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 2xgf_1_C DATA FIRST_RESID 811 DATA SEQUENCE SSYPIGAPIP WPSDSVPAGF ALMEGQTFDK SAYPKLAVAY PSGVIPDMRG DATA SEQUENCE QTIKGKPSGR AVLSAEADGV KAHSHSASAS STDLGTKTTS SFDYGTKGTN DATA SEQUENCE STGGHTHSGS GSTSTNGEHS HYIEAWNGTG VGGNKMSSYA ISYRAGGSNT DATA SEQUENCE NAAGNHSHTF SFGTSSAGDH SHSVGIGAHT HTVAIGSHGH TITVNSTGNT DATA SEQUENCE ENTVKNIAFN YIVRLA 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 811 S HA 0.000 nan 4.470 nan 0.000 0.327 811 S C 0.000 174.626 174.600 0.044 0.000 1.055 811 S CA 0.000 58.219 58.200 0.031 0.000 1.107 811 S CB 0.000 63.214 63.200 0.023 0.000 0.593 812 S N 3.475 119.219 115.700 0.073 0.000 2.470 812 S HA 0.161 4.631 4.470 0.001 0.000 0.225 812 S C 0.270 174.970 174.600 0.166 0.000 1.006 812 S CA 0.280 58.536 58.200 0.094 0.000 0.934 812 S CB -0.164 63.089 63.200 0.088 0.000 0.778 812 S HN 0.804 nan 8.310 nan 0.000 0.517 813 Y N 3.037 123.351 120.300 0.023 0.000 2.349 813 Y HA 0.521 5.073 4.550 0.004 0.000 0.324 813 Y C -2.707 173.205 175.900 0.021 0.000 1.005 813 Y CA -2.414 55.703 58.100 0.028 0.000 1.240 813 Y CB 1.488 39.977 38.460 0.048 0.000 1.117 813 Y HN 0.136 nan 8.280 nan 0.000 0.463 814 P HA 0.218 nan 4.420 nan 0.000 0.274 814 P C -0.244 176.994 177.300 -0.104 0.000 1.231 814 P CA -0.100 62.928 63.100 -0.119 0.000 0.790 814 P CB 1.467 33.075 31.700 -0.154 0.000 0.951 815 I N 1.035 121.572 120.570 -0.055 0.000 2.668 815 I HA 0.140 4.311 4.170 0.001 0.000 0.285 815 I C 1.652 177.732 176.117 -0.063 0.000 1.168 815 I CA 1.469 62.745 61.300 -0.041 0.000 1.424 815 I CB -0.361 37.609 38.000 -0.051 0.000 1.377 815 I HN 0.820 nan 8.210 nan 0.000 0.560 816 G N 4.364 113.163 108.800 -0.001 0.000 2.238 816 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 816 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 816 G C 0.375 175.317 174.900 0.069 0.000 0.996 816 G CA -0.129 45.010 45.100 0.065 0.000 0.632 816 G HN 0.945 nan 8.290 nan 0.000 0.503 817 A N 2.330 125.132 122.820 -0.029 0.000 2.450 817 A HA 0.643 4.964 4.320 0.001 0.000 0.255 817 A C -1.380 176.353 177.584 0.247 0.000 1.096 817 A CA -0.502 51.513 52.037 -0.037 0.000 0.778 817 A CB 0.224 18.926 19.000 -0.497 0.000 1.031 817 A HN 0.273 nan 8.150 nan 0.000 0.494 818 P HA 0.357 nan 4.420 nan 0.000 0.275 818 P C -0.844 176.719 177.300 0.440 0.000 1.227 818 P CA 0.222 63.485 63.100 0.271 0.000 0.781 818 P CB 0.729 32.434 31.700 0.007 0.000 0.906 819 I N 4.413 125.241 120.570 0.430 0.000 2.418 819 I HA 0.286 4.457 4.170 0.001 0.000 0.287 819 I C -2.297 173.961 176.117 0.235 0.000 1.008 819 I CA -2.879 58.575 61.300 0.256 0.000 1.104 819 I CB 2.496 40.563 38.000 0.113 0.000 1.264 819 I HN 0.097 nan 8.210 nan 0.000 0.438 820 P HA 0.015 nan 4.420 nan 0.000 0.281 820 P C -1.152 176.191 177.300 0.071 0.000 1.286 820 P CA -0.099 62.831 63.100 -0.282 0.000 0.772 820 P CB 0.505 31.805 31.700 -0.665 0.000 0.862 821 W N 8.025 129.317 121.300 -0.014 0.000 2.475 821 W HA 0.293 4.954 4.660 0.002 0.000 0.317 821 W C -2.029 174.549 176.519 0.099 0.000 1.046 821 W CA -3.011 54.347 57.345 0.021 0.000 1.215 821 W CB 2.768 32.181 29.460 -0.078 0.000 1.335 821 W HN 0.315 nan 8.180 nan 0.000 0.471 822 P HA -0.006 nan 4.420 nan 0.000 0.255 822 P C 0.017 176.941 177.300 -0.628 0.000 1.301 822 P CA 0.459 63.200 63.100 -0.599 0.000 0.817 822 P CB 0.643 32.033 31.700 -0.516 0.000 1.259 823 S N -0.360 114.914 115.700 -0.710 0.000 2.548 823 S HA 0.344 4.815 4.470 0.001 0.000 0.286 823 S C 0.514 175.092 174.600 -0.036 0.000 1.098 823 S CA -0.555 57.432 58.200 -0.355 0.000 0.930 823 S CB 1.301 64.299 63.200 -0.336 0.000 1.070 823 S HN -0.273 nan 8.310 nan 0.000 0.480 824 D N 1.778 122.176 120.400 -0.005 0.000 2.347 824 D HA 0.093 4.734 4.640 0.001 0.000 0.215 824 D C -0.055 176.314 176.300 0.115 0.000 0.976 824 D CA 0.664 54.698 54.000 0.057 0.000 0.884 824 D CB 0.131 40.939 40.800 0.013 0.000 0.915 824 D HN 0.381 nan 8.370 nan 0.000 0.526 825 S N 0.837 116.631 115.700 0.158 0.000 2.409 825 S HA 0.238 4.709 4.470 0.001 0.000 0.308 825 S C 0.245 175.015 174.600 0.284 0.000 1.080 825 S CA -0.552 57.755 58.200 0.179 0.000 1.081 825 S CB 1.542 64.828 63.200 0.143 0.000 1.009 825 S HN -0.124 nan 8.310 nan 0.000 0.502 826 V N 5.990 125.982 119.914 0.129 0.000 2.555 826 V HA 0.185 4.306 4.120 0.001 0.000 0.286 826 V C -1.758 174.242 176.094 -0.157 0.000 1.044 826 V CA -1.597 60.656 62.300 -0.077 0.000 1.026 826 V CB 0.055 31.851 31.823 -0.046 0.000 0.981 826 V HN 0.585 nan 8.190 nan 0.000 0.480 827 P HA 0.266 nan 4.420 nan 0.000 0.269 827 P C -0.347 176.966 177.300 0.021 0.000 1.215 827 P CA -0.230 62.725 63.100 -0.242 0.000 0.780 827 P CB 0.427 31.802 31.700 -0.542 0.000 0.898 828 A N 1.743 124.599 122.820 0.060 0.000 2.498 828 A HA 0.441 4.762 4.320 0.001 0.000 0.239 828 A C 1.417 179.061 177.584 0.100 0.000 1.068 828 A CA 0.608 52.688 52.037 0.071 0.000 0.766 828 A CB -1.172 17.852 19.000 0.039 0.000 1.003 828 A HN 0.954 nan 8.150 nan 0.000 0.497 829 G N 0.038 108.832 108.800 -0.009 0.000 2.157 829 G HA2 -0.180 3.780 3.960 0.001 0.000 0.248 829 G HA3 -0.180 3.780 3.960 0.001 0.000 0.248 829 G C -0.163 174.434 174.900 -0.505 0.000 0.979 829 G CA 0.439 45.407 45.100 -0.219 0.000 0.650 829 G HN 0.822 nan 8.290 nan 0.000 0.529 830 F N 0.067 119.928 119.950 -0.149 0.000 2.620 830 F HA 0.858 5.386 4.527 0.001 0.000 0.320 830 F C 0.294 176.005 175.800 -0.148 0.000 1.069 830 F CA -0.558 57.342 58.000 -0.167 0.000 0.953 830 F CB 2.175 41.048 39.000 -0.212 0.000 1.322 830 F HN 0.479 nan 8.300 nan 0.000 0.479 831 A N 1.318 124.176 122.820 0.064 0.000 2.486 831 A HA 0.728 5.049 4.320 0.001 0.000 0.300 831 A C -1.292 176.313 177.584 0.034 0.000 1.048 831 A CA -0.736 51.306 52.037 0.007 0.000 0.696 831 A CB 1.075 20.035 19.000 -0.068 0.000 1.278 831 A HN 0.758 nan 8.150 nan 0.000 0.405 832 L N 2.061 123.308 121.223 0.040 0.000 2.525 832 L HA 0.059 4.400 4.340 0.001 0.000 0.278 832 L C 0.505 177.403 176.870 0.047 0.000 1.218 832 L CA 0.644 55.522 54.840 0.064 0.000 0.878 832 L CB 0.272 42.370 42.059 0.065 0.000 1.127 832 L HN 0.694 nan 8.230 nan 0.000 0.492 833 M N 4.615 124.258 119.600 0.072 0.000 2.557 833 M HA 0.099 4.580 4.480 0.001 0.000 0.328 833 M C 0.326 176.645 176.300 0.032 0.000 1.423 833 M CA 0.553 55.870 55.300 0.028 0.000 1.418 833 M CB -0.033 32.589 32.600 0.037 0.000 1.381 833 M HN 0.560 nan 8.290 nan 0.000 0.467 834 E N 1.164 121.372 120.200 0.013 0.000 2.693 834 E HA 0.229 4.580 4.350 0.001 0.000 0.214 834 E C 1.042 177.648 176.600 0.010 0.000 0.990 834 E CA -0.102 56.312 56.400 0.022 0.000 1.047 834 E CB 0.899 30.617 29.700 0.030 0.000 1.039 834 E HN 1.056 nan 8.360 nan 0.000 0.475 835 G N 2.519 111.314 108.800 -0.008 0.000 2.157 835 G HA2 -0.286 3.675 3.960 0.001 0.000 0.248 835 G HA3 -0.286 3.675 3.960 0.001 0.000 0.248 835 G C 0.342 175.242 174.900 -0.000 0.000 0.979 835 G CA 0.387 45.482 45.100 -0.008 0.000 0.650 835 G HN 0.306 nan 8.290 nan 0.000 0.529 836 Q N 1.080 120.884 119.800 0.007 0.000 2.443 836 Q HA 0.518 4.859 4.340 0.001 0.000 0.232 836 Q C 0.494 176.523 176.000 0.049 0.000 1.026 836 Q CA 0.508 56.327 55.803 0.027 0.000 0.924 836 Q CB 0.511 29.270 28.738 0.035 0.000 1.256 836 Q HN 0.827 nan 8.270 nan 0.000 0.519 837 T N -1.007 113.571 114.554 0.039 0.000 2.902 837 T HA 0.650 5.001 4.350 0.001 0.000 0.280 837 T C -0.146 174.622 174.700 0.112 0.000 0.992 837 T CA -0.693 61.413 62.100 0.011 0.000 1.015 837 T CB 0.505 69.340 68.868 -0.055 0.000 1.044 837 T HN 0.558 nan 8.240 nan 0.000 0.520 838 F N -0.999 118.965 119.950 0.023 0.000 2.629 838 