NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 E 4.8198 8.4449 120.1905 56.4960 30.9583 174.7353 3 Q 4.6413 9.6119 123.1490 53.7003 33.1931 172.9064 4 L 5.1350 8.6360 120.7110 53.2337 46.5011 175.1280 5 V 4.5798 8.8119 124.6695 61.0772 33.6633 174.4892 6 E 5.2177 8.9316 127.9747 56.3446 30.8333 175.9501 7 S 4.5590 9.3267 116.5021 57.5937 66.6470 174.0014 8 G 4.0537 9.3638 108.0752 45.9202 0.0000 174.9714 9 G 3.7868 7.6178 107.6662 45.0768 0.0000 173.8460 10 G 3.7941 7.2759 105.8714 45.6527 0.0000 170.5614 11 V 4.5806 7.9431 120.0071 62.0872 32.3789 176.8937 12 V 4.5392 9.0462 120.7997 59.6204 35.5040 175.0104 13 Q 4.6584 8.5480 123.1359 54.3494 30.2486 173.9695 14 P 4.2495 0.0000 0.0000 64.1813 31.5834 176.9559 15 G 3.8939 9.6885 109.7213 45.1355 0.0000 173.4495 16 G 3.9305 7.4506 106.7787 45.3175 0.0000 173.2162 17 S 5.3509 8.2606 115.6147 57.3541 65.2120 173.9345 18 L 4.4134 8.5198 122.4535 54.1336 45.9134 173.6155 19 R 4.9371 8.6490 126.5616 54.7331 31.9049 174.9472 20 L 4.8771 8.8819 126.8102 53.6997 44.2020 175.7807 21 S 5.4205 8.9833 116.6979 57.3358 67.8288 172.7547 22 C 5.1305 8.7379 121.6934 55.7225 47.2008 172.2842 23 L 4.7498 8.7941 129.5609 53.8262 43.0353 175.1753 24 A 5.1933 8.2876 129.0328 50.9406 20.8530 176.1170 25 S 4.2852 8.8778 113.7277 58.0858 66.7840 175.3310 26 G 4.0274 10.5389 109.1218 45.5077 0.0000 172.8384 27 F 4.8885 7.1765 112.0041 55.8406 40.4486 174.8048 28 T 4.1987 8.6373 118.7023 62.5564 67.2612 175.0833 29 F 4.1337 8.7385 129.4322 61.4290 39.3340 177.2354 30 H 4.3511 8.1774 112.9623 57.4447 28.4676 176.0431 31 K 3.6901 7.3473 118.2997 57.3647 31.9507 176.1205 32 Y 4.7631 7.4812 116.6137 55.6602 41.1253 175.7756 33 G 3.7929 8.5784 109.3391 46.6298 0.0000 172.2769 34 M 5.2466 8.7996 120.2532 53.6331 36.6243 174.2210 35 H 5.5864 9.1361 118.4918 53.8522 33.4918 172.5289 36 W 5.3711 8.8411 119.2789 55.0719 32.2979 175.0733 37 V 5.1772 9.5367 124.1505 61.1943 34.4831 174.5349 38 R 4.8627 9.3341 124.1301 54.6389 32.7996 175.2276 39 Q 4.8755 9.0402 121.0333 54.3754 31.9224 173.8697 40 A 4.5220 8.7884 129.2239 50.9350 19.8452 175.0194 41 P 4.2274 0.0000 0.0000 64.2436 31.7273 176.9231 42 G 3.8872 8.9486 110.0357 45.9017 0.0000 172.7399 43 K 4.5347 7.9818 119.3261 54.0587 34.6382 175.7115 44 G 3.9768 8.2247 109.1397 44.7028 0.0000 173.1935 45 L 4.4389 8.1977 119.3840 54.7713 42.6233 177.1905 46 E 4.7002 9.7449 122.3696 53.9950 33.0417 174.9632 47 W 4.4905 9.2458 135.0000 58.3111 30.9950 174.7771 48 V 4.0398 8.3004 126.4823 63.6859 32.5989 175.0184 49 A 4.1370 6.5546 119.0315 50.7427 22.7205 173.9451 50 L 5.3460 9.0077 120.5584 53.4310 46.1018 174.9845 51 I 5.1387 8.6033 125.7202 58.8781 41.1683 175.0590 52 S 4.6690 9.1541 124.3283 58.0515 63.8902 174.7356 52A D 4.4779 9.1201 120.3653 55.7951 38.6525 177.8335 53 D 4.3723 7.9787 116.1934 53.1093 40.0130 177.0786 54 G 3.9337 8.0483 108.0512 46.3279 0.0000 174.2569 55 M 4.2056 8.3538 120.3259 56.3462 32.7654 176.6918 56 R 4.5817 8.1609 118.4408 54.2823 32.3717 175.8752 57 K 5.1188 8.2384 122.1562 54.7907 36.0452 175.2374 58 Y 4.9848 9.2120 121.0748 56.6741 41.8270 174.2576 59 H 5.2681 