==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 10-APR-12 4EKW . COMPND 2 MOLECULE: ION TRANSPORT PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ARCOBACTER BUTZLERI; . AUTHOR J.PAYANDEH,T.M.GAMAL EL-DIN,T.SCHEUER,N.ZHENG,W.A.CATTERALL . 868 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53692.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 667 76.8 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 . 16 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 148 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 481 55.4 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 17 8 0 0 2 0 1 4 4 1 1 1 0 1 3 1 2 0 0 3 1 1 1 0 0 0 1 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 1001 A X >> 0 0 157 0, 0.0 3,-1.1 0, 0.0 4,-1.0 0.000 360.0 360.0 360.0 8.9 48.0 33.9 46.3 2 1002 A Y H 3> + 0 0 141 1,-0.3 4,-1.0 2,-0.2 3,-0.3 0.835 360.0 49.7 -60.2 -37.9 45.8 36.7 45.0 3 1003 A L H 34 S+ 0 0 143 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.712 105.7 60.2 -71.7 -20.9 44.0 34.4 42.4 4 1004 A R H <4 S+ 0 0 182 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.791 103.4 46.2 -81.6 -31.8 43.4 31.8 45.1 5 1005 A I H >X S+ 0 0 10 -4,-1.0 4,-2.3 -3,-0.3 3,-2.0 0.778 97.9 68.4 -86.3 -30.2 41.3 33.9 47.5 6 1006 A T H 3X S+ 0 0 50 -4,-1.0 4,-0.8 1,-0.3 -1,-0.2 0.792 94.5 61.4 -57.2 -29.7 38.9 35.4 44.8 7 1007 A N H 34 S+ 0 0 127 -4,-0.5 -1,-0.3 2,-0.1 -2,-0.2 0.639 116.2 31.0 -71.2 -16.2 37.5 31.9 44.4 8 1008 A I H X4 S+ 0 0 73 -3,-2.0 3,-2.6 2,-0.1 6,-0.3 0.835 113.5 52.8-103.3 -64.2 36.5 32.0 48.1 9 1009 A V H 3< S+ 0 0 19 -4,-2.3 -3,-0.2 1,-0.3 -2,-0.1 0.647 121.0 36.7 -53.3 -20.2 35.6 35.6 49.1 10 1010 A E T 3< S+ 0 0 120 -4,-0.8 -1,-0.3 -5,-0.3 -3,-0.1 0.367 93.1 120.6-112.0 -1.8 33.2 35.9 46.1 11 1011 A S S <> S- 0 0 35 -3,-2.6 4,-0.9 1,-0.1 -3,-0.1 -0.111 71.9-117.9 -69.1 163.8 31.8 32.3 46.1 12 1012 A S H > S+ 0 0 95 1,-0.2 4,-1.3 2,-0.2 3,-0.4 0.916 113.8 52.4 -67.1 -45.7 28.2 31.4 46.5 13 1013 A F H > S+ 0 0 128 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.849 99.3 66.7 -54.3 -41.7 28.7 29.5 49.8 14 1014 A F H > S+ 0 0 20 -6,-0.3 4,-0.9 2,-0.2 -1,-0.2 0.892 101.6 44.8 -49.9 -52.8 30.6 32.5 51.3 15 1015 A T H >X S+ 0 0 77 -4,-0.9 4,-2.5 -3,-0.4 3,-1.2 0.951 115.0 46.5 -60.2 -53.7 27.4 34.7 51.4 16 1016 A K H 3X S+ 0 0 149 -4,-1.3 4,-1.6 1,-0.3 -1,-0.2 0.789 107.2 59.3 -60.7 -31.3 25.1 32.0 52.8 17 1017 A F H 3< S+ 0 0 87 -4,-2.4 4,-0.5 2,-0.2 -1,-0.3 0.721 109.5 43.9 -69.6 -25.1 27.8 31.2 55.4 18 1018 A I H XX S+ 0 0 14 -3,-1.2 4,-2.1 -4,-0.9 3,-0.9 0.892 112.1 51.9 -78.7 -48.0 27.6 34.8 56.6 19 1019 A I H 3X S+ 0 0 44 -4,-2.5 4,-0.7 1,-0.3 -2,-0.2 0.748 107.6 54.4 -62.5 -24.6 23.8 34.7 56.5 20 1020 A Y H 3X S+ 0 0 149 -4,-1.6 4,-1.3 -5,-0.2 -1,-0.3 0.844 111.7 45.2 -72.0 -32.5 23.9 31.5 58.6 21 1021 A L H <> S+ 0 0 19 -3,-0.9 4,-3.4 -4,-0.5 5,-0.4 0.942 106.7 50.8 -85.2 -51.2 26.0 33.2 61.2 22 1022 A I H X S+ 0 0 3 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.847 113.7 48.5 -53.9 -40.3 24.4 36.7 61.9 23 1023 A V H X S+ 0 0 66 -4,-0.7 4,-1.8 -5,-0.3 -1,-0.2 0.928 114.6 43.8 -67.5 -47.3 21.0 35.0 62.4 24 1024 A L H X S+ 0 0 65 -4,-1.3 4,-0.9 2,-0.2 -2,-0.2 0.926 119.8 41.5 -64.3 -45.5 22.3 32.4 64.8 25 1025 A N H < S+ 0 0 1 -4,-3.4 3,-0.3 1,-0.2 -1,-0.2 0.840 111.0 61.2 -64.3 -34.3 24.4 35.0 66.6 26 1026 A G H >X S+ 0 0 5 -4,-1.8 4,-0.7 -5,-0.4 3,-0.7 0.811 103.4 47.6 -62.9 -34.8 21.3 37.2 66.3 27 1027 A I H 3X S+ 0 0 96 -4,-1.8 4,-1.4 1,-0.2 -1,-0.2 0.738 104.3 62.7 -76.6 -24.2 19.2 34.7 68.3 28 1028 A T H 3< S+ 0 0 15 -4,-0.9 -1,-0.2 -3,-0.3 -2,-0.2 0.238 96.5 57.1 -93.2 15.0 21.8 34.4 71.0 29 1029 A X H <> S+ 0 0 12 -3,-0.7 4,-0.8 2,-0.1 -1,-0.2 0.716 110.6 41.4-101.5 -43.6 21.6 38.1 72.0 30 1030 A G H < S+ 0 0 34 -4,-0.7 4,-0.3 2,-0.2 -2,-0.2 0.816 119.8 46.4 -70.9 -32.8 17.9 38.1 72.8 31 1031 A L T >< S+ 0 0 83 -4,-1.4 3,-1.1 