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 1u35_1_C DATA FIRST_RESID 814 DATA SEQUENCE KTSRSAKAGV IFPVGRMLRY IKKGHPKYRI GVGAPVYMAA VLEYLTAEIL DATA SEQUENCE ELAVNAARDN KKGRVTPRHI LLAVANDEEL NQLLKGVTIA SGGVLPNIHP DATA SEQUENCE ELLAKK 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 814 K HA 0.000 nan 4.320 nan 0.000 0.191 814 K C 0.000 176.599 176.600 -0.001 0.000 0.988 814 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 814 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 815 T N -1.396 113.158 114.554 -0.001 0.000 2.847 815 T HA 0.370 4.720 4.350 -0.000 0.000 0.291 815 T C 0.017 174.717 174.700 -0.000 0.000 0.998 815 T CA -0.790 61.310 62.100 -0.000 0.000 0.967 815 T CB 0.992 69.861 68.868 0.001 0.000 0.954 815 T HN 0.559 nan 8.240 nan 0.000 0.441 816 S N 3.740 119.439 115.700 -0.002 0.000 2.558 816 S HA 0.101 4.571 4.470 -0.000 0.000 0.293 816 S C 1.454 176.055 174.600 0.001 0.000 1.292 816 S CA -0.749 57.450 58.200 -0.003 0.000 1.063 816 S CB 0.571 63.769 63.200 -0.005 0.000 0.831 816 S HN 0.821 nan 8.310 nan 0.000 0.499 817 R N 2.277 122.778 120.500 0.002 0.000 2.139 817 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 817 R C 2.498 178.804 176.300 0.010 0.000 1.145 817 R CA 1.592 57.696 56.100 0.006 0.000 0.976 817 R CB -0.845 29.459 30.300 0.007 0.000 0.866 817 R HN 0.734 nan 8.270 nan 0.000 0.449 818 S N 1.034 116.741 115.700 0.012 0.000 2.359 818 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 818 S C 2.173 176.784 174.600 0.018 0.000 1.039 818 S CA 1.546 59.760 58.200 0.023 0.000 1.042 818 S CB -0.343 62.873 63.200 0.026 0.000 0.915 818 S HN 0.542 nan 8.310 nan 0.000 0.439 819 A N 1.753 124.580 122.820 0.012 0.000 1.883 819 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 819 A C 2.028 179.616 177.584 0.006 0.000 1.186 819 A CA 1.799 53.841 52.037 0.009 0.000 0.624 819 A CB -0.578 18.426 19.000 0.006 0.000 0.822 819 A HN 0.520 nan 8.150 nan 0.000 0.444 820 K N -0.403 120.001 120.400 0.005 0.000 2.074 820 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 820 K C 1.955 178.556 176.600 0.001 0.000 1.048 820 K CA 1.451 57.740 56.287 0.004 0.000 0.926 820 K CB -0.313 32.190 32.500 0.005 0.000 0.713 820 K HN 0.459 nan 8.250 nan 0.000 0.444 821 A N 0.181 123.003 122.820 0.003 0.000 2.238 821 A HA 0.250 4.570 4.320 -0.000 0.000 0.210 821 A C 1.187 178.766 177.584 -0.009 0.000 1.179 821 A CA 0.601 52.636 52.037 -0.004 0.000 0.827 821 A CB -0.018 18.980 19.000 -0.002 0.000 0.856 821 A HN 0.396 nan 8.150 nan 0.000 0.488 822 G N -0.584 108.216 108.800 0.001 0.000 2.248 822 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.263 822 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.263 822 G C 0.098 175.005 174.900 0.011 0.000 1.082 822 G CA 0.532 45.634 45.100 0.002 0.000 0.863 822 G HN 1.775 nan 8.290 nan 0.000 0.495 823 V N -3.090 116.840 119.914 0.027 0.000 3.074 823 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 823 V C 1.231 177.379 176.094 0.091 0.000 1.117 823 V CA -0.791 61.543 62.300 0.056 0.000 1.014 823 V CB 1.700 33.558 31.823 0.058 0.000 1.057 823 V HN 0.078 nan 8.190 nan 0.000 0.438 824 I N -0.339 120.326 120.570 0.157 0.000 2.628 824 I HA 0.183 4.353 4.170 -0.000 0.000 0.255 824 I C 0.715 176.948 176.117 0.193 0.000 1.119 824 I CA 0.480 61.879 61.300 0.164 0.000 1.448 824 I CB 0.036 38.155 38.000 0.199 0.000 1.133 824 I HN 0.452 nan 8.210 nan 0.000 0.438 825 F N 3.658 123.608 119.950 -0.000 0.000 2.563 825 F HA 0.074 4.601 4.527 -0.000 0.000 0.363 825 F C -1.629 174.160 175.800 -0.019 0.000 1.123 825 F CA -2.617 55.381 58.000 -0.004 0.000 1.307 825 F CB -0.464 38.541 39.000 0.008 0.000 1.115 825 F HN -0.081 nan 8.300 nan 0.000 0.592 826 P HA 0.015 nan 4.420 nan 0.000 0.266 826 P C 0.740 178.031 177.300 -0.014 0.000 1.419 826 P CA 