NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 K 4.3989 8.3149 122.1425 54.4055 33.5103 174.5602 6 E 4.6715 8.3460 115.8248 55.6554 32.7642 174.7080 7 R 4.7439 9.2199 123.3757 56.6777 31.8069 177.0238 8 R 4.4144 7.8603 118.8117 55.1325 30.6224 176.1459 9 I 3.0917 8.3439 125.2553 63.6696 37.9994 177.8037 10 G 3.4598 7.8659 105.9434 47.7344 0.0000 175.2000 11 R 3.8711 7.9229 121.4691 59.0151 29.9545 178.0974 12 L 3.8078 7.8161 118.4893 57.9127 41.6118 179.2432 13 S 3.9703 8.2025 113.2005 61.6027 62.1095 176.6247 14 V 3.6163 7.9428 120.5642 66.0133 31.1293 177.8479 15 L 3.8650 7.7743 117.5356 57.7385 41.5769 178.9591 16 L 4.0489 8.1730 120.4840 57.9935 41.7935 178.7751 17 L 4.0740 7.5513 118.9131 58.1790 42.2044 178.2911 18 L 4.4347 8.3803 115.6402 54.1517 41.6903 176.4814 19 N 4.8140 7.6394 116.6272 51.7044 39.6776 173.9998 20 E 4.3931 8.7673 122.2251 56.1007 29.4674 176.5406 21 A 4.4586 7.4994 122.8380 51.0256 20.5965 177.3532 22 E 3.8031 8.7438 123.4388 57.9798 26.8505 176.0088 23 E 4.0628 7.7050 117.8774 58.7287 30.3735 178.9210 24 S 4.0955 8.1224 114.6579 61.9153 62.3798 176.1098 25 T 4.0473 7.7995 111.5411 64.5416 68.4741 176.3770 26 Q 3.9987 8.1250 122.3850 58.5953 28.9022 178.4154 27 V 3.4856 8.4088 119.9946 66.0084 31.5995 177.8154 28 E 3.9929 8.0287 117.8220 59.6204 29.4013 179.3117 29 E 4.0241 8.2956 118.5640 59.1274 29.4429 179.4608 30 L 4.3586 7.5026 118.9515 57.9301 41.3083 179.2390 31 E 4.9868 8.5598 120.2181 59.0305 29.1743 179.3323 32 R 4.0926 8.3779 117.9719 58.1289 30.1458 176.7400 33 D 4.9143 7.5722 116.2303 54.0150 42.5209 177.0965 34 G 3.8268 7.7856 105.2353 44.4902 0.0000 174.4307 35 W 5.0004 7.9506 120.1364 55.9955 31.1972 175.3390 36 K 4.9048 9.3974 123.1493 55.0151 33.7853 176.0827 37 V 4.8019 7.8776 124.3938 60.2530 34.8401 173.9302 38 C 5.3569 7.5819 122.9314 59.3109 34.4150 172.5104 39 L 5.1415 8.8957 125.1915 52.6811 45.6866 175.4804 40 G 3.4186 6.6154 103.6062 46.6155 0.0000 171.7665 41 K 4.9285 8.0141 117.2891 55.6363 36.2791 175.4223 42 V 4.4546 9.0481 120.1022 62.0751 34.6151 174.8874 43 G 4.6987 8.7340 114.7159 45.6626 0.0000 172.9606 44 S 4.7223 7.7615 113.1110 56.4677 65.0062 173.3215 45 M 4.3795 8.3952 123.9378 55.3276 33.2061 176.0351 46 D 4.3642 7.9276 118.4000 54.8329 42.3463 175.5971 47 A 3.9434 8.8026 129.3452 55.9088 18.4482 178.5485 48 H 4.1084 8.4918 117.9198 60.3072 29.8439 177.8035 49 K 3.9324 8.1100 124.6047 59.8501 31.4862 181.1662 50 V 3.7924 8.2398 120.1212 65.7268 31.5644 178.1848 51 I 3.7997 8.2169 112.5069 63.0825 37.4351 178.1253 52 A 3.8480 7.8010 122.6685 55.0239 18.3516 179.0316 53 A 3.9728 7.8053 119.1568 55.5619 18.4486 180.0019 54 I 3.2187 7.6625 117.8577 64.3954 37.2528 178.0338 55 E 3.8996 8.0024 120.1324 60.2457 29.4473 178.6547 56 T 3.8653 8.1389 115.3972 66.3173 68.1661 176.2509 57 A 4.1198 8.6294 123.1572 55.4904 18.4886 179.8078 58 S 4.0850 8.1734 113.6004 61.3125 63.0880 176.9156 59 K 4.4012 8.2910 122.7613 58.7457 31.6093 179.5926 60 K 4.0408 7.8512 117.2090 59.6182 32.5763 178.0155 61 S 4.3237 7.6067 113.5095 58.9040 63.1419 175.1004 62 G 3.9884 7.8476 108.3852 45.1255 0.0000 174.7884 63 V 3.8146 7.5414 120.3906 65.2066 31.8580 176.4260 64 I 4.6067 7.3049 112.0437 59.0871 40.0588 173.6364 65 Q 4.2149 9.2432 122.9507 55.9380 29.3616 176.6031 66 S 4.5673 8.6317 115.0567 58.5561 63.4629 175.3385 67 E 4.0307 7.5520 121.2242 59.9168 30.3603 177.3704 68 G 3.9641 7.3111 111.3529 46.0264 0.0000 174.2061 *69 Y 4.2944 8.5814 120.4978 57.3485 39.7119 176.2108 70 R 3.9692 8.1331 119.4490 