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 3kze_1_B DATA FIRST_RESID 838 DATA SEQUENCE AMGKVTHSIH IEKSDTAADT YGFSLSSVEE DGIRRLYVNS VKETGLASKK DATA SEQUENCE GLKAGDEILE INNRAADALN SSMLKDFLSQ PSLGLLVRTY PEL 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 838 A HA 0.000 nan 4.320 nan 0.000 0.244 838 A C 0.000 177.603 177.584 0.031 0.000 1.274 838 A CA 0.000 52.050 52.037 0.023 0.000 0.836 838 A CB 0.000 19.013 19.000 0.022 0.000 0.831 839 M N 3.579 123.201 119.600 0.037 0.000 2.144 839 M HA 0.561 5.041 4.480 -0.000 0.000 0.356 839 M C 0.814 177.162 176.300 0.080 0.000 1.217 839 M CA 0.410 55.735 55.300 0.042 0.000 1.087 839 M CB 1.051 33.668 32.600 0.029 0.000 1.609 839 M HN 0.895 nan 8.290 nan 0.000 0.467 840 G N 4.425 113.269 108.800 0.073 0.000 3.086 840 G HA2 0.285 4.245 3.960 -0.000 0.000 0.159 840 G HA3 0.285 4.245 3.960 -0.000 0.000 0.159 840 G C -0.616 174.283 174.900 -0.002 0.000 1.654 840 G CA -0.559 44.612 45.100 0.119 0.000 1.078 840 G HN 0.700 nan 8.290 nan 0.000 0.558 841 K N -0.620 119.647 120.400 -0.221 0.000 2.219 841 K HA 0.447 4.767 4.320 -0.000 0.000 0.258 841 K C -0.277 176.225 176.600 -0.164 0.000 1.008 841 K CA -0.221 55.830 56.287 -0.394 0.000 0.928 841 K CB 1.546 33.749 32.500 -0.494 0.000 0.983 841 K HN 0.381 nan 8.250 nan 0.000 0.484 842 V N -2.136 117.701 119.914 -0.128 0.000 3.007 842 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 842 V C -0.636 175.456 176.094 -0.003 0.000 1.120 842 V CA -0.850 61.418 62.300 -0.053 0.000 0.980 842 V CB 2.017 33.814 31.823 -0.043 0.000 1.033 842 V HN 0.698 nan 8.190 nan 0.000 0.429 843 T N 3.483 118.049 114.554 0.020 0.000 2.824 843 T HA 0.806 5.156 4.350 -0.000 0.000 0.280 843 T C -0.662 174.119 174.700 0.136 0.000 0.995 843 T CA -0.129 62.001 62.100 0.050 0.000 1.009 843 T CB 0.718 69.582 68.868 -0.008 0.000 0.955 843 T HN 1.289 nan 8.240 nan 0.000 0.452 844 H N -1.312 117.725 119.070 -0.055 0.000 3.016 844 H HA 0.736 5.292 4.556 -0.001 0.000 0.362 844 H C -1.197 174.100 175.328 -0.050 0.000 1.233 844 H CA -1.069 54.951 56.048 -0.047 0.000 1.124 844 H CB 0.999 30.737 29.762 -0.040 0.000 1.850 844 H HN 0.394 nan 8.280 nan 0.000 0.549 845 S N 1.460 117.110 115.700 -0.083 0.000 2.480 845 S HA 0.432 4.902 4.470 -0.000 0.000 0.286 845 S C -0.282 174.242 174.600 -0.128 0.000 1.180 845 S CA -0.678 57.443 58.200 -0.131 0.000 1.075 845 S CB 0.204 63.372 63.200 -0.053 0.000 0.996 845 S HN 0.403 nan 8.310 nan 0.000 0.487 846 I N 2.606 123.072 120.570 -0.174 0.000 2.509 846 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 846 I C -0.608 175.479 176.117 -0.049 0.000 1.020 846 I CA -0.610 60.620 61.300 -0.117 0.000 1.088 846 I CB 1.815 39.689 38.000 -0.211 0.000 1.267 846 I HN 0.626 nan 8.210 nan 0.000 0.430 847 H N 6.186 125.201 119.070 -0.092 0.000 2.609 847 H HA 0.664 5.221 4.556 0.002 0.000 0.344 847 H C -1.326 173.973 175.328 -0.047 0.000 1.040 847 H CA -0.368 55.632 56.048 -0.081 0.000 1.216 847 H CB 1.350 31.079 29.762 -0.055 0.000 1.529 847 H HN 0.387 nan 8.280 nan 0.000 0.519 848 I N 3.959 124.279 120.570 -0.417 0.000 2.465 848 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 848 I C -0.668 175.418 176.117 -0.052 0.000 1.014 848 I CA -0.707 60.508 61.300 -0.141 0.000 1.093 848 I CB 2.211 40.135 38.000 -0.126 0.000 1.267 848 I HN 0.533 nan 8.210 nan 0.000 0.431 849 E N 5.117 