1,-0.2 -1,-0.2 0.795 105.4 62.5 -74.6 -32.8 18.6 34.7 74.4 32 1032 A E T 34 S+ 0 0 44 1,-0.2 -2,-0.2 -5,-0.1 -1,-0.2 0.746 88.8 70.2 -61.5 -27.7 21.6 36.3 76.2 33 1033 A T T 3< S+ 0 0 57 -4,-0.8 2,-0.4 -3,-0.1 -1,-0.2 0.768 78.1 96.9 -65.0 -23.9 19.4 38.7 78.0 34 1034 A S X> - 0 0 50 -3,-1.1 4,-1.4 -4,-0.3 3,-0.9 -0.531 59.6-159.4 -79.7 123.4 17.9 36.0 80.2 35 1035 A K T 34 S+ 0 0 135 -2,-0.4 4,-0.3 1,-0.3 -1,-0.2 0.546 98.3 58.8 -74.0 -9.4 19.5 35.5 83.6 36 1036 A T T 34 S+ 0 0 115 2,-0.1 -1,-0.3 1,-0.1 5,-0.1 0.637 110.0 45.6 -84.4 -18.7 18.0 31.9 83.6 37 1037 A F T X> S+ 0 0 37 -3,-0.9 4,-1.8 -6,-0.2 3,-0.7 0.724 106.3 57.5 -92.5 -28.1 20.1 31.5 80.5 38 1038 A X T 3< S+ 0 0 72 -4,-1.4 -3,-0.1 1,-0.2 -2,-0.1 0.590 105.6 49.9 -82.4 -11.1 23.3 33.1 81.8 39 1039 A Q T 34 S+ 0 0 148 -4,-0.3 -1,-0.2 3,-0.1 -2,-0.1 0.190 126.3 21.3-114.3 13.3 23.7 30.7 84.7 40 1040 A S T <4 S+ 0 0 86 -3,-0.7 -2,-0.2 0, 0.0 -3,-0.1 0.416 136.2 30.3-147.3 -36.4 23.3 27.4 82.8 41 1041 A F S X S+ 0 0 110 -4,-1.8 4,-1.2 -5,-0.1 -3,-0.1 -0.138 90.5 109.7-118.7 33.7 24.1 28.2 79.2 42 1042 A G H > S+ 0 0 12 2,-0.2 4,-2.2 1,-0.1 3,-0.3 0.983 76.4 42.8 -71.0 -63.0 26.6 31.0 80.1 43 1043 A V H > S+ 0 0 103 1,-0.2 4,-0.9 2,-0.2 -1,-0.1 0.803 109.8 61.0 -56.8 -33.4 30.0 29.4 79.1 44 1044 A Y H >> S+ 0 0 157 2,-0.2 4,-0.7 1,-0.2 3,-0.6 0.965 110.7 38.1 -54.9 -55.4 28.4 28.1 75.9 45 1045 A T H >X S+ 0 0 5 -4,-1.2 4,-2.9 -3,-0.3 3,-0.8 0.890 108.7 59.5 -68.1 -45.7 27.5 31.6 74.6 46 1046 A T H 3< S+ 0 0 87 -4,-2.2 -1,-0.2 1,-0.3 4,-0.2 0.694 111.6 43.8 -61.6 -18.6 30.7 33.4 75.8 47 1047 A L H S+ 0 0 115 -5,-0.3 4,-0.9 -4,-0.2 -1,-0.2 0.663 112.8 49.1 -86.2 -22.6 34.6 34.4 70.9 51 1051 A I H X S+ 0 0 96 -4,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.916 110.2 49.9 -74.7 -48.0 34.0 32.1 67.9 52 1052 A V H X S+ 0 0 0 -4,-3.2 4,-2.2 1,-0.2 5,-0.2 0.896 110.7 48.3 -62.1 -45.1 31.9 34.7 66.0 53 1053 A I H X S+ 0 0 14 -4,-1.2 4,-2.8 2,-0.2 -1,-0.2 0.918 112.7 49.8 -57.8 -44.1 34.4 37.5 66.4 54 1054 A T H X S+ 0 0 73 -4,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.908 111.4 46.5 -65.1 -45.6 37.3 35.2 65.3 55 1055 A I H X S+ 0 0 54 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.902 113.8 50.4 -62.8 -43.1 35.5 34.0 62.1 56 1056 A F H X S+ 0 0 7 -4,-2.2 4,-3.9 2,-0.2 5,-0.3 0.955 108.0 50.8 -58.2 -54.3 34.5 37.6 61.3 57 1057 A T H X S+ 0 0 37 -4,-2.8 4,-3.1 1,-0.3 -2,-0.2 0.943 113.2 46.8 -50.1 -52.4 38.1 38.9 61.7 58 1058 A I H X S+ 0 0 94 -4,-2.3 4,-1.8 1,-0.2 -1,-0.3 0.894 114.2 48.7 -50.9 -46.4 39.1 36.1 59.3 59 1059 A E H X S+ 0 0 12 -4,-2.6 4,-0.9 2,-0.2 -2,-0.2 0.873 112.9 45.4 -67.0 -42.4 36.2 37.1 57.0 60 1060 A I H >X S+ 0 0 10 -4,-3.9 4,-0.9 1,-0.2 3,-0.7 0.919 112.1 53.1 -65.4 -41.9 37.1 40.8 57.0 61 1061 A I H 3X S+ 0 0 74 -4,-3.1 4,-0.8 -5,-0.3 3,-0.4 0.831 103.8 57.1 -60.7 -36.1 40.8 39.9 56.5 62 1062 A L H 3< S+ 0 0 43 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.800 104.0 53.6 -64.6 -31.4 39.8 37.8 53.5 63 1063 A R H XX>S+ 0 0 48 -4,-0.9 4,-1.7 -3,-0.7 3,-1.1 0.760 98.0 63.9 -75.0 -26.4 38.2 40.8 51.8 64 1064 A I H 3<5S+ 0 0 38 -4,-0.9 4,-0.5 -3,-0.4 -1,-0.2 0.800 96.3 54.6 -76.9 -31.2 41.3 43.1 52.1 65 1065 A Y T 3<5S+ 0 0 151 -4,-0.8 -1,-0.3 -3,-0.2 -60,-0.1 0.256 115.8 41.4 -86.3 14.8 43.6 41.1 49.8 66 1066 A V T <45S+ 0 0 20 -3,-1.1 -2,-0.2 -61,-0.1 3,-0.2 0.650 128.5 19.6-117.1 -69.5 40.9 41.3 47.0 67 1067 A H T ><5S+ 0 0 84 -4,-1.7 3,-3.5 1,-0.2 2,-0.6 0.750 81.6 164.6 -75.2 -25.1 39.3 44.7 46.9 68 1068 A R G >> - 0 0 56 -3,-2.2 4,-2.8 1,-0.1 3,-0.6 -0.987 62.5-150.2-123.8 124.7 33.0 51.4 50.0 75 1075 A P H 3> S+ 0 0 99 0, 0.0 4,-0.8 0, 0.0 5,-0.1 0.761 99.0 54.0 -60.6 -31.3 30.3 52.6 52.5 76 1076 A W H 3> S+ 0 0 60 2,-0.1 4,-0.9 1,-0.1 35,-0.1 0.844 115.7 40.6 -68.6 -33.7 29.0 49.1 53.0 77 1077 A S H <> S+ 0 0 17 -3,-0.6 4,-1.6 -6,-0.2 3,-0.4 0.940 105.4 58.8 -82.4 -52.9 32.4 