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 2w1u_1_D DATA FIRST_RESID 804 DATA SEQUENCE MASNPSLIRS ESWQVYEGNE ANLLDGDDNT GVWYKTLNGD TSLAGEFIGL DATA SEQUENCE DLGKEIKLDG IRFVIGKNGG GSSDKWNKFK LEYSLDNESW TTIKEYDKTG DATA SEQUENCE APAGKDVIEE SFETPISAKY IRLTNMENIN KWLTFSEFAI VSDE 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 804 M HA 0.000 nan 4.480 nan 0.000 0.227 804 M C 0.000 176.297 176.300 -0.005 0.000 1.140 804 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 804 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 805 A N 2.734 125.550 122.820 -0.007 0.000 2.388 805 A HA 0.662 4.982 4.320 -0.000 0.000 0.257 805 A C 0.377 177.958 177.584 -0.006 0.000 1.095 805 A CA 0.384 52.415 52.037 -0.011 0.000 0.791 805 A CB 0.216 19.209 19.000 -0.012 0.000 1.029 805 A HN 0.640 nan 8.150 nan 0.000 0.489 806 S N 1.469 117.164 115.700 -0.009 0.000 2.718 806 S HA 0.526 4.996 4.470 -0.000 0.000 0.300 806 S C -0.026 174.573 174.600 -0.001 0.000 1.117 806 S CA -0.463 57.736 58.200 -0.001 0.000 1.002 806 S CB 0.543 63.745 63.200 0.004 0.000 1.092 806 S HN 1.023 nan 8.310 nan 0.000 0.542 807 N N 0.832 119.535 118.700 0.006 0.000 2.374 807 N HA 0.318 5.057 4.740 -0.000 0.000 0.241 807 N C -2.505 173.010 175.510 0.009 0.000 1.262 807 N CA -0.839 52.217 53.050 0.010 0.000 0.880 807 N CB -0.365 38.131 38.487 0.014 0.000 1.105 807 N HN 0.442 nan 8.380 nan 0.000 0.438 808 P HA 0.187 nan 4.420 nan 0.000 0.274 808 P C -0.899 176.416 177.300 0.026 0.000 1.237 808 P CA -0.415 62.695 63.100 0.017 0.000 0.793 808 P CB 1.056 32.773 31.700 0.027 0.000 0.977 809 S N 0.487 116.206 115.700 0.032 0.000 2.569 809 S HA 0.381 4.851 4.470 -0.000 0.000 0.280 809 S C -0.837 173.774 174.600 0.018 0.000 1.111 809 S CA -0.740 57.478 58.200 0.031 0.000 0.887 809 S CB 1.102 64.327 63.200 0.042 0.000 1.095 809 S HN 0.397 nan 8.310 nan 0.000 0.476 810 L N 3.775 124.995 121.223 -0.006 0.000 2.278 810 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 810 L C -1.392 175.442 176.870 -0.060 0.000 1.072 810 L CA -0.143 54.655 54.840 -0.069 0.000 0.819 810 L CB -0.007 42.016 42.059 -0.061 0.000 1.176 810 L HN 0.546 nan 8.230 nan 0.000 0.435 811 I N 6.169 126.697 120.570 -0.071 0.000 2.362 811 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 811 I C -0.011 176.062 176.117 -0.073 0.000 0.994 811 I CA -0.551 60.746 61.300 -0.005 0.000 1.158 811 I CB 1.500 39.572 38.000 0.119 0.000 1.315 811 I HN 0.629 nan 8.210 nan 0.000 0.451 812 R N 2.845 123.193 120.500 -0.253 0.000 2.795 812 R HA 0.541 4.881 4.340 -0.000 0.000 0.268 812 R C -0.754 174.787 176.300 -1.265 0.000 1.041 812 R CA -0.897 54.709 56.100 -0.822 0.000 0.927 812 R CB -0.073 29.721 30.300 -0.843 0.000 1.235 812 R HN 0.307 nan 8.270 nan 0.000 0.463 813 S N 0.666 115.062 115.700 -2.173 0.000 2.563 813 S HA -0.062 4.408 4.470 -0.000 0.000 0.294 813 S C 0.830 174.794 174.600 -1.060 0.000 1.279 813 S CA 0.140 57.288 58.200 -1.753 0.000 1.069 813 S CB 0.466 62.533 63.200 -1.888 0.000 0.828 813 S HN 0.710 nan 8.310 nan 0.000 0.497 814 E N 2.877 122.742 120.200 -0.558 0.000 2.070 814 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 814 E C 1.915 178.382 176.600 -0.222 0.000 1.004 814 E CA 1.684 57.911 56.400 -0.289 0.000 0.805 814 E CB -0.125 29.484 29.700 -0.152 0.000 0.744 814 E HN 0.779 nan 8.360 nan 0.000 0.451 815 S N -0.623 114.951 115.700 -0.209 0.000 2.489 815 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 815 S C 0.412 175.059 174.600 0.079 0.000 0.995 815 S CA -0.254 57.916 58.200 -0.049 0.000 0.934 815 S CB -0.379 62.819 63.200 -0.003 0.000 0.771 815 S HN 0.214 nan 8.310 nan 0.000 0.522 816 W N 3.103 124.307 121.300 -0.160 0.000 2.231 816 W HA 0.349 5.009 4.660 -0.000 0.000 0.341 816 W C 0.631 177.117 176.519 -0.056 0.000 1.298 816 W CA -1.111 56.145 57.345 -0.148 0.000 1.266 816 W CB -0.317 28.954 29.460 -0.314 0.000 1.172 816 W HN 0.357 nan 8.180 nan 0.000 0.568 817 Q N 0.849 120.751 119.800 0.171 0.000 2.274 817 Q HA 0.419 4.759 4.340 -0.000 0.000 0.260 817 Q C -0.717 175.381 176.000 0.162 0.000 0.974 817 Q CA -1.036 54.830 55.803 0.105 0.000 0.876 817 Q CB 2.271 30.991 28.738 -0.030 0.000 1.297 817 Q HN 0.103 nan 8.270 nan 0.000 0.446 818 V N 3.333 123.334 119.914 0.144 0.000 2.387 818 V HA -0.041 4.079 4.120 -0.000 0.000 0.260 818 V C -0.094 176.003 176.094 0.004 0.000 1.054 818 V CA 0.381 62.720 62.300 0.066 0.000 0.967 818 V CB -0.300 31.548 31.823 0.041 0.000 1.036 818 V HN 0.799 nan 8.190 nan 0.000 0.481 819 Y N 3.865 124.068 120.300 -0.161 0.000 2.441 819 Y HA 0.354 4.904 4.550 0.000 0.000 0.288 819 Y C 0.998 176.830 175.900 -0.113 0.000 1.118 819 Y CA 0.579 58.550 58.100 -0.215 0.000 1.215 819 Y CB 0.719 38.909 38.460 -0.450 0.000 1.118 819 Y HN 0.609 nan 8.280 nan 0.000 0.547 820 E N -0.443 119.765 120.200 0.013 0.000 2.366 820 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 820 E C -0.102 176.537 176.600 0.065 0.000 0.923 820 E CA -0.037 56.385 56.400 0.038 0.000 0.761 820 E CB 1.711 31.607 29.700 0.326 0.000 1.231 820 E HN 0.441 nan 8.360 nan 0.000 0.443 821 G N 2.664 111.478 108.800 0.024 0.000 2.569 821 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.259 821 