NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 T 4.2924 8.1593 115.2446 62.4677 68.3738 173.3216 3 T 4.2646 8.1154 116.2167 60.9760 69.3685 172.6460 4 Y 4.4032 7.2729 119.7452 58.3691 39.4021 176.9460 5 T 4.3686 8.5511 112.6978 62.5983 70.2411 174.8949 6 S 4.6523 7.7671 116.6832 55.4013 65.6661 174.5378 7 I 3.6777 8.5118 120.8521 63.6348 37.2007 177.9232 8 A 3.9454 8.1469 122.5929 55.5171 18.1191 179.0773 9 N 4.2784 8.0978 114.5521 56.4074 38.5655 177.7776 10 V 3.2224 7.2106 118.9300 65.9194 31.4376 177.8770 11 I 3.5338 7.3313 118.0733 64.4325 37.0459 178.3602 12 K 4.0610 8.2649 118.0564 58.4010 31.9864 178.3354 13 E 4.3860 7.5528 116.8119 55.6282 30.6038 176.4178 14 R 2.0000 6.5584 118.5978 56.0977 30.2660 175.5400 15 R 4.4384 6.0684 122.8454 53.9230 33.2009 175.5479 16 S 4.3816 8.3831 117.2820 58.3478 63.4464 173.9084 17 V 4.2434 9.3768 125.8131 61.0449 33.2107 175.2541 18 R 4.3769 8.2879 124.2693 56.2382 32.4243 176.0649 19 T 4.4228 7.2495 113.4388 61.4303 70.5053 173.5600 20 F 5.1904 8.4422 123.5823 55.7851 42.4034 174.9555 21 T 4.5041 8.7640 114.2070 60.6426 69.9615 174.8332 22 D 4.5397 8.5110 120.3616 55.5469 41.0355 177.1801 23 K 3.7889 7.4354 120.4841 56.3078 32.5143 176.1392 24 A 4.1187 8.5775 129.1264 52.2694 18.9233 176.5303 25 V 4.4429 8.2556 122.4187 61.0515 33.0177 175.1000 26 E 4.2188 9.0198 127.2778 56.3783 30.2286 177.4705 27 K 4.1607 8.7447 125.6649 59.7622 32.5655 177.6730 28 D 4.5199 8.1136 117.9313 56.2490 40.7503 178.4730 29 L 3.9488 8.0286 121.7839 58.0780 42.1344 178.4814 30 L 4.1058 8.0140 118.4622 58.2539 41.5446 179.6060 31 I 3.7860 7.7527 119.1380 64.1204 36.9653 178.1405 32 E 3.9477 8.0476 120.1068 59.4033 29.5728 178.8633 33 L 3.9533 8.2125 119.2519 57.8423 41.4987 179.6239 34 L 4.1528 8.5608 119.3493 57.9210 41.3464 179.3065 35 N 4.4675 8.2958 115.6768 56.3149 38.8694 176.9299 36 D 4.6733 8.4672 120.2552 57.4584 40.7525 178.6725 37 A 3.9727 7.9195 120.1529 55.0363 18.6590 179.3206 38 T 3.4920 7.7646 108.0120 63.6002 68.3743 175.8559 39 W 4.3751 7.7388 120.0329 57.0158 28.6610 176.2588 40 A 4.3758 7.4523 121.3344 50.7741 18.6743 176.7332 41 P 4.5322 0.0000 0.0000 62.8300 32.0392 175.5658 42 N 4.8707 8.5869 118.8431 51.3448 39.9298 173.2814 43 H 4.2279 8.9655 123.3111 57.3368 30.5063 174.8676 44 K 3.7060 8.9654 123.4931 57.0857 29.7457 174.4383 45 H 4.1076 7.6643 114.8903 57.3263 28.5645 175.9187 46 R 3.7617 7.6443 117.5702 57.0997 31.2697 177.3548 47 E 2.0000 8.3183 116.5006 56.2329 26.7675 174.0590 48 P 4.1201 0.0000 0.0000 63.5319 32.4116 177.8070 49 W 4.0812 5.6910 115.9704 56.4408 28.8689 175.0845 50 N 4.8926 8.1628 116.7739 51.9680 42.8177 173.0617 51 C 5.4591 8.3362 116.7224 58.0923 32.7677 173.8665 52 K 4.4280 9.0317 120.6535 54.6363 35.0873 174.8680 53 L 4.8693 8.3505 127.7350 53.7298 43.5704 174.9534 54 Y 4.7764 9.1690 125.2468 56.2788 40.2792 174.8501 55 I 4.7492 8.0250 117.5231 58.9182 41.4705 176.3018 56 G 3.7995 8.3165 113.8713 46.6463 0.0000 177.0206 57 E 4.0077 8.8816 123.2313 58.5611 30.1315 178.7456 58 G 3.9220 8.1230 105.6934 48.0770 0.0000 175.5794 59 R 4.2229 8.2067 119.3860 58.4756 29.9917 179.0735 60 K 4.0302 8.1768 119.0641 59.1437 32.0022 179.3637 61 K 4.0324 8.0625 118.5235 59.0688 31.8025 179.2206 62 L 3.5290 7.6496 120.2248 58.0778 42.1735 178.6962 63 V 3.1106 7.7709 118.3128 66.0138 31.2148 177.5009 64 D 4.1440 8.0182 117.2057 57.3558 40.9286 177.9563 65 A 3.9416 7.4571 119.4589 55.1183 