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 1f2x_1_K DATA FIRST_RESID 801 DATA SEQUENCE QVQLVESGGG SVQAGGSLRL ScAASGYTVS TYcMGWFRQA PGKEREGVAT DATA SEQUENCE ILGGSTYYGD SVKGRFTISQ DNAKNTVYLQ MNSLKPEDTA IYYcAGSTVA DATA SEQUENCE STGWcSRLRP YDYHYRGQGT QVTVSS 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 801 Q HA 0.000 nan 4.340 nan 0.000 0.214 801 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 801 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 801 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 802 V N 1.488 121.349 119.914 -0.088 0.000 2.398 802 V HA 0.712 4.830 4.120 -0.004 0.000 0.286 802 V C -0.598 175.363 176.094 -0.221 0.000 1.026 802 V CA -0.305 61.844 62.300 -0.252 0.000 0.868 802 V CB 1.319 32.725 31.823 -0.695 0.000 0.982 802 V HN 0.827 nan 8.190 nan 0.000 0.443 803 Q N 4.232 123.918 119.800 -0.189 0.000 2.337 803 Q HA 0.638 4.975 4.340 -0.004 0.000 0.270 803 Q C -1.909 174.003 176.000 -0.147 0.000 1.043 803 Q CA -0.462 55.262 55.803 -0.131 0.000 0.794 803 Q CB 1.820 30.516 28.738 -0.070 0.000 1.281 803 Q HN 0.535 nan 8.270 nan 0.000 0.446 804 L N 4.284 125.427 121.223 -0.132 0.000 2.305 804 L HA 0.598 4.936 4.340 -0.004 0.000 0.284 804 L C -1.176 175.649 176.870 -0.075 0.000 1.013 804 L CA -0.593 54.171 54.840 -0.128 0.000 0.819 804 L CB 1.810 43.777 42.059 -0.154 0.000 1.227 804 L HN 0.571 nan 8.230 nan 0.000 0.417 805 V N 3.392 123.271 119.914 -0.058 0.000 2.407 805 V HA 0.440 4.558 4.120 -0.004 0.000 0.291 805 V C -0.192 175.902 176.094 -0.000 0.000 1.018 805 V CA -0.844 61.442 62.300 -0.023 0.000 0.842 805 V CB 1.866 33.683 31.823 -0.010 0.000 0.996 805 V HN 0.654 nan 8.190 nan 0.000 0.426 806 E N 2.775 122.990 120.200 0.025 0.000 2.266 806 E HA 0.737 5.084 4.350 -0.004 0.000 0.277 806 E C -0.119 176.536 176.600 0.092 0.000 1.018 806 E CA -0.206 56.258 56.400 0.107 0.000 0.840 806 E CB 1.689 31.483 29.700 0.158 0.000 1.082 806 E HN 0.856 nan 8.360 nan 0.000 0.395 807 S N 0.087 115.856 115.700 0.114 0.000 2.656 807 S HA 0.767 5.234 4.470 -0.004 0.000 0.273 807 S C 0.606 175.233 174.600 0.045 0.000 1.168 807 S CA -0.441 57.796 58.200 0.061 0.000 0.817 807 S CB 1.568 64.797 63.200 0.049 0.000 1.146 807 S HN 0.913 nan 8.310 nan 0.000 0.475 808 G N -0.621 108.183 108.800 0.006 0.000 2.195 808 G HA2 0.040 3.998 3.960 -0.004 0.000 0.224 808 G HA3 0.040 3.998 3.960 -0.004 0.000 0.224 808 G C 0.648 175.499 174.900 -0.081 0.000 0.990 808 G CA 0.169 45.250 45.100 -0.032 0.000 0.639 808 G HN 1.492 nan 8.290 nan 0.000 0.514 809 G N -0.489 108.268 108.800 -0.072 0.000 2.621 809 G HA2 0.790 4.748 3.960 -0.004 0.000 0.271 809 G HA3 0.790 4.748 3.960 -0.004 0.000 0.271 809 G C 0.617 175.474 174.900 -0.071 0.000 1.236 809 G CA 0.854 45.894 45.100 -0.099 0.000 0.958 809 G HN 1.732 nan 8.290 nan 0.000 0.512 810 G N -1.904 106.855 108.800 -0.068 0.000 2.367 810 G HA2 0.439 4.397 3.960 -0.004 0.000 0.272 810 G HA3 0.439 4.397 3.960 -0.004 0.000 0.272 810 G C -1.110 173.765 174.900 -0.042 0.000 1.271 810 G CA -0.089 44.983 45.100 -0.047 0.000 0.893 810 G HN 1.062 nan 8.290 nan 0.000 0.485 811 S N -0.131 115.549 115.700 -0.033 0.000 2.478 811 S HA 0.772 5.239 4.470 -0.004 0.000 0.312 811 S C -0.072 174.511 174.600 -0.028 0.000 1.094 811 S CA -0.201 57.984 58.200 -0.024 0.000 1.081 811 S CB 1.286 64.478 63.200 -0.014 0.000 1.007 811 S HN 1.664 nan 8.310 nan 0.000 0.475 812 V N 1.265 121.163 119.914 -0.028 0.000 3.159 812 V HA 0.600 4.718 4.120 -0.004 0.000 0.308 812 V C -1.008 175.075 176.094 -0.018 0.000 1.190 812 V CA -1.364 60.918 62.300 -0.030 0.000 1.037 812 V CB 1.441 33.236 31.823 -0.046 0.000 1.060 812 V HN 0.771 nan 8.190 nan 0.000 0.437 813 Q N 1.501 121.291 119.800 -0.017 0.000 2.299 813 Q HA 0.684 5.022 4.340 -0.004 0.000 0.246 813 Q C 0.407 176.403 176.000 -0.007 0.000 0.935 813 Q CA -0.190 55.607 55.803 -0.009 0.000 0.887 813 Q CB 1.578 30.310 28.738 -0.009 0.000 1.223 813 Q HN 1.190 nan 8.270 nan 0.000 0.439 814 A N 1.077 123.897 122.820 0.001 0.000 2.587 814 A HA 0.314 4.632 4.320 -0.004 0.000 0.233 814 A C 1.282 178.867 177.584 0.002 0.000 1.049 814 A CA 0.906 52.946 52.037 0.006 0.000 0.754 814 A CB -0.689 18.316 19.000 0.009 0.000 0.977 814 A HN 1.051 nan 8.150 nan 0.000 0.509 815 G N 1.100 109.903 108.800 0.006 0.000 2.284 815 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.247 815 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.247 815 G C 1.123 176.020 174.900 -0.005 0.000 1.012 815 G CA 0.702 45.803 