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 2w1s_1_A DATA FIRST_RESID 807 DATA SEQUENCE NPSLIRSESW QVYEGNEANL LDGDDNTGVW YKTLNGDTSL AGEFIGLDLG DATA SEQUENCE KEIKLDGIRF VIGKNGGGSS DKWNKFKLEY SLDNESWTTI KEYDKTGAPA DATA SEQUENCE GKDVIEESFE TPISAKYIRL TNXENINKWL 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 0.000 175.525 175.510 0.025 0.000 1.280 807 N CA 0.000 53.065 53.050 0.025 0.000 0.885 807 N CB 0.000 38.503 38.487 0.027 0.000 1.341 808 P HA 0.089 nan 4.420 nan 0.000 0.266 808 P C -0.329 176.993 177.300 0.038 0.000 1.193 808 P CA 0.153 63.278 63.100 0.040 0.000 0.770 808 P CB 0.473 32.217 31.700 0.073 0.000 0.836 809 S N 1.611 117.330 115.700 0.032 0.000 2.607 809 S HA 0.557 4.667 4.470 -0.599 0.000 0.303 809 S C -0.556 174.054 174.600 0.018 0.000 1.086 809 S CA -1.005 57.213 58.200 0.030 0.000 0.995 809 S CB 1.011 64.231 63.200 0.033 0.000 1.084 809 S HN 0.292 nan 8.310 nan 0.000 0.507 810 L N 2.095 123.315 121.223 -0.005 0.000 2.380 810 L HA 0.557 4.538 4.340 -0.599 0.000 0.273 810 L C -0.465 176.384 176.870 -0.035 0.000 1.138 810 L CA -0.239 54.562 54.840 -0.065 0.000 0.832 810 L CB 0.295 42.313 42.059 -0.069 0.000 1.124 810 L HN 0.741 nan 8.230 nan 0.000 0.454 811 I N 2.230 122.769 120.570 -0.051 0.000 2.509 811 I HA 0.872 4.683 4.170 -0.599 0.000 0.293 811 I C -0.789 175.264 176.117 -0.106 0.000 1.020 811 I CA -0.855 60.461 61.300 0.025 0.000 1.088 811 I CB 1.962 40.082 38.000 0.200 0.000 1.267 811 I HN 0.699 nan 8.210 nan 0.000 0.430 812 R N 2.447 122.768 120.500 -0.298 0.000 2.733 812 R HA 0.527 4.508 4.340 -0.599 0.000 0.272 812 R C -1.263 174.219 176.300 -1.363 0.000 1.029 812 R CA -0.851 54.717 56.100 -0.887 0.000 0.888 812 R CB 0.403 30.215 30.300 -0.814 0.000 1.251 812 R HN 0.524 nan 8.270 nan 0.000 0.464 813 S N 0.583 115.007 115.700 -2.127 0.000 2.546 813 S HA -0.008 4.103 4.470 -0.599 0.000 0.290 813 S C 0.396 174.318 174.600 -1.129 0.000 1.290 813 S CA -0.172 57.011 58.200 -1.695 0.000 1.069 813 S CB 0.437 62.571 63.200 -1.776 0.000 0.846 813 S HN 0.642 nan 8.310 nan 0.000 0.495 814 E N 1.779 121.604 120.200 -0.625 0.000 2.274 814 E HA -0.108 3.883 4.350 -0.599 0.000 0.194 814 E C 1.988 178.435 176.600 -0.255 0.000 0.996 814 E CA 1.012 57.201 56.400 -0.351 0.000 0.840 814 E CB 0.025 29.605 29.700 -0.200 0.000 0.772 814 E HN 0.765 nan 8.360 nan 0.000 0.491 815 S N -0.074 115.462 115.700 -0.273 0.000 2.461 815 S HA -0.071 4.039 4.470 -0.599 0.000 0.228 815 S C 0.490 175.118 174.600 0.046 0.000 1.005 815 S CA -0.271 57.874 58.200 -0.091 0.000 0.942 815 S CB -0.232 62.941 63.200 -0.046 0.000 0.776 815 S HN 0.142 nan 8.310 nan 0.000 0.514 816 W N 3.115 124.315 121.300 -0.166 0.000 2.231 816 W HA 0.369 4.831 4.660 -0.330 0.000 0.341 816 W C 0.583 177.069 176.519 -0.056 0.000 1.298 816 W CA -1.223 56.032 57.345 -0.151 0.000 1.266 816 W CB -0.326 28.946 29.460 -0.313 0.000 1.172 816 W HN 0.361 nan 8.180 nan 0.000 0.568 817 Q N 0.942 120.849 119.800 0.179 0.000 2.256 817 Q HA 0.369 4.349 4.340 -0.599 0.000 0.257 817 Q C -0.554 175.552 176.000 0.175 0.000 0.936 817 Q CA -0.924 54.940 55.803 0.101 0.000 0.903 817 Q CB 2.114 30.818 28.738 -0.057 0.000 1.263 817 Q HN 0.102 nan 8.270 nan 0.000 0.440 818 V N 3.767 123.775 119.914 0.155 0.000 2.415 818 V HA -0.079 3.681 4.120 -0.599 0.000 0.267 818 V C 0.110 176.196 176.094 -0.013 0.000 1.042 818 V CA 0.364 62.690 62.300 0.044 0.000 1.000 818 V CB -0.254 31.577 31.823 0.013 0.000 1.015 818 V HN 0.778 nan 8.190 nan 0.000 0.478 819 Y N 4.869 125.049 120.300 -0.200 0.000 2.230 819 Y HA 0.244 4.428 4.550 -0.611 0.000 0.294 819 Y C 1.002 176.822 175.900 -0.133 0.000 1.120 819 Y CA 0.755 58.702 58.100 -0.255 0.000 1.129 819 Y CB 0.580 38.733 38.460 -0.512 0.000 1.040 819 Y HN 0.600 nan 8.280 nan 0.000 0.519 820 E N -0.784 119.255 120.200 -0.270 0.000 2.367 820 E HA 0.483 4.474 4.350 -0.599 0.000 0.273 820 E C -0.409 176.147 176.600 -0.074 0.000 0.903 820 E CA -0.268 56.000 56.400 -0.220 0.000 0.764 820 E CB 2.202 31.834 29.700 -0.114 0.000 1.252 820 E HN 0.420 nan 8.360 nan 0.000 0.446 821 G N 2.101 110.857 108.800 -0.072 0.000 2.660 821 G HA2 -0.201 3.400 3.960 -0.599 0.000 0.247 821 G HA3 -0.201 3.400 3.960 -0.599 0.000 0.247 821 G C -0.934 173.932 174.900 -0.057 0.000 1.328 821 G CA -0.440 44.630 45.100 -0.051 0.000 0.884 821 G HN 0.519 nan 8.290 nan 0.000 0.531 822 N N -0.293 118.384 118.700 -0.038 0.000 2.287 822 N HA 0.292 4.672 4.740 -0.599 0.000 0.289 822 N C 0.888 176.398 175.510 -0.000 0.000 1.066 822 N CA -0.153 52.885 53.050 -0.019 0.000 0.841 822 N CB 1.930 40.413 38.487 -0.007 0.000 1.599 822 N HN 0.674 nan 8.380 nan 0.000 0.476 823 E N 1.681 121.894 120.200 0.021 0.000 2.265 823 E HA -0.102 3.889 4.350 -0.599 0.000 0.196 823 E C 1.442 178.080 176.600 0.063 0.000 0.996 823 E CA 1.007 