NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 247 P 4.2092 0.0000 0.0000 62.1428 32.7602 175.3707 248 E 4.1613 8.0241 120.0564 53.9877 31.9057 174.5369 249 F 5.0950 9.0426 121.5678 55.8636 43.9320 174.3675 250 D 4.8834 8.4100 120.3772 51.7080 41.6223 174.9391 251 P 4.3522 0.0000 0.0000 65.2528 31.8961 178.9316 252 I 3.8430 7.8383 117.7190 63.5479 38.2371 177.5555 253 L 4.1960 8.2594 120.5170 56.7741 41.5508 178.0695 254 L 4.7383 7.7150 116.7789 55.2547 41.1774 177.0032 255 R 4.2381 7.8547 119.8438 55.6181 30.8619 174.6877 256 P 4.7642 0.0000 0.0000 62.4049 32.3007 178.0650 257 V 3.7605 8.3952 114.5656 64.2735 31.3048 178.7066 258 D 4.4436 8.0199 118.4072 56.9978 40.5017 177.6633 259 D 4.5613 8.0077 118.1311 56.1996 40.8801 177.8048 260 L 4.1308 7.7396 118.3330 54.6498 42.7359 176.2007 261 E 3.7079 7.8624 117.5680 57.3369 27.1542 173.5775 262 L 4.4382 7.4921 117.8987 53.7954 43.5095 177.9850 263 T 4.0348 9.5637 111.5001 61.6559 70.3640 175.1528 264 V 3.5273 8.4566 122.6424 66.5138 31.3112 178.3643 265 R 3.8551 7.9290 117.3817 59.6416 30.0040 178.4105 266 S 4.0715 8.0985 114.6050 61.4830 62.6008 176.5527 267 A 3.9436 7.9874 122.4025 55.4101 18.2468 179.1720 268 N 4.4212 8.2547 113.9543 56.5759 38.8403 177.1893 269 C 4.3492 8.3578 118.4266 62.5978 28.1809 176.7826 270 L 4.1808 7.7398 118.0521 55.1445 40.3651 178.7361 *272 A 4.2542 7.9681 122.9377 51.9074 20.2257 178.1309 273 E 4.3778 7.5585 112.9997 55.7930 29.5123 175.8703 274 A 3.6489 7.8853 119.4406 53.3969 15.7354 179.1018 275 I 4.2745 7.4892 122.0610 61.8266 36.3462 175.0211 276 H 4.5677 8.5982 121.8987 55.8498 30.5771 174.4142 277 Y 5.3157 8.0959 116.1276 55.2963 42.7965 176.3406 278 I 3.8703 9.0639 122.9402 64.6661 36.9023 179.1743 279 G 2.6661 8.2818 105.9901 47.4466 0.0000 175.2196 280 D 4.2848 7.8311 120.6872 56.8497 40.9171 178.5055 281 L 3.9782 7.6798 120.2876 58.2918 42.1859 179.3586 282 V 3.9294 7.5675 112.8502 63.1035 31.1450 178.0372 283 Q 3.7648 7.1294 117.2871 56.1847 29.2631 176.6349 284 R 4.2537 7.2283 118.9036 56.1358 31.0146 175.4348 285 T 4.7567 7.8751 113.1069 60.0103 70.8441 175.2093 286 E 3.8645 8.4955 124.5364 59.3849 29.4660 178.9167 287 V 3.5497 7.7559 116.2998 66.2036 31.5822 177.0496 288 E 4.0655 8.0530 116.8421 59.2801 29.6041 178.3069 289 L 4.1556 7.9079 118.1135 57.3928 42.2964 180.3871 290 L 4.2177 7.8974 120.2022 53.5606 40.7662 177.2274 *292 T 4.1615 7.2402 107.7488 60.6937 70.1872 173.0794 293 P 4.3153 0.0000 0.0000 65.1952 31.4213 176.9856 294 N 4.8648 8.0526 111.6915 52.6451 39.7742 173.9603 295 L 4.7108 7.5576 118.0324 52.9264 43.9153 175.5356 296 G 3.8318 8.6283 110.5514 47.1938 0.0000 175.0738 *299 S 4.3704 7.9642 115.5919 58.1141 64.7644 176.1469 300 L 4.0202 7.8585 118.7443 58.0920 41.3014 179.4483 301 T 3.9992 7.7802 114.2544 66.5539 68.6903 175.7347 302 E 4.1360 8.1149 120.6710 59.2585 29.6675 179.2072 303 I 4.1530 8.1149 120.1509 62.5343 37.0459 178.3265 *305 D 4.5839 8.0653 120.7754 53.2423 42.2178 181.3195 306 V 3.7572 7.9284 120.6708 64.4381 31.1539 178.5907 307 L 3.9233 7.9771 119.4823 57.5858 41.5405 179.1952 308 A 4.2508 8.2496 121.7921 54.4768 18.1311 179.3193 309 S 4.3075 7.8783 110.8885 60.3136 63.0131 175.2216 310 R 4.4740 6.8986 118.2457 55.8317 30.5909 176.0813 311 G 3.8459 8.3139 104.8754 46.0422 0.0000 173.5539 312 L 4.7353 7.8957 120.0550 52.8899 44.3544 174.9142 313 S 4.4563 7.8150 112.4874 57.8294 65.3552 173.4520 314 L 4.1944 8.2396 120.5109 54.6610 42.4215 176.3908 315 G 3.8723 8.6792 106.5074 46.9814 0.0000 173.7458 316 M 4.2522 8.6121 120.8780 53.9446 32.8448 175.8058 317 R 4.3988 8.4358 124.1689 55.4439 31.1169 175.3236 318 L 4.8744 8.2663 124.0245 52.9062 44.7793 175.2844 319 E 4.6586 8.3309 118.8159 55.8341 32.6248 176.0820 320 N 4.1794 8.7695 119.0882 54.1302 35.6718 173.9000 321 W 4.6943 7.9409 126.5242 55.1379 32.9053 173.3721 322 P 2.9700 0.0000 0.0000 59.6134 32.3968 173.5402 323 P 3.9009 0.0000 0.0000 62.3396 