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_D 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 0.000 175.451 175.510 -0.098 0.000 1.280 825 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 825 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 826 E N 0.766 120.906 120.200 -0.099 0.000 2.392 826 E HA 0.099 4.449 4.350 -0.000 0.000 0.259 826 E C -0.263 176.151 176.600 -0.310 0.000 1.108 826 E CA 0.144 56.458 56.400 -0.143 0.000 0.916 826 E CB 0.548 30.221 29.700 -0.044 0.000 0.989 826 E HN 0.236 nan 8.360 nan 0.000 0.432 827 D N 0.837 120.855 120.400 -0.638 0.000 2.367 827 D HA 0.019 4.659 4.640 -0.000 0.000 0.207 827 D C -0.374 175.346 176.300 -0.967 0.000 1.034 827 D CA 0.472 53.895 54.000 -0.962 0.000 0.861 827 D CB 0.370 40.287 40.800 -1.471 0.000 0.943 827 D HN 0.365 nan 8.370 nan 0.000 0.515 828 W N 0.755 122.013 121.300 -0.070 0.000 2.761 828 W HA 0.282 4.942 4.660 -0.000 0.000 0.340 828 W C 0.243 176.694 176.519 -0.114 0.000 1.072 828 W CA -1.605 55.700 57.345 -0.068 0.000 1.215 828 W CB 0.524 29.969 29.460 -0.026 0.000 1.420 828 W HN -0.277 nan 8.180 nan 0.000 0.519 829 C N 2.833 122.182 119.300 0.082 0.000 2.538 829 C HA 0.217 4.677 4.460 -0.000 0.000 0.408 829 C C 1.797 176.801 174.990 0.024 0.000 1.421 829 C CA 0.897 59.898 59.018 -0.030 0.000 1.642 829 C CB -0.514 27.288 27.740 0.104 0.000 2.553 829 C HN 0.804 nan 8.230 nan 0.000 0.604 830 A N 4.662 127.387 122.820 -0.159 0.000 2.070 830 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 830 A C 1.834 179.518 177.584 0.167 0.000 1.159 830 A CA 2.194 54.208 52.037 -0.038 0.000 0.656 830 A CB -0.276 18.617 19.000 -0.178 0.000 0.800 830 A HN 0.902 nan 8.150 nan 0.000 0.453 831 V N -1.115 118.942 119.914 0.239 0.000 2.490 831 V HA -0.151 3.969 4.120 -0.000 0.000 0.238 831 V C 2.570 178.802 176.094 0.230 0.000 1.056 831 V CA 1.588 64.060 62.300 0.287 0.000 1.075 831 V CB -0.328 31.680 31.823 0.307 0.000 0.746 831 V HN 0.827 nan 8.190 nan 0.000 0.479 832 C N -0.748 118.687 119.300 0.225 0.000 2.799 832 C HA 0.222 4.682 4.460 -0.000 0.000 0.267 832 C C 1.292 176.375 174.990 0.155 0.000 1.257 832 C CA -0.328 58.796 59.018 0.176 0.000 1.702 832 C CB -0.240 27.590 27.740 0.149 0.000 1.934 832 C HN 0.664 nan 8.230 nan 0.000 0.594 833 Q N 0.510 120.417 119.800 0.179 0.000 2.424 833 Q HA -0.143 4.197 4.340 -0.000 0.000 0.234 833 Q C -0.819 175.305 176.000 0.207 0.000 0.748 833 Q CA 1.357 57.250 55.803 0.150 0.000 1.286 833 Q CB -2.331 26.421 28.738 0.023 0.000 1.494 833 Q HN 0.815 nan 8.270 nan 0.000 0.683 834 N N -0.147 118.733 118.700 0.301 0.000 2.476 834 N HA 0.624 5.364 4.740 -0.000 0.000 0.276 834 N C 0.726 176.484 175.510 0.413 0.000 1.204 834 N CA 0.524 53.778 53.050 0.340 0.000 0.974 834 N CB 0.867 39.516 38.487 0.270 0.000 1.204 834 N HN 0.218 nan 8.380 nan 0.000 0.543 835 G N -1.854 107.155 108.800 0.348 0.000 2.641 835 G HA2 0.624 4.584 3.960 -0.000 0.000 0.239 835 G HA3 0.624 4.584 3.960 -0.000 0.000 0.239 835 G C 0.233 175.249 174.900 0.194 0.000 1.402 835 G CA 0.040 45.255 45.100 0.192 0.000 1.046 835 G HN 0.774 nan 8.290 nan 0.000 0.565 836 G N -1.187 107.661 108.800 0.081 0.000 2.464 836 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 836 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 836 G C -0.313 174.605 174.900 0.029 0.000 1.186 836 G CA -0.142 45.015 45.100 0.094 0.000 1.010 836 G HN 0.717 nan 8.290 nan 0.000 0.585 837 E N 1.185 121.449 120.200 0.106 0.000 2.104 837 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 837 E C -0.063 176.639 176.600 0.170 0.000 1.127 837 E CA 0.291 56.748 56.400 0.094 0.000 0.897 837 E CB 0.557 30.409 29.700 0.254 0.000 1.043 837 E HN 0.419 nan 8.360 nan 0.000 0.410 838 L N 3.133 124.376 121.223 0.033 0.000 2.341 838 L HA 0.488 4.828 4.340 -0.000 0.000 0.267 838 L C -0.202 176.702 176.870 0.056 0.000 1.009 838 L CA -1.092 53.734 54.840 -0.023 0.000 0.819 838 L CB 1.380 43.327 42.059 -0.186 0.000 1.323 838 L HN 0.299 nan 8.230 nan 0.000 0.425 839 L N 1.174 122.355 121.223 -0.069 0.000 2.307 839 L HA 0.414 4.754 4.340 -0.000 0.000 0.282 839 L C -0.891 175.917 176.870 -0.105 0.000 1.051 839 L CA -0.274 54.380 54.840 -0.310 0.000 0.804 839 L CB 1.461 42.992 42.059 -0.881 0.000 1.197 839 L HN 0.593 nan 8.230 nan 0.000 0.431 840 C N 2.587 121.872 119.300 -0.025 0.000 2.271 840 C HA 0.293 4.753 4.460 -0.000 0.000 0.323 840 C C 0.547 175.860 174.990 0.538 0.000 1.245 840 C CA -1.254 57.883 59.018 0.198 0.000 1.548 840 C CB 0.433 28.224 27.740 0.085 0.000 2.214 840 C HN 0.897 nan 8.230 nan 0.000 0.477 841 C N 3.937 123.586 119.300 0.582 0.000 2.657 841 C HA 0.077 4.536 4.460 -0.000 0.000 0.420 841 C C 1.777 176.896 174.990 0.215 0.000 1.323 841 C CA 0.371 59.626 59.018 0.394 0.000 1.894 841 C CB -0.081 27.842 27.740 0.304 0.000 2.681 841 C HN 0.915 nan 8.230 nan 0.000 0.613 842 E N 2.052 122.321 120.200 0.115 0.000 2.250 842 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 842 E C 1.661 178.291 176.600 0.049 0.000 0.986 842 E CA 0.802 57.252 56.400 0.082 0.000 0.849 842 E CB 0.038 29.775 29.700 0.062 0.000 0.797 842 E HN 0.652 nan 8.360 nan 0.000 0.482 843 K N 0.200 120.620 120.400 0.033 0.000 2.323 843 K HA 0.074 4.394 4.320 -0.000 0.000 0.197 843 K C 1.407 178.037 176.600 0.050 0.000 1.043 843 K CA 0.281 56.587 56.287 0.032 0.000 0.997 843 K CB 0.231 32.741 32.500 0.017 0.000 0.807 843 K HN 0.198 nan 8.250 nan 0.000 0.497 844 C N -1.668 117.678 119.300 0.076 0.000 3.213 844 C HA 0.575 5.035 4.460 -0.000 0.000 0.319 844 C C -1.981 173.056 174.990 0.080 0.000 1.386 844 C CA -1.740 57.325 59.018 0.079 0.000 1.494 844 C CB 1.658 29.461 27.740 0.105 0.000 1.905 844 C HN -0.067 nan 8.230 nan 0.000 0.456 845 P HA 0.036 nan 4.420 nan 0.000 0.220 845 P C -0.050 177.256 177.300 0.009 0.000 1.152 845 P CA 0.977 64.093 63.100 0.027 0.000 0.812 845 P CB 0.013 31.720 31.700 0.012 0.000 0.792 846 K N 0.394 120.803 120.400 0.015 0.000 2.559 846 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 846 K C 