NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 Q 4.3073 8.4445 119.1202 54.1118 30.6043 175.8476 4 Q 4.5826 7.8583 116.4343 52.9313 30.5627 176.0939 5 H 4.9001 8.2630 120.4944 52.0270 30.5336 170.4635 6 P 4.5307 0.0000 0.0000 62.9339 32.6018 176.4976 7 T 4.4404 9.0055 118.8155 62.7216 70.4421 173.7016 8 I 4.7786 8.1984 126.2630 60.2364 38.9040 174.5871 9 H 4.9401 9.5000 124.9657 54.2813 31.4188 173.3270 10 T 5.0698 8.6519 120.1252 62.0568 69.8523 173.9809 11 L 4.9617 8.8921 126.4515 52.5652 45.7411 176.4966 12 K 4.6558 8.6060 121.5481 56.4945 33.3253 176.4708 13 I 4.6165 8.7628 123.5052 59.1282 41.2916 174.3431 14 E 5.2181 9.4593 130.0141 55.7533 30.5999 177.0733 15 T 3.9529 8.8783 116.1504 65.3981 68.2786 175.7332 16 E 3.7593 8.1051 121.6412 58.9726 29.4077 178.7244 17 F 4.3226 7.7272 117.0543 60.1081 39.0729 177.1940 18 F 4.2498 8.7743 123.1554 62.1334 39.1147 177.9506 19 K 3.8674 8.5683 123.1241 59.8546 31.4849 180.6794 20 A 4.1367 7.7530 122.2991 54.7651 18.1746 180.0166 21 V 3.7673 7.9371 118.3717 65.6252 31.4633 178.1695 22 K 3.7040 7.6518 118.1848 59.3267 32.0134 177.6725 23 E 4.1819 8.0558 115.8323 55.8589 29.4858 176.8423 24 R 3.8788 7.7669 117.0640 57.2516 28.4197 177.5866 25 R 4.0471 8.0080 119.2008 57.4897 30.5753 176.6022 26 K 4.2441 7.7476 119.7597 55.0530 32.8447 175.4286 27 T 4.8564 8.1937 117.4853 60.8786 69.9414 173.4143 28 F 5.4355 7.2909 114.6465 56.5792 41.2278 172.8882 29 E 4.6334 9.5189 119.3453 54.6697 33.0396 174.9669 30 I 4.9087 8.4433 125.0073 60.0487 38.4579 175.2802 31 R 4.8247 8.9111 125.6317 53.8592 34.8437 174.8392 32 K 3.6978 8.4913 123.6376 55.8464 32.6939 177.1958 33 N 4.8614 8.8566 129.0119 52.5805 37.4529 174.5444 34 D 4.6273 7.6011 116.0302 53.6726 40.7765 177.7447 35 R 4.1894 7.1972 117.3407 54.9733 31.1389 174.9642 36 N 4.0506 7.9888 114.4673 54.0937 37.2212 174.4976 37 F 4.5274 8.1130 115.2340 58.1711 40.2265 175.6175 38 Q 4.6695 9.2717 122.3023 53.5513 32.5058 175.1527 39 V 3.9842 8.2736 120.6355 64.7259 31.9482 176.2752 40 G 4.0726 9.2055 116.0302 45.2214 0.0000 173.6287 41 D 4.7635 8.1000 119.4835 54.6964 42.4729 175.3126 42 I 4.9616 8.6804 121.5706 59.6836 40.0592 174.5481 43 L 5.1643 9.1471 127.0351 53.2323 44.1116 175.5627 44 I 4.5621 9.0341 125.6542 59.9720 38.8527 174.8328 45 L 4.9912 8.9978 129.2988 53.4137 43.2988 175.7261 46 E 5.0467 9.1358 125.2847 54.2506 31.5873 175.5141 47 E 4.0385 8.6880 127.2028 56.6652 30.8323 175.1217 48 Y 4.8669 8.6057 126.6154 55.4093 43.4040 174.2241 *50 N 4.1882 8.2906 116.2129 53.1001 40.1539 174.9711 51 G 3.8405 7.2524 102.0250 46.1270 0.0000 173.3174 *53 Y 4.4904 7.3644 113.4815 58.1975 39.5120 175.8284 54 L 4.4377 8.8027 123.3244 53.9762 42.0435 176.1900 55 D 4.4555 8.1756 116.7693 55.1958 38.2691 172.8401 56 D 5.0528 7.5850 115.9992 52.9476 45.2797 173.5508 57 E 5.6384 8.8305 120.4808 55.8526 32.8793 173.5609 58 C 4.8747 9.2733 113.9815 57.1396 33.6544 172.1275 59 E 5.2035 8.8495 121.0091 54.6143 31.9368 174.3656 60 A 4.9492 8.8659 127.2132 50.2309 23.3056 174.2941 61 E 4.7379 8.6244 122.0708 55.0034 31.7772 175.5758 62 V 4.3111 9.0369 127.9537 63.1706 31.9403 175.9693 63 I 4.5814 8.7799 122.0645 61.3189 39.0355 175.1135 64 Y 4.7843 7.5659 122.6373 56.7765 42.0992 172.9427 65 I 5.1325 7.4842 125.4175 59.9427 41.1646 174.4358 66 T 4.7278 8.8342 119.7532 60.5562 71.3840 173.5967 67 D 4.8262 8.6550 124.0692 52.7955 40.1191 175.1795 68 Y 4.2622 7.9657 121.1683 59.7036 38.8422 175.8031 69 A 3.3528 8.1790 126.9819 52.6432 16.6605 176.9709 70 Q 4.1989 7.7250 115.0442 55.5258 29.7157 176.3731 71 R 4.1352 8.1026 118.5109 55.4468 30.8722 175.9769 72 E 4.0923 8.6610 120.3456 58.3762 29.7734 177.5605 73 G 3.9404 9.1332 114.0007 45.4212 0.0000 172.0362 74 Y 4.9703 7.6918 116.8561 56.9655 39.7156 