45.100 0.002 0.000 0.618 815 G HN 2.045 nan 8.290 nan 0.000 0.521 816 G N -0.287 108.505 108.800 -0.013 0.000 2.588 816 G HA2 0.581 4.539 3.960 -0.004 0.000 0.278 816 G HA3 0.581 4.539 3.960 -0.004 0.000 0.278 816 G C 0.085 174.962 174.900 -0.038 0.000 1.307 816 G CA 0.870 45.954 45.100 -0.026 0.000 1.016 816 G HN 1.020 nan 8.290 nan 0.000 0.503 817 S N -1.664 114.001 115.700 -0.059 0.000 2.634 817 S HA 0.779 5.247 4.470 -0.004 0.000 0.296 817 S C -0.676 173.851 174.600 -0.123 0.000 1.104 817 S CA -0.440 57.706 58.200 -0.089 0.000 0.920 817 S CB 1.702 64.854 63.200 -0.081 0.000 1.111 817 S HN 0.475 nan 8.310 nan 0.000 0.493 818 L N 0.867 121.982 121.223 -0.181 0.000 2.491 818 L HA 0.642 4.980 4.340 -0.004 0.000 0.254 818 L C -0.779 175.951 176.870 -0.233 0.000 1.048 818 L CA -0.728 53.991 54.840 -0.200 0.000 0.855 818 L CB 2.270 44.180 42.059 -0.249 0.000 1.466 818 L HN 0.484 nan 8.230 nan 0.000 0.409 819 R N 1.660 122.042 120.500 -0.197 0.000 2.500 819 R HA 0.582 4.919 4.340 -0.004 0.000 0.299 819 R C -1.740 174.472 176.300 -0.147 0.000 1.038 819 R CA -0.519 55.475 56.100 -0.178 0.000 0.903 819 R CB 1.211 31.442 30.300 -0.116 0.000 1.177 819 R HN 0.535 nan 8.270 nan 0.000 0.455 820 L N 2.783 123.850 121.223 -0.259 0.000 2.357 820 L HA 0.467 4.805 4.340 -0.004 0.000 0.273 820 L C 0.333 177.236 176.870 0.055 0.000 1.080 820 L CA -0.545 54.158 54.840 -0.229 0.000 0.803 820 L CB 1.706 43.372 42.059 -0.654 0.000 1.174 820 L HN 0.678 nan 8.230 nan 0.000 0.443 821 S N 0.852 116.671 115.700 0.199 0.000 2.542 821 S HA 0.524 4.992 4.470 -0.004 0.000 0.293 821 S C -0.935 173.835 174.600 0.283 0.000 1.089 821 S CA -0.812 57.522 58.200 0.223 0.000 0.961 821 S CB 1.920 65.225 63.200 0.175 0.000 1.062 821 S HN 0.706 nan 8.310 nan 0.000 0.483 822 c N 3.315 122.000 118.600 0.141 0.000 2.356 822 c HA 0.814 5.381 4.570 -0.004 0.000 0.324 822 c C 0.311 174.355 174.090 -0.078 0.000 1.167 822 c CA -0.122 56.207 56.329 -0.000 0.000 1.420 822 c CB -0.751 41.624 42.510 -0.225 0.000 2.036 822 c HN 1.152 nan 8.230 nan 0.000 0.435 823 A N 4.806 127.595 122.820 -0.052 0.000 2.276 823 A HA 0.773 5.090 4.320 -0.004 0.000 0.300 823 A C 0.289 177.849 177.584 -0.041 0.000 1.235 823 A CA 0.062 52.072 52.037 -0.045 0.000 0.867 823 A CB 0.525 19.514 19.000 -0.019 0.000 1.137 823 A HN 1.623 nan 8.150 nan 0.000 0.527 824 A N 2.173 124.983 122.820 -0.017 0.000 2.312 824 A HA 0.715 5.033 4.320 -0.004 0.000 0.326 824 A C 0.234 177.821 177.584 0.005 0.000 1.172 824 A CA -0.301 51.733 52.037 -0.006 0.000 0.821 824 A CB 0.896 19.959 19.000 0.105 0.000 1.166 824 A HN 1.167 nan 8.150 nan 0.000 0.493 825 S N 0.877 116.561 115.700 -0.027 0.000 2.519 825 S HA 0.562 5.030 4.470 -0.004 0.000 0.309 825 S C 0.695 175.283 174.600 -0.020 0.000 1.100 825 S CA 0.519 58.709 58.200 -0.016 0.000 1.059 825 S CB 0.709 63.892 63.200 -0.028 0.000 1.008 825 S HN 2.517 nan 8.310 nan 0.000 0.478 826 G N 3.011 111.818 108.800 0.011 0.000 2.160 826 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.251 826 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.251 826 G C -0.380 174.563 174.900 0.072 0.000 1.008 826 G CA 0.771 45.882 45.100 0.017 0.000 0.724 826 G HN 1.256 nan 8.290 nan 0.000 0.514 827 Y N 0.213 120.463 120.300 -0.083 0.000 2.348 827 Y HA 0.504 5.052 4.550 -0.004 0.000 0.321 827 Y C -0.123 175.784 175.900 0.011 0.000 1.163 827 Y CA -0.410 57.651 58.100 -0.066 0.000 1.070 827 Y CB 1.130 39.462 38.460 -0.212 0.000 1.250 827 Y HN 0.158 nan 8.280 nan 0.000 0.425 828 T N 5.982 120.427 114.554 -0.181 0.000 2.761 828 T HA 0.194 4.542 4.350 -0.004 0.000 0.296 828 T C 1.371 175.979 174.700 -0.153 0.000 0.934 828 T CA 0.073 62.110 62.100 -0.105 0.000 1.091 828 T CB 1.032 69.848 68.868 -0.087 0.000 0.896 828 T HN 0.707 nan 8.240 nan 0.000 0.515 829 V N 1.606 121.526 119.914 0.010 0.000 2.667 829 V HA -0.086 4.032 4.120 -0.004 0.000 0.252 829 V C 2.171 178.297 176.094 0.054 0.000 1.065 829 V CA 1.688 64.045 62.300 0.095 0.000 1.083 829 V CB -0.979 30.916 31.823 0.119 0.000 0.692 829 V HN 0.863 nan 8.190 nan 0.000 0.468 830 S N 1.049 116.748 115.700 -0.003 0.000 2.562 830 S HA -0.070 4.398 4.470 -0.004 0.000 0.221 830 S C 1.749 176.296 174.600 -0.088 0.000 0.975 830 S CA 0.890 59.081 58.200 -0.016 0.000 0.918 830 S CB -0.590 62.601 63.200 -0.014 0.000 0.772 830 S HN 0.874 nan 8.310 nan 0.000 0.531 831 T N -2.240 112.192 114.554 -0.202 0.000 3.037 831 T HA 0.314 4.661 4.350 -0.004 0.000 0.252 831 T C 0.063 174.426 