125.391 120.200 0.123 0.000 2.218 849 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 849 E C -0.249 176.434 176.600 0.140 0.000 0.879 849 E CA -0.685 55.804 56.400 0.149 0.000 0.762 849 E CB 2.468 32.247 29.700 0.131 0.000 1.166 849 E HN 0.478 nan 8.360 nan 0.000 0.415 850 K N 0.739 121.192 120.400 0.089 0.000 2.280 850 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 850 K C 2.004 178.600 176.600 -0.007 0.000 1.047 850 K CA 1.315 57.578 56.287 -0.040 0.000 0.942 850 K CB 0.009 32.400 32.500 -0.180 0.000 0.739 850 K HN 0.420 nan 8.250 nan 0.000 0.457 851 S N 1.225 116.939 115.700 0.023 0.000 2.440 851 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 851 S C 1.348 175.963 174.600 0.025 0.000 1.010 851 S CA 1.384 59.597 58.200 0.022 0.000 0.972 851 S CB -0.224 62.995 63.200 0.033 0.000 0.774 851 S HN 0.163 nan 8.310 nan 0.000 0.501 852 D N 2.160 122.583 120.400 0.038 0.000 2.133 852 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 852 D C 1.767 178.082 176.300 0.025 0.000 0.997 852 D CA 2.113 56.136 54.000 0.038 0.000 0.840 852 D CB -0.333 40.498 40.800 0.052 0.000 0.947 852 D HN 0.794 nan 8.370 nan 0.000 0.452 853 T N -4.381 110.183 114.554 0.016 0.000 3.332 853 T HA 0.561 4.911 4.350 -0.000 0.000 0.304 853 T C 0.614 175.311 174.700 -0.004 0.000 0.971 853 T CA 0.338 62.443 62.100 0.008 0.000 0.954 853 T CB 0.376 69.251 68.868 0.011 0.000 1.175 853 T HN 0.144 nan 8.240 nan 0.000 0.519 854 A N 0.359 123.174 122.820 -0.009 0.000 2.687 854 A HA 0.203 4.523 4.320 -0.000 0.000 0.299 854 A C 0.782 178.344 177.584 -0.037 0.000 1.497 854 A CA 0.550 52.575 52.037 -0.020 0.000 0.751 854 A CB -2.247 16.746 19.000 -0.013 0.000 1.048 854 A HN 1.844 nan 8.150 nan 0.000 0.464 855 A N -0.600 122.186 122.820 -0.057 0.000 2.302 855 A HA 0.617 4.937 4.320 -0.000 0.000 0.285 855 A C 0.859 178.367 177.584 -0.126 0.000 1.105 855 A CA 0.243 52.231 52.037 -0.082 0.000 0.816 855 A CB 0.340 19.288 19.000 -0.087 0.000 1.067 855 A HN 0.410 nan 8.150 nan 0.000 0.489 856 D N -0.367 119.962 120.400 -0.118 0.000 2.366 856 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 856 D C 0.680 176.865 176.300 -0.191 0.000 1.022 856 D CA 1.680 55.601 54.000 -0.132 0.000 0.868 856 D CB 0.375 41.125 40.800 -0.082 0.000 0.953 856 D HN 0.728 nan 8.370 nan 0.000 0.514 857 T N -3.197 111.236 114.554 -0.202 0.000 2.883 857 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 857 T C 0.312 174.866 174.700 -0.243 0.000 1.117 857 T CA -0.702 61.259 62.100 -0.232 0.000 1.006 857 T CB 0.951 69.753 68.868 -0.111 0.000 1.191 857 T HN -0.194 nan 8.240 nan 0.000 0.508 858 Y N 0.550 120.856 120.300 0.009 0.000 2.490 858 Y HA 0.410 4.958 4.550 -0.003 0.000 0.285 858 Y C 2.113 178.122 175.900 0.182 0.000 1.117 858 Y CA 0.426 58.601 58.100 0.124 0.000 1.262 858 Y CB -0.196 38.434 38.460 0.284 0.000 1.043 858 Y HN 1.193 nan 8.280 nan 0.000 0.553 859 G N 0.694 109.616 108.800 0.202 0.000 2.248 859 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 859 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 859 G C -0.341 174.733 174.900 0.290 0.000 1.085 859 G CA 0.190 45.395 45.100 0.174 0.000 0.845 859 G HN 0.455 nan 8.290 nan 0.000 0.494 860 F N -1.480 118.523 119.950 0.088 0.000 2.711 860 F HA 0.875 5.407 4.527 0.007 0.000 0.313 860 F C -0.247 175.590 175.800 0.061 0.000 1.141 860 F CA -0.889 