NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.1652 8.2531 123.5867 51.9545 19.8018 175.5328 *3 G 3.8409 8.2166 100.6934 45.8581 0.0000 170.8458 4 P 5.0976 0.0000 0.0000 61.3712 32.8750 175.5833 5 A 4.3440 8.5224 122.2574 52.0877 19.3232 177.2811 6 A 4.2277 8.7968 121.9358 50.7828 20.3132 179.1019 7 G 4.5307 9.0146 106.7836 45.1890 0.0000 176.0347 8 Q 4.5704 8.9712 122.7503 53.4224 30.2731 175.1445 9 A 4.1562 8.3378 124.0357 52.1406 19.0817 177.0050 10 Y 3.5853 8.3507 123.8111 57.1863 39.4140 174.9707 11 D 4.4406 7.6314 126.6193 53.1086 40.6223 175.5297 12 A 4.5397 8.6041 129.0974 51.6021 20.1706 178.1714 13 G 3.6950 8.0101 105.7557 47.3551 0.0000 174.6145 14 N 4.8735 8.7763 121.8615 52.6429 38.6451 174.7249 15 L 4.1794 7.7830 118.9585 54.7621 42.4242 177.3274 16 D 4.6546 8.3871 122.4087 52.8171 40.1369 176.7768 17 V 3.6949 8.2199 125.2933 65.4131 31.9803 177.9078 18 A 4.4487 8.0691 120.9692 54.2506 18.3897 177.8264 19 S 4.3490 8.0051 109.1227 58.3231 63.5436 174.4503 20 S 4.0738 7.8431 116.9325 58.4110 62.3076 172.2728 21 P 4.2456 0.0000 0.0000 64.6036 31.3793 176.7539 22 V 4.2367 7.5493 117.2519 60.9505 32.8029 175.5233 23 K 3.9781 7.9371 126.4219 53.2107 31.9510 173.6434 24 P 4.6091 0.0000 0.0000 62.5823 33.2150 174.8901 25 T 4.9953 8.6924 119.3176 61.8283 71.5276 172.9702 26 L 5.1868 8.8393 127.1876 53.0702 44.0634 175.8179 27 S 5.1851 9.0148 117.4677 56.6756 66.6593 172.8470 28 I 5.4681 8.0484 122.2027 58.6816 39.7726 175.6075 29 T 3.6915 8.4220 120.9453 64.5014 69.5151 173.0080 30 K 3.7201 8.4824 125.2932 54.5757 33.0889 174.9206 31 K 4.5681 8.8988 127.6463 54.7788 34.3934 174.8060 32 T 5.2247 8.6219 123.5914 61.9029 70.6720 173.5689 33 L 5.0897 8.9656 126.5210 52.7877 45.2006 176.5320 34 T 4.2879 8.9801 111.7770 61.1962 69.5061 175.5279 35 A 4.0367 8.6700 124.8066 55.3831 18.2982 179.8593 36 A 4.0947 7.9098 118.4776 55.0553 18.7359 178.9032 37 E 4.2163 8.2007 113.6048 57.7268 30.3349 178.3755 38 A 4.1701 7.7671 122.1971 53.6952 18.5011 175.8921 39 P 4.4732 0.0000 0.0000 64.2403 31.6813 176.1828 40 N 4.3975 9.3068 117.5054 52.9512 36.5260 174.0704 41 A 4.0674 8.0679 121.7620 52.2620 19.6293 177.2868 42 K 4.6582 8.6075 121.8454 55.0551 33.4619 175.9626 43 V 4.2857 8.6906 126.6287 61.2188 33.4123 175.7600 44 T 4.7138 8.2065 124.1351 62.7046 69.9908 173.6074 *46 E 4.3676 8.4623 121.0074 56.3941 31.4692 174.7455 47 L 5.0419 9.1635 126.5988 54.1351 43.6694 175.4704 48 S 5.3700 9.4170 122.5260 56.7619 66.6932 173.1538 49 V 4.7856 8.7497 121.7058 61.1956 34.2733 174.0506 50 E 4.9616 8.8045 127.4385 55.4642 33.2586 176.0808 51 G 4.0543 9.7105 112.8688 45.7209 0.0000 173.3965 52 A 4.7313 8.5970 119.4500 51.0158 20.1869 176.3538 53 A 4.4732 8.2086 120.3073 54.4518 18.7561 177.7451 54 D 5.0087 8.9273 120.2183 54.4671 39.0173 174.7248 55 K 4.5897 8.2567 116.7454 56.0832 33.9282 175.0701 56 Y 4.9636 7.3524 115.9419 55.6125 41.3679 174.4206 57 A 4.3662 8.7764 118.7011 52.9567 26.3000 176.6911 58 A 4.7663 8.0283 119.1380 51.2910 20.1894 176.5676 59 T 5.1809 8.9798 112.5480 60.3926 73.0397 173.9398 60 G 4.5079 9.2552 110.5756 45.0794 0.0000 171.7472 61 L 5.2909 9.0156 126.7673 53.1885 45.8551 175.4399 62 H 5.1099 8.6880 122.0960 54.6110 30.7806 174.2229 63 I 4.9085 8.0829 124.6043 59.3450 39.4334 174.7542 64 Q 5.0426 9.3141 125.0178 54.3567 31.8899 174.3155 65 F 5.5008 7.9608 114.5010 54.8881 41.8011 