174.700 -0.561 0.000 1.073 831 T CA -0.180 61.662 62.100 -0.430 0.000 1.091 831 T CB -0.375 68.116 68.868 -0.628 0.000 0.935 831 T HN 0.424 nan 8.240 nan 0.000 0.488 832 Y N 0.084 120.330 120.300 -0.091 0.000 2.562 832 Y HA 0.575 5.123 4.550 -0.004 0.000 0.343 832 Y C 0.492 176.420 175.900 0.047 0.000 1.025 832 Y CA -2.194 55.882 58.100 -0.040 0.000 1.082 832 Y CB 0.857 39.291 38.460 -0.043 0.000 1.264 832 Y HN 0.063 nan 8.280 nan 0.000 0.478 833 c N 4.300 123.030 118.600 0.217 0.000 2.648 833 c HA 0.421 4.989 4.570 -0.004 0.000 0.406 833 c C -0.223 174.003 174.090 0.226 0.000 1.406 833 c CA -0.303 56.138 56.329 0.186 0.000 1.610 833 c CB -2.178 40.417 42.510 0.142 0.000 2.451 833 c HN 0.697 nan 8.230 nan 0.000 0.608 834 M N 5.031 124.814 119.600 0.305 0.000 2.761 834 M HA 0.743 5.220 4.480 -0.004 0.000 0.305 834 M C 0.426 176.956 176.300 0.384 0.000 1.235 834 M CA -0.280 55.237 55.300 0.362 0.000 0.850 834 M CB 2.420 35.173 32.600 0.254 0.000 1.744 834 M HN 0.831 nan 8.290 nan 0.000 0.480 835 G N -0.113 108.847 108.800 0.267 0.000 2.488 835 G HA2 0.600 4.558 3.960 -0.004 0.000 0.301 835 G HA3 0.600 4.558 3.960 -0.004 0.000 0.301 835 G C -2.843 172.052 174.900 -0.009 0.000 1.339 835 G CA -0.714 44.500 45.100 0.189 0.000 0.803 835 G HN 0.669 nan 8.290 nan 0.000 0.482 836 W N -0.026 121.391 121.300 0.196 0.000 2.736 836 W HA 0.725 5.383 4.660 -0.004 0.000 0.335 836 W C -0.371 176.312 176.519 0.273 0.000 1.059 836 W CA -0.725 56.748 57.345 0.213 0.000 1.226 836 W CB 1.973 31.583 29.460 0.249 0.000 1.416 836 W HN 0.596 nan 8.180 nan 0.000 0.505 837 F N 0.942 121.111 119.950 0.365 0.000 2.620 837 F HA 0.867 5.392 4.527 -0.004 0.000 0.320 837 F C -0.460 175.482 175.800 0.235 0.000 1.069 837 F CA -1.853 56.307 58.000 0.267 0.000 0.953 837 F CB 1.450 40.593 39.000 0.239 0.000 1.322 837 F HN 0.426 nan 8.300 nan 0.000 0.479 838 R N 1.168 121.789 120.500 0.202 0.000 2.867 838 R HA 0.659 4.996 4.340 -0.004 0.000 0.268 838 R C -1.812 174.552 176.300 0.107 0.000 1.014 838 R CA -1.055 54.937 56.100 -0.179 0.000 0.946 838 R CB 2.100 31.988 30.300 -0.685 0.000 1.208 838 R HN 0.891 nan 8.270 nan 0.000 0.477 839 Q N 1.069 120.892 119.800 0.039 0.000 2.294 839 Q HA 0.486 4.824 4.340 -0.004 0.000 0.264 839 Q C -1.578 174.439 176.000 0.028 0.000 0.992 839 Q CA -0.504 55.365 55.803 0.109 0.000 0.747 839 Q CB 2.233 31.118 28.738 0.245 0.000 1.262 839 Q HN 0.811 nan 8.270 nan 0.000 0.452 840 A N 4.567 127.397 122.820 0.016 0.000 2.316 840 A HA 0.676 4.993 4.320 -0.004 0.000 0.284 840 A C -2.366 175.233 177.584 0.025 0.000 1.115 840 A CA -1.410 50.637 52.037 0.016 0.000 0.812 840 A CB 0.186 19.197 19.000 0.019 0.000 1.064 840 A HN 0.558 nan 8.150 nan 0.000 0.489 841 P HA 0.274 nan 4.420 nan 0.000 0.270 841 P C 0.780 178.091 177.300 0.018 0.000 1.242 841 P CA 1.409 64.524 63.100 0.024 0.000 0.768 841 P CB 0.666 32.380 31.700 0.024 0.000 0.820 842 G N 2.689 111.498 108.800 0.016 0.000 2.195 842 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.224 842 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.224 842 G C -0.002 174.900 174.900 0.004 0.000 0.990 842 G CA -0.243 44.862 45.100 0.009 0.000 0.639 842 G HN 0.552 nan 8.290 nan 0.000 0.514 843 K N 0.409 120.813 120.400 0.006 0.000 2.350 843 K HA 0.607 4.925 4.320 -0.004 0.000 0.241 843 K C -0.390 176.204 176.600 -0.011 0.000 0.994 843 K CA -0.808 55.477 56.287 -0.003 0.000 0.839 843 K CB 1.847 34.348 32.500 0.002 0.000 1.244 843 K HN 0.086 nan 8.250 nan 0.000 0.443 844 E N 1.657 121.838 120.200 -0.032 0.000 2.390 844 E HA 0.036 4.383 4.350 -0.004 0.000 0.261 844 E C -0.116 176.445 176.600 -0.065 0.000 1.076 844 E CA -0.630 55.729 56.400 -0.068 0.000 0.905 844 E CB 0.476 30.118 29.700 -0.097 0.000 0.984 844 E HN 0.500 nan 8.360 nan 0.000 0.427 845 R N 1.354 121.786 120.500 -0.113 0.000 2.734 845 R HA 0.112 4.450 4.340 -0.004 0.000 0.266 845 R C 0.005 176.241 176.300 -0.105 0.000 1.044 845 R CA 0.003 56.066 56.100 -0.061 0.000 1.128 845 R CB 0.280 30.496 30.300 -0.140 0.000 1.010 845 R HN 0.781 nan 8.270 nan 0.000 0.461 846 E N 1.124 121.386 120.200 0.103 0.000 2.331 846 E HA 0.395 4.743 4.350 -0.004 0.000 0.275 846 E C -0.871 175.930 176.600 0.335 0.000 0.895 846 E CA -0.957 55.538 56.400 0.159 0.000 0.753 846 E CB 1.707 31.466 29.700 0.099 0.000 1.216 846 E HN 0.808 nan 8.360 nan 0.000 0.434 847 G N 1.635 110.646 108.800 0.351 0.000 2.378 847 G HA2 0.298 4.256 3.960 -0.004 0.000 0.255 847 G HA3 0.298 4.256 3.960 -0.004 0.000 