NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.6352 8.1927 116.7656 58.3579 65.2824 172.4451 3 H 4.9159 8.8766 123.3994 55.9246 31.1433 172.3756 4 T 5.3513 10.2330 123.4086 61.9433 72.6628 172.2524 5 I 4.9593 9.1300 127.3353 59.5893 39.7505 174.2130 6 L 4.9885 9.1592 129.8140 53.6181 44.1389 174.8359 7 L 5.0675 9.5561 127.3561 53.0963 44.2829 175.4352 8 V 4.4682 9.0836 125.2783 61.2602 33.8577 174.1702 9 Q 4.8076 8.9625 130.6597 53.7397 29.7471 173.9997 10 P 4.2773 0.0000 0.0000 65.1858 32.0527 175.5104 11 T 4.8179 10.3988 109.8286 60.2110 70.6292 173.4935 12 K 4.0886 8.8094 121.1134 59.8746 32.6850 177.4012 13 R 4.3736 7.7100 114.8802 56.4365 33.0265 171.7334 14 P 4.0917 0.0000 0.0000 62.8075 31.5795 174.3209 15 E 4.5904 8.2733 124.3825 56.5688 32.5092 177.9556 16 G 3.9201 8.8400 107.0313 45.7324 0.0000 172.9025 17 R 4.2209 8.2426 120.4099 56.9609 30.3697 176.1113 18 T 4.9058 8.9285 118.8690 60.2209 71.1784 171.9123 19 Y 6.0185 8.3065 121.4747 54.4956 41.7894 174.0973 20 A 4.6638 8.5972 119.8937 50.5440 22.9733 174.5610 21 D 5.2991 8.6084 121.0535 53.3298 42.2291 175.6474 22 Y 4.8322 9.2359 120.1877 56.1086 41.9970 176.7166 23 E 4.0930 9.3912 121.5541 59.3130 29.8550 176.9513 24 S 5.5916 7.5830 109.2474 56.8102 66.5794 174.1430 25 V 3.8871 8.6398 112.4603 64.9474 31.4156 178.6026 26 N 4.3465 8.3191 115.2623 56.3505 38.8637 176.1612 27 E 4.1272 8.0889 118.3670 59.3038 30.0796 178.3177 28 C 2.8964 7.7511 118.0102 58.9503 30.9871 174.7206 *30 E 4.3846 8.3251 117.9798 55.5777 31.1168 177.9805 31 G 3.7592 7.5939 107.2988 47.8772 0.0000 175.8876 32 V 3.8111 7.7607 118.8157 66.3184 31.8541 177.5021 33 C 4.4001 8.2775 115.9169 62.7686 27.9126 175.9437 34 K 4.4413 8.1370 119.4549 56.8347 31.8830 178.5611 *36 Y 3.5670 7.8776 121.7937 57.4029 40.3667 176.0639 37 E 3.6108 8.0521 119.9308 59.5411 29.5648 178.5529 38 E 3.9020 8.4528 118.3893 59.7333 29.4055 178.6074 39 H 3.9285 7.9964 116.2830 60.1252 29.7929 176.0565 40 L 3.6615 7.4850 118.9530 57.9327 41.3465 179.2081 41 K 3.7329 7.8126 118.8004 59.3668 33.7012 175.9503 42 R 3.6720 7.6128 121.4341 56.2811 30.3048 177.2235 *44 N 4.4774 7.6103 113.5829 51.8396 39.1749 172.6168 45 P 4.0834 0.0000 0.0000 62.7459 32.1410 175.9973 *49 S 4.2319 8.2005 114.9269 58.2305 63.2271 172.8418 50 I 4.5657 7.8797 122.8429 59.2645 39.9588 175.7440 51 T 3.9633 8.4937 120.2578 62.3938 67.9290 172.6823 52 Y 5.0089 7.6379 123.2229 56.2100 40.4327 173.5636 53 D 4.8301 9.0518 122.1825 51.6628 41.8819 177.2548 54 I 3.5364 7.9715 118.0364 63.8588 37.6600 177.5447 55 S 3.8302 7.8824 113.9175 61.3374 62.3457 175.9328 56 Q 4.0520 8.3984 120.7810 58.4072 28.3981 178.3425 57 L 2.7091 7.3321 121.7874 57.8673 42.1626 179.0327 58 F 4.3590 8.1972 117.7607 60.6683 38.5607 177.3042 59 D 4.4009 7.8695 117.8184 57.4045 40.9269 178.3281 60 F 4.4633 7.9251 120.8903 61.4047 39.4737 177.2381 61 I 3.3017 7.7553 119.4379 64.2199 36.6992 177.6140 62 D 4.5307 8.3238 117.4455 55.7897 40.7737 177.6071 63 D 4.4299 7.5609 119.2397 54.9545 41.3551 176.2488 64 L 4.4265 6.8356 119.1532 53.2713 42.7528 176.4931 65 A 4.1521 8.4126 125.5237 55.4393 18.8936 177.3769 66 D 4.4970 8.1751 111.3313 53.5454 45.3308 174.7859 67 L 5.2411 8.1346 125.6802 53.7002 45.6765 174.8716 68 S 4.8571 8.9830 119.7462 57.6233 67.1162 172.4749 69 C 5.3945 9.1880 114.1730 56.5986 33.6019 172.7398 70 L 5.1483 9.3574 120.4699 53.0248 44.4276 175.5200 71 V 4.9067 8.4792 124.0218 60.9996 34.0515 174.1762 