NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.4372 0.0000 0.0000 61.8607 31.7832 176.2681 3 R 4.5806 8.3918 121.9456 53.3811 33.2163 170.6253 4 S 4.7126 8.8241 119.5031 56.5824 67.0169 171.8471 5 L 4.7263 8.8896 125.8742 52.8325 45.0340 175.6965 6 K 4.0764 10.1347 121.4674 54.6842 27.7599 184.3499 7 K 4.3698 9.1372 122.7746 57.3642 35.2946 178.9810 8 G 4.3255 9.2786 119.5298 45.1203 0.0000 173.5547 9 V 3.7491 7.6487 120.0707 63.2055 32.9011 178.5285 *10 F 4.8709 8.6520 125.6021 56.2769 40.9586 175.4536 11 V 4.4986 8.1558 122.4430 60.7191 35.1894 174.0189 12 D 4.3966 9.0261 128.4001 53.3544 40.0460 174.2531 13 D 4.9402 8.7715 124.6497 53.8009 39.5995 175.1147 *14 H 4.4948 8.6037 121.8462 58.4348 28.2564 180.7345 15 L 4.6845 7.7807 124.7692 58.1474 41.9192 180.0170 16 L 4.3379 8.0923 123.4224 60.5113 40.6170 183.6450 17 E 4.3881 8.1246 121.6994 60.1278 30.3085 181.1447 18 K 4.5850 7.7844 125.1254 60.6704 32.8317 185.0000 19 V 4.0186 9.6296 123.3681 66.3914 31.5535 180.9076 20 L 4.3808 8.5880 125.9074 59.7008 40.6037 181.3842 21 E 4.4694 7.8609 117.8357 60.3955 29.6491 181.5149 22 L 4.7945 7.7811 122.4510 58.7898 42.0610 184.0834 23 N 5.2099 8.3895 118.1613 56.2342 37.3626 182.4465 24 A 4.0643 8.0077 123.3452 56.6430 18.6000 179.1161 25 K 4.3628 7.4080 114.4228 54.4245 32.5020 178.8890 26 G 4.0825 9.1173 116.1833 45.8509 0.0000 176.0334 27 E 5.0606 8.3547 117.8013 54.6689 34.8020 176.4394 28 K 4.6352 8.3581 118.7128 55.4468 35.7403 173.0069 29 R 4.3779 8.3434 116.4989 57.0080 30.4889 168.7399 30 L 3.9362 8.8141 134.3345 53.4320 41.0106 172.1684 31 I 4.5957 8.3319 124.4377 58.4551 39.1267 171.9712 32 K 4.8834 8.7946 134.6568 54.1392 32.9389 174.0905 33 T 4.7110 8.4721 122.1620 59.7050 72.6847 172.0515 *34 W 4.2479 9.0424 129.1061 57.5216 29.2772 175.7965 35 S 4.5420 7.8953 118.8164 59.3424 60.3943 181.7133 36 R 4.2699 7.9937 119.9967 58.1247 29.3120 180.2706 37 R 4.2847 7.8569 118.8152 59.1794 29.7482 181.9980 38 S 4.6704 7.9396 117.6647 59.6601 63.8251 180.5821 39 T 4.3286 8.4115 119.8810 61.7172 69.7088 173.9488 40 I 4.5501 8.4833 121.9478 60.9076 37.3099 174.7036 41 V 4.4700 8.2836 125.4855 57.6742 35.1817 172.1615 42 P 4.2165 0.0000 0.0000 66.6260 30.5818 180.1564 43 E 4.1957 8.2886 116.9476 59.0573 29.6496 181.1598 44 M 4.2719 8.6412 118.0748 57.9745 31.9605 183.1873 45 V 3.5472 7.7299 115.3489 62.4773 32.0828 177.5073 46 G 4.3461 8.9699 122.9545 45.9843 0.0000 175.0798 *47 H 3.9896 7.6413 116.8301 54.6528 28.6006 176.7579 48 T 4.7460 8.2476 111.7259 62.6600 71.3855 169.3692 49 I 4.7304 8.2977 127.9333 58.3527 37.8637 172.5770 50 A 5.2121 9.6854 132.8520 49.3588 19.2407 177.7040 51 V 4.1132 8.2354 122.5113 62.6815 33.3070 173.4506 *52 Y 4.9771 8.4234 122.1148 57.2860 38.5948 176.4862 53 N 4.8678 8.8105 117.5773 52.0581 38.5588 177.5044 54 G 4.0866 9.0153 109.3269 47.3833 0.0000 175.1396 55 K 4.5107 7.9346 120.6977 56.0319 36.1309 182.2200 56 Q 4.8668 7.9427 121.3255 54.3447 32.4019 176.5581 *57 H 5.1543 8.7985 120.8132 55.2849 29.1889 177.0352 58 V 4.1459 8.5720 127.9020 58.9951 32.7755 171.3014 59 P 4.4726 0.0000 0.0000 63.0260 31.1553 173.6431 60 V 4.2700 9.5126 129.2251 59.1312 33.6037 171.7215 *61 Y 4.2800 8.5173 130.2909 57.4188 37.4369 173.8555 62 I 4.2463 8.2700 127.1022 59.9503 37.1715 172.6333 63 T 5.0245 8.3213 119.2207 58.5741 72.8227 173.2740 64 E 4.2032 8.7744 116.8090 61.1942 29.8072 177.4556 65 N 4.9452 8.1430 117.5629 52.9713 37.7525 177.8886 66 M 4.6421 8.0447 113.1570 55.4985 32.9522 178.5837 67 V 4.2791 7.3567 119.8979 62.0537 34.0696 180.5984 68 G 3.8483 8.2128 109.6925 49.3086 0.0000 174.0283 *69 H 4.2884 7.5794 117.3314 55.0614 28.4433 178.7630 70 K 4.7032 8.3399 117.9628 55.0392 32.4094 177.6813 71 L 3.1545 7.6969 121.5702 53.7308 43.4464 175.8230 72 G 4.0019 8.0194 114.0225 49.3659 0.0000 175.6825 73 E 3.5515 8.4464 117.6440 58.7470 29.6974 182.2100 *74 F 4.6035 8.3608 113.3577 56.6712 38.5094 180.9060 75 A 4.5399 8.3835 128.5050 50.9287 18.1976 176.0290 76 P 4.5007 0.0000 0.0000 63.8953 31.7022 175.6334 77 T 4.3585 8.5317 109.2451 63.2370 71.2747 175.7540 78 R 4.4866 7.8575 124.7101 54.6252 29.6889 178.3099 79 T 4.1556 8.2973 118.7648 61.0748 69.1828 171.4501 *80 Y 4.5485 8.3397 122.4910 56.9608 41.0493 176.5424 81 R 4.0448 8.0685 117.2690 56.9087 29.3615 177.1592 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 P 0.00 4.44 0.00 2.11 1.95 0.00 3.66 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.59 0.00 3 R 8.39 4.58 0.00 1.83 1.65 0.00 3.21 0.00 0.00 3.