18.5335 179.5391 66 V 3.2955 7.9140 116.8703 66.1714 31.4865 178.3471 67 L 3.5924 8.0212 118.8756 57.7037 41.1729 179.3496 68 N 4.3999 8.0992 115.9736 55.8640 38.4717 177.2529 69 S 4.2987 7.5101 114.8946 60.2352 63.4365 175.0032 70 F 4.7935 6.9253 120.6463 57.0601 39.5168 175.7006 71 T 4.2853 8.5267 113.7566 61.4687 70.8221 175.4764 72 E 4.0799 8.6363 120.5655 59.3202 29.5087 179.3833 73 E 3.9230 8.1464 118.2730 59.4869 29.5547 178.9739 74 E 3.6975 7.7843 118.2242 59.4419 29.4875 179.4813 75 R 4.1317 8.4471 118.8013 59.4979 29.9173 178.3526 76 A 3.9962 8.0385 119.8251 54.8874 18.4047 179.1579 77 K 4.0558 7.6453 116.7654 58.7872 32.6757 178.3532 78 R 4.6091 8.3147 117.0439 56.2335 31.7276 178.3011 79 G 3.8639 8.1909 106.2874 47.9911 0.0000 175.6222 80 K 4.0995 7.8937 123.1441 58.3225 32.3762 178.7290 81 I 3.7113 7.7259 119.6312 64.3721 37.0588 177.8807 82 L 4.1331 8.1697 121.3772 58.3419 41.4765 179.2209 83 S 4.0957 8.1638 114.1841 61.4113 62.8226 176.0264 84 D 4.4327 8.4167 122.7547 57.2064 40.3817 178.9108 85 R 4.0171 7.9904 117.7189 59.6094 30.6213 178.1824 86 F 4.2551 8.9339 117.9970 60.4678 38.7215 177.1666 87 L 4.4673 8.0507 116.5597 55.8268 41.6857 178.1295 88 S 4.9804 7.6280 113.5510 57.2331 63.5151 173.5369 89 T 4.5180 7.2411 118.9366 61.6139 69.5382 172.0518 90 P 4.5069 0.0000 0.0000 65.4901 32.4500 176.3154 91 A 5.0275 7.8896 118.5172 50.4510 23.1944 175.2454 92 Q 4.9256 8.9290 118.6222 54.0631 33.0312 174.6998 93 I 4.9403 8.6766 124.1543 59.4084 40.4280 174.8711 94 V 4.3842 8.8416 128.8104 62.4859 32.7322 174.7680 95 V 4.9707 8.9666 129.0470 61.7002 33.9598 174.3163 96 Y 5.7723 8.0859 124.2104 55.8108 41.6042 172.6561 *98 N 4.7461 8.6007 115.2333 53.5695 39.8925 174.1950 99 E 4.3221 9.2916 125.9232 54.7779 29.8477 175.6046 100 D 4.4438 8.7043 127.4730 53.6262 41.7607 174.7993 101 P 4.3769 0.0000 0.0000 64.5975 31.8515 176.1789 102 R 4.5007 8.4761 120.1999 54.5210 31.7630 176.3094 103 Q 3.9412 8.9908 124.1753 59.6409 28.8359 179.0379 104 I 3.6796 7.6809 119.7113 64.6260 37.1943 178.4119 105 Q 4.1488 7.9993 118.3247 58.7744 28.5367 178.4270 106 R 3.9057 8.4409 120.1594 59.7936 30.1828 178.3642 107 D 4.4203 8.6781 118.8518 57.3323 40.7940 178.6194 108 E 4.0480 8.6160 119.5417 59.6313 29.5001 179.2056 109 D 4.3718 8.4402 119.0887 57.3910 40.7911 178.0850 110 Y 4.1106 8.4660 120.1199 60.7382 38.7854 178.1757 111 A 4.1332 8.4201 121.4161 55.1792 18.5156 179.4547 112 A 4.3575 8.1449 120.6491 55.3045 18.2632 180.0791 113 T 4.1898 7.9391 113.2805 66.9645 68.5925 176.6625 114 C 4.5144 8.3746 118.2415 62.6864 28.3761 175.6804 115 A 4.2881 8.3277 122.6748 54.8727 17.9275 179.7963 116 F 3.9677 8.1711 115.5299 59.2760 39.2298 176.4326 *118 Q 4.3338 8.0103 119.8409 55.8339 30.8809 176.6461 119 N 4.1976 8.2631 115.3910 56.4504 38.4562 176.9925 120 F 3.7574 7.7138 121.5561 61.3040 39.4077 176.9850 121 Q 4.0309 8.0965 117.0963 59.0480 28.5287 178.9644 122 L 3.9623 7.7925 119.6200 57.8739 40.3654 179.4712 123 L 3.9252 8.1679 119.0878 57.5794 41.4306 179.6580 124 A 3.6825 7.9241 120.9760 54.7448 18.3530 179.1967 125 W 4.2698 8.2619 127.0192 60.9746 30.5240 177.4757 126 E 4.3437 8.0912 117.6279 59.0405 28.9209 178.1325 127 R 4.5225 7.1896 115.2074 55.3231 30.5658 177.1176 128 G 3.7324 8.3191 107.2020 45.2990 0.0000 173.5379 129 L 4.1023 7.8881 120.5335 53.9003 42.2350 177.1689 130 G 4.1526 9.5300 112.1285 45.9146 0.0000 172.1163 131 C 5.7828 8.4697 116.7622 