==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 21-NOV-11 3UR3 . COMPND 2 MOLECULE: CMR2DHD; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR A.I.COCOZAKI,N.F.RAMIA,Y.SHAO,C.R.HALE,R.M.TERNS,M.P.TERNS,H . 548 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25974.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 420 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 11.3 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 26 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 233 42.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 1 4 2 1 0 2 0 0 1 0 2 0 3 2 1 0 1 0 0 0 0 1 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 2 2 0 0 1 0 3 0 2 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 . 1 0 1 0 0 0 1 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 1 216 C V 0 0 132 0, 0.0 4,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.5 0.7 55.4 -15.4 2 217 C K - 0 0 103 90,-0.1 91,-1.3 2,-0.1 92,-0.4 0.974 360.0 -33.2 57.4 61.6 -1.0 57.1 -18.4 3 218 C D S S- 0 0 97 89,-0.2 90,-1.0 1,-0.1 88,-0.1 0.998 88.1-129.3 56.5 69.2 -4.4 57.2 -16.5 4 219 C P E -A 92 0A 49 0, 0.0 156,-2.1 0, 0.0 2,-0.4 -0.237 34.4-179.5 -53.9 126.8 -3.8 53.9 -14.6 5 220 C T E -AB 91 159A 2 86,-2.5 86,-2.6 154,-0.2 2,-0.3 -0.995 25.9-127.7-137.7 132.6 -6.8 51.6 -15.0 6 221 C L E -AB 90 158A 0 152,-2.4 152,-2.1 -2,-0.4 2,-0.4 -0.611 27.0-165.4 -81.0 134.8 -7.6 48.2 -13.6 7 222 C L E -AB 89 157A 0 82,-2.5 82,-2.0 -2,-0.3 2,-0.4 -0.959 5.2-162.5-126.8 140.4 -8.6 45.6 -16.2 8 223 C R E -AB 88 156A 10 148,-2.9 148,-2.4 -2,-0.4 2,-0.4 -0.986 0.7-165.5-129.9 129.6 -10.2 42.2 -15.6 9 224 C I E +AB 87 155A 1 78,-2.4 78,-2.4 -2,-0.4 2,-0.4 -0.956 7.6 178.3-114.9 130.1 -10.4 39.3 -18.1 10 225 C K E -AB 86 154A 40 144,-1.9 144,-2.8 -2,-0.4 2,-0.5 -0.985 6.8-168.8-132.6 121.3 -12.7 36.3 -17.6 11 226 C I E + B 0 153A 0 74,-2.7 142,-0.2 -2,-0.4 27,-0.1 -0.951 15.4 170.7-110.0 121.7 -12.9 33.5 -20.1 12 227 C V E - B 0 152A 31 140,-2.5 140,-2.7 -2,-0.5 2,-0.2 -0.984 30.0-129.6-134.8 139.9 -15.7 31.0 -19.7 13 228 C P E - B 0 151A 39 0, 0.0 138,-0.2 0, 0.0 137,-0.1 -0.584 15.1-139.2 -77.5 147.1 -17.2 28.1 -21.7 14 229 C V S S+ 0 0 90 136,-1.7 137,-0.1 -2,-0.2 136,-0.1 0.533 91.7 43.3 -84.4 -6.4 -21.0 28.2 -22.2 15 230 C Q S S- 0 0 36 135,-0.2 2,-2.6 178,-0.0 3,-0.2 -0.861 109.5 -88.1-124.8 162.8 -20.9 24.4 -21.7 16 231 C P > + 0 0 61 0, 0.0 4,-1.4 0, 0.0 5,-0.1 -0.464 57.5 173.4 -68.8 75.0 -19.1 22.3 -19.0 17 232 C F T 4 S+ 0 0 4 -2,-2.6 3,-0.3 1,-0.2 13,-0.1 0.933 73.7 27.3 -49.5 -62.4 -16.1 22.1 -21.4 18 233 C I T >4 S+ 0 0 48 -3,-0.2 3,-1.9 1,-0.2 -1,-0.2 0.914 117.7 59.0 -69.9 -45.1 -13.7 20.3 -19.0 19 234 C A T 34 S+ 0 0 54 1,-0.3 -1,-0.2 -4,-0.1 -2,-0.2 0.649 97.1 62.2 -64.8 -18.9 -16.3 18.5 -16.9 20 235 C N T 3< S+ 0 0 36 -4,-1.4 -1,-0.3 -3,-0.3 395,-0.2 0.396 71.6 139.4 -86.6 2.1 -17.7 16.7 -19.9 21 236 C S < - 0 0 0 -3,-1.9 394,-0.4 1,-0.2 397,-0.2 -0.229 32.1-174.0 -56.0 125.1 -14.5 14.9 -20.6 22 237 C R S S+ 0 0 91 392,-0.2 392,-0.5 1,-0.1 2,-0.3 0.511 71.3 33.4 -94.3 -6.2 -15.1 11.2 -21.6 23 238 C K S >> S- 0 0 62 1,-0.1 4,-1.8 390,-0.1 3,-0.6 -0.993 81.1-115.5-150.9 150.0 -11.4 10.4 -21.7 24 239 C Q H 3> S+ 0 0 1 -2,-0.3 4,-2.8 1,-0.3 5,-0.2 0.897 117.1 53.8 -54.9 -43.3 -8.2 11.3 -19.8 25 240 C L H 3> S+ 0 0 36 216,-0.4 4,-2.5 1,-0.2 -1,-0.3 0.854 107.7 52.1 -60.0 -34.8 -6.7 12.8 -23.0 26 241 C D H <> S+ 0 0 5 -3,-0.6 4,-2.6 2,-0.2 -1,-0.2 0.845 108.5 49.6 -70.4 -38.0 -9.9 15.0 -23.4 27 242 C L H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 