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 2qwo_1_B DATA FIRST_RESID 813 DATA SEQUENCE DPEKLKILEW IEGKERNIRA LLSTMHTVLW AGETKWKPVG MADLVTPEQV DATA SEQUENCE KKVYRKAVLV VHPCKATGQP YEQYAKMIFM ELNDAWSEFE NQ 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 813 D HA 0.000 nan 4.640 nan 0.000 0.175 813 D C 0.000 176.333 176.300 0.054 0.000 2.045 813 D CA 0.000 54.047 54.000 0.079 0.000 0.868 813 D CB 0.000 40.873 40.800 0.122 0.000 0.688 814 P HA -0.129 nan 4.420 nan 0.000 0.216 814 P C 0.902 178.167 177.300 -0.058 0.000 1.150 814 P CA 1.073 64.167 63.100 -0.010 0.000 0.837 814 P CB 0.218 31.909 31.700 -0.015 0.000 0.786 815 E N -0.347 119.773 120.200 -0.133 0.000 2.106 815 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 815 E C 2.053 178.487 176.600 -0.278 0.000 0.984 815 E CA 0.954 57.141 56.400 -0.355 0.000 0.806 815 E CB -0.184 29.030 29.700 -0.811 0.000 0.750 815 E HN 0.259 nan 8.360 nan 0.000 0.458 816 K N 0.714 121.109 120.400 -0.009 0.000 2.025 816 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 816 K C 2.220 178.882 176.600 0.103 0.000 1.049 816 K CA 0.682 57.084 56.287 0.191 0.000 0.933 816 K CB -0.038 32.630 32.500 0.280 0.000 0.714 816 K HN -0.019 nan 8.250 nan 0.000 0.438 817 L N 1.912 123.174 121.223 0.064 0.000 2.042 817 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 817 L C 2.480 179.378 176.870 0.048 0.000 1.076 817 L CA 1.711 56.583 54.840 0.053 0.000 0.749 817 L CB -0.382 41.699 42.059 0.037 0.000 0.893 817 L HN 0.174 nan 8.230 nan 0.000 0.432 818 K N -0.273 120.133 120.400 0.010 0.000 2.063 818 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 818 K C 2.076 178.708 176.600 0.055 0.000 1.048 818 K CA 1.677 57.965 56.287 0.000 0.000 0.928 818 K CB -0.169 32.286 32.500 -0.074 0.000 0.713 818 K HN 0.302 nan 8.250 nan 0.000 0.442 819 I N 0.829 121.439 120.570 0.066 0.000 2.333 819 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 819 I C 2.093 178.371 176.117 0.269 0.000 1.106 819 I CA 0.691 62.095 61.300 0.174 0.000 1.411 819 I CB -0.095 38.002 38.000 0.161 0.000 1.082 819 I HN 0.127 nan 8.210 nan 0.000 0.420 820 L N 0.367 121.696 121.223 0.176 0.000 2.042 820 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 820 L C 2.443 179.389 176.870 0.127 0.000 1.076 820 L CA 1.588 56.514 54.840 0.142 0.000 0.749 820 L CB -0.616 41.504 42.059 0.102 0.000 0.893 820 L HN 0.288 nan 8.230 nan 0.000 0.432 821 E N -0.973 119.304 120.200 0.128 0.000 2.107 821 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 821 E C 1.886 178.574 176.600 0.146 0.000 0.982 821 E CA 1.206 57.671 56.400 0.107 0.000 0.809 821 E CB -0.194 29.559 29.700 0.087 0.000 0.756 821 E HN 0.507 nan 8.360 nan 0.000 0.459 822 W N 1.742 123.037 121.300 -0.009 0.000 2.355 822 W HA -0.170 4.490 4.660 -0.000 0.000 0.309 822 W C 1.760 178.276 176.519 -0.005 0.000 1.206 822 W CA 1.429 58.764 57.345 -0.016 0.000 1.284 822 W CB -0.296 29.146 29.460 -0.029 0.000 1.145 822 W HN -0.081 nan 8.180 nan 0.000 0.502 823 I N 0.385 120.983 120.570 0.047 0.000 2.179 823 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 823 I C 2.513 178.544 176.117 -0.143 0.000 1.088 823 I CA 2.113 63.316 61.300 -0.161 0.000 1.357 823 I CB -0.749 37.263 38.000 0.020 0.000 1.051 823 I HN 0.117 nan 8.210 nan 0.000 0.409 824 E N 1.012 