47.9 53.9 78 1078 A L H X S+ 0 0 72 -4,-2.8 4,-0.7 -7,-0.4 -1,-0.2 0.754 107.3 51.5 -52.7 -29.1 33.9 50.8 56.0 79 1079 A F H >X S+ 0 0 62 -4,-0.8 4,-1.7 -5,-0.2 3,-0.9 0.915 104.0 55.4 -70.6 -46.4 30.9 50.2 58.5 80 1080 A D H 3X S+ 0 0 3 -4,-0.9 4,-1.0 -3,-0.4 -2,-0.2 0.802 103.8 57.1 -57.2 -30.4 31.6 46.5 58.8 81 1081 A F H 3X S+ 0 0 86 -4,-1.6 4,-2.4 1,-0.2 -1,-0.3 0.852 105.2 51.6 -66.3 -36.1 35.2 47.4 59.8 82 1082 A F H - 0 0 148 -2,-0.4 3,-1.3 -3,-0.2 4,-0.4 -0.943 55.0-122.2-126.8 150.0 33.6 52.3 79.6 96 1096 A E T 3 S+ 0 0 157 -2,-0.3 4,-0.5 1,-0.3 -2,-0.1 0.448 95.1 88.8 -63.8 -1.5 31.1 49.4 79.1 97 1097 A I T 3> S+ 0 0 87 1,-0.2 4,-1.9 2,-0.2 3,-0.5 0.822 82.3 53.9 -73.6 -34.9 29.4 51.4 76.3 98 1098 A L T <4 S+ 0 0 55 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.860 106.2 55.1 -62.9 -34.9 31.7 49.9 73.6 99 1099 A R T 4 S+ 0 0 144 -4,-0.4 3,-0.3 1,-0.2 -1,-0.2 0.633 106.1 51.7 -75.6 -14.6 30.6 46.5 74.9 100 1100 A V T >4 S+ 0 0 13 -3,-0.5 3,-0.9 -4,-0.5 -2,-0.2 0.887 98.2 65.0 -78.6 -43.7 27.0 47.6 74.3 101 1101 A L G >< S+ 0 0 56 -4,-1.9 3,-0.6 1,-0.3 -1,-0.2 0.248 74.1 92.6 -71.0 14.9 27.6 48.6 70.7 102 1102 A R G 3 + 0 0 48 -3,-0.3 3,-0.3 1,-0.2 -1,-0.3 0.262 69.2 75.2 -86.7 7.7 28.4 44.9 69.8 103 1103 A V G < S+ 0 0 2 -3,-0.9 3,-0.2 1,-0.2 -1,-0.2 0.047 72.0 83.0-104.3 21.7 24.7 44.6 68.9 104 1104 A L X + 0 0 43 -3,-0.6 3,-1.4 1,-0.2 -1,-0.2 0.456 66.6 85.0 -92.7 -8.6 25.4 46.5 65.6 105 1105 A R T 3 S+ 0 0 9 -3,-0.3 -1,-0.2 1,-0.3 -79,-0.1 0.231 81.4 63.2 -80.3 17.7 26.6 43.2 64.1 106 1106 A L T > S+ 0 0 8 -3,-0.2 3,-0.8 2,-0.1 -1,-0.3 0.476 87.2 66.6-110.6 -14.5 22.9 42.6 63.4 107 1107 A F T <> S+ 0 0 53 -3,-1.4 4,-0.7 1,-0.2 3,-0.2 0.222 83.1 81.1 -77.0 7.8 22.8 45.6 61.1 108 1108 A R H 3> S+ 0 0 4 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.098 75.1 70.5 -96.7 15.4 25.1 43.2 59.2 109 1109 A L H <4 S+ 0 0 45 -3,-0.8 7,-0.2 2,-0.2 -1,-0.2 0.511 98.9 48.1-100.6 -17.2 21.9 41.7 58.0 110 1110 A V H 4 S+ 0 0 5 -3,-0.2 3,-0.2 2,-0.1 -2,-0.2 0.783 115.0 43.5 -92.0 -35.2 21.5 44.8 55.9 111 1111 A T H < S+ 0 0 8 -4,-0.7 -2,-0.2 1,-0.2 -3,-0.1 0.926 114.8 49.5 -67.8 -45.0 25.1 44.7 54.6 112 1112 A A S < S+ 0 0 16 -4,-0.7 -1,-0.2 -94,-0.1 -93,-0.1 0.451 106.5 62.1 -80.8 -2.1 25.0 41.0 53.9 113 1113 A V > - 0 0 25 -3,-0.2 4,-1.8 -4,-0.1 3,-0.2 -0.990 63.8-155.7-128.1 130.5 21.7 41.0 52.0 114 1114 A P H > S+ 0 0 86 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.777 93.3 61.1 -77.1 -27.1 21.0 42.9 48.7 115 1115 A Q H 4 S+ 0 0 150 2,-0.2 4,-0.4 1,-0.2 -5,-0.1 0.764 111.5 40.3 -70.8 -28.3 17.2 43.2 49.2 116 1116 A X H >> S+ 0 0 38 -3,-0.2 4,-1.1 -7,-0.2 3,-1.0 0.821 110.2 59.3 -83.2 -38.6 17.9 45.2 52.4 117 1117 A R H 3X S+ 0 0 91 -4,-1.8 4,-1.0 1,-0.2 -2,-0.2 0.784 94.3 68.8 -53.2 -32.7 20.7 47.0 50.6 118 1118 A K H 3X S+ 0 0 146 -4,-1.5 4,-1.2 1,-0.2 -1,-0.2 0.867 101.7 42.9 -56.1 -41.0 18.1 48.1 48.1 119 1119 A I H <> S+ 0 0 9 -3,-1.0 4,-2.5 -4,-0.4 5,-0.3 0.861 103.7 62.6 -77.5 -39.1 16.4 50.4 50.6 120 1120 A V H X S+ 0 0 35 -4,-1.1 4,-1.0 1,-0.2 -1,-0.2 0.735 105.8 47.5 -65.5 -27.6 19.4 52.0 52.3 121 1121 A S H X S+ 0 0 64 -4,-1.0 4,-2.0 2,-0.1 -1,-0.2 0.974 114.5 43.8 -72.2 -59.9 20.5 53.6 49.0 122 1122 A A H < S+ 0 0 61 -4,-1.2 -2,-0.2 1,-0.2 -3,-0.1 0.814 117.2 45.4 -54.3 -40.4 17.1 55.1 48.0 123 1123 A L H >< S+ 0 0 19 -4,-2.5 3,-0.7 1,-0.2 4,-0.2 0.867 115.6 42.5 -76.3 -42.4 16.2 56.4 51.5 124 1124 A I H >< S+ 0 0 98 -4,-1.0 3,-1.0 -5,-0.3 -2,-0.2 0.713 100.2 70.0 -83.0 -22.3 19.5 58.0 52.5 125 1125 A S T 3< S+ 0 0 86 -4,-2.0 -1,-0.2 1,-0.2 4,-0.2 0.316 93.4 64.2 -73.4 9.2 20.0 59.6 49.0 126 1126 A V T <> S+ 0 0 38 -3,-0.7 4,-0.6 -5,-0.1 3,-0.4 0.680 82.2 76.0-100.0 -28.1 17.1 61.8 50.0 127 1127 A I H X> S+ 0 0 82 -3,-1.0 3,-2.0 -4,-0.2 4,-1.0 0.921 90.2 54.0 -53.0 -53.0 18.9 63.5 53.0 128 1128 A P H >4 S+ 0 0 84 0, 0.0 3,-0.7 0, 0.0 4,-0.2 0.857 105.7 