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 1s32_1_C DATA FIRST_RESID 812 DATA SEQUENCE AKAKTRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL AAVLEYLTAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAVRNDE ELNKLLGRVT IAQGGVLPNI DATA SEQUENCE QSVLLPK 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 812 A HA 0.000 nan 4.320 nan 0.000 0.244 812 A C 0.000 177.586 177.584 0.004 0.000 1.274 812 A CA 0.000 52.039 52.037 0.003 0.000 0.836 812 A CB 0.000 19.002 19.000 0.003 0.000 0.831 813 K N -1.531 118.871 120.400 0.004 0.000 4.418 813 K HA -0.027 4.293 4.320 -0.000 0.000 0.285 813 K C -0.223 176.381 176.600 0.006 0.000 0.874 813 K CA 1.390 57.680 56.287 0.005 0.000 0.844 813 K CB -2.655 29.848 32.500 0.005 0.000 1.691 813 K HN 1.898 nan 8.250 nan 0.000 0.433 814 A N 2.824 125.647 122.820 0.006 0.000 2.316 814 A HA 0.423 4.743 4.320 -0.000 0.000 0.311 814 A C -0.189 177.400 177.584 0.008 0.000 1.339 814 A CA -0.650 51.391 52.037 0.007 0.000 0.960 814 A CB 0.405 19.409 19.000 0.005 0.000 1.152 814 A HN 0.463 nan 8.150 nan 0.000 0.547 815 K N 1.824 122.230 120.400 0.010 0.000 2.130 815 K HA 0.405 4.725 4.320 -0.000 0.000 0.268 815 K C 0.470 177.079 176.600 0.016 0.000 0.983 815 K CA -0.338 55.956 56.287 0.012 0.000 0.893 815 K CB 1.235 33.742 32.500 0.013 0.000 1.066 815 K HN 0.779 nan 8.250 nan 0.000 0.450 816 T N -0.190 114.374 114.554 0.017 0.000 2.932 816 T HA 0.044 4.394 4.350 -0.000 0.000 0.312 816 T C 1.126 175.843 174.700 0.028 0.000 1.071 816 T CA -0.265 61.847 62.100 0.021 0.000 1.128 816 T CB 0.729 69.610 68.868 0.021 0.000 0.984 816 T HN 0.537 nan 8.240 nan 0.000 0.549 817 R N 1.616 122.138 120.500 0.036 0.000 2.159 817 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 817 R C 2.727 179.054 176.300 0.045 0.000 1.131 817 R CA 1.336 57.462 56.100 0.044 0.000 0.982 817 R CB -0.482 29.855 30.300 0.061 0.000 0.868 817 R HN 0.689 nan 8.270 nan 0.000 0.453 818 S N 0.690 116.418 115.700 0.047 0.000 2.355 818 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 818 S C 2.170 176.794 174.600 0.040 0.000 1.031 818 S CA 1.669 59.901 58.200 0.052 0.000 0.993 818 S CB -0.192 63.042 63.200 0.058 0.000 0.859 818 S HN 0.507 nan 8.310 nan 0.000 0.453 819 S N 2.229 117.948 115.700 0.032 0.000 2.370 819 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 819 S C 1.697 176.309 174.600 0.021 0.000 1.033 819 S CA 0.963 59.178 58.200 0.025 0.000 1.011 819 S CB -0.466 62.746 63.200 0.020 0.000 0.852 819 S HN 0.353 nan 8.310 nan 0.000 0.457 820 R N 1.190 121.703 120.500 0.022 0.000 2.341 820 R HA 0.208 4.548 4.340 -0.000 0.000 0.213 820 R C 1.781 178.092 176.300 0.018 0.000 1.082 820 R CA 0.854 56.966 56.100 0.020 0.000 1.017 820 R CB -0.300 30.014 30.300 0.023 0.000 0.860 820 R HN 0.636 nan 8.270 nan 0.000 0.473 821 A N -1.115 121.717 122.820 0.020 0.000 2.456 821 A HA 0.341 4.661 4.320 -0.000 0.000 0.237 821 A C 1.138 178.725 177.584 0.006 0.000 1.217 821 A CA 0.355 52.400 52.037 0.013 0.000 0.962 821 A CB 0.541 19.553 19.000 0.020 0.000 1.079 821 A HN 0.257 nan 8.150 nan 0.000 0.536 822 G N -0.186 108.622 108.800 0.013 0.000 2.198 822 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.257 822 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.257 822 G C -0.097 174.814 174.900 0.019 0.000 1.042 822 G CA 0.608 45.715 45.100 0.011 0.000 0.791 822 G HN 0.495 nan 8.290 nan 0.000 0.502 823 L N -1.169 120.075 121.223 0.036 0.000 2.319 823 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 823 L C 1.250 178.177 176.870 0.095 0.000 1.011 823 L CA -1.303 53.574 54.840 0.062 0.000 0.818 823 L CB 1.466 43.569 42.059 0.073 0.000 1.316 823 L HN -0.047 nan 8.230 nan 0.000 0.432 824 Q N 0.432 120.321 119.800 0.149 0.000 2.259 824 Q HA 0.201 4.541 4.340 -0.000 0.000 0.201 824 Q C -0.050 176.090 176.000 0.235 0.000 0.938 824 Q CA 0.624 56.532 