NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 K 4.3150 8.3144 122.1414 54.3706 33.5909 175.7541 7 Q 4.3191 7.8251 120.9555 51.9509 31.9963 173.4496 8 S 4.3780 9.3472 121.8574 57.6096 66.0848 172.6975 9 P 4.2593 0.0000 0.0000 65.9164 31.0901 178.8816 10 R 4.0207 7.9633 116.7702 59.6885 30.0097 178.3348 11 E 4.0640 8.3186 118.3257 59.3925 29.4251 179.5503 12 R 3.9334 8.4992 118.6758 59.1293 30.0481 179.0929 13 L 3.9708 8.1900 118.8729 57.8355 41.6935 179.5436 14 L 3.8936 8.0199 118.8830 57.7125 41.5144 179.2982 15 E 3.8893 8.5569 119.3440 59.2289 29.5359 178.7458 16 A 3.9634 8.1697 120.6719 54.9076 18.4185 179.4741 17 A 3.8351 8.1911 119.2394 55.2103 17.9908 179.7067 18 A 3.8553 7.8878 118.9736 55.1777 18.4515 179.8126 19 A 3.9673 8.0898 119.1964 55.4285 18.5680 179.9768 20 L 3.9646 8.2115 118.1256 58.0310 41.7565 179.7764 21 T 4.4854 7.8027 111.1447 64.4879 68.3530 175.9528 22 Y 3.9610 7.4511 120.3397 60.3790 38.9272 177.4825 23 R 3.8712 7.8804 118.4177 58.5008 30.3963 176.5805 24 D 4.6425 8.3632 116.0882 52.9542 42.9713 176.1603 25 G 4.1067 7.6996 106.4719 44.0256 0.0000 175.4860 26 V 3.7228 8.8682 114.0244 63.3053 31.5837 177.8754 27 G 3.8037 7.9120 107.3774 45.7319 0.0000 173.9759 28 I 3.6404 7.6486 113.8998 61.2536 37.9099 176.7124 29 G 3.9269 8.3704 109.8182 43.6363 0.0000 174.8794 30 V 3.5615 8.2507 119.4935 66.0458 31.3412 177.9105 31 E 3.9326 8.1951 117.3281 59.5049 29.3263 179.1116 32 A 3.9635 7.9212 120.1989 54.9187 18.4890 179.2853 33 L 3.8430 8.1071 118.9482 58.6117 42.2231 179.0599 34 C 4.1517 8.5096 117.1022 62.5648 27.7949 176.0294 35 K 3.9057 8.1660 120.4403 59.4610 31.8840 178.3736 36 A 4.1011 8.0654 119.9311 55.0814 18.4024 179.0418 37 A 4.1958 7.9880 117.6920 52.4512 18.8545 177.6357 38 G 3.7772 8.0116 105.0614 46.9464 0.0000 173.7215 39 V 4.5317 7.5600 110.4772 58.8599 35.6137 175.5996 40 S 4.6108 8.2932 115.9469 57.1700 64.3252 174.6408 41 K 4.1263 8.6383 120.3150 59.6976 32.2464 178.6943 42 R 4.2011 8.3588 118.6024 59.7729 30.1464 180.0671 43 S 4.5823 8.1346 113.2496 58.9891 61.3384 176.0113 *45 Y 5.1073 7.8805 119.5416 58.3792 39.6928 177.7925 46 Q 4.3446 8.4272 118.3294 58.6954 28.9682 177.5956 47 L 3.9665 7.7915 117.0006 56.3116 42.1349 177.0771 48 F 4.9174 7.4915 115.8886 55.1762 42.8776 175.4197 49 E 4.0440 9.1606 124.1960 59.2815 29.9352 177.1169 50 S 4.7210 7.5323 111.2923 56.3950 66.3657 176.5030 51 K 3.7821 8.2816 122.4167 59.6456 31.8111 178.1215 52 D 4.4083 8.1093 118.6879 57.6787 40.7080 178.6322 53 E 4.0590 8.1546 118.5244 58.8588 29.3607 179.0094 54 L 2.9584 7.7467 120.5876 57.7775 42.0322 178.8279 55 L 3.8095 7.9087 119.9544 58.0101 42.0118 178.6181 56 A 3.9931 8.0435 120.4822 55.2615 18.3387 179.5053 57 A 3.9863 8.3533 119.5821 55.2787 18.2852 179.7845 58 S 4.0344 8.2652 111.9082 61.4706 62.2370 176.4355 59 L 4.0676 7.8309 120.5215 57.6195 41.5784 179.1594 60 K 4.0947 8.1686 119.4729 59.6985 32.0776 178.5371 61 E 4.1681 8.6019 116.4198 58.0396 29.7296 177.6650 62 R 4.5211 7.6885 117.3310 56.2484 31.2683 178.4019 63 S 4.3012 8.0041 114.4021 61.1155 62.9069 176.2144 64 A 3.9729 8.1089 123.9071 55.1418 17.7363 179.3182 65 A 3.9633 7.9921 118.7604 54.9912 18.4460 179.2311 66 F 4.1675 8.0471 119.4244 61.7171 39.5851 177.4309 67 V 2.8547 8.2799 117.7690 65.8862 31.0362 177.8520 68 A 3.9409 7.8640 119.0860 54.4068 18.2000 178.8968 69 K 4.1941 7.2484 114.9389 58.0682 32.8569 