NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 247 P 4.2555 0.0000 0.0000 62.1392 32.7699 175.4197 248 E 4.0712 8.2184 120.5604 53.9384 32.0145 174.4811 249 F 5.2541 8.9327 121.8782 55.8948 43.6469 174.8008 250 D 4.8765 8.3348 119.9544 51.1349 41.4082 174.6512 251 P 4.3501 0.0000 0.0000 65.4009 31.3416 177.6242 252 I 3.8206 7.8556 116.6862 63.6054 37.8820 177.3217 253 L 4.1796 8.2345 119.3891 56.6313 41.2681 177.9911 254 L 4.3923 7.7972 118.9467 55.0017 42.9874 176.8549 255 R 4.2012 7.3615 118.7437 55.7393 30.8881 174.6675 256 P 4.7770 0.0000 0.0000 62.3671 32.2599 178.0965 257 V 3.7259 8.3290 114.2056 64.5432 31.4459 178.7353 258 D 4.4576 8.0473 118.0459 56.8729 40.4709 177.6227 259 D 4.5901 7.8738 118.0863 56.0232 40.9223 177.7242 260 L 4.1437 7.8284 118.9082 54.7106 42.2867 176.2215 261 E 3.7261 7.9447 116.8424 57.2720 27.2019 174.3921 262 L 4.4346 7.7400 117.4371 53.9300 43.0866 177.9057 263 T 4.0270 9.1280 111.0935 61.8324 70.4127 175.2979 264 V 3.5276 8.4345 121.8936 66.3580 31.3131 178.4701 265 R 3.8471 7.8714 117.6605 59.5507 30.0725 178.5049 266 S 4.0665 7.9828 114.5599 61.4606 62.6172 176.4521 267 A 3.9696 7.9058 122.2127 55.4900 18.2396 179.1838 268 N 4.4219 8.0829 113.4775 56.5687 38.6228 177.1578 269 C 4.3440 8.1323 117.6597 62.6019 28.4388 176.7569 270 L 4.1041 7.9392 118.4475 55.1486 40.9269 178.8387 *272 A 4.2372 8.0024 123.5618 51.8522 19.2230 178.1484 273 E 4.4411 8.1784 114.4714 55.9085 29.6538 176.2461 274 A 3.4828 7.8967 118.8965 53.3901 15.8882 179.2331 275 I 4.2497 6.8169 119.6231 61.9312 36.2759 175.0280 276 H 4.5670 8.5988 122.0866 56.0339 30.4913 174.5768 277 Y 5.2946 7.9870 115.8079 55.4250 42.7589 176.5372 278 I 3.9111 9.0585 122.7338 64.4014 36.8427 179.2446 279 G 2.8273 8.0217 106.2504 47.3789 0.0000 175.2380 280 D 4.2170 7.8376 120.7385 56.8607 40.9778 178.3803 281 L 3.9275 7.6271 120.2125 58.3771 42.1527 179.4159 282 V 3.8321 7.5646 111.2184 63.5650 31.1756 178.0060 283 Q 4.0092 7.2364 118.1166 56.0957 29.2697 176.5953 284 R 4.2836 7.3232 119.5377 56.0330 31.0652 175.7722 285 T 4.7321 7.9148 110.3927 60.0543 72.1136 175.5773 286 E 3.8661 8.5314 122.4451 59.5868 29.4591 179.2124 287 V 3.5493 7.7018 116.4217 66.0399 31.6590 177.0807 288 E 4.0654 7.7577 117.3685 59.2594 29.5569 178.5354 289 L 4.1534 7.8584 117.9893 57.3964 42.3341 180.5727 290 L 4.2231 7.8405 120.2512 53.5125 40.4055 177.1359 *292 T 4.1476 7.1788 107.7455 60.7137 70.3459 172.8472 293 P 4.0653 0.0000 0.0000 66.3673 31.3001 178.0303 294 N 4.9491 8.0939 110.2736 51.6526 38.5700 175.3170 295 L 4.7056 7.5036 119.1025 54.2064 43.4835 175.6080 296 G 3.8330 8.6421 110.7111 47.1779 0.0000 175.1075 *299 S 4.3894 7.9041 115.8008 58.0373 64.9085 176.0658 300 L 3.9608 8.0166 119.1318 58.2814 41.3944 179.4418 301 T 3.9970 7.7912 113.6023 66.4741 68.6739 175.7851 302 E 4.1328 8.1099 120.6233 59.3353 29.6781 179.6927 303 I 3.7803 7.9998 116.6282 62.2494 36.9352 177.5639 *305 D 4.5289 8.0209 121.7408 54.4908 42.6419 178.1520 306 V 3.6128 8.0942 117.3036 65.8394 31.5986 177.8797 307 L 4.0962 8.1535 118.5530 57.8793 41.5883 179.3275 308 A 4.3065 8.2943 121.6182 54.4272 18.0516 179.3189 309 S 4.3213 7.8462 111.1949 60.3259 63.0970 175.2424 310 R 4.4538 7.7836 120.5892 55.7743 30.4307 176.1246 311 G 3.8678 8.1259 105.0938 46.1018 0.0000 173.7071 312 L 4.7830 7.5611 118.5490 52.7420 44.6019 175.1863 313 S 4.6499 7.9365 113.4055 57.2962 65.8381 173.2613 314 L 4.2945 8.2446 120.7556 54.3632 42.4326 176.3996 315 G 3.9134 8.6601 106.0712 46.9629 0.0000 173.7581 316 M 4.2691 8.5654 120.0875 53.9766 32.9472 175.7644 317 R 4.3681 8.3831 123.6716 55.2515 31.2849 175.3395 318 L 4.8916 8.2794 124.0360 52.9235 44.8301 175.4237 319 E 4.6662 8.5294 119.9416 55.7995 32.3172 175.7623 320 N 4.1536 8.6453 117.4344 54.2724 35.8192 174.0497 321 W 4.6713 