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 2wdb_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 -0.007 0.000 1.140 804 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 804 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 805 A N 3.276 126.090 122.820 -0.010 0.000 2.511 805 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 805 A C 0.630 178.208 177.584 -0.010 0.000 1.069 805 A CA 0.686 52.714 52.037 -0.015 0.000 0.763 805 A CB 0.090 19.081 19.000 -0.015 0.000 1.001 805 A HN 0.641 nan 8.150 nan 0.000 0.498 806 S N 1.865 117.556 115.700 -0.014 0.000 2.739 806 S HA 0.545 5.015 4.470 -0.000 0.000 0.306 806 S C -0.045 174.551 174.600 -0.006 0.000 1.115 806 S CA -0.427 57.770 58.200 -0.006 0.000 0.985 806 S CB 0.555 63.755 63.200 0.000 0.000 1.133 806 S HN 1.015 nan 8.310 nan 0.000 0.541 807 N N 0.864 119.565 118.700 0.002 0.000 2.416 807 N HA 0.399 5.139 4.740 -0.000 0.000 0.246 807 N C -2.482 173.030 175.510 0.004 0.000 1.260 807 N CA -0.980 52.073 53.050 0.006 0.000 0.897 807 N CB -0.144 38.350 38.487 0.011 0.000 1.110 807 N HN 0.457 nan 8.380 nan 0.000 0.439 808 P HA 0.262 nan 4.420 nan 0.000 0.278 808 P C -1.014 176.300 177.300 0.022 0.000 1.258 808 P CA -0.521 62.585 63.100 0.010 0.000 0.811 808 P CB 1.222 32.933 31.700 0.018 0.000 1.063 809 S N -0.205 115.512 115.700 0.029 0.000 2.556 809 S HA 0.380 4.849 4.470 -0.000 0.000 0.271 809 S C -0.924 173.686 174.600 0.017 0.000 1.135 809 S CA -0.579 57.639 58.200 0.030 0.000 0.858 809 S CB 1.131 64.357 63.200 0.043 0.000 1.114 809 S HN 0.414 nan 8.310 nan 0.000 0.468 810 L N 3.424 124.640 121.223 -0.012 0.000 2.313 810 L HA 0.507 4.847 4.340 -0.000 0.000 0.282 810 L C -1.259 175.578 176.870 -0.056 0.000 1.092 810 L CA 0.109 54.904 54.840 -0.076 0.000 0.831 810 L CB -0.012 41.991 42.059 -0.094 0.000 1.159 810 L HN 0.480 nan 8.230 nan 0.000 0.442 811 I N 5.721 126.259 120.570 -0.053 0.000 2.406 811 I HA 0.568 4.738 4.170 -0.000 0.000 0.290 811 I C -0.127 175.965 176.117 -0.042 0.000 0.999 811 I CA -0.568 60.745 61.300 0.021 0.000 1.124 811 I CB 1.384 39.469 38.000 0.142 0.000 1.289 811 I HN 0.691 nan 8.210 nan 0.000 0.441 812 R N 2.839 123.209 120.500 -0.217 0.000 2.795 812 R HA 0.548 4.888 4.340 -0.000 0.000 0.268 812 R C -0.860 174.709 176.300 -1.219 0.000 1.041 812 R CA -0.848 54.795 56.100 -0.763 0.000 0.927 812 R CB 0.038 29.882 30.300 -0.760 0.000 1.235 812 R HN 0.310 nan 8.270 nan 0.000 0.463 813 S N 0.522 114.975 115.700 -2.078 0.000 2.549 813 S HA -0.033 4.437 4.470 -0.000 0.000 0.286 813 S C 0.774 174.737 174.600 -1.063 0.000 1.314 813 S CA -0.003 57.141 58.200 -1.761 0.000 1.062 813 S CB 0.620 62.649 63.200 -1.952 0.000 0.865 813 S HN 0.707 nan 8.310 nan 0.000 0.498 814 E N 2.676 122.527 120.200 -0.582 0.000 2.085 814 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 814 E C 1.805 178.277 176.600 -0.214 0.000 0.994 814 E CA 1.629 57.850 56.400 -0.299 0.000 0.801 814 E CB -0.094 29.503 29.700 -0.171 0.000 0.743 814 E HN 0.760 nan 8.360 nan 0.000 0.453 815 S N -0.653 114.928 115.700 -0.198 0.000 2.527 815 S HA -0.040 4.430 4.470 -0.000 0.000 0.222 815 S C 0.358 175.009 174.600 0.085 0.000 0.985 815 S CA -0.354 57.822 58.200 -0.041 0.000 0.921 815 S CB -0.334 62.864 63.200 -0.003 0.000 0.772 815 S HN 0.199 nan 8.310 nan 0.000 0.529 816 W N 3.050 124.251 121.300 -0.166 0.000 2.193 816 W HA 0.406 5.066 4.660 -0.000 0.000 0.338 816 W C 0.575 177.055 176.519 -0.065 0.000 1.310 816 W CA -1.183 56.066 57.345 -0.159 0.000 1.243 816 W CB -0.311 28.948 29.460 -0.336 0.000 1.165 816 W HN 0.330 nan 8.180 nan 0.000 0.566 817 Q N 0.936 120.843 119.800 0.177 0.000 2.337 817 Q HA 0.404 4.743 4.340 -0.000 0.000 0.266 817 Q C -0.779 175.315 176.000 0.156 0.000 1.023 817 Q CA -1.068 54.800 55.803 0.108 0.000 0.829 817 Q CB 2.518 31.240 28.738 -0.027 0.000 1.306 817 Q HN 0.094 nan 8.270 nan 0.000 0.449 818 V N 3.389 123.394 119.914 0.151 0.000 2.415 818 V HA -0.061 4.059 4.120 -0.000 0.000 0.267 818 V C -0.036 176.065 176.094 0.011 0.000 1.042 818 V CA 0.523 62.863 62.300 0.067 0.000 1.000 818 V CB -0.271 31.578 31.823 0.043 0.000 1.015 818 V HN 0.798 nan 8.190 nan 0.000 0.478 819 Y N 3.871 124.070 120.300 -0.169 0.000 2.500 819 Y HA 0.348 4.899 4.550 0.000 0.000 0.284 819 Y C 1.012 176.848 175.900 -0.108 0.000 1.118 819 Y CA 0.529 58.497 58.100 -0.220 0.000 1.241 819 Y CB 0.712 38.895 38.460 -0.461 0.000 1.171 819 Y HN 0.608 nan 8.280 nan 0.000 0.540 820 E N -0.101 120.105 120.200 0.009 0.000 2.331 820 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 820 E C -0.275 176.354 176.600 0.047 0.000 0.895 820 E CA -0.005 56.407 56.400 0.020 0.000 0.753 820 E CB 1.733 31.601 29.700 0.280 0.000 1.216 820 E HN 0.470 nan 8.360 nan 0.000 0.434 821 G N 2.808 111.612 108.800 0.006 0.000 2.642 821 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 821 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 821 G C -0.765 174.122 174.900 -0.023 0.000 1.338 821 G CA -0.113 44.985 45.100 -0.003 0.000 0.883 821 G HN 0.659 nan 8.290 nan 0.000 0.570 822 N N -0.664 118.027 118.700 -0.016 0.000 2.229 822 N HA 0.442 5.182 4.740 -0.000 0.000 0.298 822 N C 0.976 176.486 175.510 0.000 0.000 1.114 822 N CA -0.495 