NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *-3 Y 4.4799 8.2445 119.1469 55.5159 39.4384 176.1971 *-2 F 4.7454 8.4094 116.4359 55.6031 39.3906 174.7386 -1 Q 5.1631 7.1934 120.6196 53.0848 34.9977 175.6028 0 G 3.5438 8.7349 108.2305 46.2791 0.0000 175.8410 -1 G 4.7831 7.2034 109.6196 42.4848 0.0000 174.5028 0 T 3.9338 8.5549 113.0305 62.9791 69.9407 175.6410 4 D 4.3931 7.5092 120.4128 56.4766 39.0968 178.1370 5 K 3.8601 8.2190 119.5976 58.5403 32.1503 177.4461 6 F 4.5835 7.9458 114.3209 57.3149 39.6273 176.7202 7 N 4.6579 8.1287 117.7701 55.1561 38.5187 175.0900 8 N 5.0974 7.9156 116.9207 52.7003 39.8287 174.3678 9 I 4.0823 7.8432 117.3079 59.9941 39.3133 175.1216 10 K 4.1852 8.4768 124.6608 57.2882 33.7932 175.6295 11 I 4.7664 8.3566 123.9899 60.5759 38.0732 174.7245 12 D 5.1106 8.9088 127.4403 52.1416 44.1383 176.5673 13 K 4.4547 8.4809 120.6051 56.1769 33.3185 177.4673 14 Y 4.1994 8.9545 123.2399 61.2926 38.3922 178.6080 15 E 3.8405 8.2671 117.3560 59.6065 29.9870 178.7674 16 N 4.4696 8.0075 115.9018 56.2132 38.7450 177.3588 17 L 4.0695 7.9218 120.2192 57.6769 41.4865 179.5537 18 I 3.4508 7.1615 119.6101 64.7020 36.8276 177.8935 19 N 4.4483 7.4773 114.1501 55.8046 38.3886 177.1657 20 V 3.8308 7.9059 119.1323 63.9041 32.1230 176.4828 21 L 4.4476 6.8918 116.8129 54.5458 42.3498 176.4411 22 K 4.7026 9.4542 120.6179 54.3762 35.9547 176.2870 23 T 4.2060 8.2221 119.0520 65.4886 68.6734 174.9688 24 G 4.0365 8.9631 115.0503 45.0002 0.0000 173.6650 25 D 4.7505 8.0493 119.9562 54.7181 42.3748 175.3539 26 I 4.9604 8.9664 122.7516 59.7760 39.4482 174.7868 27 F 5.2672 9.5763 130.5262 57.6897 41.1084 174.4001 28 L 5.0537 7.9288 123.7297 53.4512 46.1899 175.0272 29 C 5.1306 8.9202 119.4493 58.2490 33.2240 173.0821 30 S 4.9431 9.2242 116.4764 56.5206 62.6418 173.3253 31 G 4.2817 9.6549 112.6472 44.0869 0.0000 170.5650 32 N 4.8139 7.9564 117.0433 53.0523 38.9839 175.9328 33 Y 4.3240 7.2081 116.7818 57.1303 40.0886 176.2718 34 L 3.9836 8.5624 122.3962 58.3786 41.9106 180.0646 35 V 3.6519 7.9978 117.3444 66.2358 31.3281 178.1049 36 S 4.2522 8.0788 114.4271 61.5247 62.8055 176.5804 37 K 3.9729 8.4968 121.6496 59.2201 31.7524 179.0219 38 L 3.9248 8.1274 120.7298 58.3546 42.0761 179.0332 39 I 3.6051 7.7225 119.4740 64.4687 37.1768 178.6205 40 K 3.9936 7.9951 119.2015 59.1722 31.8268 179.2653 41 K 3.8208 8.4120 120.3891 59.6099 32.0175 179.1472 42 V 3.4817 7.7088 118.3842 65.0652 31.5373 176.7342 43 S 4.1713 7.2817 111.1392 56.9269 63.9499 173.4968 44 E 3.8059 7.5698 120.0813 57.0109 27.7317 173.0029 45 S 3.9434 7.6633 118.5250 57.4329 65.6920 174.0358 *47 F 4.6469 8.5923 117.8559 57.3575 39.5180 174.4830 48 S 4.8555 8.9134 119.7301 58.8761 64.5586 173.5472 49 H 5.1355 8.0927 119.3735 55.4901 33.3672 171.5491 50 T 5.3780 7.2039 115.7709 61.3906 70.6703 172.1587 51 G 4.2861 8.2426 110.8241 46.1178 0.0000 171.7501 52 I 5.1479 8.4954 120.5028 59.3370 39.3900 176.1306 53 I 4.2323 8.9759 128.6097 61.2083 38.7019 175.2117 54 V 4.5760 9.0265 125.7511 61.1013 34.6317 174.1810 55 K 4.8488 9.2444 131.0002 55.7268 33.2184 177.4248 *56 W 4.4589 9.0029 127.8045 55.0224 29.1793 173.9118 57 G 3.8483 8.2370 119.9208 46.9872 0.0000 175.6858 58 E 4.2102 8.9591 121.2577 56.7863 30.2435 176.0227 59 H 4.6902 8.1377 115.2552 56.0654 29.9488 174.1920 60 T 4.8918 8.4577 119.2765 62.0429 70.8291 173.3679 61 L 5.1581 9.1845 126.7361 53.1436 45.4781 175.3578 62 I 4.8644 8.6879 120.9299 59.1196 41.9432 173.6030 *64 E 4.3938 8.4764 119.0126 