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 3o33_1_A DATA FIRST_RESID 825 DATA SEQUENCE NEDWCAVCQN GGELLCCEKC PKVFHLSCHV PTLTNFPSGE WICTFCRDLS DATA SEQUENCE KPEVEYDXXX XXXXXXXKKT EGLVKLTPID KRKCERLLLF LYCHEMSLAF DATA SEQUENCE QDPVPLTVPD YYKIIKNPMD LSTIKKRLQE DYSMYSKPED FVADFRLIFQ DATA SEQUENCE NCAEFNEPDS EVANAGIKLE NYFEELLKNL YP 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 825 N HA 0.000 nan 4.740 nan 0.000 0.220 825 N C 0.000 175.459 175.510 -0.085 0.000 1.280 825 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 825 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 826 E N 1.188 121.338 120.200 -0.083 0.000 2.398 826 E HA 0.043 4.393 4.350 0.000 0.000 0.263 826 E C -0.351 176.109 176.600 -0.233 0.000 1.046 826 E CA 0.331 56.670 56.400 -0.102 0.000 0.908 826 E CB 0.706 30.377 29.700 -0.049 0.000 0.963 826 E HN 0.274 nan 8.360 nan 0.000 0.431 827 D N 0.595 120.722 120.400 -0.455 0.000 2.354 827 D HA 0.033 4.673 4.640 0.000 0.000 0.209 827 D C -0.115 175.658 176.300 -0.877 0.000 1.015 827 D CA 0.577 54.086 54.000 -0.819 0.000 0.867 827 D CB 0.402 40.379 40.800 -1.372 0.000 0.933 827 D HN 0.409 nan 8.370 nan 0.000 0.520 828 W N 0.558 121.813 121.300 -0.074 0.000 2.781 828 W HA 0.282 4.942 4.660 0.000 0.000 0.345 828 W C 0.203 176.639 176.519 -0.139 0.000 1.085 828 W CA -1.579 55.716 57.345 -0.084 0.000 1.198 828 W CB 0.614 30.050 29.460 -0.041 0.000 1.423 828 W HN -0.289 nan 8.180 nan 0.000 0.532 829 C N 2.799 122.125 119.300 0.043 0.000 2.590 829 C HA 0.243 4.703 4.460 0.000 0.000 0.411 829 C C 1.761 176.744 174.990 -0.012 0.000 1.420 829 C CA 0.780 59.744 59.018 -0.089 0.000 1.643 829 C CB -0.610 27.079 27.740 -0.086 0.000 2.528 829 C HN 0.783 nan 8.230 nan 0.000 0.606 830 A N 4.721 127.442 122.820 -0.165 0.000 2.131 830 A HA -0.015 4.305 4.320 0.000 0.000 0.220 830 A C 1.799 179.468 177.584 0.142 0.000 1.158 830 A CA 2.195 54.202 52.037 -0.049 0.000 0.665 830 A CB -0.266 18.626 19.000 -0.180 0.000 0.795 830 A HN 0.900 nan 8.150 nan 0.000 0.460 831 V N -1.100 118.936 119.914 0.203 0.000 2.484 831 V HA -0.154 3.967 4.120 0.000 0.000 0.236 831 V C 2.622 178.845 176.094 0.214 0.000 1.062 831 V CA 1.560 64.016 62.300 0.261 0.000 1.081 831 V CB -0.451 31.538 31.823 0.278 0.000 0.751 831 V HN 0.825 nan 8.190 nan 0.000 0.484 832 C N -1.094 118.332 119.300 0.211 0.000 2.634 832 C HA 0.203 4.663 4.460 0.000 0.000 0.268 832 C C 1.285 176.363 174.990 0.147 0.000 1.322 832 C CA -0.315 58.812 59.018 0.181 0.000 1.737 832 C CB -0.291 27.569 27.740 0.200 0.000 1.976 832 C HN 0.672 nan 8.230 nan 0.000 0.547 833 Q N 0.938 120.831 119.800 0.155 0.000 2.493 833 Q HA -0.127 4.213 4.340 0.000 0.000 0.260 833 Q C -1.021 175.076 176.000 0.162 0.000 0.905 833 Q CA 1.085 56.961 55.803 0.122 0.000 1.140 833 Q CB -2.186 26.555 28.738 0.006 0.000 1.435 833 Q HN 0.829 nan 8.270 nan 0.000 0.581 834 N N -0.517 118.350 118.700 0.279 0.000 2.443 834 N HA 0.607 5.347 4.740 0.000 0.000 0.293 834 N C 0.631 176.389 175.510 0.414 0.000 1.159 834 N CA 0.482 53.738 53.050 0.345 0.000 0.904 834 N CB 1.217 39.899 38.487 0.324 0.000 1.214 834 N HN 0.199 nan 8.380 nan 0.000 0.513 835 G N -1.239 107.801 108.800 0.400 0.000 2.531 835 G HA2 0.590 4.550 3.960 0.000 0.000 0.253 835 G HA3 0.590 4.550 3.960 0.000 0.000 0.253 835 G C 0.297 175.337 174.900 0.234 0.000 1.439 835 G CA 0.212 45.450 45.100 0.229 0.000 1.056 835 G HN 0.783 nan 8.290 nan 0.000 0.555 836 G N -1.360 107.519 108.800 0.131 0.000 2.416 836 G HA2 -0.096 3.864 3.960 0.000 0.000 0.203 836 G HA3 -0.096 3.864 3.960 0.000 0.000 0.203 836 G C -0.457 174.508 174.900 0.107 0.000 1.227 836 G CA -0.179 45.015 45.100 0.158 0.000 1.041 836 G HN 0.738 nan 8.290 nan 0.000 0.546 837 E N 0.684 120.993 120.200 0.181 0.000 2.166 837 E HA 0.491 4.841 4.350 0.000 0.000 0.279 837 E C -0.094 176.686 176.600 0.299 0.000 1.095 837 E CA 0.098 56.605 56.400 0.179 0.000 0.888 837 E CB 0.703 30.554 29.700 0.252 0.000 1.041 837 E HN 0.434 nan 8.360 nan 0.000 0.414 838 L N 3.357 124.684 121.223 0.173 0.000 2.341 838 L HA 0.490 4.830 4.340 0.000 0.000 0.267 838 L C -0.408 176.560 176.870 0.162 0.000 1.009 838 L CA -1.028 53.864 54.840 0.088 0.000 0.819 838 L CB 1.393 43.397 42.059 -0.092 0.000 1.323 838 L HN 0.339 nan 8.230 nan 0.000 0.425 839 L N 1.194 122.417 121.223 0.001 0.000 2.289 839 L HA 0.422 4.762 4.340 0.000 0.000 0.285 839 L C -0.889 176.040 176.870 0.099 0.000 1.049 839 L CA -0.425 54.325 54.840 -0.150 0.000 0.804 839 L CB 1.507 43.053 42.059 -0.855 0.000 1.195 839 L HN 0.598 nan 8.230 nan 0.000 0.428 840 C N 2.506 121.931 119.300 0.209 0.000 2.281 840 C HA 0.299 4.759 4.460 0.000 0.000 0.325 840 C C 0.568 175.842 174.990 0.474 0.000 1.282 840 C CA -1.146 58.040 59.018 0.280 0.000 1.640 840 C CB 0.718 28.542 27.740 0.140 0.000 2.288 840 C HN 0.898 nan 8.230 nan 0.000 0.507 841 C N 4.071 123.645 119.300 0.457 0.000 2.637 841 C HA 0.241 4.701 4.460 0.000 0.000 0.418 841 C C 1.659 176.747 174.990 0.163 0.000 1.319 841 C CA 0.098 59.288 59.018 0.287 0.000 1.949 841 C CB -0.366 27.505 27.740 0.219 0.000 2.639 841 C HN 1.047 nan 8.230 nan 0.000 0.594 842 E N 2.589 122.849 120.200 0.100 0.000 2.474 842 E HA 0.047 4.397 4.350 0.000 0.000 0.194 842 E C 1.421 178.044 176.600 0.040 0.000 1.041 842 E CA 0.748 57.191 56.400 0.072 0.000 0.874 842 E CB -0.007 29.733 29.700 0.067 0.000 0.914 842 E HN 0.600 nan 8.360 nan 0.000 0.498 843 K N 0.006 120.422 120.400 0.027 0.000 2.335 843 K HA 0.236 4.556 4.320 0.000 0.000 0.195 843 K C -0.046 176.575 176.600 0.035 0.000 1.058 843 K CA 0.608 56.907 56.287 0.021 0.000 0.988 843 K CB 0.423 32.925 32.500 0.003 0.000 0.880 843 K HN 0.440 nan 8.250 nan 0.000 0.513 844 C N -1.814 117.520 119.300 0.056 0.000 3.108 844 C HA 0.651 5.112 4.460 0.000 0.000 0.321 844 C C -1.792 173.234 174.990 0.060 0.000 1.357 844 C CA -1.734 57.319 59.018 0.058 0.000 1.562 844 C CB 1.490 29.279 27.740 0.081 0.000 2.003 