173.4800 66 D 4.4976 9.1167 118.9345 54.7025 41.2833 176.1266 67 P 4.4562 0.0000 0.0000 64.9506 31.5738 177.6175 68 K 4.2151 8.4803 117.0176 58.3548 32.2721 177.2673 69 L 4.5309 8.0153 118.9527 53.8552 43.0850 176.1903 70 K 4.6721 8.2957 121.9564 54.3738 35.2161 174.8310 71 L 4.3266 8.7160 129.7287 55.0443 42.8235 175.8830 72 I 4.3113 8.3904 128.5547 58.9577 37.7671 174.2392 73 P 4.4573 0.0000 0.0000 62.1843 32.0693 176.9386 74 D 4.7415 8.6597 121.2191 52.3219 41.2147 176.7149 75 E 3.9727 8.6406 115.8982 59.1171 29.5910 177.1734 76 D 4.5032 8.4282 118.0774 54.3761 41.2395 177.3567 77 G 3.8916 8.4271 108.1798 44.8712 0.0000 173.7739 78 A 4.1623 7.8209 123.4158 51.9776 19.0243 178.8060 79 L 3.8885 8.4242 122.0671 57.0105 42.2310 176.6559 80 A 4.8855 7.3697 117.1734 51.1154 22.5115 175.5919 81 T 4.9163 9.2006 115.5816 61.4002 71.8374 174.0061 82 A 3.4708 8.8882 128.2584 52.0741 19.3477 177.3537 83 G 4.1022 8.2825 111.0611 43.8666 0.0000 174.1878 84 R 3.8443 8.5265 116.4337 59.1725 30.4430 178.9680 85 A 4.0688 8.3467 120.7042 54.7075 18.7244 178.3971 86 A 4.5906 7.8686 117.3437 51.8515 19.1237 179.0613 87 R 3.8994 7.7009 115.7769 59.2393 29.4908 177.7966 88 L 4.3542 7.5623 115.9924 54.8188 42.5546 176.7612 89 L 4.0681 7.3282 119.7128 54.7433 41.9474 177.1458 90 E 4.1711 8.4132 123.2621 58.1842 30.4373 176.9512 91 L 4.8196 8.2582 122.0938 53.0485 44.7035 175.8126 92 K 5.4213 8.6243 124.9028 54.9741 36.1272 175.6066 93 K 4.9542 9.7046 123.3514 55.3389 36.4668 174.8599 94 A 4.9701 8.5598 123.3389 50.1187 21.5648 175.0125 95 E 4.8040 9.2271 118.9876 54.4049 33.6916 174.6153 96 A 4.0241 8.6478 122.1317 53.0463 18.7596 175.1845 97 D 4.5932 9.1153 115.8232 53.8688 44.0855 177.1708 98 T 4.7543 7.3252 106.9086 59.3642 72.4888 174.9741 99 D 4.5331 8.7173 120.3628 56.7490 40.9859 176.7550 100 N 4.4987 7.4914 117.5128 51.4380 38.1865 174.2339 101 S 4.9785 7.7315 111.0806 58.6543 66.8018 173.4514 102 F 5.4130 8.6748 115.7558 55.3864 42.0012 172.7303 103 F 5.3062 9.3039 121.6965 56.5222 42.1064 174.0239 104 T 4.5303 7.9086 114.9181 59.7214 71.9937 172.6117 105 A 5.1092 8.5083 123.8341 50.8867 23.1821 175.2607 106 T 5.2346 9.0156 110.2813 60.4870 73.0287 172.8214 107 G 4.4332 8.6685 108.3261 45.9644 0.0000 171.4214 108 S 5.0293 8.1361 113.5313 57.9263 64.7985 175.3959 109 S 4.4558 8.5581 115.6259 59.2465 63.4165 173.8459 110 T 4.6815 7.2671 109.4280 59.9500 72.4883 174.1578 111 N 4.6695 8.3415 120.0758 52.3139 36.8608 175.5075 112 N 4.7388 7.5253 112.3976 52.1496 38.4899 176.2113 113 G 2.8888 7.2833 106.3676 46.7921 0.0000 173.1648 114 K 5.1676 8.4757 120.4301 54.1082 36.0871 175.4746 115 D 4.6987 8.5644 121.1547 54.4509 42.1819 175.3197 116 G 3.7553 8.7033 104.4670 43.9607 0.0000 172.3930 117 V 3.9789 8.4485 120.1299 63.0935 32.2129 177.8084 118 L 4.0139 9.3150 131.2799 57.1204 43.2610 176.4279 119 W 5.7075 8.1384 117.0910 55.0161 33.7244 173.9866 120 S 5.3281 9.4227 118.4181 56.9039 64.7688 172.5667 121 F 5.1696 7.9774 118.4288 56.1416 41.2645 172.4481 122 V 4.7457 8.3580 118.7678 61.0443 34.3746 173.8875 123 L 5.0419 8.6727 127.3304 52.8944 45.1094 174.9614 124 Q 4.9588 9.0069 124.7912 54.3693 31.0484 174.8274 125 V 3.8809 8.5877 127.3667 61.7261 33.0450 173.7734 126 P 4.5111 0.0000 0.0000 62.4567 32.2005 177.1720 127 A 4.0720 8.7258 123.4299 54.6074 18.4671 178.1297 128 D 4.7116 7.9704 113.2872 52.7840 39.9388 