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 2qwr_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 0.000 176.309 176.300 0.015 0.000 2.045 813 D CA 0.000 54.026 54.000 0.043 0.000 0.868 813 D CB 0.000 40.844 40.800 0.073 0.000 0.688 814 P HA -0.129 nan 4.420 nan 0.000 0.216 814 P C 0.994 178.240 177.300 -0.090 0.000 1.150 814 P CA 0.950 64.031 63.100 -0.031 0.000 0.837 814 P CB 0.199 31.886 31.700 -0.022 0.000 0.786 815 E N -0.454 119.655 120.200 -0.151 0.000 2.152 815 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 815 E C 1.932 178.257 176.600 -0.457 0.000 0.983 815 E CA 0.945 57.112 56.400 -0.389 0.000 0.818 815 E CB -0.098 29.218 29.700 -0.640 0.000 0.758 815 E HN 0.291 nan 8.360 nan 0.000 0.467 816 K N 0.436 120.711 120.400 -0.208 0.000 2.186 816 K HA -0.057 4.262 4.320 -0.002 0.000 0.202 816 K C 2.261 178.867 176.600 0.010 0.000 1.052 816 K CA 0.119 56.396 56.287 -0.017 0.000 0.965 816 K CB 0.052 32.651 32.500 0.166 0.000 0.746 816 K HN -0.025 nan 8.250 nan 0.000 0.457 817 L N 2.209 123.430 121.223 -0.003 0.000 2.012 817 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 817 L C 2.207 179.086 176.870 0.015 0.000 1.073 817 L CA 1.820 56.668 54.840 0.014 0.000 0.748 817 L CB -0.401 41.661 42.059 0.006 0.000 0.891 817 L HN 0.087 nan 8.230 nan 0.000 0.431 818 K N -0.424 119.959 120.400 -0.029 0.000 2.015 818 K HA -0.262 4.057 4.320 -0.002 0.000 0.220 818 K C 2.051 178.667 176.600 0.027 0.000 1.055 818 K CA 2.665 58.929 56.287 -0.038 0.000 0.951 818 K CB -0.410 32.012 32.500 -0.130 0.000 0.725 818 K HN 0.378 nan 8.250 nan 0.000 0.449 819 I N 0.842 121.420 120.570 0.013 0.000 2.226 819 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 819 I C 2.127 178.411 176.117 0.279 0.000 1.100 819 I CA 1.025 62.413 61.300 0.146 0.000 1.374 819 I CB -0.124 37.934 38.000 0.097 0.000 1.057 819 I HN 0.187 nan 8.210 nan 0.000 0.413 820 L N 0.023 121.345 121.223 0.165 0.000 2.217 820 L HA -0.157 4.182 4.340 -0.002 0.000 0.211 820 L C 2.355 179.295 176.870 0.118 0.000 1.107 820 L CA 1.170 56.092 54.840 0.137 0.000 0.783 820 L CB -0.405 41.711 42.059 0.095 0.000 0.919 820 L HN 0.250 nan 8.230 nan 0.000 0.442 821 E N -0.896 119.377 120.200 0.122 0.000 2.072 821 E HA -0.234 4.115 4.350 -0.002 0.000 0.190 821 E C 1.808 178.493 176.600 0.142 0.000 0.982 821 E CA 1.062 57.523 56.400 0.102 0.000 0.803 821 E CB -0.148 29.600 29.700 0.080 0.000 0.755 821 E HN 0.442 nan 8.360 nan 0.000 0.453 822 W N 1.613 122.900 121.300 -0.020 0.000 2.315 822 W HA -0.229 4.429 4.660 -0.002 0.000 0.323 822 W C 1.723 178.235 176.519 -0.011 0.000 1.233 822 W CA 1.712 59.042 57.345 -0.025 0.000 1.267 822 W CB -0.467 28.970 29.460 -0.038 0.000 1.160 822 W HN -0.035 nan 8.180 nan 0.000 0.474 823 I N 0.487 121.028 120.570 -0.049 0.000 2.194 823 I HA -0.340 3.829 4.170 -0.002 0.000 0.246 823 I C 2.629 178.648 176.117 -0.164 0.000 1.093 823 I CA 1.830 62.992 61.300 -0.231 0.000 1.355 823 I CB -0.719 37.263 38.000 -0.031 0.000 1.046 823 I HN 0.057 nan 8.210 nan 0.000 0.413 824 E N 0.750 120.914 120.200 -0.060 0.000 2.051 824 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 824 E C 2.263 178.826 176.600 -0.062 0.000 0.991 824 E CA 1.640 58.015 56.400 -0.042 0.000 0.799 824 