55.803 0.175 0.000 0.872 824 Q CB 0.183 29.046 28.738 0.209 0.000 0.971 824 Q HN 0.328 nan 8.270 nan 0.000 0.494 825 F N 3.595 123.553 119.950 0.014 0.000 2.518 825 F HA 0.116 4.643 4.527 -0.000 0.000 0.359 825 F C -1.590 174.222 175.800 0.021 0.000 1.118 825 F CA -2.443 55.567 58.000 0.017 0.000 1.287 825 F CB 0.148 39.160 39.000 0.020 0.000 1.132 825 F HN -0.066 nan 8.300 nan 0.000 0.587 826 P HA 0.033 nan 4.420 nan 0.000 0.267 826 P C 0.665 178.015 177.300 0.083 0.000 1.328 826 P CA 0.240 63.362 63.100 0.037 0.000 0.990 826 P CB 0.677 32.360 31.700 -0.029 0.000 1.168 827 V N 4.367 124.338 119.914 0.095 0.000 2.343 827 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 827 V C 2.774 178.939 176.094 0.119 0.000 1.051 827 V CA 2.713 65.076 62.300 0.106 0.000 1.036 827 V CB -1.506 30.374 31.823 0.094 0.000 0.654 827 V HN 0.570 nan 8.190 nan 0.000 0.451 828 G N -0.258 108.596 108.800 0.090 0.000 2.440 828 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 828 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 828 G C 1.695 176.643 174.900 0.080 0.000 1.154 828 G CA 1.087 46.235 45.100 0.081 0.000 0.767 828 G HN 0.462 nan 8.290 nan 0.000 0.552 829 R N -0.178 120.359 120.500 0.062 0.000 2.066 829 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 829 R C 2.614 178.966 176.300 0.087 0.000 1.131 829 R CA 1.358 57.490 56.100 0.053 0.000 0.955 829 R CB -0.582 29.731 30.300 0.022 0.000 0.851 829 R HN 0.190 nan 8.270 nan 0.000 0.432 830 V N 0.724 120.700 119.914 0.104 0.000 2.407 830 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 830 V C 2.360 178.542 176.094 0.146 0.000 1.055 830 V CA 2.146 64.514 62.300 0.113 0.000 1.049 830 V CB -0.813 31.078 31.823 0.113 0.000 0.662 830 V HN 0.514 nan 8.190 nan 0.000 0.455 831 H N 0.815 119.915 119.070 0.049 0.000 2.353 831 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 831 H C 2.465 177.825 175.328 0.052 0.000 1.090 831 H CA 2.321 58.397 56.048 0.047 0.000 1.327 831 H CB -0.130 29.656 29.762 0.040 0.000 1.383 831 H HN 0.325 nan 8.280 nan 0.000 0.508 832 R N 0.090 120.717 120.500 0.212 0.000 2.066 832 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 832 R C 2.670 179.051 176.300 0.135 0.000 1.131 832 R CA 1.295 57.464 56.100 0.114 0.000 0.955 832 R CB -0.217 30.110 30.300 0.044 0.000 0.851 832 R HN 0.315 nan 8.270 nan 0.000 0.432 833 L N 0.777 122.080 121.223 0.133 0.000 2.083 833 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 833 L C 2.457 179.456 176.870 0.215 0.000 1.083 833 L CA 1.040 55.966 54.840 0.144 0.000 0.752 833 L CB -0.352 41.779 42.059 0.121 0.000 0.899 833 L HN 0.288 nan 8.230 nan 0.000 0.433 834 L N -0.734 120.609 121.223 0.201 0.000 2.083 834 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 834 L C 2.858 179.910 176.870 0.303 0.000 1.083 834 L CA 1.238 56.223 54.840 0.242 0.000 0.752 834 L CB -0.393 41.723 42.059 0.095 0.000 0.899 834 L HN 0.225 nan 8.230 nan 0.000 0.433 835 R N 0.486 121.120 120.500 0.225 0.000 2.062 835 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 835 R C 2.307 178.668 176.300 0.102 0.000 1.128 835 R CA 1.507 57.706 56.100 0.164 0.000 0.960 835 R CB -0.248 30.139 30.300 0.145 0.000 0.855 835 R HN 0.419 nan 8.270 nan 0.000 0.432 836 K N -0.017 120.438 120.400 0.091 0.000 2.283 836 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 836 K C 1.790 178.385 176.600 -0.008 0.000 1.048 836 K CA 1.562 57.873 56.287 0.040 0.000 0.948 836 K CB -0.082 32.444 32.500 0.043 0.000 0.742 836 K HN 0.149 nan 8.250 nan 0.000 0.458 837 G N 1.300 110.107 108.800 0.012 0.000 2.744 837 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.211 837 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.211 837 G C -0.309 174.236 174.900 -0.592 0.000 1.143 837 G CA 0.039 44.975 45.100 -0.273 0.000 0.788 837 G HN 0.565 nan 8.290 nan 0.000 0.534 838 N N -1.452 