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.259 821 G C -0.639 174.249 174.900 -0.020 0.000 1.263 821 G CA 0.158 45.261 45.100 0.006 0.000 0.928 821 G HN 0.963 nan 8.290 nan 0.000 0.572 822 N N -1.267 117.422 118.700 -0.019 0.000 2.708 822 N HA 0.373 5.113 4.740 -0.000 0.000 0.257 822 N C 0.466 175.976 175.510 -0.001 0.000 1.373 822 N CA -0.143 52.897 53.050 -0.016 0.000 0.843 822 N CB 1.485 39.972 38.487 -0.000 0.000 1.503 822 N HN 0.573 nan 8.380 nan 0.000 0.504 823 E N 0.138 120.354 120.200 0.026 0.000 2.208 823 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 823 E C 1.739 178.379 176.600 0.066 0.000 0.988 823 E CA 1.098 57.540 56.400 0.070 0.000 0.828 823 E CB -0.060 29.712 29.700 0.120 0.000 0.763 823 E HN 0.657 nan 8.360 nan 0.000 0.478 824 A N 1.925 124.774 122.820 0.048 0.000 2.019 824 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 824 A C 1.723 179.337 177.584 0.050 0.000 1.164 824 A CA 1.069 53.133 52.037 0.045 0.000 0.644 824 A CB -0.367 18.652 19.000 0.033 0.000 0.805 824 A HN 0.117 nan 8.150 nan 0.000 0.449 825 N N 0.169 118.896 118.700 0.046 0.000 2.430 825 N HA -0.098 4.641 4.740 -0.000 0.000 0.186 825 N C 1.238 176.793 175.510 0.076 0.000 1.032 825 N CA 0.944 54.023 53.050 0.048 0.000 0.893 825 N CB -0.416 38.091 38.487 0.035 0.000 0.957 825 N HN 0.572 nan 8.380 nan 0.000 0.442 826 L N -0.543 120.745 121.223 0.109 0.000 2.509 826 L HA 0.112 4.452 4.340 -0.000 0.000 0.222 826 L C 0.957 177.926 176.870 0.166 0.000 1.123 826 L CA 0.438 55.387 54.840 0.182 0.000 0.856 826 L CB 0.067 42.281 42.059 0.258 0.000 0.985 826 L HN 0.086 nan 8.230 nan 0.000 0.456 827 L N -0.251 121.037 121.223 0.109 0.000 3.014 827 L HA 0.114 4.454 4.340 -0.000 0.000 0.263 827 L C 0.600 177.512 176.870 0.070 0.000 1.207 827 L CA -0.149 54.748 54.840 0.094 0.000 1.017 827 L CB 0.173 42.277 42.059 0.075 0.000 1.360 827 L HN 0.144 nan 8.230 nan 0.000 0.560 828 D N -0.558 119.879 120.400 0.061 0.000 2.368 828 D HA 0.058 4.698 4.640 -0.000 0.000 0.218 828 D C 1.361 177.684 176.300 0.039 0.000 1.112 828 D CA 0.283 54.309 54.000 0.044 0.000 0.834 828 D CB 0.320 41.141 40.800 0.036 0.000 0.953 828 D HN 0.135 nan 8.370 nan 0.000 0.505 829 G N 0.774 109.601 108.800 0.045 0.000 2.258 829 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.274 829 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.274 829 G C -0.398 174.517 174.900 0.025 0.000 1.021 829 G CA 0.477 45.599 45.100 0.037 0.000 0.798 829 G HN 0.562 nan 8.290 nan 0.000 0.507 830 D N -0.529 119.885 120.400 0.024 0.000 2.471 830 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 830 D C 0.795 177.099 176.300 0.007 0.000 1.116 830 D CA -0.785 53.223 54.000 0.014 0.000 0.853 830 D CB 0.945 41.752 40.800 0.013 0.000 1.123 830 D HN -0.056 nan 8.370 nan 0.000 0.540 831 D N 1.772 122.171 120.400 -0.001 0.000 2.310 831 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 831 D C 0.854 177.143 176.300 -0.018 0.000 0.965 831 D CA 0.735 54.728 54.000 -0.012 0.000 0.879 831 D CB 0.302 41.093 40.800 -0.015 0.000 0.921 831 D HN 0.365 nan 8.370 nan 0.000 0.510 832 N N -0.156 118.536 118.700 -0.013 0.000 2.270 832 N HA -0.002 4.738 4.740 -0.000 0.000 0.198 832 N C 0.032 175.534 175.510 -0.014 0.000 1.117 832 N CA 0.232 53.272 53.050 -0.018 0.000 0.845 832 N CB 0.706 39.184 38.487 -0.015 0.000 0.980 832 N HN 0.206 nan 8.380 nan 0.000 0.486 833 T N -2.323 112.228 114.554 -0.005 0.000 2.829 833 T HA 0.805 5.155 4.350 -0.000 0.000 0.280 833 T C 0.331 175.036 174.700 0.007 0.000 0.999 833 T CA -0.771 61.330 62.100 0.002 0.000 0.983 833 T CB 2.648 71.522 68.868 0.011 0.000 0.968 833 T HN 0.062 nan 8.240 nan 0.000 0.446 834 G N 0.335 109.139 108.800 0.006 0.000 2.846 834 G HA2 0.714 4.673 3.960 -0.000 0.000 0.299 834 G HA3 0.714 4.673 3.960 -0.000 0.000 0.299 834 G C -1.654 173.251 174.900 0.008 0.000 1.242 834 G CA -0.373 44.736 45.100 0.015 0.000 0.800 834 G HN 1.198 nan 8.290 nan 0.000 0.538 835 V N -0.747 119.164 119.914 -0.006 0.000 3.048 835 V HA 0.756 4.875 4.120 -0.000 0.000 0.303 835 V C -2.140 173.926 176.094 -0.047 0.000 1.214 835 V CA -0.716 61.539 62.300 -0.075 0.000 0.984 835 V CB 2.285 33.969 31.823 -0.230 0.000 1.054 835 V HN 0.835 nan 8.190 nan 0.000 0.430 836 W N 6.276 127.440 121.300 -0.226 0.000 2.475 836 W HA 0.610 5.270 4.660 -0.001 0.000 0.320 836 W C -1.649 174.763 176.519 -0.177 0.000 1.022 836 W CA -1.579 55.692 57.345 -0.123 0.000 1.240 836 W CB 1.389 30.913 29.460 0.107 0.000 1.328 836 W HN 0.582 nan 8.180 nan 0.000 0.439 837 Y N 4.618 125.065 120.300 0.244 0.000 2.326 837 Y HA 0.196 4.746 4.550 0.000 0.000 0.337 837 Y C 0.865 176.542 175.900 -0.371 0.000 1.023 837 Y CA -0.609 57.451 58.100 -0.066 0.000 1.143 837 Y CB 1.289 39.617 38.460 -0.220 0.000 1.183 837 Y HN 0.253 nan 8.280 nan 0.000 0.485 838 K N 3.202 123.271 120.400 -0.553 0.000 2.339 838 K HA 0.161 4.481 4.320 -0.000 0.000 0.286 838 K C -0.315 175.798 176.600 -0.811 0.000 1.050 838 K CA -0.360 55.061 56.287 -1.443 0.000 0.956 838 K CB 0.456 32.044 32.500 -1.519 0.000 0.990 838 K HN 0.747 nan 8.250 nan 0.000 0.475 839 T N 2.352 116.424 114.554 -0.804 0.000 2.882 839 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 