E CB -0.342 29.357 29.700 -0.003 0.000 0.748 824 E HN 0.587 nan 8.360 nan 0.000 0.449 825 G N 1.065 109.827 108.800 -0.064 0.000 2.421 825 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.217 825 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.217 825 G C 1.499 176.341 174.900 -0.096 0.000 1.143 825 G CA 0.236 45.301 45.100 -0.058 0.000 0.784 825 G HN 0.087 nan 8.290 nan 0.000 0.541 826 K N 0.552 120.844 120.400 -0.180 0.000 2.426 826 K HA 0.073 4.392 4.320 -0.002 0.000 0.193 826 K C 0.407 176.903 176.600 -0.173 0.000 1.028 826 K CA 0.206 56.366 56.287 -0.212 0.000 1.047 826 K CB 0.359 32.626 32.500 -0.388 0.000 0.821 826 K HN 0.307 nan 8.250 nan 0.000 0.513 827 E N 0.760 120.872 120.200 -0.147 0.000 2.637 827 E HA -0.246 4.103 4.350 -0.002 0.000 0.265 827 E C -0.415 176.128 176.600 -0.096 0.000 1.073 827 E CA 0.389 56.729 56.400 -0.099 0.000 0.778 827 E CB -1.733 27.926 29.700 -0.068 0.000 1.362 827 E HN 0.393 nan 8.360 nan 0.000 0.413 828 R N -0.389 120.034 120.500 -0.128 0.000 3.516 828 R HA -0.231 4.108 4.340 -0.002 0.000 0.271 828 R C -0.343 175.907 176.300 -0.083 0.000 1.098 828 R CA 1.107 57.143 56.100 -0.108 0.000 0.732 828 R CB -1.780 28.479 30.300 -0.070 0.000 1.152 828 R HN 0.398 nan 8.270 nan 0.000 0.455 829 N N 0.425 119.064 118.700 -0.101 0.000 2.500 829 N HA 0.108 4.847 4.740 -0.002 0.000 0.236 829 N C 1.367 176.829 175.510 -0.080 0.000 1.022 829 N CA -0.267 52.741 53.050 -0.069 0.000 0.935 829 N CB 0.581 39.032 38.487 -0.060 0.000 1.147 829 N HN 0.272 nan 8.380 nan 0.000 0.512 830 I N 3.813 124.343 120.570 -0.067 0.000 2.113 830 I HA -0.340 3.829 4.170 -0.002 0.000 0.242 830 I C 2.126 178.217 176.117 -0.043 0.000 1.064 830 I CA 1.742 63.005 61.300 -0.062 0.000 1.320 830 I CB 0.015 37.953 38.000 -0.104 0.000 1.028 830 I HN 0.595 nan 8.210 nan 0.000 0.406 831 R N 0.220 120.674 120.500 -0.076 0.000 2.103 831 R HA -0.193 4.146 4.340 -0.002 0.000 0.242 831 R C 2.329 178.644 176.300 0.025 0.000 1.142 831 R CA 1.697 57.783 56.100 -0.024 0.000 0.960 831 R CB -0.696 29.584 30.300 -0.033 0.000 0.858 831 R HN 0.576 nan 8.270 nan 0.000 0.439 832 A N 0.660 123.477 122.820 -0.005 0.000 1.933 832 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 832 A C 2.118 179.712 177.584 0.017 0.000 1.175 832 A CA 1.137 53.174 52.037 -0.001 0.000 0.628 832 A CB -0.405 18.566 19.000 -0.050 0.000 0.814 832 A HN 0.192 nan 8.150 nan 0.000 0.444 833 L N -0.762 120.439 121.223 -0.036 0.000 2.072 833 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 833 L C 2.536 179.593 176.870 0.311 0.000 1.079 833 L CA 0.787 55.615 54.840 -0.019 0.000 0.752 833 L CB -0.472 41.455 42.059 -0.220 0.000 0.906 833 L HN 0.356 nan 8.230 nan 0.000 0.436 834 L N -0.402 120.965 121.223 0.240 0.000 2.017 834 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 834 L C 2.698 179.805 176.870 0.395 0.000 1.073 834 L CA 1.624 56.663 54.840 0.332 0.000 0.745 834 L CB -0.675 41.556 42.059 0.287 0.000 0.894 834 L HN 0.378 nan 8.230 nan 0.000 0.432 835 S N -1.687 114.183 115.700 0.282 0.000 2.595 835 S HA -0.083 4.386 4.470 -0.002 0.000 0.235 835 S C 1.341 176.145 174.600 0.339 0.000 0.974 835 S CA 0.991 59.358 58.200 0.279 0.000 0.942 835 S CB -0.548 62.754 63.200 0.170 0.000 0.766 