176.4816 129 A 4.4332 7.5185 122.2054 52.4909 18.9358 177.4279 130 Q 4.7379 9.4671 120.3684 52.8612 32.4898 173.4321 131 P 4.4949 0.0000 0.0000 63.8571 31.7304 176.7444 132 G 4.0066 8.7926 110.9528 45.3401 0.0000 173.7995 133 D 4.3736 8.0693 120.2816 54.2272 42.0044 175.5548 134 K 4.7447 7.9171 122.4904 54.8041 35.6424 174.7008 135 Y 4.9329 9.1769 125.1590 56.1976 40.6641 174.9778 136 D 5.0813 8.8842 124.8214 54.3699 42.7595 175.8253 137 V 5.1075 9.0244 121.5536 61.5763 34.9560 174.2110 138 Q 5.1017 9.4791 126.3634 54.0915 33.5462 174.4770 139 V 4.4164 8.9552 122.8887 62.6820 32.7066 174.7215 140 A 5.3162 8.7667 129.0757 50.2688 22.0122 174.5513 141 Y 4.8450 9.0762 121.5246 55.8716 41.9249 174.5075 142 Q 4.4169 8.1479 122.9174 54.3873 32.3552 174.1092 143 S 4.0246 8.1818 114.8524 58.2298 62.9173 173.4575 144 R 4.6287 7.9844 125.2406 54.9105 33.9573 174.8587 145 T 4.3168 8.3333 109.2726 62.4156 69.9594 174.7414 146 T 4.5863 7.1732 110.0785 60.1334 72.1062 172.4712 147 N 3.9385 8.7075 116.6310 53.8593 35.8970 174.8600 148 E 4.0119 7.8234 115.9088 56.6902 30.5464 176.4095 149 D 5.4162 8.4062 121.9797 54.3060 41.5170 175.8702 150 L 5.3337 9.5477 123.0689 53.7832 46.6282 175.8103 151 F 4.7687 10.0403 125.2217 58.3637 41.7791 172.5323 152 T 4.6600 8.6445 120.7337 61.4646 71.5381 171.1515 153 N 5.2049 8.4694 120.5898 51.0172 39.4267 175.5624 154 V 3.7680 8.8745 112.4044 64.3190 31.5716 178.2737 155 K 4.1042 8.0668 117.2440 56.6759 32.7036 176.5831 156 K 3.8964 7.7880 117.7864 57.1379 30.2487 174.4810 157 D 4.7799 7.6275 118.8976 52.6106 43.3934 175.0294 158 E 3.9440 8.7042 118.1128 59.9064 29.3528 178.9724 159 E 4.0661 8.2770 118.0778 59.1712 29.8186 178.6203 160 G 3.7914 8.2429 104.9670 47.8340 0.0000 175.4622 161 L 4.3620 8.3887 122.0350 57.3073 41.5089 179.7335 162 L 4.3876 8.0212 116.6006 55.3115 41.4164 178.7936 *164 Q 4.3589 8.3027 120.9421 56.2700 31.0297 176.9651 165 A 3.3014 8.1744 119.5088 54.6652 18.2565 179.2846 166 W 3.8506 8.4937 127.1480 60.8655 30.9011 178.1360 167 T 3.5517 7.6882 114.9678 66.6814 67.8720 176.1280 168 F 4.3981 7.5411 118.4979 59.0996 38.8423 177.5660 169 T 4.1112 7.2190 108.2079 62.6860 69.4522 175.4340 170 Q 4.0547 7.6027 116.6259 54.6654 31.1446 175.5899 171 G 4.0991 7.3105 104.5101 45.0661 0.0000 172.6770 172 I 4.7846 7.6158 121.5962 59.2176 38.9951 175.0689 173 E 4.4830 9.1889 129.3172 54.4121 30.6199 175.2972 174 Q 4.4643 8.7403 125.9611 56.0508 30.1259 175.8297 175 G 4.3349 8.3266 108.5436 46.1463 0.0000 170.9350 176 Y 5.3215 7.4367 115.7191 56.8195 42.0142 172.8126 177 I 5.2804 8.8334 121.3788 59.6748 39.8651 175.0900 178 Q 5.0729 9.6260 124.7561 54.3849 32.6303 174.1543 179 V 4.6402 8.6513 121.1610 61.1494 33.0997 174.7023 180 E 4.2271 9.5741 129.5303 57.0928 30.3888 176.5039 181 S 4.3853 8.6656 122.5742 58.4464 63.8754 174.4003 182 T 3.8848 8.5078 120.6763 63.9967 68.6781 174.4904 183 T 4.2196 8.3363 116.7911 61.4769 69.8653 174.6393 184 S 4.2086 8.2695 116.5125 58.6915 63.2265 173.7326 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 1 A 8.25 4.17 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 *3 G 8.22 3.84 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 4 P 0.00 5.10 0.00 2.08 2.09 0.00 3.73 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.94 0.00 5 A 8.52 4.34 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 6 A 8.80 4.23 