57.151 58.000 0.066 0.000 0.941 860 F CB 1.089 40.123 39.000 0.056 0.000 1.349 860 F HN 0.731 nan 8.300 nan 0.000 0.464 861 S N 1.640 117.442 115.700 0.171 0.000 2.599 861 S HA 0.871 5.341 4.470 -0.000 0.000 0.287 861 S C -1.996 172.732 174.600 0.212 0.000 1.105 861 S CA -0.691 57.543 58.200 0.056 0.000 0.899 861 S CB 2.078 65.297 63.200 0.031 0.000 1.100 861 S HN 0.832 nan 8.310 nan 0.000 0.482 862 L N 2.185 123.492 121.223 0.141 0.000 2.386 862 L HA 0.694 5.034 4.340 -0.000 0.000 0.271 862 L C -0.331 176.611 176.870 0.121 0.000 0.993 862 L CA -0.154 54.792 54.840 0.176 0.000 0.819 862 L CB 2.248 44.416 42.059 0.183 0.000 1.294 862 L HN 1.027 nan 8.230 nan 0.000 0.414 863 S N 0.643 116.430 115.700 0.145 0.000 2.451 863 S HA 0.679 5.149 4.470 -0.000 0.000 0.301 863 S C -0.248 174.437 174.600 0.142 0.000 1.116 863 S CA -0.674 57.602 58.200 0.127 0.000 1.093 863 S CB 1.519 64.791 63.200 0.120 0.000 1.017 863 S HN 0.528 nan 8.310 nan 0.000 0.482 864 S N 2.571 118.329 115.700 0.098 0.000 2.498 864 S HA 0.537 5.007 4.470 -0.000 0.000 0.324 864 S C -0.343 174.305 174.600 0.080 0.000 1.071 864 S CA -0.730 57.518 58.200 0.080 0.000 1.113 864 S CB -0.156 63.072 63.200 0.047 0.000 0.976 864 S HN 0.984 nan 8.310 nan 0.000 0.462 865 V N 2.870 122.846 119.914 0.103 0.000 2.394 865 V HA 0.712 4.832 4.120 -0.000 0.000 0.282 865 V C -0.657 175.474 176.094 0.062 0.000 1.031 865 V CA -0.792 61.560 62.300 0.087 0.000 0.881 865 V CB 1.230 33.123 31.823 0.116 0.000 0.982 865 V HN 0.734 nan 8.190 nan 0.000 0.451 866 E N 3.235 123.461 120.200 0.043 0.000 2.167 866 E HA 0.399 4.749 4.350 -0.000 0.000 0.247 866 E C -0.558 176.060 176.600 0.030 0.000 0.961 866 E CA -0.012 56.407 56.400 0.031 0.000 0.797 866 E CB 0.749 30.462 29.700 0.020 0.000 1.182 866 E HN 0.827 nan 8.360 nan 0.000 0.437 867 E N 1.113 121.334 120.200 0.035 0.000 2.175 867 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 867 E C 0.394 177.009 176.600 0.024 0.000 0.969 867 E CA 0.228 56.647 56.400 0.031 0.000 0.796 867 E CB 1.132 30.855 29.700 0.039 0.000 1.104 867 E HN 0.585 nan 8.360 nan 0.000 0.395 868 D N 2.143 122.555 120.400 0.019 0.000 3.059 868 D HA -0.252 4.388 4.640 -0.000 0.000 0.213 868 D C 1.071 177.379 176.300 0.013 0.000 1.144 868 D CA 1.583 55.592 54.000 0.015 0.000 0.975 868 D CB -2.019 38.791 40.800 0.016 0.000 1.125 868 D HN 1.005 nan 8.370 nan 0.000 0.412 869 G N -1.822 106.986 108.800 0.013 0.000 2.234 869 G HA2 0.048 4.008 3.960 -0.000 0.000 0.235 869 G HA3 0.048 4.008 3.960 -0.000 0.000 0.235 869 G C 0.340 175.246 174.900 0.011 0.000 0.997 869 G CA 0.404 45.510 45.100 0.010 0.000 0.623 869 G HN 1.548 nan 8.290 nan 0.000 0.514 870 I N 1.433 122.011 120.570 0.013 0.000 2.581 870 I HA 0.565 4.735 4.170 -0.000 0.000 0.288 870 I C 0.897 177.024 176.117 0.016 0.000 1.047 870 I CA -0.344 60.964 61.300 0.013 0.000 1.374 870 I CB 1.066 39.074 38.000 0.014 0.000 1.423 870 I HN 0.119 nan 8.210 nan 0.000 0.549 871 R N 5.415 125.921 120.500 0.009 0.000 2.562 871 R HA 0.757 5.097 4.340 -0.000 0.000 0.298 871 R C -0.831 175.464 176.300 -0.008 0.000 0.961 871 R CA -0.924 55.182 56.100 0.009 0.000 0.881 871 R CB 1.930 32.233 30.300 0.004 0.000 1.159 871 R HN 0.531 nan 8.270 nan 0.000 0.450 872 R N 2.080 122.578 120.500 -0.005 0.000 2.807 872 R HA 0.562 4.902 4.340 -0.000 0.000 0.276 872 R C -0.986 175.244 