117.097 118.700 -0.253 0.000 2.696 838 N HA -0.219 4.521 4.740 -0.000 0.000 0.256 838 N C 0.291 175.641 175.510 -0.267 0.000 1.031 838 N CA 0.364 53.299 53.050 -0.192 0.000 0.730 838 N CB -1.176 37.212 38.487 -0.165 0.000 0.894 838 N HN 0.532 nan 8.380 nan 0.000 0.544 839 Y N -0.781 119.528 120.300 0.014 0.000 2.448 839 Y HA 0.362 4.912 4.550 -0.000 0.000 0.289 839 Y C 1.444 177.346 175.900 0.003 0.000 1.114 839 Y CA 0.874 58.979 58.100 0.008 0.000 1.235 839 Y CB 0.519 38.983 38.460 0.006 0.000 1.045 839 Y HN 0.435 nan 8.280 nan 0.000 0.554 840 A N -0.962 121.937 122.820 0.132 0.000 2.586 840 A HA 0.418 4.738 4.320 -0.000 0.000 0.290 840 A C 0.248 177.865 177.584 0.054 0.000 1.086 840 A CA -0.639 51.444 52.037 0.076 0.000 0.665 840 A CB 0.726 19.768 19.000 0.071 0.000 1.279 840 A HN -0.067 nan 8.150 nan 0.000 0.423 841 E N 0.114 120.336 120.200 0.037 0.000 2.106 841 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 841 E C 0.301 176.925 176.600 0.041 0.000 0.984 841 E CA 1.188 57.607 56.400 0.031 0.000 0.806 841 E CB 0.030 29.743 29.700 0.022 0.000 0.750 841 E HN 0.505 nan 8.360 nan 0.000 0.458 842 R N -0.789 119.735 120.500 0.041 0.000 2.795 842 R HA 0.564 4.904 4.340 -0.000 0.000 0.275 842 R C -1.101 175.222 176.300 0.038 0.000 0.981 842 R CA -0.623 55.504 56.100 0.045 0.000 0.917 842 R CB 2.624 32.944 30.300 0.032 0.000 1.202 842 R HN -0.222 nan 8.270 nan 0.000 0.469 843 V N 1.429 121.366 119.914 0.038 0.000 2.443 843 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 843 V C 0.368 176.428 176.094 -0.057 0.000 1.021 843 V CA -0.889 61.396 62.300 -0.024 0.000 0.848 843 V CB 1.752 33.539 31.823 -0.061 0.000 0.998 843 V HN 0.955 nan 8.190 nan 0.000 0.424 844 G N 2.780 111.542 108.800 -0.064 0.000 2.594 844 G HA2 0.407 4.367 3.960 -0.000 0.000 0.243 844 G HA3 0.407 4.367 3.960 -0.000 0.000 0.243 844 G C 1.103 175.949 174.900 -0.090 0.000 1.229 844 G CA 0.257 45.328 45.100 -0.049 0.000 0.843 844 G HN 1.053 nan 8.290 nan 0.000 0.578 845 A N 1.073 123.875 122.820 -0.030 0.000 1.972 845 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 845 A C 2.511 180.082 177.584 -0.021 0.000 1.169 845 A CA 2.172 54.202 52.037 -0.011 0.000 0.635 845 A CB -0.628 18.396 19.000 0.041 0.000 0.810 845 A HN 1.046 nan 8.150 nan 0.000 0.446 846 G N -1.102 107.692 108.800 -0.009 0.000 2.572 846 G HA2 0.190 4.150 3.960 -0.000 0.000 0.216 846 G HA3 0.190 4.150 3.960 -0.000 0.000 0.216 846 G C 1.552 176.467 174.900 0.025 0.000 1.133 846 G CA 1.091 46.205 45.100 0.023 0.000 0.791 846 G HN 0.700 nan 8.290 nan 0.000 0.538 847 A N 2.212 125.005 122.820 -0.044 0.000 1.851 847 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 847 A C 0.985 178.552 177.584 -0.028 0.000 1.195 847 A CA 1.945 53.945 52.037 -0.062 0.000 0.622 847 A CB -1.174 17.755 19.000 -0.119 0.000 0.831 847 A HN 0.385 nan 8.150 nan 0.000 0.444 848 P HA -0.054 nan 4.420 nan 0.000 0.221 848 P C 1.519 178.849 177.300 0.050 0.000 1.150 848 P CA 1.227 64.314 63.100 -0.021 0.000 0.800 848 P CB -0.123 31.542 31.700 -0.059 0.000 0.787 849 V N -0.854 119.093 119.914 0.055 0.000 2.323 849 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 849 V C 2.597 178.738 176.094 0.077 0.000 1.041 849 V CA 1.557 63.896 62.300 0.065 0.000 1.025 849 V CB -1.407 30.447 31.823 0.053 0.000 0.656 849 V HN -0.018 nan 8.190 nan 0.000 0.451 850 Y N -0.075 120.211 120.300 -0.023 0.000 2.145 850 Y HA -0.269 4.280 4.550 -0.000 0.000 0.286 850 Y C 2.348 178.231 175.900 -0.029 0.000 1.145 850 Y CA 1.892 59.974 58.100 -0.031 0.000 1.148 850 Y CB -0.029 38.407 38.460 -0.040 0.000 0.981 850 Y HN 0.215 nan 8.280 nan 0.000 0.507 851 L N 0.437 121.794 121.223 0.224 0.000 2.046 851 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 851 L C 2.429 179.351 176.870 0.087 0.000 1.077 851 L CA 2.129 57.048 54.840 0.132 0.000 0.747 851 L CB -1.311 40.782 