58.2565 33.4556 173.5044 132 V 4.6125 8.8464 119.9909 60.0339 34.6477 173.9701 133 W 4.9115 9.1182 135.0000 56.6094 31.0690 174.9566 134 K 4.7089 9.6147 130.3663 55.4375 33.4754 175.8682 135 S 5.2030 8.6494 121.1178 57.3685 65.4315 173.0100 136 G 4.0305 9.4533 105.3152 44.7960 0.0000 174.4109 137 G 3.9610 8.9478 107.4876 48.6048 0.0000 175.4892 138 L 3.9494 8.3465 121.2513 58.2692 41.9630 178.6724 139 N 4.7080 8.1846 113.6013 55.5301 38.5154 175.7912 140 Y 4.6953 7.9555 114.2667 56.7116 38.9098 175.4658 141 N 4.6815 8.0752 120.8957 52.4039 40.0041 173.6555 142 P 4.3741 0.0000 0.0000 65.8747 31.3839 178.4248 143 L 4.0628 7.9668 118.6697 57.3372 41.5618 178.9889 144 F 4.2227 8.1551 120.3175 61.2949 39.5167 176.8973 145 I 3.3548 7.7521 119.4150 64.4168 36.9496 177.7081 146 E 3.9325 8.0418 119.8340 59.5557 29.2088 179.3085 147 G 3.6423 7.8311 104.1789 46.8064 0.0000 174.5872 148 I 4.2869 7.0588 113.1287 60.1313 37.8721 175.9179 149 G 3.7443 7.6457 107.3692 46.7055 0.0000 173.8448 150 L 4.3378 7.5062 118.9348 53.1541 43.1473 177.0430 151 T 4.2774 8.7045 112.9947 60.1352 70.1675 174.1432 152 R 4.0206 8.1384 122.2501 57.8669 30.6318 176.7787 153 G 3.9573 9.0198 112.3920 45.3070 0.0000 172.5545 154 Q 4.6299 7.5773 118.9797 54.6760 29.7684 175.0696 155 R 4.3944 8.4981 123.3513 54.7617 31.4234 174.9488 156 I 4.4821 8.1523 126.3781 60.5617 37.4279 175.9637 157 V 3.9833 8.4789 126.6873 64.5947 31.9310 175.8473 158 G 4.2637 7.1652 105.5234 46.0946 0.0000 172.1401 159 I 5.0607 8.1918 121.4943 59.2872 39.7470 175.1169 160 L 4.7224 9.0309 128.8450 54.5310 43.0694 175.6891 161 H 5.0725 9.4675 122.3596 54.3817 30.7548 174.1544 162 I 4.8856 8.2732 124.7398 59.1064 40.6660 175.1968 163 G 4.0278 8.0482 112.0742 46.1045 0.0000 171.8947 164 Y 5.1579 7.9806 117.5437 57.7872 39.4122 175.1329 165 F 5.2633 8.2456 114.8705 55.8789 40.7784 173.8444 166 D 4.8267 8.6659 119.5220 52.6788 40.0042 175.5095 167 K 4.6952 7.9862 116.6752 56.5330 35.1011 174.5192 168 A 4.6248 8.1807 121.3146 50.2132 21.9684 174.6186 169 P 4.3703 0.0000 0.0000 62.3917 31.9825 176.7601 170 E 4.0914 8.6979 121.0064 56.2040 30.0178 177.4341 171 G 3.6339 8.5457 110.6567 45.8230 0.0000 172.6786 172 K 4.3170 8.3457 124.5177 54.0517 33.4270 175.9997 173 A 4.0537 8.5269 129.2637 52.6546 18.8882 176.8641 174 R 4.4813 8.1706 120.5633 54.9744 31.8885 176.3185 175 T 4.1777 8.1552 117.3374 62.1298 69.3884 173.2964 176 P 4.2240 0.0000 0.0000 62.7987 31.9705 177.1278 177 I 3.9009 8.5925 123.4356 64.0522 38.0577 177.7066 178 T 3.8737 7.9282 109.2804 64.2351 68.4772 174.5124 179 E 4.3984 8.3681 119.9530 56.6794 29.9004 176.2736 180 K 4.5096 7.7050 118.8764 55.7330 33.1415 175.9776 *182 E 4.0233 8.1467 118.0144 56.0765 30.6040 174.2772 183 I 4.2424 8.2834 126.6304 59.8500 38.4865 175.0393 184 I 4.4064 8.2989 126.4401 59.5173 38.2708 175.4111 185 E 4.2348 8.4717 122.7044 56.4799 29.5055 175.1978 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 T 8.16 4.29 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 1.26 0.00 0.00 3 T 8.12 4.26 4.10 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 0.00 0.00 0.00 1.13 0.00 0.00 4 Y 7.27 4.40 0.00 3.13 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 T 8.55 4.37 4.28 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 1.24 0.00 0.00 6 S 7.77 4.65 0.00 3.84 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 7 I 8.51 3.68 1.81 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.59 