844 C HN 0.157 nan 8.230 nan 0.000 0.460 845 P HA 0.057 nan 4.420 nan 0.000 0.235 845 P C 0.026 177.322 177.300 -0.006 0.000 1.177 845 P CA 0.732 63.841 63.100 0.015 0.000 0.785 845 P CB 0.093 31.794 31.700 0.001 0.000 0.885 846 K N 0.866 121.263 120.400 -0.006 0.000 2.469 846 K HA 0.239 4.559 4.320 0.000 0.000 0.274 846 K C 0.519 176.991 176.600 -0.213 0.000 0.983 846 K CA 0.023 56.222 56.287 -0.146 0.000 0.974 846 K CB 0.561 32.986 32.500 -0.125 0.000 0.913 846 K HN -0.035 nan 8.250 nan 0.000 0.493 847 V N -0.730 118.897 119.914 -0.480 0.000 3.001 847 V HA 0.757 4.877 4.120 0.000 0.000 0.314 847 V C -1.008 174.682 176.094 -0.674 0.000 1.099 847 V CA -1.069 61.038 62.300 -0.322 0.000 0.989 847 V CB 1.174 32.892 31.823 -0.177 0.000 1.040 847 V HN 0.631 nan 8.190 nan 0.000 0.434 848 F N -0.595 119.358 119.950 0.005 0.000 2.631 848 F HA 0.627 5.154 4.527 0.000 0.000 0.308 848 F C 0.055 175.755 175.800 -0.166 0.000 1.097 848 F CA -0.686 57.291 58.000 -0.039 0.000 0.952 848 F CB 1.720 40.777 39.000 0.095 0.000 1.307 848 F HN 0.664 nan 8.300 nan 0.000 0.450 849 H N 1.273 120.433 119.070 0.151 0.000 2.607 849 H HA 0.291 4.847 4.556 0.000 0.000 0.367 849 H C 1.054 176.319 175.328 -0.104 0.000 1.181 849 H CA -0.399 55.661 56.048 0.020 0.000 1.402 849 H CB 1.071 30.854 29.762 0.035 0.000 1.474 849 H HN 0.583 nan 8.280 nan 0.000 0.596 850 L N 0.557 121.711 121.223 -0.116 0.000 2.079 850 L HA -0.194 4.146 4.340 0.000 0.000 0.210 850 L C 1.994 178.764 176.870 -0.167 0.000 1.081 850 L CA 1.821 56.477 54.840 -0.307 0.000 0.752 850 L CB -0.406 41.398 42.059 -0.425 0.000 0.896 850 L HN 0.639 nan 8.230 nan 0.000 0.433 851 S N -3.037 112.614 115.700 -0.083 0.000 2.556 851 S HA 0.001 4.471 4.470 0.000 0.000 0.216 851 S C 1.684 176.232 174.600 -0.086 0.000 0.970 851 S CA -0.271 57.877 58.200 -0.086 0.000 0.912 851 S CB -0.191 62.962 63.200 -0.078 0.000 0.790 851 S HN 0.336 nan 8.310 nan 0.000 0.504 852 C N 0.943 120.241 119.300 -0.004 0.000 2.507 852 C HA 0.299 4.759 4.460 0.000 0.000 0.280 852 C C 1.407 176.339 174.990 -0.097 0.000 1.345 852 C CA -0.045 58.961 59.018 -0.019 0.000 1.736 852 C CB -1.325 26.532 27.740 0.195 0.000 2.060 852 C HN 0.804 nan 8.230 nan 0.000 0.498 853 H N -0.088 118.890 119.070 -0.154 0.000 2.757 853 H HA 0.349 4.905 4.556 0.000 0.000 0.370 853 H C -0.279 174.843 175.328 -0.344 0.000 1.172 853 H CA 1.034 56.866 56.048 -0.361 0.000 1.426 853 H CB 0.726 30.221 29.762 -0.445 0.000 1.438 853 H HN 0.119 nan 8.280 nan 0.000 0.612 854 V N 6.111 125.459 119.914 -0.942 0.000 2.577 854 V HA 0.488 4.608 4.120 0.000 0.000 0.303 854 V C -2.774 172.969 176.094 -0.585 0.000 1.042 854 V CA -2.103 59.873 62.300 -0.541 0.000 0.872 854 V CB 2.001 33.632 31.823 -0.321 0.000 0.998 854 V HN 0.829 nan 8.190 nan 0.000 0.423 855 P HA 0.194 nan 4.420 nan 0.000 0.274 855 P C -0.048 177.192 177.300 -0.101 0.000 1.246 855 P CA 0.157 63.193 63.100 -0.106 0.000 0.795 855 P CB 0.584 32.293 31.700 0.016 0.000 1.006 856 T N 1.781 116.279 114.554 -0.094 0.000 2.901 856 T HA 0.221 4.571 4.350 0.000 0.000 0.301 856 T C 0.335 174.966 174.700 -0.114 0.000 1.012 856 T CA 0.302 62.339 62.100 -0.106 0.000 1.135 856 T CB -0.289 68.523 68.868 -0.093 0.000 0.936 856 T HN 0.152 nan 8.240 nan 0.000 0.539 857 L N 3.317 124.426 121.223 -0.190 0.000 2.325 857 L HA 0.350 4.690 4.340 0.000 0.000 0.279 857 L C 1.883 178.631 176.870 -0.204 0.000 1.054 857 L CA -0.005 54.703 54.840 -0.221 0.000 0.804 857 L CB 1.450 43.273 42.059 -0.393 0.000 1.200 857 L HN 0.861 nan 8.230 nan 0.000 0.436 858 T N -1.722 112.749 114.554 -0.139 0.000 3.035 858 T HA 0.208 4.558 4.350 0.000 0.000 0.259 858 T C 0.628 175.253 174.700 -0.125 0.000 1.078 858 T CA 0.364 62.399 62.100 -0.108 0.000 1.132 858 T CB -0.147 68.689 68.868 -0.052 0.000 0.900 858 T HN 0.491 nan 8.240 nan 0.000 0.480 859 N N -0.595 118.012 118.700 -0.154 0.000 2.525 859 N HA 0.567 5.307 4.740 0.000 0.000 0.270 859 N C -1.825 173.559 175.510 -0.211 0.000 1.321 859 N CA -0.816 52.169 53.050 -0.109 0.000 0.797 859 N CB 1.198 39.686 38.487 0.001 0.000 1.529 859 N HN 0.052 nan 8.380 nan 0.000 0.491 860 F N 1.044 120.921 119.950 -0.122 0.000 2.443 860 F HA 0.367 4.894 4.527 0.000 0.000 0.353 860 F C -1.381 174.350 175.800 -0.114 0.000 1.101 860 F CA -1.005 56.895 58.000 -0.165 0.000 1.226 860 F CB -0.007 38.914 39.000 -0.132 0.000 1.140 860 F HN 0.301 nan 8.300 nan 0.000 0.557 861 P HA 0.150 nan 4.420 nan 0.000 0.274 861 P C 0.235 177.588 177.300 0.087 0.000 1.256 861 P CA -0.273 62.863 63.100 0.060 0.000 0.795 861 P CB 0.988 32.742 31.700 0.089 0.000 1.038 862 S N -1.228 114.519 115.700 0.079 0.000 2.497 862 S HA 0.239 4.709 4.470 0.000 0.000 0.221 862 S C 0.941 175.583 174.600 0.070 0.000 1.037 862 S CA 0.421 58.659 58.200 0.063 0.000 0.920 862 S CB -0.571 62.657 63.200 0.046 0.000 0.800 862 S HN 0.595 nan 8.310 nan 0.000 0.505 863 G N 0.539 109.392 108.800 0.088 0.000 2.537 863 G HA2 0.439 4.399 3.960 0.000 0.000 0.297 863 G HA3 0.439 4.399 3.960 0.000 0.000 0.297 863 G C -0.722 174.256 174.900 0.130 0.000 1.310 863 G CA -0.467 44.687 45.100 0.090 0.000 1.027 863 G HN 0.276 nan 8.290 nan 0.000 0.505 864 E N -0.942 119.329 120.200 0.119 0.000 2.413 864 E HA 0.058 4.408 4.350 0.000 0.000 0.263 864 E C -1.199 175.541 176.600 0.234 0.000 1.015 864 E CA 0.163 56.655 56.400 0.154 0.000 0.916 864 E CB 1.427 31.187 29.700 0.100 0.000 0.947 864 E HN 0.407 nan 8.360 nan 0.000 0.440 865 W N 4.159 125.490 121.300 0.052 0.000 2.689 865 W HA 0.397 5.057 4.660 -0.000 0.000 0.340 865 W C -1.169 175.395 176.519 0.075 0.000 1.060 865 W CA -0.643 56.741 57.345 0.065 0.000 1.218 865 W CB 0.798 30.290 29.460 0.052 0.000 1.410 865 W HN 0.251 nan 8.180 nan 0.000 0.528 866 I N 6.182 126.334 120.570 -0.697 0.000 2.474 866 I HA 0.230 4.400 4.170 0.000 0.000 0.294 866 I C 0.545 175.882 176.117 -1.301 0.000 1.005 866 I CA -0.912 59.979 61.300 -0.682 0.000 1.113 866 I CB 0.605 38.402 