42.059 0.057 0.000 0.896 851 L HN 0.248 nan 8.230 nan 0.000 0.432 852 A N -0.593 122.282 122.820 0.092 0.000 1.933 852 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 852 A C 2.446 180.036 177.584 0.010 0.000 1.175 852 A CA 1.821 53.931 52.037 0.120 0.000 0.628 852 A CB -1.109 17.986 19.000 0.158 0.000 0.814 852 A HN 0.579 nan 8.150 nan 0.000 0.444 853 A N -0.631 122.172 122.820 -0.028 0.000 1.902 853 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 853 A C 2.225 179.742 177.584 -0.112 0.000 1.181 853 A CA 1.776 53.751 52.037 -0.104 0.000 0.623 853 A CB -0.872 18.021 19.000 -0.179 0.000 0.818 853 A HN 0.384 nan 8.150 nan 0.000 0.443 854 V N 0.134 120.010 119.914 -0.064 0.000 2.358 854 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 854 V C 2.556 178.631 176.094 -0.030 0.000 1.047 854 V CA 1.835 64.138 62.300 0.006 0.000 1.035 854 V CB -0.727 31.142 31.823 0.077 0.000 0.658 854 V HN 0.559 nan 8.190 nan 0.000 0.452 855 L N -0.145 121.012 121.223 -0.110 0.000 2.046 855 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 855 L C 2.597 179.084 176.870 -0.639 0.000 1.077 855 L CA 2.054 56.766 54.840 -0.212 0.000 0.747 855 L CB -0.591 41.449 42.059 -0.033 0.000 0.896 855 L HN 0.429 nan 8.230 nan 0.000 0.432 856 E N -0.225 119.407 120.200 -0.946 0.000 2.077 856 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 856 E C 2.222 178.551 176.600 -0.453 0.000 0.989 856 E CA 1.416 57.125 56.400 -1.151 0.000 0.800 856 E CB -0.182 29.106 29.700 -0.686 0.000 0.746 856 E HN 0.473 nan 8.360 nan 0.000 0.452 857 Y N 1.115 121.216 120.300 -0.331 0.000 2.200 857 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 857 Y C 1.853 177.660 175.900 -0.154 0.000 1.137 857 Y CA 1.545 59.528 58.100 -0.195 0.000 1.163 857 Y CB -0.260 38.109 38.460 -0.151 0.000 0.988 857 Y HN 0.019 nan 8.280 nan 0.000 0.518 858 L N -0.657 120.347 121.223 -0.365 0.000 2.083 858 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 858 L C 2.350 179.036 176.870 -0.308 0.000 1.083 858 L CA 1.763 56.371 54.840 -0.387 0.000 0.752 858 L CB -0.937 41.038 42.059 -0.141 0.000 0.899 858 L HN 0.213 nan 8.230 nan 0.000 0.433 859 T N -0.032 114.374 114.554 -0.247 0.000 2.708 859 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 859 T C 2.048 176.665 174.700 -0.139 0.000 1.037 859 T CA 1.367 63.389 62.100 -0.131 0.000 1.146 859 T CB -0.248 68.586 68.868 -0.057 0.000 0.865 859 T HN 0.453 nan 8.240 nan 0.000 0.435 860 A N 1.439 124.140 122.820 -0.197 0.000 1.883 860 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 860 A C 2.209 179.679 177.584 -0.190 0.000 1.186 860 A CA 2.124 54.068 52.037 -0.155 0.000 0.624 860 A CB -0.683 18.232 19.000 -0.142 0.000 0.822 860 A HN 0.482 nan 8.150 nan 0.000 0.444 861 E N 0.033 120.030 120.200 -0.338 0.000 2.058 861 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 861 E C 1.765 178.267 176.600 -0.164 0.000 0.997 861 E CA 1.581 57.802 56.400 -0.299 0.000 0.801 861 E CB -0.360 29.049 29.700 -0.484 0.000 0.746 861 E HN 0.604 nan 8.360 nan 0.000 0.450 862 I N -0.344 120.139 120.570 -0.145 0.000 2.353 862 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 862 I C 1.873 177.962 176.117 -0.048 0.000 1.119 862 I CA 0.742 61.996 61.300 -0.077 0.000 1.417 862 I CB 0.066 38.032 38.000 -0.057 0.000 1.078 862 I HN 0.179 nan 8.210 nan 0.000 0.421 863 L N 0.538 121.732 121.223 -0.049 0.000 2.141 863 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 863 L C 2.466 179.318 176.870 -0.030 0.000 1.094 863 L CA 1.210 56.036 54.840 -0.024 0.000 0.763 863 L CB -0.580 41.472 42.059 -0.012 0.000 0.908 863 L HN 0.290 nan 8.230 nan 0.000 0.437 864 E N 1.044 121.217 120.200 -0.046 0.000 2.031 864 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 864 E C 2.166 178.745 176.600 -0.035 0.000 0.994 864 E CA 1.536 57.912 56.400 -0.040 0.000 0.800 864 E CB -0.294 