0.827 175.239 176.117 -0.085 0.000 1.028 811 I CA -0.817 60.502 61.300 0.031 0.000 1.082 811 I CB 1.976 40.090 38.000 0.190 0.000 1.264 811 I HN 0.715 nan 8.210 nan 0.000 0.429 812 R N 2.197 122.556 120.500 -0.235 0.000 2.728 812 R HA 0.453 4.797 4.340 0.006 0.000 0.274 812 R C -1.298 174.186 176.300 -1.360 0.000 1.030 812 R CA -0.830 54.731 56.100 -0.897 0.000 0.876 812 R CB 0.332 30.109 30.300 -0.871 0.000 1.259 812 R HN 0.514 nan 8.270 nan 0.000 0.468 813 S N 0.895 115.266 115.700 -2.214 0.000 2.626 813 S HA -0.058 4.415 4.470 0.006 0.000 0.303 813 S C 0.787 174.797 174.600 -0.985 0.000 1.256 813 S CA 0.153 57.333 58.200 -1.701 0.000 1.069 813 S CB 0.571 62.646 63.200 -1.875 0.000 0.807 813 S HN 0.710 nan 8.310 nan 0.000 0.500 814 E N 3.097 122.984 120.200 -0.521 0.000 2.153 814 E HA -0.146 4.208 4.350 0.006 0.000 0.194 814 E C 2.060 178.543 176.600 -0.196 0.000 0.988 814 E CA 1.641 57.879 56.400 -0.270 0.000 0.811 814 E CB -0.145 29.468 29.700 -0.144 0.000 0.746 814 E HN 0.733 nan 8.360 nan 0.000 0.466 815 S N -0.832 114.743 115.700 -0.208 0.000 2.447 815 S HA -0.095 4.379 4.470 0.006 0.000 0.233 815 S C 0.413 175.073 174.600 0.101 0.000 1.006 815 S CA 0.085 58.261 58.200 -0.040 0.000 0.957 815 S CB -0.477 62.722 63.200 -0.001 0.000 0.773 815 S HN 0.173 nan 8.310 nan 0.000 0.507 816 W N 2.810 124.010 121.300 -0.165 0.000 2.170 816 W HA 0.478 5.141 4.660 0.006 0.000 0.342 816 W C 0.569 177.057 176.519 -0.050 0.000 1.294 816 W CA -1.270 55.984 57.345 -0.151 0.000 1.246 816 W CB -0.287 28.964 29.460 -0.349 0.000 1.156 816 W HN 0.342 nan 8.180 nan 0.000 0.572 817 Q N 0.758 120.681 119.800 0.204 0.000 2.365 817 Q HA 0.411 4.755 4.340 0.006 0.000 0.269 817 Q C -0.822 175.258 176.000 0.133 0.000 1.061 817 Q CA -1.103 54.769 55.803 0.116 0.000 0.816 817 Q CB 2.648 31.371 28.738 -0.025 0.000 1.325 817 Q HN 0.086 nan 8.270 nan 0.000 0.446 818 V N 3.129 123.107 119.914 0.107 0.000 2.479 818 V HA -0.079 4.044 4.120 0.006 0.000 0.281 818 V C 0.046 176.101 176.094 -0.064 0.000 1.031 818 V CA 0.554 62.845 62.300 -0.015 0.000 1.038 818 V CB -0.047 31.752 31.823 -0.040 0.000 0.981 818 V HN 0.787 nan 8.190 nan 0.000 0.478 819 Y N 4.048 124.176 120.300 -0.287 0.000 2.343 819 Y HA 0.292 4.845 4.550 0.006 0.000 0.294 819 Y C 1.017 176.774 175.900 -0.238 0.000 1.122 819 Y CA 0.912 58.789 58.100 -0.371 0.000 1.173 819 Y CB 0.578 38.621 38.460 -0.694 0.000 1.077 819 Y HN 0.659 nan 8.280 nan 0.000 0.542 820 E N -0.258 119.829 120.200 -0.190 0.000 2.366 820 E HA 0.470 4.824 4.350 0.006 0.000 0.278 820 E C -0.476 176.103 176.600 -0.035 0.000 0.923 820 E CA -0.063 56.249 56.400 -0.147 0.000 0.761 820 E CB 1.734 31.420 29.700 -0.023 0.000 1.231 820 E HN 0.458 nan 8.360 nan 0.000 0.443 821 G N 2.584 111.356 108.800 -0.046 0.000 2.660 821 G HA2 -0.186 3.778 3.960 0.006 0.000 0.247 821 G HA3 -0.186 3.778 3.960 0.006 0.000 0.247 821 G C -1.083 173.788 174.900 -0.049 0.000 1.328 821 G CA -0.236 44.843 45.100 -0.035 0.000 0.884 821 G HN 0.588 nan 8.290 nan 0.000 0.531 822 N N -0.102 118.578 118.700 -0.033 0.000 2.295 822 N HA 0.336 5.079 4.740 0.006 0.000 0.293 822 N C 0.984 176.492 175.510 -0.003 0.000 1.040 822 N CA -0.223 52.816 53.050 -0.018 0.000 0.840 822 N CB 1.932 40.416 38.487 -0.006 0.000 1.468 822 N HN 0.663 nan 8.380 nan 0.000 0.478 823 E N 1.667 121.874 120.200 0.013 0.000 2.265 823 E HA -0.108 4.246 4.350 0.006 0.000 0.196 823 E C 1.405 178.039 176.600 0.057 0.000 0.996 823 E CA 0.906 57.338 56.400 0.053 0.000 0.832 823 E CB 0.141 29.898 29.700 0.095 0.000 0.756 823 E HN 0.666 nan 8.360 nan 0.000 0.491 824 A N 1.943 124.786 122.820 0.039 0.000 1.978 824 A HA -0.223 4.101 4.320 0.006 0.000 0.220 824 A C 1.740 179.352 177.584 0.047 0.000 1.170 824 A CA 1.305 53.366 52.037 0.039 0.000 0.636 824 A CB -0.389 18.627 19.000 0.027 0.000 0.810 824 A HN 0.146 nan 8.150 nan 0.000 0.448 825 N N 0.030 118.756 118.700 0.043 0.000 2.430 825 N HA -0.073 4.671 4.740 0.006 0.000 0.186 825 N C 1.215 176.771 175.510 0.076 0.000 1.032 825 N CA 0.874 53.951 53.050 0.045 0.000 0.893 825 N CB -0.410 38.095 38.487 0.030 0.000 0.957 825 N HN 0.571 nan 8.380 nan 0.000 0.442 826 L N -0.477 120.814 121.223 0.114 0.000 2.558 826 L HA 0.125 4.469 4.340 0.006 0.000 0.225 826 L C 0.864 177.846 176.870 0.188 0.000 1.128 826 L CA 0.432 55.390 54.840 0.198 0.000 0.868 826 L CB 0.107 42.333 42.059 0.278 0.000 1.006 826 L HN 0.071 nan 8.230 nan 0.000 0.454 827 L N -0.539 120.755 121.223 0.118 0.000 3.267 827 L HA 0.122 4.466 4.340 0.006 0.000 0.289 827 L C 0.639 177.551 176.870 0.070 0.000 1.260 827 L CA -0.144 54.756 54.840 0.100 0.000 1.034 827 L CB 0.328 42.435 42.059 0.081 0.000 1.413 827 L HN 0.101 nan 8.230 nan 0.000 0.594 828 D N -0.422 120.014 