For BMRB entry 25188: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.417 -0.132 RESID 348 (T): CA 62.540 62.540 62.189 0.351 RESID 348 (T): CB 69.602 69.602 69.090 0.512 RESID 350 (K): HA 4.170 4.170 4.186 -0.016 RESID 350 (K): CA 58.474 58.474 58.591 -0.117 RESID 350 (K): CB 32.279 32.279 32.063 0.216 RESID 351 (L): N 120.213 120.213 123.039 -2.826 RESID 351 (L): HA 4.100 4.100 4.188 -0.088 RESID 351 (L): C 177.903 177.903 178.265 -0.362 RESID 351 (L): CA 57.512 57.512 57.459 0.053 RESID 351 (L): CB 41.589 41.589 41.251 0.338 RESID 351 (L): H 8.024 8.024 7.869 0.155 RESID 352 (K): N 116.917 116.917 119.412 -2.495 RESID 352 (K): HA 3.787 3.787 3.994 -0.207 RESID 352 (K): C 179.038 179.038 178.715 0.323 RESID 352 (K): CA 59.975 59.975 58.812 1.163 RESID 352 (K): CB 31.965 31.965 31.640 0.325 RESID 352 (K): H 8.058 8.058 7.785 0.273 RESID 353 (S): N 112.249 112.249 112.838 -0.589 RESID 353 (S): HA 4.260 4.260 4.233 0.027 RESID 353 (S): C 176.897 176.897 176.313 0.584 RESID 353 (S): CA 61.161 61.161 60.878 0.283 RESID 353 (S): CB 63.077 63.077 63.152 -0.075 RESID 353 (S): H 7.844 7.844 7.621 0.223 RESID 354 (V): N 119.186 119.186 116.738 2.448 RESID 354 (V): HA 4.017 4.017 3.982 0.035 RESID 354 (V): C 176.094 176.094 177.284 -1.190 RESID 354 (V): CA 63.999 63.999 64.973 -0.974 RESID 354 (V): CB 31.878 31.878 32.235 -0.357 RESID 354 (V): H 7.685 7.685 7.769 -0.084 RESID 355 (L): N 115.840 115.840 117.400 -1.560 RESID 355 (L): HA 4.037 4.037 4.323 -0.286 RESID 355 (L): C 177.550 177.550 178.215 -0.665 RESID 355 (L): CA 54.949 54.949 56.819 -1.870 RESID 355 (L): CB 41.746 41.746 40.722 1.024 RESID 355 (L): H 7.422 7.422 7.237 0.185 RESID 356 (Q): N 119.443 119.443 115.298 4.145 RESID 356 (Q): HA 3.962 3.962 4.212 -0.250 RESID 356 (Q): C 175.804 175.804 176.968 -1.164 RESID 356 (Q): CA 57.267 57.267 57.602 -0.335 RESID 356 (Q): CB 28.681 28.681 29.043 -0.362 RESID 356 (Q): H 7.068 7.068 7.663 -0.595 RESID 357 (D): N 121.863 121.863 117.557 4.306 RESID 357 (D): HA 4.309 4.309 4.803 -0.494 RESID 357 (D): C 173.997 173.997 175.116 -1.119 RESID 357 (D): CA 55.237 55.237 54.181 1.056 RESID 357 (D): CB 40.328 40.328 43.556 -3.228 RESID 357 (D): H 9.042 9.042 7.883 1.159 RESID 358 (A): N 119.763 119.763 123.974 -4.211 RESID 358 (A): HA 4.611 4.611 4.542 0.069 RESID 358 (A): C 177.500 177.500 176.088 1.412 RESID 358 (A): CA 51.476 51.476 51.846 -0.370 RESID 358 (A): CB 20.108 20.108 19.677 0.431 RESID 358 (A): H 6.955 6.955 8.148 -1.193 RESID 359 (R): N 114.874 114.874 119.459 -4.585 RESID 359 (R): HA 4.623 4.623 4.596 0.027 RESID 359 (R): C 174.269 174.269 175.302 -1.033 RESID 359 (R): CA 54.279 54.279 55.218 -0.939 RESID 359 (R): CB 33.639 33.639 32.043 1.596 RESID 359 (R): H 7.749 7.749 8.259 -0.510 RESID 360 (F): N 119.607 119.607 121.121 -1.514 RESID 360 (F): HA 5.268 5.268 5.399 -0.131 RESID 360 (F): C 174.957 174.957 175.290 -0.333 RESID 360 (F): CA 56.423 56.423 56.759 -0.336 RESID 360 (F): CB 43.358 43.358 41.296 2.062 RESID 360 (F): H 8.975 8.975 8.146 0.829 RESID 361 (F): N 119.346 119.346 120.100 -0.754 RESID 361 (F): HA 4.929 4.929 5.276 -0.347 RESID 361 (F): C 173.329 173.329 174.363 -1.034 RESID 361 (F): CA 56.478 56.478 56.489 -0.011 RESID 361 (F): CB 42.471 42.471 43.260 -0.789 RESID 361 (F): H 9.111 9.111 9.421 -0.310 RESID 362 (L): N 125.607 125.607 125.422 0.185 RESID 362 (L): HA 4.604 4.604 4.648 -0.044 RESID 362 (L): C 174.016 174.016 174.872 -0.856 RESID 362 (L): CA 54.128 54.128 54.699 -0.571 RESID 362 (L): CB 44.265 44.265 43.089 1.176 RESID 362 (L): H 9.005 9.005 9.161 -0.156 RESID 363 (I): N 129.378 129.378 128.436 0.942 RESID 363 (I): HA 4.538 4.538 4.387 0.151 RESID 363 (I): C 175.051 175.051 174.652 0.399 RESID 363 (I): CA 55.741 55.741 58.958 -3.217 RESID 363 (I): CB 37.090 37.090 39.010 -1.920 RESID 363 (I): H 8.980 8.980 8.940 0.040 RESID 364 (K): N 125.419 125.419 125.701 -0.282 RESID 364 (K): HA 5.481 5.481 5.269 0.212 RESID 364 (K): C 173.706 173.706 175.778 -2.072 RESID 364 (K): CA 50.279 50.279 53.443 -3.163 RESID 364 (K): CB 31.234 31.234 36.002 -4.768 RESID 364 (K): H 9.255 9.255 8.563 0.692 RESID 365 (S): N 105.270 105.270 113.940 -8.670 RESID 365 (S): HA 3.830 3.830 4.831 -1.001 RESID 365 (S): C 176.937 176.937 173.801 3.136 RESID 365 (S): CA 53.266 53.266 57.287 -4.021 RESID 365 (S): CB 66.038 66.038 66.756 -0.718 RESID 365 (S): H 6.465 6.465 8.398 -1.933 RESID 366 (N): N 127.222 127.222 121.038 6.184 RESID 366 (N): HA 4.750 4.750 4.665 0.085 RESID 366 (N): CA 54.382 54.382 54.057 0.325 RESID 366 (N): CB 38.115 38.115 38.933 -0.818 RESID 366 (N): H 10.060 10.060 8.983 1.077 RESID 367 (N): N 112.125 112.125 114.818 -2.693 RESID 367 (N): HA 5.078 5.078 4.790 0.288 RESID 367 (N): CA 51.938 51.938 52.063 -0.125 RESID 367 (N): CB 41.274 41.274 40.944 0.330 RESID 367 (N): H 8.180 8.180 7.601 0.579 RESID 368 (H): HA 4.333 4.333 4.478 -0.145 RESID 368 (H): C 178.715 178.715 176.560 2.155 RESID 368 (H): CA 59.472 59.472 59.203 0.269 RESID 368 (H): CB 31.436 31.436 30.107 1.329 RESID 369 (E): N 124.076 124.076 119.331 4.745 RESID 369 (E): HA 4.074 4.074 4.240 -0.166 RESID 369 (E): C 180.139 180.139 178.987 1.152 RESID 369 (E): CA 61.829 61.829 59.502 2.327 RESID 369 (E): CB 28.763 28.763 28.961 -0.198 RESID 369 (E): H 10.248 10.248 9.064 1.184 RESID 370 (N): N 118.192 118.192 118.571 -0.379 RESID 370 (N): HA 5.215 5.215 4.902 0.313 RESID 370 (N): C 178.685 178.685 177.802 0.883 RESID 370 (N): CA 55.950 55.950 56.759 -0.809 RESID 370 (N): CB 37.157 37.157 38.480 -1.323 RESID 370 (N): H 9.055 9.055 7.885 1.170 RESID 371 (V): N 121.762 121.762 120.409 1.353 RESID 371 (V): HA 3.969 3.969 3.776 0.193 RESID 371 (V): C 177.322 177.322 177.456 -0.134 RESID 371 (V): CA 66.705 66.705 67.053 -0.348 RESID 371 (V): CB 30.971 30.971 31.814 -0.843 RESID 371 (V): H 7.195 7.195 7.839 -0.644 RESID 372 (S): N 117.428 117.428 115.628 1.800 RESID 372 (S): HA 4.056 4.056 4.112 -0.056 RESID 372 (S): C 177.806 177.806 176.929 0.877 RESID 372 (S): CA 62.119 62.119 61.440 0.679 RESID 372 (S): CB 62.027 62.027 63.092 -1.065 RESID 372 (S): H 8.386 8.386 8.018 0.368 RESID 373 (L): N 125.046 125.046 122.377 2.669 RESID 373 (L): HA 4.207 4.207 4.144 0.063 RESID 373 (L): C 178.848 178.848 178.003 0.845 RESID 373 (L): CA 58.703 58.703 57.567 1.136 RESID 373 (L): CB 42.351 42.351 42.143 0.208 RESID 373 (L): H 8.475 8.475 8.317 0.158 RESID 374 (A): N 123.286 123.286 121.379 1.907 RESID 374 (A): HA 4.816 4.816 4.580 0.236 RESID 374 (A): C 183.318 183.318 179.607 3.711 RESID 374 (A): CA 56.193 56.193 55.293 0.900 RESID 374 (A): CB 21.213 21.213 19.362 1.851 RESID 374 (A): H 8.740 8.740 8.127 0.613 RESID 375 (K): N 120.307 120.307 117.302 3.005 RESID 375 (K): HA 3.166 3.166 3.637 -0.471 RESID 375 (K): C 177.408 177.408 178.339 -0.931 RESID 375 (K): CA 59.449 59.449 58.442 1.007 RESID 375 (K): CB 32.737 32.737 31.300 1.437 RESID 375 (K): H 8.393 8.393 7.774 0.619 RESID 376 (A): N 121.591 121.591 121.619 -0.028 RESID 376 (A): HA 4.259 4.259 4.155 0.104 RESID 376 (A): C 180.136 180.136 179.120 1.016 RESID 376 (A): CA 54.240 54.240 54.382 -0.142 RESID 376 (A): CB 19.323 19.323 18.409 0.914 RESID 376 (A): H 7.691 7.691 7.639 0.052 RESID 377 (K): N 113.573 113.573 116.241 -2.668 RESID 377 (K): HA 4.497 4.497 4.420 0.077 RESID 377 (K): C 177.469 177.469 177.361 0.108 RESID 377 (K): CA 55.804 55.804 55.497 0.307 RESID 377 (K): CB 34.569 34.569 33.363 1.206 RESID 377 (K): H 8.661 8.661 7.753 0.908 RESID 378 (G): N 110.593 110.593 109.591 1.002 RESID 378 (G): C 174.883 174.883 173.417 1.466 RESID 378 (G): CA 48.078 48.078 46.224 1.853 RESID 378 (G): H 8.507 8.507 8.463 0.044 RESID 379 (V): N 109.376 109.376 111.911 -2.535 RESID 379 (V): HA 5.845 5.845 5.569 0.276 RESID 379 (V): C 174.006 174.006 173.707 0.299 RESID 379 (V): CA 57.896 57.896 59.719 -1.823 RESID 379 (V): CB 37.372 37.372 35.307 2.064 RESID 379 (V): H 7.177 7.177 7.791 -0.614 RESID 380 (W): N 114.912 114.912 120.683 -5.771 RESID 380 (W): HA 5.597 5.597 5.248 0.349 RESID 380 (W): C 173.146 173.146 173.076 0.070 RESID 380 (W): CA 56.650 56.650 56.503 0.147 RESID 380 (W): CB 34.891 34.891 33.923 0.968 RESID 380 (W): H 8.967 8.967 8.963 0.004 RESID 381 (S): N 121.164 121.164 116.712 4.452 RESID 381 (S): C 169.071 169.071 171.902 -2.831 RESID 381 (S): CA 58.171 58.171 56.464 1.707 RESID 381 (S): CB 67.410 67.410 64.163 3.247 RESID 381 (S): H 5.088 5.088 6.513 -1.425 RESID 382 (T): N 118.263 118.263 117.436 0.827 RESID 382 (T): HA 4.808 4.808 4.243 0.565 RESID 382 (T): CA 58.014 58.014 59.944 -1.930 RESID 382 (T): CB 70.265 70.265 70.337 -0.072 RESID 382 (T): H 9.358 9.358 8.324 1.034 RESID 383 (L): N 122.995 122.995 121.164 1.831 RESID 383 (L): HA 4.646 4.646 4.416 0.230 RESID 383 (L): CA 53.693 53.693 54.243 -0.550 RESID 383 (L): CB 40.472 40.472 41.276 -0.804 RESID 383 (L): H 7.922 7.922 8.704 -0.782 RESID 384 (P): HA 4.412 4.412 4.248 0.164 RESID 384 (P): C 179.424 179.424 178.915 0.509 RESID 384 (P): CA 66.970 66.970 65.235 1.735 RESID 384 (P): CB 32.528 32.528 31.927 0.601 RESID 385 (V): N 117.084 117.084 117.943 -0.859 RESID 385 (V): HA 3.764 3.764 3.846 -0.082 RESID 385 (V): C 178.457 178.457 177.124 1.333 RESID 385 (V): CA 66.430 66.430 64.824 1.606 RESID 385 (V): CB 31.373 31.373 31.978 -0.605 RESID 385 (V): H 8.428 8.428 8.104 0.324 RESID 386 (N): N 119.648 119.648 118.695 0.953 RESID 386 (N): HA 4.633 4.633 4.620 0.013 RESID 386 (N): C 176.591 176.591 177.567 -0.976 RESID 386 (N): CA 54.530 54.530 55.382 -0.852 RESID 386 (N): CB 37.895 37.895 38.230 -0.334 RESID 386 (N): H 7.325 7.325 7.920 -0.595 RESID 387 (E): N 125.658 125.658 120.204 5.454 RESID 387 (E): HA 3.854 3.854 4.129 -0.275 RESID 387 (E): C 177.917 177.917 178.315 -0.398 RESID 387 (E): CA 59.232 59.232 59.646 -0.414 RESID 387 (E): CB 29.608 29.608 29.372 0.236 RESID 387 (E): H 8.986 8.986 8.516 0.470 RESID 388 (K): N 116.892 116.892 119.952 -3.060 RESID 388 (K): HA 4.156 4.156 3.989 0.167 RESID 388 (K): C 178.772 178.772 178.452 0.320 RESID 388 (K): CA 59.415 59.415 59.711 -0.296 RESID 388 (K): CB 32.312 32.312 32.222 0.090 RESID 388 (K): H 7.490 7.490 7.672 -0.182 RESID 389 (K): N 118.355 118.355 119.519 -1.164 RESID 389 (K): HA 4.004 4.004 4.046 -0.042 RESID 389 (K): C 179.471 179.471 179.201 0.270 RESID 389 (K): CA 59.629 59.629 59.315 0.314 RESID 389 (K): CB 32.627 32.627 32.390 0.237 RESID 389 (K): H 7.202 7.202 7.403 -0.201 RESID 390 (L): N 120.598 120.598 119.652 0.946 RESID 390 (L): HA 3.529 3.529 3.464 0.065 RESID 390 (L): C 178.770 178.770 178.805 -0.035 RESID 390 (L): CA 57.752 57.752 57.236 0.516 RESID 390 (L): CB 41.326 41.326 41.225 0.101 RESID 390 (L): H 8.476 8.476 8.018 0.458 RESID 391 (N): N 118.795 118.795 118.299 0.496 RESID 391 (N): HA 4.760 4.760 4.456 0.304 RESID 391 (N): C 178.298 178.298 177.997 0.301 RESID 391 (N): CA 56.637 56.637 55.910 0.727 RESID 391 (N): CB 37.921 37.921 38.316 -0.395 RESID 391 (N): H 8.327 8.327 8.009 0.318 RESID 392 (L): N 118.602 118.602 119.974 -1.372 RESID 392 (L): HA 4.065 4.065 4.139 -0.074 RESID 392 (L): CA 57.821 57.821 57.517 0.304 RESID 392 (L): CB 41.588 41.588 41.721 -0.133 RESID 392 (L): H 7.827 7.827 8.176 -0.349 RESID 393 (A): N 122.947 122.947 122.183 0.764 RESID 393 (A): HA 4.077 4.077 4.250 -0.173 RESID 393 (A): C 178.807 178.807 179.321 -0.514 RESID 393 (A): CA 55.075 55.075 54.419 0.656 RESID 393 (A): CB 18.344 18.344 18.486 -0.142 RESID 393 (A): H 8.175 8.175 7.892 0.283 RESID 394 (F): N 118.422 118.422 118.339 0.083 RESID 394 (F): HA 3.943 3.943 4.121 -0.178 RESID 394 (F): C 177.226 177.226 176.269 0.957 RESID 394 (F): CA 61.467 61.467 61.052 0.415 RESID 394 (F): CB 38.916 38.916 39.203 -0.287 RESID 394 (F): H 8.874 8.874 7.569 1.305 RESID 395 (R): N 112.973 112.973 115.853 -2.880 RESID 395 (R): HA 4.084 4.084 3.999 0.085 RESID 395 (R): C 176.872 176.872 177.359 -0.487 RESID 395 (R): CA 57.090 57.090 57.136 -0.046 RESID 395 (R): CB 31.083 31.083 30.533 0.550 RESID 395 (R): H 7.380 7.380 7.667 -0.287 RESID 396 (S): N 112.074 112.074 113.932 -1.858 RESID 396 (S): HA 4.538 4.538 4.357 0.181 RESID 396 (S): C 173.255 173.255 174.787 -1.532 RESID 396 (S): CA 58.687 58.687 59.389 -0.702 RESID 396 (S): CB 64.967 64.967 64.230 0.737 RESID 396 (S): H 7.595 7.595 7.686 -0.091 RESID 397 (A): N 124.284 124.284 123.497 0.787 RESID 397 (A): HA 4.649 4.649 4.553 0.096 RESID 397 (A): C 177.289 177.289 176.486 0.803 RESID 397 (A): CA 50.968 50.968 50.543 0.425 RESID 397 (A): CB 21.302 21.302 21.065 0.237 RESID 397 (A): H 7.836 7.836 7.436 0.400 RESID 398 (R): N 121.621 121.621 119.767 1.854 RESID 398 (R): HA 3.941 3.941 4.032 -0.091 RESID 398 (R): C 176.848 176.848 175.286 1.562 RESID 398 (R): CA 58.279 58.279 58.361 -0.082 RESID 398 (R): CB 30.377 30.377 30.884 -0.506 RESID 398 (R): H 8.762 8.762 8.718 0.044 RESID 399 (S): N 109.404 109.404 109.058 0.346 RESID 399 (S): HA 4.589 4.589 4.593 -0.004 RESID 399 (S): C 171.564 171.564 172.002 -0.438 RESID 399 (S): CA 57.202 57.202 58.492 -1.290 RESID 399 (S): CB 66.275 66.275 66.620 -0.345 RESID 399 (S): H 7.012 7.012 7.734 -0.722 RESID 400 (V): N 126.207 126.207 121.596 4.611 RESID 400 (V): HA 4.497 4.497 4.934 -0.437 RESID 400 (V): C 173.507 173.507 174.411 -0.904 RESID 400 (V): CA 61.262 61.262 61.000 0.262 RESID 400 (V): CB 32.847 32.847 34.816 -1.969 RESID 400 (V): H 9.136 9.136 8.807 0.329 RESID 401 (I): N 128.834 128.834 125.938 2.896 RESID 401 (I): C 173.823 173.823 174.651 -0.828 RESID 401 (I): CA 57.194 57.194 58.562 -1.368 RESID 401 (I): CB 36.857 36.857 39.473 -2.616 RESID 401 (I): H 9.189 9.189 9.090 0.099 RESID 402 (L): N 126.903 126.903 127.306 -0.403 RESID 402 (L): HA 4.837 4.837 4.846 -0.009 RESID 402 (L): CA 52.450 52.450 53.819 -1.369 RESID 402 (L): CB 42.632 42.632 42.481 0.151 RESID 402 (L): H 9.174 9.174 9.092 0.082 RESID 403 (I): N 124.568 124.568 122.829 1.739 RESID 403 (I): HA 4.509 4.509 4.593 -0.084 RESID 403 (I): C 174.651 174.651 175.309 -0.658 RESID 403 (I): CA 60.833 60.833 60.377 0.456 RESID 403 (I): CB 38.998 38.998 38.860 0.138 RESID 403 (I): H 8.860 8.860 9.031 -0.171 RESID 404 (F): N 125.452 125.452 128.225 -2.773 RESID 404 (F): C 178.143 178.143 175.689 2.454 RESID 404 (F): CA 58.793 58.793 58.407 0.386 RESID 404 (F): CB 42.522 42.522 40.385 2.137 RESID 404 (F): H 8.640 8.640 9.392 -0.752 RESID 405 (S): N 114.931 114.931 115.473 -0.542 RESID 405 (S): HA 5.702 5.702 5.736 -0.034 RESID 405 (S): C 174.559 174.559 173.128 1.431 RESID 405 (S): CA 56.143 56.143 56.815 -0.671 RESID 405 (S): CB 63.617 63.617 66.276 -2.659 RESID 405 (S): H 9.301 9.301 8.424 0.877 RESID 406 (V): N 131.645 131.645 125.084 6.561 RESID 406 (V): HA 3.967 3.967 4.794 -0.827 RESID 406 (V): C 177.547 177.547 176.753 0.794 RESID 406 (V): CA 62.888 62.888 60.585 2.303 RESID 406 (V): CB 31.933 31.933 33.509 -1.576 RESID 406 (V): H 9.535 9.535 8.395 1.140 RESID 407 (R): N 131.551 131.551 127.398 4.153 RESID 407 (R): HA 4.298 4.298 3.972 0.326 RESID 407 (R): C 175.157 175.157 177.987 -2.830 RESID 407 (R): CA 58.080 58.080 60.353 -2.273 RESID 407 (R): CB 31.978 31.978 30.353 1.625 RESID 407 (R): H 9.415 9.415 8.590 0.825 RESID 408 (E): N 119.693 119.693 116.580 3.113 RESID 408 (E): HA 4.151 4.151 4.264 -0.113 RESID 408 (E): C 176.444 176.444 177.048 -0.604 RESID 408 (E): CA 59.505 59.505 57.786 1.719 RESID 408 (E): CB 27.638 27.638 29.528 -1.890 RESID 408 (E): H 8.602 8.602 8.326 0.276 RESID 409 (S): N 113.912 113.912 114.884 -0.972 RESID 409 (S): HA 4.358 4.358 4.495 -0.137 RESID 409 (S): C 176.433 176.433 175.801 0.632 RESID 409 (S): CA 59.850 59.850 58.680 1.170 RESID 409 (S): CB 64.913 64.913 63.993 0.920 RESID 409 (S): H 8.158 8.158 7.513 0.645 RESID 410 (G): N 112.529 112.529 109.676 2.853 RESID 410 (G): C 172.734 172.734 173.777 -1.043 RESID 410 (G): CA 46.154 46.154 45.655 0.499 RESID 410 (G): H 9.218 9.218 8.107 1.111 RESID 411 (K): N 116.618 116.618 120.602 -3.984 RESID 411 (K): HA 4.114 4.114 4.348 -0.234 RESID 411 (K): C 174.117 174.117 175.485 -1.368 RESID 411 (K): CA 54.380 54.380 55.526 -1.146 RESID 411 (K): CB 38.631 38.631 34.541 4.090 RESID 411 (K): H 6.855 6.855 7.171 -0.316 RESID 412 (F): N 116.720 116.720 121.459 -4.739 RESID 412 (F): HA 5.437 5.437 5.134 0.303 RESID 412 (F): C 177.851 177.851 177.108 0.743 RESID 412 (F): CA 56.781 56.781 57.871 -1.090 RESID 412 (F): CB 42.335 42.335 39.189 3.146 RESID 412 (F): H 8.632 8.632 8.392 0.240 RESID 413 (Q): N 120.952 120.952 123.471 -2.519 RESID 413 (Q): HA 4.470 4.470 4.652 -0.182 RESID 413 (Q): C 173.679 173.679 176.093 -2.414 RESID 413 (Q): CA 58.552 58.552 56.567 1.985 RESID 413 (Q): CB 28.877 28.877 30.114 -1.237 RESID 413 (Q): H 8.707 8.707 8.966 -0.259 RESID 414 (G): N 102.673 102.673 104.957 -2.284 RESID 414 (G): C 172.030 172.030 171.823 0.207 RESID 414 (G): CA 44.474 44.474 45.469 -0.995 RESID 414 (G): H 7.359 7.359 7.805 -0.446 RESID 415 (F): N 112.044 112.044 115.495 -3.451 RESID 415 (F): HA 5.826 5.826 5.786 0.040 RESID 415 (F): C 173.285 173.285 172.613 0.672 RESID 415 (F): CA 56.479 56.479 54.950 1.529 RESID 415 (F): CB 42.376 42.376 42.308 0.068 RESID 415 (F): H 9.036 9.036 7.570 1.466 RESID 416 (A): N 123.879 123.879 120.832 3.047 RESID 416 (A): HA 4.641 4.641 4.705 -0.064 RESID 416 (A): C 173.540 173.540 174.935 -1.395 RESID 416 (A): CA 50.050 50.050 50.688 -0.638 RESID 416 (A): CB 24.314 24.314 22.159 2.155 RESID 416 (A): H 9.242 9.242 8.926 0.316 RESID 417 (R): N 121.136 121.136 122.546 -1.410 RESID 417 (R): HA 5.186 5.186 4.972 0.214 RESID 417 (R): C 175.969 175.969 175.565 0.404 RESID 417 (R): CA 53.824 53.824 54.757 -0.933 RESID 417 (R): CB 33.132 33.132 32.459 0.673 RESID 417 (R): H 8.884 8.884 8.627 0.257 RESID 418 (L): N 128.327 128.327 127.731 0.596 RESID 418 (L): HA 4.303 4.303 4.230 0.073 RESID 418 (L): C 176.662 176.662 175.579 1.083 RESID 418 (L): CA 56.045 56.045 55.558 0.487 RESID 418 (L): CB 44.154 44.154 41.794 2.360 RESID 418 (L): H 8.977 8.977 8.553 0.424 RESID 419 (S): N 120.522 120.522 121.844 -1.322 RESID 419 (S): HA 4.985 4.985 4.495 0.490 RESID 419 (S): C 173.808 173.808 174.690 -0.882 RESID 419 (S): CA 57.791 57.791 59.856 -2.065 RESID 419 (S): CB 64.487 64.487 63.512 0.975 RESID 419 (S): H 9.082 9.082 8.799 0.283 RESID 420 (S): N 117.374 117.374 113.695 3.679 RESID 420 (S): HA 4.073 4.073 4.188 -0.115 RESID 420 (S): C 170.592 170.592 172.337 -1.745 RESID 420 (S): CA 57.619 57.619 56.810 0.809 RESID 420 (S): CB 67.048 67.048 64.321 2.727 RESID 420 (S): H 7.646 7.646 7.441 0.205 RESID 421 (E): N 113.100 113.100 119.974 -6.874 RESID 421 (E): HA 4.475 4.475 4.263 0.212 RESID 421 (E): C 178.184 178.184 176.951 1.233 RESID 421 (E): CA 55.489 55.489 56.149 -0.660 RESID 421 (E): CB 31.745 31.745 30.573 1.172 RESID 421 (E): H 7.531 7.531 8.127 -0.596 RESID 422 (S): N 120.216 120.216 116.090 4.126 RESID 422 (S): HA 3.321 3.321 4.668 -1.347 RESID 422 (S): C 174.399 174.399 174.575 -0.176 RESID 422 (S): CA 57.971 57.971 59.393 -1.422 RESID 422 (S): CB 61.833 61.833 63.882 -2.049 RESID 422 (S): H 9.304 9.304 8.557 0.747 RESID 423 (H): N 118.768 118.768 122.628 -3.860 RESID 423 (H): HA 4.825 4.825 4.792 0.033 RESID 423 (H): CA 55.067 55.067 55.680 -0.613 RESID 423 (H): CB 32.920 32.920 32.031 0.889 RESID 423 (H): H 8.196 8.196 8.621 -0.425 RESID 424 (H): CA 57.006 57.006 55.315 1.691 RESID 424 (H): CB 32.071 32.071 31.911 0.160 RESID 425 (G): N 109.164 109.164 109.289 -0.125 RESID 425 (G): CA 45.859 45.859 45.055 0.804 RESID 425 (G): H 8.445 8.445 7.800 0.645 RESID 426 (G): N 108.287 108.287 107.051 1.236 RESID 426 (G): CA 44.023 44.023 44.579 -0.556 RESID 426 (G): H 8.280 8.280 7.675 0.605 RESID 427 (S): N 117.704 117.704 117.917 -0.213 RESID 427 (S): HA 4.524 4.524 4.621 -0.097 RESID 427 (S): CA 56.885 56.885 57.165 -0.280 RESID 427 (S): CB 62.560 62.560 63.489 -0.929 RESID 427 (S): H 8.323 8.323 8.269 0.054 RESID 428 (P): HA 4.176 4.176 4.487 -0.311 RESID 428 (P): CA 62.935 62.935 62.328 0.607 RESID 428 (P): CB 31.980 31.980 32.265 -0.285 RESID 429 (I): N 122.475 122.475 119.183 3.292 RESID 429 (I): HA 3.589 3.589 3.944 -0.355 RESID 429 (I): CA 58.257 58.257 60.447 -2.190 RESID 429 (I): CB 36.834 36.834 37.646 -0.812 RESID 429 (I): H 7.971 7.971 8.086 -0.115 RESID 430 (H): N 127.083 127.083 123.435 3.648 RESID 430 (H): HA 4.561 4.561 4.391 0.170 RESID 430 (H): C 174.520 174.520 174.357 0.163 RESID 430 (H): CA 54.317 54.317 55.073 -0.756 RESID 430 (H): CB 27.572 27.572 27.532 0.040 RESID 430 (H): H 8.331 8.331 8.521 -0.190 RESID 431 (W): N 121.510 121.510 123.015 -1.505 RESID 431 (W): HA 4.429 4.429 4.523 -0.094 RESID 431 (W): C 176.822 176.822 176.360 0.462 RESID 431 (W): CA 56.409 56.409 56.708 -0.299 RESID 431 (W): CB 31.328 31.328 29.742 1.586 RESID 431 (W): H 7.281 7.281 7.608 -0.327 RESID 432 (V): N 125.558 125.558 123.859 1.699 RESID 432 (V): HA 3.986 3.986 4.092 -0.106 RESID 432 (V): C 176.994 176.994 175.182 1.812 RESID 432 (V): CA 63.019 63.019 62.280 0.739 RESID 432 (V): CB 31.058 31.058 31.599 -0.541 RESID 432 (V): H 10.111 10.111 8.683 1.428 RESID 433 (L): N 131.040 131.040 129.477 1.563 RESID 433 (L): HA 4.454 4.454 4.449 0.005 RESID 433 (L): CA 52.182 52.182 53.241 -1.059 RESID 433 (L): CB 41.421 41.421 40.894 0.527 RESID 433 (L): H 8.648 8.648 8.160 0.488 RESID 434 (P): HA 4.465 4.465 4.504 -0.039 RESID 434 (P): C 175.318 175.318 176.544 -1.226 RESID 434 (P): CA 61.780 61.780 62.163 -0.383 RESID 434 (P): CB 32.495 32.495 32.191 0.304 RESID 435 (A): N 124.253 124.253 122.935 1.318 RESID 435 (A): HA 4.101 4.101 4.163 -0.062 RESID 435 (A): CA 53.801 53.801 53.516 0.285 RESID 435 (A): CB 17.937 17.937 18.774 -0.837 RESID 435 (A): H 8.430 8.430 8.486 -0.056 RESID 436 (G): N 110.835 110.835 110.217 0.618 RESID 436 (G): C 173.989 173.989 174.515 -0.526 RESID 436 (G): CA 45.132 45.132 45.259 -0.127 RESID 436 (G): H 8.651 8.651 8.544 0.107 RESID 437 (M): N 120.075 120.075 119.833 0.242 RESID 437 (M): HA 4.631 4.631 4.559 0.072 RESID 437 (M): C 174.776 174.776 174.748 0.028 RESID 437 (M): CA 55.293 55.293 55.779 -0.486 RESID 437 (M): CB 34.209 34.209 34.080 0.129 RESID 437 (M): H 7.912 7.912 7.669 0.243 RESID 438 (S): N 116.658 116.658 117.210 -0.552 RESID 438 (S): HA 4.639 4.639 4.696 -0.057 RESID 438 (S): CA 56.132 56.132 57.071 -0.939 RESID 438 (S): CB 65.401 65.401 65.747 -0.346 RESID 438 (S): H 7.761 7.761 8.390 -0.629 RESID 439 (A): N 124.466 124.466 126.787 -2.321 RESID 