38.000 -0.337 0.000 1.289 866 I HN 0.664 nan 8.210 nan 0.000 0.436 867 C N 3.159 121.899 119.300 -0.933 0.000 2.403 867 C HA 0.397 4.857 4.460 0.000 0.000 0.361 867 C C 1.890 176.754 174.990 -0.210 0.000 1.274 867 C CA -0.214 58.337 59.018 -0.778 0.000 2.433 867 C CB 0.779 28.385 27.740 -0.224 0.000 2.323 867 C HN 0.901 nan 8.230 nan 0.000 0.614 868 T N 0.925 115.449 114.554 -0.049 0.000 2.929 868 T HA -0.055 4.295 4.350 0.000 0.000 0.271 868 T C 1.071 175.655 174.700 -0.193 0.000 1.085 868 T CA 1.956 63.968 62.100 -0.147 0.000 1.125 868 T CB -0.418 68.202 68.868 -0.412 0.000 0.874 868 T HN 0.695 nan 8.240 nan 0.000 0.494 869 F N 0.429 120.332 119.950 -0.078 0.000 2.234 869 F HA 0.061 4.588 4.527 -0.000 0.000 0.296 869 F C 2.543 178.325 175.800 -0.030 0.000 1.089 869 F CA -0.080 57.869 58.000 -0.086 0.000 1.343 869 F CB -0.708 38.224 39.000 -0.114 0.000 1.040 869 F HN 0.210 nan 8.300 nan 0.000 0.498 870 C N -1.002 118.384 119.300 0.143 0.000 2.551 870 C HA 0.122 4.582 4.460 0.000 0.000 0.277 870 C C 1.502 176.488 174.990 -0.006 0.000 1.349 870 C CA -0.514 58.538 59.018 0.057 0.000 1.750 870 C CB -0.862 26.892 27.740 0.023 0.000 2.058 870 C HN 0.132 nan 8.230 nan 0.000 0.518 871 R N 2.562 123.036 120.500 -0.045 0.000 2.590 871 R HA 0.028 4.368 4.340 0.000 0.000 0.274 871 R C -0.347 175.927 176.300 -0.043 0.000 1.061 871 R CA 0.386 56.441 56.100 -0.076 0.000 1.081 871 R CB 0.143 30.376 30.300 -0.112 0.000 0.984 871 R HN 0.338 nan 8.270 nan 0.000 0.448 872 D N 3.829 124.197 120.400 -0.052 0.000 2.424 872 D HA -0.033 4.607 4.640 0.000 0.000 0.244 872 D C 1.228 177.505 176.300 -0.039 0.000 1.134 872 D CA 0.097 54.075 54.000 -0.036 0.000 0.881 872 D CB 0.979 41.755 40.800 -0.038 0.000 1.191 872 D HN 0.531 nan 8.370 nan 0.000 0.445 873 L N 2.563 123.771 121.223 -0.025 0.000 2.072 873 L HA -0.125 4.215 4.340 0.000 0.000 0.205 873 L C 2.598 179.453 176.870 -0.026 0.000 1.079 873 L CA 0.411 55.236 54.840 -0.025 0.000 0.752 873 L CB -0.443 41.600 42.059 -0.027 0.000 0.906 873 L HN 0.357 nan 8.230 nan 0.000 0.436 874 S N -0.145 115.540 115.700 -0.025 0.000 2.344 874 S HA -0.071 4.399 4.470 0.000 0.000 0.217 874 S C 0.678 175.264 174.600 -0.024 0.000 1.033 874 S CA 1.213 59.401 58.200 -0.021 0.000 1.017 874 S CB 0.055 63.244 63.200 -0.019 0.000 0.941 874 S HN 0.273 nan 8.310 nan 0.000 0.430 875 K N 1.429 121.809 120.400 -0.032 0.000 2.664 875 K HA 0.413 4.733 4.320 0.000 0.000 0.234 875 K C -3.366 173.200 176.600 -0.057 0.000 0.980 875 K CA -2.007 54.257 56.287 -0.039 0.000 0.996 875 K CB 1.200 33.682 32.500 -0.031 0.000 1.190 875 K HN 0.043 nan 8.250 nan 0.000 0.479 876 P HA 0.013 nan 4.420 nan 0.000 0.262 876 P C 0.086 177.318 177.300 -0.115 0.000 1.182 876 P CA 0.179 63.206 63.100 -0.121 0.000 0.761 876 P CB 0.637 32.231 31.700 -0.178 0.000 0.795 877 E N 0.754 120.886 120.200 -0.114 0.000 2.347 877 E HA 0.012 4.363 4.350 0.000 0.000 0.196 877 E C 0.261 176.802 176.600 -0.099 0.000 1.008 877 E CA 0.719 57.066 56.400 -0.088 0.000 0.852 877 E CB 0.065 29.722 29.700 -0.073 0.000 0.783 877 E HN 0.179 nan 8.360 nan 0.000 0.505 878 V N 0.460 120.277 119.914 -0.162 0.000 3.007 878 V HA 0.281 4.401 4.120 0.000 0.000 0.311 878 V C -0.414 175.510 176.094 -0.282 0.000 1.120 878 V CA -1.112 61.091 62.300 -0.161 0.000 0.980 878 V CB 2.519 34.273 31.823 -0.116 0.000 1.033 878 V HN -0.113 nan 8.190 nan 0.000 0.429 879 E N 0.914 121.007 120.200 -0.179 0.000 2.179 879 E HA 0.395 4.745 4.350 0.000 0.000 0.275 879 E C -0.757 175.800 176.600 -0.071 0.000 0.945 879 E CA -0.358 55.931 56.400 -0.185 0.000 0.792 879 E CB 2.101 31.762 29.700 -0.065 0.000 1.125 879 E HN 0.672 nan 8.360 nan 0.000 0.397 880 Y N 1.084 121.426 120.300 0.069 0.000 2.353 880 Y HA 0.012 4.562 4.550 -0.000 0.000 0.294 880 Y C 0.958 176.882 175.900 0.039 0.000 1.135 880 Y CA 0.541 58.692 58.100 0.086 0.000 1.176 880 Y CB 0.369 38.894 38.460 0.109 0.000 1.124 880 Y HN 0.621 nan 8.280 nan 0.000 0.537 893 K N 2.421 122.838 120.400 0.027 0.000 2.402 893 K HA 0.136 4.456 4.320 0.000 0.000 0.285 893 K C -0.433 176.193 176.600 0.043 0.000 1.054 893 K CA 0.541 56.847 56.287 0.031 0.000 1.001 893 K CB 0.825 33.341 32.500 0.026 0.000 0.946 893 K HN 0.144 nan 8.250 nan 0.000 0.473 894 T N 4.237 118.825 114.554 0.057 0.000 2.779 894 T HA 0.087 4.437 4.350 0.000 0.000 0.296 894 T C 0.028 174.767 174.700 0.065 0.000 0.938 894 T CA -0.422 61.727 62.100 0.081 0.000 1.119 894 T CB 0.240 69.187 68.868 0.130 0.000 0.891 894 T HN 0.434 nan 8.240 nan 0.000 0.526 895 E N 1.361 121.593 120.200 0.053 0.000 2.280 895 E HA 0.483 4.833 4.350 0.000 0.000 0.264 895 E C 1.102 177.724 176.600 0.037 0.000 1.064 895 E CA -0.874 55.549 56.400 0.038 0.000 0.900 895 E CB 0.657 30.373 29.700 0.027 0.000 1.123 895 E HN 0.810 nan 8.360 nan 0.000 0.418 896 G N 1.084 109.902 108.800 0.029 0.000 2.341 896 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 896 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 896 G C -0.524 174.396 174.900 0.033 0.000 1.021 896 G CA 0.610 45.725 45.100 0.025 0.000 0.905 896 G HN 0.217 nan 8.290 nan 0.000 0.508 897 L N -0.236 121.016 121.223 0.049 0.000 2.476 897 L HA 0.661 5.001 4.340 0.000 0.000 0.269 897 L C -0.366 176.545 176.870 0.068 0.000 0.965 897 L CA -0.967 53.914 54.840 0.067 0.000 0.845 897 L CB 2.383 44.507 42.059 0.108 0.000 1.259 897 L HN 0.059 nan 8.230 nan 0.000 0.403 898 V N 5.315 125.268 119.914 0.065 0.000 2.383 898 V HA 0.553 4.673 4.120 0.000 0.000 0.275 898 V C 0.036 176.179 176.094 0.082 0.000 1.036 898 V CA -0.633 61.706 62.300 0.064 0.000 0.889 898 V CB 1.137 32.991 31.823 0.053 0.000 0.985 898 V HN 0.671 nan 8.190 nan 0.000 0.459 899 K N 4.139 124.589 120.400 0.084 0.000 2.340 899 K HA 0.641 4.961 4.320 0.000 0.000 0.244 899 K C -0.794 175.872 176.600 0.109 0.000 0.973 899 K CA -1.000 55.347 56.287 0.100 0.000 0.828 899 K CB 2.608 35.157 32.500 0.082 0.000 1.226 899 K HN 0.405 nan 8.250 nan 