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.26 0.00 4 S 8.82 4.71 0.00 3.56 3.59 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 0.00 5 L 8.89 4.73 0.00 1.61 1.55 0.92 0.84 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 6 K 10.13 4.08 0.00 1.87 1.79 0.00 1.74 0.00 0.00 1.74 0.00 0.00 2.92 0.00 0.00 2.63 0.00 0.00 0.00 0.00 1.21 0.96 7.81 7 K 9.14 4.37 0.00 1.70 1.58 0.00 1.75 0.00 0.00 1.71 0.00 0.00 2.75 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.25 1.00 7.81 8 G 9.28 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.65 3.75 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 0.71 0.00 0.00 0.93 0.00 0.00 *10 F 8.65 4.87 0.00 1.95 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 0.00 0.00 0.00 11 V 8.16 4.50 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 0.77 0.00 0.00 0.93 0.00 0.00 12 D 9.03 4.40 0.00 2.59 2.60 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 13 D 8.77 4.94 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 *14 H 8.60 4.49 0.00 2.91 3.00 0.00 7.15 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 15 L 7.78 4.68 0.00 1.63 1.68 0.92 0.58 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 16 L 8.09 4.34 0.00 1.64 1.62 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 17 E 8.12 4.39 0.00 2.06 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 2.23 1.95 0.00 18 K 7.78 4.58 0.00 1.75 1.82 0.00 1.76 0.00 0.00 1.85 0.00 0.00 2.92 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.38 1.05 7.81 19 V 9.63 4.02 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 0.71 0.00 0.00 0.93 0.00 0.00 20 L 8.59 4.38 0.00 1.61 1.70 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 21 E 7.86 4.47 0.00 2.17 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 2.19 0.00 22 L 7.78 4.79 0.00 1.66 1.68 0.92 0.53 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 23 N 8.39 5.21 0.00 2.74 2.85 0.00 0.00 7.12 7.22 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 24 A 8.01 4.06 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 25 K 7.41 4.36 0.00 1.75 1.69 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.25 7.81 26 G 9.12 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 27 E 8.35 5.06 0.00 1.93 1.69 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 2.12 1.85 0.00 28 K 8.36 4.64 0.00 1.70 1.57 0.00 1.71 0.00 0.00 1.74 0.00 0.00 2.77 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.25 0.98 7.81 29 R 8.34 4.38 0.00 1.78 1.74 0.00 3.33 0.00 0.00 3.26 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.14 0.00 30 L 8.81 3.94 0.00 1.84 1.62 0.92 0.79 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 31 I 8.33 4.60 1.87 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 1.09 0.67 0.91 0.00 0.00 32 K 8.79 4.88 0.00 1.53 1.64 0.00 1.77 0.00 0.00 1.74 0.00 0.00 2.73 0.00 0.00 2.66 0.00 0.00 0.00 0.00 1.31 1.00 7.81 33 T 8.47 4.71 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 *34 W 9.04 4.25 0.00 2.51 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 0.00 0.00 0.00 0.00 35 S 7.90 4.54 0.00 3.65 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 36 R 7.99 4.27 0.00 1.82 1.84 0.00 3.22 0.00 0.00 3.26 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.19 0.00 37 R 7.86 4.28 0.00 1.82 1.86 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.18 0.00 38 S 7.94 4.67 0.00 3.43 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 39 T 8.41 4.33 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 40 I 8.48 4.55 1.87 