178.4841 70 A 4.0263 7.6707 120.4526 52.6899 18.6867 177.3319 71 L 4.4546 6.5790 116.0282 51.8324 44.1779 174.7709 72 P 3.6787 0.0000 0.0000 61.2970 31.4117 174.5268 73 P 4.3311 0.0000 0.0000 62.2808 32.0056 177.2881 74 A 4.1375 8.5328 122.6846 54.6875 18.4217 178.0327 75 D 4.9417 7.2248 111.7556 53.3317 39.8646 176.9558 76 D 4.4197 8.2114 118.7961 54.1779 40.1303 176.9577 77 G 3.8986 8.0846 107.3515 46.1055 0.0000 173.9093 78 R 4.4229 8.1349 118.6381 55.2506 31.0161 177.2805 79 S 4.4649 8.9215 116.7619 57.2747 65.2997 173.7327 80 P 4.8281 0.0000 0.0000 65.3078 31.0259 179.1948 81 R 3.9568 7.9571 116.1700 59.3810 30.0337 178.7639 82 E 4.0798 8.3091 118.3433 59.6137 29.3181 179.7308 83 R 4.0914 8.4252 118.2847 59.1779 29.9585 179.2782 84 I 4.2316 8.0255 119.7709 64.5852 37.2207 178.3516 85 L 4.2070 8.2942 119.9133 57.9377 41.5440 178.8742 86 Y 4.0387 8.4745 119.5967 60.8241 38.3615 178.3126 87 V 3.8823 7.9904 119.1604 66.4721 31.5954 178.0733 88 F 4.1370 8.3970 117.2020 60.2952 38.7135 177.3110 89 E 3.9205 8.8598 119.6615 59.1335 29.2697 178.9361 90 R 3.7037 7.7233 118.4230 59.1928 30.0609 178.6336 91 V 3.3553 7.3369 117.5435 65.9557 31.6323 177.5866 92 E 3.8086 8.2435 119.0366 59.2251 29.4586 178.8642 93 S 4.1194 8.3089 115.5290 61.8770 62.9498 176.7318 94 Q 3.8089 8.1819 120.6733 58.7975 28.1127 178.7833 95 A 3.7624 7.5462 121.2700 54.6935 18.3618 179.3194 96 G 3.6283 7.6890 102.3984 45.4675 0.0000 174.0208 97 A 4.2988 7.8542 126.1660 50.8914 19.2019 176.7664 98 P 4.2898 0.0000 0.0000 65.7141 31.4302 176.9522 99 D 4.6542 8.0297 115.4194 52.9142 39.6736 175.6701 100 F 4.5201 8.1468 123.5584 58.7538 39.4743 175.1524 101 Q 4.3775 7.7499 129.1108 54.2036 29.5680 176.1787 102 G 3.4090 5.6491 105.8150 44.4388 0.0000 172.9080 103 C 4.3506 8.3512 118.3311 58.7145 32.5884 174.1279 104 R 3.8623 8.4586 128.2549 60.0339 29.3257 177.9382 105 Y 4.1300 6.9892 115.5441 60.8320 38.0289 177.6437 106 L 4.0196 8.0287 120.6204 58.0415 42.2152 178.6347 107 A 3.9382 8.1725 120.8250 55.1357 18.3165 179.5842 108 V 3.4996 7.6383 116.5264 66.3870 31.4252 178.2959 109 Q 4.0224 7.8872 117.5933 59.1183 28.3666 178.8420 110 I 3.7461 7.7084 119.6353 64.4910 37.1974 178.1055 111 E 4.1148 8.3346 118.8187 59.0510 29.3963 178.8144 112 L 4.1218 8.0670 117.9352 54.7057 42.2671 176.8519 113 K 3.7419 7.7120 117.2296 56.3884 30.4207 175.8444 114 D 4.3698 7.5342 117.2718 53.7038 41.9866 175.2765 115 Q 4.0385 8.6852 126.5624 58.2442 28.9039 177.6519 116 A 4.2614 7.9769 119.1241 52.9228 19.3717 177.6949 117 H 4.2385 8.0821 117.3476 55.2402 31.5471 173.9421 118 P 4.2407 0.0000 0.0000 66.3054 30.8691 178.5996 119 A 4.0747 8.2317 119.9064 54.8187 18.3849 179.3869 120 S 4.0836 8.1395 111.3483 61.5853 62.5768 176.4366 121 R 3.9885 8.2445 120.9109 59.1696 29.7140 179.2564 122 V 3.5944 7.8140 117.3984 65.8729 31.5906 177.9003 123 A 4.0019 8.3427 120.8285 55.3760 18.1994 178.7819 124 Y 4.0218 8.6234 118.3562 61.0233 38.8007 178.3647 125 Q 3.9982 8.3680 120.2895 59.2206 29.3327 177.9963 126 I 3.5157 7.8042 121.0194 64.4553 36.8621 178.5567 127 K 3.9169 7.7799 117.4683 58.8183 31.9279 179.0367 128 A 3.9640 7.6686 120.9504 55.0063 18.5070 179.0627 129 D 4.4395 8.1501 117.6420 57.0563 40.8120 179.3762 130 L 3.5428 7.5054 118.9522 55.1865 41.9150 178.4507 *132 A 4.2890 8.0527 122.1878 51.6284 20.8788 179.7516 133 F 4.0268 8.1037 117.6719 61.5116 39.3067 177.3980 134 F 