NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4850 8.3049 118.7952 53.9214 32.8897 177.5992 2 N 4.3117 9.2746 114.2419 52.8317 40.1924 173.1053 3 T 5.1073 8.9078 113.5032 60.1317 72.5917 172.5145 4 Y 4.9270 9.0884 119.7555 56.5333 42.3703 174.5654 5 S 5.2636 8.7781 118.0832 56.9620 66.6773 173.1973 6 I 4.6148 8.5871 122.6171 59.9474 41.8904 173.2768 7 T 5.1101 8.4500 123.9632 61.9391 70.2897 173.7970 8 L 4.8840 8.9325 126.1360 52.0459 45.3062 174.5438 9 P 4.8600 0.0000 0.0000 61.9346 32.4823 176.0580 10 W 4.3047 8.8970 132.3352 56.9549 30.9403 174.2564 11 P 3.3019 0.0000 0.0000 61.0145 31.6266 174.3552 12 P 4.3808 0.0000 0.0000 62.4524 32.0793 176.8251 13 S 4.3094 8.4706 115.7193 58.0159 63.5395 174.6891 14 N 4.2418 8.9209 122.6243 57.5157 38.8016 177.4740 15 N 4.4735 8.2343 114.1788 54.4140 37.8033 178.2469 16 R 4.6701 7.9070 110.7286 56.1101 30.3040 174.8235 17 Y 4.1278 7.5155 120.1288 57.3470 39.6248 174.5398 *27 V 4.2195 7.9355 115.0843 60.9077 32.7978 176.2312 28 S 4.3839 8.5274 119.2987 57.4085 64.0827 175.0699 29 A 3.9532 8.4811 121.5595 55.2592 17.9178 179.3200 30 E 3.9351 8.1675 117.5364 59.2970 29.7670 179.1851 31 G 2.7546 7.9971 105.8784 47.4555 0.0000 175.5799 32 Q 3.8946 8.0047 121.8566 58.5892 29.0293 177.8026 33 A 3.9718 8.2079 122.2984 55.4143 18.2819 179.0363 34 Y 3.9361 7.9661 117.6879 60.8752 38.9555 178.0055 35 R 3.8694 8.0097 119.0373 59.8235 30.2760 178.7890 36 D 4.3414 8.1435 118.1725 56.9285 40.8051 178.3787 37 N 4.1514 8.1608 117.7511 56.7468 38.9330 177.0499 38 V 3.3641 7.6064 119.5679 65.8901 31.5105 177.7551 39 A 3.8882 7.9506 120.4777 55.0411 18.0976 179.6759 40 R 3.8130 7.9144 117.2031 59.4681 30.1758 178.6843 41 I 3.6386 7.6917 119.6055 64.5511 37.0839 178.5282 42 I 3.6477 7.8891 120.7389 64.1188 36.9047 178.4485 43 K 3.9242 8.0684 120.4798 59.6905 31.8418 178.7030 44 N 4.3927 8.1989 115.4653 55.8586 38.5133 176.3717 45 A 4.2607 7.7304 119.4825 51.5298 19.0678 176.7653 46 M 3.1429 7.7475 116.1409 56.9964 30.1638 177.4496 47 L 4.6439 8.2525 115.8111 54.5952 43.2630 177.4733 48 D 4.8404 7.9182 119.9550 52.7634 37.8711 176.2701 49 I 4.0876 7.2866 110.3829 60.3960 39.3778 176.0115 50 G 3.7430 7.8818 109.0332 46.0514 0.0000 174.5436 51 L 3.8204 7.6823 118.9521 55.0357 42.2472 178.3966 52 A 4.5546 8.4508 124.2127 52.0445 20.9445 176.1485 53 M 4.4036 7.6800 112.6711 53.1946 33.0082 174.0191 54 P 4.6122 0.0000 0.0000 63.2633 32.6287 176.1307 55 V 5.0212 8.7358 114.6967 59.8825 36.7014 173.8998 56 K 5.1586 9.2235 123.8695 54.9408 35.2596 174.7537 57 I 5.2894 8.8702 125.1286 59.5089 42.0665 173.3802 58 R 5.1999 9.2430 129.2137 54.6217 32.9592 174.3799 59 I 4.9107 9.1672 127.0180 59.7457 40.1942 174.2224 60 E 4.8659 9.2297 128.2051 55.4538 31.2616 175.4854 61 C 5.0715 9.2106 123.8417 58.6168 29.5642 172.5548 62 H 4.7779 9.2975 122.3727 54.7506 28.9426 174.9014 63 M 4.1200 8.2972 123.2948 54.3808 32.4715 176.4233 64 P 4.1184 0.0000 0.0000 64.6995 31.9228 175.1388 65 D 4.2706 7.0110 116.0972 53.6514 41.2518 175.4926 66 R 4.3846 8.4239 116.3784 55.9026 30.1910 176.9290 67 R 3.9194 8.0998 121.5288 56.7612 30.5125 177.1791 68 R 4.1342 8.4712 122.9308 56.3654 29.8949 175.5316 69 R 4.7760 8.2711 121.1856 53.4043 34.0728 174.5167 70 D 4.7136 8.4812 120.9146 53.2842 41.7430 177.7070 71 L 4.1051 8.5816 125.1215 57.6821 41.5227 178.8530 72 D 4.2801 8.0701 117.7068 57.5170 41.1545 177.9418 73 N 4.1635 7.7233 115.4304 56.1746 38.4714 177.4300 74 L 3.6403 7.6055 119.9235 57.5633 41.6951 179.0915 75 Q 3.7922 7.8080 119.4112 59.0495 28.9968 178.3631 76 K 3.6417 7.9616 119.4579 59.3776 32.0704 179.1958 77 A 3.5199 7.7722 120.6533 54.8587 18.2028 179.5846 78 A 4.0521 8.0197 119.3169 55.3256 18.4771 179.9021 79 F 4.4357 8.7666 116.7794 60.8375 39.0548 177.2548 80 D 4.4753 8.4466 117.4588 57.5955 40.9745 178.3496 81 A 4.0951 8.2849 121.1371 55.0423 18.4837 179.5951 82 L 3.6514 7.8962 117.6445 57.9710 41.5107 179.8868 83 T 4.0470 8.0042 115.6013 66.8557 68.3197 177.0165 84 K 4.0287 8.0345 118.5479 59.1835 32.1494 178.6073 85 A 4.2261 7.9969 119.0338 52.1876 18.6402 178.1474 86 G 3.8514 8.1322 