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 1tcz_1_E DATA FIRST_RESID 815 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 815 S HA 0.000 nan 4.470 nan 0.000 0.327 815 S C 0.000 174.529 174.600 -0.119 0.000 1.055 815 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 815 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 816 D N 3.994 124.313 120.400 -0.134 0.000 2.414 816 D HA 0.352 4.992 4.640 0.001 0.000 0.242 816 D C -2.197 173.984 176.300 -0.200 0.000 1.129 816 D CA -0.647 53.272 54.000 -0.135 0.000 0.885 816 D CB -0.004 40.727 40.800 -0.115 0.000 1.198 816 D HN 0.269 nan 8.370 nan 0.000 0.437 817 P HA 0.210 nan 4.420 nan 0.000 0.271 817 P C -0.917 176.118 177.300 -0.441 0.000 1.218 817 P CA -0.547 62.339 63.100 -0.357 0.000 0.780 817 P CB 0.746 32.171 31.700 -0.458 0.000 0.901 818 A N 3.547 126.153 122.820 -0.357 0.000 2.582 818 A HA 0.292 4.613 4.320 0.001 0.000 0.336 818 A C 0.186 177.755 177.584 -0.025 0.000 1.445 818 A CA -0.584 51.351 52.037 -0.169 0.000 0.997 818 A CB -0.522 18.378 19.000 -0.166 0.000 1.148 818 A HN 0.544 nan 8.150 nan 0.000 0.514 819 H N 1.561 120.699 119.070 0.113 0.000 2.562 819 H HA 0.362 4.918 4.556 0.001 0.000 0.352 819 H C 0.880 176.228 175.328 0.034 0.000 1.125 819 H CA 0.781 56.863 56.048 0.056 0.000 1.379 819 H CB 1.279 31.040 29.762 -0.002 0.000 1.464 819 H HN 0.681 nan 8.280 nan 0.000 0.563 820 T N -0.708 113.877 114.554 0.050 0.000 2.936 820 T HA 0.810 5.161 4.350 0.001 0.000 0.282 820 T C 0.027 174.552 174.700 -0.292 0.000 1.003 820 T CA -0.755 61.231 62.100 -0.189 0.000 1.005 820 T CB 1.997 70.721 68.868 -0.241 0.000 1.097 820 T HN 0.734 nan 8.240 nan 0.000 0.532 821 A N 0.683 123.171 122.820 -0.553 0.000 2.599 821 A HA 0.865 5.185 4.320 0.001 0.000 0.290 821 A C -0.221 177.115 177.584 -0.413 0.000 1.101 821 A CA -0.728 50.978 52.037 -0.553 0.000 0.674 821 A CB 1.198 19.714 19.000 -0.807 0.000 1.277 821 A HN 1.458 nan 8.150 nan 0.000 0.419 822 T N -1.750 112.765 114.554 -0.065 0.000 2.907 822 T HA 0.970 5.320 4.350 0.001 0.000 0.292 822 T C -0.382 174.505 174.700 0.310 0.000 1.043 822 T CA -0.074 62.126 62.100 0.167 0.000 1.003 822 T CB 1.663 70.569 68.868 0.064 0.000 1.084 822 T HN 2.466 nan 8.240 nan 0.000 0.483 823 A N 1.829 124.818 122.820 0.281 0.000 2.601 823 A HA 0.812 5.132 4.320 0.001 0.000 0.291 823 A C -3.300 174.320 177.584 0.061 0.000 1.075 823 A CA -1.607 50.526 52.037 0.159 0.000 0.671 823 A CB 0.541 19.627 19.000 0.144 0.000 1.277 823 A HN 0.644 nan 8.150 nan 0.000 0.417 824 P HA 0.336 nan 4.420 nan 0.000 0.265 824 P C 0.202 177.491 177.300 -0.017 0.000 1.193 824 P CA 0.718 63.822 63.100 0.007 0.000 0.765 824 P CB 0.771 32.473 31.700 0.004 0.000 0.823 825 G N 1.133 109.925 108.800 -0.013 0.000 2.420 825 G HA2 0.545 4.505 3.960 0.001 0.000 0.331 825 G HA3 0.545 4.505 3.960 0.001 0.000 0.331 825 G C -0.105 174.784 174.900 -0.018 0.000 1.168 825 G CA -0.902 44.183 45.100 -0.025 0.000 0.936 825 G HN 0.540 nan 8.290 nan 0.000 0.479 826 G N 0.966 109.752 108.800 -0.022 0.000 4.803 826 G HA2 0.392 4.353 3.960 0.001 0.000 0.266 826 G HA3 0.392 4.353 3.960 0.001 0.000 0.266 826 G C 0.289 175.182 174.900 -0.012 0.000 1.111 826 G CA -0.445 44.647 45.100 -0.014 0.000 0.874 826 G HN 0.522 nan 8.290 nan 0.000 0.555 827 L N 1.247 122.463 121.223 -0.012 0.000 2.483 827 L HA 0.170 4.510 4.340 0.001 0.000 0.276 827 L C 1.697 178.564 176.870 -0.006 0.000 1.213 827 L CA 0.068 54.903 54.840 -0.008 0.000 0.843 827 L CB 1.259 43.313 42.059 -0.008 0.000 1.107 827 L HN 0.312 nan 8.230 nan 0.000 0.487 828 S N 0.119 115.816 115.700 -0.005 0.000 2.540 828 S HA 0.542 5.013 4.470 0.001 0.000 0.218 828 S C 0.274 174.871 174.600 -0.005 0.000 0.977 828 S CA 0.085 58.282 58.200 -0.005 0.000 0.918 828 S CB 0.461 63.657 63.200 -0.006 0.000 0.806 828 S HN 0.761 nan 8.310 nan 0.000 0.496 829 A N 0.981 123.799 122.820 -0.004 0.000 2.493 829 A HA 0.633 4.954 4.320 0.001 0.000 0.300 829 A C -1.518 176.064 177.584 -0.004 0.000 1.152 829 A CA -1.078 50.957 52.037 -0.004 0.000 0.643 829 A CB 0.484 19.481 19.000 -0.004 0.000 1.316 829 A HN 0.197 nan 8.150 nan 0.000 0.469 830 K N 0.020 120.418 120.400 -0.003 0.000 2.326 830 K HA 0.525 4.846 4.320 0.001 0.000 0.275 830 K C -0.247 176.350 176.600 -0.004 0.000 1.018 830 K CA 0.511 56.796 56.287 -0.004 0.000 0.962 830 K CB 1.120 33.618 32.500 -0.003 0.000 0.953 830 K HN 0.925 nan 8.250 nan 0.000 0.475 831 A N 4.592 127.410 122.820 -0.004 0.000 2.375 831 A HA 0.462 4.783 4.320 0.001 0.000 0.295 831 A C -2.548 175.031 177.584 -0.008 0.000 1.066 831 A CA -1.581 50.453 52.037 -0.005 0.000 0.722 831 A CB 1.046 20.044 19.000 -0.004 0.000 1.206 831 A HN 0.443 nan 8.150 nan 0.000 0.435 832 P HA 0.451 nan 4.420 nan 0.000 0.278 832 P C 0.167 177.456 177.300 -0.018 0.000 1.258 832 P CA -0.126 62.967 63.100 -0.012 0.000 0.811 832 P CB 1.129 32.821 31.700 -0.012 0.000 1.063 833 A N 2.313 125.125 122.820 -0.013 0.000 2.483 833 A HA 0.334 4.654 4.320 0.001 0.000 0.238 833 A C 1.023 178.592 177.584 -0.025 0.000 1.070 833 A CA 0.411 52.442 52.037 -0.010 0.000 0.770 833 A CB -0.757 18.248 19.000 0.008 0.000 1.008 833 A HN 0.699 nan 8.150 nan 0.000 0.497 834 M N -0.686 118.891 119.600 -0.039 0.000 3.037 834 M HA -0.118 4.362 4.480 0.001 0.000 0.220 834 M C 0.336 176.527 176.300 -0.181 0.000 0.559 834 M CA 1.194 56.414 55.300 -0.133 0.000 0.838 834 M CB -3.206 29.317 32.600 -0.129 0.000 2.985 834 M HN 0.714 nan 8.290 nan 0.000 0.320 835 T N 2.604 117.098 114.554 -0.101 0.000 2.749 835 T HA 0.461 4.811 4.350 0.001 0.000 0.295 835 T C -2.215 172.468 174.700 -0.030 0.000 0.936 835 T CA -0.869 61.190 62.100 -0.069 0.000 1.060 835 T CB 1.250 70.108 68.868 -0.018 0.000 0.904 835 T HN 0.019 nan 8.240 nan 0.000 0.500 836 P HA 0.228 nan 4.420 nan 0.000 0.268 836 P C -0.714 176.700 177.300 0.189 0.000 1.204 836 P CA -0.098 63.102 63.100 0.168 0.000 0.768 836 P CB 0.466 32.364 31.700 0.330 0.000 0.842 837 L N 3.427 124.733 121.223 0.138 0.000 2.333 837 L HA 0.705 5.045 4.340 0.001 0.000 0.269 837 L C 0.416 177.309 176.870 0.040 0.000 1.010 837 L CA -0.876 54.003 54.840 0.066 0.000 0.818 837 L CB 1.564 43.585 42.059 -0.064 0.000 1.306 837 L HN 0.395 nan 8.230 nan 0.000 0.430 838 M N 0.692 120.322 119.600 0.049 0.000 2.704 838 M HA 0.612 5.093 4.480 0.001 0.000 0.284 838 M C -1.870 174.428 176.300 -0.003 0.000 1.275 838 M CA -0.886 54.434 55.300 0.035 0.000 0.811 838 M CB 2.248 34.961 32.600 0.187 0.000 1.741 838 M HN 0.311 nan 8.290 nan 0.000 0.458 839 L N 1.475 122.696 121.223 -0.002 0.000 2.307 839 L HA 0.379 4.719 4.340 0.001 0.000 0.282 839 L C -0.218 176.657 