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_B DATA FIRST_RESID 804 DATA SEQUENCE MASNPSLIRS ESWQVYEGNE ANLLDGDDNT GVWYKTLNGD TSLAGEFIGL DATA SEQUENCE DLGKEIKLDG IRFVIGKNGG GSSDKWNKFK LEYSLDNESW TTIKEYDKTG DATA SEQUENCE APAGKDVIEE SFETPISAKY IRLTNMENIN KWLTFSEFAI VSDELE 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 0.000 176.296 176.300 -0.006 0.000 1.140 804 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 804 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 805 A N 2.966 125.781 122.820 -0.009 0.000 2.511 805 A HA 0.584 4.903 4.320 -0.001 0.000 0.242 805 A C 0.586 178.165 177.584 -0.009 0.000 1.069 805 A CA 0.586 52.614 52.037 -0.014 0.000 0.763 805 A CB 0.093 19.085 19.000 -0.014 0.000 1.001 805 A HN 0.613 nan 8.150 nan 0.000 0.498 806 S N 1.836 117.529 115.700 -0.012 0.000 2.739 806 S HA 0.532 5.002 4.470 -0.001 0.000 0.306 806 S C -0.039 174.560 174.600 -0.002 0.000 1.115 806 S CA -0.437 57.761 58.200 -0.002 0.000 0.985 806 S CB 0.517 63.720 63.200 0.005 0.000 1.133 806 S HN 0.991 nan 8.310 nan 0.000 0.541 807 N N 0.903 119.607 118.700 0.006 0.000 2.416 807 N HA 0.369 5.108 4.740 -0.001 0.000 0.246 807 N C -2.450 173.065 175.510 0.010 0.000 1.260 807 N CA -1.006 52.050 53.050 0.010 0.000 0.897 807 N CB -0.172 38.324 38.487 0.015 0.000 1.110 807 N HN 0.456 nan 8.380 nan 0.000 0.439 808 P HA 0.230 nan 4.420 nan 0.000 0.278 808 P C -0.964 176.353 177.300 0.029 0.000 1.266 808 P CA -0.499 62.611 63.100 0.017 0.000 0.807 808 P CB 1.162 32.877 31.700 0.024 0.000 1.094 809 S N -0.285 115.437 115.700 0.038 0.000 2.541 809 S HA 0.365 4.835 4.470 -0.001 0.000 0.271 809 S C -0.828 173.788 174.600 0.027 0.000 1.133 809 S CA -0.573 57.650 58.200 0.037 0.000 0.876 809 S CB 1.126 64.356 63.200 0.050 0.000 1.105 809 S HN 0.429 nan 8.310 nan 0.000 0.470 810 L N 3.632 124.855 121.223 -0.000 0.000 2.360 810 L HA 0.482 4.822 4.340 -0.001 0.000 0.276 810 L C -1.181 175.665 176.870 -0.041 0.000 1.121 810 L CA 0.242 55.047 54.840 -0.059 0.000 0.845 810 L CB 0.023 42.036 42.059 -0.077 0.000 1.143 810 L HN 0.475 nan 8.230 nan 0.000 0.452 811 I N 5.593 126.139 120.570 -0.040 0.000 2.433 811 I HA 0.565 4.735 4.170 -0.001 0.000 0.292 811 I C -0.159 175.925 176.117 -0.055 0.000 1.001 811 I CA -0.553 60.762 61.300 0.026 0.000 1.119 811 I CB 1.428 39.523 38.000 0.158 0.000 1.289 811 I HN 0.718 nan 8.210 nan 0.000 0.438 812 R N 2.748 123.101 120.500 -0.246 0.000 2.752 812 R HA 0.522 4.861 4.340 -0.001 0.000 0.271 812 R C -0.904 174.632 176.300 -1.274 0.000 1.026 812 R CA -0.840 54.775 56.100 -0.808 0.000 0.901 812 R CB 0.030 29.883 30.300 -0.744 0.000 1.243 812 R HN 0.320 nan 8.270 nan 0.000 0.463 813 S N 0.741 115.171 115.700 -2.117 0.000 2.563 813 S HA -0.060 4.409 4.470 -0.001 0.000 0.294 813 S C 0.862 174.857 174.600 -1.008 0.000 1.279 813 S CA 0.232 57.387 58.200 -1.741 0.000 1.069 813 S CB 0.498 62.544 63.200 -1.924 0.000 0.828 813 S HN 0.732 nan 8.310 nan 0.000 0.497 814 E N 3.069 122.933 120.200 -0.561 0.000 2.097 814 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 814 E C 1.813 178.289 176.600 -0.207 0.000 1.000 814 E CA 1.735 57.962 56.400 -0.288 0.000 0.804 814 E CB -0.138 29.462 29.700 -0.166 0.000 0.740 814 E HN 0.763 nan 8.360 nan 0.000 0.454 815 S N -0.774 114.805 115.700 -0.201 0.000 2.527 815 S HA -0.036 4.434 4.470 -0.001 0.000 0.222 815 S C 0.380 175.029 174.600 0.081 0.000 0.985 815 S CA -0.375 57.798 58.200 -0.046 0.000 0.921 815 S CB -0.310 62.883 63.200 -0.012 0.000 0.772 815 S HN 0.221 nan 8.310 nan 0.000 0.529 816 W N 2.864 124.068 121.300 -0.161 0.000 2.170 816 W HA 0.444 5.103 4.660 -0.001 0.000 0.342 816 W C 0.546 177.033 176.519 -0.053 0.000 1.294 816 W CA -1.204 56.054 57.345 -0.146 0.000 1.246 816 W CB -0.265 29.009 29.460 -0.309 0.000 1.156 816 W HN 0.324 nan 8.180 nan 0.000 0.572 817 Q N 0.819 120.735 119.800 0.192 0.000 2.337 817 Q HA 0.378 4.717 4.340 -0.001 0.000 0.266 817 Q C -0.792 175.297 176.000 0.148 0.000 1.023 817 Q CA -1.001 54.868 55.803 0.111 0.000 0.829 817 Q CB 2.538 31.254 28.738 -0.036 0.000 1.306 817 Q HN 0.090 nan 8.270 nan 0.000 0.449 818 V N 3.696 123.697 119.914 0.145 0.000 2.421 818 V HA -0.074 4.046 4.120 -0.001 0.000 0.271 818 V C 0.023 176.116 176.094 -0.002 0.000 1.031 818 V CA 0.577 62.909 62.300 0.054 0.000 1.032 818 V CB -0.321 31.522 31.823 0.034 0.000 1.009 818 V HN 0.791 nan 8.190 nan 0.000 0.477 819 Y N 4.118 124.312 120.300 -0.176 0.000 2.343 819 Y HA 0.296 4.846 4.550 -0.000 0.000 0.294 819 Y C 1.068 176.901 175.900 -0.113 0.000 1.122 819 Y CA 0.814 58.779 58.100 -0.225 0.000 1.173 819 Y CB 0.630 38.817 38.460 -0.456 0.000 1.077 819 Y HN 0.607 nan 8.280 nan 0.000 0.542 820 E N -0.180 119.990 120.200 -0.050 0.000 2.331 820 E HA 0.457 4.807 4.350 -0.001 0.000 0.275 820 E C -0.221 176.397 176.600 0.031 0.000 0.895 820 E CA -0.012 56.365 56.400 -0.039 0.000 0.753 820 E CB 1.709 31.526 29.700 0.195 0.000 1.216 820 E HN 0.489 nan 8.360 nan 0.000 0.434 821 G N 2.750 111.546 108.800 -0.007 0.000 2.642 821 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.231 821 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.231 821 G C -0.731 174.149 174.900 -0.032 0.000 1.338 821 G CA -0.033 