==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 26-NOV-02 1NA0 . COMPND 2 MOLECULE: DESIGNED PROTEIN CTPR3; . SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; . AUTHOR E.MAIN,Y.XIONG,M.COCCO,L.D'ANDREA,L.REGAN . 238 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13208.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 202 84.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 12 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 163 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 0 0 0 5 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 7 A N > 0 0 166 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0-107.7 46.5 -9.6 3.4 2 8 A S H > + 0 0 72 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.865 360.0 60.4 -62.0 -29.7 46.1 -11.2 6.9 3 9 A A H > S+ 0 0 14 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.954 106.0 44.7 -62.6 -46.4 43.8 -8.2 7.5 4 10 A E H > S+ 0 0 124 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.894 111.2 54.4 -59.8 -41.9 41.5 -9.2 4.7 5 11 A A H X S+ 0 0 50 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.923 110.8 44.9 -58.5 -45.5 41.6 -12.9 5.9 6 12 A W H X S+ 0 0 78 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.894 113.1 50.2 -64.3 -44.4 40.5 -11.8 9.3 7 13 A Y H X S+ 0 0 35 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.909 109.8 51.4 -59.4 -43.9 37.8 -9.6 7.9 8 14 A N H X S+ 0 0 90 -4,-2.9 4,-1.9 2,-0.2 -2,-0.2 0.904 111.0 47.9 -60.9 -41.0 36.6 -12.4 5.7 9 15 A L H X S+ 0 0 79 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.916 109.2 53.3 -69.4 -40.7 36.4 -14.7 8.7 10 16 A G H X S+ 0 0 0 -4,-2.7 4,-3.1 1,-0.2 -2,-0.2 0.941 109.3 49.9 -54.4 -49.3 34.5 -12.0 10.8 11 17 A N H X S+ 0 0 35 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.890 109.2 50.6 -57.5 -45.3 32.0 -11.8 8.0 12 18 A A H X S+ 0 0 41 -4,-1.9 4,-0.9 2,-0.2 -1,-0.2 0.909 115.5 42.1 -61.6 -44.5 31.4 -15.6 7.8 13 19 A Y H ><>S+ 0 0 76 -4,-2.3 5,-2.5 2,-0.2 3,-0.5 0.913 112.4 55.0 -72.0 -35.9 30.9 -15.8 11.5 14 20 A Y H ><5S+ 0 0 53 -4,-3.1 3,-1.8 1,-0.3 -2,-0.2 0.931 105.6 52.0 -58.6 -49.5 28.7 -12.6 11.5 15 21 A K H 3<5S+ 0 0 180 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.764 108.9 50.7 -61.9 -29.3 26.4 -14.0 8.9 16 22 A Q T <<5S- 0 0 137 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.366 119.3-110.9 -87.9 1.3 25.9 -17.2 11.0 17 23 A G T < 5S+ 0 0 36 -3,-1.8 2,-1.3 -4,-0.3 -3,-0.2 0.710 74.3 137.5 75.9 17.0 25.1 -15.1 14.1 18 24 A D >< + 0 0 59 -5,-2.5 4,-2.8 1,-0.2 5,-0.2 -0.650 20.5 165.0 -88.4 76.8 28.2 -16.0 16.0 19 25 A Y H > + 0 0 50 -2,-1.3 4,-2.7 1,-0.2 5,-0.2 0.854 65.7 58.1 -66.4 -40.7 28.8 -12.4 17.1 20 26 A D H > S+ 0 0 116 -3,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.937 114.6 39.2 -56.6 -43.5 31.4 -13.1 19.9 21 27 A E H > S+ 0 0 74 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.958 113.8 53.5 -70.5 -48.7 33.6 -14.8 17.3 22 28 A A H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.904 108.3 51.8 -53.5 -41.8 32.9 -12.2 14.6 23 29 A I H X S+ 0 0 12 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.923 