0.89 0.00 0.00 8 A 8.15 3.95 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 9 N 8.10 4.28 0.00 2.97 3.09 0.00 0.00 6.66 6.96 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 10 V 7.21 3.22 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 1.10 0.00 0.00 0.13 0.00 0.00 11 I 7.33 3.53 1.90 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 1.45 0.56 0.84 0.00 0.00 12 K 8.26 4.06 0.00 1.73 1.83 0.00 1.67 0.00 0.00 1.68 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.42 1.55 7.81 13 E 7.55 4.39 0.00 2.17 2.24 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 2.35 2.47 0.00 14 R 6.56 2.00 0.00 1.24 1.42 0.00 3.12 0.00 0.00 3.09 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.34 0.00 15 R 6.07 4.44 0.00 1.70 1.67 0.00 3.51 0.00 0.00 3.05 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.58 0.00 16 S 8.38 4.38 0.00 3.82 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 17 V 9.38 4.24 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 0.30 0.00 0.00 0.34 0.00 0.00 18 R 8.29 4.38 0.00 1.70 1.86 0.00 3.19 0.00 0.00 3.20 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.54 0.00 19 T 7.25 4.42 4.14 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 0.00 0.00 1.21 0.00 0.00 20 F 8.44 5.19 0.00 3.09 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 21 T 8.76 4.50 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 1.28 0.00 0.00 22 D 8.51 4.54 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 23 K 7.44 3.79 0.00 1.79 1.81 0.00 1.51 0.00 0.00 1.48 0.00 0.00 2.58 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.94 1.24 7.81 24 A 8.58 4.12 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 25 V 8.26 4.44 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 0.80 0.00 0.00 0.88 0.00 0.00 26 E 9.02 4.22 0.00 2.09 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 2.46 2.27 0.00 27 K 8.74 4.16 0.00 1.84 1.81 0.00 1.71 0.00 0.00 1.82 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.52 1.59 7.81 28 D 8.11 4.52 0.00 2.75 2.71 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 29 L 8.03 3.95 0.00 1.79 1.89 0.93 0.55 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 30 L 8.01 4.11 0.00 1.94 1.80 0.93 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 31 I 7.75 3.79 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 1.42 0.70 0.94 0.00 0.00 32 E 8.05 3.95 0.00 2.10 2.18 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 2.32 2.38 0.00 33 L 8.21 3.95 0.00 1.93 1.37 0.65 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 34 L 8.56 4.15 0.00 1.90 1.82 0.88 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 35 N 8.30 4.47 0.00 3.01 3.00 0.00 0.00 7.09 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 36 D 8.47 4.67 0.00 2.89 2.74 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 37 A 7.92 3.97 0.94 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 0.00 0.00 38 T 7.76 3.49 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 1.35 0.00 0.00 39 W 7.74 4.38 0.00 3.60 3.40 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 40 A 7.45 4.38 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 41 P 0.00 4.53 0.00 2.34 2.30 0.00 3.79 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.05 0.00 42 N 8.59 4.87 0.00 2.73 3.02 0.00 0.00 5.90 7.90 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 43 H 8.97 4.23 0.00 3.24 3.24 0.00 6.02 