29.377 29.700 -0.048 0.000 0.752 864 E HN 0.365 nan 8.360 nan 0.000 0.447 865 L N -0.052 121.149 121.223 -0.037 0.000 2.083 865 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 865 L C 2.572 179.431 176.870 -0.018 0.000 1.083 865 L CA 1.081 55.905 54.840 -0.026 0.000 0.752 865 L CB -0.609 41.435 42.059 -0.025 0.000 0.899 865 L HN 0.244 nan 8.230 nan 0.000 0.433 866 A N 0.409 123.222 122.820 -0.011 0.000 1.898 866 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 866 A C 2.429 179.991 177.584 -0.036 0.000 1.181 866 A CA 1.519 53.563 52.037 0.011 0.000 0.620 866 A CB -1.195 17.827 19.000 0.037 0.000 0.819 866 A HN 0.414 nan 8.150 nan 0.000 0.442 867 G N 0.130 108.904 108.800 -0.043 0.000 2.422 867 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 867 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 867 G C 1.369 176.211 174.900 -0.096 0.000 1.146 867 G CA 1.159 46.216 45.100 -0.071 0.000 0.769 867 G HN 0.524 nan 8.290 nan 0.000 0.547 868 N N 1.235 119.895 118.700 -0.067 0.000 2.166 868 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 868 N C 2.441 177.901 175.510 -0.083 0.000 1.019 868 N CA 1.253 54.266 53.050 -0.063 0.000 0.856 868 N CB -0.525 37.940 38.487 -0.038 0.000 0.993 868 N HN 0.319 nan 8.380 nan 0.000 0.426 869 A N 0.840 123.610 122.820 -0.084 0.000 1.898 869 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 869 A C 2.345 179.781 177.584 -0.247 0.000 1.181 869 A CA 1.804 53.795 52.037 -0.076 0.000 0.620 869 A CB -0.844 18.169 19.000 0.021 0.000 0.819 869 A HN 0.301 nan 8.150 nan 0.000 0.442 870 A N -0.115 122.400 122.820 -0.508 0.000 1.865 870 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 870 A C 2.259 179.637 177.584 -0.342 0.000 1.191 870 A CA 1.886 53.403 52.037 -0.866 0.000 0.623 870 A CB -0.572 18.031 19.000 -0.662 0.000 0.826 870 A HN 0.557 nan 8.150 nan 0.000 0.444 871 R N -0.397 119.984 120.500 -0.199 0.000 2.091 871 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 871 R C 1.495 177.748 176.300 -0.078 0.000 1.136 871 R CA 1.971 58.007 56.100 -0.107 0.000 0.959 871 R CB -0.440 29.816 30.300 -0.074 0.000 0.856 871 R HN 0.465 nan 8.270 nan 0.000 0.437 872 D N 0.348 120.703 120.400 -0.075 0.000 2.158 872 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 872 D C 0.772 177.060 176.300 -0.021 0.000 0.995 872 D CA 1.100 55.077 54.000 -0.038 0.000 0.846 872 D CB -0.292 40.493 40.800 -0.025 0.000 0.941 872 D HN 0.334 nan 8.370 nan 0.000 0.456 873 N N 0.668 119.353 118.700 -0.026 0.000 2.313 873 N HA 0.020 4.760 4.740 -0.000 0.000 0.207 873 N C -0.172 175.347 175.510 0.016 0.000 1.141 873 N CA 0.035 53.100 53.050 0.025 0.000 0.830 873 N CB 0.561 39.118 38.487 0.116 0.000 1.008 873 N HN 0.214 nan 8.380 nan 0.000 0.481 874 K N 0.077 120.469 120.400 -0.014 0.000 3.069 874 K HA -0.161 4.159 4.320 -0.000 0.000 0.267 874 K C -0.504 176.093 176.600 -0.005 0.000 1.082 874 K CA 0.898 57.178 56.287 -0.010 0.000 0.782 874 K CB -0.698 31.803 32.500 0.002 0.000 1.230 874 K HN 0.137 nan 8.250 nan 0.000 0.488 875 K N -0.463 119.922 120.400 -0.024 0.000 2.208 875 K HA 0.279 4.599 4.320 -0.000 0.000 0.247 875 K C 0.950 177.528 176.600 -0.036 0.000 0.953 875 K CA -0.582 55.705 56.287 -0.001 0.000 0.837 875 K CB 1.734 34.280 32.500 0.077 0.000 1.131 875 K HN -0.119 nan 8.250 nan 0.000 0.431 876 T N 0.433 114.984 114.554 -0.005 0.000 3.015 876 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 876 T C 0.397 175.097 174.700 0.001 0.000 1.057 876 T CA 0.465 62.558 62.100 -0.011 0.000 1.066 876 T CB 0.245 69.112 68.868 -0.002 0.000 0.959 876 T HN 0.294 nan 8.240 nan 0.000 0.488 877 R N 1.378 121.898 120.500 0.034 0.000 2.338 877 R HA 0.481 4.821 4.340 -0.000 0.000 0.317 877 R C -0.949 175.430 176.300 0.132 0.000 0.968 877 R CA -0.522 55.613 56.100 0.059 0.000 0.849 877 R CB 0.576 30.910 30.300 0.057 0.000 1.128 877 R HN 0.227 