109.3 49.3 -62.5 -47.4 33.8 -9.4 17.0 24 30 A E H X S+ 0 0 98 -4,-1.7 4,-1.8 -5,-0.2 -1,-0.2 0.897 114.6 45.3 -53.2 -47.3 37.2 -11.1 17.8 25 31 A Y H X S+ 0 0 38 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.894 111.2 50.5 -74.1 -40.1 37.9 -11.5 14.1 26 32 A Y H X S+ 0 0 0 -4,-3.0 4,-2.7 -5,-0.2 -1,-0.2 0.888 109.0 52.9 -61.4 -40.3 36.9 -8.0 13.1 27 33 A Q H X S+ 0 0 60 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.898 108.7 50.4 -62.4 -40.4 39.1 -6.6 15.9 28 34 A K H X S+ 0 0 77 -4,-1.8 4,-0.9 2,-0.2 -1,-0.2 0.914 110.8 49.3 -59.2 -44.0 42.1 -8.7 14.5 29 35 A A H >X S+ 0 0 2 -4,-2.0 4,-2.6 1,-0.2 3,-0.8 0.929 111.7 48.2 -61.9 -47.5 41.4 -7.2 11.0 30 36 A L H 3< S+ 0 0 12 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.719 102.7 60.6 -72.2 -26.7 41.3 -3.7 12.2 31 37 A E H 3< S+ 0 0 135 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.816 116.3 36.4 -57.2 -34.7 44.5 -4.1 14.3 32 38 A L H << S+ 0 0 102 -4,-0.9 -2,-0.2 -3,-0.8 -3,-0.1 0.811 136.5 16.6 -93.0 -33.4 46.1 -4.8 10.9 33 39 A D >< + 0 0 60 -4,-2.6 3,-1.3 -5,-0.1 -1,-0.2 -0.783 60.4 176.0-143.2 88.4 44.1 -2.4 8.7 34 40 A P T 3 S+ 0 0 25 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.462 74.7 72.4 -76.5 0.8 42.3 0.3 10.6 35 41 A N T 3 + 0 0 59 150,-0.1 2,-1.2 1,-0.0 3,-0.1 0.391 63.3 111.5 -92.7 4.7 41.1 1.9 7.4 36 42 A N <> - 0 0 34 -3,-1.3 4,-1.8 1,-0.2 3,-0.5 -0.628 45.7-173.9 -80.9 96.6 38.6 -0.8 6.5 37 43 A A H > S+ 0 0 18 -2,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.854 81.8 55.9 -59.3 -35.2 35.3 1.1 6.9 38 44 A E H > S+ 0 0 74 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.834 104.3 53.7 -71.7 -30.5 33.2 -2.1 6.4 39 45 A A H > S+ 0 0 0 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.922 110.4 46.3 -66.6 -44.0 35.1 -3.8 9.2 40 46 A W H X S+ 0 0 31 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.907 114.2 49.0 -60.8 -43.3 34.2 -1.0 11.6 41 47 A Y H X S+ 0 0 24 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.932 113.5 44.5 -63.3 -47.7 30.6 -1.0 10.4 42 48 A N H X S+ 0 0 21 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.807 110.1 55.2 -72.6 -31.6 30.2 -4.8 10.8 43 49 A L H X S+ 0 0 2 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.902 109.2 49.3 -61.7 -47.2 31.9 -4.7 14.2 44 50 A G H X S+ 0 0 0 -4,-2.0 4,-2.8 -5,-0.2 -2,-0.2 0.939 110.5 49.6 -52.3 -47.0 29.3 -2.1 15.2 45 51 A N H X S+ 0 0 12 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.869 108.9 52.4 -61.3 -42.2 26.5 -4.3 13.8 46 52 A A H X S+ 0 0 0 -4,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.942 112.2 45.0 -66.6 -44.1 27.8 -7.3 15.8 47 53 A Y H ><>S+ 0 0 29 -4,-2.5 5,-2.5 2,-0.2 3,-0.6 0.909 110.9 54.5 -62.2 -41.3 27.8 -5.4 19.0 48 54 A Y H ><5S+ 0 0 44 -4,-2.8 3,-2.2 1,-0.2 -2,-0.2 0.936 106.2 51.2 -56.9 -47.4 24.4 -4.0 18.2 49 55 A K H 3<5S+ 0 0 122 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.707 106.4 56.4 -64.9 -19.9 23.0 -7.5 17.8 50 56 A Q T <<5S- 0 0 64 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.448 119.5-112.5 -84.0 -0.3 24.5 -8.3 21.2 51 57 A G T < 5S+ 0 0 33 -3,-2.2 2,-1.1 -4,-0.2 -3,-0.2 