121.184 120.200 -0.047 0.000 2.072 824 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 824 E C 2.265 178.826 176.600 -0.064 0.000 0.985 824 E CA 1.301 57.676 56.400 -0.041 0.000 0.801 824 E CB -0.196 29.502 29.700 -0.003 0.000 0.750 824 E HN 0.492 nan 8.360 nan 0.000 0.452 825 G N 0.596 109.357 108.800 -0.064 0.000 2.443 825 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 825 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 825 G C 1.471 176.309 174.900 -0.104 0.000 1.131 825 G CA 0.330 45.394 45.100 -0.060 0.000 0.775 825 G HN 0.055 nan 8.290 nan 0.000 0.547 826 K N 0.565 120.846 120.400 -0.198 0.000 2.400 826 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 826 K C 0.647 177.147 176.600 -0.167 0.000 1.033 826 K CA 0.183 56.334 56.287 -0.225 0.000 1.021 826 K CB 0.240 32.488 32.500 -0.421 0.000 0.808 826 K HN 0.333 nan 8.250 nan 0.000 0.505 827 E N 0.522 120.638 120.200 -0.140 0.000 2.586 827 E HA -0.267 4.083 4.350 -0.000 0.000 0.259 827 E C -0.153 176.391 176.600 -0.094 0.000 1.107 827 E CA 0.754 57.097 56.400 -0.095 0.000 0.754 827 E CB -1.885 27.777 29.700 -0.065 0.000 1.335 827 E HN 0.425 nan 8.360 nan 0.000 0.411 828 R N -0.306 120.116 120.500 -0.130 0.000 3.758 828 R HA -0.236 4.104 4.340 -0.000 0.000 0.299 828 R C -0.290 175.961 176.300 -0.081 0.000 1.182 828 R CA 1.152 57.185 56.100 -0.110 0.000 0.809 828 R CB -1.797 28.459 30.300 -0.074 0.000 1.249 828 R HN 0.410 nan 8.270 nan 0.000 0.497 829 N N 0.302 118.947 118.700 -0.091 0.000 2.402 829 N HA 0.067 4.806 4.740 -0.000 0.000 0.252 829 N C 1.347 176.820 175.510 -0.062 0.000 1.118 829 N CA -0.195 52.824 53.050 -0.052 0.000 0.945 829 N CB 0.577 39.037 38.487 -0.044 0.000 1.147 829 N HN 0.266 nan 8.380 nan 0.000 0.495 830 I N 4.278 124.825 120.570 -0.039 0.000 2.286 830 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 830 I C 1.927 178.028 176.117 -0.027 0.000 1.115 830 I CA 1.532 62.804 61.300 -0.047 0.000 1.392 830 I CB -0.081 37.863 38.000 -0.094 0.000 1.065 830 I HN 0.605 nan 8.210 nan 0.000 0.418 831 R N 0.315 120.795 120.500 -0.034 0.000 2.081 831 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 831 R C 2.332 178.658 176.300 0.043 0.000 1.131 831 R CA 1.436 57.541 56.100 0.010 0.000 0.960 831 R CB -0.712 29.594 30.300 0.010 0.000 0.856 831 R HN 0.476 nan 8.270 nan 0.000 0.436 832 A N 1.180 124.005 122.820 0.009 0.000 1.933 832 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 832 A C 2.160 179.751 177.584 0.011 0.000 1.175 832 A CA 1.183 53.223 52.037 0.005 0.000 0.628 832 A CB -0.467 18.506 19.000 -0.045 0.000 0.814 832 A HN 0.162 nan 8.150 nan 0.000 0.444 833 L N -0.797 120.393 121.223 -0.056 0.000 2.005 833 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 833 L C 2.577 179.629 176.870 0.304 0.000 1.072 833 L CA 1.104 55.915 54.840 -0.047 0.000 0.744 833 L CB -0.549 41.365 42.059 -0.241 0.000 0.895 833 L HN 0.351 nan 8.230 nan 0.000 0.433 834 L N -0.370 120.992 121.223 0.231 0.000 2.046 834 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 834 L C 2.807 179.916 176.870 0.398 0.000 1.077 834 L CA 1.554 56.582 54.840 0.314 0.000 0.747 834 L CB -0.658 41.568 42.059 0.278 0.000 0.896 834 L HN 0.410 nan 8.230 nan 0.000 0.432 835 S N -1.579 114.299 115.700 0.297 0.000 2.507 835 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 