835 S HN 0.599 nan 8.310 nan 0.000 0.536 836 T N -3.103 111.648 114.554 0.329 0.000 3.144 836 T HA 0.358 4.707 4.350 -0.002 0.000 0.290 836 T C 1.093 175.832 174.700 0.064 0.000 0.966 836 T CA -0.215 61.988 62.100 0.171 0.000 0.907 836 T CB -0.307 68.721 68.868 0.267 0.000 1.152 836 T HN 0.242 nan 8.240 nan 0.000 0.532 837 M N 2.466 122.187 119.600 0.201 0.000 2.279 837 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 837 M C 2.408 178.479 176.300 -0.381 0.000 1.062 837 M CA 1.809 56.996 55.300 -0.187 0.000 1.099 837 M CB -0.330 32.137 32.600 -0.223 0.000 1.394 837 M HN 0.580 nan 8.290 nan 0.000 0.426 838 H N -1.846 117.198 119.070 -0.043 0.000 2.518 838 H HA -0.067 4.488 4.556 -0.002 0.000 0.289 838 H C 1.597 176.837 175.328 -0.147 0.000 1.051 838 H CA 1.713 57.745 56.048 -0.026 0.000 1.280 838 H CB -1.225 28.665 29.762 0.214 0.000 1.380 838 H HN 0.489 nan 8.280 nan 0.000 0.566 839 T N -0.747 113.455 114.554 -0.586 0.000 3.088 839 T HA 0.061 4.410 4.350 -0.002 0.000 0.259 839 T C 1.764 176.223 174.700 -0.402 0.000 1.122 839 T CA 0.683 62.532 62.100 -0.419 0.000 1.095 839 T CB -0.406 68.245 68.868 -0.362 0.000 0.930 839 T HN 0.341 nan 8.240 nan 0.000 0.508 840 V N -1.887 117.682 119.914 -0.576 0.000 3.605 840 V HA 0.486 4.605 4.120 -0.002 0.000 0.284 840 V C 0.863 176.668 176.094 -0.481 0.000 1.386 840 V CA -0.705 61.243 62.300 -0.586 0.000 1.053 840 V CB -0.693 30.565 31.823 -0.942 0.000 0.857 840 V HN 0.327 nan 8.190 nan 0.000 0.436 841 L N 1.710 122.614 121.223 -0.532 0.000 2.483 841 L HA 0.175 4.514 4.340 -0.002 0.000 0.275 841 L C 0.597 177.193 176.870 -0.457 0.000 1.220 841 L CA -0.338 54.096 54.840 -0.676 0.000 0.833 841 L CB 0.242 41.780 42.059 -0.869 0.000 1.102 841 L HN 0.660 nan 8.230 nan 0.000 0.490 842 W N 1.318 122.484 121.300 -0.223 0.000 2.181 842 W HA 0.484 5.144 4.660 -0.001 0.000 0.335 842 W C 0.146 176.594 176.519 -0.117 0.000 1.310 842 W CA -1.011 56.244 57.345 -0.149 0.000 1.226 842 W CB -0.197 29.169 29.460 -0.157 0.000 1.155 842 W HN 0.542 nan 8.180 nan 0.000 0.565 843 A N 3.514 126.390 122.820 0.094 0.000 2.520 843 A HA 0.500 4.819 4.320 -0.002 0.000 0.245 843 A C 1.371 179.049 177.584 0.155 0.000 1.072 843 A CA 0.856 52.928 52.037 0.059 0.000 0.761 843 A CB -0.519 18.515 19.000 0.056 0.000 1.004 843 A HN 2.008 nan 8.150 nan 0.000 0.499 844 G N 0.874 109.733 108.800 0.097 0.000 2.541 844 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.201 844 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.201 844 G C 0.291 175.257 174.900 0.110 0.000 1.026 844 G CA 0.115 45.308 45.100 0.155 0.000 0.687 844 G HN 0.830 nan 8.290 nan 0.000 0.492 845 E N 2.088 122.272 120.200 -0.027 0.000 2.480 845 E HA 0.329 4.678 4.350 -0.002 0.000 0.258 845 E C 1.520 178.069 176.600 -0.086 0.000 0.984 845 E CA 1.084 57.373 56.400 -0.186 0.000 0.930 845 E CB 0.914 30.127 29.700 -0.812 0.000 0.936 845 E HN 0.665 nan 8.360 nan 0.000 0.466 846 T N 0.959 115.511 114.554 -0.004 0.000 2.975 846 T HA 0.167 4.516 4.350 -0.002 0.000 0.261 846 T C 1.115 175.834 174.700 0.031 0.000 0.984 846 T CA -0.409 61.698 62.100 0.011 0.000 0.911 846 T CB 0.242 69.125 68.868 0.025 0.000 1.127 846 T HN 0.078 nan 8.240 nan 0.000 0.514 847 K N 0.945 121.382 120.400 0.061 