105.9159 45.8289 0.0000 175.4742 87 F 4.4727 8.3739 123.7639 59.6588 40.0061 174.8834 88 W 5.3461 7.5466 112.1116 54.5036 30.8306 175.0533 89 L 4.3798 8.6829 119.9341 57.2591 42.1447 177.6095 90 D 4.5254 7.9913 116.4610 53.0029 44.6687 175.3863 91 D 3.3700 8.5259 124.5159 54.0826 39.6752 177.6786 92 A 4.0150 7.6679 123.1030 54.7524 18.5879 178.7185 93 Q 3.8919 7.4587 114.6540 57.4272 28.9904 176.0840 94 V 3.9993 6.9414 118.7222 62.8305 31.2544 175.6984 95 V 4.3982 8.1883 120.1237 61.0326 33.1142 175.5851 96 D 4.6023 7.6466 118.3847 53.6688 44.2097 173.7309 97 Y 5.7167 8.7066 123.5083 55.5076 41.7244 174.5215 98 R 4.6272 9.1801 120.4217 54.7118 34.0617 173.7146 99 V 4.9873 8.5007 124.9395 61.1250 34.3053 174.6151 100 V 4.4385 8.6690 127.0302 60.7281 34.5874 174.2950 101 K 4.4853 8.8798 129.8548 56.8257 32.5522 175.5999 102 M 4.9127 8.9270 126.1292 52.3967 36.2218 173.2978 103 P 4.4503 0.0000 0.0000 62.4534 32.3458 176.8313 104 V 3.9625 8.3014 122.4286 63.7667 32.2146 175.3861 105 T 4.7088 8.7233 123.4635 61.0612 72.7915 173.5062 106 K 3.9634 8.6829 126.3075 58.1805 32.5030 176.6410 107 G 3.9054 8.7250 114.9640 44.2234 0.0000 174.3961 108 G 3.8334 9.1564 103.3227 45.9352 0.0000 172.4735 109 R 4.9125 8.7243 118.2413 55.1436 34.3381 173.4022 110 L 5.4448 9.4200 124.0530 53.0932 44.6754 175.2122 111 E 5.0950 9.1719 122.7725 54.6861 32.1193 174.8900 112 L 5.2561 9.0103 125.1705 53.2563 44.8715 175.7444 113 T 5.1978 8.9138 118.7355 61.8810 72.3664 172.9285 114 I 5.2061 9.3742 126.7377 59.8626 40.9113 174.5534 115 T 5.1742 9.0783 123.2925 61.5894 71.7091 173.3719 116 E 4.5429 9.0735 126.2679 56.6959 30.2318 176.1599 117 M 4.7007 8.8761 123.8856 53.4531 34.4992 176.5036 118 G 3.7084 8.4493 110.3668 45.8036 0.0000 172.3226 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 4.49 0.00 2.05 1.65 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.14 0.00 2 N 9.27 4.31 0.00 2.80 2.31 0.00 0.00 6.34 6.17 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 3 T 8.91 5.11 4.23 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 1.19 0.00 0.00 4 Y 9.09 4.93 0.00 3.08 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 5 S 8.78 5.26 0.00 3.72 3.73 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 6 I 8.59 4.61 1.73 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 1.26 0.68 0.00 0.00 7 T 8.45 5.11 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 1.33 0.00 0.00 8 L 8.93 4.88 0.00 1.56 1.55 0.86 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 9 P 0.00 4.86 0.00 2.20 2.12 0.00 3.66 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 2.03 2.11 0.00 10 W 8.90 4.30 0.00 3.57 3.09 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 11 P 0.00 3.30 0.00 1.61 1.04 0.00 2.20 0.00 0.00 3.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 1.38 0.00 12 P 0.00 4.38 0.00 2.19 2.05 0.00 3.33 0.00 0.00 3.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 2.05 0.00 13 S 8.47 4.31 0.00 4.03 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 14 N 8.92 4.24 0.00 2.70 2.84 0.00 0.00 7.07 6.71 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 15 N 8.23 4.47 0.00 2.78 2.73 0.00 0.00 6.42 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 16 R 7.91 4.67 0.00 1.88 1.99 0.00 3.29 0.00 0.00 3.17 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 17 Y 7.52 4.13 0.00 3.14 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 *27 V 7.94 4.22 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 0.87 0.00 0.00 0.92 0.00 0.00 28 S 8.53 4.38 0.00 3.96 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 29 A 8.48 3.95 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 0.00 0.00 0.00 0.00 0.00 30 E 8.17 3.94 0.00 2.03 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 0.00 2.36 2.38 0.00 31 G 8.00 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 0.00 0.00 0.00 32 Q 8.00 3.89 0.00 2.13 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.70 0.00 0.00 0.00 0.00 0.00 2.33 2.39 0.00 33 A 8.21 3.97 1.41 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 0.00 0.00 34 Y 7.97 3.94 0.00 3.06 