835 S C 1.551 176.380 174.600 0.382 0.000 0.988 835 S CA 1.177 59.555 58.200 0.296 0.000 0.944 835 S CB -0.507 62.805 63.200 0.187 0.000 0.762 835 S HN 0.579 nan 8.310 nan 0.000 0.526 836 T N -2.631 112.135 114.554 0.353 0.000 3.091 836 T HA 0.378 4.728 4.350 -0.000 0.000 0.277 836 T C 1.157 175.872 174.700 0.025 0.000 0.996 836 T CA -0.175 62.035 62.100 0.184 0.000 0.897 836 T CB -0.200 68.833 68.868 0.274 0.000 1.109 836 T HN 0.272 nan 8.240 nan 0.000 0.534 837 M N 2.441 122.150 119.600 0.181 0.000 2.279 837 M HA -0.132 4.347 4.480 -0.000 0.000 0.264 837 M C 2.430 178.494 176.300 -0.393 0.000 1.062 837 M CA 1.725 56.888 55.300 -0.227 0.000 1.099 837 M CB -0.319 32.091 32.600 -0.316 0.000 1.394 837 M HN 0.559 nan 8.290 nan 0.000 0.426 838 H N -1.734 117.309 119.070 -0.044 0.000 2.457 838 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 838 H C 1.768 176.998 175.328 -0.164 0.000 1.092 838 H CA 1.867 57.901 56.048 -0.023 0.000 1.309 838 H CB -1.681 28.180 29.762 0.164 0.000 1.382 838 H HN 0.508 nan 8.280 nan 0.000 0.535 839 T N -0.527 113.674 114.554 -0.590 0.000 3.085 839 T HA 0.033 4.383 4.350 -0.000 0.000 0.263 839 T C 1.793 176.248 174.700 -0.409 0.000 1.127 839 T CA 0.950 62.796 62.100 -0.423 0.000 1.103 839 T CB -0.546 68.095 68.868 -0.378 0.000 0.921 839 T HN 0.387 nan 8.240 nan 0.000 0.510 840 V N -2.201 117.363 119.914 -0.583 0.000 3.556 840 V HA 0.501 4.620 4.120 -0.000 0.000 0.287 840 V C 0.745 176.557 176.094 -0.470 0.000 1.422 840 V CA -0.708 61.242 62.300 -0.582 0.000 1.038 840 V CB -0.632 30.637 31.823 -0.924 0.000 0.850 840 V HN 0.332 nan 8.190 nan 0.000 0.437 841 L N 1.806 122.712 121.223 -0.528 0.000 2.483 841 L HA 0.215 4.555 4.340 -0.000 0.000 0.275 841 L C 0.696 177.300 176.870 -0.444 0.000 1.220 841 L CA -0.331 54.110 54.840 -0.665 0.000 0.833 841 L CB 0.254 41.782 42.059 -0.885 0.000 1.102 841 L HN 0.662 nan 8.230 nan 0.000 0.490 842 W N 1.217 122.389 121.300 -0.213 0.000 2.137 842 W HA 0.499 5.159 4.660 0.000 0.000 0.344 842 W C 0.119 176.564 176.519 -0.123 0.000 1.286 842 W CA -1.013 56.239 57.345 -0.155 0.000 1.240 842 W CB -0.102 29.296 29.460 -0.103 0.000 1.141 842 W HN 0.543 nan 8.180 nan 0.000 0.579 843 A N 2.654 125.537 122.820 0.105 0.000 2.520 843 A HA 0.501 4.821 4.320 -0.000 0.000 0.245 843 A C 1.374 179.057 177.584 0.166 0.000 1.072 843 A CA 0.690 52.764 52.037 0.062 0.000 0.761 843 A CB -0.532 18.504 19.000 0.059 0.000 1.004 843 A HN 2.094 nan 8.150 nan 0.000 0.499 844 G N 0.717 109.569 108.800 0.088 0.000 2.218 844 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 844 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 844 G C 0.221 175.184 174.900 0.104 0.000 0.994 844 G CA 0.195 45.381 45.100 0.143 0.000 0.637 844 G HN 0.870 nan 8.290 nan 0.000 0.505 845 E N 1.744 121.879 120.200 -0.108 0.000 2.299 845 E HA 0.449 4.799 4.350 -0.000 0.000 0.272 845 E C 1.375 177.888 176.600 -0.145 0.000 1.043 845 E CA 0.805 57.033 56.400 -0.287 0.000 0.895 845 E CB 0.867 29.958 29.700 -1.016 0.000 1.011 845 E HN 0.542 nan 8.360 nan 0.000 0.432 846 T N 0.766 115.292 114.554 -0.046 0.000 3.016 846 T HA 0.237 4.586 4.350 -0.000 0.000 0.271 846 T C 1.092 175.792 174.700 -0.001 0.000 0.968 846 T CA -0.256 61.834 62.100 -0.017 0.000 0.891 846 T CB 0.250 69.122 68.868 