176.300 -0.116 0.000 0.979 872 R CA -0.930 55.115 56.100 -0.092 0.000 0.928 872 R CB 1.893 32.150 30.300 -0.072 0.000 1.191 872 R HN 0.307 nan 8.270 nan 0.000 0.471 873 L N 2.469 123.524 121.223 -0.279 0.000 2.381 873 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 873 L C -1.373 175.280 176.870 -0.362 0.000 0.988 873 L CA -0.780 53.956 54.840 -0.174 0.000 0.824 873 L CB 1.331 43.341 42.059 -0.082 0.000 1.263 873 L HN 0.521 nan 8.230 nan 0.000 0.410 874 Y N 1.350 121.676 120.300 0.043 0.000 2.485 874 Y HA 0.442 4.990 4.550 -0.003 0.000 0.345 874 Y C 0.022 175.961 175.900 0.065 0.000 0.998 874 Y CA -0.936 57.190 58.100 0.044 0.000 1.059 874 Y CB 2.193 40.678 38.460 0.042 0.000 1.234 874 Y HN 0.106 nan 8.280 nan 0.000 0.461 875 V N 2.653 122.700 119.914 0.222 0.000 2.439 875 V HA -0.002 4.118 4.120 -0.000 0.000 0.271 875 V C 0.575 176.774 176.094 0.174 0.000 1.040 875 V CA 0.011 62.419 62.300 0.181 0.000 1.002 875 V CB 0.765 32.648 31.823 0.101 0.000 1.000 875 V HN 0.876 nan 8.190 nan 0.000 0.477 876 N N 3.454 122.256 118.700 0.170 0.000 2.278 876 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 876 N C 0.537 176.110 175.510 0.106 0.000 1.023 876 N CA 0.947 54.070 53.050 0.122 0.000 0.862 876 N CB 0.407 38.957 38.487 0.105 0.000 1.003 876 N HN 0.802 nan 8.380 nan 0.000 0.431 877 S N -1.373 114.406 115.700 0.131 0.000 2.570 877 S HA 0.662 5.132 4.470 -0.000 0.000 0.270 877 S C -1.371 173.325 174.600 0.160 0.000 1.149 877 S CA -0.905 57.364 58.200 0.115 0.000 0.837 877 S CB 1.937 65.189 63.200 0.085 0.000 1.124 877 S HN -0.117 nan 8.310 nan 0.000 0.465 878 V N 1.679 121.671 119.914 0.130 0.000 2.623 878 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 878 V C -0.565 175.596 176.094 0.111 0.000 1.054 878 V CA -0.868 61.522 62.300 0.150 0.000 0.882 878 V CB 1.972 33.862 31.823 0.112 0.000 1.002 878 V HN 0.931 nan 8.190 nan 0.000 0.424 879 K N 2.994 123.467 120.400 0.121 0.000 2.383 879 K HA 0.180 4.500 4.320 -0.000 0.000 0.286 879 K C 0.608 177.253 176.600 0.075 0.000 1.051 879 K CA -0.193 56.145 56.287 0.085 0.000 0.974 879 K CB 1.334 33.882 32.500 0.080 0.000 0.968 879 K HN 0.668 nan 8.250 nan 0.000 0.475 880 E N 0.507 120.740 120.200 0.056 0.000 2.118 880 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 880 E C 1.543 178.170 176.600 0.045 0.000 0.992 880 E CA 1.834 58.262 56.400 0.047 0.000 0.804 880 E CB -0.166 29.555 29.700 0.036 0.000 0.741 880 E HN 0.740 nan 8.360 nan 0.000 0.458 881 T N -2.320 112.261 114.554 0.044 0.000 3.122 881 T HA 0.307 4.657 4.350 -0.000 0.000 0.250 881 T C 0.914 175.643 174.700 0.049 0.000 1.067 881 T CA -0.067 62.057 62.100 0.040 0.000 0.966 881 T CB 0.076 68.962 68.868 0.031 0.000 1.002 881 T HN 0.139 nan 8.240 nan 0.000 0.542 882 G N 0.495 109.335 108.800 0.067 0.000 2.547 882 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 882 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 882 G C 0.711 175.673 174.900 0.103 0.000 1.211 882 G CA -0.899 44.253 45.100 0.087 0.000 0.950 882 G HN 0.297 nan 8.290 nan 0.000 0.504 883 L N 0.380 121.683 121.223 0.133 0.000 2.046 883 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 883 L C 3.277 180.234 176.870 0.145 0.000 1.077 883 L CA 1.558 56.487 54.840 0.149 0.000 0.747 883 L CB -0.386 41.798 42.059 0.209 0.000 0.896 883 L HN 0.625 nan 8.230 nan 0.000 0.432 884 A