0.265 63.348 63.100 -0.029 0.000 1.112 826 P CB 0.422 32.054 31.700 -0.113 0.000 1.438 827 V N 4.311 124.233 119.914 0.014 0.000 2.255 827 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 827 V C 2.775 178.857 176.094 -0.020 0.000 1.051 827 V CA 2.769 65.077 62.300 0.014 0.000 1.018 827 V CB -1.643 30.193 31.823 0.022 0.000 0.641 827 V HN 0.527 nan 8.190 nan 0.000 0.445 828 G N -0.138 108.641 108.800 -0.036 0.000 2.421 828 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.216 828 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.216 828 G C 1.647 176.485 174.900 -0.104 0.000 1.171 828 G CA 0.929 46.000 45.100 -0.049 0.000 0.775 828 G HN 0.476 nan 8.290 nan 0.000 0.543 829 R N -0.179 120.220 120.500 -0.168 0.000 2.170 829 R HA 0.009 4.349 4.340 -0.000 0.000 0.242 829 R C 2.373 178.354 176.300 -0.532 0.000 1.145 829 R CA 1.563 57.454 56.100 -0.349 0.000 0.984 829 R CB -0.276 29.796 30.300 -0.379 0.000 0.869 829 R HN 0.402 nan 8.270 nan 0.000 0.455 830 M N -0.531 118.901 119.600 -0.280 0.000 2.435 830 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 830 M C 1.773 178.058 176.300 -0.026 0.000 1.104 830 M CA 0.352 55.557 55.300 -0.158 0.000 1.140 830 M CB 0.018 32.605 32.600 -0.022 0.000 1.372 830 M HN 0.225 nan 8.290 nan 0.000 0.456 831 L N 0.833 122.042 121.223 -0.024 0.000 2.083 831 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 831 L C 2.414 179.307 176.870 0.039 0.000 1.083 831 L CA 1.907 56.761 54.840 0.023 0.000 0.752 831 L CB -0.682 41.387 42.059 0.017 0.000 0.899 831 L HN 0.185 nan 8.230 nan 0.000 0.433 832 R N -1.501 119.005 120.500 0.010 0.000 2.081 832 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 832 R C 2.343 178.760 176.300 0.195 0.000 1.131 832 R CA 1.928 58.069 56.100 0.069 0.000 0.960 832 R CB -0.569 29.753 30.300 0.037 0.000 0.856 832 R HN 0.549 nan 8.270 nan 0.000 0.436 833 Y N -0.027 120.271 120.300 -0.004 0.000 2.352 833 Y HA -0.151 4.399 4.550 -0.000 0.000 0.292 833 Y C 2.223 178.086 175.900 -0.061 0.000 1.136 833 Y CA 0.301 58.386 58.100 -0.025 0.000 1.227 833 Y CB 0.078 38.534 38.460 -0.007 0.000 0.991 833 Y HN 0.110 nan 8.280 nan 0.000 0.545 834 I N 0.069 120.721 120.570 0.136 0.000 2.286 834 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 834 I C 2.070 178.188 176.117 0.002 0.000 1.104 834 I CA 1.264 62.602 61.300 0.065 0.000 1.397 834 I CB -0.253 37.820 38.000 0.121 0.000 1.072 834 I HN 0.146 nan 8.210 nan 0.000 0.417 835 K N 1.215 121.646 120.400 0.053 0.000 1.965 835 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 835 K C 2.142 178.745 176.600 0.005 0.000 1.042 835 K CA 1.240 57.557 56.287 0.051 0.000 0.950 835 K CB -0.414 32.125 32.500 0.065 0.000 0.733 835 K HN 0.061 nan 8.250 nan 0.000 0.441 836 K N 1.292 121.702 120.400 0.017 0.000 2.318 836 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 836 K C 1.617 178.165 176.600 -0.087 0.000 1.044 836 K CA 2.140 58.416 56.287 -0.018 0.000 0.932 836 K CB -0.405 32.091 32.500 -0.006 0.000 0.734 836 K HN 0.350 nan 8.250 nan 0.000 0.473 837 G N -0.247 108.438 108.800 -0.192 0.000 2.556 837 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 837 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 837 G C 0.598 175.268 174.900 -0.384 0.000 1.159 837 G CA -0.132 44.744 45.100 -0.374 0.000 0.828 837 G HN 0.480 nan 8.290 nan 0.000 0.553 838 H N 0.866 119.958 119.070 0.037 0.000 2.507 838 H HA 0.307 4.864 4.556 -0.000 0.000 0.271 838 H C -2.489 172.941 175.328 0.169 0.000 1.224 838 H CA -2.126 53.961 56.048 0.064 0.000 1.000 838 H CB 0.010 29.732 29.762 -0.067 0.000 1.663 838 H HN 0.185 nan 8.280 nan 0.000 0.548 839 P HA -0.014 nan 4.420 nan 0.000 0.261 839 P C 0.979 178.390 177.300 0.185 0.000 1.183 839 P CA 0.770 63.961 63.100 0.151 0.000 0.761 839 P CB 0.884 32.633 31.700 0.082 0.000 0.785 