5,-0.3 0.955 112.7 46.9 -64.8 -49.3 -9.6 16.3 -19.8 28 243 C W H X S+ 0 0 6 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.936 115.1 46.5 -57.7 -47.2 -5.9 17.2 -20.3 29 244 C A H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 5,-0.2 0.904 110.1 53.9 -62.8 -44.1 -6.7 18.9 -23.6 30 245 C S H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.980 115.5 38.1 -49.8 -64.3 -9.7 20.8 -22.2 31 246 C S H X S+ 0 0 4 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.887 115.6 52.4 -56.8 -43.5 -7.7 22.3 -19.3 32 247 C H H X S+ 0 0 1 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.2 0.964 109.5 49.5 -64.4 -46.5 -4.6 22.9 -21.4 33 248 C L H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.877 108.6 52.7 -56.9 -44.4 -6.6 24.7 -24.1 34 249 C L H X S+ 0 0 24 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.961 109.4 48.5 -58.1 -50.3 -8.3 27.0 -21.5 35 250 C S H X S+ 0 0 2 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.920 110.2 54.3 -53.2 -41.0 -5.0 27.9 -20.1 36 251 C M H X S+ 0 0 4 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.870 104.1 53.1 -61.2 -42.7 -3.9 28.6 -23.7 37 252 C L H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 3,-0.4 0.970 108.8 49.2 -57.9 -52.0 -6.8 31.0 -24.4 38 253 C M H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.878 107.1 57.9 -57.3 -34.1 -5.8 33.0 -21.3 39 254 C Y H X S+ 0 0 3 -4,-2.0 4,-1.7 -5,-0.2 -1,-0.2 0.921 106.8 46.4 -57.3 -47.8 -2.3 32.9 -22.7 40 255 C K H X S+ 0 0 51 -4,-2.1 4,-1.0 -3,-0.4 -2,-0.2 0.907 111.6 52.1 -62.7 -44.5 -3.5 34.6 -25.9 41 256 C A H >X S+ 0 0 0 -4,-2.6 3,-1.0 1,-0.2 4,-0.9 0.961 113.1 43.8 -51.9 -52.3 -5.5 37.1 -23.9 42 257 C L H 3X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.3 -1,-0.2 0.732 98.7 71.8 -74.2 -22.5 -2.5 38.0 -21.8 43 258 C E H 3X S+ 0 0 37 -4,-1.7 4,-2.8 1,-0.2 -1,-0.3 0.860 95.9 54.9 -59.1 -34.6 -0.1 38.1 -24.8 44 259 C V H S+ 0 0 0 -4,-0.9 4,-2.7 2,-0.2 5,-0.7 0.919 114.7 47.9 -66.2 -40.1 -1.2 43.0 -22.5 46 261 C V H <5S+ 0 0 8 -4,-2.6 -2,-0.2 3,-0.2 -1,-0.2 0.943 111.9 50.5 -64.1 -46.3 2.4 41.9 -22.4 47 262 C D H <5S+ 0 0 73 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.936 116.9 39.7 -53.1 -51.6 2.9 43.1 -26.0 48 263 C K H <5S- 0 0 65 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.873 142.9 -6.3 -72.6 -38.7 1.5 46.5 -25.3 49 264 C F T <5S- 0 0 49 -4,-2.7 -3,-0.2 -5,-0.3 -4,-0.1 0.613 99.4 -97.4-119.1 -78.8 3.0 47.0 -21.9 50 265 C G > < - 0 0 11 -5,-0.7 3,-1.6 1,-0.1 4,-0.3 -0.919 34.2 -76.5 162.9 170.1 4.8 44.1 -20.3 51 266 C P G > S+ 0 0 71 0, 0.0 3,-1.3 0, 0.0 8,-0.4 0.782 118.8 62.0 -62.2 -31.1 4.7 41.2 -17.9 52 267 C E G 3 S+ 0 0 192 1,-0.3 -6,-0.0 -6,-0.1 38,-0.0 0.571 90.7 70.2 -76.4 -6.4 4.9 43.3 -14.8 53 268 C H G < S+ 0 0 66 -3,-1.6 37,-2.7 36,-0.1 2,-0.8 0.668 81.3 84.6 -79.6 -17.0 1.6 45.0 -15.7 54 269 C V E < -C 89 0A 8 -3,-1.3 5,-0.4 -4,-0.3 35,-0.3 -0.793 55.0-178.5 -91.8 111.8 -0.2 41.8 -15.0 55 270 C I E + 0 0 10 33,-1.2 34,-0.2 -2,-0.8 -1,-0.2 0.938 62.4 55.6 -74.8 -52.2 -1.0 41.6 -11.3 56 271 C Y E S+C 88 0A 39 32,-1.6 32,-2.7 1,-0.2 -1,-0.3 -0.992 104.3 26.8-137.0 135.6 -2.7 38.2 -11.3 57 272 C P S S- 0 0 5 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.562 92.0-127.7 -75.9 155.5 -1.7 35.7 -12.3 58 273 C S - 0 0 13 287,-0.5 3,-0.3 1,-0.1 4,-0.1 -0.523 14.2-158.8 -63.7 127.0 2.0 36.4 -11.8 59 274 C L > + 0 0 15 -5,-0.4 3,-0.6 -8,-0.4 -1,-0.1 0.410 60.3 111.0 -87.9 1.6 3.8 35.7 -15.1 60 275 C R T 3 S+ 0 0 171 1,-0.3 -1,-0.2 -9,-0.1 286,-0.0 0.877 94.2 