0.255 847 G C 0.293 175.343 174.900 0.250 0.000 1.270 847 G CA -0.303 44.959 45.100 0.269 0.000 0.876 847 G HN 0.350 nan 8.290 nan 0.000 0.521 848 V N 2.163 122.267 119.914 0.316 0.000 2.743 848 V HA 0.579 4.697 4.120 -0.004 0.000 0.237 848 V C 1.258 177.573 176.094 0.369 0.000 1.113 848 V CA 1.580 64.097 62.300 0.362 0.000 1.141 848 V CB -0.117 32.008 31.823 0.503 0.000 0.873 848 V HN 1.053 nan 8.190 nan 0.000 0.486 849 A N -0.175 122.869 122.820 0.373 0.000 2.604 849 A HA 0.725 5.042 4.320 -0.004 0.000 0.295 849 A C -0.490 177.239 177.584 0.242 0.000 1.067 849 A CA 0.236 52.426 52.037 0.256 0.000 0.683 849 A CB 1.673 20.862 19.000 0.315 0.000 1.281 849 A HN 0.336 nan 8.150 nan 0.000 0.407 850 T N -1.062 113.586 114.554 0.156 0.000 2.896 850 T HA 0.806 5.153 4.350 -0.004 0.000 0.297 850 T C -0.688 174.139 174.700 0.212 0.000 1.108 850 T CA -0.540 61.705 62.100 0.242 0.000 1.004 850 T CB 1.495 70.532 68.868 0.281 0.000 1.159 850 T HN 1.595 nan 8.240 nan 0.000 0.499 851 I N 1.108 121.825 120.570 0.244 0.000 2.722 851 I HA 0.628 4.795 4.170 -0.004 0.000 0.292 851 I C -2.070 174.166 176.117 0.197 0.000 1.267 851 I CA -1.279 60.133 61.300 0.185 0.000 1.036 851 I CB 1.907 40.003 38.000 0.160 0.000 1.281 851 I HN 0.781 nan 8.210 nan 0.000 0.423 852 L N 8.408 129.730 121.223 0.165 0.000 2.518 852 L HA 0.547 4.884 4.340 -0.004 0.000 0.262 852 L C 0.449 177.371 176.870 0.086 0.000 0.982 852 L CA 0.544 55.464 54.840 0.135 0.000 0.873 852 L CB 0.847 43.000 42.059 0.157 0.000 1.198 852 L HN 1.032 nan 8.230 nan 0.000 0.427 853 G N 3.629 112.465 108.800 0.061 0.000 2.596 853 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.304 853 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.304 853 G C 0.732 175.659 174.900 0.045 0.000 1.189 853 G CA 0.355 45.478 45.100 0.038 0.000 0.986 853 G HN 0.961 nan 8.290 nan 0.000 0.548 854 G N 0.041 108.861 108.800 0.033 0.000 2.985 854 G HA2 0.412 4.370 3.960 -0.004 0.000 0.209 854 G HA3 0.412 4.370 3.960 -0.004 0.000 0.209 854 G C 0.666 175.569 174.900 0.005 0.000 1.165 854 G CA 1.410 46.526 45.100 0.026 0.000 0.776 854 G HN 1.094 nan 8.290 nan 0.000 0.541 855 S N 0.738 116.441 115.700 0.005 0.000 2.457 855 S HA 0.549 5.016 4.470 -0.004 0.000 0.289 855 S C 0.147 174.641 174.600 -0.176 0.000 1.163 855 S CA -0.494 57.660 58.200 -0.077 0.000 1.078 855 S CB 1.481 64.699 63.200 0.030 0.000 0.987 855 S HN 0.420 nan 8.310 nan 0.000 0.482 856 T N 0.749 115.062 114.554 -0.401 0.000 2.893 856 T HA 0.748 5.096 4.350 -0.004 0.000 0.291 856 T C -1.329 172.823 174.700 -0.912 0.000 1.028 856 T CA -0.665 61.158 62.100 -0.461 0.000 0.995 856 T CB 0.754 69.486 68.868 -0.227 0.000 1.051 856 T HN 0.452 nan 8.240 nan 0.000 0.470 857 Y N 0.198 120.275 120.300 -0.372 0.000 2.457 857 Y HA 0.632 5.180 4.550 -0.003 0.000 0.343 857 Y C -1.153 174.442 175.900 -0.509 0.000 0.994 857 Y CA -1.208 56.726 58.100 -0.276 0.000 1.031 857 Y CB 1.988 40.394 38.460 -0.090 0.000 1.246 857 Y HN 0.694 nan 8.280 nan 0.000 0.449 858 Y N 0.253 120.683 120.300 0.216 0.000 2.499 858 Y HA 0.644 5.191 4.550 -0.004 0.000 0.347 858 Y C 0.655 176.626 175.900 0.119 0.000 0.987 858 Y CA -1.535 56.659 58.100 0.157 0.000 1.044 858 Y CB 1.946 40.462 38.460 0.094 0.000 1.245 858 Y HN 0.762 nan 8.280 nan 0.000 0.461 859 G N 1.035 109.987 108.800 0.253 0.000 2.544 859 G HA2 0.034 3.991 3.960 -0.004 0.000 0.242 859 G HA3 0.034 3.991 3.960 -0.004 0.000 0.242 859 G C 0.301 175.263 174.900 0.103 0.000 1.247 859 G CA -0.366 44.823 45.100 0.147 0.000 0.840 859 G HN 0.747 nan 8.290 nan 0.000 0.578 860 D N 0.491 120.931 120.400 0.068 0.000 2.178 860 D HA -0.152 4.486 4.640 -0.004 0.000 0.201 860 D C 2.679 178.976 176.300 -0.006 0.000 0.980 860 D CA 1.778 55.801 54.000 0.038 0.000 0.842 860 D CB 0.041 40.860 40.800 0.032 0.000 0.948 860 D HN 0.451 nan 8.370 nan 0.000 0.472 861 S N -0.200 115.485 115.700 -0.026 0.000 2.558 861 S HA -0.003 4.464 4.470 -0.004 0.000 0.217 861 S C 1.785 176.287 174.600 -0.164 0.000 0.975 861 S CA 0.362 58.521 58.200 -0.068 0.000 0.912 861 S CB 0.063 63.235 63.200 -0.048 0.000 0.776 861 S HN 0.217 nan 8.310 nan 0.000 0.526 862 V N -1.151 118.627 119.914 -0.226 0.000 3.528 862 V HA 0.355 4.473 4.120 -0.004 0.000 0.294 862 V C 0.426 176.303 176.094 -0.362 0.000 1.404 862 V CA -0.498 61.487 62.300 -0.525 0.000 1.065 862 V CB -0.901 30.320 31.823 -1.003 0.000 0.904 862 V HN 0.487 nan 8.190 nan 0.000 0.435 863 K N 1.324 121.624 120.400 -0.168 0.000 2.412 863 K HA 0.545 4.863 