840 K N 2.300 122.799 120.400 0.165 0.000 1.614 840 K HA -0.064 4.256 4.320 -0.000 0.000 0.138 840 K C -0.388 176.199 176.600 -0.023 0.000 2.574 840 K CA 0.034 56.345 56.287 0.040 0.000 1.148 840 K CB -0.515 32.004 32.500 0.032 0.000 2.848 840 K HN 0.196 nan 8.250 nan 0.000 0.326 841 Y N 2.900 123.230 120.300 0.050 0.000 2.300 841 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 841 Y C 0.845 176.770 175.900 0.041 0.000 1.270 841 Y CA -0.104 58.019 58.100 0.040 0.000 1.352 841 Y CB 0.486 38.970 38.460 0.041 0.000 1.286 841 Y HN -0.003 nan 8.280 nan 0.000 0.536 842 R N 1.903 122.517 120.500 0.190 0.000 2.598 842 R HA 0.533 4.873 4.340 -0.000 0.000 0.279 842 R C -1.264 175.112 176.300 0.126 0.000 0.984 842 R CA -0.888 55.283 56.100 0.119 0.000 0.999 842 R CB 1.145 31.489 30.300 0.073 0.000 1.114 842 R HN 0.423 nan 8.270 nan 0.000 0.493 843 I N 1.850 122.477 120.570 0.094 0.000 2.359 843 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 843 I C 0.956 177.108 176.117 0.058 0.000 1.018 843 I CA -0.625 60.722 61.300 0.078 0.000 1.173 843 I CB 0.594 38.641 38.000 0.078 0.000 1.326 843 I HN 0.716 nan 8.210 nan 0.000 0.462 844 G N 4.006 112.835 108.800 0.049 0.000 2.464 844 G HA2 0.148 4.108 3.960 -0.000 0.000 0.231 844 G HA3 0.148 4.108 3.960 -0.000 0.000 0.231 844 G C 1.025 175.951 174.900 0.043 0.000 1.267 844 G CA -0.355 44.769 45.100 0.041 0.000 0.863 844 G HN 0.528 nan 8.290 nan 0.000 0.559 845 V N 2.734 122.672 119.914 0.039 0.000 3.026 845 V HA -0.046 4.074 4.120 -0.000 0.000 0.265 845 V C 2.353 178.475 176.094 0.046 0.000 1.121 845 V CA 2.656 64.979 62.300 0.038 0.000 1.142 845 V CB -0.514 31.328 31.823 0.031 0.000 0.730 845 V HN 0.861 nan 8.190 nan 0.000 0.503 846 G N -1.520 107.313 108.800 0.055 0.000 2.545 846 G HA2 0.026 3.986 3.960 -0.000 0.000 0.212 846 G HA3 0.026 3.986 3.960 -0.000 0.000 0.212 846 G C 1.698 176.663 174.900 0.109 0.000 1.144 846 G CA 0.703 45.850 45.100 0.079 0.000 0.813 846 G HN 0.608 nan 8.290 nan 0.000 0.531 847 A N 2.267 125.134 122.820 0.078 0.000 1.859 847 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 847 A C 1.035 178.680 177.584 0.102 0.000 1.198 847 A CA 2.224 54.304 52.037 0.071 0.000 0.629 847 A CB -1.355 17.663 19.000 0.031 0.000 0.830 847 A HN 0.403 nan 8.150 nan 0.000 0.446 848 P HA -0.095 nan 4.420 nan 0.000 0.218 848 P C 1.591 178.944 177.300 0.089 0.000 1.148 848 P CA 1.591 64.738 63.100 0.078 0.000 0.822 848 P CB -0.212 31.519 31.700 0.052 0.000 0.784 849 V N -0.429 119.540 119.914 0.090 0.000 2.237 849 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 849 V C 2.665 178.815 176.094 0.094 0.000 1.046 849 V CA 1.869 64.215 62.300 0.076 0.000 1.007 849 V CB -1.631 30.230 31.823 0.063 0.000 0.638 849 V HN -0.023 nan 8.190 nan 0.000 0.445 850 Y N -0.354 119.948 120.300 0.004 0.000 2.151 850 Y HA -0.384 4.166 4.550 -0.000 0.000 0.284 850 Y C 2.601 178.499 175.900 -0.003 0.000 1.166 850 Y CA 2.495 60.592 58.100 -0.005 0.000 1.163 850 Y CB -0.102 38.355 38.460 -0.006 0.000 0.974 850 Y HN 0.236 nan 8.280 nan 0.000 0.511 851 M N 0.111 119.870 119.600 0.265 0.000 2.065 851 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 851 M C 2.346 178.708 176.300 0.102 0.000 1.071 851 M CA 2.339 57.745 55.300 0.177 0.000 1.109 851 M CB -0.641 32.039 32.600 0.133 0.000 1.313 851 M HN 0.242 nan 8.290 nan 0.000 0.408 852 A N -0.304 122.571 122.820 0.091 0.000 2.032 852 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 852 A C 2.277 179.834 177.584 -0.045 0.000 1.165 852 A CA 2.096 54.177 52.037 0.073 0.000 0.645 852 A CB -1.369 17.707 19.000 0.128 0.000 0.807 852 A HN 0.704 nan 8.150 nan 0.000 0.453 853 A N -0.876 121.916 122.820 -0.046 0.000 1.930 853 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 853 A C 2.178 179.700 177.584 -0.104 0.000 1.176 853 A