839 T C 0.740 175.362 174.700 -0.129 0.000 0.992 839 T CA -0.973 60.960 62.100 -0.277 0.000 1.076 839 T CB 0.886 69.691 68.868 -0.105 0.000 0.961 839 T HN 0.464 nan 8.240 nan 0.000 0.490 840 L N 1.338 122.560 121.223 -0.001 0.000 3.011 840 L HA 0.421 4.761 4.340 -0.000 0.000 0.185 840 L C 0.749 177.661 176.870 0.070 0.000 1.457 840 L CA -1.297 53.559 54.840 0.028 0.000 1.482 840 L CB -0.188 41.889 42.059 0.029 0.000 2.432 840 L HN 0.726 nan 8.230 nan 0.000 0.546 841 N N 0.936 119.673 118.700 0.063 0.000 2.725 841 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 841 N C 0.589 176.143 175.510 0.074 0.000 1.031 841 N CA 0.978 54.068 53.050 0.066 0.000 0.720 841 N CB -1.409 37.122 38.487 0.074 0.000 0.930 841 N HN 0.974 nan 8.380 nan 0.000 0.543 842 G N 0.975 109.819 108.800 0.073 0.000 2.256 842 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.272 842 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.272 842 G C -0.072 174.892 174.900 0.107 0.000 1.076 842 G CA 0.264 45.410 45.100 0.077 0.000 0.882 842 G HN 0.600 nan 8.290 nan 0.000 0.497 843 D N -1.141 119.352 120.400 0.155 0.000 2.689 843 D HA -0.149 4.491 4.640 -0.000 0.000 0.237 843 D C 0.390 176.804 176.300 0.190 0.000 1.148 843 D CA 1.831 55.981 54.000 0.251 0.000 0.656 843 D CB -1.676 39.283 40.800 0.265 0.000 1.050 843 D HN 0.679 nan 8.370 nan 0.000 0.426 844 T N 0.157 114.803 114.554 0.153 0.000 2.861 844 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 844 T C -0.051 174.751 174.700 0.170 0.000 1.003 844 T CA -0.542 61.646 62.100 0.146 0.000 0.977 844 T CB 2.340 71.278 68.868 0.115 0.000 0.996 844 T HN 0.020 nan 8.240 nan 0.000 0.448 845 S N 3.504 119.331 115.700 0.212 0.000 2.411 845 S HA 0.478 4.948 4.470 -0.000 0.000 0.294 845 S C 0.112 174.860 174.600 0.246 0.000 1.115 845 S CA -0.812 57.574 58.200 0.309 0.000 1.071 845 S CB -0.521 62.971 63.200 0.487 0.000 0.967 845 S HN 0.483 nan 8.310 nan 0.000 0.488 846 L N 4.001 125.342 121.223 0.197 0.000 2.439 846 L HA 0.403 4.743 4.340 -0.000 0.000 0.269 846 L C 1.077 177.981 176.870 0.056 0.000 1.179 846 L CA -0.751 54.155 54.840 0.110 0.000 0.828 846 L CB 0.232 42.343 42.059 0.087 0.000 1.106 846 L HN 0.697 nan 8.230 nan 0.000 0.467 847 A N 1.871 124.697 122.820 0.009 0.000 2.561 847 A HA 0.358 4.678 4.320 -0.000 0.000 0.234 847 A C 1.272 178.828 177.584 -0.046 0.000 1.055 847 A CA 0.693 52.699 52.037 -0.051 0.000 0.756 847 A CB -0.370 18.612 19.000 -0.030 0.000 0.986 847 A HN 1.167 nan 8.150 nan 0.000 0.505 848 G N 1.250 109.994 108.800 -0.092 0.000 2.195 848 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.246 848 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.246 848 G C 0.105 175.024 174.900 0.032 0.000 0.984 848 G CA 0.456 45.525 45.100 -0.053 0.000 0.633 848 G HN 0.912 nan 8.290 nan 0.000 0.525 849 E N -0.238 119.972 120.200 0.017 0.000 2.392 849 E HA 0.567 4.917 4.350 -0.000 0.000 0.259 849 E C 0.062 176.709 176.600 0.079 0.000 1.108 849 E CA 0.320 56.746 56.400 0.044 0.000 0.916 849 E CB 0.404 30.285 29.700 0.302 0.000 0.989 849 E HN 0.695 nan 8.360 nan 0.000 0.432 850 F N -0.177 119.764 119.950 -0.016 0.000 2.654 850 F HA 0.670 5.197 4.527 -0.000 0.000 0.308 850 F C -1.360 174.402 175.800 -0.064 0.000 1.108 850 F CA -1.199 56.804 58.000 0.006 0.000 0.957 850 F CB 1.088 39.953 39.000 -0.224 0.000 1.309 850 F HN 0.341 nan 8.300 nan 0.000 0.446 851 I N 1.260 121.938 120.570 0.180 0.000 2.722 851 I HA 0.896 5.065 4.170 -0.000 0.000 0.295 851 I C -0.495 175.420 176.117 -0.336 0.000 1.161 851 I CA -0.319 60.830 61.300 -0.252 0.000 1.032 851 I CB 1.966 39.611 38.000 -0.590 0.000 1.244 851 I HN 1.167 nan 8.210 nan 0.000 0.421 852 G N 6.213 114.732 108.800 -0.468 0.000 2.435 852 G HA2 0.361 4.321 3.960 -0.000 0.000 0.228 852 G HA3 0.361 4.321 3.960 -0.000 0.000 0.228 852 G C -2.138 172.618 174.900 -0.241 0.000 1.198 852 G CA -0.766 44.084 45.100 -0.415 0.000 0.948 852 G HN 0.578 nan 8.290 nan 0.000 0.487 853 L N 0.887 122.132 121.223 0.036 0.000 2.386 853 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 853 L C -1.385 175.603 176.870 0.197 0.000 0.993 853 L CA -0.883 54.010 54.840 0.088 0.000 0.819 853 L CB 2.229 44.368 42.059 0.134 0.000 1.294 853 L HN 0.553 nan 8.230 nan 0.000 0.414 854 D N 2.788 123.277 120.400 0.150 0.000 2.317 854 D HA 0.257 4.897 4.640 -0.000 0.000 0.234 854 D C 0.568 176.850 176.300 -0.031 0.000 1.112 854 D CA -0.162 53.886 54.000 0.079 0.000 0.840 854 D CB 1.403 42.304 40.800 0.169 0.000 1.078 854 D HN 0.410 nan 8.370 nan 0.000 0.486 855 L N 3.142 124.293 121.223 -0.120 0.000 2.554 855 L HA 0.192 4.532 4.340 -0.000 0.000 0.226 855 L C 1.928 178.754 176.870 -0.073 0.000 1.137 855 L CA 0.529 55.334 54.840 -0.058 0.000 0.863 855 L CB -0.213 41.824 42.059 -0.037 0.000 0.985 855 L HN 0.776 nan 8.230 nan 0.000 0.451 856 G N 0.881 109.607 108.800 -0.124 0.000 2.253 856 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 856 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 856 G C 0.270 175.119 174.900 -0.086 0.000 0.998 856 G CA 0.540 45.592 45.100 -0.079 0.000 0.621 856 G HN 0.501 nan 8.290 nan 0.000 0.524 857 K N -0.370 119.964 120.400 -0.110 