45.060 45.100 -0.012 0.000 0.883 821 G HN 0.676 nan 8.290 nan 0.000 0.570 822 N N -0.693 117.993 118.700 -0.024 0.000 2.242 822 N HA 0.450 5.189 4.740 -0.001 0.000 0.292 822 N C 0.907 176.413 175.510 -0.006 0.000 1.125 822 N CA -0.438 52.603 53.050 -0.015 0.000 0.783 822 N CB 1.863 40.351 38.487 0.001 0.000 1.558 822 N HN 0.641 nan 8.380 nan 0.000 0.472 823 E N 0.660 120.871 120.200 0.017 0.000 2.204 823 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 823 E C 1.438 178.077 176.600 0.065 0.000 0.990 823 E CA 0.893 57.330 56.400 0.062 0.000 0.821 823 E CB -0.010 29.765 29.700 0.126 0.000 0.750 823 E HN 0.624 nan 8.360 nan 0.000 0.477 824 A N 2.006 124.854 122.820 0.047 0.000 2.024 824 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 824 A C 1.694 179.308 177.584 0.050 0.000 1.164 824 A CA 1.337 53.401 52.037 0.045 0.000 0.643 824 A CB -0.448 18.571 19.000 0.033 0.000 0.806 824 A HN 0.145 nan 8.150 nan 0.000 0.451 825 N N 0.082 118.809 118.700 0.045 0.000 2.513 825 N HA -0.087 4.653 4.740 -0.001 0.000 0.187 825 N C 1.096 176.652 175.510 0.077 0.000 1.056 825 N CA 0.878 53.956 53.050 0.047 0.000 0.907 825 N CB -0.460 38.046 38.487 0.032 0.000 0.954 825 N HN 0.576 nan 8.380 nan 0.000 0.445 826 L N -0.446 120.843 121.223 0.111 0.000 2.591 826 L HA 0.152 4.491 4.340 -0.001 0.000 0.228 826 L C 0.803 177.775 176.870 0.170 0.000 1.133 826 L CA 0.355 55.305 54.840 0.184 0.000 0.880 826 L CB 0.074 42.297 42.059 0.272 0.000 1.033 826 L HN 0.092 nan 8.230 nan 0.000 0.450 827 L N -0.930 120.361 121.223 0.112 0.000 3.410 827 L HA 0.117 4.456 4.340 -0.001 0.000 0.309 827 L C 0.650 177.563 176.870 0.072 0.000 1.254 827 L CA -0.118 54.781 54.840 0.099 0.000 1.048 827 L CB 0.391 42.499 42.059 0.083 0.000 1.442 827 L HN 0.097 nan 8.230 nan 0.000 0.615 828 D N -0.423 120.014 120.400 0.062 0.000 2.339 828 D HA 0.088 4.728 4.640 -0.001 0.000 0.217 828 D C 1.541 177.865 176.300 0.040 0.000 1.050 828 D CA 0.701 54.728 54.000 0.044 0.000 0.856 828 D CB 0.397 41.219 40.800 0.035 0.000 0.922 828 D HN 0.173 nan 8.370 nan 0.000 0.518 829 G N 0.260 109.088 108.800 0.047 0.000 2.184 829 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 829 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 829 G C -0.274 174.643 174.900 0.027 0.000 0.975 829 G CA 0.255 45.379 45.100 0.039 0.000 0.642 829 G HN 0.563 nan 8.290 nan 0.000 0.536 830 D N 0.271 120.687 120.400 0.025 0.000 2.349 830 D HA 0.494 5.133 4.640 -0.001 0.000 0.232 830 D C 0.914 177.220 176.300 0.010 0.000 1.071 830 D CA -0.694 53.315 54.000 0.015 0.000 0.832 830 D CB 0.840 41.647 40.800 0.012 0.000 1.086 830 D HN -0.025 nan 8.370 nan 0.000 0.504 831 D N 2.192 122.593 120.400 0.001 0.000 2.263 831 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 831 D C 0.824 177.113 176.300 -0.018 0.000 0.971 831 D CA 0.734 54.728 54.000 -0.010 0.000 0.867 831 D CB 0.278 41.069 40.800 -0.015 0.000 0.929 831 D HN 0.367 nan 8.370 nan 0.000 0.492 832 N N -0.208 118.484 118.700 -0.014 0.000 2.336 832 N HA -0.005 4.735 4.740 -0.001 0.000 0.189 832 N C 0.030 175.530 175.510 -0.018 0.000 1.113 832 N CA 0.230 53.268 53.050 -0.021 0.000 0.858 832 N CB 0.600 39.076 38.487 -0.018 0.000 0.970 832 N HN 0.224 nan 8.380 nan 0.000 0.471 833 T N -2.393 112.156 114.554 -0.007 0.000 2.856 833 T HA 0.824 5.174 4.350 -0.001 0.000 0.283 833 T C 0.312 175.016 174.700 0.006 0.000 1.008 833 T CA -0.808 61.291 62.100 -0.001 0.000 0.997 833 T CB 2.617 71.490 68.868 0.009 0.000 0.992 833 T HN 0.044 nan 8.240 nan 0.000 0.454 834 G N 0.087 108.888 108.800 0.002 0.000 2.749 834 G HA2 0.676 4.635 3.960 -0.001 0.000 0.300 834 G HA3 0.676 4.635 3.960 -0.001 0.000 0.300 834 G C -1.736 173.167 174.900 0.004 0.000 1.352 834 G CA -0.491 44.616 45.100 0.011 0.000 0.789 834 G HN 1.072 nan 8.290 nan 0.000 0.509 835 V N -0.542 119.367 119.914 -0.008 0.000 2.962 835 V HA 0.827 4.946 4.120 -0.001 0.000 0.313 835 V C -1.826 174.228 176.094 -0.067 0.000 1.099 835 V CA -0.888 61.360 62.300 -0.086 0.000 0.971 835 V CB 2.208 33.889 31.823 -0.237 0.000 1.028 835 V HN 0.775 nan 8.190 nan 0.000 0.430 836 W N 6.221 127.385 121.300 -0.226 0.000 2.411 836 W HA 0.575 5.234 4.660 -0.001 0.000 0.317 836 W C -1.550 174.861 176.519 -0.179 0.000 1.030 836 W CA -1.627 55.649 57.345 -0.115 0.000 1.239 836 W CB 1.196 30.738 29.460 0.137 0.000 1.304 836 W HN 0.567 nan 8.180 nan 0.000 0.437 837 Y N 4.741 125.188 120.300 0.245 0.000 2.341 837 Y HA 0.192 4.742 4.550 -0.000 0.000 0.340 837 Y C 0.863 176.537 175.900 -0.376 0.000 0.997 837 Y CA -0.555 57.495 58.100 -0.083 0.000 1.149 837 Y CB 1.240 39.538 38.460 -0.271 0.000 1.171 837 Y HN 0.246 nan 8.280 nan 0.000 0.494 838 K N 2.992 123.045 120.400 -0.579 0.000 2.322 838 K HA 0.195 4.515 4.320 -0.001 0.000 0.283 838 K C -0.336 175.771 176.600 -0.821 0.000 1.042 838 K CA -0.362 55.031 56.287 -1.490 0.000 0.958 838 K CB 0.524 32.036 32.500 -1.646 0.000 0.984 838 K HN 0.753 nan 8.250 nan 0.000 0.473 839 T N 2.051 116.131 114.554 -0.791 0.000 2.907 839 T HA 0.359 4.708 4.350 -0.001 0.000 0.284 839 T C 0.766 175.389 174.700 -0.128 0.000 1.004 839 T CA -0.998 60.945 62.100 -0.261 0.000 1.063 839 T CB 0.984 69.811 68.868 -0.068 0.000 0.992 839 T HN 0.464 nan 