439 (A): HA 3.895 3.895 4.303 -0.408 RESID 439 (A): CA 54.959 54.959 54.164 0.795 RESID 439 (A): CB 17.885 17.885 18.764 -0.878 RESID 439 (A): H 8.866 8.866 8.838 0.028 RESID 440 (K): HA 4.090 4.090 4.106 -0.016 RESID 440 (K): C 178.368 178.368 177.836 0.532 RESID 440 (K): CA 57.505 57.505 57.791 -0.286 RESID 440 (K): CB 31.982 31.982 31.744 0.238 RESID 441 (M): N 118.750 118.750 114.349 4.401 RESID 441 (M): HA 4.027 4.027 4.448 -0.421 RESID 441 (M): C 174.546 174.546 175.814 -1.268 RESID 441 (M): CA 57.821 57.821 56.487 1.334 RESID 441 (M): CB 32.662 32.662 33.421 -0.759 RESID 441 (M): H 7.576 7.576 7.422 0.154 RESID 442 (L): N 115.410 115.410 117.052 -1.642 RESID 442 (L): HA 4.370 4.370 4.505 -0.135 RESID 442 (L): C 176.962 176.962 177.747 -0.785 RESID 442 (L): CA 52.652 52.652 53.681 -1.029 RESID 442 (L): CB 41.981 41.981 43.866 -1.885 RESID 442 (L): H 6.724 6.724 7.454 -0.730 RESID 443 (G): N 105.176 105.176 104.021 1.155 RESID 443 (G): C 174.610 174.610 175.640 -1.030 RESID 443 (G): CA 46.079 46.079 45.318 0.761 RESID 443 (G): H 7.438 7.438 8.065 -0.627 RESID 444 (G): N 109.055 109.055 110.240 -1.185 RESID 444 (G): CA 44.137 44.137 44.081 0.056 RESID 444 (G): H 8.304 8.304 8.142 0.162 RESID 445 (V): N 125.230 125.230 123.367 1.863 RESID 445 (V): HA 4.364 4.364 3.985 0.379 RESID 445 (V): C 176.063 176.063 175.439 0.624 RESID 445 (V): CA 62.295 62.295 63.917 -1.622 RESID 445 (V): CB 33.835 33.835 31.986 1.849 RESID 445 (V): H 8.420 8.420 7.601 0.819 RESID 446 (F): N 128.288 128.288 124.855 3.433 RESID 446 (F): HA 4.186 4.186 5.092 -0.906 RESID 446 (F): C 175.552 175.552 175.078 0.474 RESID 446 (F): CA 57.493 57.493 54.211 3.282 RESID 446 (F): CB 40.854 40.854 41.195 -0.341 RESID 446 (F): H 9.746 9.746 8.472 1.274 RESID 447 (K): N 121.242 121.242 121.323 -0.081 RESID 447 (K): HA 4.824 4.824 4.710 0.114 RESID 447 (K): C 175.923 175.923 176.728 -0.805 RESID 447 (K): CA 55.854 55.854 56.639 -0.785 RESID 447 (K): CB 32.844 32.844 33.128 -0.284 RESID 447 (K): H 7.908 7.908 9.031 -1.123 RESID 448 (I): N 115.630 115.630 117.617 -1.987 RESID 448 (I): HA 4.969 4.969 5.213 -0.244 RESID 448 (I): C 173.097 173.097 174.508 -1.411 RESID 448 (I): CA 58.813 58.813 58.939 -0.126 RESID 448 (I): CB 41.425 41.425 42.513 -1.088 RESID 448 (I): H 7.946 7.946 8.659 -0.713 RESID 449 (D): N 121.577 121.577 124.720 -3.143 RESID 449 (D): HA 4.996 4.996 5.025 -0.029 RESID 449 (D): C 176.268 176.268 175.010 1.258 RESID 449 (D): CA 51.643 51.643 52.818 -1.175 RESID 449 (D): CB 42.446 42.446 42.008 0.438 RESID 449 (D): H 8.754 8.754 8.735 0.019 RESID 450 (W): N 125.397 125.397 124.964 0.433 RESID 450 (W): HA 3.676 3.676 4.503 -0.827 RESID 450 (W): CA 60.033 60.033 57.802 2.231 RESID 450 (W): CB 28.325 28.325 28.767 -0.442 RESID 450 (W): H 8.797 8.797 8.696 0.101 RESID 451 (I): N 124.531 124.531 124.644 -0.113 RESID 451 (I): HA 4.010 4.010 3.851 0.159 RESID 451 (I): C 175.318 175.318 175.993 -0.675 RESID 451 (I): CA 60.491 60.491 61.545 -1.054 RESID 451 (I): CB 37.701 37.701 37.428 0.273 RESID 451 (I): H 8.273 8.273 7.748 0.525 RESID 452 (C): N 117.664 117.664 116.465 1.199 RESID 452 (C): HA 4.628 4.628 4.715 -0.087 RESID 452 (C): C 174.202 174.202 173.868 0.334 RESID 452 (C): CA 57.840 57.840 57.293 0.547 RESID 452 (C): CB 29.961 29.961 30.953 -0.992 RESID 452 (C): H 7.285 7.285 7.047 0.238 RESID 453 (R): N 128.982 128.982 124.588 4.394 RESID 453 (R): HA 4.416 4.416 4.343 0.073 RESID 453 (R): C 174.678 174.678 176.379 -1.701 RESID 453 (R): CA 55.640 55.640 55.661 -0.021 RESID 453 (R): CB 30.220 30.220 30.365 -0.145 RESID 453 (R): H 10.215 10.215 8.583 1.632 RESID 454 (R): N 120.916 120.916 120.473 0.443 RESID 454 (R): HA 4.356 4.356 4.384 -0.028 RESID 454 (R): C 173.386 173.386 175.249 -1.863 RESID 454 (R): CA 54.518 54.518 55.861 -1.343 RESID 454 (R): CB 31.606 31.606 31.042 0.564 RESID 454 (R): H 7.945 7.945 7.457 0.488 RESID 455 (E): N 112.822 112.822 120.693 -7.871 RESID 455 (E): HA 4.868 4.868 4.985 -0.117 RESID 455 (E): C 176.634 176.634 175.526 1.108 RESID 455 (E): CA 54.720 54.720 55.935 -1.215 RESID 455 (E): CB 32.356 32.356 31.175 1.181 RESID 455 (E): H 7.671 7.671 8.531 -0.860 RESID 456 (L): N 119.458 119.458 121.353 -1.895 RESID 456 (L): HA 4.853 4.853 4.942 -0.089 RESID 456 (L): CA 51.287 51.287 51.871 -0.584 RESID 456 (L): CB 46.628 46.628 44.875 1.753 RESID 456 (L): H 8.453 8.453 9.139 -0.686 RESID 457 (P): HA 4.530 4.530 4.662 -0.132 RESID 457 (P): CA 62.479 62.479 62.237 0.242 RESID 457 (P): CB 32.473 32.473 32.737 -0.264 RESID 458 (F): N 120.576 120.576 121.774 -1.198 RESID 458 (F): CA 55.691 55.691 59.920 -4.229 RESID 458 (F): CB 36.917 36.917 38.563 -1.646 RESID 458 (F): H 8.320 8.320 8.846 -0.526 RESID 459 (T): HA 4.079 4.079 3.963 0.116 RESID 459 (T): C 177.026 177.026 176.103 0.923 RESID 459 (T): CA 64.501 64.501 64.204 0.297 RESID 459 (T): CB 67.918 67.918 68.378 -0.460 RESID 460 (K): N 118.182 118.182 119.140 -0.958 RESID 460 (K): HA 4.454 4.454 4.277 0.177 RESID 460 (K): C 176.118 176.118 176.732 -0.614 RESID 460 (K): CA 56.535 56.535 57.467 -0.932 RESID 460 (K): CB 32.646 32.646 32.737 -0.091 RESID 460 (K): H 7.579 7.579 7.691 -0.112 RESID 461 (S): N 110.236 110.236 111.545 -1.309 RESID 461 (S): HA 4.188 4.188 4.527 -0.339 RESID 461 (S): C 175.657 175.657 175.264 0.393 RESID 461 (S): CA 57.480 57.480 57.542 -0.062 RESID 461 (S): CB 65.325 65.325 62.699 2.626 RESID 461 (S): H 7.909 7.909 7.224 0.685 RESID 462 (A): N 125.683 125.683 125.452 0.231 RESID 462 (A): HA 4.195 4.195 3.178 1.017 RESID 462 (A): C 176.529 176.529 177.908 -1.379 RESID 462 (A): CA 55.042 55.042 53.998 1.044 RESID 462 (A): CB 19.050 19.050 18.266 0.784 RESID 462 (A): H 7.239 7.239 7.288 -0.049 RESID 463 (H): N 113.243 113.243 113.012 0.231 RESID 463 (H): HA 4.528 4.528 4.467 0.061 RESID 463 (H): C 175.092 175.092 175.524 -0.432 RESID 463 (H): CA 56.056 56.056 56.253 -0.197 RESID 463 (H): CB 29.834 29.834 29.292 0.542 RESID 463 (H): H 8.861 8.861 8.303 0.558 RESID 464 (L): N 122.985 122.985 121.259 1.726 RESID 464 (L): HA 4.412 4.412 4.338 0.074 RESID 464 (L): C 175.610 175.610 175.791 -0.181 RESID 464 (L): CA 53.847 53.847 53.992 -0.145 RESID 464 (L): CB 42.179 42.179 42.944 -0.764 RESID 464 (L): H 7.357 7.357 7.241 0.116 RESID 465 (T): N 114.363 114.363 110.727 3.636 RESID 465 (T): HA 4.320 4.320 4.586 -0.266 RESID 465 (T): C 172.534 172.534 172.728 -0.194 RESID 465 (T): CA 58.703 58.703 60.641 -1.938 RESID 465 (T): CB 70.248 70.248 71.852 -1.604 RESID 465 (T): H 8.111 8.111 7.961 0.150 RESID 466 (N): N 116.730 116.730 119.405 -2.675 RESID 466 (N): HA 5.118 5.118 5.057 0.061 RESID 466 (N): CA 48.289 48.289 49.326 -1.037 RESID 466 (N): CB 40.163 40.163 39.609 0.553 RESID 466 (N): H 8.156 8.156 8.318 -0.162 RESID 467 (P): HA 3.151 3.151 3.646 -0.495 RESID 467 (P): C 175.904 175.904 175.990 -0.086 RESID 467 (P): CA 63.989 63.989 63.471 0.518 RESID 467 (P): CB 32.526 32.526 31.916 0.610 RESID 468 (W): N 114.797 114.797 118.379 -3.582 RESID 468 (W): HA 5.066 5.066 4.509 0.557 RESID 468 (W): C 174.991 174.991 175.613 -0.622 RESID 468 (W): CA 54.548 54.548 56.700 -2.151 RESID 468 (W): CB 27.724 27.724 27.748 -0.024 RESID 468 (W): H 7.018 7.018 7.871 -0.853 RESID 469 (N): N 119.414 119.414 116.948 2.466 RESID 469 (N): HA 5.193 5.193 4.783 0.410 RESID 469 (N): C 174.466 174.466 175.896 -1.430 RESID 469 (N): CA 51.313 51.313 52.154 -0.841 RESID 469 (N): CB 37.523 37.523 40.318 -2.795 RESID 469 (N): H 7.746 7.746 7.329 0.417 RESID 470 (E): N 113.846 113.846 120.454 -6.608 RESID 470 (E): HA 3.829 3.829 4.258 -0.429 RESID 470 (E): C 174.775 174.775 175.836 -1.061 RESID 470 (E): CA 57.245 57.245 56.223 1.022 RESID 470 (E): CB 27.522 27.522 27.783 -0.261 RESID 470 (E): H 8.640 8.640 8.776 -0.136 RESID 471 (H): N 108.193 108.193 113.587 -5.394 RESID 471 (H): HA 3.229 3.229 4.262 -1.033 RESID 471 (H): C 174.348 174.348 174.510 -0.162 RESID 471 (H): CA 58.844 58.844 57.804 1.040 RESID 471 (H): CB 27.130 27.130 27.217 -0.087 RESID 471 (H): H 7.338 7.338 7.977 -0.639 RESID 472 (K): N 118.919 118.919 118.959 -0.040 RESID 472 (K): HA 4.452 4.452 4.550 -0.098 RESID 472 (K): CA 55.697 55.697 54.870 0.827 RESID 472 (K): CB 31.936 31.936 32.609 -0.673 RESID 472 (K): H 7.445 7.445 7.997 -0.552 RESID 473 (P): HA 4.478 4.478 4.598 -0.120 RESID 473 (P): CA 63.510 63.510 63.191 0.319 RESID 473 (P): CB 32.465 32.465 32.174 0.291 RESID 474 (V): N 123.919 123.919 118.169 5.750 RESID 474 (V): HA 3.903 3.903 3.852 0.051 RESID 474 (V): C 172.270 172.270 176.496 -4.226 RESID 474 (V): CA 63.669 63.669 65.346 -1.677 RESID 474 (V): CB 32.444 32.444 31.753 0.692 RESID 474 (V): H 8.191 8.191 8.569 -0.378 RESID 475 (K): N 113.288 113.288 117.060 -3.772 RESID 475 (K): HA 3.473 3.473 4.054 -0.581 RESID 475 (K): C 175.108 175.108 176.669 -1.561 RESID 475 (K): CA 57.277 57.277 57.123 0.154 RESID 475 (K): CB 28.773 28.773 32.144 -3.371 RESID 475 (K): H 7.177 7.177 7.885 -0.708 RESID 476 (I): N 121.770 121.770 120.181 1.589 RESID 476 (I): HA 3.707 3.707 3.969 -0.262 RESID 476 (I): C 175.026 175.026 176.029 -1.003 RESID 476 (I): CA 61.678 61.678 61.496 0.182 RESID 476 (I): CB 37.094 37.094 38.013 -0.919 RESID 476 (I): H 8.219 8.219 7.504 0.715 RESID 477 (G): N 113.319 113.319 107.869 5.450 RESID 477 (G): C 172.130 172.130 173.826 -1.696 RESID 477 (G): CA 45.654 45.654 44.334 1.320 RESID 477 (G): H 7.560 7.560 8.309 -0.749 RESID 478 (R): N 123.835 123.835 119.977 3.858 RESID 478 (R): HA 4.394 4.394 4.394 -0.000 RESID 478 (R): C 175.161 175.161 176.569 -1.408 RESID 478 (R): CA 54.102 54.102 54.819 -0.717 RESID 478 (R): CB 31.940 31.940 31.069 0.871 RESID 478 (R): H 8.633 8.633 8.493 0.140 RESID 479 (D): N 118.261 118.261 116.884 1.377 RESID 479 (D): HA 4.117 4.117 4.701 -0.584 RESID 479 (D): C 178.271 178.271 177.568 0.703 RESID 479 (D): CA 56.800 56.800 54.424 2.376 RESID 479 (D): CB 44.009 44.009 40.596 3.413 RESID 479 (D): H 9.024 9.024 8.367 0.657 RESID 480 (G): N 118.424 118.424 109.618 8.806 RESID 480 (G): C 173.823 173.823 174.721 -0.898 RESID 480 (G): CA 45.333 45.333 45.735 -0.402 RESID 480 (G): H 9.769 9.769 9.003 0.766 RESID 481 (Q): N 122.776 122.776 120.605 2.171 RESID 481 (Q): HA 3.951 3.951 4.376 -0.425 RESID 481 (Q): C 174.972 174.972 175.112 -0.140 RESID 481 (Q): CA 56.047 56.047 55.030 1.017 RESID 481 (Q): CB 29.422 29.422 29.768 -0.346 RESID 481 (Q): H 8.226 8.226 7.667 0.559 RESID 482 (E): N 130.376 130.376 126.542 3.834 RESID 482 (E): HA 4.449 4.449 4.033 0.416 RESID 482 (E): C 177.101 177.101 175.793 1.308 RESID 482 (E): CA 56.839 56.839 55.405 1.434 RESID 482 (E): H 9.098 9.098 8.609 0.489 RESID 483 (I): N 126.412 126.412 127.317 -0.905 RESID 483 (I): HA 3.918 3.918 4.275 -0.357 RESID 483 (I): C 173.089 173.089 174.813 -1.724 RESID 483 (I): CA 60.178 60.178 60.120 0.058 RESID 483 (I): CB 39.723 39.723 39.880 -0.157 RESID 483 (I): H 8.444 8.444 8.514 -0.070 RESID 484 (E): N 129.557 129.557 124.267 5.290 RESID 484 (E): HA 1.320 1.320 1.868 -0.548 RESID 484 (E): C 173.486 173.486 177.229 -3.743 RESID 484 (E): CA 57.090 57.090 55.551 1.539 RESID 484 (E): CB 29.351 29.351 30.583 -1.232 RESID 484 (E): H 6.121 6.121 7.828 -1.707 RESID 485 (L): N 123.598 123.598 125.617 -2.019 RESID 485 (L): HA 3.889 3.889 4.240 -0.351 RESID 485 (L): C 178.027 178.027 178.115 -0.088 RESID 485 (L): CA 59.850 59.850 58.727 1.123 RESID 485 (L): CB 43.257 43.257 41.416 1.841 RESID 485 (L): H 5.797 5.797 8.174 -2.377 RESID 486 (E): N 123.325 123.325 116.620 6.705 RESID 486 (E): HA 3.879 3.879 3.987 -0.108 RESID 486 (E): C 178.236 178.236 178.364 -0.128 RESID 486 (E): CA 59.841 59.841 59.023 0.818 RESID 486 (E): CB 28.316 28.316 28.886 -0.570 RESID 486 (E): H 8.935 8.935 8.569 0.366 RESID 487 (C): N 121.625 121.625 119.968 1.657 RESID 487 (C): HA 3.757 3.757 4.024 -0.267 RESID 487 (C): C 175.782 175.782 176.704 -0.922 RESID 487 (C): CA 61.972 61.972 62.337 -0.365 RESID 487 (C): CB 25.537 25.537 27.081 -1.544 RESID 487 (C): H 8.172 8.172 7.487 0.685 RESID 488 (G): N 105.717 105.717 105.561 0.156 RESID 488 (G): C 174.061 174.061 174.498 -0.437 RESID 488 (G): CA 45.594 45.594 46.388 -0.794 RESID 488 (G): H 8.561 8.561 7.930 0.631 RESID 489 (T): N 118.467 118.467 117.710 0.757 RESID 489 (T): HA 3.298 3.298 3.748 -0.450 RESID 489 (T): C 175.097 175.097 176.251 -1.154 RESID 489 (T): CA 67.528 67.528 66.815 0.713 RESID 489 (T): CB 68.747 68.747 68.509 0.238 RESID 489 (T): H 7.586 7.586 6.792 0.794 RESID 490 (Q): N 117.225 117.225 119.700 -2.475 RESID 490 (Q): HA 3.647 3.647 3.944 -0.297 RESID 490 (Q): C 178.779 178.779 178.356 0.423 RESID 490 (Q): CA 58.612 58.612 58.703 -0.091 RESID 490 (Q): CB 28.322 28.322 28.273 0.049 RESID 490 (Q): H 7.846 7.846 7.476 0.370 RESID 491 (L): N 120.185 120.185 118.903 1.282 RESID 491 (L): HA 3.643 3.643 3.818 -0.175 RESID 491 (L): C 178.354 178.354 178.728 -0.374 RESID 491 (L): CA 57.801 57.801 57.679 0.122 RESID 491 (L): CB 41.620 41.620 41.167 0.453 RESID 491 (L): H 8.188 8.188 7.219 0.969 RESID 492 (C): N 115.095 115.095 115.651 -0.556 RESID 492 (C): HA 3.681 3.681 3.867 -0.186 RESID 492 (C): C 177.797 177.797 177.141 0.656 RESID 492 (C): CA 64.202 64.202 62.339 1.863 RESID 492 (C): CB 27.535 27.535 26.444 1.091 RESID 492 (C): H 7.647 7.647 7.314 0.333 RESID 493 (L): N 117.907 117.907 116.355 1.552 RESID 493 (L): HA 4.119 4.119 4.270 -0.151 RESID 493 (L): C 177.479 177.479 177.890 -0.411 RESID 493 (L): CA 56.568 56.568 56.262 0.306 RESID 493 (L): CB 41.404 41.404 41.877 -0.473 RESID 493 (L): H 7.649 7.649 7.157 0.492 RESID 494 (L): N 118.457 118.457 115.279 3.178 RESID 494 (L): HA 4.210 4.210 4.488 -0.278 RESID 494 (L): C 178.155 178.155 177.050 1.105 RESID 494 (L): CA 55.649 55.649 54.557 1.092 RESID 494 (L): CB 43.837 43.837 42.206 1.631 RESID 494 (L): H 7.559 7.559 7.217 0.342 RESID 495 (F): N 117.017 117.017 120.701 -3.684 RESID 495 (F): HA 4.249 4.249 4.510 -0.261 RESID 495 (F): CA 58.019 58.019 57.385 0.634 RESID 495 (F): CB 38.803 38.803 39.027 -0.224 RESID 495 (F): H 7.297 7.297 7.592 -0.295 RESID 496 (P): HA 4.790 4.790 4.748 0.042 RESID 496 (P): CA 60.936 60.936 61.468 -0.532 RESID 496 (P): CB 30.646 30.646 31.613 -0.967 RESID 497 (P): HA 4.487 4.487 4.566 -0.079 RESID 497 (P): C 177.429 177.429 177.231 0.198 RESID 497 (P): CA 62.386 62.386 62.605 -0.219 RESID 497 (P): CB 32.199 32.199 32.446 -0.247 RESID 498 (D): N 122.191 122.191 120.352 1.839 RESID 498 (D): HA 4.560 4.560 4.538 0.022 RESID 498 (D): C 176.583 176.583 177.344 -0.761 RESID 498 (D): CA 55.116 55.116 53.661 1.455 RESID 498 (D): CB 42.236 42.236 39.735 2.501 RESID 498 (D): H 8.708 8.708 8.808 -0.100 RESID 499 (E): N 120.236 120.236 120.128 0.108 RESID 499 (E): HA 4.330 4.330 4.104 0.226 RESID 499 (E): C 176.304 176.304 178.019 -1.715 RESID 499 (E): CA 56.341 56.341 58.257 -1.916 RESID 499 (E): CB 30.082 30.082 28.867 1.215 RESID 499 (E): H 8.590 8.590 8.649 -0.059 RESID 500 (S): N 116.795 116.795 115.895 0.900 RESID 500 (S): HA 4.442 4.442 4.308 0.134 RESID 500 (S): C 174.292 174.292 175.643 -1.351 RESID 500 (S): CA 58.382 58.382 60.144 -1.762 RESID 500 (S): CB 63.744 63.744 63.029 0.716 RESID 500 (S): H 8.297 8.297 8.138 0.159 RESID 501 (I): N 121.975 121.975 120.510 1.465 RESID 501 (I): HA 4.231 4.231 3.970 0.261 RESID 501 (I): C 175.043 175.043 176.136 -1.093 RESID 501 (I): CA 60.977 60.977 62.619 -1.642 RESID 501 (I): CB 38.957 38.957 38.550 0.407 RESID 501 (I): H 8.053 8.053 7.689 0.364 N HA C CA CB H RESID 350 (K): ----- -0.016 ----- -0.117 0.216 ----- RESID 351 (L): -2.826 -0.088 -0.362 0.053 0.338 0.155 RESID 352 (K): -2.495 -0.207 0.323 1.163 0.325 0.273 RESID 353 (S): -0.589 0.027 0.584 0.283 -0.075 0.223 RESID 354 (V): 2.448 0.035 -1.190 -0.974 -0.357 -0.084 RESID 355 (L): -1.560 -0.286 -0.665 -1.870 1.024 0.185 RESID 356 (Q): 4.145 -0.250 -1.164 -0.335 -0.362 -0.595 RESID 357 (D): 4.306 -0.494 -1.119 1.056 -3.228 1.159 RESID 358 (A): -4.211 0.069 1.412 -0.370 0.431 -1.193 RESID 359 (R): -4.585 0.027 -1.033 -0.939 1.596 -0.510 RESID 360 (F): -1.514 -0.131 -0.333 -0.336 2.062 0.829 RESID 361 (F): -0.754 -0.347 -1.034 -0.011 -0.789 -0.310 RESID 362 (L): 0.185 -0.044 -0.856 -0.571 1.176 -0.156 RESID 363 (I): 0.942 0.151 0.399 -3.217 -1.920 0.040 RESID 364 (K): -0.282 0.212 -2.072 -3.163 -4.768 0.692 RESID 365 (S): -8.670 -1.001 3.136 -4.021 -0.718 -1.933 RESID 366 (N): 6.184 0.085 ----- 0.325 -0.818 1.077 RESID 367 (N): -2.693 0.288 ----- -0.125 0.330 0.579 RESID 368 (H): ----- -0.145 2.155 0.269 1.329 ----- RESID 369 (E): 4.745 -0.166 1.152 2.327 -0.198 1.184 RESID 370 (N): -0.379 0.313 0.883 -0.809 -1.323 1.170 RESID 371 (V): 1.353 0.193 -0.134 -0.348 -0.843 -0.644 RESID 372 (S): 1.800 -0.056 0.877 0.679 -1.065 0.368 RESID 373 (L): 2.669 0.063 0.845 1.136 0.208 0.158 RESID 374 (A): 1.907 0.236 3.711 0.900 1.851 0.613 RESID 375 (K): 3.005 -0.471 -0.931 1.007 1.437 0.619 RESID 376 (A): -0.028 0.104 1.016 -0.142 0.914 0.052 RESID 377 (K): -2.668 0.077 0.108 0.307 1.206 0.908 RESID 378 (G): 1.002 ----- 1.466 1.853 ----- 0.044 RESID 379 (V): -2.535 0.276 0.299 -1.823 2.064 -0.614 RESID 380 (W): -5.771 0.349 0.070 0.147 0.968 0.004 RESID 381 (S): 4.452 ----- -2.831 1.707 3.247 -1.425 RESID 382 (T): 0.827 0.565 ----- -1.930 -0.072 1.034 RESID 383 (L): 1.831 0.230 ----- -0.550 -0.804 -0.782 RESID 384 (P): ----- 0.164 0.509 1.735 0.601 ----- RESID 385 (V): -0.859 -0.082 1.333 1.606 -0.605 0.324 RESID 386 (N): 0.953 0.013 -0.976 -0.852 -0.334 -0.595 RESID 387 (E): 5.454 -0.275 -0.398 -0.414 0.236 0.470 RESID 388 (K): -3.060 0.167 0.320 -0.296 0.090 -0.182 RESID 389 (K): -1.164 -0.042 0.270 0.314 0.237 -0.201 RESID 390 (L): 0.946 0.065 -0.035 0.516 0.101 0.458 RESID 391 (N): 0.496 0.304 0.301 0.727 -0.395 0.318 RESID 392 (L): -1.372 -0.074 ----- 0.304 -0.133 -0.349 RESID 393 (A): 0.764 -0.173 -0.514 0.656 -0.142 0.283 RESID 394 (F): 0.083 -0.178 0.957 0.415 -0.287 1.305 RESID 395 (R): -2.880 0.085 -0.487 -0.046 0.550 -0.287 RESID 396 (S): -1.858 0.181 -1.532 -0.702 0.737 -0.091 RESID 397 (A): 0.787 0.096 0.803 0.425 0.237 0.400 RESID 398 (R): 1.854 -0.091 1.562 -0.082 -0.506 0.044 RESID 399 (S): 0.346 -0.004 -0.438 -1.290 -0.345 -0.722 RESID 400 (V): 4.611 -0.437 -0.904 0.262 -1.969 0.329 RESID 401 (I): 2.896 ----- -0.828 -1.368 -2.616 0.099 RESID 402 (L): -0.403 -0.009 ----- -1.369 0.151 0.082 RESID 403 (I): 1.739 -0.084 -0.658 0.456 0.138 -0.171 RESID 404 (F): -2.773 ----- 2.454 0.386 2.137 -0.752 RESID 405 (S): -0.542 -0.034 1.431 -0.671 -2.659 0.877 RESID 406 (V): 6.561 -0.827 0.794 2.303 -1.576 1.140 RESID 407 (R): 4.153 0.326 -2.830 -2.273 1.625 0.825 RESID 408 (E): 3.113 -0.113 -0.604 1.719 -1.890 0.276 RESID 409 (S): -0.972 -0.137 0.632 1.170 0.920 0.645 RESID 410 (G): 2.853 ----- -1.043 0.499 ----- 1.111 RESID 411 (K): -3.984 -0.234 -1.368 -1.146 4.090 -0.316 RESID 412 (F): -4.739 0.303 0.743 -1.090 3.146 0.240 RESID 413 (Q): -2.519 -0.182 -2.414 1.985 -1.237 -0.259 RESID 414 (G): -2.284 ----- 0.207 -0.995 ----- -0.446 RESID 415 (F): -3.451 0.040 0.672 1.529 0.068 1.466 RESID 416 (A): 3.047 -0.064 -1.395 -0.638 2.155 0.316 RESID 417 (R): -1.410 0.214 0.404 -0.933 0.673 0.257 RESID 418 (L): 0.596 0.073 1.083 0.487 2.360 0.424 RESID 419 (S): -1.322 0.490 -0.882 -2.065 0.975 0.283 RESID 420 (S): 3.679 -0.115 -1.745 0.809 2.727 0.205 RESID 421 (E): -6.874 0.212 1.233 -0.660 1.172 -0.596 RESID 422 (S): 4.126 -1.347 -0.176 -1.422 -2.049 0.747 RESID 423 (H): -3.860 0.033 ----- -0.613 0.889 -0.425 RESID 424 (H): ----- ----- ----- 1.691 0.160 ----- RESID 425 (G): -0.125 ----- ----- 0.804 ----- 0.645 RESID 426 (G): 1.236 ----- ----- -0.556 ----- 0.605 RESID 427 (S): -0.213 -0.097 ----- -0.280 -0.929 0.054 RESID 428 (P): ----- -0.311 ----- 0.607 -0.285 ----- RESID 429 (I): 3.292 -0.355 ----- -2.190 -0.812 -0.115 RESID 430 (H): 3.648 0.170 0.163 -0.756 0.040 -0.190 RESID 431 (W): -1.505 -0.094 0.462 -0.299 1.586 -0.327 RESID 432 (V): 1.699 -0.106 1.812 0.739 -0.541 1.428 RESID 433 (L): 1.563 0.005 ----- -1.059 0.527 0.488 RESID 434 (P): ----- -0.039 -1.226 -0.383 0.304 ----- RESID 435 (A): 1.318 -0.062 ----- 0.285 -0.837 -0.056 RESID 436 (G): 0.618 ----- -0.526 -0.127 ----- 0.107 RESID 437 (M): 0.242 0.072 0.028 -0.486 0.129 0.243 RESID 438 (S): -0.552 -0.057 ----- -0.939 -0.346 -0.629 RESID 439 (A): -2.321 -0.408 ----- 0.795 -0.878 0.028 RESID 440 (K): ----- -0.016 0.532 -0.286 0.238 ----- RESID 441 (M): 4.401 -0.421 -1.268 1.334 -0.759 0.154 RESID 442 (L): -1.642 -0.135 -0.785 -1.029 -1.885 -0.730 RESID 443 (G): 1.155 ----- -1.030 0.761 ----- -0.627 RESID 444 (G): -1.185 ----- ----- 0.056 ----- 0.162 RESID 445 (V): 1.863 0.379 0.624 -1.622 1.849 0.819 RESID 446 (F): 3.433 -0.906 0.474 3.282 -0.341 1.274 RESID 447 (K): -0.081 0.114 -0.805 -0.785 -0.284 -1.123 RESID 448 (I): -1.987 -0.244 -1.411 -0.126 -1.088 -0.713 RESID 449 (D): -3.143 -0.029 1.258 -1.175 0.438 0.019 RESID 450 (W): 0.433 -0.827 ----- 2.231 -0.442 0.101 RESID 451 (I): -0.113 0.159 -0.675 -1.054 0.273 0.525 RESID 452 (C): 1.199 -0.087 0.334 0.547 -0.992 0.238 RESID 453 (R): 4.394 0.073 -1.701 -0.021 -0.145 1.632 RESID 454 (R): 0.443 -0.028 -1.863 -1.343 0.564 0.488 RESID 455 (E): -7.871 -0.117 1.108 -1.215 1.181 -0.860 RESID 456 (L): -1.895 -0.089 ----- -0.584 1.753 -0.686 RESID 457 (P): ----- -0.132 ----- 0.242 -0.264 ----- RESID 458 (F): -1.198 ----- ----- -4.229 -1.646 -0.526 RESID 459 (T): ----- 0.116 0.923 0.297 -0.460 ----- RESID 460 (K): -0.958 0.177 -0.614 -0.932 -0.091 -0.112 RESID 461 (S): -1.309 -0.339 0.393 -0.062 2.626 0.685 RESID 462 (A): 0.231 1.017 -1.379 1.044 0.784 -0.049 RESID 463 (H): 0.231 0.061 -0.432 -0.197 0.542 0.558 RESID 464 (L): 1.726 0.074 -0.181 -0.145 -0.764 0.116 RESID 465 (T): 3.636 -0.266 -0.194 -1.938 -1.604 0.150 RESID 466 (N): -2.675 0.061 ----- -1.037 0.553 -0.162 RESID 467 (P): ----- -0.495 -0.086 0.518 0.610 ----- RESID 468 (W): -3.582 0.557 -0.622 -2.151 -0.024 -0.853 RESID 469 (N): 2.466 0.410 -1.430 -0.841 -2.795 0.417 RESID 470 (E): -6.608 -0.429 -1.061 1.022 -0.261 -0.136 RESID 471 (H): -5.394 -1.033 -0.162 1.040 -0.087 -0.639 RESID 472 (K): -0.040 -0.098 ----- 0.827 -0.673 -0.552 RESID 473 (P): ----- -0.120 ----- 0.319 0.291 ----- RESID 474 (V): 5.750 0.051 -4.226 -1.677 0.692 -0.378 RESID 475 (K): -3.772 -0.581 -1.561 0.154 -3.371 -0.708 RESID 476 (I): 1.589 -0.262 -1.003 0.182 -0.919 0.715 RESID 477 (G): 5.450 ----- -1.696 1.320 ----- -0.749 RESID 478 (R): 