9.0322 119.5407 53.6139 32.8744 173.5472 60 S 4.7410 8.5569 116.2403 58.4287 63.8290 175.1843 61 D 4.4566 8.9384 120.9500 57.2944 40.8397 178.3403 62 S 4.3572 8.1882 112.5268 60.3368 63.6086 174.5676 63 M 4.4879 7.7454 121.4284 55.8240 33.8297 176.7307 *64 W 4.2265 7.8527 119.5670 57.9969 28.7228 179.3510 65 G 4.2046 9.0723 110.6837 44.5594 0.0000 174.4819 66 R 4.4201 8.0145 117.5453 56.7647 31.2047 176.4416 67 V 4.6307 7.3438 108.9180 59.5950 34.8028 175.6451 68 T 4.5646 8.3849 119.3242 61.8723 72.0075 172.7993 69 I 4.9602 8.5983 126.9849 60.0636 39.7279 174.4461 70 S 4.9793 8.8643 121.8320 57.7099 66.8651 172.7560 71 R 5.1897 8.5191 115.3484 55.1805 32.5584 174.4671 72 D 4.9625 9.3524 121.2337 52.3600 42.0793 176.0671 73 N 4.8728 9.0483 122.5407 55.0183 38.9509 176.5105 74 S 4.4130 8.0290 112.2894 59.4127 63.7053 175.1395 75 K 4.3628 7.8377 118.0255 55.1612 32.5375 175.4488 76 N 3.3325 7.9183 115.3271 54.4057 36.2718 173.3127 77 T 4.7003 7.1456 112.2322 61.4546 72.2797 173.0858 78 L 5.1802 8.5841 127.6401 53.6819 44.8533 174.6520 79 Y 5.6340 9.3410 121.9749 56.5043 42.7670 174.7545 80 L 4.5725 8.7314 124.9569 54.8956 45.1887 174.9091 81 Q 4.9239 9.0828 128.2888 54.1432 30.4330 171.0116 82 F 5.0461 9.4282 123.5430 55.0116 41.3858 174.9020 82A S 4.7356 8.7978 119.9814 57.7069 64.8550 174.0617 82B S 3.7006 8.8522 116.9482 57.3876 59.9396 170.9778 82C L 4.2486 8.9109 126.3086 54.7375 42.5100 177.2827 83 K 4.9430 8.5665 122.0416 52.2899 35.5532 178.2261 84 V 3.7630 8.3283 119.6152 66.3979 31.4913 177.5827 85 E 4.3185 8.1162 115.9361 57.4997 29.2192 176.7667 86 D 4.7199 8.0646 118.9000 54.8910 41.5724 176.6491 87 T 4.2037 7.6015 116.2052 64.6550 68.8821 173.3411 88 A 4.3800 8.5434 126.7896 51.7311 23.8789 174.4320 89 M 4.6301 8.4427 119.6069 54.6573 33.7714 175.8511 90 F 5.1133 9.4393 123.2875 56.1407 41.0073 174.7573 91 F 5.5722 10.1631 124.1220 56.1174 41.7121 174.0987 92 C 4.5015 9.7652 123.4786 54.9633 43.7894 172.2277 93 A 4.7429 8.2132 127.3200 49.8385 22.3397 174.5389 94 R 4.3330 8.4521 122.0525 55.2328 31.8509 174.9967 95 E 4.4283 8.7554 127.8797 55.2667 30.3976 176.1105 96 A 4.0003 8.6108 130.2534 52.4574 19.3931 176.3676 97 G 3.4072 7.4754 107.3052 44.7107 0.0000 173.0417 98 G 2.6790 6.8316 104.9866 44.1598 0.0000 170.2899 99 P 4.9610 0.0000 0.0000 62.8024 32.7260 175.7929 100 I 4.4351 9.0130 122.2608 60.2987 38.6501 174.9172 100A W 5.2576 8.9350 126.9069 55.7472 30.9875 175.8011 100B H 4.5487 9.3489 124.2184 55.6240 31.4034 172.8841 100C D 4.4733 9.2082 129.3043 55.9945 37.8002 173.4529 100D D 4.8110 8.3856 110.1001 55.6877 39.0676 174.2505 100E V 4.2333 7.5300 117.0672 60.7860 34.4446 174.4271 100F K 3.6076 7.9448 127.6525 56.1178 32.6803 175.8833 100G Y 4.8682 8.9571 122.7726 56.1760 42.1081 174.1574 100I D 4.3738 7.6556 118.7273 50.0793 41.7676 176.5348 100J F 4.7057 7.1342 118.2066 56.9735 36.4849 172.9657 100K N 3.8441 9.9335 122.1771 52.6986 39.2775 174.0367 100L D 4.3499 8.2791 114.8671 54.7262 39.2079 174.2209 100M G 3.7836 7.6542 108.6178 44.5172 0.0000 173.4366 100N Y 4.6152 7.8883 116.9633 58.2521 38.2011 175.3836 100O Y 4.6642 8.8149 119.8935 