F HA 0.640 5.168 4.527 0.001 0.000 0.316 838 F C -0.773 175.096 175.800 0.114 0.000 1.081 838 F CA -1.594 56.449 58.000 0.071 0.000 0.954 838 F CB 0.977 40.009 39.000 0.053 0.000 1.337 838 F HN 0.472 nan 8.300 nan 0.000 0.474 839 D N 2.175 122.825 120.400 0.416 0.000 2.359 839 D HA 0.150 4.791 4.640 0.001 0.000 0.250 839 D C 0.635 177.125 176.300 0.318 0.000 1.264 839 D CA 0.122 54.260 54.000 0.231 0.000 0.911 839 D CB 1.009 41.904 40.800 0.159 0.000 1.056 839 D HN 0.644 nan 8.370 nan 0.000 0.499 840 K N 1.524 121.992 120.400 0.114 0.000 2.097 840 K HA -0.077 4.244 4.320 0.001 0.000 0.206 840 K C 1.824 178.514 176.600 0.149 0.000 1.049 840 K CA 0.760 57.160 56.287 0.188 0.000 0.933 840 K CB 0.123 32.627 32.500 0.006 0.000 0.717 840 K HN 0.274 nan 8.250 nan 0.000 0.442 841 S N 1.074 116.803 115.700 0.048 0.000 2.383 841 S HA -0.098 4.373 4.470 0.001 0.000 0.227 841 S C 2.114 176.679 174.600 -0.058 0.000 1.026 841 S CA 1.171 59.371 58.200 -0.001 0.000 0.981 841 S CB -0.090 63.096 63.200 -0.023 0.000 0.818 841 S HN 0.416 nan 8.310 nan 0.000 0.472 842 A N -0.027 122.706 122.820 -0.145 0.000 2.014 842 A HA 0.101 4.422 4.320 0.001 0.000 0.218 842 A C 0.446 177.669 177.584 -0.602 0.000 1.163 842 A CA 0.691 52.474 52.037 -0.424 0.000 0.652 842 A CB -0.287 18.341 19.000 -0.621 0.000 0.808 842 A HN 0.582 nan 8.150 nan 0.000 0.449 843 Y N -0.647 119.716 120.300 0.104 0.000 2.658 843 Y HA 0.262 4.811 4.550 -0.001 0.000 0.362 843 Y C -1.748 174.206 175.900 0.090 0.000 1.017 843 Y CA -1.996 56.142 58.100 0.063 0.000 1.134 843 Y CB 1.117 39.583 38.460 0.010 0.000 1.144 843 Y HN 0.222 nan 8.280 nan 0.000 0.655 844 P HA -0.121 nan 4.420 nan 0.000 0.219 844 P C 0.976 178.336 177.300 0.101 0.000 1.150 844 P CA 1.314 64.484 63.100 0.116 0.000 0.814 844 P CB 0.562 32.295 31.700 0.055 0.000 0.787 845 K N -0.779 119.665 120.400 0.074 0.000 2.103 845 K HA -0.051 4.269 4.320 0.001 0.000 0.204 845 K C 2.135 178.750 176.600 0.024 0.000 1.052 845 K CA 0.589 56.896 56.287 0.033 0.000 0.945 845 K CB -0.658 31.847 32.500 0.008 0.000 0.722 845 K HN -0.005 nan 8.250 nan 0.000 0.443 846 L N 1.008 122.244 121.223 0.021 0.000 2.083 846 L HA -0.131 4.210 4.340 0.001 0.000 0.209 846 L C 2.105 179.045 176.870 0.117 0.000 1.083 846 L CA 1.635 56.434 54.840 -0.068 0.000 0.752 846 L CB -0.574 41.255 42.059 -0.383 0.000 0.899 846 L HN 0.121 nan 8.230 nan 0.000 0.433 847 A N -1.627 121.376 122.820 0.306 0.000 2.070 847 A HA -0.118 4.202 4.320 0.001 0.000 0.220 847 A C 2.207 179.917 177.584 0.211 0.000 1.159 847 A CA 1.717 54.004 52.037 0.416 0.000 0.656 847 A CB -0.782 18.414 19.000 0.327 0.000 0.800 847 A HN 0.301 nan 8.150 nan 0.000 0.453 848 V N -0.566 119.411 119.914 0.105 0.000 2.407 848 V HA -0.139 3.981 4.120 0.001 0.000 0.245 848 V C 2.991 179.063 176.094 -0.037 0.000 1.041 848 V CA 1.660 63.977 62.300 0.028 0.000 1.040 848 V CB -1.088 30.735 31.823 -0.000 0.000 0.671 848 V HN 0.575 nan 8.190 nan 0.000 0.455 849 A N -1.115 121.642 122.820 -0.105 0.000 1.898 849 A HA -0.098 4.223 4.320 0.001 0.000 0.216 849 A C 1.128 178.427 177.584 -0.474 0.000 1.181 849 A CA 1.284 53.110 52.037 -0.352 0.000 0.620 849 A CB -0.401 18.303 19.000 -0.492 0.000 0.819 849 A HN 0.611 nan 8.150 nan 0.000 0.442 850 Y N -1.339 119.030 120.300 0.115 0.000 2.837 850 Y HA 0.335 4.883 4.550 -0.003 0.000 0.356 850 Y C -2.010 174.022 175.900 0.220 0.000 1.035 850 Y CA -2.028 56.185 58.100 0.189 0.000 1.165 850 Y CB 0.987 39.624 38.460 0.295 0.000 1.147 850 Y HN 0.188 nan 8.280 nan 0.000 0.628 851 P HA -0.203 nan 4.420 nan 0.000 0.219 851 P C 1.581 178.931 177.300 0.082 0.000 1.146 851 P CA 1.817 64.991 63.100 0.123 0.000 0.808 851 P CB 0.250 31.989 31.700 0.064 0.000 0.779 852 S N -1.676 114.084 115.700 0.100 0.000 2.507 852 S HA 0.061 4.532 4.470 0.001 0.000 0.235 852 S C 1.777 176.335 174.600 -0.070 0.000 0.988 852 S CA 0.723 58.942 58.200 0.031 0.000 0.944 852 S CB -1.571 61.664 63.200 0.058 0.000 0.762 852 S HN 0.297 nan 8.310 nan 0.000 0.526 853 G N -0.035 108.667 108.800 -0.164 0.000 2.153 853 G HA2 -0.229 3.732 3.960 0.001 0.000 0.252 853 G HA3 -0.229 3.732 3.960 0.001 0.000 0.252 853 G C -0.025 174.573 174.900 -0.503 0.000 0.994 853 G CA 0.252 44.929 45.100 -0.704 0.000 0.698 853 G HN 0.831 nan 8.290 nan 0.000 0.521 854 V N 1.039 120.925 119.914 -0.047 0.000 2.487 854 V HA 0.571 4.691 4.120 0.001 0.000 0.298 854 V C 0.494 176.610 176.094 0.036 0.000 1.028 854 V CA -0.913 61.407 62.300 0.035 0.000 0.860 854 V CB 1.905 33.730 31.823 0.002 0.000 0.991 854 V HN 0.284 nan 8.190 nan 0.000 0.427 855 I N 7.346 127.890 120.570 -0.045 0.000 2.325 855 I HA 0.322 4.492 4.170 0.001 0.000 0.291 855 I C -2.132 173.852 176.117 -0.222 0.000 1.019 855 I CA -1.792 59.285 61.300 -0.371 0.000 1.302 855 I CB 1.700 39.524 38.000 -0.293 0.000 1.401 855 I HN 0.430 nan 8.210 nan 0.000 0.485 856 P HA -0.006 nan 4.420 nan 0.000 0.269 856 P C -0.774 176.494 177.300 -0.053 0.000 1.215 856 P CA -0.281 62.773 63.100 -0.078 0.000 0.780 856 P CB 0.500 32.186 31.700 -0.024 0.000 0.898 857 D N 2.441 122.831 120.400 -0.017 0.000 2.338 857 D HA 0.072 4.712 4.640 0.001 0.000 0.255 857 D C 0.655 176.966 176.300 0.019 0.000 1.237 857 D CA 0.048 54.052 54.000 0.007 0.000 0.883 857 D CB 0.355 41.164 40.800 0.016 0.000 1.087 857 D HN 0.120 nan 8.370 nan 0.000 0.485 858 M N 2.607 122.231 119.600 0.040 0.000 2.495 858 M HA 0.081 4.562 4.480 0.001 0.000 0.237 858 M C 0.454 176.839 176.300 0.143 0.000 1.131 858 M CA 0.053 55.393 55.300 0.067 0.000 1.032 858 M CB -0.316 32.326 32.600 0.071 0.000 1.513 858 M HN 0.113 nan 8.290 nan 0.000 0.488 859 R N 0.819 121.385 120.500 0.110 0.000 2.421 859 R HA 0.257 4.597 4.340 0.001 0.000 0.305 859 R C 1.202 177.556 176.300 0.089 0.000 1.039 859 R CA 0.728 56.891 56.100 0.105 0.000 1.003 859 R CB -0.219 30.126 30.300 0.074 0.000 0.959 859 R HN 0.548 nan 8.270 nan 0.000 0.427 860 G N 1.955 110.815 108.800 0.100 0.000 2.159 860 G HA2 -0.241 3.720 3.960 0.001 0.000 0.256 860 G HA3 -0.241 3.720 3.960 0.001 0.000 0.256 860 G C -0.057 174.896 174.900 0.088 0.000 0.977 860 G CA -0.178 44.970 45.100 0.081 0.000 0.652 860 G HN 0.485 nan 8.290 nan 0.000 0.531 861 Q N 0.374 120.243 119.800 0.114 0.000 2.235 861 Q HA 0.631 4.972 4.340 0.001 0.000 0.256 861 Q C -0.160 175.923 176.000 0.139 0.000 0.951 861 Q CA -0.106 55.754 55.803 0.096 0.000 0.890 861 Q CB 1.724 30.496 28.738 0.056 0.000 1.279 861 Q HN 0.215 nan 8.270 nan 0.000 0.444 862 T N 1.851 116.464 114.554 0.098 0.000 2.859 862 T HA 0.533 4.883 4.350 0.001 0.000 0.281 862 T C 0.558 175.289 174.700 0.051 0.000 1.005 862 T CA -0.527 61.637 62.100 0.107 0.000 1.025 862 T CB 0.674 69.592 68.868 0.083 0.000 0.977 862 T HN 0.335 nan 8.240 nan 0.000 0.458 863 I N 3.201 123.797 120.570 0.044 0.000 2.471 863 I HA 0.264 4.434 4.170 0.001 0.000 0.286 863 I C 0.514 176.641 176.117 0.016 0.000 1.079 863 I CA -0.031 61.266 61.300 -0.006 0.000 1.398 863 I CB 0.465 38.450 38.000 -0.026 0.000 1.403 863 I HN 0.352 nan 8.210 nan 0.000 0.530 864 K N 5.150 125.553 120.400 0.006 0.000 2.316 864 K HA 0.529 4.850 4.320 0.001 0.000 0.251 864 K C -0.102 176.500 176.600 0.003 0.000 0.934 864 K CA -0.683 55.611 56.287 0.010 0.000 0.802 864 K CB 1.793 34.301 32.500 0.012 0.000 1.171 864 K HN 0.709 nan 8.250 nan 0.000 0.426 865 G N 3.283 112.086 108.800 0.005 0.000 2.313 865 G HA2 -0.020 3.941 3.960 0.001 0.000 0.250 865 G HA3 -0.020 3.941 3.960 0.001 0.000 0.250 865 G C -0.443 174.456 174.900 -0.001 0.000 1.281 865 G CA -0.172 44.928 45.100 0.000 0.000 0.917 865 G HN 0.665 nan 8.290 nan 0.000 0.501 866 K