0.669 77.6 133.5 73.9 15.1 22.5 -5.5 22.7 52 58 A D >< + 0 0 66 -5,-2.5 4,-2.1 1,-0.2 -1,-0.2 -0.673 22.7 165.4-100.2 78.1 25.8 -3.6 23.4 53 59 A Y H > + 0 0 61 -2,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.795 67.5 57.5 -70.9 -34.2 24.7 -0.2 22.1 54 60 A D H > S+ 0 0 104 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.921 112.1 43.9 -65.0 -40.1 27.5 2.0 23.5 55 61 A E H > S+ 0 0 60 1,-0.2 4,-2.1 2,-0.2 5,-0.3 0.914 111.1 55.0 -65.8 -43.9 30.1 -0.2 21.7 56 62 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.922 107.2 50.1 -52.4 -50.4 27.9 -0.1 18.6 57 63 A I H X S+ 0 0 12 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.919 108.5 52.4 -54.3 -44.8 27.9 3.7 18.6 58 64 A E H X S+ 0 0 73 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.917 115.1 40.2 -59.8 -45.7 31.7 3.9 19.0 59 65 A Y H X S+ 0 0 29 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.860 113.1 53.9 -80.9 -33.8 32.3 1.6 16.0 60 66 A Y H X S+ 0 0 1 -4,-2.9 4,-2.2 -5,-0.3 -1,-0.2 0.922 107.1 52.7 -61.0 -43.2 29.6 3.1 13.9 61 67 A Q H X S+ 0 0 73 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.921 109.0 49.4 -56.7 -41.0 31.0 6.5 14.4 62 68 A K H X S+ 0 0 73 -4,-1.5 4,-1.5 1,-0.2 -1,-0.2 0.911 110.4 50.5 -66.3 -44.2 34.5 5.3 13.2 63 69 A A H X S+ 0 0 2 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.905 110.2 50.3 -59.1 -38.9 32.9 3.7 10.1 64 70 A L H < S+ 0 0 10 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.812 103.1 58.6 -76.4 -26.4 31.1 6.9 9.3 65 71 A E H < S+ 0 0 87 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.899 115.5 37.3 -64.7 -37.2 34.3 9.0 9.6 66 72 A L H < S+ 0 0 50 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.830 136.3 19.3 -82.8 -32.8 35.8 6.8 6.9 67 73 A D >< + 0 0 47 -4,-2.4 3,-1.6 -5,-0.2 -1,-0.2 -0.664 60.9 171.3-140.1 78.1 32.7 6.4 4.8 68 74 A P T 3 S+ 0 0 66 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.450 74.6 72.7 -74.1 4.7 30.1 9.1 5.6 69 75 A N T 3 + 0 0 118 1,-0.0 2,-1.5 -5,-0.0 3,-0.1 0.375 64.0 113.0 -91.7 3.1 28.0 7.9 2.5 70 76 A N <> - 0 0 23 -3,-1.6 4,-1.8 1,-0.2 3,-0.3 -0.579 43.6-177.9 -84.1 93.3 26.9 4.8 4.3 71 77 A A H > S+ 0 0 18 -2,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.865 80.5 53.5 -58.1 -43.5 23.2 5.4 4.7 72 78 A E H > S+ 0 0 82 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.847 105.5 54.4 -62.7 -38.7 22.6 2.2 6.6 73 79 A A H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.895 107.1 50.0 -60.3 -42.8 25.3 3.1 9.1 74 80 A W H X S+ 0 0 31 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.942 112.5 48.5 -60.3 -40.8 23.6 6.5 9.8 75 81 A Y H X S+ 0 0 13 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.923 112.2 47.1 -65.4 -48.3 20.3 4.7 10.3 76 82 A N H X S+ 0 0 23 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.863 109.7 53.8 -66.1 -34.4 21.9 2.0 12.6 77 83 A L H X S+ 0 0 2 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.952 108.1 51.2 -60.5 -45.8 23.7 4.8 14.6 78 84 A G H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.927 109.9 49.9 -55.4 -41.4 20.3 6.4 15.1 79 85 A N H X S+ 0 0 13 