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 35 R 8.01 3.87 0.00 2.09 1.98 0.00 3.25 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.92 0.00 36 D 8.14 4.34 0.00 2.66 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 37 N 8.16 4.15 0.00 2.97 2.61 0.00 0.00 6.78 7.31 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 38 V 7.61 3.36 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 0.84 0.00 0.00 0.17 0.00 0.00 39 A 7.95 3.89 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 R 7.91 3.81 0.00 2.07 1.97 0.00 3.08 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.64 0.00 41 I 7.69 3.64 1.91 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 1.47 0.52 0.85 0.00 0.00 42 I 7.89 3.65 1.80 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.74 0.89 0.00 0.00 43 K 8.07 3.92 0.00 1.93 1.92 0.00 1.61 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.42 1.62 7.81 44 N 8.20 4.39 0.00 2.76 2.85 0.00 0.00 7.06 7.18 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 45 A 7.73 4.26 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 46 M 7.75 3.14 0.00 2.20 2.17 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 2.55 2.49 0.00 47 L 8.25 4.64 0.00 1.78 1.75 0.90 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 48 D 7.92 4.84 0.00 2.76 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 49 I 7.29 4.09 1.76 0.00 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.26 0.90 0.00 0.00 50 G 7.88 3.74 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 0.00 0.00 0.00 51 L 7.68 3.82 0.00 1.42 1.50 0.34 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 52 A 8.45 4.55 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 53 M 7.68 4.40 0.00 2.13 2.09 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.51 0.00 54 P 0.00 4.61 0.00 2.09 1.99 0.00 3.54 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 2.10 2.09 0.00 55 V 8.74 5.02 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 0.85 0.00 0.00 0.91 0.00 0.00 56 K 9.22 5.16 0.00 1.84 1.70 0.00 1.64 0.00 0.00 1.83 0.00 0.00 2.83 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.56 7.81 57 I 8.87 5.29 2.17 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.60 1.24 0.00 0.00 58 R 9.24 5.20 0.00 1.97 1.81 0.00 3.13 0.00 0.00 3.22 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.63 0.00 59 I 9.17 4.91 1.98 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.96 0.95 0.00 0.00 60 E 9.23 4.87 0.00 2.12 1.89 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 2.31 2.34 0.00 61 C 9.21 5.07 0.00 2.98 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 62 H 9.30 4.78 0.00 3.33 3.31 0.00 5.62 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 M 8.30 4.12 0.00 1.95 1.88 0.00 0.00 0.00 0.00 0.00 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.92 0.00 64 P 0.00 4.12 0.00 1.77 1.47 0.00 2.90 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.44 0.00 65 D 7.01 4.27 0.00 2.65 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 66 R 8.42 4.38 0.00 1.79 1.96 0.00 3.19 0.00 0.00 3.13 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 67 R 8.10 3.92 0.00 1.76 2.03 0.00 3.27 0.00 0.00 3.27 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.59 0.00 68 R 8.47 4.13 0.00 1.87 1.72 0.00 3.26 0.00 0.00 3.22 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.22 0.00 69 R 8.27 4.78 0.00 1.84 1.93 0.00 3.33 0.00 0.00 3.63 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.80 0.00 70 D 8.48 4.71 0.00 2.69 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 71 L 8.58 4.11 0.00 1.69 1.73 0.94 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 72 D 8.07 4.28 0.00 2.76 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 73 N 7.72 4.16 0.00 2.87 2.71 0.00 0.00 7.05 6.62 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 74 L 7.61 3.64 0.00 1.71 1.43 0.93 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 75 Q 7.81 3.79 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.79 0.00 0.00 0.00 0.00 0.00 1.48 2.07 0.00 76 K 7.96 3.64 0.00 1.72 1.66 0.00 1.61 0.00 0.00 1.39 0.00 0.00 2.86 