4.320 -0.004 0.000 0.281 863 K C 1.082 177.565 176.600 -0.194 0.000 1.027 863 K CA 0.770 56.955 56.287 -0.170 0.000 0.989 863 K CB 0.711 33.204 32.500 -0.012 0.000 0.935 863 K HN 0.745 nan 8.250 nan 0.000 0.475 864 G N 3.167 111.812 108.800 -0.258 0.000 2.284 864 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.230 864 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.230 864 G C 1.085 175.909 174.900 -0.128 0.000 1.021 864 G CA 0.276 45.277 45.100 -0.165 0.000 0.619 864 G HN 0.669 nan 8.290 nan 0.000 0.510 865 R N -0.983 119.442 120.500 -0.125 0.000 2.225 865 R HA 0.381 4.719 4.340 -0.004 0.000 0.194 865 R C 0.261 176.695 176.300 0.224 0.000 0.957 865 R CA 0.301 56.408 56.100 0.012 0.000 1.042 865 R CB 0.292 30.591 30.300 -0.001 0.000 1.004 865 R HN 0.275 nan 8.270 nan 0.000 0.509 866 F N 0.713 120.566 119.950 -0.161 0.000 2.470 866 F HA 0.439 4.964 4.527 -0.004 0.000 0.329 866 F C 0.298 175.985 175.800 -0.188 0.000 1.072 866 F CA -1.221 56.707 58.000 -0.121 0.000 0.989 866 F CB 1.834 40.830 39.000 -0.006 0.000 1.193 866 F HN -0.305 nan 8.300 nan 0.000 0.481 867 T N 3.561 118.212 114.554 0.161 0.000 2.921 867 T HA 0.509 4.857 4.350 -0.004 0.000 0.297 867 T C -0.851 174.033 174.700 0.306 0.000 1.013 867 T CA -0.423 61.803 62.100 0.210 0.000 0.990 867 T CB 1.907 70.835 68.868 0.099 0.000 1.023 867 T HN 0.520 nan 8.240 nan 0.000 0.447 868 I N 3.244 124.088 120.570 0.457 0.000 2.460 868 I HA 0.753 4.920 4.170 -0.004 0.000 0.298 868 I C -0.289 175.994 176.117 0.277 0.000 0.989 868 I CA -0.062 61.440 61.300 0.337 0.000 1.173 868 I CB 1.018 39.218 38.000 0.333 0.000 1.338 868 I HN 0.841 nan 8.210 nan 0.000 0.456 869 S N 5.727 121.599 115.700 0.286 0.000 2.625 869 S HA 0.615 5.082 4.470 -0.004 0.000 0.271 869 S C -1.489 173.282 174.600 0.286 0.000 1.161 869 S CA -0.939 57.411 58.200 0.249 0.000 0.820 869 S CB 1.956 65.287 63.200 0.217 0.000 1.137 869 S HN 0.718 nan 8.310 nan 0.000 0.470 870 Q N 0.109 120.048 119.800 0.232 0.000 2.456 870 Q HA 0.697 5.035 4.340 -0.004 0.000 0.283 870 Q C -2.086 174.039 176.000 0.207 0.000 1.084 870 Q CA -0.853 55.067 55.803 0.196 0.000 0.801 870 Q CB 1.920 30.736 28.738 0.130 0.000 1.434 870 Q HN 0.574 nan 8.270 nan 0.000 0.419 871 D N 0.289 120.801 120.400 0.187 0.000 2.454 871 D HA 0.221 4.859 4.640 -0.004 0.000 0.247 871 D C 0.417 176.778 176.300 0.101 0.000 1.129 871 D CA 0.165 54.276 54.000 0.184 0.000 0.877 871 D CB 0.859 41.839 40.800 0.300 0.000 1.082 871 D HN 0.798 nan 8.370 nan 0.000 0.537 872 N N 2.328 121.074 118.700 0.076 0.000 2.244 872 N HA -0.132 4.606 4.740 -0.004 0.000 0.183 872 N C 1.741 177.277 175.510 0.043 0.000 1.016 872 N CA 1.588 54.667 53.050 0.048 0.000 0.866 872 N CB -0.230 38.277 38.487 0.033 0.000 0.980 872 N HN 0.459 nan 8.380 nan 0.000 0.430 873 A N 0.200 123.051 122.820 0.051 0.000 1.969 873 A HA -0.016 4.302 4.320 -0.004 0.000 0.218 873 A C 2.082 179.695 177.584 0.049 0.000 1.169 873 A CA 1.556 53.620 52.037 0.044 0.000 0.635 873 A CB -0.127 18.900 19.000 0.045 0.000 0.810 873 A HN 0.577 nan 8.150 nan 0.000 0.445 874 K N -1.357 119.082 120.400 0.065 0.000 2.374 874 K HA 0.078 4.396 4.320 -0.004 0.000 0.196 874 K C 0.195 176.816 176.600 0.036 0.000 1.023 874 K CA 0.238 56.562 56.287 0.061 0.000 1.103 874 K CB 0.216 32.777 32.500 0.103 0.000 0.848 874 K HN 0.379 nan 8.250 nan 0.000 0.528 875 N N 1.741 120.461 118.700 0.033 0.000 2.725 875 N HA -0.141 4.597 4.740 -0.004 0.000 0.251 875 N C -1.664 173.844 175.510 -0.003 0.000 1.031 875 N CA 0.961 54.026 53.050 0.024 0.000 0.720 875 N CB -1.051 37.454 38.487 0.028 0.000 0.930 875 N HN 0.069 nan 8.380 nan 0.000 0.543 876 T N -0.572 113.953 114.554 -0.047 0.000 2.893 876 T HA 0.612 4.959 4.350 -0.004 0.000 0.293 876 T C -0.396 174.142 174.700 -0.270 0.000 1.027 876 T CA -0.548 61.437 62.100 -0.192 0.000 0.988 876 T CB 2.266 70.950 68.868 -0.306 0.000 1.043 876 T HN -0.047 nan 8.240 nan 0.000 0.461 877 V N 3.176 122.939 119.914 -0.251 0.000 2.459 877 V HA 0.524 4.642 4.120 -0.004 0.000 0.295 877 V C -1.248 174.782 176.094 -0.108 0.000 1.029 877 V CA -0.780 61.472 62.300 -0.080 0.000 0.874 877 V CB 1.074 32.952 31.823 0.092 0.000 0.985 877 V HN 0.794 nan 8.190 nan 0.000 0.438 878 Y N 4.247 124.719 120.300 0.286 0.000 2.457 878 Y HA 0.721 5.271 4.550 -0.001 0.000 0.333 878 Y C -0.204 175.785 175.900 0.149 0.000 1.119 878 Y CA -1.067 57.159 58.100 0.209 0.000 1.143 878 Y CB 1.750 40.262 38.460 0.086 0.000 1.230 878 Y HN 0.467 nan 8.280 nan 0.000 