53.1 -51.8 -41.1 21.1 65.9 50.8 129 1129 A G H 34 S+ 0 0 57 -3,-0.4 3,-0.3 1,-0.2 -2,-0.2 0.591 103.5 57.8 -74.4 -10.2 18.1 67.3 49.0 130 1130 A X H XX S+ 0 0 17 -3,-2.0 3,-2.1 -4,-0.6 4,-1.0 0.724 79.3 85.7 -92.6 -24.4 16.3 68.2 52.2 131 1131 A L H S+ 0 0 44 -3,-2.1 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45.6 339 1119 B I H X S+ 0 0 105 -4,-0.9 4,-0.9 2,-0.3 -2,-0.2 0.908 110.5 49.4 -73.7 -40.7 -12.4 49.3 48.0 340 1120 B V H X S+ 0 0 34 -4,-3.0 4,-1.9 2,-0.2 3,-0.3 0.882 110.2 53.4 -58.3 -38.9 -11.0 46.8 50.4 341 1121 B S H X S+ 0 0 60 -4,-1.8 4,-1.1 -5,-0.3 -2,-0.3 0.921 111.2 44.6 -59.3 -44.6 -9.4 45.3 47.2 342 1122 B A H < S+ 0 0 52 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.577 109.4 60.4 -74.0 -12.6 -8.0 48.9 46.6 343 1123 B L H >< S+ 0 0 113 -4,-0.9 3,-0.6 -3,-0.3 4,-0.3 0.878 110.2 35.4 -82.6 -43.0 -7.0 49.1 50.3 344 1124 B I H 3< S+ 0 0 110 -4,-1.9 3,-0.5 1,-0.2 -2,-0.2 0.714 99.0 81.4 -83.9 -19.7 -4.6 46.1 50.5 345 1125 B S T 3< S+ 0 0 80 -4,-1.1 -1,-0.2 -5,-0.3 -2,-0.1 0.466 85.3 65.5 -67.2 0.9 -3.3 46.7 46.9 346 1126 B V S X S+ 0 0 49 -3,-0.6 3,-3.2 2,-0.1 -1,-0.2 0.932 84.3 64.8 -85.3 -54.1 -1.1 49.4 48.4 347 1127 B I G >> S+ 0 0 75 -3,-0.5 3,-3.0 -4,-0.3 4,-0.9 0.713 85.5 70.4 -54.6 -32.2 1.3 47.4 50.7 348 1128 B P G 34 S+ 0 0 96 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 0.786 106.3 45.4 -52.9 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56.4 -80.6 -32.9 17.6 49.6 74.7 369 1149 B T H <<5S+ 0 0 0 -3,-1.5 -2,-0.2 -4,-1.3 -3,-0.1 0.758 116.5 31.1 -74.6 -23.8 17.1 46.3 76.5 370 1150 B Q H <5S+ 0 0 74 -4,-1.3 -1,-0.2 3,-0.1 -2,-0.1 0.478 124.3 40.7-118.5 -5.8 20.7 45.9 77.9 371 1151 B L T <5S+ 0 0 55 -4,-0.5 3,-0.3 -5,-0.3 4,-0.2 0.794 129.3 18.6 -99.8 -71.2 21.8 49.5 78.4 372 1152 B F T > 5S+ 0 0 4 -5,-0.4 3,-2.5 -4,-0.4 4,-0.3 0.998 114.8 62.1 -61.1 -77.8 18.7 51.2 79.9 373 1153 B G T 3 + 0 0 24 -3,-0.4 4,-1.4 -4,-0.3 -1,-0.2 -0.747 65.4 172.0-140.9 90.2 14.5 50.7 84.0 377 1157 B P H > + 0 0 22 0, 0.0 4,-2.5 0, 0.0 3,-0.4 0.997 69.3 38.9 -68.9 -71.6 12.4 47.6 84.3 378 1158 B E H 4 S+ 0 0 104 217,-0.3 4,-0.1 1,-0.2 -5,-0.0 0.787 121.4 44.0 -52.7 -34.3 8.9 48.2 82.9 379 1159 B W H 4 S+ 0 0 84 1,-0.1 10,-0.3 2,-0.1 -1,-0.2 0.802 135.5 1.1 -89.4 -35.4 10.1 50.3 79.9 380 1160 B F H < S+ 0 0 0 -4,-1.4 -7,-0.4 -3,-0.4 -2,-0.2 0.149 91.0 109.5-143.7 26.9 13.1 48.4 78.6 381 1161 B G S < S+ 0 0 20 -4,-2.5 2,-0.1 -8,-0.1 -3,-0.1 0.979 83.2 33.9 -62.6 -56.4 13.7 45.2 80.6 382 1162 B T S > S- 0 0 76 -5,-0.3 4,-1.1 -4,-0.1 -9,-0.1 -0.398 82.1-118.1 -98.1 168.2 12.6 42.7 77.9 383 1163 B L H > S+ 0 0 38 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.810 117.0 49.4 -77.0 -30.0 13.0 42.8 74.1 384 1164 B G H > S+ 0 0 50 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.907 108.1 54.9 -71.3 -42.0 9.2 42.8 73.6 385 1165 B E H > S+ 0 0 63 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.783 105.9 51.8 -63.2 -30.1 8.9 45.6 76.1 386 1166 B S H X S+ 0 0 0 -4,-1.1 4,-3.5 2,-0.2 5,-0.3 0.947 109.8 47.3 -70.4 -51.0 11.4 47.7 74.1 387 1167 B F H X S+ 0 0 53 -4,-1.7 4,-2.1 1,-0.2 5,-0.3 0.948 110.8 55.1 -49.4 -47.1 9.5 47.3 70.8 388 1168 B Y H X S+ 0 0 164 -4,-3.0 4,-1.0 1,-0.2 -1,-0.2 0.929 114.2 39.5 -50.0 -46.0 6.5 48.1 73.0 389 1169 B T H X S+ 0 0 4 -4,-1.7 4,-2.0 -10,-0.3 -2,-0.2 0.796 112.7 53.7 -78.0 -32.7 8.2 51.4 74.0 390 1170 B L H X S+ 0 0 0 -4,-3.5 4,-0.7 2,-0.2 -1,-0.2 0.756 107.8 50.4 -79.3 -22.9 9.8 52.3 70.6 391 1171 B F H X S+ 0 0 114 -4,-2.1 4,-3.2 -5,-0.3 -1,-0.2 0.817 109.7 52.6 -75.4 -33.8 6.4 52.1 68.8 392 1172 B Q H X>S+ 0 0 40 -4,-1.0 5,-2.3 -5,-0.3 4,-0.6 0.880 111.4 44.4 -68.5 -40.7 5.1 54.3 71.6 393 1173 B V H <5S+ 0 0 0 -4,-2.0 -1,-0.2 3,-0.2 -2,-0.2 0.745 111.7 56.5 -73.2 -22.5 7.9 56.8 70.9 394 1174 B X H <5S+ 0 0 53 -4,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.936 109.3 41.9 -74.8 -46.9 7.1 56.2 67.2 395 