31.6904 176.3682 324 A 4.1020 7.8849 122.7632 52.2304 18.9896 177.2434 325 S 4.5734 7.8388 113.3783 56.3210 66.1538 173.8990 326 I 3.8058 8.1537 122.7908 60.7814 37.2551 176.2445 327 A 4.0934 8.3253 128.6716 52.0147 18.8659 176.6423 328 D 4.6564 8.3209 120.8267 53.9780 42.0621 176.7201 329 E 4.2322 8.4641 118.5463 56.7349 29.6946 176.4490 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 247 P 0.00 4.21 0.00 1.71 1.85 0.00 3.56 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.08 0.00 248 E 8.02 4.16 0.00 1.83 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 2.07 2.26 0.00 249 F 9.04 5.10 0.00 3.02 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 D 8.41 4.88 0.00 2.75 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 251 P 0.00 4.35 0.00 2.22 2.16 0.00 3.66 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.16 0.00 252 I 7.84 3.84 1.91 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 1.46 1.39 0.95 0.00 0.00 253 L 8.26 4.20 0.00 2.05 1.96 1.05 0.39 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 0.00 254 L 7.71 4.74 0.00 1.61 1.70 0.99 0.80 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 0.00 255 R 7.85 4.24 0.00 2.15 1.98 0.00 3.18 0.00 0.00 3.44 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.67 0.00 256 P 0.00 4.76 0.00 2.18 1.86 0.00 3.83 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.28 0.00 257 V 8.40 3.76 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 0.96 0.00 0.00 0.90 0.00 0.00 258 D 8.02 4.44 0.00 2.67 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 0.00 259 D 8.01 4.56 0.00 2.78 2.75 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 0.00 260 L 7.74 4.13 0.00 1.82 1.72 0.92 0.77 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 0.00 261 E 7.86 3.71 0.00 2.12 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 2.25 2.26 0.00 262 L 7.49 4.44 0.00 1.62 1.70 0.91 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 263 T 9.56 4.03 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 1.29 0.00 0.00 264 V 8.46 3.53 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 1.10 0.00 0.00 0.93 0.00 0.00 265 R 7.93 3.86 0.00 1.91 1.90 0.00 3.23 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 1.69 1.72 0.00 266 S 8.10 4.07 0.00 4.04 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 0.00 267 A 7.99 3.94 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 0.00 268 N 8.25 4.42 0.00 2.86 2.88 0.00 0.00 7.14 7.31 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 0.00 269 C 8.36 4.35 0.00 3.10 2.96 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 0.00 270 L 7.74 4.18 0.00 1.84 1.63 0.90 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 *272 A 7.97 4.25 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 273 E 7.56 4.38 0.00 2.21 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 2.46 2.36 0.00 274 A 7.89 3.65 1.41 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 0.00 0.00 0.00 275 I 7.49 4.27 1.86 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.74 0.89 0.00 0.00 276 H 8.60 4.57 0.00 2.91 2.84 0.00 5.56 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 0.00 277 Y 8.10 5.32 0.00 3.40 3.14 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 0.00 278 I 9.06 3.87 2.12 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 1.49 0.90 0.92 0.00 0.00 279 G 8.28 2.67 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 0.00 0.00 0.00 0.00 0.00 0.00 280 D 7.83 4.28 0.00 2.92 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 0.00 281 L 7.68 3.98 0.00 1.74 1.77 0.89 1.03 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 0.00 282 V 7.57 3.93 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 1.10 0.00 0.00 0.81 0.00 0.00 283 Q 7.13 3.76 0.00 2.08 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 6.94 0.00 0.00 0.00 0.00 0.00 2.29 2.07 0.00 284 R 7.23 4.25 0.00 1.82 1.81 0.00 3.47 0.00 0.00 3.06 