52.551 53.050 -0.007 0.000 0.776 822 N CB 1.804 40.294 38.487 0.005 0.000 1.501 822 N HN 0.632 nan 8.380 nan 0.000 0.474 823 E N 0.819 121.030 120.200 0.019 0.000 2.209 823 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 823 E C 1.438 178.074 176.600 0.060 0.000 0.993 823 E CA 0.933 57.367 56.400 0.057 0.000 0.819 823 E CB -0.009 29.754 29.700 0.106 0.000 0.745 823 E HN 0.631 nan 8.360 nan 0.000 0.477 824 A N 1.873 124.720 122.820 0.045 0.000 2.019 824 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 824 A C 1.646 179.261 177.584 0.052 0.000 1.164 824 A CA 1.169 53.233 52.037 0.045 0.000 0.644 824 A CB -0.389 18.630 19.000 0.033 0.000 0.805 824 A HN 0.142 nan 8.150 nan 0.000 0.449 825 N N -0.003 118.726 118.700 0.048 0.000 2.588 825 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 825 N C 1.052 176.612 175.510 0.084 0.000 1.094 825 N CA 0.801 53.882 53.050 0.052 0.000 0.921 825 N CB -0.390 38.120 38.487 0.037 0.000 0.959 825 N HN 0.568 nan 8.380 nan 0.000 0.448 826 L N -0.587 120.706 121.223 0.117 0.000 2.592 826 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 826 L C 0.809 177.790 176.870 0.184 0.000 1.127 826 L CA 0.322 55.279 54.840 0.196 0.000 0.884 826 L CB 0.179 42.395 42.059 0.262 0.000 1.065 826 L HN 0.072 nan 8.230 nan 0.000 0.457 827 L N -0.784 120.511 121.223 0.119 0.000 3.333 827 L HA 0.125 4.465 4.340 -0.000 0.000 0.299 827 L C 0.615 177.531 176.870 0.076 0.000 1.256 827 L CA -0.126 54.777 54.840 0.105 0.000 1.037 827 L CB 0.368 42.478 42.059 0.085 0.000 1.423 827 L HN 0.096 nan 8.230 nan 0.000 0.605 828 D N -0.387 120.053 120.400 0.067 0.000 2.340 828 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 828 D C 1.547 177.874 176.300 0.044 0.000 1.039 828 D CA 0.671 54.700 54.000 0.048 0.000 0.866 828 D CB 0.394 41.218 40.800 0.039 0.000 0.913 828 D HN 0.193 nan 8.370 nan 0.000 0.523 829 G N 0.268 109.100 108.800 0.053 0.000 2.184 829 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 829 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 829 G C -0.178 174.741 174.900 0.033 0.000 0.975 829 G CA 0.302 45.428 45.100 0.044 0.000 0.642 829 G HN 0.583 nan 8.290 nan 0.000 0.536 830 D N 0.444 120.863 120.400 0.030 0.000 2.392 830 D HA 0.490 5.130 4.640 -0.000 0.000 0.228 830 D C 1.031 177.340 176.300 0.015 0.000 1.074 830 D CA -0.663 53.349 54.000 0.019 0.000 0.838 830 D CB 0.733 41.542 40.800 0.016 0.000 1.067 830 D HN -0.014 nan 8.370 nan 0.000 0.511 831 D N 2.230 122.633 120.400 0.006 0.000 2.228 831 D HA -0.141 4.499 4.640 -0.000 0.000 0.203 831 D C 0.800 177.091 176.300 -0.015 0.000 0.988 831 D CA 0.883 54.879 54.000 -0.006 0.000 0.864 831 D CB 0.243 41.036 40.800 -0.012 0.000 0.928 831 D HN 0.410 nan 8.370 nan 0.000 0.469 832 N N -0.087 118.606 118.700 -0.012 0.000 2.270 832 N HA -0.004 4.736 4.740 -0.000 0.000 0.198 832 N C -0.049 175.452 175.510 -0.015 0.000 1.117 832 N CA 0.211 53.249 53.050 -0.019 0.000 0.845 832 N CB 0.668 39.144 38.487 -0.017 0.000 0.980 832 N HN 0.228 nan 8.380 nan 0.000 0.486 833 T N -2.315 112.237 114.554 -0.004 0.000 2.829 833 T HA 0.809 5.159 4.350 -0.000 0.000 0.280 833 T C 0.331 175.037 174.700 0.010 0.000 0.999 833 T CA -0.803 61.299 62.100 0.003 0.000 0.983 833 T CB 2.609 71.485 68.868 0.013 0.000 0.968 833 T HN 0.046 nan 8.240 nan 0.000 0.446 834 G N 0.233 109.036 108.800 0.005 0.000 2.782 834 G HA2 0.696 4.656 3.960 -0.000 0.000 0.304 834 G HA3 0.696 4.656 3.960 -0.000 0.000 0.304 834 G C -1.676 173.230 174.900 0.009 0.000 1.315 834 G CA -0.486 44.624 45.100 0.018 0.000 0.791 834 G HN 1.117 nan 8.290 nan 0.000 0.519 835 V N -0.527 119.385 119.914 -0.004 0.000 2.925 835 V HA 0.786 4.906 4.120 -0.000 0.000 0.311 835 V C -1.855 174.199 176.094 -0.066 0.000 1.104 835 V CA -0.895 61.355 62.300 -0.083 0.000 0.954 835 V CB 2.137 33.809 31.823 -0.250 0.000 1.022 835 V HN 0.760 nan 8.190 nan 0.000 0.427 836 W N 6.646 127.824 121.300 -0.205 0.000 2.361 836 W HA 0.571 5.231 4.660 -0.001 0.000 0.314 836 W C -1.387 175.028 176.519 -0.174 0.000 1.041 836 W CA -1.588 55.698 57.345 -0.099 0.000 1.241 836 W CB 1.044 30.585 29.460 0.135 0.000 1.279 836 W HN 0.584 nan 8.180 nan 0.000 0.436 837 Y N 4.647 125.089 120.300 0.237 0.000 2.326 837 Y HA 0.172 4.722 4.550 0.000 0.000 0.337 837 Y C 0.850 176.515 175.900 -0.391 0.000 1.023 837 Y CA -0.582 57.472 58.100 -0.077 0.000 1.143 837 Y CB 1.215 39.540 38.460 -0.224 0.000 1.183 837 Y HN 0.266 nan 8.280 nan 0.000 0.485 838 K N 2.932 122.973 120.400 -0.597 0.000 2.322 838 K HA 0.212 4.532 4.320 -0.000 0.000 0.283 838 K C -0.371 175.739 176.600 -0.817 0.000 1.042 838 K CA -0.378 55.015 56.287 -1.490 0.000 0.958 838 K CB 0.517 32.099 32.500 -1.531 0.000 0.984 838 K HN 0.745 nan 8.250 nan 0.000 0.473 839 T N 2.079 116.158 114.554 -0.791 0.000 2.902 839 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 839 T C 0.696 175.322 174.700 -0.123 0.000 1.009 839 T CA -1.016 60.921 62.100 -0.271 0.000 1.051 839 T CB 0.981 69.787 68.868 -0.102 0.000 0.999 839 T HN 0.482 nan 8.240 nan 0.000 0.474 840 L N 1.030 122.253 121.223 0.000 0.000 2.945 840 L HA 0.438 4.778 4.340 -0.000 0.000 0.171 840 L C 0.867 177.779 176.870 0.071 0.000 1.669 840 L CA -1.287 53.569 54.840 