==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-DEC-11 4ACS . COMPND 2 MOLECULE: GLUTATHIONE S-TRANSFERASE A2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.ZHANG,O.MODEN,K.TARS,B.MANNERVIK . 872 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39834.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 649 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 4.6 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 . 6 0.7 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 . 32 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 100 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 429 49.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.4 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 1 3 0 8 6 4 6 0 2 0 4 2 0 0 0 0 0 0 0 2 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 1 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 . 2 0 4 4 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 4 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 4 A K 0 0 166 0, 0.0 26,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 123.4 -2.9 13.1 -11.7 2 5 A P - 0 0 14 0, 0.0 26,-2.6 0, 0.0 2,-0.5 -0.492 360.0-124.7 -66.5 151.6 -1.2 12.3 -8.5 3 6 A K E -aB 28 56A 46 53,-1.6 53,-1.4 24,-0.2 2,-0.7 -0.891 13.7-147.7-118.1 131.8 2.1 14.2 -8.4 4 7 A L E -aB 29 55A 0 24,-3.4 26,-3.2 -2,-0.5 2,-0.6 -0.827 9.7-167.0-106.8 111.8 5.5 12.8 -7.8 5 8 A H E +aB 30 54A 1 49,-2.6 49,-1.1 -2,-0.7 2,-0.3 -0.855 41.0 93.6-102.2 115.1 8.1 14.9 -6.1 6 9 A Y E S-a 31 0A 16 24,-1.2 26,-0.9 -2,-0.6 -2,-0.0 -0.933 73.8 -74.8 176.0 158.6 11.7 13.6 -6.3 7 10 A S - 0 0 4 24,-0.3 2,-1.7 -2,-0.3 26,-0.1 -0.154 61.0 -90.7 -61.2 170.2 14.9 13.9 -8.2 8 11 A N S S+ 0 0 96 24,-0.4 2,-0.3 23,-0.1 -1,-0.1 -0.415 93.8 98.2 -88.1 58.5 15.1 12.1 -11.6 9 12 A I S S- 0 0 12 -2,-1.7 4,-0.2 1,-0.2 193,-0.1 -0.912 83.3-111.4-139.8 162.5 16.4 8.8 -10.1 10 13 A R S >> S+ 0 0 32 193,-0.5 4,-1.6 -2,-0.3 3,-0.5 0.999 73.7 125.7 -56.0 -70.1 15.1 5.4 -9.1 11 14 A G T 34 S- 0 0 38 1,-0.2 3,-0.5 2,-0.2 4,-0.2 -0.002 88.1 -36.2 50.6-147.7 15.8 6.1 -5.4 12 15 A R T 34 S+ 0 0 128 1,-0.2 3,-0.4 2,-0.1 4,-0.3 0.669 135.6 64.8 -84.4 -14.9 13.0 5.7 -2.9 13 16 A M T X> S+ 0 0 0 -3,-0.5 4,-1.7 -4,-0.2 3,-0.7 0.683 81.0 81.3 -78.2 -20.6 10.4 7.0 -5.4 14 17 A E H 3X S+ 0 0 2 -4,-1.6 4,-2.2 -3,-0.5 -1,-0.2 0.804 84.3 55.8 -65.8 -31.2 10.8 4.1 -7.8 15 18 A S H 3> S+ 0 0 24 -3,-0.4 4,-1.6 -4,-0.2 -1,-0.2 0.839 108.2 50.4 -74.0 -27.1 8.6 1.5 -6.1 16 19 A I H <> S+ 0 0 0 -3,-0.7 4,-2.1 -4,-0.3 5,-0.3 0.876 106.0 55.6 -70.5 -39.7 5.8 4.0 -6.2 17 20 A R H X S+ 0 0 0 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.958 110.2 47.0 -58.0 -46.4 6.4 4.5 -10.0 18 21 A W H X S+ 0 0 3 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.883 111.4 49.9 -53.7 -47.3 6.0 0.7 -10.5 19 22 A L H X S+ 0 0 0 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.908 110.8 46.8 -70.4 -42.1 2.8 0.4 -8.4 20 23 A L H <>S+ 0 0 0 -4,-2.1 5,-2.7 1,-0.2 -1,-0.2 0.895 111.3 51.7 -70.7 -36.2 0.9 3.2 -10.0 21 24 A A H ><5S+ 0 0 16 -4,-1.7 3,-1.1 -5,-0.3 -1,-0.2 0.883 108.7 51.0 -65.3 -35.3 1.7 2.0 -13.5 22 25 A A H 3<5S+ 0 0 7 -4,-1.8 -1,-0.2 1,-0.3 168,-0.2 0.823 107.7 53.7 -72.6 -31.6 0.6 -1.5 -12.6 23 26 A A T 3<5S- 0 0 28 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.369 118.7-113.0 -74.9 -1.0 -2.8 0.0 -11.3 24 27 A G T < 5 + 0 0 51 -3,-1.1 2,-0.6 1,-0.2 -3,-0.2 0.652 67.1 148.7 76.3 17.7 -3.2 1.8 -14.6 25 28 A V < - 0 0 20 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.2 -0.753 40.8-145.8 -98.8 117.5 -2.8 5.2 -13.0 26 29 A E - 0 0 102 -2,-0.6 2,-0.3 -5,-0.0 -5,-0.0 -0.587 27.9-179.1 -71.0 135.9 -1.3 8.1 -15.0 27 30 A F - 0 