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.907 107.8 53.4 -65.3 -44.8 18.9 3.1 16.3 80 86 A A H X S+ 0 0 0 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.919 111.6 43.9 -58.7 -43.4 21.7 2.7 18.7 81 87 A Y H <>S+ 0 0 29 -4,-2.6 5,-2.5 2,-0.2 3,-0.5 0.897 110.3 56.5 -67.2 -39.0 21.0 6.2 20.2 82 88 A Y H ><5S+ 0 0 54 -4,-2.8 3,-1.9 -5,-0.3 -2,-0.2 0.941 103.5 54.5 -56.4 -42.4 17.3 5.5 20.2 83 89 A K H 3<5S+ 0 0 111 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.801 107.5 50.5 -62.1 -30.3 18.0 2.3 22.3 84 90 A Q T 3<5S- 0 0 80 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.468 120.4-108.0 -84.5 -0.9 19.8 4.5 24.9 85 91 A G T < 5S+ 0 0 34 -3,-1.9 2,-1.4 -4,-0.4 -3,-0.2 0.599 77.8 135.3 80.0 15.4 16.9 7.0 25.1 86 92 A D >< + 0 0 58 -5,-2.5 4,-2.2 1,-0.2 -1,-0.2 -0.638 19.5 163.0 -95.6 74.3 18.9 9.7 23.2 87 93 A Y H > + 0 0 58 -2,-1.4 4,-2.8 2,-0.2 -1,-0.2 0.823 67.2 58.1 -71.3 -30.1 16.1 10.7 21.0 88 94 A D H > S+ 0 0 108 2,-0.2 4,-2.1 -3,-0.2 -1,-0.2 0.942 112.0 42.3 -61.1 -47.6 17.6 14.0 19.9 89 95 A E H > S+ 0 0 73 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.922 113.0 53.0 -62.2 -47.6 20.7 12.2 18.5 90 96 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.947 109.0 50.5 -53.3 -51.0 18.5 9.4 17.0 91 97 A I H X S+ 0 0 14 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.925 110.3 49.2 -55.0 -46.6 16.5 12.1 15.2 92 98 A E H X S+ 0 0 114 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.919 114.2 44.1 -60.3 -44.1 19.6 13.8 13.8 93 99 A Y H X S+ 0 0 39 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.854 111.8 52.8 -76.8 -31.7 21.1 10.5 12.5 94 100 A Y H X S+ 0 0 1 -4,-2.8 4,-2.1 -5,-0.2 -1,-0.2 0.899 108.1 51.8 -65.7 -40.3 17.8 9.4 11.1 95 101 A Q H X S+ 0 0 85 -4,-2.3 4,-1.5 -5,-0.2 -2,-0.2 0.912 110.2 49.0 -61.9 -41.6 17.5 12.7 9.2 96 102 A K H X S+ 0 0 69 -4,-2.0 4,-1.4 1,-0.2 3,-0.2 0.924 109.2 52.4 -63.9 -43.5 21.0 12.1 7.8 97 103 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 3,-0.2 0.912 109.5 49.4 -55.3 -42.5 20.1 8.5 6.8 98 104 A L H < S+ 0 0 27 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.750 102.1 61.4 -76.8 -25.2 17.0 9.7 4.9 99 105 A E H < S+ 0 0 142 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.923 116.0 33.0 -61.7 -44.8 19.0 12.4 3.1 100 106 A L H < S+ 0 0 73 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.2 0.836 137.5 23.3 -80.5 -35.0 21.1 9.6 1.5 101 107 A D >< + 0 0 45 -4,-2.7 3,-1.6 -5,-0.2 -1,-0.3 -0.774 63.8 176.6-132.6 82.9 18.3 7.0 1.3 102 108 A P T 3 S+ 0 0 81 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.631 77.5 65.6 -62.7 -13.2 14.9 8.7 1.3 103 109 A N T 3 + 0 0 145 -3,-0.1 2,-1.5 4,-0.0 3,-0.1 0.280 63.2 118.5 -95.3 11.2 13.3 5.3 0.9 104 110 A N <> - 0 0 15 -3,-1.6 4,-1.8 1,-0.2 3,-0.3 -0.630 40.9-176.1 -80.8 94.0 14.3 3.8 4.2 105 111 A A H > S+ 0 0 73 -2,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.859 80.1 53.4 -59.9 -43.0 10.8 3.3 5.6 106 112 A E H > S+ 0 0 110 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.830 105.6 54.0 -64.8 -34.7 12.0 2.1 9.0 107 113 A A H > S+ 0 0 0 -3,-0.3 4,-2.4 2,-0.2 5,-0.2 0.939 109.8 48.2 -62.3 -41.3 14.1 5.3 9.4 108 114 A K H X S+ 0 0 133 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.890 113.2 47.8 -64.3 -43.5 11.0 7.3 8.8 109 115 A Q H X S+ 0 0 132 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.918 113.6 44.4 -63.9 -47.8 9.1 5.3 11.3 110 116 A N H X S+ 0 0 36 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.851 112.2 54.6 -67.5 -34.3 11.7 5.4 14.0 111 117 A L H X S+ 0 0 22 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.934 110.5 46.5 -61.0 -47.0 12.2 9.2 13.4 112 118 A G H X S+ 0 0 36 -4,-2.0 4,-1.5 -5,-0.2 -2,-0.2 0.906 114.3 46.6 -61.6 -46.2 8.5 9.7 13.8 113 119 A N H X S+ 0 0 47 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98.8 43.9 -60.0 -47.0 38.3 21.6 7.9 124 10 B E H <> S+ 0 0 140 -3,-0.9 4,-2.8 1,-0.2 -1,-0.2 0.876 111.2 54.7 -65.4 -40.3 40.6 22.4 5.0 125 11 B A H X S+ 0 0 58 -4,-0.9 4,-1.8 2,-0.2 -1,-0.2 0.888 109.9 46.7 -60.6 -37.4 40.6 26.1 5.9 126 12 B W H X S+ 0 0 73 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.920 111.7 51.4 -69.1 -44.5 41.6 25.3 9.5 127 13 B Y H X S+ 0 0 34 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.936 110.0 49.1 -56.6 -48.4 44.4 23.0 8.2 128 14 B N H X S+ 0 0 86 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.874 111.2 50.5 -59.2 -41.1 45.7 25.7 5.9 129 15 B L H X S+ 0 0 71 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.925 108.9 51.4 -62.9 -45.4 45.7 28.2 8.8 130 16 B G H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.906 108.8 50.8 -53.1 -46.9 47.6 25.7 10.9 131 17 B N H X S+ 0 0 36 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.882 107.4 53.4 -61.5 -43.6 50.2 25.3 8.2 132 18 B A H X S+ 0 0 34 -4,-1.9 4,-0.8 2,-0.2 -1,-0.2 0.930 114.8 41.1 -56.0 -47.0 50.7 29.1 7.9 133 19 B Y H ><>S+ 0 0 69 -4,-2.1 5,-2.5 2,-0.2 3,-0.6 0.894 112.3 54.8 -71.3 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15.9 9.2 154 40 B P T 3 S+ 0 0 27 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.509 75.8 72.8 -65.3 -2.1 39.7 13.2 11.2 155 41 B N T 3 + 0 0 59 -90,-0.1 2,-1.3 4,-0.0 3,-0.1 0.350 62.3 110.1 -90.3 3.4 41.0 11.6 8.0 156 42 B N <> - 0 0 38 -3,-1.4 4,-1.7 1,-0.2 3,-0.3 -0.706 44.4-177.2 -85.7 95.3 43.5 14.3 7.1 157 43 B A H > S+ 0 0 16 -2,-1.3 4,-2.1 1,-0.2 -1,-0.2 0.834 80.2 57.6 -62.3 -33.4 46.7 12.3 7.8 158 44 B E H > S+ 0 0 87 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.819 104.1 52.6 -69.0 -31.1 48.8 15.5 7.0 159 45 B A H > S+ 0 0 0 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.923 110.3 47.2 -68.4 -46.8 47.1 17.4 9.8 160 46 B W H X S+ 0 0 39 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.902 113.5 49.7 -56.5 -41.7 47.8 14.6 12.3 161 47 B Y H X S+ 0 0 19 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.937 113.6 43.0 -67.2 -46.8 51.4 14.6 11.1 162 48 B N H X S+ 0 0 22 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.819 109.8 57.6 -72.0 -27.0 51.9 18.4 11.3 163 49 B L H X S+ 0 0 2 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.936 109.6 45.8 -61.1 -49.0 50.2 18.4 14.7 164 50 B G H X S+ 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2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.923 