0.000 2.642 857 K HA 0.583 4.902 4.320 -0.000 0.000 0.290 857 K C -0.886 175.655 176.600 -0.098 0.000 1.006 857 K CA -0.799 55.437 56.287 -0.084 0.000 0.869 857 K CB 1.286 33.759 32.500 -0.044 0.000 1.499 857 K HN 0.190 nan 8.250 nan 0.000 0.403 858 E N 2.140 122.296 120.200 -0.072 0.000 2.324 858 E HA 0.196 4.546 4.350 -0.000 0.000 0.271 858 E C -0.956 175.626 176.600 -0.029 0.000 1.028 858 E CA -0.294 56.074 56.400 -0.054 0.000 0.890 858 E CB 0.507 30.186 29.700 -0.036 0.000 1.004 858 E HN 0.420 nan 8.360 nan 0.000 0.431 859 I N 4.411 124.971 120.570 -0.017 0.000 2.545 859 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 859 I C -0.247 175.875 176.117 0.008 0.000 1.040 859 I CA -1.035 60.266 61.300 0.002 0.000 1.068 859 I CB 2.046 40.056 38.000 0.016 0.000 1.251 859 I HN 0.385 nan 8.210 nan 0.000 0.424 860 K N 6.569 126.975 120.400 0.010 0.000 2.278 860 K HA 0.389 4.709 4.320 -0.000 0.000 0.289 860 K C -0.881 175.744 176.600 0.041 0.000 1.080 860 K CA -0.148 56.147 56.287 0.013 0.000 0.934 860 K CB 0.346 32.852 32.500 0.010 0.000 1.093 860 K HN 0.411 nan 8.250 nan 0.000 0.459 861 L N 3.038 124.303 121.223 0.070 0.000 2.305 861 L HA 0.135 4.475 4.340 -0.000 0.000 0.281 861 L C 0.872 177.876 176.870 0.222 0.000 1.085 861 L CA -0.318 54.612 54.840 0.151 0.000 0.813 861 L CB 0.986 43.200 42.059 0.258 0.000 1.157 861 L HN 0.608 nan 8.230 nan 0.000 0.436 862 D N 1.969 122.425 120.400 0.093 0.000 2.367 862 D HA 0.224 4.864 4.640 -0.000 0.000 0.207 862 D C 0.711 176.832 176.300 -0.300 0.000 1.034 862 D CA 0.435 54.447 54.000 0.019 0.000 0.861 862 D CB 1.398 42.188 40.800 -0.017 0.000 0.943 862 D HN 0.760 nan 8.370 nan 0.000 0.515 863 G N 0.662 109.120 108.800 -0.571 0.000 2.315 863 G HA2 0.405 4.365 3.960 -0.000 0.000 0.294 863 G HA3 0.405 4.365 3.960 -0.000 0.000 0.294 863 G C -1.814 172.700 174.900 -0.644 0.000 1.300 863 G CA -0.726 43.659 45.100 -1.192 0.000 0.843 863 G HN 0.074 nan 8.290 nan 0.000 0.527 864 I N -2.739 117.480 120.570 -0.586 0.000 2.934 864 I HA 0.950 5.120 4.170 -0.000 0.000 0.306 864 I C -0.495 175.472 176.117 -0.250 0.000 1.110 864 I CA -1.416 59.687 61.300 -0.328 0.000 1.019 864 I CB 2.579 40.252 38.000 -0.546 0.000 1.227 864 I HN 0.649 nan 8.210 nan 0.000 0.434 865 R N 3.314 123.764 120.500 -0.083 0.000 2.521 865 R HA 0.543 4.883 4.340 -0.000 0.000 0.295 865 R C -2.212 174.232 176.300 0.239 0.000 1.183 865 R CA -0.406 55.699 56.100 0.008 0.000 0.957 865 R CB 0.812 31.121 30.300 0.015 0.000 1.171 865 R HN 0.567 nan 8.270 nan 0.000 0.494 866 F N 3.745 123.640 119.950 -0.091 0.000 2.426 866 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 866 F C 0.006 175.631 175.800 -0.293 0.000 1.124 866 F CA -1.372 56.441 58.000 -0.310 0.000 1.008 866 F CB 2.105 40.954 39.000 -0.251 0.000 1.139 866 F HN 0.046 nan 8.300 nan 0.000 0.452 867 V N 5.837 125.634 119.914 -0.195 0.000 2.328 867 V HA 0.375 4.495 4.120 -0.000 0.000 0.278 867 V C 0.365 176.365 176.094 -0.156 0.000 1.021 867 V CA -0.652 61.572 62.300 -0.126 0.000 0.838 867 V CB 0.891 32.662 31.823 -0.086 0.000 0.999 867 V HN 0.621 nan 8.190 nan 0.000 0.447 868 I N 2.295 122.813 120.570 -0.087 0.000 2.797 868 I HA 0.984 5.154 4.170 -0.000 0.000 0.310 868 I C 0.767 176.758 176.117 -0.211 0.000 0.990 868 I CA 0.005 61.259 61.300 -0.078 0.000 1.228 868 I CB 1.301 39.231 38.000 -0.115 0.000 1.406 868 I HN 0.837 nan 8.210 nan 0.000 0.534 869 G N 2.919 111.474 108.800 -0.409 0.000 2.804 869 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.230 869 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.230 869 G C -0.790 173.944 174.900 -0.276 0.000 1.386 869 G CA 0.260 45.132 45.100 -0.379 0.000 0.875 869 G HN 1.342 nan 8.290 nan 0.000 0.557 870 K N -1.111 119.122 120.400 -0.279 0.000 2.607 870 K HA 0.527 4.847 4.320 -0.000 0.000 0.287 870 K C -0.906 175.562 176.600 -0.219 0.000 0.996 870 K CA -1.169 54.988 56.287 -0.216 0.000 0.876 870 K CB 0.851 33.219 32.500 -0.219 0.000 1.496 870 K HN 0.506 nan 8.250 nan 0.000 0.415 871 N N -0.071 118.532 118.700 -0.161 0.000 2.483 871 N HA 0.480 5.220 4.740 -0.000 0.000 0.269 871 N C 0.601 176.016 175.510 -0.158 0.000 1.209 871 N CA 1.217 54.181 53.050 -0.142 0.000 0.969 871 N CB 0.920 39.351 38.487 -0.094 0.000 1.173 871 N HN 0.980 nan 8.380 nan 0.000 0.475 872 G N -0.125 108.591 108.800 -0.141 0.000 2.498 872 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.251 872 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.251 872 G C 0.194 174.976 174.900 -0.197 0.000 1.170 872 G CA -0.239 44.785 45.100 -0.126 0.000 0.944 872 G HN 0.834 nan 8.290 nan 0.000 0.567 873 G N -0.126 108.563 108.800 -0.185 0.000 2.305 873 G HA2 0.520 4.480 3.960 -0.000 0.000 0.243 873 G HA3 0.520 4.480 3.960 -0.000 0.000 0.243 873 G C 1.653 175.966 174.900 -0.978 0.000 1.288 873 G CA 1.867 46.780 45.100 -0.311 0.000 0.901 873 G HN 2.616 nan 8.290 nan 0.000 0.516 874 G N 1.071 109.294 108.800 -0.961 0.000 2.162 874 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 874 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 874 G C 1.684 176.195 174.900 -0.649 0.000 0.976 874 G CA 1.112 45.544 45.100 -1.114 0.000 0.655 874 G HN 1.905 nan 8.290 nan 0.000 