0 32 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.835 21.7-126.2-133.3 175.0 0.8 10.3 -12.8 28 31 A E E -a 3 0A 83 -26,-2.6 -24,-3.4 -2,-0.3 2,-0.4 -0.908 16.0-147.3-125.1 145.9 2.8 13.4 -13.0 29 32 A E E -a 4 0A 45 -2,-0.3 2,-0.5 -26,-0.2 -24,-0.2 -0.965 9.7-169.9-119.2 135.0 6.4 14.0 -11.9 30 33 A K E -a 5 0A 88 -26,-3.2 -24,-1.2 -2,-0.4 2,-0.4 -0.912 24.3-145.9-121.0 101.8 8.0 17.2 -10.6 31 34 A F E -a 6 0A 66 -2,-0.5 -24,-0.3 -26,-0.2 2,-0.2 -0.547 5.0-138.3 -78.0 117.4 11.7 16.7 -10.5 32 35 A I + 0 0 8 -26,-0.9 -24,-0.4 -2,-0.4 3,-0.1 -0.556 25.8 176.3 -61.4 135.5 13.7 18.3 -7.8 33 36 A K + 0 0 165 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.549 57.5 17.6-120.3 -17.8 16.9 19.6 -9.5 34 37 A S S > S- 0 0 25 182,-0.1 4,-1.5 1,-0.1 -1,-0.3 -0.939 80.9-101.5-148.1 164.0 18.8 21.4 -6.8 35 38 A A H > S+ 0 0 5 -2,-0.3 4,-3.6 180,-0.3 5,-0.1 0.800 123.0 60.8 -56.2 -25.7 19.0 21.7 -3.0 36 39 A E H > S+ 0 0 129 2,-0.2 4,-3.4 1,-0.2 -1,-0.2 0.962 100.0 48.7 -69.5 -57.0 17.0 24.9 -3.7 37 40 A D H > S+ 0 0 64 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.866 116.3 47.4 -45.9 -39.1 14.0 23.2 -5.3 38 41 A L H X S+ 0 0 6 -4,-1.5 4,-1.9 2,-0.2 3,-0.3 0.967 109.5 49.7 -72.5 -53.4 14.1 20.9 -2.3 39 42 A D H X S+ 0 0 62 -4,-3.6 4,-2.9 1,-0.2 5,-0.2 0.890 106.4 59.7 -45.7 -40.4 14.4 23.7 0.2 40 43 A K H X S+ 0 0 113 -4,-3.4 4,-2.7 1,-0.2 -1,-0.2 0.940 103.8 49.8 -56.2 -47.9 11.4 25.2 -1.7 41 44 A L H <>S+ 0 0 3 -4,-1.6 5,-1.8 -3,-0.3 6,-0.5 0.879 112.4 47.6 -58.6 -40.5 9.3 22.1 -0.9 42 45 A R H ><5S+ 0 0 66 -4,-1.9 3,-1.1 3,-0.2 5,-0.3 0.930 113.5 46.4 -65.6 -45.7 10.3 22.3 2.8 43 46 A N H 3<5S+ 0 0 139 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.870 104.9 58.6 -69.9 -41.2 9.6 26.1 3.1 44 47 A D T 3<5S- 0 0 78 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.580 115.6-119.2 -54.0 -16.2 6.2 25.9 1.3 45 48 A G T < 5S+ 0 0 40 -3,-1.1 -3,-0.2 -4,-0.3 -2,-0.1 0.715 76.4 128.1 78.4 23.9 5.3 23.4 4.2 46 49 A Y < + 0 0 72 -5,-1.8 2,-0.6 -6,-0.2 -4,-0.2 0.492 55.4 69.6 -86.0 -13.9 4.7 20.4 1.8 47 50 A L > - 0 0 3 -6,-0.5 3,-0.9 -5,-0.3 -1,-0.1 -0.916 62.2-162.3-118.0 108.5 7.0 18.0 3.5 48 51 A M T 3 S+ 0 0 36 -2,-0.6 -1,-0.2 1,-0.3 14,-0.0 0.885 98.7 23.0 -54.7 -37.6 5.8 16.7 7.0 49 52 A F T 3 S- 0 0 0 2,-0.3 -1,-0.3 303,-0.0 3,-0.1 0.100 112.0-107.6-120.7 11.6 9.4 15.5 7.8 50 53 A Q S < S+ 0 0 60 -3,-0.9 2,-0.3 1,-0.2 -8,-0.1 0.704 87.2 106.6 71.4 22.1 11.4 17.8 5.4 51 54 A Q - 0 0 59 2,-0.1 -2,-0.3 -10,-0.1 -1,-0.2 -0.857 59.3-106.5-128.6 156.4 12.1 14.7 3.2 52 55 A V S S+ 0 0 18 -2,-0.3 2,-0.2 -3,-0.1 -46,-0.1 -0.794 73.1 83.5-113.6 165.9 11.0 13.3 -0.2 53 56 A P + 0 0 4 0, 0.0 11,-0.7 0, 0.0 2,-0.3 0.428 62.7 169.3 -60.8 151.6 9.4 11.1 -1.8 54 57 A M E -BC 5 63A 0 -49,-1.1 -49,-2.6 -2,-0.2 2,-0.4 -0.984 16.1-167.2-140.5 137.0 6.2 13.1 -1.6 55 58 A V E -BC 4 62A 0 7,-2.5 7,-3.2 -2,-0.3 2,-0.9 -0.992 14.5-148.7-130.5 129.1 3.0 12.4 -3.5 56 59 A E E +BC 3 61A 47 -53,-1.4 -53,-1.6 -2,-0.4 2,-0.4 -0.824 38.8 152.1 -90.9 104.3 -0.1 14.6 -3.8 57 60 A I E > - C 0 60A 4 3,-1.9 3,-2.0 -2,-0.9 -2,-0.1 -0.992 59.5 -11.3-139.5 132.5 -3.0 12.3 -4.1 58 61 A D T 3 S- 0 0 69 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.879 127.8 -46.8 56.4 50.6 -6.7 12.7 -3.2 59 62 A G T 3 S+ 0 0 86 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.171 116.8 103.6 85.3 -17.8 -6.2 15.9 -1.2 60 63 A M E < -C 57 0A 25 -3,-2.0 -3,-1.9 -5,-0.0 2,-0.9 -0.733 64.7-141.2-106.4 145.9 -3.2 14.8 0.8 61 64 A K E -C 56 0A 87 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.874 37.1-156.8 -97.1 97.3 0.5 15.6 0.6 62 65 A L E -C 55 0A 0 -7,-3.2 -7,-2.5 -2,-0.9 2,-0.2 -0.670 15.7-178.0 -89.9 122.9 1.7 