1175 B T H <5S- 0 0 81 -4,-3.2 -1,-0.2 2,-0.1 -2,-0.2 0.706 110.0-134.0 -64.9 -16.1 3.5 57.3 67.7 396 1176 B L T <5 + 0 0 46 -4,-0.6 2,-0.6 1,-0.2 3,-0.3 0.856 45.3 164.7 58.5 37.1 5.1 60.0 69.8 397 1177 B E S S+ 0 0 34 -2,-0.6 4,-2.0 1,-0.1 5,-0.4 0.721 98.4 163.3 50.4 23.4 3.7 60.8 75.7 399 1179 B W T 4> + 0 0 0 -3,-0.3 5,-1.0 -7,-0.2 -2,-0.1 0.633 65.3 17.6 -51.3 -34.7 7.0 60.4 73.9 400 1180 B S T 4>S+ 0 0 0 3,-0.2 5,-2.2 -4,-0.2 -1,-0.2 0.700 126.0 47.3-113.4 -34.3 9.2 62.7 76.0 401 1181 B X T 45S+ 0 0 68 1,-0.2 -2,-0.2 3,-0.1 -3,-0.1 0.928 121.1 39.2 -74.5 -47.8 7.4 63.4 79.3 402 1182 B G T <5S+ 0 0 23 -4,-2.0 -1,-0.2 3,-0.1 -3,-0.2 0.492 135.5 8.7 -76.3 -5.7 6.7 59.6 79.8 403 1183 B I T >5S+ 0 0 1 -5,-0.4 4,-1.8 -10,-0.0 -3,-0.2 0.489 119.8 39.2-137.0 -77.7 10.1 58.3 78.5 404 1184 B V H >X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 3,-1.4 0.906 109.8 50.7 -74.0 -42.8 15.3 58.4 81.5 408 1188 B X H 3< S+ 0 0 44 -4,-3.5 -1,-0.2 1,-0.3 -3,-0.2 0.793 95.7 70.1 -68.2 -27.4 17.6 61.5 81.1 409 1189 B E T 3< S+ 0 0 77 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.768 116.2 25.0 -61.3 -22.4 17.1 62.1 84.9 410 1190 B V T <4 S+ 0 0 43 -3,-1.4 -2,-0.2 -4,-0.4 -3,-0.1 0.812 136.7 25.1-100.0 -74.3 19.3 58.9 85.3 411 1191 B Y S >< S- 0 0 54 -4,-1.9 3,-1.8 1,-0.1 2,-0.5 -0.822 75.0-160.0 -95.8 103.1 21.5 58.5 82.1 412 1192 B P T 3 S+ 0 0 83 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.158 80.4 65.8 -78.6 25.8 21.6 62.1 80.9 413 1193 B Y T >> + 0 0 170 -2,-0.5 3,-4.4 -6,-0.2 4,-0.8 0.487 60.6 105.7-115.0 -10.2 22.6 61.0 77.3 414 1194 B A H <> S+ 0 0 2 -3,-1.8 4,-3.1 1,-0.3 5,-0.2 0.550 70.6 72.1 -54.9 -10.1 19.4 59.2 76.3 415 1195 B W H 3> S+ 0 0 108 2,-0.2 4,-1.1 1,-0.2 -1,-0.3 0.659 97.8 47.4 -74.9 -22.2 18.7 62.3 74.1 416 1196 B V H <4 S+ 0 0 70 -3,-4.4 -2,-0.2 3,-0.2 -1,-0.2 0.682 114.0 49.2 -86.7 -22.8 21.5 61.1 71.9 417 1197 B F H X S+ 0 0 28 -4,-0.8 4,-0.8 3,-0.1 -2,-0.2 0.974 125.5 24.5 -69.6 -58.8 19.8 57.7 72.0 418 1198 B F H X S+ 0 0 0 -4,-3.1 4,-2.7 2,-0.2 -3,-0.2 0.730 112.5 63.3 -88.7 -27.4 16.3 58.8 71.2 419 1199 B I H X S+ 0 0 28 -4,-1.1 4,-2.0 -5,-0.2 -3,-0.2 0.984 110.1 39.7 -61.7 -57.1 16.7 62.1 69.3 420 1200 B P H > S+ 0 0 57 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.843 113.7 57.2 -62.4 -31.5 18.6 60.6 66.3 421 1201 B F H >X S+ 0 0 1 -4,-0.8 4,-2.5 2,-0.2 3,-0.5 0.999 109.0 44.4 -53.5 -64.7 16.2 57.6 66.5 422 1202 B I H 3X S+ 0 0 10 -4,-2.7 4,-1.3 1,-0.2 5,-0.4 0.775 111.7 55.4 -49.7 -35.1 13.2 60.0 66.1 423 1203 B F H 3X S+ 0 0 121 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.939 113.2 38.4 -63.7 -50.3 15.1 61.8 63.3 424 1204 B V H X S+ 0 0 4 -4,-2.5 3,-1.4 -5,-0.2 4,-0.8 1.000 114.1 37.4 -63.0 -73.3 12.2 57.0 61.9 426 1206 B T H >X S+ 0 0 54 -4,-1.3 3,-2.4 1,-0.3 4,-2.1 0.913 110.3 64.8 -41.3 -53.4 9.9 60.0 60.9 427 1207 B F H 3X S+ 0 0 24 -4,-1.5 4,-1.0 -5,-0.4 -1,-0.3 0.862 106.9 42.2 -37.7 -46.4 12.3 60.6 58.1 428 1208 B V H << S+ 0 0 10 -3,-1.4 -1,-0.3 -4,-1.3 -2,-0.2 0.523 109.7 55.8 -88.9 -7.1 11.3 57.2 56.7 429 1209 B X H S+ 0 0 14 -3,-0.2 4,-1.0 2,-0.1 3,-0.2 0.828 103.2 48.3 -89.6 -46.5 6.6 56.2 52.4 433 1213 B V H >< S+ 0 0 76 -4,-0.9 3,-1.5 1,-0.2 4,-0.4 0.966 110.3 51.5 -54.0 -56.5 3.6 58.5 51.8 434 1214 B V T >X S+ 0 0 12 -4,-1.2 4,-2.3 1,-0.3 3,-0.7 0.772 104.5 60.3 -52.4 -29.4 5.4 60.3 48.9 435 1215 B A H 3> S+ 0 0 31 1,-0.2 4,-1.3 -3,-0.2 -1,-0.3 0.788 103.8 47.8 -70.9 -30.6 6.0 56.8 47.4 436 1216 B I H << S+ 0 0 66 -3,-1.5 -1,-0.2 -4,-1.0 -2,-0.2 0.370 113.0 50.9 -91.6 2.3 2.2 56.0 47.2 437 1217 B I H <4 S+ 0 0 94 -3,-0.7 -2,-0.2 -4,-0.4 -3,-0.1 0.776 110.7 44.5-102.1 -43.8 1.7 59.5 45.6 438 1218 B V H < 0 0 106 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.1 0.987 360.0 360.0 -56.8 -59.9 4.3 59.2 42.8 439 1219 B D < 0 0 158 -4,-1.3 -1,-0.2 -5,-0.2 -3,-0.1 0.483 360.0 360.0 -71.6 360.0 3.2 55.6 42.0 440 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 441 1001 C X > 0 0 159 0, 0.0 4,-1.