NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.7621 8.3049 120.2813 55.5118 33.7032 174.3173 2 R 4.4147 8.6432 118.9639 53.7811 35.2104 172.3283 3 R 4.8929 8.9693 123.5128 55.3528 32.3919 174.3313 4 Y 5.3157 9.3981 122.8911 56.3314 43.0860 173.8556 5 E 4.7840 9.5318 120.9532 54.6780 32.4344 175.2410 6 V 4.5816 8.5797 125.5263 61.3636 33.6583 174.0227 7 N 5.5412 9.3213 127.0225 51.9401 40.4422 174.1368 8 I 4.8652 8.6159 124.9864 59.3401 40.7066 174.7136 9 V 4.2902 8.5541 126.7311 61.0225 33.6206 174.6116 10 L 5.1919 8.9136 127.4866 52.2680 45.5156 175.1927 11 N 4.6034 8.8872 119.5246 54.0297 39.1676 173.8944 12 P 4.6225 0.0000 0.0000 64.7108 31.8550 176.4676 13 N 4.7136 8.6742 116.2515 53.2915 38.7566 175.3031 14 L 4.2293 7.2812 117.7798 54.4360 42.5609 176.5121 15 D 4.8659 8.0687 120.3717 51.7072 42.9941 177.3958 16 Q 3.7496 8.2795 120.8152 59.4358 28.9902 179.2375 17 S 4.0380 8.0988 113.3866 61.7512 62.5027 176.0921 18 Q 3.9799 8.7467 120.9721 58.7769 28.3113 178.6455 19 L 3.8646 8.0314 119.9580 57.6925 41.7302 179.3071 20 A 3.9769 7.9514 120.6257 55.2231 18.2364 179.7685 21 L 3.9624 7.6794 117.4539 58.0113 41.6413 179.5723 22 E 3.9610 8.2679 118.5687 59.2417 29.2403 179.2923 23 K 4.0563 8.3649 119.9852 59.4222 32.2280 178.5735 24 E 3.9996 8.0548 119.1478 59.2078 29.5771 178.6744 25 I 3.6997 7.9066 119.9162 64.5905 37.2423 178.3360 26 I 3.6196 8.0131 120.8035 64.5000 36.9204 178.2913 27 Q 3.9023 7.9055 120.3736 59.3097 28.9738 178.5463 28 R 4.1209 8.1695 118.9067 58.9808 29.8079 178.9513 29 A 4.0376 8.2173 120.3076 54.9796 18.6759 179.1929 30 A 4.0972 7.9968 119.2731 55.5329 18.6493 179.8272 31 E 4.3895 8.2738 118.1132 58.7773 29.2387 178.8994 32 N 4.4270 7.8910 115.6544 55.5159 38.9268 175.3268 33 Y 4.5388 7.8639 117.0814 57.5723 38.7872 176.0267 34 G 3.8341 7.8502 105.9946 46.0263 0.0000 173.9083 35 A 4.6691 7.7898 121.9378 50.6547 20.5029 176.7980 36 R 4.6430 8.7109 122.5400 54.4824 32.1629 175.2522 37 V 4.0811 8.4641 127.3747 62.8588 31.3951 175.2720 38 E 4.4453 9.0966 128.5706 58.0246 30.6829 176.8140 39 K 4.4692 7.5244 117.5362 55.4125 35.5869 174.2028 40 V 4.7014 8.4154 125.9068 61.1375 34.7949 174.1381 41 E 4.6462 9.1504 127.1896 54.8466 33.5420 173.6078 42 E 4.8138 8.7812 126.4712 55.3895 29.6605 176.0508 43 L 3.9120 8.8554 126.2715 55.7226 42.7147 178.3126 44 G 3.0471 7.4400 105.5042 43.5011 0.0000 171.4341 45 L 4.7313 7.8632 118.5412 54.9909 42.3765 177.0929 46 R 4.5862 8.9385 121.2645 54.3944 35.2715 174.0086 47 R 4.7165 8.3189 121.3089 55.1818 30.5836 176.2106 48 L 4.2886 8.7908 127.1399 54.6039 41.8544 177.6922 49 A 4.1820 8.5595 124.5566 55.2501 18.7047 177.7199 50 Y 4.8920 6.9111 110.7277 54.9930 40.5368 172.7299 51 P 4.5632 0.0000 0.0000 63.1222 32.2735 175.8650 52 I 4.4750 8.3185 122.0861 60.4389 40.0271 175.6955 53 A 3.5141 9.2524 128.3177 53.6204 15.6331 177.4291 54 K 3.8697 8.4059 115.0097 58.0150 30.3212 174.9296 55 D 4.9105 7.8001 119.4456 51.8986 42.7608 174.5476 56 P 4.6881 0.0000 0.0000 63.7821 32.6112 175.3061 57 Q 5.2615 7.8531 117.7480 54.6406 32.2301 174.9462 58 G 4.2797 8.7493 105.7099 45.4822 0.0000 171.4056 59 Y 5.1057 8.8190 124.0683 56.1604 40.4683 174.2685 60 F 5.1672 9.1125 126.5480 56.4258 41.0003 175.0683 61 L 5.3965 9.1493 122.8966 52.8832 45.6965 175.2882 62 W 5.7107 8.9343 130.1624 56.2956 34.5753 173.3509 63 Y 4.8412 8.3499 123.2750 55.9825 42.0049 173.9511 64 Q 4.6534 8.6134 123.7653 54.3758 31.7450 174.7902 65 V 5.0700 8.9345 118.7438 59.7372 37.0205 173.6985 66 E 5.2537 8.5602 122.6049 54.8790 32.4797 174.5878 67 M 4.9382 8.9451 122.5051 53.8680 35.6076 172.2488 68 P 4.6729 0.0000 0.0000 62.3121 31.6275 177.8265 69 E 4.1656 8.9970 121.8933 59.5487 29.2158 178.9384 70 D 4.4633 8.1914 118.4175 56.1901 41.3638 177.3802 71 R 4.5427 