NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 M 4.4042 8.3044 120.3542 55.3970 34.0754 175.6716 5 V 4.1523 7.7714 115.8660 60.8225 31.4882 173.9266 6 S 4.5924 8.6603 113.8570 56.1155 65.1729 171.6159 7 P 2.9700 0.0000 0.0000 61.0109 31.4725 174.8857 8 P 4.3025 0.0000 0.0000 61.9581 31.8540 174.5701 9 P 4.2126 0.0000 0.0000 62.7954 32.1218 173.6932 10 P 3.5947 0.0000 0.0000 59.2435 33.6877 174.6839 *14 E 4.1364 8.2271 117.5447 55.4230 30.5007 174.3986 15 P 4.6106 0.0000 0.0000 62.9013 32.8317 175.6553 16 L 4.4228 8.9966 124.7929 54.4220 42.9589 175.6161 17 T 4.7007 8.5819 124.2077 63.2651 69.5652 174.4907 18 V 4.6804 8.8173 127.2492 61.2135 33.5205 174.3032 19 N 5.2864 9.3123 127.3033 53.3176 39.7576 174.7216 20 T 5.3888 8.9757 112.8175 60.2176 72.7123 172.9738 21 G 4.7828 9.1399 108.4567 45.9102 0.0000 171.6171 22 I 5.3313 8.4104 120.8723 59.4161 41.0893 173.7665 23 Y 5.0982 9.1977 128.3310 55.7560 40.9473 174.5320 24 L 4.3153 8.4747 128.5062 55.0972 42.3401 177.8040 25 I 4.0490 8.7110 125.7001 63.2822 38.2342 176.0443 26 E 4.7232 7.8154 120.7915 55.2258 32.9299 173.1482 27 C 5.5559 8.4330 123.8288 58.5636 30.8939 172.3237 28 Y 4.4293 8.7556 119.0113 56.2309 41.5241 173.3572 29 S 3.7976 8.7473 111.1588 58.4619 60.5966 172.1730 30 L 4.1453 7.9467 120.1998 55.5484 42.5242 176.1811 31 D 4.7380 8.6710 125.5135 52.3718 40.5271 176.9193 32 D 4.3607 8.6424 118.8314 57.0312 40.7292 177.9014 33 K 4.2862 8.2232 115.2103 55.2513 32.7111 175.7994 34 A 3.8400 7.9481 121.6492 53.3660 16.7372 179.3148 35 E 4.4368 9.0945 121.3606 59.0301 31.0674 176.5372 36 T 5.3078 8.0989 106.2343 59.3771 72.9468 172.9884 37 F 5.2453 7.5767 114.8987 55.9076 41.1928 173.1970 38 K 4.5723 8.7525 120.3809 55.7526 33.9070 176.0626 39 V 4.9127 8.6117 122.7262 61.1515 34.9826 173.5394 40 N 5.3187 9.1540 126.2706 51.9234 41.5723 173.0010 41 A 4.5934 7.6845 125.2024 51.3400 23.6548 174.6711 42 F 5.2518 8.8653 118.2133 56.3470 41.2981 175.0092 43 L 5.4397 9.3270 125.0074 53.6238 44.6146 175.0445 44 S 5.6030 9.3434 122.3587 56.9845 65.8838 173.1913 45 L 5.6676 9.3457 122.7479 53.3198 46.1233 175.5252 46 S 5.6111 9.7571 116.5525 55.9112 66.2667 172.7076 47 W 5.4917 7.9915 122.0044 55.6150 31.6756 172.5622 48 K 4.7791 8.7865 121.7385 55.3231 33.2373 175.4430 49 D 4.9134 9.2459 126.9895 52.2670 43.0480 176.0109 50 R 4.0752 8.6795 123.1800 58.4898 29.9110 179.2571 51 R 4.0859 7.8739 117.2420 58.3263 30.0218 176.9527 52 L 4.7347 7.7772 115.9027 54.4380 42.4589 177.0328 53 A 4.5073 7.7582 121.7389 52.2138 18.9005 176.9833 54 F 4.9749 8.5201 115.2217 55.5865 41.9137 173.5478 55 D 4.6469 8.8365 120.1290 52.3783 41.4454 175.4513 56 P 4.6355 0.0000 0.0000 65.9802 31.7812 178.2746 57 V 3.8083 7.7647 117.0658 65.7739 31.2453 178.2993 58 R 4.1203 8.0457 116.9196 58.5167 30.1039 177.9392 59 S 4.6037 7.9600 111.0324 57.5781 63.5452 174.8073 60 G 3.9589 7.8704 108.9780 46.2518 0.0000 173.8591 61 V 4.5582 7.3585 110.2618 59.6711 35.5741 175.3494 62 R 4.4494 8.5641 120.3870 57.7568 30.8378 177.2474 63 V 4.9209 7.5244 116.3972 61.4543 34.5960 174.1225 64 K 4.4903 9.0954 126.8869 55.1588 34.5644 175.3026 65 T 5.0863 8.0748 119.2422 62.1622 70.7601 173.1508 66 Y 4.8156 8.5934 121.8828 56.2465 42.3789 174.3354 67 E 4.7364 8.7352 121.1087 53.5859 31.9599 174.9319 68 P 4.5455 0.0000 0.0000 66.0883 31.2867 178.3088 69 E 4.0619 8.2347 116.8124 58.6047 29.5558 177.4845 70 A 4.4093 8.3302 