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 9.1 48.3 90.7 131.9 442 1002 C Y H > + 0 0 145 2,-0.2 4,-1.7 1,-0.2 3,-0.1 0.940 360.0 36.9 -72.9 -51.4 45.8 87.9 133.0 443 1003 C L H > S+ 0 0 141 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.808 115.0 58.2 -69.4 -33.1 43.5 90.1 135.1 444 1004 C R H 4 S+ 0 0 189 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.820 112.7 38.0 -63.9 -36.6 43.9 93.0 132.7 445 1005 C I H >< S+ 0 0 29 -4,-1.2 3,-1.6 2,-0.1 4,-0.4 0.797 105.0 65.7 -88.6 -33.6 42.6 90.9 129.7 446 1006 C T H >X S+ 0 0 17 -4,-1.7 4,-1.4 1,-0.3 3,-1.4 0.840 95.2 60.5 -58.5 -37.2 39.8 88.9 131.5 447 1007 C N T 3< S+ 0 0 95 -4,-1.0 -1,-0.3 1,-0.3 4,-0.2 0.569 96.0 60.2 -71.1 -10.5 37.9 92.2 132.2 448 1008 C I T <4 S+ 0 0 89 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.579 116.8 32.7 -87.5 -11.5 37.6 92.8 128.4 449 1009 C V T <4 S+ 0 0 11 -3,-1.4 6,-0.4 -4,-0.4 5,-0.3 0.819 114.6 45.8-103.7 -78.7 35.7 89.5 128.1 450 1010 C E S < S+ 0 0 137 -4,-1.4 -3,-0.1 4,-0.1 -2,-0.1 0.585 91.0 107.5 -45.9 -19.1 33.5 88.5 131.1 451 1011 C S S >> S- 0 0 41 -5,-0.3 4,-1.1 -4,-0.2 3,-0.5 -0.350 83.0-118.2 -67.7 147.1 32.2 92.1 131.2 452 1012 C S H 3> S+ 0 0 91 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.790 109.2 63.4 -58.7 -32.8 28.6 92.7 130.0 453 1013 C F H 3> S+ 0 0 141 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.930 96.9 54.6 -57.6 -51.6 29.7 94.9 127.1 454 1014 C F H X> S+ 0 0 20 -3,-0.5 4,-1.7 -5,-0.3 3,-1.3 0.940 111.5 46.5 -46.6 -54.4 31.6 92.2 125.3 455 1015 C T H 3X S+ 0 0 50 -4,-1.1 4,-1.9 -6,-0.4 -1,-0.2 0.892 112.1 50.1 -51.5 -47.4 28.4 90.1 125.4 456 1016 C K H 3< S+ 0 0 157 -4,-2.3 -1,-0.3 1,-0.2 4,-0.3 0.560 108.0 56.0 -74.0 -8.8 26.4 93.1 124.2 457 1017 C F H X S+ 0 0 4 -4,-1.7 4,-2.6 2,-0.2 3,-1.5 0.964 113.4 47.3 -68.0 -53.8 28.6 90.1 119.9 459 1019 C I H 3X S+ 0 0 49 -4,-1.9 4,-1.2 1,-0.3 5,-0.2 0.768 107.7 60.3 -59.4 -27.8 24.8 90.0 120.0 460 1020 C Y H 34 S+ 0 0 149 -4,-0.3 4,-0.5 -5,-0.2 -1,-0.3 0.787 111.8 38.5 -64.4 -31.9 25.1 93.5 118.4 461 1021 C L H S+ 0 0 79 -4,-0.5 4,-1.1 -5,-0.2 -1,-0.2 0.849 109.2 51.7 -68.8 -36.7 23.2 92.7 112.1 465 1025 C N H X S+ 0 0 0 -4,-2.8 4,-1.1 2,-0.2 -2,-0.2 0.780 106.1 57.5 -67.4 -29.8 25.0 89.9 110.3 466 1026 C G H >X S+ 0 0 7 -4,-1.9 4,-2.3 -5,-0.2 3,-0.9 0.980 104.5 46.2 -64.6 -58.6 21.6 88.1 109.9 467 1027 C I H 3< S+ 0 0 111 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.770 115.2 48.3 -60.5 -29.5 19.7 90.9 108.0 468 1028 C T H 3< S+ 0 0 24 -4,-1.1 4,-0.4 2,-0.2 -1,-0.3 0.695 115.2 43.4 -84.5 -22.0 22.7 91.4 105.6 469 1029 C X H << S+ 0 0 7 -4,-1.1 -2,-0.2 -3,-0.9 -1,-0.2 0.633 107.0 62.5 -90.3 -22.3 23.1 87.7 105.0 470 1030 C G S < S+ 0 0 18 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.364 105.4 47.4 -80.2 1.8 19.3 87.5 104.6 471 1031 C L S > S+ 0 0 70 -5,-0.2 3,-3.0 -3,-0.1 6,-0.3 0.555 84.1 85.5-112.8 -20.2 19.7 89.9 101.7 472 1032 C E T 3 S+ 0 0 45 -4,-0.4 -2,-0.1 1,-0.3 -3,-0.1 0.576 78.3 77.4 -54.7 -8.2 22.5 87.9 99.9 473 1033 C T T 3 S+ 0 0 35 -4,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.777 84.1 82.7 -66.9 -30.6 19.5 86.1 98.6 474 1034 C S < - 0 0 47 -3,-3.0 -3,-0.1 1,-0.1 342,-0.0 -0.070 61.3-156.6 -80.0 168.4 18.8 89.0 96.1 475 1035 C K S S+ 0 0 167 2,-0.1 -1,-0.1 3,-0.1 7,-0.1 0.323 102.5 53.7-114.5 -6.2 20.1 90.0 92.7 476 1036 C T S >> S+ 0 0 102 2,-0.1 3,-0.8 -5,-0.1 4,-0.8 0.859 112.9 39.6 -86.1 -47.7 19.1 93.6 93.5 477 1037 C F H 3> S+ 0 0 40 -6,-0.3 4,-1.3 1,-0.2 -5,-0.1 0.726 114.2 56.4 -75.0 -20.7 20.9 93.8 96.9 478 1038 C X H 34 S+ 0 0 56 1,-0.2 -1,-0.2 -7,-0.2 -2,-0.1 0.480 107.9 47.6 -89.5 -2.7 23.9 91.9 95.4 479 1039 C Q H <4 S+ 0 0 142 -3,-0.8 -2,-0.2 3,-0.1 -1,-0.2 0.526 124.1 27.7-110.7 -11.4 24.3 94.4 92.5 480 1040 C S H < S+ 0 0 83 -4,-0.8 3,-0.2 