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_A 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 0.000 174.624 174.600 0.041 0.000 1.055 811 S CA 0.000 58.218 58.200 0.029 0.000 1.107 811 S CB 0.000 63.220 63.200 0.033 0.000 0.593 812 S N 0.263 116.006 115.700 0.071 0.000 2.453 812 S HA 0.091 4.561 4.470 0.001 0.000 0.231 812 S C 0.188 174.887 174.600 0.165 0.000 1.005 812 S CA 0.516 58.772 58.200 0.093 0.000 0.949 812 S CB -0.469 62.787 63.200 0.093 0.000 0.774 812 S HN 0.967 nan 8.310 nan 0.000 0.510 813 Y N 3.047 123.361 120.300 0.022 0.000 2.402 813 Y HA 0.474 5.024 4.550 0.000 0.000 0.325 813 Y C -2.702 173.209 175.900 0.019 0.000 1.009 813 Y CA -2.626 55.491 58.100 0.028 0.000 1.278 813 Y CB 1.323 39.812 38.460 0.049 0.000 1.105 813 Y HN 0.098 nan 8.280 nan 0.000 0.476 814 P HA 0.115 nan 4.420 nan 0.000 0.268 814 P C -0.167 177.091 177.300 -0.071 0.000 1.205 814 P CA 0.158 63.193 63.100 -0.110 0.000 0.771 814 P CB 1.225 32.828 31.700 -0.161 0.000 0.858 815 I N 1.654 122.203 120.570 -0.035 0.000 2.668 815 I HA 0.137 4.308 4.170 0.001 0.000 0.285 815 I C 1.694 177.784 176.117 -0.045 0.000 1.168 815 I CA 1.799 63.084 61.300 -0.026 0.000 1.424 815 I CB -0.412 37.562 38.000 -0.043 0.000 1.377 815 I HN 0.800 nan 8.210 nan 0.000 0.560 816 G N 4.212 113.020 108.800 0.013 0.000 2.307 816 G HA2 -0.173 3.788 3.960 0.001 0.000 0.210 816 G HA3 -0.173 3.788 3.960 0.001 0.000 0.210 816 G C 0.421 175.372 174.900 0.085 0.000 1.005 816 G CA -0.199 44.936 45.100 0.059 0.000 0.634 816 G HN 0.967 nan 8.290 nan 0.000 0.496 817 A N 2.559 125.379 122.820 0.001 0.000 2.477 817 A HA 0.607 4.928 4.320 0.001 0.000 0.246 817 A C -1.490 176.252 177.584 0.263 0.000 1.078 817 A CA -0.256 51.789 52.037 0.013 0.000 0.770 817 A CB 0.066 18.858 19.000 -0.348 0.000 1.011 817 A HN 0.291 nan 8.150 nan 0.000 0.494 818 P HA 0.374 nan 4.420 nan 0.000 0.275 818 P C -0.853 176.715 177.300 0.447 0.000 1.227 818 P CA 0.183 63.458 63.100 0.291 0.000 0.781 818 P CB 0.746 32.474 31.700 0.048 0.000 0.906 819 I N 5.205 126.029 120.570 0.424 0.000 2.406 819 I HA 0.297 4.468 4.170 0.001 0.000 0.290 819 I C -2.195 174.046 176.117 0.206 0.000 0.999 819 I CA -2.782 58.669 61.300 0.252 0.000 1.124 819 I CB 2.450 40.517 38.000 0.111 0.000 1.289 819 I HN 0.118 nan 8.210 nan 0.000 0.441 820 P HA 0.034 nan 4.420 nan 0.000 0.286 820 P C -1.211 176.115 177.300 0.044 0.000 1.321 820 P CA -0.200 62.727 63.100 -0.288 0.000 0.790 820 P CB 0.485 31.805 31.700 -0.633 0.000 0.897 821 W N 8.023 129.304 121.300 -0.032 0.000 2.475 821 W HA 0.304 4.965 4.660 0.001 0.000 0.317 821 W C -2.050 174.547 176.519 0.130 0.000 1.046 821 W CA -2.981 54.378 57.345 0.023 0.000 1.215 821 W CB 2.812 32.223 29.460 -0.081 0.000 1.335 821 W HN 0.309 nan 8.180 nan 0.000 0.471 822 P HA 0.005 nan 4.420 nan 0.000 0.257 822 P C -0.013 176.898 177.300 -0.648 0.000 1.325 822 P CA 0.421 63.182 63.100 -0.565 0.000 0.850 822 P CB 0.710 32.138 31.700 -0.453 0.000 1.324 823 S N -0.434 114.801 115.700 -0.774 0.000 2.570 823 S HA 0.356 4.827 4.470 0.001 0.000 0.286 823 S C 0.453 175.004 174.600 -0.083 0.000 1.099 823 S CA -0.544 57.413 58.200 -0.405 0.000 0.913 823 S CB 1.385 64.346 63.200 -0.399 0.000 1.085 823 S HN -0.296 nan 8.310 nan 0.000 0.480 824 D N 1.710 122.097 120.400 -0.022 0.000 2.347 824 D HA 0.106 4.747 4.640 0.001 0.000 0.215 824 D C -0.025 176.346 176.300 0.118 0.000 0.976 824 D CA 0.651 54.683 54.000 0.054 0.000 0.884 824 D CB 0.088 40.895 40.800 0.012 0.000 0.915 824 D HN 0.382 nan 8.370 nan 0.000 0.526 825 S N 0.679 116.475 115.700 0.161 0.000 2.400 825 S HA 0.218 4.689 4.470 0.001 0.000 0.295 825 S C 0.181 174.959 174.600 0.297 0.000 1.113 825 S CA -0.495 57.818 58.200 0.187 0.000 1.064 825 S CB 1.450 64.744 63.200 0.156 0.000 0.990 825 S HN -0.123 nan 8.310 nan 0.000 0.502 826 V N 6.745 126.740 119.914 0.135 0.000 2.455 826 V HA 0.211 4.332 4.120 0.001 0.000 0.273 826 V C -1.794 174.227 176.094 -0.122 0.000 1.045 826 V CA -1.733 60.543 62.300 -0.040 0.000 0.976 826 V CB 0.248 32.066 31.823 -0.008 0.000 0.993 826 V HN 0.602 nan 8.190 nan 0.000 0.475 827 P HA 0.205 nan 4.420 nan 0.000 0.268 827 P C -0.196 177.131 177.300 0.045 0.000 1.208 827 P CA -0.175 62.785 63.100 -0.234 0.000 0.777 827 P CB 0.425 31.759 31.700 -0.611 0.000 0.875 828 A N 1.861 124.730 122.820 0.081 0.000 2.540 828 A HA 0.412 4.732 4.320 0.001 0.000 0.239 828 A C 1.519 179.188 177.584 0.143 0.000 1.061 828 A CA 0.733 52.828 52.037 0.096 0.000 0.758 828 A CB -1.248 17.786 19.000 0.056 0.000 0.991 828 A HN 0.948 nan 8.150 nan 0.000 0.502 829 G N 0.566 109.384 108.800 0.030 0.000 2.195 829 G HA2 -0.213 3.747 3.960 0.001 0.000 0.246 829 G HA3 -0.213 3.747 3.960 0.001 0.000 0.246 829 G C -0.040 174.643 174.900 -0.362 0.000 0.984 829 G CA 0.451 45.452 45.100 -0.165 0.000 0.633 829 G HN 0.768 nan 8.290 nan 0.000 0.525 830 F N 0.841 120.717 119.950 -0.123 0.000 2.575 830 F HA 0.861 5.389 4.527 0.001 0.000 0.330 830 F C 0.486 176.209 175.800 -0.128 0.000 1.056 830 F CA -0.450 57.464 58.000 -0.144 0.000 0.964 830 F CB 2.167 41.043 39.000 -0.207 0.000 1.258 830 F HN 0.423 nan 8.300 nan 0.000 0.484 831 A N 1.272 124.135 122.820 0.071 0.000 2.475 831 A HA 0.736 5.057 4.320 0.001 0.000 0.301 831 A C -1.257 176.350 177.584 0.038 0.000 1.059 831 A CA -0.750 51.293 52.037 0.010 0.000 0.710 831 A CB 1.053 20.007 19.000 -0.076 0.000 1.288 831 A HN 0.737 nan 8.150 nan 0.000 0.408 832 L N 1.756 123.004 121.223 0.041 0.000 2.485 832 L HA 0.160 4.501 4.340 0.001 0.000 0.275 832 L C 0.407 177.305 176.870 0.046 0.000 1.207 832 L CA 0.508 55.388 54.840 0.066 0.000 0.855 832 L CB 0.390 42.489 42.059 0.066 0.000 1.114 832 L HN 0.683 nan 8.230 nan 0.000 0.485 833 M N 4.098 123.742 119.600 0.075 0.000 2.201 833 M HA 0.142 4.623 4.480 0.001 0.000 0.345 833 M C 0.181 176.498 176.300 0.028 0.000 1.352 833 M CA 0.497 55.814 55.300 0.028 0.000 1.218 833 M CB 0.191 32.818 32.600 0.044 0.000 1.512 833 M HN 0.579 nan 8.290 nan 0.000 0.447 834 E N 1.340 121.542 120.200 0.003 0.000 2.810 834 E HA 0.227 4.578 4.350 0.001 0.000 0.214 834 E C 0.918 177.518 176.600 -0.000 0.000 0.980 834 E CA -0.065 56.343 56.400 0.014 0.000 1.159 834 E CB 1.111 30.825 29.700 0.023 0.000 1.047 834 E HN 1.078 nan 8.360 nan 0.000 0.484 835 G N 2.652 111.440 108.800 -0.021 0.000 2.141 835 G HA2 -0.278 3.683 3.960 0.001 0.000 0.242 835 G HA3 -0.278 3.683 3.960 0.001 0.000 0.242 835 G C 0.256 175.148 174.900 -0.013 0.000 0.982 835 G CA 0.398 45.485 45.100 -0.022 0.000 0.662 835 G HN 0.270 nan 8.290 nan 0.000 0.527 836 Q N 1.180 120.977 119.800 -0.006 0.000 2.306 836 Q HA 0.554 4.895 4.340 0.001 0.000 0.241 836 Q C 0.501 176.523 176.000 0.037 0.000 0.948 836 Q CA 0.325 56.136 55.803 0.014 0.000 0.886 836 Q CB 0.640 29.390 28.738 0.019 0.000 1.227 836 Q HN 0.744 nan 8.270 nan 0.000 0.457 837 T N -0.172 114.397 114.554 0.026 0.000 2.868 837 T HA 0.573 4.924 4.350 0.001 0.000 0.292 837 T C 0.067 174.829 174.700 0.104 0.000 1.028 837 T CA -0.566 61.535 62.100 0.001 0.000 1.059 837 T CB 0.221 69.065 68.868 -0.041 0.000 0.991 837 T HN 0.558 nan 8.240 nan 0.000 0.531 838 F N -1.420 118.531 119.950 0.002 0.000 2.643 838 F HA 0.618 5.146 4.527 0.002 0.000 0.314 838 F C -0.847 175.018 175.800 0.108 0.000 1.096 838 F CA -1.603 56.423 58.000 0.044 0.000 0.953 838 F CB 1.148 40.131 39.000 -0.029 0.000 1.345 838 F HN 0.470 nan 8.300 nan 0.000 0.468 839 D N 1.940 122.535 120.400 0.324 0.000 2.336 839 D HA 0.163 4.803 4.640 0.001 0.000 0.249 839 D C 0.521 176.989 176.300 0.281 0.000 