7.7638 116.9019 55.7383 30.8378 177.9506 72 V 3.2953 7.3061 119.0513 66.0475 31.5141 177.0607 73 N 4.1119 8.0207 115.9803 56.9499 38.8049 176.2208 74 D 4.2671 7.9859 119.2515 57.3428 40.9784 178.5472 75 A 2.7763 7.2535 120.5461 54.6055 18.2247 179.5028 76 A 3.7840 7.8119 119.3002 55.1296 18.2477 180.0868 77 R 3.7431 7.7979 116.5046 59.4902 29.9997 178.7805 78 E 3.9126 7.6276 117.2258 59.3189 29.8318 178.6862 79 L 4.0690 7.7612 118.8550 57.8880 41.5329 179.4470 80 R 3.9625 8.1111 117.3980 58.8822 30.0348 178.0685 81 I 4.1680 7.1078 110.1485 60.1028 38.7242 176.1206 82 R 4.1512 7.5739 121.2609 56.0620 30.7227 177.1291 83 D 4.3885 8.8789 122.2464 57.7561 41.0021 177.7723 84 N 4.5045 8.0591 114.0453 54.1834 39.1372 174.3019 85 V 4.3480 7.4409 119.2552 62.2652 31.5502 175.7482 86 R 4.4564 8.9480 127.3594 57.4449 31.7290 176.9298 87 R 4.6011 7.4951 117.6265 54.9946 33.6557 173.8058 88 V 4.8044 8.3489 125.1701 61.2910 34.6066 174.2287 89 M 4.7156 9.1152 126.8856 53.9852 35.4909 173.5274 90 V 4.9011 8.5431 126.0304 61.2476 33.8005 174.9516 91 V 4.7296 8.6229 120.4243 59.0422 35.8449 174.9908 92 K 4.2635 8.8098 125.2093 56.2197 32.7445 176.5340 93 S 4.2504 8.5986 122.9180 59.1185 62.4263 173.4702 94 Q 4.4697 8.9175 124.9426 57.2671 30.0212 176.1714 95 E 4.5789 7.6600 116.7009 53.0307 30.3661 172.8218 96 P 4.6655 0.0000 0.0000 62.4678 32.2375 177.3709 97 F 4.2061 9.5992 120.0471 57.7752 39.6451 175.2026 98 L 4.2880 8.6305 123.0198 56.4765 42.8018 176.6714 *99 A 4.1104 7.7991 123.8944 52.3917 18.8106 176.1447 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 M 8.30 4.76 0.00 1.94 2.08 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.55 0.00 2 R 8.64 4.41 0.00 1.68 1.09 0.00 3.20 0.00 0.00 3.00 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.63 0.00 3 R 8.97 4.89 0.00 1.83 1.68 0.00 3.13 0.00 0.00 3.40 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.81 0.00 4 Y 9.40 5.32 0.00 2.79 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 5 E 9.53 4.78 0.00 2.01 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 0.00 2.47 2.40 0.00 6 V 8.58 4.58 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.81 0.00 0.00 7 N 9.32 5.54 0.00 2.83 2.89 0.00 0.00 6.37 7.26 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 8 I 8.62 4.87 1.99 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.14 0.91 0.00 0.00 9 V 8.55 4.29 1.80 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 0.65 0.00 0.00 -0.10 0.00 0.00 10 L 8.91 5.19 0.00 1.64 1.54 0.96 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 11 N 8.89 4.60 0.00 2.74 2.73 0.00 0.00 7.34 7.52 0.00 0.00 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 P 0.00 4.62 0.00 2.29 2.24 0.00 3.83 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.29 0.00 13 N 8.67 4.71 0.00 2.83 2.89 0.00 0.00 6.99 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 L 7.28 4.23 0.00 1.57 1.51 0.87 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 15 D 8.07 4.87 0.00 2.86 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 16 Q 8.28 3.75 0.00 2.08 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.92 0.00 0.00 0.00 0.00 0.00 2.43 2.41 0.00 17 S 8.10 4.04 0.00 3.91 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 18 Q 8.75 3.98 0.00 2.05 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.57 0.00 0.00 0.00 0.00 0.00 2.35 2.71 0.00 19 L 8.03 3.86 0.00 1.65 1.49 0.58 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 20 A 7.95 3.98 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 21 L 7.68 3.96 0.00 1.80 1.72 0.91 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 22 E 8.27 3.96 0.00 2.12 2.01 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 2.31 2.44 0.00 23 K 8.36 4.06 0.00 1.96 2.12 0.00 1.66 0.00 0.00 1.60 0.00 0.00 2.87 