NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 I 4.1717 8.0093 120.7916 60.4930 39.4955 174.5758 2 Q 4.8294 8.1152 115.5704 53.3659 31.3655 172.8664 3 K 4.6935 8.9178 121.2614 55.1355 35.2150 176.2275 4 T 5.0387 8.6338 118.7963 59.0505 68.7465 172.4008 5 P 4.7996 0.0000 0.0000 63.1295 32.3371 175.5742 6 Q 4.6058 9.2342 122.6617 54.9468 30.7551 174.7326 7 I 5.1264 8.2823 122.6933 59.6758 40.7816 174.7515 8 Q 4.7995 9.3908 125.2044 54.0702 32.5369 174.4832 9 V 5.0052 8.7952 123.5157 61.4855 33.4683 173.9189 10 Y 5.3511 8.2339 125.4619 55.9442 41.8443 174.2044 11 S 4.7887 8.8450 114.8855 57.3798 64.8224 174.3244 12 R 4.1234 8.8590 121.4818 59.2174 30.1722 176.4028 13 H 4.9525 7.9082 113.5439 52.9303 30.9435 172.8425 14 P 4.4010 0.0000 0.0000 62.0218 31.4259 175.1917 15 P 4.5064 0.0000 0.0000 63.1383 32.0273 175.8253 16 E 4.4766 8.4119 120.2726 55.0577 31.8114 174.1535 17 N 4.6495 8.7866 124.8217 55.0620 38.9148 175.5602 18 G 3.9259 9.4145 112.6876 44.8508 0.0000 172.9296 19 K 4.3781 7.6467 121.2052 53.7508 33.3502 174.1397 20 P 4.3171 0.0000 0.0000 62.7993 32.0793 174.9360 21 N 5.0166 9.1564 121.5940 52.5731 43.4524 172.2180 22 I 5.1802 8.3252 118.7008 59.4848 41.1806 174.3862 23 L 4.2306 8.4814 129.4206 53.4298 43.4558 174.7613 24 N 5.0597 8.5779 124.4251 51.9024 40.8963 173.3465 25 C 5.1744 9.6623 124.0117 55.0675 47.1173 171.9265 26 Y 5.4421 9.3968 129.3093 56.1739 40.6111 174.2941 27 V 4.8946 8.9921 128.3861 61.3974 33.9985 174.5944 28 T 5.0810 8.7092 117.4618 60.1514 73.0475 173.1536 29 Q 3.9578 9.0978 118.3989 57.1511 27.2992 172.4268 30 F 5.3592 7.3379 109.7540 55.2645 41.7541 173.3211 31 H 5.3551 9.0718 118.3601 54.6823 33.5595 171.5903 32 P 4.5699 0.0000 0.0000 61.2513 32.8657 175.0801 33 P 3.9850 0.0000 0.0000 64.4202 31.3988 176.1207 34 H 4.3166 7.3537 120.7959 56.0874 30.0875 173.9423 35 I 4.5412 7.7345 125.4837 59.7342 41.3029 173.1622 36 E 4.6497 8.8629 127.4392 54.5497 32.1282 174.9070 37 I 4.8571 8.3578 124.8324 59.5405 40.0243 174.9238 38 Q 4.7785 9.2103 125.8991 54.2421 32.4458 174.3933 39 M 5.1674 8.4716 120.5616 53.5663 35.6031 174.6088 40 L 5.2837 9.3846 122.7693 52.7112 46.0802 175.2830 41 K 4.5849 9.1187 123.6290 55.0990 34.8776 175.8625 42 N 4.2198 9.9355 126.1856 54.2994 36.7757 175.4301 43 G 3.9480 8.5499 103.9799 45.1584 0.0000 173.6096 44 K 4.4534 8.0007 121.7897 53.6560 34.0487 175.1177 45 K 4.3785 8.5564 127.2747 56.3105 32.3392 176.3243 46 I 3.9153 8.5169 129.3040 60.5261 37.5047 174.3123 47 P 4.2104 0.0000 0.0000 65.3080 31.2572 177.1852 48 K 4.2585 7.7610 126.5569 53.8003 31.3647 174.1289 49 V 4.3689 7.8819 124.5994 60.6766 33.7252 174.4522 50 E 4.3443 8.9431 128.0853 55.9836 30.9713 175.1282 51 M 5.0690 8.4198 123.3696 53.5512 34.5994 175.2719 52 S 4.5448 8.9410 121.3458 58.0380 64.2728 174.0542 53 D 4.5920 8.5478 120.8127 53.8708 41.4430 175.9813 54 M 4.1951 8.4353 120.9252 56.8432 32.7292 175.5249 55 S 4.8917 8.3549 120.6457 57.0794 68.0368 172.8231 56 F 5.3428 8.1256 115.4394 55.3075 40.9597 174.7654 57 S 4.5296 9.2704 117.9124 57.3386 63.7800 175.2948 58 K 3.7865 8.2708 119.6759 58.6237 32.3197 177.1150 59 D 4.4580 7.8077 118.5496 52.8829 39.4787 177.3713 60 W 4.0339 8.0692 119.9364 57.0587 28.2242 174.8631 61 S 4.3741 8.1879 113.6106 57.8849 63.5047 173.5527 62 F 4.8946 8.3760 121.3274 57.0830 39.9940 174.2587 63 Y 5.3504 8.2274 117.5222 56.0847 41.7028 173.8566 64 I 5.0163 9.5602 121.5167 59.7057 42.1015 173.7401 65 L 5.3557 9.1721 128.0259 53.4432 44.0760 174.7514 66 A 5.4059 9.1442 128.6473 50.6582 21.9348 174.7022 67 H 5.0045 9.0939 115.6248 55.1374 32.4896 172.2566 68 T 4.8123 8.4255 112.8890 60.6529 71.1714 172.6661 69 E 4.7421 8.7323 125.6533 56.7560 30.4538 176.0966 70 F 4.8324 8.8252 116.3967 56.5137 41.8558 173.3263 71 T 4.4810 