NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.4251 0.0000 0.0000 62.7721 32.7977 176.3474 3 N 4.8023 8.3621 117.2394 50.5792 41.5763 173.4371 4 I 3.8246 9.4780 130.2054 64.1098 38.5593 177.2086 5 L 3.9806 7.8011 119.6289 57.6707 41.6512 178.3663 6 Y 4.1894 8.4958 119.8731 60.6080 38.6654 178.2216 7 K 3.7996 8.1321 120.2857 59.6565 32.3944 178.8060 8 I 3.8525 7.9631 120.0345 64.5082 36.8335 177.9717 9 D 4.3114 8.1001 118.8076 57.6513 40.8099 178.4565 10 N 4.4763 7.7136 114.0173 55.0711 39.1462 176.8518 11 Q 4.2058 8.0943 119.0512 57.3054 29.0425 176.9985 12 Y 3.2224 7.5344 121.3072 60.3001 38.4766 176.7252 13 P 4.1335 0.0000 0.0000 64.7183 31.4277 177.0428 14 Y 4.5328 6.9955 113.0200 57.0246 38.6063 175.9131 15 F 4.8300 7.0986 119.3607 57.1905 39.7910 175.5612 16 T 4.1966 8.8294 114.1977 61.0167 70.6515 175.4876 17 K 3.8124 8.5107 121.4114 59.8589 32.1520 178.0558 18 N 4.3047 8.0576 116.5795 56.7213 38.9417 176.4769 19 E 3.8860 8.1686 120.0311 59.3371 29.5016 179.5115 20 K 3.9822 8.5086 118.9762 59.1906 32.1618 179.1713 21 K 4.0303 8.1355 119.9559 59.6838 32.1180 178.9436 22 I 3.8164 7.8275 119.5172 64.4445 37.0358 178.3218 23 A 4.2378 8.6315 122.1151 55.2997 18.2184 179.4131 24 Q 3.9500 9.0846 118.5799 59.2594 29.0546 178.3064 25 F 4.3722 8.3945 121.2440 61.4783 39.2601 177.1258 26 I 3.7173 7.8732 118.1815 64.5526 37.0156 178.1942 27 L 4.1032 8.0456 118.7298 57.5074 41.4993 178.6846 28 N 4.3577 8.1216 115.2403 54.1897 39.9491 174.9004 29 Y 4.6885 7.7863 117.9038 55.7210 38.6495 175.1433 30 P 4.2921 0.0000 0.0000 66.0933 31.6321 177.3102 31 H 4.2050 8.1157 117.7003 58.8998 29.7920 176.9013 32 K 3.9878 8.1130 121.0356 59.6150 31.8439 178.6054 33 V 3.7903 7.7309 117.4122 66.2357 31.5226 178.1768 34 V 3.8949 7.5733 112.1842 63.0712 32.5996 176.9990 35 N 4.8232 7.4476 116.5284 50.0460 37.5805 179.4040 *37 T 4.5220 7.5006 114.9981 61.0917 71.6829 175.0710 38 S 3.5497 8.1290 116.1685 61.4378 62.7798 176.5985 39 Q 3.8833 7.8603 121.1945 58.7244 28.5146 178.2992 40 E 3.9407 8.2597 119.6238 59.4443 29.5529 179.5069 41 I 3.5135 7.8581 119.5952 64.1163 37.1707 178.2193 42 A 3.8713 8.0869 121.8790 55.3922 18.2913 179.4929 43 N 4.2427 8.2119 114.9156 56.3978 38.3410 177.4056 44 Q 3.9715 7.8220 120.1462 58.3768 29.1427 177.4281 45 L 4.3211 7.2618 116.5379 52.8907 42.8498 175.7715 46 E 3.6604 7.6299 117.6092 57.2736 28.3888 172.4419 47 T 4.6258 7.7102 110.9429 59.7276 71.4715 172.7153 48 S 4.5707 7.7414 117.6993 57.2183 65.5787 174.8850 49 S 3.9512 8.5125 118.1767 62.1051 62.1008 176.7466 50 T 3.8423 7.8402 118.0162 66.6188 68.1666 176.5453 51 S 4.2220 8.0335 116.1240 61.3163 62.9150 176.6959 52 I 3.6531 7.5026 123.0758 64.2174 36.7765 178.4710 53 I 3.6972 7.7432 120.6072 64.3624 36.9401 178.6408 54 R 3.8853 8.3801 119.3279 59.2581 30.0429 178.9044 55 L 3.8460 8.0482 120.0545 58.0697 42.0589 179.0614 56 S 4.2220 8.3383 115.3102 61.8301 62.6499 177.0181 57 K 4.2588 8.0935 119.6784 59.1521 31.7757 179.0337 58 K 4.0667 7.9414 119.5333 59.1618 32.1913 178.5359 59 V 4.1829 7.5808 110.3416 61.6028 32.6185 176.2502 60 T 4.6651 7.7504 113.3245 59.7746 70.5434 172.6208 61 P 4.2792 0.0000 0.0000 65.8103 31.4508 177.4605 62 G 3.7450 8.4848 104.8724 45.3170 0.0000 175.4505 63 G 3.8519 8.2604 109.0474 45.9464 0.0000 174.9952 64 F 4.2570 8.9806 119.6780 61.7267 39.5958 177.8058 65 N 4.1764 8.2320 115.6097 56.2412 38.2955 