0.007 0.000 1.149 846 T HN 0.257 nan 8.240 nan 0.000 0.524 847 K N 0.097 120.511 120.400 0.024 0.000 2.098 847 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 847 K C 0.703 177.347 176.600 0.073 0.000 1.051 847 K CA 0.114 56.430 56.287 0.049 0.000 0.957 847 K CB 0.147 32.696 32.500 0.081 0.000 0.738 847 K HN 0.431 nan 8.250 nan 0.000 0.447 848 W N 3.687 124.918 121.300 -0.115 0.000 2.303 848 W HA 0.084 4.744 4.660 -0.000 0.000 0.318 848 W C -0.790 175.668 176.519 -0.103 0.000 1.362 848 W CA 0.127 57.407 57.345 -0.109 0.000 1.234 848 W CB 0.439 29.811 29.460 -0.147 0.000 1.248 848 W HN -0.087 nan 8.180 nan 0.000 0.546 849 K N 7.176 127.177 120.400 -0.664 0.000 2.185 849 K HA 0.294 4.614 4.320 -0.000 0.000 0.269 849 K C -2.185 173.935 176.600 -0.799 0.000 0.987 849 K CA -1.678 54.274 56.287 -0.559 0.000 0.865 849 K CB 1.160 33.418 32.500 -0.404 0.000 1.090 849 K HN 0.166 nan 8.250 nan 0.000 0.450 850 P HA -0.109 nan 4.420 nan 0.000 0.261 850 P C -0.818 176.274 177.300 -0.346 0.000 1.183 850 P CA -0.088 62.733 63.100 -0.466 0.000 0.761 850 P CB 0.505 31.770 31.700 -0.725 0.000 0.785 851 V N 4.382 124.204 119.914 -0.155 0.000 2.427 851 V HA 0.694 4.814 4.120 -0.000 0.000 0.286 851 V C 0.442 176.542 176.094 0.010 0.000 1.034 851 V CA -0.204 62.036 62.300 -0.099 0.000 0.893 851 V CB 1.215 33.007 31.823 -0.052 0.000 0.982 851 V HN 0.671 nan 8.190 nan 0.000 0.452 852 G N 5.221 114.009 108.800 -0.019 0.000 2.451 852 G HA2 0.385 4.345 3.960 -0.000 0.000 0.303 852 G HA3 0.385 4.345 3.960 -0.000 0.000 0.303 852 G C 0.659 175.579 174.900 0.033 0.000 1.166 852 G CA -0.719 44.389 45.100 0.015 0.000 0.884 852 G HN 0.649 nan 8.290 nan 0.000 0.514 853 M N 1.304 120.931 119.600 0.044 0.000 2.267 853 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 853 M C 2.762 179.081 176.300 0.031 0.000 1.063 853 M CA 1.341 56.667 55.300 0.044 0.000 1.090 853 M CB -1.265 31.361 32.600 0.045 0.000 1.392 853 M HN 0.669 nan 8.290 nan 0.000 0.422 854 A N 0.060 122.892 122.820 0.020 0.000 2.024 854 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 854 A C 1.439 179.031 177.584 0.012 0.000 1.164 854 A CA 1.707 53.752 52.037 0.013 0.000 0.643 854 A CB -0.508 18.494 19.000 0.004 0.000 0.806 854 A HN 0.408 nan 8.150 nan 0.000 0.451 855 D N -1.105 119.300 120.400 0.009 0.000 2.358 855 D HA 0.272 4.912 4.640 -0.000 0.000 0.224 855 D C 0.482 176.796 176.300 0.024 0.000 1.123 855 D CA 0.270 54.274 54.000 0.006 0.000 0.833 855 D CB 0.401 41.191 40.800 -0.018 0.000 0.946 855 D HN 0.413 nan 8.370 nan 0.000 0.505 856 L N -0.155 121.088 121.223 0.033 0.000 3.333 856 L HA 0.154 4.494 4.340 -0.000 0.000 0.299 856 L C 1.532 178.428 176.870 0.043 0.000 1.256 856 L CA -0.019 54.844 54.840 0.039 0.000 1.037 856 L CB 1.142 43.229 42.059 0.045 0.000 1.423 856 L HN -0.164 nan 8.230 nan 0.000 0.605 857 V N -0.734 119.208 119.914 0.047 0.000 2.255 857 V HA -0.115 4.005 4.120 -0.000 0.000 0.243 857 V C 1.542 177.684 176.094 0.081 0.000 1.038 857 V CA 2.026 64.360 62.300 0.056 0.000 1.008 857 V CB -0.480 31.370 31.823 0.045 0.000 0.645 857 V HN 0.638 nan 8.190 nan 0.000 0.449 858 T N -2.347 112.256 114.554 0.083 0.000 2.913 858 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 858 T C -1.662 173.135 174.700 0.162 0.000 1.008 858 T CA -1.670 60.495 62.100 