120.400 0.060 0.000 2.349 828 D HA 0.065 4.709 4.640 0.006 0.000 0.214 828 D C 1.403 177.725 176.300 0.036 0.000 1.063 828 D CA 0.530 54.555 54.000 0.042 0.000 0.847 828 D CB 0.482 41.302 40.800 0.033 0.000 0.933 828 D HN 0.168 nan 8.370 nan 0.000 0.513 829 G N 0.588 109.414 108.800 0.043 0.000 2.155 829 G HA2 -0.269 3.695 3.960 0.006 0.000 0.257 829 G HA3 -0.269 3.695 3.960 0.006 0.000 0.257 829 G C -0.358 174.556 174.900 0.023 0.000 0.983 829 G CA 0.329 45.450 45.100 0.035 0.000 0.676 829 G HN 0.582 nan 8.290 nan 0.000 0.528 830 D N -0.125 120.287 120.400 0.020 0.000 2.440 830 D HA 0.474 5.117 4.640 0.006 0.000 0.239 830 D C 0.878 177.180 176.300 0.002 0.000 1.084 830 D CA -0.722 53.283 54.000 0.009 0.000 0.843 830 D CB 0.895 41.700 40.800 0.008 0.000 1.097 830 D HN -0.058 nan 8.370 nan 0.000 0.531 831 D N 1.996 122.392 120.400 -0.006 0.000 2.263 831 D HA -0.111 4.532 4.640 0.006 0.000 0.208 831 D C 0.753 177.038 176.300 -0.025 0.000 0.971 831 D CA 0.798 54.787 54.000 -0.018 0.000 0.867 831 D CB 0.257 41.045 40.800 -0.021 0.000 0.929 831 D HN 0.390 nan 8.370 nan 0.000 0.492 832 N N 0.088 118.776 118.700 -0.019 0.000 2.268 832 N HA 0.002 4.745 4.740 0.006 0.000 0.204 832 N C -0.069 175.428 175.510 -0.022 0.000 1.124 832 N CA 0.202 53.236 53.050 -0.025 0.000 0.838 832 N CB 0.671 39.145 38.487 -0.021 0.000 0.994 832 N HN 0.214 nan 8.380 nan 0.000 0.489 833 T N -2.620 111.926 114.554 -0.013 0.000 2.841 833 T HA 0.819 5.173 4.350 0.006 0.000 0.283 833 T C 0.289 174.988 174.700 -0.001 0.000 1.000 833 T CA -0.814 61.282 62.100 -0.007 0.000 0.977 833 T CB 2.702 71.572 68.868 0.004 0.000 0.979 833 T HN 0.052 nan 8.240 nan 0.000 0.446 834 G N 0.181 108.978 108.800 -0.004 0.000 2.782 834 G HA2 0.706 4.669 3.960 0.006 0.000 0.304 834 G HA3 0.706 4.669 3.960 0.006 0.000 0.304 834 G C -1.682 173.219 174.900 0.002 0.000 1.315 834 G CA -0.352 44.753 45.100 0.009 0.000 0.791 834 G HN 1.184 nan 8.290 nan 0.000 0.519 835 V N -0.751 119.162 119.914 -0.002 0.000 3.007 835 V HA 0.838 4.962 4.120 0.006 0.000 0.311 835 V C -1.997 174.062 176.094 -0.058 0.000 1.120 835 V CA -0.854 61.398 62.300 -0.079 0.000 0.980 835 V CB 2.262 33.951 31.823 -0.223 0.000 1.033 835 V HN 0.822 nan 8.190 nan 0.000 0.429 836 W N 6.088 127.224 121.300 -0.272 0.000 2.475 836 W HA 0.622 5.285 4.660 0.005 0.000 0.320 836 W C -1.734 174.642 176.519 -0.238 0.000 1.022 836 W CA -1.623 55.626 57.345 -0.159 0.000 1.240 836 W CB 1.333 30.822 29.460 0.049 0.000 1.328 836 W HN 0.578 nan 8.180 nan 0.000 0.439 837 Y N 4.516 124.937 120.300 0.200 0.000 2.341 837 Y HA 0.250 4.802 4.550 0.004 0.000 0.337 837 Y C 0.710 176.323 175.900 -0.478 0.000 1.014 837 Y CA -0.775 57.240 58.100 -0.141 0.000 1.111 837 Y CB 1.604 39.894 38.460 -0.283 0.000 1.194 837 Y HN 0.254 nan 8.280 nan 0.000 0.462 838 K N 2.688 122.697 120.400 -0.652 0.000 2.276 838 K HA 0.282 4.606 4.320 0.006 0.000 0.283 838 K C -0.432 175.775 176.600 -0.655 0.000 1.044 838 K CA -0.404 55.028 56.287 -1.425 0.000 0.944 838 K CB 0.623 32.228 32.500 -1.491 0.000 1.012 838 K HN 0.772 nan 8.250 nan 0.000 0.472 839 T N 1.898 116.143 114.554 -0.514 0.000 2.902 839 T HA 0.380 4.733 4.350 0.006 0.000 0.283 839 T C 0.704 175.430 174.700 0.043 0.000 1.009 839 T CA -1.012 61.030 62.100 -0.096 0.000 1.051 839 T CB 0.949 69.832 68.868 0.024 0.000 0.999 839 T HN 0.457 nan 8.240 nan 0.000 0.474 840 L N 1.169 122.455 121.223 0.105 0.000 2.946 840 L HA 0.409 4.752 4.340 0.006 0.000 0.189 840 L C 0.930 177.870 176.870 0.117 0.000 1.249 840 L CA -1.181 53.718 54.840 0.099 0.000 1.098 840 L CB -0.193 41.915 42.059 0.082 0.000 2.064 840 L HN 0.762 nan 8.230 nan 0.000 0.522 841 N N 0.804 119.559 118.700 0.093 0.000 2.727 841 N HA -0.184 4.560 4.740 0.006 0.000 0.249 841 N C 0.599 176.162 175.510 0.089 0.000 1.048 841 N CA 0.959 54.060 53.050 0.086 0.000 0.714 841 N CB -1.198 37.345 38.487 0.094 0.000 0.959 841 N HN 0.981 nan 8.380 nan 0.000 0.544 842 G N 1.105 109.958 108.800 0.089 0.000 2.272 842 G HA2 -0.283 3.680 3.960 0.006 0.000 0.280 842 G HA3 -0.283 3.680 3.960 0.006 0.000 0.280 842 G C 0.015 174.981 174.900 0.110 0.000 1.067 842 G CA 0.392 45.543 45.100 0.085 0.000 0.902 842 G HN 0.602 nan 8.290 nan 0.000 0.500 843 D N -1.514 118.994 120.400 0.179 0.000 2.746 843 D HA -0.152 4.492 4.640 0.006 0.000 0.236 843 D C 0.305 176.721 176.300 0.193 0.000 1.129 843 D CA 1.715 55.881 54.000 0.278 0.000 0.691 843 D CB -1.852 39.073 40.800 0.209 0.000 1.077 843 D HN 0.699 nan 8.370 nan 0.000 0.432 844 T N 0.358 115.013 114.554 0.168 0.000 2.809 844 T HA 0.334 4.688 4.350 0.006 0.000 0.284 844 T C -0.016 174.798 174.700 0.190 0.000 0.992 844 T CA -0.490 61.702 62.100 0.153 0.000 0.957 844 T CB 2.184 71.120 68.868 0.115 