0.000 2.551 847 K HA 0.156 4.475 4.320 -0.002 0.000 0.192 847 K C -0.684 176.013 176.600 0.162 0.000 1.027 847 K CA -0.240 56.103 56.287 0.093 0.000 1.059 847 K CB -0.135 32.434 32.500 0.114 0.000 0.831 847 K HN 0.616 nan 8.250 nan 0.000 0.508 848 W N 1.763 123.005 121.300 -0.096 0.000 2.587 848 W HA 0.280 4.939 4.660 -0.002 0.000 0.324 848 W C -1.068 175.391 176.519 -0.100 0.000 1.008 848 W CA -0.733 56.552 57.345 -0.100 0.000 1.265 848 W CB 0.698 30.073 29.460 -0.142 0.000 1.328 848 W HN -0.315 nan 8.180 nan 0.000 0.432 849 K N 6.173 126.227 120.400 -0.578 0.000 2.234 849 K HA 0.292 4.611 4.320 -0.002 0.000 0.282 849 K C -2.142 173.975 176.600 -0.805 0.000 1.039 849 K CA -1.463 54.504 56.287 -0.533 0.000 0.928 849 K CB 1.164 33.434 32.500 -0.382 0.000 1.039 849 K HN 0.132 nan 8.250 nan 0.000 0.470 850 P HA -0.089 nan 4.420 nan 0.000 0.265 850 P C -0.912 176.167 177.300 -0.367 0.000 1.187 850 P CA -0.190 62.602 63.100 -0.513 0.000 0.766 850 P CB 0.579 31.808 31.700 -0.785 0.000 0.820 851 V N 3.293 123.096 119.914 -0.185 0.000 2.487 851 V HA 0.769 4.888 4.120 -0.002 0.000 0.298 851 V C 0.158 176.250 176.094 -0.004 0.000 1.028 851 V CA -0.322 61.906 62.300 -0.120 0.000 0.860 851 V CB 1.442 33.196 31.823 -0.115 0.000 0.991 851 V HN 0.667 nan 8.190 nan 0.000 0.427 852 G N 5.205 113.991 108.800 -0.023 0.000 2.528 852 G HA2 0.391 4.350 3.960 -0.002 0.000 0.289 852 G HA3 0.391 4.350 3.960 -0.002 0.000 0.289 852 G C 0.686 175.601 174.900 0.025 0.000 1.192 852 G CA -0.738 44.370 45.100 0.013 0.000 0.921 852 G HN 0.686 nan 8.290 nan 0.000 0.512 853 M N 0.854 120.474 119.600 0.033 0.000 2.149 853 M HA -0.125 4.354 4.480 -0.002 0.000 0.261 853 M C 2.903 179.214 176.300 0.019 0.000 1.064 853 M CA 1.520 56.837 55.300 0.030 0.000 1.102 853 M CB -1.712 30.906 32.600 0.030 0.000 1.369 853 M HN 0.661 nan 8.290 nan 0.000 0.408 854 A N 0.452 123.278 122.820 0.011 0.000 1.971 854 A HA -0.207 4.112 4.320 -0.002 0.000 0.222 854 A C 1.528 179.114 177.584 0.004 0.000 1.182 854 A CA 2.126 54.166 52.037 0.005 0.000 0.649 854 A CB -0.702 18.296 19.000 -0.004 0.000 0.818 854 A HN 0.503 nan 8.150 nan 0.000 0.458 855 D N -1.366 119.034 120.400 -0.000 0.000 2.388 855 D HA 0.314 4.953 4.640 -0.002 0.000 0.221 855 D C 0.242 176.550 176.300 0.013 0.000 1.133 855 D CA 0.219 54.217 54.000 -0.003 0.000 0.831 855 D CB 0.399 41.182 40.800 -0.028 0.000 0.962 855 D HN 0.429 nan 8.370 nan 0.000 0.502 856 L N 0.146 121.382 121.223 0.021 0.000 3.393 856 L HA 0.165 4.504 4.340 -0.002 0.000 0.319 856 L C 1.384 178.269 176.870 0.025 0.000 1.309 856 L CA -0.058 54.796 54.840 0.024 0.000 0.962 856 L CB 1.255 43.329 42.059 0.025 0.000 1.391 856 L HN -0.194 nan 8.230 nan 0.000 0.607 857 V N -0.964 118.971 119.914 0.035 0.000 2.256 857 V HA -0.060 4.059 4.120 -0.002 0.000 0.240 857 V C 1.525 177.661 176.094 0.070 0.000 1.036 857 V CA 1.879 64.205 62.300 0.044 0.000 1.008 857 V CB -0.165 31.680 31.823 0.037 0.000 0.648 857 V HN 0.650 nan 8.190 nan 0.000 0.453 858 T N -1.899 112.701 114.554 0.077 0.000 2.913 858 T HA 0.236 4.585 4.350 -0.002 0.000 0.287 858 T C -1.731 173.066 174.700 0.162 0.000 1.008 858 T CA -1.617 60.547 62.100 0.107 0.000 1.067 858 T CB 1.205 70.123 68.868 0.085 0.000 0.996 858 T