1.213 839 D CA 0.123 54.230 54.000 0.179 0.000 0.870 839 D CB 1.504 42.405 40.800 0.168 0.000 1.076 839 D HN 0.703 nan 8.370 nan 0.000 0.483 840 K N 1.196 121.622 120.400 0.044 0.000 2.147 840 K HA -0.092 4.229 4.320 0.001 0.000 0.205 840 K C 2.027 178.722 176.600 0.158 0.000 1.049 840 K CA 0.955 57.332 56.287 0.150 0.000 0.936 840 K CB 0.201 32.704 32.500 0.005 0.000 0.722 840 K HN 0.235 nan 8.250 nan 0.000 0.446 841 S N 0.521 116.264 115.700 0.072 0.000 2.368 841 S HA -0.140 4.331 4.470 0.001 0.000 0.225 841 S C 2.051 176.643 174.600 -0.014 0.000 1.030 841 S CA 1.257 59.473 58.200 0.027 0.000 0.999 841 S CB -0.181 63.019 63.200 0.000 0.000 0.844 841 S HN 0.453 nan 8.310 nan 0.000 0.459 842 A N -0.082 122.706 122.820 -0.053 0.000 2.014 842 A HA 0.083 4.404 4.320 0.001 0.000 0.218 842 A C 0.331 177.587 177.584 -0.546 0.000 1.163 842 A CA 0.806 52.654 52.037 -0.314 0.000 0.652 842 A CB -0.259 18.497 19.000 -0.407 0.000 0.808 842 A HN 0.540 nan 8.150 nan 0.000 0.449 843 Y N -0.665 119.713 120.300 0.129 0.000 2.562 843 Y HA 0.280 4.830 4.550 0.001 0.000 0.363 843 Y C -1.828 174.137 175.900 0.108 0.000 0.991 843 Y CA -2.411 55.736 58.100 0.077 0.000 1.121 843 Y CB 0.733 39.193 38.460 0.000 0.000 1.159 843 Y HN 0.185 nan 8.280 nan 0.000 0.651 844 P HA -0.190 nan 4.420 nan 0.000 0.216 844 P C 1.026 178.389 177.300 0.106 0.000 1.150 844 P CA 1.606 64.775 63.100 0.114 0.000 0.837 844 P CB 0.591 32.320 31.700 0.049 0.000 0.786 845 K N -0.915 119.531 120.400 0.077 0.000 2.155 845 K HA -0.052 4.269 4.320 0.001 0.000 0.203 845 K C 2.125 178.743 176.600 0.031 0.000 1.052 845 K CA 0.582 56.892 56.287 0.038 0.000 0.948 845 K CB -0.565 31.942 32.500 0.011 0.000 0.728 845 K HN 0.038 nan 8.250 nan 0.000 0.448 846 L N 0.733 121.977 121.223 0.035 0.000 2.217 846 L HA -0.022 4.319 4.340 0.001 0.000 0.211 846 L C 2.017 178.981 176.870 0.156 0.000 1.107 846 L CA 1.279 56.096 54.840 -0.039 0.000 0.783 846 L CB -0.310 41.533 42.059 -0.360 0.000 0.919 846 L HN 0.050 nan 8.230 nan 0.000 0.442 847 A N -1.546 121.461 122.820 0.312 0.000 2.066 847 A HA -0.045 4.276 4.320 0.001 0.000 0.218 847 A C 2.193 179.892 177.584 0.191 0.000 1.157 847 A CA 1.358 53.641 52.037 0.410 0.000 0.670 847 A CB -0.733 18.476 19.000 0.348 0.000 0.804 847 A HN 0.263 nan 8.150 nan 0.000 0.453 848 V N -0.119 119.852 119.914 0.094 0.000 2.295 848 V HA -0.254 3.867 4.120 0.001 0.000 0.246 848 V C 3.062 179.125 176.094 -0.052 0.000 1.049 848 V CA 2.000 64.309 62.300 0.016 0.000 1.024 848 V CB -1.148 30.670 31.823 -0.009 0.000 0.648 848 V HN 0.590 nan 8.190 nan 0.000 0.447 849 A N -1.377 121.369 122.820 -0.124 0.000 1.933 849 A HA -0.116 4.205 4.320 0.001 0.000 0.218 849 A C 1.031 178.291 177.584 -0.539 0.000 1.175 849 A CA 1.380 53.181 52.037 -0.395 0.000 0.628 849 A CB -0.382 18.299 19.000 -0.533 0.000 0.814 849 A HN 0.617 nan 8.150 nan 0.000 0.444 850 Y N -1.590 118.792 120.300 0.137 0.000 2.787 850 Y HA 0.366 4.917 4.550 0.001 0.000 0.352 850 Y C -2.146 173.859 175.900 0.175 0.000 1.027 850 Y CA -2.269 55.940 58.100 0.181 0.000 1.219 850 Y CB 0.916 39.544 38.460 0.279 0.000 1.110 850 Y HN 0.152 nan 8.280 nan 0.000 0.614 851 P HA -0.165 nan 4.420 nan 0.000 0.222 851 P C 1.601 178.936 177.300 0.057 0.000 1.147 851 P CA 1.698 64.858 63.100 0.100 0.000 0.790 851 P CB 0.312 32.043 31.700 0.052 0.000 0.780 852 S N -1.419 114.326 115.700 0.076 0.000 2.474 852 S HA 0.023 4.494 4.470 0.001 0.000 0.235 852 S C 1.789 176.338 174.600 -0.085 0.000 0.997 852 S CA 0.818 59.027 58.200 0.014 0.000 0.949 852 S CB -1.625 61.601 63.200 0.043 0.000 0.766 852 S HN 0.282 nan 8.310 nan 0.000 0.517 853 G N 0.044 108.750 108.800 -0.156 0.000 2.160 853 G HA2 -0.214 3.747 3.960 0.001 0.000 0.251 853 G HA3 -0.214 3.747 3.960 0.001 0.000 0.251 853 G C -0.070 174.537 174.900 -0.489 0.000 1.008 853 G CA 0.184 44.864 45.100 -0.701 0.000 0.724 853 G HN 0.859 nan 8.290 nan 0.000 0.514 854 V N 1.210 121.086 119.914 -0.062 0.000 2.487 854 V HA 0.530 4.651 4.120 0.001 0.000 0.298 854 V C 0.657 176.737 176.094 -0.022 0.000 1.028 854 V CA -0.959 61.342 62.300 0.002 0.000 0.860 854 V CB 1.805 33.617 31.823 -0.020 0.000 0.991 854 V HN 0.305 nan 8.190 nan 0.000 0.427 855 I N 7.160 127.687 120.570 -0.073 0.000 2.396 855 I HA 0.258 4.429 4.170 0.001 0.000 0.289 855 I C -2.142 173.818 176.117 -0.262 0.000 1.056 855 I CA -1.656 59.407 61.300 -0.395 0.000 1.365 855 I CB 1.155 38.990 38.000 -0.275 0.000 1.407 855 I HN 0.389 nan 8.210 nan 0.000 0.509 856 P HA -0.054 nan 4.420 nan 0.000 0.267 856 P C -0.678 176.578 177.300 -0.073 0.000 1.200 856 P CA -0.112 62.918 63.100 -0.117 0.000 0.772 856 P CB 0.442 32.102 31.700 -0.066 0.000 0.855 857 D N 2.943 123.324 120.400 -0.031 0.000 2.336 857 D HA 0.086 4.727 4.640 0.001 0.000 0.249 857 D C 0.495 176.801 176.300 0.009 0.000 1.213 857 D CA 0.082 54.080 54.000 -0.003 0.000 0.870 857 D CB 0.353 41.157 40.800 0.006 0.000 1.076 857 D HN 0.135 nan 8.370 nan 0.000 0.483 858 M N 2.643 122.263 119.600 0.034 0.000 2.371 858 M HA 0.118 4.599 4.480 0.001 0.000 0.246 858 M C 0.391 176.772 176.300 0.134 0.000 1.103 858 M CA -0.083 55.249 55.300 0.053 0.000 1.010 858 M CB -0.170 32.448 32.600 0.030 0.000 1.457 858 M HN 0.131 nan 8.290 nan 0.000 0.486 859 R N 0.559 121.123 120.500 0.107 0.000 2.449 859 R HA 0.282 4.623 4.340 0.001 0.000 0.296 859 R C 1.265 177.618 176.300 0.087 0.000 1.047 859 R CA 0.800 56.963 56.100 0.104 0.000 1.018 859 R CB -0.049 30.294 30.300 0.072 0.000 0.962 859 R HN 0.537 nan 8.270 nan 0.000 0.428 860 G N 1.824 110.683 108.800 0.097 0.000 2.184 860 G HA2 -0.259 3.701 3.960 0.001 0.000 0.264 860 G HA3 -0.259 3.701 3.960 0.001 0.000 0.264 860 G C 0.001 174.953 174.900 0.087 0.000 0.975 860 G CA -0.029 45.119 45.100 0.080 0.000 0.642 860 G HN 0.493 nan 8.290 nan 0.000 0.536 861 Q N 0.453 120.319 119.800 0.109 0.000 2.235 861 Q HA 0.618 4.959 4.340 0.001 0.000 0.256 861 Q C -0.056 176.021 176.000 0.129 0.000 0.951 861 Q CA -0.062 55.793 55.803 0.087 0.000 0.890 861 Q CB 1.602 30.364 28.738 0.041 0.000 1.279 861 Q HN 0.223 nan 8.270 nan 0.000 0.444 862 T N 1.528 116.137 114.554 0.091 0.000 2.895 862 T HA 0.559 4.910 4.350 0.001 0.000 0.283 862 T C 0.525 175.248 174.700 0.039 0.000 1.014 862 T CA -0.535 61.626 62.100 0.102 0.000 1.037 862 T CB 0.724 69.642 68.868 0.083 0.000 1.006 862 T HN 0.325 nan 8.240 nan 0.000 0.468 863 I N 2.619 123.209 120.570 0.033 0.000 2.441 863 I HA 0.366 4.537 4.170 0.001 0.000 0.287 863 I C 0.374 176.500 176.117 0.014 0.000 1.049 863 I CA -0.257 61.037 61.300 -0.010 0.000 1.381 863 I CB 0.790 38.773 38.000 -0.029 0.000 1.409 863 I HN 0.336 nan 8.210 nan 0.000 0.523 864 K N 4.552 124.955 120.400 0.005 0.000 2.378 864 K HA 0.518 4.839 4.320 0.001 0.000 0.252 864 K C -0.227 176.376 176.600 0.004 0.000 0.931 864 K CA -0.647 55.646 56.287 0.010 0.000 0.794 864 K CB 1.849 34.356 32.500 0.011 0.000 1.181 864 K HN 0.740 nan 8.250 nan 0.000 0.425 865 G N 3.401 112.204 108.800 0.005 0.000 2.313 865 G HA2 -0.011 3.950 3.960 0.001 0.000 0.250 865 G HA3 -0.011 3.950 3.960 0.001 0.000 0.250 865 G C -0.475 174.425 174.900 -0.000 0.000 1.281 865 G CA -0.176 44.924 45.100 0.001 0.000 0.917 865 G HN 0.632 nan 8.290 nan 0.000 0.501 866 K N 3.864 124.262 120.400 -0.003 0.000 2.419 866 K HA 0.119 4.440 4.320 0.001 0.000 0.282 866 K C -1.599 175.000 176.600 -0.002 0.000 1.056 866 K CA -0.973 55.313 56.287 -0.003 0.000 1.035 866 K CB 0.474 32.970 32.500 -0.005 0.000 0.921 866 K HN 0.343 nan 8.250 nan 0.000 0.472 867 P HA 0.138 nan 4.420 nan 0.000 0.281 867 P