NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 V 4.1977 8.0544 113.9980 60.5809 33.5896 174.6129 2 L 3.7092 8.3882 125.2917 55.4778 42.5829 174.5112 3 L 5.2602 8.7976 126.6791 52.8447 45.4086 175.7308 4 D 4.6662 8.9741 122.1609 51.8983 40.9001 177.5349 5 G 3.7412 8.6582 108.5422 48.8781 0.0000 174.2590 6 N 4.5647 8.3566 114.3082 53.0494 38.6623 175.7924 7 G 3.5739 8.2355 106.6284 45.5777 0.0000 173.6535 8 E 4.5122 8.2360 119.3694 54.6568 31.6631 175.9561 9 V 4.0897 8.1841 121.8377 63.0795 32.3520 175.6572 10 V 3.7109 8.6216 128.7832 62.4950 32.2547 175.1850 11 Q 4.3537 9.3015 130.3791 55.4410 30.2845 174.7265 12 N 4.4683 8.9377 126.4932 55.1417 39.2353 175.6622 13 G 4.0683 9.2028 115.2774 45.1170 0.0000 173.5839 14 G 4.0376 8.3196 107.9555 46.4296 0.0000 172.5877 15 T 5.1538 8.0505 110.5324 60.3439 71.0556 173.3243 16 Y 4.8016 8.7742 121.6812 56.4517 43.2046 173.3016 17 Y 5.0273 9.3337 118.4835 56.4745 40.4375 175.5185 18 L 4.7806 8.8408 125.9484 54.2485 42.7655 174.8314 19 L 5.0438 8.8030 126.7548 51.8897 44.7505 174.7370 20 P 4.8408 0.0000 0.0000 62.9519 31.6930 176.3539 21 Q 4.0174 8.9540 123.0346 58.5890 29.3194 176.4879 22 V 4.0952 7.6855 118.6735 61.1233 32.1307 175.6017 23 W 4.5009 9.2865 135.0000 60.7130 30.5860 177.6766 24 A 3.8346 8.2026 118.9360 55.1424 17.7977 178.6439 25 Q 4.0739 8.0157 114.2421 56.7780 28.6101 176.6781 26 G 3.9833 6.9361 105.1355 45.6166 0.0000 169.7396 27 G 4.7090 8.1045 107.8027 44.9670 0.0000 172.8463 28 G 4.6355 8.1754 107.6920 44.2390 0.0000 173.6854 29 V 4.9503 8.4826 112.4102 61.1876 34.0942 175.8183 30 Q 4.2657 9.0583 119.0229 56.0561 31.8490 172.6497 31 L 5.2668 8.1595 117.5460 53.6540 45.0546 175.5202 32 A 4.4799 8.3881 120.7528 50.8792 23.2579 175.1413 33 K 4.8587 8.3165 118.8844 55.0995 33.5819 176.5774 34 T 4.4257 8.7817 116.0235 60.5297 71.4578 174.7226 35 G 3.8355 8.5405 120.1597 46.7449 0.0000 177.3626 36 E 4.0596 9.2151 122.5176 57.7067 29.5042 177.1921 37 E 4.1051 7.9392 119.4307 58.2103 29.8300 177.6535 38 T 4.2972 8.4724 115.2525 61.3447 69.7066 172.4741 39 C 4.9987 7.7007 118.6591 53.9736 45.9027 172.2357 40 P 4.5112 0.0000 0.0000 63.1277 29.0327 175.6815 41 L 4.7365 8.1580 120.2811 54.2120 44.6181 175.8243 42 T 4.3761 7.8945 117.5840 62.6221 70.2240 174.0105 43 V 4.3967 8.0965 126.6128 62.1903 32.7088 175.2453 44 V 4.8789 8.6906 120.7674 59.5312 35.9671 174.1547 45 Q 4.9004 8.5197 123.7861 54.7588 30.2088 175.3689 46 S 4.4807 9.1066 122.3353 57.7766 63.0999 173.2518 47 P 4.1935 0.0000 0.0000 64.8002 31.8618 175.7946 48 N 4.4395 7.9022 118.1545 52.9533 37.5264 174.9645 49 E 4.3071 8.4716 123.6378 57.6839 29.6153 177.9791 50 L 4.4830 8.1221 118.4687 55.3154 42.4498 176.3000 51 S 4.6666 8.3163 115.4733 56.8952 63.7052 174.3573 52 D 4.2818 8.4439 126.2806 54.8881 41.4449 176.9480 53 G 4.1135 8.0297 104.6981 44.0020 0.0000 172.1893 54 K 4.7383 8.4198 119.0658 54.6052 33.4998 175.6190 55 P 4.6519 0.0000 0.0000 63.0683 32.5257 175.0934 56 I 4.8688 8.6829 115.4200 59.2743 41.1935 174.2475 57 R 5.6762 8.2660 121.7497 53.9192 33.0336 175.0260 58 I 5.0319 8.3528 122.9168 59.6271 40.2556 174.3024 59 E 5.8596 9.3752 125.6951 53.5648 33.2346 176.2339 60 S 4.8746 8.9392 118.9027 56.8280 64.8284 174.1916 61 R 3.2746 8.0237 120.2333 57.9769 29.8800 176.2359 62 L 4.7375 7.2096 115.7305 52.2064 44.3215 176.2336 63 R 