7.9175 126.3031 54.9924 33.0080 173.3414 322 P 2.9700 0.0000 0.0000 59.4245 32.4630 173.3069 323 P 3.9214 0.0000 0.0000 62.3524 31.6469 176.4225 324 A 4.0815 7.9019 122.8191 52.2960 18.9374 176.8994 325 S 4.5538 7.8041 113.2902 56.6009 66.2107 173.6183 326 I 3.9258 8.0800 121.7611 60.2962 37.2911 176.3390 327 A 4.0741 8.3422 128.6542 52.0854 18.8364 176.6522 328 D 4.6665 8.3424 120.9011 54.0267 42.0904 176.7099 329 E 4.2544 8.4631 118.5099 56.7169 29.7652 176.3633 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 4.26 0.00 1.70 1.97 0.00 3.50 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 1.94 2.09 0.00 248 E 8.22 4.07 0.00 1.87 1.71 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 2.06 2.25 0.00 249 F 8.93 5.25 0.00 3.04 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 0.00 250 D 8.33 4.88 0.00 2.74 2.61 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 0.00 251 P 0.00 4.35 0.00 2.20 2.17 0.00 3.67 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.25 0.00 252 I 7.86 3.82 1.91 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 1.68 1.39 0.95 0.00 0.00 253 L 8.23 4.18 0.00 2.00 1.89 1.01 0.15 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 0.00 254 L 7.80 4.39 0.00 1.68 1.80 0.83 0.72 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 0.00 255 R 7.36 4.20 0.00 2.12 2.03 0.00 3.23 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 1.71 1.68 0.00 256 P 0.00 4.78 0.00 2.17 1.87 0.00 3.95 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.22 0.00 257 V 8.33 3.73 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 0.91 0.00 0.00 0.88 0.00 0.00 258 D 8.05 4.46 0.00 2.75 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 7.87 4.59 0.00 2.83 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 7.83 4.14 0.00 1.77 1.72 0.92 0.69 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 0.00 261 E 7.94 3.73 0.00 2.16 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 0.00 2.25 2.26 0.00 262 L 7.74 4.43 0.00 1.63 1.61 0.91 0.99 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 0.00 263 T 9.13 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 1.31 0.00 0.00 264 V 8.43 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 1.02 0.00 0.00 0.93 0.00 0.00 265 R 7.87 3.85 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 1.71 0.00 266 S 7.98 4.07 0.00 4.05 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 7.91 3.97 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 0.00 268 N 8.08 4.42 0.00 2.76 2.89 0.00 0.00 7.15 7.18 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 0.00 269 C 8.13 4.34 0.00 3.16 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 0.00 270 L 7.94 4.10 0.00 1.81 1.63 0.90 0.52 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 *272 A 8.00 4.24 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 0.00 273 E 8.18 4.44 0.00 2.09 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 0.00 274 A 7.90 3.48 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6.82 4.25 1.87 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 0.80 0.91 0.00 0.00 276 H 8.60 4.57 0.00 2.95 2.85 0.00 5.56 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 277 Y 7.99 5.29 0.00 3.34 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 3.91 2.12 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.40 0.92 0.00 0.00 279 G 8.02 2.83 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 0.00 280 D 7.84 4.22 0.00 2.94 2.76 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 0.00 281 L 7.63 3.93 0.00 1.76 1.77 0.89 0.78 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 0.00 282 V 7.56 3.83 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 0.85 0.00 0.00 0.86 0.00 0.00 283 Q 7.24 4.01 0.00 1.95 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.93 0.00 