57.444 56.400 0.062 0.000 0.832 823 E CB 0.115 29.874 29.700 0.100 0.000 0.756 823 E HN 0.670 nan 8.360 nan 0.000 0.491 824 A N 1.828 124.674 122.820 0.044 0.000 2.024 824 A HA -0.214 3.746 4.320 -0.599 0.000 0.220 824 A C 1.708 179.322 177.584 0.051 0.000 1.164 824 A CA 1.237 53.300 52.037 0.044 0.000 0.643 824 A CB -0.383 18.635 19.000 0.031 0.000 0.806 824 A HN 0.144 nan 8.150 nan 0.000 0.451 825 N N 0.046 118.774 118.700 0.045 0.000 2.443 825 N HA -0.068 4.312 4.740 -0.599 0.000 0.184 825 N C 1.191 176.747 175.510 0.077 0.000 1.037 825 N CA 0.857 53.935 53.050 0.046 0.000 0.896 825 N CB -0.399 38.106 38.487 0.029 0.000 0.959 825 N HN 0.560 nan 8.380 nan 0.000 0.442 826 L N -0.324 120.969 121.223 0.115 0.000 2.599 826 L HA 0.127 4.107 4.340 -0.599 0.000 0.230 826 L C 0.869 177.851 176.870 0.186 0.000 1.141 826 L CA 0.406 55.364 54.840 0.195 0.000 0.877 826 L CB 0.076 42.308 42.059 0.289 0.000 1.009 826 L HN 0.096 nan 8.230 nan 0.000 0.447 827 L N -0.885 120.410 121.223 0.119 0.000 3.298 827 L HA 0.107 4.087 4.340 -0.599 0.000 0.296 827 L C 0.843 177.757 176.870 0.074 0.000 1.237 827 L CA -0.123 54.781 54.840 0.105 0.000 1.038 827 L CB 0.330 42.441 42.059 0.087 0.000 1.423 827 L HN 0.104 nan 8.230 nan 0.000 0.605 828 D N -0.056 120.381 120.400 0.061 0.000 2.340 828 D HA 0.044 4.324 4.640 -0.599 0.000 0.220 828 D C 1.447 177.769 176.300 0.037 0.000 1.039 828 D CA 0.653 54.679 54.000 0.043 0.000 0.866 828 D CB 0.347 41.167 40.800 0.033 0.000 0.913 828 D HN 0.184 nan 8.370 nan 0.000 0.523 829 G N 0.431 109.257 108.800 0.043 0.000 2.155 829 G HA2 -0.267 3.333 3.960 -0.599 0.000 0.257 829 G HA3 -0.267 3.333 3.960 -0.599 0.000 0.257 829 G C -0.375 174.538 174.900 0.023 0.000 0.983 829 G CA 0.289 45.410 45.100 0.036 0.000 0.676 829 G HN 0.586 nan 8.290 nan 0.000 0.528 830 D N -0.147 120.264 120.400 0.019 0.000 2.425 830 D HA 0.482 4.763 4.640 -0.599 0.000 0.240 830 D C 0.870 177.170 176.300 0.001 0.000 1.080 830 D CA -0.734 53.271 54.000 0.008 0.000 0.836 830 D CB 0.931 41.735 40.800 0.007 0.000 1.125 830 D HN -0.064 nan 8.370 nan 0.000 0.525 831 D N 2.099 122.494 120.400 -0.008 0.000 2.263 831 D HA -0.117 4.164 4.640 -0.599 0.000 0.208 831 D C 0.918 177.202 176.300 -0.027 0.000 0.971 831 D CA 0.728 54.716 54.000 -0.020 0.000 0.867 831 D CB 0.269 41.055 40.800 -0.023 0.000 0.929 831 D HN 0.377 nan 8.370 nan 0.000 0.492 832 N N -0.071 118.617 118.700 -0.022 0.000 2.398 832 N HA -0.020 4.360 4.740 -0.599 0.000 0.188 832 N C 0.045 175.539 175.510 -0.027 0.000 1.122 832 N CA 0.301 53.335 53.050 -0.028 0.000 0.866 832 N CB 0.403 38.876 38.487 -0.023 0.000 0.970 832 N HN 0.236 nan 8.380 nan 0.000 0.462 833 T N -2.288 112.256 114.554 -0.017 0.000 2.807 833 T HA 0.807 4.797 4.350 -0.599 0.000 0.279 833 T C 0.338 175.035 174.700 -0.005 0.000 0.993 833 T CA -0.838 61.255 62.100 -0.011 0.000 0.970 833 T CB 2.485 71.353 68.868 0.001 0.000 0.950 833 T HN 0.051 nan 8.240 nan 0.000 0.441 834 G N 0.896 109.690 108.800 -0.011 0.000 2.911 834 G HA2 0.782 4.382 3.960 -0.599 0.000 0.299 834 G HA3 0.782 4.382 3.960 -0.599 0.000 0.299 834 G C -0.985 173.912 174.900 -0.004 0.000 1.283 834 G CA -0.313 44.790 45.100 0.004 0.000 0.805 834 G HN 1.641 nan 8.290 nan 0.000 0.548 835 V N -4.028 115.883 119.914 -0.005 0.000 3.049 835 V HA 0.843 4.604 4.120 -0.599 0.000 0.309 835 V C -1.904 174.158 176.094 -0.053 0.000 1.148 835 V CA -1.039 61.210 62.300 -0.084 0.000 0.990 835 V CB 2.385 34.065 31.823 -0.239 0.000 1.039 835 V HN 0.832 nan 8.190 nan 0.000 0.430 836 W N 4.048 125.196 121.300 -0.254 0.000 2.411 836 W HA 0.728 5.020 4.660 -0.614 0.000 0.317 836 W C -1.806 174.610 176.519 -0.171 0.000 1.030 836 W CA -1.952 55.321 57.345 -0.119 0.000 1.239 836 W CB 1.462 30.977 29.460 0.091 0.000 1.304 836 W HN 0.735 nan 8.180 nan 0.000 0.437 837 Y N 4.302 124.750 120.300 0.247 0.000 2.330 837 Y HA 0.247 4.558 4.550 -0.397 0.000 0.336 837 Y C 0.648 176.316 175.900 -0.385 0.000 1.036 837 Y CA -0.776 57.276 58.100 -0.081 0.000 1.125 837 Y CB 1.622 39.941 38.460 -0.235 0.000 1.194 837 Y HN 0.262 nan 8.280 nan 0.000 0.469 838 K N 2.662 122.715 120.400 -0.578 0.000 2.258 838 K HA 0.277 4.238 4.320 -0.599 0.000 0.284 838 K C -0.512 175.635 176.600 -0.755 0.000 1.051 838 K CA -0.456 54.964 56.287 -1.445 0.000 0.923 838 K CB 0.593 32.145 32.500 -1.581 0.000 1.046 838 K HN 0.756 nan 8.250 nan 0.000 0.474 839 T N 2.359 116.487 114.554 -0.709 0.000 2.875 839 T HA 0.340 4.331 4.350 -0.599 0.000 0.284 839 T C 0.748 175.388 174.700 -0.101 0.000 0.995 839 T CA -0.974 60.995 62.100 -0.219 0.000 1.060 839 T CB 0.841 69.676 68.868 -0.055 0.000 0.967 839 T HN 0.453 nan 8.240 nan 0.000 0.476 840 L N 1.465 122.699 121.223 0.017 0.000 2.977 840 L HA 0.401 4.382 4.340 -0.599 0.000 0.175 840 L C 0.886 177.801 176.870 0.075 0.000 1.360 