4.4179 8.0025 117.4715 60.5338 38.7111 177.5687 135 R 3.8916 8.0703 117.8749 59.4938 29.8678 178.3320 136 S 4.0276 8.1708 112.9652 61.5102 62.5383 176.0145 137 E 3.7900 7.9909 121.0326 59.1158 29.0331 179.1117 138 A 3.9779 8.2771 121.2709 55.1951 18.4440 179.3701 139 E 3.8323 8.2194 117.7723 59.4246 29.5243 178.9962 140 R 4.0433 8.1152 118.0416 58.8196 30.1851 177.7119 141 G 4.0348 8.0931 103.1253 43.9725 0.0000 173.7967 142 G 3.7337 7.9243 107.9887 45.8490 0.0000 174.1871 143 A 4.2516 7.9473 122.4027 51.8211 18.8586 179.2490 144 S 4.2165 8.9368 117.2159 60.8377 63.4149 174.2157 145 D 4.6323 7.6054 119.7684 50.3859 41.5802 173.1481 146 P 4.2794 0.0000 0.0000 65.2103 31.5382 177.5510 147 D 4.3633 8.0745 117.1444 57.2663 40.7667 178.4780 148 L 3.9388 7.8752 120.8005 58.1436 42.0647 178.7557 149 L 4.0737 8.0355 120.0415 58.0319 41.9832 178.7401 150 A 4.0629 8.3601 121.0636 55.3870 18.4027 179.8340 151 R 3.9724 8.1878 116.5429 59.4661 29.9926 179.4175 152 Q 4.0060 8.2238 117.9894 58.8427 28.7275 178.7330 153 L 3.8305 8.0767 120.2464 57.8391 41.5673 179.4899 154 I 4.2386 7.9476 118.5971 63.8264 37.8103 177.7126 155 L 4.0328 8.0397 121.4780 58.2301 41.9400 179.1995 156 V 3.6810 8.2423 118.5185 65.7825 31.3698 177.6337 157 F 4.2842 9.1688 120.9963 61.6987 39.1980 176.9595 158 D 4.6698 8.8688 118.7179 57.1932 40.6484 178.9752 159 G 3.6398 8.6337 106.4828 47.7899 0.0000 175.6895 160 A 4.0334 8.5049 123.9812 54.9195 18.3697 179.9119 161 S 4.1886 8.2611 113.6467 61.5918 62.8236 176.7384 162 A 3.9799 8.2295 123.4972 55.4820 18.1298 180.0218 163 R 3.9185 8.0792 116.3147 59.2820 30.1422 179.2393 164 A 4.7672 7.8564 122.2333 54.5428 18.4098 179.9305 165 G 3.4816 8.7445 104.6706 46.7280 0.0000 174.8550 166 I 4.4542 7.4217 112.5431 60.1226 38.0845 176.3372 167 G 3.8647 7.7379 107.6877 46.2282 0.0000 174.7017 168 A 4.1963 8.1570 124.4049 54.0401 19.2379 178.5962 169 D 4.5658 7.6904 114.9735 53.4597 43.9856 175.0003 170 N 4.5945 8.8409 123.0494 52.7814 38.0801 175.8854 171 L 3.7866 9.1084 118.9253 55.2685 40.4238 174.3698 172 T 4.2891 7.4736 116.1917 64.2733 68.5454 174.4410 173 G 3.9217 8.9084 113.5318 46.4070 0.0000 173.8368 174 L 4.4919 7.8742 122.3108 56.1629 43.4133 178.6540 175 I 3.6503 7.5088 119.1082 64.3134 37.2500 178.3205 176 V 3.5332 7.6745 118.4542 65.6960 31.4765 176.0996 177 P 4.2907 0.0000 0.0000 65.6980 31.1783 178.7978 178 T 3.7932 7.6367 114.5375 66.5628 68.4255 176.6868 179 L 3.7368 7.9835 121.1356 58.0815 41.5446 179.5312 180 T 3.8352 8.1870 115.9659 67.1740 68.3942 176.6405 181 T 3.8299 7.8896 117.2768 66.6120 68.4818 176.8165 182 L 3.9666 7.9352 120.8519 57.6020 41.4343 179.5287 183 L 3.9439 8.1597 118.1994 57.9310 41.8884 178.9596 184 D 4.4608 8.3709 118.8690 57.3858 40.5460 178.7973 185 A 4.0530 7.8892 119.8584 54.5304 18.6196 178.5135 186 A 4.2292 7.7201 117.2173 50.5297 18.7711 172.7522 187 D 4.3681 7.3421 125.7494 54.1210 41.8497 173.7622 *189 H 4.5838 8.7357 119.1575 56.1574 29.1085 173.1317 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 6 K 8.31 4.31 0.00 1.79 1.75 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.83 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 7 Q 7.83 4.32 0.00 2.02 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.99 0.00 0.00 0.00 0.00 0.00 2.24 2.42 0.00 8 S 9.35 4.38 0.00 4.09 3.99 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 9 P 0.00 4.26 0.00 2.19 