176.870 0.009 0.000 1.051 839 L CA -0.634 54.198 54.840 -0.015 0.000 0.804 839 L CB 1.208 43.257 42.059 -0.017 0.000 1.197 839 L HN 0.740 nan 8.230 nan 0.000 0.431 840 D N 1.738 122.138 120.400 0.001 0.000 2.383 840 D HA -0.010 4.631 4.640 0.001 0.000 0.252 840 D C 0.849 177.154 176.300 0.008 0.000 1.166 840 D CA -0.078 53.927 54.000 0.007 0.000 0.879 840 D CB 1.629 42.429 40.800 0.000 0.000 1.164 840 D HN 0.551 nan 8.370 nan 0.000 0.462 841 T N 2.619 117.181 114.554 0.013 0.000 2.737 841 T HA -0.141 4.210 4.350 0.001 0.000 0.269 841 T C 1.803 176.508 174.700 0.008 0.000 1.040 841 T CA 1.526 63.633 62.100 0.012 0.000 1.142 841 T CB 0.126 69.002 68.868 0.014 0.000 0.861 841 T HN 0.367 nan 8.240 nan 0.000 0.456 842 S N 1.270 116.973 115.700 0.005 0.000 2.341 842 S HA -0.033 4.437 4.470 0.001 0.000 0.216 842 S C 2.528 177.130 174.600 0.002 0.000 1.034 842 S CA 1.048 59.251 58.200 0.004 0.000 0.964 842 S CB -0.318 62.884 63.200 0.003 0.000 0.882 842 S HN 0.696 nan 8.310 nan 0.000 0.469 843 S N 0.987 116.687 115.700 0.001 0.000 2.446 843 S HA 0.098 4.568 4.470 0.001 0.000 0.225 843 S C 0.791 175.390 174.600 -0.002 0.000 1.016 843 S CA 0.234 58.433 58.200 -0.001 0.000 0.943 843 S CB -0.321 62.877 63.200 -0.003 0.000 0.786 843 S HN 0.405 nan 8.310 nan 0.000 0.508 844 R N 0.456 120.954 120.500 -0.003 0.000 3.878 844 R HA -0.097 4.243 4.340 0.001 0.000 0.330 844 R C -0.668 175.621 176.300 -0.017 0.000 1.186 844 R CA 0.862 56.958 56.100 -0.007 0.000 0.885 844 R CB -2.100 28.199 30.300 -0.002 0.000 1.377 844 R HN 0.532 nan 8.270 nan 0.000 0.523 845 K N 0.774 121.162 120.400 -0.020 0.000 2.102 845 K HA 0.398 4.719 4.320 0.001 0.000 0.244 845 K C 0.533 177.101 176.600 -0.053 0.000 1.021 845 K CA -0.603 55.665 56.287 -0.031 0.000 0.913 845 K CB 0.594 33.081 32.500 -0.022 0.000 1.062 845 K HN -0.018 nan 8.250 nan 0.000 0.485 846 L N 2.253 123.424 121.223 -0.086 0.000 2.331 846 L HA 0.226 4.566 4.340 0.001 0.000 0.278 846 L C -0.126 176.701 176.870 -0.071 0.000 1.106 846 L CA -0.403 54.361 54.840 -0.125 0.000 0.824 846 L CB 0.828 42.743 42.059 -0.239 0.000 1.142 846 L HN 0.394 nan 8.230 nan 0.000 0.443 847 V N 0.679 120.568 119.914 -0.041 0.000 3.160 847 V HA 0.837 4.957 4.120 0.001 0.000 0.310 847 V C 0.010 176.117 176.094 0.022 0.000 1.181 847 V CA -1.134 61.160 62.300 -0.009 0.000 1.047 847 V CB 1.636 33.461 31.823 0.004 0.000 1.068 847 V HN 0.763 nan 8.190 nan 0.000 0.441 848 A N 1.156 123.998 122.820 0.035 0.000 2.511 848 A HA 0.398 4.719 4.320 0.001 0.000 0.242 848 A C -0.409 177.262 177.584 0.144 0.000 1.069 848 A CA -0.062 52.021 52.037 0.076 0.000 0.763 848 A CB -0.231 18.797 19.000 0.047 0.000 1.001 848 A HN 1.410 nan 8.150 nan 0.000 0.498 849 W N 3.174 124.471 121.300 -0.004 0.000 2.210 849 W HA 0.258 4.918 4.660 -0.000 0.000 0.330 849 W C 0.452 176.981 176.519 0.017 0.000 1.334 849 W CA 0.116 57.462 57.345 0.002 0.000 1.227 849 W CB 0.457 29.925 29.460 0.013 0.000 1.178 849 W HN 0.841 nan 8.180 nan 0.000 0.560 850 D N 2.492 122.702 120.400 -0.317 0.000 2.347 850 D HA 0.038 4.679 4.640 0.001 0.000 0.215 850 D C 1.795 177.638 176.300 -0.761 0.000 0.976 850 D CA 0.869 54.625 54.000 -0.407 0.000 0.884 850 D CB -0.442 40.218 40.800 -0.233 0.000 0.915 850 D HN 0.769 nan 8.370 nan 0.000 0.526 851 G N -0.363 107.356 