0.170 176.665 176.600 -0.175 0.000 0.967 846 K CA 0.338 56.556 56.287 -0.114 0.000 1.000 846 K CB 0.207 32.672 32.500 -0.058 0.000 0.890 846 K HN -0.057 nan 8.250 nan 0.000 0.501 847 V N -0.484 119.152 119.914 -0.463 0.000 2.962 847 V HA 0.755 4.875 4.120 -0.000 0.000 0.313 847 V C -1.025 174.658 176.094 -0.685 0.000 1.099 847 V CA -1.090 61.009 62.300 -0.334 0.000 0.971 847 V CB 1.278 32.977 31.823 -0.207 0.000 1.028 847 V HN 0.618 nan 8.190 nan 0.000 0.430 848 F N -0.319 119.619 119.950 -0.020 0.000 2.613 848 F HA 0.655 5.182 4.527 -0.000 0.000 0.310 848 F C 0.035 175.737 175.800 -0.164 0.000 1.085 848 F CA -0.689 57.291 58.000 -0.033 0.000 0.945 848 F CB 1.754 40.812 39.000 0.097 0.000 1.298 848 F HN 0.665 nan 8.300 nan 0.000 0.455 849 H N 1.222 120.391 119.070 0.165 0.000 2.547 849 H HA 0.304 4.860 4.556 -0.000 0.000 0.362 849 H C 1.066 176.352 175.328 -0.071 0.000 1.181 849 H CA -0.294 55.779 56.048 0.042 0.000 1.376 849 H CB 0.980 30.768 29.762 0.044 0.000 1.488 849 H HN 0.569 nan 8.280 nan 0.000 0.583 850 L N 0.455 121.620 121.223 -0.096 0.000 2.042 850 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 850 L C 1.935 178.721 176.870 -0.141 0.000 1.076 850 L CA 1.896 56.567 54.840 -0.281 0.000 0.749 850 L CB -0.452 41.351 42.059 -0.426 0.000 0.893 850 L HN 0.645 nan 8.230 nan 0.000 0.432 851 S N -3.037 112.623 115.700 -0.067 0.000 2.556 851 S HA 0.001 4.471 4.470 -0.000 0.000 0.216 851 S C 1.685 176.235 174.600 -0.084 0.000 0.970 851 S CA -0.218 57.936 58.200 -0.077 0.000 0.912 851 S CB -0.252 62.904 63.200 -0.073 0.000 0.790 851 S HN 0.342 nan 8.310 nan 0.000 0.504 852 C N 0.971 120.270 119.300 -0.000 0.000 2.504 852 C HA 0.301 4.761 4.460 -0.000 0.000 0.279 852 C C 1.374 176.312 174.990 -0.088 0.000 1.358 852 C CA -0.131 58.877 59.018 -0.017 0.000 1.747 852 C CB -1.337 26.527 27.740 0.207 0.000 2.037 852 C HN 0.777 nan 8.230 nan 0.000 0.503 853 H N -0.013 118.967 119.070 -0.149 0.000 2.757 853 H HA 0.373 4.929 4.556 -0.000 0.000 0.370 853 H C -0.650 174.474 175.328 -0.340 0.000 1.172 853 H CA 0.812 56.645 56.048 -0.357 0.000 1.426 853 H CB 0.579 30.103 29.762 -0.398 0.000 1.438 853 H HN 0.014 nan 8.280 nan 0.000 0.612 854 V N 7.226 126.519 119.914 -1.035 0.000 2.443 854 V HA 0.295 4.415 4.120 -0.000 0.000 0.293 854 V C -2.154 173.542 176.094 -0.663 0.000 1.021 854 V CA -1.558 60.379 62.300 -0.604 0.000 0.848 854 V CB 1.460 33.057 31.823 -0.375 0.000 0.998 854 V HN 0.831 nan 8.190 nan 0.000 0.424 855 P HA 0.205 nan 4.420 nan 0.000 0.276 855 P C -0.111 177.129 177.300 -0.100 0.000 1.261 855 P CA -0.169 62.860 63.100 -0.118 0.000 0.800 855 P CB 0.740 32.455 31.700 0.024 0.000 1.066 856 T N 1.564 116.067 114.554 -0.085 0.000 2.901 856 T HA 0.252 4.602 4.350 -0.000 0.000 0.301 856 T C 0.284 174.931 174.700 -0.087 0.000 1.012 856 T CA 0.221 62.267 62.100 -0.089 0.000 1.135 856 T CB -0.289 68.528 68.868 -0.085 0.000 0.936 856 T HN 0.140 nan 8.240 nan 0.000 0.539 857 L N 3.261 124.392 121.223 -0.154 0.000 2.325 857 L HA 0.322 4.662 4.340 -0.000 0.000 0.279 857 L C 1.791 178.552 176.870 -0.182 0.000 1.054 857 L CA 0.126 54.861 54.840 -0.175 0.000 0.804 857 L CB 1.165 43.037 42.059 -0.313 0.000 1.200 857 L HN 0.693 nan 8.230 nan 0.000 0.436 858 T N 0.837 115.319 114.554 -0.119 0.000 2.857 858 T HA 0.012 4.361 4.350 -0.000 0.000 0.266 858 T C 0.433 175.050 174.700 -0.139 0.000 1.048 858 T CA 1.066 63.105 62.100 -0.101 0.000 1.139 858 T CB -0.402 68.436 68.868 -0.049 0.000 0.874 858 T HN 0.797 nan 8.240 nan 0.000 0.455 859 N N -0.663 117.931 118.700 -0.177 0.000 2.927 859 N HA 0.300 5.040 4.740 -0.000 0.000 0.248 859 N C -1.566 173.783 175.510 -0.267 0.000 1.443 859 N CA -0.861 52.077 53.050 -0.186 0.000 0.870 859 N CB 0.680 39.160 38.487 -0.012 0.000 1.444 859 N HN -0.057 nan 8.380 nan 0.000 0.519 860 F N 0.490 120.379 119.950 -0.102 0.000 2.518 860 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 860 F C -1.689 174.062 175.800 -0.082 0.000 1.118 860 F CA -0.775 57.142 58.000 -0.138 0.000 1.287 860 F CB -0.177 38.742 39.000 -0.135 0.000 1.132 860 F HN 0.297 nan 8.300 nan 0.000 0.587 861 P HA 0.237 nan 4.420 nan 0.000 0.284 861 P C -1.060 176.304 177.300 0.106 0.000 1.258 861 P CA -0.773 62.388 63.100 0.102 0.000 0.824 861 P CB 1.482 33.273 31.700 0.153 0.000 1.038 862 S N 1.109 116.863 115.700 0.088 0.000 2.422 862 S HA 0.659 5.129 4.470 -0.000 0.000 0.308 862 S C 0.055 174.701 174.600 0.076 0.000 1.097 862 S CA 0.562 58.803 58.200 0.067 0.000 1.099 862 S CB -1.021 62.207 63.200 0.047 0.000 0.976 862 S HN 0.905 nan 8.310 nan 0.000 0.471 863 G N 3.699 112.547 108.800 0.079 0.000 2.498 863 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.651 863 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.651 863 G C -0.806 174.171 174.900 0.129 0.000 1.284 863 G CA -0.836 44.315 45.100 0.085 0.000 0.950 863 G HN 0.758 nan 8.290 nan 0.000 0.511 864 E N -0.310 119.960 120.200 0.117 0.000 2.708 864 E HA 0.256 4.606 4.350 -0.000 0.000 0.260 864 E C 0.225 176.962 176.600 0.229 0.000 0.937 864 E CA 1.123 57.608 56.400 0.142 0.000 0.953 864 E CB 0.300 30.050 29.700 0.084 0.000 0.915 864 E HN 0.767 nan 8.360 nan 0.000 0.487 865 W N 7.362 128.693 121.300 0.052 0.000 2.839 865 W HA 0.430 5.090 4.660 0.000 0.000 0.334 865 W C -2.031 174.535 176.519 0.078 0.000 1.064 865 W CA -0.884 56.502 57.345 0.068 0.000 1.236 865 W CB 0.778 30.271 29.460 0.055 0.000 1.405 865 W HN 0.270 nan 8.180 nan 0.000 0.478 866 I N 6.401 126.558 120.570 -0.689 0.000 2.441 866 I HA 0.191 4.360 4.170 -0.000 0.000 0.295 866 I C 1.008 176.385 176.117 -1.232 0.000 0.994 866 I CA -0.641 60.233 61.300 -0.711 0.000 1.144 866 I CB 0.843 38.656 38.000 -0.310 0.000 1.314 866 I HN 0.563 nan 8.210 nan 0.000 0.445 867 C N 3.466 122.263 119.300 -0.838 0.000 2.480 867 C HA 0.364 4.824 4.460 -0.000 0.000 0.358 867 C C 1.935 176.811 174.990 -0.190 0.000 1.309 867 C CA -0.205 58.458 59.018 -0.591 0.000 2.465 867 C CB 0.667 28.443 27.740 0.059 0.000 2.379 867 C HN 0.903 nan 8.230 