0.000 0.942 844 T HN 0.030 nan 8.240 nan 0.000 0.439 845 S N 4.270 120.109 115.700 0.231 0.000 2.416 845 S HA 0.437 4.910 4.470 0.006 0.000 0.287 845 S C 0.243 174.999 174.600 0.259 0.000 1.139 845 S CA -0.773 57.622 58.200 0.325 0.000 1.058 845 S CB -0.494 63.006 63.200 0.500 0.000 0.967 845 S HN 0.485 nan 8.310 nan 0.000 0.495 846 L N 3.884 125.231 121.223 0.208 0.000 2.453 846 L HA 0.449 4.792 4.340 0.006 0.000 0.261 846 L C 1.045 177.961 176.870 0.076 0.000 1.179 846 L CA -0.877 54.037 54.840 0.124 0.000 0.813 846 L CB 0.311 42.427 42.059 0.096 0.000 1.110 846 L HN 0.697 nan 8.230 nan 0.000 0.466 847 A N 1.433 124.267 122.820 0.023 0.000 2.587 847 A HA 0.341 4.664 4.320 0.006 0.000 0.235 847 A C 1.212 178.782 177.584 -0.024 0.000 1.044 847 A CA 0.827 52.845 52.037 -0.033 0.000 0.754 847 A CB -0.466 18.521 19.000 -0.022 0.000 0.968 847 A HN 1.139 nan 8.150 nan 0.000 0.509 848 G N 1.475 110.236 108.800 -0.065 0.000 2.232 848 G HA2 -0.194 3.770 3.960 0.006 0.000 0.226 848 G HA3 -0.194 3.770 3.960 0.006 0.000 0.226 848 G C 0.123 175.049 174.900 0.044 0.000 0.996 848 G CA 0.334 45.412 45.100 -0.037 0.000 0.626 848 G HN 0.904 nan 8.290 nan 0.000 0.509 849 E N 0.014 120.251 120.200 0.061 0.000 2.404 849 E HA 0.533 4.887 4.350 0.006 0.000 0.261 849 E C 0.096 176.790 176.600 0.156 0.000 1.074 849 E CA 0.546 57.005 56.400 0.098 0.000 0.917 849 E CB 0.345 30.257 29.700 0.353 0.000 0.965 849 E HN 0.749 nan 8.360 nan 0.000 0.433 850 F N -0.122 119.776 119.950 -0.086 0.000 2.686 850 F HA 0.708 5.237 4.527 0.004 0.000 0.311 850 F C -1.435 174.215 175.800 -0.250 0.000 1.128 850 F CA -1.233 56.732 58.000 -0.058 0.000 0.946 850 F CB 1.207 40.048 39.000 -0.265 0.000 1.336 850 F HN 0.355 nan 8.300 nan 0.000 0.457 851 I N 0.876 121.511 120.570 0.107 0.000 2.722 851 I HA 0.820 4.994 4.170 0.006 0.000 0.292 851 I C -0.648 175.290 176.117 -0.298 0.000 1.267 851 I CA -0.259 60.866 61.300 -0.293 0.000 1.036 851 I CB 1.905 39.536 38.000 -0.615 0.000 1.281 851 I HN 1.208 nan 8.210 nan 0.000 0.423 852 G N 6.211 114.734 108.800 -0.462 0.000 2.474 852 G HA2 0.412 4.375 3.960 0.006 0.000 0.234 852 G HA3 0.412 4.375 3.960 0.006 0.000 0.234 852 G C -2.164 172.549 174.900 -0.311 0.000 1.204 852 G CA -0.736 44.108 45.100 -0.428 0.000 0.939 852 G HN 0.572 nan 8.290 nan 0.000 0.491 853 L N 0.895 122.112 121.223 -0.010 0.000 2.386 853 L HA 0.496 4.840 4.340 0.006 0.000 0.271 853 L C -1.399 175.564 176.870 0.155 0.000 0.993 853 L CA -0.898 53.973 54.840 0.052 0.000 0.819 853 L CB 2.271 44.398 42.059 0.112 0.000 1.294 853 L HN 0.543 nan 8.230 nan 0.000 0.414 854 D N 2.838 123.302 120.400 0.107 0.000 2.317 854 D HA 0.263 4.906 4.640 0.006 0.000 0.234 854 D C 0.479 176.733 176.300 -0.077 0.000 1.112 854 D CA -0.173 53.830 54.000 0.005 0.000 0.840 854 D CB 1.506 42.368 40.800 0.103 0.000 1.078 854 D HN 0.418 nan 8.370 nan 0.000 0.486 855 L N 3.122 124.246 121.223 -0.164 0.000 2.591 855 L HA 0.220 4.564 4.340 0.006 0.000 0.228 855 L C 1.929 178.739 176.870 -0.100 0.000 1.133 855 L CA 0.415 55.206 54.840 -0.083 0.000 0.880 855 L CB -0.218 41.809 42.059 -0.053 0.000 1.033 855 L HN 0.768 nan 8.230 nan 0.000 0.450 856 G N 1.164 109.869 108.800 -0.158 0.000 2.363 856 G HA2 -0.309 3.655 3.960 0.006 0.000 0.238 856 G HA3 -0.309 3.655 3.960 0.006 0.000 0.238 856 G C 0.328 175.163 174.900 -0.108 0.000 1.062 856 G CA 0.593 45.630 45.100 -0.104 0.000 0.629 856 G HN 0.506 nan 8.290 nan 0.000 0.514 857 K N -0.061 120.269 120.400 -0.116 0.000 2.579 857 K HA 0.671 4.994 4.320 0.006 0.000 0.284 857 K C -0.767 175.780 176.600 -0.088 0.000 0.990 857 K CA -0.778 55.457 56.287 -0.087 0.000 0.880 857 K CB 1.586 34.059 32.500 -0.045 0.000 1.488 857 K HN 0.188 nan 8.250 nan 0.000 0.425 858 E N 2.121 122.285 120.200 -0.060 0.000 2.366 858 E HA 0.205 4.558 4.350 0.006 0.000 0.266 858 E C -0.540 176.046 176.600 -0.023 0.000 1.015 858 E CA -0.458 55.919 56.400 -0.038 0.000 0.906 858 E CB 0.360 30.049 29.700 -0.019 0.000 0.979 858 E HN 0.506 nan 8.360 nan 0.000 0.443 859 I N 0.507 121.068 120.570 -0.014 0.000 2.865 859 I HA 0.464 4.637 4.170 0.006 0.000 0.302 859 I C -1.033 175.086 176.117 0.004 0.000 1.140 859 I CA -1.316 59.983 61.300 -0.001 0.000 1.021 859 I CB 2.089 40.093 38.000 0.007 0.000 1.233 859 I HN 0.215 nan 8.210 nan 0.000 0.427 860 K N 4.890 125.295 120.400 0.009 0.000 2.284 860 K HA 0.507 4.830 4.320 0.006 0.000 0.287 860 K C -1.010 175.616 176.600 0.044 0.000 1.081 860 K CA -0.388 55.906 56.287 0.012 0.000 0.910 860 K CB 1.101 33.606 32.500 0.010 0.000 1.088 860 K HN 0.488 nan 8.250 nan 0.000 0.478 861 L N 2.892 124.161 121.223 0.077 0.000 2.312 861 L HA 0.156 4.500 4.340 0.006 0.000 0.281 861 L C 0.843 177.857 176.870 0.239 0.000 1.070 861 L CA -0.381 