HN 0.072 nan 8.240 nan 0.000 0.513 859 P HA -0.059 nan 4.420 nan 0.000 0.221 859 P C 1.049 178.529 177.300 0.301 0.000 1.145 859 P CA 0.881 64.208 63.100 0.379 0.000 0.795 859 P CB 0.059 31.949 31.700 0.318 0.000 0.775 860 E N -0.258 120.058 120.200 0.194 0.000 2.051 860 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 860 E C 2.168 178.852 176.600 0.140 0.000 0.991 860 E CA 1.271 57.764 56.400 0.156 0.000 0.799 860 E CB -0.893 28.870 29.700 0.105 0.000 0.748 860 E HN 0.355 nan 8.360 nan 0.000 0.449 861 Q N 0.116 119.983 119.800 0.113 0.000 2.050 861 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 861 Q C 2.311 178.365 176.000 0.089 0.000 0.980 861 Q CA 1.559 57.411 55.803 0.081 0.000 0.840 861 Q CB -0.133 28.640 28.738 0.057 0.000 0.898 861 Q HN 0.144 nan 8.270 nan 0.000 0.424 862 V N 1.273 121.240 119.914 0.089 0.000 2.255 862 V HA -0.336 3.783 4.120 -0.002 0.000 0.247 862 V C 2.258 178.454 176.094 0.170 0.000 1.051 862 V CA 2.147 64.475 62.300 0.048 0.000 1.018 862 V CB -0.627 31.053 31.823 -0.239 0.000 0.641 862 V HN 0.349 nan 8.190 nan 0.000 0.445 863 K N 0.385 120.953 120.400 0.280 0.000 1.987 863 K HA -0.291 4.028 4.320 -0.002 0.000 0.216 863 K C 2.382 179.031 176.600 0.080 0.000 1.051 863 K CA 2.309 58.703 56.287 0.178 0.000 0.942 863 K CB -0.338 32.345 32.500 0.306 0.000 0.722 863 K HN 0.367 nan 8.250 nan 0.000 0.444 864 K N 0.402 120.859 120.400 0.096 0.000 2.074 864 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 864 K C 1.844 178.481 176.600 0.062 0.000 1.048 864 K CA 1.855 58.179 56.287 0.062 0.000 0.926 864 K CB -0.040 32.493 32.500 0.055 0.000 0.713 864 K HN 0.098 nan 8.250 nan 0.000 0.444 865 V N 0.570 120.539 119.914 0.092 0.000 2.453 865 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 865 V C 2.127 178.348 176.094 0.210 0.000 1.048 865 V CA 1.668 64.051 62.300 0.139 0.000 1.049 865 V CB -0.714 31.189 31.823 0.133 0.000 0.672 865 V HN 0.381 nan 8.190 nan 0.000 0.457 866 Y N 1.835 122.143 120.300 0.013 0.000 2.128 866 Y HA -0.239 4.310 4.550 -0.002 0.000 0.284 866 Y C 2.620 178.463 175.900 -0.095 0.000 1.154 866 Y CA 1.774 59.831 58.100 -0.072 0.000 1.149 866 Y CB -0.271 38.020 38.460 -0.281 0.000 0.976 866 Y HN 0.092 nan 8.280 nan 0.000 0.505 867 R N 0.155 120.514 120.500 -0.236 0.000 2.189 867 R HA -0.088 4.251 4.340 -0.002 0.000 0.223 867 R C 2.102 178.336 176.300 -0.110 0.000 1.092 867 R CA 1.358 57.295 56.100 -0.271 0.000 0.989 867 R CB -0.104 30.121 30.300 -0.125 0.000 0.876 867 R HN 0.356 nan 8.270 nan 0.000 0.457 868 K N 0.001 120.410 120.400 0.016 0.000 2.186 868 K HA 0.062 4.381 4.320 -0.002 0.000 0.202 868 K C 2.075 178.825 176.600 0.249 0.000 1.052 868 K CA 0.911 57.290 56.287 0.154 0.000 0.965 868 K CB 0.083 32.701 32.500 0.195 0.000 0.746 868 K HN 0.093 nan 8.250 nan 0.000 0.457 869 A N 1.379 124.298 122.820 0.164 0.000 1.877 869 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 869 A C 2.357 179.854 177.584 -0.146 0.000 1.186 869 A CA 1.857 53.806 52.037 -0.145 0.000 0.620 869 A CB -0.903 17.998 19.000 -0.166 0.000 0.822 869 A HN 0.181 nan 8.150 nan 0.000 0.443 870 V N -1.738 118.060 119.914 -0.193 0.000 2.626 870 V HA -0.178 3.941 4.120 -0.002 0.000 0.252 870 V C 2.239 178.435 176.094 0.169 