110.7 42.7 -56.5 -47.1 54.9 12.0 24.0 175 61 B E H > S+ 0 0 70 -3,-0.2 4,-2.3 2,-0.2 5,-0.3 0.884 110.7 55.5 -66.0 -41.1 52.3 14.0 22.1 176 62 B A H X S+ 0 0 0 -4,-2.2 4,-3.2 1,-0.2 5,-0.3 0.937 107.4 51.1 -56.5 -46.1 54.3 13.9 18.9 177 63 B I H X S+ 0 0 16 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.928 109.5 49.8 -55.6 -48.0 54.4 10.0 19.2 178 64 B E H X S+ 0 0 121 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.903 116.7 40.1 -61.4 -45.8 50.6 9.8 19.6 179 65 B Y H X S+ 0 0 39 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.865 113.2 52.1 -79.1 -36.8 49.9 12.0 16.7 180 66 B Y H X S+ 0 0 1 -4,-3.2 4,-2.4 -5,-0.3 -1,-0.2 0.907 109.7 52.8 -61.1 -40.6 52.6 10.6 14.4 181 67 B Q H X S+ 0 0 73 -4,-2.7 4,-1.3 -5,-0.3 -2,-0.2 0.910 110.0 47.7 -62.1 -35.8 51.1 7.1 15.2 182 68 B K H X S+ 0 0 68 -4,-1.6 4,-1.7 1,-0.2 3,-0.3 0.928 110.9 50.9 -70.7 -41.4 47.7 8.3 14.2 183 69 B A H X S+ 0 0 3 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.875 110.3 49.7 -60.8 -42.9 49.0 9.9 11.0 184 70 B L H < S+ 0 0 10 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.731 103.0 58.8 -74.5 -23.7 50.8 6.6 10.1 185 71 B E H < S+ 0 0 97 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.939 114.1 39.9 -64.5 -43.0 47.6 4.5 10.7 186 72 B L H < S+ 0 0 34 -4,-1.7 -2,-0.2 1,-0.3 -3,-0.1 0.875 135.6 18.1 -73.2 -40.3 45.9 6.7 8.0 187 73 B D >< + 0 0 45 -4,-2.6 3,-1.4 -5,-0.2 -1,-0.3 -0.734 61.4 174.2-135.8 86.7 49.0 6.8 5.7 188 74 B P T 3 S+ 0 0 57 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.441 75.5 72.2 -69.4 0.1 51.6 4.1 6.4 189 75 B N T 3 + 0 0 126 -3,-0.0 2,-1.2 1,-0.0 -5,-0.1 0.402 63.3 108.5 -95.1 -0.9 53.5 5.3 3.3 190 76 B N <> - 0 0 23 -3,-1.4 4,-1.8 1,-0.2 3,-0.3 -0.655 45.3-175.4 -87.2 94.6 54.8 8.6 4.8 191 77 B A H > S+ 0 0 18 -2,-1.2 4,-2.2 1,-0.2 -1,-0.2 0.834 80.9 55.8 -58.0 -40.2 58.5 7.9 5.2 192 78 B E H > S+ 0 0 124 1,-0.2 4,-3.4 2,-0.2 -1,-0.2 0.883 105.4 52.6 -66.0 -34.7 59.2 11.3 6.9 193 79 B A H > S+ 0 0 0 -3,-0.3 4,-2.8 2,-0.2 -2,-0.2 0.918 109.1 48.9 -66.2 -42.4 56.6 10.5 9.5 194 80 B W H X S+ 0 0 39 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.934 113.3 48.4 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62.6 9.8 24.9 205 91 B G T < 5S+ 0 0 34 -3,-2.2 2,-1.7 -4,-0.3 -3,-0.2 0.564 75.2 135.7 83.4 6.9 65.5 7.4 25.1 206 92 B D >< + 0 0 52 -5,-2.4 4,-2.2 1,-0.2 -1,-0.2 -0.637 22.1 166.5 -84.9 76.5 63.5 4.5 23.7 207 93 B Y H > + 0 0 51 -2,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.833 67.2 58.9 -69.6 -31.2 66.3 3.4 21.4 208 94 B D H > S+ 0 0 101 -3,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.946 111.2 41.7 -58.5 -50.4 64.8 0.0 20.6 209 95 B E H > S+ 0 0 55 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.911 112.0 55.0 -62.9 -44.1 61.6 1.6 19.2 210 96 B A H X S+ 0 0 0 -4,-2.2 4,-3.1 1,-0.2 5,-0.2 0.916 107.3 51.1 -55.9 -43.8 63.6 4.4 17.5 211 97 B I H X S+ 0 0 18 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.914 108.6 50.9 -60.6 -45.4 65.6 1.7 15.7 212 98 B E H X S+ 0 0 115 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.921 