nan 8.270 nan 0.000 0.448 878 I N 6.974 127.617 120.570 0.123 0.000 2.533 878 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 878 I C 0.650 176.893 176.117 0.209 0.000 1.109 878 I CA 0.135 61.582 61.300 0.245 0.000 1.412 878 I CB 0.530 38.600 38.000 0.118 0.000 1.396 878 I HN 0.547 nan 8.210 nan 0.000 0.543 879 I N 4.230 124.925 120.570 0.208 0.000 3.133 879 I HA 0.511 4.681 4.170 -0.000 0.000 0.311 879 I C -2.237 173.829 176.117 -0.085 0.000 1.072 879 I CA -2.392 58.885 61.300 -0.039 0.000 1.015 879 I CB 1.086 38.995 38.000 -0.153 0.000 1.233 879 I HN 0.215 nan 8.210 nan 0.000 0.473 880 P HA -0.190 nan 4.420 nan 0.000 0.216 880 P C 1.445 178.696 177.300 -0.082 0.000 1.153 880 P CA 1.486 64.553 63.100 -0.056 0.000 0.858 880 P CB -0.039 31.633 31.700 -0.046 0.000 0.789 881 R N -0.398 120.002 120.500 -0.165 0.000 2.103 881 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 881 R C 2.054 178.289 176.300 -0.108 0.000 1.142 881 R CA 1.949 57.949 56.100 -0.166 0.000 0.960 881 R CB -1.578 28.572 30.300 -0.251 0.000 0.858 881 R HN 0.371 nan 8.270 nan 0.000 0.439 882 H N -0.739 118.329 119.070 -0.002 0.000 2.389 882 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 882 H C 1.927 177.252 175.328 -0.005 0.000 1.081 882 H CA 1.350 57.396 56.048 -0.004 0.000 1.345 882 H CB 0.016 29.776 29.762 -0.003 0.000 1.393 882 H HN 0.109 nan 8.280 nan 0.000 0.520 883 L N 0.359 121.638 121.223 0.093 0.000 2.046 883 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 883 L C 2.655 179.542 176.870 0.030 0.000 1.077 883 L CA 1.276 56.146 54.840 0.050 0.000 0.747 883 L CB -0.272 41.804 42.059 0.029 0.000 0.896 883 L HN 0.279 nan 8.230 nan 0.000 0.432 884 Q N 0.589 120.400 119.800 0.017 0.000 2.079 884 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 884 Q C 2.186 178.196 176.000 0.018 0.000 0.974 884 Q CA 1.612 57.421 55.803 0.009 0.000 0.840 884 Q CB -0.283 28.453 28.738 -0.003 0.000 0.898 884 Q HN 0.430 nan 8.270 nan 0.000 0.430 885 L N 0.007 121.248 121.223 0.032 0.000 2.042 885 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 885 L C 2.478 179.366 176.870 0.030 0.000 1.076 885 L CA 1.171 56.033 54.840 0.037 0.000 0.749 885 L CB -0.808 41.291 42.059 0.066 0.000 0.893 885 L HN 0.394 nan 8.230 nan 0.000 0.432 886 A N -0.443 122.397 122.820 0.034 0.000 1.877 886 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 886 A C 2.325 179.913 177.584 0.006 0.000 1.186 886 A CA 1.798 53.845 52.037 0.017 0.000 0.620 886 A CB -0.836 18.174 19.000 0.015 0.000 0.822 886 A HN 0.180 nan 8.150 nan 0.000 0.443 887 V N 0.365 120.283 119.914 0.007 0.000 2.295 887 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 887 V C 2.679 178.775 176.094 0.003 0.000 1.049 887 V CA 2.045 64.346 62.300 0.002 0.000 1.024 887 V CB -0.774 31.050 31.823 0.002 0.000 0.648 887 V HN 0.459 nan 8.190 nan 0.000 0.447 888 R N 0.390 120.894 120.500 0.006 0.000 2.148 888 R HA 0.008 4.348 4.340 -0.000 0.000 0.223 888 R C 1.674 177.978 176.300 0.006 0.000 1.088 888 R CA 0.642 56.746 56.100 0.006 0.000 0.985 888 R CB -0.921 29.382 30.300 0.006 0.000 0.880 888 R HN 0.508 nan 8.270 nan 0.000 0.451 889 N N 1.095 119.799 118.700 0.007 0.000 2.398 889 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 889 N C -0.585 174.927 175.510 0.004 0.000 1.122 889 N CA 0.351 53.405 53.050 0.006 0.000 0.866 889 N CB 0.200 38.691 38.487 0.007 0.000 0.970 889 N HN 0.174 nan 8.380 nan 0.000 0.462 890 D N 0.269 120.670 120.400 0.002 0.000 2.414 890 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 890 D C 0.850 177.152 176.300 0.003 0.000 1.070 890 D CA -0.327 53.673 54.000 0.001 0.000 0.839 890 D CB 1.269 42.066 40.800 -0.004 0.000 1.079 890 D HN -0.080 nan 8.370 nan 0.000 0.521 891 E N 2.160 122.362 120.200 0.004 0.000 2.065 891 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 891 E C 1.069 177.673 