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.49 1.53 7.81 24 E 8.05 4.00 0.00 2.13 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 2.32 2.37 0.00 25 I 7.91 3.70 2.00 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.77 0.91 0.00 0.00 26 I 8.01 3.62 1.93 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 1.35 1.08 0.51 0.00 0.00 27 Q 7.91 3.90 0.00 2.27 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.81 0.00 0.00 0.00 0.00 0.00 2.40 2.50 0.00 28 R 8.17 4.12 0.00 2.03 1.96 0.00 3.19 0.00 0.00 3.18 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.95 0.00 29 A 8.22 4.04 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 0.00 0.00 0.00 0.00 0.00 30 A 8.00 4.10 1.28 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 31 E 8.27 4.39 0.00 2.04 2.02 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 0.00 2.48 2.49 0.00 32 N 7.89 4.43 0.00 2.96 2.55 0.00 0.00 7.10 7.89 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 33 Y 7.86 4.54 0.00 3.04 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 34 G 7.85 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 0.00 0.00 0.00 35 A 7.79 4.67 1.28 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 36 R 8.71 4.64 0.00 1.89 1.82 0.00 3.11 0.00 0.00 3.11 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.56 0.00 37 V 8.46 4.08 2.14 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 0.99 0.00 0.00 0.98 0.00 0.00 38 E 9.10 4.45 0.00 2.01 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 2.33 2.43 0.00 39 K 7.52 4.47 0.00 1.88 1.73 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.13 0.00 0.00 2.59 0.00 0.00 0.00 0.00 1.48 1.41 7.81 40 V 8.42 4.70 1.96 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 0.16 0.00 0.00 0.88 0.00 0.00 41 E 9.15 4.65 0.00 2.17 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 1.95 2.22 0.00 42 E 8.78 4.81 0.00 1.96 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 0.00 2.44 2.39 0.00 43 L 8.86 3.91 0.00 1.69 1.60 0.90 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 44 G 7.44 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 0.00 0.00 0.00 45 L 7.86 4.73 0.00 1.52 1.62 1.16 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 46 R 8.94 4.59 0.00 1.14 1.35 0.00 2.21 0.00 0.00 2.25 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.17 0.00 47 R 8.32 4.72 0.00 1.79 1.82 0.00 3.41 0.00 0.00 3.41 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.60 0.00 48 L 8.79 4.29 0.00 1.53 1.49 0.99 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 49 A 8.56 4.18 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 6.91 4.89 0.00 3.06 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 51 P 0.00 4.56 0.00 2.14 2.08 0.00 3.78 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.17 0.00 52 I 8.32 4.48 1.84 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.08 0.98 0.00 0.00 53 A 9.25 3.51 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 54 K 8.41 3.87 0.00 1.91 1.92 0.00 1.61 0.00 0.00 1.65 0.00 0.00 3.04 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.36 1.48 7.81 55 D 7.80 4.91 0.00 2.68 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 P 0.00 4.69 0.00 2.17 2.29 0.00 3.71 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.01 0.00 57 Q 7.85 5.26 0.00 2.01 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.63 0.00 0.00 0.00 0.00 0.00 2.31 2.30 0.00 58 G 8.75 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 59 Y 8.82 5.11 0.00 3.21 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 60 F 9.11 5.17 0.00 2.96 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 61 L 9.15 5.40 0.00 1.74 1.65 1.09 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 62 W 8.93 5.71 0.00 3.41 3.07 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 