CA 1.478 53.451 52.037 -0.108 0.000 0.632 853 A CB -0.633 18.262 19.000 -0.175 0.000 0.819 853 A HN 0.351 nan 8.150 nan 0.000 0.445 854 V N -0.031 119.854 119.914 -0.048 0.000 2.379 854 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 854 V C 2.513 178.615 176.094 0.012 0.000 1.044 854 V CA 1.696 64.020 62.300 0.039 0.000 1.036 854 V CB -0.697 31.201 31.823 0.126 0.000 0.664 854 V HN 0.538 nan 8.190 nan 0.000 0.453 855 L N -0.101 121.059 121.223 -0.104 0.000 2.093 855 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 855 L C 2.603 179.121 176.870 -0.588 0.000 1.085 855 L CA 1.828 56.526 54.840 -0.237 0.000 0.755 855 L CB -0.408 41.563 42.059 -0.145 0.000 0.904 855 L HN 0.427 nan 8.230 nan 0.000 0.435 856 E N -0.634 119.047 120.200 -0.865 0.000 2.106 856 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 856 E C 2.154 178.567 176.600 -0.311 0.000 0.984 856 E CA 0.984 56.813 56.400 -0.950 0.000 0.806 856 E CB -0.095 29.229 29.700 -0.627 0.000 0.750 856 E HN 0.453 nan 8.360 nan 0.000 0.458 857 Y N 1.391 121.527 120.300 -0.274 0.000 2.097 857 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 857 Y C 1.879 177.709 175.900 -0.116 0.000 1.152 857 Y CA 1.797 59.805 58.100 -0.152 0.000 1.136 857 Y CB -0.578 37.808 38.460 -0.123 0.000 0.975 857 Y HN 0.014 nan 8.280 nan 0.000 0.498 858 L N -0.376 120.624 121.223 -0.372 0.000 1.989 858 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 858 L C 2.802 179.502 176.870 -0.285 0.000 1.071 858 L CA 2.262 56.857 54.840 -0.407 0.000 0.749 858 L CB -1.175 40.790 42.059 -0.155 0.000 0.890 858 L HN 0.400 nan 8.230 nan 0.000 0.431 859 T N -0.745 113.695 114.554 -0.190 0.000 2.759 859 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 859 T C 1.858 176.507 174.700 -0.085 0.000 1.042 859 T CA 1.499 63.551 62.100 -0.080 0.000 1.140 859 T CB -0.113 68.782 68.868 0.045 0.000 0.864 859 T HN 0.389 nan 8.240 nan 0.000 0.455 860 A N 0.982 123.725 122.820 -0.129 0.000 1.883 860 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 860 A C 2.234 179.740 177.584 -0.129 0.000 1.186 860 A CA 2.247 54.228 52.037 -0.092 0.000 0.624 860 A CB -1.099 17.856 19.000 -0.075 0.000 0.822 860 A HN 0.609 nan 8.150 nan 0.000 0.444 861 E N -0.205 119.844 120.200 -0.253 0.000 2.049 861 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 861 E C 1.818 178.337 176.600 -0.135 0.000 1.007 861 E CA 1.573 57.830 56.400 -0.238 0.000 0.809 861 E CB -0.331 29.130 29.700 -0.398 0.000 0.749 861 E HN 0.648 nan 8.360 nan 0.000 0.450 862 I N -0.387 120.111 120.570 -0.120 0.000 2.394 862 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 862 I C 1.756 177.853 176.117 -0.035 0.000 1.136 862 I CA 0.849 62.112 61.300 -0.063 0.000 1.425 862 I CB 0.076 38.048 38.000 -0.046 0.000 1.079 862 I HN 0.137 nan 8.210 nan 0.000 0.425 863 L N 0.717 121.921 121.223 -0.032 0.000 2.093 863 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 863 L C 2.519 179.377 176.870 -0.021 0.000 1.085 863 L CA 1.274 56.107 54.840 -0.011 0.000 0.755 863 L CB -0.569 41.492 42.059 0.003 0.000 0.904 863 L HN 0.264 nan 8.230 nan 0.000 0.435 864 E N 0.806 120.986 120.200 -0.033 0.000 2.038 864 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 864 E C 2.133 178.714 176.600 -0.031 0.000 1.000 864 E CA 1.653 58.034 56.400 -0.030 0.000 0.803 864 E CB -0.286 29.393 29.700 -0.035 0.000 0.750 864 E HN 0.371 nan 8.360 nan 0.000 0.448 865 L N -0.350 120.854 121.223 -0.032 0.000 2.109 865 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 865 L C 2.507 179.363 176.870 -0.024 0.000 1.086 865 L CA 0.966 55.790 54.840 -0.027 0.000 0.760 865 L CB -0.526 41.519 42.059 -0.023 0.000 0.910 865 L HN 0.215 nan 8.230 nan 0.000 0.437 866 A N -0.426 122.386 122.820 -0.014 0.000 1.930 866 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 