56.7061 40.5183 174.8860 100P N 4.6814 8.7363 119.2579 53.6968 39.3043 174.8330 100Q Y 4.6774 9.1631 119.6426 56.8962 39.4416 175.2594 100R H 4.1094 8.0511 115.4362 56.0853 26.7304 173.9415 100S Y 4.7819 7.2910 113.9656 56.5389 40.4279 173.4522 100T M 5.2493 9.0579 121.2436 53.3004 32.5976 175.6333 101 D 4.7963 8.3076 123.8737 53.9972 40.9008 176.7462 102 V 4.5647 7.2778 119.5146 60.7566 34.6749 174.2413 103 W 5.3495 8.9543 126.1288 54.9646 32.8923 175.1957 104 G 4.2449 9.1262 113.2280 45.6031 0.0000 174.7261 105 K 4.4358 8.9195 120.2722 55.3157 32.1596 176.7830 106 G 3.8195 8.7884 102.2489 46.5721 0.0000 172.6505 107 T 4.6255 8.4593 114.5694 60.1838 70.6707 172.4850 108 T 4.8019 8.5412 123.3473 61.1301 69.4137 173.0469 109 V 4.6220 9.0463 129.3312 61.6107 33.9439 174.3878 110 T 4.3749 8.9576 126.2787 62.0446 70.2085 174.1968 111 V 4.5431 8.3085 128.6743 61.8529 31.2266 174.7318 112 S 4.7562 9.2538 122.0312 56.2295 64.7347 173.6081 113 S 4.4405 8.7911 120.8215 59.2600 64.2000 174.1613 114 A 3.2008 6.3275 122.1920 51.1184 17.7591 176.5255 115 S 4.8026 8.0583 116.8103 55.9177 65.2453 172.8305 116 T 4.3970 8.3133 119.0380 63.5797 68.8507 174.3000 117 K 4.6701 8.7894 123.6740 54.8097 36.7040 176.2112 118 G 4.2953 9.1081 112.0242 44.4268 0.0000 171.1639 119 P 5.4229 0.0000 0.0000 61.8753 33.4594 174.7695 120 S 4.6812 8.4317 116.1376 56.1024 64.1906 173.7742 121 V 4.1745 7.7713 124.2768 61.0156 33.4615 174.1520 122 F 5.1907 8.5278 125.9504 54.8658 42.3369 173.0808 123 P 4.5343 0.0000 0.0000 62.9213 32.9720 175.3630 124 L 4.9369 8.7711 122.8453 51.6695 41.6230 174.9073 125 A 4.3094 8.4754 124.2446 51.2165 19.3446 175.2883 126 P 4.7559 0.0000 0.0000 63.7033 31.6231 176.2838 127 S 4.7585 8.6927 124.3292 57.6344 63.3577 171.7820 128 S 4.4379 9.0301 123.8166 59.7207 62.8673 173.6616 129 K 4.0425 8.2978 122.3294 58.5788 31.2716 182.4767 130 S 4.5113 7.5579 111.9511 58.3169 62.9516 175.4359 112 T 4.6362 9.0938 119.9312 59.7295 70.7347 173.7081 113 S 4.4405 8.7911 120.8215 59.2600 64.2000 174.1613 114 G 2.8408 6.4175 107.1920 43.7184 0.0000 173.6255 115 G 4.2926 8.0783 109.9103 42.7177 0.0000 173.1305 116 T 4.3970 8.3133 119.0380 63.5797 68.8507 174.3000 117 A 4.6701 8.7394 127.0740 51.1097 22.7040 177.4112 118 A 4.6553 9.0181 127.0242 51.8268 20.4578 174.0639 119 L 5.3429 8.3067 121.0011 53.6753 43.7594 175.0695 120 G 4.1712 8.4517 109.2376 42.9024 0.0000 174.0742 121 C 4.6045 8.0613 123.6768 57.0156 28.5615 172.4520 122 L 4.9107 8.3878 127.4504 52.2658 45.1369 174.8808 123 V 4.2343 8.3402 119.8705 61.8213 33.7720 174.3630 124 K 4.9169 8.9011 121.4453 52.7695 32.3230 173.9073 125 D 4.6294 8.5754 120.8446 52.9165 41.3446 173.7883 126 Y 4.8859 8.6435 121.4266 58.3033 37.3231 174.8838 127 F 4.9085 8.6827 128.9292 57.0344 39.1577 172.9820 128 P 4.3879 0.0000 0.0000 64.7207 31.1673 176.3616 129 E 4.0725 8.4278 122.1294 58.9788 28.0716 182.4767 130 P 4.4613 0.0000 0.0000 63.3169 31.2516 178.1359 152 V 4.3596 7.9457 123.4844 61.1743 33.8297 174.5553 153 T 4.6149 8.8614 124.4009 61.6684 71.3249 173.2351 154 V 5.1296 8.3808 125.3949 60.0403 34.6409 174.5585 *156 S 4.9158 8.4476 121.1773 