72 Y 4.0725 9.3649 130.1229 57.5663 40.1496 174.4677 73 R 4.4639 7.6369 124.5841 54.2344 33.1889 176.3513 74 A 3.6677 8.5200 127.4352 55.2752 18.6262 179.0669 75 D 4.4003 7.9310 113.5340 56.0345 39.2165 177.4611 76 T 4.5036 7.7002 105.8343 60.4083 71.4667 173.4158 77 Q 3.9097 8.0658 120.0489 56.4384 26.9494 172.7970 78 T 4.8661 7.1149 104.8907 60.2301 73.2780 171.9754 79 Y 4.9048 8.5685 119.3117 56.5697 39.7664 175.1685 80 Q 4.2341 8.8981 126.7982 54.3061 30.4336 172.6254 81 P 4.8422 0.0000 0.0000 62.3720 32.7458 174.9869 82 Y 4.7367 8.6399 121.7592 55.8610 41.2160 175.6099 83 N 5.0330 8.8611 121.2905 51.5658 39.1251 175.9668 84 K 4.0244 8.6274 119.5385 59.7569 32.3128 178.5896 85 D 4.2674 8.1721 119.4399 56.9555 40.6716 178.5708 86 W 4.0528 9.9050 129.6114 60.3142 30.6682 178.2338 87 I 3.7274 7.9916 120.0242 64.1257 36.4856 178.3121 88 K 3.3861 7.9323 119.3690 59.3904 31.7614 178.9170 89 E 3.8741 7.7004 118.2839 59.3357 29.2695 179.2021 90 K 3.4010 7.5083 119.5475 59.5963 32.0613 178.7520 91 I 3.7089 8.1516 120.0419 64.4835 36.9116 177.4929 92 Y 4.0513 8.9250 120.9631 60.9010 38.3915 178.1369 93 V 3.6997 8.3969 119.5463 66.1112 31.3605 177.6733 94 L 4.0529 7.4260 117.1668 57.6562 41.0363 178.1292 95 L 4.0770 8.2700 120.4176 56.6168 41.9937 178.2553 96 R 4.1190 7.2635 115.2350 58.2396 31.3448 178.0446 97 R 4.1214 7.1900 115.6040 55.8130 28.2344 176.4224 98 Q 3.7151 7.7583 120.3051 57.2828 28.9225 174.3519 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 2 S 8.19 4.64 0.00 3.91 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 0.00 3 H 8.88 4.92 0.00 3.35 3.31 0.00 5.67 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 T 10.23 5.35 4.41 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 1.42 0.00 0.00 5 I 9.13 4.96 1.70 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.84 0.82 0.00 0.00 6 L 9.16 4.99 0.00 1.92 1.81 1.05 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 7 L 9.56 5.07 0.00 1.69 1.58 0.87 -0.23 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 8 V 9.08 4.47 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 0.96 0.00 0.00 1.01 0.00 0.00 9 Q 8.96 4.81 0.00 2.12 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.57 0.00 0.00 0.00 0.00 0.00 2.53 2.29 0.00 10 P 0.00 4.28 0.00 2.21 2.09 0.00 3.78 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.10 0.00 11 T 10.40 4.82 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 12 K 8.81 4.09 0.00 1.66 1.88 0.00 1.69 0.00 0.00 1.70 0.00 0.00 3.07 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.46 7.81 13 R 7.71 4.37 0.00 1.79 1.79 0.00 3.45 0.00 0.00 3.22 7.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.59 0.00 14 P 0.00 4.09 0.00 2.06 1.96 0.00 3.71 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.13 0.00 15 E 8.27 4.59 0.00 2.09 1.97 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 0.00 2.40 2.36 0.00 16 G 8.84 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 17 R 8.24 4.22 0.00 1.68 1.98 0.00 3.12 0.00 0.00 3.16 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 18 T 8.93 4.91 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 1.24 0.00 0.00 19 Y 8.31 6.02 0.00 3.06 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 20 A 8.60 4.66 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 21 D 8.61 5.30 0.00 2.61 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 22 Y 9.24 4.83 0.00 2.97 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 23 