2.18 0.00 3.61 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 2.12 2.17 0.00 10 R 7.96 4.02 0.00 1.87 1.95 0.00 3.05 0.00 0.00 3.32 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.82 0.00 11 E 8.32 4.06 0.00 2.18 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.51 0.00 12 R 8.50 3.93 0.00 1.96 2.10 0.00 3.14 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.94 0.00 13 L 8.19 3.97 0.00 1.95 1.65 1.07 0.48 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 14 L 8.02 3.89 0.00 1.88 1.72 1.05 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.56 3.89 0.00 2.09 2.07 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 2.30 2.32 0.00 16 A 8.17 3.96 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.19 3.84 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 18 A 7.89 3.86 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 19 A 8.09 3.97 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 20 L 8.21 3.96 0.00 1.74 1.70 0.90 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 21 T 7.80 4.49 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 1.20 0.00 0.00 22 Y 7.45 3.96 0.00 2.92 3.17 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 23 R 7.88 3.87 0.00 1.99 1.91 0.00 3.26 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.63 0.00 24 D 8.36 4.64 0.00 2.71 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.70 4.11 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 V 8.87 3.72 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 0.67 0.00 0.00 0.93 0.00 0.00 27 G 7.91 3.80 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 0.00 0.00 0.00 28 I 7.65 3.64 1.85 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.64 0.94 0.00 0.00 29 G 8.37 3.93 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 0.00 0.00 0.00 30 V 8.25 3.56 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 1.04 0.00 0.00 0.97 0.00 0.00 31 E 8.20 3.93 0.00 2.02 1.99 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 2.43 2.34 0.00 32 A 7.92 3.96 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 33 L 8.11 3.84 0.00 1.95 1.75 0.87 0.85 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 34 C 8.51 4.15 0.00 3.02 3.19 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 0.00 0.00 0.00 0.00 35 K 8.17 3.91 0.00 1.84 1.98 0.00 1.81 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.46 7.81 36 A 8.07 4.10 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 37 A 7.99 4.20 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.01 3.78 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 0.00 39 V 7.56 4.53 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 0.88 0.00 0.00 0.94 0.00 0.00 40 S 8.29 4.61 0.00 4.01 3.89 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 41 K 8.64 4.13 0.00 1.87 2.14 0.00 1.94 0.00 0.00 1.72 0.00 0.00 3.02 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.54 1.50 7.81 42 R 8.36 4.20 0.00 1.89 1.98 0.00 3.22 0.00 0.00 3.36 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.72 0.00 43 S 8.13 4.58 0.00 4.11 3.89 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 *45 Y 7.88 5.11 0.00 3.13 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 46 Q 8.43 4.34 0.00 2.19 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.98 0.00 0.00 0.00 0.00 0.00 2.43 2.54 0.00 47 L 7.79 3.97 0.00 1.49 0.96 0.95 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 