114.9 42.9 -56.4 -47.1 62.4 -0.1 14.6 213 99 B Y H X S+ 0 0 35 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.892 111.6 52.6 -76.1 -34.5 61.0 3.1 13.1 214 100 B Y H X S+ 0 0 0 -4,-3.1 4,-2.2 -5,-0.3 -1,-0.2 0.908 108.7 51.7 -62.2 -37.7 64.2 4.3 11.5 215 101 B Q H X S+ 0 0 83 -4,-2.2 4,-1.4 -5,-0.2 -2,-0.2 0.896 109.7 49.9 -67.4 -36.5 64.5 0.9 9.8 216 102 B K H X S+ 0 0 72 -4,-1.7 4,-1.5 2,-0.2 3,-0.5 0.959 110.2 49.9 -64.1 -49.1 60.9 1.3 8.5 217 103 B A H >X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 3,-0.5 0.901 109.6 51.8 -52.0 -45.3 61.7 4.8 7.2 218 104 B L H 3< S+ 0 0 28 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.744 102.5 58.6 -72.9 -26.6 64.8 3.6 5.4 219 105 B E H 3< S+ 0 0 150 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.883 115.3 36.7 -64.3 -39.8 62.8 0.8 3.7 220 106 B L H << S+ 0 0 67 -4,-1.5 -2,-0.2 -3,-0.5 -1,-0.2 0.848 134.8 20.2 -81.5 -38.9 60.6 3.5 2.2 221 107 B D >< - 0 0 58 -4,-2.7 3,-1.3 -5,-0.2 -1,-0.3 -0.838 61.4-178.9-133.9 93.1 63.3 6.2 1.6 222 108 B P T 3 S+ 0 0 80 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.621 76.6 70.3 -67.2 -9.8 66.9 4.8 1.5 223 109 B N T 3 + 0 0 139 1,-0.1 2,-1.6 4,-0.0 3,-0.1 0.434 61.7 114.8 -90.5 0.7 68.3 8.4 0.9 224 110 B N <> + 0 0 27 -3,-1.3 4,-1.8 1,-0.2 3,-0.4 -0.530 39.7 179.0 -78.1 90.1 67.5 9.7 4.4 225 111 B A H > S+ 0 0 69 -2,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.843 79.6 56.5 -63.1 -32.7 71.1 10.2 5.6 226 112 B E H > S+ 0 0 111 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.878 105.4 51.8 -66.7 -36.2 69.9 11.6 8.9 227 113 B A H > S+ 0 0 0 -3,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.900 110.1 48.4 -66.3 -43.2 67.9 8.3 9.5 228 114 B K H X S+ 0 0 123 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.895 114.8 46.0 -59.9 -42.4 71.0 6.2 8.8 229 115 B Q H X S+ 0 0 131 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.920 114.2 46.4 -69.6 -44.7 73.0 8.3 11.2 230 116 B N H X S+ 0 0 33 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.860 111.4 52.5 -67.6 -38.5 70.4 8.3 13.9 231 117 B L H X S+ 0 0 19 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.918 110.7 48.3 -57.4 -45.7 69.9 4.6 13.6 232 118 B G H X S+ 0 0 33 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.898 113.2 47.5 -62.9 -44.3 73.6 4.1 14.0 233 119 B N H X S+ 0 0 65 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.890 108.2 53.7 -67.5 -40.9 73.7 6.3 17.0 234 120 B A H X S+ 0 0 0 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.865 107.4 52.7 -61.1 -36.6 70.8 4.7 18.6 235 121 B K H < S+ 0 0 104 -4,-1.9 3,-0.4 1,-0.2 -1,-0.2 0.883 108.0 51.1 -62.9 -37.1 72.6 1.4 18.2 236 122 B Q H >< S+ 0 0 153 -4,-1.7 3,-1.5 1,-0.2 -2,-0.2 0.871 105.6 56.0 -66.6 -37.2 75.6 2.8 19.9 237 123 B K H 3< S+ 0 0 117 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.654 93.5 68.9 -77.1 -12.5 73.5 4.0 22.8 238 124 B Q T 3< 0 0 104 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.622 360.0 360.0 -75.2 -12.5 72.2 0.5 23.4 239 125 B G < 0 0 123 -3,-1.5 -3,-0.1 -4,-0.2 -2,-0.1 0.796 360.0 360.0 60.3 360.0 75.6 -0.4 24.6