8.240 nan 0.000 0.483 840 L N 1.143 122.368 121.223 0.003 0.000 2.977 840 L HA 0.410 4.750 4.340 -0.001 0.000 0.175 840 L C 0.869 177.784 176.870 0.075 0.000 1.360 840 L CA -1.220 53.637 54.840 0.030 0.000 1.392 840 L CB -0.203 41.873 42.059 0.028 0.000 2.342 840 L HN 0.747 nan 8.230 nan 0.000 0.524 841 N N 0.956 119.696 118.700 0.067 0.000 2.725 841 N HA -0.181 4.558 4.740 -0.001 0.000 0.251 841 N C 0.556 176.114 175.510 0.080 0.000 1.031 841 N CA 0.911 54.004 53.050 0.071 0.000 0.720 841 N CB -1.265 37.271 38.487 0.082 0.000 0.930 841 N HN 0.965 nan 8.380 nan 0.000 0.543 842 G N 1.325 110.171 108.800 0.078 0.000 2.314 842 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.292 842 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.292 842 G C 0.035 175.004 174.900 0.115 0.000 1.059 842 G CA 0.435 45.584 45.100 0.083 0.000 0.982 842 G HN 0.618 nan 8.290 nan 0.000 0.505 843 D N -1.410 119.095 120.400 0.175 0.000 2.689 843 D HA -0.151 4.488 4.640 -0.001 0.000 0.237 843 D C 0.379 176.807 176.300 0.215 0.000 1.148 843 D CA 1.821 55.994 54.000 0.288 0.000 0.656 843 D CB -1.719 39.240 40.800 0.265 0.000 1.050 843 D HN 0.671 nan 8.370 nan 0.000 0.426 844 T N 0.326 114.982 114.554 0.171 0.000 2.809 844 T HA 0.337 4.686 4.350 -0.001 0.000 0.284 844 T C 0.000 174.812 174.700 0.186 0.000 0.992 844 T CA -0.502 61.693 62.100 0.158 0.000 0.957 844 T CB 2.138 71.079 68.868 0.121 0.000 0.942 844 T HN 0.051 nan 8.240 nan 0.000 0.439 845 S N 4.286 120.123 115.700 0.230 0.000 2.422 845 S HA 0.441 4.911 4.470 -0.001 0.000 0.283 845 S C 0.216 174.980 174.600 0.274 0.000 1.163 845 S CA -0.769 57.629 58.200 0.329 0.000 1.054 845 S CB -0.430 63.075 63.200 0.509 0.000 0.967 845 S HN 0.493 nan 8.310 nan 0.000 0.499 846 L N 4.017 125.372 121.223 0.219 0.000 2.436 846 L HA 0.459 4.799 4.340 -0.001 0.000 0.265 846 L C 1.027 177.946 176.870 0.082 0.000 1.168 846 L CA -0.830 54.087 54.840 0.128 0.000 0.815 846 L CB 0.423 42.539 42.059 0.095 0.000 1.109 846 L HN 0.717 nan 8.230 nan 0.000 0.462 847 A N 1.323 124.158 122.820 0.025 0.000 2.531 847 A HA 0.408 4.727 4.320 -0.001 0.000 0.236 847 A C 1.176 178.737 177.584 -0.038 0.000 1.062 847 A CA 0.636 52.648 52.037 -0.042 0.000 0.760 847 A CB -0.160 18.821 19.000 -0.031 0.000 0.995 847 A HN 1.121 nan 8.150 nan 0.000 0.501 848 G N 1.032 109.782 108.800 -0.084 0.000 2.217 848 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.246 848 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.246 848 G C 0.104 175.016 174.900 0.020 0.000 0.990 848 G CA 0.453 45.521 45.100 -0.053 0.000 0.627 848 G HN 0.898 nan 8.290 nan 0.000 0.522 849 E N -0.233 119.975 120.200 0.013 0.000 2.392 849 E HA 0.595 4.944 4.350 -0.001 0.000 0.259 849 E C 0.054 176.698 176.600 0.074 0.000 1.108 849 E CA 0.257 56.670 56.400 0.022 0.000 0.916 849 E CB 0.471 30.340 29.700 0.281 0.000 0.989 849 E HN 0.765 nan 8.360 nan 0.000 0.432 850 F N -0.470 119.421 119.950 -0.099 0.000 2.693 850 F HA 0.662 5.188 4.527 -0.001 0.000 0.309 850 F C -1.544 174.139 175.800 -0.195 0.000 1.129 850 F CA -1.217 56.743 58.000 -0.068 0.000 0.948 850 F CB 1.132 39.967 39.000 -0.276 0.000 1.315 850 F HN 0.356 nan 8.300 nan 0.000 0.447 851 I N 1.320 121.972 120.570 0.137 0.000 2.644 851 I HA 0.862 5.032 4.170 -0.001 0.000 0.291 851 I C -0.615 175.321 176.117 -0.302 0.000 1.180 851 I CA -0.245 60.897 61.300 -0.264 0.000 1.040 851 I CB 1.836 39.481 38.000 -0.592 0.000 1.255 851 I HN 1.190 nan 8.210 nan 0.000 0.422 852 G N 6.398 114.966 108.800 -0.388 0.000 2.500 852 G HA2 0.458 4.418 3.960 -0.001 0.000 0.299 852 G HA3 0.458 4.418 3.960 -0.001 0.000 0.299 852 G C -2.171 172.616 174.900 -0.188 0.000 1.242 852 G CA -0.762 44.160 45.100 -0.296 0.000 0.859 852 G HN 0.565 nan 8.290 nan 0.000 0.481 853 L N 0.806 122.062 121.223 0.055 0.000 2.386 853 L HA 0.469 4.809 4.340 -0.001 0.000 0.271 853 L C -1.408 175.584 176.870 0.204 0.000 0.993 853 L CA -0.897 54.003 54.840 0.100 0.000 0.819 853 L CB 2.285 44.423 42.059 0.131 0.000 1.294 853 L HN 0.537 nan 8.230 nan 0.000 0.414 854 D N 2.925 123.426 120.400 0.168 0.000 2.347 854 D HA 0.245 4.885 4.640 -0.001 0.000 0.235 854 D C 0.630 176.915 176.300 -0.025 0.000 1.149 854 D CA -0.146 53.912 54.000 0.097 0.000 0.850 854 D CB 1.383 42.301 40.800 0.197 0.000 1.061 854 D HN 0.424 nan 8.370 nan 0.000 0.487 855 L N 3.175 124.326 121.223 -0.120 0.000 2.552 855 L HA 0.162 4.502 4.340 -0.001 0.000 0.227 855 L C 1.928 178.748 176.870 -0.083 0.000 1.146 855 L CA 0.535 55.336 54.840 -0.065 0.000 0.858 855 L CB -0.275 41.754 42.059 -0.051 0.000 0.969 855 L HN 0.768 nan 8.230 nan 0.000 0.451 856 G N 0.955 109.673 108.800 -0.136 0.000 2.234 856 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 856 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 856 G C 0.266 175.107 174.900 -0.097 0.000 0.987 856 G CA 0.688 45.735 45.100 -0.089 0.000 0.625 856 G HN 0.529 nan 8.290 nan 0.000 0.532 857 K N -0.765 119.557 120.400 -0.130 0.000 2.711 857 K HA 0.491 4.810 4.320 -0.001 0.000 0.294 857 K C -1.137 175.394 176.600 -0.115 0.000 1.037 857 K CA -1.044 55.181 56.287 -0.103 0.000 0.858 857 K CB 0.783 33.249 32.500 -0.056 0.000 1.521 857 K HN 0.101 nan 8.250 nan 0.000 0.386 858 