48 F 7.49 4.92 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 49 E 9.16 4.04 0.00 1.98 2.07 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 2.34 2.44 0.00 50 S 7.53 4.72 0.00 4.10 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 51 K 8.28 3.78 0.00 1.79 1.84 0.00 1.78 0.00 0.00 1.78 0.00 0.00 3.05 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.46 1.44 7.81 52 D 8.11 4.41 0.00 2.69 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 53 E 8.15 4.06 0.00 2.24 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 0.00 2.35 2.51 0.00 54 L 7.75 2.96 0.00 0.92 1.50 0.10 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 0.00 0.00 0.00 0.00 55 L 7.91 3.81 0.00 1.74 1.78 0.88 0.80 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 56 A 8.04 3.99 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 57 A 8.35 3.99 1.50 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 0.00 0.00 58 S 8.27 4.03 0.00 3.87 3.94 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.83 4.07 0.00 1.87 1.84 1.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 60 K 8.17 4.09 0.00 1.93 1.97 0.00 1.65 0.00 0.00 1.68 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.49 7.81 61 E 8.60 4.17 0.00 2.05 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 2.38 2.43 0.00 62 R 7.69 4.52 0.00 1.95 1.98 0.00 3.12 0.00 0.00 3.29 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.62 0.00 63 S 8.00 4.30 0.00 3.99 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 0.00 64 A 8.11 3.97 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 65 A 7.99 3.96 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 66 F 8.05 4.17 0.00 3.15 3.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 75 D 7.22 4.94 0.00 2.79 2.73 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 76 D 8.21 4.42 0.00 2.73 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 77 G 8.08 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 0.00 0.00 0.00 78 R 8.13 4.42 0.00 2.02 1.90 0.00 3.26 0.00 0.00 3.35 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.60 0.00 79 S 8.92 4.46 0.00 4.06 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 80 P 0.00 4.83 0.00 2.19 2.36 0.00 3.89 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.03 0.00 81 R 7.96 3.96 0.00 1.88 2.01 0.00 3.22 0.00 0.00 3.39 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.74 0.00 82 E 8.31 4.08 0.00 2.30 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 2.38 2.40 0.00 83 R 8.43 4.09 0.00 2.08 2.23 0.00 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0.00 100 F 8.15 4.52 0.00 3.12 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 0.00 101 Q 7.75 4.38 0.00 1.06 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.16 0.00 0.00 0.00 0.00 0.00 2.06 2.12 0.00 102 G 5.65 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 0.00 0.00 0.00 103 C 8.35 4.35 0.00 3.19 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 R 8.46 3.86 0.00 1.27 0.77 0.00 2.41 0.00 0.00 3.00 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 1.38 0.00 105 Y 6.99 4.13 0.00 3.04 2.92 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 0.00 106 L 8.03 4.02 0.00 1.89 1.75 1.05 1.04 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 0.00 107 A 8.17 3.94 1.33 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 0.00 108 V 7.64 3.50 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 