54.558 54.840 0.165 0.000 0.805 861 L CB 1.020 43.249 42.059 0.283 0.000 1.174 861 L HN 0.615 nan 8.230 nan 0.000 0.434 862 D N 1.639 122.101 120.400 0.103 0.000 2.367 862 D HA 0.233 4.877 4.640 0.006 0.000 0.207 862 D C 0.674 176.767 176.300 -0.345 0.000 1.034 862 D CA 0.447 54.452 54.000 0.009 0.000 0.861 862 D CB 1.378 42.162 40.800 -0.027 0.000 0.943 862 D HN 0.734 nan 8.370 nan 0.000 0.515 863 G N 0.551 109.000 108.800 -0.585 0.000 2.322 863 G HA2 0.422 4.386 3.960 0.006 0.000 0.295 863 G HA3 0.422 4.386 3.960 0.006 0.000 0.295 863 G C -1.884 172.660 174.900 -0.594 0.000 1.369 863 G CA -0.695 43.708 45.100 -1.161 0.000 0.821 863 G HN 0.057 nan 8.290 nan 0.000 0.536 864 I N -2.764 117.495 120.570 -0.518 0.000 2.994 864 I HA 0.948 5.122 4.170 0.006 0.000 0.306 864 I C -0.597 175.376 176.117 -0.241 0.000 1.195 864 I CA -1.569 59.565 61.300 -0.277 0.000 1.001 864 I CB 2.525 40.263 38.000 -0.436 0.000 1.244 864 I HN 0.697 nan 8.210 nan 0.000 0.437 865 R N 3.144 123.595 120.500 -0.083 0.000 2.539 865 R HA 0.587 4.930 4.340 0.006 0.000 0.295 865 R C -2.224 174.230 176.300 0.256 0.000 1.138 865 R CA -0.369 55.735 56.100 0.007 0.000 0.936 865 R CB 0.814 31.126 30.300 0.020 0.000 1.182 865 R HN 0.560 nan 8.270 nan 0.000 0.459 866 F N 3.280 123.188 119.950 -0.070 0.000 2.469 866 F HA 0.446 4.976 4.527 0.006 0.000 0.332 866 F C 0.019 175.662 175.800 -0.262 0.000 1.103 866 F CA -1.407 56.434 58.000 -0.266 0.000 0.979 866 F CB 2.179 41.064 39.000 -0.192 0.000 1.137 866 F HN 0.040 nan 8.300 nan 0.000 0.463 867 V N 5.424 125.220 119.914 -0.198 0.000 2.334 867 V HA 0.410 4.533 4.120 0.006 0.000 0.281 867 V C 0.218 176.222 176.094 -0.151 0.000 1.016 867 V CA -0.693 61.530 62.300 -0.129 0.000 0.832 867 V CB 1.200 32.963 31.823 -0.099 0.000 0.999 867 V HN 0.628 nan 8.190 nan 0.000 0.439 868 I N 2.289 122.811 120.570 -0.080 0.000 2.783 868 I HA 0.995 5.168 4.170 0.006 0.000 0.312 868 I C 0.787 176.768 176.117 -0.226 0.000 0.988 868 I CA 0.035 61.270 61.300 -0.108 0.000 1.182 868 I CB 1.327 39.248 38.000 -0.133 0.000 1.368 868 I HN 0.853 nan 8.210 nan 0.000 0.511 869 G N 2.882 111.430 108.800 -0.421 0.000 2.749 869 G HA2 -0.171 3.793 3.960 0.006 0.000 0.242 869 G HA3 -0.171 3.793 3.960 0.006 0.000 0.242 869 G C -0.723 174.011 174.900 -0.278 0.000 1.364 869 G CA 0.337 45.210 45.100 -0.378 0.000 0.888 869 G HN 1.344 nan 8.290 nan 0.000 0.566 870 K N -1.669 118.569 120.400 -0.270 0.000 2.617 870 K HA 0.477 4.800 4.320 0.006 0.000 0.293 870 K C -0.517 175.965 176.600 -0.197 0.000 1.034 870 K CA -0.787 55.376 56.287 -0.206 0.000 0.884 870 K CB 0.567 32.940 32.500 -0.212 0.000 1.541 870 K HN 0.667 nan 8.250 nan 0.000 0.409 871 N N -0.099 118.513 118.700 -0.146 0.000 2.518 871 N HA 0.363 5.107 4.740 0.006 0.000 0.266 871 N C 0.494 175.917 175.510 -0.146 0.000 1.196 871 N CA 0.997 53.973 53.050 -0.123 0.000 0.947 871 N CB 1.079 39.518 38.487 -0.080 0.000 1.098 871 N HN 0.920 nan 8.380 nan 0.000 0.450 872 G N 1.191 109.913 108.800 -0.131 0.000 2.536 872 G HA2 -0.280 3.683 3.960 0.006 0.000 0.277 872 G HA3 -0.280 3.683 3.960 0.006 0.000 0.277 872 G C 0.317 175.109 174.900 -0.179 0.000 1.155 872 G CA -0.330 44.702 45.100 -0.114 0.000 0.960 872 G HN 0.868 nan 8.290 nan 0.000 0.544 873 G N 0.147 108.846 108.800 -0.168 0.000 2.353 873 G HA2 0.521 4.485 3.960 0.006 0.000 0.239 873 G HA3 0.521 4.485 3.960 0.006 0.000 0.239 873 G C 1.600 175.929 174.900 -0.950 0.000 1.295 873 G CA 1.773 46.711 45.100 -0.270 0.000 0.884 873 G HN 2.566 nan 8.290 nan 0.000 0.537 874 G N 0.960 109.175 108.800 -0.974 0.000 2.160 874 G HA2 -0.253 3.711 3.960 0.006 0.000 0.251 874 G HA3 -0.253 3.711 3.960 0.006 0.000 0.251 874 G C 1.542 176.047 174.900 -0.658 0.000 1.008 874 G CA 1.154 45.575 45.100 -1.132 0.000 0.724 874 G HN 1.849 nan 8.290 nan 0.000 0.514 875 S N -1.181 114.265 115.700 -0.424 0.000 2.447 875 S HA 0.107 4.580 4.470 0.006 0.000 0.233 875 S C 1.896 176.356 174.600 -0.233 0.000 1.006 875 S CA 1.700 59.721 58.200 -0.298 0.000 0.957 875 S CB 0.060 63.138 63.200 -0.203 0.000 0.773 875 S HN 0.564 nan 8.310 nan 0.000 0.507 876 S N 1.181 116.761 115.700 -0.201 0.000 2.557 876 S HA 0.221 4.695 4.470 0.006 0.000 0.223 876 S C -0.428 174.081 174.600 -0.153 0.000 0.969 876 S CA -0.327 57.788 58.200 -0.142 0.000 0.927 876 S CB -0.000 63.145 63.200 -0.090 0.000 0.806 876 S HN 0.396 nan 8.310 nan 0.000 0.489 877 D N 3.244 123.508 120.400 -0.228 0.000 2.608 877 D HA 0.273 4.916 4.640 0.006 0.000 0.224 877 D C -0.097 176.000 176.300 -0.338 0.000 1.123 877 D CA 0.366 54.240 54.000 -0.210 0.000 1.030 877 D CB 0.096 40.803 40.800 -0.153 0.000 1.093 877 D HN 0.279 nan 8.370 nan 0.000 0.497 878 K N 0.404 120.650 120.400 -0.257 0.000 2.508 878 K HA 0.319 