0.028 0.000 1.963 840 L CB -0.215 41.861 42.059 0.028 0.000 2.719 840 L HN 0.734 nan 8.230 nan 0.000 0.570 841 N N 1.067 119.805 118.700 0.063 0.000 2.714 841 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 841 N C 0.566 176.120 175.510 0.074 0.000 1.014 841 N CA 0.918 54.008 53.050 0.066 0.000 0.735 841 N CB -1.211 37.322 38.487 0.076 0.000 0.924 841 N HN 0.948 nan 8.380 nan 0.000 0.540 842 G N 1.287 110.130 108.800 0.072 0.000 2.314 842 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 842 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 842 G C 0.021 174.984 174.900 0.105 0.000 1.059 842 G CA 0.420 45.565 45.100 0.076 0.000 0.982 842 G HN 0.599 nan 8.290 nan 0.000 0.505 843 D N -1.440 119.057 120.400 0.162 0.000 2.723 843 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 843 D C 0.435 176.851 176.300 0.192 0.000 1.138 843 D CA 1.885 56.040 54.000 0.258 0.000 0.676 843 D CB -1.744 39.176 40.800 0.200 0.000 1.069 843 D HN 0.736 nan 8.370 nan 0.000 0.430 844 T N 0.062 114.711 114.554 0.158 0.000 2.848 844 T HA 0.389 4.739 4.350 -0.000 0.000 0.285 844 T C -0.114 174.686 174.700 0.167 0.000 0.995 844 T CA -0.546 61.641 62.100 0.145 0.000 0.970 844 T CB 2.290 71.225 68.868 0.111 0.000 0.976 844 T HN 0.018 nan 8.240 nan 0.000 0.441 845 S N 3.802 119.625 115.700 0.205 0.000 2.430 845 S HA 0.508 4.978 4.470 -0.000 0.000 0.289 845 S C 0.112 174.854 174.600 0.237 0.000 1.143 845 S CA -0.801 57.572 58.200 0.289 0.000 1.067 845 S CB -0.399 63.072 63.200 0.451 0.000 0.964 845 S HN 0.493 nan 8.310 nan 0.000 0.485 846 L N 3.956 125.293 121.223 0.189 0.000 2.436 846 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 846 L C 1.036 177.947 176.870 0.068 0.000 1.168 846 L CA -0.840 54.067 54.840 0.112 0.000 0.815 846 L CB 0.379 42.488 42.059 0.085 0.000 1.109 846 L HN 0.709 nan 8.230 nan 0.000 0.462 847 A N 1.291 124.121 122.820 0.017 0.000 2.520 847 A HA 0.416 4.736 4.320 -0.000 0.000 0.235 847 A C 1.184 178.745 177.584 -0.038 0.000 1.065 847 A CA 0.649 52.659 52.037 -0.044 0.000 0.764 847 A CB -0.142 18.839 19.000 -0.033 0.000 1.002 847 A HN 1.114 nan 8.150 nan 0.000 0.502 848 G N 0.876 109.628 108.800 -0.080 0.000 2.234 848 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 848 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 848 G C 0.124 175.041 174.900 0.028 0.000 0.997 848 G CA 0.366 45.439 45.100 -0.045 0.000 0.623 848 G HN 0.901 nan 8.290 nan 0.000 0.514 849 E N 0.058 120.269 120.200 0.017 0.000 2.404 849 E HA 0.533 4.883 4.350 -0.000 0.000 0.261 849 E C 0.048 176.692 176.600 0.073 0.000 1.074 849 E CA 0.487 56.904 56.400 0.029 0.000 0.917 849 E CB 0.382 30.262 29.700 0.302 0.000 0.965 849 E HN 0.750 nan 8.360 nan 0.000 0.433 850 F N -0.079 119.839 119.950 -0.053 0.000 2.668 850 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 850 F C -1.396 174.338 175.800 -0.111 0.000 1.117 850 F CA -1.248 56.732 58.000 -0.034 0.000 0.951 850 F CB 1.188 40.039 39.000 -0.248 0.000 1.323 850 F HN 0.360 nan 8.300 nan 0.000 0.451 851 I N 1.098 121.800 120.570 0.220 0.000 2.752 851 I HA 0.879 5.049 4.170 -0.000 0.000 0.295 851 I C -0.570 175.413 176.117 -0.223 0.000 1.219 851 I CA -0.265 60.926 61.300 -0.181 0.000 1.030 851 I CB 1.987 39.683 38.000 -0.507 0.000 1.259 851 I HN 1.214 nan 8.210 nan 0.000 0.423 852 G N 6.082 114.633 108.800 -0.415 0.000 2.356 852 G HA2 0.380 4.340 3.960 -0.000 0.000 0.281 852 G HA3 0.380 4.340 3.960 -0.000 0.000 0.281 852 G C -2.239 172.530 174.900 -0.217 0.000 1.246 852 G CA -0.807 44.091 45.100 -0.336 0.000 0.889 852 G HN 0.601 nan 8.290 nan 0.000 0.486 853 L N 0.772 122.018 121.223 0.039 0.000 2.386 853 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 853 L C -1.390 175.592 176.870 0.187 0.000 0.993 853 L CA -0.901 53.990 54.840 0.085 0.000 0.819 853 L CB 2.281 44.417 42.059 0.128 0.000 1.294 853 L HN 0.561 nan 8.230 nan 0.000 0.414 854 D N 2.884 123.371 120.400 0.145 0.000 2.347 854 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 854 D C 0.642 176.913 176.300 -0.048 0.000 1.149 854 D CA -0.145 53.895 54.000 0.068 0.000 0.850 854 D CB 1.362 42.260 40.800 0.162 0.000 1.061 854 D HN 0.423 nan 8.370 nan 0.000 0.487 855 L N 3.168 124.303 121.223 -0.146 0.000 2.478 855 L HA 0.158 4.498 4.340 -0.000 0.000 0.223 855 L C 1.956 178.768 176.870 -0.096 0.000 1.140 855 L CA 0.568 55.361 54.840 -0.080 0.000 0.842 855 L CB -0.274 41.747 42.059 -0.064 0.000 0.953 855 L HN 0.766 nan 8.230 nan 0.000 0.452 856 G N 0.837 109.545 108.800 -0.154 0.000 2.253 856 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 856 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 856 G C 0.293 175.131 174.900 -0.104 0.000 0.998 856 G CA 0.628 45.668 45.100 -0.100 0.000 0.621 856 G HN 0.508 nan 8.290 nan 0.000 0.524 857 K N -0.531 119.792 120.400 -0.129 0.000 2.615 857 K HA 0.575 4.895 4.320 -0.000 0.000 0.291 857 K C -1.194 175.340 176.600 -0.110 0.000 1.017 857 K CA -1.050 55.178 56.287 -0.098 0.000 0.882 857 K CB 1.099 33.567 32.500 -0.053 0.000 1.522 857 K HN 0.093 nan 8.250 nan 0.000 0.412 858 E N 1.203 121.358 120.200 -0.076 0.000 2.324 858 E HA 0.229 4.579 4.350 -0.000 0.000 0.271 858 E C -0.568 176.010 176.600 -0.037 0.000 1.028 