0.533 875 S N -0.679 114.756 115.700 -0.443 0.000 2.419 875 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 875 S C 1.884 176.339 174.600 -0.242 0.000 1.019 875 S CA 1.961 59.980 58.200 -0.303 0.000 0.982 875 S CB -0.113 62.962 63.200 -0.209 0.000 0.789 875 S HN 0.717 nan 8.310 nan 0.000 0.490 876 S N 1.136 116.707 115.700 -0.215 0.000 2.572 876 S HA 0.237 4.707 4.470 -0.000 0.000 0.228 876 S C -0.503 173.999 174.600 -0.164 0.000 0.963 876 S CA -0.365 57.742 58.200 -0.154 0.000 0.939 876 S CB 0.052 63.192 63.200 -0.101 0.000 0.804 876 S HN 0.392 nan 8.310 nan 0.000 0.480 877 D N 3.150 123.403 120.400 -0.245 0.000 2.563 877 D HA 0.336 4.975 4.640 -0.000 0.000 0.222 877 D C -0.153 175.925 176.300 -0.370 0.000 1.145 877 D CA 0.256 54.119 54.000 -0.228 0.000 1.001 877 D CB 0.193 40.891 40.800 -0.170 0.000 1.049 877 D HN 0.247 nan 8.370 nan 0.000 0.515 878 K N 0.548 120.774 120.400 -0.289 0.000 2.527 878 K HA 0.298 4.617 4.320 -0.000 0.000 0.260 878 K C -0.589 175.949 176.600 -0.104 0.000 0.937 878 K CA -0.945 55.124 56.287 -0.364 0.000 0.826 878 K CB 1.998 34.348 32.500 -0.249 0.000 1.359 878 K HN 0.044 nan 8.250 nan 0.000 0.434 879 W N 1.782 123.060 121.300 -0.037 0.000 2.170 879 W HA 0.075 4.736 4.660 0.000 0.000 0.342 879 W C 0.942 177.611 176.519 0.249 0.000 1.294 879 W CA -0.153 57.269 57.345 0.129 0.000 1.246 879 W CB -0.288 29.297 29.460 0.208 0.000 1.156 879 W HN 0.785 nan 8.180 nan 0.000 0.572 880 N N 0.926 119.900 118.700 0.457 0.000 2.290 880 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 880 N C -0.146 175.568 175.510 0.340 0.000 1.016 880 N CA 0.951 54.196 53.050 0.325 0.000 0.871 880 N CB 0.153 38.762 38.487 0.202 0.000 0.987 880 N HN 0.155 nan 8.380 nan 0.000 0.431 881 K N 0.416 121.032 120.400 0.361 0.000 2.482 881 K HA 0.376 4.696 4.320 -0.000 0.000 0.251 881 K C -1.560 175.222 176.600 0.304 0.000 0.936 881 K CA -0.577 55.838 56.287 0.214 0.000 0.791 881 K CB 2.000 34.562 32.500 0.105 0.000 1.213 881 K HN 0.011 nan 8.250 nan 0.000 0.428 882 F N -0.456 119.603 119.950 0.183 0.000 2.773 882 F HA 0.535 5.062 4.527 0.000 0.000 0.314 882 F C -1.878 174.094 175.800 0.287 0.000 1.160 882 F CA -1.303 56.782 58.000 0.141 0.000 0.920 882 F CB 1.139 40.287 39.000 0.247 0.000 1.323 882 F HN 0.337 nan 8.300 nan 0.000 0.457 883 K N 1.251 121.914 120.400 0.438 0.000 2.477 883 K HA 0.771 5.091 4.320 -0.000 0.000 0.255 883 K C -2.237 174.672 176.600 0.516 0.000 0.952 883 K CA -1.049 55.469 56.287 0.385 0.000 0.826 883 K CB 2.820 35.426 32.500 0.177 0.000 1.331 883 K HN 0.867 nan 8.250 nan 0.000 0.437 884 L N 1.882 123.433 121.223 0.548 0.000 2.275 884 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 884 L C -0.990 176.118 176.870 0.397 0.000 1.046 884 L CA 0.512 55.673 54.840 0.535 0.000 0.805 884 L CB 0.760 43.174 42.059 0.592 0.000 1.193 884 L HN 0.882 nan 8.230 nan 0.000 0.426 885 E N 3.948 124.399 120.200 0.418 0.000 2.383 885 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 885 E C -1.744 175.236 176.600 0.634 0.000 0.918 885 E CA -0.889 55.757 56.400 0.410 0.000 0.764 885 E CB 1.644 31.507 29.700 0.272 0.000 1.252 885 E HN 0.546 nan 8.360 nan 0.000 0.449 886 Y N -0.836 119.740 120.300 0.459 0.000 2.638 886 Y HA 0.866 5.416 4.550 -0.000 0.000 0.339 886 Y C -0.807 175.067 175.900 -0.044 0.000 1.084 886 Y CA -1.051 57.237 58.100 0.313 0.000 1.068 886 Y CB 2.213 40.756 38.460 0.137 0.000 1.294 886 Y HN 0.616 nan 8.280 nan 0.000 0.480 887 S N 0.456 115.986 115.700 -0.284 0.000 2.565 887 S HA 0.470 4.940 4.470 -0.000 0.000 0.269 887 S C -0.946 173.561 174.600 -0.155 0.000 1.153 887 S CA -0.610 57.214 58.200 -0.627 0.000 0.835 887 S CB 1.397 63.577 63.200 -1.699 0.000 1.122 887 S HN 0.690 nan 8.310 nan 0.000 0.462 888 L N 2.309 123.450 121.223 -0.136 0.000 2.354 888 L HA 0.346 4.686 4.340 -0.000 0.000 0.212 888 L C 1.202 178.096 176.870 0.039 0.000 1.091 888 L CA 1.543 56.371 54.840 -0.021 0.000 0.828 888 L CB -0.668 41.375 42.059 -0.026 0.000 0.973 888 L HN 0.887 nan 8.230 nan 0.000 0.461 889 D N -4.536 115.820 120.400 -0.073 0.000 2.527 889 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 889 D C 0.707 176.874 176.300 -0.222 0.000 1.217 889 D CA -0.094 53.873 54.000 -0.055 0.000 0.819 889 D CB -0.199 40.548 40.800 -0.088 0.000 1.061 889 D HN -0.002 nan 8.370 nan 0.000 0.515 890 N N 0.145 118.528 118.700 -0.528 0.000 2.828 890 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 890 N C 0.335 175.674 175.510 -0.286 0.000 1.044 890 N CA 1.595 54.241 53.050 -0.674 0.000 0.851 890 N CB -0.872 37.143 38.487 -0.786 0.000 1.136 890 N HN 0.603 nan 8.380 nan 0.000 0.572 891 E N -1.996 118.019 120.200 -0.309 0.000 2.378 891 E HA 0.252 4.602 4.350 -0.000 0.000 0.200 891 E C -0.399 176.139 176.600 -0.104 0.000 0.882 891 E CA 0.093 56.421 56.400 -0.120 0.000 1.061 891 E CB 0.273 29.913 29.700 -0.100 0.000 1.049 891 E HN 0.117 nan 8.360 nan 0.000 0.494 892 S N 0.873 116.420 115.700 -0.255 0.000 2.442 892 S HA 0.336 4.806 4.470 -0.000 0.000 0.297 892 S C -1.259 173.085 174.600 -0.427 0.000 1.131 892 S CA -0.556 57.523 58.200 -0.202 0.000 1.092 892 S CB 0.497 63.601 63.200 -0.161 0.000 0.998 892 S HN 0.115 nan 8.310 