176.600 0.007 0.000 1.016 891 E CA 1.478 57.882 56.400 0.006 0.000 0.818 891 E CB 0.236 29.940 29.700 0.007 0.000 0.749 891 E HN 0.660 nan 8.360 nan 0.000 0.453 892 E N 0.415 120.620 120.200 0.009 0.000 2.072 892 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 892 E C 2.322 178.927 176.600 0.009 0.000 0.982 892 E CA 0.560 56.967 56.400 0.012 0.000 0.803 892 E CB -0.048 29.665 29.700 0.021 0.000 0.755 892 E HN 0.231 nan 8.360 nan 0.000 0.453 893 L N 1.207 122.431 121.223 0.002 0.000 2.093 893 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 893 L C 2.401 179.272 176.870 0.001 0.000 1.085 893 L CA 0.953 55.791 54.840 -0.003 0.000 0.755 893 L CB -0.374 41.678 42.059 -0.013 0.000 0.904 893 L HN 0.163 nan 8.230 nan 0.000 0.435 894 N N 0.525 119.226 118.700 0.002 0.000 2.149 894 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 894 N C 1.770 177.284 175.510 0.006 0.000 1.019 894 N CA 1.432 54.484 53.050 0.004 0.000 0.857 894 N CB 0.039 38.529 38.487 0.004 0.000 0.997 894 N HN 0.021 nan 8.380 nan 0.000 0.426 895 K N 0.234 120.638 120.400 0.007 0.000 2.062 895 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 895 K C 1.847 178.453 176.600 0.009 0.000 1.051 895 K CA 0.745 57.037 56.287 0.008 0.000 0.941 895 K CB -0.809 31.696 32.500 0.009 0.000 0.719 895 K HN 0.249 nan 8.250 nan 0.000 0.440 896 L N 0.492 121.721 121.223 0.010 0.000 2.079 896 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 896 L C 1.138 178.014 176.870 0.010 0.000 1.081 896 L CA 1.758 56.604 54.840 0.011 0.000 0.752 896 L CB -0.162 41.903 42.059 0.011 0.000 0.896 896 L HN 0.231 nan 8.230 nan 0.000 0.433 897 L N -0.528 120.699 121.223 0.007 0.000 2.984 897 L HA 0.280 4.620 4.340 -0.000 0.000 0.246 897 L C 1.922 178.796 176.870 0.007 0.000 1.268 897 L CA 0.238 55.083 54.840 0.008 0.000 1.054 897 L CB -0.559 41.504 42.059 0.006 0.000 1.393 897 L HN 0.276 nan 8.230 nan 0.000 0.532 898 G N 0.304 109.108 108.800 0.008 0.000 2.470 898 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 898 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 898 G C 1.363 176.267 174.900 0.007 0.000 1.121 898 G CA 0.314 45.419 45.100 0.007 0.000 0.766 898 G HN 0.205 nan 8.290 nan 0.000 0.553 899 R N -0.147 120.358 120.500 0.008 0.000 2.700 899 R HA 0.379 4.719 4.340 -0.000 0.000 0.377 899 R C -0.809 175.496 176.300 0.009 0.000 1.130 899 R CA -0.232 55.873 56.100 0.008 0.000 1.055 899 R CB 0.433 30.739 30.300 0.009 0.000 1.387 899 R HN 0.180 nan 8.270 nan 0.000 0.580 900 V N 0.613 120.532 119.914 0.008 0.000 2.628 900 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 900 V C 0.062 176.160 176.094 0.006 0.000 1.045 900 V CA -0.511 61.794 62.300 0.008 0.000 0.905 900 V CB 2.463 34.292 31.823 0.010 0.000 0.997 900 V HN 0.088 nan 8.190 nan 0.000 0.436 901 T N 5.595 120.153 114.554 0.006 0.000 2.770 901 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 901 T C -0.241 174.461 174.700 0.003 0.000 0.988 901 T CA -0.098 62.004 62.100 0.003 0.000 0.957 901 T CB 0.761 69.631 68.868 0.003 0.000 0.930 901 T HN 0.374 nan 8.240 nan 0.000 0.443 902 I N 3.275 123.845 120.570 0.001 0.000 2.301 902 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 902 I C 0.980 177.094 176.117 -0.005 0.000 1.046 902 I CA -0.736 60.564 61.300 -0.001 0.000 1.282 902 I CB 0.802 38.801 38.000 -0.001 0.000 1.409 902 I HN 0.671 nan 8.210 nan 0.000 0.484 903 A N 6.173 128.990 122.820 -0.005 0.000 2.531 903 A HA 0.059 4.379 4.320 -0.000 0.000 0.236 903 A C 0.914 178.489 177.584 -0.015 0.000 1.062 903 A CA 0.073 52.105 52.037 -0.008 0.000 0.760 903 A CB 0.145 19.142 19.000 -0.005 0.000 0.995 903 A HN 0.824 nan 8.150 nan 0.000 0.501 904 Q N -0.016 119.773 119.800 -0.017 0.000 2.481 904 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 904 Q C 1.006 176.985 176.000 -0.035 0.000 1.157 904 Q CA 1.337 57.124 55.803 -0.026 0.000 