C -0.858 176.442 177.300 0.000 0.000 1.264 867 P CA -0.629 62.472 63.100 0.001 0.000 0.824 867 P CB 0.919 32.621 31.700 0.003 0.000 1.092 868 S N -0.318 115.382 115.700 0.000 0.000 2.573 868 S HA 0.302 4.773 4.470 0.001 0.000 0.297 868 S C 1.458 176.058 174.600 0.001 0.000 1.280 868 S CA 1.208 59.408 58.200 0.000 0.000 1.061 868 S CB -0.571 62.629 63.200 0.000 0.000 0.812 868 S HN 0.986 nan 8.310 nan 0.000 0.500 869 G N 2.280 111.081 108.800 0.001 0.000 2.195 869 G HA2 -0.234 3.726 3.960 0.001 0.000 0.246 869 G HA3 -0.234 3.726 3.960 0.001 0.000 0.246 869 G C 0.033 174.935 174.900 0.004 0.000 0.984 869 G CA 0.191 45.292 45.100 0.003 0.000 0.633 869 G HN 0.721 nan 8.290 nan 0.000 0.525 870 R N 0.381 120.883 120.500 0.003 0.000 2.686 870 R HA 0.727 5.068 4.340 0.001 0.000 0.286 870 R C 0.236 176.538 176.300 0.004 0.000 0.969 870 R CA 0.048 56.150 56.100 0.004 0.000 0.898 870 R CB 1.437 31.740 30.300 0.005 0.000 1.183 870 R HN 0.554 nan 8.270 nan 0.000 0.456 871 A N 2.659 125.482 122.820 0.005 0.000 2.302 871 A HA 0.304 4.625 4.320 0.001 0.000 0.285 871 A C -0.321 177.267 177.584 0.007 0.000 1.105 871 A CA -0.510 51.531 52.037 0.006 0.000 0.816 871 A CB 1.178 20.183 19.000 0.008 0.000 1.067 871 A HN 0.535 nan 8.150 nan 0.000 0.489 872 V N 3.458 123.376 119.914 0.005 0.000 2.740 872 V HA 0.157 4.278 4.120 0.001 0.000 0.303 872 V C 1.015 177.122 176.094 0.022 0.000 1.054 872 V CA 1.055 63.358 62.300 0.007 0.000 1.106 872 V CB -0.064 31.756 31.823 -0.005 0.000 0.957 872 V HN 1.001 nan 8.190 nan 0.000 0.486 873 L N 3.310 124.549 121.223 0.028 0.000 4.884 873 L HA -0.168 4.173 4.340 0.001 0.000 0.430 873 L C 0.863 177.751 176.870 0.029 0.000 1.087 873 L CA 0.713 55.578 54.840 0.043 0.000 1.033 873 L CB -2.235 39.874 42.059 0.083 0.000 2.030 873 L HN 0.914 nan 8.230 nan 0.000 0.762 874 S N -0.117 115.595 115.700 0.020 0.000 2.572 874 S HA 0.644 5.115 4.470 0.001 0.000 0.279 874 S C 0.360 174.968 174.600 0.013 0.000 1.341 874 S CA -0.106 58.103 58.200 0.016 0.000 1.043 874 S CB 1.892 65.100 63.200 0.013 0.000 0.887 874 S HN 0.475 nan 8.310 nan 0.000 0.516 875 A N 1.582 124.410 122.820 0.013 0.000 2.303 875 A HA 0.698 5.019 4.320 0.001 0.000 0.317 875 A C -0.038 177.554 177.584 0.013 0.000 1.149 875 A CA -0.757 51.288 52.037 0.013 0.000 0.822 875 A CB 0.733 19.741 19.000 0.013 0.000 1.131 875 A HN 0.955 nan 8.150 nan 0.000 0.493 876 E N 0.982 121.190 120.200 0.014 0.000 2.256 876 E HA 0.588 4.939 4.350 0.001 0.000 0.268 876 E C -0.347 176.264 176.600 0.018 0.000 0.877 876 E CA -0.758 55.651 56.400 0.015 0.000 0.757 876 E CB 1.796 31.505 29.700 0.015 0.000 1.183 876 E HN 0.948 nan 8.360 nan 0.000 0.418 877 A N 3.539 126.370 122.820 0.018 0.000 2.313 877 A HA 0.226 4.547 4.320 0.001 0.000 0.261 877 A C -0.175 177.422 177.584 0.022 0.000 1.090 877 A CA -0.390 51.660 52.037 0.020 0.000 0.807 877 A CB 0.269 19.280 19.000 0.019 0.000 1.055 877 A HN 0.783 nan 8.150 nan 0.000 0.492 878 D N 0.137 120.552 120.400 0.024 0.000 2.341 878 D HA 0.480 5.121 4.640 0.001 0.000 0.245 878 D C 0.015 176.330 176.300 0.026 0.000 1.106 878 D CA 0.380 54.395 54.000 0.025 0.000 0.905 878 D CB 1.202 42.017 40.800 0.025 0.000 1.202 878 D HN 0.753 nan 8.370 nan 0.000 0.426 879 G N -0.165 108.652 108.800 0.028 0.000 2.768 879 G HA2 0.385 4.346 3.960 0.001 0.000 0.297 879 G HA3 0.385 4.346 3.960 0.001 0.000 0.297 879 G C -1.257 173.666 174.900 0.038 0.000 1.430 879 G CA -0.775 44.345 45.100 0.033 0.000 1.030 879 G HN 0.498 nan 8.290 nan 0.000 0.553 880 V N 1.629 121.574 119.914 0.053 0.000 2.686 880 V HA 0.460 4.581 4.120 0.001 0.000 0.295 880 V C 0.850 176.995 176.094 0.084 0.000 1.055 880 V CA -0.460 61.879 62.300 0.065 0.000 1.050 880 V CB 1.239 33.119 31.823 0.096 0.000 0.984 880 V HN 0.780 nan 8.190 nan 0.000 0.482 881 K N 5.118 125.560 120.400 0.070 0.000 2.382 881 K HA 0.459 4.780 4.320 0.001 0.000 0.275 881 K C 0.210 176.923 176.600 0.188 0.000 1.009 881 K CA 0.091 56.428 56.287 0.084 0.000 0.970 881 K CB 0.714 33.237 32.500 0.040 0.000 0.934 881 K HN 0.964 nan 8.250 nan 0.000 0.479 882 A N 4.706 127.603 122.820 0.128 0.000 2.584 882 A HA 0.049 4.369 4.320 0.001 0.000 0.239 882 A C -0.303 177.373 177.584 0.154 0.000 1.043 882 A CA 0.557 52.656 52.037 0.104 0.000 0.756 882 A CB -0.303 18.720 19.000 0.040 0.000 0.963 882 A HN 0.999 nan 8.150 nan 0.000 0.511 883 H N -0.342 118.720 119.070 -0.013 0.000 3.024 883 H HA 0.654 5.210 4.556 0.002 0.000 0.324 883 H C -0.772 174.531 175.328 -0.042 0.000 1.347 883 H CA -0.221 55.796 56.048 -0.051 0.000 1.182 883 H CB 0.456 30.167 29.762 -0.085 0.000 1.889 883 H HN 0.946 nan 8.280 nan 0.000 0.528 884 S N 0.842 116.449 115.700 -0.156 0.000 2.971 884 S HA 0.601 5.072 4.470 0.001 0.000 0.320 884 S C -0.866 173.620 174.600 -0.190 0.000 1.111 884 S CA -0.853 57.268 58.200 -0.132 0.000 0.870 884 S CB 2.437 65.610 63.200 -0.045 0.000 1.331 884 S HN 0.847 nan 8.310 nan 0.000 0.635 885 H N 0.248 119.327 119.070 0.015 0.000 2.930 885 H HA 0.525 5.082 4.556 0.002 0.000 0.371 885 H C -0.642 174.696 175.328 0.017 0.000 1.169 885 H CA -0.527 55.544 56.048 0.038 0.000 1.157 885 H CB 2.068 31.855 29.762 0.042 0.000 1.789 885 H HN 0.871 nan 8.280 nan 0.000 0.547 886 S N 1.411 117.182 115.700 0.117 0.000 2.603 886 S HA 0.749 5.220 4.470 0.001 0.000 0.268 886 S C 0.149 174.797 174.600 0.080 0.000 1.317 886 S CA -0.357 57.888 58.200 0.075 0.000 1.012 886 S CB 1.622 64.849 63.200 0.045 0.000 0.926 886 S HN 0.809 nan 8.310 nan 0.000 0.539 887 A N 1.056 123.904 122.820 0.047 0.000 2.612 887 A HA 0.829 5.150 4.320 0.001 0.000 0.293 887 A C -0.436 177.157 177.584 0.014 0.000 1.075 887 A CA -0.418 51.636 52.037 0.030 0.000 0.680 887 A CB 1.187 20.201 19.000 0.023 0.000 1.279 887 A HN 1.982 nan 8.150 nan 0.000 0.411 888 S N -0.460 115.243 115.700 0.005 0.000 2.596 888 S HA 0.912 5.382 4.470 0.001 0.000 0.270 888 S C -0.568 174.025 174.600 -0.011 0.000 1.155 888 S CA -0.140 58.060 58.200 -0.001 0.000 0.827 888 S CB 1.472 64.673 63.200 0.002 0.000 1.130 888 S HN 2.409 nan 8.310 nan 0.000 0.467 889 A N 1.369 124.179 122.820 -0.016 0.000 2.365 889 A HA 0.848 5.169 4.320 0.001 0.000 0.318 889 A C 0.231 177.801 177.584 -0.023 0.000 1.091 889 A CA -0.456 51.563 52.037 -0.030 0.000 0.763 889 A CB 1.237 20.210 19.000 -0.045 0.000 1.248 889 A HN 1.811 nan 8.150 nan 0.000 0.442 890 S N 1.652 117.336 115.700 -0.027 0.000 2.562 890 S HA 0.365 4.835 4.470 0.001 0.000 0.281 890 S C 0.540 175.131 174.600 -0.014 0.000 1.333 890 S CA 0.283 58.472 58.200 -0.018 0.000 1.052 890 S CB 0.796 63.985 63.200 -0.019 0.000 0.884 890 S HN 1.519 nan 8.310 nan 0.000 0.506 891 S N 2.606 118.304 115.700 -0.003 0.000 2.549 891 S HA 0.303 4.774 4.470 0.001 0.000 0.286 891 S C -0.185 174.420 174.600 0.008 0.000 1.314 891 S CA -0.220 57.984 58.200 0.007 0.000 1.062 891 S CB -0.364 62.841 63.200 0.009 0.000 0.865 891 S HN 0.836 nan 8.310 nan 0.000 0.498 892 T N 4.562 119.129 114.554 0.021 0.000 2.824 892 T HA 0.292 4.643 4.350 0.001 0.000 0.282 892 T C -0.960 173.757 174.700 0.028 0.000 0.993 892 T CA -0.702 61.410 62.100 0.021 0.000 0.967 892 T CB 1.252 70.134 68.868 0.024 0.000 0.960 892 T HN 0.684 nan 8.240 nan 0.000 0.441 893 D N 2.798 123.210 120.400 0.019 0.000 2.280 893 D HA 0.179 4.820 4.640 0.001 0.000 0.243 893 D C 0.428 176.737 176.300 0.016 0.000 1.129 893 D CA -0.520 53.491 54.000 0.018 0.000 0.848 893 D CB 1.331 42.139 40.800 0.013 0.000 1.107 893 D HN 0.195 nan 8.370 nan 0.000 0.471 894 L N 3.449 124.682 121.223 0.017 0.000 2.554 894 L HA 0.191 4.532 4.340 