N 3.971 124.369 120.400 -0.004 0.000 2.395 866 K HA 0.089 4.409 4.320 0.001 0.000 0.283 866 K C -1.496 175.102 176.600 -0.002 0.000 1.068 866 K CA -0.939 55.346 56.287 -0.003 0.000 1.039 866 K CB 0.384 32.880 32.500 -0.007 0.000 0.924 866 K HN 0.341 nan 8.250 nan 0.000 0.468 867 P HA 0.086 nan 4.420 nan 0.000 0.278 867 P C -0.895 176.405 177.300 0.000 0.000 1.266 867 P CA -0.650 62.450 63.100 0.001 0.000 0.807 867 P CB 0.919 32.621 31.700 0.003 0.000 1.094 868 S N -1.727 113.973 115.700 0.000 0.000 2.580 868 S HA 0.461 4.932 4.470 0.001 0.000 0.274 868 S C 1.115 175.716 174.600 0.001 0.000 1.329 868 S CA 0.249 58.449 58.200 -0.000 0.000 1.036 868 S CB 0.148 63.347 63.200 -0.001 0.000 0.919 868 S HN 1.058 nan 8.310 nan 0.000 0.515 869 G N 0.895 109.696 108.800 0.001 0.000 2.176 869 G HA2 -0.251 3.710 3.960 0.001 0.000 0.253 869 G HA3 -0.251 3.710 3.960 0.001 0.000 0.253 869 G C -0.051 174.851 174.900 0.003 0.000 0.979 869 G CA 0.253 45.354 45.100 0.002 0.000 0.641 869 G HN 1.025 nan 8.290 nan 0.000 0.530 870 R N 0.103 120.605 120.500 0.003 0.000 2.532 870 R HA 0.712 5.053 4.340 0.001 0.000 0.297 870 R C 0.343 176.645 176.300 0.004 0.000 0.984 870 R CA 0.035 56.138 56.100 0.004 0.000 0.884 870 R CB 1.182 31.485 30.300 0.005 0.000 1.182 870 R HN 0.775 nan 8.270 nan 0.000 0.442 871 A N 3.352 126.176 122.820 0.006 0.000 2.407 871 A HA 0.247 4.568 4.320 0.001 0.000 0.248 871 A C -0.092 177.496 177.584 0.007 0.000 1.082 871 A CA -0.467 51.574 52.037 0.006 0.000 0.785 871 A CB 0.960 19.965 19.000 0.009 0.000 1.020 871 A HN 0.596 nan 8.150 nan 0.000 0.489 872 V N 3.725 123.642 119.914 0.005 0.000 2.763 872 V HA 0.139 4.260 4.120 0.001 0.000 0.306 872 V C 1.033 177.139 176.094 0.020 0.000 1.059 872 V CA 1.213 63.516 62.300 0.005 0.000 1.138 872 V CB -0.175 31.643 31.823 -0.008 0.000 0.940 872 V HN 1.025 nan 8.190 nan 0.000 0.489 873 L N 3.212 124.451 121.223 0.026 0.000 5.081 873 L HA -0.172 4.169 4.340 0.001 0.000 0.423 873 L C 0.855 177.743 176.870 0.031 0.000 1.019 873 L CA 0.717 55.582 54.840 0.043 0.000 1.223 873 L CB -2.328 39.781 42.059 0.085 0.000 1.940 873 L HN 0.889 nan 8.230 nan 0.000 0.675 874 S N -0.099 115.614 115.700 0.022 0.000 2.585 874 S HA 0.683 5.154 4.470 0.001 0.000 0.273 874 S C 0.363 174.972 174.600 0.015 0.000 1.339 874 S CA -0.156 58.055 58.200 0.018 0.000 1.028 874 S CB 1.941 65.149 63.200 0.014 0.000 0.906 874 S HN 0.484 nan 8.310 nan 0.000 0.528 875 A N 0.967 123.796 122.820 0.015 0.000 2.303 875 A HA 0.674 4.994 4.320 0.001 0.000 0.317 875 A C -0.018 177.575 177.584 0.015 0.000 1.149 875 A CA -0.724 51.322 52.037 0.015 0.000 0.822 875 A CB 0.590 19.600 19.000 0.016 0.000 1.131 875 A HN 0.945 nan 8.150 nan 0.000 0.493 876 E N 1.008 121.218 120.200 0.016 0.000 2.256 876 E HA 0.592 4.943 4.350 0.001 0.000 0.268 876 E C -0.390 176.221 176.600 0.019 0.000 0.877 876 E CA -0.772 55.638 56.400 0.016 0.000 0.757 876 E CB 1.790 31.499 29.700 0.016 0.000 1.183 876 E HN 0.932 nan 8.360 nan 0.000 0.418 877 A N 3.619 126.450 122.820 0.019 0.000 2.332 877 A HA 0.232 4.553 4.320 0.001 0.000 0.258 877 A C -0.123 177.475 177.584 0.023 0.000 1.087 877 A CA -0.426 51.623 52.037 0.021 0.000 0.802 877 A CB 0.310 19.322 19.000 0.020 0.000 1.042 877 A HN 0.797 nan 8.150 nan 0.000 0.489 878 D N 0.262 120.677 120.400 0.024 0.000 2.372 878 D HA 0.473 5.114 4.640 0.001 0.000 0.243 878 D C 0.015 176.331 176.300 0.027 0.000 1.121 878 D CA 0.415 54.431 54.000 0.026 0.000 0.898 878 D CB 1.248 42.063 40.800 0.027 0.000 1.202 878 D HN 0.753 nan 8.370 nan 0.000 0.428 879 G N -0.073 108.744 108.800 0.029 0.000 2.752 879 G HA2 0.413 4.374 3.960 0.001 0.000 0.298 879 G HA3 0.413 4.374 3.960 0.001 0.000 0.298 879 G C -0.968 173.956 174.900 0.039 0.000 1.434 879 G CA -0.816 44.304 45.100 0.034 0.000 1.004 879 G HN 0.419 nan 8.290 nan 0.000 0.560 880 V N 1.614 121.561 119.914 0.054 0.000 2.686 880 V HA 0.273 4.393 4.120 0.001 0.000 0.295 880 V C 1.030 177.175 176.094 0.086 0.000 1.055 880 V CA -0.441 61.902 62.300 0.072 0.000 1.050 880 V CB 1.374 33.269 31.823 0.120 0.000 0.984 880 V HN 0.797 nan 8.190 nan 0.000 0.482 881 K N 3.338 123.783 120.400 0.075 0.000 2.401 881 K HA 0.399 4.720 4.320 0.001 0.000 0.278 881 K C 0.451 177.156 176.600 0.175 0.000 1.018 881 K CA -0.203 56.134 56.287 0.084 0.000 0.981 881 K CB 0.529 33.054 32.500 0.043 0.000 0.933 881 K HN 0.928 nan 8.250 nan 0.000 0.477 882 A N 5.132 128.016 122.820 0.107 0.000 2.580 882 A HA -0.001 4.320 4.320 0.001 0.000 0.244 882 A C -0.271 177.383 177.584 0.116 0.000 1.045 882 A CA 0.591 52.671 52.037 0.072 0.000 0.761 882 A CB -0.375 18.639 19.000 0.022 0.000 0.962 882 A HN 0.974 nan 8.150 nan 0.000 0.512 883 H N -0.151 118.896 119.070 -0.038 0.000 3.003 883 H HA 0.734 5.291 4.556 0.001 0.000 0.327 883 H C -0.633 174.634 175.328 -0.102 0.000 1.353 883 H CA -0.235 55.760 56.048 -0.088 0.000 1.142 883 H CB 0.715 30.399 29.762 -0.129 0.000 1.864 883 H HN 0.840 nan 8.280 nan 0.000 0.529 884 S N 0.561 116.149 115.700 -0.187 0.000 2.971 884 S HA 0.593 5.064 4.470 0.001 0.000 0.320 884 S C -0.805 173.624 174.600 -0.285 0.000 1.111 884 S CA -0.857 57.225 58.200 -0.197 0.000 0.870 884 S CB 2.320 65.478 63.200 -0.069 0.000 1.331 884 S HN 0.842 nan 8.310 nan 0.000 0.635 885 H N 0.157 119.247 119.070 0.034 0.000 2.930 885 H HA 0.534 5.090 4.556 0.001 0.000 0.371 885 H C -0.659 174.683 175.328 0.023 0.000 1.169 885 H CA -0.539 55.538 56.048 0.048 0.000 1.157 885 H CB 2.003 31.797 29.762 0.053 0.000 1.789 885 H HN 0.864 nan 8.280 nan 0.000 0.547 886 S N 1.192 116.975 115.700 0.138 0.000 2.617 886 S HA 0.774 5.244 4.470 0.001 0.000 0.269 886 S C 0.152 174.801 174.600 0.082 0.000 1.292 886 S CA -0.413 57.837 58.200 0.083 0.000 1.010 886 S CB 1.707 64.939 63.200 0.053 0.000 0.944 886 S HN 0.807 nan 8.310 nan 0.000 0.536 887 A N 0.953 123.801 122.820 0.048 0.000 2.606 887 A HA 0.851 5.172 4.320 0.001 0.000 0.293 887 A C -0.411 177.182 177.584 0.015 0.000 1.082 887 A CA -0.465 51.589 52.037 0.028 0.000 0.685 887 A CB 1.345 20.358 19.000 0.022 0.000 1.284 887 A HN 1.910 nan 8.150 nan 0.000 0.408 888 S N -0.397 115.306 115.700 0.005 0.000 2.579 888 S HA 0.885 5.356 4.470 0.001 0.000 0.272 888 S C -0.590 174.003 174.600 -0.010 0.000 1.141 888 S CA -0.097 58.103 58.200 0.000 0.000 0.843 888 S CB 1.633 64.835 63.200 0.003 0.000 1.122 888 S HN 2.342 nan 8.310 nan 0.000 0.468 889 A N 1.690 124.501 122.820 -0.014 0.000 2.342 889 A HA 0.817 5.138 4.320 0.001 0.000 0.323 889 A C 0.316 177.886 177.584 -0.023 0.000 1.125 889 A CA -0.531 51.488 52.037 -0.029 0.000 0.785 889 A CB 1.038 20.014 19.000 -0.040 0.000 1.221 889 A HN 1.721 nan 8.150 nan 0.000 0.463 890 S N 1.781 117.465 115.700 -0.027 0.000 2.572 890 S HA 0.354 4.825 4.470 0.001 0.000 0.279 890 S C 0.551 175.143 174.600 -0.014 0.000 1.341 890 S CA 0.199 58.389 58.200 -0.018 0.000 1.043 890 S CB 0.866 64.055 63.200 -0.019 0.000 0.887 890 S HN 1.271 nan 8.310 nan 0.000 0.516 891 S N 1.615 117.314 115.700 -0.002 0.000 2.531 891 S HA 0.372 4.843 4.470 0.001 0.000 0.279 891 S C -0.341 174.265 174.600 0.009 0.000 1.305 891 S CA -0.418 57.787 58.200 0.008 0.000 1.058 891 S CB -0.328 62.878 63.200 0.010 0.000 0.899 891 S HN 0.795 nan 8.310 nan 0.000 0.493 892 T N 4.616 119.182 114.554 0.020 0.000 2.786 892 T HA 0.246 4.597 4.350 0.001 0.000 0.283 892 T C -0.839 173.876 174.700 0.026 0.000 0.992 892 T CA -0.672 61.439 62.100 0.019 0.000 0.954 892 T CB 1.105 69.986 68.868 0.022 0.000 0.934 892 T HN 0.640 nan 8.240 nan 0.000 0.440 893 D N 3.108 123.518 120.400 0.016 0.000 2.325 893 D HA 0.158 4.799 