3.9895 8.3037 120.6497 56.5467 30.6111 176.2466 64 S 4.2286 7.7794 113.3897 57.4385 65.3011 175.4180 65 A 3.9358 7.6573 129.0292 54.5425 18.4543 177.5898 66 F 5.3524 5.9506 108.2675 55.3829 40.9339 174.9236 67 I 4.6237 8.1032 120.0072 59.1129 39.3449 173.8414 68 P 4.8994 0.0000 0.0000 62.0369 33.0847 175.4757 69 D 4.5476 8.6759 120.8048 56.2605 41.1871 176.1913 70 D 4.4938 8.8873 120.6368 55.2148 38.5308 173.5819 71 D 4.5479 7.7998 117.9523 53.8937 41.8064 175.6549 72 K 4.5958 8.3987 123.5758 56.1163 32.9567 176.6914 73 V 5.0580 9.1778 118.2177 59.5008 36.1589 174.4980 74 R 5.0751 9.0549 118.6252 54.5980 32.0337 174.9454 75 I 5.0068 8.4558 121.5962 59.7432 40.9455 174.5708 76 G 3.9063 8.0688 110.9982 44.8342 0.0000 171.7579 77 F 4.9509 8.4563 119.0325 56.5636 39.4620 176.5773 78 A 3.8447 9.4024 128.8822 55.5278 18.2844 178.4138 *79 Y 4.3808 7.6809 115.8532 54.8319 38.4314 176.9317 80 A 4.4635 8.2187 128.7995 49.2175 20.1120 175.2016 81 P 4.3207 0.0000 0.0000 63.3521 31.7433 178.5193 82 K 3.9871 8.5628 121.7833 57.7418 31.8121 177.8352 83 C 4.4091 8.0872 111.8087 57.3663 41.9487 173.5043 84 A 4.3340 7.8903 125.2486 50.7364 18.3892 175.7067 85 P 4.4133 0.0000 0.0000 65.0736 31.7680 176.8760 86 S 4.6983 7.6707 111.5515 55.5351 65.3966 171.7750 87 P 4.4076 0.0000 0.0000 63.9920 31.9967 175.6328 88 W 5.0909 7.5169 119.7627 55.8929 30.3921 175.9407 89 W 5.0233 9.2027 124.8888 57.1870 29.6042 175.2899 90 T 4.9067 9.6490 117.4624 60.5771 71.4877 172.0932 91 V 4.7033 8.3086 121.9165 61.1315 33.5933 174.9087 92 V 4.6026 8.5841 123.1603 59.8926 35.3376 175.8583 93 E 4.8882 8.0823 118.2495 55.1480 30.5923 178.6292 *98 G 3.7102 8.2336 110.5855 44.9083 0.0000 169.6049 99 L 4.8635 7.7157 121.7052 53.9381 43.5756 175.5774 100 S 5.0762 8.7118 120.5280 56.5725 66.4863 173.6749 101 V 4.5307 8.0932 122.8064 62.0818 32.5207 175.1423 102 K 4.9763 8.9492 126.4607 54.1827 36.9470 175.4096 103 L 4.5312 8.7257 127.2899 55.6273 42.7251 177.6656 104 S 4.3786 8.7177 125.0282 58.7892 62.8922 173.3734 105 E 4.3463 8.8663 123.0168 57.3649 30.3446 175.2139 106 D 4.8003 7.9316 117.9739 53.2054 40.8050 180.7807 107 E 4.2481 8.7511 119.1238 58.7994 30.4790 179.7282 108 S 4.4125 8.2229 116.0737 62.6200 62.6202 181.9733 109 T 4.1852 7.8772 109.2857 61.9403 68.0590 178.5504 110 Q 3.8661 7.6960 123.4230 59.1440 29.1124 176.2243 111 F 4.7587 7.6421 115.2313 57.4213 39.5417 174.8387 112 D 4.9732 7.0566 118.5737 52.9963 42.4602 176.7449 113 Y 4.2905 8.2092 120.4994 55.5318 38.1499 173.2713 114 P 4.3924 0.0000 0.0000 63.0965 33.5271 175.7954 115 F 5.7797 7.8439 119.4516 55.5081 42.2999 174.2524 116 K 4.6950 8.1567 117.3366 55.9032 35.2167 173.5402 117 F 5.1216 8.9910 125.0312 55.9054 41.0951 174.5802 118 E 4.8069 9.2343 124.3140 54.2494 31.9487 174.6398 119 Q 4.2558 9.0642 128.9763 56.6450 29.3269 174.9318 120 V 4.1348 8.7718 127.2371 64.3786 32.6488 175.7612 121 S 4.6964 7.5069 113.4774 56.4856 65.4241 174.1411 122 D 4.4014 8.9020 128.0848 56.2210 40.1254 179.3177 123 Q 3.9488 8.0014 117.8405 57.4732 28.2777 181.4328 124 L 4.2195 7.6686 116.6738 54.6374 42.5301 176.1505 125 H 3.8936 6.9727 114.2699 56.8054 26.6376 174.3918 126 S 5.0870 7.7461 113.2055 57.2702 66.0240 173.6609 127 Y 5.3339 8.7599 117.6195 56.8021 42.8832 174.1284 128 K 5.0883 9.4407 120.3978 54.3670 34.8508 175.4174 129 L 4.5823 8.4193 