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.97 3.71 0.00 1.83 1.77 0.00 1.91 0.00 0.00 1.57 0.00 0.00 2.94 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.06 1.20 7.81 45 H 7.66 4.11 0.00 3.07 3.25 0.00 5.94 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 R 7.64 3.76 0.00 1.60 1.77 0.00 3.26 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.69 0.00 47 E 8.32 2.00 0.00 1.42 1.12 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 1.91 1.77 0.00 48 P 0.00 4.12 0.00 2.01 1.95 0.00 2.47 0.00 0.00 3.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.86 0.00 49 W 5.69 4.08 0.00 2.48 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 50 N 8.16 4.89 0.00 1.44 1.74 0.00 0.00 6.68 7.38 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 51 C 8.34 5.46 0.00 2.76 2.74 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 52 K 9.03 4.43 0.00 1.77 1.43 0.00 1.59 0.00 0.00 1.49 0.00 0.00 2.78 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.42 1.49 7.81 53 L 8.35 4.87 0.00 1.55 1.46 0.94 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 54 Y 9.17 4.78 0.00 2.97 2.88 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 55 I 8.02 4.75 1.89 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 1.27 0.74 0.92 0.00 0.00 56 G 8.32 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 57 E 8.88 4.01 0.00 2.08 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 2.40 2.40 0.00 58 G 8.12 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 59 R 8.21 4.22 0.00 2.06 2.10 0.00 3.41 0.00 0.00 3.43 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.77 0.00 60 K 8.18 4.03 0.00 2.08 1.86 0.00 1.69 0.00 0.00 1.66 0.00 0.00 2.97 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.47 1.50 7.81 61 K 8.06 4.03 0.00 2.17 1.98 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.90 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.49 1.49 7.81 62 L 7.65 3.53 0.00 1.01 1.61 0.87 0.97 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 63 V 7.77 3.11 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 0.66 0.00 0.00 0.93 0.00 0.00 64 D 8.02 4.14 0.00 3.00 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 65 A 7.46 3.94 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 66 V 7.91 3.30 1.71 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 0.32 0.00 0.00 0.53 0.00 0.00 67 L 8.02 3.59 0.00 1.54 1.63 0.88 0.73 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 68 N 8.10 4.40 0.00 2.72 2.86 0.00 0.00 7.06 7.89 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 69 S 7.51 4.30 0.00 4.15 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 0.00 70 F 6.93 4.79 0.00 3.16 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 71 T 8.53 4.29 4.26 0.00 0.00 0.00 0.00 0.00 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 72 E 8.64 4.08 0.00 2.01 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 2.42 2.36 0.00 73 E 8.15 3.92 0.00 1.98 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 2.37 2.39 0.00 74 E 7.78 3.70 0.00 1.84 1.12 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 2.10 2.20 0.00 75 R 8.45 4.13 0.00 2.12 2.01 0.00 3.14 0.00 0.00 3.21 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.80 0.00 76 A 8.04 4.00 1.38 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 0.00 0.00 77 K 7.65 4.06 0.00 1.84 1.90 0.00 1.69 0.00 0.00 1.60 0.00 0.00 2.98 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.39 1.43 7.81 78 R 8.31 4.61 0.00 1.78 1.94 0.00 3.08 0.00 0.00 2.94 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.54 0.00 79 G 8.19 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 80 K 7.89 4.10 0.00 1.86 1.83 0.00 1.79 0.00 0.00 1.79 0.00 0.00 2.99 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.53 1.41 7.81 81 I 7.73 3.71 1.91 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 0.72 0.96 0.00 0.00 82 L 8.17 4.13 0.00 2.02 1.66 1.