N -0.977 121.955 122.820 0.186 0.000 1.902 884 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 884 A C 2.542 180.143 177.584 0.029 0.000 1.181 884 A CA 2.037 54.117 52.037 0.071 0.000 0.623 884 A CB -0.715 18.335 19.000 0.083 0.000 0.818 884 A HN 0.360 nan 8.150 nan 0.000 0.443 885 S N -0.530 115.211 115.700 0.068 0.000 2.368 885 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 885 S C 1.960 176.585 174.600 0.041 0.000 1.030 885 S CA 1.624 59.854 58.200 0.050 0.000 0.999 885 S CB -0.266 62.970 63.200 0.060 0.000 0.844 885 S HN 0.453 nan 8.310 nan 0.000 0.459 886 K N 1.072 121.501 120.400 0.049 0.000 2.280 886 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 886 K C 1.443 178.066 176.600 0.039 0.000 1.047 886 K CA 0.789 57.102 56.287 0.043 0.000 0.942 886 K CB -0.175 32.355 32.500 0.049 0.000 0.739 886 K HN 0.280 nan 8.250 nan 0.000 0.457 887 K N -0.508 119.913 120.400 0.035 0.000 2.387 887 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 887 K C 0.830 177.460 176.600 0.051 0.000 1.022 887 K CA 0.483 56.790 56.287 0.034 0.000 1.128 887 K CB 0.704 33.211 32.500 0.013 0.000 0.853 887 K HN 0.331 nan 8.250 nan 0.000 0.523 888 G N 1.193 110.019 108.800 0.043 0.000 2.179 888 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 888 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 888 G C -0.142 174.798 174.900 0.066 0.000 0.990 888 G CA -0.198 44.940 45.100 0.064 0.000 0.646 888 G HN 0.234 nan 8.290 nan 0.000 0.517 889 L N 1.253 122.475 121.223 -0.000 0.000 2.490 889 L HA 0.598 4.938 4.340 -0.000 0.000 0.274 889 L C 0.453 177.318 176.870 -0.009 0.000 1.201 889 L CA 0.647 55.452 54.840 -0.058 0.000 0.869 889 L CB 0.463 42.386 42.059 -0.226 0.000 1.123 889 L HN 0.258 nan 8.230 nan 0.000 0.484 890 K N 3.917 124.325 120.400 0.013 0.000 2.426 890 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 890 K C -0.791 175.843 176.600 0.057 0.000 0.941 890 K CA -0.932 55.381 56.287 0.042 0.000 0.808 890 K CB 1.637 34.171 32.500 0.057 0.000 1.265 890 K HN 0.690 nan 8.250 nan 0.000 0.432 891 A N 0.739 123.599 122.820 0.067 0.000 2.565 891 A HA 0.386 4.706 4.320 -0.000 0.000 0.237 891 A C 1.222 178.860 177.584 0.090 0.000 1.053 891 A CA 1.341 53.426 52.037 0.081 0.000 0.755 891 A CB -0.861 18.180 19.000 0.068 0.000 0.980 891 A HN 1.001 nan 8.150 nan 0.000 0.506 892 G N 1.974 110.842 108.800 0.113 0.000 2.195 892 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 892 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 892 G C -0.001 175.018 174.900 0.197 0.000 0.984 892 G CA 0.329 45.509 45.100 0.134 0.000 0.633 892 G HN 0.854 nan 8.290 nan 0.000 0.525 893 D N 0.920 121.412 120.400 0.153 0.000 2.400 893 D HA 0.422 5.062 4.640 -0.000 0.000 0.238 893 D C 0.546 176.931 176.300 0.141 0.000 1.157 893 D CA 0.299 54.371 54.000 0.121 0.000 0.889 893 D CB 0.869 41.697 40.800 0.046 0.000 1.199 893 D HN 0.533 nan 8.370 nan 0.000 0.436 894 E N 1.325 121.557 120.200 0.054 0.000 2.191 894 E HA 0.239 4.589 4.350 -0.000 0.000 0.278 894 E C -0.676 175.827 176.600 -0.163 0.000 0.972 894 E CA -0.753 55.565 56.400 -0.137 0.000 0.804 894 E CB 0.776 30.341 29.700 -0.225 0.000 1.110 894 E HN 0.196 nan 8.360 nan 0.000 0.394 895 I N 6.715 127.164 120.570 -0.201 0.000 2.301 895 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 895 I C 0.995 177.019 176.117 -0.155 0.000 1.046 