0.000 1.067 870 V CA 1.789 64.072 62.300 -0.028 0.000 1.081 870 V CB -1.033 30.660 31.823 -0.217 0.000 0.686 870 V HN 0.452 nan 8.190 nan 0.000 0.468 871 L N -0.045 121.238 121.223 0.100 0.000 1.994 871 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 871 L C 2.764 179.724 176.870 0.150 0.000 1.071 871 L CA 1.780 56.699 54.840 0.133 0.000 0.745 871 L CB -0.717 41.391 42.059 0.081 0.000 0.892 871 L HN 0.244 nan 8.230 nan 0.000 0.431 872 V N 0.160 120.146 119.914 0.120 0.000 2.282 872 V HA -0.257 3.862 4.120 -0.002 0.000 0.249 872 V C 2.128 178.362 176.094 0.233 0.000 1.057 872 V CA 2.104 64.479 62.300 0.125 0.000 1.032 872 V CB -0.503 31.300 31.823 -0.033 0.000 0.645 872 V HN 0.511 nan 8.190 nan 0.000 0.447 873 V N -2.945 117.086 119.914 0.195 0.000 3.596 873 V HA 0.275 4.394 4.120 -0.002 0.000 0.289 873 V C 0.943 177.131 176.094 0.156 0.000 1.336 873 V CA -0.219 62.256 62.300 0.291 0.000 1.137 873 V CB -1.423 30.545 31.823 0.240 0.000 0.966 873 V HN 0.581 nan 8.190 nan 0.000 0.428 874 H N 2.573 121.646 119.070 0.005 0.000 3.125 874 H HA 0.139 4.694 4.556 -0.002 0.000 0.310 874 H C -1.594 173.542 175.328 -0.320 0.000 0.980 874 H CA -0.527 55.351 56.048 -0.284 0.000 1.422 874 H CB 1.331 31.009 29.762 -0.139 0.000 1.432 874 H HN 0.169 nan 8.280 nan 0.000 0.577 875 P HA -0.156 nan 4.420 nan 0.000 0.228 875 P C 0.915 178.141 177.300 -0.123 0.000 1.151 875 P CA 0.685 63.594 63.100 -0.317 0.000 0.770 875 P CB 0.088 31.513 31.700 -0.459 0.000 0.786 876 C N -0.493 118.837 119.300 0.050 0.000 2.522 876 C HA 0.050 4.509 4.460 -0.002 0.000 0.280 876 C C 2.307 177.276 174.990 -0.035 0.000 1.303 876 C CA 0.926 59.956 59.018 0.019 0.000 1.709 876 C CB -1.193 26.573 27.740 0.044 0.000 2.071 876 C HN 0.040 nan 8.230 nan 0.000 0.492 877 K N 1.835 122.228 120.400 -0.011 0.000 2.097 877 K HA 0.092 4.411 4.320 -0.002 0.000 0.206 877 K C 1.960 178.534 176.600 -0.044 0.000 1.049 877 K CA 1.619 57.899 56.287 -0.011 0.000 0.933 877 K CB -0.747 31.780 32.500 0.045 0.000 0.717 877 K HN 0.517 nan 8.250 nan 0.000 0.442 878 A N 0.671 123.452 122.820 -0.065 0.000 2.209 878 A HA -0.013 4.306 4.320 -0.002 0.000 0.212 878 A C 0.439 177.819 177.584 -0.340 0.000 1.158 878 A CA 0.488 52.389 52.037 -0.228 0.000 0.742 878 A CB -0.748 18.164 19.000 -0.148 0.000 0.790 878 A HN 0.207 nan 8.150 nan 0.000 0.472 879 T N 0.442 114.868 114.554 -0.214 0.000 2.829 879 T HA 0.392 4.741 4.350 -0.002 0.000 0.293 879 T C 1.452 176.019 174.700 -0.223 0.000 0.970 879 T CA 1.143 63.125 62.100 -0.196 0.000 1.168 879 T CB 0.520 69.311 68.868 -0.128 0.000 0.911 879 T HN 1.272 nan 8.240 nan 0.000 0.535 880 G N 2.961 111.618 108.800 -0.238 0.000 2.241 880 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 880 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 880 G C 0.213 174.934 174.900 -0.300 0.000 0.998 880 G CA -0.375 44.591 45.100 -0.222 0.000 0.621 880 G HN 0.624 nan 8.290 nan 0.000 0.519 881 Q N 0.344 119.862 119.800 -0.470 0.000 2.354 881 Q HA 0.328 4.667 4.340 -0.002 0.000 0.244 881 Q C -1.420 174.196 176.000 -0.641 0.000 0.969 881 Q CA -1.118 54.276 55.803 -0.682 0.000 0.885 881 Q CB 1.101 29.046 28.738 -1.322 0.000 1.241 881 Q HN 0.167 nan 8.270 nan 0.000 0.461 882 P HA -0.106 nan 4.420 nan 