176.9047 66 E 3.9422 8.1067 120.3382 58.8304 29.7176 178.2234 67 L 3.9472 8.2719 121.0005 58.3424 42.1289 179.2976 68 K 3.8742 7.7980 118.1531 59.4979 31.6487 179.5442 69 T 3.8003 7.6379 115.2464 66.7193 68.5883 176.5724 70 R 4.0649 8.3143 120.2603 59.2907 30.0357 179.0077 71 L 4.2179 8.3273 119.3819 58.0070 41.6443 179.8208 72 S 4.1026 8.0440 113.9351 61.1722 62.6208 176.6326 73 K 3.8730 7.5898 121.1135 58.1944 31.6280 177.5442 74 F 4.7832 7.7018 115.9295 57.0326 39.2714 175.3164 75 L 4.6759 7.3031 121.1535 52.1957 43.4256 174.4728 76 P 4.4848 0.0000 0.0000 62.7509 31.7447 176.9777 77 K 4.4122 8.6415 122.3343 56.5923 33.1567 176.0305 78 E 4.7448 8.9987 121.8437 54.3293 32.4876 176.0127 79 V 3.7829 8.1965 122.9345 63.0589 32.2377 176.1792 80 T 4.1052 8.5053 119.9096 64.3963 69.4188 175.9584 81 Q 4.4595 7.3765 118.8245 53.2083 31.6709 176.3569 82 Y 4.2784 8.7546 121.5645 55.9640 36.7506 173.3298 83 N 4.9680 8.1732 120.8846 51.1475 41.1633 176.4682 84 V 3.8250 8.1448 125.9033 62.7491 30.8749 174.4828 *97 N 4.8496 7.7115 116.1297 53.1209 40.3982 175.1161 98 K 4.7064 8.7447 118.7135 54.4549 36.5163 175.3460 99 L 4.1847 8.6035 122.9044 55.8785 42.3499 176.2493 100 H 4.3743 8.9939 125.6558 56.3509 30.2574 175.0029 101 S 4.3027 8.9366 119.9217 58.7575 63.4266 174.6761 102 R 4.3032 8.2874 119.3052 56.5606 30.5666 175.6055 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 4.43 0.00 2.29 2.20 0.00 3.75 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 1.96 2.01 0.00 3 N 8.36 4.80 0.00 2.75 2.64 0.00 0.00 6.60 7.07 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 4 I 9.48 3.82 2.00 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 1.73 1.37 1.07 0.00 0.00 5 L 7.80 3.98 0.00 1.63 1.61 0.83 0.79 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 6 Y 8.50 4.19 0.00 2.90 3.16 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 7 K 8.13 3.80 0.00 1.93 2.04 0.00 1.75 0.00 0.00 1.72 0.00 0.00 3.16 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.51 1.51 7.81 8 I 7.96 3.85 1.96 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.84 1.16 0.00 0.00 9 D 8.10 4.31 0.00 2.76 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 10 N 7.71 4.48 0.00 2.53 2.71 0.00 0.00 7.09 7.03 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 11 Q 8.09 4.21 0.00 2.02 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.69 0.00 0.00 0.00 0.00 0.00 2.34 2.49 0.00 12 Y 7.53 3.22 0.00 3.14 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 13 P 0.00 4.13 0.00 1.14 1.76 0.00 3.64 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 2.13 0.00 14 Y 7.00 4.53 0.00 2.95 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 15 F 7.10 4.83 0.00 2.85 2.72 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 0.00 0.00 0.00 16 T 8.83 4.20 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 1.26 0.00 0.00 17 K 8.51 3.81 0.00 1.84 1.85 0.00 1.72 0.00 0.00 1.75 0.00 0.00 2.89 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.52 1.52 7.81 18 N 8.06 4.30 0.00 2.85 2.76 0.00 0.00 7.15 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 19 E 8.17 3.89 0.00 2.20 1.53 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 2.08 2.22 0.00 20 K 8.51 3.98 0.00 1.88 1.79 0.00 1.52 0.00 0.00 1.30 0.00 0.00 2.40 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.30 1.36 7.81 21 K 8.14 4.03 0.00 1.89 2.02 0.00 1.64 