3.858 -0.000 -1.408 -0.717 0.871 0.140 RESID 479 (D): 1.377 -0.584 0.703 2.376 3.413 0.657 RESID 480 (G): 8.806 ----- -0.898 -0.402 ----- 0.766 RESID 481 (Q): 2.171 -0.425 -0.140 1.017 -0.346 0.559 RESID 482 (E): 3.834 0.416 1.308 1.434 ----- 0.489 RESID 483 (I): -0.905 -0.357 -1.724 0.058 -0.157 -0.070 RESID 484 (E): 5.290 -0.548 -3.743 1.539 -1.232 -1.707 RESID 485 (L): -2.019 -0.351 -0.088 1.123 1.841 -2.377 RESID 486 (E): 6.705 -0.108 -0.128 0.818 -0.570 0.366 RESID 487 (C): 1.657 -0.267 -0.922 -0.365 -1.544 0.685 RESID 488 (G): 0.156 ----- -0.437 -0.794 ----- 0.631 RESID 489 (T): 0.757 -0.450 -1.154 0.713 0.238 0.794 RESID 490 (Q): -2.475 -0.297 0.423 -0.091 0.049 0.370 RESID 491 (L): 1.282 -0.175 -0.374 0.122 0.453 0.969 RESID 492 (C): -0.556 -0.186 0.656 1.863 1.091 0.333 RESID 493 (L): 1.552 -0.151 -0.411 0.306 -0.473 0.492 RESID 494 (L): 3.178 -0.278 1.105 1.092 1.631 0.342 RESID 495 (F): -3.684 -0.261 ----- 0.634 -0.224 -0.295 RESID 496 (P): ----- 0.042 ----- -0.532 -0.967 ----- RESID 497 (P): ----- -0.079 0.198 -0.219 -0.247 ----- RESID 498 (D): 1.839 0.022 -0.761 1.455 2.501 -0.100 RESID 499 (E): 0.108 0.226 -1.715 -1.916 1.215 -0.059 RESID 500 (S): 0.900 0.134 -1.351 -1.762 0.716 0.159 RESID 501 (I): 1.465 0.261 -1.093 -1.642 0.407 0.364 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 139 Average Difference: -0.303 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 157 Average Difference: 0.085 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.248 ppm Count: 124 Average Difference: 0.231 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 153 Average Difference: 0.079 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 141 Average Difference: -0.095 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 139 Average Difference: -0.107 +/- 0.669 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.441 -0.156 RESID 348 (T): CA 62.540 62.540 61.981 0.559 RESID 348 (T): CB 69.602 69.602 69.484 0.118 RESID 350 (K): HA 4.170 4.170 4.159 0.011 RESID 350 (K): CA 58.474 58.474 58.015 0.459 RESID 350 (K): CB 32.279 32.279 31.974 0.305 RESID 351 (L): N 120.213 120.213 122.233 -2.020 RESID 351 (L): HA 4.100 4.100 4.129 -0.029 RESID 351 (L): C 177.903 177.903 178.178 -0.275 RESID 351 (L): CA 57.512 57.512 57.611 -0.098 RESID 351 (L): CB 41.589 41.589 41.319 0.270 RESID 351 (L): H 8.024 8.024 7.729 0.295 RESID 352 (K): N 116.917 116.917 119.453 -2.536 RESID 352 (K): HA 3.787 3.787 3.979 -0.192 RESID 352 (K): C 179.038 179.038 178.759 0.279 RESID 352 (K): CA 59.975 59.975 58.838 1.137 RESID 352 (K): CB 31.965 31.965 31.664 0.301 RESID 352 (K): H 8.058 8.058 7.996 0.062 RESID 353 (S): N 112.249 112.249 113.783 -1.534 RESID 353 (S): HA 4.260 4.260 4.223 0.037 RESID 353 (S): C 176.897 176.897 176.693 0.204 RESID 353 (S): CA 61.161 61.161 61.231 -0.070 RESID 353 (S): CB 63.077 63.077 62.885 0.193 RESID 353 (S): H 7.844 7.844 7.588 0.256 RESID 354 (V): N 119.186 119.186 118.230 0.956 RESID 354 (V): HA 4.017 4.017 3.950 0.067 RESID 354 (V): C 176.094 176.094 176.888 -0.794 RESID 354 (V): CA 63.999 63.999 65.745 -1.746 RESID 354 (V): CB 31.878 31.878 31.749 0.129 RESID 354 (V): H 7.685 7.685 7.868 -0.183 RESID 355 (L): N 115.840 115.840 117.221 -1.381 RESID 355 (L): HA 4.037 4.037 4.314 -0.277 RESID 355 (L): C 177.550 177.550 178.150 -0.600 RESID 355 (L): CA 54.949 54.949 56.793 -1.844 RESID 355 (L): CB 41.746 41.746 40.714 1.032 RESID 355 (L): H 7.422 7.422 7.241 0.181 RESID 356 (Q): N 119.443 119.443 115.317 4.126 RESID 356 (Q): HA 3.962 3.962 4.226 -0.264 RESID 356 (Q): C 175.804 175.804 176.951 -1.147 RESID 356 (Q): CA 57.267 57.267 57.529 -0.262 RESID 356 (Q): CB 28.681 28.681 29.149 -0.468 RESID 356 (Q): H 7.068 7.068 7.655 -0.587 RESID 357 (D): N 121.863 121.863 117.489 4.374 RESID 357 (D): HA 4.309 4.309 4.820 -0.511 RESID 357 (D): C 173.997 173.997 175.201 -1.204 RESID 357 (D): CA 55.237 55.237 54.071 1.166 RESID 357 (D): CB 40.328 40.328 43.440 -3.112 RESID 357 (D): H 9.042 9.042 7.769 1.273 RESID 358 (A): N 119.763 119.763 123.730 -3.967 RESID 358 (A): HA 4.611 4.611 4.500 0.111 RESID 358 (A): C 177.500 177.500 176.182 1.318 RESID 358 (A): CA 51.476 51.476 51.963 -0.487 RESID 358 (A): CB 20.108 20.108 19.829 0.279 RESID 358 (A): H 6.955 6.955 7.971 -1.016 RESID 359 (R): N 114.874 114.874 116.904 -2.030 RESID 359 (R): HA 4.623 4.623 4.687 -0.064 RESID 359 (R): C 174.269 174.269 175.026 -0.757 RESID 359 (R): CA 54.279 54.279 54.801 -0.522 RESID 359 (R): CB 33.639 33.639 33.165 0.474 RESID 359 (R): H 7.749 7.749 8.210 -0.461 RESID 360 (F): N 119.607 119.607 120.619 -1.012 RESID 360 (F): HA 5.268 5.268 5.404 -0.136 RESID 360 (F): C 174.957 174.957 175.336 -0.379 RESID 360 (F): CA 56.423 56.423 56.764 -0.341 RESID 360 (F): CB 43.358 43.358 41.503 1.855 RESID 360 (F): H 8.975 8.975 8.181 0.794 RESID 361 (F): N 119.346 119.346 119.813 -0.467 RESID 361 (F): HA 4.929 4.929 5.274 -0.345 RESID 361 (F): C 173.329 173.329 174.329 -1.000 RESID 361 (F): CA 56.478 56.478 56.600 -0.122 RESID 361 (F): CB 42.471 42.471 43.394 -0.923 RESID 361 (F): H 9.111 9.111 9.390 -0.279 RESID 362 (L): N 125.607 125.607 125.187 0.420 RESID 362 (L): HA 4.604 4.604 4.669 -0.065 RESID 362 (L): C 174.016 174.016 174.881 -0.865 RESID 362 (L): CA 54.128 54.128 54.754 -0.626 RESID 362 (L): CB 44.265 44.265 43.292 0.973 RESID 362 (L): H 9.005 9.005 9.192 -0.187 RESID 363 (I): N 129.378 129.378 128.311 1.067 RESID 363 (I): HA 4.538 4.538 4.410 0.128 RESID 363 (I): C 175.051 175.051 174.454 0.597 RESID 363 (I): CA 55.741 55.741 58.583 -2.842 RESID 363 (I): CB 37.090 37.090 37.811 -0.721 RESID 363 (I): H 8.980 8.980 9.124 -0.144 RESID 364 (K): N 125.419 125.419 126.891 -1.472 RESID 364 (K): HA 5.481 5.481 5.056 0.425 RESID 364 (K): C 173.706 173.706 176.107 -2.401 RESID 364 (K): CA 50.279 50.279 53.885 -3.606 RESID 364 (K): CB 31.234 31.234 34.156 -2.922 RESID 364 (K): H 9.255 9.255 8.612 0.643 RESID 365 (S): N 105.270 105.270 114.373 -9.103 RESID 365 (S): HA 3.830 3.830 4.810 -0.980 RESID 365 (S): C 176.937 176.937 173.835 3.102 RESID 365 (S): CA 53.266 53.266 56.944 -3.678 RESID 365 (S): CB 66.038 66.038 65.581 0.457 RESID 365 (S): H 6.465 6.465 8.321 -1.856 RESID 366 (N): N 127.222 127.222 123.274 3.948 RESID 366 (N): HA 4.750 4.750 4.665 0.085 RESID 366 (N): CA 54.382 54.382 54.069 0.313 RESID 366 (N): CB 38.115 38.115 38.927 -0.812 RESID 366 (N): H 10.060 10.060 8.996 1.064 RESID 367 (N): N 112.125 112.125 115.294 -3.169 RESID 367 (N): HA 5.078 5.078 4.817 0.261 RESID 367 (N): CA 51.938 51.938 52.183 -0.245 RESID 367 (N): CB 41.274 41.274 41.103 0.171 RESID 367 (N): H 8.180 8.180 7.695 0.485 RESID 368 (H): HA 4.333 4.333 4.512 -0.179 RESID 368 (H): C 178.715 178.715 177.244 1.471 RESID 368 (H): CA 59.472 59.472 59.278 0.195 RESID 368 (H): CB 31.436 31.436 30.050 1.386 RESID 369 (E): N 124.076 124.076 120.261 3.815 RESID 369 (E): HA 4.074 4.074 4.205 -0.131 RESID 369 (E): C 180.139 180.139 178.857 1.282 RESID 369 (E): CA 61.829 61.829 60.206 1.623 RESID 369 (E): CB 28.763 28.763 28.898 -0.135 RESID 369 (E): H 10.248 10.248 9.031 1.217 RESID 370 (N): N 118.192 118.192 116.692 1.500 RESID 370 (N): HA 5.215 5.215 4.826 0.389 RESID 370 (N): C 178.685 178.685 177.313 1.372 RESID 370 (N): CA 55.950 55.950 56.950 -1.000 RESID 370 (N): CB 37.157 37.157 38.198 -1.041 RESID 370 (N): H 9.055 9.055 8.170 0.885 RESID 371 (V): N 121.762 121.762 119.924 1.838 RESID 371 (V): HA 3.969 3.969 3.873 0.096 RESID 371 (V): C 177.322 177.322 177.543 -0.221 RESID 371 (V): CA 66.705 66.705 66.136 0.569 RESID 371 (V): CB 30.971 30.971 31.165 -0.193 RESID 371 (V): H 7.195 7.195 8.000 -0.805 RESID 372 (S): N 117.428 117.428 115.879 1.549 RESID 372 (S): HA 4.056 4.056 4.141 -0.085 RESID 372 (S): C 177.806 177.806 177.047 0.759 RESID 372 (S): CA 62.119 62.119 61.516 0.603 RESID 372 (S): CB 62.027 62.027 63.115 -1.088 RESID 372 (S): H 8.386 8.386 8.002 0.384 RESID 373 (L): N 125.046 125.046 122.496 2.550 RESID 373 (L): HA 4.207 4.207 4.167 0.040 RESID 373 (L): C 178.848 178.848 177.904 0.944 RESID 373 (L): CA 58.703 58.703 57.734 0.969 RESID 373 (L): CB 42.351 42.351 41.853 0.498 RESID 373 (L): H 8.475 8.475 8.414 0.061 RESID 374 (A): N 123.286 123.286 121.439 1.847 RESID 374 (A): HA 4.816 4.816 4.587 0.229 RESID 374 (A): C 183.318 183.318 179.682 3.636 RESID 374 (A): CA 56.193 56.193 55.260 0.933 RESID 374 (A): CB 21.213 21.213 19.333 1.880 RESID 374 (A): H 8.740 8.740 8.108 0.632 RESID 375 (K): N 120.307 120.307 117.019 3.288 RESID 375 (K): HA 3.166 3.166 3.636 -0.470 RESID 375 (K): C 177.408 177.408 177.957 -0.549 RESID 375 (K): CA 59.449 59.449 58.398 1.051 RESID 375 (K): CB 32.737 32.737 31.365 1.372 RESID 375 (K): H 8.393 8.393 7.816 0.577 RESID 376 (A): N 121.591 121.591 120.911 0.680 RESID 376 (A): HA 4.259 4.259 4.153 0.106 RESID 376 (A): C 180.136 180.136 179.270 0.866 RESID 376 (A): CA 54.240 54.240 54.221 0.019 RESID 376 (A): CB 19.323 19.323 18.587 0.736 RESID 376 (A): H 7.691 7.691 7.550 0.141 RESID 377 (K): N 113.573 113.573 116.283 -2.710 RESID 377 (K): HA 4.497 4.497 4.422 0.075 RESID 377 (K): C 177.469 177.469 177.386 0.083 RESID 377 (K): CA 55.804 55.804 55.562 0.242 RESID 377 (K): CB 34.569 34.569 33.397 1.172 RESID 377 (K): H 8.661 8.661 7.729 0.932 RESID 378 (G): N 110.593 110.593 109.605 0.988 RESID 378 (G): C 174.883 174.883 173.390 1.493 RESID 378 (G): CA 48.078 48.078 46.149 1.929 RESID 378 (G): H 8.507 8.507 8.465 0.042 RESID 379 (V): N 109.376 109.376 112.096 -2.720 RESID 379 (V): HA 5.845 5.845 5.594 0.251 RESID 379 (V): C 174.006 174.006 173.722 0.284 RESID 379 (V): CA 57.896 57.896 59.664 -1.768 RESID 379 (V): CB 37.372 37.372 35.362 2.010 RESID 379 (V): H 7.177 7.177 7.784 -0.607 RESID 380 (W): N 114.912 114.912 120.821 -5.909 RESID 380 (W): HA 5.597 5.597 5.241 0.356 RESID 380 (W): C 173.146 173.146 173.079 0.067 RESID 380 (W): CA 56.650 56.650 56.509 0.141 RESID 380 (W): CB 34.891 34.891 33.924 0.967 RESID 380 (W): H 8.967 8.967 8.851 0.116 RESID 381 (S): N 121.164 121.164 117.140 4.024 RESID 381 (S): C 169.071 169.071 171.793 -2.722 RESID 381 (S): CA 58.171 58.171 56.255 1.916 RESID 381 (S): CB 67.410 67.410 64.118 3.292 RESID 381 (S): H 5.088 5.088 6.457 -1.369 RESID 382 (T): N 118.263 118.263 117.499 0.764 RESID 382 (T): HA 4.808 4.808 4.258 0.550 RESID 382 (T): CA 58.014 58.014 59.766 -1.752 RESID 382 (T): CB 70.265 70.265 69.676 0.589 RESID 382 (T): H 9.358 9.358 8.518 0.840 RESID 383 (L): N 122.995 122.995 121.003 1.992 RESID 383 (L): HA 4.646 4.646 4.330 0.316 RESID 383 (L): CA 53.693 53.693 54.627 -0.933 RESID 383 (L): CB 40.472 40.472 41.275 -0.803 RESID 383 (L): H 7.922 7.922 8.612 -0.690 RESID 384 (P): HA 4.412 4.412 4.178 0.234 RESID 384 (P): C 179.424 179.424 178.778 0.646 RESID 384 (P): CA 66.970 66.970 65.692 1.278 RESID 384 (P): CB 32.528 32.528 31.754 0.774 RESID 385 (V): N 117.084 117.084 116.742 0.342 RESID 385 (V): HA 3.764 3.764 3.864 -0.100 RESID 385 (V): C 178.457 178.457 177.229 1.228 RESID 385 (V): CA 66.430 66.430 65.094 1.335 RESID 385 (V): CB 31.373 31.373 31.860 -0.487 RESID 385 (V): H 8.428 8.428 8.108 0.320 RESID 386 (N): N 119.648 119.648 118.411 1.237 RESID 386 (N): HA 4.633 4.633 4.589 0.044 RESID 386 (N): C 176.591 176.591 177.610 -1.019 RESID 386 (N): CA 54.530 54.530 55.577 -1.047 RESID 386 (N): CB 37.895 37.895 38.252 -0.357 RESID 386 (N): H 7.325 7.325 7.938 -0.613 RESID 387 (E): N 125.658 125.658 120.343 5.315 RESID 387 (E): HA 3.854 3.854 4.114 -0.260 RESID 387 (E): C 177.917 177.917 178.353 -0.436 RESID 387 (E): CA 59.232 59.232 59.617 -0.386 RESID 387 (E): CB 29.608 29.608 29.393 0.214 RESID 387 (E): H 8.986 8.986 8.594 0.392 RESID 388 (K): N 116.892 116.892 120.053 -3.161 RESID 388 (K): HA 4.156 4.156 3.978 0.178 RESID 388 (K): C 178.772 178.772 178.497 0.275 RESID 388 (K): CA 59.415 59.415 59.750 -0.335 RESID 388 (K): CB 32.312 32.312 32.222 0.090 RESID 388 (K): H 7.490 7.490 7.799 -0.309 RESID 389 (K): N 118.355 118.355 119.552 -1.197 RESID 389 (K): HA 4.004 4.004 4.060 -0.056 RESID 389 (K): C 179.471 179.471 179.184 0.287 RESID 389 (K): CA 59.629 59.629 59.342 0.287 RESID 389 (K): CB 32.627 32.627 32.425 0.202 RESID 389 (K): H 7.202 7.202 7.407 -0.205 RESID 390 (L): N 120.598 120.598 119.642 0.956 RESID 390 (L): HA 3.529 3.529 3.454 0.075 RESID 390 (L): C 178.770 178.770 178.833 -0.063 RESID 390 (L): CA 57.752 57.752 57.218 0.534 RESID 390 (L): CB 41.326 41.326 41.223 0.103 RESID 390 (L): H 8.476 8.476 8.050 0.426 RESID 391 (N): N 118.795 118.795 118.346 0.449 RESID 391 (N): HA 4.760 4.760 4.481 0.279 RESID 391 (N): C 178.298 178.298 177.977 0.321 RESID 391 (N): CA 56.637 56.637 55.907 0.730 RESID 391 (N): CB 37.921 37.921 38.307 -0.386 RESID 391 (N): H 8.327 8.327 8.052 0.275 RESID 392 (L): N 118.602 118.602 120.036 -1.434 RESID 392 (L): HA 4.065 4.065 4.162 -0.097 RESID 392 (L): CA 57.821 57.821 57.554 0.267 RESID 392 (L): CB 41.588 41.588 41.736 -0.148 RESID 392 (L): H 7.827 7.827 8.143 -0.316 RESID 393 (A): N 122.947 122.947 121.369 1.578 RESID 393 (A): HA 4.077 4.077 4.085 -0.008 RESID 393 (A): C 178.807 178.807 178.957 -0.150 RESID 393 (A): CA 55.075 55.075 54.699 0.376 RESID 393 (A): CB 18.344 18.344 18.334 0.010 RESID 393 (A): H 8.175 8.175 8.014 0.161 RESID 394 (F): N 118.422 118.422 118.062 0.360 RESID 394 (F): HA 3.943 3.943 4.128 -0.185 RESID 394 (F): C 177.226 177.226 176.272 0.954 RESID 394 (F): CA 61.467 61.467 60.800 0.667 RESID 394 (F): CB 38.916 38.916 39.180 -0.264 RESID 394 (F): H 8.874 8.874 7.560 1.314 RESID 395 (R): N 112.973 112.973 115.844 -2.871 RESID 395 (R): HA 4.084 4.084 4.114 -0.030 RESID 395 (R): C 176.872 176.872 177.345 -0.473 RESID 395 (R): CA 57.090 57.090 56.824 0.266 RESID 395 (R): CB 31.083 31.083 30.124 0.959 RESID 395 (R): H 7.380 7.380 7.651 -0.271 RESID 396 (S): N 112.074 112.074 113.859 -1.785 RESID 396 (S): HA 4.538 4.538 4.402 0.136 RESID 396 (S): C 173.255 173.255 173.420 -0.165 RESID 396 (S): CA 58.687 58.687 58.811 -0.124 RESID 396 (S): CB 64.967 64.967 63.891 1.076 RESID 396 (S): H 7.595 7.595 7.742 -0.147 RESID 397 (A): N 124.284 124.284 120.813 3.471 RESID 397 (A): HA 4.649 4.649 4.579 0.070 RESID 397 (A): C 177.289 177.289 176.076 1.213 RESID 397 (A): CA 50.968 50.968 50.868 0.099 RESID 397 (A): CB 21.302 21.302 20.785 0.517 RESID 397 (A): H 7.836 7.836 7.147 0.689 RESID 398 (R): N 121.621 121.621 119.846 1.775 RESID 398 (R): HA 3.941 3.941 4.023 -0.082 RESID 398 (R): C 176.848 176.848 175.186 1.662 RESID 398 (R): CA 58.279 58.279 58.426 -0.147 RESID 398 (R): CB 30.377 30.377 30.900 -0.523 RESID 398 (R): H 8.762 8.762 8.580 0.182 RESID 399 (S): N 109.404 109.404 109.096 0.308 RESID 399 (S): HA 4.589 4.589 4.588 0.001 RESID 399 (S): C 171.564 171.564 172.079 -0.515 RESID 399 (S): CA 57.202 57.202 58.355 -1.153 RESID 399 (S): CB 66.275 66.275 66.636 -0.361 RESID 399 (S): H 7.012 7.012 7.771 -0.759 RESID 400 (V): N 126.207 126.207 121.590 4.617 RESID 400 (V): HA 4.497 4.497 4.924 -0.427 RESID 400 (V): C 173.507 173.507 174.456 -0.949 RESID 400 (V): CA 61.262 61.262 61.047 0.215 RESID 400 (V): CB 32.847 32.847 34.467 -1.620 RESID 400 (V): H 9.136 9.136 8.919 0.217 RESID 401 (I): N 128.834 128.834 126.359 2.475 RESID 401 (I): C 173.823 173.823 174.706 -0.883 RESID 401 (I): CA 57.194 57.194 58.927 -1.733 RESID 401 (I): CB 36.857 36.857 39.323 -2.466 RESID 401 (I): H 9.189 9.189 9.139 0.050 RESID 402 (L): N 126.903 126.903 127.675 -0.772 RESID 402 (L): HA 4.837 4.837 4.768 0.069 RESID 402 (L): CA 52.450 52.450 53.974 -1.524 RESID 402 (L): CB 42.632 42.632 42.142 0.491 RESID 402 (L): H 9.174 9.174 9.194 -0.020 RESID 403 (I): N 124.568 124.568 123.049 1.519 RESID 403 (I): HA 4.509 4.509 4.641 -0.132 RESID 403 (I): C 174.651 174.651 175.348 -0.697 RESID 403 (I): CA 60.833 60.833 60.457 0.376 RESID 403 (I): CB 38.998 38.998 38.795 0.203 RESID 403 (I): H 8.860 8.860 9.055 -0.195 RESID 404 (F): N 125.452 125.452 128.042 -2.590 RESID 404 (F): C 178.143 178.143 176.081 2.062 RESID 404 (F): CA 58.793 58.793 57.749 1.044 RESID 404 (F): CB 42.522 42.522 40.759 1.763 RESID 404 (F): H 8.640 8.640 9.453 -0.813 RESID 405 (S): N 114.931 114.931 115.488 -0.557 RESID 405 (S): HA 5.702 5.702 5.130 0.572 RESID 405 (S): C 174.559 174.559 172.640 1.919 RESID 405 (S): CA 56.143 56.143 57.633 -1.490 RESID 405 (S): CB 63.617 63.617 66.279 -2.662 RESID 405 (S): H 9.301 9.301 8.731 0.570 RESID 406 (V): N 131.645 131.645 122.030 9.615 RESID 406 (V): HA 3.967 3.967 4.848 -0.881 RESID 406 (V): C 177.547 177.547 176.808 0.739 RESID 406 (V): CA 62.888 62.888 60.401 2.487 RESID 406 (V): CB 31.933 31.933 33.619 -1.686 RESID 406 (V): H 9.535 9.535 8.037 1.498 RESID 407 (R): N 131.551 131.551 127.106 4.445 RESID 407 (R): HA 4.298 4.298 3.993 0.305 RESID 407 (R): C 175.157 175.157 177.709 -2.552 RESID 407 (R): CA 58.080 58.080 60.296 -2.216 RESID 407 (R): CB 31.978 31.978 30.376 1.602 RESID 407 (R): H 9.415 9.415 8.177 1.238 RESID 408 (E): N 119.693 119.693 117.117 2.576 RESID 408 (E): HA 4.151 4.151 4.274 -0.123 RESID 408 (E): C 176.444 176.444 177.379 -0.935 RESID 408 (E): CA 59.505 59.505 58.021 1.484 RESID 408 (E): CB 27.638 27.638 29.225 -1.587 RESID 408 (E): H 8.602 8.602 8.291 0.311 RESID 409 (S): N 113.912 113.912 114.282 -0.370 RESID 409 (S): HA 4.358 4.358 4.517 -0.159 RESID 409 (S): C 176.433 176.433 175.910 0.523 RESID 409 (S): CA 59.850 59.850 58.904 0.946 RESID 409 (S): CB 64.913 64.913 63.860 1.053 RESID 409 (S): H 8.158 8.158 7.442 0.716 RESID 410 (G): N 112.529 112.529 109.284 3.245 RESID 410 (G): C 172.734 172.734 173.761 -1.027 RESID 410 (G): CA 46.154 46.154 45.688 0.466 RESID 410 (G): H 9.218 9.218 8.271 0.947 RESID 411 (K): N 116.618 116.618 121.555 -4.937 RESID 411 (K): HA 4.114 4.114 4.431 -0.317 RESID 411 (K): C 174.117 174.117 176.650 -2.533 RESID 411 (K): CA 54.380 54.380 55.886 -1.506 RESID 411 (K): CB 38.631 38.631 34.108 4.523 RESID 411 (K): H 6.855 6.855 7.169 -0.314 RESID 412 (F): N 116.720 116.720 123.950 -7.230 RESID 412 (F): HA 5.437 5.437 4.950 0.487 RESID 412 (F): C 177.851 177.851 176.962 0.889 RESID 412 (F): CA 56.781 56.781 58.636 -1.855 RESID 412 (F): CB 42.335 42.335 39.128 3.207 RESID 412 (F): H 8.632 8.632 8.679 -0.047 RESID 413 (Q): N 120.952 120.952 122.356 -1.404 RESID 413 (Q): HA 4.470 4.470 4.664 -0.194 RESID 413 (Q): C 173.679 173.679 176.295 -2.616 RESID 413 (Q): CA 58.552 58.552 56.048 2.504 RESID 413 (Q): CB 28.877 28.877 30.235 -1.358 RESID 413 (Q): H 8.707 8.707 9.220 -0.513 RESID 414 (G): N 102.673 102.673 105.658 -2.985 RESID 414 (G): C 172.030 172.030 171.772 0.258 RESID 414 (G): CA 44.474 44.474 45.651 -1.177 RESID 414 (G): H 7.359 7.359 7.896 -0.537 RESID 415 (F): N 112.044 112.044 115.566 -3.522 RESID 415 (F): HA 5.826 5.826 5.816 0.010 RESID 415 (F): C 173.285 173.285 172.850 0.435 RESID 415 (F): CA 56.479 56.479 54.763 1.716 RESID 415 (F): CB 42.376 42.376 42.301 0.075 RESID 415 (F): H 9.036 9.036 7.625 1.411 RESID 416 (A): N 123.879 123.879 121.038 2.841 RESID 416 (A): HA 4.641 4.641 4.644 -0.003 RESID 416 (A): C 173.540 173.540 174.868 -1.328 RESID 416 (A): CA 50.050 50.050 50.736 -0.686 RESID 416 (A): CB 24.314 24.314 22.178 2.136 RESID 416 (A): H 9.242 9.242 8.963 0.279 RESID 417 (R): N 121.136 121.136 122.156 -1.020 RESID 417 (R): HA 5.186 5.186 5.031 0.155 RESID 417 (R): C 175.969 175.969 175.523 0.446 RESID 417 (R): CA 53.824 53.824 54.746 -0.922 RESID 417 (R): CB 33.132 33.132 32.565 0.567 RESID 417 (R): H 8.884 8.884 8.607 0.277 RESID 418 (L): N 128.327 128.327 127.943 0.384 RESID 418 (L): HA 4.303 4.303 4.286 0.017 RESID 418 (L): C 176.662 176.662 175.637 1.025 RESID 418 (L): CA 56.045 56.045 55.498 0.547 RESID 418 (L): CB 44.154 44.154 42.000 2.154 RESID 418 (L): H 8.977 8.977 8.589 0.388 RESID 419 (S): N 120.522 120.522 122.155 -1.633 RESID 419 (S): HA 4.985 4.985 4.522 0.463 RESID 419 (S): C 173.808 173.808 174.529 -0.721 RESID 419 (S): CA 57.791 57.791 59.817 -2.026 RESID 419 (S): CB 64.487 64.487 63.872 0.615 RESID 419 (S): H 9.082 9.082 8.825 0.257 RESID 420 (S): N 117.374 117.374 113.777 3.597 RESID 420 (S): HA 4.073 4.073 4.247 -0.174 RESID 420 (S): C 170.592 170.592 172.276 -1.684 RESID 420 (S): CA 57.619 57.619 57.148 0.471 RESID 420 (S): CB 67.048 67.048 65.081 1.967 RESID 420 (S): H 7.646 7.646 7.434 0.212 RESID 421 (E): N 113.100 113.100 120.026 -6.926 RESID 421 (E): HA 4.475 4.475 4.197 0.278 RESID 421 (E): C 178.184 178.184 176.889 1.295 RESID 421 (E): CA 55.489 55.489 55.669 -0.180 RESID 421 (E): CB 31.745 31.745 30.630 1.115 RESID 421 (E): H 7.531 7.531 8.205 -0.674 RESID 422 (S): N 120.216 120.216 116.139 4.077 RESID 422 (S): HA 3.321 3.321 4.616 -1.295 RESID 422 (S): C 174.399 174.399 174.645 -0.246 RESID 422 (S): CA 57.971 57.971 59.361 -1.390 RESID 422 (S): CB 61.833 61.833 63.905 -2.072 RESID 422 (S): H 9.304 9.304 8.486 0.818 RESID 423 (H): N 118.768 118.768 122.696 -3.928 RESID 423 (H): HA 4.825 4.825 4.804 0.021 RESID 423 (H): CA 55.067 55.067 55.613 -0.546 RESID 423 (H): CB 32.920 32.920 32.145 0.775 RESID 423 (H): H 8.196 8.196 8.632 -0.436 RESID 424 (H): CA 57.006 57.006 55.677 1.329 RESID 424 (H): CB 32.071 32.071 32.501 -0.430 RESID 425 (G): N 109.164 109.164 109.602 -0.438 RESID 425 (G): CA 45.859 45.859 45.086 0.773 RESID 425 (G): H 8.445 8.445 7.671 0.774 RESID 426 (G): N 108.287 108.287 108.046 0.241 RESID 426 (G): CA 44.023 44.023 44.156 -0.133 RESID 426 (G): H 8.280 8.280 7.560 0.720 RESID 427 (S): N 117.704 117.704 116.652 1.052 RESID 427 (S): HA 4.524 4.524 4.633 -0.109 RESID 427 (S): CA 56.885 56.885 56.227 0.658 RESID 427 (S): CB 62.560 62.560 63.722 -1.162 RESID 427 (S): H 8.323 8.323 8.296 0.027 RESID 428 (P): HA 4.176 4.176 4.543 -0.367 RESID 428 (P): CA 62.935 62.935 62.281 0.654 RESID 428 (P): CB 31.980 31.980 32.328 -0.347 RESID 429 (I): N 122.475 122.475 119.261 3.214 RESID 429 (I): HA 3.589 3.589 3.946 -0.357 RESID 429 (I): CA 58.257 58.257 60.342 -2.084 RESID 429 (I): CB 36.834 36.834 37.675 -0.841 RESID 429 (I): H 7.971 7.971 8.083 -0.112 RESID 430 (H): N 127.083 127.083 123.961 3.122 RESID 430 (H): HA 4.561 4.561 4.398 0.163 RESID 430 (H): C 174.520 174.520 174.368 0.152 RESID 430 (H): CA 54.317 54.317 54.992 -0.675 RESID 430 (H): CB 27.572 27.572 27.524 0.048 RESID 430 (H): H 8.331 8.331 8.533 -0.202 RESID 431 (W): N 121.510 121.510 122.858 -1.348 RESID 431 (W): HA 4.429 4.429 4.506 -0.077 RESID 431 (W): C 176.822 176.822 