0.001 0.000 0.226 894 L C 1.579 178.451 176.870 0.003 0.000 1.137 894 L CA 0.885 55.730 54.840 0.008 0.000 0.863 894 L CB -1.005 41.056 42.059 0.004 0.000 0.985 894 L HN 0.813 nan 8.230 nan 0.000 0.451 895 G N -0.926 107.877 108.800 0.006 0.000 2.693 895 G HA2 -0.251 3.710 3.960 0.001 0.000 0.226 895 G HA3 -0.251 3.710 3.960 0.001 0.000 0.226 895 G C -0.127 174.774 174.900 0.002 0.000 1.354 895 G CA -0.305 44.797 45.100 0.004 0.000 0.873 895 G HN 0.070 nan 8.290 nan 0.000 0.562 896 T N 2.275 116.830 114.554 0.001 0.000 2.829 896 T HA 0.633 4.983 4.350 0.001 0.000 0.282 896 T C 0.064 174.763 174.700 -0.001 0.000 0.990 896 T CA -0.494 61.606 62.100 0.001 0.000 1.028 896 T CB 1.411 70.280 68.868 0.002 0.000 0.951 896 T HN 0.580 nan 8.240 nan 0.000 0.460 897 K N 2.083 122.481 120.400 -0.003 0.000 2.267 897 K HA 0.601 4.922 4.320 0.001 0.000 0.246 897 K C -0.311 176.286 176.600 -0.005 0.000 0.954 897 K CA -0.757 55.527 56.287 -0.006 0.000 0.824 897 K CB 1.864 34.359 32.500 -0.009 0.000 1.167 897 K HN 0.480 nan 8.250 nan 0.000 0.431 898 T N 1.306 115.857 114.554 -0.005 0.000 2.824 898 T HA 0.283 4.634 4.350 0.001 0.000 0.280 898 T C 0.277 174.973 174.700 -0.008 0.000 0.995 898 T CA -0.611 61.487 62.100 -0.003 0.000 1.009 898 T CB 1.087 69.955 68.868 0.000 0.000 0.955 898 T HN 0.657 nan 8.240 nan 0.000 0.452 899 T N 0.448 114.995 114.554 -0.010 0.000 2.788 899 T HA 0.408 4.759 4.350 0.001 0.000 0.287 899 T C 0.859 175.554 174.700 -0.007 0.000 1.007 899 T CA -0.884 61.204 62.100 -0.020 0.000 1.005 899 T CB 0.363 69.206 68.868 -0.041 0.000 1.012 899 T HN 0.639 nan 8.240 nan 0.000 0.530 900 S N 0.868 116.563 115.700 -0.009 0.000 2.580 900 S HA 0.227 4.698 4.470 0.001 0.000 0.266 900 S C 0.377 174.995 174.600 0.030 0.000 1.354 900 S CA -0.744 57.461 58.200 0.007 0.000 1.008 900 S CB 0.310 63.515 63.200 0.008 0.000 0.898 900 S HN 0.941 nan 8.310 nan 0.000 0.555 901 S N 0.806 116.526 115.700 0.034 0.000 2.523 901 S HA 0.456 4.927 4.470 0.001 0.000 0.275 901 S C -0.916 173.734 174.600 0.084 0.000 1.281 901 S CA -0.753 57.477 58.200 0.051 0.000 1.050 901 S CB -0.456 62.754 63.200 0.017 0.000 0.937 901 S HN 0.560 nan 8.310 nan 0.000 0.492 902 F N 4.137 124.067 119.950 -0.033 0.000 2.436 902 F HA 0.506 5.034 4.527 0.001 0.000 0.340 902 F C -0.384 175.367 175.800 -0.082 0.000 1.113 902 F CA -0.902 57.048 58.000 -0.084 0.000 1.022 902 F CB 1.422 40.345 39.000 -0.129 0.000 1.128 902 F HN 0.497 nan 8.300 nan 0.000 0.466 903 D N 4.632 124.445 120.400 -0.978 0.000 2.440 903 D HA 0.163 4.804 4.640 0.001 0.000 0.239 903 D C 0.019 175.831 176.300 -0.813 0.000 1.084 903 D CA -0.118 53.514 54.000 -0.614 0.000 0.843 903 D CB 0.660 41.254 40.800 -0.344 0.000 1.097 903 D HN 0.572 nan 8.370 nan 0.000 0.531 904 Y N 2.807 122.940 120.300 -0.279 0.000 2.516 904 Y HA 0.106 4.657 4.550 0.001 0.000 0.291 904 Y C 2.055 177.913 175.900 -0.069 0.000 1.131 904 Y CA 0.792 58.855 58.100 -0.061 0.000 1.281 904 Y CB 0.185 38.712 38.460 0.113 0.000 1.013 904 Y HN 0.718 nan 8.280 nan 0.000 0.554 905 G N 0.127 108.954 108.800 0.045 0.000 2.583 905 G HA2 -0.323 3.638 3.960 0.001 0.000 0.292 905 G HA3 -0.323 3.638 3.960 0.001 0.000 0.292 905 G C -0.166 174.766 174.900 0.052 0.000 1.203 905 G CA 0.308 45.420 45.100 0.020 0.000 0.987 905 G HN 0.191 nan 8.290 nan 0.000 0.554 906 T N 1.356 115.933 114.554 0.037 0.000 2.807 906 T HA 0.639 4.989 4.350 0.001 0.000 0.279 906 T C -0.131 174.590 174.700 0.035 0.000 0.993 906 T CA -0.359 61.760 62.100 0.031 0.000 0.970 906 T CB 1.831 70.709 68.868 0.017 0.000 0.950 906 T HN 0.588 nan 8.240 nan 0.000 0.441 907 K N 1.150 121.567 120.400 0.028 0.000 2.156 907 K HA 0.717 5.037 4.320 0.001 0.000 0.250 907 K C 0.367 176.973 176.600 0.008 0.000 0.955 907 K CA -0.445 55.856 56.287 0.022 0.000 0.855 907 K CB 1.529 34.036 32.500 0.010 0.000 1.101 907 K HN 0.699 nan 8.250 nan 0.000 0.434 908 G N 0.265 109.070 108.800 0.008 0.000 2.412 908 G HA2 0.385 4.346 3.960 0.001 0.000 0.318 908 G HA3 0.385 4.346 3.960 0.001 0.000 0.318 908 G C -0.321 174.575 174.900 -0.008 0.000 1.146 908 G CA -0.500 44.601 45.100 0.001 0.000 0.882 908 G HN 0.600 nan 8.290 nan 0.000 0.501 909 T N -0.547 113.998 114.554 -0.015 0.000 2.824 909 T HA 0.360 4.711 4.350 0.001 0.000 0.277 909 T C 0.678 175.367 174.700 -0.018 0.000 0.975 909 T CA -0.826 61.257 62.100 -0.028 0.000 0.966 909 T CB 0.935 69.773 68.868 -0.050 0.000 1.054 909 T HN 0.676 nan 8.240 nan 0.000 0.533 910 N N 0.397 119.083 118.700 -0.024 0.000 2.444 910 N HA 0.084 4.825 4.740 0.001 0.000 0.255 910 N C -0.695 174.812 175.510 -0.005 0.000 1.255 910 N CA -0.483 52.560 53.050 -0.012 0.000 0.933 910 N CB 0.084 38.563 38.487 -0.014 0.000 1.143 910 N HN 0.538 nan 8.380 nan 0.000 0.453 911 S N 0.031 115.735 115.700 0.007 0.000 2.448 911 S HA 0.324 4.795 4.470 0.001 0.000 0.279 911 S C 0.120 174.735 174.600 0.025 0.000 1.195 911 S CA -0.400 57.812 58.200 0.021 0.000 1.051 911 S CB 0.155 63.368 63.200 0.022 0.000 0.948 911 S HN 0.738 nan 8.310 nan 0.000 0.493 912 T N 1.381 115.959 114.554 0.040 0.000 2.654 912 T HA 0.668 5.019 4.350 0.001 0.000 0.289 912 T C 0.715 175.463 174.700 0.079 0.000 1.062 912 T CA 0.491 62.618 62.100 0.045 0.000 1.041 912 T CB 0.988 69.870 68.868 0.024 0.000 1.417 912 T HN 0.932 nan 8.240 nan 0.000 0.510 913 G N -0.068 108.779 108.800 0.079 0.000 2.195 913 G HA2 -0.043 3.918 3.960 0.001 0.000 0.224 913 G HA3 -0.043 3.918 3.960 0.001 0.000 0.224 913 G C 0.637 175.662 174.900 0.209 0.000 0.990 913 G CA 0.297 45.463 45.100 0.110 0.000 0.639 913 G HN 1.223 nan 8.290 nan 0.000 0.514 914 G N 1.246 110.137 108.800 0.152 0.000 2.321 914 G HA2 0.520 4.481 3.960 0.001 0.000 0.237 914 G HA3 0.520 4.481 3.960 0.001 0.000 0.237 914 G C 0.144 175.143 174.900 0.165 0.000 1.282 914 G CA 1.131 46.307 45.100 0.127 0.000 0.886 914 G HN 1.714 nan 8.290 nan 0.000 0.528 915 H N -0.851 118.208 119.070 -0.019 0.000 2.950 915 H HA 0.634 5.191 4.556 0.001 0.000 0.307 915 H C -0.725 174.562 175.328 -0.068 0.000 1.403 915 H CA -0.322 55.687 56.048 -0.067 0.000 1.145 915 H CB 0.803 30.489 29.762 -0.125 0.000 1.844 915 H HN 0.731 nan 8.280 nan 0.000 0.515 916 T N -1.177 113.315 114.554 -0.103 0.000 2.907 916 T HA 0.517 4.868 4.350 0.001 0.000 0.290 916 T C -0.534 174.089 174.700 -0.128 0.000 1.066 916 T CA -0.826 61.218 62.100 -0.094 0.000 1.012 916 T CB 2.613 71.475 68.868 -0.010 0.000 1.184 916 T HN 0.721 nan 8.240 nan 0.000 0.522 917 H N -0.192 118.937 119.070 0.100 0.000 2.797 917 H HA 0.723 5.279 4.556 0.001 0.000 0.362 917 H C -0.099 175.284 175.328 0.092 0.000 1.183 917 H CA -0.792 55.322 56.048 0.111 0.000 1.197 917 H CB 2.080 31.912 29.762 0.117 0.000 1.835 917 H HN 0.870 nan 8.280 nan 0.000 0.567 918 S N -0.056 115.770 115.700 0.210 0.000 2.600 918 S HA 0.812 5.283 4.470 0.001 0.000 0.300 918 S C -0.114 174.561 174.600 0.124 0.000 1.087 918 S CA -0.465 57.823 58.200 0.146 0.000 0.965 918 S CB 2.407 65.666 63.200 0.098 0.000 1.089 918 S HN 0.928 nan 8.310 nan 0.000 0.496 919 G N 0.115 108.974 108.800 0.099 0.000 2.720 919 G HA2 0.660 4.621 3.960 0.001 0.000 0.295 919 G HA3 0.660 4.621 3.960 0.001 0.000 0.295 919 G C -0.989 173.925 174.900 0.023 0.000 1.437 919 G CA -0.174 44.952 45.100 0.043 0.000 0.886 919 G HN 1.665 nan 8.290 nan 0.000 0.509 920 S N -0.834 114.852 115.700 -0.023 0.000 2.656 920 S HA 0.987 5.458 4.470 0.001 0.000 0.273 920 S C -0.054 174.499 174.600 -0.079 0.000 1.168 920 S CA 0.200 58.376 58.200 -0.040 0.000 0.817 920 S CB 1.799 64.994 63.200 -0.009 0.000 1.146 920 S HN 2.538 