120.8767 52.9478 19.1613 176.8106 71 I 4.7666 7.1129 107.0905 58.1323 40.8236 174.9188 72 W 4.2158 8.7896 131.3296 57.2944 31.1255 175.4497 73 I 3.6416 6.7641 125.4578 57.8597 39.8641 173.5074 74 P 3.1522 0.0000 0.0000 62.8016 31.4834 175.5773 75 E 4.2146 8.2305 120.3377 55.2907 30.5998 174.8377 76 I 4.6818 8.0736 125.8298 59.9846 39.0893 175.6431 77 R 4.7249 8.9046 125.4269 54.2377 33.0627 175.0848 78 F 4.6337 9.0903 123.2927 57.8305 39.2476 175.6945 79 V 3.7681 9.2013 125.5622 65.1706 31.6319 176.8272 80 N 4.9536 7.8811 119.0420 51.9240 35.3945 173.5623 81 V 4.8092 7.2832 112.6190 60.0496 35.6003 176.8987 82 E 4.0991 9.0673 125.3179 59.1034 29.3964 176.7966 83 N 5.0264 7.7613 113.5677 50.4628 42.3666 173.7913 84 A 3.8147 8.4920 122.0198 51.8962 18.8528 178.0066 85 R 4.0145 8.1722 118.6497 56.6723 30.5032 175.5914 86 D 4.7923 9.0973 120.7954 53.0342 42.3882 174.8749 87 A 5.3763 8.6055 127.4586 50.1797 22.1225 174.6148 88 D 4.9138 8.9582 121.0840 51.9863 44.0441 175.8497 89 V 3.6077 8.6418 124.0802 63.8862 31.5182 175.1428 90 V 4.1351 8.9088 128.4057 64.4987 32.6065 175.5544 91 D 4.7300 7.5930 118.8927 52.7597 45.1563 173.3571 92 I 5.1685 8.5302 125.8720 59.5739 40.5313 174.4491 93 S 5.2164 9.3118 121.9230 56.5526 66.6528 173.0034 94 V 4.8685 9.2687 123.4181 61.4464 33.7845 175.2295 95 S 4.8496 9.0357 123.8606 56.9422 64.4133 173.4033 96 P 2.9700 0.0000 0.0000 65.4609 30.9998 177.8788 97 D 4.3756 7.7401 114.0786 53.7258 39.8845 176.8923 98 G 3.9437 8.3315 109.6454 45.3298 0.0000 173.1810 99 T 4.3151 8.0952 118.0516 63.4654 69.5670 173.5099 100 V 4.2988 8.3612 127.5939 61.3978 33.4144 174.3810 101 Q 4.8127 8.9053 127.4111 54.4146 30.9831 173.7334 102 Y 5.1680 9.3188 126.3342 55.6971 41.6696 174.0992 103 L 5.2993 8.8045 128.0365 53.2278 45.5842 174.8449 104 E 5.0872 9.3030 123.0577 54.5776 33.7523 174.1168 105 R 4.9637 8.9360 121.7452 54.6755 32.3450 174.9437 106 F 5.5385 9.0259 120.6893 55.0512 41.9356 173.5682 107 S 5.2232 9.1321 113.5270 56.8675 65.7116 172.4552 108 A 4.7676 8.6386 125.2620 51.0551 23.2694 175.0087 109 R 4.5009 8.3576 120.4024 54.9049 31.8914 175.2082 110 V 4.2267 8.2807 127.5117 61.8301 33.3317 174.8853 111 L 4.4165 8.5995 128.7626 53.8866 41.8223 176.3418 112 S 4.7268 8.4361 118.3528 56.3136 63.8555 171.0728 113 P 4.7607 0.0000 0.0000 61.9741 32.0915 175.9683 114 L 4.1162 8.7662 124.9546 54.3530 41.5080 176.2839 115 D 4.1669 9.4623 124.9452 56.8182 41.9582 175.5980 *122 D 4.6425 7.5732 116.5595 54.2281 43.3476 173.7574 123 S 5.5232 8.4902 115.5276 57.0475 66.5075 173.0490 124 Q 4.6201 8.9307 117.3304 55.1319 33.5695 173.8558 125 T 4.8340 8.4902 119.9464 62.0711 70.1396 174.0027 126 L 4.7009 8.6456 127.1383 53.5847 44.4366 175.3991 127 H 5.2814 9.0388 117.7480 54.0520 32.3110 173.3156 128 I 4.5457 8.6172 122.7082 59.8455 40.0360 174.0253 129 Y 5.2047 9.0841 125.5210 56.5547 40.0279 174.8400 130 L 5.2514 9.1272 123.6905 52.8977 45.4665 175.6453 131 I 5.2037 8.7861 115.8353 59.0921 41.7908 174.1049 132 V 4.9245 8.0892 120.4874 59.5873 34.0357 175.7926 133 R 4.1388 8.6303 122.8758 56.4410 30.4458 177.0774 134 S 4.4729 8.6449 119.1042 58.3491 63.8426 173.8741 135 V 4.6062 7.8886 115.0324 59.5333 35.0025 175.7109 136 D 4.5341 8.5489 121.1218 55.8132 39.9007 177.9246 137 T 4.0890 7.7195 108.5277 63.1830 69.3688 174.6364 138 R 4.4850 7.3172 119.6395 54.0668 34.2361 174.0203 139 N 4.5390 8.5975 120.2586 53.4724 