nan 0.000 0.478 893 W N 1.251 122.447 121.300 -0.174 0.000 2.666 893 W HA 0.505 5.165 4.660 -0.000 0.000 0.334 893 W C -0.135 176.215 176.519 -0.283 0.000 1.051 893 W CA -0.536 56.671 57.345 -0.230 0.000 1.224 893 W CB 1.537 30.894 29.460 -0.172 0.000 1.405 893 W HN 0.333 nan 8.180 nan 0.000 0.513 894 T N 1.712 116.107 114.554 -0.266 0.000 2.812 894 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 894 T C -0.329 174.294 174.700 -0.129 0.000 0.990 894 T CA -0.674 61.245 62.100 -0.301 0.000 0.960 894 T CB 1.175 69.699 68.868 -0.574 0.000 0.948 894 T HN 0.154 nan 8.240 nan 0.000 0.438 895 T N 3.738 118.301 114.554 0.014 0.000 2.814 895 T HA 0.295 4.645 4.350 -0.000 0.000 0.297 895 T C 1.544 176.318 174.700 0.124 0.000 0.956 895 T CA -0.358 61.798 62.100 0.094 0.000 1.123 895 T CB 0.401 69.307 68.868 0.063 0.000 0.902 895 T HN 0.451 nan 8.240 nan 0.000 0.528 896 I N 1.698 122.378 120.570 0.182 0.000 2.429 896 I HA 0.191 4.361 4.170 -0.000 0.000 0.247 896 I C 1.095 177.252 176.117 0.067 0.000 1.099 896 I CA 0.715 62.092 61.300 0.127 0.000 1.422 896 I CB 0.186 38.260 38.000 0.124 0.000 1.112 896 I HN 0.415 nan 8.210 nan 0.000 0.430 897 K N 1.029 121.470 120.400 0.068 0.000 2.557 897 K HA 0.274 4.594 4.320 -0.000 0.000 0.261 897 K C -1.271 175.230 176.600 -0.166 0.000 0.932 897 K CA -0.533 55.692 56.287 -0.104 0.000 0.829 897 K CB 2.291 34.684 32.500 -0.179 0.000 1.358 897 K HN -0.048 nan 8.250 nan 0.000 0.430 898 E N 3.142 123.159 120.200 -0.304 0.000 2.195 898 E HA 0.335 4.685 4.350 -0.000 0.000 0.271 898 E C -1.555 174.739 176.600 -0.509 0.000 0.923 898 E CA -0.647 55.601 56.400 -0.254 0.000 0.790 898 E CB 0.938 30.566 29.700 -0.119 0.000 1.155 898 E HN 0.464 nan 8.360 nan 0.000 0.402 899 Y N 1.622 121.717 120.300 -0.342 0.000 2.446 899 Y HA 0.313 4.863 4.550 0.000 0.000 0.345 899 Y C -0.348 175.339 175.900 -0.355 0.000 0.984 899 Y CA -1.079 56.751 58.100 -0.449 0.000 1.058 899 Y CB 1.820 39.734 38.460 -0.910 0.000 1.220 899 Y HN 0.409 nan 8.280 nan 0.000 0.455 900 D N 2.506 122.885 120.400 -0.035 0.000 2.462 900 D HA 0.230 4.870 4.640 -0.000 0.000 0.245 900 D C -0.367 175.978 176.300 0.076 0.000 1.122 900 D CA -0.531 53.480 54.000 0.019 0.000 0.864 900 D CB 1.073 41.882 40.800 0.016 0.000 1.098 900 D HN 0.456 nan 8.370 nan 0.000 0.541 901 K N 2.430 122.915 120.400 0.142 0.000 2.514 901 K HA 0.121 4.440 4.320 -0.000 0.000 0.207 901 K C 1.248 177.938 176.600 0.150 0.000 1.035 901 K CA -0.124 56.272 56.287 0.183 0.000 1.113 901 K CB 0.486 33.176 32.500 0.317 0.000 0.846 901 K HN 0.368 nan 8.250 nan 0.000 0.491 902 T N 0.264 114.891 114.554 0.122 0.000 2.721 902 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 902 T C 1.585 176.327 174.700 0.070 0.000 1.038 902 T CA 1.956 64.114 62.100 0.095 0.000 1.145 902 T CB 0.059 68.971 68.868 0.074 0.000 0.858 902 T HN 0.466 nan 8.240 nan 0.000 0.459 903 G N 0.059 108.897 108.800 0.063 0.000 3.393 903 G HA2 0.547 4.507 3.960 -0.000 0.000 0.255 903 G HA3 0.547 4.507 3.960 -0.000 0.000 0.255 903 G C 0.291 175.217 174.900 0.043 0.000 1.097 903 G CA 0.132 45.259 45.100 0.045 0.000 0.780 903 G HN 0.654 nan 8.290 nan 0.000 0.540 904 A N 1.465 124.320 122.820 0.057 0.000 2.407 904 A HA 0.592 4.912 4.320 -0.000 0.000 0.248 904 A C -1.663 175.936 177.584 0.024 0.000 1.082 904 A CA -0.841 51.227 52.037 0.051 0.000 0.785 904 A CB 0.088 19.134 19.000 0.078 0.000 1.020 904 A HN 0.197 nan 8.150 nan 0.000 0.489 905 P HA 0.302 nan 4.420 nan 0.000 0.266 905 P C 0.138 177.423 177.300 -0.025 0.000 1.195 905 P CA 0.187 63.283 63.100 -0.007 0.000 0.768 905 P CB 0.371 32.066 31.700 -0.008 0.000 0.838 906 A N 2.089 124.884 122.820 -0.041 0.000 2.547 906 A HA 0.462 4.782 4.320 -0.000 0.000 0.233 906 A C 0.984 178.517 177.584 -0.084 0.000 1.067 906 A CA 1.056 53.050 52.037 -0.072 0.000 0.763 906 A CB -1.097 17.855 19.000 -0.078 0.000 1.007 906 A HN 1.015 nan 8.150 nan 0.000 0.506 907 G N 0.549 109.276 108.800 -0.123 0.000 2.549 907 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.404 907 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.404 907 G C -0.449 174.376 174.900 -0.125 0.000 1.292 907 G CA -0.254 44.769 45.100 -0.128 0.000 0.935 907 G HN 0.947 nan 8.290 nan 0.000 0.512 908 K N 0.392 120.726 120.400 -0.110 0.000 2.524 908 K HA 0.291 4.611 4.320 -0.000 0.000 0.279 908 K C -0.724 175.838 176.600 -0.063 0.000 0.993 908 K CA 0.684 56.914 56.287 -0.094 0.000 1.030 908 K CB 0.503 32.959 32.500 -0.073 0.000 0.891 908 K HN 0.562 nan 8.250 nan 0.000 0.488 909 D N 2.397 122.764 120.400 -0.055 0.000 2.542 909 D HA 0.149 4.789 4.640 -0.000 0.000 0.252 909 D C -1.296 175.002 176.300 -0.002 0.000 1.222 909 D CA -0.590 53.402 54.000 -0.014 0.000 0.895 909 D CB 1.325 42.129 40.800 0.008 0.000 1.207 909 D HN 0.063 nan 8.370 nan 0.000 0.558 910 V N 5.174 125.094 119.914 0.010 0.000 2.389 910 V HA 0.262 4.381 4.120 -0.000 0.000 0.264 910 V C 0.287 176.405 176.094 0.040 0.000 1.049 910 V CA -0.543 61.765 62.300 0.013 0.000 0.932 910 V CB 0.776 32.603 31.823 0.007 0.000 1.011 910 V HN 0.472 nan 8.190 nan 0.000 0.475 911 I N 4.898 125.495 120.570 0.046 0.000 2.282 911 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 