56.3241 31.3747 174.7944 65 S 4.8151 8.2496 115.1125 56.7526 63.5957 172.9245 66 V 4.5250 8.5719 128.4252 61.0177 32.5741 176.3605 67 E 4.1782 9.1166 127.4410 58.8053 29.5892 177.1890 68 D 4.9051 8.0657 116.8445 52.7845 39.3572 176.1751 69 D 4.5993 7.8546 118.7083 53.0388 46.5994 177.1781 70 G 3.2878 7.2686 105.4825 45.2985 0.0000 170.8623 71 V 4.2152 7.3658 120.1277 61.8004 31.7860 175.1285 72 R 4.9134 8.7576 124.2747 54.2650 33.1117 174.3640 73 I 4.8396 8.1740 118.6732 59.4642 40.5383 174.5478 74 V 4.5956 8.7558 121.1691 59.0033 37.0242 172.8178 75 P 4.7151 0.0000 0.0000 62.2421 32.0821 177.7534 76 L 3.9742 8.8845 124.4089 58.3221 41.8827 179.0497 77 E 3.7274 8.4816 118.1265 59.9467 29.2117 178.8761 78 H 4.1852 8.3339 115.8818 59.3933 28.7624 177.4355 79 Y 4.1755 8.2516 117.9580 60.8572 37.3441 178.7124 80 I 3.8554 7.6076 120.4898 63.3770 37.2727 177.3047 81 K 4.4657 7.9884 116.2509 56.5360 34.6959 177.1960 82 N 5.0656 8.0653 117.0754 52.9203 39.8175 172.7527 83 Y 4.0030 9.1433 123.6918 57.2798 40.3294 175.5965 84 E 3.4873 8.7392 128.9979 57.4978 27.8926 173.9671 85 N 4.2510 7.7548 109.1904 54.3719 36.6044 175.9852 86 S 4.3018 8.0112 112.5683 58.3436 63.6401 174.1980 87 N 4.2815 9.0274 117.3497 54.0888 36.6599 173.0678 88 N 5.2063 7.8193 113.8565 51.0769 43.4825 173.9662 89 R 4.5776 8.5678 120.4360 55.8331 30.7543 175.4737 90 Y 3.9506 9.0236 125.9217 58.7765 39.9727 175.5459 91 N 4.5857 8.9525 126.2691 51.3264 38.0814 174.1837 92 G 4.5822 7.4612 110.4476 45.9697 0.0000 168.2747 93 S 4.9927 7.9733 113.9315 56.6649 66.0268 173.3302 94 L 4.9624 7.7004 119.4756 53.0701 45.5367 175.5606 95 F 5.4775 9.0050 120.0408 56.0291 44.0842 173.5640 96 I 5.3020 9.4191 121.2449 59.7748 40.8417 174.5827 97 A 5.3155 9.2890 126.5550 50.3549 23.4638 174.5911 98 R 4.9134 9.0083 118.7004 54.7541 33.3822 174.2464 99 H 4.7943 8.9517 125.2861 55.6055 31.2435 175.4744 100 E 4.0147 9.2329 127.8378 59.4208 29.6805 179.2271 101 L 4.0510 8.2721 117.0246 57.4375 41.7680 177.6992 102 L 4.5347 7.5516 115.8010 54.5362 41.7634 177.5739 103 Q 4.1923 8.0470 118.6839 58.3851 28.8080 176.5550 104 N 4.9720 7.9166 115.5308 52.7143 39.2829 174.7931 105 V 4.3338 7.5922 117.2470 60.7582 34.2927 174.5876 106 N 4.6391 8.5447 124.4234 52.4356 38.0384 175.7198 107 D 4.4681 8.6491 119.2221 56.3365 40.9759 176.8155 108 D 4.8979 7.6839 118.2902 52.6258 40.1313 176.1366 109 S 4.2664 8.1114 114.7399 59.1210 63.0406 173.7709 110 E 4.4829 8.3397 121.9550 56.5894 29.3866 178.6817 *112 I 3.9681 8.0389 122.1754 61.5879 39.4891 179.0984 113 R 3.8971 7.7474 121.3559 61.4036 29.0629 181.0679 114 N 4.5042 7.9315 116.4678 55.7213 38.7179 177.1998 115 L 3.6443 7.6464 121.2903 58.3343 42.0647 179.0803 116 I 3.2232 7.4250 119.4889 63.8162 36.8560 178.1429 117 K 3.7773 7.7403 120.5296 59.5894 31.7303 178.9892 118 V 3.6908 6.8520 118.3565 65.3144 31.8057 177.7400 119 G 3.9246 7.6972 105.1933 48.0650 0.0000 175.3784 120 F 4.6131 8.4394 121.3296 60.4360 39.0150 177.9140 121 S 4.3443 8.5493 113.2541 60.4223 62.5060 175.3275 122 L 4.7121 7.7138 120.5807 53.5565 42.7517 176.6637 123 L 4.1160 7.3468 119.6069 55.0715 42.1154 176.0562 124 N 5.1470 8.3513 119.2581 51.5914 40.1596 174.1262 125 S 4.6159 8.5953 112.2979 58.3938 63.5529 175.4904 126 G 3.9126 8.3664 104.9151 45.8784 0.0000 173.3460 127 Y 4.7157 8.3299 118.8467 56.8375 39.2079 176.3396 128 D 4.7455 9.6764 124.4194 52.4757 42.0199 177.7666 129 K 3.8804 8.5725 119.1232 59.7582 31.9923 178.7550 130 N 4.2505 8.2574 116.4980 