4.640 0.001 0.000 0.251 893 D C 0.902 177.209 176.300 0.012 0.000 1.196 893 D CA -0.292 53.717 54.000 0.015 0.000 0.866 893 D CB 0.925 41.731 40.800 0.011 0.000 1.101 893 D HN 0.459 nan 8.370 nan 0.000 0.476 894 L N 3.206 124.437 121.223 0.012 0.000 2.418 894 L HA 0.176 4.517 4.340 0.001 0.000 0.218 894 L C 1.620 178.491 176.870 0.001 0.000 1.125 894 L CA 0.451 55.294 54.840 0.003 0.000 0.835 894 L CB -0.602 41.455 42.059 -0.003 0.000 0.953 894 L HN 0.680 nan 8.230 nan 0.000 0.454 895 G N 0.233 109.036 108.800 0.004 0.000 2.584 895 G HA2 -0.232 3.729 3.960 0.001 0.000 0.229 895 G HA3 -0.232 3.729 3.960 0.001 0.000 0.229 895 G C -0.249 174.653 174.900 0.003 0.000 1.320 895 G CA -0.378 44.724 45.100 0.003 0.000 0.891 895 G HN 0.053 nan 8.290 nan 0.000 0.573 896 T N 2.487 117.042 114.554 0.002 0.000 2.794 896 T HA 0.640 4.991 4.350 0.001 0.000 0.280 896 T C -0.077 174.624 174.700 0.000 0.000 0.987 896 T CA -0.551 61.550 62.100 0.002 0.000 0.993 896 T CB 1.494 70.364 68.868 0.003 0.000 0.939 896 T HN 0.588 nan 8.240 nan 0.000 0.449 897 K N 2.201 122.601 120.400 -0.000 0.000 2.259 897 K HA 0.548 4.869 4.320 0.001 0.000 0.249 897 K C -0.421 176.178 176.600 -0.001 0.000 0.942 897 K CA -0.774 55.511 56.287 -0.002 0.000 0.816 897 K CB 2.017 34.513 32.500 -0.006 0.000 1.155 897 K HN 0.452 nan 8.250 nan 0.000 0.428 898 T N 1.802 116.355 114.554 -0.001 0.000 2.767 898 T HA 0.197 4.548 4.350 0.001 0.000 0.288 898 T C 0.416 175.115 174.700 -0.001 0.000 0.963 898 T CA -0.476 61.626 62.100 0.002 0.000 1.019 898 T CB 0.856 69.727 68.868 0.004 0.000 0.923 898 T HN 0.656 nan 8.240 nan 0.000 0.468 899 T N 1.095 115.648 114.554 -0.002 0.000 2.748 899 T HA 0.312 4.663 4.350 0.001 0.000 0.304 899 T C 0.901 175.601 174.700 0.000 0.000 1.041 899 T CA -0.862 61.231 62.100 -0.011 0.000 1.033 899 T CB 0.302 69.154 68.868 -0.028 0.000 0.995 899 T HN 0.632 nan 8.240 nan 0.000 0.536 900 S N 1.001 116.700 115.700 -0.002 0.000 2.569 900 S HA 0.210 4.680 4.470 0.001 0.000 0.274 900 S C 0.363 174.985 174.600 0.036 0.000 1.353 900 S CA -0.543 57.665 58.200 0.013 0.000 1.023 900 S CB 0.265 63.473 63.200 0.013 0.000 0.876 900 S HN 1.086 nan 8.310 nan 0.000 0.540 901 S N 1.294 117.017 115.700 0.039 0.000 2.513 901 S HA 0.473 4.943 4.470 0.001 0.000 0.276 901 S C -0.894 173.757 174.600 0.086 0.000 1.254 901 S CA -0.825 57.408 58.200 0.055 0.000 1.053 901 S CB -0.316 62.896 63.200 0.021 0.000 0.958 901 S HN 0.604 nan 8.310 nan 0.000 0.491 902 F N 3.934 123.865 119.950 -0.032 0.000 2.458 902 F HA 0.500 5.028 4.527 0.001 0.000 0.336 902 F C -0.365 175.387 175.800 -0.079 0.000 1.114 902 F CA -0.835 57.114 58.000 -0.085 0.000 0.987 902 F CB 1.481 40.397 39.000 -0.140 0.000 1.130 902 F HN 0.545 nan 8.300 nan 0.000 0.458 903 D N 4.689 124.571 120.400 -0.864 0.000 2.414 903 D HA 0.149 4.790 4.640 0.001 0.000 0.232 903 D C 0.122 176.007 176.300 -0.691 0.000 1.070 903 D CA -0.099 53.587 54.000 -0.523 0.000 0.839 903 D CB 0.615 41.215 40.800 -0.334 0.000 1.079 903 D HN 0.515 nan 8.370 nan 0.000 0.521 904 Y N 2.764 122.952 120.300 -0.187 0.000 2.439 904 Y HA 0.122 4.673 4.550 0.001 0.000 0.292 904 Y C 2.025 177.893 175.900 -0.053 0.000 1.130 904 Y CA 1.105 59.194 58.100 -0.019 0.000 1.254 904 Y CB -0.140 38.401 38.460 0.135 0.000 1.000 904 Y HN 0.700 nan 8.280 nan 0.000 0.554 905 G N -0.245 108.595 108.800 0.067 0.000 2.550 905 G HA2 -0.301 3.660 3.960 0.001 0.000 0.277 905 G HA3 -0.301 3.660 3.960 0.001 0.000 0.277 905 G C -0.146 174.788 174.900 0.056 0.000 1.190 905 G CA 0.112 45.229 45.100 0.027 0.000 0.971 905 G HN 0.178 nan 8.290 nan 0.000 0.559 906 T N 2.685 117.262 114.554 0.038 0.000 2.797 906 T HA 0.618 4.969 4.350 0.001 0.000 0.279 906 T C -0.049 174.673 174.700 0.035 0.000 0.991 906 T CA -0.558 61.561 62.100 0.031 0.000 0.979 906 T CB 1.478 70.356 68.868 0.017 0.000 0.943 906 T HN 0.561 nan 8.240 nan 0.000 0.444 907 K N 1.478 121.895 120.400 0.028 0.000 2.208 907 K HA 0.661 4.981 4.320 0.001 0.000 0.247 907 K C 0.243 176.849 176.600 0.011 0.000 0.953 907 K CA -0.761 55.540 56.287 0.023 0.000 0.837 907 K CB 2.185 34.693 32.500 0.014 0.000 1.131 907 K HN 0.726 nan 8.250 nan 0.000 0.431 908 G N 0.446 109.252 108.800 0.009 0.000 2.410 908 G HA2 0.385 4.346 3.960 0.001 0.000 0.330 908 G HA3 0.385 4.346 3.960 0.001 0.000 0.330 908 G C 0.021 174.918 174.900 -0.005 0.000 1.142 908 G CA -0.329 44.773 45.100 0.004 0.000 0.902 908 G HN 0.530 nan 8.290 nan 0.000 0.491 909 T N -0.503 114.044 114.554 -0.012 0.000 2.810 909 T HA 0.345 4.696 4.350 0.001 0.000 0.277 909 T C 0.747 175.437 174.700 -0.017 0.000 0.973 909 T CA -0.799 61.286 62.100 -0.026 0.000 0.949 909 T CB 0.884 69.722 68.868 -0.049 0.000 1.075 909 T HN 0.685 nan 8.240 nan 0.000 0.537 910 N N 0.240 118.926 118.700 -0.023 0.000 2.399 910 N HA 0.092 4.833 4.740 0.001 0.000 0.250 910 N C -0.810 174.698 175.510 -0.004 0.000 1.272 910 N CA -0.540 52.503 53.050 -0.012 0.000 0.928 910 N CB 0.161 38.640 38.487 -0.014 0.000 1.158 910 N HN 0.578 nan 8.380 nan 0.000 0.463 911 S N -0.286 115.418 115.700 0.007 0.000 2.489 911 S HA 0.446 4.917 4.470 0.001 0.000 0.277 911 S C 0.198 174.811 174.600 0.022 0.000 1.230 911 S CA -0.526 57.686 58.200 0.019 0.000 1.053 911 S CB 0.784 63.998 63.200 0.022 0.000 0.955 911 S HN 0.790 nan 8.310 nan 0.000 0.488 912 T N 0.817 115.393 114.554 0.036 0.000 2.648 912 T HA 0.634 4.985 4.350 0.001 0.000 0.304 912 T C 0.508 175.253 174.700 0.074 0.000 1.312 912 T CA 0.472 62.597 62.100 0.042 0.000 1.023 912 T CB 0.828 69.709 68.868 0.022 0.000 1.612 912 T HN 1.112 nan 8.240 nan 0.000 0.487 913 G N -0.107 108.739 108.800 0.077 0.000 2.184 913 G HA2 -0.002 3.959 3.960 0.001 0.000 0.206 913 G HA3 -0.002 3.959 3.960 0.001 0.000 0.206 913 G C 0.614 175.640 174.900 0.210 0.000 0.995 913 G CA 0.311 45.478 45.100 0.112 0.000 0.651 913 G HN 1.215 nan 8.290 nan 0.000 0.511 914 G N 1.071 109.958 108.800 0.144 0.000 2.380 914 G HA2 0.561 4.522 3.960 0.001 0.000 0.242 914 G HA3 0.561 4.522 3.960 0.001 0.000 0.242 914 G C 0.107 175.093 174.900 0.143 0.000 1.298 914 G CA 0.964 46.130 45.100 0.110 0.000 0.878 914 G HN 1.562 nan 8.290 nan 0.000 0.542 915 H N -0.907 118.150 119.070 -0.021 0.000 2.917 915 H HA 0.677 5.234 4.556 0.001 0.000 0.299 915 H C -0.734 174.555 175.328 -0.066 0.000 1.418 915 H CA -0.285 55.722 56.048 -0.067 0.000 1.138 915 H CB 0.918 30.602 29.762 -0.130 0.000 1.830 915 H HN 0.750 nan 8.280 nan 0.000 0.514 916 T N -1.444 113.068 114.554 -0.071 0.000 2.888 916 T HA 0.537 4.888 4.350 0.001 0.000 0.288 916 T C -0.730 173.910 174.700 -0.100 0.000 1.063 916 T CA -0.808 61.258 62.100 -0.058 0.000 1.010 916 T CB 2.704 71.577 68.868 0.007 0.000 1.214 916 T HN 0.755 nan 8.240 nan 0.000 0.533 917 H N -0.331 118.812 119.070 0.123 0.000 2.894 917 H HA 0.691 5.248 4.556 0.001 0.000 0.368 917 H C -0.207 175.180 175.328 0.098 0.000 1.181 917 H CA -0.845 55.274 56.048 0.118 0.000 1.146 917 H CB 2.201 32.034 29.762 0.119 0.000 1.839 917 H HN 0.908 nan 8.280 nan 0.000 0.557 918 S N 0.106 115.935 115.700 0.215 0.000 2.704 918 S HA 0.866 5.336 4.470 0.001 0.000 0.305 918 S C 0.130 174.803 174.600 0.121 0.000 1.107 918 S CA -0.455 57.836 58.200 0.152 0.000 0.993 918 S CB 2.438 65.700 63.200 0.103 0.000 1.110 918 S HN 0.937 nan 8.310 nan 0.000 0.534 919 G N -0.293 108.561 108.800 0.091 0.000 2.632 919 G HA2 0.633 4.594 3.960 0.001 0.000 0.292 919 G HA3 0.633 4.594 3.960 0.001 0.000 0.292 919 G C -1.106 173.807 174.900 0.022 0.000 1.465 919 G CA -0.189 44.931 45.100 0.032 0.000 0.824 919 G HN 1.712 nan 8.290 nan 0.000 0.509 920 S N -1.211 114.476 115.700 -0.021 0.000 2.587 920 S HA 0.979 5.450 4.470 0.001 0.000 0.269 920 S C -0.104 174.457 174.600 -0.065 0.000 1.154 920 S CA 0.175 58.358 58.200 -0.028 0.000 0.824 920 S CB 1.703 64.904 63.200 0.003 0.000 1.118 920 S HN 2.594 nan 8.310 nan 0.000 0.462 921 G N 0.241 108.999 108.800 -0.070 0.000 2.325 921 G HA2 0.533 4.494 3.960 0.001 0.000 0.295 921 G HA3 0.533 4.494 3.960 0.001 0.000 0.295 921 G C -1.470 173.386 174.900 -0.074 0.000 1.274 921 G CA -0.376 44.678 45.100 -0.077 0.000 0.857 921 G HN 1.050 nan 8.290 nan 0.000 0.499 922 S N -0.518 115.138 115.700 -0.072 0.000 2.621 922 S HA 0.804 5.275 4.470 0.001 0.000 0.302 922 S C 0.578 175.129 174.600 -0.082 0.000 1.093 922 S CA 0.063 58.226 58.200 -0.061 0.000 1.017 922 S CB 1.619 64.796 63.200 -0.039 0.000 1.077 922 S HN 1.252 nan 8.310 nan 0.000 0.517 923 T N -0.302 114.209 114.554 -0.072 0.000 2.788 923 T HA 0.480 4.831 4.350 0.001 0.000 0.280 923 T C 0.639 175.307 174.700 -0.054 0.000 0.984 923 T CA -0.672 61.381 62.100 -0.079 0.000 0.972 923 T CB 0.316 69.138 68.868 -0.077 0.000 1.039 923 T HN 0.653 nan 8.240 nan 0.000 0.530 924 S N 0.207 115.875 115.700 -0.053 0.000 2.580 924 S HA 0.241 4.712 4.470 0.001 0.000 0.266 924 S C 0.055 174.645 174.600 -0.016 0.000 1.354 924 S CA -0.740 57.440 58.200 -0.033 0.000 1.008 924 S CB -0.368 62.812 63.200 -0.033 0.000 0.898 924 S HN 0.819 nan 8.310 nan 0.000 0.555 925 T N 3.387 117.939 114.554 -0.003 0.000 2.728 925 T HA 0.524 4.875 4.350 0.001 0.000 0.296 925 T C -0.551 174.162 174.700 0.023 0.000 0.940 925 T CA -0.465 61.645 62.100 0.016 0.000 1.013 925 T CB -0.216 68.662 68.868 0.016 0.000 0.912 925 T HN 0.762 nan 8.240 nan 0.000 0.484 926 N N 0.431 119.156 118.700 0.041 0.000 2.853 926 N HA 0.698 5.439 4.740 0.001 0.000 0.258 926 N C 0.649 176.213 175.510 0.089 0.000 1.444 926 N CA -0.579 52.502 53.050 0.050 0.000 0.837 926 N CB 1.392 39.897 38.487 0.031 0.000 1.489 926 N HN 0.662 nan 8.380 nan 0.000 0.529 927 G N -0.719 108.136 108.800 0.092 0.000 2.168 927 G HA2 -0.247 3.713 3.960 0.001 0.000 0.197 927 G HA3 -0.247 3.713 3.960 0.001 0.000 0.197 927 G C -0.282 174.758 174.900 0.233 0.000 0.997 927 G CA -0.136 45.042 45.100 0.131 0.000 0.658 927 G HN 0.706 nan 8.290 nan 0.000 0.513 928 E N 1.463 121.758 120.200 0.158 0.000 2.414 928 E HA 0.417 4.767 4.350 0.001 0.000 0.263 928 E C 0.600 177.298 176.600 0.164 0.000 1.000 928 E CA 0.098 56.573 56.400 0.125 0.000 0.914 928 E CB 0.240 29.970 29.700 0.050 0.000 0.948 928 E HN 0.686 nan 8.360 nan 0.000 0.444 929 H N 0.121 119.188 119.070 -0.005 0.000 2.917 929 H HA 0.391 4.948 4.556 0.001 0.000 0.299 929 H C -1.548 173.760 175.328 -0.034 0.000 1.418 929 H CA -0.616 55.406 56.048 -0.043 0.000 1.138 929 H CB 0.700 30.401 29.762 -0.100 0.000 1.830 929 H HN 0.483 nan 8.280 nan 0.000 0.514 930 S N 0.063 115.728 115.700 -0.058 0.000 2.697 930 S HA 0.527 4.998 4.470 0.001 0.000 0.289 930 S C -1.158 173.429 174.600 -0.021 0.000 1.149 930 S CA -0.876 57.300 58.200 -0.040 0.000 0.850 930 S CB 2.697 65.905 63.200 0.014 0.000 1.151 930 S HN 0.785 nan 8.310 nan 0.000 0.491 931 H N -0.399 118.736 119.070 0.108 0.000 2.679 931 H HA 0.382 4.938 4.556 0.001 0.000 0.367 931 H C -1.537 173.876 175.328 0.141 0.000 1.162 931 H CA -0.338 55.795 56.048 0.142 0.000 1.181 931 H CB 1.648 31.483 29.762 0.122 0.000 1.693 931 H HN 0.734 nan 8.280 nan 0.000 0.538 932 Y N 2.008 122.404 120.300 0.160 0.000 2.299 932 Y HA 0.349 4.899 4.550 0.001 0.000 0.326 932 Y C -0.575 175.390 175.900 0.107 0.000 1.164 932 Y CA -0.361 57.797 58.100 0.098 0.000 1.234 932 Y CB 0.461 38.957 38.460 0.060 0.000 1.219 932 Y HN 0.386 nan 8.280 nan 0.000 0.497 933 I N 5.247 125.557 120.570 -0.433 0.000 2.465 933 I HA 0.274 4.445 4.170 0.001 0.000 0.291 933 I C -0.750 175.062 176.117 -0.508 0.000 1.014 933 I CA -0.911 60.220 61.300 -0.283 0.000 1.093 933 I CB 1.899 39.813 38.000 -0.143 0.000 1.267 933 I HN 0.566 nan 8.210 nan 0.000 0.431 934 E N 4.338 124.456 120.200 -0.136 0.000 2.316 934 E HA 0.486 4.837 4.350 0.001 0.000 0.275 934 E C -0.376 176.207 176.600 -0.028 0.000 1.029 934 E CA -0.390 55.978 56.400 -0.054 0.000 0.871 934 E CB 1.293 31.110 29.700 0.196 0.000 1.022 934 E HN 0.681 nan 8.360 nan 0.000 0.418 935 A N 3.585 126.293 122.820 -0.187 0.000 2.325 935 A HA 0.583 4.904 4.320 0.001 0.000 0.333 935 A C -1.499 175.898 177.584 -0.312 0.000 1.155 935 A CA -0.573 51.407 52.037 -0.096 0.000 0.814 935 A CB 0.536 19.481 19.000 -0.092 0.000 1.206 935 A HN 0.588 nan 8.150 nan 0.000 0.482 936 W N 0.522 121.824 121.300 0.004 0.000 2.882 936 W HA 0.686 5.347 4.660 0.001 0.000 0.345 936 W C 0.059 176.597 176.519 0.032 0.000 1.125 936 W CA -0.221 57.135 57.345 0.018 0.000 1.167 936 W CB 1.763 31.231 29.460 0.014 0.000 1.431 936 W HN 0.759 nan 8.180 nan 0.000 0.543 937 N N -0.423 118.430 118.700 0.256 0.000 2.934 937 N HA 0.578 5.319 4.740 0.001 0.000 0.253 937 N C -0.871 174.754 175.510 0.192 0.000 1.466 937 N CA 0.200 53.370 53.050 0.198 0.000 0.858 937 N CB 1.990 40.551 38.487 0.123 0.000 1.459 937 N HN 0.822 nan 8.380 nan 0.000 0.532 938 G N 0.941 109.859 108.800 0.197 0.000 3.409 938 G HA2 -0.047 3.913 3.960 0.001 0.000 0.686 938 G HA3 -0.047 3.913 3.960 0.001 0.000 0.686 938 G C -0.209 174.753 174.900 0.103 0.000 1.017 938 G CA -0.227 44.965 45.100 0.152 0.000 0.854 938 G HN 0.881 nan 8.290 nan 0.000 0.508 939 T N 0.420 115.022 114.554 0.080 0.000 2.856 939 T HA 0.686 5.037 4.350 0.001 0.000 0.306 939 T C 1.682 176.384 174.700 0.004 0.000 1.062 939 T CA 1.083 63.179 62.100 -0.007 0.000 1.083 939 T CB 1.908 70.762 68.868 -0.023 0.000 0.984 939 T HN 2.607 nan 8.240 nan 0.000 0.542 940 G N -0.020 108.767 108.800 -0.021 0.000 2.316 940 G HA2 -0.081 3.880 3.960 0.001 0.000 0.203 940 G HA3 -0.081 3.880 3.960 0.001 0.000 0.203 940 G C -0.140 174.748 174.900 -0.020 0.000 0.999 940 G CA -0.170 44.922 45.100 -0.013 0.000 0.649 940 G HN 1.145 nan 8.290 nan 0.000 0.489 941 V N 0.487 120.387 119.914 -0.024 0.000 2.760 941 V HA 0.879 4.999 4.120 0.001 0.000 0.309 941 V C 0.481 176.543 176.094 -0.054 0.000 1.077 941 V CA 0.041 62.318 62.300 -0.040 0.000 0.910 941 V CB 1.648 33.447 31.823 -0.040 0.000 1.008 941 V HN 1.148 nan 8.190 nan 0.000 0.424 942 G N 1.200 109.960 108.800 -0.067 0.000 2.694 942 G HA2 0.860 4.821 3.960 0.001 0.000 0.290 942 G HA3 0.860 4.821 3.960 0.001 0.000 0.290 942 G C -0.259 174.593 174.900 -0.080 0.000 1.386 942 G CA -0.273 44.783 45.100 -0.073 0.000 0.872 942 G HN 1.696 nan 8.290 nan 0.000 0.475 943 G N -0.231 108.523 108.800 -0.075 0.000 2.675 943 G HA2 0.243 4.204 3.960 0.001 0.000 0.686 943 G HA3 0.243 4.204 3.960 0.001 0.000 0.686 943 G C 0.408 175.254 174.900 -0.091 0.000 1.215 943 G CA 0.398 45.455 45.100 -0.072 0.000 0.777 943 G HN 1.788 nan 8.290 nan 0.000 0.638 944 N N -0.965 117.690 118.700 -0.075 0.000 2.858 944 N HA -0.211 4.530 4.740 0.001 0.000 0.221 944 N C 0.996 176.454 175.510 -0.087 0.000 0.175 944 N CA 2.242 55.242 53.050 -0.082 0.000 4.001 944 N CB -1.062 37.364 38.487 -0.101 0.000 0.946 944 N HN 0.941 nan 8.380 nan 0.000 0.234 945 K N 1.392 121.710 120.400 -0.137 0.000 2.138 945 K HA 0.306 4.627 4.320 0.001 0.000 0.251 945 K C 0.590 177.182 176.600 -0.014 0.000 1.015 945 K CA -0.289 55.917 56.287 -0.135 0.000 0.917 945 K CB 0.665 32.916 32.500 -0.415 0.000 1.021 945 K HN 0.249 nan 8.250 nan 0.000 0.485 946 M N 1.968 121.620 119.600 0.088 0.000 2.251 946 M HA 0.008 4.489 4.480 0.001 0.000 0.346 946 M C -0.280 176.122 176.300 0.169 0.000 1.499 946 M CA 0.378 55.744 55.300 0.109 0.000 1.128 946 M CB 0.632 33.289 32.600 0.095 0.000 1.809 