4.643 4.320 0.006 0.000 0.260 878 K C -0.425 176.129 176.600 -0.076 0.000 0.949 878 K CA -0.968 55.124 56.287 -0.325 0.000 0.834 878 K CB 1.991 34.356 32.500 -0.226 0.000 1.365 878 K HN 0.037 nan 8.250 nan 0.000 0.437 879 W N 1.864 123.135 121.300 -0.049 0.000 2.148 879 W HA 0.054 4.717 4.660 0.005 0.000 0.347 879 W C 1.021 177.672 176.519 0.221 0.000 1.288 879 W CA -0.340 57.068 57.345 0.105 0.000 1.252 879 W CB -0.127 29.425 29.460 0.152 0.000 1.156 879 W HN 0.669 nan 8.180 nan 0.000 0.580 880 N N 1.241 120.222 118.700 0.470 0.000 2.305 880 N HA -0.029 4.715 4.740 0.006 0.000 0.179 880 N C -0.109 175.615 175.510 0.356 0.000 1.019 880 N CA 1.004 54.260 53.050 0.342 0.000 0.869 880 N CB 0.245 38.854 38.487 0.204 0.000 1.000 880 N HN 0.293 nan 8.380 nan 0.000 0.431 881 K N 0.254 120.862 120.400 0.347 0.000 2.471 881 K HA 0.392 4.716 4.320 0.006 0.000 0.252 881 K C -1.266 175.494 176.600 0.266 0.000 0.938 881 K CA -0.553 55.848 56.287 0.189 0.000 0.796 881 K CB 2.034 34.585 32.500 0.085 0.000 1.161 881 K HN -0.018 nan 8.250 nan 0.000 0.425 882 F N -0.355 119.680 119.950 0.141 0.000 2.779 882 F HA 0.549 5.080 4.527 0.006 0.000 0.316 882 F C -1.657 174.280 175.800 0.230 0.000 1.164 882 F CA -1.356 56.690 58.000 0.077 0.000 0.924 882 F CB 1.094 40.163 39.000 0.115 0.000 1.348 882 F HN 0.293 nan 8.300 nan 0.000 0.467 883 K N 1.092 121.731 120.400 0.399 0.000 2.426 883 K HA 0.768 5.092 4.320 0.006 0.000 0.251 883 K C -2.147 174.737 176.600 0.474 0.000 0.941 883 K CA -1.013 55.477 56.287 0.338 0.000 0.808 883 K CB 2.772 35.351 32.500 0.132 0.000 1.265 883 K HN 0.824 nan 8.250 nan 0.000 0.432 884 L N 2.320 123.841 121.223 0.495 0.000 2.264 884 L HA 0.333 4.677 4.340 0.006 0.000 0.289 884 L C -0.906 176.160 176.870 0.328 0.000 1.044 884 L CA 0.521 55.643 54.840 0.471 0.000 0.807 884 L CB 0.579 42.956 42.059 0.530 0.000 1.192 884 L HN 0.890 nan 8.230 nan 0.000 0.425 885 E N 4.008 124.403 120.200 0.326 0.000 2.408 885 E HA 0.565 4.918 4.350 0.006 0.000 0.275 885 E C -1.703 175.220 176.600 0.537 0.000 0.935 885 E CA -0.908 55.690 56.400 0.329 0.000 0.775 885 E CB 1.732 31.546 29.700 0.190 0.000 1.277 885 E HN 0.510 nan 8.360 nan 0.000 0.455 886 Y N -0.964 119.587 120.300 0.419 0.000 2.638 886 Y HA 0.846 5.399 4.550 0.005 0.000 0.339 886 Y C -0.933 175.055 175.900 0.147 0.000 1.084 886 Y CA -0.989 57.343 58.100 0.387 0.000 1.068 886 Y CB 2.273 40.834 38.460 0.169 0.000 1.294 886 Y HN 0.610 nan 8.280 nan 0.000 0.480 887 S N 0.654 116.332 115.700 -0.036 0.000 2.570 887 S HA 0.488 4.961 4.470 0.006 0.000 0.270 887 S C -0.630 173.929 174.600 -0.067 0.000 1.149 887 S CA -0.835 57.063 58.200 -0.503 0.000 0.837 887 S CB 1.300 63.562 63.200 -1.564 0.000 1.124 887 S HN 0.890 nan 8.310 nan 0.000 0.465 888 L N 1.545 122.702 121.223 -0.111 0.000 2.463 888 L HA 0.270 4.613 4.340 0.006 0.000 0.219 888 L C 0.991 177.901 176.870 0.067 0.000 1.088 888 L CA 0.585 55.435 54.840 0.016 0.000 0.849 888 L CB -0.026 42.026 42.059 -0.011 0.000 1.012 888 L HN 0.779 nan 8.230 nan 0.000 0.468 889 D N -3.476 116.861 120.400 -0.104 0.000 2.500 889 D HA -0.012 4.632 4.640 0.006 0.000 0.217 889 D C 0.616 176.690 176.300 -0.378 0.000 1.159 889 D CA -0.194 53.733 54.000 -0.121 0.000 0.828 889 D CB -0.110 40.600 40.800 -0.150 0.000 1.039 889 D HN -0.026 nan 8.370 nan 0.000 0.512 890 N N 0.202 118.436 118.700 -0.777 0.000 2.800 890 N HA -0.209 4.535 4.740 0.006 0.000 0.250 890 N C 0.203 175.423 175.510 -0.484 0.000 1.078 890 N CA 1.521 54.003 53.050 -0.947 0.000 0.804 890 N CB -0.947 36.854 38.487 -1.143 0.000 1.135 890 N HN 0.603 nan 8.380 nan 0.000 0.565 891 E N -2.069 117.804 120.200 -0.546 0.000 2.444 891 E HA 0.175 4.529 4.350 0.006 0.000 0.203 891 E C -0.094 176.301 176.600 -0.342 0.000 0.847 891 E CA 0.512 56.748 56.400 -0.274 0.000 1.142 891 E CB 0.280 29.867 29.700 -0.189 0.000 1.125 891 E HN 0.372 nan 8.360 nan 0.000 0.521 892 S N 0.290 115.666 115.700 -0.540 0.000 2.462 892 S HA 0.493 4.967 4.470 0.006 0.000 0.294 892 S C -1.042 173.135 174.600 -0.705 0.000 1.144 892 S CA -0.834 57.120 58.200 -0.409 0.000 1.088 892 S CB 0.596 63.638 63.200 -0.264 0.000 1.009 892 S HN 0.149 nan 8.310 nan 0.000 0.484 893 W N 0.879 122.063 121.300 -0.193 0.000 2.706 893 W HA 0.610 5.273 4.660 0.004 0.000 0.346 893 W C -0.347 175.998 176.519 -0.290 0.000 1.071 893 W CA -0.601 56.596 57.345 -0.246 0.000 1.206 893 W CB 2.267 31.616 29.460 -0.184 0.000 1.413 893 W HN 0.550 nan 8.180 nan 0.000 0.542 894 T N 1.438 115.860 114.554 -0.220 0.000 2.881 894 T HA 0.357 4.711 4.350 0.006 0.000 0.290 894 T C -0.379 174.271 174.700 -0.083 0.000 1.000 894 T CA -0.667 61.278 62.100 -0.258 0.000 0.978 894 T CB 1.322 69.864 68.868 -0.542 0.000 0.997 894 T HN 0.170 nan 