0.000 0.437 900 L N 1.877 123.188 121.223 0.147 0.000 2.485 900 L HA 0.004 4.344 4.340 0.000 0.000 0.275 900 L C 1.215 178.163 176.870 0.130 0.000 1.207 900 L CA 0.092 55.032 54.840 0.168 0.000 0.855 900 L CB 0.051 42.259 42.059 0.249 0.000 1.114 900 L HN 0.795 nan 8.230 nan 0.000 0.485 901 T N -0.343 114.286 114.554 0.123 0.000 2.802 901 T HA 0.128 4.478 4.350 0.000 0.000 0.305 901 T C -1.796 172.963 174.700 0.097 0.000 1.053 901 T CA -1.410 60.746 62.100 0.094 0.000 1.058 901 T CB 0.936 69.856 68.868 0.087 0.000 0.988 901 T HN 0.386 nan 8.240 nan 0.000 0.539 902 P HA 0.035 nan 4.420 nan 0.000 0.218 902 P C 1.600 178.935 177.300 0.058 0.000 1.149 902 P CA 0.763 63.895 63.100 0.055 0.000 0.817 902 P CB -0.065 31.652 31.700 0.028 0.000 0.785 903 I N -0.299 120.306 120.570 0.058 0.000 2.226 903 I HA -0.230 3.941 4.170 0.000 0.000 0.245 903 I C 1.706 177.875 176.117 0.088 0.000 1.100 903 I CA 1.540 62.870 61.300 0.049 0.000 1.374 903 I CB -0.522 37.500 38.000 0.036 0.000 1.057 903 I HN -0.037 nan 8.210 nan 0.000 0.413 904 D N 0.519 121.017 120.400 0.162 0.000 2.224 904 D HA -0.177 4.463 4.640 0.000 0.000 0.205 904 D C 2.034 178.499 176.300 0.275 0.000 0.965 904 D CA 0.929 55.110 54.000 0.302 0.000 0.852 904 D CB -0.070 40.958 40.800 0.380 0.000 0.947 904 D HN 0.332 nan 8.370 nan 0.000 0.494 905 K N 1.165 121.673 120.400 0.181 0.000 2.057 905 K HA -0.064 4.256 4.320 0.000 0.000 0.206 905 K C 2.088 178.716 176.600 0.047 0.000 1.050 905 K CA 0.704 57.062 56.287 0.119 0.000 0.935 905 K CB 0.210 32.776 32.500 0.110 0.000 0.715 905 K HN -0.067 nan 8.250 nan 0.000 0.439 906 R N 0.473 121.003 120.500 0.049 0.000 2.115 906 R HA -0.071 4.269 4.340 0.000 0.000 0.230 906 R C 2.205 178.508 176.300 0.006 0.000 1.111 906 R CA 1.300 57.413 56.100 0.022 0.000 0.976 906 R CB -0.014 30.294 30.300 0.014 0.000 0.870 906 R HN 0.184 nan 8.270 nan 0.000 0.445 907 K N -0.162 120.252 120.400 0.023 0.000 2.103 907 K HA -0.110 4.210 4.320 0.000 0.000 0.204 907 K C 2.220 178.808 176.600 -0.020 0.000 1.052 907 K CA 1.064 57.360 56.287 0.014 0.000 0.945 907 K CB -0.215 32.299 32.500 0.024 0.000 0.722 907 K HN 0.172 nan 8.250 nan 0.000 0.443 908 C N 1.776 120.974 119.300 -0.170 0.000 2.450 908 C HA -0.035 4.425 4.460 0.000 0.000 0.279 908 C C 2.169 177.088 174.990 -0.119 0.000 1.335 908 C CA 0.799 59.553 59.018 -0.440 0.000 1.749 908 C CB -0.565 26.562 27.740 -1.022 0.000 1.963 908 C HN 0.421 nan 8.230 nan 0.000 0.501 909 E N -0.050 120.106 120.200 -0.074 0.000 2.106 909 E HA -0.217 4.133 4.350 0.000 0.000 0.192 909 E C 2.390 178.948 176.600 -0.069 0.000 0.984 909 E CA 0.957 57.325 56.400 -0.054 0.000 0.806 909 E CB -0.246 29.419 29.700 -0.057 0.000 0.750 909 E HN 0.607 nan 8.360 nan 0.000 0.458 910 R N 0.802 121.285 120.500 -0.029 0.000 2.073 910 R HA -0.073 4.267 4.340 0.000 0.000 0.229 910 R C 2.368 178.831 176.300 0.272 0.000 1.120 910 R CA 0.707 56.824 56.100 0.028 0.000 0.967 910 R CB -0.099 30.287 30.300 0.144 0.000 0.862 910 R HN 0.130 nan 8.270 nan 0.000 0.436 911 L N 0.650 122.000 121.223 0.212 0.000 2.042 911 L HA -0.231 4.110 4.340 0.000 0.000 0.210 911 L C 2.407 179.478 176.870 0.335 0.000 1.076 911 L CA 1.279 56.246 54.840 0.211 0.000 0.749 911 L CB -0.384 41.648 42.059 -0.045 0.000 0.893 911 L HN 0.285 nan 8.230 nan 0.000 0.432 912 L N -1.011 120.418 121.223 0.343 0.000 2.017 912 L HA -0.256 4.084 4.340 0.000 0.000 0.208 912 L C 2.544 179.687 176.870 0.454 0.000 1.073 912 L CA 0.897 56.000 54.840 0.438 0.000 0.745 912 L CB -0.445 41.826 42.059 0.353 0.000 0.894 912 L HN 0.245 nan 8.230 nan 0.000 0.432 913 L N -0.810 120.549 121.223 0.226 0.000 2.046 913 L HA -0.201 4.139 4.340 0.000 0.000 0.208 913 L C 2.287 179.411 176.870 0.424 0.000 1.077 913 L CA 1.736 56.634 54.840 0.098 0.000 0.747 913 L CB -0.577 41.128 42.059 -0.590 0.000 0.896 913 L HN 0.007 nan 8.230 nan 0.000 0.432 914 F N -0.824 119.434 119.950 0.513 0.000 2.095 914 F HA -0.281 4.246 4.527 0.000 0.000 0.298 914 F C 2.274 178.455 175.800 0.634 0.000 1.104 914 F CA 1.678 60.088 58.000 0.683 0.000 1.232 914 F CB -0.346 38.950 39.000 0.494 0.000 0.987 914 F HN 0.014 nan 8.300 nan 0.000 0.475 915 L N -1.777 119.875 121.223 0.716 0.000 2.056 915 L HA -0.262 4.078 4.340 0.000 0.000 0.207 915 L C 2.296 179.427 176.870 0.435 0.000 1.078 915 L CA 1.432 56.605 54.840 0.555 0.000 0.749 915 L CB -0.996 41.314 42.059 0.420 0.000 0.901 915 L HN 0.154 nan 8.230 nan 0.000 0.433 916 Y N -0.517 120.007 120.300 0.373 0.000 2.207 916 Y HA -0.311 4.239 4.550 0.000 0.000 0.287 916 Y C 2.704 178.785 175.900 0.302 0.000 1.156 916 Y CA 1.466 59.740 58.100 0.290 0.000 1.182 916 Y CB -0.367 38.226 38.460 0.221 0.000 0.979 916 Y HN 0.253 nan 8.280 nan 0.000 0.521 917 C N -1.434 118.180 119.300 0.523 0.000 2.522 917 C HA -0.031 4.429 4.460 0.000 0.000 0.271 917 C C 0.915 176.082 174.990 0.294 0.000 1.425 917 C CA -0.035 59.224 59.018 0.402 0.000 1.751 917 C CB -2.068 25.933 27.740 0.434 0.000 1.775 917 C HN 0.326 nan 8.230 nan 0.000 0.557 918 H N 1.072 120.280 119.070 0.230 0.000 2.548 918 H HA 0.160 4.716 4.556 0.000 0.000 0.331 918 H C 1.461 176.836 175.328 0.080 0.000 1.093 918 H CA 0.095 56.184 56.048 0.068 0.000 1.367 918 H CB 0.759 30.492 29.762 -0.048 0.000 1.455 918 H HN 0.473 nan 8.280 nan 0.000 0.519 919 E N 3.831 124.020 120.200 -0.018 0.000 2.265 919 E HA -0.171 4.179 4.350 0.000 0.000 0.196 919 E C 0.826 177.558 176.600 0.221 0.000 0.996 919 E CA 0.860 57.312 56.400 0.086 0.000 0.832 919 E CB 0.028 29.714 29.700 -0.024 0.000 0.756 919 E HN 0.576 nan 8.360 nan 0.000 0.491 920 M N 1.498 121.382 119.600 0.473 0.000 2.618 920 M HA 0.053 4.533 4.480 0.000 0.000 0.240 920 M C 1.753 178.273 176.300 0.368 0.000 1.123 920 M CA 0.777 56.286 55.300 0.348 0.000 1.060 920 M CB -0.226 32.551 32.600 0.295 0.000 1.535 920 M HN 0.262 nan 8.290 nan 0.000 0.507 921 S N -0.962 114.940 115.700 0.336 0.000 2.548 921 S HA 0.111 4.581 4.470 0.000 