125.5329 53.8827 43.7659 175.0484 130 L 5.3552 9.0111 126.2401 53.1249 45.4325 174.5505 131 Y 5.2278 9.1477 123.5726 56.0964 41.2912 173.5420 132 C 4.9797 8.3998 124.2632 55.4641 42.1293 173.7543 133 E 3.6238 8.9501 125.2482 58.0946 29.7092 177.7642 134 G 3.9921 7.4670 108.2017 43.8467 0.0000 174.8170 135 K 3.9676 8.6258 122.3991 58.3772 31.5242 176.1297 *136 H 4.2278 8.1459 114.4532 56.2721 27.7570 179.5592 137 E 3.8015 7.7954 114.4393 58.6281 27.8990 181.5750 138 K 4.4678 7.7552 122.3475 55.1456 29.9887 179.2062 139 C 5.3042 7.8161 119.4490 55.3700 41.3111 174.9552 140 A 5.0662 9.1630 125.2635 49.9764 22.3415 175.6594 141 S 4.9632 8.7165 115.0253 58.2355 65.4882 172.6822 142 I 4.6629 8.6591 121.7605 59.9163 39.4787 175.3940 143 G 4.9282 8.9110 113.4056 43.7056 0.0000 170.5576 144 I 5.0663 8.3311 119.6607 59.6700 39.2799 175.2559 145 N 4.8935 9.0909 124.8111 51.7580 41.8523 172.9229 146 R 5.0103 8.6788 127.6268 55.1767 30.9763 175.8249 147 D 4.7084 9.0318 127.0281 52.6632 40.3920 177.2368 148 Q 3.8797 8.7361 120.2118 59.1401 28.6159 178.5523 149 K 4.2054 8.0956 116.8216 54.1818 31.9522 181.5458 150 G 3.9513 8.2583 107.3029 45.8830 0.0000 173.8246 151 Y 4.3502 8.1466 119.1561 58.2917 39.1959 175.8381 152 R 4.6375 8.7367 123.7718 54.9558 29.8723 174.8143 153 R 4.3363 8.8740 122.6273 55.7532 31.9192 175.5441 154 L 4.6797 8.4682 124.0985 54.6095 42.6695 176.5311 155 V 4.8256 8.9036 116.9725 59.2193 36.5643 174.9505 156 V 4.2425 8.4910 123.5854 63.2391 31.9748 175.5997 157 T 4.3694 8.7046 122.4413 62.3540 70.3571 173.7432 158 E 4.4076 9.2649 126.3798 57.2482 30.0150 174.6596 159 D 4.4719 7.5517 118.8469 56.7480 40.9530 182.8291 *160 Y 4.7439 7.2920 119.2165 55.4587 35.9223 174.9807 161 P 4.8156 0.0000 0.0000 62.3957 33.3257 176.9888 162 L 4.5800 8.7141 124.4520 54.4233 44.1847 175.4405 163 T 4.7706 8.5386 121.4508 62.1656 71.2756 173.6029 164 V 5.0642 8.9935 120.0586 59.8208 35.1735 175.2966 165 V 4.9962 8.9141 114.8180 59.7628 35.9673 174.5870 166 L 5.2227 8.4727 121.6810 53.0797 44.2962 175.3218 167 K 4.8873 9.0987 124.5798 54.0174 35.0425 175.0604 168 K 3.5860 8.9949 129.0088 56.8138 32.6868 175.3097 169 D 4.3935 7.9247 130.2274 54.3499 41.7652 176.6406 170 E 4.2028 8.7250 120.9592 56.0339 29.9698 172.3434 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 V 8.05 4.20 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.00 0.84 0.00 0.00 2 L 8.39 3.71 0.00 1.59 1.36 -0.08 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 3 L 8.80 5.26 0.00 1.55 1.54 0.92 0.99 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 4 D 8.97 4.67 0.00 3.08 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 5 G 8.66 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 6 N 8.36 4.56 0.00 2.88 2.86 0.00 0.00 6.95 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 G 8.24 3.57 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 0.00 0.00 0.00 8 E 8.24 4.51 0.00 2.27 1.89 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 2.29 2.40 0.00 9 V 8.18 4.09 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 0.83 0.00 0.00 0.95 0.00 0.00 10 V 8.62 3.71 1.88 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 0.18 0.00 0.00 0.44 0.00 0.00 11 Q 9.30 4.35 0.00 2.26 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.76 0.00 0.00 0.00 0.00 0.00 2.38 2.49 0.00 12 N 8.94 