E N 1.308 121.458 120.200 -0.083 0.000 2.351 858 E HA 0.187 4.537 4.350 -0.001 0.000 0.266 858 E C -0.517 176.059 176.600 -0.040 0.000 1.031 858 E CA 0.129 56.492 56.400 -0.062 0.000 0.911 858 E CB 0.460 30.136 29.700 -0.041 0.000 0.986 858 E HN 0.249 nan 8.360 nan 0.000 0.446 859 I N 3.008 123.559 120.570 -0.031 0.000 2.509 859 I HA 0.174 4.344 4.170 -0.001 0.000 0.293 859 I C 0.158 176.272 176.117 -0.005 0.000 1.020 859 I CA -0.955 60.339 61.300 -0.011 0.000 1.088 859 I CB 1.764 39.766 38.000 0.002 0.000 1.267 859 I HN 0.197 nan 8.210 nan 0.000 0.430 860 K N 6.924 127.324 120.400 -0.000 0.000 2.315 860 K HA 0.358 4.678 4.320 -0.001 0.000 0.291 860 K C -0.801 175.818 176.600 0.032 0.000 1.074 860 K CA -0.199 56.091 56.287 0.004 0.000 0.936 860 K CB 0.390 32.892 32.500 0.003 0.000 1.049 860 K HN 0.468 nan 8.250 nan 0.000 0.471 861 L N 3.484 124.744 121.223 0.061 0.000 2.290 861 L HA 0.129 4.468 4.340 -0.001 0.000 0.284 861 L C 1.138 178.129 176.870 0.201 0.000 1.078 861 L CA -0.252 54.676 54.840 0.146 0.000 0.815 861 L CB 0.870 43.085 42.059 0.260 0.000 1.162 861 L HN 0.530 nan 8.230 nan 0.000 0.435 862 D N 2.135 122.572 120.400 0.061 0.000 2.346 862 D HA 0.194 4.833 4.640 -0.001 0.000 0.206 862 D C 0.745 176.837 176.300 -0.347 0.000 1.001 862 D CA 0.472 54.455 54.000 -0.027 0.000 0.871 862 D CB 1.364 42.141 40.800 -0.040 0.000 0.943 862 D HN 0.740 nan 8.370 nan 0.000 0.518 863 G N 0.623 109.084 108.800 -0.566 0.000 2.349 863 G HA2 0.431 4.390 3.960 -0.001 0.000 0.294 863 G HA3 0.431 4.390 3.960 -0.001 0.000 0.294 863 G C -1.826 172.682 174.900 -0.654 0.000 1.380 863 G CA -0.757 43.672 45.100 -1.118 0.000 0.811 863 G HN 0.061 nan 8.290 nan 0.000 0.519 864 I N -2.700 117.510 120.570 -0.599 0.000 2.934 864 I HA 0.939 5.108 4.170 -0.001 0.000 0.306 864 I C -0.453 175.481 176.117 -0.304 0.000 1.110 864 I CA -1.456 59.620 61.300 -0.373 0.000 1.019 864 I CB 2.553 40.184 38.000 -0.615 0.000 1.227 864 I HN 0.609 nan 8.210 nan 0.000 0.434 865 R N 3.253 123.661 120.500 -0.153 0.000 2.521 865 R HA 0.548 4.888 4.340 -0.001 0.000 0.295 865 R C -2.210 174.205 176.300 0.191 0.000 1.183 865 R CA -0.411 55.667 56.100 -0.035 0.000 0.957 865 R CB 0.832 31.131 30.300 -0.001 0.000 1.171 865 R HN 0.568 nan 8.270 nan 0.000 0.494 866 F N 3.598 123.477 119.950 -0.118 0.000 2.449 866 F HA 0.371 4.898 4.527 -0.001 0.000 0.342 866 F C 0.014 175.606 175.800 -0.346 0.000 1.127 866 F CA -1.352 56.419 58.000 -0.383 0.000 0.975 866 F CB 2.092 40.894 39.000 -0.330 0.000 1.146 866 F HN 0.024 nan 8.300 nan 0.000 0.444 867 V N 5.744 125.516 119.914 -0.236 0.000 2.333 867 V HA 0.399 4.519 4.120 -0.001 0.000 0.274 867 V C 0.339 176.354 176.094 -0.131 0.000 1.028 867 V CA -0.656 61.565 62.300 -0.133 0.000 0.851 867 V CB 0.973 32.746 31.823 -0.083 0.000 1.000 867 V HN 0.620 nan 8.190 nan 0.000 0.456 868 I N 2.269 122.797 120.570 -0.069 0.000 2.783 868 I HA 1.005 5.175 4.170 -0.001 0.000 0.312 868 I C 0.686 176.680 176.117 -0.205 0.000 0.988 868 I CA -0.073 61.192 61.300 -0.059 0.000 1.182 868 I CB 1.452 39.391 38.000 -0.101 0.000 1.368 868 I HN 0.862 nan 8.210 nan 0.000 0.511 869 G N 3.044 111.603 108.800 -0.402 0.000 2.796 869 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.226 869 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.226 869 G C -0.846 173.885 174.900 -0.282 0.000 1.381 869 G CA 0.148 45.022 45.100 -0.377 0.000 0.867 869 G HN 1.333 nan 8.290 nan 0.000 0.552 870 K N -1.178 119.052 120.400 -0.283 0.000 2.571 870 K HA 0.580 4.900 4.320 -0.001 0.000 0.289 870 K C -0.851 175.620 176.600 -0.215 0.000 1.028 870 K CA -1.212 54.944 56.287 -0.219 0.000 0.895 870 K CB 0.801 33.162 32.500 -0.232 0.000 1.534 870 K HN 0.511 nan 8.250 nan 0.000 0.421 871 N N -0.384 118.218 118.700 -0.162 0.000 2.495 871 N HA 0.488 5.227 4.740 -0.001 0.000 0.280 871 N C 0.499 175.912 175.510 -0.162 0.000 1.168 871 N CA 1.061 54.024 53.050 -0.144 0.000 0.978 871 N CB 1.074 39.504 38.487 -0.095 0.000 1.191 871 N HN 0.974 nan 8.380 nan 0.000 0.497 872 G N 0.056 108.771 108.800 -0.142 0.000 2.509 872 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.256 872 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.256 872 G C 0.209 174.994 174.900 -0.193 0.000 1.152 872 G CA -0.192 44.833 45.100 -0.125 0.000 0.951 872 G HN 0.827 nan 8.290 nan 0.000 0.559 873 G N 0.062 108.752 108.800 -0.185 0.000 2.305 873 G HA2 0.525 4.484 3.960 -0.001 0.000 0.243 873 G HA3 0.525 4.484 3.960 -0.001 0.000 0.243 873 G C 1.615 175.959 174.900 -0.927 0.000 1.288 873 G CA 1.821 46.749 45.100 -0.286 0.000 0.901 873 G HN 2.588 nan 8.290 nan 0.000 0.516 874 G N 1.099 109.369 108.800 -0.883 0.000 2.160 874 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.251 874 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.251 874 G C 1.514 176.044 174.900 -0.617 0.000 1.008 874 G CA 1.106 45.620 45.100 -0.977 0.000 0.724 874 G HN 1.878 nan 8.290 nan 0.000 0.514 875 S N -1.294 114.160 115.700 -0.411 0.000 2.474 875 S HA 0.121 4.590 4.470 -0.001 0.000 0.235 875 S C 1.892 176.349 174.600 -0.237 0.000 0.997 875 S CA 1.694 59.717 58.200 -0.295 0.000 0.949 875 S CB 0.086 63.163 63.200 -0.205 0.000 0.766 875 S HN 0.580 nan 8.310 nan 0.000 