0.000 0.215 921 S C 1.749 176.441 174.600 0.154 0.000 0.976 921 S CA -0.138 58.275 58.200 0.355 0.000 0.908 921 S CB -0.380 62.978 63.200 0.263 0.000 0.781 921 S HN 0.452 nan 8.310 nan 0.000 0.519 922 L N 1.220 122.481 121.223 0.064 0.000 2.051 922 L HA -0.169 4.171 4.340 0.000 0.000 0.214 922 L C 2.964 179.720 176.870 -0.191 0.000 1.076 922 L CA 1.686 56.508 54.840 -0.030 0.000 0.758 922 L CB -0.737 41.310 42.059 -0.019 0.000 0.890 922 L HN 0.548 nan 8.230 nan 0.000 0.433 923 A N -1.420 121.112 122.820 -0.480 0.000 2.235 923 A HA 0.012 4.332 4.320 0.000 0.000 0.208 923 A C 1.211 178.278 177.584 -0.861 0.000 1.172 923 A CA 0.600 52.194 52.037 -0.739 0.000 0.786 923 A CB -0.370 18.056 19.000 -0.957 0.000 0.804 923 A HN 0.431 nan 8.150 nan 0.000 0.479 924 F N -1.199 118.735 119.950 -0.027 0.000 2.729 924 F HA 0.226 4.753 4.527 0.000 0.000 0.315 924 F C 1.854 177.589 175.800 -0.109 0.000 1.102 924 F CA -0.369 57.590 58.000 -0.068 0.000 1.204 924 F CB -0.101 38.868 39.000 -0.053 0.000 1.052 924 F HN 0.156 nan 8.300 nan 0.000 0.551 925 Q N 0.138 119.938 119.800 0.001 0.000 2.137 925 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 925 Q C -0.054 175.969 176.000 0.038 0.000 0.960 925 Q CA 0.929 56.712 55.803 -0.034 0.000 0.847 925 Q CB 0.287 29.067 28.738 0.070 0.000 0.915 925 Q HN 0.246 nan 8.270 nan 0.000 0.448 926 D N 0.010 120.424 120.400 0.023 0.000 2.419 926 D HA 0.330 4.971 4.640 0.000 0.000 0.234 926 D C -2.559 173.737 176.300 -0.006 0.000 1.014 926 D CA -1.807 52.209 54.000 0.026 0.000 0.919 926 D CB 1.383 42.200 40.800 0.027 0.000 1.366 926 D HN -0.224 nan 8.370 nan 0.000 0.490 927 P HA -0.039 nan 4.420 nan 0.000 0.266 927 P C -0.203 177.078 177.300 -0.031 0.000 1.193 927 P CA -0.116 62.999 63.100 0.025 0.000 0.770 927 P CB 0.502 32.239 31.700 0.062 0.000 0.836 928 V N 5.715 125.557 119.914 -0.120 0.000 2.599 928 V HA 0.028 4.148 4.120 0.000 0.000 0.300 928 V C -1.665 174.376 176.094 -0.087 0.000 1.034 928 V CA -0.795 61.300 62.300 -0.342 0.000 1.115 928 V CB -0.339 30.811 31.823 -1.122 0.000 0.934 928 V HN 0.616 nan 8.190 nan 0.000 0.485 929 P HA 0.108 nan 4.420 nan 0.000 0.271 929 P C 0.482 177.826 177.300 0.074 0.000 1.233 929 P CA -0.402 62.695 63.100 -0.006 0.000 0.789 929 P CB 0.459 32.137 31.700 -0.038 0.000 0.951 930 L N 0.632 121.907 121.223 0.086 0.000 2.478 930 L HA -0.039 4.301 4.340 0.000 0.000 0.223 930 L C 1.961 178.885 176.870 0.089 0.000 1.140 930 L CA 1.607 56.520 54.840 0.122 0.000 0.842 930 L CB -1.631 40.460 42.059 0.053 0.000 0.953 930 L HN 0.441 nan 8.230 nan 0.000 0.452 931 T N -4.850 109.733 114.554 0.049 0.000 3.148 931 T HA 0.088 4.438 4.350 0.000 0.000 0.253 931 T C 0.744 175.474 174.700 0.050 0.000 1.134 931 T CA -0.076 62.049 62.100 0.042 0.000 1.051 931 T CB -0.377 68.504 68.868 0.022 0.000 0.959 931 T HN -0.048 nan 8.240 nan 0.000 0.525 932 V N 4.008 123.945 119.914 0.038 0.000 2.387 932 V HA 0.242 4.362 4.120 0.000 0.000 0.260 932 V C -2.187 173.991 176.094 0.140 0.000 1.054 932 V CA -2.085 60.247 62.300 0.054 0.000 0.967 932 V CB 0.310 32.075 31.823 -0.096 0.000 1.036 932 V HN 0.251 nan 8.190 nan 0.000 0.481 933 P HA -0.062 nan 4.420 nan 0.000 0.252 933 P C 0.329 177.791 177.300 0.270 0.000 1.147 933 P CA 0.709 63.927 63.100 0.197 0.000 0.779 933 P CB -0.028 31.775 31.700 0.172 0.000 0.733 934 D N 0.335 120.854 120.400 0.197 0.000 3.039 934 D HA -0.283 4.357 4.640 0.000 0.000 0.222 934 D C 0.763 177.160 176.300 0.162 0.000 1.179 934 D CA 0.837 54.948 54.000 0.184 0.000 0.880 934 D CB -1.480 39.424 40.800 0.173 0.000 1.115 934 D HN 0.498 nan 8.370 nan 0.000 0.416 935 Y N 0.021 120.265 120.300 -0.093 0.000 2.128 935 Y HA -0.282 4.269 4.550 0.002 0.000 0.284 935 Y C 2.012 177.645 175.900 -0.445 0.000 1.154 935 Y CA 1.980 59.752 58.100 -0.547 0.000 1.149 935 Y CB -0.371 37.553 38.460 -0.893 0.000 0.976 935 Y HN 0.145 nan 8.280 nan 0.000 0.505 936 Y N -0.109 120.190 120.300 -0.001 0.000 2.583 936 Y HA 0.008 4.558 4.550 -0.000 0.000 0.293 936 Y C 2.012 177.881 175.900 -0.051 0.000 1.157 936 Y CA 0.693 58.771 58.100 -0.037 0.000 1.315 936 Y CB -0.142 38.344 38.460 0.042 0.000 1.021 936 Y HN 0.071 nan 8.280 nan 0.000 0.536 937 K N -0.454 119.986 120.400 0.067 0.000 2.262 937 K HA 0.068 4.388 4.320 0.000 0.000 0.200 937 K C 1.492 178.092 176.600 0.001 0.000 1.049 937 K CA 0.843 57.160 56.287 0.050 0.000 0.979 937 K CB 0.174 32.712 32.500 0.064 0.000 0.773 937 K HN 0.316 nan 8.250 nan 0.000 0.474 938 I N 0.835 121.376 120.570 -0.049 0.000 2.499 938 I HA -0.058 4.112 4.170 0.000 0.000 0.243 938 I C 0.610 176.642 176.117 -0.141 0.000 1.085 938 I CA 0.160 61.426 61.300 -0.058 0.000 1.422 938 I CB 0.197 38.216 38.000 0.032 0.000 1.165 938 I HN -0.039 nan 8.210 nan 0.000 0.440 939 I N 3.021 123.381 120.570 -0.349 0.000 2.421 939 I HA -0.041 4.129 4.170 0.000 0.000 0.291 939 I C 1.423 177.429 176.117 -0.185 0.000 1.089 939 I CA 0.643 61.721 61.300 -0.369 0.000 1.354 939 I CB 0.469 37.987 38.000 -0.803 0.000 1.413 939 I HN 0.287 nan 8.210 nan 0.000 0.513 940 K N 6.139 126.487 120.400 -0.088 0.000 2.062 940 K HA -0.053 4.267 4.320 0.000 0.000 0.205 940 K C 0.134 176.736 176.600 0.003 0.000 1.051 940 K CA 1.204 57.476 56.287 -0.025 0.000 0.941 940 K CB 0.242 32.732 32.500 -0.016 0.000 0.719 940 K HN 0.579 nan 8.250 nan 0.000 0.440 941 N N 1.850 120.545 118.700 -0.009 0.000 2.851 941 N HA 0.255 4.995 4.740 0.000 0.000 0.248 941 N C -2.765 172.759 175.510 0.023 0.000 1.221 941 N CA -1.544 51.515 53.050 0.015 0.000 0.847 941 N CB 1.762 40.252 38.487 0.005 0.000 1.150 941 N HN 0.045 nan 8.380 nan 0.000 0.507 942 P HA 0.128 nan 4.420 nan 0.000 0.268 942 P C -0.655 176.691 177.300 0.077 0.000 1.208 942 P CA -0.179 62.997 63.100 0.126 0.000 0.777 942 P CB 0.606 32.494 31.700 0.314 0.000 0.875 943 M N 1.985 121.618 119.600 0.054 0.000 2.490 943 M HA 0.388 4.868 4.480 0.000 0.000 0.286 943 M C -2.299 173.982 176.300 -0.032 0.000 1.185 943 