39.8764 173.5835 140 I 4.7123 8.2914 128.0105 60.2687 38.6402 175.5181 141 V 4.3651 8.9458 127.6200 60.7761 33.8511 174.6102 142 L 4.7257 8.3686 129.0334 54.8315 42.3698 176.3431 143 A 4.8557 9.2719 124.4671 50.1244 23.3687 174.4148 144 V 4.6999 8.2629 118.2943 61.3550 33.6953 174.5527 145 D 4.7442 9.0799 128.8150 52.6324 41.5058 176.8680 146 L 4.0434 8.5876 127.4432 57.4911 41.9523 179.6668 147 E 4.1406 8.1937 116.9568 58.4299 28.1036 177.5763 148 K 4.6479 8.4152 117.3106 55.9484 33.7460 175.4064 149 V 4.8661 7.4449 121.4373 61.8041 32.9447 175.2928 150 G 4.4028 8.9283 114.2233 46.2518 0.0000 171.6316 151 K 4.5074 8.1996 117.4325 54.9660 34.9235 176.0497 152 N 4.7110 8.5820 122.0076 57.0105 39.5530 173.8553 153 D 4.5915 7.5573 114.7288 53.2187 41.7915 174.2555 154 D 4.6751 8.6781 117.9052 54.4925 41.2286 175.7596 155 V 4.5051 7.3529 120.0853 60.8636 32.1165 174.9152 156 F 4.4594 8.6748 132.1643 59.6040 39.9716 176.0043 157 L 4.2289 7.1922 117.7598 54.9303 42.7049 173.6260 158 T 4.0051 8.3541 115.7253 66.1348 68.4219 174.5625 159 G 3.9398 9.3383 114.8479 44.7311 0.0000 172.8585 160 W 5.3758 8.4575 119.3863 55.0059 32.8932 173.9944 161 D 5.2478 9.2440 123.0420 53.5205 42.4818 175.5805 162 I 4.4387 8.6235 123.4241 61.0200 37.3458 175.9064 163 E 4.3618 9.4610 128.3774 59.0887 30.0660 177.1194 164 S 4.6851 7.6065 110.9453 57.5581 66.3264 174.1037 165 F 5.5160 8.7656 122.8452 57.1743 41.7932 173.2578 166 T 4.6044 8.5600 115.4591 60.1094 72.8273 172.2070 167 A 4.7377 8.0259 121.2966 50.0592 22.2040 175.7117 168 V 4.3336 8.3154 119.2130 61.0259 35.4150 174.3640 169 V 4.5291 8.2994 126.2737 61.6579 32.7550 175.0312 170 K 4.8892 8.7084 126.0583 53.5824 36.7361 173.7786 171 P 4.7784 0.0000 0.0000 62.5890 32.0549 175.8450 172 A 4.1631 8.5108 126.9744 51.7702 18.1418 177.1731 173 N 4.1787 9.0713 121.1141 55.4852 37.9464 176.1993 174 F 4.4474 7.8220 117.9831 55.7544 37.6488 174.2260 175 A 4.3866 7.3571 125.3232 50.8546 20.3766 176.7735 176 L 4.3252 7.8657 120.0058 54.9950 42.7815 177.7778 177 E 4.1210 8.9992 117.1674 60.0079 29.4525 175.7587 178 D 5.1115 7.8648 116.7214 52.6501 41.2282 177.7134 179 R 4.5935 7.8729 118.5139 54.7873 32.5544 175.9186 180 L 4.1913 8.4165 124.2685 54.5627 42.0224 175.1766 181 E 4.9499 8.5600 126.9216 54.3211 33.2155 174.4193 182 S 5.4030 8.6379 117.7072 56.3394 66.2592 173.0576 183 K 4.8704 8.8956 119.6522 55.1729 35.6468 174.7701 184 L 4.9189 8.8634 122.7253 53.5075 44.0544 175.1006 185 D 5.0149 9.0097 124.0665 52.7423 43.0483 174.3132 186 Y 4.3569 8.9410 125.5425 57.4232 39.5982 174.7549 187 Q 4.5295 9.3664 124.1306 54.0444 31.6570 174.4194 188 L 4.8287 8.9893 128.0627 53.6130 43.8218 174.8571 189 R 5.0219 8.9270 128.6232 54.9072 31.8001 175.1257 190 I 5.3235 9.0020 119.4408 59.3999 41.6552 174.2463 191 S 5.3810 9.2563 116.6032 56.7322 66.6671 173.6156 192 R 3.4268 8.3816 121.1364 56.4017 30.5003 176.8626 193 Q 4.1438 8.1920 121.1830 56.1969 28.3249 176.1061 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 4 M 8.30 4.40 0.00 2.02 2.20 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.64 0.00 5 V 7.77 4.15 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 0.97 0.00 0.00 1.04 0.00 0.00 6 S 8.66 4.59 0.00 3.93 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 7 P 0.00 2.97 0.00 1.52 0.81 0.00 3.42 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.35 0.00 8 P 0.00 4.30 0.00 2.18 2.30 0.00 2.64 0.00 