0.000 0.225 882 P C 0.441 177.594 177.300 -0.244 0.000 1.148 882 P CA 1.224 64.172 63.100 -0.254 0.000 0.779 882 P CB -0.037 31.613 31.700 -0.083 0.000 0.780 883 Y N -2.181 117.933 120.300 -0.311 0.000 2.458 883 Y HA 0.383 4.933 4.550 -0.001 0.000 0.256 883 Y C 1.888 177.497 175.900 -0.485 0.000 1.159 883 Y CA -0.799 57.107 58.100 -0.323 0.000 1.261 883 Y CB -1.127 37.057 38.460 -0.460 0.000 1.119 883 Y HN -0.095 nan 8.280 nan 0.000 0.524 884 E N 1.488 121.302 120.200 -0.644 0.000 2.136 884 E HA -0.406 3.943 4.350 -0.002 0.000 0.208 884 E C 2.128 178.540 176.600 -0.312 0.000 1.035 884 E CA 2.381 58.499 56.400 -0.469 0.000 0.838 884 E CB -0.160 29.291 29.700 -0.414 0.000 0.748 884 E HN 0.740 nan 8.360 nan 0.000 0.459 885 Q N -1.248 118.277 119.800 -0.458 0.000 2.291 885 Q HA -0.173 4.166 4.340 -0.002 0.000 0.206 885 Q C 1.484 177.359 176.000 -0.208 0.000 0.976 885 Q CA 1.554 57.123 55.803 -0.390 0.000 0.875 885 Q CB 0.003 28.427 28.738 -0.524 0.000 0.927 885 Q HN 0.572 nan 8.270 nan 0.000 0.450 886 Y N -1.606 118.743 120.300 0.081 0.000 2.389 886 Y HA 0.145 4.694 4.550 -0.001 0.000 0.292 886 Y C 2.361 178.377 175.900 0.193 0.000 1.117 886 Y CA -0.014 58.170 58.100 0.141 0.000 1.195 886 Y CB -0.100 38.469 38.460 0.183 0.000 1.076 886 Y HN 0.151 nan 8.280 nan 0.000 0.548 887 A N 1.288 124.302 122.820 0.324 0.000 1.892 887 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 887 A C 2.046 179.749 177.584 0.199 0.000 1.188 887 A CA 2.150 54.364 52.037 0.295 0.000 0.631 887 A CB -0.600 18.492 19.000 0.152 0.000 0.822 887 A HN 0.401 nan 8.150 nan 0.000 0.447 888 K N -1.118 119.342 120.400 0.101 0.000 2.009 888 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 888 K C 2.143 178.871 176.600 0.213 0.000 1.049 888 K CA 1.906 58.255 56.287 0.105 0.000 0.929 888 K CB -0.309 32.207 32.500 0.025 0.000 0.714 888 K HN 0.498 nan 8.250 nan 0.000 0.440 889 M N 0.243 119.968 119.600 0.208 0.000 2.108 889 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 889 M C 2.087 178.555 176.300 0.281 0.000 1.066 889 M CA 1.611 57.050 55.300 0.232 0.000 1.107 889 M CB -0.230 32.519 32.600 0.248 0.000 1.356 889 M HN 0.137 nan 8.290 nan 0.000 0.406 890 I N -1.278 119.474 120.570 0.303 0.000 2.277 890 I HA -0.245 3.924 4.170 -0.002 0.000 0.243 890 I C 2.174 178.484 176.117 0.322 0.000 1.094 890 I CA 0.830 62.335 61.300 0.342 0.000 1.393 890 I CB -0.411 37.692 38.000 0.172 0.000 1.078 890 I HN 0.118 nan 8.210 nan 0.000 0.417 891 F N 1.526 121.548 119.950 0.120 0.000 2.048 891 F HA -0.379 4.147 4.527 -0.001 0.000 0.296 891 F C 2.548 178.406 175.800 0.096 0.000 1.109 891 F CA 2.029 60.068 58.000 0.064 0.000 1.214 891 F CB -0.278 38.720 39.000 -0.003 0.000 0.963 891 F HN -0.031 nan 8.300 nan 0.000 0.491 892 M N -0.403 119.316 119.600 0.197 0.000 2.117 892 M HA -0.184 4.295 4.480 -0.002 0.000 0.262 892 M C 2.159 178.489 176.300 0.050 0.000 1.065 892 M CA 1.782 57.132 55.300 0.083 0.000 1.114 892 M CB -1.483 31.204 32.600 0.146 0.000 1.361 892 M HN 0.233 nan 8.290 nan 0.000 0.408 893 E N 0.798 121.062 120.200 0.106 0.000 2.150 893 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 893 E C 2.042 178.672 176.600 0.051 0.000 0.985 893 E CA 1.002 57.443 56.400 0.068 0.000 0.814 893 E