63 Y 8.35 4.84 0.00 2.67 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.61 4.65 0.00 1.71 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.66 0.00 0.00 0.00 0.00 0.00 2.41 2.34 0.00 65 V 8.93 5.07 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.00 0.00 0.97 0.00 0.00 66 E 8.56 5.25 0.00 2.06 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 2.21 2.36 0.00 67 M 8.95 4.94 0.00 2.13 2.16 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.63 0.00 68 P 0.00 4.67 0.00 2.24 2.06 0.00 3.65 0.00 0.00 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.11 0.00 69 E 9.00 4.17 0.00 2.33 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.45 0.00 70 D 8.19 4.46 0.00 2.69 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 71 R 7.76 4.54 0.00 1.94 2.13 0.00 3.17 0.00 0.00 3.30 7.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 72 V 7.31 3.30 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 0.51 0.00 0.00 0.54 0.00 0.00 73 N 8.02 4.11 0.00 2.75 2.75 0.00 0.00 7.05 8.49 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 74 D 7.99 4.27 0.00 2.87 2.83 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 75 A 7.25 2.78 0.78 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 76 A 7.81 3.78 1.23 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 0.00 0.00 0.00 0.00 0.00 77 R 7.80 3.74 0.00 2.01 1.94 0.00 3.10 0.00 0.00 3.07 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.74 0.00 78 E 7.63 3.91 0.00 2.02 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 2.34 2.40 0.00 79 L 7.76 4.07 0.00 1.80 1.60 0.73 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 80 R 8.11 3.96 0.00 1.84 1.98 0.00 3.11 0.00 0.00 3.25 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.79 0.00 81 I 7.11 4.17 1.86 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 1.80 0.55 0.89 0.00 0.00 82 R 7.57 4.15 0.00 1.97 1.87 0.00 3.12 0.00 0.00 3.14 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.83 0.00 83 D 8.88 4.39 0.00 2.65 2.74 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 0.00 0.00 0.00 84 N 8.06 4.50 0.00 2.74 2.83 0.00 0.00 6.71 7.68 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 85 V 7.44 4.35 2.26 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 0.73 0.00 0.00 0.91 0.00 0.00 86 R 8.95 4.46 0.00 1.61 1.92 0.00 3.39 0.00 0.00 3.14 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.67 0.00 87 R 7.50 4.60 0.00 1.75 1.56 0.00 3.12 0.00 0.00 3.14 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.62 0.00 88 V 8.35 4.80 2.03 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 0.76 0.00 0.00 0.87 0.00 0.00 89 M 9.12 4.72 0.00 2.13 1.87 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.52 0.00 90 V 8.54 4.90 1.96 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 0.64 0.00 0.00 0.79 0.00 0.00 91 V 8.62 4.73 2.18 0.00 0.00 0.00 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 1.11 0.00 0.00 92 K 8.81 4.26 0.00 1.80 1.74 0.00 1.63 0.00 0.00 1.60 0.00 0.00 2.73 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.34 1.18 7.81 93 S 8.60 4.25 0.00 3.98 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 94 Q 8.92 4.47 0.00 2.09 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.97 0.00 0.00 0.00 0.00 0.00 2.29 2.38 0.00 95 E 7.66 4.58 0.00 1.80 1.72 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 2.16 2.24 0.00 96 P 0.00 4.67 0.00 2.25 2.12 0.00 3.75 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.01 0.00 97 F 9.60 4.21 0.00 3.36 3.15 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 98 L 8.63 4.29 0.00 1.67 1.74 0.92 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 *99 A 7.80 4.11 1.23 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 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.