176.755 0.067 RESID 431 (W): CA 56.409 56.409 56.554 -0.145 RESID 431 (W): CB 31.328 31.328 29.837 1.491 RESID 431 (W): H 7.281 7.281 7.563 -0.282 RESID 432 (V): N 125.558 125.558 124.001 1.557 RESID 432 (V): HA 3.986 3.986 4.086 -0.100 RESID 432 (V): C 176.994 176.994 175.191 1.803 RESID 432 (V): CA 63.019 63.019 62.292 0.727 RESID 432 (V): CB 31.058 31.058 31.615 -0.557 RESID 432 (V): H 10.111 10.111 8.670 1.441 RESID 433 (L): N 131.040 131.040 129.517 1.523 RESID 433 (L): HA 4.454 4.454 4.447 0.007 RESID 433 (L): CA 52.182 52.182 53.248 -1.066 RESID 433 (L): CB 41.421 41.421 40.876 0.545 RESID 433 (L): H 8.648 8.648 8.129 0.519 RESID 434 (P): HA 4.465 4.465 4.503 -0.038 RESID 434 (P): C 175.318 175.318 176.524 -1.206 RESID 434 (P): CA 61.780 61.780 62.175 -0.395 RESID 434 (P): CB 32.495 32.495 32.176 0.319 RESID 435 (A): N 124.253 124.253 123.029 1.224 RESID 435 (A): HA 4.101 4.101 4.153 -0.052 RESID 435 (A): CA 53.801 53.801 53.574 0.227 RESID 435 (A): CB 17.937 17.937 18.767 -0.830 RESID 435 (A): H 8.430 8.430 8.505 -0.075 RESID 436 (G): N 110.835 110.835 110.311 0.524 RESID 436 (G): C 173.989 173.989 174.571 -0.582 RESID 436 (G): CA 45.132 45.132 45.215 -0.083 RESID 436 (G): H 8.651 8.651 8.546 0.105 RESID 437 (M): N 120.075 120.075 119.814 0.261 RESID 437 (M): HA 4.631 4.631 4.583 0.048 RESID 437 (M): C 174.776 174.776 174.785 -0.009 RESID 437 (M): CA 55.293 55.293 55.846 -0.553 RESID 437 (M): CB 34.209 34.209 34.233 -0.024 RESID 437 (M): H 7.912 7.912 7.668 0.244 RESID 438 (S): N 116.658 116.658 117.061 -0.403 RESID 438 (S): HA 4.639 4.639 4.691 -0.052 RESID 438 (S): CA 56.132 56.132 56.691 -0.558 RESID 438 (S): CB 65.401 65.401 65.551 -0.150 RESID 438 (S): H 7.761 7.761 8.491 -0.730 RESID 439 (A): N 124.466 124.466 126.232 -1.766 RESID 439 (A): HA 3.895 3.895 4.281 -0.386 RESID 439 (A): CA 54.959 54.959 54.164 0.795 RESID 439 (A): CB 17.885 17.885 18.788 -0.903 RESID 439 (A): H 8.866 8.866 8.914 -0.048 RESID 440 (K): HA 4.090 4.090 4.117 -0.027 RESID 440 (K): C 178.368 178.368 177.756 0.612 RESID 440 (K): CA 57.505 57.505 57.741 -0.236 RESID 440 (K): CB 31.982 31.982 31.750 0.232 RESID 441 (M): N 118.750 118.750 114.262 4.488 RESID 441 (M): HA 4.027 4.027 4.467 -0.440 RESID 441 (M): C 174.546 174.546 176.059 -1.513 RESID 441 (M): CA 57.821 57.821 56.543 1.278 RESID 441 (M): CB 32.662 32.662 33.586 -0.924 RESID 441 (M): H 7.576 7.576 7.416 0.160 RESID 442 (L): N 115.410 115.410 117.219 -1.809 RESID 442 (L): HA 4.370 4.370 4.471 -0.101 RESID 442 (L): C 176.962 176.962 177.808 -0.846 RESID 442 (L): CA 52.652 52.652 53.794 -1.142 RESID 442 (L): CB 41.981 41.981 43.740 -1.760 RESID 442 (L): H 6.724 6.724 7.453 -0.729 RESID 443 (G): N 105.176 105.176 104.009 1.167 RESID 443 (G): C 174.610 174.610 175.657 -1.047 RESID 443 (G): CA 46.079 46.079 45.340 0.739 RESID 443 (G): H 7.438 7.438 8.058 -0.620 RESID 444 (G): N 109.055 109.055 110.191 -1.136 RESID 444 (G): CA 44.137 44.137 43.948 0.189 RESID 444 (G): H 8.304 8.304 8.198 0.106 RESID 445 (V): N 125.230 125.230 122.975 2.255 RESID 445 (V): HA 4.364 4.364 4.046 0.318 RESID 445 (V): C 176.063 176.063 175.626 0.437 RESID 445 (V): CA 62.295 62.295 63.052 -0.757 RESID 445 (V): CB 33.835 33.835 31.428 2.406 RESID 445 (V): H 8.420 8.420 7.627 0.793 RESID 446 (F): N 128.288 128.288 124.814 3.474 RESID 446 (F): HA 4.186 4.186 5.064 -0.878 RESID 446 (F): C 175.552 175.552 174.808 0.744 RESID 446 (F): CA 57.493 57.493 54.339 3.154 RESID 446 (F): CB 40.854 40.854 41.689 -0.835 RESID 446 (F): H 9.746 9.746 8.514 1.232 RESID 447 (K): N 121.242 121.242 121.407 -0.165 RESID 447 (K): HA 4.824 4.824 4.565 0.259 RESID 447 (K): C 175.923 175.923 176.571 -0.648 RESID 447 (K): CA 55.854 55.854 55.854 -0.000 RESID 447 (K): CB 32.844 32.844 32.528 0.316 RESID 447 (K): H 7.908 7.908 9.025 -1.117 RESID 448 (I): N 115.630 115.630 117.158 -1.528 RESID 448 (I): HA 4.969 4.969 5.222 -0.253 RESID 448 (I): C 173.097 173.097 174.492 -1.395 RESID 448 (I): CA 58.813 58.813 58.702 0.111 RESID 448 (I): CB 41.425 41.425 42.532 -1.107 RESID 448 (I): H 7.946 7.946 8.678 -0.732 RESID 449 (D): N 121.577 121.577 123.393 -1.816 RESID 449 (D): HA 4.996 4.996 4.989 0.007 RESID 449 (D): C 176.268 176.268 174.930 1.338 RESID 449 (D): CA 51.643 51.643 52.200 -0.557 RESID 449 (D): CB 42.446 42.446 42.642 -0.196 RESID 449 (D): H 8.754 8.754 8.639 0.115 RESID 450 (W): N 125.397 125.397 126.864 -1.467 RESID 450 (W): HA 3.676 3.676 4.425 -0.749 RESID 450 (W): CA 60.033 60.033 57.396 2.637 RESID 450 (W): CB 28.325 28.325 28.901 -0.576 RESID 450 (W): H 8.797 8.797 8.866 -0.069 RESID 451 (I): N 124.531 124.531 122.610 1.921 RESID 451 (I): HA 4.010 4.010 3.840 0.170 RESID 451 (I): C 175.318 175.318 175.721 -0.403 RESID 451 (I): CA 60.491 60.491 61.282 -0.791 RESID 451 (I): CB 37.701 37.701 37.601 0.100 RESID 451 (I): H 8.273 8.273 7.791 0.482 RESID 452 (C): N 117.664 117.664 116.416 1.248 RESID 452 (C): HA 4.628 4.628 4.586 0.042 RESID 452 (C): C 174.202 174.202 173.458 0.744 RESID 452 (C): CA 57.840 57.840 57.145 0.695 RESID 452 (C): CB 29.961 29.961 30.234 -0.273 RESID 452 (C): H 7.285 7.285 7.132 0.153 RESID 453 (R): N 128.982 128.982 122.795 6.187 RESID 453 (R): HA 4.416 4.416 4.260 0.156 RESID 453 (R): C 174.678 174.678 176.353 -1.675 RESID 453 (R): CA 55.640 55.640 55.857 -0.217 RESID 453 (R): CB 30.220 30.220 29.902 0.318 RESID 453 (R): H 10.215 10.215 8.709 1.506 RESID 454 (R): N 120.916 120.916 120.606 0.310 RESID 454 (R): HA 4.356 4.356 4.376 -0.020 RESID 454 (R): C 173.386 173.386 175.438 -2.052 RESID 454 (R): CA 54.518 54.518 55.337 -0.819 RESID 454 (R): CB 31.606 31.606 30.778 0.828 RESID 454 (R): H 7.945 7.945 7.462 0.483 RESID 455 (E): N 112.822 112.822 120.746 -7.924 RESID 455 (E): HA 4.868 4.868 4.950 -0.082 RESID 455 (E): C 176.634 176.634 175.543 1.091 RESID 455 (E): CA 54.720 54.720 56.007 -1.287 RESID 455 (E): CB 32.356 32.356 31.122 1.234 RESID 455 (E): H 7.671 7.671 8.542 -0.871 RESID 456 (L): N 119.458 119.458 121.003 -1.545 RESID 456 (L): HA 4.853 4.853 4.907 -0.054 RESID 456 (L): CA 51.287 51.287 51.943 -0.656 RESID 456 (L): CB 46.628 46.628 44.763 1.865 RESID 456 (L): H 8.453 8.453 9.030 -0.577 RESID 457 (P): HA 4.530 4.530 4.433 0.097 RESID 457 (P): CA 62.479 62.479 62.127 0.352 RESID 457 (P): CB 32.473 32.473 32.231 0.242 RESID 458 (F): N 120.576 120.576 118.822 1.754 RESID 458 (F): CA 55.691 55.691 59.181 -3.490 RESID 458 (F): CB 36.917 36.917 37.746 -0.829 RESID 458 (F): H 8.320 8.320 8.205 0.115 RESID 459 (T): HA 4.079 4.079 4.189 -0.110 RESID 459 (T): C 177.026 177.026 175.884 1.142 RESID 459 (T): CA 64.501 64.501 64.985 -0.484 RESID 459 (T): CB 67.918 67.918 68.456 -0.538 RESID 460 (K): N 118.182 118.182 120.259 -2.077 RESID 460 (K): HA 4.454 4.454 4.380 0.074 RESID 460 (K): C 176.118 176.118 176.751 -0.633 RESID 460 (K): CA 56.535 56.535 57.795 -1.260 RESID 460 (K): CB 32.646 32.646 32.964 -0.318 RESID 460 (K): H 7.579 7.579 7.582 -0.003 RESID 461 (S): N 110.236 110.236 112.400 -2.164 RESID 461 (S): HA 4.188 4.188 4.412 -0.224 RESID 461 (S): C 175.657 175.657 175.092 0.565 RESID 461 (S): CA 57.480 57.480 56.773 0.707 RESID 461 (S): CB 65.325 65.325 63.486 1.839 RESID 461 (S): H 7.909 7.909 7.439 0.470 RESID 462 (A): N 125.683 125.683 126.340 -0.657 RESID 462 (A): HA 4.195 4.195 4.058 0.137 RESID 462 (A): C 176.529 176.529 178.107 -1.578 RESID 462 (A): CA 55.042 55.042 54.645 0.397 RESID 462 (A): CB 19.050 19.050 18.699 0.351 RESID 462 (A): H 7.239 7.239 7.562 -0.323 RESID 463 (H): N 113.243 113.243 113.060 0.183 RESID 463 (H): HA 4.528 4.528 4.517 0.011 RESID 463 (H): C 175.092 175.092 175.310 -0.218 RESID 463 (H): CA 56.056 56.056 56.065 -0.009 RESID 463 (H): CB 29.834 29.834 28.974 0.859 RESID 463 (H): H 8.861 8.861 8.241 0.620 RESID 464 (L): N 122.985 122.985 121.130 1.855 RESID 464 (L): HA 4.412 4.412 4.456 -0.044 RESID 464 (L): C 175.610 175.610 176.110 -0.500 RESID 464 (L): CA 53.847 53.847 54.342 -0.495 RESID 464 (L): CB 42.179 42.179 42.827 -0.648 RESID 464 (L): H 7.357 7.357 7.208 0.149 RESID 465 (T): N 114.363 114.363 110.210 4.153 RESID 465 (T): HA 4.320 4.320 4.639 -0.319 RESID 465 (T): C 172.534 172.534 172.773 -0.239 RESID 465 (T): CA 58.703 58.703 60.234 -1.531 RESID 465 (T): CB 70.248 70.248 71.698 -1.450 RESID 465 (T): H 8.111 8.111 7.953 0.158 RESID 466 (N): N 116.730 116.730 118.854 -2.124 RESID 466 (N): HA 5.118 5.118 5.142 -0.024 RESID 466 (N): CA 48.289 48.289 49.330 -1.041 RESID 466 (N): CB 40.163 40.163 40.340 -0.178 RESID 466 (N): H 8.156 8.156 7.954 0.202 RESID 467 (P): HA 3.151 3.151 3.766 -0.615 RESID 467 (P): C 175.904 175.904 176.070 -0.166 RESID 467 (P): CA 63.989 63.989 63.706 0.283 RESID 467 (P): CB 32.526 32.526 32.019 0.507 RESID 468 (W): N 114.797 114.797 118.701 -3.904 RESID 468 (W): HA 5.066 5.066 4.514 0.552 RESID 468 (W): C 174.991 174.991 175.542 -0.551 RESID 468 (W): CA 54.548 54.548 56.667 -2.119 RESID 468 (W): CB 27.724 27.724 27.780 -0.056 RESID 468 (W): H 7.018 7.018 7.934 -0.916 RESID 469 (N): N 119.414 119.414 116.538 2.876 RESID 469 (N): HA 5.193 5.193 4.835 0.358 RESID 469 (N): C 174.466 174.466 175.283 -0.817 RESID 469 (N): CA 51.313 51.313 51.719 -0.406 RESID 469 (N): CB 37.523 37.523 40.641 -3.118 RESID 469 (N): H 7.746 7.746 7.278 0.468 RESID 470 (E): N 113.846 113.846 119.521 -5.675 RESID 470 (E): HA 3.829 3.829 4.210 -0.381 RESID 470 (E): C 174.775 174.775 175.580 -0.805 RESID 470 (E): CA 57.245 57.245 57.046 0.199 RESID 470 (E): CB 27.522 27.522 27.664 -0.142 RESID 470 (E): H 8.640 8.640 8.811 -0.171 RESID 471 (H): N 108.193 108.193 114.184 -5.991 RESID 471 (H): HA 3.229 3.229 4.256 -1.027 RESID 471 (H): C 174.348 174.348 174.511 -0.163 RESID 471 (H): CA 58.844 58.844 57.955 0.889 RESID 471 (H): CB 27.130 27.130 27.520 -0.390 RESID 471 (H): H 7.338 7.338 8.107 -0.769 RESID 472 (K): N 118.919 118.919 119.216 -0.297 RESID 472 (K): HA 4.452 4.452 4.504 -0.052 RESID 472 (K): CA 55.697 55.697 54.953 0.744 RESID 472 (K): CB 31.936 31.936 32.741 -0.805 RESID 472 (K): H 7.445 7.445 7.998 -0.553 RESID 473 (P): HA 4.478 4.478 4.361 0.117 RESID 473 (P): CA 63.510 63.510 63.154 0.356 RESID 473 (P): CB 32.465 32.465 32.170 0.294 RESID 474 (V): N 123.919 123.919 122.632 1.287 RESID 474 (V): HA 3.903 3.903 3.776 0.127 RESID 474 (V): C 172.270 172.270 176.556 -4.286 RESID 474 (V): CA 63.669 63.669 64.499 -0.830 RESID 474 (V): CB 32.444 32.444 31.905 0.539 RESID 474 (V): H 8.191 8.191 8.222 -0.031 RESID 475 (K): N 113.288 113.288 116.756 -3.468 RESID 475 (K): HA 3.473 3.473 4.164 -0.691 RESID 475 (K): C 175.108 175.108 176.760 -1.652 RESID 475 (K): CA 57.277 57.277 57.237 0.040 RESID 475 (K): CB 28.773 28.773 32.388 -3.615 RESID 475 (K): H 7.177 7.177 7.954 -0.777 RESID 476 (I): N 121.770 121.770 120.037 1.733 RESID 476 (I): HA 3.707 3.707 3.950 -0.243 RESID 476 (I): C 175.026 175.026 175.855 -0.829 RESID 476 (I): CA 61.678 61.678 61.894 -0.216 RESID 476 (I): CB 37.094 37.094 38.610 -1.516 RESID 476 (I): H 8.219 8.219 7.689 0.530 RESID 477 (G): N 113.319 113.319 106.552 6.767 RESID 477 (G): C 172.130 172.130 174.180 -2.050 RESID 477 (G): CA 45.654 45.654 44.440 1.214 RESID 477 (G): H 7.560 7.560 8.345 -0.785 RESID 478 (R): N 123.835 123.835 120.436 3.399 RESID 478 (R): HA 4.394 4.394 4.402 -0.008 RESID 478 (R): C 175.161 175.161 176.582 -1.421 RESID 478 (R): CA 54.102 54.102 55.110 -1.008 RESID 478 (R): CB 31.940 31.940 31.198 0.742 RESID 478 (R): H 8.633 8.633 8.392 0.241 RESID 479 (D): N 118.261 118.261 116.991 1.270 RESID 479 (D): HA 4.117 4.117 4.704 -0.587 RESID 479 (D): C 178.271 178.271 177.551 0.720 RESID 479 (D): CA 56.800 56.800 54.469 2.331 RESID 479 (D): CB 44.009 44.009 40.528 3.481 RESID 479 (D): H 9.024 9.024 8.377 0.647 RESID 480 (G): N 118.424 118.424 109.491 8.933 RESID 480 (G): C 173.823 173.823 174.915 -1.092 RESID 480 (G): CA 45.333 45.333 45.795 -0.462 RESID 480 (G): H 9.769 9.769 8.883 0.886 RESID 481 (Q): N 122.776 122.776 120.909 1.867 RESID 481 (Q): HA 3.951 3.951 4.411 -0.460 RESID 481 (Q): C 174.972 174.972 175.038 -0.066 RESID 481 (Q): CA 56.047 56.047 55.293 0.754 RESID 481 (Q): CB 29.422 29.422 29.792 -0.370 RESID 481 (Q): H 8.226 8.226 7.691 0.535 RESID 482 (E): N 130.376 130.376 127.162 3.214 RESID 482 (E): HA 4.449 4.449 4.063 0.386 RESID 482 (E): C 177.101 177.101 175.726 1.375 RESID 482 (E): CA 56.839 56.839 55.239 1.600 RESID 482 (E): H 9.098 9.098 8.626 0.472 RESID 483 (I): N 126.412 126.412 127.607 -1.195 RESID 483 (I): HA 3.918 3.918 4.166 -0.248 RESID 483 (I): C 173.089 173.089 175.176 -2.087 RESID 483 (I): CA 60.178 60.178 60.633 -0.455 RESID 483 (I): CB 39.723 39.723 39.706 0.017 RESID 483 (I): H 8.444 8.444 8.381 0.063 RESID 484 (E): N 129.557 129.557 124.616 4.941 RESID 484 (E): HA 1.320 1.320 1.893 -0.573 RESID 484 (E): C 173.486 173.486 177.237 -3.751 RESID 484 (E): CA 57.090 57.090 55.563 1.527 RESID 484 (E): CB 29.351 29.351 30.573 -1.222 RESID 484 (E): H 6.121 6.121 7.898 -1.777 RESID 485 (L): N 123.598 123.598 125.740 -2.142 RESID 485 (L): HA 3.889 3.889 4.222 -0.333 RESID 485 (L): C 178.027 178.027 177.927 0.100 RESID 485 (L): CA 59.850 59.850 58.887 0.963 RESID 485 (L): CB 43.257 43.257 41.403 1.854 RESID 485 (L): H 5.797 5.797 8.196 -2.399 RESID 486 (E): N 123.325 123.325 116.825 6.500 RESID 486 (E): HA 3.879 3.879 3.991 -0.112 RESID 486 (E): C 178.236 178.236 178.362 -0.126 RESID 486 (E): CA 59.841 59.841 59.031 0.810 RESID 486 (E): CB 28.316 28.316 28.854 -0.537 RESID 486 (E): H 8.935 8.935 8.574 0.361 RESID 487 (C): N 121.625 121.625 119.560 2.065 RESID 487 (C): HA 3.757 3.757 3.922 -0.165 RESID 487 (C): C 175.782 175.782 176.423 -0.641 RESID 487 (C): CA 61.972 61.972 62.860 -0.888 RESID 487 (C): CB 25.537 25.537 26.800 -1.263 RESID 487 (C): H 8.172 8.172 7.688 0.484 RESID 488 (G): N 105.717 105.717 105.560 0.157 RESID 488 (G): C 174.061 174.061 174.501 -0.440 RESID 488 (G): CA 45.594 45.594 46.347 -0.753 RESID 488 (G): H 8.561 8.561 7.908 0.653 RESID 489 (T): N 118.467 118.467 117.726 0.741 RESID 489 (T): HA 3.298 3.298 3.789 -0.491 RESID 489 (T): C 175.097 175.097 176.274 -1.177 RESID 489 (T): CA 67.528 67.528 66.894 0.634 RESID 489 (T): CB 68.747 68.747 68.537 0.210 RESID 489 (T): H 7.586 7.586 6.834 0.752 RESID 490 (Q): N 117.225 117.225 119.683 -2.458 RESID 490 (Q): HA 3.647 3.647 3.947 -0.300 RESID 490 (Q): C 178.779 178.779 178.345 0.434 RESID 490 (Q): CA 58.612 58.612 58.684 -0.073 RESID 490 (Q): CB 28.322 28.322 28.276 0.046 RESID 490 (Q): H 7.846 7.846 7.443 0.403 RESID 491 (L): N 120.185 120.185 119.019 1.166 RESID 491 (L): HA 3.643 3.643 3.867 -0.224 RESID 491 (L): C 178.354 178.354 178.614 -0.260 RESID 491 (L): CA 57.801 57.801 57.495 0.306 RESID 491 (L): CB 41.620 41.620 41.098 0.522 RESID 491 (L): H 8.188 8.188 7.242 0.946 RESID 492 (C): N 115.095 115.095 115.434 -0.339 RESID 492 (C): HA 3.681 3.681 3.850 -0.169 RESID 492 (C): C 177.797 177.797 177.034 0.763 RESID 492 (C): CA 64.202 64.202 62.268 1.934 RESID 492 (C): CB 27.535 27.535 26.402 1.133 RESID 492 (C): H 7.647 7.647 7.398 0.249 RESID 493 (L): N 117.907 117.907 116.304 1.603 RESID 493 (L): HA 4.119 4.119 4.278 -0.159 RESID 493 (L): C 177.479 177.479 177.903 -0.424 RESID 493 (L): CA 56.568 56.568 56.251 0.317 RESID 493 (L): CB 41.404 41.404 41.958 -0.554 RESID 493 (L): H 7.649 7.649 7.153 0.496 RESID 494 (L): N 118.457 118.457 113.829 4.628 RESID 494 (L): HA 4.210 4.210 4.539 -0.329 RESID 494 (L): C 178.155 178.155 176.351 1.804 RESID 494 (L): CA 55.649 55.649 54.115 1.534 RESID 494 (L): CB 43.837 43.837 42.117 1.720 RESID 494 (L): H 7.559 7.559 7.230 0.329 RESID 495 (F): N 117.017 117.017 120.943 -3.926 RESID 495 (F): HA 4.249 4.249 4.527 -0.278 RESID 495 (F): CA 58.019 58.019 57.863 0.156 RESID 495 (F): CB 38.803 38.803 38.980 -0.177 RESID 495 (F): H 7.297 7.297 7.594 -0.297 RESID 496 (P): HA 4.790 4.790 4.803 -0.013 RESID 496 (P): CA 60.936 60.936 61.582 -0.646 RESID 496 (P): CB 30.646 30.646 31.707 -1.061 RESID 497 (P): HA 4.487 4.487 4.570 -0.083 RESID 497 (P): C 177.429 177.429 177.152 0.277 RESID 497 (P): CA 62.386 62.386 62.670 -0.284 RESID 497 (P): CB 32.199 32.199 32.655 -0.456 RESID 498 (D): N 122.191 122.191 120.083 2.108 RESID 498 (D): HA 4.560 4.560 4.477 0.083 RESID 498 (D): C 176.583 176.583 177.488 -0.905 RESID 498 (D): CA 55.116 55.116 54.385 0.731 RESID 498 (D): CB 42.236 42.236 39.888 2.348 RESID 498 (D): H 8.708 8.708 8.816 -0.108 RESID 499 (E): N 120.236 120.236 119.879 0.357 RESID 499 (E): HA 4.330 4.330 4.189 0.141 RESID 499 (E): C 176.304 176.304 178.430 -2.126 RESID 499 (E): CA 56.341 56.341 58.464 -2.123 RESID 499 (E): CB 30.082 30.082 28.742 1.339 RESID 499 (E): H 8.590 8.590 8.733 -0.143 RESID 500 (S): N 116.795 116.795 115.513 1.282 RESID 500 (S): HA 4.442 4.442 4.359 0.083 RESID 500 (S): C 174.292 174.292 175.413 -1.121 RESID 500 (S): CA 58.382 58.382 60.448 -2.066 RESID 500 (S): CB 63.744 63.744 62.851 0.893 RESID 500 (S): H 8.297 8.297 7.904 0.393 RESID 501 (I): N 121.975 121.975 121.145 0.830 RESID 501 (I): HA 4.231 4.231 3.930 0.301 RESID 501 (I): C 175.043 175.043 176.570 -1.527 RESID 501 (I): CA 60.977 60.977 62.527 -1.550 RESID 501 (I): CB 38.957 38.957 38.315 0.642 RESID 501 (I): H 8.053 8.053 7.596 0.457 N HA C CA CB H RESID 350 (K): ----- 0.011 ----- 0.459 0.305 ----- RESID 351 (L): -2.020 -0.029 -0.275 -0.098 0.270 0.295 RESID 352 (K): -2.536 -0.192 0.279 1.137 0.301 0.062 RESID 353 (S): -1.534 0.037 0.204 -0.070 0.193 0.256 RESID 354 (V): 0.956 0.067 -0.794 -1.746 0.129 -0.183 RESID 355 (L): -1.381 -0.277 -0.600 -1.844 1.032 0.181 RESID 356 (Q): 4.126 -0.264 -1.147 -0.262 -0.468 -0.587 RESID 357 (D): 4.374 -0.511 -1.204 1.166 -3.112 1.273 RESID 358 (A): -3.967 0.111 1.318 -0.487 0.279 -1.016 RESID 359 (R): -2.030 -0.064 -0.757 -0.522 0.474 -0.461 RESID 360 (F): -1.012 -0.136 -0.379 -0.341 1.855 0.794 RESID 361 (F): -0.467 -0.345 -1.000 -0.122 -0.923 -0.279 RESID 362 (L): 0.420 -0.065 -0.865 -0.626 0.973 -0.187 RESID 363 (I): 1.067 0.128 0.597 -2.842 -0.721 -0.144 RESID 364 (K): -1.472 0.425 -2.401 -3.606 -2.922 0.643 RESID 365 (S): -9.103 -0.980 3.102 -3.678 0.457 -1.856 RESID 366 (N): 3.948 0.085 ----- 0.313 -0.812 1.064 RESID 367 (N): -3.169 0.261 ----- -0.245 0.171 0.485 RESID 368 (H): ----- -0.179 1.471 0.195 1.386 ----- RESID 369 (E): 3.815 -0.131 1.282 1.623 -0.135 1.217 RESID 370 (N): 1.500 0.389 1.372 -1.000 -1.041 0.885 RESID 371 (V): 1.838 0.096 -0.221 0.569 -0.193 -0.805 RESID 372 (S): 1.549 -0.085 0.759 0.603 -1.088 0.384 RESID 373 (L): 2.550 0.040 0.944 0.969 0.498 0.061 RESID 374 (A): 1.847 0.229 3.636 0.933 1.880 0.632 RESID 375 (K): 3.288 -0.470 -0.549 1.051 1.372 0.577 RESID 376 (A): 0.680 0.106 0.866 0.019 0.736 0.141 RESID 377 (K): -2.710 0.075 0.083 0.242 1.172 0.932 RESID 378 (G): 0.988 ----- 1.493 1.929 ----- 0.042 RESID 379 (V): -2.720 0.251 0.284 -1.768 2.010 -0.607 RESID 380 (W): -5.909 0.356 0.067 0.141 0.967 0.116 RESID 381 (S): 4.024 ----- -2.722 1.916 3.292 -1.369 RESID 382 (T): 0.764 0.550 ----- -1.752 0.589 0.840 RESID 383 (L): 1.992 0.316 ----- -0.933 -0.803 -0.690 RESID 384 (P): ----- 0.234 0.646 1.278 0.774 ----- RESID 385 (V): 0.342 -0.100 1.228 1.335 -0.487 0.320 RESID 386 (N): 1.237 0.044 -1.019 -1.047 -0.357 -0.613 RESID 387 (E): 5.315 -0.260 -0.436 -0.386 0.214 0.392 RESID 388 (K): -3.161 0.178 0.275 -0.335 0.090 -0.309 RESID 389 (K): -1.197 -0.056 0.287 0.287 0.202 -0.205 RESID 390 (L): 0.956 0.075 -0.063 0.534 0.103 0.426 RESID 391 (N): 0.449 0.279 0.321 0.730 -0.386 0.275 RESID 392 (L): -1.434 -0.097 ----- 0.267 -0.148 -0.316 RESID 393 (A): 1.578 -0.008 -0.150 0.376 0.010 0.161 RESID 394 (F): 0.360 -0.185 0.954 0.667 -0.264 1.314 RESID 395 (R): -2.871 -0.030 -0.473 0.266 0.959 -0.271 RESID 396 (S): -1.785 0.136 -0.165 -0.124 1.076 -0.147 RESID 397 (A): 3.471 0.070 1.213 0.099 0.517 0.689 RESID 398 (R): 1.775 -0.082 1.662 -0.147 -0.523 0.182 RESID 399 (S): 0.308 0.001 -0.515 -1.153 -0.361 -0.759 RESID 400 (V): 4.617 -0.427 -0.949 0.215 -1.620 0.217 RESID 401 (I): 2.475 ----- -0.883 -1.733 -2.466 0.050 RESID 402 (L): -0.772 0.069 ----- -1.524 0.491 -0.020 RESID 403 (I): 1.519 -0.132 -0.697 0.376 0.203 -0.195 RESID 404 (F): -2.590 ----- 2.062 1.044 1.763 -0.813 RESID 405 (S): -0.557 0.572 1.919 -1.490 -2.662 0.570 RESID 406 (V): 9.615 -0.881 0.739 2.487 -1.686 1.498 RESID 407 (R): 4.445 0.305 -2.552 -2.216 1.602 1.238 RESID 408 (E): 2.576 -0.123 -0.935 1.484 -1.587 0.311 RESID 409 (S): -0.370 -0.159 0.523 0.946 1.053 0.716 RESID 410 (G): 3.245 ----- -1.027 0.466 ----- 0.947 RESID 411 (K): -4.937 -0.317 -2.533 -1.506 4.523 -0.314 RESID 412 (F): -7.230 0.487 0.889 -1.855 3.207 -0.047 RESID 413 (Q): -1.404 -0.194 -2.616 2.504 -1.358 -0.513 RESID 414 (G): -2.985 ----- 0.258 -1.177 ----- -0.537 RESID 415 (F): -3.522 0.010 0.435 1.716 0.075 1.411 RESID 416 (A): 2.841 -0.003 -1.328 -0.686 2.136 0.279 RESID 417 (R): -1.020 0.155 0.446 -0.922 0.567 0.277 RESID 418 (L): 0.384 0.017 1.025 0.547 2.154 0.388 RESID 419 (S): -1.633 0.463 -0.721 -2.026 0.615 0.257 RESID 420 (S): 3.597 -0.174 -1.684 0.471 1.967 0.212 RESID 421 (E): -6.926 0.278 1.295 -0.180 1.115 -0.674 RESID 422 (S): 4.077 -1.295 -0.246 -1.390 -2.072 0.818 RESID 423 (H): -3.928 0.021 ----- -0.546 0.775 -0.436 RESID 424 (H): ----- ----- ----- 1.329 -0.430 ----- RESID 425 (G): -0.438 ----- ----- 0.773 ----- 0.774 RESID 426 (G): 0.241 ----- ----- -0.133 ----- 0.720 RESID 427 (S): 1.052 -0.109 ----- 0.658 -1.162 0.027 RESID 428 (P): ----- -0.367 ----- 0.654 -0.347 ----- RESID 429 (I): 3.214 -0.357 ----- -2.084 -0.841 -0.112 RESID 430 (H): 3.122 0.163 0.152 -0.675 0.048 -0.202 RESID 431 (W): -1.348 -0.077 0.067 -0.145 1.491 -0.282 RESID 432 (V): 1.557 -0.100 1.803 0.727 -0.557 1.441 RESID 433 (L): 1.523 0.007 ----- -1.066 0.545 0.519 RESID 434 (P): ----- -0.038 -1.206 -0.395 0.319 ----- RESID 435 (A): 1.224 -0.052 ----- 0.227 -0.830 -0.075 RESID 436 (G): 0.524 ----- -0.582 -0.083 ----- 0.105 RESID 437 (M): 0.261 0.048 -0.009 -0.553 -0.024 0.244 RESID 438 (S): -0.403 -0.052 ----- -0.558 -0.150 -0.730 RESID 439 (A): -1.766 -0.386 ----- 0.795 -0.903 -0.048 RESID 440 (K): ----- -0.027 0.612 -0.236 0.232 ----- RESID 441 (M): 4.488 -0.440 -1.513 1.278 -0.924 0.160 RESID 442 (L): -1.809 -0.101 -0.846 -1.142 -1.760 -0.729 RESID 443 (G): 1.167 ----- -1.047 0.739 ----- -0.620 RESID 444 (G): -1.136 ----- ----- 0.189 ----- 0.106 RESID 445 (V): 2.255 0.318 0.437 -0.757 