2,-0.0 4,-0.2 0.698 138.6 24.3-111.7 -40.0 24.2 97.7 94.6 481 1041 C F S X S+ 0 0 91 -4,-1.3 4,-1.3 -5,-0.3 5,-0.2 0.033 87.0 116.9-114.6 22.3 25.5 96.5 97.9 482 1042 C G H > S+ 0 0 15 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.857 86.6 33.8 -56.7 -41.5 27.4 93.5 96.5 483 1043 C V H > S+ 0 0 101 2,-0.2 4,-2.2 -3,-0.2 5,-0.4 0.832 111.2 62.8 -84.0 -37.2 30.8 94.9 97.6 484 1044 C Y H 4 S+ 0 0 174 -4,-0.2 4,-0.2 1,-0.2 -2,-0.2 0.739 116.3 33.7 -55.1 -26.5 29.3 96.5 100.8 485 1045 C T H X S+ 0 0 2 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.859 110.5 59.6 -97.3 -51.2 28.5 93.0 101.9 486 1046 C T H X S+ 0 0 95 -4,-1.9 4,-0.9 1,-0.3 -2,-0.2 0.865 115.6 38.1 -45.7 -45.6 31.4 91.0 100.4 487 1047 C L H X S+ 0 0 105 -4,-2.2 4,-2.4 2,-0.2 -1,-0.3 0.821 107.5 64.9 -76.4 -33.2 33.8 93.1 102.5 488 1048 C F H > S+ 0 0 46 -5,-0.4 4,-2.3 -4,-0.2 5,-0.2 0.868 97.4 57.1 -59.1 -38.5 31.4 93.1 105.5 489 1049 C N H X S+ 0 0 29 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.962 108.7 45.8 -48.8 -57.2 31.9 89.4 105.7 490 1050 C Q H X S+ 0 0 115 -4,-0.9 4,-3.0 2,-0.2 -2,-0.2 0.881 110.6 51.8 -56.9 -47.6 35.7 89.9 106.1 491 1051 C I H X S+ 0 0 100 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.930 115.0 42.5 -58.2 -48.1 35.4 92.7 108.7 492 1052 C V H X S+ 0 0 1 -4,-2.3 4,-2.8 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H X S+ 0 0 129 -4,-2.2 4,-3.7 -5,-0.2 -2,-0.2 0.933 106.8 40.5 -51.6 -66.0 1.5 50.0 113.0 644 1204 C V H X S+ 0 0 66 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.740 116.5 51.3 -68.2 -24.1 4.4 49.4 115.4 645 1205 C V H X S+ 0 0 0 -4,-1.2 4,-3.4 2,-0.2 -1,-0.2 0.945 116.2 38.5 -74.8 -51.2 6.1 52.7 114.4 646 1206 C T H X S+ 0 0 59 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.903 116.5 54.6 -61.7 -40.1 3.0 54.9 114.9 647 1207 C F H X S+ 0 0 123 -4,-3.7 4,-1.8 -5,-0.3 -2,-0.2 0.949 114.9 38.4 -56.0 -49.1 2.3 52.7 118.0 648 1208 C V H X S+ 0 0 23 -4,-2.1 4,-4.2 2,-0.2 5,-0.2 0.837 109.1 61.7 -73.4 -31.6 5.8 53.5 119.3 649 1209 C X H X S+ 0 0 58 -4,-3.4 4,-1.6 2,-0.2 -1,-0.2 0.901 105.8 49.4 -54.1 -40.8 5.4 57.1 118.0 650 1210 C I H < S+ 0 0 120 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.948 115.0 42.8 -59.9 -52.6 2.5 57.1 120.5 651 1211 C N H < S+ 0 0 121 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.902 108.9 56.6 -59.6 -47.7 4.8 55.7 123.2 652 1212 C L H < 0 0 29 -4,-4.2 -1,-0.2 1,-0.2 -2,-0.2 0.863 360.0 360.0 -55.8 -41.2 7.8 57.9 122.5 653 1213 C V < 0 0 101 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.966 360.0 360.0 -75.5 360.0 5.6 61.1 122.9 654 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 655 1001 D X > 0 0 195 0, 0.0 4,-1.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -12.3 -26.9 109.6 131.7 656 1002 D Y T 4 + 0 0 205 1,-0.2 4,-0.3 2,-0.1 0, 0.0 0.886 360.0 3.7 -52.8 -45.3 -23.7 108.8 133.4 657 1003 D L T > S+ 0 0 105 2,-0.1 4,-0.9 3,-0.1 -1,-0.2 0.079 108.6 89.8-133.1 24.1 -25.1 105.4 134.5 658 1004 D R T 4 S+ 0 0 201 2,-0.2 4,-0.4 3,-0.1 -2,-0.1 0.776 96.2 49.1 -76.5 -34.5 -28.5 105.3 132.8 659 1005 D I T >X S+ 0 0 28 -4,-1.0 3,-2.6 1,-0.2 4,-1.5 0.981 104.5 58.1 -58.7 -60.6 -26.4 103.8 130.0 660 1006 D T H 3> S+ 0 0 34 -4,-0.3 4,-1.7 1,-0.3 5,-0.4 0.753 93.9 65.8 -40.9 -43.7 -24.8 101.3 132.4 661 1007 D N H 3< S+ 0 0 132 -4,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.710 110.0 37.7 -60.3 -24.2 -28.2 99.8 133.5 662 1008 D I H <4 S+ 0 0 87 -3,-2.6 3,-0.5 -4,-0.4 6,-0.4 0.842 112.4 63.2 -83.4 -43.1 -28.6 98.5 129.9 663 1009 D V H < S+ 0 0 17 -4,-1.5 6,-0.3 1,-0.2 -2,-0.2 0.891 109.8 28.1 -56.3 -64.1 -24.9 97.6 129.6 664 1010 D E S < S+ 0 0 177 -4,-1.7 -1,-0.2 4,-0.1 -3,-0.1 0.551 94.6 122.9 -80.2 -5.2 -24.2 94.8 132.1 665 1011 D S S >> S- 0 0 36 -3,-0.5 4,-1.1 -5,-0.4 3,-0.5 -0.180 70.9-128.7 -59.7 144.6 -27.8 93.6 132.1 666 1012 D S H 3> S+ 0 0 107 1,-0.2 4,-1.1 2,-0.2 5,-0.1 0.812 