895 I CA 0.115 61.322 61.300 -0.154 0.000 1.282 895 I CB 0.728 38.666 38.000 -0.103 0.000 1.409 895 I HN 0.768 nan 8.210 nan 0.000 0.484 896 L N 4.738 125.882 121.223 -0.131 0.000 2.249 896 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 896 L C 0.591 177.415 176.870 -0.077 0.000 1.090 896 L CA 0.751 55.527 54.840 -0.106 0.000 0.802 896 L CB 0.059 42.063 42.059 -0.092 0.000 0.947 896 L HN 0.576 nan 8.230 nan 0.000 0.453 897 E N -0.260 119.894 120.200 -0.076 0.000 2.356 897 E HA 0.560 4.910 4.350 -0.000 0.000 0.275 897 E C -1.219 175.348 176.600 -0.055 0.000 0.904 897 E CA -0.491 55.878 56.400 -0.053 0.000 0.757 897 E CB 3.099 32.766 29.700 -0.056 0.000 1.232 897 E HN -0.031 nan 8.360 nan 0.000 0.442 898 I N 2.408 122.964 120.570 -0.023 0.000 2.447 898 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 898 I C -0.514 175.521 176.117 -0.137 0.000 1.023 898 I CA -0.831 60.443 61.300 -0.043 0.000 1.083 898 I CB 1.563 39.609 38.000 0.076 0.000 1.245 898 I HN 0.506 nan 8.210 nan 0.000 0.434 899 N N 5.570 124.134 118.700 -0.228 0.000 2.727 899 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 899 N C 0.109 175.512 175.510 -0.179 0.000 1.048 899 N CA 0.952 53.820 53.050 -0.303 0.000 0.714 899 N CB -1.049 37.008 38.487 -0.716 0.000 0.959 899 N HN 0.836 nan 8.380 nan 0.000 0.544 900 N N -2.540 116.098 118.700 -0.104 0.000 2.828 900 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 900 N C -0.453 175.039 175.510 -0.031 0.000 1.044 900 N CA 1.136 54.149 53.050 -0.061 0.000 0.851 900 N CB -0.749 37.704 38.487 -0.057 0.000 1.136 900 N HN 0.608 nan 8.380 nan 0.000 0.572 901 R N 0.535 121.028 120.500 -0.012 0.000 2.393 901 R HA 0.684 5.024 4.340 -0.000 0.000 0.310 901 R C 0.253 176.567 176.300 0.023 0.000 0.968 901 R CA -0.304 55.816 56.100 0.033 0.000 0.867 901 R CB 1.407 31.774 30.300 0.111 0.000 1.124 901 R HN 0.174 nan 8.270 nan 0.000 0.450 902 A N 1.919 124.746 122.820 0.012 0.000 2.445 902 A HA 0.319 4.639 4.320 -0.000 0.000 0.242 902 A C 1.342 178.929 177.584 0.005 0.000 1.075 902 A CA 0.374 52.409 52.037 -0.003 0.000 0.777 902 A CB 0.410 19.405 19.000 -0.008 0.000 1.013 902 A HN 0.969 nan 8.150 nan 0.000 0.493 903 A N 1.747 124.558 122.820 -0.015 0.000 1.948 903 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 903 A C 1.512 179.092 177.584 -0.007 0.000 1.177 903 A CA 2.353 54.380 52.037 -0.016 0.000 0.636 903 A CB -0.861 18.107 19.000 -0.055 0.000 0.815 903 A HN 0.992 nan 8.150 nan 0.000 0.449 904 D N -0.444 119.949 120.400 -0.011 0.000 2.348 904 D HA 0.183 4.823 4.640 -0.000 0.000 0.216 904 D C 1.256 177.558 176.300 0.003 0.000 0.970 904 D CA 1.050 55.047 54.000 -0.005 0.000 0.889 904 D CB -0.212 40.584 40.800 -0.006 0.000 0.912 904 D HN 0.381 nan 8.370 nan 0.000 0.524 905 A N -0.150 122.676 122.820 0.009 0.000 2.308 905 A HA 0.319 4.639 4.320 -0.000 0.000 0.217 905 A C 0.705 178.301 177.584 0.020 0.000 1.216 905 A CA -0.303 51.744 52.037 0.016 0.000 0.864 905 A CB -0.200 18.814 19.000 0.024 0.000 0.902 905 A HN 0.228 nan 8.150 nan 0.000 0.499 906 L N 1.169 122.404 121.223 0.019 0.000 2.343 906 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 906 L C -0.042 176.818 176.870 -0.017 0.000 1.056 906 L CA -0.876 53.969 54.840 0.008 0.000 0.804 906 L CB 1.185 43.264 42.059 0.032 0.000 1.203 906 L HN 0.486 nan 8.230 nan 0.000 0.440 907 N N -0.783 