0.517 876 S N 1.052 116.623 115.700 -0.215 0.000 2.539 876 S HA 0.217 4.686 4.470 -0.001 0.000 0.221 876 S C -0.439 174.061 174.600 -0.167 0.000 0.987 876 S CA -0.369 57.739 58.200 -0.154 0.000 0.929 876 S CB 0.064 63.202 63.200 -0.103 0.000 0.832 876 S HN 0.409 nan 8.310 nan 0.000 0.492 877 D N 3.440 123.697 120.400 -0.239 0.000 2.600 877 D HA 0.245 4.885 4.640 -0.001 0.000 0.226 877 D C -0.084 175.987 176.300 -0.382 0.000 1.119 877 D CA 0.450 54.310 54.000 -0.233 0.000 1.051 877 D CB 0.036 40.736 40.800 -0.167 0.000 1.106 877 D HN 0.308 nan 8.370 nan 0.000 0.491 878 K N 0.479 120.699 120.400 -0.300 0.000 2.502 878 K HA 0.301 4.621 4.320 -0.001 0.000 0.257 878 K C -0.402 176.118 176.600 -0.134 0.000 0.938 878 K CA -0.976 55.082 56.287 -0.382 0.000 0.819 878 K CB 1.977 34.323 32.500 -0.257 0.000 1.333 878 K HN 0.044 nan 8.250 nan 0.000 0.434 879 W N 1.904 123.172 121.300 -0.053 0.000 2.231 879 W HA 0.028 4.688 4.660 -0.000 0.000 0.341 879 W C 0.948 177.607 176.519 0.233 0.000 1.298 879 W CA -0.053 57.357 57.345 0.108 0.000 1.266 879 W CB -0.405 29.156 29.460 0.168 0.000 1.172 879 W HN 0.799 nan 8.180 nan 0.000 0.568 880 N N 1.092 120.067 118.700 0.459 0.000 2.207 880 N HA -0.064 4.676 4.740 -0.001 0.000 0.182 880 N C -0.067 175.672 175.510 0.381 0.000 1.020 880 N CA 0.973 54.227 53.050 0.340 0.000 0.858 880 N CB 0.129 38.743 38.487 0.212 0.000 0.991 880 N HN 0.157 nan 8.380 nan 0.000 0.427 881 K N 0.493 121.123 120.400 0.384 0.000 2.443 881 K HA 0.368 4.688 4.320 -0.001 0.000 0.252 881 K C -1.518 175.281 176.600 0.332 0.000 0.933 881 K CA -0.549 55.884 56.287 0.243 0.000 0.792 881 K CB 1.988 34.559 32.500 0.119 0.000 1.185 881 K HN 0.021 nan 8.250 nan 0.000 0.425 882 F N -0.374 119.676 119.950 0.168 0.000 2.741 882 F HA 0.550 5.077 4.527 -0.001 0.000 0.313 882 F C -1.727 174.228 175.800 0.258 0.000 1.153 882 F CA -1.292 56.782 58.000 0.123 0.000 0.931 882 F CB 1.191 40.326 39.000 0.225 0.000 1.335 882 F HN 0.326 nan 8.300 nan 0.000 0.460 883 K N 1.268 121.915 120.400 0.412 0.000 2.477 883 K HA 0.762 5.082 4.320 -0.001 0.000 0.255 883 K C -2.291 174.604 176.600 0.491 0.000 0.952 883 K CA -0.996 55.511 56.287 0.367 0.000 0.826 883 K CB 2.783 35.377 32.500 0.156 0.000 1.331 883 K HN 0.844 nan 8.250 nan 0.000 0.437 884 L N 2.254 123.797 121.223 0.534 0.000 2.264 884 L HA 0.347 4.687 4.340 -0.001 0.000 0.289 884 L C -0.933 176.151 176.870 0.357 0.000 1.044 884 L CA 0.462 55.602 54.840 0.500 0.000 0.807 884 L CB 0.731 43.132 42.059 0.570 0.000 1.192 884 L HN 0.880 nan 8.230 nan 0.000 0.425 885 E N 4.009 124.425 120.200 0.360 0.000 2.383 885 E HA 0.575 4.925 4.350 -0.001 0.000 0.275 885 E C -1.709 175.224 176.600 0.555 0.000 0.918 885 E CA -0.882 55.721 56.400 0.339 0.000 0.764 885 E CB 1.727 31.548 29.700 0.201 0.000 1.252 885 E HN 0.505 nan 8.360 nan 0.000 0.449 886 Y N -0.798 119.753 120.300 0.419 0.000 2.638 886 Y HA 0.857 5.406 4.550 -0.001 0.000 0.339 886 Y C -0.858 175.077 175.900 0.059 0.000 1.084 886 Y CA -1.085 57.218 58.100 0.338 0.000 1.068 886 Y CB 2.194 40.739 38.460 0.142 0.000 1.294 886 Y HN 0.597 nan 8.280 nan 0.000 0.480 887 S N 0.539 116.155 115.700 -0.140 0.000 2.547 887 S HA 0.457 4.927 4.470 -0.001 0.000 0.270 887 S C -0.920 173.620 174.600 -0.100 0.000 1.150 887 S CA -0.577 57.290 58.200 -0.555 0.000 0.850 887 S CB 1.447 63.655 63.200 -1.653 0.000 1.118 887 S HN 0.717 nan 8.310 nan 0.000 0.461 888 L N 2.538 123.699 121.223 -0.103 0.000 2.416 888 L HA 0.356 4.696 4.340 -0.001 0.000 0.216 888 L C 1.178 178.079 176.870 0.051 0.000 1.098 888 L CA 1.498 56.337 54.840 -0.002 0.000 0.840 888 L CB -0.289 41.762 42.059 -0.013 0.000 0.981 888 L HN 0.868 nan 8.230 nan 0.000 0.462 889 D N -4.763 115.595 120.400 -0.070 0.000 2.525 889 D HA 0.040 4.679 4.640 -0.001 0.000 0.231 889 D C 0.659 176.796 176.300 -0.272 0.000 1.216 889 D CA -0.084 53.876 54.000 -0.067 0.000 0.813 889 D CB -0.358 40.380 40.800 -0.103 0.000 1.108 889 D HN -0.030 nan 8.370 nan 0.000 0.524 890 N N 0.143 118.440 118.700 -0.672 0.000 2.741 890 N HA -0.232 4.507 4.740 -0.001 0.000 0.251 890 N C 0.323 175.604 175.510 -0.381 0.000 1.112 890 N CA 1.419 53.974 53.050 -0.825 0.000 0.750 890 N CB -0.903 37.021 38.487 -0.939 0.000 1.119 890 N HN 0.616 nan 8.380 nan 0.000 0.561 891 E N -1.846 118.112 120.200 -0.404 0.000 2.905 891 E HA 0.309 4.658 4.350 -0.001 0.000 0.197 891 E C -0.501 175.986 176.600 -0.188 0.000 1.016 891 E CA 0.090 56.378 56.400 -0.187 0.000 1.307 891 E CB 0.356 29.976 29.700 -0.133 0.000 1.255 891 E HN 0.157 nan 8.360 nan 0.000 0.527 892 S N 0.569 116.085 115.700 -0.308 0.000 2.475 892 S HA 0.344 4.814 4.470 -0.001 0.000 0.281 892 S C -1.328 172.995 174.600 -0.461 0.000 1.198 892 S CA -0.457 57.598 58.200 -0.243 0.000 1.063 892 S CB 0.357 63.448 63.200 -0.182 0.000 0.972 892 S HN 0.130 nan 8.310 nan 0.000 0.486 893 W N 1.190 122.382 121.300 -0.179 0.000 2.666 893 W HA 0.481 5.140 4.660 -0.001 0.000 0.334 893 W C -0.132 176.218 176.519 -0.282 0.000 1.051 893 W CA -0.559 56.646 57.345 -0.233 0.000 1.224 893 W CB 1.585 30.934 29.460 -0.185 0.000 1.405 893 W HN 0.327 nan 8.180 nan 0.000 0.513 894 T N 1.916 116.327 114.554 -0.239 0.000 2.812 894 T HA 0.325 4.675 4.350 -0.001 0.000 