8.1534 116.0487 60.6247 71.3214 171.6342 72 P 4.7529 0.0000 0.0000 62.9612 32.7018 175.6922 73 T 4.9949 8.5990 111.2620 59.3062 71.7268 173.8637 74 E 4.1324 8.8018 119.1761 58.8845 29.8196 177.6935 75 T 4.2902 7.7939 112.2560 62.9141 68.5149 174.3001 76 D 4.6843 8.3139 122.3048 54.0420 41.4986 175.5293 77 T 4.8160 8.5413 114.8319 60.6854 71.1866 173.3409 78 Y 5.3854 9.0007 120.7824 56.4703 41.8242 174.2999 79 A 5.1508 9.0811 123.3154 50.7360 23.5939 173.9509 80 C 5.2837 9.0072 119.5473 54.6848 44.8477 172.8620 81 R 5.0262 9.1759 125.6122 54.6316 32.7697 173.7650 82 V 4.8010 9.1850 127.2473 60.8491 34.5630 173.9696 83 K 4.8676 8.9869 128.7555 55.0354 35.0351 174.1010 84 H 4.9283 8.3630 124.3078 55.1513 32.7336 174.0613 85 D 4.4303 8.4951 123.4742 57.2222 40.9676 178.2607 86 S 4.3086 8.4117 113.1208 60.0645 63.4013 173.3242 87 M 4.6546 7.8199 120.9667 53.0529 33.9225 175.0709 88 A 4.1527 8.9940 127.3463 54.7089 18.6165 177.0988 89 E 4.8016 7.6538 111.8026 53.4872 32.9649 174.0672 90 P 4.5594 0.0000 0.0000 62.7401 32.4730 175.5011 91 K 4.5535 8.9537 123.7213 55.0698 34.4121 174.9028 92 T 5.0785 8.4402 123.7462 61.8309 70.8165 174.2931 93 V 4.3643 8.6359 124.5019 60.2182 34.8423 174.1255 94 Y 4.9540 8.5599 121.5614 56.6687 39.3056 175.1151 95 W 4.5972 9.4405 134.0943 57.5571 31.8468 175.0021 96 D 4.4853 8.5860 125.6670 51.8876 42.6106 176.3107 97 R 3.5084 7.6462 123.9945 59.1156 29.4690 177.5265 98 D 4.3042 7.7869 118.3328 56.7355 41.0270 176.8107 *99 M 4.3138 7.8654 122.9806 54.6755 32.0795 180.6293 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 1 I 8.01 4.17 1.89 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.35 0.96 0.00 0.00 2 Q 8.12 4.83 0.00 2.26 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.42 6.59 0.00 0.00 0.00 0.00 0.00 2.25 2.51 0.00 3 K 8.92 4.69 0.00 1.85 1.91 0.00 1.72 0.00 0.00 1.63 0.00 0.00 2.85 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.44 7.81 4 T 8.63 5.04 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 5 P 0.00 4.80 0.00 2.00 1.77 0.00 3.75 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.73 0.00 6 Q 9.23 4.61 0.00 1.96 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.80 0.00 0.00 0.00 0.00 0.00 2.36 2.49 0.00 7 I 8.28 5.13 1.89 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 1.32 0.59 0.93 0.00 0.00 8 Q 9.39 4.80 0.00 2.32 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.74 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 9 V 8.80 5.01 2.29 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 0.85 0.00 0.00 1.03 0.00 0.00 10 Y 8.23 5.35 0.00 3.19 3.13 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 11 S 8.84 4.79 0.00 4.20 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 R 8.86 4.12 0.00 1.76 1.85 0.00 3.09 0.00 0.00 3.12 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.51 0.00 13 H 7.91 4.95 0.00 3.19 3.22 0.00 5.72 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 P 0.00 4.40 0.00 2.09 2.06 0.00 3.76 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.13 0.00 15 P 0.00 4.51 0.00 2.48 2.64 0.00 3.92 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.27 0.00 16 E 8.41 4.48 0.00 1.99 1.79 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 2.29 2.35 0.00 17 N 8.79 4.65 0.00 2.78 2.87 0.00 0.00 7.35 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 18 G 9.41 3.93 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 0.00 0.00 0.00 19 K 7.65 4.38 0.00 1.68 1.85 0.00 1.80 0.00 0.00 1.80 0.00 0.00 2.76 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.32 1.35 7.81 20 P 0.00 4.32 0.00 1.93 1.94 0.00 3.70 0.00 0.00 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.90 0.00 21 N 9.16 5.02 0.00 2.51 2.05 0.00 0.00 6.66 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 I 