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.56 7.81 22 I 7.83 3.82 2.03 0.00 0.00 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 1.46 0.74 1.00 0.00 0.00 23 A 8.63 4.24 1.85 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 24 Q 9.08 3.95 0.00 2.38 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.75 0.00 0.00 0.00 0.00 0.00 2.47 2.37 0.00 25 F 8.39 4.37 0.00 3.30 3.37 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 26 I 7.87 3.72 2.15 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 1.72 1.03 0.99 0.00 0.00 27 L 8.05 4.10 0.00 1.69 1.64 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 28 N 8.12 4.36 0.00 2.62 2.25 0.00 0.00 6.80 7.24 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 29 Y 7.79 4.69 0.00 2.09 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.29 0.00 2.22 2.25 0.00 3.71 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 1.95 1.96 0.00 31 H 8.12 4.20 0.00 3.20 3.35 0.00 5.68 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 32 K 8.11 3.99 0.00 1.97 1.93 0.00 1.75 0.00 0.00 1.73 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.63 1.58 7.81 33 V 7.73 3.79 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 1.01 0.00 0.00 1.11 0.00 0.00 34 V 7.57 3.89 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 0.77 0.00 0.00 0.95 0.00 0.00 35 N 7.45 4.82 0.00 2.66 2.59 0.00 0.00 6.97 7.56 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 *37 T 7.50 4.52 4.43 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 1.28 0.00 0.00 38 S 8.13 3.55 0.00 3.48 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 Q 7.86 3.88 0.00 2.12 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.94 0.00 0.00 0.00 0.00 0.00 2.41 2.45 0.00 40 E 8.26 3.94 0.00 2.21 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 2.33 2.36 0.00 41 I 7.86 3.51 1.81 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.24 0.81 0.00 0.00 42 A 8.09 3.87 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 43 N 8.21 4.24 0.00 2.82 2.82 0.00 0.00 6.70 7.29 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 44 Q 7.82 3.97 0.00 1.93 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.91 0.00 0.00 0.00 0.00 0.00 1.84 2.22 0.00 45 L 7.26 4.32 0.00 1.52 1.56 0.77 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 46 E 7.63 3.66 0.00 2.06 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 2.20 2.19 0.00 47 T 7.71 4.63 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 1.14 0.00 0.00 48 S 7.74 4.57 0.00 4.23 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 49 S 8.51 3.95 0.00 3.81 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 50 T 7.84 3.84 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 1.18 0.00 0.00 51 S 8.03 4.22 0.00 4.03 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 52 I 7.50 3.65 1.74 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 1.63 0.85 0.72 0.00 0.00 53 I 7.74 3.70 1.95 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 1.44 0.47 0.92 0.00 0.00 54 R 8.38 3.89 0.00 1.89 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 1.63 1.79 0.00 55 L 8.05 3.85 0.00 1.68 1.78 0.95 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 56 S 8.34 4.22 0.00 4.21 4.02 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 57 K 8.09 4.26 0.00 1.87 1.89 0.00 1.72 0.00 0.00 1.65 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.61 7.81 58 K 