108.800 -1.802 0.000 2.189 851 G HA2 -0.355 3.606 3.960 0.001 0.000 0.267 851 G HA3 -0.355 3.606 3.960 0.001 0.000 0.267 851 G C 1.113 175.424 174.900 -0.981 0.000 0.975 851 G CA 1.335 45.278 45.100 -1.929 0.000 0.644 851 G HN 0.694 nan 8.290 nan 0.000 0.537 852 T N -4.119 110.069 114.554 -0.611 0.000 2.964 852 T HA 0.319 4.669 4.350 0.001 0.000 0.250 852 T C 0.939 175.621 174.700 -0.031 0.000 0.982 852 T CA 1.108 63.075 62.100 -0.222 0.000 0.959 852 T CB 0.442 69.209 68.868 -0.167 0.000 1.141 852 T HN 0.358 nan 8.240 nan 0.000 0.494 853 T N 4.020 118.599 114.554 0.042 0.000 2.743 853 T HA 0.279 4.630 4.350 0.001 0.000 0.290 853 T C -0.655 174.236 174.700 0.319 0.000 0.908 853 T CA -0.404 61.795 62.100 0.166 0.000 1.092 853 T CB 0.264 69.233 68.868 0.169 0.000 0.882 853 T HN 0.235 nan 8.240 nan 0.000 0.531 854 D N 2.512 123.028 120.400 0.193 0.000 2.488 854 D HA 0.270 4.911 4.640 0.001 0.000 0.238 854 D C 1.505 177.863 176.300 0.096 0.000 1.138 854 D CA 1.081 55.181 54.000 0.166 0.000 0.873 854 D CB 0.469 41.322 40.800 0.089 0.000 1.183 854 D HN 0.812 nan 8.370 nan 0.000 0.458 855 G N 1.886 110.695 108.800 0.015 0.000 2.166 855 G HA2 -0.336 3.624 3.960 0.001 0.000 0.260 855 G HA3 -0.336 3.624 3.960 0.001 0.000 0.260 855 G C 1.058 175.886 174.900 -0.119 0.000 0.986 855 G CA 0.762 45.812 45.100 -0.084 0.000 0.683 855 G HN 0.700 nan 8.290 nan 0.000 0.527 856 A N -0.466 122.304 122.820 -0.084 0.000 2.123 856 A HA 0.696 5.017 4.320 0.001 0.000 0.214 856 A C 1.736 179.157 177.584 -0.271 0.000 1.152 856 A CA 1.651 53.649 52.037 -0.065 0.000 0.728 856 A CB -0.113 18.987 19.000 0.166 0.000 0.814 856 A HN 2.061 nan 8.150 nan 0.000 0.464 857 A N 0.299 122.676 122.820 -0.738 0.000 2.492 857 A HA 0.414 4.735 4.320 0.001 0.000 0.254 857 A C 1.023 178.388 177.584 -0.365 0.000 1.091 857 A CA 0.481 52.012 52.037 -0.842 0.000 0.768 857 A CB 0.112 18.102 19.000 -1.684 0.000 1.028 857 A HN 1.239 nan 8.150 nan 0.000 0.498 858 V N 0.465 120.326 119.914 -0.089 0.000 3.502 858 V HA 0.652 4.772 4.120 0.001 0.000 0.288 858 V C 0.625 176.867 176.094 0.248 0.000 1.461 858 V CA 0.739 63.085 62.300 0.077 0.000 1.029 858 V CB -0.438 31.395 31.823 0.017 0.000 0.843 858 V HN 1.540 nan 8.190 nan 0.000 0.438 859 G N -0.156 108.833 108.800 0.315 0.000 2.488 859 G HA2 0.650 4.610 3.960 0.001 0.000 0.301 859 G HA3 0.650 4.610 3.960 0.001 0.000 0.301 859 G C -2.006 173.033 174.900 0.232 0.000 1.339 859 G CA -0.696 44.606 45.100 0.338 0.000 0.803 859 G HN 0.176 nan 8.290 nan 0.000 0.482 860 I N 0.615 121.254 120.570 0.115 0.000 2.478 860 I HA 0.293 4.464 4.170 0.001 0.000 0.287 860 I C -0.447 175.723 176.117 0.089 0.000 1.042 860 I CA -0.778 60.496 61.300 -0.043 0.000 1.067 860 I CB 2.019 39.741 38.000 -0.462 0.000 1.233 860 I HN 0.435 nan 8.210 nan 0.000 0.431 861 L N 5.892 127.138 121.223 0.039 0.000 2.540 861 L HA 0.121 4.461 4.340 0.001 0.000 0.276 861 L C 1.041 177.900 176.870 -0.019 0.000 1.212 861 L CA 0.920 55.780 54.840 0.034 0.000 0.893 861 L CB 1.126 43.187 42.059 0.002 0.000 1.138 861 L HN 0.806 nan 8.230 nan 0.000 0.491 862 A N 4.427 127.163 122.820 -0.140 0.000 2.167 862 A HA 0.418 4.739 4.320 0.001 0.000 0.208 862 A C 0.163 177.646 177.584 -0.169 0.000 1.198 862 A CA 0.264 52.091 52.037 -0.351 0.000 0.863 862 A CB 0.335 18.808 19.000 -0.878 0.000 0.904 862 A HN 0.448 nan 8.150 nan 0.000 0.484 863 V N 0.453 120.308 119.914 -0.098 0.000 2.623 863 V HA 0.609 4.730 4.120 0.001 0.000 0.304 863 V C 0.356 176.433 176.094 -0.029 0.000 1.054 863 V CA -1.008 61.259 62.300 -0.056 0.000 0.882 863 V CB 1.086 32.876 31.823 -0.056 0.000 1.002 863 V HN 0.496 nan 8.190 nan 0.000 0.424 864 A N 3.652 126.461 122.820 -0.019 0.000 2.587 864 A HA 0.646 4.966 4.320 0.001 0.000 0.233 864 A C 0.512 178.090 177.584 -0.010 0.000 1.049 864 A CA 1.051 53.080 52.037 -0.012 0.000 0.754 864 A CB 0.119 19.113 19.000 -0.009 0.000 0.977 864 A HN 1.859 nan 8.150 nan 0.000 0.509 865 A N 1.911 124.727 122.820 -0.007 0.000 2.568 865 A HA 0.835 5.155 4.320 0.001 0.000 0.291 865 A C -0.883 176.699 177.584 -0.005 0.000 1.159 865 A CA 0.036 52.070 52.037 -0.005 0.000 0.679 865 A CB 1.202 20.200 19.000 -0.003 0.000 1.285 865 A HN 1.366 nan 8.150 nan 0.000 0.428 866 D N -2.848 117.550 120.400 -0.004 0.000 2.825 866 D HA 0.308 4.949 4.640 0.001 0.000 0.327 866 D C 0.734 177.032 176.300 -0.004 0.000 1.277 866 D CA 0.033 54.031 54.000 -0.004 0.000 0.950 866 D CB 0.038 40.836 40.800 -0.004 0.000 1.438 866 D HN 0.359 nan 8.370 nan 0.000 0.526 867 Q N -0.209 119.589 119.800 -0.004 0.000 2.368 867 Q HA -0.151 4.190 4.340 0.001 0.000 0.210 867 Q C 1.198 177.196 176.000 -0.003 0.000 0.982 867 Q CA 2.371 58.172 55.803 -0.004 0.000 0.884 867 Q CB -1.341 27.395 28.738 -0.004 0.000 0.933 867 Q HN 0.700 nan 8.270 nan 0.000 0.460 868 T N -2.964 111.589 114.554 -0.003 0.000 3.065 868 T HA 0.163 4.513 4.350 0.001 0.000 0.252 868 T C 0.618 175.318 174.700 -0.001 0.000 1.099 868 T CA -0.048 62.050 62.100 -0.002 0.000 1.063 868 T CB 0.008 68.875 68.868 -0.002 0.000 0.948 868 T HN 0.112 nan 8.240 nan 0.000 0.506 869 S N 3.124 118.823 115.700 -0.002 0.000 2.429 869 S HA 0.216 4.686 4.470 0.001 0.000 0.292 869 S C 1.638 176.238 174.600 0.001 0.000 1.183 869 S CA 0.049 58.249 58.200 -0.000 0.000 1.088 869 S CB 0.850 64.050 63.200 -0.000 0.000 1.018 869 S HN 0.720 nan 8.310 nan 0.000 0.511 870 T N 0.434 114.990 114.554 0.003 0.000 3.023 870 T HA 0.011 4.361 4.350 0.001 0.000 0.266 870 T C 0.672 175.377 174.700 0.008 0.000 1.093 870 T CA 0.558 62.660 62.100 0.004 0.000 1.129 870 T CB -0.050 68.821 68.868 0.005 0.000 0.899 870 T HN 0.465 nan 8.240 nan 0.000 0.491 871 T N 1.902 116.463 114.554 0.013 0.000 2.881 871 T HA 0.641 4.992 4.350 0.001 0.000 0.290 871 T C -0.862 173.858 174.700 0.034 0.000 1.000 871 T CA -0.760 61.356 62.100 0.026 0.000 0.978 871 T CB 1.728 70.613 68.868 0.029 0.000 0.997 871 T HN 0.205 nan 8.240 nan 0.000 0.443 872 L N 2.206 123.462 121.223 0.056 0.000 2.331 872 L HA 0.612 4.952 4.340 0.001 0.000 0.275 872 L C 0.258 177.230 176.870 0.169 0.000 1.022 872 L CA -0.915 53.971 54.840 0.076 0.000 0.812 872 L CB 1.719 43.801 42.059 0.039 0.000 1.257 872 L HN 0.530 nan 8.230 nan 0.000 0.435 873 T N 3.113 117.735 114.554 0.113 0.000 2.758 873 T HA 0.610 4.961 4.350 0.001 0.000 0.285 873 T C -0.608 174.148 174.700 0.093 0.000 0.981 873 T CA -0.256 61.882 62.100 0.063 0.000 0.965 873 T CB 0.352 69.189 68.868 -0.050 0.000 0.927 873 T HN 0.395 nan 8.240 nan 0.000 0.448 874 F N 0.455 120.322 119.950 -0.138 0.000 2.629 874 F HA 0.719 5.246 4.527 0.000 0.000 0.316 874 F C -1.292 174.424 175.800 -0.139 