866 A C 2.378 179.927 177.584 -0.059 0.000 1.175 866 A CA 1.416 53.454 52.037 0.002 0.000 0.627 866 A CB -0.726 18.295 19.000 0.036 0.000 0.815 866 A HN 0.152 nan 8.150 nan 0.000 0.443 867 V N 1.150 121.031 119.914 -0.055 0.000 2.255 867 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 867 V C 2.372 178.397 176.094 -0.115 0.000 1.051 867 V CA 2.345 64.596 62.300 -0.081 0.000 1.018 867 V CB -0.931 30.864 31.823 -0.045 0.000 0.641 867 V HN 0.595 nan 8.190 nan 0.000 0.445 868 N N 0.759 119.411 118.700 -0.080 0.000 2.036 868 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 868 N C 1.885 177.329 175.510 -0.109 0.000 1.037 868 N CA 1.904 54.909 53.050 -0.076 0.000 0.855 868 N CB -0.846 37.613 38.487 -0.047 0.000 1.033 868 N HN 0.501 nan 8.380 nan 0.000 0.423 869 A N 1.018 123.771 122.820 -0.111 0.000 1.917 869 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 869 A C 2.405 179.796 177.584 -0.322 0.000 1.182 869 A CA 2.388 54.355 52.037 -0.117 0.000 0.633 869 A CB -0.976 18.005 19.000 -0.030 0.000 0.819 869 A HN 0.379 nan 8.150 nan 0.000 0.448 870 A N -0.267 122.181 122.820 -0.619 0.000 1.877 870 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 870 A C 2.247 179.607 177.584 -0.372 0.000 1.186 870 A CA 1.467 52.890 52.037 -1.024 0.000 0.620 870 A CB -0.475 18.101 19.000 -0.706 0.000 0.822 870 A HN 0.579 nan 8.150 nan 0.000 0.443 871 R N 0.028 120.399 120.500 -0.215 0.000 2.081 871 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 871 R C 1.537 177.793 176.300 -0.073 0.000 1.131 871 R CA 1.425 57.460 56.100 -0.108 0.000 0.960 871 R CB -0.548 29.705 30.300 -0.077 0.000 0.856 871 R HN 0.561 nan 8.270 nan 0.000 0.436 872 D N 0.732 121.088 120.400 -0.073 0.000 2.117 872 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 872 D C 1.352 177.641 176.300 -0.018 0.000 0.987 872 D CA 1.092 55.071 54.000 -0.036 0.000 0.829 872 D CB -0.474 40.310 40.800 -0.028 0.000 0.961 872 D HN 0.131 nan 8.370 nan 0.000 0.460 873 N N 0.660 119.350 118.700 -0.017 0.000 2.609 873 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 873 N C -0.511 175.018 175.510 0.032 0.000 1.157 873 N CA 0.282 53.357 53.050 0.041 0.000 0.918 873 N CB -0.138 38.440 38.487 0.152 0.000 0.978 873 N HN 0.039 nan 8.380 nan 0.000 0.448 874 K N -0.629 119.770 120.400 -0.002 0.000 3.239 874 K HA -0.170 4.150 4.320 -0.000 0.000 0.270 874 K C -1.096 175.512 176.600 0.015 0.000 1.049 874 K CA 0.594 56.881 56.287 0.001 0.000 0.769 874 K CB -0.928 31.578 32.500 0.009 0.000 1.305 874 K HN 0.151 nan 8.250 nan 0.000 0.469 875 K N -0.531 119.872 120.400 0.004 0.000 2.427 875 K HA 0.271 4.591 4.320 -0.000 0.000 0.252 875 K C 0.966 177.569 176.600 0.005 0.000 0.931 875 K CA -0.210 56.099 56.287 0.036 0.000 0.793 875 K CB 1.958 34.540 32.500 0.136 0.000 1.211 875 K HN 0.218 nan 8.250 nan 0.000 0.426 876 G N 1.439 110.250 108.800 0.019 0.000 2.880 876 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 876 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 876 G C 0.495 175.405 174.900 0.017 0.000 1.157 876 G CA 0.263 45.368 45.100 0.008 0.000 0.779 876 G HN 0.376 nan 8.290 nan 0.000 0.539 877 R N 0.169 120.697 120.500 0.047 0.000 2.532 877 R HA 0.453 4.793 4.340 -0.000 0.000 0.297 877 R C -1.094 175.286 176.300 0.133 0.000 0.984 877 R CA -0.528 55.610 56.100 0.062 0.000 0.884 877 R CB 2.116 32.447 30.300 0.052 0.000 1.182 877 R HN -0.058 nan 8.270 nan 0.000 0.442 878 V N 3.927 123.916 119.914 0.125 0.000 2.655 878 V HA 0.138 4.258 4.120 -0.000 0.000 0.300 878 V C 0.655 176.883 176.094 0.223 0.000 1.044 878 V CA 0.436 62.888 62.300 0.254 0.000 1.095 878 V CB 1.241 33.136 31.823 0.120 0.000 0.952 878 V HN 0.991 nan 8.190 nan 0.000 0.485 879 T N 2.690 117.388 114.554 0.239 0.000 2.858 879 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 879 T