0.935 904 Q CB -2.024 26.697 28.738 -0.029 0.000 1.338 904 Q HN 1.251 nan 8.270 nan 0.000 0.494 905 G N -0.982 107.802 108.800 -0.027 0.000 2.796 905 G HA2 0.363 4.323 3.960 -0.000 0.000 0.210 905 G HA3 0.363 4.323 3.960 -0.000 0.000 0.210 905 G C 0.908 175.793 174.900 -0.026 0.000 1.146 905 G CA 0.986 46.068 45.100 -0.029 0.000 0.779 905 G HN 0.884 nan 8.290 nan 0.000 0.535 906 G N -0.790 107.997 108.800 -0.020 0.000 2.601 906 G HA2 0.087 4.047 3.960 -0.000 0.000 0.261 906 G HA3 0.087 4.047 3.960 -0.000 0.000 0.261 906 G C 0.119 175.013 174.900 -0.010 0.000 1.289 906 G CA 0.917 46.007 45.100 -0.016 0.000 0.920 906 G HN 1.574 nan 8.290 nan 0.000 0.571 907 V N -3.041 116.870 119.914 -0.006 0.000 3.167 907 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 907 V C 0.542 176.636 176.094 0.000 0.000 1.207 907 V CA -1.281 61.018 62.300 -0.002 0.000 1.059 907 V CB 1.715 33.538 31.823 -0.001 0.000 1.079 907 V HN 1.106 nan 8.190 nan 0.000 0.446 908 L N 1.753 122.978 121.223 0.003 0.000 2.380 908 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 908 L C -2.111 174.761 176.870 0.004 0.000 1.138 908 L CA -1.319 53.524 54.840 0.005 0.000 0.832 908 L CB 0.821 42.883 42.059 0.006 0.000 1.124 908 L HN 0.538 nan 8.230 nan 0.000 0.454 909 P HA 0.101 nan 4.420 nan 0.000 0.267 909 P C -0.961 176.341 177.300 0.004 0.000 1.205 909 P CA 0.185 63.288 63.100 0.004 0.000 0.765 909 P CB 0.396 32.099 31.700 0.006 0.000 0.828 910 N N 3.033 121.735 118.700 0.003 0.000 2.839 910 N HA 0.231 4.970 4.740 -0.000 0.000 0.258 910 N C -1.875 173.636 175.510 0.002 0.000 1.150 910 N CA -0.243 52.808 53.050 0.003 0.000 0.957 910 N CB 0.490 38.978 38.487 0.003 0.000 1.560 910 N HN 0.125 nan 8.380 nan 0.000 0.588 911 I N 2.366 122.938 120.570 0.002 0.000 2.362 911 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 911 I C 0.109 176.227 176.117 0.002 0.000 0.994 911 I CA -0.933 60.368 61.300 0.002 0.000 1.158 911 I CB 1.634 39.635 38.000 0.002 0.000 1.315 911 I HN 0.283 nan 8.210 nan 0.000 0.451 912 Q N 3.947 123.748 119.800 0.002 0.000 2.300 912 Q HA 0.068 4.408 4.340 -0.000 0.000 0.280 912 Q C 1.250 177.251 176.000 0.002 0.000 1.033 912 Q CA 0.222 56.026 55.803 0.002 0.000 0.903 912 Q CB 0.797 29.536 28.738 0.001 0.000 1.195 912 Q HN 0.719 nan 8.270 nan 0.000 0.386 913 S N 1.936 117.637 115.700 0.002 0.000 2.390 913 S HA -0.219 4.250 4.470 -0.000 0.000 0.234 913 S C 1.842 176.443 174.600 0.001 0.000 1.063 913 S CA 1.955 60.156 58.200 0.001 0.000 1.108 913 S CB -0.559 62.642 63.200 0.001 0.000 0.975 913 S HN 0.702 nan 8.310 nan 0.000 0.442 914 V N 0.328 120.243 119.914 0.001 0.000 2.828 914 V HA -0.051 4.069 4.120 -0.000 0.000 0.260 914 V C 1.664 177.759 176.094 0.001 0.000 1.101 914 V CA 1.483 63.784 62.300 0.001 0.000 1.123 914 V CB -1.076 30.747 31.823 0.001 0.000 0.704 914 V HN 0.475 nan 8.190 nan 0.000 0.493 915 L N -0.449 120.774 121.223 0.001 0.000 2.418 915 L HA 0.248 4.588 4.340 -0.000 0.000 0.218 915 L C 1.208 178.079 176.870 0.001 0.000 1.125 915 L CA 0.175 55.016 54.840 0.001 0.000 0.835 915 L CB -0.267 41.793 42.059 0.001 0.000 0.953 915 L HN 0.289 nan 8.230 nan 0.000 0.454 916 L N 0.306 121.530 121.223 0.001 0.000 2.467 916 L HA 0.142 4.482 4.340 -0.000 0.000 0.270 916 L C -1.626 175.244 176.870 0.001 0.000 1.205 916 L CA -1.598 53.242 54.840 0.001 0.000 0.828 916 L CB -0.353 41.707 42.059 0.001 0.000 1.101 916 L HN -0.103 nan 8.230 nan 0.000 0.479 917 P HA 0.145 nan 4.420 nan 0.000 0.275 917 P C -1.027 176.273 177.300 0.001 0.000 1.270 917 P CA -0.655 62.445 63.100 0.001 0.000 0.791 917 P CB 0.335 32.035 31.700 0.001 0.000 1.089 918 K N 0.000 120.400 120.400 0.001 0.000 2.780 918 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 918 K CA 0.000 56.288 56.287 0.001 0.000 0.838 918 K CB 0.000 32.501 32.500 0.001 0.000 1.064 918 K HN 0.000 nan 8.250 nan 0.000 0.543