nan 8.310 nan 0.000 0.475 921 G N 0.021 108.769 108.800 -0.087 0.000 2.325 921 G HA2 0.519 4.480 3.960 0.001 0.000 0.295 921 G HA3 0.519 4.480 3.960 0.001 0.000 0.295 921 G C -1.583 173.265 174.900 -0.087 0.000 1.274 921 G CA -0.363 44.681 45.100 -0.093 0.000 0.857 921 G HN 1.029 nan 8.290 nan 0.000 0.499 922 S N -0.320 115.330 115.700 -0.083 0.000 2.513 922 S HA 0.767 5.237 4.470 0.001 0.000 0.299 922 S C 0.505 175.056 174.600 -0.082 0.000 1.087 922 S CA 0.092 58.252 58.200 -0.068 0.000 1.012 922 S CB 1.565 64.739 63.200 -0.043 0.000 1.044 922 S HN 1.291 nan 8.310 nan 0.000 0.485 923 T N 0.572 115.082 114.554 -0.073 0.000 2.766 923 T HA 0.423 4.774 4.350 0.001 0.000 0.295 923 T C 0.833 175.503 174.700 -0.050 0.000 1.024 923 T CA -0.540 61.517 62.100 -0.073 0.000 1.018 923 T CB 0.328 69.154 68.868 -0.069 0.000 1.002 923 T HN 0.652 nan 8.240 nan 0.000 0.532 924 S N 0.503 116.175 115.700 -0.047 0.000 2.598 924 S HA 0.253 4.724 4.470 0.001 0.000 0.256 924 S C 0.087 174.679 174.600 -0.014 0.000 1.350 924 S CA -0.690 57.492 58.200 -0.030 0.000 0.984 924 S CB -0.381 62.801 63.200 -0.029 0.000 0.930 924 S HN 0.864 nan 8.310 nan 0.000 0.577 925 T N 2.728 117.281 114.554 -0.002 0.000 2.767 925 T HA 0.627 4.978 4.350 0.001 0.000 0.284 925 T C -0.669 174.045 174.700 0.023 0.000 0.973 925 T CA -0.473 61.637 62.100 0.016 0.000 0.996 925 T CB 0.175 69.052 68.868 0.016 0.000 0.927 925 T HN 0.764 nan 8.240 nan 0.000 0.456 926 N N 0.148 118.874 118.700 0.043 0.000 3.106 926 N HA 0.656 5.397 4.740 0.001 0.000 0.253 926 N C 0.533 176.098 175.510 0.092 0.000 1.506 926 N CA -0.386 52.694 53.050 0.051 0.000 0.876 926 N CB 1.201 39.707 38.487 0.032 0.000 1.452 926 N HN 0.718 nan 8.380 nan 0.000 0.542 927 G N -0.524 108.335 108.800 0.098 0.000 2.163 927 G HA2 -0.241 3.720 3.960 0.001 0.000 0.213 927 G HA3 -0.241 3.720 3.960 0.001 0.000 0.213 927 G C -0.323 174.719 174.900 0.236 0.000 0.991 927 G CA 0.008 45.195 45.100 0.145 0.000 0.653 927 G HN 0.689 nan 8.290 nan 0.000 0.518 928 E N 1.869 122.157 120.200 0.147 0.000 2.417 928 E HA 0.480 4.830 4.350 0.001 0.000 0.261 928 E C 0.688 177.370 176.600 0.137 0.000 1.000 928 E CA 0.058 56.518 56.400 0.099 0.000 0.919 928 E CB 0.179 29.904 29.700 0.042 0.000 0.955 928 E HN 0.677 nan 8.360 nan 0.000 0.455 929 H N 0.630 119.699 119.070 -0.003 0.000 2.981 929 H HA 0.550 5.107 4.556 0.001 0.000 0.327 929 H C -1.388 173.922 175.328 -0.030 0.000 1.342 929 H CA -0.645 55.378 56.048 -0.042 0.000 1.123 929 H CB 0.608 30.311 29.762 -0.099 0.000 1.851 929 H HN 0.488 nan 8.280 nan 0.000 0.531 930 S N 0.260 115.940 115.700 -0.033 0.000 2.667 930 S HA 0.515 4.986 4.470 0.001 0.000 0.292 930 S C -1.120 173.473 174.600 -0.011 0.000 1.126 930 S CA -0.889 57.305 58.200 -0.010 0.000 0.881 930 S CB 2.626 65.839 63.200 0.023 0.000 1.132 930 S HN 0.784 nan 8.310 nan 0.000 0.492 931 H N -0.335 118.810 119.070 0.125 0.000 2.622 931 H HA 0.373 4.930 4.556 0.001 0.000 0.363 931 H C -1.517 173.898 175.328 0.145 0.000 1.151 931 H CA -0.348 55.788 56.048 0.147 0.000 1.184 931 H CB 1.623 31.462 29.762 0.129 0.000 1.643 931 H HN 0.736 nan 8.280 nan 0.000 0.531 932 Y N 1.887 122.279 120.300 0.152 0.000 2.309 932 Y HA 0.333 4.883 4.550 0.001 0.000 0.327 932 Y C -0.555 175.406 175.900 0.102 0.000 1.172 932 Y CA -0.290 57.867 58.100 0.095 0.000 1.280 932 Y CB 0.469 38.964 38.460 0.057 0.000 1.234 932 Y HN 0.399 nan 8.280 nan 0.000 0.512 933 I N 5.342 125.657 120.570 -0.425 0.000 2.466 933 I HA 0.240 4.410 4.170 0.001 0.000 0.289 933 I C -0.769 175.080 176.117 -0.446 0.000 1.026 933 I CA -0.817 60.328 61.300 -0.258 0.000 1.078 933 I CB 1.856 39.773 38.000 -0.138 0.000 1.249 933 I HN 0.579 nan 8.210 nan 0.000 0.429 934 E N 4.464 124.601 120.200 -0.105 0.000 2.360 934 E HA 0.474 4.824 4.350 0.001 0.000 0.269 934 E C -0.319 176.264 176.600 -0.029 0.000 1.022 934 E CA -0.335 56.037 56.400 -0.047 0.000 0.887 934 E CB 1.148 30.943 29.700 0.158 0.000 0.990 934 E HN 0.666 nan 8.360 nan 0.000 0.426 935 A N 3.357 126.072 122.820 -0.175 0.000 2.320 935 A HA 0.627 4.948 4.320 0.001 0.000 0.334 935 A C -1.516 175.912 177.584 -0.260 0.000 1.147 935 A CA -0.566 51.426 52.037 -0.075 0.000 0.820 935 A CB 0.609 19.557 19.000 -0.087 0.000 1.218 935 A HN 0.610 nan 8.150 nan 0.000 0.482 936 W N 0.126 121.427 121.300 0.002 0.000 2.975 936 W HA 0.676 5.337 4.660 0.001 0.000 0.342 936 W C -0.063 176.474 176.519 0.029 0.000 1.168 936 W CA -0.133 57.221 57.345 0.016 0.000 1.141 936 W CB 1.906 31.373 29.460 0.011 0.000 1.445 936 W HN 0.772 nan 8.180 nan 0.000 0.560 937 N N -0.402 118.464 118.700 0.276 0.000 2.927 937 N HA 0.572 5.313 4.740 0.001 0.000 0.248 937 N C -0.974 174.648 175.510 0.187 0.000 1.443 937 N CA 0.227 53.399 53.050 0.203 0.000 0.870 937 N CB 2.029 40.598 38.487 0.137 0.000 1.444 937 N HN 0.852 nan 8.380 nan 0.000 0.519 938 G N 0.930 109.836 108.800 0.177 0.000 3.445 938 G HA2 0.006 3.967 3.960 0.001 0.000 0.686 938 G HA3 0.006 3.967 3.960 0.001 0.000 0.686 938 G C -0.212 174.732 174.900 0.074 0.000 1.113 938 G CA -0.288 44.890 45.100 0.131 0.000 0.974 938 G HN 0.885 nan 8.290 nan 0.000 0.492 939 T N 0.405 114.985 114.554 0.043 0.000 2.856 939 T HA 0.687 5.038 4.350 0.001 0.000 0.306 939 T C 1.666 176.354 174.700 -0.020 0.000 1.062 939 T CA 1.187 63.260 62.100 -0.045 0.000 1.083 939 T CB 1.937 70.760 68.868 -0.074 0.000 0.984 939 T HN 2.603 nan 8.240 nan 0.000 0.542 940 G N 0.068 108.842 108.800 -0.044 0.000 2.481 940 G HA2 -0.083 3.877 3.960 0.001 0.000 0.200 940 G HA3 -0.083 3.877 3.960 0.001 0.000 0.200 940 G C -0.156 174.722 174.900 -0.037 0.000 1.012 940 G CA -0.169 44.914 45.100 -0.029 0.000 0.676 940 G HN 1.143 nan 8.290 nan 0.000 0.488 941 V N 0.900 120.789 119.914 -0.042 0.000 2.656 941 V HA 0.881 5.002 4.120 0.001 0.000 0.307 941 V C 0.531 176.582 176.094 -0.073 0.000 1.051 941 V CA 0.060 62.326 62.300 -0.056 0.000 0.893 941 V CB 1.533 33.323 31.823 -0.054 0.000 0.999 941 V HN 1.161 nan 8.190 nan 0.000 0.426 942 G N 1.168 109.918 108.800 -0.083 0.000 2.694 942 G HA2 0.860 4.820 3.960 0.001 0.000 0.290 942 G HA3 0.860 4.820 3.960 0.001 0.000 0.290 942 G C -0.315 174.528 174.900 -0.094 0.000 1.386 942 G CA -0.357 44.691 45.100 -0.087 0.000 0.872 942 G HN 1.634 nan 8.290 nan 0.000 0.475 943 G N -0.187 108.558 108.800 -0.091 0.000 2.674 943 G HA2 0.293 4.253 3.960 0.001 0.000 0.686 943 G HA3 0.293 4.253 3.960 0.001 0.000 0.686 943 G C 0.347 175.181 174.900 -0.110 0.000 1.195 943 G CA 0.370 45.417 45.100 -0.088 0.000 0.776 943 G HN 1.710 nan 8.290 nan 0.000 0.654 944 N N -1.046 117.601 118.700 -0.088 0.000 2.124 944 N HA -0.214 4.526 4.740 0.001 0.000 0.216 944 N C 0.929 176.379 175.510 -0.099 0.000 0.473 944 N CA 2.328 55.322 53.050 -0.094 0.000 4.165 944 N CB -1.011 37.406 38.487 -0.116 0.000 0.769 944 N HN 0.936 nan 8.380 nan 0.000 0.240 945 K N 1.285 121.591 120.400 -0.155 0.000 2.090 945 K HA 0.374 4.695 4.320 0.001 0.000 0.250 945 K C 0.565 177.153 176.600 -0.020 0.000 1.004 945 K CA -0.370 55.827 56.287 -0.150 0.000 0.919 945 K CB 1.025 33.237 32.500 -0.480 0.000 1.045 945 K HN 0.229 nan 8.250 nan 0.000 0.471 946 M N 1.819 121.473 119.600 0.090 0.000 2.184 946 M HA 0.037 4.518 4.480 0.001 0.000 0.351 946 M C -0.336 176.065 176.300 0.169 0.000 1.395 946 M CA 0.301 55.664 55.300 0.105 0.000 1.117 946 M CB 0.802 33.455 32.600 0.089 0.000 1.708 946 M HN 0.494 nan 8.290 nan 0.000 0.468 947 S N 2.374 118.141 115.700 0.111 0.000 2.554 947 S HA 0.435 4.906 4.470 0.001 0.000 0.278 947 S C 0.420 175.086 174.600 0.111 0.000 1.242 947 