57.0104 38.8052 176.5697 131 E 3.9434 8.8960 120.1442 59.2909 29.5191 179.4322 132 I 3.5529 7.8640 119.6794 64.1676 37.1727 178.1337 133 A 3.9960 7.8602 121.4789 55.4512 18.2142 179.6640 134 Q 3.9334 8.1117 116.3163 59.1126 28.7642 179.1676 135 I 3.6123 7.9874 121.0728 64.5586 37.3453 178.7367 136 V 3.6756 7.9471 118.6684 65.7882 31.2086 177.9548 137 A 4.0156 8.2096 120.7276 55.2123 18.2369 179.6778 138 R 3.9506 8.1549 116.6060 59.4827 30.1451 179.0621 139 I 4.1255 8.0205 119.6581 64.8278 37.0171 178.6967 140 G 3.6855 7.8596 104.4116 47.6245 0.0000 174.9311 141 L 4.3559 8.4130 119.2365 54.2027 41.9519 177.1334 142 G 3.6930 7.6087 106.6596 46.1907 0.0000 173.2593 143 I 4.3406 7.5260 119.4439 59.4170 38.2881 176.7104 144 G 3.6690 8.6440 114.3681 44.4804 0.0000 173.0957 145 R 4.0780 8.1760 118.5091 56.3211 28.7003 176.5735 *146 H 4.4142 8.7377 122.7367 55.8553 28.6908 172.6740 147 E 4.6628 7.8415 115.0280 55.3211 31.8428 180.8710 148 D 4.7683 8.3163 113.1698 55.0624 39.6334 173.6131 149 N 4.8261 7.9068 117.5535 53.1248 38.8431 174.0853 150 N 4.7685 8.3263 114.1427 53.1416 39.2374 175.1774 151 E 4.7200 8.1811 118.1793 54.7817 31.2199 175.6285 152 Y 4.9225 8.6103 121.8841 55.8555 40.8199 176.1184 153 I 4.0734 9.3445 126.1481 60.9797 38.3297 176.5899 154 C 4.2654 10.0510 122.3495 61.3278 29.1016 176.9983 155 S 4.1788 8.2056 116.5531 60.7321 62.5124 175.9821 156 E 3.9885 8.2182 122.3664 59.1106 29.1802 179.0647 157 F 3.8412 8.3019 120.1454 61.3070 39.7573 176.9127 158 V 3.4791 7.8647 117.8122 66.1907 31.1263 177.4758 159 N 4.5860 8.5496 116.7691 56.8893 38.8560 176.5409 160 E 3.9042 8.4133 120.2074 59.6427 29.3025 179.2236 161 C 3.8661 7.4781 115.4309 62.9050 28.4711 175.9743 162 F 4.0189 8.1804 119.1088 60.0599 38.3629 177.4593 163 K 3.8731 8.8700 120.0277 59.6433 31.7150 178.3029 164 K 4.6190 7.6664 114.6289 56.5135 31.7182 177.1238 165 I 4.4197 7.5448 111.5693 60.3792 37.9675 176.7053 166 G 3.7711 8.4591 110.3571 45.7595 0.0000 174.3963 167 V 3.6956 7.4935 121.6706 62.4392 31.1448 175.4725 168 E 4.4787 8.2508 123.4108 54.4528 31.2384 172.1196 169 F 5.0177 7.7324 119.1822 55.9964 41.3469 177.4211 170 L 4.3196 7.9677 129.0661 56.0930 38.7523 176.4829 171 T 4.3022 7.7367 123.2141 59.8945 67.5635 175.6755 172 D 4.5445 7.9322 128.7719 57.0538 40.8198 180.0269 173 S 4.2508 8.2303 115.1554 60.7007 62.3008 176.2857 *176 F 4.2033 7.6207 120.0759 57.8975 39.9644 173.8047 177 I 4.5368 7.1707 123.5789 59.8402 40.8444 174.1965 178 F 5.3976 8.7945 124.9954 54.2375 41.8330 174.6040 179 P 4.1828 0.0000 0.0000 65.8888 30.9101 178.2413 180 E 3.9319 8.4242 117.5434 60.0990 29.1574 178.7610 181 H 4.4870 7.8825 113.9665 58.5041 28.8978 177.8007 182 I 3.2538 7.3291 121.2211 63.9940 36.8345 177.8256 183 A 3.6929 7.6899 121.4057 55.1698 18.0937 178.6855 184 A 4.1623 8.2535 116.5691 53.6955 18.9364 177.4675 185 D 4.4512 7.7804 116.9724 54.2155 41.7122 176.9947 186 H 4.1356 8.7182 123.3754 59.1110 29.0344 175.7221 187 H 4.7321 9.0551 115.3872 56.1497 29.7422 174.9250 188 V 4.6002 7.8664 120.2760 61.4246 32.4067 174.8280 189 L 4.6983 8.7188 128.8350 52.3371 43.8682 174.5417 190 P 4.5099 0.0000 0.0000 63.0552 31.6019 175.4420 191 I 4.3999 8.7615 123.8205 62.2475 38.7791 175.6817 192 A 4.7711 7.7416 120.5074 51.2064 22.5151 174.3916 193 Q 4.6443 8.7928 121.2361 55.1642 30.9947 174.7515 194 I 4.5254 7.9328 126.9303 60.2075 38.1845 175.6118 195 E 4.1713 9.2900 127.7463 56.5837 29.0667 176.4233 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 