858 E CA -0.018 56.348 56.400 -0.057 0.000 0.890 858 E CB 0.626 30.305 29.700 -0.036 0.000 1.004 858 E HN 0.255 nan 8.360 nan 0.000 0.431 859 I N 3.029 123.581 120.570 -0.030 0.000 2.608 859 I HA 0.212 4.382 4.170 -0.000 0.000 0.295 859 I C -0.074 176.039 176.117 -0.007 0.000 1.049 859 I CA -0.962 60.332 61.300 -0.011 0.000 1.063 859 I CB 1.897 39.898 38.000 0.002 0.000 1.248 859 I HN 0.223 nan 8.210 nan 0.000 0.424 860 K N 6.422 126.822 120.400 0.000 0.000 2.315 860 K HA 0.379 4.699 4.320 -0.000 0.000 0.291 860 K C -0.860 175.760 176.600 0.034 0.000 1.074 860 K CA -0.155 56.135 56.287 0.005 0.000 0.936 860 K CB 0.367 32.870 32.500 0.006 0.000 1.049 860 K HN 0.405 nan 8.250 nan 0.000 0.471 861 L N 3.146 124.407 121.223 0.063 0.000 2.326 861 L HA 0.129 4.469 4.340 -0.000 0.000 0.278 861 L C 0.889 177.881 176.870 0.204 0.000 1.092 861 L CA -0.279 54.651 54.840 0.149 0.000 0.810 861 L CB 0.959 43.178 42.059 0.267 0.000 1.153 861 L HN 0.625 nan 8.230 nan 0.000 0.439 862 D N 1.830 122.269 120.400 0.066 0.000 2.392 862 D HA 0.217 4.857 4.640 -0.000 0.000 0.206 862 D C 0.713 176.806 176.300 -0.345 0.000 1.046 862 D CA 0.440 54.424 54.000 -0.026 0.000 0.865 862 D CB 1.549 42.324 40.800 -0.041 0.000 0.969 862 D HN 0.743 nan 8.370 nan 0.000 0.509 863 G N 0.675 109.148 108.800 -0.544 0.000 2.342 863 G HA2 0.442 4.402 3.960 -0.000 0.000 0.297 863 G HA3 0.442 4.402 3.960 -0.000 0.000 0.297 863 G C -1.887 172.662 174.900 -0.584 0.000 1.313 863 G CA -0.707 43.773 45.100 -1.033 0.000 0.830 863 G HN 0.060 nan 8.290 nan 0.000 0.506 864 I N -2.860 117.393 120.570 -0.528 0.000 3.074 864 I HA 0.939 5.109 4.170 -0.000 0.000 0.310 864 I C -0.577 175.364 176.117 -0.293 0.000 1.153 864 I CA -1.484 59.609 61.300 -0.345 0.000 0.993 864 I CB 2.569 40.228 38.000 -0.568 0.000 1.237 864 I HN 0.651 nan 8.210 nan 0.000 0.443 865 R N 3.153 123.552 120.500 -0.168 0.000 2.575 865 R HA 0.539 4.879 4.340 -0.000 0.000 0.292 865 R C -2.258 174.144 176.300 0.170 0.000 1.246 865 R CA -0.382 55.690 56.100 -0.047 0.000 0.973 865 R CB 0.799 31.097 30.300 -0.004 0.000 1.187 865 R HN 0.569 nan 8.270 nan 0.000 0.478 866 F N 3.443 123.344 119.950 -0.081 0.000 2.444 866 F HA 0.383 4.910 4.527 -0.000 0.000 0.342 866 F C 0.110 175.735 175.800 -0.292 0.000 1.121 866 F CA -1.380 56.433 58.000 -0.311 0.000 0.997 866 F CB 2.093 40.947 39.000 -0.244 0.000 1.130 866 F HN 0.014 nan 8.300 nan 0.000 0.454 867 V N 5.739 125.533 119.914 -0.200 0.000 2.318 867 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 867 V C 0.351 176.368 176.094 -0.128 0.000 1.030 867 V CA -0.649 61.578 62.300 -0.123 0.000 0.844 867 V CB 0.814 32.588 31.823 -0.082 0.000 1.015 867 V HN 0.630 nan 8.190 nan 0.000 0.460 868 I N 2.236 122.759 120.570 -0.079 0.000 2.783 868 I HA 0.992 5.162 4.170 -0.000 0.000 0.312 868 I C 0.694 176.672 176.117 -0.232 0.000 0.988 868 I CA -0.064 61.168 61.300 -0.113 0.000 1.182 868 I CB 1.387 39.289 38.000 -0.164 0.000 1.368 868 I HN 0.840 nan 8.210 nan 0.000 0.511 869 G N 3.063 111.609 108.800 -0.424 0.000 2.855 869 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.352 869 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.352 869 G C -0.843 173.887 174.900 -0.283 0.000 1.415 869 G CA 0.139 45.012 45.100 -0.378 0.000 0.871 869 G HN 1.313 nan 8.290 nan 0.000 0.543 870 K N -0.996 119.234 120.400 -0.283 0.000 2.533 870 K HA 0.610 4.930 4.320 -0.000 0.000 0.284 870 K C -0.741 175.731 176.600 -0.214 0.000 1.025 870 K CA -1.249 54.909 56.287 -0.215 0.000 0.900 870 K CB 0.989 33.359 32.500 -0.217 0.000 1.519 870 K HN 0.516 nan 8.250 nan 0.000 0.432 871 N N -0.525 118.077 118.700 -0.162 0.000 2.489 871 N HA 0.471 5.210 4.740 -0.000 0.000 0.284 871 N C 0.427 175.841 175.510 -0.159 0.000 1.158 871 N CA 0.824 53.787 53.050 -0.145 0.000 0.965 871 N CB 1.203 39.632 38.487 -0.096 0.000 1.195 871 N HN 0.980 nan 8.380 nan 0.000 0.506 872 G N 0.100 108.815 108.800 -0.142 0.000 2.509 872 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 872 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 872 G C 0.209 174.988 174.900 -0.202 0.000 1.152 872 G CA -0.198 44.825 45.100 -0.128 0.000 0.951 872 G HN 0.823 nan 8.290 nan 0.000 0.559 873 G N 0.080 108.760 108.800 -0.201 0.000 2.265 873 G HA2 0.514 4.474 3.960 -0.000 0.000 0.240 873 G HA3 0.514 4.474 3.960 -0.000 0.000 0.240 873 G C 1.645 175.947 174.900 -0.997 0.000 1.270 873 G CA 1.812 46.700 45.100 -0.353 0.000 0.901 873 G HN 2.591 nan 8.290 nan 0.000 0.507 874 G N 1.108 109.320 108.800 -0.981 0.000 2.179 874 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 874 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 874 G C 1.514 176.029 174.900 -0.642 0.000 1.010 874 G CA 1.137 45.614 45.100 -1.039 0.000 0.736 874 G HN 1.845 nan 8.290 nan 0.000 0.513 875 S N -1.174 114.266 115.700 -0.433 0.000 2.474 875 S HA 0.100 4.570 4.470 -0.000 0.000 0.235 875 S C 1.933 176.385 174.600 -0.246 0.000 0.997 875 S CA 1.613 59.628 58.200 -0.309 0.000 0.949 875 S CB 0.078 63.148 63.200 -0.217 0.000 0.766 875 S HN 0.527 nan 8.310 nan 0.000 0.517 876 S N 1.213 116.781 115.700 -0.221 0.000 2.556 876 S HA 0.185 4.655 4.470 -0.000 0.000 0.216 876 S C -0.280 174.214 174.600 -0.177 0.000 