E 9.39 4.09 0.00 2.47 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 2.46 2.43 0.00 24 S 7.58 5.59 0.00 4.01 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 25 V 8.64 3.89 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 1.10 0.00 0.00 1.02 0.00 0.00 26 N 8.32 4.35 0.00 2.73 2.92 0.00 0.00 6.83 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 27 E 8.09 4.13 0.00 2.14 2.27 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 2.69 2.41 0.00 28 C 7.75 2.90 0.00 2.97 2.97 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 0.00 0.00 0.00 0.00 *30 E 8.33 4.38 0.00 2.31 2.28 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 2.32 2.64 0.00 31 G 7.59 3.76 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 0.00 0.00 0.00 32 V 7.76 3.81 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 0.99 0.00 0.00 33 C 8.28 4.40 0.00 3.28 3.18 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 0.00 0.00 0.00 0.00 34 K 8.14 4.44 0.00 2.16 1.89 0.00 1.75 0.00 0.00 1.67 0.00 0.00 2.97 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.51 7.81 *36 Y 7.88 3.57 0.00 2.77 2.96 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 0.00 0.00 0.00 0.00 37 E 8.05 3.61 0.00 2.28 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 0.00 2.34 2.42 0.00 38 E 8.45 3.90 0.00 1.95 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 0.00 2.65 2.48 0.00 39 H 8.00 3.93 0.00 2.89 2.98 0.00 5.94 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 L 7.49 3.66 0.00 1.40 1.39 0.37 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 41 K 7.81 3.73 0.00 1.64 1.78 0.00 1.72 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.54 1.59 7.81 42 R 7.61 3.67 0.00 1.83 1.91 0.00 3.18 0.00 0.00 3.21 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.69 0.00 *44 N 7.61 4.48 0.00 2.72 2.83 0.00 0.00 7.24 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 45 P 0.00 4.08 0.00 2.02 1.98 0.00 3.69 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 *49 S 8.20 4.23 0.00 3.84 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 50 I 7.88 4.57 1.88 0.00 0.00 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 1.28 0.75 0.94 0.00 0.00 51 T 8.49 3.96 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 1.22 0.00 0.00 52 Y 7.64 5.01 0.00 3.21 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 53 D 9.05 4.83 0.00 2.88 2.84 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 54 I 7.97 3.54 1.69 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 0.12 1.07 0.62 0.00 0.00 55 S 7.88 3.83 0.00 3.84 4.03 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 56 Q 8.40 4.05 0.00 2.40 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.58 0.00 0.00 0.00 0.00 0.00 2.44 2.52 0.00 57 L 7.33 2.71 0.00 1.45 1.81 1.28 0.79 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 58 F 8.20 4.36 0.00 3.23 3.02 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 0.00 0.00 0.00 59 D 7.87 4.40 0.00 2.87 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 60 F 7.93 4.46 0.00 3.01 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 61 I 7.76 3.30 1.87 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 1.48 1.03 0.75 0.00 0.00 62 D 8.32 4.53 0.00 2.70 2.68 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 0.00 0.00 0.00 0.00 63 D 7.56 4.43 0.00 2.59 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 64 L 6.84 4.43 0.00 1.61 1.61 0.50 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 