840 L CA -1.216 53.643 54.840 0.032 0.000 1.392 840 L CB -0.203 41.875 42.059 0.032 0.000 2.342 840 L HN 0.745 nan 8.230 nan 0.000 0.524 841 N N 0.745 119.484 118.700 0.065 0.000 2.727 841 N HA -0.183 4.197 4.740 -0.599 0.000 0.249 841 N C 0.593 176.151 175.510 0.079 0.000 1.048 841 N CA 0.944 54.036 53.050 0.070 0.000 0.714 841 N CB -1.344 37.192 38.487 0.081 0.000 0.959 841 N HN 0.988 nan 8.380 nan 0.000 0.544 842 G N 1.028 109.876 108.800 0.079 0.000 2.256 842 G HA2 -0.273 3.327 3.960 -0.599 0.000 0.272 842 G HA3 -0.273 3.327 3.960 -0.599 0.000 0.272 842 G C -0.041 174.932 174.900 0.121 0.000 1.076 842 G CA 0.303 45.455 45.100 0.085 0.000 0.882 842 G HN 0.553 nan 8.290 nan 0.000 0.497 843 D N -1.353 119.155 120.400 0.179 0.000 2.723 843 D HA -0.147 4.134 4.640 -0.599 0.000 0.236 843 D C 0.393 176.823 176.300 0.216 0.000 1.138 843 D CA 1.890 56.065 54.000 0.293 0.000 0.676 843 D CB -1.781 39.174 40.800 0.260 0.000 1.069 843 D HN 0.753 nan 8.370 nan 0.000 0.430 844 T N 0.070 114.728 114.554 0.173 0.000 2.879 844 T HA 0.361 4.351 4.350 -0.599 0.000 0.290 844 T C -0.099 174.714 174.700 0.188 0.000 0.993 844 T CA -0.544 61.653 62.100 0.162 0.000 0.975 844 T CB 2.198 71.141 68.868 0.125 0.000 0.981 844 T HN 0.020 nan 8.240 nan 0.000 0.439 845 S N 4.104 119.945 115.700 0.234 0.000 2.416 845 S HA 0.459 4.570 4.470 -0.599 0.000 0.287 845 S C 0.226 174.989 174.600 0.273 0.000 1.139 845 S CA -0.769 57.630 58.200 0.332 0.000 1.058 845 S CB -0.471 63.037 63.200 0.513 0.000 0.967 845 S HN 0.491 nan 8.310 nan 0.000 0.495 846 L N 3.976 125.331 121.223 0.220 0.000 2.436 846 L HA 0.438 4.418 4.340 -0.599 0.000 0.265 846 L C 1.050 177.975 176.870 0.091 0.000 1.168 846 L CA -0.812 54.108 54.840 0.133 0.000 0.815 846 L CB 0.343 42.463 42.059 0.102 0.000 1.109 846 L HN 0.707 nan 8.230 nan 0.000 0.462 847 A N 1.418 124.261 122.820 0.039 0.000 2.561 847 A HA 0.388 4.349 4.320 -0.599 0.000 0.234 847 A C 1.194 178.768 177.584 -0.017 0.000 1.055 847 A CA 0.691 52.717 52.037 -0.018 0.000 0.756 847 A CB -0.245 18.747 19.000 -0.013 0.000 0.986 847 A HN 1.122 nan 8.150 nan 0.000 0.505 848 G N 1.151 109.915 108.800 -0.060 0.000 2.234 848 G HA2 -0.197 3.404 3.960 -0.599 0.000 0.235 848 G HA3 -0.197 3.404 3.960 -0.599 0.000 0.235 848 G C 0.145 175.072 174.900 0.044 0.000 0.997 848 G CA 0.400 45.477 45.100 -0.039 0.000 0.623 848 G HN 0.892 nan 8.290 nan 0.000 0.514 849 E N -0.138 120.099 120.200 0.061 0.000 2.409 849 E HA 0.573 4.564 4.350 -0.599 0.000 0.257 849 E C 0.087 176.795 176.600 0.180 0.000 1.150 849 E CA 0.418 56.882 56.400 0.106 0.000 0.942 849 E CB 0.424 30.322 29.700 0.329 0.000 0.979 849 E HN 0.785 nan 8.360 nan 0.000 0.447 850 F N -0.623 119.328 119.950 0.002 0.000 2.713 850 F HA 0.689 4.932 4.527 -0.473 0.000 0.311 850 F C -1.515 174.236 175.800 -0.081 0.000 1.141 850 F CA -1.203 56.811 58.000 0.023 0.000 0.939 850 F CB 1.165 40.028 39.000 -0.228 0.000 1.325 850 F HN 0.369 nan 8.300 nan 0.000 0.453 851 I N 0.764 121.451 120.570 0.195 0.000 2.775 851 I HA 0.827 4.637 4.170 -0.599 0.000 0.295 851 I C -0.642 175.266 176.117 -0.350 0.000 1.287 851 I CA -0.239 60.909 61.300 -0.252 0.000 1.029 851 I CB 1.932 39.578 38.000 -0.591 0.000 1.282 851 I HN 1.259 nan 8.210 nan 0.000 0.426 852 G N 6.099 114.586 108.800 -0.521 0.000 2.435 852 G HA2 0.392 3.992 3.960 -0.599 0.000 0.228 852 G HA3 0.392 3.992 3.960 -0.599 0.000 0.228 852 G C -2.206 172.519 174.900 -0.292 0.000 1.198 852 G CA -0.736 44.079 45.100 -0.474 0.000 0.948 852 G HN 0.598 nan 8.290 nan 0.000 0.487 853 L N 0.820 122.046 121.223 0.005 0.000 2.408 853 L HA 0.503 4.483 4.340 -0.599 0.000 0.268 853 L C -1.495 175.478 176.870 0.171 0.000 0.986 853 L CA -0.897 53.984 54.840 0.069 0.000 0.820 853 L CB 2.358 44.490 42.059 0.122 0.000 1.303 853 L HN 0.564 nan 8.230 nan 0.000 0.411 854 D N 2.810 123.285 120.400 0.124 0.000 2.317 854 D HA 0.277 4.558 4.640 -0.599 0.000 0.234 854 D C 0.480 176.735 176.300 -0.075 0.000 1.112 854 D CA -0.195 53.825 54.000 0.032 0.000 0.840 854 D CB 1.536 42.426 40.800 0.149 0.000 1.078 854 D HN 0.421 nan 8.370 nan 0.000 0.486 855 L N 3.102 124.215 121.223 -0.183 0.000 2.554 855 L HA 0.213 4.193 4.340 -0.599 0.000 0.226 855 L C 1.961 178.764 176.870 -0.111 0.000 1.137 855 L CA 0.483 55.264 54.840 -0.099 0.000 0.863 855 L CB -0.187 41.827 42.059 -0.074 0.000 0.985 855 L HN 0.767 nan 8.230 nan 0.000 0.451 856 G N 0.956 109.654 108.800 -0.170 0.000 2.383 856 G HA2 -0.291 3.309 3.960 -0.599 0.000 0.229 856 G HA3 -0.291 3.309 3.960 -0.599 0.000 0.229 856 G C 0.318 175.154 174.900 -0.107 0.000 1.089 856 G CA 0.476 45.514 45.100 -0.104 0.000 0.640 856 G HN 0.483 nan 8.290 nan 0.000 0.510 857 K N 0.047 120.376 120.400 -0.119 0.000 2.555 857 K HA 0.675 4.636 4.320 -0.599 0.000 0.279 857 K C -0.856 175.687 176.600 -0.096 0.000 0.986 857 K CA -0.859 55.375 56.287 -0.089 0.000 0.880 857 K CB 1.792 34.264 32.500 -0.047 0.000 1.474 857 K HN 0.180 nan 8.250 nan 0.000 0.433 858 E N 2.205 122.364 120.200 -0.067 0.000 2.366 858 E HA 0.201 4.192 4.350 -0.599 0.000 0.266 858 E C -0.518 176.062 176.600 -0.033 0.000 1.015 858 E CA -0.473 55.897 56.400 -0.049 0.000 0.906 858 E CB 0.388 30.072 29.700 -0.028 0.000 0.979 858 E HN 0.509 nan 8.360 nan 0.000 0.443 859 I N 0.421 120.974 120.570 -0.027 0.000 2.969 859 I HA 0.490 4.300 4.170 -0.599 0.000 0.307 859 I C -1.005 175.106 176.117 -0.009 0.000 1.149 859 I CA -1.338 59.954 61.300 -0.012 0.000 1.008 859 I CB 2.047 40.045 38.000 -0.003 0.000 1.232 859 I HN 0.206 nan 8.210 nan 0.000 0.435 860 K N 4.247 124.646 120.400 -0.001 0.000 2.285 860 K HA 0.524 4.485 4.320 -0.599 0.000 0.286 860 K C -1.078 175.542 176.600 0.033 0.000 1.072 860 K CA -0.406 55.882 56.287 0.001 0.000 0.913 860 K CB 1.194 33.696 32.500 0.003 0.000 1.067 860 K HN 0.473 nan 8.250 nan 0.000 0.479 861 L N 3.286 124.543 121.223 0.058 0.000 2.292 861 L HA 0.164 4.145 4.340 -0.599 0.000 0.284 861 L C 0.801 177.809 176.870 0.230 0.000 1.065 861 L CA -0.373 54.553 54.840 0.144 0.000 0.806 861 L CB 1.098 43.293 42.059 0.226 0.000 1.175 861 L HN 0.657 nan 8.230 nan 0.000 0.431 862 D N 2.057 122.529 120.400 0.119 0.000 2.346 862 D HA 0.198 4.479 4.640 -0.599 0.000 0.206 862 D C 0.759 176.915 176.300 -0.240 0.000 1.001 862 D CA 0.477 54.503 54.000 0.044 0.000 0.871 862 D CB 1.382 42.178 40.800 -0.008 0.000 0.943 862 D HN 0.753 nan 8.370 nan 0.000 0.518 863 G N 0.661 109.253 108.800 -0.347 0.000 2.320 863 G HA2 0.416 4.017 3.960 -0.599 0.000 0.296 863 G HA3 0.416 4.017 3.960 -0.599 0.000 0.296 863 G C -1.913 172.764 174.900 -0.372 0.000 1.306 863 G CA -0.717 43.886 45.100 -0.828 0.000 0.836 863 G HN 0.078 nan 8.290 nan 0.000 0.517 864 I N -2.741 117.592 120.570 -0.395 0.000 2.969 864 I HA 0.946 4.756 4.170 -0.599 0.000 0.307 864 I C -0.610 175.347 176.117 -0.267 0.000 1.149 864 I CA -1.380 59.757 61.300 -0.272 0.000 1.008 864 I CB 2.595 40.299 38.000 -0.493 0.000 1.232 864 I HN 0.683 nan 8.210 nan 0.000 0.435 865 R N 3.665 124.086 120.500 -0.133 0.000 2.539 865 R HA 0.580 4.561 4.340 -0.599 0.000 0.295 865 R C -2.261 174.169 176.300 0.217 0.000 1.138 865 R CA -0.367 55.717 56.100 -0.026 0.000 0.936 865 R CB 0.835 31.139 30.300 0.007 0.000 1.182 865 R HN 0.581 nan 8.270 nan 0.000 0.459 866 F N 3.153 123.070 119.950 -0.056 0.000 2.495 866 F HA 0.458 4.632 4.527 -0.588 0.000 0.327 866 F C -0.051 175.602 175.800 -0.245 0.000 1.103 866 F CA -1.404 56.453 58.000 -0.239 0.000 0.949 866 F CB 2.244 41.162 39.000 -0.138 0.000 1.142 866 F HN 0.032 nan 8.300 nan 0.000 0.457 867 V N 5.340 125.142 119.914 -0.187 0.000 2.350 867 V HA 0.414 4.175 4.120 -0.599 0.000 0.285 867 V C 0.204 176.216 176.094 -0.137 0.000 1.014 867 V CA -0.677 61.552 62.300 -0.119 0.000 0.831 867 V CB 1.116 32.881 31.823 -0.095 0.000 1.000 867 V HN 0.630 nan 8.190 nan 0.000 0.433 868 I N 2.105 122.635 120.570 -0.066 0.000 2.918 868 I HA 1.012 4.823 4.170 -0.599 0.000 0.316 868 I C 0.713 176.710 176.117 -0.200 0.000 1.001 868 I CA -0.085 61.171 61.300 -0.074 0.000 1.142 868 I CB 1.393 39.330 38.000 -0.105 0.000 1.356 868 I HN 0.849 nan 8.210 nan 0.000 0.524 869 G N 2.568 111.141 108.800 -0.378 0.000 2.855 869 G HA2 -0.103 3.498 3.960 -0.599 0.000 0.352 869 G HA3 -0.103 3.498 3.960 -0.599 0.000 0.352 869 G C -0.859 173.882 174.900 -0.265 0.000 1.415 869 G CA 0.115 45.009 45.100 -0.343 0.000 0.871 869 G HN 1.362 nan 8.290 nan 0.000 0.543 870 K N -1.230 119.009 120.400 -0.269 0.000 2.617 870 K HA 0.542 4.503 4.320 -0.599 0.000 0.293 870 K C -0.448 176.018 176.600 -0.222 0.000 1.034 870 K CA -0.810 55.346 56.287 -0.219 0.000 0.884 870 K CB 0.837 33.200 32.500 -0.228 0.000 1.541 870 K HN 0.750 nan 8.250 nan 0.000 0.409 871 N N -0.243 118.353 118.700 -0.174 0.000 2.503 871 N HA 0.279 4.660 4.740 -0.599 0.000 0.267 871 N C 0.514 175.911 175.510 -0.188 0.000 1.214 871 N CA 1.839 54.798 53.050 -0.151 0.000 0.959 871 N CB 0.814 39.239 38.487 -0.104 0.000 1.142 871 N HN 0.890 nan 8.380 nan 0.000 0.455 872 G N 2.036 110.737 108.800 -0.164 0.000 2.536 872 G HA2 -0.274 3.327 3.960 -0.599 0.000 0.277 872 G HA3 -0.274 3.327 3.960 -0.599 0.000 0.277 872 G C 0.259 175.012 174.900 -0.245 0.000 1.155 872 G CA 0.020 45.027 45.100 -0.154 0.000 0.960 872 G HN 0.890 nan 8.290 nan 0.000 0.544 873 G N 0.153 108.783 108.800 -0.284 0.000 2.305 873 G HA2 0.518 4.119 3.960 -0.599 0.000 0.243 873 G HA3 0.518 4.119 3.960 -0.599 0.000 0.243 873 G C 1.599 175.778 174.900 -1.201 0.000 1.288 873 G CA 1.770 46.567 45.100 -0.504 0.000 0.901 873 G HN 2.568 nan 8.290 nan 0.000 0.516 874 G N 1.069 109.268 108.800 -1.002 0.000 2.153 874 G HA2 -0.257 3.344 3.960 -0.599 