0.109 0.000 1.067 858 T CB 1.309 70.228 68.868 0.086 0.000 0.996 858 T HN 0.047 nan 8.240 nan 0.000 0.513 859 P HA -0.100 nan 4.420 nan 0.000 0.217 859 P C 1.114 178.582 177.300 0.281 0.000 1.148 859 P CA 1.089 64.409 63.100 0.367 0.000 0.828 859 P CB 0.045 31.934 31.700 0.314 0.000 0.783 860 E N -0.405 119.908 120.200 0.190 0.000 2.077 860 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 860 E C 2.170 178.847 176.600 0.128 0.000 0.989 860 E CA 1.174 57.666 56.400 0.154 0.000 0.800 860 E CB -0.851 28.914 29.700 0.107 0.000 0.746 860 E HN 0.390 nan 8.360 nan 0.000 0.452 861 Q N 0.209 120.071 119.800 0.104 0.000 2.050 861 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 861 Q C 2.350 178.397 176.000 0.078 0.000 0.980 861 Q CA 1.581 57.429 55.803 0.075 0.000 0.840 861 Q CB -0.158 28.614 28.738 0.057 0.000 0.898 861 Q HN 0.175 nan 8.270 nan 0.000 0.424 862 V N 1.486 121.440 119.914 0.068 0.000 2.324 862 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 862 V C 2.285 178.449 176.094 0.117 0.000 1.060 862 V CA 2.139 64.447 62.300 0.013 0.000 1.042 862 V CB -0.605 31.052 31.823 -0.276 0.000 0.650 862 V HN 0.344 nan 8.190 nan 0.000 0.450 863 K N 0.330 120.853 120.400 0.204 0.000 2.026 863 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 863 K C 2.322 178.956 176.600 0.058 0.000 1.048 863 K CA 1.922 58.290 56.287 0.134 0.000 0.929 863 K CB -0.181 32.477 32.500 0.263 0.000 0.713 863 K HN 0.379 nan 8.250 nan 0.000 0.439 864 K N 0.218 120.664 120.400 0.076 0.000 2.032 864 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 864 K C 1.842 178.479 176.600 0.061 0.000 1.048 864 K CA 1.615 57.932 56.287 0.050 0.000 0.927 864 K CB 0.043 32.570 32.500 0.045 0.000 0.712 864 K HN 0.019 nan 8.250 nan 0.000 0.441 865 V N 0.432 120.405 119.914 0.098 0.000 2.453 865 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 865 V C 2.015 178.248 176.094 0.231 0.000 1.048 865 V CA 1.668 64.068 62.300 0.166 0.000 1.049 865 V CB -0.656 31.271 31.823 0.173 0.000 0.672 865 V HN 0.385 nan 8.190 nan 0.000 0.457 866 Y N 1.746 122.060 120.300 0.023 0.000 2.128 866 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 866 Y C 2.674 178.525 175.900 -0.081 0.000 1.154 866 Y CA 1.823 59.886 58.100 -0.062 0.000 1.149 866 Y CB -0.329 37.986 38.460 -0.242 0.000 0.976 866 Y HN 0.099 nan 8.280 nan 0.000 0.505 867 R N 0.295 120.629 120.500 -0.276 0.000 2.081 867 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 867 R C 2.320 178.538 176.300 -0.137 0.000 1.131 867 R CA 1.842 57.756 56.100 -0.310 0.000 0.960 867 R CB -0.263 29.951 30.300 -0.144 0.000 0.856 867 R HN 0.353 nan 8.270 nan 0.000 0.436 868 K N 0.351 120.762 120.400 0.017 0.000 2.026 868 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 868 K C 2.210 178.941 176.600 0.218 0.000 1.048 868 K CA 1.446 57.826 56.287 0.155 0.000 0.929 868 K CB -0.186 32.458 32.500 0.239 0.000 0.713 868 K HN 0.147 nan 8.250 nan 0.000 0.439 869 A N 1.282 124.205 122.820 0.173 0.000 1.883 869 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 869 A C 2.403 179.918 177.584 -0.116 0.000 1.186 869 A CA 2.056 54.003 52.037 -0.149 0.000 0.624 869 A CB -0.998 17.854 19.000 -0.248 0.000 0.822 869 A HN 0.217 nan 8.150 nan 0.000 0.444 870 V N -2.222 117.599 119.914 -0.156 0.000 2.490 870 