M CA -0.349 54.942 55.300 -0.014 0.000 0.912 943 M CB 1.901 34.455 32.600 -0.078 0.000 1.744 943 M HN 0.475 nan 8.290 nan 0.000 0.494 944 D N 3.115 123.479 120.400 -0.061 0.000 2.622 944 D HA 0.300 4.940 4.640 0.000 0.000 0.255 944 D C 0.021 176.253 176.300 -0.113 0.000 1.246 944 D CA -0.598 53.368 54.000 -0.058 0.000 0.795 944 D CB 0.845 41.644 40.800 -0.002 0.000 1.369 944 D HN 0.686 nan 8.370 nan 0.000 0.425 945 L N 0.570 121.714 121.223 -0.132 0.000 2.079 945 L HA -0.225 4.115 4.340 0.000 0.000 0.210 945 L C 2.687 179.556 176.870 -0.001 0.000 1.081 945 L CA 2.151 56.884 54.840 -0.180 0.000 0.752 945 L CB -0.661 41.131 42.059 -0.445 0.000 0.896 945 L HN 0.554 nan 8.230 nan 0.000 0.433 946 S N -1.633 114.118 115.700 0.085 0.000 2.399 946 S HA -0.168 4.302 4.470 0.000 0.000 0.231 946 S C 1.894 176.534 174.600 0.068 0.000 1.022 946 S CA 1.604 59.894 58.200 0.151 0.000 0.983 946 S CB -0.639 62.641 63.200 0.133 0.000 0.803 946 S HN 0.364 nan 8.310 nan 0.000 0.480 947 T N 2.644 117.211 114.554 0.020 0.000 2.812 947 T HA 0.197 4.547 4.350 0.000 0.000 0.264 947 T C 1.726 176.432 174.700 0.009 0.000 1.042 947 T CA 1.323 63.427 62.100 0.006 0.000 1.140 947 T CB -0.395 68.469 68.868 -0.007 0.000 0.870 947 T HN 0.414 nan 8.240 nan 0.000 0.445 948 I N 0.989 121.542 120.570 -0.029 0.000 2.252 948 I HA -0.152 4.018 4.170 0.000 0.000 0.245 948 I C 2.618 178.781 176.117 0.077 0.000 1.102 948 I CA 1.221 62.518 61.300 -0.005 0.000 1.385 948 I CB -0.368 37.435 38.000 -0.328 0.000 1.064 948 I HN 0.194 nan 8.210 nan 0.000 0.414 949 K N 1.712 122.152 120.400 0.066 0.000 2.063 949 K HA -0.272 4.048 4.320 0.000 0.000 0.208 949 K C 2.252 178.894 176.600 0.070 0.000 1.048 949 K CA 1.810 58.155 56.287 0.096 0.000 0.928 949 K CB -0.070 32.517 32.500 0.144 0.000 0.713 949 K HN 0.142 nan 8.250 nan 0.000 0.442 950 K N 0.473 120.904 120.400 0.051 0.000 2.057 950 K HA -0.111 4.209 4.320 0.000 0.000 0.206 950 K C 2.102 178.709 176.600 0.012 0.000 1.050 950 K CA 1.123 57.426 56.287 0.025 0.000 0.935 950 K CB 0.034 32.542 32.500 0.012 0.000 0.715 950 K HN 0.114 nan 8.250 nan 0.000 0.439 951 R N 0.352 120.853 120.500 0.002 0.000 2.152 951 R HA -0.118 4.222 4.340 0.000 0.000 0.232 951 R C 2.276 178.549 176.300 -0.046 0.000 1.117 951 R CA 0.915 56.950 56.100 -0.109 0.000 0.981 951 R CB -0.248 29.882 30.300 -0.282 0.000 0.870 951 R HN 0.190 nan 8.270 nan 0.000 0.451 952 L N 0.916 122.236 121.223 0.162 0.000 2.179 952 L HA -0.107 4.233 4.340 0.000 0.000 0.208 952 L C 2.278 179.215 176.870 0.111 0.000 1.096 952 L CA 1.653 56.635 54.840 0.235 0.000 0.779 952 L CB -0.304 41.881 42.059 0.209 0.000 0.922 952 L HN 0.055 nan 8.230 nan 0.000 0.443 953 Q N -0.007 119.830 119.800 0.063 0.000 2.224 953 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 953 Q C 0.173 176.181 176.000 0.014 0.000 0.970 953 Q CA 0.631 56.454 55.803 0.034 0.000 0.865 953 Q CB 0.020 28.770 28.738 0.021 0.000 0.922 953 Q HN 0.553 nan 8.270 nan 0.000 0.445 954 E N 0.772 120.975 120.200 0.006 0.000 2.384 954 E HA -0.048 4.302 4.350 0.000 0.000 0.266 954 E C -0.058 176.523 176.600 -0.032 0.000 1.012 954 E CA 0.020 56.418 56.400 -0.004 0.000 0.901 954 E CB 0.849 30.552 29.700 0.005 0.000 0.967 954 E HN 0.227 nan 8.360 nan 0.000 0.435 955 D N 1.272 121.617 120.400 -0.092 0.000 2.133 955 D HA -0.192 4.448 4.640 0.000 0.000 0.192 955 D C -0.296 175.777 176.300 -0.378 0.000 1.001 955 D CA 1.602 55.438 54.000 -0.273 0.000 0.844 955 D CB -0.038 40.510 40.800 -0.420 0.000 0.944 955 D HN 0.444 nan 8.370 nan 0.000 0.447 956 Y N 0.068 120.370 120.300 0.004 0.000 2.721 956 Y HA 0.378 4.928 4.550 0.000 0.000 0.328 956 Y C 0.407 176.296 175.900 -0.018 0.000 1.003 956 Y CA -0.810 57.290 58.100 0.000 0.000 1.275 956 Y CB 1.177 39.634 38.460 -0.005 0.000 1.097 956 Y HN -0.221 nan 8.280 nan 0.000 0.514 957 S N 2.299 118.047 115.700 0.081 0.000 2.624 957 S HA 0.142 4.612 4.470 0.000 0.000 0.263 957 S C 1.221 175.796 174.600 -0.041 0.000 1.287 957 S CA -0.492 57.709 58.200 0.002 0.000 0.990 957 S CB 0.803 64.032 63.200 0.048 0.000 0.950 957 S HN 0.911 nan 8.310 nan 0.000 0.561 958 M N 1.709 121.169 119.600 -0.234 0.000 2.514 958 M HA 0.214 4.694 4.480 0.000 0.000 0.258 958 M C -1.021 175.198 176.300 -0.134 0.000 1.119 958 M CA 0.456 55.606 55.300 -0.250 0.000 1.111 958 M CB 0.100 32.440 32.600 -0.434 0.000 1.390 958 M HN 0.645 nan 8.290 nan 0.000 0.475 959 Y N 0.035 120.393 120.300 0.097 0.000 2.341 959 Y HA 0.272 4.822 4.550 -0.000 0.000 0.340 959 Y C 1.346 177.305 175.900 0.098 0.000 0.997 959 Y CA -1.157 57.012 58.100 0.116 0.000 1.149 959 Y CB 0.571 39.163 38.460 0.219 0.000 1.171 959 Y HN 0.150 nan 8.280 nan 0.000 0.494 960 S N 1.787 117.617 115.700 0.216 0.000 2.497 960 S HA 0.207 4.677 4.470 0.000 0.000 0.221 960 S C 0.180 174.840 174.600 0.101 0.000 1.037 960 S CA -0.145 58.135 58.200 0.134 0.000 0.920 960 S CB 0.145 63.397 63.200 0.086 0.000 0.800 960 S HN 0.650 nan 8.310 nan 0.000 0.505 961 K N -0.260 120.174 120.400 0.058 0.000 2.533 961 K HA 0.526 4.846 4.320 0.000 0.000 0.272 961 K C -3.059 173.391 176.600 -0.249 0.000 0.985 961 K CA -2.033 54.231 56.287 -0.038 0.000 0.876 961 K CB 1.027 33.493 32.500 -0.057 0.000 1.452 961 K HN -0.325 nan 8.250 nan 0.000 0.439 962 P HA -0.240 nan 4.420 nan 0.000 0.217 962 P C 0.424 177.041 177.300 -1.138 0.000 1.158 962 P CA 1.699 64.164 63.100 -1.059 0.000 0.887 962 P CB 0.116 31.354 31.700 -0.770 0.000 0.792 963 E N -0.965 118.887 120.200 -0.579 0.000 2.267 963 E HA -0.181 4.169 4.350 0.000 0.000 0.197 963 E C 1.623 178.051 176.600 -0.286 0.000 0.998 963 E CA 1.109 57.286 56.400 -0.372 0.000 0.830 963 E CB -0.658 28.915 29.700 -0.213 0.000 0.751 963 E HN 0.353 nan 8.360 nan 0.000 0.491 964 D N -0.184 120.046 120.400 -0.284 0.000 2.097 964 D HA -0.133 4.507 4.640 0.000 0.000 0.197 964 D C 1.786 178.010 176.300 -0.127 0.000 0.984 964 D CA 0.968 54.925 54.000 -0.072 0.000 0.826 964 D CB -0.245 