65 A 8.41 4.15 1.31 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 0.00 0.00 66 D 8.18 4.50 0.00 2.75 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.13 5.24 0.00 1.69 1.39 1.02 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 68 S 8.98 4.86 0.00 4.12 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 69 C 9.19 5.39 0.00 3.14 3.10 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 0.00 0.00 0.00 70 L 9.36 5.15 0.00 1.43 1.60 0.69 0.38 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 71 V 8.48 4.91 2.21 0.00 0.00 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 1.12 0.00 0.00 72 Y 9.36 4.07 0.00 2.62 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 73 R 7.64 4.46 0.00 1.56 1.73 0.00 3.09 0.00 0.00 3.02 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.37 0.00 74 A 8.52 3.67 1.22 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 0.00 0.00 0.00 0.00 0.00 0.00 75 D 7.93 4.40 0.00 2.74 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 76 T 7.70 4.50 4.17 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 0.00 0.00 0.00 1.15 0.00 0.00 77 Q 8.07 3.91 0.00 2.25 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.74 0.00 0.00 0.00 0.00 0.00 2.37 2.46 0.00 78 T 7.11 4.87 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 1.25 0.00 0.00 79 Y 8.57 4.90 0.00 2.84 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 80 Q 8.90 4.23 0.00 1.94 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.97 0.00 0.00 0.00 0.00 0.00 1.85 1.16 0.00 81 P 0.00 4.84 0.00 1.96 1.90 0.00 3.51 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 1.74 1.86 0.00 82 Y 8.64 4.74 0.00 2.33 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 0.00 0.00 0.00 0.00 83 N 8.86 5.03 0.00 2.99 2.99 0.00 0.00 6.00 6.61 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 84 K 8.63 4.02 0.00 1.95 2.25 0.00 1.64 0.00 0.00 1.72 0.00 0.00 2.82 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.32 7.81 85 D 8.17 4.27 0.00 2.93 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 86 W 9.91 4.05 0.00 3.35 3.41 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 87 I 7.99 3.73 2.08 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.98 0.92 0.00 0.00 88 K 7.93 3.39 0.00 1.66 1.21 0.00 1.41 0.00 0.00 1.17 0.00 0.00 2.78 0.00 0.00 2.64 0.00 0.00 0.00 0.00 0.37 1.25 7.81 89 E 7.70 3.87 0.00 1.85 1.71 0.00 0.00 0.00 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 2.33 0.00 90 K 7.51 3.40 0.00 0.79 1.45 0.00 0.75 0.00 0.00 1.47 0.00 0.00 2.75 0.00 0.00 2.20 0.00 0.00 0.00 0.00 1.16 1.27 7.81 91 I 8.15 3.71 2.16 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 1.43 0.63 1.09 0.00 0.00 92 Y 8.92 4.05 0.00 3.37 3.20 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 93 V 8.40 3.70 2.24 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 0.99 0.00 0.00 1.01 0.00 0.00 94 L 7.43 4.05 0.00 1.76 1.74 1.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 95 L 8.27 4.08 0.00 1.73 1.76 0.95 1.00 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 96 R 7.26 4.12 0.00 1.70 1.60 0.00 2.47 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.46 0.00 97 R 7.19 4.12 0.00 2.00 2.00 0.00 3.30 0.00 0.00 3.19 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.57 0.00 98 Q 7.76 3.72 0.00 2.17 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.68 0.00 0.00 0.00 0.00 0.00 2.24 2.25 0.00 * Residues marked with a * may have inaccurate shift predictions.