946 M HN 0.457 nan 8.290 nan 0.000 0.464 947 S N 2.433 118.199 115.700 0.111 0.000 2.554 947 S HA 0.423 4.894 4.470 0.001 0.000 0.278 947 S C 0.482 175.148 174.600 0.109 0.000 1.242 947 S CA -0.487 57.793 58.200 0.134 0.000 1.051 947 S CB 0.861 64.119 63.200 0.096 0.000 0.986 947 S HN 0.799 nan 8.310 nan 0.000 0.502 948 S N 4.018 119.788 115.700 0.117 0.000 2.651 948 S HA 0.141 4.612 4.470 0.001 0.000 0.246 948 S C 0.864 175.513 174.600 0.081 0.000 1.039 948 S CA -0.476 57.763 58.200 0.066 0.000 1.013 948 S CB -0.438 62.774 63.200 0.020 0.000 0.861 948 S HN 0.788 nan 8.310 nan 0.000 0.485 949 Y N 2.743 123.043 120.300 0.000 0.000 2.069 949 Y HA 0.023 4.574 4.550 0.001 0.000 0.278 949 Y C 0.866 176.750 175.900 -0.027 0.000 1.175 949 Y CA 1.578 59.674 58.100 -0.006 0.000 1.134 949 Y CB -0.344 38.115 38.460 -0.001 0.000 0.965 949 Y HN 0.564 nan 8.280 nan 0.000 0.498 950 A N -0.259 122.550 122.820 -0.018 0.000 2.411 950 A HA 0.564 4.885 4.320 0.001 0.000 0.285 950 A C -0.451 177.051 177.584 -0.137 0.000 1.129 950 A CA -0.246 51.709 52.037 -0.136 0.000 0.736 950 A CB -0.014 18.954 19.000 -0.054 0.000 1.186 950 A HN 0.509 nan 8.150 nan 0.000 0.445 951 I N -0.348 120.120 120.570 -0.169 0.000 3.597 951 I HA 0.257 4.428 4.170 0.001 0.000 0.323 951 I C 0.675 176.681 176.117 -0.185 0.000 1.535 951 I CA -0.119 61.081 61.300 -0.166 0.000 1.028 951 I CB 0.677 38.619 38.000 -0.096 0.000 1.354 951 I HN 0.198 nan 8.210 nan 0.000 0.544 952 S N 1.165 116.714 115.700 -0.252 0.000 2.383 952 S HA 0.008 4.479 4.470 0.001 0.000 0.227 952 S C 0.325 174.913 174.600 -0.020 0.000 1.026 952 S CA 1.507 59.635 58.200 -0.119 0.000 0.981 952 S CB -0.299 62.883 63.200 -0.029 0.000 0.818 952 S HN 0.760 nan 8.310 nan 0.000 0.472 953 Y N -0.501 119.795 120.300 -0.007 0.000 2.609 953 Y HA 0.808 5.358 4.550 0.001 0.000 0.342 953 Y C -0.575 175.325 175.900 -0.000 0.000 1.058 953 Y CA -2.159 55.939 58.100 -0.003 0.000 1.055 953 Y CB 0.430 38.888 38.460 -0.002 0.000 1.292 953 Y HN -0.283 nan 8.280 nan 0.000 0.476 954 R N 1.436 122.069 120.500 0.222 0.000 2.491 954 R HA 0.647 4.987 4.340 0.001 0.000 0.283 954 R C -0.674 175.738 176.300 0.186 0.000 1.072 954 R CA 0.498 56.676 56.100 0.129 0.000 1.048 954 R CB 0.468 30.825 30.300 0.094 0.000 0.983 954 R HN 0.970 nan 8.270 nan 0.000 0.450 955 A N 3.790 126.667 122.820 0.095 0.000 3.308 955 A HA 0.535 4.856 4.320 0.001 0.000 0.275 955 A C 0.589 178.206 177.584 0.055 0.000 0.950 955 A CA -0.001 52.096 52.037 0.100 0.000 0.987 955 A CB -0.360 18.691 19.000 0.084 0.000 1.146 955 A HN 1.104 nan 8.150 nan 0.000 0.488 956 G N 0.108 108.936 108.800 0.047 0.000 2.531 956 G HA2 0.368 4.329 3.960 0.001 0.000 0.274 956 G HA3 0.368 4.329 3.960 0.001 0.000 0.274 956 G C 0.849 175.761 174.900 0.020 0.000 1.159 956 G CA 0.302 45.420 45.100 0.030 0.000 0.969 956 G HN 2.602 nan 8.290 nan 0.000 0.554 957 G N -2.205 106.603 108.800 0.014 0.000 2.316 957 G HA2 0.788 4.749 3.960 0.001 0.000 0.296 957 G HA3 0.788 4.749 3.960 0.001 0.000 0.296 957 G C -0.568 174.336 174.900 0.006 0.000 1.399 957 G CA 0.958 46.063 45.100 0.008 0.000 0.833 957 G HN 2.580 nan 8.290 nan 0.000 0.565 958 S N -0.665 115.036 115.700 0.002 0.000 2.688 958 S HA 0.736 5.207 4.470 0.001 0.000 0.275 958 S C -1.192 173.407 174.600 -0.002 0.000 1.175 958 S CA -1.121 57.080 58.200 0.001 0.000 0.818 958 S CB 1.957 65.157 63.200 -0.000 0.000 1.157 958 S HN 0.676 nan 8.310 nan 0.000 0.482 959 N N 1.653 120.351 118.700 -0.003 0.000 2.487 959 N HA 0.436 5.177 4.740 0.001 0.000 0.292 959 N C 0.135 175.638 175.510 -0.011 0.000 1.108 959 N CA -0.159 52.888 53.050 -0.006 0.000 0.956 959 N CB 1.749 40.234 38.487 -0.003 0.000 1.176 959 N HN 0.918 nan 8.380 nan 0.000 0.484 960 T N -0.111 114.432 114.554 -0.018 0.000 2.734 960 T HA 0.097 4.448 4.350 0.001 0.000 0.314 960 T C 0.578 175.265 174.700 -0.020 0.000 1.057 960 T CA -0.295 61.787 62.100 -0.029 0.000 1.047 960 T CB 0.244 69.079 68.868 -0.054 0.000 0.991 960 T HN 0.288 nan 8.240 nan 0.000 0.540 961 N N 0.421 119.107 118.700 -0.023 0.000 2.399 961 N HA 0.501 5.242 4.740 0.001 0.000 0.250 961 N C 0.028 175.533 175.510 -0.008 0.000 1.272 961 N CA -0.016 53.026 53.050 -0.013 0.000 0.928 961 N CB 0.197 38.676 38.487 -0.013 0.000 1.158 961 N HN 1.021 nan 8.380 nan 0.000 0.463 962 A N -0.022 122.800 122.820 0.004 0.000 2.445 962 A HA 0.601 4.921 4.320 0.001 0.000 0.242 962 A C 0.013 177.610 177.584 0.022 0.000 1.075 962 A CA 0.299 52.347 52.037 0.018 0.000 0.777 962 A CB -0.268 18.745 19.000 0.022 0.000 1.013 962 A HN 0.746 nan 8.150 nan 0.000 0.493 963 A N -0.060 122.786 122.820 0.042 0.000 2.564 963 A HA 0.770 5.091 4.320 0.001 0.000 0.291 963 A C 0.518 178.160 177.584 0.096 0.000 1.102 963 A CA 0.023 52.092 52.037 0.054 0.000 0.660 963 A CB 0.100 19.120 19.000 0.033 0.000 1.283 963 A HN 2.643 nan 8.150 nan 0.000 0.430 964 G N -0.203 108.659 108.800 0.103 0.000 2.184 964 G HA2 -0.178 3.783 3.960 0.001 0.000 0.206 964 G HA3 -0.178 3.783 3.960 0.001 0.000 0.206 964 G C 0.005 175.051 174.900 0.243 0.000 0.995 964 G CA 0.120 45.307 45.100 0.146 0.000 0.651 964 G HN 0.871 nan 8.290 nan 0.000 0.511 965 N N 2.156 120.956 118.700 0.167 0.000 2.412 965 N HA 0.350 5.091 4.740 0.001 0.000 0.254 965 N C 0.333 175.946 175.510 0.170 0.000 1.232 965 N CA 1.421 54.550 53.050 0.131 0.000 0.880 965 N CB 0.141 38.661 38.487 0.056 0.000 1.076 965 N HN 0.844 nan 8.380 nan 0.000 0.458 966 H N -2.267 116.793 119.070 -0.016 0.000 2.935 966 H HA 0.402 4.959 4.556 0.001 0.000 0.297 966 H C -1.434 173.846 175.328 -0.079 0.000 1.423 966 H CA -0.882 55.125 56.048 -0.068 0.000 1.161 966 H CB 0.492 30.183 29.762 -0.117 0.000 1.841 966 H HN 0.472 nan 8.280 nan 0.000 0.506 967 S N 0.360 115.955 115.700 -0.175 0.000 2.651 967 S HA 0.586 5.057 4.470 0.001 0.000 0.279 967 S C -1.228 173.259 174.600 -0.187 0.000 1.148 967 S CA -0.848 57.264 58.200 -0.146 0.000 0.837 967 S CB 2.849 66.031 63.200 -0.031 0.000 1.138 967 S HN 0.830 nan 8.310 nan 0.000 0.478 968 H N 0.107 119.244 119.070 0.111 0.000 2.834 968 H HA 0.621 5.178 4.556 0.001 0.000 0.369 968 H C -0.329 175.070 175.328 0.119 0.000 1.174 968 H CA -0.570 55.559 56.048 0.134 0.000 1.165 968 H CB 1.909 31.770 29.762 0.163 0.000 1.820 968 H HN 0.921 nan 8.280 nan 0.000 0.558 969 T N -0.664 114.019 114.554 0.216 0.000 2.943 969 T HA 0.600 4.951 4.350 0.001 0.000 0.284 969 T C -0.341 174.466 174.700 0.179 0.000 1.015 969 T CA -0.758 61.383 62.100 0.068 0.000 1.042 969 T CB 0.811 69.662 68.868 -0.028 0.000 1.055 969 T HN 0.454 nan 8.240 nan 0.000 0.500 970 F N -0.904 119.103 119.950 0.095 0.000 2.599 970 F HA 0.852 5.380 4.527 0.001 0.000 0.311 970 F C -0.555 175.292 175.800 0.078 0.000 1.076 970 F CA -1.112 56.952 58.000 0.107 0.000 0.937 970 F CB 1.646 40.734 39.000 0.147 0.000 1.282 970 F HN 0.899 nan 8.300 nan 0.000 0.460 971 S N 1.293 117.141 115.700 0.247 0.000 2.579 971 S HA 0.917 5.388 4.470 0.001 0.000 0.272 971 S C -1.414 173.306 174.600 0.201 0.000 1.141 971 S CA -0.773 57.460 58.200 0.055 0.000 0.843 971 S CB 2.257 65.391 63.200 -0.110 0.000 1.122 971 S HN 1.430 nan 8.310 nan 0.000 0.468 972 F N -1.686 118.337 119.950 0.122 0.000 2.693 972 F HA 0.897 5.425 4.527 0.001 0.000 0.309 972 F C -0.279 175.555 175.800 0.057 0.000 1.129 972 F CA -0.841 57.211 58.000 0.087 0.000 0.948 972 F CB 0.824 39.881 39.000 0.095 0.000 1.315 972 F HN 0.905 nan 8.300 nan 0.000 0.447 973 G N 0.351 109.319 108.800 0.280 0.000 2.389 973 G HA2 0.553 4.514 3.960 0.001 0.000 0.328 973 G HA3 0.553 4.514 3.960 0.001 0.000 0.328 973 G C -0.644 174.438 174.900 0.302 0.000 