12.2 1.4 63 66 A V E +C 54 0A 4 -2,-0.5 -9,-0.2 -9,-0.2 4,-0.1 -0.709 44.3 58.1-107.2 172.5 5.1 11.5 2.8 64 67 A Q S > S- 0 0 19 -11,-0.7 4,-2.0 -2,-0.2 3,-0.3 0.753 73.8-119.1 70.5 121.1 7.0 8.3 3.7 65 68 A T H > S+ 0 0 25 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.869 112.6 48.2 -48.3 -51.9 7.5 5.7 1.0 66 69 A R H > S+ 0 0 56 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.864 109.6 53.2 -60.1 -40.9 5.5 3.0 2.8 67 70 A A H > S+ 0 0 0 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.881 111.2 45.6 -64.2 -41.2 2.6 5.3 3.5 68 71 A I H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.921 114.9 47.7 -66.5 -47.3 2.2 6.3 -0.1 69 72 A L H X S+ 0 0 13 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.893 111.0 51.4 -61.0 -49.4 2.5 2.6 -1.2 70 73 A N H X S+ 0 0 14 -4,-3.2 4,-2.5 2,-0.2 5,-0.2 0.930 112.0 46.9 -48.6 -53.2 -0.0 1.5 1.4 71 74 A Y H X S+ 0 0 12 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.923 113.6 45.8 -60.1 -50.5 -2.5 4.1 0.3 72 75 A I H X S+ 0 0 0 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.905 112.5 52.3 -64.9 -36.9 -2.2 3.4 -3.4 73 76 A A H <>S+ 0 0 0 -4,-2.4 5,-3.5 2,-0.2 6,-0.6 0.892 112.7 43.3 -66.4 -43.5 -2.4 -0.3 -2.9 74 77 A S H ><5S+ 0 0 30 -4,-2.5 3,-2.1 4,-0.2 -2,-0.2 0.963 108.8 58.8 -63.8 -48.1 -5.6 -0.1 -0.9 75 78 A K H 3<5S+ 0 0 64 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.812 117.6 32.3 -52.9 -30.0 -7.1 2.4 -3.3 76 79 A Y T 3<5S- 0 0 78 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.038 114.3-106.7-122.3 29.2 -6.8 -0.1 -6.2 77 80 A N T < 5S+ 0 0 105 -3,-2.1 -3,-0.2 1,-0.1 3,-0.2 0.851 82.3 124.5 52.1 47.1 -7.2 -3.4 -4.4 78 81 A L < + 0 0 11 -5,-3.5 74,-2.4 -6,-0.1 -4,-0.2 -0.012 59.3 73.5-116.5 22.7 -3.6 -4.4 -4.6 79 82 A Y S S- 0 0 10 -6,-0.6 3,-0.1 1,-0.4 -1,-0.1 0.065 106.0-106.5-123.6 22.4 -3.4 -4.9 -0.8 80 83 A G - 0 0 13 70,-0.3 -1,-0.4 -3,-0.2 3,-0.1 -0.287 30.1 -88.8 85.1-170.2 -5.5 -8.2 -0.6 81 84 A K S S+ 0 0 156 1,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.512 93.8 22.3-124.5 -8.3 -9.0 -8.7 0.6 82 85 A D S > S- 0 0 64 -3,-0.1 4,-1.9 1,-0.0 5,-0.1 -0.895 84.7 -93.2-148.6-177.9 -8.8 -9.4 4.4 83 86 A I H > S+ 0 0 55 -2,-0.3 4,-0.9 1,-0.2 212,-0.1 0.807 121.9 52.8 -72.8 -31.1 -6.6 -8.8 7.4 84 87 A K H > S+ 0 0 107 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.879 106.4 50.9 -71.3 -42.8 -4.9 -12.2 7.0 85 88 A E H > S+ 0 0 33 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.898 106.7 55.4 -66.3 -38.8 -4.0 -11.6 3.3 86 89 A K H X S+ 0 0 49 -4,-1.9 4,-2.7 2,-0.2 5,-0.2 0.864 102.2 59.8 -50.4 -38.4 -2.4 -8.2 4.3 87 90 A A H X S+ 0 0 2 -4,-0.9 4,-1.7 1,-0.2 -2,-0.2 0.958 109.6 40.1 -60.4 -47.7 -0.4 -10.3 6.7 88 91 A L H X S+ 0 0 60 -4,-1.5 4,-2.4 2,-0.2 5,-0.2 0.910 115.3 50.2 -67.6 -45.9 1.2 -12.4 3.9 89 92 A I H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.969 112.9 47.9 -55.7 -53.1 1.6 -9.4 1.5 90 93 A D H X S+ 0 0 4 -4,-2.7 4,-1.8 2,-0.2 197,-0.2 0.818 111.3 50.9 -52.6 -37.8 3.3 -7.4 4.3 91 94 A M H X S+ 0 0 15 -4,-1.7 4,-1.4 -5,-0.2 -1,-0.2 0.968 114.9 42.7 -65.7 -52.5 5.6 -10.3 5.2 92 95 A Y H X S+ 0 0 19 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.885 116.6 46.0 -63.2 -42.1 6.7 -10.8 1.6 93 96 A I H X S+ 0 0 12 -4,-2.9 4,-3.3 2,-0.3 -1,-0.2 0.840 109.2 52.1 -79.8 -33.7 7.1 -7.1 0.7 94 97 A E H X S+ 0 0 9 -4,-1.8 4,-1.2 -5,-0.2 -1,-0.2 0.836 110.6 52.3 -64.1 -31.1 9.1 -6.2 3.9 95 98 A G H X S+ 0 0 0 -4,-1.4 4,-1.5 -5,-0.2 3,-0.4 0.954 111.0 46.8 -64.8 -46.4 11.2 -9.1 2.8 96 99 A I H X S+ 0 0 10 -4,-2.1 4,-1.2 1,-0.2 -2,-0.2 0.918 108.6 53.2 -62.1 -45.8 11.5 -7.5 -0.7 97 100 A A H X S+ 0 0 30 -4,-3.3 4,-1.7 1,-0.2 -1,-0.2 0.797 104.7 58.6 -57.6 -31.1 