4.47 0.00 2.70 2.77 0.00 0.00 6.83 7.43 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 13 G 9.20 4.07 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 0.00 0.00 0.00 14 G 8.32 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 T 8.05 5.15 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 1.12 0.00 0.00 16 Y 8.77 4.80 0.00 2.91 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 17 Y 9.33 5.03 0.00 2.96 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 18 L 8.84 4.78 0.00 1.92 1.79 1.12 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 19 L 8.80 5.04 0.00 1.72 1.63 0.95 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 4.84 0.00 2.30 2.14 0.00 3.89 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 2.14 2.12 0.00 21 Q 8.95 4.02 0.00 2.09 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.85 0.00 0.00 0.00 0.00 0.00 2.40 2.46 0.00 22 V 7.69 4.10 2.30 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 0.98 0.00 0.00 0.98 0.00 0.00 23 W 9.29 4.50 0.00 3.28 3.24 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 24 A 8.20 3.83 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 25 Q 8.02 4.07 0.00 2.27 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.01 0.00 0.00 0.00 0.00 0.00 2.42 2.45 0.00 26 G 6.94 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.10 4.71 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 0.00 0.00 0.00 28 G 8.18 4.64 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 29 V 8.48 4.95 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 0.94 0.00 0.00 1.38 0.00 0.00 30 Q 9.06 4.27 0.00 1.92 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.66 0.00 0.00 0.00 0.00 0.00 2.26 2.30 0.00 31 L 8.16 5.27 0.00 1.28 1.43 0.57 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 32 A 8.39 4.48 0.58 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 0.00 0.00 33 K 8.32 4.86 0.00 1.60 1.83 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.74 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.31 1.37 7.81 34 T 8.78 4.43 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 1.03 0.00 0.00 35 G 8.54 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 36 E 9.22 4.06 0.00 2.00 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 2.24 1.92 0.00 37 E 7.94 4.11 0.00 2.03 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 2.32 2.23 0.00 38 T 8.47 4.30 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 39 C 7.70 5.00 0.00 2.87 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 40 P 0.00 4.51 0.00 1.99 1.92 0.00 3.62 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 1.96 2.05 0.00 41 L 8.16 4.74 0.00 1.51 1.61 0.91 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 42 T 7.89 4.38 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 1.07 0.00 0.00 43 V 8.10 4.40 1.66 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 0.30 0.00 0.00 0.41 0.00 0.00 44 V 8.69 4.88 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 0.44 0.00 0.00 0.90 0.00 0.00 45 Q 8.52 4.90 0.00 2.11 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.73 6.85 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 46 S 9.11 4.48 0.00 3.96 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 47 P 0.00 4.19 0.00 2.21 2.16 0.00 3.85 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 48 N 7.90 4.44 0.00 