2.406 0.793 RESID 446 (F): 3.474 -0.878 0.744 3.154 -0.835 1.232 RESID 447 (K): -0.165 0.259 -0.648 -0.000 0.316 -1.117 RESID 448 (I): -1.528 -0.253 -1.395 0.111 -1.107 -0.732 RESID 449 (D): -1.816 0.007 1.338 -0.557 -0.196 0.115 RESID 450 (W): -1.467 -0.749 ----- 2.637 -0.576 -0.069 RESID 451 (I): 1.921 0.170 -0.403 -0.791 0.100 0.482 RESID 452 (C): 1.248 0.042 0.744 0.695 -0.273 0.153 RESID 453 (R): 6.187 0.156 -1.675 -0.217 0.318 1.506 RESID 454 (R): 0.310 -0.020 -2.052 -0.819 0.828 0.483 RESID 455 (E): -7.924 -0.082 1.091 -1.287 1.234 -0.871 RESID 456 (L): -1.545 -0.054 ----- -0.656 1.865 -0.577 RESID 457 (P): ----- 0.097 ----- 0.352 0.242 ----- RESID 458 (F): 1.754 ----- ----- -3.490 -0.829 0.115 RESID 459 (T): ----- -0.110 1.142 -0.484 -0.538 ----- RESID 460 (K): -2.077 0.074 -0.633 -1.260 -0.318 -0.003 RESID 461 (S): -2.164 -0.224 0.565 0.707 1.839 0.470 RESID 462 (A): -0.657 0.137 -1.578 0.397 0.351 -0.323 RESID 463 (H): 0.183 0.011 -0.218 -0.009 0.859 0.620 RESID 464 (L): 1.855 -0.044 -0.500 -0.495 -0.648 0.149 RESID 465 (T): 4.153 -0.319 -0.239 -1.531 -1.450 0.158 RESID 466 (N): -2.124 -0.024 ----- -1.041 -0.178 0.202 RESID 467 (P): ----- -0.615 -0.166 0.283 0.507 ----- RESID 468 (W): -3.904 0.552 -0.551 -2.119 -0.056 -0.916 RESID 469 (N): 2.876 0.358 -0.817 -0.406 -3.118 0.468 RESID 470 (E): -5.675 -0.381 -0.805 0.199 -0.142 -0.171 RESID 471 (H): -5.991 -1.027 -0.163 0.889 -0.390 -0.769 RESID 472 (K): -0.297 -0.052 ----- 0.744 -0.805 -0.553 RESID 473 (P): ----- 0.117 ----- 0.356 0.294 ----- RESID 474 (V): 1.287 0.127 -4.286 -0.830 0.539 -0.031 RESID 475 (K): -3.468 -0.691 -1.652 0.040 -3.615 -0.777 RESID 476 (I): 1.733 -0.243 -0.829 -0.216 -1.516 0.530 RESID 477 (G): 6.767 ----- -2.050 1.214 ----- -0.785 RESID 478 (R): 3.399 -0.008 -1.421 -1.008 0.742 0.241 RESID 479 (D): 1.270 -0.587 0.720 2.331 3.481 0.647 RESID 480 (G): 8.933 ----- -1.092 -0.462 ----- 0.886 RESID 481 (Q): 1.867 -0.460 -0.066 0.754 -0.370 0.535 RESID 482 (E): 3.214 0.386 1.375 1.600 ----- 0.472 RESID 483 (I): -1.195 -0.248 -2.087 -0.455 0.017 0.063 RESID 484 (E): 4.941 -0.573 -3.751 1.527 -1.222 -1.777 RESID 485 (L): -2.142 -0.333 0.100 0.963 1.854 -2.399 RESID 486 (E): 6.500 -0.112 -0.126 0.810 -0.537 0.361 RESID 487 (C): 2.065 -0.165 -0.641 -0.888 -1.263 0.484 RESID 488 (G): 0.157 ----- -0.440 -0.753 ----- 0.653 RESID 489 (T): 0.741 -0.491 -1.177 0.634 0.210 0.752 RESID 490 (Q): -2.458 -0.300 0.434 -0.073 0.046 0.403 RESID 491 (L): 1.166 -0.224 -0.260 0.306 0.522 0.946 RESID 492 (C): -0.339 -0.169 0.763 1.934 1.133 0.249 RESID 493 (L): 1.603 -0.159 -0.424 0.317 -0.554 0.496 RESID 494 (L): 4.628 -0.329 1.804 1.534 1.720 0.329 RESID 495 (F): -3.926 -0.278 ----- 0.156 -0.177 -0.297 RESID 496 (P): ----- -0.013 ----- -0.646 -1.061 ----- RESID 497 (P): ----- -0.083 0.277 -0.284 -0.456 ----- RESID 498 (D): 2.108 0.083 -0.905 0.731 2.348 -0.108 RESID 499 (E): 0.357 0.141 -2.126 -2.123 1.339 -0.143 RESID 500 (S): 1.282 0.083 -1.121 -2.066 0.893 0.393 RESID 501 (I): 0.830 0.301 -1.527 -1.550 0.642 0.457 DATA CS_STAT_INFO N RMS: 3.138 ppm Count: 139 Average Difference: -0.347 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 157 Average Difference: 0.085 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 124 Average Difference: 0.216 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 153 Average Difference: 0.079 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 141 Average Difference: -0.125 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 139 Average Difference: -0.102 +/- 0.671 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.408 -0.123 RESID 348 (T): CA 62.540 62.540 62.203 0.337 RESID 348 (T): CB 69.602 69.602 68.969 0.633 RESID 350 (K): HA 4.170 4.170 4.172 -0.002 RESID 350 (K): CA 58.474 58.474 58.701 -0.227 RESID 350 (K): CB 32.279 32.279 31.847 0.432 RESID 351 (L): N 120.213 120.213 122.948 -2.735 RESID 351 (L): HA 4.100 4.100 4.221 -0.121 RESID 351 (L): C 177.903 177.903 178.371 -0.468 RESID 351 (L): CA 57.512 57.512 57.402 0.110 RESID 351 (L): CB 41.589 41.589 41.225 0.364 RESID 351 (L): H 8.024 8.024 7.782 0.242 RESID 352 (K): N 116.917 116.917 119.454 -2.537 RESID 352 (K): HA 3.787 3.787 3.997 -0.210 RESID 352 (K): C 179.038 179.038 178.708 0.330 RESID 352 (K): CA 59.975 59.975 58.820 1.155 RESID 352 (K): CB 31.965 31.965 31.644 0.321 RESID 352 (K): H 8.058 8.058 7.792 0.266 RESID 353 (S): N 112.249 112.249 112.796 -0.547 RESID 353 (S): HA 4.260 4.260 4.234 0.026 RESID 353 (S): C 176.897 176.897 176.300 0.597 RESID 353 (S): CA 61.161 61.161 60.878 0.283 RESID 353 (S): CB 63.077 63.077 63.154 -0.077 RESID 353 (S): H 7.844 7.844 7.621 0.223 RESID 354 (V): N 119.186 119.186 116.631 2.555 RESID 354 (V): HA 4.017 4.017 3.990 0.027 RESID 354 (V): C 176.094 176.094 177.255 -1.161 RESID 354 (V): CA 63.999 63.999 64.951 -0.952 RESID 354 (V): CB 31.878 31.878 32.267 -0.389 RESID 354 (V): H 7.685 7.685 7.751 -0.066 RESID 355 (L): N 115.840 115.840 117.462 -1.622 RESID 355 (L): HA 4.037 4.037 4.317 -0.280 RESID 355 (L): C 177.550 177.550 178.227 -0.677 RESID 355 (L): CA 54.949 54.949 56.819 -1.870 RESID 355 (L): CB 41.746 41.746 40.724 1.022 RESID 355 (L): H 7.422 7.422 7.239 0.183 RESID 356 (Q): N 119.443 119.443 115.333 4.110 RESID 356 (Q): HA 3.962 3.962 4.216 -0.254 RESID 356 (Q): C 175.804 175.804 176.971 -1.167 RESID 356 (Q): CA 57.267 57.267 57.611 -0.344 RESID 356 (Q): CB 28.681 28.681 29.041 -0.360 RESID 356 (Q): H 7.068 7.068 7.676 -0.608 RESID 357 (D): N 121.863 121.863 117.549 4.314 RESID 357 (D): HA 4.309 4.309 4.810 -0.501 RESID 357 (D): C 173.997 173.997 175.093 -1.096 RESID 357 (D): CA 55.237 55.237 54.164 1.073 RESID 357 (D): CB 40.328 40.328 43.541 -3.213 RESID 357 (D): H 9.042 9.042 7.846 1.196 RESID 358 (A): N 119.763 119.763 123.930 -4.167 RESID 358 (A): HA 4.611 4.611 4.557 0.054 RESID 358 (A): C 177.500 177.500 176.089 1.411 RESID 358 (A): CA 51.476 51.476 51.827 -0.351 RESID 358 (A): CB 20.108 20.108 19.686 0.421 RESID 358 (A): H 6.955 6.955 8.120 -1.165 RESID 359 (R): N 114.874 114.874 119.552 -4.678 RESID 359 (R): HA 4.623 4.623 4.610 0.013 RESID 359 (R): C 174.269 174.269 175.312 -1.043 RESID 359 (R): CA 54.279 54.279 55.214 -0.935 RESID 359 (R): CB 33.639 33.639 32.058 1.581 RESID 359 (R): H 7.749 7.749 8.266 -0.517 RESID 360 (F): N 119.607 119.607 121.089 -1.482 RESID 360 (F): HA 5.268 5.268 5.410 -0.142 RESID 360 (F): C 174.957 174.957 175.350 -0.393 RESID 360 (F): CA 56.423 56.423 56.765 -0.342 RESID 360 (F): CB 43.358 43.358 41.397 1.961 RESID 360 (F): H 8.975 8.975 8.166 0.809 RESID 361 (F): N 119.346 119.346 119.942 -0.596 RESID 361 (F): HA 4.929 4.929 5.296 -0.367 RESID 361 (F): C 173.329 173.329 174.366 -1.037 RESID 361 (F): CA 56.478 56.478 56.524 -0.046 RESID 361 (F): CB 42.471 42.471 43.324 -0.853 RESID 361 (F): H 9.111 9.111 9.363 -0.252 RESID 362 (L): N 125.607 125.607 125.228 0.379 RESID 362 (L): HA 4.604 4.604 4.647 -0.043 RESID 362 (L): C 174.016 174.016 174.874 -0.858 RESID 362 (L): CA 54.128 54.128 54.755 -0.627 RESID 362 (L): CB 44.265 44.265 43.249 1.016 RESID 362 (L): H 9.005 9.005 9.135 -0.130 RESID 363 (I): N 129.378 129.378 128.563 0.815 RESID 363 (I): HA 4.538 4.538 4.409 0.129 RESID 363 (I): C 175.051 175.051 174.528 0.523 RESID 363 (I): CA 55.741 55.741 58.624 -2.883 RESID 363 (I): CB 37.090 37.090 37.295 -0.205 RESID 363 (I): H 8.980 8.980 9.108 -0.128 RESID 364 (K): N 125.419 125.419 127.074 -1.655 RESID 364 (K): HA 5.481 5.481 4.989 0.492 RESID 364 (K): C 173.706 173.706 176.227 -2.521 RESID 364 (K): CA 50.279 50.279 54.193 -3.914 RESID 364 (K): CB 31.234 31.234 33.861 -2.627 RESID 364 (K): H 9.255 9.255 8.571 0.684 RESID 365 (S): N 105.270 105.270 113.937 -8.667 RESID 365 (S): HA 3.830 3.830 4.781 -0.951 RESID 365 (S): C 176.937 176.937 173.817 3.120 RESID 365 (S): CA 53.266 53.266 57.061 -3.795 RESID 365 (S): CB 66.038 66.038 65.486 0.552 RESID 365 (S): H 6.465 6.465 8.235 -1.770 RESID 366 (N): N 127.222 127.222 122.831 4.391 RESID 366 (N): HA 4.750 4.750 4.662 0.088 RESID 366 (N): CA 54.382 54.382 54.208 0.174 RESID 366 (N): CB 38.115 38.115 38.948 -0.833 RESID 366 (N): H 10.060 10.060 8.981 1.079 RESID 367 (N): N 112.125 112.125 115.491 -3.366 RESID 367 (N): HA 5.078 5.078 4.825 0.253 RESID 367 (N): CA 51.938 51.938 52.240 -0.302 RESID 367 (N): CB 41.274 41.274 41.149 0.125 RESID 367 (N): H 8.180 8.180 7.703 0.477 RESID 368 (H): HA 4.333 4.333 4.507 -0.174 RESID 368 (H): C 178.715 178.715 176.896 1.819 RESID 368 (H): CA 59.472 59.472 59.049 0.423 RESID 368 (H): CB 31.436 31.436 30.091 1.345 RESID 369 (E): N 124.076 124.076 119.729 4.347 RESID 369 (E): HA 4.074 4.074 4.223 -0.149 RESID 369 (E): C 180.139 180.139 179.008 1.131 RESID 369 (E): CA 61.829 61.829 59.748 2.081 RESID 369 (E): CB 28.763 28.763 28.979 -0.216 RESID 369 (E): H 10.248 10.248 9.044 1.204 RESID 370 (N): N 118.192 118.192 117.918 0.274 RESID 370 (N): HA 5.215 5.215 4.902 0.313 RESID 370 (N): C 178.685 178.685 177.894 0.791 RESID 370 (N): CA 55.950 55.950 56.877 -0.927 RESID 370 (N): CB 37.157 37.157 38.391 -1.234 RESID 370 (N): H 9.055 9.055 8.023 1.032 RESID 371 (V): N 121.762 121.762 120.613 1.149 RESID 371 (V): HA 3.969 3.969 3.690 0.279 RESID 371 (V): C 177.322 177.322 177.370 -0.048 RESID 371 (V): CA 66.705 66.705 66.944 -0.239 RESID 371 (V): CB 30.971 30.971 31.787 -0.816 RESID 371 (V): H 7.195 7.195 7.820 -0.625 RESID 372 (S): N 117.428 117.428 115.726 1.702 RESID 372 (S): HA 4.056 4.056 4.116 -0.060 RESID 372 (S): C 177.806 177.806 176.839 0.967 RESID 372 (S): CA 62.119 62.119 61.493 0.626 RESID 372 (S): CB 62.027 62.027 63.201 -1.174 RESID 372 (S): H 8.386 8.386 7.986 0.400 RESID 373 (L): N 125.046 125.046 122.416 2.630 RESID 373 (L): HA 4.207 4.207 4.136 0.071 RESID 373 (L): C 178.848 178.848 178.034 0.814 RESID 373 (L): CA 58.703 58.703 57.526 1.177 RESID 373 (L): CB 42.351 42.351 42.182 0.169 RESID 373 (L): H 8.475 8.475 8.354 0.121 RESID 374 (A): N 123.286 123.286 121.084 2.202 RESID 374 (A): HA 4.816 4.816 4.574 0.242 RESID 374 (A): C 183.318 183.318 179.643 3.675 RESID 374 (A): CA 56.193 56.193 55.265 0.928 RESID 374 (A): CB 21.213 21.213 19.363 1.850 RESID 374 (A): H 8.740 8.740 8.117 0.623 RESID 375 (K): N 120.307 120.307 116.936 3.371 RESID 375 (K): HA 3.166 3.166 3.644 -0.478 RESID 375 (K): C 177.408 177.408 177.956 -0.548 RESID 375 (K): CA 59.449 59.449 58.349 1.100 RESID 375 (K): CB 32.737 32.737 31.400 1.337 RESID 375 (K): H 8.393 8.393 7.713 0.680 RESID 376 (A): N 121.591 121.591 120.420 1.171 RESID 376 (A): HA 4.259 4.259 4.168 0.091 RESID 376 (A): C 180.136 180.136 178.971 1.165 RESID 376 (A): CA 54.240 54.240 54.099 0.141 RESID 376 (A): CB 19.323 19.323 18.624 0.699 RESID 376 (A): H 7.691 7.691 7.593 0.098 RESID 377 (K): N 113.573 113.573 115.447 -1.874 RESID 377 (K): HA 4.497 4.497 4.483 0.014 RESID 377 (K): C 177.469 177.469 177.444 0.025 RESID 377 (K): CA 55.804 55.804 55.287 0.517 RESID 377 (K): CB 34.569 34.569 33.948 0.621 RESID 377 (K): H 8.661 8.661 7.551 1.110 RESID 378 (G): N 110.593 110.593 108.813 1.780 RESID 378 (G): C 174.883 174.883 173.274 1.609 RESID 378 (G): CA 48.078 48.078 46.248 1.830 RESID 378 (G): H 8.507 8.507 8.534 -0.027 RESID 379 (V): N 109.376 109.376 111.938 -2.562 RESID 379 (V): HA 5.845 5.845 5.553 0.292 RESID 379 (V): C 174.006 174.006 173.721 0.285 RESID 379 (V): CA 57.896 57.896 59.701 -1.805 RESID 379 (V): CB 37.372 37.372 35.310 2.062 RESID 379 (V): H 7.177 7.177 7.766 -0.589 RESID 380 (W): N 114.912 114.912 120.487 -5.575 RESID 380 (W): HA 5.597 5.597 5.229 0.368 RESID 380 (W): C 173.146 173.146 173.208 -0.062 RESID 380 (W): CA 56.650 56.650 56.811 -0.161 RESID 380 (W): CB 34.891 34.891 33.868 1.023 RESID 380 (W): H 8.967 8.967 8.841 0.126 RESID 381 (S): N 121.164 121.164 115.946 5.218 RESID 381 (S): C 169.071 169.071 172.105 -3.034 RESID 381 (S): CA 58.171 58.171 56.860 1.311 RESID 381 (S): CB 67.410 67.410 65.960 1.450 RESID 381 (S): H 5.088 5.088 6.494 -1.406 RESID 382 (T): N 118.263 118.263 115.653 2.610 RESID 382 (T): HA 4.808 4.808 4.225 0.583 RESID 382 (T): CA 58.014 58.014 59.804 -1.790 RESID 382 (T): CB 70.265 70.265 70.411 -0.146 RESID 382 (T): H 9.358 9.358 8.498 0.860 RESID 383 (L): N 122.995 122.995 121.015 1.980 RESID 383 (L): HA 4.646 4.646 4.448 0.198 RESID 383 (L): CA 53.693 53.693 54.218 -0.525 RESID 383 (L): CB 40.472 40.472 41.292 -0.820 RESID 383 (L): H 7.922 7.922 8.593 -0.671 RESID 384 (P): HA 4.412 4.412 4.183 0.229 RESID 384 (P): C 179.424 179.424 178.758 0.666 RESID 384 (P): CA 66.970 66.970 65.733 1.237 RESID 384 (P): CB 32.528 32.528 31.718 0.810 RESID 385 (V): N 117.084 117.084 116.680 0.404 RESID 385 (V): HA 3.764 3.764 3.880 -0.116 RESID 385 (V): C 178.457 178.457 177.148 1.309 RESID 385 (V): CA 66.430 66.430 65.016 1.414 RESID 385 (V): CB 31.373 31.373 31.877 -0.504 RESID 385 (V): H 8.428 8.428 8.111 0.317 RESID 386 (N): N 119.648 119.648 118.455 1.193 RESID 386 (N): HA 4.633 4.633 4.597 0.036 RESID 386 (N): C 176.591 176.591 177.600 -1.009 RESID 386 (N): CA 54.530 54.530 55.537 -1.007 RESID 386 (N): CB 37.895 37.895 38.276 -0.381 RESID 386 (N): H 7.325 7.325 7.921 -0.596 RESID 387 (E): N 125.658 125.658 120.704 4.954 RESID 387 (E): HA 3.854 3.854 4.019 -0.165 RESID 387 (E): C 177.917 177.917 178.372 -0.455 RESID 387 (E): CA 59.232 59.232 59.715 -0.483 RESID 387 (E): CB 29.608 29.608 29.398 0.210 RESID 387 (E): H 8.986 8.986 8.725 0.261 RESID 388 (K): N 116.892 116.892 119.861 -2.969 RESID 388 (K): HA 4.156 4.156 4.009 0.147 RESID 388 (K): C 178.772 178.772 178.666 0.106 RESID 388 (K): CA 59.415 59.415 59.474 -0.059 RESID 388 (K): CB 32.312 32.312 32.352 -0.040 RESID 388 (K): H 7.490 7.490 7.755 -0.265 RESID 389 (K): N 118.355 118.355 119.449 -1.094 RESID 389 (K): HA 4.004 4.004 4.055 -0.051 RESID 389 (K): C 179.471 179.471 179.190 0.281 RESID 389 (K): CA 59.629 59.629 59.308 0.321 RESID 389 (K): CB 32.627 32.627 32.419 0.208 RESID 389 (K): H 7.202 7.202 7.402 -0.200 RESID 390 (L): N 120.598 120.598 119.820 0.778 RESID 390 (L): HA 3.529 3.529 3.455 0.074 RESID 390 (L): C 178.770 178.770 178.843 -0.073 RESID 390 (L): CA 57.752 57.752 57.268 0.484 RESID 390 (L): CB 41.326 41.326 41.264 0.062 RESID 390 (L): H 8.476 8.476 7.997 0.479 RESID 391 (N): N 118.795 118.795 118.171 0.624 RESID 391 (N): HA 4.760 4.760 4.483 0.277 RESID 391 (N): C 178.298 178.298 178.016 0.282 RESID 391 (N): CA 56.637 56.637 55.925 0.712 RESID 391 (N): CB 37.921 37.921 38.406 -0.485 RESID 391 (N): H 8.327 8.327 8.118 0.209 RESID 392 (L): N 118.602 118.602 120.373 -1.771 RESID 392 (L): HA 4.065 4.065 4.148 -0.083 RESID 392 (L): CA 57.821 57.821 57.571 0.250 RESID 392 (L): CB 41.588 41.588 41.697 -0.109 RESID 392 (L): H 7.827 7.827 8.158 -0.331 RESID 393 (A): N 122.947 122.947 122.158 0.789 RESID 393 (A): HA 4.077 4.077 4.108 -0.031 RESID 393 (A): C 178.807 178.807 179.260 -0.453 RESID 393 (A): CA 55.075 55.075 54.886 0.189 RESID 393 (A): CB 18.344 18.344 18.082 0.262 RESID 393 (A): H 8.175 8.175 7.977 0.198 RESID 394 (F): N 118.422 118.422 118.091 0.331 RESID 394 (F): HA 3.943 3.943 4.123 -0.180 RESID 394 (F): C 177.226 177.226 176.287 0.939 RESID 394 (F): CA 61.467 61.467 60.855 0.612 RESID 394 (F): CB 38.916 38.916 39.154 -0.238 RESID 394 (F): H 8.874 8.874 7.573 1.301 RESID 395 (R): N 112.973 112.973 115.946 -2.973 RESID 395 (R): HA 4.084 4.084 4.095 -0.011 RESID 395 (R): C 176.872 176.872 177.242 -0.370 RESID 395 (R): CA 57.090 57.090 56.775 0.315 RESID 395 (R): CB 31.083 31.083 30.073 1.010 RESID 395 (R): H 7.380 7.380 7.635 -0.255 RESID 396 (S): N 112.074 112.074 114.702 -2.628 RESID 396 (S): HA 4.538 4.538 4.423 0.115 RESID 396 (S): C 173.255 173.255 173.211 0.044 RESID 396 (S): CA 58.687 58.687 59.774 -1.087 RESID 396 (S): CB 64.967 64.967 63.932 1.035 RESID 396 (S): H 7.595 7.595 7.721 -0.126 RESID 397 (A): N 124.284 124.284 120.712 3.572 RESID 397 (A): HA 4.649 4.649 4.574 0.075 RESID 397 (A): C 177.289 177.289 175.931 1.358 RESID 397 (A): CA 50.968 50.968 50.852 0.116 RESID 397 (A): CB 21.302 21.302 20.862 0.440 RESID 397 (A): H 7.836 7.836 7.177 0.659 RESID 398 (R): N 121.621 121.621 119.776 1.845 RESID 398 (R): HA 3.941 3.941 4.037 -0.096 RESID 398 (R): C 176.848 176.848 175.252 1.596 RESID 398 (R): CA 58.279 58.279 58.376 -0.097 RESID 398 (R): CB 30.377 30.377 30.898 -0.521 RESID 398 (R): H 8.762 8.762 8.733 0.029 RESID 399 (S): N 109.404 109.404 109.084 0.320 RESID 399 (S): HA 4.589 4.589 4.609 -0.019 RESID 399 (S): C 171.564 171.564 172.059 -0.495 RESID 399 (S): CA 57.202 57.202 58.471 -1.270 RESID 399 (S): CB 66.275 66.275 66.721 -0.446 RESID 399 (S): H 7.012 7.012 7.775 -0.763 RESID 400 (V): N 126.207 126.207 121.656 4.551 RESID 400 (V): HA 4.497 4.497 4.882 -0.385 RESID 400 (V): C 173.507 173.507 174.621 -1.114 RESID 400 (V): CA 61.262 61.262 61.543 -0.281 RESID 400 (V): CB 32.847 32.847 34.676 -1.829 RESID 400 (V): H 9.136 9.136 8.845 0.291 RESID 401 (I): N 128.834 128.834 125.925 2.909 RESID 401 (I): C 173.823 173.823 174.620 -0.797 RESID 401 (I): CA 57.194 57.194 58.798 -1.604 RESID 401 (I): CB 36.857 36.857 39.632 -2.775 RESID 401 (I): H 9.189 9.189 9.093 0.096 RESID 402 (L): N 126.903 126.903 127.348 -0.445 RESID 402 (L): HA 4.837 4.837 4.796 0.041 RESID 402 (L): CA 52.450 52.450 53.868 -1.418 RESID 402 (L): CB 42.632 42.632 42.354 0.278 RESID 402 (L): H 9.174 9.174 9.158 0.016 RESID 403 (I): N 124.568 124.568 122.861 1.707 RESID 403 (I): HA 4.509 4.509 4.621 -0.112 RESID 403 (I): C 174.651 174.651 175.283 -0.632 RESID 403 (I): CA 60.833 60.833 60.349 0.484 RESID 403 (I): CB 38.998 38.998 38.983 0.015 RESID 403 (I): H 8.860 8.860 9.009 -0.149 RESID 404 (F): N 125.452 125.452 128.012 -2.560 RESID 404 (F): C 178.143 178.143 176.036 2.107 RESID 404 (F): CA 58.793 58.793 57.953 0.840 RESID 404 (F): CB 42.522 42.522 40.558 1.964 RESID 404 (F): H 8.640 8.640 9.377 -0.737 RESID 405 (S): N 114.931 114.931 115.698 -0.767 RESID 405 (S): HA 5.702 5.702 5.480 0.222 RESID 405 (S): C 174.559 174.559 172.661 1.898 RESID 405 (S): CA 56.143 56.143 56.755 -0.612 RESID 405 (S): CB 63.617 63.617 66.201 -2.584 RESID 405 (S): H 9.301 9.301 8.910 0.391 RESID 406 (V): N 131.645 131.645 123.227 8.418 RESID 406 (V): HA 3.967 3.967 4.751 -0.784 RESID 406 (V): C 177.547 177.547 176.527 1.020 RESID 406 (V): CA 62.888 62.888 60.233 2.655 RESID 406 (V): CB 31.933 31.933 34.972 -3.039 RESID 406 (V): H 9.535 9.535 8.084 1.451 RESID 407 (R): N 131.551 131.551 126.202 5.349 RESID 407 (R): HA 4.298 4.298 4.002 0.296 RESID 407 (R): C 175.157 175.157 178.575 -3.418 RESID 407 (R): CA 58.080 58.080 60.317 -2.237 RESID 407 (R): CB 31.978 31.978 30.288 1.690 RESID 407 (R): H 9.415 9.415 8.070 1.345 RESID 408 (E): N 119.693 119.693 116.489 3.204 RESID 408 (E): HA 4.151 4.151 4.284 -0.133 RESID 408 (E): C 176.444 176.444 176.787 -0.343 RESID 408 (E): CA 59.505 59.505 57.666 1.839 RESID 408 (E): CB 27.638 27.638 29.419 -1.781 RESID 408 (E): H 8.602 8.602 8.600 0.002 RESID 409 (S): N 113.912 113.912 114.715 -0.803 RESID 409 (S): HA 4.358 4.358 4.471 -0.113 RESID 409 (S): C 176.433 176.433 175.795 0.638 RESID 409 (S): CA 59.850 59.850 59.002 0.848 RESID 409 (S): CB 64.913 64.913 63.729 1.184 RESID 409 (S): H 8.158 8.158 7.343 0.815 RESID 410 (G): N 112.529 112.529 109.876 2.653 RESID 410 (G): C 172.734 172.734 172.874 -0.140 RESID 410 (G): CA 46.154 46.154 45.998 0.156 RESID 410 (G): H 9.218 9.218 7.873 1.345 RESID 411 (K): N 116.618 116.618 117.903 -1.285 RESID 411 (K): HA 4.114 4.114 4.605 -0.491 RESID 411 (K): C 174.117 174.117 174.319 -0.202 RESID 411 (K): CA 54.380 54.380 54.690 -0.310 RESID 411 (K): CB 38.631 38.631 35.572 3.059 RESID 411 (K): H 6.855 6.855 7.305 -0.450 RESID 412 (F): N 116.720 116.720 121.307 -4.587 RESID 412 (F): HA 5.437 5.437 5.116 0.321 RESID 412 (F): C 177.851 177.851 177.046 0.805 RESID 412 (F): CA 56.781 56.781 58.046 -1.265 RESID 412 (F): CB 42.335 42.335 39.453 2.882 RESID 412 (F): H 8.632 8.632 8.608 0.024 RESID 413 (Q): N 120.952 120.952 122.536 -1.584 RESID 413 (Q): HA 4.470 4.470 4.664 -0.194 RESID 413 (Q): C 173.679 173.679 176.119 -2.440 RESID 413 (Q): CA 58.552 58.552 56.468 2.084 RESID 413 (Q): CB 28.877 28.877 30.082 -1.205 RESID 413 (Q): H 8.707 8.707 8.920 -0.213 RESID 414 (G): N 102.673 102.673 105.115 -2.442 RESID 414 (G): C 172.030 172.030 171.861 0.169 RESID 414 (G): CA 44.474 44.474 45.414 -0.940 RESID 414 (G): H 7.359 7.359 7.822 -0.463 RESID 415 (F): N 112.044 112.044 115.544 -3.500 RESID 415 (F): HA 5.826 5.826 5.793 0.033 RESID 415 (F): C 173.285 173.285 172.657 0.628 RESID 415 (F): CA 56.479 56.479 54.879 1.600 RESID 415 (F): CB 42.376 42.376 42.322 0.054 RESID 415 (F): H 9.036 9.036 7.597 1.439 RESID 416 (A): N 123.879 123.879 120.729 3.150 RESID 416 (A): HA 4.641 4.641 4.710 -0.069 RESID 416 (A): C 173.540 173.540 174.926 -1.386 RESID 416 (A): CA 50.050 50.050 50.695 -0.645 RESID 416 (A): CB 24.314 24.314 22.172 2.142 RESID 416 (A): H 9.242 9.242 8.906 0.336 RESID 417 (R): N 121.136 121.136 122.287 -1.151 RESID 417 (R): HA 5.186 5.186 4.976 0.210 RESID 417 (R): C 175.969 175.969 175.553 0.416 RESID 417 (R): CA 53.824 53.824 54.770 -0.946 RESID 417 (R): CB 33.132 33.132 32.545 0.586 RESID 417 (R): H 8.884 8.884 8.582 0.302 RESID 418 (L): N 128.327 128.327 127.327 1.000 RESID 418 (L): HA 4.303 4.303 4.218 0.085 RESID 418 (L): C 176.662 176.662 175.515 1.147 RESID 418 (L): CA 56.045 56.045 55.574 0.471 RESID 418 (L): CB 44.154 44.154 41.783 2.371 RESID 418 (L): H 8.977 8.977 8.541 0.436 RESID 419 (S): N 120.522 120.522 121.891 -1.369 RESID 419 (S): HA 4.985 4.985 4.468 0.517 RESID 419 (S): C 173.808 173.808 174.514 -0.706 RESID 419 (S): CA 57.791 57.791 59.703 -1.912 RESID 419 (S): CB 64.487 64.487 63.491 0.996 RESID 419 (S): H 9.082 9.082 8.885 0.197 RESID 420 (S): N 117.374 117.374 114.362 3.012 RESID 420 (S): HA 4.073 4.073 4.276 -0.203 RESID 420 (S): C 170.592 170.592 172.473 -1.881 RESID 420 (S): CA 57.619 57.619 57.319 0.300 RESID 420 (S): CB 67.048 67.048 64.578 2.470 RESID 420 (S): H 7.646 7.646 7.470 0.176 RESID 421 (E): N 113.100 113.100 120.270 -7.170 RESID 421 (E): HA 4.475 4.475 4.266 0.209 RESID 421 (E): C 178.184 178.184 177.097 1.087 RESID 421 (E): CA 55.489 55.489 55.718 -0.229 RESID 421 (E): CB 31.745 31.745 30.686 1.059 RESID 421 (E): H 7.531 7.531 8.282 -0.751 RESID 422 (S): N 120.216 120.216 115.914 4.302 RESID 422 (S): HA 3.321 3.321 4.675 -1.354 