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 870 V C 2.182 178.369 176.094 0.155 0.000 1.061 870 V CA 1.611 63.913 62.300 0.004 0.000 1.064 870 V CB -0.991 30.731 31.823 -0.168 0.000 0.670 870 V HN 0.402 nan 8.190 nan 0.000 0.461 871 L N 0.020 121.294 121.223 0.085 0.000 2.046 871 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 871 L C 2.700 179.652 176.870 0.137 0.000 1.077 871 L CA 1.994 56.902 54.840 0.113 0.000 0.747 871 L CB -0.661 41.437 42.059 0.065 0.000 0.896 871 L HN 0.350 nan 8.230 nan 0.000 0.432 872 V N 0.033 120.017 119.914 0.117 0.000 2.307 872 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 872 V C 2.171 178.392 176.094 0.212 0.000 1.045 872 V CA 1.608 63.981 62.300 0.123 0.000 1.024 872 V CB -0.349 31.484 31.823 0.018 0.000 0.651 872 V HN 0.454 nan 8.190 nan 0.000 0.449 873 V N -2.364 117.661 119.914 0.186 0.000 3.421 873 V HA 0.289 4.409 4.120 -0.000 0.000 0.316 873 V C 0.828 177.010 176.094 0.148 0.000 1.347 873 V CA -0.332 62.136 62.300 0.281 0.000 1.183 873 V CB -1.506 30.465 31.823 0.246 0.000 1.092 873 V HN 0.577 nan 8.190 nan 0.000 0.433 874 H N 2.440 121.511 119.070 0.003 0.000 3.070 874 H HA 0.191 4.746 4.556 -0.000 0.000 0.313 874 H C -1.491 173.649 175.328 -0.314 0.000 0.997 874 H CA -0.662 55.226 56.048 -0.267 0.000 1.438 874 H CB 1.430 31.102 29.762 -0.150 0.000 1.455 874 H HN 0.164 nan 8.280 nan 0.000 0.575 875 P HA -0.211 nan 4.420 nan 0.000 0.218 875 P C 1.408 178.651 177.300 -0.095 0.000 1.148 875 P CA 0.817 63.714 63.100 -0.339 0.000 0.822 875 P CB 0.018 31.439 31.700 -0.466 0.000 0.784 876 C N -0.052 119.335 119.300 0.145 0.000 2.436 876 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 876 C C 2.532 177.528 174.990 0.010 0.000 1.241 876 C CA 1.342 60.411 59.018 0.084 0.000 1.721 876 C CB -1.510 26.278 27.740 0.080 0.000 2.043 876 C HN 0.082 nan 8.230 nan 0.000 0.472 877 K N 0.512 120.931 120.400 0.032 0.000 2.103 877 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 877 K C 2.014 178.614 176.600 0.001 0.000 1.048 877 K CA 1.671 57.970 56.287 0.020 0.000 0.930 877 K CB -0.329 32.213 32.500 0.070 0.000 0.716 877 K HN 0.587 nan 8.250 nan 0.000 0.444 878 A N 0.256 123.067 122.820 -0.015 0.000 2.168 878 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 878 A C 0.560 177.982 177.584 -0.271 0.000 1.152 878 A CA 0.648 52.600 52.037 -0.142 0.000 0.716 878 A CB -0.408 18.534 19.000 -0.097 0.000 0.794 878 A HN 0.190 nan 8.150 nan 0.000 0.465 879 T N 0.578 115.029 114.554 -0.172 0.000 2.831 879 T HA 0.382 4.732 4.350 -0.000 0.000 0.291 879 T C 1.415 175.999 174.700 -0.194 0.000 0.981 879 T CA 1.184 63.183 62.100 -0.168 0.000 1.174 879 T CB 0.392 69.195 68.868 -0.109 0.000 0.929 879 T HN 1.302 nan 8.240 nan 0.000 0.532 880 G N 2.956 111.626 108.800 -0.216 0.000 2.199 880 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 880 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 880 G C 0.156 174.892 174.900 -0.274 0.000 0.982 880 G CA -0.353 44.625 45.100 -0.204 0.000 0.632 880 G HN 0.622 nan 8.290 nan 0.000 0.529 881 Q N -0.008 119.530 119.800 -0.437 0.000 2.260 881 Q HA 0.371 4.711 4.340 -0.000 0.000 0.242 881 Q C -1.322 174.301 176.000 -0.628 0.000 0.932 881 Q CA -1.525 53.893 55.803 -0.641 0.000 0.891 881 Q CB 1.113 29.103 28.738 -1.246 0.000 1.222 881 Q HN 0.125 