113.0 61.0 -62.2 -29.5 -28.5 89.9 131.2 667 1013 D F H 3> S+ 0 0 157 3,-0.1 4,-1.9 2,-0.1 -1,-0.2 0.900 101.7 54.9 -55.2 -44.0 -31.0 91.4 128.8 668 1014 D F H <> S+ 0 0 17 -3,-0.5 4,-1.4 -6,-0.4 3,-0.5 0.972 110.8 34.5 -61.4 -73.1 -28.1 93.2 127.0 669 1015 D T H X S+ 0 0 54 -4,-1.1 4,-3.3 -6,-0.3 -1,-0.2 0.735 114.6 61.0 -60.8 -28.1 -25.5 90.6 126.0 670 1016 D K H X S+ 0 0 156 -4,-1.1 4,-1.2 -5,-0.3 -1,-0.2 0.941 105.1 45.6 -64.1 -48.3 -28.3 88.0 125.4 671 1017 D F H < S+ 0 0 94 -4,-1.9 4,-0.5 -3,-0.5 -2,-0.2 0.779 115.1 51.3 -63.5 -27.5 -29.9 90.1 122.7 672 1018 D I H >X S+ 0 0 9 -4,-1.4 4,-2.1 2,-0.2 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3X S+ 0 0 16 -4,-0.8 4,-1.2 1,-0.3 -1,-0.2 0.693 102.6 66.3 -64.6 -19.1 -27.2 84.4 107.3 683 1029 D X H 3< S+ 0 0 22 -4,-1.1 -1,-0.3 2,-0.2 -2,-0.2 0.859 102.8 44.3 -65.5 -41.0 -23.4 84.8 107.0 684 1030 D G H XX S+ 0 0 46 -3,-1.0 3,-2.0 -4,-0.9 4,-0.6 0.913 107.8 59.8 -67.4 -44.0 -23.3 81.3 105.5 685 1031 D L H 3< S+ 0 0 67 -4,-1.8 3,-0.2 1,-0.3 -2,-0.2 0.795 88.1 73.2 -51.7 -35.8 -26.3 82.2 103.3 686 1032 D E T 3< S+ 0 0 33 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.687 92.5 60.0 -54.5 -19.9 -24.3 85.1 101.7 687 1033 D T T <4 S+ 0 0 126 -3,-2.0 -1,-0.2 -4,-0.2 -2,-0.2 0.960 81.7 86.1 -75.2 -55.7 -22.4 82.4 99.9 688 1034 D S X - 0 0 62 -4,-0.6 4,-0.6 -3,-0.2 0, 0.0 -0.203 64.8-152.2 -55.6 135.6 -25.2 80.7 97.9 689 1035 D K H >> S+ 0 0 160 2,-0.2 3,-0.9 1,-0.2 4,-0.9 0.920 91.3 55.9 -78.2 -47.5 -25.8 82.4 94.5 690 1036 D T H 3> S+ 0 0 105 1,-0.3 4,-0.6 2,-0.2 5,-0.3 0.735 111.3 49.6 -58.7 -24.3 -29.5 81.5 94.0 691 1037 D F H 34 S+ 0 0 42 -6,-0.2 -1,-0.3 1,-0.2 4,-0.2 0.752 106.4 56.1 -79.5 -30.1 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0.906 112.2 56.2 -62.4 -44.1 -29.3 95.9 104.0 702 1048 D F H 3X S+ 0 0 59 -4,-1.9 4,-1.6 1,-0.3 3,-0.2 0.791 100.0 59.8 -61.6 -29.3 -29.6 93.7 107.1 703 1049 D N H 3X S+ 0 0 11 -4,-2.2 4,-1.9 1,-0.2 -1,-0.3 0.789 98.1 57.9 -69.4 -28.9 -25.8 93.9 107.5 704 1050 D Q H X S+ 0 0 66 -4,-1.3 4,-2.0 2,-0.2 3,-0.8 0.929 107.9 54.0 -74.4 -48.8 -24.7 100.0 113.3 709 1055 D I H 3X S+ 0 0 61 -4,-2.1 4,-2.3 1,-0.3 3,-0.2 0.931 110.9 46.8 -50.0 -50.9 -26.1 98.5 116.5 710 1056 D F H 3X S+ 0 0 8 -4,-1.8 4,-2.4 2,-0.2 -1,-0.3 0.663 104.2 61.2 -71.3 -18.8 -22.6 97.3 117.5 711 1057 D T H X S+ 0 0 43 -4,-1.4 3,-1.5 -5,-0.2 4,-1.3 0.946 112.4 49.1 -84.9 -62.6 -19.0 99.8 126.5 718 1064 D I H 3< S+ 0 0 38 -4,-2.4 7,-0.2 1,-0.3 -2,-0.2 0.819 107.1 56.5 -45.8 -44.1 -16.1 102.2 126.2 719 1065 D Y T 3< S+ 0 0 144 -4,-2.0 3,-0.3 1,-0.2 -1,-0.3 0.763 103.9 54.3 -66.5 -27.0 -18.0 105.1 127.9 720 1066 D V T <4 S+ 0 0 54 -3,-1.5 2,-0.4 -4,-0.3 -1,-0.2 0.981 127.9 8.8 -66.8 -59.5 -18.6 103.1 131.0 721 1067 D H X + 0 0 86 -4,-1.3 4,-0.7 1,-0.2 -1,-0.3 -0.902 68.1 169.5-133.3 101.2 -15.0 102.1 131.7 722 1068 D R H >> S+ 0 0 158 -2,-0.4 4,-1.8 -3,-0.3 3,-0.9 0.996 76.3 38.7 -76.7 -71.3 -12.3 103.8 129.6 723 1069 D I H 34 S+ 0 0 135 1,-0.3 4,-0.3 2,-0.2 -1,-0.1 0.827 120.5 48.7 -51.5 -37.6 -8.9 102.9 131.2 724 1070 D S H 3> S+ 0 0 73 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.767 107.0 55.2 -75.3 -28.0 -10.0 99.4 132.0 725 1071 D F H << S+ 0 0 2 -3,-0.9 7,-0.3 -4,-0.7 6,-0.2 0.900 105.9 49.2 -73.4 -45.2 -11.4 98.7 128.5 726 1072 D F T < S+ 0 0 117 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.563 115.4 47.6 -69.6 -9.9 -8.2 99.5 126.5 727 1073 D K T 4 S+ 0 0 159 -4,-0.3 -2,-0.2 -5,-0.2 -1,-0.2 0.689 88.9 90.5-102.6 -28.7 -6.4 97.2 129.0 728 1074 D D S >X S- 0 0 65 -4,-1.3 4,-1.8 1,-0.1 3,-0.7 -0.629 70.8-145.7 -72.9 119.1 -8.7 94.2 128.9 729 1075 D P T 34 S+ 0 0 86 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.821 94.9 53.8 -54.1 -35.9 -7.5 91.8 126.1 730 1076 D W T 34 S+ 0 0 46 1,-0.2 4,-0.5 2,-0.2 3,-0.2 0.773 106.9 48.0 -76.7 -31.4 -11.1 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