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 7 G 9.01 4.53 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 0.00 8 Q 8.97 4.57 0.00 2.04 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.77 0.00 0.00 0.00 0.00 0.00 2.30 2.24 0.00 9 A 8.34 4.16 1.26 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 10 Y 8.35 3.59 0.00 2.42 2.69 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 11 D 7.63 4.44 0.00 2.52 2.33 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 12 A 8.60 4.54 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 13 G 8.01 3.70 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 0.00 0.00 0.00 14 N 8.78 4.87 0.00 2.73 2.85 0.00 0.00 6.79 7.85 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 15 L 7.78 4.18 0.00 1.78 1.67 1.04 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.39 4.65 0.00 2.70 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 17 V 8.22 3.69 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 1.09 0.00 0.00 1.01 0.00 0.00 18 A 8.07 4.45 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 19 S 8.01 4.35 0.00 4.03 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 20 S 7.84 4.07 0.00 4.02 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 21 P 0.00 4.25 0.00 2.06 2.07 0.00 3.69 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 2.02 2.06 0.00 22 V 7.55 4.24 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 0.90 0.00 0.00 0.94 0.00 0.00 23 K 7.94 3.98 0.00 1.14 0.74 0.00 1.02 0.00 0.00 0.61 0.00 0.00 2.39 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.88 7.81 24 P 0.00 4.61 0.00 1.54 1.60 0.00 3.64 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.18 0.00 25 T 8.69 5.00 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 1.23 0.00 0.00 26 L 8.84 5.19 0.00 1.36 1.46 0.62 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 27 S 9.01 5.19 0.00 3.81 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 28 I 8.05 5.47 2.01 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.51 1.03 0.00 0.00 29 T 8.42 3.69 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 1.13 0.00 0.00 30 K 8.48 3.72 0.00 1.38 1.19 0.00 1.62 0.00 0.00 1.60 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 0.40 1.05 7.81 31 K 8.90 4.57 0.00 1.80 1.78 0.00 1.47 0.00 0.00 1.64 0.00 0.00 2.88 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.34 1.47 7.81 32 T 8.62 5.22 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 1.26 0.00 0.00 33 L 8.97 5.09 0.00 1.59 1.57 0.95 0.51 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 34 T 8.98 4.29 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 1.22 0.00 0.00 35 A 8.67 4.04 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 36 A 7.91 4.09 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.20 4.22 0.00 2.14 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.33 0.00 38 A 7.77 4.17 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.47 0.00 2.06 2.26 0.00 3.83 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 2.05 2.30 0.00 40 N 9.31 4.40 0.00 2.86 2.91 0.00 0.00 7.24 7.35 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 41 A 8.07 4.07 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 42 K 8.61 4.66 0.00 1.61 1.74 0.00 1.69 0.00 0.00 1.60 0.00 0.00 2.83 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.32 1.38 7.81 43 V 8.69 4.29 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 