8.7 -46.5 -63.9 7.1 35.3 -13.3 61 276 C D T 3 S+ 0 0 33 -3,-0.3 -1,-0.3 4,-0.0 -2,-0.1 0.249 87.4 148.0-101.0 7.8 7.7 31.6 -13.8 62 277 C Q X> - 0 0 5 -3,-0.6 4,-2.3 1,-0.1 3,-0.8 -0.330 39.3-151.2 -58.0 114.8 4.8 30.8 -16.2 63 278 C P H 3> S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.811 93.4 58.3 -52.7 -43.2 5.8 28.0 -18.6 64 279 C F H 3>>S+ 0 0 2 2,-0.2 4,-2.5 1,-0.2 5,-0.5 0.902 111.4 43.1 -59.2 -38.8 3.6 29.2 -21.5 65 280 C F H <>>S+ 0 0 16 -3,-0.8 5,-2.1 3,-0.2 4,-1.9 0.949 112.9 49.8 -72.9 -47.9 5.4 32.5 -21.4 66 281 C L H <5S+ 0 0 50 -4,-2.3 6,-2.6 3,-0.2 5,-0.4 0.916 123.3 33.9 -52.0 -45.6 8.9 31.1 -21.1 67 282 C K H X5S+ 0 0 44 -4,-2.8 4,-0.5 4,-0.2 -2,-0.2 0.973 129.7 28.4 -76.3 -59.9 8.2 28.7 -24.0 68 283 C F H <5S+ 0 0 58 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.713 130.7 34.7 -82.5 -21.0 5.9 30.6 -26.4 69 284 C Y T < - 0 0 27 -2,-0.9 3,-1.3 1,-0.3 -1,-0.2 0.507 29.1-162.2 -98.7 -5.8 11.4 24.0 -20.9 75 290 C G G > + 0 0 27 1,-0.2 3,-2.4 2,-0.1 -1,-0.3 -0.308 65.3 4.5 58.8-135.3 10.5 20.6 -22.3 76 291 C D G > S+ 0 0 58 1,-0.3 3,-2.0 2,-0.2 -1,-0.2 0.627 113.0 80.9 -64.0 -12.3 7.8 18.6 -20.6 77 292 C E G X S+ 0 0 66 -3,-1.3 3,-0.9 1,-0.3 -1,-0.3 0.699 81.0 69.6 -65.6 -15.7 7.0 21.4 -18.1 78 293 C I G < S+ 0 0 1 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.741 83.1 73.7 -70.4 -18.1 5.0 22.9 -20.9 79 294 C L G < S+ 0 0 16 -3,-2.0 2,-0.3 -4,-0.2 -1,-0.2 0.588 78.7 84.7 -78.5 -10.2 2.4 20.0 -20.5 80 295 C V S < S- 0 0 19 -3,-0.9 2,-0.8 -4,-0.2 288,-0.2 -0.700 77.8-129.4 -89.3 140.7 0.9 21.3 -17.2 81 296 C A B +d 368 0B 1 286,-2.0 288,-2.6 -2,-0.3 -49,-0.1 -0.827 38.2 159.8 -92.3 109.9 -1.9 23.9 -17.3 82 297 C N + 0 0 6 -2,-0.8 289,-0.3 286,-0.2 -1,-0.1 0.475 41.3 92.7-103.9 -5.2 -0.9 26.8 -15.0 83 298 C L - 0 0 3 287,-0.1 -45,-0.2 -51,-0.1 -44,-0.1 -0.819 63.1-143.1-103.7 124.0 -3.1 29.7 -16.1 84 299 C P - 0 0 7 0, 0.0 -2,-0.1 0, 0.0 -46,-0.1 -0.079 24.0-113.8 -70.8 175.7 -6.5 30.4 -14.5 85 300 C N S S+ 0 0 46 -75,-0.1 -74,-2.7 -48,-0.0 2,-0.4 0.302 96.8 65.1 -96.0 6.5 -9.5 31.7 -16.5 86 301 C K E +A 10 0A 49 -76,-0.2 2,-0.3 2,-0.0 -76,-0.2 -0.988 60.2 163.5-129.6 141.4 -9.5 35.0 -14.6 87 302 C A E -A 9 0A 1 -78,-2.4 -78,-2.4 -2,-0.4 2,-0.3 -0.986 18.3-158.8-149.5 157.3 -6.9 37.8 -14.7 88 303 C L E +AC 8 56A 7 -32,-2.7 -32,-1.6 -2,-0.3 -33,-1.2 -0.997 15.2 169.5-142.1 152.4 -6.3 41.5 -13.8 89 304 C A E -AC 7 54A 0 -82,-2.0 -82,-2.5 -2,-0.3 2,-0.6 -0.929 34.5-111.2-149.8 163.8 -3.8 44.0 -15.0 90 305 C I E +A 6 0A 55 -37,-2.7 2,-0.3 -2,-0.3 -84,-0.2 -0.941 44.4 161.2-104.7 123.0 -2.9 47.7 -14.9 91 306 C V E -A 5 0A 1 -86,-2.6 -86,-2.5 -2,-0.6 2,-0.2 -0.882 44.1 -90.7-131.6 166.5 -3.2 49.4 -18.3 92 307 C S E >> -A 4 0A 0 -2,-0.3 4,-0.7 -88,-0.2 3,-0.6 -0.531 40.3-116.3 -74.3 148.1 -3.5 53.1 -19.5 93 308 C G T 34 S+ 0 0 23 -91,-1.3 3,-0.5 -90,-1.0 4,-0.4 0.797 110.0 53.4 -54.1 -33.8 -7.0 54.3 -19.9 94 309 C K T 34 S+ 0 0 165 -92,-0.4 4,-0.5 1,-0.2 -1,-0.2 0.822 104.1 52.8 -77.7 -32.8 -6.8 54.8 -23.6 95 310 C E T <> S+ 0 0 48 -3,-0.6 4,-2.9 1,-0.2 5,-0.2 0.637 86.5 94.9 -75.2 -13.9 -5.6 51.3 -24.6 96 311 C A H X S+ 0 0 1 -4,-0.7 4,-2.2 -3,-0.5 -1,-0.2 0.898 88.4 31.4 -51.5 -69.7 -8.5 49.6 -22.6 97 312 C E H > S+ 0 0 92 -4,-0.4 4,-2.7 2,-0.2 5,-0.3 0.846 117.8 58.7 -60.7 -33.8 -11.2 49.0 -25.2 98 313 C K H > S+ 0 0 77 -4,-0.5 4,-1.9 1,-0.2 -1,-0.2 0.955 108.2 45.2 -57.5 -50.4 -8.6 48.5 -27.9 99 314 C I H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.882 110.6 57.6 -56.1 -42.9 -7.1 45.7 -25.8 100 