58.2704 65.2085 172.2767 157 W 5.3349 8.2489 118.8265 53.4318 32.5846 176.2516 *162 N 4.4147 8.4743 122.1331 53.6164 39.4364 175.3095 163 S 3.9625 9.6064 110.1080 59.7823 60.7351 173.2616 164 G 4.0307 8.0866 109.7579 45.3731 0.0000 176.0539 165 A 3.7583 7.5939 121.5872 53.5821 18.4960 177.0380 166 L 4.7402 7.5537 117.1709 53.4723 43.5084 175.6105 167 T 4.4850 8.4273 115.2533 62.0114 70.8317 174.5049 168 S 4.1516 8.0203 118.5105 59.7107 62.9899 174.2574 169 G 3.6866 8.5913 114.3911 45.1486 0.0000 172.1737 *171 V 4.0263 7.2824 118.4626 63.0770 32.6921 174.5963 172 H 4.6126 9.2968 124.4779 54.7359 32.2569 172.3268 173 T 4.9116 8.3508 120.8784 62.0166 69.2875 175.1960 174 F 4.4128 9.2925 126.3631 56.2811 39.8284 174.3319 175 P 4.4200 0.0000 0.0000 62.5151 31.8726 176.3152 176 A 4.6692 8.4525 122.7450 52.1324 19.5170 177.1476 177 V 4.2146 8.8982 120.7501 60.3821 33.7558 174.8816 178 L 4.3439 8.4123 126.7153 53.5067 42.5431 175.9394 179 Q 4.1703 8.6105 126.2417 55.2210 30.2476 176.8285 180 S 4.4345 8.0376 118.5446 57.3600 61.3474 174.5993 *182 S 4.3120 7.7894 115.1166 57.0537 65.0401 176.1659 183 G 3.8099 8.2858 108.7661 44.9437 0.0000 173.1524 184 L 4.6680 7.4922 119.7147 53.8998 43.9514 175.2970 185 Y 5.4984 7.9366 117.4627 56.2661 40.4792 175.5293 186 S 5.5453 8.2319 115.9821 57.3915 67.5357 173.1968 187 L 5.3342 8.8212 122.9274 54.3197 44.0386 175.5146 188 S 5.4255 8.7656 114.2325 56.9228 67.0443 173.0124 189 S 5.3422 9.0064 117.1958 56.8198 64.7886 173.3338 190 V 5.3367 9.2323 120.1301 59.6589 35.4342 174.9827 191 V 4.9224 7.9021 120.9839 59.0335 34.3901 174.5135 192 T 4.9939 8.2855 113.5175 60.3716 69.9515 173.9972 193 V 4.5757 7.9411 119.0478 58.1098 35.6747 173.8683 194 P 4.8191 0.0000 0.0000 62.7445 32.2145 177.8959 195 S 4.2420 8.6658 117.2675 61.4802 63.1080 176.8382 196 S 4.3131 8.0616 116.0009 61.2647 62.9370 175.6796 197 S 4.4095 8.1875 114.5060 60.0705 63.3481 176.2296 198 L 4.0145 7.5877 119.8231 57.8431 41.3578 178.6421 199 G 3.8650 8.0922 104.2948 46.5330 0.0000 173.8031 200 T 4.1372 8.1784 111.9998 63.6597 70.3780 175.0230 *203 Q 4.1833 7.8808 120.1122 53.9112 29.6169 175.9631 *205 T 4.5429 8.1292 111.3292 61.1020 70.1329 172.6310 206 Y 5.1574 8.4684 121.7092 56.3771 40.7134 174.5288 207 I 4.9882 9.7005 125.1402 59.6284 41.2325 171.9815 208 C 3.7651 8.4769 122.0916 53.8803 38.0346 172.5970 209 N 5.2599 8.7541 120.5820 51.6893 39.9901 173.6976 210 V 4.4946 8.5914 125.3423 60.0957 33.7812 174.5804 211 N 5.1175 9.3080 123.9378 51.9994 42.0361 172.5770 212 H 4.8722 9.0814 127.3043 53.4364 29.6683 173.7982 213 K 3.8129 8.2332 119.9655 58.6409 32.5136 177.7383 214 P 4.2334 0.0000 0.0000 64.6059 31.2569 176.9657 215 S 4.6067 7.5524 109.4910 57.0722 63.6956 173.5276 216 N 4.1621 7.6735 116.9079 54.9213 36.5119 173.7507 217 T 4.6213 7.7370 113.6501 61.9089 70.9857 174.1265 218 K 4.9721 8.5844 124.8452 54.5156 35.4216 175.6585 219 V 4.2781 8.8965 124.8114 61.1112 34.6323 173.7789 220 D 5.2413 8.8172 127.8195 52.6689 42.5649 175.1555 221 K 4.4472 8.4667 126.1716 54.4199 34.5079 174.9420 222 R 4.9472 8.3913 128.0978 54.8895 31.5746 175.2771 *225 V 4.4681 8.5629 124.9712 62.9461 32.0162 173.9648 226 E 4.8948 8.4926 124.4752 53.4319 32.2271 174.0221 227 P 4.4278 0.0000 0.0000 62.3923 32.1119 176.8558 228 K 4.1866 8.5601 120.2149 57.1786 32.8182 176.6699 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 E 8.44 4.82 0.00 1.82 1.92 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 2.22 2.58 0.00 3 Q 9.61 4.64 0.00 2.