0.970 876 S CA -0.248 57.855 58.200 -0.161 0.000 0.912 876 S CB -0.039 63.095 63.200 -0.110 0.000 0.790 876 S HN 0.409 nan 8.310 nan 0.000 0.504 877 D N 3.187 123.437 120.400 -0.251 0.000 2.619 877 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 877 D C -0.119 175.950 176.300 -0.384 0.000 1.133 877 D CA 0.348 54.205 54.000 -0.238 0.000 1.017 877 D CB 0.104 40.803 40.800 -0.169 0.000 1.077 877 D HN 0.283 nan 8.370 nan 0.000 0.503 878 K N 0.440 120.654 120.400 -0.310 0.000 2.469 878 K HA 0.312 4.632 4.320 -0.000 0.000 0.254 878 K C -0.392 176.112 176.600 -0.159 0.000 0.939 878 K CA -0.959 55.093 56.287 -0.393 0.000 0.812 878 K CB 2.026 34.360 32.500 -0.276 0.000 1.301 878 K HN 0.044 nan 8.250 nan 0.000 0.433 879 W N 2.015 123.243 121.300 -0.120 0.000 2.193 879 W HA 0.044 4.704 4.660 0.000 0.000 0.338 879 W C 0.982 177.605 176.519 0.173 0.000 1.310 879 W CA -0.151 57.214 57.345 0.033 0.000 1.243 879 W CB -0.398 29.088 29.460 0.045 0.000 1.165 879 W HN 0.798 nan 8.180 nan 0.000 0.566 880 N N 1.279 120.233 118.700 0.423 0.000 2.135 880 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 880 N C 0.004 175.755 175.510 0.402 0.000 1.027 880 N CA 1.041 54.292 53.050 0.334 0.000 0.849 880 N CB 0.087 38.701 38.487 0.212 0.000 1.002 880 N HN 0.151 nan 8.380 nan 0.000 0.425 881 K N 0.570 121.206 120.400 0.394 0.000 2.345 881 K HA 0.361 4.681 4.320 -0.000 0.000 0.255 881 K C -1.449 175.387 176.600 0.392 0.000 0.934 881 K CA -0.504 55.955 56.287 0.285 0.000 0.801 881 K CB 1.836 34.420 32.500 0.140 0.000 1.137 881 K HN 0.029 nan 8.250 nan 0.000 0.424 882 F N -0.371 119.690 119.950 0.185 0.000 2.779 882 F HA 0.566 5.093 4.527 0.000 0.000 0.316 882 F C -1.595 174.370 175.800 0.276 0.000 1.164 882 F CA -1.350 56.734 58.000 0.140 0.000 0.924 882 F CB 1.090 40.223 39.000 0.221 0.000 1.348 882 F HN 0.327 nan 8.300 nan 0.000 0.467 883 K N 0.985 121.618 120.400 0.388 0.000 2.469 883 K HA 0.761 5.081 4.320 -0.000 0.000 0.254 883 K C -2.301 174.574 176.600 0.459 0.000 0.939 883 K CA -0.985 55.506 56.287 0.339 0.000 0.812 883 K CB 2.776 35.366 32.500 0.149 0.000 1.301 883 K HN 0.846 nan 8.250 nan 0.000 0.433 884 L N 2.200 123.721 121.223 0.498 0.000 2.272 884 L HA 0.375 4.715 4.340 -0.000 0.000 0.289 884 L C -0.948 176.140 176.870 0.363 0.000 1.032 884 L CA 0.435 55.573 54.840 0.498 0.000 0.810 884 L CB 0.805 43.197 42.059 0.556 0.000 1.205 884 L HN 0.882 nan 8.230 nan 0.000 0.422 885 E N 3.964 124.388 120.200 0.374 0.000 2.393 885 E HA 0.578 4.928 4.350 -0.000 0.000 0.273 885 E C -1.711 175.236 176.600 0.579 0.000 0.918 885 E CA -0.893 55.722 56.400 0.359 0.000 0.773 885 E CB 1.779 31.616 29.700 0.227 0.000 1.275 885 E HN 0.514 nan 8.360 nan 0.000 0.451 886 Y N -0.999 119.557 120.300 0.427 0.000 2.638 886 Y HA 0.846 5.396 4.550 -0.000 0.000 0.339 886 Y C -0.894 175.025 175.900 0.030 0.000 1.084 886 Y CA -1.026 57.277 58.100 0.338 0.000 1.068 886 Y CB 2.201 40.743 38.460 0.137 0.000 1.294 886 Y HN 0.602 nan 8.280 nan 0.000 0.480 887 S N 0.625 116.197 115.700 -0.215 0.000 2.570 887 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 887 S C -1.052 173.469 174.600 -0.131 0.000 1.149 887 S CA -0.541 57.292 58.200 -0.612 0.000 0.837 887 S CB 1.666 63.828 63.200 -1.731 0.000 1.124 887 S HN 0.757 nan 8.310 nan 0.000 0.465 888 L N 2.098 123.241 121.223 -0.135 0.000 2.537 888 L HA 0.435 4.775 4.340 -0.000 0.000 0.224 888 L C 1.044 177.931 176.870 0.028 0.000 1.065 888 L CA 1.357 56.190 54.840 -0.011 0.000 0.860 888 L CB -0.032 42.017 42.059 -0.016 0.000 1.086 888 L HN 0.865 nan 8.230 nan 0.000 0.482 889 D N -4.046 116.297 120.400 -0.095 0.000 2.503 889 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 889 D C 0.602 176.763 176.300 -0.231 0.000 1.183 889 D CA -0.087 53.863 54.000 -0.084 0.000 0.827 889 D CB -0.327 40.411 40.800 -0.104 0.000 1.034 889 D HN 0.010 nan 8.370 nan 0.000 0.510 890 N N -0.077 118.293 118.700 -0.549 0.000 2.714 890 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 890 N C 0.291 175.589 175.510 -0.354 0.000 1.117 890 N CA 1.308 53.904 53.050 -0.757 0.000 0.719 890 N CB -0.739 37.238 38.487 -0.850 0.000 1.081 890 N HN 0.498 nan 8.380 nan 0.000 0.557 891 E N -1.684 118.304 120.200 -0.354 0.000 2.905 891 E HA 0.367 4.717 4.350 -0.000 0.000 0.197 891 E C -0.500 176.027 176.600 -0.121 0.000 1.016 891 E CA 0.326 56.636 56.400 -0.149 0.000 1.307 891 E CB 0.338 29.970 29.700 -0.114 0.000 1.255 891 E HN 0.165 nan 8.360 nan 0.000 0.527 892 S N 0.431 115.986 115.700 -0.242 0.000 2.480 892 S HA 0.440 4.909 4.470 -0.000 0.000 0.286 892 S C -1.307 173.067 174.600 -0.377 0.000 1.180 892 S CA -0.548 57.544 58.200 -0.181 0.000 1.075 892 S CB 0.391 63.506 63.200 -0.141 0.000 0.996 892 S HN 0.128 nan 8.310 nan 0.000 0.487 893 W N 1.125 122.323 121.300 -0.170 0.000 2.689 893 W HA 0.504 5.164 4.660 -0.000 0.000 0.340 893 W C -0.177 176.184 176.519 -0.264 0.000 1.060 893 W CA -0.555 56.659 57.345 -0.219 0.000 1.218 893 W CB 1.504 30.860 29.460 -0.173 0.000 1.410 893 W HN 0.320 nan 8.180 nan 0.000 0.528 894 T N 1.648 116.080 114.554 -0.204 0.000 2.809 894 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 894 T C -0.345 174.271 174.700 -0.141 0.000 0.992 894 T CA -0.677 