0.282 894 T C -0.270 174.340 174.700 -0.150 0.000 0.990 894 T CA -0.651 61.262 62.100 -0.312 0.000 0.960 894 T CB 1.058 69.542 68.868 -0.640 0.000 0.948 894 T HN 0.167 nan 8.240 nan 0.000 0.438 895 T N 3.993 118.537 114.554 -0.017 0.000 2.814 895 T HA 0.267 4.617 4.350 -0.001 0.000 0.297 895 T C 1.569 176.317 174.700 0.081 0.000 0.956 895 T CA -0.323 61.810 62.100 0.055 0.000 1.123 895 T CB 0.432 69.321 68.868 0.035 0.000 0.902 895 T HN 0.448 nan 8.240 nan 0.000 0.528 896 I N 1.537 122.189 120.570 0.138 0.000 2.429 896 I HA 0.204 4.373 4.170 -0.001 0.000 0.247 896 I C 1.125 177.269 176.117 0.045 0.000 1.099 896 I CA 0.727 62.087 61.300 0.100 0.000 1.422 896 I CB 0.179 38.230 38.000 0.083 0.000 1.112 896 I HN 0.429 nan 8.210 nan 0.000 0.430 897 K N 0.759 121.185 120.400 0.043 0.000 2.572 897 K HA 0.322 4.642 4.320 -0.001 0.000 0.263 897 K C -1.357 175.129 176.600 -0.190 0.000 0.932 897 K CA -0.497 55.717 56.287 -0.122 0.000 0.838 897 K CB 2.116 34.492 32.500 -0.206 0.000 1.366 897 K HN -0.062 nan 8.250 nan 0.000 0.425 898 E N 1.545 121.566 120.200 -0.299 0.000 2.232 898 E HA 0.379 4.729 4.350 -0.001 0.000 0.265 898 E C -1.264 174.988 176.600 -0.579 0.000 1.001 898 E CA -0.785 55.457 56.400 -0.263 0.000 0.870 898 E CB 1.335 30.957 29.700 -0.130 0.000 1.175 898 E HN 0.326 nan 8.360 nan 0.000 0.407 899 Y N 0.043 120.140 120.300 -0.339 0.000 2.457 899 Y HA 0.252 4.801 4.550 -0.001 0.000 0.343 899 Y C -0.715 174.945 175.900 -0.401 0.000 0.994 899 Y CA -1.029 56.776 58.100 -0.492 0.000 1.031 899 Y CB 1.968 39.770 38.460 -1.096 0.000 1.246 899 Y HN 0.358 nan 8.280 nan 0.000 0.449 900 D N 2.721 123.084 120.400 -0.062 0.000 2.440 900 D HA 0.256 4.895 4.640 -0.001 0.000 0.252 900 D C -0.554 175.789 176.300 0.073 0.000 1.180 900 D CA -0.575 53.432 54.000 0.011 0.000 0.894 900 D CB 0.922 41.730 40.800 0.013 0.000 1.111 900 D HN 0.461 nan 8.370 nan 0.000 0.544 901 K N 2.610 123.100 120.400 0.151 0.000 2.699 901 K HA 0.137 4.457 4.320 -0.001 0.000 0.210 901 K C 1.140 177.839 176.600 0.164 0.000 1.076 901 K CA -0.203 56.197 56.287 0.189 0.000 1.109 901 K CB 0.530 33.216 32.500 0.311 0.000 0.862 901 K HN 0.324 nan 8.250 nan 0.000 0.470 902 T N 0.370 115.003 114.554 0.133 0.000 2.737 902 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 902 T C 1.717 176.463 174.700 0.077 0.000 1.040 902 T CA 1.958 64.121 62.100 0.105 0.000 1.142 902 T CB 0.030 68.948 68.868 0.084 0.000 0.861 902 T HN 0.503 nan 8.240 nan 0.000 0.456 903 G N 0.406 109.247 108.800 0.068 0.000 3.189 903 G HA2 0.502 4.462 3.960 -0.001 0.000 0.225 903 G HA3 0.502 4.462 3.960 -0.001 0.000 0.225 903 G C 0.383 175.311 174.900 0.047 0.000 1.159 903 G CA 0.141 45.270 45.100 0.049 0.000 0.763 903 G HN 0.677 nan 8.290 nan 0.000 0.549 904 A N 1.092 123.949 122.820 0.062 0.000 2.445 904 A HA 0.588 4.907 4.320 -0.001 0.000 0.242 904 A C -1.703 175.898 177.584 0.028 0.000 1.075 904 A CA -0.807 51.262 52.037 0.055 0.000 0.777 904 A CB 0.102 19.151 19.000 0.082 0.000 1.013 904 A HN 0.207 nan 8.150 nan 0.000 0.493 905 P HA 0.325 nan 4.420 nan 0.000 0.269 905 P C 0.076 177.363 177.300 -0.021 0.000 1.217 905 P CA 0.170 63.267 63.100 -0.004 0.000 0.783 905 P CB 0.365 32.062 31.700 -0.006 0.000 0.898 906 A N 1.255 124.053 122.820 -0.038 0.000 2.466 906 A HA 0.516 4.835 4.320 -0.001 0.000 0.238 906 A C 0.869 178.406 177.584 -0.079 0.000 1.074 906 A CA 0.942 52.938 52.037 -0.068 0.000 0.774 906 A CB -1.017 17.937 19.000 -0.076 0.000 1.015 906 A HN 0.922 nan 8.150 nan 0.000 0.498 907 G N 0.472 109.203 108.800 -0.114 0.000 2.483 907 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.521 907 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.521 907 G C -0.499 174.330 174.900 -0.117 0.000 1.278 907 G CA -0.316 44.713 45.100 -0.119 0.000 0.965 907 G HN 0.896 nan 8.290 nan 0.000 0.504 908 K N 0.350 120.687 120.400 -0.105 0.000 2.489 908 K HA 0.303 4.622 4.320 -0.001 0.000 0.278 908 K C -0.751 175.813 176.600 -0.061 0.000 1.000 908 K CA 0.535 56.767 56.287 -0.092 0.000 1.012 908 K CB 0.530 32.988 32.500 -0.070 0.000 0.903 908 K HN 0.527 nan 8.250 nan 0.000 0.485 909 D N 2.576 122.943 120.400 -0.054 0.000 2.505 909 D HA 0.146 4.786 4.640 -0.001 0.000 0.250 909 D C -1.239 175.059 176.300 -0.003 0.000 1.164 909 D CA -0.603 53.391 54.000 -0.011 0.000 0.870 909 D CB 1.295 42.103 40.800 0.015 0.000 1.160 909 D HN 0.049 nan 8.370 nan 0.000 0.549 910 V N 5.436 125.356 119.914 0.010 0.000 2.372 910 V HA 0.211 4.331 4.120 -0.001 0.000 0.261 910 V C 0.412 176.527 176.094 0.035 0.000 1.055 910 V CA -0.562 61.745 62.300 0.010 0.000 0.930 910 V CB 0.520 32.346 31.823 0.006 0.000 1.031 910 V HN 0.465 nan 8.190 nan 0.000 0.479 911 I N 4.873 125.466 120.570 0.038 0.000 2.294 911 I HA 0.363 4.533 4.170 -0.001 0.000 0.295 911 I C 0.391 176.515 176.117 0.012 0.000 1.098 911 I CA 0.287 61.617 61.300 0.051 0.000 1.277 911 I CB 0.337 38.359 38.000 0.037 0.000 1.434 911 I HN 0.712 nan 8.210 nan 0.000 0.498 912 E N 6.063 126.280 120.200 0.028 0.000 2.191 912 E HA 0.412 4.761 4.350 -0.001 0.000 0.263 912 E C -1.038 175.552 176.600 -0.016 0.000 0.881 912 E CA -0.493 55.890 56.400 -0.028 0.000 0.757 912 E CB 1.544 31.231 29.700 -0.021 0.000 1.147 912 E