1.03 0.00 0.00 0.92 0.00 0.00 109 Q 7.89 4.02 0.00 2.29 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.58 0.00 0.00 0.00 0.00 0.00 2.48 2.63 0.00 110 I 7.71 3.75 1.99 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.62 0.91 0.00 0.00 111 E 8.33 4.11 0.00 1.88 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 2.30 2.49 0.00 112 L 8.07 4.12 0.00 1.61 1.63 0.60 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 113 K 7.71 3.74 0.00 1.80 1.85 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.47 1.55 7.81 114 D 7.53 4.37 0.00 2.65 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 0.00 115 Q 8.69 4.04 0.00 2.04 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.76 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 116 A 7.98 4.26 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 125 Q 8.37 4.00 0.00 2.40 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.55 0.00 0.00 0.00 0.00 0.00 2.37 2.44 0.00 126 I 7.80 3.52 1.44 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.88 0.01 0.00 0.00 127 K 7.78 3.92 0.00 1.57 1.75 0.00 1.65 0.00 0.00 1.89 0.00 0.00 3.01 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.55 1.64 7.81 128 A 7.67 3.96 1.18 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 0.00 0.00 129 D 8.15 4.44 0.00 2.79 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 0.00 130 L 7.51 3.54 0.00 1.52 1.51 0.10 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 *132 A 8.05 4.29 1.39 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 0.00 0.00 0.00 0.00 0.00 133 F 8.10 4.03 0.00 3.00 2.95 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 0.00 0.00 0.00 134 F 8.00 4.42 0.00 3.19 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 R 8.07 3.89 0.00 1.96 2.13 0.00 3.24 0.00 0.00 3.31 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.75 0.00 136 S 8.17 4.03 0.00 3.86 3.86 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 0.00 137 E 7.99 3.79 0.00 1.84 1.87 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 1.47 1.89 0.00 138 A 8.28 3.98 1.39 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 0.00 0.00 0.00 0.00 0.00 139 E 8.22 3.83 0.00 2.05 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 2.29 2.30 0.00 140 R 8.12 4.04 0.00 1.91 2.03 0.00 3.28 0.00 0.00 3.20 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.63 0.00 141 G 8.09 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 0.00 0.00 0.00 142 G 7.92 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 0.00 0.00 0.00 143 A 7.95 4.25 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 144 S 8.94 4.22 0.00 3.93 3.99 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 0.00 145 D 7.61 4.63 0.00 2.62 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 0.00 146 P 0.00 4.28 0.00 2.19 2.08 0.00 3.65 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.17 0.00 147 D 8.07 4.36 0.00 2.69 2.73 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 0.00 148 L 7.88 3.94 0.00 1.82 1.83 0.93 0.57 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 0.00 149 L 8.04 4.07 0.00 1.79 1.64 0.91 0.84 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 0.00 150 A 8.36 4.06 1.49 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 0.00 0.00 0.00 0.00 0.00 0.00 151 R 8.19 3.97 0.00 2.06 2.03 0.00 3.16 0.00 0.00 3.19 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.85 0.00 152 Q 8.22 4.01 