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.73 0.00 0.00 0.00 0.00 0.00 2.31 2.46 0.00 4 L 8.64 5.14 0.00 1.59 1.52 0.90 0.90 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 5 V 8.81 4.58 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 1.02 0.00 0.00 0.95 0.00 0.00 6 E 8.93 5.22 0.00 2.03 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 0.00 2.63 2.47 0.00 7 S 9.33 4.56 0.00 3.91 3.97 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 8 G 9.36 4.05 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 0.00 0.00 0.00 9 G 7.62 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 0.00 0.00 0.00 10 G 7.28 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 0.00 0.00 0.00 11 V 7.94 4.58 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 0.83 0.00 0.00 0.95 0.00 0.00 12 V 9.05 4.54 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 0.62 0.00 0.00 0.79 0.00 0.00 13 Q 8.55 4.66 0.00 1.97 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 7.07 0.00 0.00 0.00 0.00 0.00 2.54 2.32 0.00 14 P 0.00 4.25 0.00 2.14 2.01 0.00 3.72 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.90 0.00 15 G 9.69 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 0.00 0.00 0.00 16 G 7.45 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 17 S 8.26 5.35 0.00 3.74 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 18 L 8.52 4.41 0.00 1.60 1.24 0.89 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 19 R 8.65 4.94 0.00 1.81 1.79 0.00 3.05 0.00 0.00 3.11 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.68 0.00 20 L 8.88 4.88 0.00 1.02 1.33 0.14 0.25 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 21 S 8.98 5.42 0.00 3.83 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 22 C 8.74 5.13 0.00 2.89 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 23 L 8.79 4.75 0.00 1.73 1.45 0.74 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 24 A 8.29 5.19 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 S 8.88 4.29 0.00 3.84 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 26 G 10.54 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 27 F 7.18 4.89 0.00 3.10 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 28 T 8.64 4.20 4.29 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 100Q Y 9.16 4.68 0.00 2.76 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 100R H 8.05 4.11 0.00 3.44 3.39 0.00 5.69 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 100S Y 7.29 4.78 0.00 3.18 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 100T M 9.06 5.25 0.00 1.33 2.08 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 2.38 2.12 0.00 101 D 8.31 4.80 0.00 2.85 2.82 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 0.00 0.00 0.00 102 V 7.28 4.56 1.74 