C -2.230 172.439 174.700 -0.051 0.000 1.052 879 T CA -1.883 60.200 62.100 -0.028 0.000 1.009 879 T CB 1.852 70.601 68.868 -0.198 0.000 1.241 879 T HN 0.293 nan 8.240 nan 0.000 0.542 880 P HA -0.012 nan 4.420 nan 0.000 0.217 880 P C 1.626 178.891 177.300 -0.059 0.000 1.150 880 P CA 0.854 63.930 63.100 -0.039 0.000 0.832 880 P CB 0.025 31.704 31.700 -0.035 0.000 0.787 881 R N -0.675 119.743 120.500 -0.138 0.000 2.127 881 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 881 R C 1.928 178.188 176.300 -0.066 0.000 1.134 881 R CA 1.736 57.759 56.100 -0.128 0.000 0.975 881 R CB -1.070 29.117 30.300 -0.188 0.000 0.865 881 R HN 0.316 nan 8.270 nan 0.000 0.447 882 H N -0.429 118.640 119.070 -0.001 0.000 2.363 882 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 882 H C 2.007 177.333 175.328 -0.003 0.000 1.074 882 H CA 1.507 57.554 56.048 -0.002 0.000 1.354 882 H CB 0.051 29.812 29.762 -0.002 0.000 1.397 882 H HN 0.139 nan 8.280 nan 0.000 0.516 883 I N 0.453 121.093 120.570 0.117 0.000 2.286 883 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 883 I C 2.316 178.457 176.117 0.039 0.000 1.115 883 I CA 0.705 62.042 61.300 0.062 0.000 1.392 883 I CB -0.132 37.892 38.000 0.041 0.000 1.065 883 I HN 0.208 nan 8.210 nan 0.000 0.418 884 L N 1.174 122.414 121.223 0.029 0.000 1.943 884 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 884 L C 2.427 179.311 176.870 0.024 0.000 1.074 884 L CA 1.920 56.771 54.840 0.018 0.000 0.759 884 L CB -0.614 41.449 42.059 0.007 0.000 0.888 884 L HN 0.083 nan 8.230 nan 0.000 0.433 885 L N -0.292 120.952 121.223 0.035 0.000 2.103 885 L HA -0.324 4.016 4.340 -0.000 0.000 0.215 885 L C 2.658 179.545 176.870 0.028 0.000 1.080 885 L CA 1.397 56.259 54.840 0.036 0.000 0.764 885 L CB -1.191 40.904 42.059 0.060 0.000 0.890 885 L HN 0.540 nan 8.230 nan 0.000 0.435 886 A N -0.419 122.421 122.820 0.033 0.000 1.855 886 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 886 A C 2.310 179.898 177.584 0.005 0.000 1.191 886 A CA 1.778 53.824 52.037 0.016 0.000 0.613 886 A CB -0.742 18.267 19.000 0.016 0.000 0.829 886 A HN 0.180 nan 8.150 nan 0.000 0.442 887 V N -0.155 119.763 119.914 0.007 0.000 2.379 887 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 887 V C 3.047 179.143 176.094 0.003 0.000 1.044 887 V CA 1.711 64.011 62.300 0.001 0.000 1.036 887 V CB -1.188 30.637 31.823 0.003 0.000 0.664 887 V HN 0.606 nan 8.190 nan 0.000 0.453 888 A N 0.501 123.325 122.820 0.007 0.000 1.883 888 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 888 A C 1.986 179.572 177.584 0.003 0.000 1.186 888 A CA 2.111 54.151 52.037 0.006 0.000 0.624 888 A CB -0.605 18.400 19.000 0.008 0.000 0.822 888 A HN 0.591 nan 8.150 nan 0.000 0.444 889 N N 0.026 118.728 118.700 0.003 0.000 2.467 889 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 889 N C -0.428 175.081 175.510 -0.002 0.000 1.106 889 N CA 0.549 53.600 53.050 0.000 0.000 0.892 889 N CB -0.061 38.427 38.487 0.001 0.000 0.969 889 N HN 0.602 nan 8.380 nan 0.000 0.454 890 D N 0.566 120.964 120.400 -0.002 0.000 2.329 890 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 890 D C 1.043 177.342 176.300 -0.002 0.000 1.088 890 D CA -0.319 53.678 54.000 -0.004 0.000 0.835 890 D CB 1.428 42.223 40.800 -0.009 0.000 1.078 890 D HN -0.037 nan 8.370 nan 0.000 0.495 891 E N 2.579 122.779 120.200 0.000 0.000 2.049 891 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 891 E C 0.957 177.559 176.600 0.004 0.000 1.007 891 E CA 1.443 57.844 56.400 0.003 0.000 0.809 891 E CB 0.293 29.995 29.700 0.004 0.000 0.749 891 E HN 0.651 nan 8.360 nan 0.000 0.450 892 E N 0.023 120.227 120.200 0.006 0.000 2.152 892 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 892 E C 2.286 178.889 176.600 0.004 0.000 0.983 892 E CA 0.539 56.944 56.400 0.009 0.000 0.818 892 E