S CA -0.552 57.728 58.200 0.134 0.000 1.051 947 S CB 0.828 64.086 63.200 0.097 0.000 0.986 947 S HN 0.804 nan 8.310 nan 0.000 0.502 948 S N 4.100 119.872 115.700 0.120 0.000 2.651 948 S HA 0.138 4.608 4.470 0.001 0.000 0.246 948 S C 0.851 175.501 174.600 0.083 0.000 1.039 948 S CA -0.486 57.755 58.200 0.069 0.000 1.013 948 S CB -0.412 62.803 63.200 0.026 0.000 0.861 948 S HN 0.784 nan 8.310 nan 0.000 0.485 949 Y N 2.832 123.134 120.300 0.003 0.000 2.062 949 Y HA -0.039 4.511 4.550 0.001 0.000 0.276 949 Y C 0.920 176.804 175.900 -0.026 0.000 1.189 949 Y CA 1.584 59.681 58.100 -0.004 0.000 1.130 949 Y CB -0.455 38.005 38.460 -0.001 0.000 0.959 949 Y HN 0.536 nan 8.280 nan 0.000 0.499 950 A N -0.278 122.471 122.820 -0.119 0.000 2.466 950 A HA 0.537 4.857 4.320 0.001 0.000 0.291 950 A C -0.228 177.249 177.584 -0.178 0.000 1.234 950 A CA -0.217 51.682 52.037 -0.231 0.000 0.752 950 A CB -0.424 18.481 19.000 -0.159 0.000 1.153 950 A HN 0.537 nan 8.150 nan 0.000 0.458 951 I N -0.518 119.940 120.570 -0.186 0.000 3.966 951 I HA 0.235 4.406 4.170 0.001 0.000 0.324 951 I C 0.985 176.999 176.117 -0.172 0.000 1.517 951 I CA -0.015 61.187 61.300 -0.163 0.000 1.117 951 I CB 0.653 38.596 38.000 -0.095 0.000 1.190 951 I HN 0.206 nan 8.210 nan 0.000 0.466 952 S N 1.497 117.068 115.700 -0.215 0.000 2.365 952 S HA -0.126 4.345 4.470 0.001 0.000 0.225 952 S C 0.394 174.978 174.600 -0.027 0.000 1.039 952 S CA 2.004 60.135 58.200 -0.114 0.000 1.033 952 S CB -0.444 62.727 63.200 -0.049 0.000 0.887 952 S HN 0.776 nan 8.310 nan 0.000 0.447 953 Y N -0.895 119.397 120.300 -0.014 0.000 2.576 953 Y HA 0.767 5.318 4.550 0.001 0.000 0.346 953 Y C -0.298 175.600 175.900 -0.004 0.000 1.018 953 Y CA -1.907 56.188 58.100 -0.008 0.000 1.050 953 Y CB 0.457 38.913 38.460 -0.007 0.000 1.280 953 Y HN -0.358 nan 8.280 nan 0.000 0.474 954 R N 1.528 122.147 120.500 0.198 0.000 2.585 954 R HA 0.447 4.788 4.340 0.001 0.000 0.275 954 R C -0.465 175.949 176.300 0.191 0.000 1.018 954 R CA 0.593 56.768 56.100 0.126 0.000 1.072 954 R CB 0.427 30.783 30.300 0.093 0.000 0.953 954 R HN 1.007 nan 8.270 nan 0.000 0.419 955 A N 2.214 125.095 122.820 0.101 0.000 3.365 955 A HA 0.485 4.805 4.320 0.001 0.000 0.258 955 A C 0.651 178.271 177.584 0.059 0.000 0.964 955 A CA 0.275 52.378 52.037 0.110 0.000 0.988 955 A CB -0.039 19.014 19.000 0.089 0.000 1.193 955 A HN 0.912 nan 8.150 nan 0.000 0.508 956 G N 0.041 108.871 108.800 0.051 0.000 2.514 956 G HA2 0.409 4.370 3.960 0.001 0.000 0.265 956 G HA3 0.409 4.370 3.960 0.001 0.000 0.265 956 G C 0.832 175.745 174.900 0.022 0.000 1.150 956 G CA 0.299 45.418 45.100 0.033 0.000 0.959 956 G HN 2.612 nan 8.290 nan 0.000 0.556 957 G N -2.220 106.590 108.800 0.016 0.000 2.313 957 G HA2 0.807 4.768 3.960 0.001 0.000 0.296 957 G HA3 0.807 4.768 3.960 0.001 0.000 0.296 957 G C -0.565 174.340 174.900 0.008 0.000 1.356 957 G CA 1.010 46.116 45.100 0.010 0.000 0.833 957 G HN 2.659 nan 8.290 nan 0.000 0.552 958 S N -0.810 114.892 115.700 0.004 0.000 2.636 958 S HA 0.705 5.175 4.470 0.001 0.000 0.268 958 S C -1.454 173.146 174.600 -0.000 0.000 1.159 958 S CA -1.156 57.046 58.200 0.003 0.000 0.815 958 S CB 1.756 64.957 63.200 0.002 0.000 1.130 958 S HN 0.748 nan 8.310 nan 0.000 0.471 959 N N 1.793 120.492 118.700 -0.001 0.000 2.456 959 N HA 0.475 5.216 4.740 0.001 0.000 0.296 959 N C 0.110 175.615 175.510 -0.008 0.000 1.102 959 N CA -0.260 52.788 53.050 -0.003 0.000 0.924 959 N CB 1.513 39.999 38.487 -0.000 0.000 1.186 959 N HN 0.922 nan 8.380 nan 0.000 0.492 960 T N -0.336 114.209 114.554 -0.014 0.000 2.795 960 T HA 0.097 4.447 4.350 0.001 0.000 0.314 960 T C 0.569 175.259 174.700 -0.017 0.000 1.069 960 T CA -0.362 61.724 62.100 -0.025 0.000 1.071 960 T CB 0.184 69.024 68.868 -0.047 0.000 0.988 960 T HN 0.290 nan 8.240 nan 0.000 0.543 961 N N 0.464 119.153 118.700 -0.019 0.000 2.399 961 N HA 0.491 5.232 4.740 0.001 0.000 0.250 961 N C 0.084 175.590 175.510 -0.006 0.000 1.272 961 N CA -0.065 52.979 53.050 -0.010 0.000 0.928 961 N CB 0.046 38.527 38.487 -0.010 0.000 1.158 961 N HN 1.026 nan 8.380 nan 0.000 0.463 962 A N -0.183 122.640 122.820 0.005 0.000 2.351 962 A HA 0.699 5.020 4.320 0.001 0.000 0.257 962 A C -0.014 177.583 177.584 0.023 0.000 1.087 962 A CA 0.222 52.271 52.037 0.019 0.000 0.798 962 A CB -0.047 18.967 19.000 0.024 0.000 1.033 962 A HN 0.769 nan 8.150 nan 0.000 0.488 963 A N -0.579 122.267 122.820 0.043 0.000 2.511 963 A HA 0.739 5.060 4.320 0.001 0.000 0.293 963 A C 0.480 178.119 177.584 0.092 0.000 1.098 963 A CA 0.057 52.125 52.037 0.052 0.000 0.643 963 A CB -0.112 18.906 19.000 0.029 0.000 1.302 963 A HN 2.667 nan 8.150 nan 0.000 0.446 964 G N -0.181 108.677 108.800 0.097 0.000 2.144 964 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 964 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 964 G C -0.088 174.951 174.900 0.230 0.000 0.988 964 G CA 0.188 45.369 45.100 0.136 0.000 0.659 964 G HN 0.913 nan 8.290 nan 0.000 0.522 965 N N 1.971 120.766 118.700 0.158 0.000 2.454 965 N HA 0.428 5.169 4.740 0.001 0.000 0.260 965 N C 0.401 176.011 175.510 0.166 0.000 1.218 965 N CA 1.025 54.153 53.050 0.129 0.000 0.904 965 N CB 0.251 38.771 38.487 0.055 0.000 1.065 965 N HN 0.799 nan 8.380 nan 0.000 0.462 966 H N -2.186 116.873 119.070 -0.017 0.000 2.950 966 H HA 0.489 5.045 4.556 0.001 0.000 0.307 966 H C -1.314 173.965 175.328 -0.082 0.000 1.403 966 H CA -0.877 55.128 56.048 -0.071 0.000 1.145 966 H CB 0.399 30.086 29.762 -0.125 0.000 1.844 966 H HN 0.451 nan 8.280 nan 0.000 0.515 967 S N 0.175 115.773 115.700 -0.170 0.000 2.697 967 S HA 0.591 5.062 4.470 0.001 0.000 0.289 967 S C -1.021 173.467 174.600 -0.188 0.000 1.149 967 S CA -0.869 57.237 58.200 -0.156 0.000 0.850 967 S CB 2.749 65.932 63.200 -0.029 0.000 1.151 967 S HN 0.823 nan 8.310 nan 0.000 0.491 968 H N -0.015 119.123 119.070 0.113 0.000 2.834 968 H HA 0.601 5.158 4.556 0.001 0.000 0.369 968 H C -0.375 175.026 175.328 0.122 0.000 1.174 968 H CA -0.595 55.534 56.048 0.134 0.000 1.165 968 H CB 1.882 31.739 29.762 0.159 0.000 1.820 968 H HN 0.913 nan 8.280 nan 0.000 0.558 969 T N -0.626 114.057 114.554 0.214 0.000 2.934 969 T HA 0.578 4.929 4.350 0.001 0.000 0.283 969 T C -0.316 174.488 174.700 0.174 0.000 1.005 969 T CA -0.738 61.405 62.100 0.073 0.000 1.041 969 T CB 0.729 69.585 68.868 -0.019 0.000 1.042 969 T HN 0.443 nan 8.240 nan 0.000 0.505 970 F N -1.420 118.584 119.950 0.091 0.000 2.613 970 F HA 0.864 5.392 4.527 0.001 0.000 0.314 970 F C -0.553 175.294 175.800 0.078 0.000 1.075 970 F CA -1.214 56.850 58.000 0.107 0.000 0.945 970 F CB 1.781 40.871 39.000 0.150 0.000 1.310 970 F HN 0.729 nan 8.300 nan 0.000 0.467 971 S N 1.881 117.759 115.700 0.297 0.000 2.543 971 S HA 0.823 5.294 4.470 0.001 0.000 0.271 971 S C -1.644 173.091 174.600 0.225 0.000 1.148 971 S CA -0.614 57.638 58.200 0.087 0.000 0.914 971 S CB 1.012 64.216 63.200 0.007 0.000 1.096 971 S HN 1.031 nan 8.310 nan 0.000 0.471 972 F N 0.594 120.617 119.950 0.122 0.000 2.693 972 F HA 0.863 5.391 4.527 0.001 0.000 0.309 972 F C -0.197 175.637 175.800 0.056 0.000 1.129 972 F CA -0.886 57.165 58.000 0.084 0.000 0.948 972 F CB 0.695 39.749 39.000 0.089 0.000 1.315 972 F HN 0.655 nan 8.300 nan 0.000 0.447 973 G N 0.431 109.393 108.800 0.269 0.000 2.400 973 G HA2 0.553 4.514 3.960 0.001 0.000 0.333 973 G HA3 0.553 4.514 3.960 0.001 0.000 0.333 973 G C -0.712 174.370 174.900 0.303 0.000 1.143 973 G CA -0.433 44.797 45.100 0.217 0.000 0.914 973 G HN 1.021 nan 8.290 nan 0.000 0.480 974 T N -1.174 113.529 