12.3 -4.0 0.7 98 101 A D H X S+ 0 0 45 -4,-1.2 4,-1.2 -3,-0.4 -1,-0.2 0.920 106.6 43.6 -71.3 -49.6 15.2 -5.6 2.7 99 102 A L H X S+ 0 0 0 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.747 111.5 60.8 -61.7 -20.9 17.0 -7.0 -0.3 100 103 A G H X S+ 0 0 27 -4,-1.2 4,-2.4 -5,-0.2 -2,-0.2 0.921 97.3 54.8 -72.8 -42.5 16.2 -3.6 -1.8 101 104 A E H X S+ 0 0 90 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.840 108.0 50.1 -59.5 -41.5 18.1 -1.6 0.7 102 105 A M H X S+ 0 0 54 -4,-1.2 4,-2.2 1,-0.2 -1,-0.2 0.929 110.1 50.6 -63.5 -46.6 21.2 -3.6 0.0 103 106 A I H X S+ 0 0 18 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.869 113.4 44.1 -59.9 -39.5 20.9 -3.1 -3.7 104 107 A G H X S+ 0 0 29 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.934 110.4 55.5 -71.9 -47.3 20.5 0.7 -3.4 105 108 A D H >X S+ 0 0 78 -4,-2.3 3,-1.4 1,-0.2 4,-1.0 0.904 105.9 51.9 -46.5 -52.0 23.3 0.9 -0.9 106 109 A L H >< S+ 0 0 16 -4,-2.2 3,-0.7 1,-0.3 -1,-0.2 0.904 105.8 53.5 -56.1 -46.8 25.8 -0.8 -3.3 107 110 A S H 3< S+ 0 0 42 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.609 115.4 42.8 -62.1 -13.7 24.9 1.7 -6.2 108 111 A F H << S+ 0 0 91 -3,-1.4 -2,-0.2 -4,-0.6 -1,-0.2 0.441 95.6 99.8-109.8 -9.4 25.8 4.5 -3.6 109 112 A S S << S- 0 0 14 -4,-1.0 5,-0.1 -3,-0.7 -3,-0.0 -0.371 81.1 -97.1 -73.0 158.6 29.0 2.9 -2.2 110 113 A Q >> - 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0 0 23 -5,-1.3 2,-0.3 -6,-0.2 -1,-0.2 -0.433 41.6-147.1 -73.7 116.8 -3.6 -8.6 24.8 246 29 B E + 0 0 116 -2,-0.3 2,-0.3 -5,-0.0 -1,-0.1 -0.609 27.9 179.4 -73.2 139.2 -1.6 -11.0 27.1 247 30 B F - 0 0 28 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.911 25.0-116.2-138.8 161.6 1.2 -12.7 25.1 248 31 B E E -d 223 0B 89 -26,-2.7 -24,-2.7 -2,-0.3 2,-0.5 -0.714 16.7-153.0 -95.3 153.6 3.9 -15.2 25.7 249 32 B E E -d 224 0B 44 -2,-0.3 2,-0.7 -26,-0.2 -24,-0.2 -0.977 7.9-173.3-124.5 117.4 7.6 -14.6 25.3 250 33 B K E -d 225 0B 98 -26,-2.3 -24,-0.9 -2,-0.5 2,-0.2 -0.963 27.6-141.4-101.2 112.4 9.8 -17.5 24.4 251 34 B F E -d 226 0B 65 -2,-0.7 2,-0.6 -26,-0.2 -24,-0.3 -0.507 6.4-135.3 -83.2 142.1 13.3 -15.9 24.7 252 35 B I + 0 0 8 -26,-1.1 -24,-0.5 -2,-0.2 184,-0.1 -0.854 28.8 168.8 -91.7 118.6 16.3 -16.6 22.4 253 36 B K + 0 0 167 -2,-0.6 2,-0.3 -26,-0.1 -1,-0.1 0.520 56.7 28.1-106.4 -10.6 19.4 -17.1 24.7 254 37 B S S > S- 0 0 29 1,-0.1 4,-1.7 182,-0.1 3,-0.4 -0.969 77.7-104.7-153.6 161.0 21.9 -18.4 22.1 255 38 B A H > S+ 0 0 29 -2,-0.3 4,-2.0 1,-0.2 -1,-0.1 0.749 123.2 45.6 -55.9 -26.3 23.2 -18.7 18.6 256 39 B E H > S+ 0 0 123 2,-0.2 4,-2.5 3,-0.2 -1,-0.2 0.691 99.6 64.9 -94.9 -20.6 21.7 -22.2 18.4 257 40 B D H > S+ 0 0 66 -3,-0.4 4,-1.5 2,-0.2 -2,-0.2 0.937 113.7 38.0 -57.7 -43.2 18.3 -21.3 20.0 258 41 B L H X S+ 0 0 1 -4,-1.7 4,-2.1 2,-0.2 3,-0.3 0.965 111.3 56.2 -69.9 -55.3 18.0 -19.3 16.8 259 42 B D H X S+ 0 0 84 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.855 106.2 55.4 -41.6 -41.2 19.7 -21.9 14.6 260 43 B K H X S+ 0 0 113 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.957 105.4 50.1 -55.8 -54.6 17.0 -24.2 15.9 261 44 B L H <>S+ 0 0 4 -4,-1.5 5,-2.5 -3,-0.3 6,-0.4 0.862 111.9 47.2 -53.6 -48.3 14.2 -21.8 14.8 262 45 B R H ><5S+ 0 0 62 -4,-2.1 3,-0.8 3,-0.2 -1,-0.3 0.890 113.4 50.3 -57.1 -42.9 15.7 -21.5 11.3 263 46 B N H 3<5S+ 0 0 146 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.872 105.3 52.3 -74.4 -40.1 16.0 -25.3 11.2 264 47 B D T 3<5S- 0 0 82 -4,-2.8 -1,-0.3 -5,-0.1 -2,-0.2 0.591 118.2-115.1 -64.4 -11.9 12.5 -26.1 12.2 265 48 B G T < 5S+ 0 0 47 -3,-0.8 -3,-0.2 -4,-0.4 -2,-0.1 0.722 74.6 135.0 80.6 25.2 11.5 -23.7 9.4 266 49 B Y < + 0 0 71 -5,-2.5 2,-0.7 -6,-0.2 -4,-0.2 0.755 54.7 64.5 -73.6 -27.8 