911 I C 0.391 176.525 176.117 0.029 0.000 1.090 911 I CA 0.080 61.420 61.300 0.066 0.000 1.231 911 I CB 0.500 38.527 38.000 0.046 0.000 1.434 911 I HN 0.707 nan 8.210 nan 0.000 0.487 912 E N 5.758 125.978 120.200 0.032 0.000 2.145 912 E HA 0.383 4.733 4.350 -0.000 0.000 0.270 912 E C -0.898 175.687 176.600 -0.025 0.000 0.906 912 E CA -0.479 55.907 56.400 -0.024 0.000 0.761 912 E CB 1.403 31.091 29.700 -0.019 0.000 1.116 912 E HN 0.355 nan 8.360 nan 0.000 0.408 913 E N 2.216 122.347 120.200 -0.115 0.000 2.248 913 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 913 E C -1.240 175.144 176.600 -0.359 0.000 0.877 913 E CA -0.728 55.597 56.400 -0.126 0.000 0.759 913 E CB 2.185 31.892 29.700 0.010 0.000 1.182 913 E HN 0.266 nan 8.360 nan 0.000 0.418 914 S N 2.123 117.690 115.700 -0.222 0.000 2.454 914 S HA 0.522 4.992 4.470 -0.000 0.000 0.306 914 S C -0.447 174.125 174.600 -0.046 0.000 1.100 914 S CA -0.641 57.408 58.200 -0.251 0.000 1.087 914 S CB 0.329 63.468 63.200 -0.103 0.000 1.019 914 S HN 0.281 nan 8.310 nan 0.000 0.480 915 F N 2.172 122.108 119.950 -0.024 0.000 2.371 915 F HA 0.263 4.790 4.527 -0.000 0.000 0.363 915 F C 1.718 177.503 175.800 -0.025 0.000 1.122 915 F CA -0.693 57.288 58.000 -0.031 0.000 1.129 915 F CB 0.731 39.697 39.000 -0.057 0.000 1.173 915 F HN 0.735 nan 8.300 nan 0.000 0.489 916 E N 2.210 122.506 120.200 0.159 0.000 2.049 916 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 916 E C 0.578 177.219 176.600 0.068 0.000 1.007 916 E CA 1.519 57.968 56.400 0.081 0.000 0.809 916 E CB 0.191 29.926 29.700 0.058 0.000 0.749 916 E HN 0.615 nan 8.360 nan 0.000 0.450 917 T N -0.212 114.381 114.554 0.065 0.000 2.823 917 T HA 0.484 4.834 4.350 -0.000 0.000 0.279 917 T C -2.674 172.053 174.700 0.046 0.000 0.998 917 T CA -2.218 59.906 62.100 0.040 0.000 0.994 917 T CB 1.734 70.610 68.868 0.013 0.000 0.960 917 T HN -0.151 nan 8.240 nan 0.000 0.448 918 P HA 0.276 nan 4.420 nan 0.000 0.266 918 P C -0.699 176.576 177.300 -0.042 0.000 1.195 918 P CA -0.165 62.962 63.100 0.044 0.000 0.768 918 P CB 0.304 32.020 31.700 0.028 0.000 0.838 919 I N 1.594 122.107 120.570 -0.095 0.000 2.378 919 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 919 I C 0.228 176.220 176.117 -0.208 0.000 0.992 919 I CA -0.412 60.701 61.300 -0.311 0.000 1.154 919 I CB 1.447 38.987 38.000 -0.767 0.000 1.315 919 I HN 0.171 nan 8.210 nan 0.000 0.448 920 S N 5.334 120.946 115.700 -0.147 0.000 2.439 920 S HA 0.681 5.151 4.470 -0.000 0.000 0.282 920 S C -0.098 174.489 174.600 -0.022 0.000 1.170 920 S CA -0.486 57.680 58.200 -0.057 0.000 1.054 920 S CB 0.811 64.001 63.200 -0.017 0.000 0.956 920 S HN 0.700 nan 8.310 nan 0.000 0.490 921 A N 3.069 125.887 122.820 -0.003 0.000 2.515 921 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 921 A C 0.326 177.909 177.584 -0.002 0.000 1.059 921 A CA -0.733 51.343 52.037 0.066 0.000 0.698 921 A CB 1.435 20.504 19.000 0.116 0.000 1.289 921 A HN 0.717 nan 8.150 nan 0.000 0.404 922 K N -0.332 120.030 120.400 -0.064 0.000 2.365 922 K HA 0.270 4.589 4.320 -0.000 0.000 0.195 922 K C -1.011 175.299 176.600 -0.484 0.000 1.079 922 K CA 0.636 56.738 56.287 -0.307 0.000 0.979 922 K CB 0.259 32.483 32.500 -0.460 0.000 0.929 922 K HN 0.691 nan 8.250 nan 0.000 0.523 923 Y N 0.099 120.418 120.300 0.031 0.000 2.462 923 Y HA 0.525 5.075 4.550 -0.000 0.000 0.346 923 Y C -0.711 175.353 175.900 0.274 0.000 0.976 923 Y CA -1.109 57.062 58.100 0.119 0.000 1.044 923 Y CB 1.986 40.480 38.460 0.058 0.000 1.230 923 Y HN -0.136 nan 8.280 nan 0.000 0.455 924 I N 3.730 124.636 120.570 0.560 0.000 2.722 924 I HA 0.640 4.809 4.170 -0.000 0.000 0.292 924 I C -1.576 174.919 176.117 0.630 0.000 1.267 924 I CA -0.611 61.078 61.300 0.648 0.000 1.036 924 I CB 1.718 40.065 38.000 0.578 0.000 1.281 924 I HN 0.903 nan 8.210 nan 0.000 0.423 925 R N 6.563 127.437 120.500 0.623 0.000 2.692 925 R HA 0.597 4.937 4.340 -0.000 0.000 0.269 925 R C -2.311 174.293 176.300 0.506 0.000 1.030 925 R CA -1.047 55.317 56.100 0.439 0.000 0.882 925 R CB 1.382 31.788 30.300 0.177 0.000 1.250 925 R HN 0.532 nan 8.270 nan 0.000 0.465 926 L N 1.663 123.197 121.223 0.518 0.000 2.289 926 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 926 L C -0.451 176.656 176.870 0.396 0.000 1.049 926 L CA -0.633 54.558 54.840 0.585 0.000 0.804 926 L CB 2.039 44.544 42.059 0.744 0.000 1.195 926 L HN 0.707 nan 8.230 nan 0.000 0.428 927 T N 1.853 116.529 114.554 0.204 0.000 2.812 927 T HA 0.201 4.551 4.350 -0.000 0.000 0.282 927 T C -0.154 174.340 174.700 -0.344 0.000 0.990 927 T CA -0.610 61.438 62.100 -0.086 0.000 0.960 927 T CB 1.299 70.108 68.868 -0.099 0.000 0.948 927 T HN 0.430 nan 8.240 nan 0.000 0.438 928 N N 2.459 120.604 118.700 -0.926 0.000 2.458 928 N HA 0.120 4.860 4.740 -0.000 0.000 0.258 928 N C 0.633 175.933 175.510 -0.351 0.000 1.219 928 N CA 0.346 52.795 53.050 -1.001 0.000 0.902 928 N CB 0.476 38.178 38.487 -1.310 0.000 1.076 928 N HN 0.614 nan 8.380 nan 0.000 0.455 929 M N 0.697 120.190 119.600 -0.178 0.000 2.308 929 M HA 0.174 4.654 4.480 -0.000 0.000 0.269 929 M C -0.159 176.120 176.300 -0.034 0.000 1.040 929 M CA 0.120 55.380 55.300 -0.067 0.000 1.024 929 M