40.641 40.800 0.145 0.000 0.973 964 D HN 0.358 nan 8.370 nan 0.000 0.460 965 F N 0.323 120.052 119.950 -0.369 0.000 2.293 965 F HA 0.055 4.582 4.527 0.000 0.000 0.297 965 F C 2.087 177.878 175.800 -0.015 0.000 1.089 965 F CA 0.124 57.766 58.000 -0.598 0.000 1.377 965 F CB -1.191 37.295 39.000 -0.856 0.000 1.051 965 F HN -0.235 nan 8.300 nan 0.000 0.511 966 V N 1.497 121.515 119.914 0.174 0.000 2.407 966 V HA -0.273 3.847 4.120 0.000 0.000 0.248 966 V C 2.952 179.196 176.094 0.251 0.000 1.055 966 V CA 1.818 64.359 62.300 0.401 0.000 1.049 966 V CB -1.460 30.430 31.823 0.111 0.000 0.662 966 V HN 0.554 nan 8.190 nan 0.000 0.455 967 A N -0.353 122.518 122.820 0.086 0.000 1.933 967 A HA -0.261 4.059 4.320 0.000 0.000 0.218 967 A C 2.019 179.619 177.584 0.027 0.000 1.175 967 A CA 2.058 54.128 52.037 0.055 0.000 0.628 967 A CB -0.552 18.465 19.000 0.029 0.000 0.814 967 A HN 0.530 nan 8.150 nan 0.000 0.444 968 D N -1.157 119.251 120.400 0.012 0.000 2.149 968 D HA -0.060 4.580 4.640 0.000 0.000 0.201 968 D C 1.561 177.703 176.300 -0.263 0.000 0.972 968 D CA 0.873 54.816 54.000 -0.095 0.000 0.835 968 D CB -0.330 40.428 40.800 -0.071 0.000 0.966 968 D HN 0.453 nan 8.370 nan 0.000 0.476 969 F N 1.185 120.983 119.950 -0.254 0.000 2.102 969 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 969 F C 2.526 177.849 175.800 -0.795 0.000 1.105 969 F CA 1.056 58.690 58.000 -0.610 0.000 1.239 969 F CB -0.177 38.295 39.000 -0.881 0.000 0.991 969 F HN -0.167 nan 8.300 nan 0.000 0.474 970 R N -0.412 119.990 120.500 -0.163 0.000 2.148 970 R HA -0.140 4.200 4.340 0.000 0.000 0.227 970 R C 2.059 178.287 176.300 -0.120 0.000 1.103 970 R CA 0.877 56.972 56.100 -0.008 0.000 0.983 970 R CB -0.619 29.775 30.300 0.156 0.000 0.874 970 R HN 0.222 nan 8.270 nan 0.000 0.451 971 L N 1.099 122.227 121.223 -0.160 0.000 2.131 971 L HA -0.112 4.228 4.340 0.000 0.000 0.210 971 L C 1.801 178.550 176.870 -0.202 0.000 1.092 971 L CA 1.556 56.321 54.840 -0.125 0.000 0.759 971 L CB -0.193 41.811 42.059 -0.093 0.000 0.903 971 L HN 0.123 nan 8.230 nan 0.000 0.435 972 I N -1.302 119.019 120.570 -0.416 0.000 2.179 972 I HA -0.317 3.853 4.170 0.000 0.000 0.242 972 I C 2.068 177.912 176.117 -0.454 0.000 1.088 972 I CA 1.326 62.335 61.300 -0.486 0.000 1.357 972 I CB -0.396 37.155 38.000 -0.749 0.000 1.051 972 I HN 0.168 nan 8.210 nan 0.000 0.409 973 F N 0.751 120.583 119.950 -0.197 0.000 2.259 973 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 973 F C 2.627 178.381 175.800 -0.076 0.000 1.088 973 F CA 0.840 58.728 58.000 -0.185 0.000 1.358 973 F CB -1.149 37.762 39.000 -0.149 0.000 1.040 973 F HN 0.076 nan 8.300 nan 0.000 0.505 974 Q N 0.336 120.184 119.800 0.080 0.000 2.020 974 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 974 Q C 2.005 178.040 176.000 0.058 0.000 0.982 974 Q CA 1.524 57.366 55.803 0.064 0.000 0.838 974 Q CB -0.306 28.451 28.738 0.032 0.000 0.899 974 Q HN 0.351 nan 8.270 nan 0.000 0.423 975 N N 0.349 119.070 118.700 0.036 0.000 2.166 975 N HA -0.159 4.581 4.740 0.000 0.000 0.186 975 N C 1.863 177.476 175.510 0.172 0.000 1.019 975 N CA 0.996 54.086 53.050 0.066 0.000 0.856 975 N CB -0.744 37.776 38.487 0.055 0.000 0.993 975 N HN 0.291 nan 8.380 nan 0.000 0.426 976 C N 1.100 120.508 119.300 0.180 0.000 2.432 976 C HA 0.081 4.541 4.460 0.000 0.000 0.277 976 C C 2.785 177.914 174.990 0.231 0.000 1.249 976 C CA 1.203 60.387 59.018 0.277 0.000 1.725 976 C CB -1.186 26.683 27.740 0.216 0.000 2.028 976 C HN 0.467 nan 8.230 nan 0.000 0.477 977 A N -0.104 122.808 122.820 0.153 0.000 1.930 977 A HA -0.185 4.135 4.320 0.000 0.000 0.217 977 A C 2.179 179.818 177.584 0.093 0.000 1.175 977 A CA 1.888 53.991 52.037 0.110 0.000 0.627 977 A CB -0.843 18.206 19.000 0.083 0.000 0.815 977 A HN 0.845 nan 8.150 nan 0.000 0.443 978 E N -1.668 118.592 120.200 0.100 0.000 2.072 978 E HA -0.153 4.197 4.350 0.000 0.000 0.190 978 E C 1.730 178.386 176.600 0.093 0.000 0.982 978 E CA 1.177 57.621 56.400 0.073 0.000 0.803 978 E CB -0.253 29.478 29.700 0.052 0.000 0.755 978 E HN 0.561 nan 8.360 nan 0.000 0.453 979 F N 1.600 121.557 119.950 0.011 0.000 2.179 979 F HA 0.127 4.654 4.527 -0.001 0.000 0.292 979 F C 0.704 176.542 175.800 0.063 0.000 1.089 979 F CA 0.469 58.481 58.000 0.020 0.000 1.295 979 F CB 0.097 39.131 39.000 0.056 0.000 1.041 979 F HN -0.145 nan 8.300 nan 0.000 0.487 980 N N 2.233 120.979 118.700 0.076 0.000 2.529 980 N HA 0.009 4.749 4.740 0.000 0.000 0.278 980 N C -0.476 175.004 175.510 -0.051 0.000 1.146 980 N CA -0.189 52.852 53.050 -0.014 0.000 0.980 980 N CB 0.528 39.124 38.487 0.181 0.000 1.124 980 N HN 0.177 nan 8.380 nan 0.000 0.458 981 E N 2.393 122.544 120.200 -0.082 0.000 2.415 981 E HA 0.067 4.417 4.350 0.000 0.000 0.263 981 E C -1.914 174.682 176.600 -0.007 0.000 0.995 981 E CA -1.170 55.198 56.400 -0.054 0.000 0.915 981 E CB 0.124 29.791 29.700 -0.054 0.000 0.951 981 E HN 0.351 nan 8.360 nan 0.000 0.449 982 P HA -0.054 nan 4.420 nan 0.000 0.265 982 P C 0.105 177.414 177.300 0.014 0.000 1.193 982 P CA 0.341 63.449 63.100 0.012 0.000 0.765 982 P CB 0.554 32.258 31.700 0.006 0.000 0.823 983 D N -0.044 120.371 120.400 0.025 0.000 2.911 983 D HA -0.152 4.488 4.640 0.000 0.000 0.199 983 D C 0.037 176.354 176.300 0.028 0.000 1.041 983 D CA 1.570 55.585 54.000 0.025 0.000 1.013 983 D CB -1.461 39.348 40.800 0.015 0.000 1.093 983 D HN 0.517 nan 8.370 nan 0.000 0.431 984 S N -0.775 114.945 115.700 0.033 0.000 2.624 984 S HA 0.269 4.739 4.470 0.000 0.000 0.263 984 S C 1.365 175.997 174.600 0.053 0.000 1.287 984 S CA 0.072 58.294 58.200 0.036 0.000 0.990 984 S CB 1.655 64.875 63.200 0.034 0.000 0.950 984 S HN 0.265 nan 8.310 nan 0.000 0.561 985 E N -0.082 120.147 120.200 0.048 0.000 2.038 985 E HA -0.157 4.193 4.350 0.000 0.000 0.195 985 E C 1.801 178.452 176.600 0.085 0.000 1.000 985 E CA 1.684 58.117 56.400 0.054 0.000 0.803 985 E CB -0.318 29.403 29.700 0.036 0.000 0.750 985 E HN 0.562 