0.00 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 2.16 0.00 9 P 0.00 4.21 0.00 2.17 2.04 0.00 3.75 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.96 0.00 10 P 0.00 3.59 0.00 2.12 2.37 0.00 3.92 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.00 0.00 *14 E 8.23 4.14 0.00 1.96 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.36 0.00 15 P 0.00 4.61 0.00 2.08 2.23 0.00 3.75 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 1.99 1.97 0.00 16 L 9.00 4.42 0.00 1.70 1.60 1.10 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 17 T 8.58 4.70 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 1.28 0.00 0.00 18 V 8.82 4.68 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 0.97 0.00 0.00 19 N 9.31 5.29 0.00 2.80 2.81 0.00 0.00 6.15 7.47 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 20 T 8.98 5.39 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 21 G 9.14 4.78 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 0.00 0.00 0.00 22 I 8.41 5.33 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 1.20 0.27 1.25 0.00 0.00 23 Y 9.20 5.10 0.00 3.23 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 24 L 8.47 4.32 0.00 1.29 1.39 0.05 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 25 I 8.71 4.05 2.01 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.55 0.87 0.00 0.00 26 E 7.82 4.72 0.00 1.98 1.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.40 0.00 27 C 8.43 5.56 0.00 2.97 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 28 Y 8.76 4.43 0.00 2.95 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 29 S 8.75 3.80 0.00 4.10 3.65 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 0.00 0.00 0.00 0.00 30 L 7.95 4.15 0.00 1.52 1.57 1.01 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 31 D 8.67 4.74 0.00 2.97 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 32 D 8.64 4.36 0.00 2.70 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 33 K 8.22 4.29 0.00 1.76 1.85 0.00 1.91 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.40 1.44 7.81 34 A 7.95 3.84 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 35 E 9.09 4.44 0.00 2.16 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 2.28 2.44 0.00 36 T 8.10 5.31 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 1.22 0.00 0.00 37 F 7.58 5.25 0.00 3.07 3.08 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 0.00 38 K 8.75 4.57 0.00 0.79 1.03 0.00 1.49 0.00 0.00 1.37 0.00 0.00 2.71 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.19 1.07 7.81 39 V 8.61 4.91 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 0.99 0.00 0.00 1.17 0.00 0.00 40 N 9.15 5.32 0.00 2.85 2.70 0.00 0.00 6.58 8.52 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 41 A 7.68 4.59 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 F 8.87 5.25 0.00 3.17 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 9.33 5.44 0.00 2.18 1.88 1.14 1.27 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 44 S 9.34 5.60 0.00 3.95 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 45 L 9.35 5.67 0.00 2.04 1.85 0.60 0.64 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 46 S 9.76 5.61 0.00 3.92 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 47 W 7.99 5.49 0.00 3.56 3.38 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 48 K 8.79 4.78 0.00 1.82 1.82 0.00 1.82 0.00 0.00 1.63 0.00 0.00 2.77 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.39 