61.248 62.100 -0.291 0.000 0.957 894 T CB 1.021 69.522 68.868 -0.612 0.000 0.942 894 T HN 0.172 nan 8.240 nan 0.000 0.439 895 T N 4.023 118.569 114.554 -0.013 0.000 2.834 895 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 895 T C 1.623 176.373 174.700 0.083 0.000 0.966 895 T CA -0.224 61.911 62.100 0.057 0.000 1.141 895 T CB 0.281 69.169 68.868 0.034 0.000 0.905 895 T HN 0.456 nan 8.240 nan 0.000 0.535 896 I N 1.796 122.453 120.570 0.146 0.000 2.400 896 I HA 0.167 4.336 4.170 -0.000 0.000 0.248 896 I C 1.166 177.310 176.117 0.045 0.000 1.109 896 I CA 0.807 62.170 61.300 0.106 0.000 1.425 896 I CB 0.162 38.221 38.000 0.099 0.000 1.094 896 I HN 0.466 nan 8.210 nan 0.000 0.425 897 K N 0.681 121.100 120.400 0.031 0.000 2.598 897 K HA 0.297 4.617 4.320 -0.000 0.000 0.271 897 K C -1.462 175.009 176.600 -0.216 0.000 0.947 897 K CA -0.509 55.696 56.287 -0.136 0.000 0.854 897 K CB 1.849 34.221 32.500 -0.213 0.000 1.401 897 K HN -0.087 nan 8.250 nan 0.000 0.415 898 E N 1.546 121.543 120.200 -0.338 0.000 2.222 898 E HA 0.420 4.769 4.350 -0.000 0.000 0.267 898 E C -1.360 174.875 176.600 -0.609 0.000 0.963 898 E CA -0.840 55.387 56.400 -0.288 0.000 0.837 898 E CB 1.508 31.127 29.700 -0.136 0.000 1.183 898 E HN 0.340 nan 8.360 nan 0.000 0.403 899 Y N -0.007 120.093 120.300 -0.333 0.000 2.492 899 Y HA 0.271 4.821 4.550 0.000 0.000 0.346 899 Y C -0.656 175.047 175.900 -0.329 0.000 0.997 899 Y CA -1.102 56.735 58.100 -0.439 0.000 1.025 899 Y CB 1.912 39.816 38.460 -0.927 0.000 1.263 899 Y HN 0.345 nan 8.280 nan 0.000 0.454 900 D N 2.560 122.957 120.400 -0.006 0.000 2.462 900 D HA 0.253 4.893 4.640 -0.000 0.000 0.245 900 D C -0.491 175.873 176.300 0.107 0.000 1.122 900 D CA -0.552 53.481 54.000 0.056 0.000 0.864 900 D CB 1.013 41.836 40.800 0.039 0.000 1.098 900 D HN 0.506 nan 8.370 nan 0.000 0.541 901 K N 2.640 123.153 120.400 0.187 0.000 2.593 901 K HA 0.126 4.446 4.320 -0.000 0.000 0.208 901 K C 1.152 177.853 176.600 0.168 0.000 1.051 901 K CA -0.189 56.220 56.287 0.204 0.000 1.111 901 K CB 0.602 33.294 32.500 0.319 0.000 0.849 901 K HN 0.340 nan 8.250 nan 0.000 0.479 902 T N 0.416 115.054 114.554 0.140 0.000 2.721 902 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 902 T C 1.675 176.421 174.700 0.077 0.000 1.038 902 T CA 1.966 64.130 62.100 0.108 0.000 1.145 902 T CB 0.030 68.951 68.868 0.087 0.000 0.858 902 T HN 0.495 nan 8.240 nan 0.000 0.459 903 G N 0.338 109.179 108.800 0.068 0.000 3.337 903 G HA2 0.518 4.478 3.960 -0.000 0.000 0.246 903 G HA3 0.518 4.478 3.960 -0.000 0.000 0.246 903 G C 0.359 175.287 174.900 0.045 0.000 1.131 903 G CA 0.130 45.259 45.100 0.048 0.000 0.773 903 G HN 0.674 nan 8.290 nan 0.000 0.544 904 A N 1.134 123.991 122.820 0.060 0.000 2.445 904 A HA 0.565 4.885 4.320 -0.000 0.000 0.242 904 A C -1.711 175.887 177.584 0.024 0.000 1.075 904 A CA -0.712 51.356 52.037 0.051 0.000 0.777 904 A CB 0.113 19.158 19.000 0.076 0.000 1.013 904 A HN 0.216 nan 8.150 nan 0.000 0.493 905 P HA 0.362 nan 4.420 nan 0.000 0.270 905 P C 0.000 177.284 177.300 -0.026 0.000 1.223 905 P CA 0.058 63.153 63.100 -0.008 0.000 0.785 905 P CB 0.427 32.121 31.700 -0.009 0.000 0.923 906 A N 1.190 123.985 122.820 -0.043 0.000 2.466 906 A HA 0.525 4.844 4.320 -0.000 0.000 0.238 906 A C 0.833 178.367 177.584 -0.082 0.000 1.074 906 A CA 0.960 52.953 52.037 -0.072 0.000 0.774 906 A CB -1.043 17.910 19.000 -0.079 0.000 1.015 906 A HN 0.909 nan 8.150 nan 0.000 0.498 907 G N 0.642 109.371 108.800 -0.117 0.000 2.434 907 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.671 907 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.671 907 G C -0.537 174.290 174.900 -0.123 0.000 1.280 907 G CA -0.398 44.630 45.100 -0.121 0.000 0.975 907 G HN 0.896 nan 8.290 nan 0.000 0.510 908 K N 0.248 120.582 120.400 -0.111 0.000 2.527 908 K HA 0.268 4.588 4.320 -0.000 0.000 0.278 908 K C -0.714 175.844 176.600 -0.069 0.000 0.981 908 K CA 0.792 57.020 56.287 -0.098 0.000 1.009 908 K CB 0.442 32.897 32.500 -0.074 0.000 0.895 908 K HN 0.562 nan 8.250 nan 0.000 0.493 909 D N 2.392 122.754 120.400 -0.063 0.000 2.575 909 D HA 0.145 4.785 4.640 -0.000 0.000 0.250 909 D C -1.311 174.982 176.300 -0.011 0.000 1.279 909 D CA -0.582 53.405 54.000 -0.022 0.000 0.925 909 D CB 1.301 42.099 40.800 -0.003 0.000 1.261 909 D HN 0.057 nan 8.370 nan 0.000 0.567 910 V N 5.263 125.178 119.914 0.001 0.000 2.372 910 V HA 0.245 4.365 4.120 -0.000 0.000 0.261 910 V C 0.403 176.513 176.094 0.027 0.000 1.055 910 V CA -0.554 61.748 62.300 0.005 0.000 0.930 910 V CB 0.664 32.487 31.823 0.000 0.000 1.031 910 V HN 0.477 nan 8.190 nan 0.000 0.479 911 I N 4.861 125.452 120.570 0.035 0.000 2.281 911 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 911 I C 0.371 176.494 176.117 0.010 0.000 1.085 911 I CA 0.191 61.520 61.300 0.048 0.000 1.257 911 I CB 0.500 38.530 38.000 0.051 0.000 1.430 911 I HN 0.710 nan 8.210 nan 0.000 0.489 912 E N 5.897 126.106 120.200 0.015 0.000 2.165 912 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 912 E C -0.965 175.615 176.600 -0.033 0.000 0.889 912 E CA -0.475 55.901 56.400 -0.039 0.000 0.756 912 E CB 1.451 31.134 29.700 -0.029 0.000 1.131 912 E HN 0.364 nan 8.360 nan 0.000 0.411 