CB 0.036 29.746 29.700 0.016 0.000 0.758 892 E HN 0.299 nan 8.360 nan 0.000 0.467 893 L N 1.141 122.361 121.223 -0.004 0.000 2.093 893 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 893 L C 2.355 179.224 176.870 -0.003 0.000 1.085 893 L CA 0.810 55.644 54.840 -0.010 0.000 0.755 893 L CB -0.296 41.750 42.059 -0.021 0.000 0.904 893 L HN 0.148 nan 8.230 nan 0.000 0.435 894 N N 0.062 118.762 118.700 -0.000 0.000 2.104 894 N HA -0.276 4.464 4.740 -0.000 0.000 0.190 894 N C 1.851 177.364 175.510 0.005 0.000 1.024 894 N CA 1.565 54.616 53.050 0.003 0.000 0.853 894 N CB 0.000 38.489 38.487 0.003 0.000 1.008 894 N HN 0.233 nan 8.380 nan 0.000 0.424 895 Q N 0.030 119.834 119.800 0.006 0.000 2.050 895 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 895 Q C 1.926 177.931 176.000 0.009 0.000 0.980 895 Q CA 1.300 57.108 55.803 0.008 0.000 0.840 895 Q CB -0.603 28.141 28.738 0.009 0.000 0.898 895 Q HN 0.455 nan 8.270 nan 0.000 0.424 896 L N -0.253 120.976 121.223 0.009 0.000 2.353 896 L HA 0.035 4.375 4.340 -0.000 0.000 0.220 896 L C 0.480 177.356 176.870 0.009 0.000 1.133 896 L CA 1.385 56.231 54.840 0.010 0.000 0.798 896 L CB 0.073 42.137 42.059 0.009 0.000 0.922 896 L HN 0.316 nan 8.230 nan 0.000 0.445 897 L N 0.587 121.814 121.223 0.007 0.000 3.100 897 L HA 0.246 4.586 4.340 -0.000 0.000 0.259 897 L C 0.049 176.923 176.870 0.008 0.000 1.316 897 L CA -0.436 54.409 54.840 0.008 0.000 0.992 897 L CB -0.199 41.864 42.059 0.006 0.000 1.390 897 L HN -0.048 nan 8.230 nan 0.000 0.550 898 K N 0.994 121.399 120.400 0.008 0.000 2.350 898 K HA 0.232 4.552 4.320 -0.000 0.000 0.279 898 K C 1.132 177.737 176.600 0.008 0.000 1.027 898 K CA 0.506 56.798 56.287 0.008 0.000 0.969 898 K CB 1.177 33.681 32.500 0.008 0.000 0.954 898 K HN 0.456 nan 8.250 nan 0.000 0.474 899 G N 1.041 109.845 108.800 0.007 0.000 2.225 899 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.267 899 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.267 899 G C -0.083 174.821 174.900 0.007 0.000 1.024 899 G CA 0.218 45.322 45.100 0.007 0.000 0.784 899 G HN 0.338 nan 8.290 nan 0.000 0.507 900 V N 0.187 120.105 119.914 0.007 0.000 2.459 900 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 900 V C 0.393 176.491 176.094 0.006 0.000 1.029 900 V CA -0.313 61.991 62.300 0.007 0.000 0.874 900 V CB 2.043 33.871 31.823 0.008 0.000 0.985 900 V HN 0.266 nan 8.190 nan 0.000 0.438 901 T N 5.886 120.443 114.554 0.005 0.000 2.772 901 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 901 T C -0.074 174.628 174.700 0.003 0.000 0.994 901 T CA -0.115 61.987 62.100 0.004 0.000 0.951 901 T CB 0.636 69.506 68.868 0.003 0.000 0.933 901 T HN 0.402 nan 8.240 nan 0.000 0.447 902 I N 3.400 123.972 120.570 0.002 0.000 2.294 902 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 902 I C 1.060 177.175 176.117 -0.003 0.000 1.098 902 I CA -0.711 60.590 61.300 0.001 0.000 1.277 902 I CB 0.413 38.414 38.000 0.002 0.000 1.434 902 I HN 0.663 nan 8.210 nan 0.000 0.498 903 A N 4.379 127.197 122.820 -0.003 0.000 2.567 903 A HA 0.175 4.495 4.320 -0.000 0.000 0.240 903 A C 1.260 178.837 177.584 -0.012 0.000 1.053 903 A CA 0.589 52.623 52.037 -0.006 0.000 0.755 903 A CB -0.012 18.986 19.000 -0.005 0.000 0.978 903 A HN 0.929 nan 8.150 nan 0.000 0.507 904 S N 0.714 116.405 115.700 -0.014 0.000 2.929 904 S HA -0.230 4.240 4.470 -0.000 0.000 0.271 904 S C 1.470 176.053 174.600 -0.030 0.000 1.295 904 S CA 1.638 59.825 58.200 -0.022 0.000 1.277 904 S CB -1.741 61.444 63.200 -0.025 0.000 1.557 904 S HN 1.827 nan 8.310 nan 0.000 0.666 905 G N 1.213 110.000 108.800 -0.022 0.000 2.402 905 G HA2 0.367 4.327 3.960 -0.000 0.000 0.216 905 G HA3 0.367 4.327 3.960 -0.000 0.000 0.216 905 G C 1.076 175.963 174.900 -0.023 0.000 1.162 905 G CA 1.104 46.190 45.100 -0.023 0.000 0.777 905 G