8.33 5.18 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 1.28 0.63 0.93 0.00 0.00 23 L 8.48 4.23 0.00 0.27 0.53 -0.40 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.58 5.06 0.00 1.44 2.01 0.00 0.00 5.96 7.53 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 25 C 9.66 5.17 0.00 2.75 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 26 Y 9.40 5.44 0.00 3.27 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 V 8.99 4.89 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 0.73 0.00 0.00 0.92 0.00 0.00 28 T 8.71 5.08 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 0.30 0.00 0.00 29 Q 9.10 3.96 0.00 2.22 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.82 0.00 0.00 0.00 0.00 0.00 2.25 2.39 0.00 30 F 7.34 5.36 0.00 2.90 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 31 H 9.07 5.36 0.00 3.46 3.28 0.00 5.77 0.00 0.00 0.00 0.00 6.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 4.57 0.00 2.02 2.00 0.00 3.75 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.91 0.00 33 P 0.00 3.98 0.00 1.65 0.49 0.00 3.51 0.00 0.00 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.07 0.00 34 H 7.35 4.32 0.00 3.12 3.19 0.00 5.76 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 I 7.73 4.54 1.57 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.69 0.78 0.00 0.00 36 E 8.86 4.65 0.00 1.85 1.74 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 0.00 2.13 2.09 0.00 37 I 8.36 4.86 1.82 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 1.23 0.49 0.87 0.00 0.00 38 Q 9.21 4.78 0.00 2.06 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.75 0.00 0.00 0.00 0.00 0.00 2.23 2.26 0.00 39 M 8.47 5.17 0.00 1.86 1.87 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.46 0.00 40 L 9.38 5.28 0.00 1.52 1.51 0.90 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 41 K 9.12 4.58 0.00 1.72 1.58 0.00 1.92 0.00 0.00 1.66 0.00 0.00 2.81 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.08 0.61 7.81 42 N 9.94 4.22 0.00 2.76 2.80 0.00 0.00 7.20 7.20 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 43 G 8.55 3.95 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 0.00 0.00 0.00 44 K 8.00 4.45 0.00 1.72 1.63 0.00 1.64 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.33 1.33 7.81 45 K 8.56 4.38 0.00 1.74 1.72 0.00 1.82 0.00 0.00 1.69 0.00 0.00 2.99 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.41 1.55 7.81 46 I 8.52 3.92 1.94 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 1.41 0.74 0.93 0.00 0.00 47 P 0.00 4.21 0.00 2.17 2.18 0.00 3.75 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 48 K 7.76 4.26 0.00 1.69 1.77 0.00 1.60 0.00 0.00 1.62 0.00 0.00 3.00 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.32 1.43 7.81 49 V 7.88 4.37 2.04 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 0.81 0.00 0.00 0.93 0.00 0.00 50 E 8.94 4.34 0.00 1.51 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 2.14 2.16 0.00 51 M 8.42 5.07 0.00 1.97 1.90 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.56 0.00 52 S 8.94 4.54 0.00 3.99 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 53 D 8.55 4.59 0.00 2.71 2.66 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 0.00 0.00 0.00 0.00 54 M 8.44 4.20 0.00 2.06 2.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.83 2.73 0.00 55 S 8.35 4.89 0.00 2.72 3.27 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 56 F 8.13 5.34 0.00 2.50 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 0.00 0.00 0.00 57 S 9.27 4.53 0.00 4.06 3.78 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 58 K 8.27 3.79 0.00 1.61 1.73 0.00 1.46 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.28 1.29 7.81 59 D 7.81 4.46 0.00 2.77 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 W 8.07 4.03 0.00 3.38 3.19 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.19 4.37 0.00 3.94 4.01 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 62 F 8.38 4.89 0.00 2.16 2.