60.1928 29.5723 178.2792 71 E 4.0439 8.0838 117.2597 59.3501 29.6130 179.4863 72 S 4.1675 7.9282 115.0148 61.6923 62.8663 176.1503 73 H 4.2918 8.7458 119.2096 58.7172 28.2454 177.7210 74 A 4.0717 8.1608 122.8017 54.9083 18.1241 179.4882 75 L 3.9230 7.7317 118.7508 58.1817 42.0631 178.4760 76 Y 4.0772 7.9539 119.3511 61.2016 38.7926 177.8633 77 H 3.9954 7.9522 116.9210 58.7439 28.6780 177.7232 78 A 3.9917 7.7637 122.5776 55.5135 18.1533 179.8956 79 T 3.7339 8.0134 114.3607 66.8115 67.9078 177.0465 80 M 3.8729 8.0619 121.0629 58.1689 31.7497 178.3276 81 E 4.0865 8.1034 119.2395 59.3757 29.7620 178.8064 82 A 3.9510 7.8528 120.2159 54.8675 18.4229 179.1817 83 L 3.8743 8.1288 119.3660 58.4165 42.0378 178.6440 84 H 4.3367 9.3337 115.7372 58.2515 28.5958 177.1817 85 G 3.8310 7.3762 106.5164 46.7339 0.0000 175.7907 86 V 3.8055 7.6024 119.4733 65.4123 32.9895 176.9859 87 T 4.2703 7.9143 109.5481 59.5014 67.6559 173.6985 88 R 3.6277 7.6764 120.2615 60.3123 30.6556 175.9534 89 G 4.3478 8.4734 102.6078 47.1191 0.0000 174.5564 90 E 4.1194 8.2567 119.6961 57.4623 29.7246 177.0567 91 M 4.6302 7.9399 116.1941 55.8831 32.2216 176.2628 92 L 4.5506 8.2030 120.2280 54.9091 43.5555 177.4483 93 L 4.1825 7.9579 119.3555 56.7094 42.5790 176.6807 94 G 3.8868 7.5015 107.2988 45.2380 0.0000 173.4543 95 S 4.7076 7.9188 122.8441 58.0097 64.3750 175.8569 96 L 4.7491 7.3384 130.4369 55.4730 42.0353 177.8232 97 L 3.6903 7.8877 112.9791 55.3905 38.7039 176.6282 98 R 4.2553 7.8638 119.6382 56.7819 31.6817 174.0898 99 T 4.6262 8.2179 113.0365 60.5242 69.3393 173.7693 100 V 4.8469 8.3658 120.8339 59.7574 36.1417 174.8085 101 G 4.4268 8.9062 111.3043 44.3227 0.0000 170.4190 102 L 4.7107 8.9901 126.3619 54.0798 43.7448 175.5534 103 R 5.0975 9.2473 123.4967 54.6127 33.4702 174.2397 104 F 5.6827 8.1784 117.9168 54.8293 41.9363 173.2040 105 A 5.0167 8.5585 117.6334 51.0840 22.2916 175.5387 106 V 4.9153 9.1425 120.9386 61.0448 35.2436 174.0257 107 L 5.1054 8.9591 128.9151 53.3268 45.5926 174.9954 108 R 5.1067 9.3000 125.0600 54.1150 33.5416 174.1915 109 G 4.3095 7.9995 113.6701 46.5568 0.0000 172.8388 110 N 5.2308 7.8608 123.3709 51.0309 40.3380 173.5497 111 P 4.8370 0.0000 0.0000 62.8058 28.3518 176.1960 112 Y 3.8415 7.2994 122.4743 59.4278 41.2582 179.4593 113 E 3.7313 7.9222 118.9571 58.1938 28.4422 178.4837 114 S 4.7693 9.2317 114.2660 60.7278 64.4905 174.1222 115 E 4.6162 8.1574 115.5504 54.4780 31.3984 179.1472 116 A 4.4771 8.2585 131.1423 50.3672 17.4979 178.4020 117 E 4.0956 8.3209 117.7536 56.0512 31.3978 180.7389 118 G 4.0918 5.8922 104.2625 46.7025 0.0000 171.5036 119 D 5.2187 7.7143 122.2786 52.4465 45.0719 175.6046 120 W 4.8325 9.2196 122.5405 55.7306 32.9432 174.5549 121 I 4.8656 8.5388 117.5875 60.6588 41.3985 173.0627 122 A 5.3474 9.2128 131.7337 50.1852 22.2896 175.4280 123 V 4.7823 8.6039 120.3290 61.3129 34.6335 174.2613 124 S 5.1826 8.8173 123.0008 56.4380 65.9566 173.0819 125 L 5.3013 9.0867 122.2811 53.2632 45.4690 174.9481 126 Y 5.3101 9.3923 123.9449 56.5748 42.6418 174.3180 127 G 3.9746 7.4862 111.8652 46.8687 0.0000 171.6260 128 T 5.2082 8.2344 114.6040 61.7004 73.1728 173.2364 129 I 4.8990 8.4462 124.9973 59.1846 40.0228 175.6530 130 G 4.0045 9.1919 115.2548 46.3761 0.0000 172.6724 131 A 4.8058 8.3373 123.7209 49.3617 21.5769 176.2531 132 P 4.5430 0.0000 0.0000 63.0178 31.2821 176.3962 133 I 4.4244 7.3883 122.1718 59.4209 39.2006 176.4234 134 K 3.9190 8.6377 127.1881 56.0843 31.9673 173.0307 135 G 3.8369 9.8622 109.9375 45.2239 0.0000 173.5062 136 L 4.3969 7.4737 