RESID 422 (S): C 174.399 174.399 174.232 0.167 RESID 422 (S): CA 57.971 57.971 60.096 -2.125 RESID 422 (S): CB 61.833 61.833 63.806 -1.972 RESID 422 (S): H 9.304 9.304 8.481 0.823 RESID 423 (H): N 118.768 118.768 121.139 -2.371 RESID 423 (H): HA 4.825 4.825 4.809 0.016 RESID 423 (H): CA 55.067 55.067 55.815 -0.748 RESID 423 (H): CB 32.920 32.920 33.413 -0.493 RESID 423 (H): H 8.196 8.196 8.022 0.174 RESID 424 (H): CA 57.006 57.006 55.434 1.572 RESID 424 (H): CB 32.071 32.071 31.087 0.984 RESID 425 (G): N 109.164 109.164 106.738 2.426 RESID 425 (G): CA 45.859 45.859 44.758 1.101 RESID 425 (G): H 8.445 8.445 6.925 1.520 RESID 426 (G): N 108.287 108.287 107.433 0.854 RESID 426 (G): CA 44.023 44.023 44.453 -0.430 RESID 426 (G): H 8.280 8.280 7.234 1.046 RESID 427 (S): N 117.704 117.704 116.432 1.272 RESID 427 (S): HA 4.524 4.524 4.545 -0.021 RESID 427 (S): CA 56.885 56.885 56.479 0.406 RESID 427 (S): CB 62.560 62.560 63.723 -1.163 RESID 427 (S): H 8.323 8.323 8.370 -0.047 RESID 428 (P): HA 4.176 4.176 4.450 -0.274 RESID 428 (P): CA 62.935 62.935 62.405 0.530 RESID 428 (P): CB 31.980 31.980 32.401 -0.421 RESID 429 (I): N 122.475 122.475 119.276 3.199 RESID 429 (I): HA 3.589 3.589 4.018 -0.429 RESID 429 (I): CA 58.257 58.257 60.495 -2.237 RESID 429 (I): CB 36.834 36.834 37.668 -0.834 RESID 429 (I): H 7.971 7.971 8.350 -0.379 RESID 430 (H): N 127.083 127.083 123.804 3.279 RESID 430 (H): HA 4.561 4.561 4.392 0.169 RESID 430 (H): C 174.520 174.520 174.374 0.146 RESID 430 (H): CA 54.317 54.317 55.082 -0.765 RESID 430 (H): CB 27.572 27.572 27.552 0.020 RESID 430 (H): H 8.331 8.331 8.507 -0.176 RESID 431 (W): N 121.510 121.510 122.734 -1.224 RESID 431 (W): HA 4.429 4.429 4.522 -0.093 RESID 431 (W): C 176.822 176.822 176.704 0.118 RESID 431 (W): CA 56.409 56.409 56.405 0.004 RESID 431 (W): CB 31.328 31.328 29.928 1.400 RESID 431 (W): H 7.281 7.281 7.492 -0.211 RESID 432 (V): N 125.558 125.558 123.966 1.592 RESID 432 (V): HA 3.986 3.986 4.067 -0.081 RESID 432 (V): C 176.994 176.994 175.241 1.753 RESID 432 (V): CA 63.019 63.019 62.383 0.636 RESID 432 (V): CB 31.058 31.058 31.582 -0.524 RESID 432 (V): H 10.111 10.111 8.670 1.441 RESID 433 (L): N 131.040 131.040 129.847 1.193 RESID 433 (L): HA 4.454 4.454 4.518 -0.064 RESID 433 (L): CA 52.182 52.182 53.120 -0.938 RESID 433 (L): CB 41.421 41.421 40.781 0.640 RESID 433 (L): H 8.648 8.648 8.221 0.427 RESID 434 (P): HA 4.465 4.465 4.510 -0.045 RESID 434 (P): C 175.318 175.318 176.543 -1.225 RESID 434 (P): CA 61.780 61.780 62.137 -0.357 RESID 434 (P): CB 32.495 32.495 32.189 0.306 RESID 435 (A): N 124.253 124.253 123.101 1.152 RESID 435 (A): HA 4.101 4.101 4.162 -0.061 RESID 435 (A): CA 53.801 53.801 53.534 0.267 RESID 435 (A): CB 17.937 17.937 18.811 -0.874 RESID 435 (A): H 8.430 8.430 8.501 -0.071 RESID 436 (G): N 110.835 110.835 109.940 0.895 RESID 436 (G): C 173.989 173.989 174.641 -0.652 RESID 436 (G): CA 45.132 45.132 45.321 -0.189 RESID 436 (G): H 8.651 8.651 8.572 0.079 RESID 437 (M): N 120.075 120.075 119.636 0.439 RESID 437 (M): HA 4.631 4.631 4.642 -0.011 RESID 437 (M): C 174.776 174.776 174.742 0.034 RESID 437 (M): CA 55.293 55.293 55.084 0.209 RESID 437 (M): CB 34.209 34.209 34.126 0.083 RESID 437 (M): H 7.912 7.912 7.672 0.240 RESID 438 (S): N 116.658 116.658 117.015 -0.357 RESID 438 (S): HA 4.639 4.639 4.711 -0.072 RESID 438 (S): CA 56.132 56.132 56.392 -0.260 RESID 438 (S): CB 65.401 65.401 65.493 -0.092 RESID 438 (S): H 7.761 7.761 8.330 -0.569 RESID 439 (A): N 124.466 124.466 126.795 -2.329 RESID 439 (A): HA 3.895 3.895 4.258 -0.363 RESID 439 (A): CA 54.959 54.959 54.267 0.693 RESID 439 (A): CB 17.885 17.885 18.731 -0.846 RESID 439 (A): H 8.866 8.866 8.930 -0.064 RESID 440 (K): HA 4.090 4.090 4.150 -0.060 RESID 440 (K): C 178.368 178.368 177.614 0.754 RESID 440 (K): CA 57.505 57.505 57.772 -0.267 RESID 440 (K): CB 31.982 31.982 31.679 0.303 RESID 441 (M): N 118.750 118.750 116.435 2.315 RESID 441 (M): HA 4.027 4.027 4.325 -0.298 RESID 441 (M): C 174.546 174.546 175.449 -0.903 RESID 441 (M): CA 57.821 57.821 56.115 1.706 RESID 441 (M): CB 32.662 32.662 33.154 -0.492 RESID 441 (M): H 7.576 7.576 7.592 -0.016 RESID 442 (L): N 115.410 115.410 117.071 -1.661 RESID 442 (L): HA 4.370 4.370 4.558 -0.188 RESID 442 (L): C 176.962 176.962 177.878 -0.916 RESID 442 (L): CA 52.652 52.652 53.349 -0.697 RESID 442 (L): CB 41.981 41.981 43.447 -1.466 RESID 442 (L): H 6.724 6.724 7.522 -0.798 RESID 443 (G): N 105.176 105.176 104.692 0.484 RESID 443 (G): C 174.610 174.610 175.674 -1.064 RESID 443 (G): CA 46.079 46.079 45.177 0.902 RESID 443 (G): H 7.438 7.438 8.700 -1.262 RESID 444 (G): N 109.055 109.055 110.073 -1.018 RESID 444 (G): CA 44.137 44.137 43.994 0.143 RESID 444 (G): H 8.304 8.304 8.162 0.142 RESID 445 (V): N 125.230 125.230 123.355 1.875 RESID 445 (V): HA 4.364 4.364 4.108 0.256 RESID 445 (V): C 176.063 176.063 175.765 0.298 RESID 445 (V): CA 62.295 62.295 64.106 -1.812 RESID 445 (V): CB 33.835 33.835 32.002 1.833 RESID 445 (V): H 8.420 8.420 7.541 0.879 RESID 446 (F): N 128.288 128.288 124.568 3.720 RESID 446 (F): HA 4.186 4.186 5.013 -0.827 RESID 446 (F): C 175.552 175.552 175.021 0.531 RESID 446 (F): CA 57.493 57.493 54.513 2.980 RESID 446 (F): CB 40.854 40.854 41.205 -0.351 RESID 446 (F): H 9.746 9.746 8.244 1.502 RESID 447 (K): N 121.242 121.242 121.736 -0.494 RESID 447 (K): HA 4.824 4.824 4.709 0.115 RESID 447 (K): C 175.923 175.923 176.793 -0.870 RESID 447 (K): CA 55.854 55.854 56.698 -0.844 RESID 447 (K): CB 32.844 32.844 33.064 -0.220 RESID 447 (K): H 7.908 7.908 9.015 -1.107 RESID 448 (I): N 115.630 115.630 117.186 -1.556 RESID 448 (I): HA 4.969 4.969 5.241 -0.272 RESID 448 (I): C 173.097 173.097 174.473 -1.376 RESID 448 (I): CA 58.813 58.813 58.679 0.133 RESID 448 (I): CB 41.425 41.425 42.652 -1.227 RESID 448 (I): H 7.946 7.946 8.698 -0.752 RESID 449 (D): N 121.577 121.577 123.515 -1.938 RESID 449 (D): HA 4.996 4.996 4.982 0.014 RESID 449 (D): C 176.268 176.268 174.965 1.303 RESID 449 (D): CA 51.643 51.643 52.164 -0.521 RESID 449 (D): CB 42.446 42.446 42.559 -0.113 RESID 449 (D): H 8.754 8.754 8.611 0.143 RESID 450 (W): N 125.397 125.397 126.325 -0.928 RESID 450 (W): HA 3.676 3.676 4.505 -0.829 RESID 450 (W): CA 60.033 60.033 57.716 2.317 RESID 450 (W): CB 28.325 28.325 28.798 -0.473 RESID 450 (W): H 8.797 8.797 8.685 0.112 RESID 451 (I): N 124.531 124.531 124.142 0.389 RESID 451 (I): HA 4.010 4.010 3.841 0.169 RESID 451 (I): C 175.318 175.318 176.052 -0.734 RESID 451 (I): CA 60.491 60.491 61.457 -0.966 RESID 451 (I): CB 37.701 37.701 37.120 0.581 RESID 451 (I): H 8.273 8.273 7.720 0.553 RESID 452 (C): N 117.664 117.664 116.064 1.600 RESID 452 (C): HA 4.628 4.628 4.500 0.128 RESID 452 (C): C 174.202 174.202 173.772 0.430 RESID 452 (C): CA 57.840 57.840 57.508 0.332 RESID 452 (C): CB 29.961 29.961 30.701 -0.740 RESID 452 (C): H 7.285 7.285 7.066 0.219 RESID 453 (R): N 128.982 128.982 124.408 4.574 RESID 453 (R): HA 4.416 4.416 4.331 0.085 RESID 453 (R): C 174.678 174.678 176.254 -1.576 RESID 453 (R): CA 55.640 55.640 55.471 0.169 RESID 453 (R): CB 30.220 30.220 30.054 0.166 RESID 453 (R): H 10.215 10.215 8.782 1.433 RESID 454 (R): N 120.916 120.916 120.263 0.653 RESID 454 (R): HA 4.356 4.356 4.376 -0.020 RESID 454 (R): C 173.386 173.386 175.598 -2.212 RESID 454 (R): CA 54.518 54.518 54.984 -0.466 RESID 454 (R): CB 31.606 31.606 31.078 0.528 RESID 454 (R): H 7.945 7.945 7.541 0.404 RESID 455 (E): N 112.822 112.822 120.875 -8.053 RESID 455 (E): HA 4.868 4.868 4.978 -0.110 RESID 455 (E): C 176.634 176.634 175.563 1.071 RESID 455 (E): CA 54.720 54.720 56.018 -1.298 RESID 455 (E): CB 32.356 32.356 31.117 1.239 RESID 455 (E): H 7.671 7.671 8.544 -0.873 RESID 456 (L): N 119.458 119.458 121.224 -1.766 RESID 456 (L): HA 4.853 4.853 4.937 -0.084 RESID 456 (L): CA 51.287 51.287 52.024 -0.737 RESID 456 (L): CB 46.628 46.628 44.855 1.773 RESID 456 (L): H 8.453 8.453 9.054 -0.601 RESID 457 (P): HA 4.530 4.530 4.685 -0.155 RESID 457 (P): CA 62.479 62.479 62.398 0.081 RESID 457 (P): CB 32.473 32.473 32.434 0.038 RESID 458 (F): N 120.576 120.576 123.710 -3.134 RESID 458 (F): CA 55.691 55.691 60.660 -4.969 RESID 458 (F): CB 36.917 36.917 38.971 -2.054 RESID 458 (F): H 8.320 8.320 8.873 -0.553 RESID 459 (T): HA 4.079 4.079 3.844 0.235 RESID 459 (T): C 177.026 177.026 176.148 0.878 RESID 459 (T): CA 64.501 64.501 65.092 -0.591 RESID 459 (T): CB 67.918 67.918 68.289 -0.371 RESID 460 (K): N 118.182 118.182 119.044 -0.862 RESID 460 (K): HA 4.454 4.454 4.327 0.127 RESID 460 (K): C 176.118 176.118 177.163 -1.045 RESID 460 (K): CA 56.535 56.535 56.978 -0.443 RESID 460 (K): CB 32.646 32.646 32.583 0.063 RESID 460 (K): H 7.579 7.579 7.733 -0.154 RESID 461 (S): N 110.236 110.236 112.574 -2.338 RESID 461 (S): HA 4.188 4.188 4.256 -0.068 RESID 461 (S): C 175.657 175.657 174.552 1.105 RESID 461 (S): CA 57.480 57.480 57.256 0.224 RESID 461 (S): CB 65.325 65.325 63.262 2.063 RESID 461 (S): H 7.909 7.909 7.426 0.483 RESID 462 (A): N 125.683 125.683 125.583 0.100 RESID 462 (A): HA 4.195 4.195 3.023 1.172 RESID 462 (A): C 176.529 176.529 177.667 -1.138 RESID 462 (A): CA 55.042 55.042 54.143 0.899 RESID 462 (A): CB 19.050 19.050 18.267 0.783 RESID 462 (A): H 7.239 7.239 7.200 0.039 RESID 463 (H): N 113.243 113.243 112.933 0.310 RESID 463 (H): HA 4.528 4.528 4.492 0.036 RESID 463 (H): C 175.092 175.092 175.321 -0.229 RESID 463 (H): CA 56.056 56.056 55.940 0.116 RESID 463 (H): CB 29.834 29.834 29.053 0.781 RESID 463 (H): H 8.861 8.861 8.203 0.658 RESID 464 (L): N 122.985 122.985 120.873 2.112 RESID 464 (L): HA 4.412 4.412 4.448 -0.036 RESID 464 (L): C 175.610 175.610 175.995 -0.385 RESID 464 (L): CA 53.847 53.847 54.145 -0.298 RESID 464 (L): CB 42.179 42.179 42.975 -0.796 RESID 464 (L): H 7.357 7.357 7.229 0.128 RESID 465 (T): N 114.363 114.363 110.317 4.046 RESID 465 (T): HA 4.320 4.320 4.819 -0.499 RESID 465 (T): C 172.534 172.534 173.323 -0.789 RESID 465 (T): CA 58.703 58.703 60.062 -1.359 RESID 465 (T): CB 70.248 70.248 72.073 -1.825 RESID 465 (T): H 8.111 8.111 8.005 0.106 RESID 466 (N): N 116.730 116.730 117.363 -0.633 RESID 466 (N): HA 5.118 5.118 5.120 -0.002 RESID 466 (N): CA 48.289 48.289 49.964 -1.675 RESID 466 (N): CB 40.163 40.163 38.175 1.988 RESID 466 (N): H 8.156 8.156 8.183 -0.027 RESID 467 (P): HA 3.151 3.151 3.526 -0.375 RESID 467 (P): C 175.904 175.904 176.186 -0.282 RESID 467 (P): CA 63.989 63.989 63.679 0.310 RESID 467 (P): CB 32.526 32.526 31.892 0.634 RESID 468 (W): N 114.797 114.797 117.760 -2.963 RESID 468 (W): HA 5.066 5.066 4.553 0.513 RESID 468 (W): C 174.991 174.991 175.756 -0.765 RESID 468 (W): CA 54.548 54.548 56.020 -1.472 RESID 468 (W): CB 27.724 27.724 27.614 0.110 RESID 468 (W): H 7.018 7.018 7.743 -0.725 RESID 469 (N): N 119.414 119.414 116.983 2.431 RESID 469 (N): HA 5.193 5.193 4.861 0.332 RESID 469 (N): C 174.466 174.466 175.154 -0.688 RESID 469 (N): CA 51.313 51.313 52.672 -1.359 RESID 469 (N): CB 37.523 37.523 40.277 -2.754 RESID 469 (N): H 7.746 7.746 7.349 0.397 RESID 470 (E): N 113.846 113.846 119.331 -5.485 RESID 470 (E): HA 3.829 3.829 4.306 -0.477 RESID 470 (E): C 174.775 174.775 175.619 -0.844 RESID 470 (E): CA 57.245 57.245 56.980 0.265 RESID 470 (E): CB 27.522 27.522 27.693 -0.171 RESID 470 (E): H 8.640 8.640 8.838 -0.198 RESID 471 (H): N 108.193 108.193 114.984 -6.791 RESID 471 (H): HA 3.229 3.229 4.246 -1.017 RESID 471 (H): C 174.348 174.348 174.622 -0.274 RESID 471 (H): CA 58.844 58.844 57.661 1.183 RESID 471 (H): CB 27.130 27.130 27.831 -0.701 RESID 471 (H): H 7.338 7.338 8.002 -0.664 RESID 472 (K): N 118.919 118.919 119.255 -0.336 RESID 472 (K): HA 4.452 4.452 4.641 -0.189 RESID 472 (K): CA 55.697 55.697 54.407 1.290 RESID 472 (K): CB 31.936 31.936 32.002 -0.066 RESID 472 (K): H 7.445 7.445 7.533 -0.088 RESID 473 (P): HA 4.478 4.478 4.500 -0.022 RESID 473 (P): CA 63.510 63.510 63.390 0.120 RESID 473 (P): CB 32.465 32.465 32.127 0.338 RESID 474 (V): N 123.919 123.919 122.803 1.116 RESID 474 (V): HA 3.903 3.903 3.806 0.097 RESID 474 (V): C 172.270 172.270 176.633 -4.363 RESID 474 (V): CA 63.669 63.669 64.729 -1.060 RESID 474 (V): CB 32.444 32.444 32.432 0.012 RESID 474 (V): H 8.191 8.191 8.280 -0.089 RESID 475 (K): N 113.288 113.288 117.113 -3.825 RESID 475 (K): HA 3.473 3.473 4.106 -0.633 RESID 475 (K): C 175.108 175.108 176.754 -1.646 RESID 475 (K): CA 57.277 57.277 57.558 -0.281 RESID 475 (K): CB 28.773 28.773 31.994 -3.221 RESID 475 (K): H 7.177 7.177 8.061 -0.884 RESID 476 (I): N 121.770 121.770 119.658 2.112 RESID 476 (I): HA 3.707 3.707 3.956 -0.249 RESID 476 (I): C 175.026 175.026 175.728 -0.702 RESID 476 (I): CA 61.678 61.678 61.590 0.088 RESID 476 (I): CB 37.094 37.094 38.678 -1.584 RESID 476 (I): H 8.219 8.219 7.497 0.722 RESID 477 (G): N 113.319 113.319 106.284 7.035 RESID 477 (G): C 172.130 172.130 174.225 -2.095 RESID 477 (G): CA 45.654 45.654 44.510 1.144 RESID 477 (G): H 7.560 7.560 8.338 -0.778 RESID 478 (R): N 123.835 123.835 120.436 3.399 RESID 478 (R): HA 4.394 4.394 4.392 0.002 RESID 478 (R): C 175.161 175.161 176.626 -1.465 RESID 478 (R): CA 54.102 54.102 55.032 -0.930 RESID 478 (R): CB 31.940 31.940 31.233 0.707 RESID 478 (R): H 8.633 8.633 8.406 0.227 RESID 479 (D): N 118.261 118.261 117.276 0.985 RESID 479 (D): HA 4.117 4.117 4.659 -0.542 RESID 479 (D): C 178.271 178.271 177.554 0.717 RESID 479 (D): CA 56.800 56.800 54.621 2.179 RESID 479 (D): CB 44.009 44.009 40.397 3.612 RESID 479 (D): H 9.024 9.024 8.403 0.621 RESID 480 (G): N 118.424 118.424 110.141 8.283 RESID 480 (G): C 173.823 173.823 174.826 -1.003 RESID 480 (G): CA 45.333 45.333 45.718 -0.384 RESID 480 (G): H 9.769 9.769 9.016 0.753 RESID 481 (Q): N 122.776 122.776 120.713 2.063 RESID 481 (Q): HA 3.951 3.951 4.381 -0.430 RESID 481 (Q): C 174.972 174.972 175.112 -0.140 RESID 481 (Q): CA 56.047 56.047 55.053 0.994 RESID 481 (Q): CB 29.422 29.422 29.829 -0.407 RESID 481 (Q): H 8.226 8.226 7.684 0.542 RESID 482 (E): N 130.376 130.376 126.366 4.010 RESID 482 (E): HA 4.449 4.449 3.971 0.478 RESID 482 (E): C 177.101 177.101 175.778 1.323 RESID 482 (E): CA 56.839 56.839 55.365 1.474 RESID 482 (E): H 9.098 9.098 8.599 0.499 RESID 483 (I): N 126.412 126.412 126.990 -0.578 RESID 483 (I): HA 3.918 3.918 4.111 -0.193 RESID 483 (I): C 173.089 173.089 175.157 -2.068 RESID 483 (I): CA 60.178 60.178 60.428 -0.250 RESID 483 (I): CB 39.723 39.723 39.768 -0.045 RESID 483 (I): H 8.444 8.444 8.468 -0.024 RESID 484 (E): N 129.557 129.557 124.615 4.942 RESID 484 (E): HA 1.320 1.320 1.978 -0.658 RESID 484 (E): C 173.486 173.486 177.434 -3.948 RESID 484 (E): CA 57.090 57.090 55.516 1.574 RESID 484 (E): CB 29.351 29.351 30.543 -1.192 RESID 484 (E): H 6.121 6.121 8.090 -1.969 RESID 485 (L): N 123.598 123.598 125.634 -2.036 RESID 485 (L): HA 3.889 3.889 4.261 -0.372 RESID 485 (L): C 178.027 178.027 178.103 -0.076 RESID 485 (L): CA 59.850 59.850 58.714 1.136 RESID 485 (L): CB 43.257 43.257 41.457 1.800 RESID 485 (L): H 5.797 5.797 8.148 -2.351 RESID 486 (E): N 123.325 123.325 117.517 5.808 RESID 486 (E): HA 3.879 3.879 4.029 -0.150 RESID 486 (E): C 178.236 178.236 178.835 -0.599 RESID 486 (E): CA 59.841 59.841 58.801 1.040 RESID 486 (E): CB 28.316 28.316 28.418 -0.102 RESID 486 (E): H 8.935 8.935 8.850 0.085 RESID 487 (C): N 121.625 121.625 119.904 1.721 RESID 487 (C): HA 3.757 3.757 3.923 -0.166 RESID 487 (C): C 175.782 175.782 176.636 -0.854 RESID 487 (C): CA 61.972 61.972 61.823 0.149 RESID 487 (C): CB 25.537 25.537 27.418 -1.881 RESID 487 (C): H 8.172 8.172 7.817 0.355 RESID 488 (G): N 105.717 105.717 105.811 -0.094 RESID 488 (G): C 174.061 174.061 174.446 -0.385 RESID 488 (G): CA 45.594 45.594 46.260 -0.665 RESID 488 (G): H 8.561 8.561 7.956 0.605 RESID 489 (T): N 118.467 118.467 118.113 0.354 RESID 489 (T): HA 3.298 3.298 3.788 -0.490 RESID 489 (T): C 175.097 175.097 176.257 -1.160 RESID 489 (T): CA 67.528 67.528 66.810 0.718 RESID 489 (T): CB 68.747 68.747 68.510 0.237 RESID 489 (T): H 7.586 7.586 6.826 0.760 RESID 490 (Q): N 117.225 117.225 119.662 -2.437 RESID 490 (Q): HA 3.647 3.647 3.959 -0.312 RESID 490 (Q): C 178.779 178.779 178.469 0.310 RESID 490 (Q): CA 58.612 58.612 58.607 0.005 RESID 490 (Q): CB 28.322 28.322 28.183 0.140 RESID 490 (Q): H 7.846 7.846 7.543 0.303 RESID 491 (L): N 120.185 120.185 118.815 1.370 RESID 491 (L): HA 3.643 3.643 3.840 -0.197 RESID 491 (L): C 178.354 178.354 178.579 -0.225 RESID 491 (L): CA 57.801 57.801 57.348 0.453 RESID 491 (L): CB 41.620 41.620 41.170 0.449 RESID 491 (L): H 8.188 8.188 7.268 0.920 RESID 492 (C): N 115.095 115.095 115.731 -0.636 RESID 492 (C): HA 3.681 3.681 3.831 -0.150 RESID 492 (C): C 177.797 177.797 176.691 1.106 RESID 492 (C): CA 64.202 64.202 62.651 1.550 RESID 492 (C): CB 27.535 27.535 26.938 0.597 RESID 492 (C): H 7.647 7.647 7.280 0.367 RESID 493 (L): N 117.907 117.907 116.818 1.089 RESID 493 (L): HA 4.119 4.119 4.279 -0.160 RESID 493 (L): C 177.479 177.479 177.739 -0.260 RESID 493 (L): CA 56.568 56.568 55.998 0.570 RESID 493 (L): CB 41.404 41.404 41.988 -0.584 RESID 493 (L): H 7.649 7.649 7.169 0.480 RESID 494 (L): N 118.457 118.457 115.320 3.137 RESID 494 (L): HA 4.210 4.210 4.490 -0.280 RESID 494 (L): C 178.155 178.155 177.031 1.124 RESID 494 (L): CA 55.649 55.649 54.532 1.117 RESID 494 (L): CB 43.837 43.837 42.224 1.613 RESID 494 (L): H 7.559 7.559 7.202 0.357 RESID 495 (F): N 117.017 117.017 120.843 -3.826 RESID 495 (F): HA 4.249 4.249 4.500 -0.251 RESID 495 (F): CA 58.019 58.019 57.440 0.579 RESID 495 (F): CB 38.803 38.803 39.020 -0.217 RESID 495 (F): H 7.297 7.297 7.580 -0.283 RESID 496 (P): HA 4.790 4.790 4.711 0.079 RESID 496 (P): CA 60.936 60.936 61.505 -0.569 RESID 496 (P): CB 30.646 30.646 31.464 -0.818 RESID 497 (P): HA 4.487 4.487 4.553 -0.066 RESID 497 (P): C 177.429 177.429 177.052 0.377 RESID 497 (P): CA 62.386 62.386 62.492 -0.106 RESID 497 (P): CB 32.199 32.199 32.704 -0.505 RESID 498 (D): N 122.191 122.191 119.915 2.276 RESID 498 (D): HA 4.560 4.560 4.539 0.021 RESID 498 (D): C 176.583 176.583 177.393 -0.810 RESID 498 (D): CA 55.116 55.116 53.710 1.406 RESID 498 (D): CB 42.236 42.236 39.728 2.508 RESID 498 (D): H 8.708 8.708 8.817 -0.109 RESID 499 (E): N 120.236 120.236 119.592 0.644 RESID 499 (E): HA 4.330 4.330 4.136 0.194 RESID 499 (E): C 176.304 176.304 178.229 -1.925 RESID 499 (E): CA 56.341 56.341 58.555 -2.214 RESID 499 (E): CB 30.082 30.082 28.934 1.148 RESID 499 (E): H 8.590 8.590 8.810 -0.220 RESID 500 (S): N 116.795 116.795 115.110 1.685 RESID 500 (S): HA 4.442 4.442 4.333 0.109 RESID 500 (S): C 174.292 174.292 175.584 -1.292 RESID 500 (S): CA 58.382 58.382 60.620 -2.238 RESID 500 (S): CB 63.744 63.744 63.147 0.598 RESID 500 (S): H 8.297 8.297 8.169 0.128 RESID 501 (I): N 121.975 121.975 121.146 0.829 RESID 501 (I): HA 4.231 4.231 4.031 0.200 RESID 501 (I): C 175.043 175.043 176.699 -1.656 RESID 501 (I): CA 60.977 60.977 62.157 -1.179 RESID 501 (I): CB 38.957 38.957 38.261 0.696 RESID 501 (I): H 8.053 8.053 7.830 0.223 N HA C CA CB H RESID 350 (K): ----- -0.002 ----- -0.227 0.432 ----- RESID 351 (L): -2.735 -0.121 -0.468 0.110 0.364 0.242 RESID 352 (K): -2.537 -0.210 0.330 1.155 0.321 0.266 RESID 353 (S): -0.547 0.026 0.597 0.283 -0.077 0.223 RESID 354 (V): 2.555 0.027 -1.161 -0.952 -0.389 -0.066 RESID 355 (L): -1.622 -0.280 -0.677 -1.870 1.022 0.183 RESID 356 (Q): 4.110 -0.254 -1.167 -0.344 -0.360 -0.608 RESID 357 (D): 4.314 -0.501 -1.096 1.073 -3.213 1.196 RESID 358 (A): -4.167 0.054 1.411 -0.351 0.421 -1.165 RESID 359 (R): -4.678 0.013 -1.043 -0.935 1.581 -0.517 RESID 360 (F): -1.482 -0.142 -0.393 -0.342 1.961 0.809 RESID 361 (F): -0.596 -0.367 -1.037 -0.046 -0.853 -0.252 RESID 362 (L): 0.379 -0.043 -0.858 -0.627 1.016 -0.130 RESID 363 (I): 0.815 0.129 0.523 -2.883 -0.205 -0.128 RESID 364 (K): -1.655 0.492 -2.521 -3.914 -2.627 0.684 RESID 365 (S): -8.667 -0.951 3.120 -3.795 0.552 -1.770 RESID 366 (N): 4.391 0.088 ----- 0.174 -0.833 1.079 RESID 367 (N): -3.366 0.253 ----- -0.302 0.125 0.477 RESID 368 (H): ----- -0.174 1.819 0.423 1.345 ----- RESID 369 (E): 4.347 -0.149 1.131 2.081 -0.216 1.204 RESID 370 (N): 0.274 0.313 0.791 -0.927 -1.234 1.032 RESID 371 (V): 1.149 0.279 -0.048 -0.239 -0.816 -0.625 RESID 372 (S): 1.702 -0.060 0.967 0.626 -1.174 0.400 RESID 373 (L): 2.630 0.071 0.814 1.177 0.169 0.121 RESID 374 (A): 2.202 0.242 3.675 0.928 1.850 0.623 RESID 375 (K): 3.371 -0.478 -0.548 1.100 1.337 0.680 RESID 376 (A): 1.171 0.091 1.165 0.141 0.699 0.098 RESID 377 (K): -1.874 0.014 0.025 0.517 0.621 1.110 RESID 378 (G): 1.780 ----- 1.609 1.830 ----- -0.027 RESID 379 (V): -2.562 0.292 0.285 -1.805 2.062 -0.589 RESID 380 (W): -5.575 0.368 -0.062 -0.161 1.023 0.126 RESID 381 (S): 5.218 ----- -3.034 1.311 1.450 -1.406 RESID 382 (T): 2.610 0.583 ----- -1.790 -0.146 0.860 RESID 383 (L): 1.980 0.198 ----- -0.525 -0.820 -0.671 RESID 384 (P): ----- 0.229 0.666 1.237 0.810 ----- RESID 385 (V): 0.404 -0.116 1.309 1.414 -0.504 0.317 RESID 386 (N): 1.193 0.036 -1.009 -1.007 -0.381 -0.596 RESID 387 (E): 4.954 -0.165 -0.455 -0.483 0.210 0.261 RESID 388 (K): -2.969 0.147 0.106 -0.059 -0.040 -0.265 RESID 389 (K): -1.094 -0.051 0.281 0.321 0.208 -0.200 RESID 390 (L): 0.778 0.074 -0.073 0.484 0.062 0.479 RESID 391 (N): 0.624 0.277 0.282 0.712 -0.485 0.209 RESID 392 (L): -1.771 -0.083 ----- 0.250 -0.109 -0.331 RESID 393 (A): 0.789 -0.031 -0.453 0.189 0.262 0.198 RESID 394 (F): 0.331 -0.180 0.939 0.612 -0.238 1.301 RESID 395 (R): -2.973 -0.011 -0.370 0.315 1.010 -0.255 RESID 396 (S): -2.628 0.115 0.044 -1.087 1.035 -0.126 RESID 397 (A): 3.572 0.075 1.358 0.116 0.440 0.659 RESID 398 (R): 1.845 -0.096 1.596 -0.097 -0.521 0.029 RESID 399 (S): 0.320 -0.019 -0.495 -1.270 -0.446 -0.763 RESID 400 (V): 4.551 -0.385 -1.114 -0.281 -1.829 0.291 RESID 401 (I): 2.909 ----- -0.797 -1.604 -2.775 0.096 RESID 402 (L): -0.445 0.041 ----- -1.418 0.278 0.016 RESID 403 (I): 1.707 -0.112 -0.632 0.484 0.015 -0.149 RESID 404 (F): -2.560 ----- 2.107 0.840 1.964 -0.737 RESID 405 (S): -0.767 0.222 1.898 -0.612 -2.584 0.391 RESID 406 (V): 8.418 -0.784 1.020 2.655 -3.039 1.451 RESID 407 (R): 5.349 0.296 -3.418 -2.237 1.690 1.345 RESID 408 (E): 3.204 -0.133 -0.343 1.839 -1.781 0.002 RESID 409 (S): -0.803 -0.113 0.638 0.848 1.184 0.815 RESID 410 (G): 2.653 ----- -0.140 0.156 ----- 1.345 RESID 411 (K): -1.285 -0.491 -0.202 -0.310 3.059 -0.450 RESID 412 (F): -4.587 0.321 0.805 -1.265 2.882 0.024 RESID 413 (Q): -1.584 -0.194 -2.440 2.084 -1.205 -0.213 RESID 414 (G): -2.442 ----- 0.169 -0.940 ----- -0.463 RESID 415 (F): -3.500 0.033 0.628 1.600 0.054 1.439 RESID 416 (A): 3.150 -0.069 -1.386 -0.645 2.142 0.336 RESID 417 (R): -1.151 0.210 0.416 -0.946 0.586 0.302 RESID 418 (L): 1.000 0.085 1.147 0.471 2.371 0.436 RESID 419 (S): -1.369 0.517 -0.706 -1.912 0.996 0.197 RESID 420 (S): 3.012 -0.203 -1.881 0.300 2.470 0.176 RESID 421 (E): -7.170 0.209 1.087 -0.229 1.059 -0.751 RESID 422 (S): 4.302 -1.354 0.167 -2.125 -1.972 0.823 RESID 423 (H): -2.371 0.016 ----- -0.748 -0.493 0.174 RESID 424 (H): ----- ----- ----- 1.572 0.984 ----- RESID 425 (G): 2.426 ----- ----- 1.101 ----- 1.520 RESID 426 (G): 0.854 ----- ----- -0.430 ----- 1.046 RESID 427 (S): 1.272 -0.021 ----- 0.406 -1.163 -0.047 RESID 428 (P): ----- -0.274 ----- 0.530 -0.421 ----- RESID 429 (I): 3.199 -0.429 ----- -2.237 -0.834 -0.379 RESID 430 (H): 3.279 0.169 0.146 -0.765 0.020 -0.176 RESID 431 (W): -1.224 -0.093 0.118 0.004 1.400 -0.211 RESID 432 (V): 1.592 -0.081 1.753 0.636 -0.524 1.441 RESID 433 (L): 1.193 -0.064 ----- -0.938 0.640 0.427 RESID 434 (P): ----- -0.045 -1.225 -0.357 0.306 ----- RESID 435 (A): 1.152 -0.061 ----- 0.267 -0.874 -0.071 RESID 436 (G): 0.895 ----- -0.652 -0.189 ----- 0.079 RESID 437 (M): 0.439 -0.011 0.034 0.209 0.083 0.240 RESID 438 (S): -0.357 -0.072 ----- -0.260 -0.092 -0.569 RESID 439 (A): -2.329 -0.363 ----- 0.693 -0.846 -0.064 RESID 440 (K): ----- -0.060 0.754 -0.267 0.303 ----- RESID 441 (M): 2.315 -0.298 -0.903 1.706 -0.492 -0.016 RESID 442 (L): -1.661 -0.188 -0.916 -0.697 -1.466 -0.798 RESID 443 (G): 0.484 ----- -1.064 0.902 ----- -1.262 RESID 444 (G): -1.018 ----- ----- 0.143 ----- 0.142 RESID 445 (V): 1.875 0.256 0.298 -1.812 1.833 0.879 RESID 446 (F): 3.720 -0.827 0.531 2.980 -0.351 1.502 RESID 447 (K): -0.494 0.115 -0.870 -0.844 -0.220 -1.107 RESID 448 (I): -1.556 -0.272 -1.376 0.133 -1.227 -0.752 RESID 449 (D): -1.938 0.014 1.303 -0.521 -0.113 0.143 RESID 450 (W): -0.928 -0.829 ----- 2.317 -0.473 0.112 RESID 451 (I): 0.389 0.169 -0.734 -0.966 0.581 0.553 RESID 452 (C): 1.600 0.128 0.430 0.332 -0.740 0.219 RESID 453 (R): 4.574 0.085 -1.576 0.169 0.166 1.433 RESID 454 (R): 0.653 -0.020 -2.212 -0.466 0.528 0.404 RESID 455 (E): -8.053 -0.110 1.071 -1.298 1.239 -0.873 RESID 456 (L): -1.766 -0.084 ----- -0.737 1.773 -0.601 RESID 457 (P): ----- -0.155 ----- 0.081 0.038 ----- RESID 458 (F): -3.134 ----- ----- -4.969 -2.054 -0.553 RESID 459 (T): ----- 0.235 0.878 -0.591 -0.371 ----- RESID 460 (K): -0.862 0.127 -1.045 -0.443 0.063 -0.154 RESID 461 (S): -2.338 -0.068 1.105 0.224 2.063 0.483 RESID 462 (A): 0.100 1.172 -1.138 0.899 0.783 0.039 RESID 463 (H): 0.310 0.036 -0.229 0.116 0.781 0.658 RESID 464 (L): 2.112 -0.036 -0.385 -0.298 -0.796 0.128 RESID 465 (T): 4.046 -0.499 -0.789 -1.359 -1.825 0.106 RESID 466 (N): -0.633 -0.002 ----- -1.675 1.988 -0.027 RESID 467 (P): ----- -0.375 -0.282 0.310 0.634 ----- RESID 468 (W): -2.963 0.513 -0.765 -1.472 0.110 -0.725 RESID 469 (N): 2.431 0.332 -0.688 -1.359 -2.754 0.397 RESID 470 (E): -5.485 -0.477 -0.844 0.265 -0.171 -0.198 RESID 471 (H): -6.791 -1.017 -0.274 1.183 -0.701 -0.664 RESID 472 (K): -0.336 -0.189 ----- 1.290 -0.066 -0.088 RESID 473 (P): ----- -0.022 ----- 0.120 0.338 ----- RESID 474 (V): 1.116 0.097 -4.363 -1.060 0.012 -0.089 RESID 475 (K): -3.825 -0.633 -1.646 -0.281 -3.221 -0.884 RESID 476 (I): 2.112 -0.249 -0.702 0.088 -1.584 0.722 RESID 477 (G): 7.035 ----- -2.095 1.144 ----- -0.778 RESID 478 (R): 3.399 0.002 -1.465 -0.930 0.707 0.227 RESID 479 (D): 0.985 -0.542 0.717 2.179 3.612 0.621 RESID 480 (G): 8.283 ----- -1.003 -0.384 ----- 0.753 RESID 481 (Q): 2.063 -0.430 -0.140 0.994 -0.407 0.542 RESID 482 (E): 4.010 0.478 1.323 1.474 ----- 0.499 RESID 483 (I): -0.578 -0.193 -2.068 -0.250 -0.045 -0.024 RESID 484 (E): 4.942 -0.658 -3.948 1.574 -1.192 -1.969 RESID 485 (L): -2.036 -0.372 -0.076 1.136 1.800 -2.351 RESID 486 (E): 5.808 -0.150 -0.599 1.040 -0.102 0.085 RESID 487 (C): 1.721 -0.166 -0.854 0.149 -1.881 0.355 RESID 488 (G): -0.094 ----- -0.385 -0.665 ----- 0.605 RESID 489 (T): 0.354 -0.490 -1.160 0.718 0.237 0.760 RESID 490 (Q): -2.437 -0.312 0.310 0.005 0.140 0.303 RESID 491 (L): 1.370 -0.197 -0.225 0.453 0.449 0.920 RESID 492 (C): -0.636 -0.150 1.106 1.550 0.597 0.367 RESID 493 (L): 1.089 -0.160 -0.260 0.570 -0.584 0.480 RESID 494 (L): 3.137 -0.280 1.124 1.117 1.613 0.357 RESID 495 (F): -3.826 -0.251 ----- 0.579 -0.217 -0.283 RESID 496 (P): ----- 0.079 ----- -0.569 -0.818 ----- RESID 497 (P): ----- -0.066 0.377 -0.106 -0.505 ----- RESID 498 (D): 2.276 0.021 -0.810 1.406 2.508 -0.109 RESID 499 (E): 0.644 0.194 -1.925 -2.214 1.148 -0.220 RESID 500 (S): 1.685 0.109 -1.292 -2.238 0.598 0.128 RESID 501 (I): 0.829 0.200 -1.656 -1.179 0.696 0.223 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 139 Average Difference: -0.381 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 157 Average Difference: 0.079 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.285 ppm Count: 124 Average Difference: 0.213 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 153 Average Difference: 0.073 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 141 Average Difference: -0.100 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 139 Average Difference: -0.109 +/- 0.695 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.259 0.026 RESID 348 (T): CA 62.540 62.540 63.747 -1.207 RESID 348 (T): CB 69.602 69.602 68.658 0.944 RESID 350 (K): HA 4.170 4.170 4.422 -0.252 RESID 350 (K): CA 58.474 58.474 56.880 1.593 RESID 350 (K): CB 32.279 32.279 34.176 -1.897 RESID 351 (L): N 120.213 120.213 123.025 -2.812 RESID 351 (L): HA 4.100 4.100 4.181 -0.081 RESID 351 (L): C 177.903 177.903 177.716 0.187 RESID 351 (L): CA 57.512 57.512 58.089 -0.577 RESID 351 (L): CB 41.589 41.589 41.629 -0.040 RESID 351 (L): H 8.024 8.024 8.206 -0.182 RESID 352 (K): N 116.917 116.917 118.989 -2.072 RESID 352 (K): HA 3.787 3.787 3.978 -0.191 RESID 352 (K): C 179.038 179.038 178.771 0.267 RESID 352 (K): CA 59.975 59.975 58.917 1.058 RESID 352 (K): CB 31.965 31.965 31.552 0.413 RESID 352 (K): H 8.058 8.058 8.005 0.053 RESID 353 (S): N 112.249 112.249 113.346 -1.097 RESID 353 (S): HA 4.260 4.260 4.219 0.041 RESID 353 (S): C 176.897 176.897 176.654 0.243 RESID 353 (S): CA 61.161 61.161 61.369 -0.208 RESID 353 (S): CB 63.077 63.077 62.922 0.155 RESID 353 (S): H 7.844 7.844 7.603 0.241 RESID 354 (V): N 119.186 119.186 118.439 0.747 RESID 354 (V): HA 4.017 4.017 3.915 0.102 RESID 354 (V): C 176.094 176.094 177.060 -0.966 RESID 354 (V): CA 63.999 63.999 65.925 -1.926 RESID 354 (V): CB 31.878 31.878 31.722 0.156 RESID 354 (V): H 7.685 7.685 7.889 -0.204 RESID 355 (L): N 115.840 115.840 117.343 -1.503 RESID 355 (L): HA 4.037 4.037 4.324 -0.287 RESID 355 (L): C 177.550 177.550 178.244 -0.694 RESID 355 (L): CA 54.949 54.949 56.864 -1.915 RESID 355 (L): CB 41.746 41.746 40.718 1.028 RESID 355 (L): H 7.422 7.422 7.264 0.158 RESID 356 (Q): N 119.443 119.443 115.380 4.063 RESID 356 (Q): HA 3.962 3.962 4.204 -0.242 RESID 356 (Q): C 175.804 175.804 177.018 -1.214 RESID 356 (Q): CA 57.267 57.267 57.638 -0.371 RESID 356 (Q): CB 28.681 28.681 29.054 -0.373 RESID 356 (Q): H 7.068 7.068 7.662 -0.594 RESID 357 (D): N 121.863 121.863 117.288 4.575 RESID 357 (D): HA 4.309 4.309 4.816 -0.507 RESID 357 (D): C 173.997 173.997 174.976 -0.979 RESID 357 (D): CA 55.237 55.237 54.146 1.091 RESID 357 (D): CB 40.328 40.328 43.506 -3.178 RESID 357 (D): H 9.042 9.042 7.866 1.176 RESID 358 (A): N 119.763 119.763 123.807 -4.044 RESID 358 (A): HA 4.611 4.611 4.503 0.108 RESID 358 (A): C 177.500 177.500 176.023 1.477 RESID 358 (A): CA 51.476 51.476 51.812 -0.336 RESID 358 (A): CB 20.108 20.108 19.702 0.406 RESID 358 (A): H 6.955 6.955 8.038 -1.083 RESID 359 (R): N 114.874 114.874 119.480 -4.606 RESID 359 (R): HA 4.623 4.623 4.606 0.017 RESID 359 (R): C 174.269 174.269 175.342 -1.073 RESID 359 (R): CA 54.279 54.279 55.225 -0.946 RESID 359 (R): CB 33.639 33.639 32.053 1.586 RESID 359 (R): H 7.749 7.749 8.324 -0.575 RESID 360 (F): N 119.607 119.607 121.029 -1.422 RESID 360 (F): HA 5.268 5.268 5.362 -0.094 RESID 360 (F): C 174.957 174.957 175.321 -0.364 RESID 360 (F): CA 56.423 56.423 56.858 -0.435 RESID 360 (F): CB 43.358 43.358 41.436 1.922 RESID 360 (F): H 8.975 8.975 8.203 0.772 RESID 361 (F): N 119.346 119.346 119.923 -0.577 RESID 361 (F): HA 4.929 4.929 5.328 -0.399 RESID 361 (F): C 173.329 173.329 174.430 -1.101 RESID 361 (F): CA 56.478 56.478 56.499 -0.021 RESID 361 (F): CB 42.471 42.471 43.199 -0.728 RESID 361 (F): H 9.111 9.111 9.458 -0.347 RESID 362 (L): N 125.607 125.607 125.656 -0.049 RESID 362 (L): HA 4.604 4.604 4.672 -0.068 RESID 362 (L): C 174.016 174.016 174.886 -0.870 RESID 362 (L): CA 54.128 54.128 54.775 -0.647 RESID 362 (L): CB 44.265 44.265 43.011 1.254 RESID 362 (L): H 9.005 9.005 9.129 -0.124 RESID 363 (I): N 129.378 129.378 128.477 0.901 RESID 363 (I): HA 4.538 4.538 5.169 -0.631 RESID 363 (I): C 175.051 175.051 175.379 -0.328 RESID 363 (I): CA 55.741 55.741 57.916 -2.175 RESID 363 (I): CB 37.090 37.090 38.664 -1.574 RESID 363 (I): H 8.980 8.980 9.028 -0.048 RESID 364 (K): N 125.419 125.419 126.180 -0.761 RESID 364 (K): HA 5.481 5.481 5.173 0.308 RESID 364 (K): C 173.706 173.706 175.715 -2.009 RESID 364 (K): CA 50.279 50.279 53.460 -3.181 RESID 364 (K): CB 31.234 31.234 35.921 -4.687 RESID 364 (K): H 9.255 9.255 9.005 0.250 RESID 365 (S): N 105.270 105.270 113.828 -8.558 RESID 365 (S): HA 3.830 3.830 4.760 -0.930 RESID 365 (S): C 176.937 176.937 173.696 3.241 RESID 365 (S): CA 53.266 53.266 57.096 -3.830 RESID 365 (S): CB 66.038 66.038 65.396 0.642 RESID 365 (S): H 6.465 6.465 7.994 -1.529 RESID 366 (N): N 127.222 127.222 122.725 4.497 RESID 366 (N): HA 4.750 4.750 4.768 -0.018 RESID 366 (N): CA 54.382 54.382 53.976 0.406 RESID 366 (N): CB 38.115 38.115 38.933 -0.818 RESID 366 (N): H 10.060 10.060 8.959 1.101 RESID 367 (N): N 112.125 112.125 116.123 -3.998 RESID 367 (N): HA 5.078 5.078 4.946 0.132 RESID 367 (N): CA 51.938 51.938 51.775 0.163 RESID 367 (N): CB 41.274 41.274 41.723 -0.449 RESID 367 (N): H 8.180 8.180 7.873 0.307 RESID 368 (H): HA 4.333 4.333 4.464 -0.131 RESID 368 (H): C 178.715 178.715 177.080 1.635 RESID 368 (H): CA 59.472 59.472 60.356 -0.884 RESID 368 (H): CB 31.436 31.436 30.059 1.377 RESID 369 (E): N 124.076 124.076 119.919 4.157 RESID 369 (E): HA 4.074 4.074 4.189 -0.115 RESID 369 (E): C 180.139 180.139 178.857 1.282 RESID 369 (E): CA 61.829 61.829 60.362 1.467 RESID 369 (E): CB 28.763 28.763 28.880 -0.117 RESID 369 (E): H 10.248 10.248 9.083 1.165 RESID 370 (N): N 118.192 118.192 117.798 0.394 RESID 370 (N): HA 5.215 5.215 4.895 0.320 RESID 370 (N): C 178.685 178.685 177.698 0.987 RESID 370 (N): CA 55.950 55.950 56.915 -0.965 RESID 370 (N): CB 37.157 37.157 38.468 -1.311 RESID 370 (N): H 9.055 9.055 7.975 1.080 RESID 371 (V): N 121.762 121.762 120.324 1.438 RESID 371 (V): HA 3.969 3.969 3.771 0.198 RESID 371 (V): C 177.322 177.322 177.559 -0.237 RESID 371 (V): CA 66.705 66.705 67.079 -0.374 RESID 371 (V): CB 30.971 30.971 31.777 -0.806 RESID 371 (V): H 7.195 7.195 7.799 -0.604 RESID 372 (S): N 117.428 117.428 115.598 1.830 RESID 372 (S): HA 4.056 4.056 4.123 -0.067 RESID 372 (S): C 177.806 177.806 176.921 0.885 RESID 372 (S): CA 62.119 62.119 61.439 0.680 RESID 372 (S): CB 62.027 62.027 63.108 -1.081 RESID 372 (S): H 8.386 8.386 8.324 0.062 RESID 373 (L): N 125.046 125.046 122.510 2.536 RESID 373 (L): HA 4.207 4.207 4.154 0.053 RESID 373 (L): C 178.848 178.848 178.056 0.792 RESID 373 (L): CA 58.703 58.703 57.590 1.113 RESID 373 (L): CB 42.351 42.351 42.139 0.212 RESID 373 (L): H 8.475 8.475 8.278 0.197 RESID 374 (A): N 123.286 123.286 121.419 1.867 RESID 374 (A): HA 4.816 4.816 4.599 0.217 RESID 374 (A): C 183.318 183.318 179.610 3.708 RESID 374 (A): CA 56.193 56.193 55.307 0.886 RESID 374 (A): CB 21.213 21.213 19.372 1.841 RESID 374 (A): H 8.740 8.740 8.284 0.456 RESID 375 (K): N 120.307 120.307 117.027 3.280 RESID 375 (K): HA 3.166 3.166 3.643 -0.477 RESID 375 (K): C 177.408 177.408 177.955 -0.547 RESID 375 (K): CA 59.449 59.449 58.363 1.086 RESID 375 (K): CB 32.737 32.737 31.393 1.344 RESID 375 (K): H 8.393 8.393 7.757 0.636 RESID 376 (A): N 121.591 121.591 121.057 0.534 RESID 376 (A): HA 4.259 4.259 4.161 0.098 RESID 376 (A): C 180.136 180.136 179.340 0.796 RESID 376 (A): CA 54.240 54.240 54.233 0.007 RESID 376 (A): CB 19.323 19.323 18.649 0.673 RESID 376 (A): H 7.691 7.691 7.566 0.125 RESID 377 (K): N 113.573 113.573 116.367 -2.794 RESID 377 (K): HA 4.497 4.497 4.418 0.079 RESID 377 (K): C 177.469 177.469 177.443 0.026 RESID 377 (K): CA 55.804 55.804 55.551 0.253 RESID 377 (K): CB 34.569 34.569 33.313 1.256 RESID 377 (K): H 8.661 8.661 7.811 0.850 RESID 378 (G): N 110.593 110.593 109.571 1.022 RESID 378 (G): C 174.883 174.883 173.401 1.482 RESID 378 (G): CA 48.078 48.078 46.190 1.888 RESID 378 (G): H 8.507 8.507 8.531 -0.024 RESID 379 (V): N 109.376 109.376 112.063 -2.687 RESID 379 (V): HA 5.845 5.845 5.595 0.250 RESID 379 (V): C 174.006 174.006 173.731 0.275 RESID 379 (V): CA 57.896 57.896 59.628 -1.732 RESID 379 (V): CB 37.372 37.372 35.348 2.024 RESID 379 (V): H 7.177 7.177 7.743 -0.566 RESID 380 (W): N 114.912 114.912 120.651 -5.739 RESID 380 (W): HA 5.597 5.597 5.236 0.361 RESID 380 (W): C 173.146 173.146 173.077 0.069 RESID 380 (W): CA 56.650 56.650 56.516 0.134 RESID 380 (W): CB 34.891 34.891 33.876 1.015 RESID 380 (W): H 8.967 8.967 8.856 0.111 RESID 381 (S): N 121.164 121.164 116.743 4.421 RESID 381 (S): C 169.071 169.071 171.914 -2.843 RESID 381 (S): CA 58.171 58.171 56.507 1.664 RESID 381 (S): CB 67.410 67.410 64.099 3.311 RESID 381 (S): H 5.088 5.088 6.571 -1.483 RESID 382 (T): N 118.263 118.263 116.994 1.269 RESID 382 (T): HA 4.808 4.808 4.186 0.622 RESID 382 (T): CA 58.014 58.014 60.109 -2.095 RESID 382 (T): CB 70.265 70.265 70.305 -0.040 RESID 382 (T): H 9.358 9.358 8.246 1.112 RESID 383 (L): N 122.995 122.995 121.806 1.189 RESID 383 (L): HA 4.646 4.646 4.615 0.031 RESID 383 (L): CA 53.693 53.693 54.468 -0.774 RESID 383 (L): CB 40.472 40.472 40.950 -0.478 RESID 383 (L): H 7.922 7.922 8.740 -0.818 RESID 384 (P): HA 4.412 4.412 4.180 0.232 RESID 384 (P): C 179.424 179.424 178.740 0.684 RESID 384 (P): CA 66.970 66.970 65.658 1.312 RESID 384 (P): CB 32.528 32.528 31.776 0.753 RESID 385 (V): N 117.084 117.084 116.690 0.394 RESID 385 (V): HA 3.764 3.764 3.904 -0.140 RESID 385 (V): C 178.457 178.457 177.279 1.178 RESID 385 (V): CA 66.430 66.430 65.042 1.388 RESID 385 (V): CB 31.373 31.373 31.624 -0.251 RESID 385 (V): H 8.428 8.428 8.212 0.216 RESID 386 (N): N 119.648 119.648 118.952 0.696 RESID 386 (N): HA 4.633 4.633 4.571 0.062 RESID 386 (N): C 176.591 176.591 177.760 -1.169 RESID 386 (N): CA 54.530 54.530 55.869 -1.339 RESID 386 (N): CB 37.895 37.895 38.189 -0.294 RESID 386 (N): H 7.325 7.325 7.883 -0.558 RESID 387 (E): N 125.658 125.658 120.112 5.546 RESID 387 (E): HA 3.854 3.854 4.138 -0.284 RESID 387 (E): C 177.917 177.917 178.449 -0.532 RESID 387 (E): CA 59.232 59.232 59.674 -0.442 RESID 387 (E): CB 29.608 29.608 29.410 0.198 RESID 387 (E): H 8.986 8.986 8.584 0.402 RESID 388 (K): N 116.892 116.892 119.551 -2.659 RESID 388 (K): HA 4.156 4.156 4.044 0.112 RESID 388 (K): C 178.772 178.772 178.515 0.257 RESID 388 (K): CA 59.415 59.415 59.047 0.368 RESID 388 (K): CB 32.312 32.312 32.136 0.176 RESID 388 (K): H 7.490 7.490 7.757 -0.267 RESID 389 (K): N 118.355 118.355 119.648 -1.293 RESID 389 (K): HA 4.004 4.004 4.098 -0.094 RESID 389 (K): C 179.471 179.471 179.139 0.332 RESID 389 (K): CA 59.629 59.629 59.355 0.274 RESID 389 (K): CB 32.627 32.627 32.457 0.170 RESID 389 (K): H 7.202 7.202 7.515 -0.313 RESID 390 (L): N 120.598 120.598 119.696 0.902 RESID 390 (L): HA 3.529 3.529 3.439 0.090 RESID 390 (L): C 178.770 178.770 178.815 -0.045 RESID 390 (L): CA 57.752 57.752 57.200 0.552 RESID 390 (L): CB 41.326 41.326 41.232 0.094 RESID 390 (L): H 8.476 8.476 8.093 0.383 RESID 391 (N): N 118.795 118.795 118.350 0.445 RESID 391 (N): HA 4.760 4.760 4.472 0.288 RESID 391 (N): C 178.298 178.298 177.943 0.355 RESID 391 (N): CA 56.637 56.637 55.920 0.717 RESID 391 (N): CB 37.921 37.921 38.266 -0.345 RESID 391 (N): H 8.327 8.327 8.012 0.315 RESID 392 (L): N 118.602 118.602 119.974 -1.372 RESID 392 (L): HA 4.065 4.065 4.156 -0.091 RESID 392 (L): CA 57.821 57.821 57.519 0.302 RESID 392 (L): CB 41.588 41.588 41.748 -0.161 RESID 392 (L): H 7.827 7.827 7.917 -0.090 RESID 393 (A): N 122.947 122.947 121.250 1.697 RESID 393 (A): HA 4.077 4.077 4.078 -0.001 RESID 393 (A): C 178.807 178.807 178.916 -0.109 RESID 393 (A): CA 55.075 55.075 54.663 0.412 RESID 393 (A): CB 18.344 18.344 18.336 0.008 RESID 393 (A): H 8.175 8.175 7.974 0.201 RESID 394 (F): N 118.422 118.422 118.452 -0.030 RESID 394 (F): HA 3.943 3.943 4.165 -0.222 RESID 394 (F): C 177.226 177.226 176.987 0.239 RESID 394 (F): CA 61.467 61.467 60.819 0.648 RESID 394 (F): CB 38.916 38.916 39.123 -0.207 RESID 394 (F): H 8.874 8.874 7.576 1.298 RESID 395 (R): N 112.973 112.973 116.322 -3.349 RESID 395 (R): HA 4.084 4.084 4.105 -0.021 RESID 395 (R): C 176.872 176.872 177.265 -0.393 RESID 395 (R): CA 57.090 57.090 57.108 -0.018 RESID 395 (R): CB 31.083 31.083 30.115 0.968 RESID 395 (R): H 7.380 7.380 7.676 -0.296 RESID 396 (S): N 112.074 112.074 113.857 -1.783 RESID 396 (S): HA 4.538 4.538 4.408 0.130 RESID 396 (S): C 173.255 173.255 173.373 -0.118 RESID 396 (S): CA 58.687 58.687 58.702 -0.015 RESID 396 (S): CB 64.967 64.967 63.949 1.018 RESID 396 (S): H 7.595 7.595 7.679 -0.084 RESID 397 (A): N 124.284 124.284 120.562 3.722 RESID 397 (A): HA 4.649 4.649 4.604 0.045 RESID 397 (A): C 177.289 177.289 175.616 1.673 RESID 397 (A): CA 50.968 50.968 51.032 -0.064 RESID 397 (A): CB 21.302 21.302 20.844 0.458 RESID 397 (A): H 7.836 7.836 7.116 0.720 RESID 398 (R): N 121.621 121.621 119.593 2.028 RESID 398 (R): HA 3.941 3.941 4.057 -0.116 RESID 398 (R): C 176.848 176.848 175.696 1.152 RESID 398 (R): CA 58.279 58.279 58.061 0.218 RESID 398 (R): CB 30.377 30.377 30.931 -0.554 RESID 398 (R): H 8.762 8.762 8.545 0.217 RESID 399 (S): N 109.404 109.404 108.959 0.445 RESID 399 (S): HA 4.589 4.589 4.579 0.010 RESID 399 (S): C 171.564 171.564 171.836 -0.272 RESID 399 (S): CA 57.202 57.202 57.090 0.112 RESID 399 (S): CB 66.275 66.275 64.597 1.677 RESID 399 (S): H 7.012 7.012 7.749 -0.737 RESID 400 (V): N 126.207 126.207 123.124 3.083 RESID 400 (V): HA 4.497 4.497 4.976 -0.479 RESID 400 (V): C 173.507 173.507 174.454 -0.947 RESID 400 (V): CA 61.262 61.262 60.716 0.546 RESID 400 (V): CB 32.847 32.847 34.914 -2.067 RESID 400 (V): H 9.136 9.136 8.795 0.341 RESID 401 (I): N 128.834 128.834 127.004 1.830 RESID 401 (I): C 173.823 173.823 174.881 -1.058 RESID 401 (I): CA 57.194 57.194 58.453 -1.259 RESID 401 (I): CB 36.857 36.857 38.608 -1.752 RESID 401 (I): H 9.189 9.189 9.091 0.098 RESID 402 (L): N 126.903 126.903 128.140 -1.237 RESID 402 (L): HA 4.837 4.837 4.595 0.242 RESID 402 (L): CA 52.450 52.450 54.149 -1.699 RESID 402 (L): CB 42.632 42.632 41.814 0.818 RESID 402 (L): H 9.174 9.174 9.161 0.013 RESID 403 (I): N 124.568 124.568 123.329 1.239 RESID 403 (I): HA 4.509 4.509 4.659 -0.150 RESID 403 (I): C 174.651 174.651 175.512 -0.861 RESID 403 (I): CA 60.833 60.833 60.403 0.430 RESID 403 (I): CB 38.998 38.998 38.604 0.394 RESID 403 (I): H 8.860 8.860 9.069 -0.209 RESID 404 (F): N 125.452 125.452 128.410 -2.958 RESID 404 (F): C 178.143 178.143 175.818 2.325 RESID 404 (F): CA 58.793 58.793 58.788 0.005 RESID 404 (F): CB 42.522 42.522 40.263 2.259 RESID 404 (F): H 8.640 8.640 9.312 -0.672 RESID 405 (S): N 114.931 114.931 115.038 -0.107 RESID 405 (S): HA 5.702 5.702 5.208 0.494 RESID 405 (S): C 174.559 174.559 172.823 1.736 RESID 405 (S): CA 56.143 56.143 57.471 -1.328 RESID 405 (S): CB 63.617 63.617 66.014 -2.397 RESID 405 (S): H 9.301 9.301 8.373 0.928 RESID 406 (V): N 131.645 131.645 123.172 8.473 RESID 406 (V): HA 3.967 3.967 4.734 -0.767 RESID 406 (V): C 177.547 177.547 176.229 1.318 RESID 406 (V): CA 62.888 62.888 60.585 2.303 RESID 406 (V): CB 31.933 31.933 34.022 -2.089 RESID 406 (V): H 9.535 9.535 8.083 1.452 RESID 407 (R): N 131.551 131.551 126.766 4.785 RESID 407 (R): HA 4.298 4.298 4.003 0.295 RESID 407 (R): C 175.157 175.157 177.756 -2.599 RESID 407 (R): CA 58.080 58.080 59.957 -1.877 RESID 407 (R): CB 31.978 31.978 30.450 1.528 RESID 407 (R): H 9.415 9.415 8.842 0.573 RESID 408 (E): N 119.693 119.693 116.389 3.304 RESID 408 (E): HA 4.151 4.151 4.258 -0.107 RESID 408 (E): C 176.444 176.444 177.210 -0.766 RESID 408 (E): CA 59.505 59.505 57.845 1.660 RESID 408 (E): CB 27.638 27.638 29.618 -1.980 RESID 408 (E): H 8.602 8.602 8.296 0.306 RESID 409 (S): N 113.912 113.912 114.401 -0.489 RESID 409 (S): HA 4.358 4.358 4.586 -0.228 RESID 409 (S): C 176.433 176.433 175.679 0.754 RESID 409 (S): CA 59.850 59.850 58.137 1.713 RESID 409 (S): CB 64.913 64.913 64.285 0.628 RESID 409 (S): H 8.158 8.158 7.572 0.586 RESID 410 (G): N 112.529 112.529 109.428 3.101 RESID 410 (G): C 172.734 172.734 173.607 -0.873 RESID 410 (G): CA 46.154 46.154 45.676 0.478 RESID 410 (G): H 9.218 9.218 8.384 0.834 RESID 411 (K): N 116.618 116.618 120.989 -4.371 RESID 411 (K): HA 4.114 4.114 4.410 -0.296 RESID 411 (K): C 174.117 174.117 176.415 -2.298 RESID 411 (K): CA 54.380 54.380 55.800 -1.420 RESID 411 (K): CB 38.631 38.631 34.180 4.451 RESID 411 (K): H 6.855 6.855 7.162 -0.307 RESID 412 (F): N 116.720 116.720 123.899 -7.179 RESID 412 (F): HA 5.437 5.437 5.048 0.389 RESID 412 (F): C 177.851 177.851 176.831 1.020 RESID 412 (F): CA 56.781 56.781 58.320 -1.539 RESID 412 (F): CB 42.335 42.335 39.006 3.329 RESID 412 (F): H 8.632 8.632 8.659 -0.027 RESID 413 (Q): N 120.952 120.952 122.816 -1.864 RESID 413 (Q): HA 4.470 4.470 4.668 -0.198 RESID 413 (Q): C 173.679 173.679 176.238 -2.559 RESID 413 (Q): CA 58.552 58.552 55.901 2.651 RESID 413 (Q): CB 28.877 28.877 30.104 -1.226 RESID 413 (Q): H 8.707 8.707 9.149 -0.442 RESID 414 (G): N 102.673 102.673 105.564 -2.891 RESID 414 (G): C 172.030 172.030 171.778 0.252 RESID 414 (G): CA 44.474 44.474 45.578 -1.104 RESID 414 (G): H 7.359 7.359 7.872 -0.513 RESID 415 (F): N 112.044 112.044 115.501 -3.457 RESID 415 (F): HA 5.826 5.826 5.804 0.022 RESID 415 (F): C 173.285 173.285 172.842 0.443 RESID 415 (F): CA 56.479 56.479 54.921 1.558 RESID 415 (F): CB 42.376 42.376 