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 Y 8.23 5.35 0.00 3.04 2.92 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 64 I 9.56 5.02 2.08 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 1.39 1.32 1.01 0.00 0.00 65 L 9.17 5.36 0.00 2.04 1.68 0.97 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 66 A 9.14 5.41 1.24 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 0.00 0.00 0.00 67 H 9.09 5.00 0.00 3.19 3.32 0.00 5.27 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 T 8.43 4.81 4.14 0.00 0.00 0.00 0.00 0.00 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 69 E 8.73 4.74 0.00 1.93 1.90 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 2.34 2.32 0.00 70 F 8.83 4.83 0.00 2.89 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 71 T 8.15 4.48 4.20 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 1.16 0.00 0.00 72 P 0.00 4.75 0.00 2.34 2.37 0.00 3.32 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 1.71 0.00 73 T 8.60 4.99 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 1.31 0.00 0.00 74 E 8.80 4.13 0.00 2.12 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 0.00 2.31 2.26 0.00 75 T 7.79 4.29 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 1.24 0.00 0.00 76 D 8.31 4.68 0.00 2.89 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 T 8.54 4.82 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 1.26 0.00 0.00 78 Y 9.00 5.39 0.00 3.09 2.76 0.00 0.00 0.00 0.00 0.00 0.00 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 A 9.08 5.15 1.05 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 0.00 0.00 80 C 9.01 5.28 0.00 2.93 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 R 9.18 5.03 0.00 1.75 1.67 0.00 3.05 0.00 0.00 3.06 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.47 0.00 82 V 9.19 4.80 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 0.80 0.00 0.00 0.85 0.00 0.00 83 K 8.99 4.87 0.00 1.73 1.53 0.00 1.69 0.00 0.00 1.67 0.00 0.00 2.78 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.28 1.30 7.81 84 H 8.36 4.93 0.00 3.06 2.99 0.00 5.73 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 D 8.50 4.43 0.00 2.61 2.70 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 0.00 0.00 0.00 86 S 8.41 4.31 0.00 4.07 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 0.00 87 M 7.82 4.65 0.00 2.05 2.06 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.44 0.00 88 A 8.99 4.15 1.29 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 89 E 7.65 4.80 0.00 1.92 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 0.00 2.19 2.22 0.00 90 P 0.00 4.56 0.00 1.90 1.95 0.00 3.62 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.06 0.00 91 K 8.95 4.55 0.00 1.76 1.59 0.00 1.60 0.00 0.00 1.64 0.00 0.00 2.82 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.30 1.35 7.81 92 T 8.44 5.08 4.06 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 0.63 0.00 0.00 93 V 8.64 4.36 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.99 0.00 0.00 94 Y 8.56 4.95 0.00 3.00 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 95 W 9.44 4.60 0.00 3.24 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 D 8.59 4.49 0.00 2.65 2.45 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 0.00 0.00 0.00 0.00 97 R 7.65 3.51 0.00 1.77 0.95 0.00 2.99 0.00 0.00 3.16 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.48 0.00 98 D 7.79 4.30 0.00 2.78 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *99 M 7.87 4.31 0.00 1.82 1.91 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.55 0.00 * Residues marked with a * may have inaccurate shift predictions.