120.0483 53.8952 45.4305 173.4553 137 E 4.9986 8.6420 124.8912 55.0385 33.7741 174.4327 138 H 5.0001 8.8868 120.0990 54.4359 31.3119 173.8737 139 E 4.9105 8.7701 121.6333 55.6619 30.5372 175.7070 140 T 4.8459 8.1948 113.6013 60.2871 72.3561 172.8582 141 F 5.2245 8.6677 122.6661 57.6161 42.5147 173.3037 142 G 4.6103 8.1250 111.9514 45.1152 0.0000 171.8031 143 V 4.8383 8.0714 121.6531 60.7578 35.2941 175.0070 144 G 4.5909 9.0624 113.2343 43.8384 0.0000 171.1444 145 I 5.1810 8.4801 126.7722 59.6337 39.4760 174.7006 146 N 5.1078 9.1616 123.5446 52.5361 43.2662 172.0262 147 H 4.3525 8.5248 122.6832 53.7800 31.2607 174.6106 148 I 3.9166 8.3760 126.0912 61.7780 36.5572 175.9438 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 5 K 8.31 4.40 0.00 1.79 1.69 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.88 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.04 7.81 6 E 8.35 4.67 0.00 1.99 1.85 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 2.21 2.40 0.00 7 R 9.22 4.74 0.00 1.99 2.15 0.00 3.11 0.00 0.00 3.42 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.72 0.00 8 R 7.86 4.41 0.00 1.83 1.86 0.00 3.34 0.00 0.00 3.24 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 9 I 8.34 3.09 2.03 0.00 0.00 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 1.45 0.71 0.90 0.00 0.00 10 G 7.87 3.46 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 0.00 0.00 0.00 11 R 7.92 3.87 0.00 1.86 2.06 0.00 3.18 0.00 0.00 3.38 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.71 0.00 12 L 7.82 3.81 0.00 1.43 1.33 0.35 0.61 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 13 S 8.20 3.97 0.00 3.80 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.94 3.62 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 1.13 0.00 0.00 1.13 0.00 0.00 15 L 7.77 3.87 0.00 1.74 1.69 0.88 0.80 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 16 L 8.17 4.05 0.00 1.73 1.80 0.90 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 17 L 7.55 4.07 0.00 1.80 1.94 1.05 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 18 L 8.38 4.43 0.00 1.58 1.51 0.69 0.15 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 19 N 7.64 4.81 0.00 2.86 2.70 0.00 0.00 7.00 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 20 E 8.77 4.39 0.00 1.95 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 2.32 2.31 0.00 21 A 7.50 4.46 1.19 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 0.00 0.00 22 E 8.74 3.80 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 2.31 2.21 0.00 23 E 7.70 4.06 0.00 2.17 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 2.35 2.35 0.00 24 S 8.12 4.10 0.00 3.91 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 25 T 7.80 4.05 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 1.21 0.00 0.00 26 Q 8.12 4.00 0.00 2.30 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.87 0.00 0.00 0.00 0.00 0.00 2.33 2.35 0.00 27 V 8.41 3.49 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 1.10 0.00 0.00 0.98 0.00 0.00 28 E 8.03 3.99 0.00 2.19 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 2.36 2.38 0.00 29 E 8.30 4.02 0.00 2.06 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.62 0.00 30 L 7.50 4.36 0.00 1.97 1.85 1.01 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 31 E 8.56 4.99 0.00 2.05 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.33 0.00 32 R 8.38 4.09 0.00 1.91 2.23 0.00 3.26 0.00 0.00 3.17 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.66 0.00 33 D 7.57 4.91 0.00 3.09 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 