nan 0.000 0.642 868 T N 0.849 115.373 114.554 -0.050 0.000 2.881 868 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 868 T C 1.130 175.731 174.700 -0.166 0.000 1.068 868 T CA 1.980 63.998 62.100 -0.138 0.000 1.131 868 T CB -0.409 68.212 68.868 -0.412 0.000 0.871 868 T HN 0.690 nan 8.240 nan 0.000 0.479 869 F N 0.588 120.508 119.950 -0.050 0.000 2.163 869 F HA 0.018 4.545 4.527 -0.000 0.000 0.297 869 F C 2.615 178.410 175.800 -0.009 0.000 1.094 869 F CA 0.017 57.981 58.000 -0.061 0.000 1.290 869 F CB -0.819 38.129 39.000 -0.088 0.000 1.017 869 F HN 0.229 nan 8.300 nan 0.000 0.483 870 C N -1.153 118.248 119.300 0.168 0.000 2.504 870 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 870 C C 1.525 176.522 174.990 0.012 0.000 1.358 870 C CA -0.539 58.526 59.018 0.078 0.000 1.747 870 C CB -0.894 26.873 27.740 0.044 0.000 2.037 870 C HN 0.138 nan 8.230 nan 0.000 0.503 871 R N 2.371 122.852 120.500 -0.032 0.000 2.640 871 R HA 0.004 4.344 4.340 -0.000 0.000 0.270 871 R C -0.145 176.134 176.300 -0.035 0.000 1.024 871 R CA 0.406 56.466 56.100 -0.065 0.000 1.085 871 R CB 0.134 30.372 30.300 -0.105 0.000 0.963 871 R HN 0.391 nan 8.270 nan 0.000 0.426 872 D N 3.557 123.929 120.400 -0.046 0.000 2.424 872 D HA -0.035 4.605 4.640 -0.000 0.000 0.244 872 D C 1.158 177.437 176.300 -0.035 0.000 1.134 872 D CA 0.147 54.129 54.000 -0.031 0.000 0.881 872 D CB 0.972 41.752 40.800 -0.033 0.000 1.191 872 D HN 0.498 nan 8.370 nan 0.000 0.445 873 L N 2.444 123.654 121.223 -0.021 0.000 2.072 873 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 873 L C 2.535 179.391 176.870 -0.023 0.000 1.079 873 L CA 0.557 55.384 54.840 -0.022 0.000 0.752 873 L CB -0.313 41.733 42.059 -0.022 0.000 0.906 873 L HN 0.330 nan 8.230 nan 0.000 0.436 874 S N -0.280 115.407 115.700 -0.021 0.000 2.335 874 S HA -0.082 4.388 4.470 -0.000 0.000 0.216 874 S C 0.596 175.183 174.600 -0.022 0.000 1.032 874 S CA 1.317 59.507 58.200 -0.017 0.000 1.000 874 S CB -0.058 63.134 63.200 -0.015 0.000 0.928 874 S HN 0.184 nan 8.310 nan 0.000 0.434 875 K N 1.565 121.948 120.400 -0.029 0.000 2.579 875 K HA 0.414 4.734 4.320 -0.000 0.000 0.225 875 K C -3.141 173.427 176.600 -0.053 0.000 0.992 875 K CA -1.745 54.520 56.287 -0.036 0.000 1.018 875 K CB 1.498 33.982 32.500 -0.027 0.000 1.249 875 K HN 0.052 nan 8.250 nan 0.000 0.489 876 P HA 0.000 nan 4.420 nan 0.000 0.264 876 P C -0.192 177.042 177.300 -0.110 0.000 1.193 876 P CA -0.038 62.992 63.100 -0.116 0.000 0.763 876 P CB 0.916 32.512 31.700 -0.174 0.000 0.810 877 E N 1.256 121.394 120.200 -0.104 0.000 2.409 877 E HA -0.005 4.345 4.350 -0.000 0.000 0.198 877 E C 0.681 177.226 176.600 -0.092 0.000 1.024 877 E CA 0.537 56.889 56.400 -0.080 0.000 0.861 877 E CB -0.085 29.576 29.700 -0.065 0.000 0.788 877 E HN 0.355 nan 8.360 nan 0.000 0.521 878 V N -2.913 116.910 119.914 -0.152 0.000 3.012 878 V HA 0.450 4.569 4.120 -0.000 0.000 0.307 878 V C -0.996 174.925 176.094 -0.288 0.000 1.166 878 V CA -1.075 61.133 62.300 -0.154 0.000 0.974 878 V CB 2.528 34.294 31.823 -0.095 0.000 1.040 878 V HN -0.146 nan 8.190 nan 0.000 0.428 879 E N 1.920 122.002 120.200 -0.195 0.000 2.202 879 E HA 0.446 4.795 4.350 -0.000 0.000 0.272 879 E C -0.510 176.020 176.600 -0.118 0.000 0.951 879 E CA -0.525 55.737 56.400 -0.230 0.000 0.813 879 E CB 2.425 32.070 29.700 -0.091 0.000 1.151 879 E HN 0.844 nan 8.360 nan 0.000 0.398 880 Y N 1.207 121.541 120.300 0.057 0.000 2.231 880 Y HA -0.088 4.462 4.550 -0.000 0.000 0.294 880 Y C 0.542 176.474 175.900 0.054 0.000 1.120 880 Y CA 0.485 58.639 58.100 0.090 0.000 1.141 880 Y CB 0.534 39.061 38.460 0.111 0.000 1.022 880 Y HN 0.640 nan 8.280 nan 0.000 0.523 893 K N 1.454 121.877 120.400 0.037 0.000 2.297 893 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 893 K C -0.175 176.455 176.600 0.050 0.000 1.053 893 K CA -0.206 56.107 56.287 0.043 0.000 0.940 893 K CB 0.952 33.471 32.500 0.032 0.000 1.019 893 K HN 0.156 nan 8.250 nan 0.000 0.475 894 T N 3.525 118.120 114.554 0.069 0.000 2.761 894 T HA 0.066 4.416 4.350 -0.000 0.000 0.296 894 T C 0.041 174.758 174.700 0.028 0.000 0.934 894 T CA -0.309 61.833 62.100 0.071 0.000 1.091 894 T CB 0.414 69.360 68.868 0.129 0.000 0.896 894 T HN 0.432 nan 8.240 nan 0.000 0.515 895 E N 1.249 121.456 120.200 0.011 0.000 2.318 895 E HA 0.475 4.825 4.350 -0.000 0.000 0.265 895 E C 1.133 177.716 176.600 -0.029 0.000 1.069 895 E CA -0.566 55.831 56.400 -0.004 0.000 0.893 895 E CB 0.615 30.315 29.700 -0.000 0.000 1.076 895 E HN 0.829 nan 8.360 nan 0.000 0.414 896 G N 1.210 109.994 108.800 -0.027 0.000 2.379 896 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.297 896 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.297 896 G C -0.540 174.321 174.900 -0.064 0.000 1.004 896 G CA 0.633 45.709 45.100 -0.039 0.000 0.921 896 G HN 0.205 nan 8.290 nan 0.000 0.511 897 L N -0.357 120.830 121.223 -0.061 0.000 2.505 897 L HA 0.664 5.004 4.340 -0.000 0.000 0.266 897 L C -0.406 176.444 176.870 -0.034 0.000 0.954 897 L CA -0.978 53.811 54.840 -0.086 0.000 0.852 897 L CB 2.379 44.332 42.059 -0.177 0.000 1.282 897 L HN 0.058 nan 8.230 nan 0.000 0.403 898 V N 5.030 124.933 119.914 -0.019 0.000 2.383 898 V HA 0.545 4.665 4.120 -0.000 0.000 0.275 898 V C -0.081 176.038 176.094 0.041 0.000 1.036 898 V CA -0.550 61.759 62.300 0.015 0.000 0.889 898 V CB 1.257 33.090 31.823 0.016 0.000 0.985 898 V HN 0.727 nan 8.190 nan 0.000 0.459 899 K N 4.294 124.735 120.400 0.069 0.000 2.328 899 K HA 0.665 4.985 4.320 -0.000 0.000 0.246 899 K C -0.862 175.812 176.600 0.123 0.000 0.955 899 K CA -0.877 55.476 56.287 0.109 0.000 0.817 899 K CB 2.261 34.838 32.500 0.128 0.000 1.208 899 K HN 0.437 nan 8.250 nan 0.000 0.432 900 L N 2.178 123.500 121.223 0.166 0.000 2.514 900 L HA -0.001 4.339 4.340 -0.000 0.000 0.280 900 L C 1.062 178.021 176.870 0.148 0.000 1.223 900 L CA 0.070 55.020 54.840 0.183 0.000 0.864 900 L CB -0.008 42.208 42.059 0.261 0.000 1.118 900 L HN 0.807 nan 8.230 nan 0.000 0.494 901 T N -0.090 114.545 114.554 