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 0.93 0.00 0.00 0.63 0.00 0.00 103 W 8.95 5.35 0.00 3.07 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 0.00 104 G 9.13 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 0.00 0.00 0.00 105 K 8.92 4.44 0.00 1.79 1.73 0.00 1.82 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.36 1.00 7.81 106 G 8.79 3.82 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 0.00 0.00 0.00 0.00 0.00 0.00 107 T 8.46 4.63 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 1.38 0.00 0.00 108 T 8.54 4.80 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 1.22 0.00 0.00 109 V 9.05 4.62 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 0.61 0.00 0.00 0.74 0.00 0.00 110 T 8.96 4.37 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 1.24 0.00 0.00 111 V 8.31 4.54 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 0.69 0.00 0.00 0.85 0.00 0.00 112 S 9.25 4.76 0.00 3.82 3.66 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 0.00 113 S 8.79 4.44 0.00 4.04 3.88 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 0.00 114 A 6.33 3.20 -0.25 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 0.00 115 S 8.06 4.80 0.00 3.80 3.69 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 0.00 0.00 0.00 116 T 8.31 4.40 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 1.38 0.00 0.00 117 K 8.79 4.67 0.00 1.87 1.75 0.00 1.72 0.00 0.00 1.87 0.00 0.00 2.86 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.51 1.47 7.81 118 G 9.11 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 0.00 0.00 0.00 0.00 119 P 0.00 5.42 0.00 2.11 2.19 0.00 3.79 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.65 0.00 120 S 8.43 4.68 0.00 3.80 3.49 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 0.00 121 V 7.77 4.17 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 0.90 0.00 0.00 0.80 0.00 0.00 122 F 8.53 5.19 0.00 3.00 2.91 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 0.00 123 P 0.00 4.53 0.00 2.22 2.26 0.00 3.89 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.09 0.00 124 L 8.77 4.94 0.00 1.82 1.71 1.01 0.96 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 0.00 125 A 8.48 4.31 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 0.00 126 P 0.00 4.76 0.00 2.08 2.08 0.00 3.51 0.00 0.00 5.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.88 0.00 127 S 8.69 4.76 0.00 3.37 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 0.00 128 S 9.03 4.44 0.00 3.65 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 0.00 129 K 8.30 4.04 0.00 1.76 1.80 0.00 1.76 0.00 0.00 1.74 0.00 0.00 2.96 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.05 7.81 130 S 7.56 4.51 0.00 3.61 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 0.00 112 T 9.09 4.64 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 0.00 113 S 8.79 4.44 0.00 4.04 3.88 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 0.00 114 G 6.42 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 0.00 0.00 0.00 115 G 8.08 4.29 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 0.00 116 T 8.31 4.40 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 