nan 8.360 nan 0.000 0.448 986 V N 1.338 121.307 119.914 0.093 0.000 2.343 986 V HA -0.260 3.860 4.120 0.000 0.000 0.247 986 V C 2.508 178.751 176.094 0.250 0.000 1.051 986 V CA 1.732 64.123 62.300 0.150 0.000 1.036 986 V CB -0.883 31.015 31.823 0.124 0.000 0.654 986 V HN 0.422 nan 8.190 nan 0.000 0.451 987 A N 0.700 123.627 122.820 0.179 0.000 1.883 987 A HA -0.248 4.072 4.320 0.000 0.000 0.217 987 A C 2.091 179.759 177.584 0.141 0.000 1.186 987 A CA 2.152 54.286 52.037 0.162 0.000 0.624 987 A CB -0.695 18.366 19.000 0.100 0.000 0.822 987 A HN 0.596 nan 8.150 nan 0.000 0.444 988 N N 0.351 119.119 118.700 0.113 0.000 2.244 988 N HA -0.090 4.650 4.740 0.000 0.000 0.183 988 N C 1.874 177.454 175.510 0.116 0.000 1.016 988 N CA 1.434 54.538 53.050 0.090 0.000 0.866 988 N CB -0.541 37.988 38.487 0.070 0.000 0.980 988 N HN 0.493 nan 8.380 nan 0.000 0.430 989 A N 0.882 123.809 122.820 0.178 0.000 1.902 989 A HA 0.008 4.328 4.320 0.000 0.000 0.217 989 A C 2.413 180.159 177.584 0.271 0.000 1.181 989 A CA 1.863 54.047 52.037 0.245 0.000 0.623 989 A CB -1.201 17.981 19.000 0.304 0.000 0.818 989 A HN 0.338 nan 8.150 nan 0.000 0.443 990 G N 0.168 109.149 108.800 0.301 0.000 2.446 990 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 990 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 990 G C 1.532 176.400 174.900 -0.054 0.000 1.168 990 G CA 1.192 46.324 45.100 0.053 0.000 0.771 990 G HN 0.479 nan 8.290 nan 0.000 0.551 991 I N 0.325 120.886 120.570 -0.014 0.000 2.226 991 I HA -0.171 4.000 4.170 0.000 0.000 0.245 991 I C 2.821 178.873 176.117 -0.109 0.000 1.100 991 I CA 1.333 62.586 61.300 -0.079 0.000 1.374 991 I CB -0.197 37.791 38.000 -0.018 0.000 1.057 991 I HN 0.149 nan 8.210 nan 0.000 0.413 992 K N 0.296 120.673 120.400 -0.039 0.000 2.097 992 K HA -0.174 4.146 4.320 0.000 0.000 0.205 992 K C 2.055 178.590 176.600 -0.108 0.000 1.050 992 K CA 1.123 57.391 56.287 -0.032 0.000 0.938 992 K CB -0.186 32.338 32.500 0.040 0.000 0.718 992 K HN 0.118 nan 8.250 nan 0.000 0.442 993 L N 1.734 122.877 121.223 -0.134 0.000 2.109 993 L HA -0.129 4.211 4.340 0.000 0.000 0.207 993 L C 2.279 178.987 176.870 -0.269 0.000 1.086 993 L CA 1.670 56.419 54.840 -0.151 0.000 0.760 993 L CB -0.289 41.796 42.059 0.043 0.000 0.910 993 L HN 0.178 nan 8.230 nan 0.000 0.437 994 E N -0.826 118.935 120.200 -0.732 0.000 2.077 994 E HA -0.245 4.105 4.350 0.000 0.000 0.193 994 E C 1.733 178.074 176.600 -0.431 0.000 0.989 994 E CA 1.362 56.988 56.400 -1.291 0.000 0.800 994 E CB -0.010 28.923 29.700 -1.279 0.000 0.746 994 E HN 0.539 nan 8.360 nan 0.000 0.452 995 N N -0.103 118.455 118.700 -0.238 0.000 2.188 995 N HA -0.181 4.559 4.740 0.000 0.000 0.184 995 N C 1.635 177.125 175.510 -0.033 0.000 1.018 995 N CA 1.052 54.040 53.050 -0.103 0.000 0.858 995 N CB -0.609 37.845 38.487 -0.055 0.000 0.989 995 N HN 0.306 nan 8.380 nan 0.000 0.426 996 Y N 0.877 121.094 120.300 -0.137 0.000 2.181 996 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 996 Y C 2.265 178.117 175.900 -0.080 0.000 1.146 996 Y CA 1.174 59.217 58.100 -0.095 0.000 1.164 996 Y CB -0.696 37.680 38.460 -0.140 0.000 0.982 996 Y HN -0.004 nan 8.280 nan 0.000 0.515 997 F N 1.235 121.091 119.950 -0.156 0.000 2.102 997 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 997 F C 2.176 177.843 175.800 -0.220 0.000 1.105 997 F CA 2.140 60.024 58.000 -0.194 0.000 1.239 997 F CB -0.471 38.523 39.000 -0.009 0.000 0.991 997 F HN 0.002 nan 8.300 nan 0.000 0.474 998 E N 0.459 120.487 120.200 -0.286 0.000 2.118 998 E HA -0.189 4.161 4.350 0.000 0.000 0.195 998 E C 2.135 178.524 176.600 -0.351 0.000 0.992 998 E CA 1.205 57.401 56.400 -0.339 0.000 0.804 998 E CB -0.440 29.181 29.700 -0.132 0.000 0.741 998 E HN 0.523 nan 8.360 nan 0.000 0.458 999 E N 0.603 120.618 120.200 -0.310 0.000 2.072 999 E HA -0.083 4.267 4.350 0.000 0.000 0.191 999 E C 2.421 178.789 176.600 -0.387 0.000 0.985 999 E CA 0.427 56.655 56.400 -0.288 0.000 0.801 999 E CB -0.293 29.267 29.700 -0.233 0.000 0.750 999 E HN 0.292 nan 8.360 nan 0.000 0.452 1000 L N 0.234 121.123 121.223 -0.557 0.000 2.083 1000 L HA -0.180 4.160 4.340 0.000 0.000 0.209 1000 L C 2.516 179.107 176.870 -0.464 0.000 1.083 1000 L CA 0.480 54.957 54.840 -0.605 0.000 0.752 1000 L CB -0.392 41.210 42.059 -0.762 0.000 0.899 1000 L HN 0.131 nan 8.230 nan 0.000 0.433 1001 L N 0.019 120.911 121.223 -0.552 0.000 2.083 1001 L HA -0.200 4.140 4.340 0.000 0.000 0.209 1001 L C 2.481 179.244 176.870 -0.179 0.000 1.083 1001 L CA 1.753 56.364 54.840 -0.382 0.000 0.752 1001 L CB -0.510 41.202 42.059 -0.577 0.000 0.899 1001 L HN 0.127 nan 8.230 nan 0.000 0.433 1002 K N -0.856 119.418 120.400 -0.211 0.000 2.211 1002 K HA -0.066 4.254 4.320 0.000 0.000 0.203 1002 K C 1.587 178.115 176.600 -0.120 0.000 1.050 1002 K CA 0.997 57.206 56.287 -0.130 0.000 0.945 1002 K CB -0.181 32.241 32.500 -0.130 0.000 0.732 1002 K HN 0.405 nan 8.250 nan 0.000 0.451 1003 N N 0.853 119.450 118.700 -0.172 0.000 2.333 1003 N HA -0.021 4.719 4.740 0.000 0.000 0.178 1003 N C 1.754 177.169 175.510 -0.158 0.000 1.018 1003 N CA 0.782 53.737 53.050 -0.159 0.000 0.882 1003 N CB 0.082 38.449 38.487 -0.200 0.000 0.984 1003 N HN 0.145 nan 8.380 nan 0.000 0.434 1004 L N -1.224 119.885 121.223 -0.190 0.000 2.354 1004 L HA 0.092 4.432 4.340 0.000 0.000 0.212 1004 L C -0.015 176.569 176.870 -0.477 0.000 1.091 1004 L CA 0.540 55.200 54.840 -0.300 0.000 0.828 1004 L CB 0.101 41.978 42.059 -0.302 0.000 0.973 1004 L HN 0.059 nan 8.230 nan 0.000 0.461 1005 Y N 0.895 121.150 120.300 -0.074 0.000 2.562 1005 Y HA 0.295 4.845 4.550 0.001 0.000 0.363 1005 Y C -1.824 174.039 175.900 -0.062 0.000 0.991 1005 Y CA -2.085 55.983 58.100 -0.054 0.000 1.121 1005 Y CB 0.153 38.582 38.460 -0.052 0.000 1.159 1005 Y HN 0.036 nan 8.280 nan 0.000 0.651 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.103 63.100 0.004 0.000 0.800 1006 P CB 0.000 31.683 31.700 -0.028 0.000 0.726