0.000 1.081 874 F CA -1.901 56.005 58.000 -0.157 0.000 0.954 874 F CB 1.041 40.008 39.000 -0.055 0.000 1.337 874 F HN 0.367 nan 8.300 nan 0.000 0.474 875 Y N 1.461 121.760 120.300 -0.001 0.000 2.335 875 Y HA 0.278 4.828 4.550 -0.000 0.000 0.331 875 Y C 1.082 176.973 175.900 -0.016 0.000 1.094 875 Y CA -0.281 57.784 58.100 -0.059 0.000 1.253 875 Y CB 1.427 39.860 38.460 -0.046 0.000 1.203 875 Y HN 0.696 nan 8.280 nan 0.000 0.508 876 K N -0.098 120.363 120.400 0.101 0.000 2.402 876 K HA 0.334 4.654 4.320 0.001 0.000 0.204 876 K C -0.242 176.452 176.600 0.157 0.000 1.056 876 K CA 0.016 56.375 56.287 0.120 0.000 1.069 876 K CB 0.580 33.071 32.500 -0.015 0.000 0.888 876 K HN 0.484 nan 8.250 nan 0.000 0.546 877 S N -1.063 114.749 115.700 0.187 0.000 2.643 877 S HA 0.789 5.260 4.470 0.001 0.000 0.270 877 S C -0.243 174.406 174.600 0.081 0.000 1.166 877 S CA -0.307 57.971 58.200 0.130 0.000 0.815 877 S CB 1.543 64.822 63.200 0.132 0.000 1.139 877 S HN 0.636 nan 8.310 nan 0.000 0.472 878 G N -0.202 108.544 108.800 -0.089 0.000 2.479 878 G HA2 0.303 4.264 3.960 0.001 0.000 0.686 878 G HA3 0.303 4.264 3.960 0.001 0.000 0.686 878 G C -0.866 173.715 174.900 -0.532 0.000 1.295 878 G CA -0.370 44.487 45.100 -0.405 0.000 0.922 878 G HN 1.231 nan 8.290 nan 0.000 0.582 879 T N 0.743 114.829 114.554 -0.781 0.000 2.807 879 T HA 0.702 5.053 4.350 0.001 0.000 0.279 879 T C -0.825 173.356 174.700 -0.864 0.000 0.993 879 T CA -0.060 61.717 62.100 -0.538 0.000 0.970 879 T CB 0.860 69.554 68.868 -0.290 0.000 0.950 879 T HN 0.515 nan 8.240 nan 0.000 0.441 880 F N 1.311 121.173 119.950 -0.147 0.000 2.551 880 F HA 0.525 5.051 4.527 -0.001 0.000 0.316 880 F C 0.802 176.593 175.800 -0.015 0.000 1.089 880 F CA -1.359 56.553 58.000 -0.145 0.000 0.915 880 F CB 1.524 40.371 39.000 -0.255 0.000 1.186 880 F HN 0.201 nan 8.300 nan 0.000 0.456 881 R N 1.280 121.877 120.500 0.162 0.000 2.537 881 R HA 0.011 4.352 4.340 0.001 0.000 0.280 881 R C 0.673 177.148 176.300 0.292 0.000 1.058 881 R CA -0.194 56.017 56.100 0.186 0.000 1.057 881 R CB 0.372 30.748 30.300 0.127 0.000 0.973 881 R HN 0.785 nan 8.270 nan 0.000 0.438 882 Y N 2.805 123.252 120.300 0.245 0.000 2.193 882 Y HA -0.270 4.281 4.550 0.002 0.000 0.285 882 Y C 1.219 177.356 175.900 0.394 0.000 1.166 882 Y CA 2.048 60.386 58.100 0.397 0.000 1.181 882 Y CB 0.187 38.807 38.460 0.266 0.000 0.976 882 Y HN 0.617 nan 8.280 nan 0.000 0.520 883 E N -0.155 120.180 120.200 0.225 0.000 2.208 883 E HA -0.123 4.228 4.350 0.001 0.000 0.193 883 E C 1.504 178.127 176.600 0.038 0.000 0.988 883 E CA 1.328 57.783 56.400 0.092 0.000 0.828 883 E CB -0.190 29.587 29.700 0.128 0.000 0.763 883 E HN 0.517 nan 8.360 nan 0.000 0.478 884 D N -0.339 120.087 120.400 0.044 0.000 2.333 884 D HA -0.003 4.638 4.640 0.001 0.000 0.208 884 D C -0.041 176.193 176.300 -0.110 0.000 0.984 884 D CA 0.238 54.235 54.000 -0.006 0.000 0.873 884 D CB 0.289 41.108 40.800 0.033 0.000 0.935 884 D HN -0.021 nan 8.370 nan 0.000 0.521 885 V N 2.120 121.903 119.914 -0.218 0.000 2.488 885 V HA 0.079 4.200 4.120 0.001 0.000 0.277 885 V C 0.761 176.492 176.094 -0.604 0.000 1.046 885 V CA -0.337 61.625 62.300 -0.563 0.000 0.986 885 V CB 1.244 32.426 31.823 -1.069 0.000 0.989 885 V HN 0.036 nan 8.190 nan 0.000 0.475 886 L N 5.507 126.489 121.223 -0.402 0.000 2.384 886 L HA 0.227 4.568 4.340 0.001 0.000 0.258 886 L C -0.104 176.682 176.870 -0.139 0.000 1.266 886 L CA -0.133 54.590 54.840 -0.195 0.000 1.162 886 L CB -0.544 41.454 42.059 -0.101 0.000 1.375 886 L HN 0.633 nan 8.230 nan 0.000 0.420 887 W N 3.153 124.468 121.300 0.025 0.000 2.170 887 W HA 0.196 4.858 4.660 0.004 0.000 0.342 887 W C -1.376 175.158 176.519 0.025 0.000 1.294 887 W CA -1.317 56.075 57.345 0.077 0.000 1.246 887 W CB -0.296 29.203 29.460 0.064 0.000 1.156 887 W HN 0.228 nan 8.180 nan 0.000 0.572 888 P HA 0.020 nan 4.420 nan 0.000 0.274 888 P C 0.429 177.751 177.300 0.037 0.000 1.231 888 P CA 0.003 63.145 63.100 0.069 0.000 0.790 888 P CB 1.227 32.900 31.700 -0.045 0.000 0.951 889 E N 1.724 121.927 120.200 0.004 0.000 2.118 889 E HA -0.175 4.176 4.350 0.001 0.000 0.195 889 E C 1.895 178.467 176.600 -0.046 0.000 0.992 889 E CA 1.702 58.097 56.400 -0.008 0.000 0.804 889 E CB -0.650 29.043 29.700 -0.012 0.000 0.741 889 E HN 0.598 nan 8.360 nan 0.000 0.458 890 A N 1.075 123.838 122.820 -0.095 0.000 2.070 890 A HA 0.012 4.333 4.320 0.001 0.000 0.220 890 A C 1.628 179.116 177.584 -0.159 0.000 1.159 890 A CA 1.065 53.024 52.037 -0.131 0.000 0.656 890 A CB -0.170 18.724 19.000 -0.176 0.000 0.800 890 A HN 0.144 nan 8.150 nan 0.000 0.453 891 A N 0.936 123.651 122.820 -0.174 0.000 2.915 891 A HA 0.448 4.768 4.320 0.001 0.000 0.292 891 A C 1.257 178.792 177.584 -0.081 0.000 1.632 891 A CA 0.348 52.288 52.037 -0.162 0.000 1.337 891 A CB -0.602 18.311 19.000 -0.145 0.000 1.111 891 A HN 0.729 nan 8.150 nan 0.000 0.569 892 S N 0.435 116.094 115.700 -0.068 0.000 2.548 892 S HA 0.048 4.519 4.470 0.001 0.000 0.215 892 S C 0.226 174.806 174.600 -0.034 0.000 0.976 892 S CA 0.336 58.512 58.200 -0.040 0.000 0.908 892 S CB -0.195 62.985 63.200 -0.033 0.000 0.781 892 S HN 0.666 nan 8.310 nan 0.000 0.519 893 D N 1.445 121.818 120.400 -0.045 0.000 2.329 893 D HA 0.257 4.898 4.640 0.001 0.000 0.232 893 D C 0.880 177.141 176.300 -0.065 0.000 1.088 893 D CA -0.431 53.543 54.000 -0.043 0.000 0.835 893 D CB 1.236 42.016 40.800 -0.033 0.000 1.078 893 D HN 0.191 nan 8.370 nan 0.000 0.495 894 E N 1.857 122.017 120.200 -0.067 0.000 2.058 894 E HA -0.218 4.132 4.350 0.001 0.000 0.194 894 E C 1.149 177.642 176.600 -0.178 0.000 0.997 894 E CA 1.418 57.741 56.400 -0.127 0.000 0.801 894 E CB 0.257 29.842 29.700 -0.192 0.000 0.746 894 E HN 0.551 nan 8.360 nan 0.000 0.450 895 T N 0.794 115.273 114.554 -0.125 0.000 2.708 895 T HA -0.143 4.207 4.350 0.001 0.000 0.266 895 T C 1.670 176.330 174.700 -0.068 0.000 1.037 895 T CA 1.549 63.591 62.100 -0.097 0.000 1.146 895 T CB -0.119 68.711 68.868 -0.064 0.000 0.865 895 T HN 0.179 nan 8.240 nan 0.000 0.435 896 K N 0.738 121.111 120.400 -0.046 0.000 2.209 896 K HA -0.042 4.279 4.320 0.001 0.000 0.204 896 K C 2.366 178.958 176.600 -0.012 0.000 1.048 896 K CA 0.983 57.269 56.287 -0.002 0.000 0.940 896 K CB -0.028 32.496 32.500 0.041 0.000 0.729 896 K HN 0.279 nan 8.250 nan 0.000 0.451 897 K N 0.543 120.864 120.400 -0.132 0.000 2.031 897 K HA -0.044 4.277 4.320 0.001 0.000 0.205 897 K C 2.098 178.582 176.600 -0.193 0.000 1.049 897 K CA 0.925 56.963 56.287 -0.415 0.000 0.939 897 K CB 0.020 31.930 32.500 -0.983 0.000 0.717 897 K HN 0.041 nan 8.250 nan 0.000 0.438 898 R N 0.257 120.711 