1.133 973 G CA -0.355 44.882 45.100 0.229 0.000 0.891 973 G HN 1.024 nan 8.290 nan 0.000 0.485 974 T N -1.205 113.499 114.554 0.250 0.000 2.847 974 T HA 0.557 4.908 4.350 0.001 0.000 0.279 974 T C 1.095 175.831 174.700 0.060 0.000 0.984 974 T CA 0.125 62.303 62.100 0.130 0.000 0.988 974 T CB 1.040 69.965 68.868 0.094 0.000 1.040 974 T HN 1.080 nan 8.240 nan 0.000 0.528 975 S N 0.871 116.578 115.700 0.012 0.000 2.576 975 S HA 0.222 4.693 4.470 0.001 0.000 0.272 975 S C 0.428 175.039 174.600 0.018 0.000 1.352 975 S CA -0.635 57.569 58.200 0.007 0.000 1.021 975 S CB 0.217 63.407 63.200 -0.016 0.000 0.887 975 S HN 0.980 nan 8.310 nan 0.000 0.542 976 S N 1.025 116.739 115.700 0.023 0.000 2.528 976 S HA 0.585 5.056 4.470 0.001 0.000 0.277 976 S C -0.102 174.517 174.600 0.032 0.000 1.297 976 S CA 0.015 58.235 58.200 0.034 0.000 1.052 976 S CB -0.531 62.688 63.200 0.032 0.000 0.917 976 S HN 1.392 nan 8.310 nan 0.000 0.492 977 A N 2.970 125.821 122.820 0.052 0.000 2.588 977 A HA 0.808 5.129 4.320 0.001 0.000 0.290 977 A C 0.543 178.185 177.584 0.096 0.000 1.136 977 A CA -0.174 51.897 52.037 0.057 0.000 0.681 977 A CB 0.452 19.472 19.000 0.034 0.000 1.282 977 A HN 1.994 nan 8.150 nan 0.000 0.421 978 G N -0.198 108.658 108.800 0.093 0.000 2.159 978 G HA2 -0.117 3.844 3.960 0.001 0.000 0.227 978 G HA3 -0.117 3.844 3.960 0.001 0.000 0.227 978 G C -0.101 174.934 174.900 0.225 0.000 0.986 978 G CA 0.543 45.719 45.100 0.126 0.000 0.651 978 G HN 1.224 nan 8.290 nan 0.000 0.523 979 D N 1.486 121.981 120.400 0.158 0.000 2.443 979 D HA 0.500 5.141 4.640 0.001 0.000 0.239 979 D C 0.665 177.064 176.300 0.164 0.000 1.136 979 D CA 1.029 55.107 54.000 0.129 0.000 0.879 979 D CB 0.247 41.077 40.800 0.051 0.000 1.195 979 D HN 0.661 nan 8.370 nan 0.000 0.443 980 H N -0.747 118.307 119.070 -0.028 0.000 2.951 980 H HA 0.417 4.974 4.556 0.001 0.000 0.292 980 H C -1.801 173.468 175.328 -0.099 0.000 1.412 980 H CA -0.828 55.170 56.048 -0.083 0.000 1.206 980 H CB -0.023 29.663 29.762 -0.127 0.000 1.862 980 H HN 0.401 nan 8.280 nan 0.000 0.502 981 S N 0.644 116.215 115.700 -0.216 0.000 2.685 981 S HA 0.601 5.072 4.470 0.001 0.000 0.282 981 S C -1.212 173.245 174.600 -0.238 0.000 1.159 981 S CA -0.900 57.177 58.200 -0.205 0.000 0.833 981 S CB 2.883 66.031 63.200 -0.086 0.000 1.151 981 S HN 0.836 nan 8.310 nan 0.000 0.485 982 H N 0.163 119.255 119.070 0.038 0.000 2.834 982 H HA 0.694 5.251 4.556 0.001 0.000 0.369 982 H C -0.521 174.820 175.328 0.022 0.000 1.174 982 H CA -0.674 55.404 56.048 0.050 0.000 1.165 982 H CB 2.063 31.859 29.762 0.057 0.000 1.820 982 H HN 0.881 nan 8.280 nan 0.000 0.558 983 S N 0.461 116.252 115.700 0.152 0.000 2.593 983 S HA 0.533 5.004 4.470 0.001 0.000 0.297 983 S C -0.400 174.244 174.600 0.073 0.000 1.112 983 S CA -0.786 57.465 58.200 0.084 0.000 1.043 983 S CB 1.980 65.211 63.200 0.052 0.000 1.054 983 S HN 0.353 nan 8.310 nan 0.000 0.516 984 V N 1.733 121.671 119.914 0.039 0.000 2.525 984 V HA 0.736 4.857 4.120 0.001 0.000 0.299 984 V C 0.278 176.375 176.094 0.005 0.000 1.034 984 V CA -0.228 62.081 62.300 0.015 0.000 0.863 984 V CB 1.221 33.043 31.823 -0.003 0.000 0.999 984 V HN 1.274 nan 8.190 nan 0.000 0.423 985 G N 6.502 115.303 108.800 0.002 0.000 2.360 985 G HA2 0.394 4.354 3.960 0.001 0.000 0.279 985 G HA3 0.394 4.354 3.960 0.001 0.000 0.279 985 G C 0.615 175.507 174.900 -0.014 0.000 1.189 985 G CA -0.340 44.760 45.100 -0.001 0.000 0.941 985 G HN 0.669 nan 8.290 nan 0.000 0.445 986 I N 2.187 122.748 120.570 -0.015 0.000 2.499 986 I HA 0.231 4.402 4.170 0.001 0.000 0.243 986 I C 1.709 177.820 176.117 -0.010 0.000 1.085 986 I CA 1.538 62.819 61.300 -0.031 0.000 1.422 986 I CB -1.695 36.281 38.000 -0.040 0.000 1.165 986 I HN 0.713 nan 8.210 nan 0.000 0.440 987 G N 0.704 109.512 108.800 0.013 0.000 2.627 987 G HA2 0.066 4.027 3.960 0.001 0.000 0.214 987 G HA3 0.066 4.027 3.960 0.001 0.000 0.214 987 G C -0.549 174.390 174.900 0.066 0.000 1.331 987 G CA -0.241 44.876 45.100 0.028 0.000 0.891 987 G HN 0.763 nan 8.290 nan 0.000 0.539 988 A N 0.287 123.147 122.820 0.067 0.000 2.322 988 A HA 1.024 5.345 4.320 0.001 0.000 0.327 988 A C -0.050 177.616 177.584 0.135 0.000 1.134 988 A CA 0.591 52.676 52.037 0.080 0.000 0.831 988 A CB 1.423 20.433 19.000 0.018 0.000 1.288 988 A HN 2.374 nan 8.150 nan 0.000 0.472 989 H N -1.169 117.884 119.070 -0.027 0.000 3.014 989 H HA 0.753 5.310 4.556 0.001 0.000 0.337 989 H C -1.171 174.104 175.328 -0.089 0.000 1.320 989 H CA 0.023 56.024 56.048 -0.079 0.000 1.128 989 H CB 0.953 30.639 29.762 -0.126 0.000 1.862 989 H HN 0.903 nan 8.280 nan 0.000 0.536 990 T N -1.194 113.265 114.554 -0.157 0.000 2.887 990 T HA 0.509 4.860 4.350 0.001 0.000 0.292 990 T C -0.665 173.920 174.700 -0.193 0.000 1.087 990 T CA -0.834 61.174 62.100 -0.154 0.000 1.009 990 T CB 2.628 71.463 68.868 -0.055 0.000 1.203 990 T HN 0.761 nan 8.240 nan 0.000 0.518 991 H N -0.205 118.894 119.070 0.049 0.000 2.797 991 H HA 0.639 5.195 4.556 0.001 0.000 0.362 991 H C -0.110 175.232 175.328 0.022 0.000 1.183 991 H CA -0.792 55.286 56.048 0.051 0.000 1.197 991 H CB 2.001 31.791 29.762 0.048 0.000 1.835 991 H HN 0.932 nan 8.280 nan 0.000 0.567 992 T N -1.403 113.246 114.554 0.157 0.000 2.925 992 T HA 0.501 4.851 4.350 0.001 0.000 0.285 992 T C -0.330 174.414 174.700 0.073 0.000 1.021 992 T CA -0.881 61.271 62.100 0.088 0.000 1.042 992 T CB 1.584 70.484 68.868 0.054 0.000 1.037 992 T HN 0.297 nan 8.240 nan 0.000 0.481 993 V N 1.155 121.095 119.914 0.043 0.000 2.569 993 V HA 0.732 4.853 4.120 0.001 0.000 0.301 993 V C -0.315 175.789 176.094 0.018 0.000 1.044 993 V CA -0.816 61.497 62.300 0.021 0.000 0.874 993 V CB 1.052 32.878 31.823 0.006 0.000 1.002 993 V HN 1.415 nan 8.190 nan 0.000 0.424 994 A N 7.185 130.014 122.820 0.014 0.000 2.347 994 A HA 0.511 4.832 4.320 0.001 0.000 0.287 994 A C 0.828 178.420 177.584 0.013 0.000 1.199 994 A CA -0.393 51.653 52.037 0.015 0.000 0.851 994 A CB 0.209 19.217 19.000 0.013 0.000 1.118 994 A HN 0.803 nan 8.150 nan 0.000 0.525 995 I N 2.105 122.686 120.570 0.019 0.000 2.716 995 I HA 0.102 4.273 4.170 0.001 0.000 0.259 995 I C 1.580 177.715 176.117 0.029 0.000 1.172 995 I CA 1.612 62.924 61.300 0.020 0.000 1.478 995 I CB -2.270 35.746 38.000 0.026 0.000 1.104 995 I HN 0.955 nan 8.210 nan 0.000 0.439 996 G N 1.391 110.211 108.800 0.033 0.000 2.642 996 G HA2 -0.198 3.763 3.960 0.001 0.000 0.231 996 G HA3 -0.198 3.763 3.960 0.001 0.000 0.231 996 G C -0.008 174.931 174.900 0.065 0.000 1.338 996 G CA 0.028 45.150 45.100 0.037 0.000 0.883 996 G HN 0.615 nan 8.290 nan 0.000 0.570 997 S N 0.129 115.867 115.700 0.064 0.000 2.677 997 S HA 0.931 5.402 4.470 0.001 0.000 0.304 997 S C -0.387 174.284 174.600 0.118 0.000 1.108 997 S CA 0.383 58.623 58.200 0.066 0.000 0.944 997 S CB 2.391 65.592 63.200 0.003 0.000 1.127 997 S HN 2.359 nan 8.310 nan 0.000 0.511 998 H N -1.473 117.573 119.070 -0.040 0.000 2.950 998 H HA 0.714 5.271 4.556 0.001 0.000 0.307 998 H C -0.565 174.703 175.328 -0.101 0.000 1.403 998 H CA -0.703 55.292 56.048 -0.088 0.000 1.145 998 H CB 0.978 30.667 29.762 -0.123 0.000 1.844 998 H HN 1.072 nan 8.280 nan 0.000 0.515 999 G N -0.451 108.212 108.800 -0.230 0.000 2.911 999 G HA2 0.497 4.458 3.960 0.001 0.000 0.299 999 G HA3 0.497 4.458 3.960 0.001 0.000 0.299 999 G C -1.612 173.088 174.900 -0.334 0.000 1.283 999 G CA -0.703 44.267 45.100 -0.217 0.000 0.805 999 G HN 0.755 nan 8.290 nan 0.000 0.548 1000 H N -1.095 117.995 119.070 0.034 0.000 3.012 1000 H HA 0.395 4.952 4.556 0.001 0.000 0.367 1000 H C -0.898 174.443 175.328 0.022 0.000 1.211 