0.91 0.00 0.00 0.90 0.00 0.00 44 T 8.21 4.71 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 1.13 0.00 0.00 *46 E 8.46 4.37 0.00 1.94 1.96 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 2.30 2.26 0.00 47 L 9.16 5.04 0.00 2.08 1.90 1.05 0.99 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 48 S 9.42 5.37 0.00 3.75 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 49 V 8.75 4.79 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.96 0.00 0.00 50 E 8.80 4.96 0.00 2.03 1.68 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 2.18 2.24 0.00 51 G 9.71 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 52 A 8.60 4.73 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 53 A 8.21 4.47 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 54 D 8.93 5.01 0.00 2.82 2.76 0.00 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0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 80 A 7.37 4.89 1.17 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 81 T 9.20 4.92 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 1.25 0.00 0.00 82 A 8.89 3.47 0.56 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 0.00 0.00 83 G 8.28 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 0.00 0.00 0.00 0.00 84 R 8.53 3.84 0.00 1.87 1.98 0.00 3.13 0.00 0.00 3.33 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.61 0.00 85 A 8.35 4.07 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 0.00 0.00 0.00 0.00 0.00 0.00 86 A 7.87 4.59 1.02 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 0.00 0.00 87 R 7.70 3.90 0.00 1.92 2.03 0.00 3.02 0.00 0.00 3.26 7.35 0.00 0.00 0.00 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0.00 96 A 8.65 4.02 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 97 D 9.12 4.59 0.00 2.67 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.33 4.75 4.18 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 1.15 0.00 0.00 99 D 8.72 4.53 0.00 2.66 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 0.00 100 N 7.49 4.50 0.00 2.32 2.77 0.00 0.00 6.37 7.45 0.00 0.00 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 S 7.73 4.98 0.00 3.83 3.72 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 0.00 102 F 8.67 5.41 0.00 3.19 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 0.00 103 F 9.30 5.31 0.00 2.90 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 0.00 104 T 7.91 4.53 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 0.18 0.00 0.00 105 A 8.51 5.11 1.10 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 0.00 0.00 0.00 106 T 9.02 5.23 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 1.41 0.00 0.00 107 G 8.67 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 0.00 0.00 0.00 0.00 108 S 8.14 5.03 0.00 3.76 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 0.00 109 S 8.56 4.46 0.00 4.06 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 0.00 110 T 7.27 4.68 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 0.00 111 N 8.34 4.67 0.00 2.73 2.81 0.00 0.00 6.40 6.92 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 0.00 112 N 7.53 4.74 0.00 2.69 2.78 0.00 0.00 6.32 7.00 0.00 0.00 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 G 7.28 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 0.00 0.00 0.00 114 K 8.48 5.17 0.00 1.74 1.73 0.00 1.71 0.00 0.00 1.67 0.00 0.00 2.85 