1.38 0.00 0.00 117 A 8.74 4.67 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 A 9.02 4.66 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 0.00 119 L 8.31 5.34 0.00 1.44 1.87 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 120 G 8.45 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 0.00 0.00 0.00 0.00 121 C 8.06 4.60 0.00 2.84 2.64 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 0.00 122 L 8.39 4.91 0.00 1.48 1.49 0.92 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 123 V 8.34 4.23 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 0.86 0.00 0.00 0.93 0.00 0.00 124 K 8.90 4.92 0.00 2.04 1.84 0.00 1.91 0.00 0.00 1.78 0.00 0.00 2.13 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.26 7.81 125 D 8.58 4.63 0.00 2.47 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 0.00 126 Y 8.64 4.89 0.00 2.82 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 F 8.68 4.91 0.00 2.62 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 0.00 128 P 0.00 4.39 0.00 2.05 1.96 0.00 2.20 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 2.01 1.92 0.00 129 E 8.43 4.07 0.00 1.98 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 2.24 1.92 0.00 130 P 0.00 4.46 0.00 2.01 1.93 0.00 2.20 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 1.87 1.93 0.00 152 V 7.95 4.36 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.00 0.00 -0.29 0.00 0.00 153 T 8.86 4.61 4.16 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 1.16 0.00 0.00 154 V 8.38 5.13 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 1.03 0.00 0.00 0.88 0.00 0.00 *156 S 8.45 4.92 0.00 3.98 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 0.00 157 W 8.25 5.33 0.00 3.47 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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8.61 4.17 0.00 2.07 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.71 6.87 0.00 0.00 0.00 0.00 0.00 2.35 2.28 0.00 180 S 8.04 4.43 0.00 3.84 3.81 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 *182 S 7.79 4.31 0.00 3.96 4.06 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 0.00 0.00 0.00 183 G 8.29 3.81 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 0.00 0.00 0.00 184 L 7.49 4.67 0.00 1.59 1.59 0.93 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 185 Y 7.94 5.50 0.00 1.52 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 0.00 0.00 0.00 186 S 8.23 5.55 0.00 3.75 3.77 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.82 5.33 0.00 1.89 1.80 1.03 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 188 S 8.77 5.43 0.00 3.75 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 0.00 189 S 9.01 5.34 0.00 4.03 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 0.00 190 V 9.23 5.34 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 0.85 0.00 0.00 1.28 0.00 0.00 191 V 7.90 4.92 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 0.00 0.00 -0.20 0.00 0.00 0.54 0.00 0.00 192 T 8.29 4.99 4.16 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 1.15 0.00 0.00 193 V 7.94 4.58 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 -0.01 0.00 0.00 0.46 0.00 