1000 H CA -0.461 55.614 56.048 0.046 0.000 1.139 1000 H CB 2.031 31.824 29.762 0.052 0.000 1.838 1000 H HN 0.441 nan 8.280 nan 0.000 0.550 1001 T N 3.645 118.281 114.554 0.137 0.000 2.761 1001 T HA 0.221 4.572 4.350 0.001 0.000 0.296 1001 T C 0.724 175.469 174.700 0.075 0.000 0.934 1001 T CA -0.479 61.669 62.100 0.080 0.000 1.091 1001 T CB -0.071 68.828 68.868 0.052 0.000 0.896 1001 T HN 0.203 nan 8.240 nan 0.000 0.515 1002 I N 4.046 124.646 120.570 0.051 0.000 2.336 1002 I HA 0.290 4.461 4.170 0.001 0.000 0.292 1002 I C 0.562 176.690 176.117 0.017 0.000 0.991 1002 I CA -0.541 60.777 61.300 0.030 0.000 1.227 1002 I CB 1.000 39.013 38.000 0.023 0.000 1.366 1002 I HN 0.536 nan 8.210 nan 0.000 0.466 1003 T N 5.690 120.250 114.554 0.010 0.000 2.779 1003 T HA 0.538 4.889 4.350 0.001 0.000 0.280 1003 T C 0.034 174.730 174.700 -0.006 0.000 0.987 1003 T CA -0.500 61.602 62.100 0.004 0.000 0.966 1003 T CB 2.167 71.038 68.868 0.005 0.000 0.933 1003 T HN 0.231 nan 8.240 nan 0.000 0.442 1004 V N 4.485 124.393 119.914 -0.010 0.000 2.427 1004 V HA 0.378 4.498 4.120 0.001 0.000 0.286 1004 V C 0.055 176.138 176.094 -0.019 0.000 1.034 1004 V CA -1.074 61.212 62.300 -0.022 0.000 0.893 1004 V CB 1.371 33.176 31.823 -0.029 0.000 0.982 1004 V HN 0.776 nan 8.190 nan 0.000 0.452 1005 N N 2.092 120.777 118.700 -0.024 0.000 2.524 1005 N HA 0.212 4.953 4.740 0.001 0.000 0.283 1005 N C 0.131 175.633 175.510 -0.013 0.000 1.142 1005 N CA -0.178 52.863 53.050 -0.015 0.000 0.984 1005 N CB 1.481 39.959 38.487 -0.015 0.000 1.155 1005 N HN 0.655 nan 8.380 nan 0.000 0.467 1006 S N 0.179 115.879 115.700 -0.001 0.000 2.558 1006 S HA 0.060 4.531 4.470 0.001 0.000 0.293 1006 S C -0.304 174.300 174.600 0.007 0.000 1.292 1006 S CA 0.245 58.450 58.200 0.009 0.000 1.063 1006 S CB -0.108 63.099 63.200 0.012 0.000 0.831 1006 S HN 0.438 nan 8.310 nan 0.000 0.499 1007 T N 3.475 118.041 114.554 0.019 0.000 2.893 1007 T HA 0.771 5.122 4.350 0.001 0.000 0.293 1007 T C 0.126 174.846 174.700 0.033 0.000 1.027 1007 T CA 0.196 62.308 62.100 0.020 0.000 0.988 1007 T CB 1.416 70.294 68.868 0.016 0.000 1.043 1007 T HN 1.275 nan 8.240 nan 0.000 0.461 1008 G N 2.873 111.687 108.800 0.023 0.000 2.353 1008 G HA2 0.046 4.006 3.960 0.001 0.000 0.615 1008 G HA3 0.046 4.006 3.960 0.001 0.000 0.615 1008 G C -1.720 173.191 174.900 0.019 0.000 1.280 1008 G CA -1.032 44.082 45.100 0.024 0.000 1.000 1008 G HN 0.669 nan 8.290 nan 0.000 0.516 1009 N N -0.910 117.801 118.700 0.018 0.000 2.483 1009 N HA 0.573 5.314 4.740 0.001 0.000 0.285 1009 N C 1.612 177.132 175.510 0.018 0.000 1.210 1009 N CA 0.123 53.183 53.050 0.015 0.000 0.931 1009 N CB 0.968 39.463 38.487 0.013 0.000 1.220 1009 N HN 0.581 nan 8.380 nan 0.000 0.542 1010 T N 0.098 114.662 114.554 0.016 0.000 2.685 1010 T HA -0.159 4.192 4.350 0.001 0.000 0.268 1010 T C 0.298 175.009 174.700 0.019 0.000 1.034 1010 T CA 1.559 63.669 62.100 0.017 0.000 1.149 1010 T CB -0.096 68.781 68.868 0.015 0.000 0.860 1010 T HN 0.446 nan 8.240 nan 0.000 0.449 1011 E N 0.894 121.105 120.200 0.020 0.000 2.244 1011 E HA 0.375 4.726 4.350 0.001 0.000 0.266 1011 E C -0.859 175.754 176.600 0.022 0.000 0.914 1011 E CA -0.809 55.604 56.400 0.022 0.000 0.794 1011 E CB 1.113 30.827 29.700 0.022 0.000 1.210 1011 E HN -0.007 nan 8.360 nan 0.000 0.414 1012 N N 1.383 120.097 118.700 0.023 0.000 2.430 1012 N HA 0.109 4.850 4.740 0.001 0.000 0.265 1012 N C -1.257 174.265 175.510 0.021 0.000 1.100 1012 N CA 0.201 53.263 53.050 0.021 0.000 0.961 1012 N CB 0.647 39.148 38.487 0.023 0.000 1.075 1012 N HN 0.447 nan 8.380 nan 0.000 0.478 1013 T N -0.389 114.176 114.554 0.018 0.000 2.906 1013 T HA 0.678 5.028 4.350 0.001 0.000 0.295 1013 T C -0.054 174.656 174.700 0.016 0.000 1.061 1013 T CA -0.897 61.215 62.100 0.020 0.000 1.000 1013 T CB 0.850 69.730 68.868 0.020 0.000 1.103 1013 T HN 0.202 nan 8.240 nan 0.000 0.486 1014 V N -0.771 119.156 119.914 0.020 0.000 3.096 1014 V HA 0.655 4.775 4.120 0.001 0.000 0.319 1014 V C -0.053 176.054 176.094 0.020 0.000 1.103 1014 V CA -1.522 60.789 62.300 0.018 0.000 1.016 1014 V CB 0.931 32.766 31.823 0.019 0.000 1.090 1014 V HN 0.998 nan 8.190 nan 0.000 0.449 1015 K N 2.918 123.328 120.400 0.017 0.000 2.453 1015 K HA 0.165 4.486 4.320 0.001 0.000 0.280 1015 K C -0.382 176.236 176.600 0.029 0.000 1.045 1015 K CA 0.743 57.041 56.287 0.019 0.000 1.059 1015 K CB -0.297 32.211 32.500 0.014 0.000 0.901 1015 K HN 1.018 nan 8.250 nan 0.000 0.475 1016 N N 1.961 120.680 118.700 0.033 0.000 2.396 1016 N HA 0.454 5.195 4.740 0.001 0.000 0.275 1016 N C -1.208 174.333 175.510 0.051 0.000 1.218 1016 N CA -0.806 52.275 53.050 0.051 0.000 0.812 1016 N CB 1.189 39.712 38.487 0.059 0.000 1.592 1016 N HN 0.274 nan 8.380 nan 0.000 0.480 1017 I N 0.526 121.151 120.570 0.091 0.000 2.474 1017 I HA 0.589 4.760 4.170 0.001 0.000 0.294 1017 I C -0.094 176.091 176.117 0.113 0.000 1.005 1017 I CA -1.289 60.055 61.300 0.074 0.000 1.113 1017 I CB 1.896 39.956 38.000 0.100 0.000 1.289 1017 I HN 0.809 nan 8.210 nan 0.000 0.436 1018 A N 6.757 129.555 122.820 -0.036 0.000 2.362 1018 A HA 0.676 4.996 4.320 0.001 0.000 0.276 1018 A C -1.004 176.455 177.584 -0.208 0.000 1.153 1018 A CA 0.181 52.194 52.037 -0.040 0.000 0.813 1018 A CB -0.062 18.898 19.000 -0.067 0.000 1.081 1018 A HN 0.564 nan 8.150 nan 0.000 0.507 1019 F N 1.104 120.956 119.950 -0.163 0.000 2.577 1019 F HA 0.350 4.878 4.527 0.002 0.000 0.318 1019 F C 0.298 175.975 175.800 -0.205 0.000 1.065 1019 F CA -0.854 57.013 58.000 -0.222 0.000 0.929 1019 F CB 2.040 40.844 39.000 -0.327 0.000 1.237 1019 F HN 0.473 nan 8.300 nan 0.000 0.468 1020 N N 2.071 120.806 118.700 0.058 0.000 2.406 1020 N HA 0.110 4.851 4.740 0.001 0.000 0.251 1020 N C -1.143 174.434 175.510 0.113 0.000 1.069 1020 N CA -0.153 52.954 53.050 0.096 0.000 0.947 1020 N CB 0.380 38.960 38.487 0.154 0.000 1.111 1020 N HN 0.501 nan 8.380 nan 0.000 0.497 1021 Y N 2.678 123.075 120.300 0.161 0.000 2.544 1021 Y HA 0.094 4.646 4.550 0.004 0.000 0.330 1021 Y C 1.305 177.273 175.900 0.113 0.000 1.136 1021 Y CA -0.146 58.034 58.100 0.134 0.000 1.417 1021 Y CB 0.445 38.966 38.460 0.102 0.000 1.229 1021 Y HN 0.400 nan 8.280 nan 0.000 0.532 1022 I N 1.133 121.881 120.570 0.295 0.000 3.239 1022 I HA 0.881 5.052 4.170 0.001 0.000 0.314 1022 I C -1.754 174.491 176.117 0.212 0.000 1.126 1022 I CA -1.174 60.236 61.300 0.183 0.000 0.973 1022 I CB 2.309 40.343 38.000 0.058 0.000 1.252 1022 I HN 0.339 nan 8.210 nan 0.000 0.463 1023 V N 2.278 122.309 119.914 0.195 0.000 2.888 1023 V HA 0.487 4.608 4.120 0.001 0.000 0.309 1023 V C -0.667 175.523 176.094 0.158 0.000 1.114 1023 V CA -0.659 61.754 62.300 0.188 0.000 0.940 1023 V CB 2.314 34.179 31.823 0.070 0.000 1.021 1023 V HN 0.913 nan 8.190 nan 0.000 0.426 1024 R N 3.975 124.536 120.500 0.102 0.000 2.389 1024 R HA 0.309 4.650 4.340 0.001 0.000 0.295 1024 R C 0.170 176.281 176.300 -0.316 0.000 1.075 1024 R CA -0.381 55.524 56.100 -0.325 0.000 1.005 1024 R CB 1.031 31.153 30.300 -0.297 0.000 0.987 1024 R HN 0.726 nan 8.270 nan 0.000 0.452 1025 L N 3.347 124.301 121.223 -0.448 0.000 2.102 1025 L HA 0.259 4.600 4.340 0.001 0.000 0.202 1025 L C 0.696 177.411 176.870 -0.258 0.000 1.076 1025 L CA 1.708 56.243 54.840 -0.508 0.000 0.761 1025 L CB -0.765 40.851 42.059 -0.738 0.000 0.921 1025 L HN 0.818 nan 8.230 nan 0.000 0.444 1026 A N 0.000 122.724 122.820 -0.160 0.000 2.254 1026 A HA 0.000 4.321 4.320 0.001 0.000 0.244 1026 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1026 A CB 0.000 19.071 19.000 0.118 0.000 0.831 1026 A HN 0.000 nan 8.150 nan 0.000 0.486