CB -0.287 29.463 29.700 0.084 0.000 0.752 893 E HN 0.497 nan 8.360 nan 0.000 0.466 894 L N 0.198 121.483 121.223 0.104 0.000 2.056 894 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 894 L C 2.150 179.140 176.870 0.200 0.000 1.078 894 L CA 1.469 56.411 54.840 0.170 0.000 0.749 894 L CB -0.504 41.687 42.059 0.221 0.000 0.901 894 L HN 0.224 nan 8.230 nan 0.000 0.433 895 N N -0.192 118.540 118.700 0.054 0.000 2.104 895 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 895 N C 1.262 176.828 175.510 0.093 0.000 1.024 895 N CA 1.374 54.460 53.050 0.059 0.000 0.853 895 N CB -0.040 38.353 38.487 -0.157 0.000 1.008 895 N HN 0.315 nan 8.380 nan 0.000 0.424 896 D N 0.788 121.214 120.400 0.043 0.000 2.117 896 D HA -0.047 4.592 4.640 -0.002 0.000 0.198 896 D C 1.999 178.309 176.300 0.016 0.000 0.982 896 D CA 0.761 54.775 54.000 0.024 0.000 0.828 896 D CB -0.434 40.371 40.800 0.008 0.000 0.967 896 D HN 0.235 nan 8.370 nan 0.000 0.464 897 A N 1.300 124.134 122.820 0.023 0.000 1.873 897 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 897 A C 2.161 179.762 177.584 0.029 0.000 1.193 897 A CA 1.512 53.554 52.037 0.010 0.000 0.629 897 A CB -1.343 17.660 19.000 0.005 0.000 0.826 897 A HN 0.512 nan 8.150 nan 0.000 0.447 898 W N 1.581 122.767 121.300 -0.191 0.000 2.402 898 W HA -0.186 4.473 4.660 -0.002 0.000 0.286 898 W C 2.347 178.800 176.519 -0.109 0.000 1.221 898 W CA 2.243 59.403 57.345 -0.309 0.000 1.257 898 W CB -0.247 28.662 29.460 -0.918 0.000 1.120 898 W HN 0.530 nan 8.180 nan 0.000 0.551 899 S N 0.026 115.647 115.700 -0.132 0.000 2.406 899 S HA -0.163 4.306 4.470 -0.002 0.000 0.228 899 S C 1.560 176.035 174.600 -0.208 0.000 1.020 899 S CA 1.122 59.206 58.200 -0.192 0.000 0.965 899 S CB -0.622 62.559 63.200 -0.031 0.000 0.798 899 S HN 0.306 nan 8.310 nan 0.000 0.488 900 E N 0.264 120.387 120.200 -0.129 0.000 2.110 900 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 900 E C 1.694 178.209 176.600 -0.143 0.000 0.988 900 E CA 1.168 57.502 56.400 -0.109 0.000 0.804 900 E CB -0.310 29.357 29.700 -0.055 0.000 0.745 900 E HN 0.689 nan 8.360 nan 0.000 0.458 901 F N 2.148 121.890 119.950 -0.346 0.000 2.186 901 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 901 F C 2.104 177.588 175.800 -0.527 0.000 1.090 901 F CA 1.344 59.095 58.000 -0.416 0.000 1.307 901 F CB 0.025 38.751 39.000 -0.456 0.000 1.019 901 F HN -0.073 nan 8.300 nan 0.000 0.489 902 E N -0.119 119.619 120.200 -0.771 0.000 2.106 902 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 902 E C 1.778 178.103 176.600 -0.457 0.000 0.984 902 E CA 1.146 57.118 56.400 -0.713 0.000 0.806 902 E CB -0.154 29.185 29.700 -0.602 0.000 0.750 902 E HN 0.440 nan 8.360 nan 0.000 0.458 903 N N 0.784 119.279 118.700 -0.343 0.000 2.216 903 N HA -0.077 4.662 4.740 -0.002 0.000 0.183 903 N C 0.774 176.146 175.510 -0.229 0.000 1.017 903 N CA 0.483 53.395 53.050 -0.231 0.000 0.861 903 N CB -0.135 38.256 38.487 -0.162 0.000 0.986 903 N HN 0.207 nan 8.380 nan 0.000 0.428 904 Q N 0.000 119.637 119.800 -0.271 0.000 2.315 904 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 904 Q CA 0.000 55.660 55.803 -0.239 0.000 1.022 904 Q CB 0.000 28.573 28.738 -0.275 0.000 1.108 904 Q HN 0.000 nan 8.270 nan 0.000 0.481