315 C E H X S+ 0 0 16 -4,-2.2 4,-2.6 -5,-0.2 3,-0.2 0.980 111.5 37.3 -53.1 -63.6 -10.7 44.4 -25.3 101 316 C E H X S+ 0 0 84 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.775 116.4 55.3 -65.0 -25.4 -11.6 44.0 -29.0 102 317 C E H X S+ 0 0 31 -4,-1.9 4,-2.5 -5,-0.3 -1,-0.2 0.879 108.7 46.6 -73.1 -39.4 -8.0 42.8 -29.7 103 318 C I H X S+ 0 0 0 -4,-2.6 4,-2.5 -3,-0.2 5,-0.2 0.947 113.9 48.5 -66.4 -48.2 -8.2 40.0 -27.1 104 319 C K H X S+ 0 0 78 -4,-2.6 4,-2.7 -5,-0.2 -2,-0.2 0.947 113.6 48.0 -55.1 -48.3 -11.6 39.0 -28.4 105 320 C K H X S+ 0 0 79 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.894 110.8 49.1 -60.9 -44.5 -10.3 39.0 -31.9 106 321 C R H X S+ 0 0 68 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.885 112.5 48.4 -66.3 -39.0 -7.1 37.0 -31.1 107 322 C I H X S+ 0 0 6 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.959 112.8 47.5 -65.5 -49.1 -9.1 34.3 -29.2 108 323 C R H X S+ 0 0 88 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.960 115.1 46.1 -51.3 -53.8 -11.6 34.0 -32.0 109 324 C D H X S+ 0 0 77 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.862 111.4 51.4 -61.4 -41.1 -8.9 33.8 -34.7 110 325 C F H X S+ 0 0 21 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.960 111.5 47.2 -59.6 -52.0 -6.9 31.3 -32.7 111 326 C L H X S+ 0 0 4 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.914 112.6 49.3 -58.6 -43.7 -9.9 29.0 -32.2 112 327 C L H X S+ 0 0 22 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.893 109.2 52.5 -62.2 -39.3 -10.8 29.2 -35.9 113 328 C Q H X S+ 0 0 97 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.929 110.5 48.2 -61.9 -43.8 -7.2 28.4 -36.9 114 329 C L H X S+ 0 0 1 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.884 109.6 52.7 -63.5 -38.5 -7.4 25.3 -34.6 115 330 C Y H X S+ 0 0 0 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.979 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S+ 0 0 118 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.874 109.6 49.6 -59.1 -36.1 3.1 17.9 -30.1 232 493 C S H < S+ 0 0 80 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.971 115.6 39.3 -61.9 -56.4 3.8 19.9 -33.2 233 494 C K H < S+ 0 0 126 -4,-2.5 -2,-0.2 -5,-0.1 2,-0.2 0.928 131.4 21.7 -67.9 -48.8 4.5 23.2 -31.5 234 495 C T S < S- 0 0 8 -4,-2.8 -158,-0.0 -5,-0.2 -161,-0.0 -0.382 84.7-120.7 -97.6-175.0 6.5 21.7 -28.6 235 496 C G S S+ 0 0 66 -2,-0.2 2,-0.3 2,-0.0 -4,-0.2 0.148 78.5 108.3-106.7 20.2 8.1 18.3 -28.9 236 497 C Q + 0 0 59 -6,-0.5 2,-0.3 -161,-0.1 -2,-0.2 -0.655 38.7 171.3-114.9 149.6 6.1 17.1 -26.0 237 498 C K - 0 0 68 -2,-0.3 -158,-0.1 -6,-0.1 4,-0.1 -0.982 46.8 -87.7-149.0 144.8 3.2 14.8 -25.1 238 499 C I - 0 0 9 -2,-0.3 3,-0.1 1,-0.1 127,-0.1 -0.211 31.6-135.3 -56.1 136.5 1.8 13.6 -21.8 239 500 C R S S+ 0 0 125 1,-0.2 2,-0.6 2,-0.1 -1,-0.1 0.846 94.3 47.4 -60.9 -39.0 3.5 10.4 -20.5 240 501 C F - 0 0 14 1,-0.2 -1,-0.2 124,-0.1 -2,-0.1 -0.878 63.0-179.1-112.9 106.9 0.2 8.7 -19.5 241 502 C E + 0 0 84 -2,-0.6 -216,-0.4 -3,-0.1 2,-0.3 0.862 66.7 26.9 -75.0 -36.2 -2.5 8.9 -22.2 242 503 C S S >> S- 0 0 18 -218,-0.2 3,-0.8 -217,-0.1 4,-0.8 -0.791 83.5-106.0-125.7 166.6 -5.3 7.1 -20.3 243 504 C V H >> S+ 0 0 7 -2,-0.3 4,-2.8 1,-0.3 3,-0.5 0.809 117.2 62.5 -61.0 -30.0 -6.3 6.5 -16.7 244 505 C V H 3> S+ 0 0 5 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.872 97.4 56.7 -64.7 -34.0 -5.1 2.9 -17.1 245 506 C D H <4 S+ 0 0 20 -3,-0.8 -1,-0.2 2,-0.2 -2,-0.2 0.754 111.2 44.2 -68.1 -26.0 -1.5 4.1 -17.7 246 507 C V H X< S+ 0 0 0 -4,-0.8 3,-2.0 -3,-0.5 -2,-0.2 0.907 