nan 8.270 nan 0.000 0.453 882 P HA -0.152 nan 4.420 nan 0.000 0.219 882 P C 0.549 177.701 177.300 -0.246 0.000 1.146 882 P CA 1.438 64.389 63.100 -0.248 0.000 0.808 882 P CB -0.053 31.603 31.700 -0.074 0.000 0.779 883 Y N -1.958 118.161 120.300 -0.302 0.000 2.461 883 Y HA 0.339 4.889 4.550 0.000 0.000 0.277 883 Y C 1.877 177.507 175.900 -0.451 0.000 1.182 883 Y CA -0.686 57.220 58.100 -0.324 0.000 1.276 883 Y CB -1.286 36.666 38.460 -0.847 0.000 1.087 883 Y HN -0.026 nan 8.280 nan 0.000 0.519 884 E N 1.378 121.232 120.200 -0.575 0.000 2.070 884 E HA -0.373 3.976 4.350 -0.000 0.000 0.197 884 E C 2.188 178.607 176.600 -0.303 0.000 1.004 884 E CA 2.002 58.146 56.400 -0.427 0.000 0.805 884 E CB -0.105 29.365 29.700 -0.383 0.000 0.744 884 E HN 0.746 nan 8.360 nan 0.000 0.451 885 Q N -0.720 118.817 119.800 -0.438 0.000 2.096 885 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 885 Q C 1.927 177.776 176.000 -0.252 0.000 0.982 885 Q CA 2.019 57.578 55.803 -0.407 0.000 0.850 885 Q CB -0.207 28.185 28.738 -0.577 0.000 0.901 885 Q HN 0.529 nan 8.270 nan 0.000 0.422 886 Y N -0.510 119.818 120.300 0.047 0.000 2.220 886 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 886 Y C 2.491 178.500 175.900 0.183 0.000 1.129 886 Y CA 0.312 58.486 58.100 0.123 0.000 1.161 886 Y CB -0.361 38.205 38.460 0.176 0.000 0.997 886 Y HN 0.235 nan 8.280 nan 0.000 0.522 887 A N 0.956 123.944 122.820 0.280 0.000 1.883 887 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 887 A C 2.108 179.815 177.584 0.205 0.000 1.186 887 A CA 2.052 54.260 52.037 0.285 0.000 0.624 887 A CB -0.588 18.502 19.000 0.151 0.000 0.822 887 A HN 0.423 nan 8.150 nan 0.000 0.444 888 K N -0.993 119.467 120.400 0.101 0.000 2.057 888 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 888 K C 2.108 178.829 176.600 0.202 0.000 1.049 888 K CA 1.812 58.166 56.287 0.110 0.000 0.931 888 K CB -0.316 32.196 32.500 0.019 0.000 0.714 888 K HN 0.526 nan 8.250 nan 0.000 0.440 889 M N 0.383 120.094 119.600 0.185 0.000 2.117 889 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 889 M C 2.142 178.600 176.300 0.264 0.000 1.065 889 M CA 1.612 57.038 55.300 0.210 0.000 1.114 889 M CB -0.346 32.387 32.600 0.221 0.000 1.361 889 M HN 0.115 nan 8.290 nan 0.000 0.408 890 I N -0.830 119.918 120.570 0.295 0.000 2.202 890 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 890 I C 2.369 178.670 176.117 0.307 0.000 1.091 890 I CA 1.147 62.646 61.300 0.332 0.000 1.368 890 I CB -0.453 37.668 38.000 0.202 0.000 1.058 890 I HN 0.156 nan 8.210 nan 0.000 0.410 891 F N 1.559 121.582 119.950 0.121 0.000 2.091 891 F HA -0.308 4.219 4.527 -0.000 0.000 0.299 891 F C 2.494 178.350 175.800 0.094 0.000 1.103 891 F CA 1.846 59.888 58.000 0.069 0.000 1.228 891 F CB -0.155 38.844 39.000 -0.001 0.000 0.984 891 F HN -0.054 nan 8.300 nan 0.000 0.477 892 M N -0.278 119.402 119.600 0.134 0.000 2.200 892 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 892 M C 2.131 178.438 176.300 0.011 0.000 1.066 892 M CA 1.464 56.775 55.300 0.017 0.000 1.127 892 M CB -1.313 31.354 32.600 0.112 0.000 1.379 892 M HN 0.219 nan 8.290 nan 0.000 0.420 893 E N 1.066 121.314 120.200 0.081 0.000 2.106 893 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 893 E C 2.041 178.665 176.600 0.039 0.000 0.984 893 E CA 1.054 