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 1.09 1.19 0.91 0.00 0.00 41 V 8.28 4.47 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 0.72 0.00 0.00 0.93 0.00 0.00 42 P 0.00 4.22 0.00 1.98 2.09 0.00 3.74 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 2.04 1.63 0.00 43 E 8.29 4.20 0.00 1.97 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 2.25 1.92 0.00 44 M 8.64 4.27 0.00 1.91 2.09 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.35 0.00 45 V 7.73 3.55 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 0.84 0.00 0.00 0.93 0.00 0.00 46 G 8.97 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 0.00 0.00 0.00 0.00 *47 H 7.64 3.99 0.00 2.88 3.05 0.00 7.17 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 48 T 8.25 4.75 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 49 I 8.30 4.73 1.87 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 1.16 0.60 0.91 0.00 0.00 50 A 9.69 5.21 1.20 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 0.00 0.00 51 V 8.24 4.11 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 0.84 0.00 0.00 0.93 0.00 0.00 *52 Y 8.42 4.98 0.00 2.08 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 53 N 8.81 4.87 0.00 2.61 2.75 0.00 0.00 7.14 7.32 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 54 G 9.02 4.09 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 0.00 0.00 0.00 55 K 7.93 4.51 0.00 1.75 1.63 0.00 1.76 0.00 0.00 1.74 0.00 0.00 2.79 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.28 1.24 7.81 56 Q 7.94 4.87 0.00 1.70 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.90 0.00 0.00 0.00 0.00 0.00 2.25 1.89 0.00 *57 H 8.80 5.15 0.00 2.68 2.91 0.00 7.16 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 V 8.57 4.15 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 0.63 0.00 0.00 0.93 0.00 0.00 59 P 0.00 4.47 0.00 1.85 1.90 0.00 3.67 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.61 0.00 60 V 9.51 4.27 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 0.65 0.00 0.00 0.93 0.00 0.00 *61 Y 8.52 4.28 0.00 2.09 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 0.00 0.00 0.00 0.00 62 I 8.27 4.25 1.87 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 1.09 0.55 0.91 0.00 0.00 63 T 8.32 5.02 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 64 E 8.77 4.20 0.00 1.89 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 0.00 2.31 1.87 0.00 65 N 8.14 4.95 0.00 2.74 2.72 0.00 0.00 6.37 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 66 M 8.04 4.64 0.00 1.94 1.85 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.26 0.00 67 V 7.36 4.28 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 0.73 0.00 0.00 0.93 0.00 0.00 68 G 8.21 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 *69 H 7.58 4.29 0.00 2.83 3.02 0.00 7.15 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 K 8.34 4.70 0.00 1.60 1.67 0.00 1.82 0.00 0.00 1.82 0.00 0.00 2.87 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.33 0.94 7.81 71 L 7.70 3.15 0.00 1.64 1.93 0.92 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 72 G 8.02 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 0.00 0.00 0.00 73 E 8.45 3.55 0.00 1.99 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 2.26 2.14 0.00 *74 F 8.36 4.60 0.00 2.24 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 0.00 0.00 0.00 0.00 75 A 8.38 4.54 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 76 P 0.00 4.50 0.00 2.10 1.87 0.00 3.69 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.60 0.00 77 T 8.53 4.36 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 78 R 7.86 4.49 0.00 1.80 1.77 0.00 3.24 0.00 0.00 3.26 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.16 0.00 79 T 8.30 4.16 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 *80 Y 8.34 4.55 0.00 2.26 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 0.00 0.00 0.00 81 R 8.07 4.04 0.00 1.90 2.09 0.00 3.26 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.20 0.00 * Residues marked with a * may have inaccurate shift predictions.