114.554 0.249 0.000 2.874 974 T HA 0.543 4.893 4.350 0.001 0.000 0.281 974 T C 1.053 175.793 174.700 0.067 0.000 0.994 974 T CA 0.079 62.264 62.100 0.141 0.000 1.015 974 T CB 1.055 69.986 68.868 0.105 0.000 1.028 974 T HN 1.092 nan 8.240 nan 0.000 0.523 975 S N 1.226 116.938 115.700 0.020 0.000 2.566 975 S HA 0.184 4.655 4.470 0.001 0.000 0.280 975 S C 0.403 175.014 174.600 0.019 0.000 1.343 975 S CA -0.705 57.502 58.200 0.011 0.000 1.036 975 S CB 0.189 63.383 63.200 -0.011 0.000 0.866 975 S HN 0.939 nan 8.310 nan 0.000 0.526 976 S N 1.286 117.001 115.700 0.024 0.000 2.528 976 S HA 0.611 5.082 4.470 0.001 0.000 0.277 976 S C -0.070 174.550 174.600 0.033 0.000 1.297 976 S CA 0.039 58.260 58.200 0.034 0.000 1.052 976 S CB -0.373 62.848 63.200 0.034 0.000 0.917 976 S HN 1.369 nan 8.310 nan 0.000 0.492 977 A N 2.921 125.771 122.820 0.051 0.000 2.588 977 A HA 0.815 5.136 4.320 0.001 0.000 0.290 977 A C 0.520 178.162 177.584 0.096 0.000 1.136 977 A CA -0.157 51.913 52.037 0.055 0.000 0.681 977 A CB 0.423 19.443 19.000 0.032 0.000 1.282 977 A HN 1.922 nan 8.150 nan 0.000 0.421 978 G N -0.350 108.507 108.800 0.097 0.000 2.184 978 G HA2 -0.104 3.857 3.960 0.001 0.000 0.206 978 G HA3 -0.104 3.857 3.960 0.001 0.000 0.206 978 G C -0.162 174.869 174.900 0.217 0.000 0.995 978 G CA 0.433 45.612 45.100 0.132 0.000 0.651 978 G HN 1.124 nan 8.290 nan 0.000 0.511 979 D N 1.775 122.265 120.400 0.150 0.000 2.417 979 D HA 0.495 5.136 4.640 0.001 0.000 0.250 979 D C 0.646 177.035 176.300 0.148 0.000 1.166 979 D CA 0.816 54.889 54.000 0.121 0.000 0.881 979 D CB 0.182 41.015 40.800 0.055 0.000 1.164 979 D HN 0.621 nan 8.370 nan 0.000 0.467 980 H N -0.489 118.566 119.070 -0.025 0.000 2.987 980 H HA 0.519 5.076 4.556 0.001 0.000 0.316 980 H C -1.695 173.579 175.328 -0.091 0.000 1.380 980 H CA -0.943 55.058 56.048 -0.078 0.000 1.160 980 H CB 0.333 30.018 29.762 -0.130 0.000 1.865 980 H HN 0.331 nan 8.280 nan 0.000 0.521 981 S N 0.710 116.309 115.700 -0.167 0.000 2.661 981 S HA 0.568 5.039 4.470 0.001 0.000 0.285 981 S C -1.072 173.417 174.600 -0.185 0.000 1.138 981 S CA -0.913 57.185 58.200 -0.169 0.000 0.855 981 S CB 2.758 65.918 63.200 -0.067 0.000 1.136 981 S HN 0.798 nan 8.310 nan 0.000 0.484 982 H N 0.261 119.353 119.070 0.037 0.000 2.771 982 H HA 0.677 5.234 4.556 0.001 0.000 0.367 982 H C -0.373 174.968 175.328 0.022 0.000 1.172 982 H CA -0.666 55.413 56.048 0.051 0.000 1.186 982 H CB 2.069 31.865 29.762 0.056 0.000 1.790 982 H HN 0.866 nan 8.280 nan 0.000 0.556 983 S N 0.397 116.190 115.700 0.155 0.000 2.608 983 S HA 0.480 4.951 4.470 0.001 0.000 0.291 983 S C -0.251 174.392 174.600 0.072 0.000 1.146 983 S CA -0.815 57.436 58.200 0.084 0.000 1.043 983 S CB 1.889 65.121 63.200 0.054 0.000 1.037 983 S HN 0.362 nan 8.310 nan 0.000 0.520 984 V N 1.803 121.739 119.914 0.036 0.000 2.482 984 V HA 0.732 4.853 4.120 0.001 0.000 0.295 984 V C 0.257 176.352 176.094 0.001 0.000 1.026 984 V CA -0.229 62.077 62.300 0.010 0.000 0.856 984 V CB 0.975 32.793 31.823 -0.009 0.000 1.001 984 V HN 1.250 nan 8.190 nan 0.000 0.424 985 G N 5.764 114.564 108.800 -0.001 0.000 2.358 985 G HA2 0.457 4.417 3.960 0.001 0.000 0.273 985 G HA3 0.457 4.417 3.960 0.001 0.000 0.273 985 G C 0.365 175.255 174.900 -0.016 0.000 1.215 985 G CA -0.215 44.883 45.100 -0.003 0.000 0.910 985 G HN 0.803 nan 8.290 nan 0.000 0.467 986 I N 1.903 122.462 120.570 -0.017 0.000 3.136 986 I HA 0.318 4.488 4.170 0.001 0.000 0.262 986 I C 1.660 177.768 176.117 -0.016 0.000 1.132 986 I CA 0.905 62.184 61.300 -0.035 0.000 1.450 986 I CB -0.249 37.720 38.000 -0.051 0.000 1.315 986 I HN 0.772 nan 8.210 nan 0.000 0.460 987 G N 1.078 109.883 108.800 0.009 0.000 2.587 987 G HA2 0.028 3.989 3.960 0.001 0.000 0.212 987 G HA3 0.028 3.989 3.960 0.001 0.000 0.212 987 G C -0.596 174.344 174.900 0.067 0.000 1.327 987 G CA -0.330 44.786 45.100 0.027 0.000 0.898 987 G HN 0.668 nan 8.290 nan 0.000 0.551 988 A N 0.242 123.107 122.820 0.075 0.000 2.350 988 A HA 1.028 5.349 4.320 0.001 0.000 0.318 988 A C -0.091 177.589 177.584 0.160 0.000 1.132 988 A CA 0.607 52.709 52.037 0.108 0.000 0.811 988 A CB 1.495 20.518 19.000 0.039 0.000 1.313 988 A HN 2.422 nan 8.150 nan 0.000 0.454 989 H N -1.201 117.858 119.070 -0.019 0.000 3.003 989 H HA 0.738 5.294 4.556 0.001 0.000 0.327 989 H C -1.205 174.083 175.328 -0.068 0.000 1.353 989 H CA 0.013 56.021 56.048 -0.067 0.000 1.142 989 H CB 0.876 30.570 29.762 -0.112 0.000 1.864 989 H HN 0.935 nan 8.280 nan 0.000 0.529 990 T N -1.008 113.440 114.554 -0.177 0.000 2.887 990 T HA 0.519 4.870 4.350 0.001 0.000 0.292 990 T C -0.764 173.825 174.700 -0.185 0.000 1.087 990 T CA -0.841 61.163 62.100 -0.160 0.000 1.009 990 T CB 2.659 71.494 68.868 -0.055 0.000 1.203 990 T HN 0.763 nan 8.240 nan 0.000 0.518 991 H N -0.069 119.008 119.070 0.012 0.000 2.797 991 H HA 0.584 5.140 4.556 0.001 0.000 0.372 991 H C -0.094 175.240 175.328 0.011 0.000 1.168 991 H CA -0.779 55.288 56.048 0.032 0.000 1.163 991 H CB 2.182 31.963 29.762 0.032 0.000 1.778 991 H HN 0.956 nan 8.280 nan 0.000 0.551 992 T N -1.350 113.290 114.554 0.143 0.000 2.934 992 T HA 0.478 4.829 4.350 0.001 0.000 0.283 992 T C -0.156 174.585 174.700 0.068 0.000 1.005 992 T CA -0.851 61.298 62.100 0.082 0.000 1.041 992 T CB 1.532 70.430 68.868 0.050 0.000 1.042 992 T HN 0.275 nan 8.240 nan 0.000 0.505 993 V N 1.065 121.003 119.914 0.039 0.000 2.532 993 V HA 0.672 4.793 4.120 0.001 0.000 0.294 993 V C -0.214 175.889 176.094 0.016 0.000 1.036 993 V CA -0.788 61.524 62.300 0.020 0.000 0.876 993 V CB 0.852 32.678 31.823 0.005 0.000 1.012 993 V HN 1.418 nan 8.190 nan 0.000 0.432 994 A N 7.316 130.145 122.820 0.014 0.000 2.451 994 A HA 0.479 4.800 4.320 0.001 0.000 0.266 994 A C 0.911 178.502 177.584 0.011 0.000 1.119 994 A CA -0.234 51.812 52.037 0.014 0.000 0.786 994 A CB 0.136 19.144 19.000 0.013 0.000 1.061 994 A HN 0.799 nan 8.150 nan 0.000 0.503 995 I N 2.173 122.753 120.570 0.016 0.000 2.585 995 I HA 0.121 4.292 4.170 0.001 0.000 0.254 995 I C 1.634 177.767 176.117 0.026 0.000 1.129 995 I CA 1.750 63.060 61.300 0.017 0.000 1.455 995 I CB -2.092 35.922 38.000 0.022 0.000 1.111 995 I HN 0.946 nan 8.210 nan 0.000 0.433 996 G N 0.969 109.788 108.800 0.032 0.000 2.598 996 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 996 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 996 G C -0.170 174.768 174.900 0.062 0.000 1.302 996 G CA -0.167 44.955 45.100 0.036 0.000 0.903 996 G HN 0.314 nan 8.290 nan 0.000 0.575 997 S N 1.098 116.832 115.700 0.056 0.000 2.593 997 S HA 0.786 5.256 4.470 0.001 0.000 0.297 997 S C -0.115 174.551 174.600 0.110 0.000 1.112 997 S CA 0.146 58.381 58.200 0.058 0.000 1.043 997 S CB 1.276 64.483 63.200 0.011 0.000 1.054 997 S HN 1.229 nan 8.310 nan 0.000 0.516 998 H N -0.664 118.383 119.070 -0.037 0.000 3.042 998 H HA 0.687 5.244 4.556 0.001 0.000 0.346 998 H C -0.511 174.764 175.328 -0.089 0.000 1.294 998 H CA -0.876 55.123 56.048 -0.082 0.000 1.141 998 H CB 0.977 30.669 29.762 -0.117 0.000 1.872 998 H HN 0.751 nan 8.280 nan 0.000 0.541 999 G N 0.058 108.746 108.800 -0.186 0.000 3.211 999 G HA2 0.512 4.473 3.960 0.001 0.000 0.262 999 G HA3 0.512 4.473 3.960 0.001 0.000 0.262 999 G C -1.345 173.386 174.900 -0.282 0.000 1.352 999 G CA -0.683 44.305 45.100 -0.185 0.000 1.004 999 G HN 0.740 nan 8.290 nan 0.000 0.559 1000 H N -1.303 117.784 119.070 0.029 0.000 3.012 1000 H HA 0.357 4.914 4.556 0.001 0.000 0.367 1000 H C -0.891 174.449 175.328 0.019 0.000 1.211 1000 H CA -0.491 55.584 56.048 0.045 0.000 1.139 