0.136 0.000 2.802 901 T HA 0.119 4.469 4.350 -0.000 0.000 0.305 901 T C -1.753 173.014 174.700 0.111 0.000 1.053 901 T CA -1.385 60.779 62.100 0.107 0.000 1.058 901 T CB 0.969 69.894 68.868 0.096 0.000 0.988 901 T HN 0.387 nan 8.240 nan 0.000 0.539 902 P HA 0.018 nan 4.420 nan 0.000 0.216 902 P C 1.628 178.968 177.300 0.066 0.000 1.150 902 P CA 0.828 63.968 63.100 0.067 0.000 0.837 902 P CB -0.071 31.653 31.700 0.040 0.000 0.786 903 I N -0.300 120.309 120.570 0.064 0.000 2.226 903 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 903 I C 1.738 177.909 176.117 0.091 0.000 1.100 903 I CA 1.560 62.893 61.300 0.054 0.000 1.374 903 I CB -0.550 37.476 38.000 0.043 0.000 1.057 903 I HN -0.023 nan 8.210 nan 0.000 0.413 904 D N 0.548 121.047 120.400 0.164 0.000 2.183 904 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 904 D C 2.044 178.500 176.300 0.259 0.000 0.969 904 D CA 0.955 55.133 54.000 0.296 0.000 0.842 904 D CB -0.091 40.939 40.800 0.384 0.000 0.957 904 D HN 0.331 nan 8.370 nan 0.000 0.484 905 K N 1.242 121.748 120.400 0.177 0.000 2.057 905 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 905 K C 2.092 178.719 176.600 0.044 0.000 1.050 905 K CA 0.785 57.141 56.287 0.115 0.000 0.935 905 K CB 0.198 32.768 32.500 0.118 0.000 0.715 905 K HN -0.042 nan 8.250 nan 0.000 0.439 906 R N 0.477 121.007 120.500 0.049 0.000 2.115 906 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 906 R C 2.222 178.527 176.300 0.008 0.000 1.111 906 R CA 1.309 57.423 56.100 0.023 0.000 0.976 906 R CB -0.063 30.246 30.300 0.014 0.000 0.870 906 R HN 0.191 nan 8.270 nan 0.000 0.445 907 K N -0.032 120.380 120.400 0.021 0.000 2.103 907 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 907 K C 2.225 178.815 176.600 -0.016 0.000 1.052 907 K CA 1.046 57.340 56.287 0.011 0.000 0.945 907 K CB -0.214 32.291 32.500 0.008 0.000 0.722 907 K HN 0.169 nan 8.250 nan 0.000 0.443 908 C N 1.824 121.025 119.300 -0.165 0.000 2.450 908 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 908 C C 2.174 177.106 174.990 -0.096 0.000 1.335 908 C CA 0.742 59.515 59.018 -0.409 0.000 1.749 908 C CB -0.561 26.577 27.740 -1.003 0.000 1.963 908 C HN 0.418 nan 8.230 nan 0.000 0.501 909 E N -0.007 120.155 120.200 -0.063 0.000 2.106 909 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 909 E C 2.360 178.927 176.600 -0.056 0.000 0.984 909 E CA 0.949 57.321 56.400 -0.046 0.000 0.806 909 E CB -0.250 29.418 29.700 -0.052 0.000 0.750 909 E HN 0.617 nan 8.360 nan 0.000 0.458 910 R N 0.854 121.349 120.500 -0.008 0.000 2.073 910 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 910 R C 2.365 178.849 176.300 0.308 0.000 1.120 910 R CA 0.662 56.802 56.100 0.068 0.000 0.967 910 R CB -0.074 30.330 30.300 0.173 0.000 0.862 910 R HN 0.124 nan 8.270 nan 0.000 0.436 911 L N 0.649 122.010 121.223 0.231 0.000 2.012 911 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 911 L C 2.436 179.518 176.870 0.353 0.000 1.073 911 L CA 1.299 56.279 54.840 0.232 0.000 0.748 911 L CB -0.441 41.615 42.059 -0.004 0.000 0.891 911 L HN 0.286 nan 8.230 nan 0.000 0.431 912 L N -0.894 120.549 121.223 0.367 0.000 2.012 912 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 912 L C 2.583 179.730 176.870 0.462 0.000 1.073 912 L CA 1.002 56.114 54.840 0.453 0.000 0.748 912 L CB -0.487 41.787 42.059 0.359 0.000 0.891 912 L HN 0.248 nan 8.230 nan 0.000 0.431 913 L N -0.779 120.590 121.223 0.243 0.000 2.046 913 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 913 L C 2.308 179.453 176.870 0.458 0.000 1.077 913 L CA 1.776 56.687 54.840 0.119 0.000 0.747 913 L CB -0.619 41.097 42.059 -0.572 0.000 0.896 913 L HN 0.009 nan 8.230 nan 0.000 0.432 914 F N -0.853 119.424 119.950 0.546 0.000 2.095 914 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 914 F C 2.266 178.448 175.800 0.637 0.000 1.104 914 F CA 1.631 60.044 58.000 0.689 0.000 1.232 914 F CB -0.344 38.955 39.000 0.499 0.000 0.987 914 F HN 0.029 nan 8.300 nan 0.000 0.475 915 L N -1.918 119.735 121.223 0.716 0.000 2.056 915 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 915 L C 2.259 179.389 176.870 0.433 0.000 1.078 915 L CA 1.341 56.513 54.840 0.554 0.000 0.749 915 L CB -0.991 41.324 42.059 0.426 0.000 0.901 915 L HN 0.142 nan 8.230 nan 0.000 0.433 916 Y N -0.464 120.063 120.300 0.377 0.000 2.207 916 Y HA -0.299 4.251 4.550 -0.000 0.000 0.287 916 Y C 2.689 178.774 175.900 0.308 0.000 1.156 916 Y CA 1.386 59.663 58.100 0.295 0.000 1.182 916 Y CB -0.321 38.275 38.460 0.227 0.000 0.979 916 Y HN 0.249 nan 8.280 nan 0.000 0.521 917 C N -1.134 118.485 119.300 0.531 0.000 2.539 917 C HA -0.034 4.426 4.460 -0.000 0.000 0.268 917 C C 0.983 176.154 174.990 0.301 0.000 1.395 917 C CA -0.153 59.112 59.018 0.413 0.000 1.757 917 C CB -1.604 26.405 27.740 0.447 0.000 1.851 917 C HN 0.317 nan 8.230 nan 0.000 0.545 918 H N 1.851 121.059 119.070 0.229 0.000 2.580 918 H HA 0.092 4.647 4.556 -0.000 0.000 0.322 918 H C 1.181 176.556 175.328 0.078 0.000 1.082 918 H CA 0.444 56.531 56.048 0.066 0.000 1.383 918 H CB 0.799 30.523 29.762 -0.065 0.000 1.450 918 H HN 0.558 nan 8.280 nan 0.000 0.505 919 E N 3.791 124.022 120.200 0.052 0.000 2.209 919 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 919 E C 0.986 177.733 176.600 0.245 0.000 0.993 919 E CA 0.911 57.385 56.400 0.124 0.000 0.819 919 E CB 0.059 29.761 29.700 0.002 0.000 0.745 919 E HN 0.437 nan 8.360 nan 0.000 0.477 920 M N 1.531 121.416 119.600 0.475 0.000 2.659 920 M HA 0.036 4.515 4.480 -0.000 0.000 0.243 920 M C 1.746 178.251 176.300 0.343 0.000 1.111 920 M CA 0.874 56.365 55.300 0.318 0.000 1.070 920 M CB -0.426 32.313 32.600 0.232 0.000 1.525 920 M HN 0.268 nan 8.290 nan 0.000 0.517 921 S N -1.118 114.774 115.700 0.321 0.000 2.535 921 S HA 0.130 4.600 4.470 -0.000 0.000 0.214 921 S C 1.723 176.419 174.600 0.159 0.000 0.980 921 S CA -0.195 58.214 58.200 0.349 0.000 0.907 921 S CB -0.336 63.020 63.200 0.259 0.000 0.790 921 S HN 0.449 nan 8.310 nan 0.000 0.510 922 L N 1.220 122.481 121.223 0.064 