175.4395 75 V 4.7448 8.9627 114.6261 59.7884 36.9660 174.4893 76 V 4.7267 8.8800 122.9927 61.4517 33.5191 174.4316 77 L 4.8563 9.1380 129.2511 53.0863 43.3209 176.1915 78 G 4.3415 9.2988 113.5379 45.9734 0.0000 172.2014 79 I 5.2790 8.8227 118.3137 58.9003 41.0513 174.4810 80 E 4.5843 8.8658 125.4363 54.0621 31.7221 174.8204 81 L 4.4381 8.6117 129.8035 55.5617 43.0725 176.3314 82 H 4.7315 8.9553 122.5139 55.9878 28.5021 174.9015 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 3 Q 8.44 4.31 0.00 2.09 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.65 0.00 0.00 0.00 0.00 0.00 2.18 1.93 0.00 4 Q 7.86 4.58 0.00 2.10 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 7.19 0.00 0.00 0.00 0.00 0.00 2.16 2.01 0.00 5 H 8.26 4.90 0.00 3.06 3.24 0.00 5.87 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 P 0.00 4.53 0.00 2.10 2.25 0.00 3.75 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.02 0.00 7 T 9.01 4.44 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 8 I 8.20 4.78 1.86 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.54 0.93 0.00 0.00 9 H 9.50 4.94 0.00 3.18 3.31 0.00 5.59 0.00 0.00 0.00 0.00 6.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 T 8.65 5.07 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 11 L 8.89 4.96 0.00 1.60 1.55 1.02 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 12 K 8.61 4.66 0.00 1.37 1.27 0.00 1.12 0.00 0.00 0.61 0.00 0.00 2.24 0.00 0.00 2.25 0.00 0.00 0.00 0.00 0.80 1.24 7.81 13 I 8.76 4.62 1.99 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.62 1.22 0.00 0.00 14 E 9.46 5.22 0.00 2.29 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.38 0.00 15 T 8.88 3.95 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 16 E 8.11 3.76 0.00 1.79 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 2.15 0.00 17 F 7.73 4.32 0.00 3.32 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.77 4.25 0.00 3.15 3.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 K 8.57 3.87 0.00 1.78 1.81 0.00 1.87 0.00 0.00 1.65 0.00 0.00 2.91 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.38 1.34 7.81 20 A 7.75 4.14 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 V 7.94 3.77 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.97 0.00 0.00 22 K 7.65 3.70 0.00 1.22 1.55 0.00 1.55 0.00 0.00 1.57 0.00 0.00 3.01 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.32 1.28 7.81 23 E 8.06 4.18 0.00 2.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.33 0.00 24 R 7.77 3.88 0.00 1.91 1.98 0.00 3.14 0.00 0.00 3.21 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.54 0.00 25 R 8.01 4.05 0.00 1.91 1.97 0.00 3.12 0.00 0.00 3.14 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.54 0.00 26 K 7.75 4.24 0.00 1.62 1.44 0.00 1.57 0.00 0.00 1.84 0.00 0.00 2.72 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.04 0.51 7.81 27 T 8.19 4.86 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 28 F 7.29 5.44 0.00 3.12 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 E 9.52 4.63 0.00 1.74 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.33 0.00 30 I 8.44 4.91 1.89 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.81 0.94 0.00 0.00 31 R 8.91 4.82 0.00 1.54 1.81 0.00 3.34 0.00 0.00 3.12 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.47 0.00 32 K 8.49 3.70 0.00 1.20 1.52 0.00 1.53 0.00 0.00 1.47 0.00 0.00 2.59 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.23 1.14 7.81 33 N 8.86 4.86 0.00 2.75 2.76 0.00 0.00 7.16 8.