0.469 879 L N 2.866 124.097 121.223 0.013 0.000 2.388 879 L HA 0.447 4.785 4.340 -0.004 0.000 0.267 879 L C -0.972 175.703 176.870 -0.325 0.000 0.995 879 L CA -0.674 53.965 54.840 -0.336 0.000 0.864 879 L CB 1.175 42.572 42.059 -1.103 0.000 1.216 879 L HN 0.641 nan 8.230 nan 0.000 0.430 880 Q N 4.707 124.402 119.800 -0.174 0.000 2.294 880 Q HA 0.576 4.913 4.340 -0.004 0.000 0.257 880 Q C -1.307 174.501 176.000 -0.321 0.000 0.955 880 Q CA 0.402 56.085 55.803 -0.200 0.000 0.936 880 Q CB 1.003 29.685 28.738 -0.093 0.000 1.188 880 Q HN 0.664 nan 8.270 nan 0.000 0.420 881 M N 4.036 123.371 119.600 -0.442 0.000 2.125 881 M HA 0.485 4.963 4.480 -0.004 0.000 0.321 881 M C -0.790 175.395 176.300 -0.192 0.000 0.983 881 M CA -0.672 54.276 55.300 -0.587 0.000 0.934 881 M CB 1.508 33.476 32.600 -1.053 0.000 1.542 881 M HN 0.457 nan 8.290 nan 0.000 0.424 882 N N 0.773 119.484 118.700 0.018 0.000 2.432 882 N HA 0.429 5.167 4.740 -0.004 0.000 0.292 882 N C -0.411 175.149 175.510 0.084 0.000 1.193 882 N CA -0.245 52.821 53.050 0.027 0.000 0.878 882 N CB 1.801 40.298 38.487 0.017 0.000 1.252 882 N HN 0.765 nan 8.380 nan 0.000 0.520 883 S N -0.670 115.052 115.700 0.037 0.000 3.405 883 S HA -0.211 4.257 4.470 -0.004 0.000 0.373 883 S C 0.298 174.937 174.600 0.066 0.000 0.939 883 S CA 0.157 58.379 58.200 0.037 0.000 1.295 883 S CB -2.016 61.198 63.200 0.024 0.000 0.919 883 S HN 0.450 nan 8.310 nan 0.000 0.535 884 L N 0.667 121.926 121.223 0.060 0.000 2.456 884 L HA 0.286 4.623 4.340 -0.004 0.000 0.272 884 L C 0.859 177.766 176.870 0.060 0.000 1.189 884 L CA 0.484 55.373 54.840 0.082 0.000 0.846 884 L CB 0.386 42.463 42.059 0.030 0.000 1.111 884 L HN 0.378 nan 8.230 nan 0.000 0.475 885 K N 3.068 123.514 120.400 0.076 0.000 2.340 885 K HA 0.356 4.674 4.320 -0.004 0.000 0.244 885 K C -1.880 174.755 176.600 0.059 0.000 0.973 885 K CA -1.561 54.758 56.287 0.053 0.000 0.828 885 K CB 1.595 34.121 32.500 0.044 0.000 1.226 885 K HN 0.108 nan 8.250 nan 0.000 0.437 886 P HA -0.275 nan 4.420 nan 0.000 0.216 886 P C 0.632 177.965 177.300 0.055 0.000 1.150 886 P CA 1.323 64.448 63.100 0.042 0.000 0.843 886 P CB 0.146 31.863 31.700 0.029 0.000 0.787 887 E N -0.639 119.593 120.200 0.054 0.000 2.338 887 E HA -0.182 4.166 4.350 -0.004 0.000 0.197 887 E C 0.785 177.441 176.600 0.094 0.000 1.007 887 E CA 0.920 57.355 56.400 0.058 0.000 0.849 887 E CB -0.777 28.948 29.700 0.041 0.000 0.774 887 E HN 0.241 nan 8.360 nan 0.000 0.506 888 D N 1.251 121.732 120.400 0.135 0.000 2.355 888 D HA -0.012 4.626 4.640 -0.004 0.000 0.218 888 D C 0.016 176.475 176.300 0.265 0.000 1.004 888 D CA 0.484 54.630 54.000 0.242 0.000 0.880 888 D CB 0.033 41.005 40.800 0.287 0.000 0.911 888 D HN 0.062 nan 8.370 nan 0.000 0.528 889 T N 1.416 116.066 114.554 0.160 0.000 2.871 889 T HA 0.385 4.733 4.350 -0.004 0.000 0.296 889 T C 0.244 175.024 174.700 0.133 0.000 0.998 889 T CA 0.209 62.393 62.100 0.140 0.000 1.162 889 T CB 0.690 69.605 68.868 0.078 0.000 0.947 889 T HN 0.191 nan 8.240 nan 0.000 0.536 890 A N 3.777 126.691 122.820 0.157 0.000 2.452 890 A HA 0.556 4.873 4.320 -0.004 0.000 0.294 890 A C -1.452 176.157 177.584 0.041 0.000 1.010 890 A CA -0.940 51.119 52.037 0.038 0.000 0.613 890 A CB 0.512 19.422 19.000 -0.150 0.000 1.363 890 A HN 0.688 nan 8.150 nan 0.000 0.463 891 I N 0.784 121.302 120.570 -0.087 0.000 2.365 891 I HA 0.397 4.565 4.170 -0.004 0.000 0.291 891 I C -1.092 174.808 176.117 -0.362 0.000 1.004 891 I CA -0.233 60.955 61.300 -0.187 0.000 1.311 891 I CB 0.901 38.712 38.000 -0.316 0.000 1.401 891 I HN 0.548 nan 8.210 nan 0.000 0.491 892 Y N 5.654 125.779 120.300 -0.292 0.000 2.331 892 Y HA 0.438 4.986 4.550 -0.003 0.000 0.338 892 Y C -0.710 175.051 175.900 -0.231 0.000 0.992 892 Y CA -0.387 57.637 58.100 -0.127 0.000 1.121 892 Y CB 0.980 39.436 38.460 -0.006 0.000 1.184 892 Y HN 0.321 nan 8.280 nan 0.000 0.469 893 Y N 1.749 121.987 120.300 -0.104 0.000 2.364 893 Y HA 0.438 4.986 4.550 -0.004 0.000 0.340 893 Y C 0.065 175.790 175.900 -0.290 0.000 0.975 893 Y CA -0.994 56.919 58.100 -0.311 0.000 1.089 893 Y CB 1.404 39.306 38.460 -0.929 0.000 1.192 893 Y HN 0.626 nan 8.280 nan 0.000 0.454 894 c N 3.170 121.576 118.600 -0.324 0.000 2.466 894 c HA 0.928 5.496 4.570 -0.004 0.000 0.379 894 c C -0.006 173.924 174.090 -0.267 0.000 1.251 894 c CA -0.130 55.744 56.329 -0.758 0.000 2.263 894 c CB -0.993 40.984 42.510 -0.889 0.000 2.511 894 c HN 0.911 nan 8.230 nan 0.000 0.573 895 A N 3.494 126.211 122.820 -0.172 