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.49 7.81 115 D 8.56 4.70 0.00 2.60 2.69 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 G 8.70 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 V 8.45 3.98 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 0.97 0.00 0.00 0.98 0.00 0.00 118 L 9.32 4.01 0.00 1.87 1.90 1.02 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 119 W 8.14 5.71 0.00 3.54 3.28 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 0.00 120 S 9.42 5.33 0.00 3.91 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 0.00 121 F 7.98 5.17 0.00 2.91 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 0.00 122 V 8.36 4.75 2.20 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 1.04 0.00 0.00 0.89 0.00 0.00 123 L 8.67 5.04 0.00 1.48 1.30 0.92 -0.27 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 0.00 124 Q 9.01 4.96 0.00 2.01 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 7.01 0.00 0.00 0.00 0.00 0.00 2.21 2.52 0.00 125 V 8.59 3.88 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.84 0.00 0.00 126 P 0.00 4.51 0.00 2.42 2.14 0.00 3.14 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.95 0.00 127 A 8.73 4.07 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 0.00 128 D 7.97 4.71 0.00 2.83 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 0.00 129 A 7.52 4.43 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 0.00 0.00 0.00 0.00 0.00 0.00 130 Q 9.47 4.74 0.00 2.11 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.99 6.83 0.00 0.00 0.00 0.00 0.00 2.50 2.44 0.00 131 P 0.00 4.49 0.00 2.03 2.13 0.00 3.74 0.00 0.00 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.08 0.00 132 G 8.79 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 0.00 0.00 0.00 133 D 8.07 4.37 0.00 2.64 2.12 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 0.00 134 K 7.92 4.74 0.00 1.47 1.41 0.00 1.32 0.00 0.00 1.48 0.00 0.00 2.81 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.15 1.07 7.81 135 Y 9.18 4.93 0.00 2.97 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 0.00 136 D 8.88 5.08 0.00 2.72 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 0.00 137 V 9.02 5.11 2.25 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 1.41 0.00 0.00 1.19 0.00 0.00 138 Q 9.48 5.10 0.00 2.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.79 0.00 0.00 0.00 0.00 0.00 2.34 2.38 0.00 139 V 8.96 4.42 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.97 0.00 0.00 140 A 8.77 5.32 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 0.00 141 Y 9.08 4.84 0.00 2.88 2.90 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 0.00 142 Q 8.15 4.42 0.00 1.94 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.60 0.00 0.00 0.00 0.00 0.00 1.90 2.04 0.00 143 S 8.18 4.02 0.00 3.78 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 0.00 144 R 7.98 4.63 0.00 1.62 1.73 0.00 3.09 0.00 0.00 3.11 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.52 0.00 145 T 8.33 4.32 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 0.00 146 T 7.17 4.59 4.18 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 1.17 0.00 0.00 147 N 8.71 3.94 0.00 2.28 1.42 0.00 0.00 6.97 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 0.00 148 E 7.82 4.01 0.00 2.11 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 2.56 2.33 0.00 149 D 8.41 5.42 0.00 2.34 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 