0.00 0.00 0.00 0.00 2.32 2.06 0.00 284 R 7.32 4.28 0.00 1.94 1.81 0.00 3.34 0.00 0.00 3.18 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.68 0.00 285 T 7.91 4.73 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 1.19 0.00 0.00 286 E 8.53 3.87 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 2.37 2.36 0.00 287 V 7.70 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 7.76 4.07 0.00 1.98 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 0.00 2.31 2.34 0.00 289 L 7.86 4.15 0.00 1.79 1.70 0.90 0.84 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 7.84 4.22 0.00 1.60 1.68 0.91 0.85 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 *292 T 7.18 4.15 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 1.27 0.00 0.00 293 P 0.00 4.07 0.00 2.05 2.17 0.00 3.71 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.10 0.00 294 N 8.09 4.95 0.00 2.70 2.64 0.00 0.00 6.57 7.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 295 L 7.50 4.71 0.00 1.66 1.61 0.91 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 296 G 8.64 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 7.90 4.39 0.00 3.92 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 8.02 3.96 0.00 1.74 1.73 0.91 0.77 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 0.00 301 T 7.79 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 4.13 0.00 2.02 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 2.37 2.40 0.00 303 I 8.00 3.78 1.99 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 1.51 0.61 0.89 0.00 0.00 *305 D 8.02 4.53 0.00 2.99 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 0.00 306 V 8.09 3.61 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 0.88 0.00 0.00 0.97 0.00 0.00 307 L 8.15 4.10 0.00 1.77 1.73 0.90 0.67 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 0.00 308 A 8.29 4.31 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 7.85 4.32 0.00 4.02 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 310 R 7.78 4.45 0.00 1.77 1.94 0.00 3.23 0.00 0.00 3.24 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.71 0.00 311 G 8.13 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 0.00 312 L 7.56 4.78 0.00 1.84 1.54 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 313 S 7.94 4.65 0.00 3.90 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 0.00 314 L 8.24 4.29 0.00 1.63 1.82 0.90 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 315 G 8.66 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 0.00 316 M 8.57 4.27 0.00 2.01 2.04 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 2.64 2.44 0.00 317 R 8.38 4.37 0.00 1.75 1.82 0.00 3.18 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 1.58 1.64 0.00 318 L 8.28 4.89 0.00 1.55 1.58 0.85 0.52 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 0.00 319 E 8.53 4.67 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 2.25 2.33 0.00 320 N 8.65 4.15 0.00 2.88 2.83 0.00 0.00 6.80 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 7.92 4.67 0.00 3.35 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 1.37 0.91 0.00 3.59 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 1.60 1.69 0.00 323 P 0.00 3.92 0.00 1.60 1.75 0.00 2.29 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 1.35 1.68 0.00 324 A 7.90 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 325 S 7.80 4.55 0.00 3.85 3.67 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 0.00 326 I 8.08 3.93 1.84 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 1.32 0.50 0.89 0.00 0.00 327 A 8.34 4.07 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 8.34 4.67 0.00 2.67 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 4.25 0.00 1.93 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.26 0.00 * Residues marked with a * may have inaccurate shift predictions.