8.240 nan 0.000 0.443 895 T N 3.275 117.842 114.554 0.022 0.000 2.884 895 T HA 0.334 4.687 4.350 0.006 0.000 0.298 895 T C 1.413 176.179 174.700 0.109 0.000 0.998 895 T CA -0.326 61.822 62.100 0.081 0.000 1.124 895 T CB 0.516 69.410 68.868 0.043 0.000 0.931 895 T HN 0.448 nan 8.240 nan 0.000 0.531 896 I N 0.904 121.558 120.570 0.140 0.000 2.947 896 I HA 0.210 4.384 4.170 0.006 0.000 0.263 896 I C 0.764 176.906 176.117 0.041 0.000 1.130 896 I CA 0.497 61.847 61.300 0.084 0.000 1.448 896 I CB 0.212 38.247 38.000 0.058 0.000 1.222 896 I HN 0.297 nan 8.210 nan 0.000 0.453 897 K N 1.173 121.593 120.400 0.034 0.000 2.551 897 K HA 0.516 4.840 4.320 0.006 0.000 0.269 897 K C -1.275 175.178 176.600 -0.245 0.000 0.949 897 K CA -0.494 55.701 56.287 -0.152 0.000 0.849 897 K CB 2.584 34.929 32.500 -0.258 0.000 1.411 897 K HN -0.064 nan 8.250 nan 0.000 0.432 898 E N 0.806 120.755 120.200 -0.418 0.000 2.244 898 E HA 0.519 4.873 4.350 0.006 0.000 0.266 898 E C -1.145 175.032 176.600 -0.705 0.000 0.914 898 E CA -0.807 55.361 56.400 -0.386 0.000 0.794 898 E CB 1.783 31.369 29.700 -0.188 0.000 1.210 898 E HN 0.322 nan 8.360 nan 0.000 0.414 899 Y N 0.345 120.443 120.300 -0.337 0.000 2.442 899 Y HA 0.267 4.820 4.550 0.006 0.000 0.344 899 Y C -0.656 175.003 175.900 -0.403 0.000 0.976 899 Y CA -1.006 56.811 58.100 -0.471 0.000 1.040 899 Y CB 1.868 39.736 38.460 -0.987 0.000 1.228 899 Y HN 0.348 nan 8.280 nan 0.000 0.451 900 D N 2.701 123.060 120.400 -0.069 0.000 2.454 900 D HA 0.260 4.904 4.640 0.006 0.000 0.247 900 D C -0.334 176.001 176.300 0.057 0.000 1.129 900 D CA -0.546 53.451 54.000 -0.006 0.000 0.877 900 D CB 0.969 41.768 40.800 -0.000 0.000 1.082 900 D HN 0.371 nan 8.370 nan 0.000 0.537 901 K N 2.071 122.544 120.400 0.123 0.000 2.493 901 K HA 0.147 4.471 4.320 0.006 0.000 0.207 901 K C 0.034 176.719 176.600 0.141 0.000 1.033 901 K CA -0.248 56.139 56.287 0.166 0.000 1.161 901 K CB 0.175 32.847 32.500 0.286 0.000 0.873 901 K HN 0.317 nan 8.250 nan 0.000 0.491 902 T N 0.963 115.585 114.554 0.114 0.000 2.831 902 T HA 0.150 4.503 4.350 0.006 0.000 0.291 902 T C 1.255 175.995 174.700 0.066 0.000 0.981 902 T CA 1.290 63.445 62.100 0.091 0.000 1.174 902 T CB 0.411 69.322 68.868 0.072 0.000 0.929 902 T HN 0.626 nan 8.240 nan 0.000 0.532 903 G N 2.428 111.262 108.800 0.057 0.000 2.184 903 G HA2 -0.139 3.825 3.960 0.006 0.000 0.264 903 G HA3 -0.139 3.825 3.960 0.006 0.000 0.264 903 G C 0.406 175.328 174.900 0.036 0.000 0.975 903 G CA 0.046 45.169 45.100 0.039 0.000 0.642 903 G HN 1.227 nan 8.290 nan 0.000 0.536 904 A N 0.659 123.509 122.820 0.050 0.000 2.536 904 A HA 0.530 4.853 4.320 0.006 0.000 0.234 904 A C -0.779 176.818 177.584 0.021 0.000 1.076 904 A CA 0.220 52.283 52.037 0.044 0.000 0.769 904 A CB -0.227 18.814 19.000 0.068 0.000 1.020 904 A HN 0.330 nan 8.150 nan 0.000 0.508 905 P HA 0.298 nan 4.420 nan 0.000 0.266 905 P C 0.030 177.316 177.300 -0.023 0.000 1.195 905 P CA 0.528 63.624 63.100 -0.006 0.000 0.768 905 P CB 0.317 32.012 31.700 -0.007 0.000 0.838 906 A N 2.509 125.307 122.820 -0.037 0.000 2.555 906 A HA 0.461 4.785 4.320 0.006 0.000 0.233 906 A C 0.998 178.537 177.584 -0.076 0.000 1.060 906 A CA 1.133 53.132 52.037 -0.065 0.000 0.759 906 A CB -1.052 17.907 19.000 -0.068 0.000 0.995 906 A HN 0.928 nan 8.150 nan 0.000 0.506 907 G N 1.029 109.763 108.800 -0.110 0.000 2.409 907 G HA2 -0.027 3.937 3.960 0.006 0.000 0.421 907 G HA3 -0.027 3.937 3.960 0.006 0.000 0.421 907 G C -0.454 174.375 174.900 -0.120 0.000 1.259 907 G CA -0.308 44.722 45.100 -0.117 0.000 1.011 907 G HN 0.920 nan 8.290 nan 0.000 0.497 908 K N 0.292 120.629 120.400 -0.107 0.000 2.527 908 K HA 0.319 4.642 4.320 0.006 0.000 0.278 908 K C -0.774 175.787 176.600 -0.065 0.000 0.981 908 K CA 0.661 56.891 56.287 -0.095 0.000 1.009 908 K CB 0.443 32.900 32.500 -0.072 0.000 0.895 908 K HN 0.546 nan 8.250 nan 0.000 0.493 909 D N 1.739 122.104 120.400 -0.057 0.000 2.855 909 D HA 0.183 4.826 4.640 0.006 0.000 0.241 909 D C -1.407 174.890 176.300 -0.005 0.000 1.277 909 D CA -0.548 53.443 54.000 -0.015 0.000 0.918 909 D CB 1.587 42.394 40.800 0.012 0.000 1.462 909 D HN 0.055 nan 8.370 nan 0.000 0.559 910 V N 4.788 124.706 119.914 0.006 0.000 2.406 910 V HA 0.333 4.456 4.120 0.006 0.000 0.272 910 V C 0.203 176.313 176.094 0.026 0.000 1.043 910 V CA -0.560 61.745 62.300 0.009 0.000 0.915 910 V CB 1.119 32.944 31.823 0.004 0.000 0.988 910 V HN 0.443 nan 8.190 nan 0.000 0.466 911 I N 4.921 125.506 120.570 0.025 0.000 2.337 911 I HA 0.462 4.635 4.170 0.006 0.000 0.285 911 I C 0.154 176.266 176.117 -0.008 0.000 1.041 911 I CA -0.092 61.213 61.300 0.008 0.000 1.199 911 I CB 0.813 38.795 38.000 -0.030 0.000 1.370 911 I HN 0.724 nan 8.210 nan 0.000 0.470 912 E