HN 0.389 nan 8.360 nan 0.000 0.414 913 E N 2.184 122.322 120.200 -0.103 0.000 2.266 913 E HA 0.369 4.718 4.350 -0.001 0.000 0.268 913 E C -1.237 175.156 176.600 -0.346 0.000 0.879 913 E CA -0.787 55.553 56.400 -0.100 0.000 0.762 913 E CB 2.204 31.955 29.700 0.085 0.000 1.199 913 E HN 0.293 nan 8.360 nan 0.000 0.422 914 S N 1.955 117.527 115.700 -0.213 0.000 2.449 914 S HA 0.508 4.977 4.470 -0.001 0.000 0.310 914 S C -0.463 174.103 174.600 -0.057 0.000 1.096 914 S CA -0.636 57.416 58.200 -0.247 0.000 1.095 914 S CB 0.255 63.395 63.200 -0.100 0.000 1.007 914 S HN 0.284 nan 8.310 nan 0.000 0.474 915 F N 2.546 122.485 119.950 -0.019 0.000 2.313 915 F HA 0.288 4.814 4.527 -0.001 0.000 0.369 915 F C 1.440 177.227 175.800 -0.022 0.000 1.109 915 F CA -0.870 57.115 58.000 -0.025 0.000 1.132 915 F CB 0.807 39.778 39.000 -0.048 0.000 1.291 915 F HN 0.525 nan 8.300 nan 0.000 0.496 916 E N 0.943 121.238 120.200 0.158 0.000 2.077 916 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 916 E C 0.620 177.260 176.600 0.067 0.000 0.989 916 E CA 0.897 57.345 56.400 0.080 0.000 0.800 916 E CB -0.282 29.452 29.700 0.056 0.000 0.746 916 E HN 0.356 nan 8.360 nan 0.000 0.452 917 T N 4.274 118.868 114.554 0.067 0.000 2.728 917 T HA 0.301 4.650 4.350 -0.001 0.000 0.296 917 T C -2.459 172.273 174.700 0.053 0.000 0.940 917 T CA -1.486 60.638 62.100 0.040 0.000 1.013 917 T CB 1.446 70.322 68.868 0.014 0.000 0.912 917 T HN -0.122 nan 8.240 nan 0.000 0.484 918 P HA 0.181 nan 4.420 nan 0.000 0.266 918 P C -0.483 176.801 177.300 -0.026 0.000 1.195 918 P CA -0.142 62.997 63.100 0.065 0.000 0.768 918 P CB 0.429 32.152 31.700 0.039 0.000 0.838 919 I N 1.571 122.097 120.570 -0.073 0.000 2.336 919 I HA 0.146 4.316 4.170 -0.001 0.000 0.292 919 I C 0.293 176.262 176.117 -0.247 0.000 0.991 919 I CA -0.378 60.727 61.300 -0.325 0.000 1.227 919 I CB 1.247 38.797 38.000 -0.751 0.000 1.366 919 I HN 0.191 nan 8.210 nan 0.000 0.466 920 S N 5.382 120.952 115.700 -0.216 0.000 2.465 920 S HA 0.672 5.142 4.470 -0.001 0.000 0.279 920 S C -0.084 174.456 174.600 -0.100 0.000 1.201 920 S CA -0.522 57.612 58.200 -0.110 0.000 1.053 920 S CB 0.957 64.131 63.200 -0.044 0.000 0.953 920 S HN 0.722 nan 8.310 nan 0.000 0.488 921 A N 2.931 125.722 122.820 -0.049 0.000 2.520 921 A HA 0.584 4.903 4.320 -0.001 0.000 0.298 921 A C 0.338 177.909 177.584 -0.023 0.000 1.051 921 A CA -0.749 51.312 52.037 0.040 0.000 0.690 921 A CB 1.338 20.388 19.000 0.083 0.000 1.281 921 A HN 0.725 nan 8.150 nan 0.000 0.402 922 K N 0.005 120.348 120.400 -0.095 0.000 2.308 922 K HA 0.225 4.544 4.320 -0.001 0.000 0.197 922 K C -0.922 175.353 176.600 -0.541 0.000 1.049 922 K CA 0.892 56.960 56.287 -0.365 0.000 0.991 922 K CB 0.124 32.290 32.500 -0.557 0.000 0.836 922 K HN 0.681 nan 8.250 nan 0.000 0.500 923 Y N -0.039 120.293 120.300 0.054 0.000 2.442 923 Y HA 0.486 5.036 4.550 -0.001 0.000 0.344 923 Y C -0.774 175.317 175.900 0.318 0.000 0.976 923 Y CA -1.102 57.087 58.100 0.147 0.000 1.040 923 Y CB 1.852 40.346 38.460 0.057 0.000 1.228 923 Y HN -0.132 nan 8.280 nan 0.000 0.451 924 I N 4.165 125.063 120.570 0.546 0.000 2.692 924 I HA 0.704 4.873 4.170 -0.001 0.000 0.293 924 I C -1.398 175.068 176.117 0.581 0.000 1.200 924 I CA -0.560 61.106 61.300 0.610 0.000 1.036 924 I CB 1.606 39.931 38.000 0.542 0.000 1.258 924 I HN 0.873 nan 8.210 nan 0.000 0.421 925 R N 6.136 126.973 120.500 0.562 0.000 2.716 925 R HA 0.605 4.944 4.340 -0.001 0.000 0.271 925 R C -2.275 174.310 176.300 0.476 0.000 1.028 925 R CA -1.070 55.277 56.100 0.412 0.000 0.883 925 R CB 1.211 31.585 30.300 0.123 0.000 1.250 925 R HN 0.528 nan 8.270 nan 0.000 0.465 926 L N 1.156 122.672 121.223 0.489 0.000 2.309 926 L HA 0.545 4.884 4.340 -0.001 0.000 0.282 926 L C -0.551 176.530 176.870 0.351 0.000 1.036 926 L CA -0.681 54.483 54.840 0.540 0.000 0.806 926 L CB 2.245 44.737 42.059 0.721 0.000 1.220 926 L HN 0.710 nan 8.230 nan 0.000 0.429 927 T N 1.413 116.052 114.554 0.142 0.000 2.841 927 T HA 0.217 4.566 4.350 -0.001 0.000 0.285 927 T C -0.315 174.109 174.700 -0.459 0.000 0.991 927 T CA -0.657 61.348 62.100 -0.158 0.000 0.966 927 T CB 1.424 70.206 68.868 -0.145 0.000 0.962 927 T HN 0.435 nan 8.240 nan 0.000 0.438 928 N N 2.277 120.354 118.700 -1.038 0.000 2.454 928 N HA 0.144 4.884 4.740 -0.001 0.000 0.254 928 N C 0.532 175.817 175.510 -0.375 0.000 1.228 928 N CA 0.196 52.578 53.050 -1.115 0.000 0.900 928 N CB 0.511 38.197 38.487 -1.334 0.000 1.089 928 N HN 0.624 nan 8.380 nan 0.000 0.449 929 M N 0.819 120.311 119.600 -0.181 0.000 2.313 929 M HA 0.180 4.660 4.480 -0.001 0.000 0.273 929 M C -0.242 176.043 176.300 -0.024 0.000 1.049 929 M CA 0.118 55.379 55.300 -0.065 0.000 1.004 929 M CB 0.395 32.991 32.600 -0.008 0.000 1.461 929 M HN 0.572 nan 8.290 nan 0.000 0.514 930 E N 0.878 121.070 120.200 -0.014 0.000 2.311 930 E HA 0.205 4.555 4.350 -0.001 0.000 0.281 930 E C -1.233 175.409 176.600 0.069 0.000 0.905 930 E CA -0.606 55.818 56.400 0.039 0.000 0.778 930 E CB 1.275 31.019 29.700 0.074 0.000 1.240 930 E HN 0.065 nan 8.360 nan 0.000 0.410 931 N N 3.701 122.441 118.700 0.068 0.000 2.359 931 N HA 0.070 4.810 4.740 -0.001 0.000 0.261 931 N C -0.527 175.055 175.510 0.120 0.000 1.267 931 