111.5 51.6 -80.4 -47.1 -1.8 5.9 -14.3 247 508 C A H >< S+ 0 0 0 -4,-2.8 3,-2.2 1,-0.3 -2,-0.2 0.917 102.7 61.5 -50.9 -46.9 -3.4 3.0 -12.5 248 509 C L T 3< S+ 0 0 0 -4,-2.7 6,-2.3 1,-0.3 7,-0.3 0.472 85.9 75.5 -66.5 -3.9 -0.6 0.7 -13.7 249 510 C L T X + 0 0 24 -3,-2.0 3,-2.1 4,-0.2 -1,-0.3 0.560 65.3 123.3 -83.4 -8.2 2.0 2.8 -11.9 250 511 C Y G X S- 0 0 28 -3,-2.2 3,-2.8 1,-0.3 4,-0.2 -0.334 94.7 -14.3 -54.0 125.2 0.9 1.2 -8.6 251 512 C K G 3 S- 0 0 73 1,-0.3 -1,-0.3 2,-0.1 5,-0.1 0.762 118.2 -73.9 47.2 33.2 4.0 -0.4 -7.0 252 513 C N G <> S+ 0 0 100 -3,-2.1 4,-2.7 3,-0.1 -1,-0.3 0.739 87.3 153.5 55.5 26.3 5.8 -0.1 -10.4 253 514 C W H <> + 0 0 1 -3,-2.8 4,-2.9 1,-0.2 5,-0.3 0.913 69.9 43.5 -52.0 -51.4 3.6 -3.0 -11.6 254 515 C R H > S+ 0 0 36 -6,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.838 112.8 53.1 -68.0 -32.2 3.8 -1.9 -15.3 255 516 C K H > S+ 0 0 86 -7,-0.3 4,-2.4 -3,-0.2 -1,-0.2 0.934 114.5 41.8 -64.2 -47.5 7.5 -1.2 -15.1 256 517 C I H X S+ 0 0 52 -4,-2.7 4,-2.1 2,-0.2 5,-0.3 0.952 115.6 47.4 -67.2 -53.9 8.2 -4.7 -13.7 257 518 C F H X>S+ 0 0 0 -4,-2.9 4,-1.9 -5,-0.2 5,-1.1 0.917 113.9 49.8 -52.4 -47.6 5.8 -6.6 -16.0 258 519 C D H X>S+ 0 0 52 -4,-2.2 4,-1.4 -5,-0.3 5,-0.5 0.961 108.7 52.6 -56.1 -50.4 7.3 -4.7 -18.9 259 520 C E H <5S+ 0 0 153 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.810 125.2 22.8 -58.3 -36.6 10.8 -5.5 -17.8 260 521 C K H <5S+ 0 0 106 -4,-2.1 4,-0.2 -5,-0.1 -2,-0.2 0.912 141.0 12.1 -95.3 -61.5 10.1 -9.2 -17.6 261 522 C Y H X5S+ 0 0 54 -4,-1.9 4,-2.6 -5,-0.3 -3,-0.2 0.419 94.2 104.3 -99.4 -1.3 7.2 -10.2 -19.7 262 523 C G H X S+ 0 0 78 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.920 109.0 49.5 -60.7 -43.9 6.5 -11.5 -24.9 265 526 C L H X S+ 0 0 2 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.915 109.5 50.6 -61.4 -46.1 3.1 -10.0 -24.2 266 527 C V H X S+ 0 0 27 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.915 111.6 51.1 -57.1 -40.5 3.4 -7.7 -27.2 267 528 C S H X S+ 0 0 73 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.943 111.5 43.4 -63.4 -51.2 4.2 -10.8 -29.3 268 529 C K H X S+ 0 0 54 -4,-2.7 4,-1.5 2,-0.2 -1,-0.2 0.862 113.8 52.8 -65.7 -35.3 1.2 -12.9 -28.1 269 530 C A H >X S+ 0 0 0 -4,-2.6 4,-2.2 -5,-0.2 3,-0.7 0.971 112.8 43.4 -59.6 -54.7 -1.1 -9.9 -28.5 270 531 C R H 3< S+ 0 0 139 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.872 106.0 63.0 -56.9 -38.7 0.2 -9.3 -32.1 271 532 C E H 3< S+ 0 0 89 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.852 105.8 46.9 -59.7 -34.6 -0.1 -13.1 -32.6 272 533 C V H << S- 0 0 26 -4,-1.5 2,-0.3 -3,-0.7 -2,-0.2 0.973 137.8 -22.3 -67.1 -57.3 -3.8 -12.6 -32.0 273 534 C S >< - 0 0 43 -4,-2.2 3,-1.6 -5,-0.1 -1,-0.3 -0.958 45.2-133.6-155.1 143.8 -4.0 -9.6 -34.4 274 535 C E G > S+ 0 0 124 -2,-0.3 3,-1.1 1,-0.3 -4,-0.1 0.706 104.2 72.3 -63.7 -17.1 -1.7 -7.0 -35.9 275 536 C D G 3 S+ 0 0 125 1,-0.2 -1,-0.3 -5,-0.1 -5,-0.1 0.507 85.7 61.4 -81.7 -5.6 -4.4 -4.5 -34.9 276 537 C F G < S+ 0 0 68 -3,-1.6 7,-2.6 -7,-0.2 2,-0.4 0.415 102.0 63.1 -93.8 0.2 -3.7 -4.7 -31.1 277 538 C V E < +L 282 0D 22 -3,-1.1 2,-0.4 5,-0.2 5,-0.2 -0.982 51.9 173.9-133.4 136.3 -0.1 -3.5 -31.6 278 539 C K E > S-L 281 0D 148 3,-2.6 3,-0.7 -2,-0.4 -3,-0.0 -0.983 75.7 -8.2-139.0 127.6 1.4 -0.2 -32.9 279 540 C D T 3 S- 0 0 143 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.930 128.3 -52.5 51.5 53.2 5.1 0.5 -32.8 280 541 C N T 3 S+ 0 0 145 1,-0.1 2,-0.3 -14,-0.1 -1,-0.2 0.746 120.5 87.7 60.2 28.4 6.1 -2.5 -30.8 281 542 C M E < S-L 278 0D 110 -3,-0.7 -3,-2.6 -15,-0.1 -1,-0.1 -0.992 87.3 -79.5-151.0 156.9 3.6 -1.9 -28.0 282 543 C L E -L 277 0D 17 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.171 32.5-138.9 -50.2 139.3 0.0 -2.6 -27.0 283 544 C V S S+ 0 0 79 -7,-2.6 2,-0.3 1,-0.2 -1,-0.1 0.722 90.8 24.3 -76.5 -21.9 -2.5 -0.3 -28.7 284 545 C D S > S- 0 0 74 -8,-0.4 3,-1.4 1,-0.1 -1,-0.2 -0.994 71.2-141.5-144.9 135.5 -4.5 0.1 -25.5 285 546 C S G > S+ 0 0 12 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.690 96.4 74.9 -79.5 -15.2 -3.2 -0.4 -22.0 286 547 C D G > S+ 0 0 38 1,-0.3 3,-1.6 2,-0.2 6,-0.3 0.619 78.6 80.9 -66.8 -7.1 -6.3 -2.1 -20.7 287 548 C L G < S+ 0 0 11 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.480 72.3 75.2 -78.7 -0.3 -4.9 -5.0 -22.8 288 549 C Y G < S+ 0 0 12 -3,-2.0 2,-0.5 -6,-0.0 -1,-0.3 0.441 83.7 85.7 -80.9 -2.3 -2.7 -5.7 -19.7 289 550 C Y S X> S- 0 0 0 -3,-1.6 3,-1.0 1,-0.1 4,-0.9 -0.900 70.9-149.0-107.4 127.1 -5.8 -7.1 -18.1 290 551 C S H >> S+ 0 0 4 -2,-0.5 4,-2.6 1,-0.3 3,-1.0 0.876 99.8 61.3 -52.5 -42.5 -6.9 -10.8 -18.7 291 552 C S H 3> S+ 0 0 48 1,-0.3 4,-2.1 2,-0.2 5,-0.5 0.818 94.9 61.4 -57.0 -35.4 -10.5 -9.7 -18.4 292 553 C T H <4 S+ 0 0 25 -3,-1.0 4,-0.5 -6,-0.3 -1,-0.3 0.859 112.2 37.7 -62.1 -36.7 -10.2 -7.4 -21.4 293 554 C W H << S+ 0 0 26 -3,-1.0 -2,-0.2 -4,-0.9 -1,-0.2 0.873 113.8 53.6 -79.7 -41.7 -9.4 -10.5 -23.5 294 555 C E H < S+ 0 0 128 -4,-2.6 -2,-0.2 1,-0.1 -3,-0.2 0.829 130.5 12.2 -63.0 -29.1 -11.8 -12.9 -21.9 295 556 C S S < S+ 0 0 100 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.1 0.848 98.4 84.5-104.2 -73.4 -14.5 -10.3 -22.5 296 557 C G 0 0 48 -4,-0.5 -4,-0.0 -5,-0.5 0, 0.0 0.685 360.0 360.0 -73.6-162.3 -14.2 -7.3 -24.7 297 558 C L 0 0 222 0, 0.0 -1,-0.1 0, 0.0 -5,-0.0 0.075 360.0 360.0 173.9 360.0 -14.4 -5.8 -28.1 298 ! 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 0.0 299 569 C D >> 0 0 124 0, 0.0 3,-1.9 0, 0.0 4,-1.7 0.000 360.0 360.0 360.0 -25.6 -8.2 -17.1 -33.3 300 570 C E H 3> + 0 0 135 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.779 360.0 57.2 -49.8 -33.4 -9.9 -17.9 -29.9 301 571 C E H 3> S+ 0 0 148 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.827 104.7 50.8 -70.2 -31.8 -7.1 -20.2 -29.0 302 572 C K H <> S+ 0 0 71 -3,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.908 109.5 49.6 -71.5 -39.7 -4.5 -17.4 -29.4 303 573 C V H X S+ 0 0 39 -4,-1.7 4,-2.7 1,-0.2 -2,-0.2 0.859 109.9 52.7 -66.0 -33.3 -6.6 -15.1 -27.1 304 574 C K H X S+ 0 0 115 -4,-1.9 4,-2.5 -5,-0.3 5,-0.2 0.903 106.2 53.3 -62.3 -42.7 -6.7 -18.1 -24.7 305 575 C E H X S+ 0 0 85 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.928 110.9 46.6 -57.7 -44.8 -2.9 -18.2 -25.0 306 576 C V H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.955 110.9 50.6 -61.9 -52.6 -2.7 -14.5 -24.1 307 577 C V H X S+ 0 0 10 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.873 113.3 46.6 -51.5 -44.2 -5.1 -14.8 -21.1 308 578 C D H X S+ 0 0 70 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.883 110.4 52.2 -68.4 -40.0 -3.1 -17.8 -19.8 309 579 C F H X S+ 0 0 42 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.928 112.6 45.8 -61.1 -43.6 0.2 -15.9 -20.2 310 580 C L H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.928 111.9 51.3 -66.4 -43.4 -1.2 -13.0 -18.3 311 581 C N H X S+ 0 0 47 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.924 110.3 47.6 -63.7 -44.0 -2.7 -15.2 -15.6 312 582 C A H X S+ 0 0 56 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.945 111.7 53.4 -54.1 -48.0 0.6 -17.0 -15.0 313 583 C A H X S+ 0 0 5 -4,-2.3 