CB 0.456 33.051 32.600 -0.008 0.000 1.465 929 M HN 0.558 nan 8.290 nan 0.000 0.517 930 E N 1.059 121.241 120.200 -0.030 0.000 2.278 930 E HA 0.223 4.573 4.350 -0.000 0.000 0.272 930 E C -1.145 175.481 176.600 0.043 0.000 0.890 930 E CA -0.612 55.801 56.400 0.022 0.000 0.770 930 E CB 1.346 31.081 29.700 0.058 0.000 1.212 930 E HN 0.085 nan 8.360 nan 0.000 0.415 931 N N 3.604 122.334 118.700 0.049 0.000 2.357 931 N HA 0.067 4.807 4.740 -0.000 0.000 0.257 931 N C -0.500 175.074 175.510 0.106 0.000 1.250 931 N CA 0.740 53.837 53.050 0.077 0.000 0.862 931 N CB 0.477 39.002 38.487 0.063 0.000 1.066 931 N HN 0.516 nan 8.380 nan 0.000 0.468 932 I N 1.603 122.261 120.570 0.147 0.000 2.569 932 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 932 I C -0.832 175.370 176.117 0.142 0.000 1.088 932 I CA -0.803 60.591 61.300 0.157 0.000 1.047 932 I CB 1.397 39.535 38.000 0.230 0.000 1.237 932 I HN 0.209 nan 8.210 nan 0.000 0.421 933 N N 7.730 126.491 118.700 0.102 0.000 3.050 933 N HA 0.249 4.988 4.740 -0.000 0.000 0.289 933 N C -1.330 174.225 175.510 0.076 0.000 1.209 933 N CA 0.168 53.269 53.050 0.085 0.000 1.154 933 N CB 0.002 38.520 38.487 0.051 0.000 1.444 933 N HN 0.412 nan 8.380 nan 0.000 0.529 934 K N 0.663 121.135 120.400 0.121 0.000 2.571 934 K HA 0.157 4.477 4.320 -0.000 0.000 0.252 934 K C -0.550 176.180 176.600 0.217 0.000 0.956 934 K CA -0.719 55.633 56.287 0.108 0.000 0.822 934 K CB 1.511 34.047 32.500 0.059 0.000 1.286 934 K HN 0.048 nan 8.250 nan 0.000 0.439 935 W N 2.445 123.712 121.300 -0.055 0.000 1.718 935 W HA 0.175 4.834 4.660 -0.000 0.000 0.341 935 W C 0.380 176.811 176.519 -0.148 0.000 1.432 935 W CA -0.153 57.147 57.345 -0.074 0.000 1.578 935 W CB -0.103 29.362 29.460 0.009 0.000 1.410 935 W HN 0.347 nan 8.180 nan 0.000 0.729 936 L N 0.922 122.179 121.223 0.057 0.000 2.470 936 L HA 0.370 4.710 4.340 -0.000 0.000 0.268 936 L C -0.111 176.560 176.870 -0.333 0.000 0.964 936 L CA -0.807 53.808 54.840 -0.375 0.000 0.839 936 L CB 1.923 43.552 42.059 -0.717 0.000 1.276 936 L HN 0.356 nan 8.230 nan 0.000 0.403 937 T N -1.108 113.039 114.554 -0.678 0.000 2.855 937 T HA 0.827 5.177 4.350 -0.000 0.000 0.281 937 T C -0.657 173.526 174.700 -0.861 0.000 1.007 937 T CA -0.590 61.145 62.100 -0.608 0.000 1.009 937 T CB 1.634 70.128 68.868 -0.622 0.000 0.983 937 T HN 0.212 nan 8.240 nan 0.000 0.455 938 F N -0.331 119.550 119.950 -0.114 0.000 2.645 938 F HA 0.590 5.117 4.527 -0.000 0.000 0.310 938 F C 0.929 176.698 175.800 -0.052 0.000 1.102 938 F CA -1.044 56.926 58.000 -0.050 0.000 0.952 938 F CB 2.566 41.684 39.000 0.196 0.000 1.326 938 F HN 0.644 nan 8.300 nan 0.000 0.456 939 S N -0.616 115.157 115.700 0.122 0.000 2.818 939 S HA 0.198 4.667 4.470 -0.000 0.000 0.251 939 S C -0.745 173.871 174.600 0.027 0.000 1.083 939 S CA -0.055 58.166 58.200 0.035 0.000 0.871 939 S CB 1.043 64.225 63.200 -0.031 0.000 0.831 939 S HN 0.598 nan 8.310 nan 0.000 0.470 940 E N -0.290 119.860 120.200 -0.084 0.000 2.378 940 E HA 0.535 4.885 4.350 -0.000 0.000 0.283 940 E C -2.284 174.100 176.600 -0.360 0.000 0.979 940 E CA -0.395 55.961 56.400 -0.073 0.000 0.795 940 E CB 0.982 30.662 29.700 -0.034 0.000 1.221 940 E HN 0.080 nan 8.360 nan 0.000 0.428 941 F N 2.234 122.169 119.950 -0.026 0.000 2.553 941 F HA 0.809 5.336 4.527 -0.000 0.000 0.335 941 F C -0.028 175.827 175.800 0.092 0.000 1.148 941 F CA -0.479 57.450 58.000 -0.119 0.000 0.963 941 F CB 2.047 40.778 39.000 -0.448 0.000 1.217 941 F HN 0.493 nan 8.300 nan 0.000 0.441 942 A N 3.918 126.981 122.820 0.405 0.000 2.469 942 A HA 0.948 5.268 4.320 -0.000 0.000 0.299 942 A C -0.866 176.932 177.584 0.357 0.000 1.098 942 A CA -0.747 51.471 52.037 0.302 0.000 0.737 942 A CB 1.482 20.586 19.000 0.173 0.000 1.312 942 A HN 0.765 nan 8.150 nan 0.000 0.414 943 I N -1.605 119.104 120.570 0.230 0.000 2.982 943 I HA 0.895 5.065 4.170 -0.000 0.000 0.312 943 I C -1.019 175.136 176.117 0.062 0.000 1.041 943 I CA -1.185 60.210 61.300 0.158 0.000 1.053 943 I CB 2.077 40.180 38.000 0.171 0.000 1.248 943 I HN 0.252 nan 8.210 nan 0.000 0.471 944 V N 2.258 122.173 119.914 0.000 0.000 2.531 944 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 944 V C -0.402 175.686 176.094 -0.010 0.000 1.034 944 V CA -0.292 61.992 62.300 -0.026 0.000 0.865 944 V CB 1.406 33.176 31.823 -0.088 0.000 0.995 944 V HN 0.823 nan 8.190 nan 0.000 0.424 945 S N 2.337 118.041 115.700 0.007 0.000 2.737 945 S HA 0.300 4.770 4.470 -0.000 0.000 0.269 945 S C 0.254 174.860 174.600 0.010 0.000 1.150 945 S CA -0.670 57.540 58.200 0.017 0.000 1.077 945 S CB 1.203 64.421 63.200 0.030 0.000 1.075 945 S HN 0.739 nan 8.310 nan 0.000 0.476 946 D N 3.153 123.557 120.400 0.007 0.000 2.351 946 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 946 D C 0.542 176.846 176.300 0.008 0.000 0.968 946 D CA 1.154 55.157 54.000 0.005 0.000 0.899 946 D CB -0.157 40.645 40.800 0.004 0.000 0.907 946 D HN 0.836 nan 8.370 nan 0.000 0.514 947 E N 0.000 120.206 120.200 0.011 0.000 2.725 947 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 947 E CA 0.000 56.406 56.400 0.010 0.000 0.976 947 E CB 0.000 29.705 29.700 0.008 0.000 0.812 947 E HN 0.000 nan 8.360 nan 0.000 0.440