7.94 4.07 0.00 1.81 1.99 0.00 1.66 0.00 0.00 1.38 0.00 0.00 3.05 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.47 7.81 59 V 7.58 4.18 2.19 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 0.98 0.00 0.00 1.11 0.00 0.00 60 T 7.75 4.67 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 1.36 0.00 0.00 61 P 0.00 4.28 0.00 2.24 2.19 0.00 3.95 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 2.01 1.99 0.00 62 G 8.48 3.75 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 63 G 8.26 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 64 F 8.98 4.26 0.00 3.12 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 65 N 8.23 4.18 0.00 2.87 2.84 0.00 0.00 6.71 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 E 8.11 3.94 0.00 2.04 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 2.39 2.37 0.00 67 L 8.27 3.95 0.00 1.80 1.80 0.99 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 68 K 7.80 3.87 0.00 1.75 1.69 0.00 1.72 0.00 0.00 1.32 0.00 0.00 2.13 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.13 0.87 7.81 69 T 7.64 3.80 4.38 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 1.18 0.00 0.00 70 R 8.31 4.06 0.00 2.01 2.10 0.00 3.18 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.86 0.00 71 L 8.33 4.22 0.00 1.84 1.77 0.94 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 72 S 8.04 4.10 0.00 4.21 4.22 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 73 K 7.59 3.87 0.00 0.83 1.36 0.00 1.53 0.00 0.00 1.57 0.00 0.00 2.94 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.58 1.39 7.81 74 F 7.70 4.78 0.00 3.05 3.03 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 75 L 7.30 4.68 0.00 1.75 1.52 0.75 1.07 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 76 P 0.00 4.48 0.00 1.99 2.01 0.00 3.71 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 2.04 2.14 0.00 77 K 8.64 4.41 0.00 1.62 1.83 0.00 1.68 0.00 0.00 1.68 0.00 0.00 2.79 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.42 1.46 7.81 78 E 9.00 4.74 0.00 1.82 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 2.22 2.16 0.00 79 V 8.20 3.78 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.74 0.00 0.00 80 T 8.51 4.11 4.21 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 0.00 0.00 0.00 1.17 0.00 0.00 81 Q 7.38 4.46 0.00 2.03 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 7.30 0.00 0.00 0.00 0.00 0.00 2.17 1.94 0.00 82 Y 8.75 4.28 0.00 2.98 3.03 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 8.17 4.97 0.00 2.67 2.72 0.00 0.00 7.14 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 84 V 8.14 3.82 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 0.81 0.00 0.00 0.96 0.00 0.00 *97 N 7.71 4.85 0.00 2.64 2.84 0.00 0.00 6.97 7.61 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 98 K 8.74 4.71 0.00 1.72 1.82 0.00 1.32 0.00 0.00 1.55 0.00 0.00 2.96 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.49 1.32 7.81 99 L 8.60 4.18 0.00 1.62 1.62 0.86 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 100 H 8.99 4.37 0.00 3.40 3.20 0.00 5.80 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 S 8.94 4.30 0.00 3.97 3.90 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 0.00 0.00 0.00 102 R 8.29 4.30 0.00 1.73 1.77 0.00 3.26 0.00 0.00 3.23 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.62 0.00 * Residues marked with a * may have inaccurate shift predictions.