4,-3.1 -5,-0.3 5,-0.3 0.906 108.1 48.6 -53.7 -47.1 2.2 -13.5 -15.0 314 584 C Y H X S+ 0 0 13 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.949 106.4 56.8 -61.0 -49.7 -0.2 -12.3 -12.3 315 585 C K H < S+ 0 0 175 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.908 117.6 35.1 -48.1 -45.1 0.5 -15.4 -10.2 316 586 C E H < S+ 0 0 151 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.936 131.6 25.4 -75.7 -48.4 4.2 -14.5 -10.2 317 587 C I H < S- 0 0 36 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.486 114.9 -98.2 -98.9 -5.0 4.2 -10.7 -10.1 318 588 C G < - 0 0 24 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.1 -0.004 50.0 -58.4 96.7 150.6 0.9 -10.0 -8.4 319 589 C N - 0 0 98 1,-0.1 -66,-0.0 -4,-0.1 -8,-0.0 -0.279 62.7-101.4 -62.3 150.2 -2.5 -9.0 -9.8 320 590 C P - 0 0 13 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.517 34.7-109.1 -77.0 137.5 -2.8 -5.8 -11.9 321 591 C P + 0 0 0 0, 0.0 232,-0.1 0, 0.0 233,-0.1 -0.496 33.3 178.0 -69.7 129.6 -4.1 -2.6 -10.4 322 592 C K + 0 0 49 230,-0.5 88,-2.9 -2,-0.2 2,-0.3 0.442 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103.3 45.7 -51.1 -64.0 -10.6 -6.6 12.8 479 793 C I H 3> S+ 0 0 5 -4,-0.4 4,-2.3 1,-0.3 5,-0.2 0.895 112.9 51.8 -47.4 -46.6 -11.7 -3.7 10.7 480 794 C Y H 3X S+ 0 0 133 -4,-1.2 4,-1.7 1,-0.2 -1,-0.3 0.877 110.5 48.7 -61.5 -37.6 -14.7 -5.6 9.5 481 795 C H H - 0 0 12 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.646 19.8-138.9 -73.2 134.1 -22.6 -0.7 20.1 491 805 C K T 3 S+ 0 0 194 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 0.778 102.2 56.7 -64.3 -29.4 -24.9 -0.7 23.3 492 806 C V T 3 S- 0 0 77 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.512 116.9-110.7 -82.2 -5.2 -21.9 -0.9 25.6 493 807 C G <> - 0 0 29 -3,-1.3 4,-1.2 1,-0.1 -1,-0.3 -0.270 30.5 -72.7 97.3 175.3 -20.4 2.3 24.1 494 808 C I H > S+ 0 0 13 2,-0.2 4,-2.5 3,-0.2 5,-0.1 0.881 121.5 47.6 -80.4 -42.3 -17.4 3.1 21.9 495 809 C D H > S+ 0 0 63 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.927 113.7 46.6 -67.4 -47.6 -14.4 2.6 24.3 496 810 C E H > S+ 0 0 94 -4,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.925 113.5 50.9 -59.8 -44.4 -15.6 -0.7 25.7 497 811 C M H X S+ 0 0 6 -4,-1.2 4,-2.8 2,-0.2 5,-0.2 0.933 111.4 47.0 -59.8 -49.1 -16.2 -1.9 22.2 498 812 C L H X S+ 0 0 4 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.954 111.9 49.7 -57.6 -55.0 -12.8 -0.9 21.0 499 813 C K H X S+ 0 0 105 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.934 112.9 48.5 -49.6 -51.0 -11.0 -2.5 24.0 500 814 C F H X S+ 0 0 102 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.938 113.0 44.3 -55.6 -53.4 -12.9 -5.7 23.4 501 815 C E H X S+ 0 0 7 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.799 113.8 52.9 -67.8 -25.3 -12.3 -6.0 19.7 502 816 C V H X S+ 0 0 5 -4,-2.4 4,-1.4 -5,-0.2 -2,-0.2 0.942 109.8 46.3 -71.5 -50.9 -8.6 -5.1 20.3 503 817 C I H >< S+ 0 0 80 -4,-2.8 3,-0.6 -5,-0.2 -2,-0.2 0.953 115.1 49.8 -51.1 -51.7 -8.2 -7.8 22.9 504 818 C R H 3< S+ 0 0 157 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.946 120.3 32.4 -54.7 -55.7 -9.9 -10.2 20.5 505 819 C H H 3< 0 0 20 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.405 360.0 360.0 -90.6 3.0 -7.8 -9.3 17.4 506 820 C I << 0 0 57 -4,-1.4 -1,-0.2 -3,-0.6 -2,-0.1 -0.243 360.0 360.0 56.1 360.0 -4.6 -8.6 19.4 507 ! 