Y 8.24 4.48 0.00 2.35 2.05 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 *-2 F 8.41 4.75 0.00 2.33 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 0.00 0.00 0.00 0.00 -1 Q 7.19 5.16 0.00 1.92 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.88 0.00 0.00 0.00 0.00 0.00 2.16 2.22 0.00 0 G 8.73 3.54 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 -1 G 7.20 4.78 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 0 T 8.55 3.93 4.24 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 1.21 0.00 0.00 4 D 7.51 4.39 0.00 2.87 2.94 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 5 K 8.22 3.86 0.00 1.80 2.14 0.00 1.71 0.00 0.00 1.50 0.00 0.00 2.99 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.16 1.46 7.81 6 F 7.95 4.58 0.00 2.86 2.72 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 7 N 8.13 4.66 0.00 2.87 2.90 0.00 0.00 6.69 8.02 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 8 N 7.92 5.10 0.00 2.67 2.79 0.00 0.00 6.86 7.45 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 9 I 7.84 4.08 1.92 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 1.51 0.70 1.31 0.00 0.00 10 K 8.48 4.19 0.00 1.90 1.95 0.00 1.56 0.00 0.00 1.84 0.00 0.00 3.16 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.53 1.52 7.81 11 I 8.36 4.77 1.90 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.89 0.93 0.00 0.00 12 D 8.91 5.11 0.00 2.60 2.56 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 13 K 8.48 4.45 0.00 2.01 1.78 0.00 1.71 0.00 0.00 1.77 0.00 0.00 2.90 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.73 1.45 7.81 14 Y 8.95 4.20 0.00 3.08 3.05 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 15 E 8.27 3.84 0.00 1.96 1.99 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 2.36 2.56 0.00 16 N 8.01 4.47 0.00 2.89 2.84 0.00 0.00 7.15 6.74 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 17 L 7.92 4.07 0.00 1.79 1.68 1.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 18 I 7.16 3.45 1.81 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 1.06 0.80 0.00 0.00 19 N 7.48 4.45 0.00 2.73 2.85 0.00 0.00 7.05 7.56 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 20 V 7.91 3.83 2.16 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 0.85 0.00 0.00 0.92 0.00 0.00 21 L 6.89 4.45 0.00 1.71 1.59 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 22 K 9.45 4.70 0.00 1.72 1.65 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.35 1.54 7.81 23 T 8.22 4.21 4.35 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 1.21 0.00 0.00 24 G 8.96 4.04 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 25 D 8.05 4.75 0.00 2.77 2.78 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 26 I 8.97 4.96 1.94 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 1.24 1.15 0.86 0.00 0.00 27 F 9.58 5.27 0.00 2.95 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 L 7.93 5.05 0.00 1.39 1.15 0.09 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 29 C 8.92 5.13 0.00 2.78 2.53 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 30 S 9.22 4.94 0.00 3.79 3.79 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 31 G 9.65 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 0.00 0.00 0.00 0.00 32 N 7.96 4.81 0.00 2.32 2.63 0.00 0.00 7.00 6.97 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 33 Y 7.21 4.32 0.00 3.02 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 34 L 8.56 3.98 0.00 1.74 1.76 0.95 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 