N 5.567 125.775 120.200 0.013 0.000 2.210 912 E HA 0.491 4.845 4.350 0.006 0.000 0.266 912 E C -1.047 175.543 176.600 -0.018 0.000 0.883 912 E CA -0.468 55.912 56.400 -0.033 0.000 0.761 912 E CB 1.828 31.513 29.700 -0.026 0.000 1.156 912 E HN 0.378 nan 8.360 nan 0.000 0.412 913 E N 1.979 122.116 120.200 -0.105 0.000 2.292 913 E HA 0.348 4.701 4.350 0.006 0.000 0.272 913 E C -1.348 175.027 176.600 -0.376 0.000 0.881 913 E CA -0.727 55.609 56.400 -0.107 0.000 0.754 913 E CB 2.226 31.976 29.700 0.083 0.000 1.201 913 E HN 0.323 nan 8.360 nan 0.000 0.425 914 S N 1.886 117.435 115.700 -0.252 0.000 2.475 914 S HA 0.559 5.033 4.470 0.006 0.000 0.298 914 S C -0.428 174.104 174.600 -0.113 0.000 1.119 914 S CA -0.648 57.366 58.200 -0.311 0.000 1.085 914 S CB 0.447 63.568 63.200 -0.132 0.000 1.028 914 S HN 0.286 nan 8.310 nan 0.000 0.489 915 F N 2.478 122.419 119.950 -0.015 0.000 2.361 915 F HA 0.263 4.793 4.527 0.005 0.000 0.364 915 F C 1.719 177.508 175.800 -0.018 0.000 1.120 915 F CA -0.797 57.190 58.000 -0.021 0.000 1.102 915 F CB 0.925 39.900 39.000 -0.042 0.000 1.183 915 F HN 0.709 nan 8.300 nan 0.000 0.476 916 E N 0.737 121.034 120.200 0.161 0.000 2.077 916 E HA -0.078 4.276 4.350 0.006 0.000 0.193 916 E C 0.187 176.832 176.600 0.075 0.000 0.989 916 E CA 0.834 57.285 56.400 0.085 0.000 0.800 916 E CB -0.295 29.439 29.700 0.057 0.000 0.746 916 E HN 0.363 nan 8.360 nan 0.000 0.452 917 T N 3.855 118.454 114.554 0.075 0.000 2.744 917 T HA 0.277 4.631 4.350 0.006 0.000 0.291 917 T C -2.446 172.285 174.700 0.053 0.000 0.957 917 T CA -1.549 60.577 62.100 0.044 0.000 1.002 917 T CB 1.451 70.328 68.868 0.014 0.000 0.919 917 T HN -0.037 nan 8.240 nan 0.000 0.468 918 P HA 0.190 nan 4.420 nan 0.000 0.266 918 P C -0.564 176.712 177.300 -0.040 0.000 1.195 918 P CA -0.090 63.045 63.100 0.058 0.000 0.768 918 P CB 0.412 32.135 31.700 0.039 0.000 0.838 919 I N 1.343 121.852 120.570 -0.102 0.000 2.354 919 I HA 0.167 4.341 4.170 0.006 0.000 0.292 919 I C 0.591 176.558 176.117 -0.251 0.000 0.989 919 I CA -0.393 60.699 61.300 -0.347 0.000 1.188 919 I CB 1.447 38.970 38.000 -0.794 0.000 1.342 919 I HN 0.208 nan 8.210 nan 0.000 0.457 920 S N 5.172 120.742 115.700 -0.216 0.000 2.430 920 S HA 0.782 5.255 4.470 0.006 0.000 0.289 920 S C -0.423 174.143 174.600 -0.057 0.000 1.143 920 S CA -0.385 57.762 58.200 -0.089 0.000 1.067 920 S CB 0.387 63.571 63.200 -0.026 0.000 0.964 920 S HN 0.691 nan 8.310 nan 0.000 0.485 921 A N 4.115 126.927 122.820 -0.013 0.000 2.574 921 A HA 0.589 4.913 4.320 0.006 0.000 0.297 921 A C 0.157 177.759 177.584 0.030 0.000 1.062 921 A CA -0.700 51.388 52.037 0.086 0.000 0.686 921 A CB 1.384 20.442 19.000 0.096 0.000 1.285 921 A HN 0.759 nan 8.150 nan 0.000 0.403 922 K N -0.346 120.055 120.400 0.002 0.000 2.335 922 K HA 0.282 4.606 4.320 0.006 0.000 0.195 922 K C -0.925 175.419 176.600 -0.427 0.000 1.058 922 K CA 0.736 56.879 56.287 -0.240 0.000 0.988 922 K CB 0.219 32.508 32.500 -0.351 0.000 0.880 922 K HN 0.685 nan 8.250 nan 0.000 0.513 923 Y N -0.029 120.328 120.300 0.095 0.000 2.477 923 Y HA 0.512 5.067 4.550 0.008 0.000 0.347 923 Y C -0.757 175.350 175.900 0.345 0.000 0.981 923 Y CA -1.115 57.097 58.100 0.186 0.000 1.033 923 Y CB 2.028 40.588 38.460 0.166 0.000 1.245 923 Y HN -0.142 nan 8.280 nan 0.000 0.455 924 I N 3.875 124.767 120.570 0.537 0.000 2.680 924 I HA 0.631 4.805 4.170 0.006 0.000 0.291 924 I C -1.531 174.906 176.117 0.533 0.000 1.244 924 I CA -0.540 61.102 61.300 0.570 0.000 1.042 924 I CB 1.559 39.861 38.000 0.503 0.000 1.277 924 I HN 0.898 nan 8.210 nan 0.000 0.423 925 R N 6.450 127.249 120.500 0.498 0.000 2.716 925 R HA 0.584 4.928 4.340 0.006 0.000 0.271 925 R C -2.282 174.283 176.300 0.442 0.000 1.028 925 R CA -1.058 55.271 56.100 0.381 0.000 0.883 925 R CB 1.369 31.728 30.300 0.098 0.000 1.250 925 R HN 0.537 nan 8.270 nan 0.000 0.465 926 L N 1.364 122.885 121.223 0.497 0.000 2.307 926 L HA 0.507 4.851 4.340 0.006 0.000 0.282 926 L C -0.503 176.584 176.870 0.362 0.000 1.051 926 L CA -0.580 54.590 54.840 0.551 0.000 0.804 926 L CB 2.057 44.553 42.059 0.727 0.000 1.197 926 L HN 0.714 nan 8.230 nan 0.000 0.431 927 T N 1.563 116.208 114.554 0.153 0.000 2.879 927 T HA 0.204 4.558 4.350 0.006 0.000 0.290 927 T C -0.314 174.153 174.700 -0.389 0.000 0.993 927 T CA -0.675 61.347 62.100 -0.130 0.000 0.975 927 T CB 1.448 70.231 68.868 -0.142 0.000 0.981 927 T HN 0.422 nan 8.240 nan 0.000 0.439 928 N N 2.248 120.420 118.700 -0.881 0.000 2.458 928 N HA 0.154 4.898 4.740 0.006 0.000 0.258 928 N C 0.609 175.918 175.510 -0.336 0.000 1.219 928 N CA 0.200 52.670 53.050 -0.966 0.000 0.902 928 N CB 0.502 38.333 38.487 -1.093 0.000 1.076 928 N HN 0.619 nan 8.380 nan 0.000 0.455 929 M N 0.722 120.216 