0.000 2.051 922 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 922 L C 2.961 179.720 176.870 -0.185 0.000 1.076 922 L CA 1.660 56.484 54.840 -0.027 0.000 0.758 922 L CB -0.699 41.349 42.059 -0.018 0.000 0.890 922 L HN 0.545 nan 8.230 nan 0.000 0.433 923 A N -1.416 121.123 122.820 -0.468 0.000 2.235 923 A HA 0.004 4.324 4.320 -0.000 0.000 0.208 923 A C 1.231 178.323 177.584 -0.820 0.000 1.172 923 A CA 0.633 52.243 52.037 -0.712 0.000 0.786 923 A CB -0.377 18.059 19.000 -0.941 0.000 0.804 923 A HN 0.425 nan 8.150 nan 0.000 0.479 924 F N -1.240 118.694 119.950 -0.027 0.000 2.729 924 F HA 0.228 4.755 4.527 -0.000 0.000 0.315 924 F C 1.871 177.607 175.800 -0.107 0.000 1.102 924 F CA -0.344 57.615 58.000 -0.068 0.000 1.204 924 F CB -0.102 38.866 39.000 -0.053 0.000 1.052 924 F HN 0.158 nan 8.300 nan 0.000 0.551 925 Q N 0.085 119.890 119.800 0.009 0.000 2.137 925 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 925 Q C -0.042 175.984 176.000 0.043 0.000 0.960 925 Q CA 0.928 56.715 55.803 -0.027 0.000 0.847 925 Q CB 0.303 29.087 28.738 0.077 0.000 0.915 925 Q HN 0.235 nan 8.270 nan 0.000 0.448 926 D N -0.290 120.126 120.400 0.026 0.000 2.423 926 D HA 0.329 4.969 4.640 -0.000 0.000 0.235 926 D C -2.574 173.725 176.300 -0.002 0.000 1.011 926 D CA -1.816 52.201 54.000 0.028 0.000 0.963 926 D CB 1.327 42.143 40.800 0.027 0.000 1.349 926 D HN -0.243 nan 8.370 nan 0.000 0.508 927 P HA -0.024 nan 4.420 nan 0.000 0.265 927 P C -0.199 177.087 177.300 -0.023 0.000 1.187 927 P CA -0.110 63.008 63.100 0.030 0.000 0.766 927 P CB 0.513 32.248 31.700 0.058 0.000 0.820 928 V N 6.049 125.902 119.914 -0.103 0.000 2.599 928 V HA 0.032 4.152 4.120 -0.000 0.000 0.300 928 V C -1.662 174.385 176.094 -0.077 0.000 1.034 928 V CA -0.819 61.288 62.300 -0.322 0.000 1.115 928 V CB -0.228 30.947 31.823 -1.080 0.000 0.934 928 V HN 0.617 nan 8.190 nan 0.000 0.485 929 P HA 0.125 nan 4.420 nan 0.000 0.271 929 P C 0.866 178.217 177.300 0.084 0.000 1.233 929 P CA -0.169 62.930 63.100 -0.001 0.000 0.789 929 P CB 0.474 32.153 31.700 -0.035 0.000 0.951 930 L N 0.429 121.709 121.223 0.095 0.000 2.478 930 L HA -0.070 4.270 4.340 -0.000 0.000 0.223 930 L C 1.911 178.840 176.870 0.098 0.000 1.140 930 L CA 1.258 56.178 54.840 0.134 0.000 0.842 930 L CB -1.080 41.014 42.059 0.057 0.000 0.953 930 L HN 0.496 nan 8.230 nan 0.000 0.452 931 T N -3.430 111.156 114.554 0.053 0.000 3.085 931 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 931 T C 0.839 175.571 174.700 0.052 0.000 1.127 931 T CA -0.068 62.058 62.100 0.044 0.000 1.103 931 T CB -0.443 68.438 68.868 0.023 0.000 0.921 931 T HN -0.004 nan 8.240 nan 0.000 0.510 932 V N 4.090 124.027 119.914 0.037 0.000 2.415 932 V HA 0.210 4.330 4.120 -0.000 0.000 0.267 932 V C -2.155 174.021 176.094 0.138 0.000 1.042 932 V CA -1.963 60.370 62.300 0.054 0.000 1.000 932 V CB 0.246 32.012 31.823 -0.096 0.000 1.015 932 V HN 0.249 nan 8.190 nan 0.000 0.478 933 P HA -0.017 nan 4.420 nan 0.000 0.253 933 P C 0.253 177.711 177.300 0.264 0.000 1.159 933 P CA 0.615 63.832 63.100 0.195 0.000 0.779 933 P CB -0.020 31.780 31.700 0.168 0.000 0.745 934 D N 0.498 121.012 120.400 0.191 0.000 2.983 934 D HA -0.278 4.362 4.640 -0.000 0.000 0.225 934 D C 0.705 177.093 176.300 0.146 0.000 1.174 934 D CA 0.812 54.916 54.000 0.174 0.000 0.831 934 D CB -1.521 39.377 40.800 0.164 0.000 1.104 934 D HN 0.495 nan 8.370 nan 0.000 0.421 935 Y N -0.061 120.177 120.300 -0.102 0.000 2.128 935 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 935 Y C 1.992 177.607 175.900 -0.475 0.000 1.154 935 Y CA 1.896 59.665 58.100 -0.551 0.000 1.149 935 Y CB -0.314 37.614 38.460 -0.888 0.000 0.976 935 Y HN 0.144 nan 8.280 nan 0.000 0.505 936 Y N -0.111 120.178 120.300 -0.018 0.000 2.544 936 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 936 Y C 2.062 177.924 175.900 -0.063 0.000 1.141 936 Y CA 0.707 58.776 58.100 -0.051 0.000 1.299 936 Y CB -0.140 38.343 38.460 0.038 0.000 1.030 936 Y HN 0.052 nan 8.280 nan 0.000 0.543 937 K N -0.327 120.109 120.400 0.060 0.000 2.186 937 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 937 K C 1.559 178.155 176.600 -0.006 0.000 1.052 937 K CA 0.980 57.294 56.287 0.044 0.000 0.965 937 K CB 0.102 32.637 32.500 0.059 0.000 0.746 937 K HN 0.317 nan 8.250 nan 0.000 0.457 938 I N 0.871 121.404 120.570 -0.062 0.000 2.364 938 I HA -0.074 4.096 4.170 -0.000 0.000 0.241 938 I C 0.668 176.693 176.117 -0.154 0.000 1.082 938 I CA 0.191 61.449 61.300 -0.070 0.000 1.401 938 I CB 0.154 38.165 38.000 0.019 0.000 1.126 938 I HN -0.030 nan 8.210 nan 0.000 0.429 939 I N 3.107 123.455 120.570 -0.370 0.000 2.483 939 I HA -0.052 4.118 4.170 -0.000 0.000 0.291 939 I C 1.475 177.482 176.117 -0.184 0.000 1.112 939 I CA 0.641 61.716 61.300 -0.373 0.000 1.350 939 I CB 0.407 37.927 38.000 -0.799 0.000 1.419 939 I HN 0.295 nan 8.210 nan 0.000 0.523 940 K N 6.338 126.685 120.400 -0.088 0.000 2.057 940 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 940 K C 0.138 176.738 176.600 0.001 0.000 1.050 940 K CA 1.309 57.580 56.287 -0.027 0.000 0.935 940 K CB 0.216 32.705 32.500 -0.018 0.000 0.715 940 K HN 0.592 nan 8.250 nan 0.000 0.439 941 N N 1.842 120.537 118.700 -0.009 0.000 2.851 941 N HA 0.257 4.997 4.740 -0.000 0.000 0.248 941 N C -2.757 172.769 175.510 0.026 0.000 1.221 941 N CA -1.591 51.468 53.050 0.016 0.000 0.847 941 N CB 1.803 40.293 38.487 0.005 0.000 1.150 941 N HN 0.057 nan 8.380 nan 0.000 0.507 942 P HA 0.136 nan 4.420 nan 0.000 0.269 942 P C -0.663 176.685 177.300 0.080 0.000 1.217 942 P CA -0.208 62.973 63.100 0.135 0.000 0.783 942 P CB 0.610 32.508 31.700 0.330 0.000 0.898 943 M N 1.841 121.476 119.600 0.058 0.000 2.490 943 M HA 0.383 4.862 4.480 -0.000 0.000 0.286 943 M C -2.292 173.990 176.300 -0.030 0.000 1.185 943 M CA -0.393 54.900 55.300 -0.012 0.000 0.912 943 M CB 1.834 34.390 32.600 -0.074 0.000 1.744 943 M HN 0.508 nan 8.290 nan 0.000 0.494 944 D N 2.936 123.301 120.400 -0.059 0.000 2.615 944 D HA 0.310 4.950 4.640 -0.000 0.000 