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 D 7.60 4.63 0.00 2.72 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 R 7.20 4.19 0.00 0.67 1.31 0.00 3.08 0.00 0.00 3.07 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.34 0.00 36 N 7.99 4.05 0.00 2.68 2.72 0.00 0.00 7.14 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 F 8.11 4.53 0.00 3.08 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 Q 9.27 4.67 0.00 2.23 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.86 6.97 0.00 0.00 0.00 0.00 0.00 2.51 2.43 0.00 39 V 8.27 3.98 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.91 0.00 0.00 40 G 9.21 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 D 8.10 4.76 0.00 2.89 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 I 8.68 4.96 1.92 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.96 0.96 0.00 0.00 43 L 9.15 5.16 0.00 1.56 1.62 0.84 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 44 I 9.03 4.56 1.93 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 1.04 0.96 0.00 0.00 45 L 9.00 4.99 0.00 1.85 1.79 0.94 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 46 E 9.14 5.05 0.00 2.15 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.48 0.00 47 E 8.69 4.04 0.00 1.16 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.80 0.00 48 Y 8.61 4.87 0.00 2.91 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *50 N 8.29 4.19 0.00 2.66 2.76 0.00 0.00 6.87 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 G 7.25 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *53 Y 7.36 4.49 0.00 3.09 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 8.80 4.44 0.00 1.52 1.63 0.85 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 55 D 8.18 4.46 0.00 2.83 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 D 7.58 5.05 0.00 2.74 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 E 8.83 5.64 0.00 2.19 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.40 0.00 58 C 9.27 4.87 0.00 2.97 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 E 8.85 5.20 0.00 2.10 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.33 0.00 60 A 8.87 4.95 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 E 8.62 4.74 0.00 2.12 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.30 0.00 62 V 9.04 4.31 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.92 0.00 0.00 63 I 8.78 4.58 1.94 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.90 1.01 0.00 0.00 64 Y 7.57 4.78 0.00 3.09 2.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 I 7.48 5.13 1.75 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.74 0.89 0.00 0.00 66 T 8.83 4.73 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 67 D 8.66 4.83 0.00 2.87 2.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 Y 7.97 4.26 0.00 2.92 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 A 8.18 3.35 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 Q 7.72 4.20 0.00 2.23 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.68 6.89 0.00 0.00 0.00 0.00 0.00 2.57 2.51 0.00 71 R 8.10 4.14 0.00 1.84 1.89 0.00 2.93 0.00 0.00 3.21 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.47 0.00 72 E 8.66 4.09 0.00 1.95 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 73 G 9.13 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 Y 7.69 4.97 0.00 3.03 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 V 8.96 4.74 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 1.02 0.00 0.00 76 V 8.88 4.73 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 0.91 0.00 0.00 77 L 9.14 4.86 0.00 1.54 1.46 -0.05 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 78 G 9.30 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 I 8.82 5.28 1.85 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.75 0.92 0.00 0.00 80 E 8.87 4.58 0.00 2.05 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.23 0.00 81 L 8.61 4.44 0.00 1.63 1.53 0.86 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 82 H 8.96 4.73 0.00 3.13 3.17 0.00 5.76 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.