117.889 118.700 -0.047 0.000 2.619 907 N HA 0.321 5.061 4.740 -0.000 0.000 0.294 907 N C 0.231 175.703 175.510 -0.063 0.000 1.279 907 N CA -0.873 52.149 53.050 -0.047 0.000 0.867 907 N CB 1.028 39.487 38.487 -0.047 0.000 1.329 907 N HN 0.348 nan 8.380 nan 0.000 0.557 908 S N -0.397 115.274 115.700 -0.049 0.000 2.370 908 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 908 S C 1.622 176.175 174.600 -0.079 0.000 1.033 908 S CA 1.609 59.779 58.200 -0.050 0.000 1.011 908 S CB -0.617 62.563 63.200 -0.034 0.000 0.852 908 S HN 0.604 nan 8.310 nan 0.000 0.457 909 S N 1.546 117.193 115.700 -0.089 0.000 2.359 909 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 909 S C 1.924 176.406 174.600 -0.196 0.000 1.035 909 S CA 1.400 59.532 58.200 -0.113 0.000 1.018 909 S CB -0.378 62.764 63.200 -0.097 0.000 0.876 909 S HN 0.454 nan 8.310 nan 0.000 0.448 910 M N 0.576 120.019 119.600 -0.263 0.000 2.132 910 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 910 M C 2.146 178.112 176.300 -0.556 0.000 1.065 910 M CA 1.282 56.260 55.300 -0.537 0.000 1.122 910 M CB -0.591 31.725 32.600 -0.473 0.000 1.365 910 M HN 0.231 nan 8.290 nan 0.000 0.411 911 L N 0.269 121.346 121.223 -0.244 0.000 1.989 911 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 911 L C 2.549 179.383 176.870 -0.061 0.000 1.071 911 L CA 1.619 56.405 54.840 -0.090 0.000 0.749 911 L CB -0.448 41.593 42.059 -0.029 0.000 0.890 911 L HN 0.279 nan 8.230 nan 0.000 0.431 912 K N -0.645 119.707 120.400 -0.079 0.000 2.097 912 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 912 K C 1.755 178.334 176.600 -0.035 0.000 1.049 912 K CA 1.599 57.859 56.287 -0.046 0.000 0.933 912 K CB -0.219 32.252 32.500 -0.049 0.000 0.717 912 K HN 0.266 nan 8.250 nan 0.000 0.442 913 D N 0.555 120.893 120.400 -0.103 0.000 2.078 913 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 913 D C 1.729 178.090 176.300 0.101 0.000 0.990 913 D CA 1.357 55.319 54.000 -0.064 0.000 0.827 913 D CB -0.075 40.612 40.800 -0.188 0.000 0.975 913 D HN -0.016 nan 8.370 nan 0.000 0.451 914 F N 0.688 120.652 119.950 0.024 0.000 2.126 914 F HA -0.049 4.477 4.527 -0.002 0.000 0.299 914 F C 2.466 178.300 175.800 0.056 0.000 1.096 914 F CA 0.565 58.583 58.000 0.031 0.000 1.255 914 F CB -1.110 37.899 39.000 0.015 0.000 0.997 914 F HN 0.058 nan 8.300 nan 0.000 0.479 915 L N -0.249 121.118 121.223 0.239 0.000 2.362 915 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 915 L C 2.134 179.132 176.870 0.213 0.000 1.134 915 L CA 1.367 56.316 54.840 0.181 0.000 0.807 915 L CB -0.707 41.394 42.059 0.069 0.000 0.927 915 L HN 0.235 nan 8.230 nan 0.000 0.447 916 S N -2.506 113.289 115.700 0.158 0.000 2.535 916 S HA 0.088 4.558 4.470 -0.000 0.000 0.214 916 S C 0.820 175.490 174.600 0.116 0.000 0.980 916 S CA -0.506 57.755 58.200 0.103 0.000 0.907 916 S CB 0.105 63.333 63.200 0.046 0.000 0.790 916 S HN 0.353 nan 8.310 nan 0.000 0.510 917 Q N 1.529 121.440 119.800 0.185 0.000 2.443 917 Q HA 0.221 4.561 4.340 -0.000 0.000 0.232 917 Q C -1.780 174.321 176.000 0.169 0.000 1.026 917 Q CA -1.874 54.026 55.803 0.160 0.000 0.924 917 Q CB 0.200 29.044 28.738 0.176 0.000 1.256 917 Q HN 0.153 nan 8.270 nan 0.000 0.519 918 P HA -0.091 nan 4.420 nan 0.000 0.226 918 P C -0.349 177.048 177.300 0.162 0.000 1.153 918 P CA 0.940 64.089 63.100 0.081 0.000 0.777 918 P CB 0.350 