N CA 0.695 53.802 53.050 0.095 0.000 0.864 931 N CB 0.367 38.898 38.487 0.074 0.000 1.063 931 N HN 0.521 nan 8.380 nan 0.000 0.474 932 I N 1.588 122.254 120.570 0.160 0.000 2.569 932 I HA 0.165 4.335 4.170 -0.001 0.000 0.290 932 I C -0.345 175.859 176.117 0.144 0.000 1.088 932 I CA -0.808 60.590 61.300 0.163 0.000 1.047 932 I CB 1.490 39.623 38.000 0.222 0.000 1.237 932 I HN 0.254 nan 8.210 nan 0.000 0.421 933 N N 7.232 125.993 118.700 0.102 0.000 3.193 933 N HA 0.172 4.912 4.740 -0.001 0.000 0.312 933 N C -1.319 174.231 175.510 0.067 0.000 1.261 933 N CA 0.389 53.487 53.050 0.082 0.000 1.208 933 N CB -0.108 38.408 38.487 0.049 0.000 1.471 933 N HN 0.457 nan 8.380 nan 0.000 0.548 934 K N 0.257 120.724 120.400 0.111 0.000 2.508 934 K HA 0.283 4.602 4.320 -0.001 0.000 0.260 934 K C -0.662 176.075 176.600 0.229 0.000 0.949 934 K CA -0.845 55.499 56.287 0.096 0.000 0.834 934 K CB 1.280 33.804 32.500 0.039 0.000 1.365 934 K HN 0.019 nan 8.250 nan 0.000 0.437 935 W N 1.746 123.013 121.300 -0.056 0.000 1.777 935 W HA 0.407 5.066 4.660 -0.001 0.000 0.376 935 W C 0.019 176.446 176.519 -0.153 0.000 1.628 935 W CA -0.511 56.783 57.345 -0.085 0.000 1.760 935 W CB -0.085 29.365 29.460 -0.017 0.000 1.367 935 W HN 0.281 nan 8.180 nan 0.000 0.722 936 L N 1.047 122.296 121.223 0.044 0.000 2.470 936 L HA 0.396 4.736 4.340 -0.001 0.000 0.268 936 L C -0.075 176.571 176.870 -0.373 0.000 0.964 936 L CA -0.812 53.779 54.840 -0.414 0.000 0.839 936 L CB 1.904 43.497 42.059 -0.776 0.000 1.276 936 L HN 0.340 nan 8.230 nan 0.000 0.403 937 T N -1.111 113.015 114.554 -0.714 0.000 2.859 937 T HA 0.814 5.164 4.350 -0.001 0.000 0.281 937 T C -0.673 173.489 174.700 -0.898 0.000 1.005 937 T CA -0.557 61.158 62.100 -0.641 0.000 1.025 937 T CB 1.435 69.901 68.868 -0.670 0.000 0.977 937 T HN 0.213 nan 8.240 nan 0.000 0.458 938 F N -0.048 119.839 119.950 -0.105 0.000 2.613 938 F HA 0.578 5.105 4.527 -0.001 0.000 0.310 938 F C 0.964 176.749 175.800 -0.025 0.000 1.085 938 F CA -1.041 56.945 58.000 -0.024 0.000 0.945 938 F CB 2.653 41.794 39.000 0.235 0.000 1.298 938 F HN 0.640 nan 8.300 nan 0.000 0.455 939 S N -0.435 115.351 115.700 0.143 0.000 2.741 939 S HA 0.194 4.663 4.470 -0.001 0.000 0.245 939 S C -0.668 173.968 174.600 0.059 0.000 1.083 939 S CA 0.000 58.233 58.200 0.055 0.000 0.873 939 S CB 0.838 64.026 63.200 -0.020 0.000 0.814 939 S HN 0.594 nan 8.310 nan 0.000 0.476 940 E N -0.277 119.909 120.200 -0.023 0.000 2.381 940 E HA 0.520 4.869 4.350 -0.001 0.000 0.286 940 E C -2.242 174.232 176.600 -0.210 0.000 0.960 940 E CA -0.355 56.042 56.400 -0.005 0.000 0.793 940 E CB 0.943 30.644 29.700 0.001 0.000 1.225 940 E HN 0.084 nan 8.360 nan 0.000 0.420 941 F N 2.211 122.174 119.950 0.021 0.000 2.499 941 F HA 0.825 5.351 4.527 -0.001 0.000 0.333 941 F C 0.012 175.894 175.800 0.136 0.000 1.138 941 F CA -0.560 57.425 58.000 -0.025 0.000 0.945 941 F CB 2.131 40.926 39.000 -0.343 0.000 1.181 941 F HN 0.479 nan 8.300 nan 0.000 0.435 942 A N 4.395 127.480 122.820 0.442 0.000 2.475 942 A HA 0.903 5.223 4.320 -0.001 0.000 0.301 942 A C -0.921 176.872 177.584 0.349 0.000 1.059 942 A CA -0.726 51.502 52.037 0.319 0.000 0.710 942 A CB 1.377 20.481 19.000 0.173 0.000 1.288 942 A HN 0.797 nan 8.150 nan 0.000 0.408 943 I N -0.885 119.825 120.570 0.232 0.000 2.750 943 I HA 0.882 5.051 4.170 -0.001 0.000 0.308 943 I C -1.043 175.104 176.117 0.050 0.000 1.016 943 I CA -1.105 60.284 61.300 0.148 0.000 1.098 943 I CB 2.076 40.182 38.000 0.177 0.000 1.279 943 I HN 0.244 nan 8.210 nan 0.000 0.454 944 V N 3.184 123.089 119.914 -0.016 0.000 2.448 944 V HA 0.568 4.688 4.120 -0.001 0.000 0.295 944 V C -0.187 175.895 176.094 -0.021 0.000 1.025 944 V CA -0.291 61.986 62.300 -0.039 0.000 0.859 944 V CB 1.208 32.971 31.823 -0.100 0.000 0.988 944 V HN 0.812 nan 8.190 nan 0.000 0.431 945 S N 2.322 118.022 115.700 -0.001 0.000 2.609 945 S HA 0.281 4.750 4.470 -0.001 0.000 0.250 945 S C 0.301 174.905 174.600 0.006 0.000 1.112 945 S CA -0.634 57.572 58.200 0.010 0.000 1.102 945 S CB 1.030 64.246 63.200 0.026 0.000 1.124 945 S HN 0.766 nan 8.310 nan 0.000 0.460 946 D N 2.668 123.069 120.400 0.002 0.000 2.221 946 D HA -0.127 4.512 4.640 -0.001 0.000 0.204 946 D C 1.630 177.932 176.300 0.005 0.000 0.982 946 D CA 1.064 55.065 54.000 0.001 0.000 0.857 946 D CB 0.112 40.911 40.800 -0.000 0.000 0.934 946 D HN 0.829 nan 8.370 nan 0.000 0.475 947 E N 0.213 120.417 120.200 0.007 0.000 2.085 947 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 947 E C 1.998 178.602 176.600 0.007 0.000 0.994 947 E CA 0.597 57.001 56.400 0.006 0.000 0.801 947 E CB -0.058 29.646 29.700 0.006 0.000 0.743 947 E HN 0.262 nan 8.360 nan 0.000 0.453 948 L N 0.157 121.386 121.223 0.010 0.000 2.395 948 L HA -0.013 4.326 4.340 -0.001 0.000 0.218 948 L C 0.311 177.186 176.870 0.010 0.000 1.130 948 L CA 0.224 55.070 54.840 0.011 0.000 0.826 948 L CB -0.099 41.970 42.059 0.017 0.000 0.941 948 L HN 0.159 nan 8.230 nan 0.000 0.451 949 E N 0.000 120.205 120.200 0.008 0.000 2.725 949 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 949 E CA 0.000 56.404 56.400 0.006 0.000 0.976 949 E CB 0.000 29.704 29.700 0.006 0.000 0.812 949 E HN 0.000 nan 8.360 nan 0.000 0.440