0.000 2.572 895 A HA 0.864 5.181 4.320 -0.004 0.000 0.295 895 A C -0.516 177.186 177.584 0.197 0.000 1.072 895 A CA 0.027 52.106 52.037 0.071 0.000 0.691 895 A CB 1.325 20.425 19.000 0.167 0.000 1.291 895 A HN 1.670 nan 8.150 nan 0.000 0.404 896 G N 0.603 109.538 108.800 0.224 0.000 2.666 896 G HA2 0.604 4.562 3.960 -0.004 0.000 0.303 896 G HA3 0.604 4.562 3.960 -0.004 0.000 0.303 896 G C -0.087 174.991 174.900 0.296 0.000 1.412 896 G CA 0.338 45.585 45.100 0.244 0.000 0.979 896 G HN 1.492 nan 8.290 nan 0.000 0.507 897 S N -0.023 115.778 115.700 0.167 0.000 2.713 897 S HA 0.618 5.086 4.470 -0.004 0.000 0.277 897 S C 1.164 175.746 174.600 -0.031 0.000 1.168 897 S CA 0.325 58.485 58.200 -0.066 0.000 0.994 897 S CB 1.545 64.448 63.200 -0.494 0.000 1.054 897 S HN 1.063 nan 8.310 nan 0.000 0.555 898 T N -2.079 112.348 114.554 -0.211 0.000 3.134 898 T HA 0.375 4.722 4.350 -0.004 0.000 0.260 898 T C -0.028 174.587 174.700 -0.141 0.000 1.027 898 T CA -0.394 61.522 62.100 -0.307 0.000 0.913 898 T CB -0.578 68.096 68.868 -0.323 0.000 1.046 898 T HN 0.382 nan 8.240 nan 0.000 0.553 899 V N 1.239 121.050 119.914 -0.172 0.000 2.547 899 V HA 0.781 4.898 4.120 -0.004 0.000 0.299 899 V C 0.648 176.746 176.094 0.007 0.000 1.040 899 V CA -0.686 61.484 62.300 -0.217 0.000 0.913 899 V CB 1.439 32.825 31.823 -0.729 0.000 0.992 899 V HN 0.446 nan 8.190 nan 0.000 0.449 900 A N 2.577 125.382 122.820 -0.025 0.000 2.631 900 A HA 0.455 4.773 4.320 -0.004 0.000 0.294 900 A C 0.630 178.211 177.584 -0.005 0.000 1.156 900 A CA 0.010 52.032 52.037 -0.025 0.000 0.963 900 A CB 0.196 19.129 19.000 -0.112 0.000 1.202 900 A HN 0.695 nan 8.150 nan 0.000 0.523 901 S N -0.408 115.302 115.700 0.017 0.000 2.438 901 S HA 0.333 4.801 4.470 -0.004 0.000 0.293 901 S C 1.219 175.902 174.600 0.138 0.000 1.141 901 S CA 0.239 58.478 58.200 0.065 0.000 1.080 901 S CB 0.658 63.890 63.200 0.053 0.000 0.978 901 S HN 0.359 nan 8.310 nan 0.000 0.479 902 T N 4.840 119.464 114.554 0.116 0.000 2.746 902 T HA -0.015 4.333 4.350 -0.004 0.000 0.267 902 T C 2.050 176.808 174.700 0.096 0.000 1.039 902 T CA 1.556 63.743 62.100 0.146 0.000 1.142 902 T CB -0.845 68.114 68.868 0.151 0.000 0.866 902 T HN 0.809 nan 8.240 nan 0.000 0.444 903 G N -0.052 108.799 108.800 0.085 0.000 2.459 903 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.217 903 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.217 903 G C 1.352 176.272 174.900 0.033 0.000 1.183 903 G CA 0.762 45.888 45.100 0.042 0.000 0.776 903 G HN 0.557 nan 8.290 nan 0.000 0.552 904 W N 0.195 121.452 121.300 -0.072 0.000 2.358 904 W HA -0.097 4.560 4.660 -0.004 0.000 0.303 904 W C 2.692 179.157 176.519 -0.090 0.000 1.208 904 W CA 1.346 58.647 57.345 -0.073 0.000 1.274 904 W CB -0.615 28.808 29.460 -0.061 0.000 1.138 904 W HN 0.217 nan 8.180 nan 0.000 0.515 905 c N 0.514 119.203 118.600 0.148 0.000 2.422 905 c HA -0.180 4.388 4.570 -0.004 0.000 0.279 905 c C 3.137 177.038 174.090 -0.314 0.000 1.305 905 c CA 2.141 58.498 56.329 0.046 0.000 1.757 905 c CB -1.654 40.966 42.510 0.183 0.000 1.962 905 c HN 0.486 nan 8.230 nan 0.000 0.499 906 S N 0.175 115.488 115.700 -0.644 0.000 2.474 906 S HA -0.108 4.360 4.470 -0.004 0.000 0.235 906 S C 1.737 175.987 174.600 -0.584 0.000 0.997 906 S CA 0.862 58.357 58.200 -1.175 0.000 0.949 906 S CB -0.681 61.974 63.200 -0.908 0.000 0.766 906 S HN 0.738 nan 8.310 nan 0.000 0.517 907 R N 0.188 120.436 120.500 -0.420 0.000 2.285 907 R HA 0.233 4.571 4.340 -0.004 0.000 0.213 907 R C 0.350 176.472 176.300 -0.296 0.000 1.068 907 R CA 0.582 56.478 56.100 -0.340 0.000 1.004 907 R CB -0.653 29.398 30.300 -0.416 0.000 0.873 907 R HN 0.401 nan 8.270 nan 0.000 0.467 908 L N 1.213 122.268 121.223 -0.281 0.000 3.601 908 L HA -0.239 4.099 4.340 -0.004 0.000 0.469 908 L C -0.817 175.859 176.870 -0.323 0.000 1.294 908 L CA 0.992 55.719 54.840 -0.189 0.000 0.829 908 L CB -0.589 41.427 42.059 -0.073 0.000 1.628 908 L HN 0.164 nan 8.230 nan 0.000 0.868 909 R N 0.597 120.773 120.500 -0.541 0.000 2.835 909 R HA 0.313 4.650 4.340 -0.004 0.000 0.290 909 R C -1.681 173.842 176.300 -1.295 0.000 1.410 909 R CA -1.124 54.365 56.100 -1.018 0.000 1.590 909 R CB 0.438 30.253 30.300 -0.809 0.000 1.288 909 R HN 0.169 nan 8.270 nan 0.000 0.637 910 P HA -0.134 nan 4.420 nan 0.000 0.230 910 P C 0.413 177.135 177.300 -0.964 0.000 1.158 910 P CA 0.856 63.044 63.100 -1.519 0.000 0.769 910 P CB -0.016 31.323 31.700 -0.601 0.000 0.807 911 Y N -1.827 118.001 120.300 -0.786 0.000 