2.70 2.80 0.00 0.00 6.76 8.48 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 49 E 8.47 4.31 0.00 2.07 1.93 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 1.82 1.47 0.00 50 L 8.12 4.48 0.00 1.84 1.82 0.93 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 51 S 8.32 4.67 0.00 3.83 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 52 D 8.44 4.28 0.00 2.09 1.54 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 0.00 0.00 0.00 0.00 53 G 8.03 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 54 K 8.42 4.74 0.00 1.68 1.84 0.00 1.42 0.00 0.00 1.14 0.00 0.00 2.13 0.00 0.00 2.36 0.00 0.00 0.00 0.00 1.37 1.31 7.81 55 P 0.00 4.65 0.00 1.96 1.87 0.00 3.79 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 1.97 0.00 56 I 8.68 4.87 1.57 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.67 0.68 0.00 0.00 57 R 8.27 5.68 0.00 1.93 2.07 0.00 3.02 0.00 0.00 3.37 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.17 0.00 58 I 8.35 5.03 1.81 0.00 0.00 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 1.35 0.81 1.00 0.00 0.00 59 E 9.38 5.86 0.00 1.89 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 2.41 2.20 0.00 60 S 8.94 4.87 0.00 4.16 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 61 R 8.02 3.27 0.00 0.81 1.59 0.00 2.87 0.00 0.00 2.96 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.14 0.00 62 L 7.21 4.74 0.00 1.56 1.46 0.86 0.81 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 63 R 8.30 3.99 0.00 1.74 1.81 0.00 3.22 0.00 0.00 3.13 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.58 0.00 64 S 7.78 4.23 0.00 3.58 3.54 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 0.00 0.00 0.00 0.00 65 A 7.66 3.94 1.16 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 0.00 0.00 66 F 5.95 5.35 0.00 3.02 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 67 I 8.10 4.62 1.83 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.85 0.93 0.00 0.00 68 P 0.00 4.90 0.00 2.16 2.28 0.00 3.77 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 2.08 0.00 69 D 8.68 4.55 0.00 2.71 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 70 D 8.89 4.49 0.00 2.85 2.78 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 71 D 7.80 4.55 0.00 2.91 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 K 8.40 4.60 0.00 1.69 1.96 0.00 1.72 0.00 0.00 1.81 0.00 0.00 2.85 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.43 1.47 7.81 73 V 9.18 5.06 2.30 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 0.88 0.00 0.00 1.20 0.00 0.00 74 R 9.05 5.08 0.00 1.44 1.43 0.00 2.21 0.00 0.00 2.25 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.85 0.00 75 I 8.46 5.01 0.91 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.64 -0.79 0.00 0.00 76 G 8.07 3.91 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 0.00 0.00 0.00 77 F 8.46 4.95 0.00 2.96 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 78 A 9.40 3.84 1.23 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 0.00 0.00 *79 Y 7.68 4.38 0.00 2.30 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 0.00 0.00 0.00 80 A 8.22 4.46 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 81 P 0.00 4.32 0.00 2.18 2.13 0.00 3.63 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.03 0.00 82 K 8.56 3.99 0.00 1.80 1.77 0.00 1.81 0.00 0.00 1.76 0.00 0.00 2.97 