34 G 7.79 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 0.00 0.00 0.00 35 W 7.95 5.00 0.00 3.40 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 36 K 9.40 4.90 0.00 1.74 1.79 0.00 1.68 0.00 0.00 1.63 0.00 0.00 2.79 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.54 1.57 7.81 37 V 7.88 4.80 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 38 C 7.58 5.36 0.00 3.14 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 39 L 8.90 5.14 0.00 1.38 1.33 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 40 G 6.62 3.42 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 0.00 41 K 8.01 4.93 0.00 1.65 1.65 0.00 1.73 0.00 0.00 1.60 0.00 0.00 2.81 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.40 1.31 7.81 42 V 9.05 4.45 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 1.11 0.00 0.00 1.10 0.00 0.00 43 G 8.73 4.70 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 44 S 7.76 4.72 0.00 3.80 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 45 M 8.40 4.38 0.00 1.99 2.03 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.48 0.00 46 D 7.93 4.36 0.00 2.88 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 A 8.80 3.94 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 48 H 8.49 4.11 0.00 3.26 3.60 0.00 5.88 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 49 K 8.11 3.93 0.00 1.80 1.81 0.00 1.86 0.00 0.00 1.57 0.00 0.00 2.86 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.38 1.33 7.81 50 V 8.24 3.79 2.05 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 0.93 0.00 0.00 1.04 0.00 0.00 51 I 8.22 3.80 2.02 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.59 1.01 0.00 0.00 52 A 7.80 3.85 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 53 A 7.81 3.97 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 54 I 7.66 3.22 1.72 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.43 0.62 0.00 0.00 55 E 8.00 3.90 0.00 2.17 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 0.00 2.29 2.35 0.00 56 T 8.14 3.87 4.50 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 1.23 0.00 0.00 57 A 8.63 4.12 1.60 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 0.00 0.00 58 S 8.17 4.08 0.00 4.06 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 59 K 8.29 4.40 0.00 1.84 1.86 0.00 1.67 0.00 0.00 1.79 0.00 0.00 2.95 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.54 7.81 60 K 7.85 4.04 0.00 1.90 2.10 0.00 1.50 0.00 0.00 1.72 0.00 0.00 3.09 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.63 7.81 61 S 7.61 4.32 0.00 3.94 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 62 G 7.85 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 63 V 7.54 3.81 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 0.87 0.00 0.00 1.04 0.00 0.00 64 I 7.30 4.61 1.87 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 1.48 0.84 0.93 0.00 0.00 65 Q 9.24 4.21 0.00 2.25 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 7.01 0.00 0.00 0.00 0.00 0.00 2.78 2.29 0.00 66 S 8.63 4.57 0.00 4.01 4.12 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 67 E 7.55 4.03 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.43 0.00 68 G 7.31 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 *69 Y 8.58 4.29 0.00 2.20 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 0.00 0.00 0.00 0.00 70 R 8.13 3.97 0.00 1.87 1.98 0.00 3.14 0.00 0.00 3.33 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.76 0.00 71 E 8.08 4.04 0.00 2.04 1.98 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 2.39 