35 V 8.00 3.65 2.17 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 1.17 0.00 0.00 0.99 0.00 0.00 36 S 8.08 4.25 0.00 4.29 4.11 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 0.00 0.00 0.00 37 K 8.50 3.97 0.00 1.93 1.84 0.00 1.66 0.00 0.00 1.55 0.00 0.00 2.84 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.43 1.59 7.81 38 L 8.13 3.92 0.00 1.77 1.87 0.93 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 39 I 7.72 3.61 2.11 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.99 1.03 0.00 0.00 40 K 8.00 3.99 0.00 1.91 1.88 0.00 1.68 0.00 0.00 1.52 0.00 0.00 2.96 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.69 7.81 41 K 8.41 3.82 0.00 1.72 1.88 0.00 1.61 0.00 0.00 1.54 0.00 0.00 2.86 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.37 1.39 7.81 42 V 7.71 3.48 1.82 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 0.77 0.00 0.00 0.98 0.00 0.00 43 S 7.28 4.17 0.00 3.70 2.63 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 44 E 7.57 3.81 0.00 2.06 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 2.19 2.15 0.00 45 S 7.66 3.94 0.00 3.90 3.47 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 *47 F 8.59 4.65 0.00 3.04 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 S 8.91 4.86 0.00 4.00 4.13 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 0.00 0.00 0.00 0.00 49 H 8.09 5.14 0.00 3.38 3.14 0.00 5.86 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 T 7.20 5.38 4.12 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 1.20 0.00 0.00 51 G 8.24 4.29 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 52 I 8.50 5.15 1.99 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.88 0.92 0.00 0.00 53 I 8.98 4.23 1.91 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.00 0.95 0.00 0.00 54 V 9.03 4.58 2.15 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 0.88 0.00 0.00 0.95 0.00 0.00 55 K 9.24 4.85 0.00 1.66 1.75 0.00 1.75 0.00 0.00 1.73 0.00 0.00 2.96 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.53 7.81 *56 W 9.00 4.46 0.00 2.42 2.20 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 G 8.24 3.85 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 58 E 8.96 4.21 0.00 2.00 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 2.20 1.89 0.00 59 H 8.14 4.69 0.00 3.36 3.27 0.00 5.53 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 T 8.46 4.89 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 1.22 0.00 0.00 61 L 9.18 5.16 0.00 1.68 1.67 0.96 0.46 0.00 0.00 0.00 0.00 0.00 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3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.54 0.00 114 N 7.93 4.50 0.00 2.61 2.79 0.00 0.00 6.60 7.91 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 0.00 115 L 7.65 3.64 0.00 1.46 1.60 0.05 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 116 I 7.42 3.22 1.73 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 -0.07 -0.00 0.00 0.00 117 K 7.74 3.78 0.00 1.90 1.96 0.00 1.61 0.00 0.00 1.54 0.00 0.00 2.88 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.47 7.81 118 V 6.85 3.69 1.92 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 0.89 0.00 0.00 0.87 0.00 0.00 119 G 7.70 3.92 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 0.00 120 F 8.44 4.61 0.00 3.20 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 0.00 121 S 8.55 4.34 0.00 4.10 4.29 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 0.00 122 L 7.71 4.71 0.00 1.86 1.81 0.76 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 