0.00 194 P 0.00 4.82 0.00 2.23 2.18 0.00 3.75 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.01 0.00 195 S 8.67 4.24 0.00 3.91 3.96 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 0.00 196 S 8.06 4.31 0.00 3.88 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 0.00 197 S 8.19 4.41 0.00 4.16 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 0.00 198 L 7.59 4.01 0.00 1.94 1.88 1.04 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 199 G 8.09 3.87 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 0.00 0.00 0.00 200 T 8.18 4.14 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 1.21 0.00 0.00 *203 Q 7.88 4.18 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.95 6.71 0.00 0.00 0.00 0.00 0.00 2.26 1.89 0.00 *205 T 8.13 4.54 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 0.00 206 Y 8.47 5.16 0.00 3.08 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 0.00 207 I 9.70 4.99 1.90 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 1.30 1.23 0.85 0.00 0.00 208 C 8.48 3.77 0.00 1.57 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 0.00 209 N 8.75 5.26 0.00 2.54 2.69 0.00 0.00 6.50 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 210 V 8.59 4.49 1.94 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 0.76 0.00 0.00 0.78 0.00 0.00 211 N 9.31 5.12 0.00 2.61 2.58 0.00 0.00 6.21 7.92 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 0.00 212 H 9.08 4.87 0.00 2.95 3.04 0.00 5.67 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 213 K 8.23 3.81 0.00 1.73 1.81 0.00 1.70 0.00 0.00 1.60 0.00 0.00 2.88 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.63 1.52 7.81 214 P 0.00 4.23 0.00 1.85 2.05 0.00 3.08 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.96 0.00 215 S 7.55 4.61 0.00 4.05 4.06 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 0.00 0.00 0.00 216 N 7.67 4.16 0.00 2.92 2.92 0.00 0.00 6.84 6.88 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 0.00 217 T 7.74 4.62 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 1.18 0.00 0.00 218 K 8.58 4.97 0.00 1.54 1.63 0.00 1.65 0.00 0.00 1.59 0.00 0.00 2.88 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.27 1.35 7.81 219 V 8.90 4.28 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 0.88 0.00 0.00 0.85 0.00 0.00 220 D 8.82 5.24 0.00 2.51 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 0.00 221 K 8.47 4.45 0.00 1.78 1.56 0.00 1.48 0.00 0.00 1.50 0.00 0.00 2.94 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.40 7.81 222 R 8.39 4.95 0.00 1.96 1.82 0.00 3.36 0.00 0.00 3.26 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.49 0.00 *225 V 8.56 4.47 2.41 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 1.27 0.00 0.00 1.25 0.00 0.00 226 E 8.49 4.89 0.00 2.13 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 2.22 2.33 0.00 227 P 0.00 4.43 0.00 2.10 2.06 0.00 3.72 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.13 0.00 228 K 8.56 4.19 0.00 1.88 1.82 0.00 1.62 0.00 0.00 1.76 0.00 0.00 3.01 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.41 1.44 7.81 * Residues marked with a * may have inaccurate shift predictions.