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.36 1.00 7.81 83 C 8.09 4.41 0.00 3.06 3.24 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 84 A 7.89 4.33 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 85 P 0.00 4.41 0.00 2.21 2.21 0.00 3.73 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.06 0.00 86 S 7.67 4.70 0.00 3.86 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 87 P 0.00 4.41 0.00 1.91 2.05 0.00 3.64 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 1.54 0.00 88 W 7.52 5.09 0.00 3.36 3.11 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 89 W 9.20 5.02 0.00 3.31 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 90 T 9.65 4.91 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 1.33 0.00 0.00 91 V 8.31 4.70 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 0.35 0.00 0.00 0.47 0.00 0.00 92 V 8.58 4.60 2.07 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 0.00 105 E 8.87 4.35 0.00 1.98 1.88 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 2.19 1.86 0.00 106 D 7.93 4.80 0.00 2.69 2.47 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 0.00 107 E 8.75 4.25 0.00 1.98 1.89 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 2.23 1.87 0.00 108 S 8.22 4.41 0.00 3.65 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 0.00 109 T 7.88 4.19 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 0.00 110 Q 7.70 3.87 0.00 1.84 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.75 7.44 0.00 0.00 0.00 0.00 0.00 1.35 1.83 0.00 111 F 7.64 4.76 0.00 3.06 2.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 D 7.06 4.97 0.00 2.71 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 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 D 8.90 4.40 0.00 2.90 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 0.00 123 Q 8.00 3.95 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 7.01 0.00 0.00 0.00 0.00 0.00 2.28 1.95 0.00 124 L 7.67 4.22 0.00 1.57 1.71 0.93 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 125 H 6.97 3.89 0.00 3.42 3.41 0.00 5.63 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 0.00 126 S 7.75 5.09 0.00 3.87 3.95 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 0.00 127 Y 8.76 5.33 0.00 3.25 3.18 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 0.00 128 K 9.44 5.09 0.00 1.76 1.78 0.00 1.87 0.00 0.00 1.73 0.00 0.00 2.84 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.28 7.81 129 L 8.42 4.58 0.00 1.67 1.52 0.28 0.47 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 0.00 130 L 9.01 5.36 0.00 1.84 1.56 0.98 0.47 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 0.00 131 Y 9.15 5.23 0.00 3.16 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 0.00 132 C 8.40 4.98 0.00 2.62 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 0.00 133 E 8.95 3.62 0.00 1.80 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 2.32 2.04 0.00 134 G 7.47 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 0.00 0.00 0.00 135 K 8.63 3.97 0.00 1.79 1.76 0.00 1.82 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.02 7.81 *136 H 8.15 4.23 0.00 2.92 3.00 0.00 7.25 0.00 0.00 0.00 0.00 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 137 E 7.80 3.80 0.00 2.21 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 2.14 2.11 0.00 138 K 7.76 4.47 0.00 1.44 1.75 0.00 1.73 0.00 0.00 1.82 0.00 