913 E N 2.236 122.364 120.200 -0.119 0.000 2.248 913 E HA 0.358 4.707 4.350 -0.000 0.000 0.267 913 E C -1.223 175.154 176.600 -0.372 0.000 0.877 913 E CA -0.756 55.571 56.400 -0.122 0.000 0.759 913 E CB 2.184 31.913 29.700 0.048 0.000 1.182 913 E HN 0.304 nan 8.360 nan 0.000 0.418 914 S N 2.148 117.703 115.700 -0.242 0.000 2.437 914 S HA 0.484 4.954 4.470 -0.000 0.000 0.305 914 S C -0.367 174.163 174.600 -0.117 0.000 1.109 914 S CA -0.647 57.384 58.200 -0.282 0.000 1.099 914 S CB 0.206 63.335 63.200 -0.118 0.000 1.004 914 S HN 0.277 nan 8.310 nan 0.000 0.475 915 F N 2.542 122.478 119.950 -0.022 0.000 2.375 915 F HA 0.275 4.802 4.527 -0.000 0.000 0.362 915 F C 1.508 177.294 175.800 -0.023 0.000 1.129 915 F CA -0.870 57.114 58.000 -0.028 0.000 1.154 915 F CB 0.701 39.671 39.000 -0.051 0.000 1.205 915 F HN 0.519 nan 8.300 nan 0.000 0.513 916 E N 1.118 121.408 120.200 0.151 0.000 2.051 916 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 916 E C 0.666 177.306 176.600 0.067 0.000 0.991 916 E CA 0.995 57.441 56.400 0.077 0.000 0.799 916 E CB -0.417 29.316 29.700 0.054 0.000 0.748 916 E HN 0.390 nan 8.360 nan 0.000 0.449 917 T N 4.409 119.003 114.554 0.067 0.000 2.729 917 T HA 0.282 4.632 4.350 -0.000 0.000 0.296 917 T C -2.402 172.333 174.700 0.057 0.000 0.928 917 T CA -1.418 60.708 62.100 0.043 0.000 1.045 917 T CB 1.177 70.056 68.868 0.018 0.000 0.902 917 T HN -0.107 nan 8.240 nan 0.000 0.500 918 P HA 0.165 nan 4.420 nan 0.000 0.265 918 P C -0.470 176.816 177.300 -0.024 0.000 1.187 918 P CA -0.100 63.037 63.100 0.062 0.000 0.766 918 P CB 0.427 32.150 31.700 0.038 0.000 0.820 919 I N 1.749 122.274 120.570 -0.075 0.000 2.339 919 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 919 I C 0.123 176.095 176.117 -0.241 0.000 0.994 919 I CA -0.365 60.743 61.300 -0.320 0.000 1.191 919 I CB 1.187 38.727 38.000 -0.766 0.000 1.343 919 I HN 0.205 nan 8.210 nan 0.000 0.458 920 S N 5.790 121.378 115.700 -0.187 0.000 2.474 920 S HA 0.684 5.154 4.470 -0.000 0.000 0.276 920 S C -0.071 174.481 174.600 -0.080 0.000 1.227 920 S CA -0.565 57.580 58.200 -0.092 0.000 1.050 920 S CB 1.013 64.194 63.200 -0.032 0.000 0.939 920 S HN 0.715 nan 8.310 nan 0.000 0.490 921 A N 2.789 125.581 122.820 -0.045 0.000 2.547 921 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 921 A C 0.253 177.826 177.584 -0.019 0.000 1.056 921 A CA -0.764 51.293 52.037 0.034 0.000 0.688 921 A CB 1.356 20.379 19.000 0.037 0.000 1.282 921 A HN 0.719 nan 8.150 nan 0.000 0.400 922 K N 0.019 120.373 120.400 -0.077 0.000 2.348 922 K HA 0.272 4.592 4.320 -0.000 0.000 0.194 922 K C -1.000 175.241 176.600 -0.598 0.000 1.052 922 K CA 0.723 56.805 56.287 -0.342 0.000 1.004 922 K CB 0.208 32.431 32.500 -0.463 0.000 0.873 922 K HN 0.689 nan 8.250 nan 0.000 0.523 923 Y N -0.032 120.285 120.300 0.029 0.000 2.477 923 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 923 Y C -0.796 175.281 175.900 0.295 0.000 0.981 923 Y CA -1.115 57.061 58.100 0.126 0.000 1.033 923 Y CB 1.918 40.404 38.460 0.044 0.000 1.245 923 Y HN -0.152 nan 8.280 nan 0.000 0.455 924 I N 4.073 124.974 120.570 0.551 0.000 2.692 924 I HA 0.685 4.855 4.170 -0.000 0.000 0.293 924 I C -1.421 175.064 176.117 0.612 0.000 1.200 924 I CA -0.582 61.094 61.300 0.628 0.000 1.036 924 I CB 1.603 39.929 38.000 0.544 0.000 1.258 924 I HN 0.897 nan 8.210 nan 0.000 0.421 925 R N 6.296 127.149 120.500 0.589 0.000 2.716 925 R HA 0.609 4.949 4.340 -0.000 0.000 0.271 925 R C -2.259 174.337 176.300 0.493 0.000 1.028 925 R CA -1.079 55.280 56.100 0.432 0.000 0.883 925 R CB 1.332 31.720 30.300 0.147 0.000 1.250 925 R HN 0.520 nan 8.270 nan 0.000 0.465 926 L N 1.179 122.709 121.223 0.511 0.000 2.295 926 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 926 L C -0.571 176.517 176.870 0.364 0.000 1.035 926 L CA -0.722 54.462 54.840 0.573 0.000 0.806 926 L CB 2.209 44.741 42.059 0.789 0.000 1.214 926 L HN 0.708 nan 8.230 nan 0.000 0.426 927 T N 1.575 116.215 114.554 0.143 0.000 2.841 927 T HA 0.203 4.553 4.350 -0.000 0.000 0.285 927 T C -0.226 174.213 174.700 -0.435 0.000 0.991 927 T CA -0.633 61.374 62.100 -0.154 0.000 0.966 927 T CB 1.349 70.139 68.868 -0.129 0.000 0.962 927 T HN 0.435 nan 8.240 nan 0.000 0.438 928 N N 2.440 120.537 118.700 -1.006 0.000 2.412 928 N HA 0.103 4.843 4.740 -0.000 0.000 0.254 928 N C 0.614 175.909 175.510 -0.359 0.000 1.232 928 N CA 0.320 52.733 53.050 -1.061 0.000 0.880 928 N CB 0.461 38.213 38.487 -1.226 0.000 1.076 928 N HN 0.618 nan 8.380 nan 0.000 0.458 929 M N 0.779 120.279 119.600 -0.168 0.000 2.313 929 M HA 0.188 4.668 4.480 -0.000 0.000 0.273 929 M C -0.161 176.127 176.300 -0.019 0.000 1.049 929 M CA 0.121 55.387 55.300 -0.056 0.000 1.004 929 M CB 0.407 33.008 32.600 0.002 0.000 1.461 929 M HN 0.550 nan 8.290 nan 0.000 0.514 930 E N 0.934 121.129 120.200 -0.009 0.000 2.291 930 E HA 0.227 4.577 4.350 -0.000 0.000 0.276 930 E C -1.218 175.420 176.600 0.063 0.000 0.896 930 E CA -0.589 55.834 56.400 0.039 0.000 0.774 930 E CB 1.392 31.136 29.700 0.073 0.000 1.227 930 E HN 0.061 nan 8.360 nan 0.000 0.413 931 N N 3.433 122.170 118.700 0.062 0.000 2.412 931 N HA 0.129 4.869 4.740 -0.000 0.000 0.258 931 N C -0.548 175.027 175.510 0.108 0.000 