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.68 0.00 285 T 7.88 4.76 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 1.23 0.00 0.00 286 E 8.50 3.86 0.00 2.06 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 2.37 2.36 0.00 287 V 7.76 3.55 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 0.89 0.00 0.00 0.92 0.00 0.00 288 E 8.05 4.07 0.00 1.99 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 0.00 2.28 2.39 0.00 289 L 7.91 4.16 0.00 1.78 1.70 0.90 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 290 L 7.90 4.22 0.00 1.60 1.68 0.95 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 *292 T 7.24 4.16 4.38 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 1.31 0.00 0.00 293 P 0.00 4.32 0.00 2.06 2.16 0.00 3.76 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 2.03 2.11 0.00 294 N 8.05 4.86 0.00 2.67 2.81 0.00 0.00 6.77 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 0.00 295 L 7.56 4.71 0.00 1.78 1.56 0.96 0.76 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 0.00 296 G 8.63 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 *299 S 7.96 4.37 0.00 3.91 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 0.00 300 L 7.86 4.02 0.00 1.74 1.73 0.91 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 301 T 7.78 4.00 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 0.00 302 E 8.11 4.14 0.00 2.02 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 0.00 2.37 2.40 0.00 303 I 8.11 4.15 1.98 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 1.37 0.70 0.89 0.00 0.00 *305 D 8.07 4.58 0.00 2.63 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 0.00 306 V 7.93 3.76 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 0.86 0.00 0.00 0.97 0.00 0.00 307 L 7.98 3.92 0.00 1.77 1.63 0.91 0.89 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 0.00 308 A 8.25 4.25 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 0.00 309 S 7.88 4.31 0.00 4.06 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 0.00 310 R 6.90 4.47 0.00 1.85 1.93 0.00 3.24 0.00 0.00 3.24 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.70 0.00 311 G 8.31 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 312 L 7.90 4.74 0.00 1.80 1.56 0.92 1.09 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 0.00 313 S 7.82 4.46 0.00 3.94 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 0.00 314 L 8.24 4.19 0.00 1.63 1.82 0.90 0.86 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 0.00 315 G 8.68 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 0.00 0.00 0.00 316 M 8.61 4.25 0.00 1.98 2.04 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.69 2.44 0.00 317 R 8.44 4.40 0.00 1.76 1.82 0.00 3.19 0.00 0.00 3.22 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.64 0.00 318 L 8.27 4.87 0.00 1.57 1.62 0.90 0.50 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 0.00 319 E 8.33 4.66 0.00 1.99 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 2.32 0.00 320 N 8.77 4.18 0.00 2.93 2.90 0.00 0.00 6.88 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 0.00 321 W 7.94 4.69 0.00 3.36 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 0.00 322 P 0.00 2.97 0.00 1.54 1.21 0.00 3.36 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.91 0.00 323 P 0.00 3.90 0.00 1.58 1.72 0.00 2.22 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 1.32 1.52 0.00 324 A 7.88 4.10 1.07 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 0.00 325 S 7.84 4.57 0.00 3.84 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 0.00 326 I 8.15 3.81 1.83 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.49 0.88 0.00 0.00 327 A 8.33 4.09 1.21 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 0.00 0.00 328 D 8.32 4.66 0.00 2.66 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 0.00 329 E 8.46 4.23 0.00 1.94 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 2.23 2.27 0.00 * Residues marked with a * may have inaccurate shift predictions.