0.00 2.80 0.00 0.00 2.65 0.00 0.00 0.00 0.00 1.41 1.04 7.81 139 C 7.82 5.30 0.00 2.83 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 0.00 140 A 9.16 5.07 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 0.00 141 S 8.72 4.96 0.00 3.97 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 0.00 142 I 8.66 4.66 2.09 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.88 0.95 0.00 0.00 143 G 8.91 4.93 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 0.00 144 I 8.33 5.07 1.89 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 1.26 0.96 0.93 0.00 0.00 145 N 9.09 4.89 0.00 2.71 2.63 0.00 0.00 6.59 8.27 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 0.00 146 R 8.68 5.01 0.00 1.87 1.83 0.00 3.26 0.00 0.00 3.26 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.80 0.00 147 D 9.03 4.71 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 0.00 148 Q 8.74 3.88 0.00 2.07 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.76 7.08 0.00 0.00 0.00 0.00 0.00 2.36 2.37 0.00 149 K 8.10 4.21 0.00 1.77 1.68 0.00 1.77 0.00 0.00 1.71 0.00 0.00 2.92 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.30 0.99 7.81 150 G 8.26 3.95 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 0.00 0.00 0.00 151 Y 8.15 4.35 0.00 3.38 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 0.00 152 R 8.74 4.64 0.00 2.00 1.91 0.00 3.32 0.00 0.00 3.55 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.68 0.00 153 R 8.87 4.34 0.00 1.97 1.82 0.00 3.10 0.00 0.00 3.12 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00 154 L 8.47 4.68 0.00 1.66 1.45 0.87 0.65 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 0.00 155 V 8.90 4.83 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 0.70 0.00 0.00 0.98 0.00 0.00 156 V 8.49 4.24 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 0.84 0.00 0.00 0.85 0.00 0.00 157 T 8.70 4.37 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 1.31 0.00 0.00 158 E 9.26 4.41 0.00 2.03 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 2.22 1.83 0.00 159 D 7.55 4.47 0.00 2.70 2.54 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 0.00 0.00 0.00 0.00 *160 Y 7.29 4.74 0.00 1.97 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 0.00 0.00 0.00 0.00 161 P 0.00 4.82 0.00 1.98 2.05 0.00 3.66 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.23 0.00 162 L 8.71 4.58 0.00 1.83 1.72 0.99 0.77 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 0.00 163 T 8.54 4.77 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 1.25 0.00 0.00 164 V 8.99 5.06 2.32 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 0.94 0.00 0.00 1.27 0.00 0.00 165 V 8.91 5.00 2.17 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 0.81 0.00 0.00 1.00 0.00 0.00 166 L 8.47 5.22 0.00 1.47 1.49 0.30 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 167 K 9.10 4.89 0.00 1.91 1.87 0.00 1.68 0.00 0.00 1.72 0.00 0.00 2.78 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.46 1.42 7.81 168 K 8.99 3.59 0.00 1.84 1.72 0.00 1.39 0.00 0.00 1.49 0.00 0.00 2.60 0.00 0.00 2.18 0.00 0.00 0.00 0.00 1.37 1.36 7.81 169 D 7.92 4.39 0.00 1.84 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 170 E 8.73 4.20 0.00 2.02 1.69 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 2.17 1.86 0.00 * Residues marked with a * may have inaccurate shift predictions.