32.084 31.700 0.055 0.000 0.794 919 S N -1.444 114.369 115.700 0.187 0.000 2.588 919 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 919 S C -1.518 173.068 174.600 -0.023 0.000 1.130 919 S CA -0.876 57.389 58.200 0.108 0.000 0.855 919 S CB 1.690 64.932 63.200 0.071 0.000 1.116 919 S HN -0.081 nan 8.310 nan 0.000 0.472 920 L N 0.774 121.796 121.223 -0.335 0.000 2.526 920 L HA 0.800 5.140 4.340 -0.000 0.000 0.263 920 L C -0.378 176.194 176.870 -0.497 0.000 0.943 920 L CA 0.176 54.783 54.840 -0.389 0.000 0.859 920 L CB 1.773 43.501 42.059 -0.552 0.000 1.313 920 L HN 1.167 nan 8.230 nan 0.000 0.406 921 G N 4.868 113.504 108.800 -0.274 0.000 2.415 921 G HA2 0.691 4.651 3.960 -0.000 0.000 0.327 921 G HA3 0.691 4.651 3.960 -0.000 0.000 0.327 921 G C -1.586 173.219 174.900 -0.158 0.000 1.182 921 G CA -0.517 44.505 45.100 -0.130 0.000 0.924 921 G HN 0.587 nan 8.290 nan 0.000 0.470 922 L N 1.534 122.658 121.223 -0.164 0.000 2.381 922 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 922 L C -0.994 175.767 176.870 -0.181 0.000 0.997 922 L CA -1.079 53.652 54.840 -0.181 0.000 0.818 922 L CB 2.465 44.374 42.059 -0.251 0.000 1.310 922 L HN 0.368 nan 8.230 nan 0.000 0.416 923 L N 3.531 124.657 121.223 -0.161 0.000 2.280 923 L HA 0.631 4.971 4.340 -0.000 0.000 0.287 923 L C -0.828 175.928 176.870 -0.189 0.000 1.023 923 L CA -0.208 54.533 54.840 -0.165 0.000 0.819 923 L CB 1.582 43.576 42.059 -0.110 0.000 1.212 923 L HN 0.279 nan 8.230 nan 0.000 0.420 924 V N 5.470 125.226 119.914 -0.263 0.000 2.555 924 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 924 V C -0.186 175.837 176.094 -0.119 0.000 1.038 924 V CA -0.765 61.390 62.300 -0.242 0.000 0.887 924 V CB 1.832 33.418 31.823 -0.395 0.000 0.991 924 V HN 0.744 nan 8.190 nan 0.000 0.434 925 R N 2.066 122.523 120.500 -0.072 0.000 2.387 925 R HA 0.711 5.051 4.340 -0.000 0.000 0.314 925 R C -0.589 175.698 176.300 -0.022 0.000 0.958 925 R CA -0.024 56.051 56.100 -0.041 0.000 0.846 925 R CB 1.658 31.912 30.300 -0.077 0.000 1.147 925 R HN 0.866 nan 8.270 nan 0.000 0.447 926 T N 2.366 116.909 114.554 -0.018 0.000 2.864 926 T HA 0.400 4.750 4.350 -0.000 0.000 0.299 926 T C -1.639 173.003 174.700 -0.095 0.000 1.166 926 T CA -0.475 61.628 62.100 0.004 0.000 1.007 926 T CB 0.660 69.591 68.868 0.106 0.000 1.219 926 T HN 0.407 nan 8.240 nan 0.000 0.506 927 Y N 2.293 122.614 120.300 0.034 0.000 2.320 927 Y HA 0.449 4.998 4.550 -0.001 0.000 0.334 927 Y C -1.692 174.206 175.900 -0.002 0.000 1.055 927 Y CA -1.818 56.292 58.100 0.016 0.000 1.143 927 Y CB 0.822 39.292 38.460 0.018 0.000 1.193 927 Y HN 0.495 nan 8.280 nan 0.000 0.477 928 P HA -0.021 nan 4.420 nan 0.000 0.267 928 P C -0.821 176.519 177.300 0.067 0.000 1.200 928 P CA -0.030 63.106 63.100 0.060 0.000 0.772 928 P CB 0.551 32.278 31.700 0.045 0.000 0.855 929 E N 1.282 121.500 120.200 0.030 0.000 2.324 929 E HA 0.134 4.484 4.350 -0.000 0.000 0.271 929 E C -0.099 176.510 176.600 0.015 0.000 1.028 929 E CA -0.463 55.951 56.400 0.023 0.000 0.890 929 E CB 0.280 29.987 29.700 0.011 0.000 1.004 929 E HN 0.210 nan 8.360 nan 0.000 0.431 930 L N 0.000 121.229 121.223 0.009 0.000 2.949 930 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 930 L CA 0.000 54.841 54.840 0.002 0.000 0.813 930 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 930 L HN 0.000 nan 8.230 nan 0.000 0.502