2.616 911 Y HA 0.117 4.665 4.550 -0.004 0.000 0.296 911 Y C 1.168 176.776 175.900 -0.486 0.000 1.154 911 Y CA 0.193 57.671 58.100 -1.037 0.000 1.325 911 Y CB -1.524 36.115 38.460 -1.368 0.000 1.007 911 Y HN -0.118 nan 8.280 nan 0.000 0.542 912 D N -0.993 119.196 120.400 -0.351 0.000 2.349 912 D HA 0.001 4.639 4.640 -0.004 0.000 0.214 912 D C -0.144 176.310 176.300 0.257 0.000 1.063 912 D CA 0.144 54.140 54.000 -0.007 0.000 0.847 912 D CB -0.084 40.725 40.800 0.015 0.000 0.933 912 D HN 0.203 nan 8.370 nan 0.000 0.513 913 Y N 0.514 120.833 120.300 0.031 0.000 2.336 913 Y HA 0.077 4.625 4.550 -0.004 0.000 0.331 913 Y C 1.928 177.857 175.900 0.049 0.000 1.211 913 Y CA -1.049 57.126 58.100 0.125 0.000 1.346 913 Y CB 0.193 38.741 38.460 0.147 0.000 1.271 913 Y HN -0.022 nan 8.280 nan 0.000 0.538 914 H N 1.856 120.943 119.070 0.028 0.000 2.265 914 H HA -0.143 4.410 4.556 -0.004 0.000 0.295 914 H C -0.582 174.562 175.328 -0.307 0.000 1.084 914 H CA 1.849 57.746 56.048 -0.251 0.000 1.261 914 H CB -0.215 29.210 29.762 -0.562 0.000 1.360 914 H HN 0.565 nan 8.280 nan 0.000 0.487 915 Y N -0.022 120.254 120.300 -0.039 0.000 2.323 915 Y HA 0.425 4.972 4.550 -0.004 0.000 0.331 915 Y C 0.557 176.410 175.900 -0.077 0.000 1.092 915 Y CA -0.626 57.375 58.100 -0.165 0.000 1.150 915 Y CB 1.151 39.438 38.460 -0.288 0.000 1.200 915 Y HN 0.076 nan 8.280 nan 0.000 0.472 916 R N 1.221 121.772 120.500 0.085 0.000 2.604 916 R HA 0.540 4.878 4.340 -0.004 0.000 0.281 916 R C -0.222 176.115 176.300 0.061 0.000 1.020 916 R CA -0.614 55.536 56.100 0.084 0.000 0.899 916 R CB 1.541 31.899 30.300 0.095 0.000 1.205 916 R HN 0.916 nan 8.270 nan 0.000 0.450 917 G N 0.747 109.582 108.800 0.060 0.000 2.553 917 G HA2 0.032 3.990 3.960 -0.004 0.000 0.278 917 G HA3 0.032 3.990 3.960 -0.004 0.000 0.278 917 G C 0.257 175.248 174.900 0.152 0.000 1.349 917 G CA -0.265 44.867 45.100 0.054 0.000 1.037 917 G HN 0.615 nan 8.290 nan 0.000 0.508 918 Q N -0.421 119.442 119.800 0.105 0.000 2.389 918 Q HA 0.195 4.533 4.340 -0.004 0.000 0.204 918 Q C 1.209 177.267 176.000 0.098 0.000 0.944 918 Q CA 0.812 56.695 55.803 0.134 0.000 0.908 918 Q CB 0.412 29.190 28.738 0.065 0.000 1.002 918 Q HN 1.056 nan 8.270 nan 0.000 0.493 919 G N 0.989 109.771 108.800 -0.031 0.000 2.692 919 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.686 919 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.686 919 G C -0.776 174.000 174.900 -0.208 0.000 1.243 919 G CA -0.109 44.755 45.100 -0.394 0.000 0.782 919 G HN 0.104 nan 8.290 nan 0.000 0.625 920 T N -0.064 114.392 114.554 -0.163 0.000 2.916 920 T HA 0.582 4.930 4.350 -0.004 0.000 0.298 920 T C -0.094 174.586 174.700 -0.033 0.000 1.031 920 T CA -0.128 61.940 62.100 -0.054 0.000 0.993 920 T CB 1.723 70.599 68.868 0.013 0.000 1.045 920 T HN 1.072 nan 8.240 nan 0.000 0.454 921 Q N 2.874 122.658 119.800 -0.028 0.000 2.314 921 Q HA 0.539 4.877 4.340 -0.004 0.000 0.258 921 Q C -1.294 174.714 176.000 0.013 0.000 0.954 921 Q CA -0.121 55.685 55.803 0.005 0.000 0.890 921 Q CB 0.876 29.611 28.738 -0.005 0.000 1.210 921 Q HN 0.499 nan 8.270 nan 0.000 0.410 922 V N 4.634 124.590 119.914 0.070 0.000 2.376 922 V HA 0.436 4.554 4.120 -0.004 0.000 0.287 922 V C -0.748 175.375 176.094 0.049 0.000 1.015 922 V CA -0.584 61.722 62.300 0.011 0.000 0.834 922 V CB 1.868 33.643 31.823 -0.080 0.000 1.001 922 V HN 0.901 nan 8.190 nan 0.000 0.428 923 T N 4.723 119.284 114.554 0.011 0.000 2.786 923 T HA 0.555 4.902 4.350 -0.004 0.000 0.283 923 T C -0.396 174.311 174.700 0.011 0.000 0.992 923 T CA -0.385 61.728 62.100 0.022 0.000 0.954 923 T CB 1.612 70.488 68.868 0.013 0.000 0.934 923 T HN 0.285 nan 8.240 nan 0.000 0.440 924 V N 4.060 123.989 119.914 0.025 0.000 2.384 924 V HA 0.523 4.640 4.120 -0.004 0.000 0.287 924 V C 0.157 176.261 176.094 0.017 0.000 1.020 924 V CA -0.860 61.451 62.300 0.018 0.000 0.850 924 V CB 1.428 33.271 31.823 0.032 0.000 0.987 924 V HN 1.039 nan 8.190 nan 0.000 0.436 925 S N 3.046 118.751 115.700 0.008 0.000 2.475 925 S HA 0.613 5.081 4.470 -0.004 0.000 0.298 925 S C -0.026 174.579 174.600 0.007 0.000 1.119 925 S CA -0.577 57.628 58.200 0.008 0.000 1.085 925 S CB 1.725 64.928 63.200 0.004 0.000 1.028 925 S HN 0.567 nan 8.310 nan 0.000 0.489 926 S N 0.000 115.705 115.700 0.009 0.000 2.498 926 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 926 S CA 0.000 58.204 58.200 0.007 0.000 1.107 926 S CB 0.000 63.205 63.200 0.009 0.000 0.593 926 S HN 0.000 nan 8.310 nan 0.000 0.517