0.267 944 D C -0.123 176.110 176.300 -0.111 0.000 1.236 944 D CA -0.576 53.390 54.000 -0.056 0.000 0.839 944 D CB 0.746 41.546 40.800 0.001 0.000 1.380 944 D HN 0.688 nan 8.370 nan 0.000 0.433 945 L N 0.514 121.662 121.223 -0.125 0.000 2.083 945 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 945 L C 2.664 179.538 176.870 0.007 0.000 1.083 945 L CA 1.907 56.645 54.840 -0.171 0.000 0.752 945 L CB -0.600 41.198 42.059 -0.435 0.000 0.899 945 L HN 0.554 nan 8.230 nan 0.000 0.433 946 S N -1.463 114.290 115.700 0.088 0.000 2.402 946 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 946 S C 1.901 176.540 174.600 0.066 0.000 1.021 946 S CA 1.536 59.828 58.200 0.154 0.000 0.974 946 S CB -0.557 62.724 63.200 0.135 0.000 0.800 946 S HN 0.356 nan 8.310 nan 0.000 0.484 947 T N 2.590 117.155 114.554 0.018 0.000 2.812 947 T HA 0.199 4.549 4.350 -0.000 0.000 0.264 947 T C 1.717 176.417 174.700 -0.000 0.000 1.042 947 T CA 1.326 63.426 62.100 -0.000 0.000 1.140 947 T CB -0.386 68.475 68.868 -0.012 0.000 0.870 947 T HN 0.412 nan 8.240 nan 0.000 0.445 948 I N 0.984 121.535 120.570 -0.032 0.000 2.252 948 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 948 I C 2.618 178.780 176.117 0.075 0.000 1.102 948 I CA 1.205 62.504 61.300 -0.003 0.000 1.385 948 I CB -0.333 37.476 38.000 -0.318 0.000 1.064 948 I HN 0.183 nan 8.210 nan 0.000 0.414 949 K N 1.620 122.058 120.400 0.065 0.000 2.063 949 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 949 K C 2.243 178.880 176.600 0.062 0.000 1.048 949 K CA 1.709 58.052 56.287 0.094 0.000 0.928 949 K CB -0.045 32.542 32.500 0.144 0.000 0.713 949 K HN 0.149 nan 8.250 nan 0.000 0.442 950 K N 0.288 120.712 120.400 0.041 0.000 2.103 950 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 950 K C 2.129 178.725 176.600 -0.007 0.000 1.052 950 K CA 0.960 57.255 56.287 0.012 0.000 0.945 950 K CB 0.089 32.589 32.500 0.000 0.000 0.722 950 K HN 0.025 nan 8.250 nan 0.000 0.443 951 R N 0.334 120.817 120.500 -0.027 0.000 2.148 951 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 951 R C 2.161 178.407 176.300 -0.091 0.000 1.103 951 R CA 0.816 56.824 56.100 -0.154 0.000 0.983 951 R CB -0.154 29.932 30.300 -0.357 0.000 0.874 951 R HN 0.157 nan 8.270 nan 0.000 0.451 952 L N 0.561 121.861 121.223 0.127 0.000 2.179 952 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 952 L C 2.106 179.045 176.870 0.114 0.000 1.096 952 L CA 1.695 56.670 54.840 0.225 0.000 0.779 952 L CB -0.324 41.862 42.059 0.211 0.000 0.922 952 L HN 0.160 nan 8.230 nan 0.000 0.443 953 Q N 0.531 120.368 119.800 0.062 0.000 2.311 953 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 953 Q C 0.050 176.062 176.000 0.019 0.000 0.954 953 Q CA 0.305 56.131 55.803 0.038 0.000 0.885 953 Q CB -0.011 28.740 28.738 0.021 0.000 0.963 953 Q HN 0.586 nan 8.270 nan 0.000 0.471 954 E N 1.894 122.099 120.200 0.007 0.000 2.415 954 E HA -0.078 4.272 4.350 -0.000 0.000 0.263 954 E C 0.355 176.958 176.600 0.005 0.000 0.995 954 E CA -0.215 56.181 56.400 -0.006 0.000 0.915 954 E CB 0.636 30.326 29.700 -0.016 0.000 0.951 954 E HN 0.167 nan 8.360 nan 0.000 0.449 955 D N 1.757 122.128 120.400 -0.047 0.000 2.157 955 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 955 D C -0.010 176.258 176.300 -0.053 0.000 1.004 955 D CA 1.682 55.605 54.000 -0.128 0.000 0.854 955 D CB -0.012 40.611 40.800 -0.295 0.000 0.936 955 D HN 0.529 nan 8.370 nan 0.000 0.446 956 Y N 0.367 120.666 120.300 -0.001 0.000 2.919 956 Y HA 0.237 4.786 4.550 -0.000 0.000 0.341 956 Y C 0.501 176.387 175.900 -0.023 0.000 1.045 956 Y CA -0.983 57.115 58.100 -0.002 0.000 1.218 956 Y CB 1.010 39.467 38.460 -0.005 0.000 1.137 956 Y HN -0.199 nan 8.280 nan 0.000 0.577 957 S N 2.698 118.485 115.700 0.145 0.000 2.584 957 S HA 0.070 4.540 4.470 -0.000 0.000 0.270 957 S C 1.192 175.779 174.600 -0.023 0.000 1.346 957 S CA -0.638 57.569 58.200 0.012 0.000 1.018 957 S CB 0.573 63.804 63.200 0.051 0.000 0.899 957 S HN 0.803 nan 8.310 nan 0.000 0.542 958 M N 1.840 121.335 119.600 -0.176 0.000 2.495 958 M HA 0.285 4.765 4.480 -0.000 0.000 0.237 958 M C -1.079 175.225 176.300 0.007 0.000 1.131 958 M CA 0.008 55.239 55.300 -0.114 0.000 1.032 958 M CB -0.144 32.356 32.600 -0.166 0.000 1.513 958 M HN 0.400 nan 8.290 nan 0.000 0.488 959 Y N 2.071 122.424 120.300 0.088 0.000 2.404 959 Y HA 0.359 4.909 4.550 -0.000 0.000 0.344 959 Y C 1.357 177.316 175.900 0.098 0.000 0.970 959 Y CA -1.329 56.840 58.100 0.114 0.000 1.180 959 Y CB 0.859 39.446 38.460 0.211 0.000 1.138 959 Y HN 0.328 nan 8.280 nan 0.000 0.510 960 S N 1.719 117.546 115.700 0.213 0.000 2.497 960 S HA 0.235 4.705 4.470 -0.000 0.000 0.218 960 S C 0.109 174.766 174.600 0.096 0.000 1.023 960 S CA -0.177 58.099 58.200 0.127 0.000 0.913 960 S CB 0.123 63.364 63.200 0.069 0.000 0.800 960 S HN 0.601 nan 8.310 nan 0.000 0.505 961 K N -0.536 119.897 120.400 0.056 0.000 2.533 961 K HA 0.612 4.932 4.320 -0.000 0.000 0.272 961 K C -3.053 173.409 176.600 -0.230 0.000 0.985 961 K CA -2.054 54.212 56.287 -0.036 0.000 0.876 961 K CB 0.642 33.103 32.500 -0.064 0.000 1.452 961 K HN -0.351 nan 8.250 nan 0.000 0.439 962 P HA -0.209 nan 4.420 nan 0.000 0.215 962 P C 0.320 176.947 177.300 -1.123 0.000 1.157 962 P CA 1.470 63.940 63.100 -1.052 0.000 0.874 962 P CB 0.119 31.363 31.700 -0.761 0.000 0.790 963 E N -0.826 119.028 120.200 -0.577 0.000 2.267 963 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 963 E C 1.605 178.026 176.600 -0.298 0.000 0.998 963 E CA 1.081 57.255 56.400 -0.377 0.000 0.830 963 E CB -0.702 28.866 29.700 -0.220 0.000 0.751 963 E HN 0.337 nan 8.360 nan 0.000 0.491 964 D N -0.287 119.931 120.400 -0.302 0.000 2.097 964 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 964 D C 1.761 177.950 176.300 -0.184 0.000 0.984 964 D CA 0.957 54.890 54.000 -0.112 0.000 0.826 964 D CB -0.233 40.620 40.800 0.088 0.000 0.973 964 D HN 0.365 nan 8.370 nan 0.000 0.460 965 F N 0.180 119.883 119.950 -0.412 0.000 2.367 965 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 