119.600 -0.177 0.000 2.313 929 M HA 0.183 4.667 4.480 0.006 0.000 0.273 929 M C -0.170 176.111 176.300 -0.032 0.000 1.049 929 M CA 0.128 55.387 55.300 -0.069 0.000 1.004 929 M CB 0.435 33.023 32.600 -0.021 0.000 1.461 929 M HN 0.549 nan 8.290 nan 0.000 0.514 930 E N 0.892 121.078 120.200 -0.024 0.000 2.291 930 E HA 0.228 4.581 4.350 0.006 0.000 0.276 930 E C -1.220 175.411 176.600 0.053 0.000 0.896 930 E CA -0.590 55.825 56.400 0.026 0.000 0.774 930 E CB 1.387 31.119 29.700 0.054 0.000 1.227 930 E HN 0.043 nan 8.360 nan 0.000 0.413 931 N N 3.023 121.758 118.700 0.058 0.000 2.356 931 N HA 0.115 4.858 4.740 0.006 0.000 0.252 931 N C -0.575 175.003 175.510 0.112 0.000 1.241 931 N CA 0.686 53.788 53.050 0.087 0.000 0.861 931 N CB 0.406 38.935 38.487 0.070 0.000 1.075 931 N HN 0.527 nan 8.380 nan 0.000 0.461 932 I N 1.353 122.014 120.570 0.151 0.000 2.610 932 I HA 0.159 4.333 4.170 0.006 0.000 0.289 932 I C -0.715 175.483 176.117 0.134 0.000 1.163 932 I CA -0.746 60.645 61.300 0.151 0.000 1.044 932 I CB 1.485 39.613 38.000 0.212 0.000 1.251 932 I HN 0.297 nan 8.210 nan 0.000 0.424 933 N N 7.610 126.361 118.700 0.086 0.000 3.178 933 N HA 0.240 4.984 4.740 0.006 0.000 0.300 933 N C -1.371 174.158 175.510 0.032 0.000 1.242 933 N CA 0.311 53.396 53.050 0.058 0.000 1.192 933 N CB -0.021 38.481 38.487 0.025 0.000 1.463 933 N HN 0.473 nan 8.380 nan 0.000 0.539 934 K N 0.707 121.153 120.400 0.077 0.000 2.532 934 K HA 0.275 4.599 4.320 0.006 0.000 0.265 934 K C -0.667 176.048 176.600 0.190 0.000 0.948 934 K CA -0.820 55.499 56.287 0.053 0.000 0.842 934 K CB 1.338 33.858 32.500 0.034 0.000 1.392 934 K HN 0.055 nan 8.250 nan 0.000 0.436 935 W N 1.812 123.085 121.300 -0.044 0.000 1.833 935 W HA 0.421 5.085 4.660 0.008 0.000 0.390 935 W C 0.036 176.476 176.519 -0.132 0.000 1.680 935 W CA -0.537 56.769 57.345 -0.065 0.000 1.828 935 W CB -0.054 29.418 29.460 0.019 0.000 1.357 935 W HN 0.289 nan 8.180 nan 0.000 0.720 936 L N 1.060 122.318 121.223 0.058 0.000 2.464 936 L HA 0.400 4.743 4.340 0.006 0.000 0.266 936 L C -0.099 176.593 176.870 -0.296 0.000 0.965 936 L CA -0.784 53.837 54.840 -0.364 0.000 0.833 936 L CB 2.000 43.637 42.059 -0.703 0.000 1.296 936 L HN 0.338 nan 8.230 nan 0.000 0.405 937 T N -1.186 112.986 114.554 -0.638 0.000 2.855 937 T HA 0.824 5.178 4.350 0.006 0.000 0.281 937 T C -0.698 173.475 174.700 -0.878 0.000 1.007 937 T CA -0.578 61.186 62.100 -0.561 0.000 1.009 937 T CB 1.584 70.098 68.868 -0.589 0.000 0.983 937 T HN 0.203 nan 8.240 nan 0.000 0.455 938 F N -0.143 119.757 119.950 -0.083 0.000 2.643 938 F HA 0.637 5.169 4.527 0.007 0.000 0.314 938 F C 1.002 176.781 175.800 -0.035 0.000 1.096 938 F CA -1.055 56.925 58.000 -0.035 0.000 0.953 938 F CB 2.526 41.650 39.000 0.206 0.000 1.345 938 F HN 0.636 nan 8.300 nan 0.000 0.468 939 S N -0.658 115.104 115.700 0.102 0.000 2.727 939 S HA 0.209 4.682 4.470 0.006 0.000 0.249 939 S C -0.745 173.856 174.600 0.002 0.000 1.079 939 S CA -0.001 58.211 58.200 0.020 0.000 0.912 939 S CB 0.943 64.116 63.200 -0.045 0.000 0.861 939 S HN 0.607 nan 8.310 nan 0.000 0.484 940 E N -0.340 119.773 120.200 -0.145 0.000 2.378 940 E HA 0.538 4.892 4.350 0.006 0.000 0.283 940 E C -2.270 174.050 176.600 -0.466 0.000 0.979 940 E CA -0.393 55.933 56.400 -0.124 0.000 0.795 940 E CB 0.982 30.649 29.700 -0.056 0.000 1.221 940 E HN 0.076 nan 8.360 nan 0.000 0.428 941 F N 1.952 121.894 119.950 -0.014 0.000 2.539 941 F HA 0.826 5.356 4.527 0.005 0.000 0.328 941 F C -0.093 175.770 175.800 0.105 0.000 1.148 941 F CA -0.567 57.378 58.000 -0.091 0.000 0.940 941 F CB 2.195 40.948 39.000 -0.412 0.000 1.194 941 F HN 0.479 nan 8.300 nan 0.000 0.438 942 A N 4.295 127.367 122.820 0.421 0.000 2.475 942 A HA 0.932 5.256 4.320 0.006 0.000 0.301 942 A C -0.940 176.848 177.584 0.341 0.000 1.059 942 A CA -0.736 51.480 52.037 0.299 0.000 0.710 942 A CB 1.488 20.590 19.000 0.171 0.000 1.288 942 A HN 0.795 nan 8.150 nan 0.000 0.408 943 I N -1.160 119.545 120.570 0.225 0.000 2.910 943 I HA 0.884 5.058 4.170 0.006 0.000 0.310 943 I C -1.132 175.026 176.117 0.067 0.000 1.043 943 I CA -1.196 60.198 61.300 0.158 0.000 1.053 943 I CB 2.122 40.230 38.000 0.181 0.000 1.242 943 I HN 0.237 nan 8.210 nan 0.000 0.452 944 V N 3.111 123.031 119.914 0.010 0.000 2.409 944 V HA 0.654 4.778 4.120 0.006 0.000 0.291 944 V C -0.084 176.011 176.094 0.000 0.000 1.020 944 V CA -0.017 62.273 62.300 -0.017 0.000 0.848 944 V CB 1.023 32.800 31.823 -0.078 0.000 0.990 944 V HN 0.931 nan 8.190 nan 0.000 0.430 945 S N 0.000 115.709 115.700 0.015 0.000 2.498 945 S HA 0.000 4.474 4.470 0.006 0.000 0.327 945 S CA 0.000 58.214 58.200 0.022 0.000 1.107 945 S CB 0.000 63.222 63.200 0.037 0.000 0.593 945 S HN 0.000 nan 8.310 nan 0.000 0.517