57.486 56.400 0.053 0.000 0.806 893 E CB -0.297 29.444 29.700 0.068 0.000 0.750 893 E HN 0.470 nan 8.360 nan 0.000 0.458 894 L N 0.360 121.637 121.223 0.091 0.000 2.046 894 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 894 L C 2.211 179.189 176.870 0.181 0.000 1.077 894 L CA 1.726 56.663 54.840 0.161 0.000 0.747 894 L CB -0.607 41.586 42.059 0.224 0.000 0.896 894 L HN 0.251 nan 8.230 nan 0.000 0.432 895 N N -0.244 118.484 118.700 0.046 0.000 2.104 895 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 895 N C 1.320 176.867 175.510 0.063 0.000 1.024 895 N CA 1.358 54.435 53.050 0.045 0.000 0.853 895 N CB -0.079 38.296 38.487 -0.187 0.000 1.008 895 N HN 0.301 nan 8.380 nan 0.000 0.424 896 D N 0.622 121.032 120.400 0.016 0.000 2.144 896 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 896 D C 1.888 178.186 176.300 -0.003 0.000 0.978 896 D CA 0.754 54.756 54.000 0.004 0.000 0.833 896 D CB -0.291 40.505 40.800 -0.007 0.000 0.961 896 D HN 0.269 nan 8.370 nan 0.000 0.470 897 A N 0.509 123.332 122.820 0.005 0.000 1.930 897 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 897 A C 2.121 179.707 177.584 0.003 0.000 1.175 897 A CA 0.934 52.967 52.037 -0.007 0.000 0.627 897 A CB -1.077 17.914 19.000 -0.015 0.000 0.815 897 A HN 0.469 nan 8.150 nan 0.000 0.443 898 W N 1.782 122.943 121.300 -0.231 0.000 2.381 898 W HA -0.211 4.449 4.660 -0.000 0.000 0.301 898 W C 2.395 178.836 176.519 -0.130 0.000 1.205 898 W CA 2.279 59.404 57.345 -0.366 0.000 1.285 898 W CB -0.306 28.575 29.460 -0.965 0.000 1.133 898 W HN 0.512 nan 8.180 nan 0.000 0.521 899 S N 0.189 115.802 115.700 -0.144 0.000 2.383 899 S HA -0.298 4.172 4.470 -0.000 0.000 0.227 899 S C 1.736 176.207 174.600 -0.215 0.000 1.026 899 S CA 1.598 59.683 58.200 -0.193 0.000 0.981 899 S CB -0.770 62.405 63.200 -0.042 0.000 0.818 899 S HN 0.531 nan 8.310 nan 0.000 0.472 900 E N 0.352 120.468 120.200 -0.140 0.000 2.051 900 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 900 E C 1.839 178.344 176.600 -0.158 0.000 0.991 900 E CA 1.271 57.599 56.400 -0.119 0.000 0.799 900 E CB -0.449 29.212 29.700 -0.065 0.000 0.748 900 E HN 0.576 nan 8.360 nan 0.000 0.449 901 F N 1.898 121.652 119.950 -0.326 0.000 2.095 901 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 901 F C 2.031 177.547 175.800 -0.474 0.000 1.104 901 F CA 2.040 59.813 58.000 -0.378 0.000 1.232 901 F CB -0.153 38.594 39.000 -0.422 0.000 0.987 901 F HN 0.063 nan 8.300 nan 0.000 0.475 902 E N -0.166 119.627 120.200 -0.677 0.000 2.153 902 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 902 E C 1.789 178.132 176.600 -0.428 0.000 0.988 902 E CA 1.082 57.093 56.400 -0.649 0.000 0.811 902 E CB -0.230 29.105 29.700 -0.607 0.000 0.746 902 E HN 0.457 nan 8.360 nan 0.000 0.466 903 N N 0.993 119.495 118.700 -0.331 0.000 2.244 903 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 903 N C 0.619 175.989 175.510 -0.232 0.000 1.016 903 N CA 0.623 53.536 53.050 -0.228 0.000 0.866 903 N CB -0.099 38.289 38.487 -0.166 0.000 0.980 903 N HN 0.260 nan 8.380 nan 0.000 0.430 904 Q N 0.000 119.620 119.800 -0.299 0.000 2.315 904 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 904 Q CA 0.000 55.641 55.803 -0.270 0.000 1.022 904 Q CB 0.000 28.529 28.738 -0.349 0.000 1.108 904 Q HN 0.000 nan 8.270 nan 0.000 0.481