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.40 1.46 7.81 77 A 7.77 3.52 0.83 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 78 A 8.02 4.05 1.45 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 0.00 0.00 79 F 8.77 4.44 0.00 3.19 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 80 D 8.45 4.48 0.00 2.89 2.98 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 0.00 0.00 0.00 0.00 81 A 8.28 4.10 1.43 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 0.00 0.00 82 L 7.90 3.65 0.00 1.26 0.66 -0.07 0.17 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 83 T 8.00 4.05 4.59 0.00 0.00 0.00 0.00 0.00 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 84 K 8.03 4.03 0.00 1.76 1.89 0.00 1.75 0.00 0.00 1.75 0.00 0.00 3.10 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.73 1.67 7.81 85 A 8.00 4.23 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 86 G 8.13 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 87 F 8.37 4.47 0.00 2.96 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 88 W 7.55 5.35 0.00 3.15 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 89 L 8.68 4.38 0.00 1.78 1.76 0.90 0.90 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 90 D 7.99 4.53 0.00 2.60 2.32 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 91 D 8.53 3.37 0.00 2.61 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 92 A 7.67 4.01 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 93 Q 7.46 3.89 0.00 1.74 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.86 6.94 0.00 0.00 0.00 0.00 0.00 2.24 2.12 0.00 94 V 6.94 4.00 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 0.90 0.00 0.00 -0.06 0.00 0.00 95 V 8.19 4.40 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 0.71 0.00 0.00 1.02 0.00 0.00 96 D 7.65 4.60 0.00 2.71 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 97 Y 8.71 5.72 0.00 3.15 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 98 R 9.18 4.63 0.00 1.90 1.80 0.00 3.04 0.00 0.00 3.12 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.54 0.00 99 V 8.50 4.99 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 0.88 0.00 0.00 1.11 0.00 0.00 100 V 8.67 4.44 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 0.94 0.00 0.00 0.96 0.00 0.00 101 K 8.88 4.49 0.00 1.84 1.72 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.80 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.43 1.51 7.81 102 M 8.93 4.91 0.00 1.70 1.66 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.71 0.00 103 P 0.00 4.45 0.00 1.95 1.99 0.00 3.69 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 2.04 2.09 0.00 104 V 8.30 3.96 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 0.77 0.00 0.00 0.87 0.00 0.00 105 T 8.72 4.71 4.23 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 1.20 0.00 0.00 106 K 8.68 3.96 0.00 1.68 1.71 0.00 1.77 0.00 0.00 1.69 0.00 0.00 2.83 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.40 1.41 7.81 107 G 8.72 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 0.00 108 G 9.16 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 0.00 109 R 8.72 4.91 0.00 1.95 1.80 0.00 3.20 0.00 0.00 3.15 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.67 0.00 110 L 9.42 5.44 0.00 1.63 1.58 0.84 0.78 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 0.00 111 E 9.17 5.10 0.00 1.96 1.89 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 2.26 2.41 0.00 112 L 9.01 5.26 0.00 1.62 1.46 0.93 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 113 T 8.91 5.20 4.30 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 1.26 0.00 0.00 114 I 9.37 5.21 2.30 0.00 0.00 0.46 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 0.85 1.39 0.00 0.00 115 T 9.08 5.17 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 1.25 0.00 0.00 116 E 9.07 4.54 0.00 1.92 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 2.54 2.68 0.00 117 M 8.88 4.70 0.00 1.89 2.00 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 2.57 2.88 0.00 118 G 8.45 3.71 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 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.