9.9 -21.1 11.7 267 50 B L > - 0 0 4 -6,-0.4 3,-3.2 1,-0.2 -1,-0.2 -0.835 67.7-154.1-113.0 97.8 11.5 -17.9 10.1 268 51 B M T 3 S+ 0 0 43 -2,-0.7 -1,-0.2 13,-0.3 14,-0.0 0.747 100.7 22.5 -34.0 -45.7 10.4 -17.2 6.6 269 52 B F T 3 S- 0 0 2 2,-0.2 -1,-0.3 -137,-0.0 3,-0.1 -0.253 117.5-100.2-120.4 33.2 13.7 -15.3 5.9 270 53 B Q S < S+ 0 0 59 -3,-3.2 2,-0.2 1,-0.2 -8,-0.1 0.636 90.5 107.3 59.4 13.8 15.9 -16.9 8.7 271 54 B Q - 0 0 68 2,-0.1 -2,-0.2 -10,-0.1 -1,-0.2 -0.694 58.0-105.3-120.8 170.6 15.3 -13.8 11.0 272 55 B V S S+ 0 0 18 -2,-0.2 2,-0.2 -3,-0.1 13,-0.1 -0.892 71.1 82.0-125.9 161.7 13.4 -12.7 14.1 273 56 B P + 0 0 4 0, 0.0 11,-0.6 0, 0.0 2,-0.3 0.371 60.1 166.6 -57.2 160.6 11.1 -11.1 15.4 274 57 B M E -EF 225 283B 0 -49,-0.7 -49,-3.5 -2,-0.2 2,-0.4 -0.922 18.2-165.8-155.7 141.7 8.5 -13.7 14.9 275 58 B V E -EF 224 282B 0 7,-2.1 7,-2.3 -2,-0.3 2,-0.9 -0.995 16.9-141.5-137.5 116.2 5.1 -13.8 16.5 276 59 B E E +EF 223 281B 44 -53,-2.5 -53,-1.4 -2,-0.4 2,-0.4 -0.772 44.0 154.4 -82.6 109.4 2.9 -16.9 16.5 277 60 B I E > - F 0 280B 7 3,-2.4 3,-2.4 -2,-0.9 -2,-0.1 -0.988 56.7 -14.7-147.6 129.4 -0.5 -15.4 16.0 278 61 B D T 3 S- 0 0 64 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.763 127.0 -49.6 52.7 31.6 -3.8 -16.6 14.6 279 62 B G T 3 S+ 0 0 78 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.148 117.5 109.2 98.5 -17.4 -2.2 -19.7 13.0 280 63 B M E < -F 277 0B 25 -3,-2.4 -3,-2.4 -5,-0.0 2,-0.8 -0.631 62.3-146.9 -87.8 143.0 0.6 -17.7 11.3 281 64 B K E -F 276 0B 100 -2,-0.3 2,-0.4 -5,-0.2 -13,-0.3 -0.849 37.5-160.1-102.9 88.4 4.2 -17.7 12.3 282 65 B L E +F 275 0B 0 -7,-2.3 -7,-2.1 -2,-0.8 2,-0.2 -0.618 17.0 179.2 -80.2 125.9 4.6 -14.0 11.3 283 66 B V E +F 274 0B 5 -2,-0.4 -9,-0.2 -9,-0.2 4,-0.1 -0.603 42.2 68.4-106.9-179.8 8.0 -12.4 10.6 284 67 B Q S > S- 0 0 23 -11,-0.6 4,-2.3 -2,-0.2 3,-0.2 0.756 72.5-121.8 75.0 119.7 8.9 -8.9 9.6 285 68 B T H > S+ 0 0 24 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.916 111.7 47.0 -57.8 -46.2 8.5 -6.2 12.2 286 69 B R H > S+ 0 0 52 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.836 110.0 51.9 -66.3 -35.1 6.1 -4.1 10.0 287 70 B A H > S+ 0 0 0 -197,-0.2 4,-1.7 -3,-0.2 -1,-0.2 0.897 111.7 48.8 -64.5 -40.7 4.0 -7.1 9.0 288 71 B I H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.959 114.7 41.8 -63.5 -56.8 3.6 -8.1 12.7 289 72 B L H X S+ 0 0 11 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.879 111.5 57.1 -52.1 -47.6 2.5 -4.6 13.9 290 73 B N H X S+ 0 0 12 -4,-2.0 4,-1.7 -5,-0.2 -1,-0.2 0.909 110.8 43.7 -55.2 -44.1 0.3 -4.0 10.9 291 74 B Y H X S+ 0 0 9 -4,-1.7 4,-2.8 2,-0.2 3,-0.3 0.953 113.9 48.0 -64.6 -55.1 -1.7 -7.1 11.7 292 75 B I H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.878 112.3 51.3 -53.0 -43.8 -1.9 -6.5 15.5 293 76 B A H <>S+ 0 0 0 -4,-2.8 5,-3.0 2,-0.2 6,-0.6 0.848 112.3 44.5 -65.9 -39.5 -3.0 -2.9 14.8 294 77 B S H ><5S+ 0 0 24 -4,-1.7 3,-2.5 -3,-0.3 5,-0.2 0.970 111.0 53.7 -69.1 -53.7 -5.8 -3.9 12.4 295 78 B K H 3<5S+ 0 0 73 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.811 116.3 39.1 -44.9 -40.0 -7.1 -6.8 14.6 296 79 B Y T 3<5S- 0 0 78 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.152 113.2-115.1-108.2 21.4 -7.5 -4.4 17.5 297 80 B N T < 5S+ 0 0 115 -3,-2.5 -3,-0.2 1,-0.1 -2,-0.1 0.892 79.1 122.7 47.0 56.2 -8.7 -1.4 15.5 298 81 B L < + 0 0 15 -5,-3.0 74,-2.8 -6,-0.1 75,-0.4 0.043 56.1 80.5-120.4 15.5 -5.8 0.9 16.2 299 82 B Y S S- 0 0 13 -6,-0.6 10,-0.1 1,-0.3 -5,-0.1 0.113 101.6 -97.8-113.7 20.7 -5.3 1.3 12.4 300 83 B G - 0 0 16 70,-0.2 -1,-0.3 1,-0.1 3,-0.1 -0.029 30.1 -89.2 92.0 166.9 -7.9 4.0 11.6 301 84 B K S S+ 0 0 151 1,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.882 97.6 7.8 -84.5 -42.0 -11.5 3.9 10.2 302 85 B D S > S- 0 0 62 1,-0.0 4,-2.0 0, 0.0 3,-0.2 -0.805 86.0 -86.6-132.8 175.4 -10.8 4.1 6.5 303 86 B I H > S+ 0 0 48 -2,-0.3 4,-1.2 1,-0.2 -228,-0.1 0.717 122.9 54.3 -43.2 -32.0 -8.0 4.1 3.9 304 87 B K H > S+ 0 0 88 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.900 106.6 47.2 -87.0 -42.2 -7.5 7.8 4.4 305 88 B E H > S+ 0 0 25 -3,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.857 108.3 60.9 -57.8 -38.3 -7.0 7.8 8.1 306 89 B K H X S+ 0 0 49 -4,-2.0 4,-3.2 1,-0.2 -2,-0.2 0.875 100.2 52.2 -55.1 -43.5 -4.6 4.9 7.4 307 90 B A H X S+ 0 0 1 -4,-1.2 4,-2.6 2,-0.2 -1,-0.2 0.841 110.9 47.2 -66.7 -36.0 -2.4 7.1 5.2 308 91 B L H X S+ 0 0 56 -4,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.913 114.4 46.5 -68.9 -47.5 -2.2 9.7 8.0 309 92 B I H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 -2,-0.2 0.900 115.2 48.3 -58.5 -40.4 -1.4 7.0 10.6 310 93 B D H X S+ 0 0 4 -4,-3.2 4,-2.3 2,-0.2 5,-0.3 0.924 111.3 47.3 -69.0 -48.4 1.2 5.4 8.1 311 94 B M H X S+ 0 0 13 -4,-2.6 4,-1.5 2,-0.2 -1,-0.2 0.938 116.5 47.7 -52.8 -49.5 3.0 8.7 7.3 312 95 B Y H >X S+ 0 0 21 -4,-2.3 4,-2.0 1,-0.2 3,-0.6 0.977 112.6 44.3 -59.2 -59.3 3.0 9.4 11.0 313 96 B I H 3X S+ 0 0 6 -4,-3.0 4,-1.9 1,-0.3 -1,-0.2 0.829 110.5 54.1 -64.5 -33.3 4.3 6.1 12.3 314 97 B E H 3X S+ 0 0 9 -4,-2.3 4,-1.8 2,-0.2 -1,-0.3 0.850 107.1 52.7 -68.9 -32.2 7.0 5.7 9.6 315 98 B G H X S+ 0 0 77 -4,-2.6 4,-0.9 1,-0.2 3,-0.6 0.886 107.9 50.8 -46.7 -43.6 21.7 2.5 15.9 326 109 B L H >< S+ 0 0 12 -4,-1.8 3,-0.6 1,-0.2 -1,-0.2 0.913 106.1 54.1 -59.8 -47.2 23.1 4.5 18.9 327 110 B S H 3< S+ 0 0 35 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.623 110.0 46.8 -66.8 -16.2 22.4 1.7 21.4 328 111 B F H << S+ 0 0 88 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.598 96.6 92.9-101.6 -16.6 24.4 -0.8 19.3 329 112 B S S << S- 0 0 13 -4,-0.9 -3,-0.0 -3,-0.6 0, 0.0 -0.355 80.9-111.7 -69.7 151.8 27.4 1.5 18.8 330 113 B Q >> - 0 0 84 1,-0.1 3,-2.6 -2,-0.1 4,-1.1 -0.572 38.1-103.4 -72.3 149.3 30.5 1.6 20.9 331 114 B P H 3> S+ 0 0 76 0, 0.0 4,-0.9 0, 0.0 3,-0.1 0.779 116.9 75.8 -40.2 -36.2 30.9 4.8 22.9 332 115 B E H 34 S+ 0 0 148 1,-0.3 4,-0.2 2,-0.1 -3,-0.0 0.732 110.2 28.5 -53.7 -24.4 33.6 5.9 20.3 333 116 B E H <> S+ 0 0 82 -3,-2.6 4,-2.6 -7,-0.1 -1,-0.3 0.614 106.2 80.5-105.9 -18.0 30.7 6.6 18.0 334 117 B Q H X S+ 0 0 59 -4,-1.1 4,-2.8 1,-0.2 5,-0.3 0.950 83.2 55.8 -62.3 -62.6 28.0 7.5 20.6 335 118 B D H X S+ 0 0 123 -4,-0.9 4,-1.9 1,-0.2 -1,-0.2 0.851 117.3 39.6 -28.9 -56.0 28.8 11.1 21.5 336 119 B A H > S+ 0 0 66 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.951 112.5 51.9 -67.8 -55.2 28.5 12.0 17.8 337 120 B K H X S+ 0 0 60 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.763 111.3 51.3 -54.2 -29.1 25.5 9.7 16.9 338 121 B L H X S+ 0 0 47 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.927 102.3 58.1 -71.9 -48.6 23.7 11.3 19.8 339 122 B A H X S+ 0 0 53 -4,-1.9 4,-1.7 -5,-0.3 -2,-0.2 0.865 107.9 49.5 -47.9 -39.2 24.5 14.9 18.6 340 123 B L H X S+ 0 0 111 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.919 108.9 49.6 -68.6 -41.9 22.7 13.8 15.4 341 124 B I H X S+ 0 0 3 -4,-1.4 4,-2.7 1,-0.2 -2,-0.2 0.897 111.4 50.5 -63.2 -38.9 19.6 12.5 17.2 342 125 B Q H X S+ 0 0 57 -4,-2.6 4,-2.2 2,-0.2 5,-0.3 0.930 110.6 47.7 -64.0 -48.4 19.3 15.7 19.3 343 126 B E H X S+ 0 0 104 -4,-1.7 4,-1.6 -5,-0.2 5,-0.2 0.920 116.9 43.0 -58.5 -48.7 19.5 18.0 16.3 344 127 B K H X>S+ 0 0 47 -4,-2.4 4,-1.9 1,-0.2 5,-1.8 0.850 111.5 55.7 -69.4 -36.2 16.9 15.9 14.3 345 128 B T H <>S+ 0 0 0 -4,-2.7 5,-2.6 -5,-0.2 -2,-0.2 0.942 115.3 33.8 -60.1 -54.4 14.6 15.5 17.3 346 129 B K H <5S+ 0 0 96 