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 83 S 8.16 4.10 0.00 4.11 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 84 D 8.42 4.43 0.00 3.08 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 85 R 7.99 4.02 0.00 2.13 2.28 0.00 3.52 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.90 0.00 86 F 8.93 4.26 0.00 3.13 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 2.57 2.53 0.00 122 L 7.79 3.96 0.00 1.81 1.65 0.88 0.52 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 0.00 123 L 8.17 3.93 0.00 1.50 1.53 0.85 0.68 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 0.00 124 A 7.92 3.68 1.05 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 0.00 125 W 8.26 4.27 0.00 3.54 3.26 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.09 4.34 0.00 2.10 2.24 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 2.40 2.57 0.00 127 R 7.19 4.52 0.00 1.93 1.95 0.00 3.43 0.00 0.00 3.23 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.72 0.00 128 G 8.32 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 0.00 129 L 7.89 4.10 0.00 1.65 1.52 0.78 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 130 G 9.53 4.15 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 0.00 0.00 0.00 131 C 8.47 5.78 0.00 2.96 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 0.00 132 V 8.85 4.61 2.29 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 1.02 0.00 0.00 0.99 0.00 0.00 133 W 9.12 4.91 0.00 3.65 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 0.00 134 K 9.61 4.71 0.00 2.10 1.77 0.00 1.50 0.00 0.00 1.48 0.00 0.00 2.96 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.41 1.48 7.81 135 S 8.65 5.20 0.00 4.17 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 0.00 136 G 9.45 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 0.00 137 G 8.95 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 0.00 0.00 0.00 138 L 8.35 3.95 0.00 1.72 1.66 0.17 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 139 N 8.18 4.71 0.00 3.01 2.83 0.00 0.00 7.00 6.97 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 0.00 140 Y 7.96 4.70 0.00 3.08 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 0.00 141 N 8.08 4.68 0.00 3.07 2.99 0.00 0.00 6.88 7.02 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 0.00 142 P 0.00 4.37 0.00 2.33 2.34 0.00 3.83 0.00 0.00 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.11 0.00 143 L 7.97 4.06 0.00 1.78 1.79 1.02 1.04 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 0.00 144 F 8.16 4.22 0.00 2.98 3.32 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 0.00 145 I 7.75 3.35 1.85 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 1.39 0.62 0.87 0.00 0.00 146 E 8.04 3.93 0.00 2.18 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 2.27 2.31 0.00 147 G 7.83 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 0.00 148 I 7.06 4.29 1.79 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.42 0.44 0.00 0.00 149 G 7.65 