0.00 2.23 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.81 0.00 0.00 0.00 0.00 0.00 2.37 2.57 0.00 153 L 8.08 3.83 0.00 1.15 0.60 0.74 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 154 I 7.95 4.24 2.17 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 1.46 1.34 1.11 0.00 0.00 155 L 8.04 4.03 0.00 1.99 1.89 0.96 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 156 V 8.24 3.68 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 1.00 0.00 0.00 0.91 0.00 0.00 157 F 9.17 4.28 0.00 3.35 3.38 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 0.00 158 D 8.87 4.67 0.00 3.09 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 0.00 159 G 8.63 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 A 8.50 4.03 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 0.00 161 S 8.26 4.19 0.00 3.89 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 0.00 162 A 8.23 3.98 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 R 8.08 3.92 0.00 1.99 2.01 0.00 3.15 0.00 0.00 3.19 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.80 0.00 164 A 7.86 4.77 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 0.00 0.00 0.00 0.00 0.00 165 G 8.74 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 I 7.42 4.45 1.84 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 1.75 0.72 0.92 0.00 0.00 167 G 7.74 3.86 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 0.00 0.00 0.00 168 A 8.16 4.20 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 0.00 169 D 7.69 4.57 0.00 2.65 2.49 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 0.00 0.00 0.00 0.00 170 N 8.84 4.59 0.00 2.84 2.91 0.00 0.00 6.32 7.79 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 0.00 171 L 9.11 3.79 0.00 1.83 1.86 0.93 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 172 T 7.47 4.29 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 1.20 0.00 0.00 173 G 8.91 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 0.00 174 L 7.87 4.49 0.00 1.74 1.82 0.91 0.88 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 0.00 175 I 7.51 3.65 2.04 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.85 0.98 0.00 0.00 176 V 7.67 3.53 2.07 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 1.05 0.00 0.00 0.94 0.00 0.00 177 P 0.00 4.29 0.00 2.17 2.06 0.00 3.68 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.16 0.00 178 T 7.64 3.79 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 1.13 0.00 0.00 179 L 7.98 3.74 0.00 1.62 1.51 0.56 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 0.00 0.00 0.00 0.00 180 T 8.19 3.84 4.34 0.00 0.00 0.00 0.00 0.00 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 0.00 181 T 7.89 3.83 4.36 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 1.18 0.00 0.00 182 L 7.94 3.97 0.00 1.71 1.62 0.80 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 183 L 8.16 3.94 0.00 1.56 1.70 0.90 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 184 D 8.37 4.46 0.00 2.70 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 0.00 185 A 7.89 4.05 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 0.00 186 A 7.72 4.23 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 0.00 187 D 7.34 4.37 0.00 2.82 2.65 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 0.00 0.00 0.00 0.00 *189 H 8.74 4.58 0.00 3.17 3.21 0.00 5.73 0.00 0.00 0.00 0.00 6.91 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.