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.815 128.1 35.8 -74.7 -34.3 14.1 19.2 18.2 347 130 B N H <5S+ 0 0 104 -4,-1.6 -2,-0.2 -5,-0.3 -3,-0.2 0.687 131.4 16.1 -99.4 -20.2 14.3 20.6 14.6 348 131 B R T X5S+ 0 0 33 -4,-1.9 4,-1.5 -5,-0.2 -3,-0.2 0.760 124.9 27.5-114.6 -69.3 12.5 17.9 12.6 349 132 B Y H > S+ 0 0 49 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.878 109.5 55.3 -52.8 -38.7 8.0 20.1 15.6 352 135 B A H X S+ 0 0 9 -4,-1.5 4,-1.0 1,-0.2 -2,-0.2 0.889 110.8 42.7 -61.5 -38.8 6.3 17.8 13.1 353 136 B F H X S+ 0 0 1 -4,-1.9 4,-1.3 -3,-0.3 -1,-0.2 0.814 111.3 54.6 -85.3 -26.1 4.2 16.0 15.7 354 137 B E H X S+ 0 0 20 -4,-2.4 4,-3.3 2,-0.2 5,-0.3 0.922 103.7 56.3 -58.3 -51.1 3.4 19.2 17.6 355 138 B K H X S+ 0 0 139 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.823 105.4 52.1 -55.3 -37.8 2.0 20.8 14.5 356 139 B V H X S+ 0 0 12 -4,-1.0 4,-1.0 2,-0.2 -1,-0.2 0.881 114.3 41.0 -65.1 -44.5 -0.5 17.9 14.1 357 140 B L H >X S+ 0 0 4 -4,-1.3 4,-3.3 -3,-0.2 3,-0.6 0.943 114.3 52.1 -69.7 -48.2 -1.8 18.2 17.7 358 141 B K H 3< S+ 0 0 153 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.859 105.2 57.9 -54.7 -39.4 -1.9 22.0 17.6 359 142 B S H 3< S+ 0 0 95 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.821 124.1 18.9 -67.4 -33.3 -3.9 21.9 14.4 360 143 B H H << S- 0 0 65 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.593 83.2-148.4-111.4 -10.6 -6.8 19.9 15.7 361 144 B G < + 0 0 57 -4,-3.3 -3,-0.1 1,-0.2 -4,-0.1 0.537 51.5 142.1 58.1 3.5 -6.3 20.4 19.5 362 145 B Q - 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J 0 498D 4 3,-2.8 3,-2.9 -2,-0.8 -2,-0.1 -0.996 54.9 -14.9-141.9 136.0 30.0 -11.4 -59.4 496 61 C D T 3 S- 0 0 74 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.857 129.5 -48.4 40.2 50.3 33.7 -11.7 -58.4 497 62 C G T 3 S+ 0 0 84 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.163 119.5 110.1 84.1 -15.4 33.1 -15.1 -56.9 498 63 C M E < -J 495 0D 26 -3,-2.9 -3,-2.8 2,-0.0 2,-0.7 -0.607 63.3-143.2 -94.5 146.2 30.0 -14.0 -55.0 499 64 C K E -J 494 0D 88 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.2 -0.951 34.0-160.1-101.4 106.7 26.3 -14.7 -55.5 500 65 C L E -J 493 0D 1 -7,-3.0 -7,-1.8 -2,-0.7 2,-0.2 -0.780 14.1-180.0 -94.8 130.7 24.9 -11.4 -54.6 501 66 C V E +J 492 0D 2 -2,-0.4 -9,-0.2 -9,-0.2 4,-0.1 -0.766 43.5 62.1-121.3 173.7 21.2 -10.8 -53.7 502 67 C Q S >> S- 0 0 20 -11,-0.6 4,-1.8 -2,-0.2 3,-0.7 0.724 75.8-117.3 72.4 118.6 19.2 -7.6 -52.7 503 68 C T H 3> S+ 0 0 23 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.880 112.5 49.8 -47.5 -48.9 18.9 -4.9 -55.3 504 69 C R H 3> S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.812 108.2 52.4 -69.3 -30.1 20.8 -2.3 -53.3 505 70 C A H <> S+ 0 0 0 -3,-0.7 4,-1.7 2,-0.2 -1,-0.2 0.899 108.7 50.9 -70.9 -38.3 23.7 -4.6 -52.5 506 71 C I H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.961 112.6 44.9 -65.1 -47.6 24.3 -5.5 -56.1 507 72 C L H X S+ 0 0 10 -4,-2.1 4,-4.1 2,-0.2 5,-0.2 0.905 110.8 51.4 -64.6 -50.4 24.3 -1.8 -57.3 508 73 C N H X S+ 0 0 14 -4,-1.9 4,-3.2 1,-0.2 5,-0.3 0.897 111.4 51.4 -47.5 -45.0 26.6 -0.5 -54.5 509 74 C Y H X S+ 0 0 12 -4,-1.7 4,-1.8 -5,-0.2 -2,-0.2 0.925 114.1 40.4 -66.7 -41.8 28.9 -3.2 -55.3 510 75 C I H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.940 117.1 51.7 -70.9 -42.3 29.0 -2.4 -59.0 511 76 C A H <>S+ 0 0 0 -4,-4.1 5,-2.9 2,-0.2 6,-0.5 0.940 112.5 42.8 -52.8 -58.2 29.1 1.3 -58.2 512 77 C S H ><5S+ 0 0 26 -4,-3.2 3,-1.1 4,-0.2 5,-0.2 0.916 113.7 53.2 -58.6 -44.4 32.0 1.2 -55.9 513 78 C K H 3<5S+ 0 0 67 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.886 115.4 37.2 -59.4 -46.6 34.0 -1.2 -58.1 514 79 C Y T 3<5S- 0 0 78 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.199 