1.51 7.81 49 D 9.25 4.91 0.00 2.98 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 50 R 8.68 4.08 0.00 2.04 2.20 0.00 3.03 0.00 0.00 3.34 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.67 0.00 51 R 7.87 4.09 0.00 1.91 2.07 0.00 3.16 0.00 0.00 3.22 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.62 0.00 52 L 7.78 4.73 0.00 1.71 1.79 0.72 0.48 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 53 A 7.76 4.51 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 54 F 8.52 4.97 0.00 3.02 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 55 D 8.84 4.65 0.00 2.72 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 P 0.00 4.64 0.00 2.31 2.20 0.00 3.76 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.92 0.00 57 V 7.76 3.81 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.95 0.00 0.00 58 R 8.05 4.12 0.00 1.88 2.01 0.00 3.28 0.00 0.00 3.30 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.71 0.00 59 S 7.96 4.60 0.00 3.99 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 60 G 7.87 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 61 V 7.36 4.56 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 0.64 0.00 0.00 0.68 0.00 0.00 62 R 8.56 4.45 0.00 1.85 2.04 0.00 3.20 0.00 0.00 3.17 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.64 0.00 63 V 7.52 4.92 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 0.81 0.00 0.00 0.99 0.00 0.00 64 K 9.10 4.49 0.00 1.73 1.34 0.00 1.20 0.00 0.00 1.30 0.00 0.00 2.20 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.87 0.30 7.81 65 T 8.07 5.09 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 1.24 0.00 0.00 66 Y 8.59 4.82 0.00 2.86 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 67 E 8.74 4.74 0.00 2.09 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 2.44 2.53 0.00 68 P 0.00 4.55 0.00 2.33 2.47 0.00 3.82 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.11 0.00 69 E 8.23 4.06 0.00 2.01 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.40 0.00 70 A 8.33 4.41 1.46 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 71 I 7.11 4.77 1.91 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 1.24 0.88 0.45 0.00 0.00 72 W 8.79 4.22 0.00 3.41 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 73 I 6.76 3.64 1.46 0.00 0.00 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 1.65 0.91 0.29 0.00 0.00 74 P 0.00 3.15 0.00 1.73 1.62 0.00 2.20 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 1.02 0.00 75 E 8.23 4.21 0.00 1.84 1.83 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 2.12 2.10 0.00 76 I 8.07 4.68 1.89 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.78 1.03 0.00 0.00 77 R 8.90 4.72 0.00 1.68 1.82 0.00 3.27 0.00 0.00 3.15 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.70 0.00 78 F 9.09 4.63 0.00 2.66 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 79 V 9.20 3.77 2.22 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 0.74 0.00 0.00 1.03 0.00 0.00 80 N 7.88 4.95 0.00 3.04 3.14 0.00 0.00 5.88 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 81 V 7.28 4.81 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 0.81 0.00 0.00 1.01 0.00 0.00 82 E 9.07 4.10 0.00 1.92 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 2.30 2.28 0.00 83 N 7.76 5.03 0.00 2.66 2.62 0.00 0.00 6.80 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 84 A 8.49 3.81 1.20 