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 0.00 150 L 7.51 4.34 0.00 1.60 1.36 0.41 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 151 T 8.70 4.28 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 1.18 0.00 0.00 152 R 8.14 4.02 0.00 1.79 1.87 0.00 3.25 0.00 0.00 3.24 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.64 0.00 153 G 9.02 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 0.00 0.00 0.00 154 Q 7.58 4.63 0.00 2.14 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.60 0.00 0.00 0.00 0.00 0.00 2.61 2.30 0.00 155 R 8.50 4.39 0.00 2.02 1.89 0.00 3.43 0.00 0.00 3.76 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.66 0.00 156 I 8.15 4.48 2.07 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.69 1.12 0.00 0.00 157 V 8.48 3.98 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 0.49 0.00 0.00 0.96 0.00 0.00 158 G 7.17 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.19 5.06 2.03 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.16 0.94 0.00 0.00 160 L 9.03 4.72 0.00 1.34 1.51 0.36 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 161 H 9.47 5.07 0.00 3.12 3.20 0.00 5.57 0.00 0.00 0.00 0.00 6.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 I 8.27 4.89 1.75 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 1.33 1.27 0.94 0.00 0.00 163 G 8.05 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 0.00 164 Y 7.98 5.16 0.00 3.07 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 0.00 165 F 8.25 5.26 0.00 3.10 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 0.00 166 D 8.67 4.83 0.00 2.71 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 0.00 167 K 7.99 4.70 0.00 1.90 1.83 0.00 1.62 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.37 1.47 7.81 168 A 8.18 4.62 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 0.00 169 P 0.00 4.37 0.00 2.02 1.99 0.00 3.77 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.09 0.00 170 E 8.70 4.09 0.00 1.96 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 2.34 2.34 0.00 171 G 8.55 3.63 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 0.00 0.00 0.00 172 K 8.35 4.32 0.00 1.68 1.68 0.00 1.78 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.34 7.81 173 A 8.53 4.05 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 0.00 174 R 8.17 4.48 0.00 1.78 1.84 0.00 3.34 0.00 0.00 3.33 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.54 0.00 175 T 8.16 4.18 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 0.00 176 P 0.00 4.22 0.00 2.16 1.99 0.00 3.68 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.08 0.00 177 I 8.59 3.90 1.86 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.22 0.91 0.00 0.00 178 T 7.93 3.87 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 0.00 179 E 8.37 4.40 0.00 2.06 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 2.30 2.27 0.00 180 K 7.71 4.51 0.00 1.79 1.74 0.00 1.72 0.00 0.00 1.62 0.00 0.00 2.94 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.35 1.32 7.81 *182 E 8.15 4.02 0.00 1.95 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 2.19 2.34 0.00 183 I 8.28 4.24 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 1.41 0.71 0.97 0.00 0.00 184 I 8.30 4.41 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 1.47 0.47 0.91 0.00 0.00 185 E 8.47 4.23 0.00 2.01 1.84 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 2.17 2.29 0.00 * Residues marked with a * may have inaccurate shift predictions.