2.39 0.00 72 S 7.93 4.17 0.00 3.86 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 H 8.75 4.29 0.00 3.36 3.31 0.00 5.62 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 A 8.16 4.07 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 75 L 7.73 3.92 0.00 1.78 1.87 0.88 0.67 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 76 Y 7.95 4.08 0.00 3.06 3.04 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 77 H 7.95 4.00 0.00 3.21 3.30 0.00 5.69 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 A 7.76 3.99 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 79 T 8.01 3.73 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 1.09 0.00 0.00 80 M 8.06 3.87 0.00 1.86 1.94 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.84 0.00 81 E 8.10 4.09 0.00 2.01 2.05 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 2.54 2.30 0.00 82 A 7.85 3.95 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 83 L 8.13 3.87 0.00 1.83 1.72 0.88 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 84 H 9.33 4.34 0.00 3.41 3.35 0.00 5.89 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 G 7.38 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 0.00 0.00 0.00 86 V 7.60 3.81 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 0.92 0.00 0.00 1.00 0.00 0.00 87 T 7.91 4.27 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 1.22 0.00 0.00 88 R 7.68 3.63 0.00 1.81 1.82 0.00 3.29 0.00 0.00 3.29 7.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.70 0.00 89 G 8.47 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 0.00 0.00 0.00 0.00 90 E 8.26 4.12 0.00 1.99 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 2.31 2.30 0.00 91 M 7.94 4.63 0.00 2.01 2.13 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.60 0.00 92 L 8.20 4.55 0.00 1.69 1.70 0.93 0.91 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 93 L 7.96 4.18 0.00 1.58 1.68 0.92 1.02 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 94 G 7.50 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 95 S 7.92 4.71 0.00 3.95 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 96 L 7.34 4.75 0.00 1.62 1.47 0.92 0.96 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 97 L 7.89 3.69 0.00 1.78 1.60 0.92 0.90 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 98 R 7.86 4.26 0.00 1.75 1.90 0.00 3.31 0.00 0.00 3.15 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.65 0.00 99 T 8.22 4.63 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 1.22 0.00 0.00 100 V 8.37 4.85 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 0.68 0.00 0.00 0.95 0.00 0.00 101 G 8.91 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 0.00 102 L 8.99 4.71 0.00 1.66 1.65 0.93 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 103 R 9.25 5.10 0.00 1.80 1.95 0.00 3.01 0.00 0.00 3.18 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.64 0.00 104 F 8.18 5.68 0.00 3.04 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 0.00 105 A 8.56 5.02 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 0.00 106 V 9.14 4.92 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 0.99 0.00 0.00 0.97 0.00 0.00 107 L 8.96 5.11 0.00 1.64 1.30 0.81 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 108 R 9.30 5.11 0.00 1.95 1.80 0.00 3.49 0.00 0.00 3.27 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.94 0.00 109 G 8.00 4.31 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 0.00 110 N 7.86 5.23 0.00 2.75 2.48 0.00 0.00 6.84 7.69 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 0.00 