1000 H CB 1.993 31.785 29.762 0.050 0.000 1.838 1000 H HN 0.439 nan 8.280 nan 0.000 0.550 1001 T N 3.541 118.181 114.554 0.142 0.000 2.780 1001 T HA 0.250 4.601 4.350 0.001 0.000 0.294 1001 T C 0.667 175.409 174.700 0.070 0.000 0.949 1001 T CA -0.497 61.650 62.100 0.079 0.000 1.074 1001 T CB 0.040 68.940 68.868 0.053 0.000 0.910 1001 T HN 0.206 nan 8.240 nan 0.000 0.501 1002 I N 3.752 124.348 120.570 0.043 0.000 2.354 1002 I HA 0.308 4.478 4.170 0.001 0.000 0.292 1002 I C 0.423 176.546 176.117 0.010 0.000 0.989 1002 I CA -0.571 60.742 61.300 0.021 0.000 1.188 1002 I CB 1.237 39.245 38.000 0.012 0.000 1.342 1002 I HN 0.541 nan 8.210 nan 0.000 0.457 1003 T N 5.667 120.223 114.554 0.003 0.000 2.786 1003 T HA 0.485 4.836 4.350 0.001 0.000 0.283 1003 T C -0.012 174.680 174.700 -0.015 0.000 0.992 1003 T CA -0.466 61.632 62.100 -0.003 0.000 0.954 1003 T CB 1.924 70.792 68.868 -0.000 0.000 0.934 1003 T HN 0.230 nan 8.240 nan 0.000 0.440 1004 V N 5.050 124.951 119.914 -0.021 0.000 2.370 1004 V HA 0.339 4.460 4.120 0.001 0.000 0.279 1004 V C 0.311 176.386 176.094 -0.032 0.000 1.029 1004 V CA -1.094 61.184 62.300 -0.037 0.000 0.870 1004 V CB 0.963 32.755 31.823 -0.052 0.000 0.984 1004 V HN 0.768 nan 8.190 nan 0.000 0.451 1005 N N 2.148 120.827 118.700 -0.034 0.000 2.445 1005 N HA 0.181 4.922 4.740 0.001 0.000 0.264 1005 N C 0.262 175.758 175.510 -0.023 0.000 1.227 1005 N CA -0.169 52.867 53.050 -0.023 0.000 0.963 1005 N CB 1.205 39.681 38.487 -0.018 0.000 1.188 1005 N HN 0.668 nan 8.380 nan 0.000 0.491 1006 S N -0.347 115.348 115.700 -0.010 0.000 2.562 1006 S HA 0.200 4.671 4.470 0.001 0.000 0.281 1006 S C -0.437 174.163 174.600 0.000 0.000 1.333 1006 S CA 0.009 58.209 58.200 -0.000 0.000 1.052 1006 S CB -0.009 63.195 63.200 0.006 0.000 0.884 1006 S HN 0.436 nan 8.310 nan 0.000 0.506 1007 T N 3.288 117.849 114.554 0.012 0.000 2.881 1007 T HA 0.762 5.112 4.350 0.001 0.000 0.290 1007 T C 0.026 174.743 174.700 0.028 0.000 1.000 1007 T CA 0.129 62.239 62.100 0.016 0.000 0.978 1007 T CB 1.218 70.095 68.868 0.016 0.000 0.997 1007 T HN 1.320 nan 8.240 nan 0.000 0.443 1008 G N 3.039 111.852 108.800 0.021 0.000 2.347 1008 G HA2 0.101 4.061 3.960 0.001 0.000 0.341 1008 G HA3 0.101 4.061 3.960 0.001 0.000 0.341 1008 G C -1.719 173.191 174.900 0.017 0.000 1.287 1008 G CA -1.076 44.037 45.100 0.022 0.000 0.984 1008 G HN 0.629 nan 8.290 nan 0.000 0.526 1009 N N -0.770 117.940 118.700 0.016 0.000 2.476 1009 N HA 0.528 5.269 4.740 0.001 0.000 0.276 1009 N C 1.666 177.186 175.510 0.016 0.000 1.204 1009 N CA 0.196 53.255 53.050 0.014 0.000 0.974 1009 N CB 0.752 39.246 38.487 0.012 0.000 1.204 1009 N HN 0.563 nan 8.380 nan 0.000 0.543 1010 T N 0.058 114.620 114.554 0.014 0.000 2.699 1010 T HA -0.134 4.216 4.350 0.001 0.000 0.268 1010 T C 0.366 175.077 174.700 0.018 0.000 1.036 1010 T CA 1.473 63.582 62.100 0.015 0.000 1.147 1010 T CB -0.090 68.786 68.868 0.013 0.000 0.862 1010 T HN 0.437 nan 8.240 nan 0.000 0.446 1011 E N 1.122 121.333 120.200 0.018 0.000 2.221 1011 E HA 0.358 4.708 4.350 0.001 0.000 0.268 1011 E C -0.789 175.823 176.600 0.020 0.000 0.933 1011 E CA -0.758 55.654 56.400 0.020 0.000 0.809 1011 E CB 1.026 30.739 29.700 0.021 0.000 1.190 1011 E HN 0.015 nan 8.360 nan 0.000 0.406 1012 N N 1.365 120.078 118.700 0.021 0.000 2.442 1012 N HA 0.108 4.849 4.740 0.001 0.000 0.265 1012 N C -1.231 174.291 175.510 0.019 0.000 1.138 1012 N CA 0.233 53.294 53.050 0.019 0.000 0.956 1012 N CB 0.638 39.137 38.487 0.021 0.000 1.067 1012 N HN 0.447 nan 8.380 nan 0.000 0.474 1013 T N -0.612 113.951 114.554 0.016 0.000 2.896 1013 T HA 0.701 5.052 4.350 0.001 0.000 0.297 1013 T C -0.151 174.559 174.700 0.015 0.000 1.108 1013 T CA -0.885 61.226 62.100 0.019 0.000 1.004 1013 T CB 0.798 69.677 68.868 0.019 0.000 1.159 1013 T HN 0.204 nan 8.240 nan 0.000 0.499 1014 V N -1.346 118.580 119.914 0.020 0.000 3.103 1014 V HA 0.674 4.794 4.120 0.001 0.000 0.318 1014 V C -0.153 175.954 176.094 0.021 0.000 1.114 1014 V CA -1.554 60.757 62.300 0.018 0.000 1.020 1014 V CB 1.131 32.966 31.823 0.020 0.000 1.085 1014 V HN 1.003 nan 8.190 nan 0.000 0.446 1015 K N 2.723 123.134 120.400 0.019 0.000 2.472 1015 K HA 0.212 4.533 4.320 0.001 0.000 0.280 1015 K C -0.407 176.212 176.600 0.033 0.000 1.028 1015 K CA 0.655 56.955 56.287 0.021 0.000 1.045 1015 K CB -0.107 32.403 32.500 0.017 0.000 0.902 1015 K HN 1.028 nan 8.250 nan 0.000 0.478 1016 N N 1.884 120.606 118.700 0.037 0.000 2.396 1016 N HA 0.403 5.144 4.740 0.001 0.000 0.275 1016 N C -1.281 174.264 175.510 0.057 0.000 1.218 1016 N CA -0.835 52.250 53.050 0.058 0.000 0.812 1016 N CB 1.149 39.674 38.487 0.064 0.000 1.592 1016 N HN 0.123 nan 8.380 nan 0.000 0.480 1017 I N 0.473 121.104 120.570 0.102 0.000 2.474 1017 I HA 0.556 4.727 4.170 0.001 0.000 0.294 1017 I C 0.025 176.198 176.117 0.093 0.000 1.005 1017 I CA -0.942 60.399 61.300 0.068 0.000 1.113 1017 I CB 1.336 39.411 38.000 0.124 0.000 1.289 1017 I HN 0.874 nan 8.210 nan 0.000 0.436 1018 A N 6.757 129.536 122.820 -0.068 0.000 2.354 1018 A HA 0.663 4.984 4.320 0.001 0.000 0.281 1018 A C -0.941 176.477 177.584 -0.277 0.000 1.174 1018 A CA 0.067 52.062 52.037 -0.069 0.000 0.828 1018 A CB -0.122 18.829 19.000 -0.082 0.000 1.099 1018 A HN 0.514 nan 8.150 nan 0.000 0.516 1019 F N 1.223 121.084 119.950 -0.148 0.000 2.561 1019 F HA 0.350 4.878 4.527 0.002 0.000 0.321 1019 F C 0.347 176.030 175.800 -0.195 0.000 1.065 1019 F CA -0.923 56.950 58.000 -0.212 0.000 0.934 1019 F CB 1.889 40.698 39.000 -0.318 0.000 1.215 1019 F HN 0.465 nan 8.300 nan 0.000 0.471 1020 N N 1.712 120.448 118.700 0.060 0.000 2.411 1020 N HA 0.083 4.824 4.740 0.001 0.000 0.259 1020 N C -1.171 174.395 175.510 0.093 0.000 1.103 1020 N CA -0.196 52.912 53.050 0.097 0.000 0.954 1020 N CB 0.358 38.940 38.487 0.158 0.000 1.085 1020 N HN 0.415 nan 8.380 nan 0.000 0.485 1021 Y N 2.565 122.966 120.300 0.169 0.000 2.496 1021 Y HA 0.145 4.695 4.550 0.001 0.000 0.334 1021 Y C 1.195 177.167 175.900 0.120 0.000 1.080 1021 Y CA -0.210 57.975 58.100 0.141 0.000 1.355 1021 Y CB 0.161 38.686 38.460 0.108 0.000 1.193 1021 Y HN 0.381 nan 8.280 nan 0.000 0.523 1022 I N 0.916 121.658 120.570 0.286 0.000 3.067 1022 I HA 0.893 5.064 4.170 0.001 0.000 0.312 1022 I C -1.451 174.808 176.117 0.236 0.000 1.073 1022 I CA -1.259 60.157 61.300 0.194 0.000 1.016 1022 I CB 2.284 40.325 38.000 0.068 0.000 1.227 1022 I HN 0.284 nan 8.210 nan 0.000 0.456 1023 V N 2.846 122.887 119.914 0.211 0.000 2.808 1023 V HA 0.474 4.595 4.120 0.001 0.000 0.308 1023 V C -0.442 175.724 176.094 0.121 0.000 1.099 1023 V CA -0.702 61.710 62.300 0.186 0.000 0.920 1023 V CB 2.163 34.038 31.823 0.087 0.000 1.014 1023 V HN 0.893 nan 8.190 nan 0.000 0.425 1024 R N 4.311 124.830 120.500 0.031 0.000 2.401 1024 R HA 0.298 4.639 4.340 0.001 0.000 0.299 1024 R C 0.726 176.843 176.300 -0.305 0.000 1.064 1024 R CA 0.030 55.887 56.100 -0.404 0.000 1.000 1024 R CB 0.659 30.739 30.300 -0.367 0.000 0.973 1024 R HN 0.820 nan 8.270 nan 0.000 0.438 1025 L N 3.153 124.153 121.223 -0.373 0.000 2.044 1025 L HA 0.132 4.473 4.340 0.001 0.000 0.205 1025 L C 0.932 177.729 176.870 -0.123 0.000 1.075 1025 L CA 1.164 55.801 54.840 -0.338 0.000 0.747 1025 L CB -0.247 41.567 42.059 -0.408 0.000 0.903 1025 L HN 0.716 nan 8.230 nan 0.000 0.435 1026 A N 0.000 122.759 122.820 -0.102 0.000 2.254 1026 A HA 0.000 4.321 4.320 0.001 0.000 0.244 1026 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1026 A CB 0.000 19.040 19.000 0.067 0.000 0.831 1026 A HN 0.000 nan 8.150 nan 0.000 0.486