0.00 150 L 9.55 5.33 0.00 1.84 1.70 1.05 1.22 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 0.00 151 F 10.04 4.77 0.00 2.96 2.69 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 0.00 152 T 8.64 4.66 4.58 0.00 0.00 0.00 0.00 0.00 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 0.00 153 N 8.47 5.20 0.00 2.92 3.06 0.00 0.00 5.97 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 0.00 154 V 8.87 3.77 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 0.76 0.00 0.00 0.92 0.00 0.00 155 K 8.07 4.10 0.00 1.76 1.88 0.00 1.90 0.00 0.00 1.72 0.00 0.00 2.97 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.44 1.46 7.81 156 K 7.79 3.90 0.00 1.94 1.90 0.00 1.77 0.00 0.00 1.81 0.00 0.00 3.12 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.45 1.40 7.81 157 D 7.63 4.78 0.00 2.97 2.86 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 0.00 158 E 8.70 3.94 0.00 2.08 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 2.41 2.41 0.00 159 E 8.28 4.07 0.00 2.02 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.40 0.00 160 G 8.24 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 0.00 161 L 8.39 4.36 0.00 1.89 1.84 0.99 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 0.00 162 L 8.02 4.39 0.00 1.95 1.74 0.95 0.73 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 *164 Q 8.30 4.36 0.00 2.49 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.90 0.00 0.00 0.00 0.00 0.00 2.61 2.71 0.00 165 A 8.17 3.30 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 0.00 166 W 8.49 3.85 0.00 3.47 3.06 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 0.00 167 T 7.69 3.55 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 0.17 0.00 0.00 168 F 7.54 4.40 0.00 2.27 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 0.00 169 T 7.22 4.11 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 1.19 0.00 0.00 170 Q 7.60 4.05 0.00 0.93 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.38 0.00 0.00 0.00 0.00 0.00 1.60 1.49 0.00 171 G 7.31 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 0.00 0.00 0.00 0.00 172 I 7.62 4.78 1.98 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.01 0.93 0.00 0.00 173 E 9.19 4.48 0.00 1.96 1.81 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 2.20 2.26 0.00 174 Q 8.74 4.46 0.00 2.05 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.48 0.00 0.00 0.00 0.00 0.00 2.39 2.36 0.00 175 G 8.33 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176 Y 7.44 5.32 0.00 3.13 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 0.00 177 I 8.83 5.28 2.09 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 1.33 0.71 1.03 0.00 0.00 178 Q 9.63 5.07 0.00 2.03 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.81 0.00 0.00 0.00 0.00 0.00 2.56 2.31 0.00 179 V 8.65 4.64 2.25 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 0.94 0.00 0.00 1.09 0.00 0.00 180 E 9.57 4.23 0.00 2.22 1.86 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 2.33 2.38 0.00 181 S 8.67 4.39 0.00 3.78 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 0.00 182 T 8.51 3.88 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 0.00 183 T 8.34 4.22 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 0.00 184 S 8.27 4.21 0.00 3.93 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 * Residues marked with a * may have inaccurate shift predictions.