115.0-111.4-101.1 20.9 33.8 0.9 -61.3 515 80 C N T < 5S+ 0 0 110 -3,-1.1 -3,-0.2 -4,-0.2 3,-0.2 0.857 81.6 123.7 56.8 43.9 34.1 4.2 -59.4 516 81 C L < + 0 0 17 -5,-2.9 74,-2.2 -6,-0.2 75,-0.2 -0.044 54.3 81.7-113.5 24.8 30.6 5.5 -60.0 517 82 C Y S S- 0 0 8 -6,-0.5 3,-0.1 1,-0.5 -1,-0.1 0.054 104.3-100.6-114.2 25.6 30.0 5.9 -56.3 518 83 C G - 0 0 12 70,-0.2 -1,-0.5 -3,-0.2 3,-0.1 -0.286 35.6 -88.3 79.5-173.7 31.7 9.3 -55.8 519 84 C K S S+ 0 0 129 1,-0.2 2,-0.3 -3,-0.1 -1,-0.1 0.546 94.1 12.4-119.9 -8.9 35.2 9.8 -54.5 520 85 C D S > S- 0 0 73 -3,-0.1 4,-2.4 1,-0.0 5,-0.2 -0.956 86.2 -83.4-155.5-178.1 34.8 10.2 -50.7 521 86 C I H > S+ 0 0 58 -2,-0.3 4,-0.9 1,-0.2 212,-0.1 0.744 123.3 47.9 -60.7 -29.1 32.4 9.7 -47.8 522 87 C K H > S+ 0 0 111 2,-0.2 4,-1.4 1,-0.1 -1,-0.2 0.892 111.2 48.1 -81.4 -39.3 30.6 13.0 -48.3 523 88 C E H > S+ 0 0 32 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.890 109.3 55.5 -69.7 -38.1 30.1 12.7 -52.1 524 89 C K H X S+ 0 0 46 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.863 104.0 54.9 -48.3 -43.8 28.7 9.2 -51.5 525 90 C A H X S+ 0 0 1 -4,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.844 106.8 48.9 -70.9 -34.9 26.2 10.6 -49.1 526 91 C L H X S+ 0 0 55 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.902 112.5 49.2 -66.1 -41.7 24.9 13.1 -51.7 527 92 C I H X S+ 0 0 0 -4,-2.0 4,-3.2 2,-0.2 -2,-0.2 0.907 110.3 49.8 -65.2 -43.9 24.6 10.2 -54.2 528 93 C D H X S+ 0 0 6 -4,-2.7 4,-2.9 1,-0.2 5,-0.4 0.989 110.7 50.2 -57.9 -60.2 22.7 8.0 -51.8 529 94 C M H X S+ 0 0 15 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.849 114.8 44.3 -43.2 -44.9 20.3 10.9 -51.0 530 95 C Y H X S+ 0 0 21 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.939 115.4 45.9 -71.3 -45.2 19.7 11.4 -54.8 531 96 C I H X S+ 0 0 9 -4,-3.2 4,-3.6 1,-0.2 -2,-0.2 0.905 109.4 52.9 -68.6 -40.9 19.4 7.8 -55.7 532 97 C E H X S+ 0 0 13 -4,-2.9 4,-1.9 2,-0.2 -1,-0.2 0.818 109.8 52.8 -57.6 -32.5 17.0 6.9 -52.8 533 98 C G H X S+ 0 0 0 -4,-1.0 4,-1.7 -5,-0.4 -2,-0.2 0.964 111.5 43.6 -64.2 -51.5 15.0 9.8 -54.1 534 99 C I H X S+ 0 0 11 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.885 112.4 53.0 -60.2 -44.6 15.0 8.3 -57.6 535 100 C A H X S+ 0 0 32 -4,-3.6 4,-2.5 2,-0.2 -1,-0.2 0.858 105.4 56.3 -57.3 -41.5 14.3 4.8 -56.2 536 101 C D H X S+ 0 0 45 -4,-1.9 4,-0.9 2,-0.2 -1,-0.2 0.875 112.4 39.4 -59.5 -44.7 11.2 6.3 -54.3 537 102 C L H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.836 112.0 61.3 -72.9 -31.6 9.7 7.6 -57.5 538 103 C G H X S+ 0 0 28 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.880 100.1 53.6 -58.3 -44.4 10.9 4.4 -59.2 539 104 C E H X S+ 0 0 88 -4,-2.5 4,-3.1 2,-0.2 -1,-0.2 0.874 106.0 52.6 -55.2 -44.4 8.7 2.3 -56.8 540 105 C M H X S+ 0 0 50 -4,-0.9 4,-2.8 2,-0.2 -2,-0.2 0.926 109.9 46.8 -64.6 -48.3 5.6 4.2 -57.7 541 106 C I H X S+ 0 0 16 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.885 114.3 49.3 -54.0 -46.9 6.1 3.7 -61.5 542 107 C G H X S+ 0 0 28 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.923 111.5 48.5 -58.3 -48.3 6.7 0.0 -60.8 543 108 C D H >< S+ 0 0 76 -4,-3.1 3,-1.2 1,-0.2 4,-0.5 0.943 108.2 54.7 -57.6 -52.3 3.6 -0.2 -58.6 544 109 C L H >< S+ 0 0 17 -4,-2.8 3,-0.9 1,-0.3 -1,-0.2 0.849 107.0 50.9 -47.1 -43.8 1.4 1.5 -61.3 545 110 C S H 3< S+ 0 0 43 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.693 110.6 48.8 -75.6 -16.5 2.5 -1.0 -63.9 546 111 C F T << S+ 0 0 103 -3,-1.2 -1,-0.2 -4,-0.9 2,-0.2 0.371 97.0 90.3-100.4 3.9 1.5 -3.9 -61.6 547 112 C S S < S- 0 0 13 -3,-0.9 5,-0.0 -4,-0.5 -3,-0.0 -0.595 81.0-107.7 -94.7 159.9 -1.9 -2.5 -60.8 548 113 C Q >> - 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