0.000 0.252 874 G HA3 -0.257 3.344 3.960 -0.599 0.000 0.252 874 G C 1.548 176.091 174.900 -0.595 0.000 0.994 874 G CA 1.134 45.656 45.100 -0.963 0.000 0.698 874 G HN 1.829 nan 8.290 nan 0.000 0.521 875 S N -1.021 114.429 115.700 -0.416 0.000 2.442 875 S HA 0.081 4.191 4.470 -0.599 0.000 0.236 875 S C 1.938 176.404 174.600 -0.224 0.000 1.007 875 S CA 1.720 59.744 58.200 -0.293 0.000 0.965 875 S CB 0.019 63.092 63.200 -0.212 0.000 0.773 875 S HN 0.611 nan 8.310 nan 0.000 0.504 876 S N 1.188 116.773 115.700 -0.191 0.000 2.540 876 S HA 0.215 4.326 4.470 -0.599 0.000 0.218 876 S C -0.448 174.068 174.600 -0.141 0.000 0.977 876 S CA -0.308 57.811 58.200 -0.134 0.000 0.918 876 S CB 0.015 63.162 63.200 -0.089 0.000 0.806 876 S HN 0.400 nan 8.310 nan 0.000 0.496 877 D N 3.215 123.495 120.400 -0.201 0.000 2.558 877 D HA 0.304 4.585 4.640 -0.599 0.000 0.221 877 D C -0.111 176.001 176.300 -0.314 0.000 1.143 877 D CA 0.322 54.219 54.000 -0.172 0.000 1.010 877 D CB 0.146 40.900 40.800 -0.077 0.000 1.068 877 D HN 0.264 nan 8.370 nan 0.000 0.511 878 K N 0.471 120.726 120.400 -0.242 0.000 2.477 878 K HA 0.325 4.286 4.320 -0.599 0.000 0.255 878 K C -0.388 176.174 176.600 -0.063 0.000 0.952 878 K CA -0.970 55.130 56.287 -0.312 0.000 0.826 878 K CB 1.996 34.366 32.500 -0.216 0.000 1.331 878 K HN 0.052 nan 8.250 nan 0.000 0.437 879 W N 1.619 122.890 121.300 -0.050 0.000 2.187 879 W HA 0.042 4.319 4.660 -0.639 0.000 0.348 879 W C 0.871 177.529 176.519 0.233 0.000 1.282 879 W CA 0.015 57.426 57.345 0.109 0.000 1.271 879 W CB -0.236 29.319 29.460 0.158 0.000 1.170 879 W HN 0.793 nan 8.180 nan 0.000 0.583 880 N N 0.577 119.568 118.700 0.484 0.000 2.439 880 N HA -0.045 4.335 4.740 -0.599 0.000 0.176 880 N C -0.144 175.592 175.510 0.377 0.000 1.029 880 N CA 0.581 53.852 53.050 0.369 0.000 0.886 880 N CB 0.195 38.814 38.487 0.220 0.000 1.057 880 N HN 0.002 nan 8.380 nan 0.000 0.437 881 K N 1.341 121.952 120.400 0.352 0.000 2.413 881 K HA 0.344 4.304 4.320 -0.599 0.000 0.257 881 K C -1.229 175.541 176.600 0.284 0.000 0.946 881 K CA -0.445 55.961 56.287 0.197 0.000 0.823 881 K CB 1.482 34.039 32.500 0.094 0.000 1.109 881 K HN 0.061 nan 8.250 nan 0.000 0.427 882 F N -0.588 119.462 119.950 0.166 0.000 2.686 882 F HA 0.610 4.784 4.527 -0.588 0.000 0.311 882 F C -1.058 174.899 175.800 0.262 0.000 1.128 882 F CA -1.331 56.730 58.000 0.101 0.000 0.946 882 F CB 1.332 40.421 39.000 0.147 0.000 1.336 882 F HN 0.311 nan 8.300 nan 0.000 0.457 883 K N 1.183 121.810 120.400 0.378 0.000 2.385 883 K HA 0.784 4.745 4.320 -0.599 0.000 0.248 883 K C -2.062 174.829 176.600 0.484 0.000 0.955 883 K CA -1.040 55.441 56.287 0.323 0.000 0.816 883 K CB 2.748 35.327 32.500 0.132 0.000 1.250 883 K HN 0.783 nan 8.250 nan 0.000 0.434 884 L N 1.967 123.492 121.223 0.504 0.000 2.275 884 L HA 0.325 4.305 4.340 -0.599 0.000 0.288 884 L C -0.863 176.222 176.870 0.358 0.000 1.046 884 L CA 0.487 55.626 54.840 0.499 0.000 0.805 884 L CB 0.639 43.026 42.059 0.546 0.000 1.193 884 L HN 0.885 nan 8.230 nan 0.000 0.426 885 E N 3.920 124.342 120.200 0.370 0.000 2.408 885 E HA 0.542 4.533 4.350 -0.599 0.000 0.275 885 E C -1.726 175.212 176.600 0.563 0.000 0.935 885 E CA -0.890 55.727 56.400 0.361 0.000 0.775 885 E CB 1.671 31.513 29.700 0.236 0.000 1.277 885 E HN 0.518 nan 8.360 nan 0.000 0.455 886 Y N -0.886 119.651 120.300 0.395 0.000 2.634 886 Y HA 0.853 5.043 4.550 -0.601 0.000 0.340 886 Y C -0.774 175.169 175.900 0.073 0.000 1.058 886 Y CA -1.058 57.242 58.100 0.334 0.000 1.081 886 Y CB 2.254 40.806 38.460 0.154 0.000 1.295 886 Y HN 0.589 nan 8.280 nan 0.000 0.487 887 S N 0.498 116.163 115.700 -0.059 0.000 2.550 887 S HA 0.474 4.585 4.470 -0.599 0.000 0.270 887 S C -0.623 173.927 174.600 -0.082 0.000 1.145 887 S CA -0.843 57.047 58.200 -0.516 0.000 0.852 887 S CB 1.281 63.484 63.200 -1.661 0.000 1.119 887 S HN 0.885 nan 8.310 nan 0.000 0.465 888 L N 1.723 122.878 121.223 -0.114 0.000 2.513 888 L HA 0.287 4.268 4.340 -0.599 0.000 0.222 888 L C 0.757 177.651 176.870 0.040 0.000 1.096 888 L CA 0.549 55.391 54.840 0.004 0.000 0.857 888 L CB -0.016 42.035 42.059 -0.013 0.000 1.026 888 L HN 0.787 nan 8.230 nan 0.000 0.469 889 D N -3.991 116.347 120.400 -0.104 0.000 2.525 889 D HA -0.003 4.278 4.640 -0.599 0.000 0.231 889 D C 0.537 176.647 176.300 -0.316 0.000 1.216 889 D CA -0.238 53.703 54.000 -0.099 0.000 0.813 889 D CB -0.185 40.540 40.800 -0.125 0.000 1.108 889 D HN -0.074 nan 8.370 nan 0.000 0.524 890 N N 0.340 118.606 118.700 -0.723 0.000 2.782 890 N HA -0.203 4.178 4.740 -0.599 0.000 0.251 890 N C 0.268 175.537 175.510 -0.402 0.000 1.101 890 N CA 1.425 53.951 53.050 -0.873 0.000 0.764 890 N CB -0.807 37.100 38.487 -0.966 0.000 1.122 890 N HN 0.614 nan 8.380 nan 0.000 0.561 891 E N -1.939 117.997 120.200 -0.441 0.000 2.713 891 E HA 