965 F C 2.051 177.835 175.800 -0.026 0.000 1.094 965 F CA 0.090 57.724 58.000 -0.610 0.000 1.409 965 F CB -1.123 37.383 39.000 -0.822 0.000 1.064 965 F HN -0.240 nan 8.300 nan 0.000 0.528 966 V N 1.454 121.428 119.914 0.100 0.000 2.343 966 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 966 V C 2.941 179.175 176.094 0.235 0.000 1.051 966 V CA 1.839 64.357 62.300 0.362 0.000 1.036 966 V CB -1.353 30.516 31.823 0.077 0.000 0.654 966 V HN 0.549 nan 8.190 nan 0.000 0.451 967 A N -0.400 122.461 122.820 0.069 0.000 1.933 967 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 967 A C 2.002 179.597 177.584 0.018 0.000 1.175 967 A CA 2.066 54.129 52.037 0.044 0.000 0.628 967 A CB -0.553 18.457 19.000 0.017 0.000 0.814 967 A HN 0.537 nan 8.150 nan 0.000 0.444 968 D N -1.126 119.275 120.400 0.002 0.000 2.144 968 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 968 D C 1.561 177.712 176.300 -0.249 0.000 0.978 968 D CA 0.887 54.830 54.000 -0.095 0.000 0.833 968 D CB -0.349 40.408 40.800 -0.071 0.000 0.961 968 D HN 0.443 nan 8.370 nan 0.000 0.470 969 F N 1.249 121.052 119.950 -0.245 0.000 2.102 969 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 969 F C 2.505 177.859 175.800 -0.743 0.000 1.105 969 F CA 1.099 58.746 58.000 -0.587 0.000 1.239 969 F CB -0.189 38.303 39.000 -0.847 0.000 0.991 969 F HN -0.152 nan 8.300 nan 0.000 0.474 970 R N -0.423 119.990 120.500 -0.144 0.000 2.148 970 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 970 R C 2.064 178.298 176.300 -0.111 0.000 1.103 970 R CA 0.877 56.971 56.100 -0.009 0.000 0.983 970 R CB -0.654 29.730 30.300 0.140 0.000 0.874 970 R HN 0.233 nan 8.270 nan 0.000 0.451 971 L N 1.214 122.348 121.223 -0.149 0.000 2.131 971 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 971 L C 1.845 178.601 176.870 -0.190 0.000 1.092 971 L CA 1.556 56.325 54.840 -0.119 0.000 0.759 971 L CB -0.212 41.794 42.059 -0.089 0.000 0.903 971 L HN 0.110 nan 8.230 nan 0.000 0.435 972 I N -1.317 119.017 120.570 -0.394 0.000 2.179 972 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 972 I C 2.064 177.907 176.117 -0.457 0.000 1.088 972 I CA 1.314 62.327 61.300 -0.478 0.000 1.357 972 I CB -0.409 37.139 38.000 -0.753 0.000 1.051 972 I HN 0.169 nan 8.210 nan 0.000 0.409 973 F N 0.739 120.568 119.950 -0.201 0.000 2.259 973 F HA -0.122 4.404 4.527 -0.000 0.000 0.298 973 F C 2.629 178.381 175.800 -0.079 0.000 1.088 973 F CA 0.811 58.696 58.000 -0.192 0.000 1.358 973 F CB -1.083 37.825 39.000 -0.152 0.000 1.040 973 F HN 0.074 nan 8.300 nan 0.000 0.505 974 Q N 0.343 120.189 119.800 0.076 0.000 2.020 974 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 974 Q C 2.021 178.057 176.000 0.060 0.000 0.982 974 Q CA 1.508 57.349 55.803 0.063 0.000 0.838 974 Q CB -0.298 28.458 28.738 0.031 0.000 0.899 974 Q HN 0.350 nan 8.270 nan 0.000 0.423 975 N N 0.421 119.144 118.700 0.038 0.000 2.166 975 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 975 N C 1.889 177.505 175.510 0.177 0.000 1.019 975 N CA 1.025 54.118 53.050 0.072 0.000 0.856 975 N CB -0.791 37.734 38.487 0.064 0.000 0.993 975 N HN 0.296 nan 8.380 nan 0.000 0.426 976 C N 1.110 120.520 119.300 0.182 0.000 2.432 976 C HA 0.051 4.511 4.460 -0.000 0.000 0.277 976 C C 2.776 177.909 174.990 0.237 0.000 1.249 976 C CA 1.261 60.448 59.018 0.282 0.000 1.725 976 C CB -1.194 26.680 27.740 0.224 0.000 2.028 976 C HN 0.470 nan 8.230 nan 0.000 0.477 977 A N -0.459 122.456 122.820 0.158 0.000 1.930 977 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 977 A C 2.232 179.874 177.584 0.097 0.000 1.175 977 A CA 1.738 53.844 52.037 0.115 0.000 0.627 977 A CB -0.812 18.239 19.000 0.085 0.000 0.815 977 A HN 0.810 nan 8.150 nan 0.000 0.443 978 E N -1.633 118.630 120.200 0.104 0.000 2.107 978 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 978 E C 1.675 178.335 176.600 0.100 0.000 0.982 978 E CA 1.116 57.563 56.400 0.078 0.000 0.809 978 E CB -0.150 29.585 29.700 0.058 0.000 0.756 978 E HN 0.625 nan 8.360 nan 0.000 0.459 979 F N 1.321 121.282 119.950 0.019 0.000 2.220 979 F HA 0.131 4.658 4.527 -0.000 0.000 0.290 979 F C 0.814 176.654 175.800 0.066 0.000 1.080 979 F CA 0.318 58.334 58.000 0.027 0.000 1.318 979 F CB 0.161 39.196 39.000 0.059 0.000 1.063 979 F HN -0.188 nan 8.300 nan 0.000 0.498 980 N N 2.181 120.927 118.700 0.078 0.000 2.530 980 N HA 0.006 4.746 4.740 -0.000 0.000 0.277 980 N C -0.475 175.000 175.510 -0.058 0.000 1.168 980 N CA -0.179 52.860 53.050 -0.018 0.000 0.979 980 N CB 0.487 39.083 38.487 0.182 0.000 1.141 980 N HN 0.187 nan 8.380 nan 0.000 0.459 981 E N 1.798 121.948 120.200 -0.083 0.000 2.415 981 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 981 E C -2.062 174.533 176.600 -0.009 0.000 0.995 981 E CA -1.319 55.048 56.400 -0.056 0.000 0.915 981 E CB 0.047 29.714 29.700 -0.054 0.000 0.951 981 E HN 0.245 nan 8.360 nan 0.000 0.449 982 P HA -0.071 nan 4.420 nan 0.000 0.262 982 P C -0.337 176.971 177.300 0.013 0.000 1.182 982 P CA 0.544 63.650 63.100 0.010 0.000 0.761 982 P CB 0.394 32.096 31.700 0.003 0.000 0.795 983 D N -0.662 119.753 120.400 0.024 0.000 3.077 983 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 983 D C 0.099 176.415 176.300 0.027 0.000 1.125 983 D CA 1.358 55.372 54.000 0.025 0.000 0.970 983 D CB -1.570 39.239 40.800 0.016 0.000 1.110 983 D HN 0.538 nan 8.370 nan 0.000 0.419 984 S N -0.648 115.071 115.700 0.032 0.000 2.645 984 S HA 0.308 4.777 4.470 -0.000 0.000 0.266 984 S C 1.345 175.975 174.600 0.050 0.000 1.258 984 S CA -0.361 57.859 58.200 0.033 0.000 0.990 984 S CB 2.650 65.867 63.200 0.029 0.000 0.967 984 S HN 0.174 nan 8.310 nan 0.000 0.556 985 E N 0.009 120.236 120.200 0.044 0.000 2.033 985 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 985 E C 1.789 178.436 176.600 0.078 0.000 1.011 985 E CA 1.798 58.228 56.400 0.050 0.000 0.815 985 E CB -0.346 29.373 29.700 0.032 0.000 0.755 985 E HN 0.562 nan 8.360 nan 0.000 0.451 986 V N 1.354 121.319 119.914 0.084 0.000 2.343 986 