123 L 7.35 4.12 0.00 1.69 1.57 0.88 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 124 N 8.35 5.15 0.00 2.70 2.74 0.00 0.00 6.85 6.99 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 0.00 125 S 8.60 4.62 0.00 3.82 3.85 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 0.00 126 G 8.37 3.91 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 0.00 0.00 0.00 127 Y 8.33 4.72 0.00 2.96 2.79 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 0.00 128 D 9.68 4.75 0.00 2.94 2.85 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 0.00 129 K 8.57 3.88 0.00 1.83 1.93 0.00 1.69 0.00 0.00 1.75 0.00 0.00 2.88 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.55 1.53 7.81 130 N 8.26 4.25 0.00 2.84 3.05 0.00 0.00 7.18 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 0.00 131 E 8.90 3.94 0.00 2.23 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 2.54 2.52 0.00 132 I 7.86 3.55 2.02 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.97 0.95 0.00 0.00 133 A 7.86 4.00 1.40 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 0.00 134 Q 8.11 3.93 0.00 2.30 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.75 0.00 0.00 0.00 0.00 0.00 2.37 2.54 0.00 135 I 7.99 3.61 1.72 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.50 0.88 0.00 0.00 136 V 7.95 3.68 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 1.05 0.00 0.00 0.99 0.00 0.00 137 A 8.21 4.02 1.42 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 0.00 138 R 8.15 3.95 0.00 2.14 2.32 0.00 3.49 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.87 0.00 139 I 8.02 4.13 2.22 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.04 1.11 0.00 0.00 140 G 7.86 3.69 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 0.00 141 L 8.41 4.36 0.00 1.64 1.75 0.94 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 142 G 7.61 3.69 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 0.00 143 I 7.53 4.34 1.96 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 1.27 0.82 0.96 0.00 0.00 144 G 8.64 3.67 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 0.00 0.00 0.00 145 R 8.18 4.08 0.00 1.79 1.84 0.00 2.62 0.00 0.00 3.00 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.48 0.00 *146 H 8.74 4.41 0.00 2.95 3.01 0.00 7.18 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 147 E 7.84 4.66 0.00 1.96 1.78 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 2.14 1.84 0.00 148 D 8.32 4.77 0.00 2.69 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 0.00 149 N 7.91 4.83 0.00 2.76 2.81 0.00 0.00 6.13 8.04 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 0.00 150 N 8.33 4.77 0.00 2.79 3.03 0.00 0.00 6.77 7.66 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 0.00 151 E 8.18 4.72 0.00 1.86 1.62 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 2.21 2.22 0.00 152 Y 8.61 4.92 0.00 3.13 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 0.00 153 I 9.34 4.07 1.88 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.61 1.11 0.00 0.00 154 C 10.05 4.27 0.00 3.35 3.63 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 0.00 155 S 8.21 4.18 0.00 4.04 4.25 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 0.00 156 E 8.22 3.99 0.00 2.40 2.23 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 2.08 2.07 0.00 157 F 8.30 3.84 0.00 3.00 3.29 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 0.00 158 V 7.86 3.48 2.22 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 1.07 0.00 0.00 1.12 