120.500 -0.076 0.000 2.152 898 R HA -0.083 4.258 4.340 0.001 0.000 0.232 898 R C 1.670 178.046 176.300 0.127 0.000 1.117 898 R CA 1.710 57.856 56.100 0.076 0.000 0.981 898 R CB -0.149 30.125 30.300 -0.043 0.000 0.870 898 R HN 0.305 nan 8.270 nan 0.000 0.451 899 T N -3.686 110.903 114.554 0.057 0.000 3.176 899 T HA 0.357 4.708 4.350 0.001 0.000 0.263 899 T C 1.464 176.167 174.700 0.005 0.000 1.021 899 T CA 0.222 62.356 62.100 0.057 0.000 0.905 899 T CB 0.935 69.815 68.868 0.021 0.000 1.057 899 T HN 0.109 nan 8.240 nan 0.000 0.558 900 A N 1.085 123.879 122.820 -0.044 0.000 2.024 900 A HA 0.169 4.489 4.320 0.001 0.000 0.220 900 A C 1.302 178.529 177.584 -0.596 0.000 1.164 900 A CA 0.877 52.675 52.037 -0.398 0.000 0.643 900 A CB -0.828 17.796 19.000 -0.628 0.000 0.806 900 A HN 0.613 nan 8.150 nan 0.000 0.451 901 F N -0.459 119.481 119.950 -0.018 0.000 2.653 901 F HA 0.471 5.000 4.527 0.002 0.000 0.304 901 F C 1.268 177.076 175.800 0.013 0.000 1.092 901 F CA -0.272 57.720 58.000 -0.012 0.000 1.279 901 F CB 0.000 39.025 39.000 0.042 0.000 1.044 901 F HN 0.160 nan 8.300 nan 0.000 0.564 902 A N 0.451 123.345 122.820 0.122 0.000 2.546 902 A HA 0.411 4.732 4.320 0.001 0.000 0.243 902 A C 1.513 179.137 177.584 0.065 0.000 1.063 902 A CA 0.994 53.084 52.037 0.089 0.000 0.757 902 A CB -0.614 18.418 19.000 0.053 0.000 0.991 902 A HN 0.949 nan 8.150 nan 0.000 0.503 903 G N 1.374 110.216 108.800 0.070 0.000 2.232 903 G HA2 -0.161 3.799 3.960 0.001 0.000 0.226 903 G HA3 -0.161 3.799 3.960 0.001 0.000 0.226 903 G C 0.664 175.609 174.900 0.075 0.000 0.996 903 G CA 0.954 46.089 45.100 0.057 0.000 0.626 903 G HN 2.067 nan 8.290 nan 0.000 0.509 904 T N -2.458 112.164 114.554 0.112 0.000 2.893 904 T HA 0.778 5.128 4.350 0.001 0.000 0.279 904 T C 1.485 176.256 174.700 0.119 0.000 0.991 904 T CA 0.520 62.698 62.100 0.131 0.000 0.950 904 T CB 1.659 70.649 68.868 0.204 0.000 1.223 904 T HN 1.349 nan 8.240 nan 0.000 0.585 905 A N -0.343 122.546 122.820 0.115 0.000 2.251 905 A HA 0.412 4.733 4.320 0.001 0.000 0.209 905 A C 0.855 178.487 177.584 0.080 0.000 1.187 905 A CA -0.200 51.890 52.037 0.089 0.000 0.823 905 A CB -0.837 18.218 19.000 0.091 0.000 0.846 905 A HN 0.739 nan 8.150 nan 0.000 0.486 906 I N 1.022 121.655 120.570 0.104 0.000 2.499 906 I HA 0.342 4.513 4.170 0.001 0.000 0.296 906 I C 0.472 176.647 176.117 0.096 0.000 0.992 906 I CA -0.128 61.207 61.300 0.059 0.000 1.297 906 I CB 1.788 39.709 38.000 -0.132 0.000 1.410 906 I HN 0.296 nan 8.210 nan 0.000 0.507 907 S N 5.821 121.565 115.700 0.075 0.000 2.618 907 S HA 0.683 5.153 4.470 0.001 0.000 0.277 907 S C -1.033 173.660 174.600 0.155 0.000 1.138 907 S CA -0.909 57.368 58.200 0.128 0.000 0.844 907 S CB 2.046 65.291 63.200 0.074 0.000 1.127 907 S HN 0.292 nan 8.310 nan 0.000 0.474 908 I N 1.568 122.268 120.570 0.218 0.000 2.530 908 I HA 0.700 4.870 4.170 0.001 0.000 0.297 908 I C -0.030 176.196 176.117 0.182 0.000 1.011 908 I CA -0.835 60.630 61.300 0.275 0.000 1.107 908 I CB 1.516 39.789 38.000 0.454 0.000 1.285 908 I HN 0.705 nan 8.210 nan 0.000 0.436 909 V N 0.000 120.016 119.914 0.169 0.000 2.409 909 V HA 0.000 4.121 4.120 0.001 0.000 0.244 909 V CA 0.000 62.364 62.300 0.107 0.000 1.235 909 V CB 0.000 31.850 31.823 0.045 0.000 1.184 909 V HN 0.000 nan 8.190 nan 0.000 0.556