1.236 931 N CA 0.634 53.736 53.050 0.086 0.000 0.882 931 N CB 0.458 38.985 38.487 0.067 0.000 1.066 931 N HN 0.519 nan 8.380 nan 0.000 0.465 932 I N 1.497 122.152 120.570 0.142 0.000 2.607 932 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 932 I C -0.619 175.576 176.117 0.129 0.000 1.129 932 I CA -0.748 60.639 61.300 0.145 0.000 1.042 932 I CB 1.341 39.464 38.000 0.205 0.000 1.242 932 I HN 0.225 nan 8.210 nan 0.000 0.421 933 N N 7.283 126.037 118.700 0.089 0.000 3.117 933 N HA 0.118 4.858 4.740 -0.000 0.000 0.323 933 N C -1.115 174.427 175.510 0.053 0.000 1.245 933 N CA 0.502 53.591 53.050 0.066 0.000 1.191 933 N CB -0.240 38.266 38.487 0.032 0.000 1.451 933 N HN 0.446 nan 8.380 nan 0.000 0.555 934 K N -0.331 120.126 120.400 0.095 0.000 2.502 934 K HA 0.280 4.600 4.320 -0.000 0.000 0.257 934 K C -0.461 176.260 176.600 0.201 0.000 0.938 934 K CA -0.787 55.547 56.287 0.079 0.000 0.819 934 K CB 1.581 34.100 32.500 0.033 0.000 1.333 934 K HN -0.040 nan 8.250 nan 0.000 0.434 935 W N 1.852 123.117 121.300 -0.057 0.000 1.777 935 W HA 0.382 5.042 4.660 -0.000 0.000 0.376 935 W C 0.072 176.501 176.519 -0.149 0.000 1.628 935 W CA -0.456 56.839 57.345 -0.085 0.000 1.760 935 W CB -0.094 29.358 29.460 -0.014 0.000 1.367 935 W HN 0.297 nan 8.180 nan 0.000 0.722 936 L N 0.951 122.214 121.223 0.067 0.000 2.470 936 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 936 L C -0.046 176.655 176.870 -0.283 0.000 0.964 936 L CA -0.790 53.848 54.840 -0.337 0.000 0.839 936 L CB 1.890 43.546 42.059 -0.672 0.000 1.276 936 L HN 0.330 nan 8.230 nan 0.000 0.403 937 T N -1.193 112.986 114.554 -0.624 0.000 2.895 937 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 937 T C -0.657 173.514 174.700 -0.882 0.000 1.014 937 T CA -0.569 61.186 62.100 -0.575 0.000 1.037 937 T CB 1.532 70.036 68.868 -0.607 0.000 1.006 937 T HN 0.210 nan 8.240 nan 0.000 0.468 938 F N -0.254 119.640 119.950 -0.094 0.000 2.626 938 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 938 F C 0.938 176.724 175.800 -0.022 0.000 1.088 938 F CA -1.028 56.960 58.000 -0.020 0.000 0.949 938 F CB 2.667 41.807 39.000 0.234 0.000 1.322 938 F HN 0.650 nan 8.300 nan 0.000 0.461 939 S N -0.452 115.338 115.700 0.150 0.000 2.663 939 S HA 0.211 4.681 4.470 -0.000 0.000 0.247 939 S C -0.772 173.870 174.600 0.071 0.000 1.074 939 S CA -0.064 58.175 58.200 0.064 0.000 0.955 939 S CB 1.010 64.201 63.200 -0.015 0.000 0.901 939 S HN 0.600 nan 8.310 nan 0.000 0.505 940 E N -0.273 119.926 120.200 -0.002 0.000 2.478 940 E HA 0.486 4.836 4.350 -0.000 0.000 0.293 940 E C -2.287 174.191 176.600 -0.204 0.000 1.011 940 E CA -0.301 56.108 56.400 0.016 0.000 0.834 940 E CB 0.804 30.513 29.700 0.016 0.000 1.226 940 E HN 0.078 nan 8.360 nan 0.000 0.419 941 F N 2.164 122.151 119.950 0.063 0.000 2.507 941 F HA 0.862 5.389 4.527 -0.000 0.000 0.328 941 F C 0.065 175.978 175.800 0.189 0.000 1.136 941 F CA -0.514 57.521 58.000 0.058 0.000 0.930 941 F CB 2.232 41.072 39.000 -0.268 0.000 1.166 941 F HN 0.491 nan 8.300 nan 0.000 0.436 942 A N 4.101 127.205 122.820 0.473 0.000 2.498 942 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 942 A C -0.960 176.826 177.584 0.337 0.000 1.075 942 A CA -0.735 51.494 52.037 0.320 0.000 0.714 942 A CB 1.435 20.541 19.000 0.175 0.000 1.299 942 A HN 0.784 nan 8.150 nan 0.000 0.407 943 I N -1.240 119.464 120.570 0.225 0.000 2.863 943 I HA 0.883 5.053 4.170 -0.000 0.000 0.311 943 I C -0.972 175.176 176.117 0.052 0.000 1.026 943 I CA -1.182 60.202 61.300 0.139 0.000 1.077 943 I CB 1.998 40.096 38.000 0.165 0.000 1.262 943 I HN 0.236 nan 8.210 nan 0.000 0.461 944 V N 2.605 122.514 119.914 -0.008 0.000 2.448 944 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 944 V C -0.264 175.822 176.094 -0.014 0.000 1.025 944 V CA -0.229 62.052 62.300 -0.032 0.000 0.859 944 V CB 1.298 33.063 31.823 -0.096 0.000 0.988 944 V HN 0.807 nan 8.190 nan 0.000 0.431 945 S N 2.380 118.082 115.700 0.003 0.000 2.750 945 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 945 S C 0.195 174.799 174.600 0.006 0.000 1.165 945 S CA -0.628 57.579 58.200 0.012 0.000 1.047 945 S CB 1.341 64.557 63.200 0.025 0.000 1.056 945 S HN 0.783 nan 8.310 nan 0.000 0.481 946 D N 2.526 122.927 120.400 0.003 0.000 2.144 946 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 946 D C 1.766 178.069 176.300 0.005 0.000 0.978 946 D CA 0.921 54.922 54.000 0.002 0.000 0.833 946 D CB 0.025 40.825 40.800 0.001 0.000 0.961 946 D HN 0.794 nan 8.370 nan 0.000 0.470 947 E N 0.513 120.717 120.200 0.007 0.000 2.065 947 E HA -0.197 4.152 4.350 -0.000 0.000 0.201 947 E C 1.982 178.586 176.600 0.007 0.000 1.016 947 E CA 0.877 57.281 56.400 0.007 0.000 0.818 947 E CB -0.186 29.519 29.700 0.007 0.000 0.749 947 E HN 0.276 nan 8.360 nan 0.000 0.453 948 L N 0.256 121.485 121.223 0.010 0.000 2.465 948 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 948 L C 0.548 177.424 176.870 0.010 0.000 1.145 948 L CA 0.231 55.078 54.840 0.011 0.000 0.834 948 L CB -0.257 41.812 42.059 0.016 0.000 0.944 948 L HN 0.185 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 -0.000 0.000 0.291 949 E CA 0.000 56.404 56.400 0.007 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