0.138 4.129 4.350 -0.599 0.000 0.201 891 E C -0.094 176.383 176.600 -0.205 0.000 0.935 891 E CA 0.547 56.829 56.400 -0.196 0.000 1.273 891 E CB 0.266 29.878 29.700 -0.147 0.000 1.221 891 E HN 0.364 nan 8.360 nan 0.000 0.547 892 S N 0.197 115.661 115.700 -0.394 0.000 2.451 892 S HA 0.502 4.612 4.470 -0.599 0.000 0.301 892 S C -0.943 173.303 174.600 -0.590 0.000 1.116 892 S CA -0.816 57.206 58.200 -0.298 0.000 1.093 892 S CB 0.769 63.846 63.200 -0.206 0.000 1.017 892 S HN 0.128 nan 8.310 nan 0.000 0.482 893 W N 0.804 121.995 121.300 -0.182 0.000 2.706 893 W HA 0.606 4.915 4.660 -0.585 0.000 0.346 893 W C -0.348 176.002 176.519 -0.283 0.000 1.071 893 W CA -0.568 56.639 57.345 -0.231 0.000 1.206 893 W CB 2.190 31.540 29.460 -0.184 0.000 1.413 893 W HN 0.560 nan 8.180 nan 0.000 0.542 894 T N 1.101 115.515 114.554 -0.233 0.000 2.841 894 T HA 0.324 4.315 4.350 -0.599 0.000 0.285 894 T C -0.246 174.354 174.700 -0.166 0.000 0.991 894 T CA -0.658 61.240 62.100 -0.337 0.000 0.966 894 T CB 1.223 69.660 68.868 -0.719 0.000 0.962 894 T HN 0.408 nan 8.240 nan 0.000 0.438 895 T N 1.779 116.320 114.554 -0.020 0.000 2.910 895 T HA 0.509 4.500 4.350 -0.599 0.000 0.293 895 T C 1.113 175.872 174.700 0.099 0.000 1.015 895 T CA -0.604 61.536 62.100 0.066 0.000 1.094 895 T CB 0.257 69.157 68.868 0.053 0.000 0.968 895 T HN 0.506 nan 8.240 nan 0.000 0.521 896 I N 1.306 121.967 120.570 0.152 0.000 3.172 896 I HA 0.388 4.199 4.170 -0.599 0.000 0.278 896 I C 0.984 177.136 176.117 0.058 0.000 1.174 896 I CA 0.038 61.408 61.300 0.116 0.000 1.445 896 I CB 0.224 38.308 38.000 0.140 0.000 1.175 896 I HN 0.584 nan 8.210 nan 0.000 0.447 897 K N 0.970 121.393 120.400 0.039 0.000 2.562 897 K HA 0.362 4.322 4.320 -0.599 0.000 0.267 897 K C -1.465 174.986 176.600 -0.248 0.000 0.938 897 K CA -0.502 55.693 56.287 -0.154 0.000 0.840 897 K CB 2.162 34.508 32.500 -0.257 0.000 1.390 897 K HN -0.105 nan 8.250 nan 0.000 0.428 898 E N 1.969 121.945 120.200 -0.374 0.000 2.183 898 E HA 0.339 4.329 4.350 -0.599 0.000 0.271 898 E C -1.450 174.817 176.600 -0.555 0.000 0.919 898 E CA -0.798 55.418 56.400 -0.307 0.000 0.781 898 E CB 1.522 31.128 29.700 -0.156 0.000 1.140 898 E HN 0.338 nan 8.360 nan 0.000 0.402 899 Y N 0.612 120.716 120.300 -0.327 0.000 2.446 899 Y HA 0.306 4.497 4.550 -0.598 0.000 0.345 899 Y C -0.307 175.369 175.900 -0.372 0.000 0.984 899 Y CA -0.982 56.853 58.100 -0.442 0.000 1.058 899 Y CB 1.758 39.656 38.460 -0.937 0.000 1.220 899 Y HN 0.361 nan 8.280 nan 0.000 0.455 900 D N 2.169 122.544 120.400 -0.041 0.000 2.440 900 D HA 0.248 4.528 4.640 -0.599 0.000 0.252 900 D C -0.560 175.784 176.300 0.074 0.000 1.180 900 D CA -0.589 53.419 54.000 0.014 0.000 0.894 900 D CB 0.911 41.720 40.800 0.015 0.000 1.111 900 D HN 0.380 nan 8.370 nan 0.000 0.544 901 K N 2.252 122.738 120.400 0.143 0.000 2.576 901 K HA 0.168 4.128 4.320 -0.599 0.000 0.209 901 K C -0.007 176.685 176.600 0.154 0.000 1.049 901 K CA -0.312 56.084 56.287 0.181 0.000 1.140 901 K CB 0.254 32.937 32.500 0.305 0.000 0.871 901 K HN 0.329 nan 8.250 nan 0.000 0.479 902 T N 0.721 115.349 114.554 0.123 0.000 2.908 902 T HA 0.136 4.126 4.350 -0.599 0.000 0.301 902 T C 1.230 175.973 174.700 0.072 0.000 1.019 902 T CA 1.239 63.397 62.100 0.096 0.000 1.152 902 T CB 0.515 69.429 68.868 0.077 0.000 0.966 902 T HN 0.632 nan 8.240 nan 0.000 0.540 903 G N 1.923 110.759 108.800 0.059 0.000 2.155 903 G HA2 -0.105 3.496 3.960 -0.599 0.000 0.257 903 G HA3 -0.105 3.496 3.960 -0.599 0.000 0.257 903 G C 0.338 175.262 174.900 0.039 0.000 0.983 903 G CA 0.004 45.128 45.100 0.040 0.000 0.676 903 G HN 1.239 nan 8.290 nan 0.000 0.528 904 A N 0.333 123.185 122.820 0.053 0.000 2.466 904 A HA 0.590 4.550 4.320 -0.599 0.000 0.238 904 A C -0.789 176.807 177.584 0.021 0.000 1.074 904 A CA -0.140 51.925 52.037 0.047 0.000 0.774 904 A CB -0.047 18.995 19.000 0.071 0.000 1.015 904 A HN 0.297 nan 8.150 nan 0.000 0.498 905 P HA 0.305 nan 4.420 nan 0.000 0.267 905 P C 0.024 177.309 177.300 -0.025 0.000 1.200 905 P CA 0.378 63.474 63.100 -0.008 0.000 0.772 905 P CB 0.350 32.045 31.700 -0.008 0.000 0.855 906 A N 2.255 125.052 122.820 -0.039 0.000 2.555 906 A HA 0.461 4.422 4.320 -0.599 0.000 0.233 906 A C 1.025 178.562 177.584 -0.078 0.000 1.060 906 A CA 1.099 53.096 52.037 -0.066 0.000 0.759 906 A CB -1.127 17.831 19.000 -0.071 0.000 0.995 906 A HN 0.931 nan 8.150 nan 0.000 0.506 907 G N 1.053 109.786 108.800 -0.112 0.000 2.500 907 G HA2 -0.085 3.515 3.960 -0.599 0.000 0.209 907 G HA3 -0.085 3.515 3.960 -0.599 0.000 0.209 907 G C -0.340 174.489 174.900 -0.118 0.000 1.283 907 G CA -0.179 44.848 45.100 -0.122 0.000 0.960 907 G HN 0.927 nan 8.290 nan 0.000 0.528 908 K N 0.482 120.820 120.400 -0.104 0.000 2.485 908 K HA 0.346 4.306 4.320 -0.599 0.000 0.277 908 K C -0.818 175.745 176.600 -0.062 0.000 0.990 908 K CA 0.471 56.703 56.287 -0.092 0.000 0.994 908 K CB 0.546 33.001 32.500 -0.075 0.000 0.906 908 K HN 0.528 nan 8.250 nan 0.000 0.488 909 D N 2.042 122.410 120.400 -0.053 0.000 2.788 909 D HA 0.167 4.448 4.640 -0.599 0.000 0.247 909 D C -1.324 174.974 176.300 -0.003 0.000 1.236 909 D CA -0.562 53.430 54.000 -0.013 0.000 0.898 909 D CB 1.544 42.352 40.800 0.013 0.000 1.401 909 D HN 0.043 nan 8.370 nan 0.000 0.549 910 V N 4.987 124.905 119.914 0.006 0.000 2.408 910 V HA 0.289 4.050 4.120 -0.599 0.000 0.267 910 V C 0.280 176.389 176.094 0.026 0.000 1.047 910 V CA -0.509 61.796 62.300 0.009 0.000 0.937 910 V CB 0.951 32.776 31.823 0.002 0.000 0.999 910 V HN 0.440 nan 8.190 nan 0.000 0.472 911 I N 5.104 125.692 120.570 0.030 0.000 2.306 911 I HA 0.488 4.299 4.170 -0.599 0.000 0.288 911 I C 0.118 176.230 176.117 -0.009 0.000 1.036 911 I CA -0.074 61.235 61.300 0.016 0.000 1.221 911 I CB 0.958 38.963 38.000 0.009 0.000 1.385 911 I HN 0.735 nan 8.210 nan 0.000 0.472 912 E N 5.645 125.849 120.200 0.006 0.000 2.256 912 E HA 0.508 4.499 4.350 -0.599 0.000 0.268 912 E C -1.214 175.363 176.600 -0.038 0.000 0.877 912 E CA -0.478 55.892 56.400 -0.049 0.000 0.757 912 E CB 2.007 31.684 29.700 -0.038 0.000 1.183 912 E HN 0.397 nan 8.360 nan 0.000 0.418 913 E N 1.726 121.842 120.200 -0.139 0.000 2.340 913 E HA 0.437 4.428 4.350 -0.599 0.000 0.273 913 E C -1.367 174.942 176.600 -0.484 0.000 0.891 913 E CA -0.797 55.502 56.400 -0.169 0.000 0.757 913 E CB 2.249 31.955 29.700 0.010 0.000 1.231 913 E HN 0.343 nan 8.360 nan 0.000 0.439 914 S N 1.396 116.855 115.700 -0.400 0.000 2.500 914 S HA 0.634 4.744 4.470 -0.599 0.000 0.301 914 S C -0.744 173.672 174.600 -0.307 0.000 1.092 914 S CA -0.711 57.202 58.200 -0.480 0.000 1.030 914 S CB 0.586 63.666 63.200 -0.200 0.000 1.031 914 S HN 0.299 nan 8.310 nan 0.000 0.483 915 F N 2.582 122.523 119.950 -0.014 0.000 2.388 915 F HA 0.317 4.483 4.527 -0.602 0.000 0.358 915 F C 1.791 177.581 175.800 -0.016 0.000 1.122 915 F CA -0.961 57.028 58.000 -0.018 0.000 1.056 915 F CB 1.110 40.089 39.000 -0.036 0.000 1.155 915 F HN 0.647 nan 8.300 nan 0.000 0.461 916 E N 0.662 120.954 120.200 0.153 0.000 2.077 916 E HA -0.098 3.893 4.350 -0.599 0.000 0.193 916 E C 0.035 176.680 176.600 0.074 0.000 0.989 916 E CA 0.969 57.417 56.400 0.081 0.000 0.800 916 E CB -0.574 29.162 29.700 0.059 0.000 0.746 916 E HN 0.410 nan 8.360 nan 0.000 0.452 917 T N 3.935 118.538 114.554 0.083 0.000 2.771 917 T HA 0.402 4.392 4.350 -0.599 0.000 0.281 917 T C -2.517 172.223 174.700 0.067 0.000 0.982 917 T CA -1.588 60.544 62.100 0.053 0.000 0.978 917 T CB 1.770 70.653 68.868 0.024 0.000 0.930 917 T HN -0.026 nan 8.240 nan 0.000 0.447 918 P HA 0.222 nan 4.420 nan 0.000 0.268 918 P C -0.613 176.663 177.300 -0.040 0.000 1.208 918 P CA -0.222 62.917 63.100 0.065 0.000 0.777 918 P CB 0.465 32.189 31.700 0.040 0.000 0.875 919 I N 1.062 121.565 120.570 -0.113 0.000 2.362 919 I HA 0.142 3.953 4.170 -0.599 0.000 0.289 919 I C 0.198 176.158 176.117 -0.261 0.000 0.994 919 I CA -0.432 60.666 61.300 -0.336 0.000 1.158 919 I CB 1.283 38.830 38.000 -0.755 0.000 1.315 919 I HN 0.166 nan 8.210 nan 0.000 0.451 920 S N 5.372 120.950 115.700 -0.202 0.000 2.474 920 S HA 0.661 4.771 4.470 -0.599 0.000 0.276 920 S C -0.029 174.506 174.600 -0.109 0.000 1.227 920 S CA -0.513 57.622 58.200 -0.108 0.000 1.050 920 S CB 0.920 64.093 63.200 -0.045 0.000 0.939 920 S HN 0.718 nan 8.310 nan 0.000 0.490 921 A N 2.835 125.622 122.820 -0.055 0.000 2.549 921 A HA 0.623 4.584 4.320 -0.599 0.000 0.297 921 A C 0.298 177.882 177.584 0.001 0.000 1.061 921 A CA -0.769 51.288 52.037 0.034 0.000 0.690 921 A CB 1.395 20.415 19.000 0.033 0.000 1.287 921 A HN 0.738 nan 8.150 nan 0.000 0.402 922 K N -0.141 120.244 120.400 -0.024 0.000 2.348 922 K HA 0.282 4.243 4.320 -0.599 0.000 0.194 922 K C -0.998 175.293 176.600 -0.516 0.000 1.052 922 K CA 0.687 56.813 56.287 -0.268 0.000 1.004 922 K CB 0.225 32.524 32.500 -0.336 0.000 0.873 922 K HN 0.680 nan 8.250 nan 0.000 0.523 923 Y N -0.004 120.338 120.300 0.070 0.000 2.477 923 Y HA 0.500 4.690 4.550 -0.600 0.000 0.347 923 Y C -0.859 175.236 175.900 0.326 0.000 0.981 923 Y CA -1.101 57.099 58.100 0.167 0.000 1.033 923 Y CB 2.029 40.566 38.460 0.128 0.000 1.245 923 Y HN -0.132 nan 8.280 nan 0.000 0.455 924 I N 4.071 124.961 120.570 0.533 0.000 2.680 924 I HA 0.643 4.454 4.170 -0.599 0.000 0.291 924 I C -1.452 175.003 176.117 0.563 0.000 1.244 924 I CA -0.505 61.148 61.300 0.587 0.000 1.042 924 I CB 1.459 39.771 38.000 0.520 0.000 1.277 924 I HN 0.889 nan 8.210 nan 0.000 0.423 925 R N 6.384 127.209 120.500 0.542 0.000 2.752 925 R HA 0.632 4.612 4.340 -0.599 0.000 0.271 925 R C -2.228 174.360 176.300 0.479 0.000 1.026 925 R CA -1.071 55.268 56.100 0.398 0.000 0.901 925 R CB 