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 0.0 508 824 C K 0 0 170 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 16.3 3.9 -13.5 23.9 509 825 C E > + 0 0 148 1,-0.1 3,-2.5 2,-0.1 4,-0.2 0.486 360.0 88.2 -79.7 -13.5 2.6 -12.1 27.1 510 826 C E T >> + 0 0 80 1,-0.3 3,-1.9 2,-0.2 4,-1.0 0.644 59.1 82.8 -56.8 -19.2 4.3 -9.3 25.2 511 827 C T H 3>>S+ 0 0 16 -3,-0.3 4,-2.3 1,-0.3 5,-0.5 0.736 71.1 79.9 -61.6 -20.5 1.0 -8.6 23.5 512 828 C K H <>5S+ 0 0 103 -3,-2.5 4,-1.3 1,-0.2 -1,-0.3 0.893 95.9 45.9 -47.4 -42.6 0.3 -6.6 26.6 513 829 C E H <>5S+ 0 0 121 -3,-1.9 4,-3.3 -4,-0.2 -2,-0.2 0.971 112.4 49.2 -63.8 -55.1 2.4 -4.0 24.9 514 830 C L H X5S+ 0 0 32 -4,-1.0 4,-3.0 1,-0.3 5,-0.3 0.946 113.5 42.5 -54.2 -64.9 0.7 -4.3 21.5 515 831 C R H X5S+ 0 0 84 -4,-2.3 4,-1.7 1,-0.2 -1,-0.3 0.875 115.6 54.5 -48.4 -40.6 -2.9 -4.0 22.6 516 832 C E H XX S+ 0 0 91 -4,-2.5 3,-1.3 1,-0.2 4,-0.6 0.923 111.5 50.7 -49.2 -48.6 -5.1 9.6 18.9 525 841 C L H >< S+ 0 0 0 -4,-3.1 3,-1.3 1,-0.3 4,-0.5 0.849 99.4 63.4 -63.3 -34.5 -6.3 9.0 15.4 526 842 C L H >< S+ 0 0 7 -4,-2.4 3,-0.7 -3,-0.3 -1,-0.3 0.766 92.5 68.1 -64.4 -23.2 -9.9 9.5 16.4 527 843 C E H << S+ 0 0 131 -3,-1.3 -1,-0.3 -4,-0.9 -2,-0.2 0.880 103.3 41.6 -59.4 -39.9 -8.8 13.1 17.2 528 844 C H T << S+ 0 0 28 -3,-1.3 -73,-3.5 -4,-0.6 2,-0.5 0.366 91.4 99.8 -97.0 3.9 -8.2 13.9 13.6 529 845 C V B < S-J 454 0B 0 -3,-0.7 -75,-0.2 -4,-0.5 2,-0.2 -0.796 75.3-122.4 -88.7 132.2 -11.3 12.2 12.1 530 846 C R + 0 0 76 -77,-2.0 -77,-0.3 -2,-0.5 2,-0.2 -0.480 57.1 104.3 -77.3 142.0 -14.2 14.5 11.4 531 847 C G - 0 0 33 -2,-0.2 3,-0.1 1,-0.1 -2,-0.0 -0.827 68.4-111.4 165.5 164.3 -17.6 14.0 13.0 532 848 C N S S+ 0 0 145 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.764 97.1 25.0 -82.8 -28.1 -19.9 15.4 15.7 533 849 C N S > S- 0 0 62 -3,-0.1 4,-1.8 1,-0.1 5,-0.2 -0.865 85.5-100.7-138.0 167.5 -19.6 12.3 18.0 534 850 C E H > S+ 0 0 83 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.836 117.5 54.2 -61.9 -35.8 -17.3 9.3 18.8 535 851 C V H > S+ 0 0 26 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.925 107.4 49.7 -67.0 -41.8 -19.3 6.8 16.7 536 852 C E H > S+ 0 0 59 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.885 111.6 51.5 -58.8 -35.6 -19.1 9.0 13.6 537 853 C K H X S+ 0 0 47 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.894 109.5 48.0 -70.8 -37.8 -15.4 9.3 14.3 538 854 C V H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.877 111.7 50.7 -68.2 -38.1 -15.0 5.5 14.5 539 855 C R H X S+ 0 0 85 -4,-2.5 4,-1.9 2,-0.2 5,-0.2 0.954 112.2 46.9 -63.8 -49.0 -16.9 5.0 11.3 540 856 C G H X S+ 0 0 10 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.928 114.2 46.9 -58.0 -46.8 -14.8 7.5 9.5 541 857 C L H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.918 115.6 43.4 -65.5 -43.2 -11.5 6.0 10.8 542 858 C F H X S+ 0 0 1 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.725 111.1 54.8 -79.9 -17.9 -12.4 2.4 10.0 543 859 C T H X S+ 0 0 21 -4,-1.9 4,-2.7 -5,-0.2 -1,-0.2 0.900 108.5 50.5 -71.4 -43.5 -13.8 3.3 6.6 544 860 C F H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.954 112.4 45.9 -54.7 -52.5 -10.5 4.9 6.0 545 861 C L H X S+ 0 0 3 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.902 111.6 51.0 -59.2 -43.2 -8.7 1.7 7.1 546 862 C K H X S+ 0 0 47 -4,-2.1 4,-0.8 1,-0.2 -1,-0.2 0.925 110.6 51.7 -61.5 -39.2 -11.1 -0.5 5.0 547 863 C I H >< S+ 0 0 0 -4,-2.7 3,-0.7 1,-0.2 -2,-0.2 0.940 113.8 40.6 -60.9 -51.2 -10.3 1.8 2.0 548 864 C I H 3< S+ 0 0 33 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.648 117.1 49.1 -79.8 -13.7 -6.6 1.6 2.3 549 865 C T H 3< S+ 0 0 41 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.513 78.9 128.4 -91.8 -6.6 -6.6 -2.2 3.1 550 866 C D