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 986 V C 2.525 178.760 176.094 0.236 0.000 1.051 986 V CA 1.786 64.167 62.300 0.135 0.000 1.036 986 V CB -0.952 30.941 31.823 0.116 0.000 0.654 986 V HN 0.436 nan 8.190 nan 0.000 0.451 987 A N 0.699 123.623 122.820 0.173 0.000 1.883 987 A HA -0.265 4.054 4.320 -0.000 0.000 0.217 987 A C 2.088 179.757 177.584 0.141 0.000 1.186 987 A CA 2.263 54.395 52.037 0.159 0.000 0.624 987 A CB -0.724 18.335 19.000 0.098 0.000 0.822 987 A HN 0.596 nan 8.150 nan 0.000 0.444 988 N N 0.291 119.058 118.700 0.112 0.000 2.188 988 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 988 N C 1.882 177.461 175.510 0.115 0.000 1.018 988 N CA 1.462 54.566 53.050 0.089 0.000 0.858 988 N CB -0.603 37.925 38.487 0.068 0.000 0.989 988 N HN 0.489 nan 8.380 nan 0.000 0.426 989 A N 0.856 123.780 122.820 0.173 0.000 1.877 989 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 989 A C 2.410 180.158 177.584 0.274 0.000 1.186 989 A CA 1.964 54.143 52.037 0.237 0.000 0.620 989 A CB -1.278 17.894 19.000 0.288 0.000 0.822 989 A HN 0.341 nan 8.150 nan 0.000 0.443 990 G N 0.301 109.297 108.800 0.325 0.000 2.491 990 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 990 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 990 G C 1.425 176.307 174.900 -0.030 0.000 1.180 990 G CA 1.231 46.398 45.100 0.112 0.000 0.774 990 G HN 0.369 nan 8.290 nan 0.000 0.562 991 I N 1.021 121.591 120.570 0.001 0.000 2.163 991 I HA -0.162 4.007 4.170 -0.000 0.000 0.243 991 I C 2.652 178.707 176.117 -0.104 0.000 1.085 991 I CA 1.477 62.739 61.300 -0.063 0.000 1.347 991 I CB -0.996 37.000 38.000 -0.008 0.000 1.044 991 I HN 0.244 nan 8.210 nan 0.000 0.408 992 K N 0.254 120.630 120.400 -0.038 0.000 2.026 992 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 992 K C 2.118 178.647 176.600 -0.119 0.000 1.048 992 K CA 1.043 57.308 56.287 -0.038 0.000 0.929 992 K CB -0.349 32.168 32.500 0.029 0.000 0.713 992 K HN 0.102 nan 8.250 nan 0.000 0.439 993 L N 1.947 123.081 121.223 -0.148 0.000 2.083 993 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 993 L C 2.304 178.981 176.870 -0.322 0.000 1.083 993 L CA 1.722 56.459 54.840 -0.171 0.000 0.752 993 L CB -0.343 41.745 42.059 0.049 0.000 0.899 993 L HN 0.205 nan 8.230 nan 0.000 0.433 994 E N -0.961 118.758 120.200 -0.800 0.000 2.077 994 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 994 E C 1.744 178.086 176.600 -0.430 0.000 0.989 994 E CA 1.286 56.906 56.400 -1.301 0.000 0.800 994 E CB -0.025 28.925 29.700 -1.250 0.000 0.746 994 E HN 0.537 nan 8.360 nan 0.000 0.452 995 N N -0.107 118.452 118.700 -0.236 0.000 2.188 995 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 995 N C 1.558 177.050 175.510 -0.029 0.000 1.018 995 N CA 1.013 54.004 53.050 -0.099 0.000 0.858 995 N CB -0.579 37.878 38.487 -0.050 0.000 0.989 995 N HN 0.307 nan 8.380 nan 0.000 0.426 996 Y N 0.752 120.972 120.300 -0.133 0.000 2.145 996 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 996 Y C 2.256 178.115 175.900 -0.070 0.000 1.145 996 Y CA 1.199 59.251 58.100 -0.082 0.000 1.148 996 Y CB -0.716 37.681 38.460 -0.106 0.000 0.981 996 Y HN 0.005 nan 8.280 nan 0.000 0.507 997 F N 1.265 121.128 119.950 -0.145 0.000 2.095 997 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 997 F C 2.173 177.846 175.800 -0.213 0.000 1.104 997 F CA 2.172 60.062 58.000 -0.183 0.000 1.232 997 F CB -0.479 38.517 39.000 -0.006 0.000 0.987 997 F HN 0.018 nan 8.300 nan 0.000 0.475 998 E N 0.340 120.369 120.200 -0.284 0.000 2.118 998 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 998 E C 2.086 178.472 176.600 -0.355 0.000 0.992 998 E CA 1.532 57.726 56.400 -0.343 0.000 0.804 998 E CB -0.518 29.103 29.700 -0.131 0.000 0.741 998 E HN 0.551 nan 8.360 nan 0.000 0.458 999 E N 0.820 120.835 120.200 -0.308 0.000 2.106 999 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 999 E C 2.152 178.518 176.600 -0.390 0.000 0.984 999 E CA 0.621 56.849 56.400 -0.287 0.000 0.806 999 E CB -0.227 29.335 29.700 -0.230 0.000 0.750 999 E HN 0.188 nan 8.360 nan 0.000 0.458 1000 L N -0.188 120.701 121.223 -0.557 0.000 2.093 1000 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 1000 L C 2.316 178.900 176.870 -0.476 0.000 1.085 1000 L CA 0.488 54.960 54.840 -0.613 0.000 0.755 1000 L CB -0.362 41.242 42.059 -0.758 0.000 0.904 1000 L HN 0.243 nan 8.230 nan 0.000 0.435 1001 L N 0.047 120.935 121.223 -0.559 0.000 2.131 1001 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 1001 L C 2.428 179.189 176.870 -0.182 0.000 1.092 1001 L CA 1.752 56.357 54.840 -0.392 0.000 0.759 1001 L CB -0.429 41.272 42.059 -0.597 0.000 0.903 1001 L HN 0.108 nan 8.230 nan 0.000 0.435 1002 K N -0.973 119.299 120.400 -0.213 0.000 2.211 1002 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 1002 K C 1.686 178.213 176.600 -0.123 0.000 1.050 1002 K CA 1.177 57.385 56.287 -0.132 0.000 0.945 1002 K CB -0.156 32.264 32.500 -0.133 0.000 0.732 1002 K HN 0.319 nan 8.250 nan 0.000 0.451 1003 N N 0.767 119.360 118.700 -0.178 0.000 2.250 1003 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 1003 N C 1.557 176.969 175.510 -0.163 0.000 1.017 1003 N CA 0.868 53.818 53.050 -0.166 0.000 0.866 1003 N CB 0.050 38.407 38.487 -0.217 0.000 0.985 1003 N HN 0.091 nan 8.380 nan 0.000 0.429 1004 L N -1.520 119.584 121.223 -0.199 0.000 2.375 1004 L HA 0.095 4.435 4.340 -0.000 0.000 0.215 1004 L C -0.154 176.421 176.870 -0.491 0.000 1.108 1004 L CA 0.543 55.196 54.840 -0.311 0.000 0.830 1004 L CB 0.119 41.985 42.059 -0.322 0.000 0.959 1004 L HN 0.111 nan 8.230 nan 0.000 0.457 1005 Y N 0.694 120.950 120.300 -0.073 0.000 2.511 1005 Y HA 0.304 4.854 4.550 -0.000 0.000 0.356 1005 Y C -1.803 174.059 175.900 -0.062 0.000 1.002 1005 Y CA -2.418 55.651 58.100 -0.053 0.000 1.127 1005 Y CB -0.050 38.378 38.460 -0.053 0.000 1.137 1005 Y HN 0.015 nan 8.280 nan 0.000 0.652 1006 P HA 0.000 nan 4.420 nan 0.000 0.216 1006 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1006 P CB 0.000 31.685 31.700 -0.024 0.000 0.726