1.416 31.792 30.300 0.127 0.000 1.243 925 R HN 0.529 nan 8.270 nan 0.000 0.463 926 L N 1.026 122.541 121.223 0.488 0.000 2.309 926 L HA 0.551 4.532 4.340 -0.599 0.000 0.282 926 L C -0.573 176.513 176.870 0.360 0.000 1.036 926 L CA -0.719 54.460 54.840 0.565 0.000 0.806 926 L CB 2.251 44.761 42.059 0.753 0.000 1.220 926 L HN 0.724 nan 8.230 nan 0.000 0.429 927 T N 1.374 116.022 114.554 0.158 0.000 2.879 927 T HA 0.237 4.228 4.350 -0.599 0.000 0.290 927 T C -0.210 174.254 174.700 -0.393 0.000 0.993 927 T CA -0.644 61.381 62.100 -0.125 0.000 0.975 927 T CB 1.686 70.477 68.868 -0.128 0.000 0.981 927 T HN 0.491 nan 8.240 nan 0.000 0.439 931 N N 2.933 121.671 118.700 0.063 0.000 2.225 931 N HA 0.075 4.455 4.740 -0.599 0.000 0.257 931 N C -0.426 175.158 175.510 0.123 0.000 1.252 931 N CA 0.815 53.922 53.050 0.095 0.000 0.833 931 N CB 0.306 38.840 38.487 0.078 0.000 1.068 931 N HN 0.507 nan 8.380 nan 0.000 0.468 932 I N 1.226 121.895 120.570 0.166 0.000 2.656 932 I HA 0.192 4.003 4.170 -0.599 0.000 0.292 932 I C -0.618 175.591 176.117 0.155 0.000 1.144 932 I CA -0.785 60.617 61.300 0.169 0.000 1.038 932 I CB 1.691 39.831 38.000 0.235 0.000 1.244 932 I HN 0.289 nan 8.210 nan 0.000 0.420 933 N N 7.225 125.992 118.700 0.112 0.000 3.303 933 N HA 0.290 4.671 4.740 -0.599 0.000 0.304 933 N C -1.399 174.161 175.510 0.085 0.000 1.302 933 N CA 0.138 53.245 53.050 0.095 0.000 1.213 933 N CB -0.034 38.489 38.487 0.061 0.000 1.481 933 N HN 0.480 nan 8.380 nan 0.000 0.546 934 K N 0.289 120.766 120.400 0.128 0.000 2.508 934 K HA 0.291 4.252 4.320 -0.599 0.000 0.260 934 K C -0.661 176.089 176.600 0.250 0.000 0.949 934 K CA -0.810 55.546 56.287 0.115 0.000 0.834 934 K CB 1.307 33.846 32.500 0.065 0.000 1.365 934 K HN 0.012 nan 8.250 nan 0.000 0.437 935 W N 1.548 122.825 121.300 -0.037 0.000 1.777 935 W HA 0.437 4.772 4.660 -0.543 0.000 0.376 935 W C 0.015 176.451 176.519 -0.139 0.000 1.628 935 W CA -0.453 56.853 57.345 -0.065 0.000 1.760 935 W CB -0.138 29.334 29.460 0.021 0.000 1.367 935 W HN 0.285 nan 8.180 nan 0.000 0.722 936 L N 0.698 121.964 121.223 0.071 0.000 2.482 936 L HA 0.450 4.431 4.340 -0.599 0.000 0.263 936 L C -0.201 176.499 176.870 -0.284 0.000 0.957 936 L CA -0.812 53.814 54.840 -0.356 0.000 0.836 936 L CB 2.088 43.702 42.059 -0.742 0.000 1.324 936 L HN 0.349 nan 8.230 nan 0.000 0.406 937 T N -1.386 112.779 114.554 -0.649 0.000 2.885 937 T HA 0.840 4.831 4.350 -0.599 0.000 0.285 937 T C -0.733 173.444 174.700 -0.871 0.000 1.019 937 T CA -0.630 61.144 62.100 -0.543 0.000 1.010 937 T CB 1.678 70.221 68.868 -0.542 0.000 1.022 937 T HN 0.210 nan 8.240 nan 0.000 0.466 938 F N -0.306 119.600 119.950 -0.073 0.000 2.643 938 F HA 0.638 4.787 4.527 -0.629 0.000 0.314 938 F C 0.992 176.765 175.800 -0.044 0.000 1.096 938 F CA -1.050 56.930 58.000 -0.033 0.000 0.953 938 F CB 2.496 41.613 39.000 0.196 0.000 1.345 938 F HN 0.639 nan 8.300 nan 0.000 0.468 939 S N -0.735 115.028 115.700 0.106 0.000 2.727 939 S HA 0.210 4.321 4.470 -0.599 0.000 0.249 939 S C -0.710 173.888 174.600 -0.003 0.000 1.079 939 S CA -0.029 58.182 58.200 0.019 0.000 0.912 939 S CB 1.014 64.188 63.200 -0.043 0.000 0.861 939 S HN 0.608 nan 8.310 nan 0.000 0.484 940 E N -0.361 119.744 120.200 -0.159 0.000 2.378 940 E HA 0.547 4.538 4.350 -0.599 0.000 0.283 940 E C -2.279 174.016 176.600 -0.509 0.000 0.979 940 E CA -0.416 55.898 56.400 -0.145 0.000 0.795 940 E CB 0.996 30.660 29.700 -0.060 0.000 1.221 940 E HN 0.080 nan 8.360 nan 0.000 0.428 941 F N 1.961 121.918 119.950 0.010 0.000 2.539 941 F HA 0.844 5.017 4.527 -0.590 0.000 0.328 941 F C -0.052 175.830 175.800 0.136 0.000 1.148 941 F CA -0.541 57.428 58.000 -0.051 0.000 0.940 941 F CB 2.225 40.986 39.000 -0.398 0.000 1.194 941 F HN 0.495 nan 8.300 nan 0.000 0.438 942 A N 3.841 126.935 122.820 0.456 0.000 2.498 942 A HA 0.946 4.906 4.320 -0.599 0.000 0.298 942 A C -1.029 176.772 177.584 0.361 0.000 1.075 942 A CA -0.752 51.480 52.037 0.324 0.000 0.714 942 A CB 1.550 20.662 19.000 0.188 0.000 1.299 942 A HN 0.781 nan 8.150 nan 0.000 0.407 943 I N -1.463 119.249 120.570 0.236 0.000 2.910 943 I HA 0.879 4.690 4.170 -0.599 0.000 0.310 943 I C -1.012 175.152 176.117 0.078 0.000 1.043 943 I CA -1.240 60.158 61.300 0.164 0.000 1.053 943 I CB 2.120 40.228 38.000 0.179 0.000 1.242 943 I HN 0.232 nan 8.210 nan 0.000 0.452 944 V N 2.785 122.715 119.914 0.026 0.000 2.409 944 V HA 0.665 4.426 4.120 -0.599 0.000 0.291 944 V C -0.080 176.022 176.094 0.014 0.000 1.020 944 V CA -0.048 62.252 62.300 0.000 0.000 0.848 944 V CB 1.033 32.824 31.823 -0.052 0.000 0.990 944 V HN 0.930 nan 8.190 nan 0.000 0.430 945 S N 0.000 115.713 115.700 0.022 0.000 2.498 945 S HA 0.000 4.111 4.470 -0.599 0.000 0.327 945 S CA 0.000 58.217 58.200 0.028 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