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 0.00 0.00 0.00 85 R 8.17 4.01 0.00 1.66 1.29 0.00 2.21 0.00 0.00 2.25 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.42 0.00 86 D 9.10 4.79 0.00 2.77 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 87 A 8.61 5.38 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 88 D 8.96 4.91 0.00 2.56 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 89 V 8.64 3.61 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.00 0.00 1.05 0.00 0.00 90 V 8.91 4.14 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 0.79 0.00 0.00 1.07 0.00 0.00 91 D 7.59 4.73 0.00 2.73 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 131 I 8.79 5.20 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 1.46 1.34 0.94 0.00 0.00 132 V 8.09 4.92 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 0.78 0.00 0.00 0.96 0.00 0.00 133 R 8.63 4.14 0.00 1.72 1.91 0.00 3.13 0.00 0.00 3.36 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.74 0.00 134 S 8.64 4.47 0.00 3.87 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 0.00 135 V 7.89 4.61 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 0.89 0.00 0.00 0.88 0.00 0.00 136 D 8.55 4.53 0.00 2.74 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 0.00 137 T 7.72 4.09 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 1.15 0.00 0.00 138 R 7.32 4.48 0.00 1.59 1.70 0.00 3.27 0.00 0.00 3.21 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.30 0.00 139 N 8.60 4.54 0.00 2.79 2.70 0.00 0.00 7.08 8.25 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 0.00 140 I 8.29 4.71 1.91 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.68 0.97 0.00 0.00 141 V 8.95 4.37 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 1.08 0.00 0.00 0.94 0.00 0.00 142 L 8.37 4.73 0.00 1.56 1.63 0.93 0.73 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 0.00 143 A 9.27 4.86 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 0.00 144 V 8.26 4.70 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 0.68 0.00 0.00 0.73 0.00 0.00 145 D 9.08 4.74 0.00 2.89 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 146 L 8.59 4.04 0.00 1.76 1.72 0.89 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 147 E 8.19 4.14 0.00 2.13 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 2.38 2.31 0.00 148 K 8.42 4.65 0.00 1.90 1.91 0.00 1.70 0.00 0.00 1.60 0.00 0.00 2.76 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.68 7.81 149 V 7.44 4.87 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 0.63 0.00 0.00 1.12 0.00 0.00 150 G 8.93 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 K 8.20 4.51 0.00 1.53 1.50 0.00 1.71 0.00 0.00 1.63 0.00 0.00 2.75 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.29 1.45 7.81 152 N 8.58 4.71 0.00 3.00 2.91 0.00 0.00 6.96 8.06 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 0.00 153 D 7.56 4.59 0.00 2.80 2.65 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 0.00 0.00 0.00 0.00 154 D 8.68 4.68 0.00 2.75 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 0.00 155 V 7.35 4.51 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.96 0.00 0.00 156 F 8.67 4.46 0.00 2.84 3.21 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 0.00 157 L 7.19 4.23 0.00 1.65 1.42 0.86 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 158 T 8.35 4.01 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 1.22 0.00 0.00 159 G 