HN 1.818 nan 8.290 nan 0.000 0.539 906 G N -1.594 107.197 108.800 -0.015 0.000 2.587 906 G HA2 0.242 4.202 3.960 -0.000 0.000 0.212 906 G HA3 0.242 4.202 3.960 -0.000 0.000 0.212 906 G C -0.327 174.571 174.900 -0.004 0.000 1.327 906 G CA 0.338 45.431 45.100 -0.012 0.000 0.898 906 G HN 1.626 nan 8.290 nan 0.000 0.551 907 V N -2.833 117.081 119.914 0.000 0.000 3.078 907 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 907 V C 0.653 176.751 176.094 0.007 0.000 1.138 907 V CA -1.286 61.017 62.300 0.005 0.000 1.007 907 V CB 1.874 33.702 31.823 0.009 0.000 1.045 907 V HN 1.166 nan 8.190 nan 0.000 0.432 908 L N 2.996 124.224 121.223 0.008 0.000 2.455 908 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 908 L C -1.960 174.914 176.870 0.006 0.000 1.174 908 L CA -0.965 53.879 54.840 0.006 0.000 0.869 908 L CB 1.204 43.265 42.059 0.003 0.000 1.130 908 L HN 0.603 nan 8.230 nan 0.000 0.474 909 P HA 0.150 nan 4.420 nan 0.000 0.271 909 P C -1.172 176.126 177.300 -0.003 0.000 1.218 909 P CA -0.063 63.040 63.100 0.004 0.000 0.780 909 P CB 0.540 32.242 31.700 0.004 0.000 0.901 910 N N 1.958 120.657 118.700 -0.002 0.000 4.389 910 N HA 0.166 4.906 4.740 -0.000 0.000 0.182 910 N C -1.955 173.552 175.510 -0.004 0.000 1.101 910 N CA -0.188 52.848 53.050 -0.024 0.000 1.036 910 N CB 0.215 38.675 38.487 -0.044 0.000 1.596 910 N HN 0.128 nan 8.380 nan 0.000 0.880 911 I N 2.646 123.210 120.570 -0.010 0.000 2.412 911 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 911 I C 0.093 176.217 176.117 0.012 0.000 0.987 911 I CA -0.874 60.451 61.300 0.041 0.000 1.180 911 I CB 1.154 39.176 38.000 0.036 0.000 1.340 911 I HN 0.563 nan 8.210 nan 0.000 0.455 912 H N 6.560 125.631 119.070 0.001 0.000 2.652 912 H HA 0.119 4.675 4.556 -0.000 0.000 0.349 912 H C -1.677 173.652 175.328 0.001 0.000 1.099 912 H CA -1.186 54.863 56.048 0.001 0.000 1.417 912 H CB 0.521 30.284 29.762 0.001 0.000 1.457 912 H HN 0.313 nan 8.280 nan 0.000 0.568 913 P HA -0.177 nan 4.420 nan 0.000 0.216 913 P C 0.778 178.112 177.300 0.055 0.000 1.153 913 P CA 1.403 64.530 63.100 0.046 0.000 0.858 913 P CB 0.325 32.041 31.700 0.027 0.000 0.789 914 E N -0.859 119.385 120.200 0.074 0.000 2.331 914 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 914 E C 1.710 178.334 176.600 0.040 0.000 1.008 914 E CA 0.774 57.203 56.400 0.050 0.000 0.843 914 E CB -0.830 28.897 29.700 0.045 0.000 0.761 914 E HN 0.302 nan 8.360 nan 0.000 0.507 915 L N -0.069 121.187 121.223 0.056 0.000 2.446 915 L HA 0.112 4.452 4.340 -0.000 0.000 0.219 915 L C 0.425 177.313 176.870 0.030 0.000 1.116 915 L CA -0.064 54.800 54.840 0.040 0.000 0.844 915 L CB -0.237 41.853 42.059 0.053 0.000 0.970 915 L HN 0.088 nan 8.230 nan 0.000 0.457 916 L N 0.731 121.972 121.223 0.030 0.000 2.360 916 L HA 0.304 4.644 4.340 -0.000 0.000 0.276 916 L C 0.720 177.599 176.870 0.016 0.000 1.121 916 L CA -0.368 54.484 54.840 0.020 0.000 0.845 916 L CB 0.589 42.659 42.059 0.018 0.000 1.143 916 L HN 0.005 nan 8.230 nan 0.000 0.452 917 A N 3.670 126.497 122.820 0.012 0.000 2.249 917 A HA 0.585 4.905 4.320 -0.000 0.000 0.281 917 A C 0.356 177.945 177.584 0.008 0.000 1.127 917 A CA -0.133 51.910 52.037 0.009 0.000 0.833 917 A CB 0.670 19.674 19.000 0.008 0.000 1.140 917 A HN 0.851 nan 8.150 nan 0.000 0.502 918 K N -1.794 118.610 120.400 0.006 0.000 1.200 918 K HA -0.166 4.154 4.320 -0.000 0.000 0.773 918 K C -0.299 176.304 176.600 0.006 0.000 2.023 918 K CA 1.591 57.881 56.287 0.005 0.000 1.213 918 K CB -0.658 31.845 32.500 0.005 0.000 2.254 918 K HN 1.053 nan 8.250 nan 0.000 0.392 919 K N 0.000 120.403 120.400 0.005 0.000 2.780 919 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 919 K CA 0.000 56.290 56.287 0.005 0.000 0.838 919 K CB 0.000 32.503 32.500 0.004 0.000 1.064 919 K HN 0.000 nan 8.250 nan 0.000 0.543