111 P 0.00 4.84 0.00 1.30 1.78 0.00 4.10 0.00 0.00 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 2.13 0.00 112 Y 7.30 3.84 0.00 2.99 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 0.00 113 E 7.92 3.73 0.00 2.19 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 2.12 1.85 0.00 114 S 9.23 4.77 0.00 3.59 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 0.00 115 E 8.16 4.62 0.00 1.97 1.75 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 2.16 1.86 0.00 116 A 8.26 4.48 1.06 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 0.00 0.00 117 E 8.32 4.10 0.00 2.00 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 1.89 0.00 118 G 5.89 4.09 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 0.00 0.00 0.00 119 D 7.71 5.22 0.00 2.58 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 W 9.22 4.83 0.00 3.34 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 0.00 121 I 8.54 4.87 1.95 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.35 0.99 0.00 0.00 122 A 9.21 5.35 1.19 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 0.00 0.00 123 V 8.60 4.78 2.03 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 0.98 0.00 0.00 0.88 0.00 0.00 124 S 8.82 5.18 0.00 3.87 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 0.00 125 L 9.09 5.30 0.00 1.50 1.59 0.90 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 126 Y 9.39 5.31 0.00 3.13 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 0.00 127 G 7.49 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 0.00 0.00 0.00 128 T 8.23 5.21 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 1.28 0.00 0.00 129 I 8.45 4.90 1.90 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 1.16 0.59 0.92 0.00 0.00 130 G 9.19 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.34 4.81 1.22 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 0.00 0.00 132 P 0.00 4.54 0.00 2.06 2.09 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 2.10 0.00 133 I 7.39 4.42 1.86 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 1.16 0.89 0.90 0.00 0.00 134 K 8.64 3.92 0.00 1.77 1.61 0.00 1.88 0.00 0.00 1.71 0.00 0.00 2.90 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.36 1.02 7.81 135 G 9.86 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 0.00 136 L 7.47 4.40 0.00 1.72 1.61 0.89 0.85 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 0.00 137 E 8.64 5.00 0.00 1.78 1.72 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 2.17 2.28 0.00 138 H 8.89 5.00 0.00 3.08 3.18 0.00 5.60 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 E 8.77 4.91 0.00 1.93 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 2.33 2.35 0.00 140 T 8.19 4.85 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 1.27 0.00 0.00 141 F 8.67 5.22 0.00 3.18 3.04 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 0.00 142 G 8.12 4.61 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 143 V 8.07 4.84 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 0.78 0.00 0.00 0.54 0.00 0.00 144 G 9.06 4.59 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 0.00 0.00 0.00 145 I 8.48 5.18 1.96 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 1.27 0.70 1.15 0.00 0.00 146 N 9.16 5.11 0.00 2.77 2.62 0.00 0.00 6.50 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 147 H 8.52 4.35 0.00 2.66 2.85 0.00 5.82 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 I 8.38 3.92 1.84 0.00 0.00 nan 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 0.90 0.88 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.