9.34 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 W 8.46 5.38 0.00 3.56 3.25 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 0.00 161 D 9.24 5.25 0.00 2.61 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 I 8.62 4.44 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 1.21 0.68 0.97 0.00 0.00 163 E 9.46 4.36 0.00 1.91 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 2.37 2.43 0.00 164 S 7.61 4.69 0.00 3.88 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 F 8.77 5.52 0.00 2.85 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 0.00 166 T 8.56 4.60 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 1.15 0.00 0.00 167 A 8.03 4.74 0.03 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 0.00 168 V 8.32 4.33 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 0.97 0.00 0.00 0.86 0.00 0.00 169 V 8.30 4.53 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 0.84 0.00 0.00 0.88 0.00 0.00 170 K 8.71 4.89 0.00 1.73 1.62 0.00 1.77 0.00 0.00 1.71 0.00 0.00 3.06 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.35 1.38 7.81 171 P 0.00 4.78 0.00 2.04 2.04 0.00 3.75 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.95 0.00 172 A 8.51 4.16 1.32 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 0.00 0.00 173 N 9.07 4.18 0.00 2.35 2.78 0.00 0.00 6.19 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 0.00 174 F 7.82 4.45 0.00 3.02 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 0.00 175 A 7.36 4.39 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 0.00 176 L 7.87 4.33 0.00 1.70 1.67 0.92 0.86 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 0.00 177 E 9.00 4.12 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 2.23 1.89 0.00 178 D 7.86 5.11 0.00 2.64 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 179 R 7.87 4.59 0.00 1.76 1.84 0.00 3.17 0.00 0.00 3.14 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.56 0.00 180 L 8.42 4.19 0.00 1.60 1.60 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 181 E 8.56 4.95 0.00 2.06 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 2.27 2.27 0.00 182 S 8.64 5.40 0.00 3.98 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 0.00 183 K 8.90 4.87 0.00 1.91 1.93 0.00 1.25 0.00 0.00 1.60 0.00 0.00 2.79 0.00 0.00 2.40 0.00 0.00 0.00 0.00 1.33 1.49 7.81 184 L 8.86 4.92 0.00 1.70 1.54 1.05 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 185 D 9.01 5.01 0.00 3.02 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 0.00 186 Y 8.94 4.36 0.00 3.11 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 0.00 187 Q 9.37 4.53 0.00 1.85 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.77 0.00 0.00 0.00 0.00 0.00 2.28 2.36 0.00 188 L 8.99 4.83 0.00 1.78 1.37 0.77 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 189 R 8.93 5.02 0.00 1.89 1.76 0.00 3.09 0.00 0.00 3.23 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.54 0.00 190 I 9.00 5.32 1.98 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.56 0.24 0.00 0.00 191 S 9.26 5.38 0.00 3.97 4.02 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 0.00 192 R 8.38 3.43 0.00 1.35 1.57 0.00 2.90 0.00 0.00 2.95 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.50 0.00 193 Q 8.19 4.14 0.00 1.92 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.55 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 * Residues marked with a * may have inaccurate shift predictions.