0.00 0.00 159 N 8.55 4.59 0.00 3.04 3.04 0.00 0.00 7.23 7.88 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 0.00 160 E 8.41 3.90 0.00 1.97 1.91 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 2.52 2.77 0.00 161 C 7.48 3.87 0.00 2.81 2.62 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 0.00 162 F 8.18 4.02 0.00 3.18 3.06 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 0.00 0.00 0.00 0.00 163 K 8.87 3.87 0.00 1.95 2.01 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.44 1.50 7.81 164 K 7.67 4.62 0.00 1.71 1.76 0.00 1.71 0.00 0.00 1.75 0.00 0.00 3.10 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.50 1.55 7.81 165 I 7.54 4.42 1.76 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.60 0.81 0.00 0.00 166 G 8.46 3.77 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 0.00 167 V 7.49 3.70 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 0.23 0.00 0.00 0.81 0.00 0.00 168 E 8.25 4.48 0.00 2.02 1.70 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 2.17 1.88 0.00 169 F 7.73 5.02 0.00 3.22 2.85 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 0.00 170 L 7.97 4.32 0.00 1.79 1.51 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 171 T 7.74 4.30 4.24 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 1.21 0.00 0.00 172 D 7.93 4.54 0.00 2.69 2.61 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 0.00 173 S 8.23 4.25 0.00 3.62 3.83 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 *176 F 7.62 4.20 0.00 3.05 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 0.00 177 I 7.17 4.54 1.84 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.89 0.80 0.00 0.00 178 F 8.79 5.40 0.00 3.23 2.93 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 0.00 0.00 0.00 179 P 0.00 4.18 0.00 2.40 2.10 0.00 3.96 0.00 0.00 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.25 0.00 180 E 8.42 3.93 0.00 2.09 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.43 0.00 181 H 7.88 4.49 0.00 3.28 3.44 0.00 5.90 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 182 I 7.33 3.25 1.61 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.78 0.33 0.00 0.00 183 A 7.69 3.69 0.60 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 0.00 184 A 8.25 4.16 1.30 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 0.00 185 D 7.78 4.45 0.00 2.99 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 0.00 186 H 8.72 4.14 0.00 3.08 3.25 0.00 5.76 0.00 0.00 0.00 0.00 7.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 H 9.06 4.73 0.00 3.04 3.09 0.00 5.79 0.00 0.00 0.00 0.00 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 188 V 7.87 4.60 2.30 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 0.80 0.00 0.00 1.05 0.00 0.00 189 L 8.72 4.70 0.00 1.60 1.50 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 190 P 0.00 4.51 0.00 1.62 1.04 0.00 3.44 0.00 0.00 3.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.00 0.00 191 I 8.76 4.40 2.12 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.62 0.97 0.00 0.00 192 A 7.74 4.77 1.27 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 0.00 0.00 0.00 193 Q 8.79 4.64 0.00 2.36 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.89 0.00 0.00 0.00 0.00 0.00 2.11 1.75 0.00 194 I 7.93 4.53 1.89 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.75 1.06 0.00 0.00 195 E 9.29 4.17 0.00 2.08 1.88 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 2.34 2.29 0.00 * Residues marked with a * may have inaccurate shift predictions.