42.322 0.054 RESID 415 (F): H 9.036 9.036 7.612 1.424 RESID 416 (A): N 123.879 123.879 121.060 2.819 RESID 416 (A): HA 4.641 4.641 4.635 0.006 RESID 416 (A): C 173.540 173.540 174.841 -1.301 RESID 416 (A): CA 50.050 50.050 50.794 -0.744 RESID 416 (A): CB 24.314 24.314 22.200 2.114 RESID 416 (A): H 9.242 9.242 8.987 0.255 RESID 417 (R): N 121.136 121.136 122.201 -1.065 RESID 417 (R): HA 5.186 5.186 4.987 0.199 RESID 417 (R): C 175.969 175.969 175.582 0.387 RESID 417 (R): CA 53.824 53.824 54.787 -0.963 RESID 417 (R): CB 33.132 33.132 32.513 0.619 RESID 417 (R): H 8.884 8.884 8.632 0.252 RESID 418 (L): N 128.327 128.327 127.456 0.871 RESID 418 (L): HA 4.303 4.303 4.209 0.094 RESID 418 (L): C 176.662 176.662 175.522 1.140 RESID 418 (L): CA 56.045 56.045 55.611 0.434 RESID 418 (L): CB 44.154 44.154 41.806 2.348 RESID 418 (L): H 8.977 8.977 8.674 0.303 RESID 419 (S): N 120.522 120.522 121.000 -0.478 RESID 419 (S): HA 4.985 4.985 4.463 0.522 RESID 419 (S): C 173.808 173.808 174.612 -0.804 RESID 419 (S): CA 57.791 57.791 59.514 -1.723 RESID 419 (S): CB 64.487 64.487 63.568 0.919 RESID 419 (S): H 9.082 9.082 8.819 0.263 RESID 420 (S): N 117.374 117.374 114.093 3.281 RESID 420 (S): HA 4.073 4.073 4.301 -0.228 RESID 420 (S): C 170.592 170.592 172.221 -1.629 RESID 420 (S): CA 57.619 57.619 57.503 0.116 RESID 420 (S): CB 67.048 67.048 64.749 2.299 RESID 420 (S): H 7.646 7.646 7.412 0.234 RESID 421 (E): N 113.100 113.100 120.088 -6.988 RESID 421 (E): HA 4.475 4.475 4.178 0.297 RESID 421 (E): C 178.184 178.184 176.892 1.292 RESID 421 (E): CA 55.489 55.489 55.801 -0.312 RESID 421 (E): CB 31.745 31.745 30.593 1.152 RESID 421 (E): H 7.531 7.531 8.213 -0.682 RESID 422 (S): N 120.216 120.216 116.078 4.138 RESID 422 (S): HA 3.321 3.321 4.619 -1.298 RESID 422 (S): C 174.399 174.399 174.623 -0.224 RESID 422 (S): CA 57.971 57.971 59.371 -1.400 RESID 422 (S): CB 61.833 61.833 63.915 -2.082 RESID 422 (S): H 9.304 9.304 8.488 0.816 RESID 423 (H): N 118.768 118.768 122.598 -3.830 RESID 423 (H): HA 4.825 4.825 4.800 0.025 RESID 423 (H): CA 55.067 55.067 55.669 -0.602 RESID 423 (H): CB 32.920 32.920 32.102 0.817 RESID 423 (H): H 8.196 8.196 8.621 -0.425 RESID 424 (H): CA 57.006 57.006 55.356 1.649 RESID 424 (H): CB 32.071 32.071 31.906 0.165 RESID 425 (G): N 109.164 109.164 109.555 -0.391 RESID 425 (G): CA 45.859 45.859 45.036 0.823 RESID 425 (G): H 8.445 8.445 7.763 0.682 RESID 426 (G): N 108.287 108.287 107.327 0.960 RESID 426 (G): CA 44.023 44.023 44.407 -0.384 RESID 426 (G): H 8.280 8.280 7.621 0.659 RESID 427 (S): N 117.704 117.704 116.800 0.904 RESID 427 (S): HA 4.524 4.524 4.621 -0.097 RESID 427 (S): CA 56.885 56.885 56.365 0.520 RESID 427 (S): CB 62.560 62.560 63.708 -1.148 RESID 427 (S): H 8.323 8.323 8.284 0.039 RESID 428 (P): HA 4.176 4.176 4.514 -0.338 RESID 428 (P): CA 62.935 62.935 62.292 0.643 RESID 428 (P): CB 31.980 31.980 32.323 -0.343 RESID 429 (I): N 122.475 122.475 119.227 3.248 RESID 429 (I): HA 3.589 3.589 3.810 -0.221 RESID 429 (I): CA 58.257 58.257 60.306 -2.049 RESID 429 (I): CB 36.834 36.834 37.547 -0.713 RESID 429 (I): H 7.971 7.971 7.986 -0.015 RESID 430 (H): N 127.083 127.083 123.394 3.689 RESID 430 (H): HA 4.561 4.561 4.411 0.150 RESID 430 (H): C 174.520 174.520 174.731 -0.211 RESID 430 (H): CA 54.317 54.317 55.189 -0.872 RESID 430 (H): CB 27.572 27.572 27.477 0.095 RESID 430 (H): H 8.331 8.331 8.336 -0.005 RESID 431 (W): N 121.510 121.510 122.711 -1.201 RESID 431 (W): HA 4.429 4.429 4.573 -0.144 RESID 431 (W): C 176.822 176.822 176.729 0.093 RESID 431 (W): CA 56.409 56.409 56.365 0.044 RESID 431 (W): CB 31.328 31.328 30.029 1.299 RESID 431 (W): H 7.281 7.281 7.614 -0.333 RESID 432 (V): N 125.558 125.558 124.074 1.484 RESID 432 (V): HA 3.986 3.986 4.286 -0.300 RESID 432 (V): C 176.994 176.994 174.698 2.296 RESID 432 (V): CA 63.019 63.019 62.033 0.986 RESID 432 (V): CB 31.058 31.058 32.594 -1.536 RESID 432 (V): H 10.111 10.111 8.513 1.598 RESID 433 (L): N 131.040 131.040 129.763 1.277 RESID 433 (L): HA 4.454 4.454 4.598 -0.144 RESID 433 (L): CA 52.182 52.182 52.732 -0.550 RESID 433 (L): CB 41.421 41.421 40.904 0.517 RESID 433 (L): H 8.648 8.648 8.350 0.298 RESID 434 (P): HA 4.465 4.465 4.507 -0.042 RESID 434 (P): C 175.318 175.318 176.643 -1.325 RESID 434 (P): CA 61.780 61.780 62.222 -0.442 RESID 434 (P): CB 32.495 32.495 32.176 0.319 RESID 435 (A): N 124.253 124.253 123.952 0.301 RESID 435 (A): HA 4.101 4.101 4.171 -0.070 RESID 435 (A): CA 53.801 53.801 53.280 0.521 RESID 435 (A): CB 17.937 17.937 19.116 -1.179 RESID 435 (A): H 8.430 8.430 8.522 -0.092 RESID 436 (G): N 110.835 110.835 109.187 1.648 RESID 436 (G): C 173.989 173.989 174.867 -0.878 RESID 436 (G): CA 45.132 45.132 45.118 0.014 RESID 436 (G): H 8.651 8.651 8.550 0.101 RESID 437 (M): N 120.075 120.075 118.822 1.253 RESID 437 (M): HA 4.631 4.631 4.658 -0.027 RESID 437 (M): C 174.776 174.776 174.825 -0.049 RESID 437 (M): CA 55.293 55.293 55.756 -0.463 RESID 437 (M): CB 34.209 34.209 34.076 0.133 RESID 437 (M): H 7.912 7.912 7.668 0.244 RESID 438 (S): N 116.658 116.658 116.845 -0.187 RESID 438 (S): HA 4.639 4.639 4.665 -0.026 RESID 438 (S): CA 56.132 56.132 56.690 -0.558 RESID 438 (S): CB 65.401 65.401 65.634 -0.233 RESID 438 (S): H 7.761 7.761 8.303 -0.542 RESID 439 (A): N 124.466 124.466 127.456 -2.990 RESID 439 (A): HA 3.895 3.895 4.269 -0.374 RESID 439 (A): CA 54.959 54.959 54.154 0.805 RESID 439 (A): CB 17.885 17.885 18.824 -0.939 RESID 439 (A): H 8.866 8.866 8.947 -0.081 RESID 440 (K): HA 4.090 4.090 4.142 -0.052 RESID 440 (K): C 178.368 178.368 177.564 0.804 RESID 440 (K): CA 57.505 57.505 57.681 -0.176 RESID 440 (K): CB 31.982 31.982 31.784 0.198 RESID 441 (M): N 118.750 118.750 115.948 2.802 RESID 441 (M): HA 4.027 4.027 4.342 -0.315 RESID 441 (M): C 174.546 174.546 176.067 -1.521 RESID 441 (M): CA 57.821 57.821 56.411 1.410 RESID 441 (M): CB 32.662 32.662 33.163 -0.501 RESID 441 (M): H 7.576 7.576 7.459 0.117 RESID 442 (L): N 115.410 115.410 116.227 -0.817 RESID 442 (L): HA 4.370 4.370 4.395 -0.025 RESID 442 (L): C 176.962 176.962 177.884 -0.922 RESID 442 (L): CA 52.652 52.652 53.652 -1.000 RESID 442 (L): CB 41.981 41.981 43.629 -1.647 RESID 442 (L): H 6.724 6.724 7.397 -0.673 RESID 443 (G): N 105.176 105.176 103.813 1.363 RESID 443 (G): C 174.610 174.610 175.613 -1.003 RESID 443 (G): CA 46.079 46.079 45.282 0.797 RESID 443 (G): H 7.438 7.438 8.037 -0.599 RESID 444 (G): N 109.055 109.055 110.651 -1.596 RESID 444 (G): CA 44.137 44.137 44.094 0.043 RESID 444 (G): H 8.304 8.304 8.026 0.278 RESID 445 (V): N 125.230 125.230 122.920 2.310 RESID 445 (V): HA 4.364 4.364 4.036 0.328 RESID 445 (V): C 176.063 176.063 175.491 0.572 RESID 445 (V): CA 62.295 62.295 63.449 -1.154 RESID 445 (V): CB 33.835 33.835 32.164 1.671 RESID 445 (V): H 8.420 8.420 7.660 0.760 RESID 446 (F): N 128.288 128.288 124.655 3.633 RESID 446 (F): HA 4.186 4.186 5.104 -0.918 RESID 446 (F): C 175.552 175.552 174.854 0.698 RESID 446 (F): CA 57.493 57.493 54.186 3.307 RESID 446 (F): CB 40.854 40.854 41.559 -0.705 RESID 446 (F): H 9.746 9.746 8.451 1.295 RESID 447 (K): N 121.242 121.242 121.232 0.010 RESID 447 (K): HA 4.824 4.824 4.693 0.131 RESID 447 (K): C 175.923 175.923 176.605 -0.682 RESID 447 (K): CA 55.854 55.854 55.774 0.080 RESID 447 (K): CB 32.844 32.844 32.557 0.287 RESID 447 (K): H 7.908 7.908 9.027 -1.119 RESID 448 (I): N 115.630 115.630 117.118 -1.488 RESID 448 (I): HA 4.969 4.969 5.192 -0.223 RESID 448 (I): C 173.097 173.097 174.500 -1.403 RESID 448 (I): CA 58.813 58.813 58.735 0.078 RESID 448 (I): CB 41.425 41.425 42.510 -1.085 RESID 448 (I): H 7.946 7.946 8.698 -0.752 RESID 449 (D): N 121.577 121.577 123.508 -1.931 RESID 449 (D): HA 4.996 4.996 4.994 0.002 RESID 449 (D): C 176.268 176.268 174.903 1.365 RESID 449 (D): CA 51.643 51.643 52.224 -0.581 RESID 449 (D): CB 42.446 42.446 42.638 -0.192 RESID 449 (D): H 8.754 8.754 8.641 0.113 RESID 450 (W): N 125.397 125.397 126.021 -0.624 RESID 450 (W): HA 3.676 3.676 4.507 -0.831 RESID 450 (W): CA 60.033 60.033 57.785 2.248 RESID 450 (W): CB 28.325 28.325 29.060 -0.735 RESID 450 (W): H 8.797 8.797 8.681 0.116 RESID 451 (I): N 124.531 124.531 124.397 0.134 RESID 451 (I): HA 4.010 4.010 3.877 0.133 RESID 451 (I): C 175.318 175.318 175.975 -0.657 RESID 451 (I): CA 60.491 60.491 61.258 -0.767 RESID 451 (I): CB 37.701 37.701 37.229 0.472 RESID 451 (I): H 8.273 8.273 7.796 0.477 RESID 452 (C): N 117.664 117.664 116.109 1.555 RESID 452 (C): HA 4.628 4.628 4.539 0.089 RESID 452 (C): C 174.202 174.202 173.349 0.853 RESID 452 (C): CA 57.840 57.840 57.683 0.157 RESID 452 (C): CB 29.961 29.961 30.800 -0.840 RESID 452 (C): H 7.285 7.285 7.177 0.108 RESID 453 (R): N 128.982 128.982 123.261 5.721 RESID 453 (R): HA 4.416 4.416 4.274 0.142 RESID 453 (R): C 174.678 174.678 176.256 -1.578 RESID 453 (R): CA 55.640 55.640 55.590 0.049 RESID 453 (R): CB 30.220 30.220 29.885 0.335 RESID 453 (R): H 10.215 10.215 8.626 1.589 RESID 454 (R): N 120.916 120.916 120.701 0.215 RESID 454 (R): HA 4.356 4.356 4.375 -0.019 RESID 454 (R): C 173.386 173.386 175.404 -2.018 RESID 454 (R): CA 54.518 54.518 55.324 -0.806 RESID 454 (R): CB 31.606 31.606 30.790 0.816 RESID 454 (R): H 7.945 7.945 7.449 0.496 RESID 455 (E): N 112.822 112.822 120.894 -8.072 RESID 455 (E): HA 4.868 4.868 4.995 -0.127 RESID 455 (E): C 176.634 176.634 175.541 1.093 RESID 455 (E): CA 54.720 54.720 55.959 -1.240 RESID 455 (E): CB 32.356 32.356 31.183 1.173 RESID 455 (E): H 7.671 7.671 8.544 -0.873 RESID 456 (L): N 119.458 119.458 121.202 -1.744 RESID 456 (L): HA 4.853 4.853 4.918 -0.065 RESID 456 (L): CA 51.287 51.287 52.003 -0.716 RESID 456 (L): CB 46.628 46.628 44.877 1.751 RESID 456 (L): H 8.453 8.453 9.103 -0.650 RESID 457 (P): HA 4.530 4.530 4.450 0.080 RESID 457 (P): CA 62.479 62.479 62.125 0.354 RESID 457 (P): CB 32.473 32.473 32.198 0.275 RESID 458 (F): N 120.576 120.576 118.958 1.618 RESID 458 (F): CA 55.691 55.691 59.350 -3.659 RESID 458 (F): CB 36.917 36.917 37.861 -0.944 RESID 458 (F): H 8.320 8.320 8.198 0.122 RESID 459 (T): HA 4.079 4.079 4.142 -0.063 RESID 459 (T): C 177.026 177.026 176.471 0.555 RESID 459 (T): CA 64.501 64.501 64.891 -0.390 RESID 459 (T): CB 67.918 67.918 68.251 -0.333 RESID 460 (K): N 118.182 118.182 119.820 -1.638 RESID 460 (K): HA 4.454 4.454 4.372 0.082 RESID 460 (K): C 176.118 176.118 177.141 -1.023 RESID 460 (K): CA 56.535 56.535 57.350 -0.815 RESID 460 (K): CB 32.646 32.646 32.604 0.042 RESID 460 (K): H 7.579 7.579 7.798 -0.219 RESID 461 (S): N 110.236 110.236 112.006 -1.770 RESID 461 (S): HA 4.188 4.188 4.384 -0.196 RESID 461 (S): C 175.657 175.657 174.802 0.855 RESID 461 (S): CA 57.480 57.480 57.496 -0.016 RESID 461 (S): CB 65.325 65.325 63.288 2.037 RESID 461 (S): H 7.909 7.909 7.440 0.469 RESID 462 (A): N 125.683 125.683 126.121 -0.438 RESID 462 (A): HA 4.195 4.195 4.084 0.111 RESID 462 (A): C 176.529 176.529 177.921 -1.392 RESID 462 (A): CA 55.042 55.042 54.693 0.349 RESID 462 (A): CB 19.050 19.050 18.712 0.338 RESID 462 (A): H 7.239 7.239 7.498 -0.259 RESID 463 (H): N 113.243 113.243 113.223 0.020 RESID 463 (H): HA 4.528 4.528 4.510 0.018 RESID 463 (H): C 175.092 175.092 175.378 -0.286 RESID 463 (H): CA 56.056 56.056 56.111 -0.055 RESID 463 (H): CB 29.834 29.834 29.120 0.713 RESID 463 (H): H 8.861 8.861 8.365 0.496 RESID 464 (L): N 122.985 122.985 121.050 1.935 RESID 464 (L): HA 4.412 4.412 4.445 -0.033 RESID 464 (L): C 175.610 175.610 176.019 -0.409 RESID 464 (L): CA 53.847 53.847 54.246 -0.399 RESID 464 (L): CB 42.179 42.179 42.936 -0.757 RESID 464 (L): H 7.357 7.357 7.220 0.137 RESID 465 (T): N 114.363 114.363 110.165 4.198 RESID 465 (T): HA 4.320 4.320 4.747 -0.427 RESID 465 (T): C 172.534 172.534 172.899 -0.365 RESID 465 (T): CA 58.703 58.703 59.699 -0.996 RESID 465 (T): CB 70.248 70.248 72.200 -1.952 RESID 465 (T): H 8.111 8.111 7.946 0.165 RESID 466 (N): N 116.730 116.730 118.164 -1.434 RESID 466 (N): HA 5.118 5.118 5.050 0.068 RESID 466 (N): CA 48.289 48.289 49.827 -1.538 RESID 466 (N): CB 40.163 40.163 38.146 2.017 RESID 466 (N): H 8.156 8.156 8.038 0.118 RESID 467 (P): HA 3.151 3.151 3.397 -0.246 RESID 467 (P): C 175.904 175.904 176.468 -0.564 RESID 467 (P): CA 63.989 63.989 63.717 0.272 RESID 467 (P): CB 32.526 32.526 31.898 0.628 RESID 468 (W): N 114.797 114.797 117.967 -3.170 RESID 468 (W): HA 5.066 5.066 4.522 0.544 RESID 468 (W): C 174.991 174.991 175.670 -0.679 RESID 468 (W): CA 54.548 54.548 55.892 -1.344 RESID 468 (W): CB 27.724 27.724 27.329 0.395 RESID 468 (W): H 7.018 7.018 7.881 -0.863 RESID 469 (N): N 119.414 119.414 116.347 3.067 RESID 469 (N): HA 5.193 5.193 4.832 0.361 RESID 469 (N): C 174.466 174.466 174.168 0.298 RESID 469 (N): CA 51.313 51.313 52.049 -0.736 RESID 469 (N): CB 37.523 37.523 40.237 -2.714 RESID 469 (N): H 7.746 7.746 7.248 0.498 RESID 470 (E): N 113.846 113.846 119.085 -5.239 RESID 470 (E): HA 3.829 3.829 4.239 -0.410 RESID 470 (E): C 174.775 174.775 176.405 -1.630 RESID 470 (E): CA 57.245 57.245 56.669 0.576 RESID 470 (E): CB 27.522 27.522 29.247 -1.725 RESID 470 (E): H 8.640 8.640 8.716 -0.076 RESID 471 (H): N 108.193 108.193 114.024 -5.831 RESID 471 (H): HA 3.229 3.229 4.295 -1.066 RESID 471 (H): C 174.348 174.348 174.286 0.062 RESID 471 (H): CA 58.844 58.844 57.809 1.035 RESID 471 (H): CB 27.130 27.130 27.166 -0.036 RESID 471 (H): H 7.338 7.338 7.655 -0.317 RESID 472 (K): N 118.919 118.919 119.210 -0.291 RESID 472 (K): HA 4.452 4.452 4.499 -0.047 RESID 472 (K): CA 55.697 55.697 54.965 0.732 RESID 472 (K): CB 31.936 31.936 32.635 -0.699 RESID 472 (K): H 7.445 7.445 7.850 -0.405 RESID 473 (P): HA 4.478 4.478 4.368 0.110 RESID 473 (P): CA 63.510 63.510 63.409 0.101 RESID 473 (P): CB 32.465 32.465 32.253 0.212 RESID 474 (V): N 123.919 123.919 122.335 1.584 RESID 474 (V): HA 3.903 3.903 3.734 0.169 RESID 474 (V): C 172.270 172.270 176.542 -4.272 RESID 474 (V): CA 63.669 63.669 64.691 -1.022 RESID 474 (V): CB 32.444 32.444 32.057 0.387 RESID 474 (V): H 8.191 8.191 8.108 0.083 RESID 475 (K): N 113.288 113.288 116.982 -3.694 RESID 475 (K): HA 3.473 3.473 4.128 -0.655 RESID 475 (K): C 175.108 175.108 176.742 -1.634 RESID 475 (K): CA 57.277 57.277 57.379 -0.102 RESID 475 (K): CB 28.773 28.773 32.260 -3.487 RESID 475 (K): H 7.177 7.177 7.895 -0.718 RESID 476 (I): N 121.770 121.770 120.467 1.303 RESID 476 (I): HA 3.707 3.707 3.951 -0.244 RESID 476 (I): C 175.026 175.026 176.074 -1.048 RESID 476 (I): CA 61.678 61.678 61.684 -0.006 RESID 476 (I): CB 37.094 37.094 37.976 -0.882 RESID 476 (I): H 8.219 8.219 7.619 0.600 RESID 477 (G): N 113.319 113.319 107.689 5.630 RESID 477 (G): C 172.130 172.130 173.783 -1.653 RESID 477 (G): CA 45.654 45.654 44.311 1.343 RESID 477 (G): H 7.560 7.560 8.293 -0.733 RESID 478 (R): N 123.835 123.835 119.962 3.873 RESID 478 (R): HA 4.394 4.394 4.284 0.110 RESID 478 (R): C 175.161 175.161 176.443 -1.282 RESID 478 (R): CA 54.102 54.102 55.231 -1.129 RESID 478 (R): CB 31.940 31.940 30.920 1.020 RESID 478 (R): H 8.633 8.633 8.476 0.157 RESID 479 (D): N 118.261 118.261 118.315 -0.054 RESID 479 (D): HA 4.117 4.117 4.580 -0.463 RESID 479 (D): C 178.271 178.271 177.488 0.783 RESID 479 (D): CA 56.800 56.800 55.535 1.265 RESID 479 (D): CB 44.009 44.009 41.500 2.509 RESID 479 (D): H 9.024 9.024 8.364 0.660 RESID 480 (G): N 118.424 118.424 113.562 4.862 RESID 480 (G): C 173.823 173.823 174.600 -0.777 RESID 480 (G): CA 45.333 45.333 45.637 -0.304 RESID 480 (G): H 9.769 9.769 8.896 0.873 RESID 481 (Q): N 122.776 122.776 120.513 2.263 RESID 481 (Q): HA 3.951 3.951 4.375 -0.424 RESID 481 (Q): C 174.972 174.972 175.095 -0.123 RESID 481 (Q): CA 56.047 56.047 55.021 1.026 RESID 481 (Q): CB 29.422 29.422 29.781 -0.359 RESID 481 (Q): H 8.226 8.226 7.688 0.538 RESID 482 (E): N 130.376 130.376 126.256 4.120 RESID 482 (E): HA 4.449 4.449 3.956 0.493 RESID 482 (E): C 177.101 177.101 175.743 1.358 RESID 482 (E): CA 56.839 56.839 55.302 1.537 RESID 482 (E): H 9.098 9.098 8.585 0.513 RESID 483 (I): N 126.412 126.412 126.864 -0.452 RESID 483 (I): HA 3.918 3.918 4.124 -0.206 RESID 483 (I): C 173.089 173.089 175.084 -1.995 RESID 483 (I): CA 60.178 60.178 60.243 -0.065 RESID 483 (I): CB 39.723 39.723 39.938 -0.215 RESID 483 (I): H 8.444 8.444 8.480 -0.036 RESID 484 (E): N 129.557 129.557 124.375 5.182 RESID 484 (E): HA 1.320 1.320 2.022 -0.702 RESID 484 (E): C 173.486 173.486 177.449 -3.963 RESID 484 (E): CA 57.090 57.090 55.493 1.597 RESID 484 (E): CB 29.351 29.351 30.534 -1.183 RESID 484 (E): H 6.121 6.121 8.080 -1.959 RESID 485 (L): N 123.598 123.598 125.492 -1.894 RESID 485 (L): HA 3.889 3.889 4.252 -0.363 RESID 485 (L): C 178.027 178.027 178.102 -0.075 RESID 485 (L): CA 59.850 59.850 58.719 1.131 RESID 485 (L): CB 43.257 43.257 41.451 1.806 RESID 485 (L): H 5.797 5.797 8.197 -2.400 RESID 486 (E): N 123.325 123.325 117.395 5.930 RESID 486 (E): HA 3.879 3.879 4.027 -0.148 RESID 486 (E): C 178.236 178.236 178.680 -0.444 RESID 486 (E): CA 59.841 59.841 58.785 1.056 RESID 486 (E): CB 28.316 28.316 28.390 -0.074 RESID 486 (E): H 8.935 8.935 8.829 0.106 RESID 487 (C): N 121.625 121.625 120.228 1.397 RESID 487 (C): HA 3.757 3.757 3.994 -0.237 RESID 487 (C): C 175.782 175.782 176.445 -0.663 RESID 487 (C): CA 61.972 61.972 62.586 -0.614 RESID 487 (C): CB 25.537 25.537 27.418 -1.881 RESID 487 (C): H 8.172 8.172 7.779 0.393 RESID 488 (G): N 105.717 105.717 105.544 0.173 RESID 488 (G): C 174.061 174.061 174.751 -0.690 RESID 488 (G): CA 45.594 45.594 46.238 -0.644 RESID 488 (G): H 8.561 8.561 7.935 0.626 RESID 489 (T): N 118.467 118.467 117.784 0.683 RESID 489 (T): HA 3.298 3.298 3.725 -0.427 RESID 489 (T): C 175.097 175.097 176.446 -1.349 RESID 489 (T): CA 67.528 67.528 66.708 0.820 RESID 489 (T): CB 68.747 68.747 68.508 0.239 RESID 489 (T): H 7.586 7.586 6.775 0.811 RESID 490 (Q): N 117.225 117.225 119.544 -2.319 RESID 490 (Q): HA 3.647 3.647 3.967 -0.320 RESID 490 (Q): C 178.779 178.779 178.436 0.343 RESID 490 (Q): CA 58.612 58.612 58.568 0.044 RESID 490 (Q): CB 28.322 28.322 28.171 0.151 RESID 490 (Q): H 7.846 7.846 7.485 0.361 RESID 491 (L): N 120.185 120.185 119.071 1.114 RESID 491 (L): HA 3.643 3.643 3.849 -0.206 RESID 491 (L): C 178.354 178.354 178.600 -0.246 RESID 491 (L): CA 57.801 57.801 57.476 0.325 RESID 491 (L): CB 41.620 41.620 41.087 0.533 RESID 491 (L): H 8.188 8.188 7.231 0.957 RESID 492 (C): N 115.095 115.095 115.474 -0.379 RESID 492 (C): HA 3.681 3.681 3.858 -0.177 RESID 492 (C): C 177.797 177.797 177.067 0.730 RESID 492 (C): CA 64.202 64.202 62.269 1.933 RESID 492 (C): CB 27.535 27.535 26.384 1.151 RESID 492 (C): H 7.647 7.647 7.382 0.265 RESID 493 (L): N 117.907 117.907 116.284 1.623 RESID 493 (L): HA 4.119 4.119 4.272 -0.153 RESID 493 (L): C 177.479 177.479 177.892 -0.413 RESID 493 (L): CA 56.568 56.568 56.265 0.303 RESID 493 (L): CB 41.404 41.404 41.930 -0.526 RESID 493 (L): H 7.649 7.649 7.138 0.511 RESID 494 (L): N 118.457 118.457 115.310 3.147 RESID 494 (L): HA 4.210 4.210 4.490 -0.280 RESID 494 (L): C 178.155 178.155 177.047 1.108 RESID 494 (L): CA 55.649 55.649 54.574 1.075 RESID 494 (L): CB 43.837 43.837 42.215 1.622 RESID 494 (L): H 7.559 7.559 7.212 0.347 RESID 495 (F): N 117.017 117.017 120.799 -3.782 RESID 495 (F): HA 4.249 4.249 4.499 -0.250 RESID 495 (F): CA 58.019 58.019 57.405 0.614 RESID 495 (F): CB 38.803 38.803 38.996 -0.193 RESID 495 (F): H 7.297 7.297 7.576 -0.279 RESID 496 (P): HA 4.790 4.790 4.699 0.091 RESID 496 (P): CA 60.936 60.936 61.557 -0.621 RESID 496 (P): CB 30.646 30.646 31.419 -0.773 RESID 497 (P): HA 4.487 4.487 4.542 -0.055 RESID 497 (P): C 177.429 177.429 177.259 0.170 RESID 497 (P): CA 62.386 62.386 62.508 -0.122 RESID 497 (P): CB 32.199 32.199 32.653 -0.453 RESID 498 (D): N 122.191 122.191 120.118 2.073 RESID 498 (D): HA 4.560 4.560 4.471 0.089 RESID 498 (D): C 176.583 176.583 177.464 -0.881 RESID 498 (D): CA 55.116 55.116 54.492 0.624 RESID 498 (D): CB 42.236 42.236 39.888 2.348 RESID 498 (D): H 8.708 8.708 8.811 -0.103 RESID 499 (E): N 120.236 120.236 119.707 0.529 RESID 499 (E): HA 4.330 4.330 4.165 0.165 RESID 499 (E): C 176.304 176.304 178.432 -2.128 RESID 499 (E): CA 56.341 56.341 58.397 -2.055 RESID 499 (E): CB 30.082 30.082 28.454 1.628 RESID 499 (E): H 8.590 8.590 8.765 -0.175 RESID 500 (S): N 116.795 116.795 115.512 1.283 RESID 500 (S): HA 4.442 4.442 4.359 0.083 RESID 500 (S): C 174.292 174.292 175.742 -1.450 RESID 500 (S): CA 58.382 58.382 59.748 -1.366 RESID 500 (S): CB 63.744 63.744 62.975 0.769 RESID 500 (S): H 8.297 8.297 7.793 0.504 RESID 501 (I): N 121.975 121.975 121.621 0.354 RESID 501 (I): HA 4.231 4.231 3.898 0.333 RESID 501 (I): C 175.043 175.043 176.687 -1.644 RESID 501 (I): CA 60.977 60.977 62.408 -1.431 RESID 501 (I): CB 38.957 38.957 38.291 0.666 RESID 501 (I): H 8.053 8.053 7.637 0.416 N HA C CA CB H RESID 350 (K): ----- -0.252 ----- 1.593 -1.897 ----- RESID 351 (L): -2.812 -0.081 0.187 -0.577 -0.040 -0.182 RESID 352 (K): -2.072 -0.191 0.267 1.058 0.413 0.053 RESID 353 (S): -1.097 0.041 0.243 -0.208 0.155 0.241 RESID 354 (V): 0.747 0.102 -0.966 -1.926 0.156 -0.204 RESID 355 (L): -1.503 -0.287 -0.694 -1.915 1.028 0.158 RESID 356 (Q): 4.063 -0.242 -1.214 -0.371 -0.373 -0.594 RESID 357 (D): 4.575 -0.507 -0.979 1.091 -3.178 1.176 RESID 358 (A): -4.044 0.108 1.477 -0.336 0.406 -1.083 RESID 359 (R): -4.606 0.017 -1.073 -0.946 1.586 -0.575 RESID 360 (F): -1.422 -0.094 -0.364 -0.435 1.922 0.772 RESID 361 (F): -0.577 -0.399 -1.101 -0.021 -0.728 -0.347 RESID 362 (L): -0.049 -0.068 -0.870 -0.647 1.254 -0.124 RESID 363 (I): 0.901 -0.631 -0.328 -2.175 -1.574 -0.048 RESID 364 (K): -0.761 0.308 -2.009 -3.181 -4.687 0.250 RESID 365 (S): -8.558 -0.930 3.241 -3.830 0.642 -1.529 RESID 366 (N): 4.497 -0.018 ----- 0.406 -0.818 1.101 RESID 367 (N): -3.998 0.132 ----- 0.163 -0.449 0.307 RESID 368 (H): ----- -0.131 1.635 -0.884 1.377 ----- RESID 369 (E): 4.157 -0.115 1.282 1.467 -0.117 1.165 RESID 370 (N): 0.394 0.320 0.987 -0.965 -1.311 1.080 RESID 371 (V): 1.438 0.198 -0.237 -0.374 -0.806 -0.604 RESID 372 (S): 1.830 -0.067 0.885 0.680 -1.081 0.062 RESID 373 (L): 2.536 0.053 0.792 1.113 0.212 0.197 RESID 374 (A): 1.867 0.217 3.708 0.886 1.841 0.456 RESID 375 (K): 3.280 -0.477 -0.547 1.086 1.344 0.636 RESID 376 (A): 0.534 0.098 0.796 0.007 0.673 0.125 RESID 377 (K): -2.794 0.079 0.026 0.253 1.256 0.850 RESID 378 (G): 1.022 ----- 1.482 1.888 ----- -0.024 RESID 379 (V): -2.687 0.250 0.275 -1.732 2.024 -0.566 RESID 380 (W): -5.739 0.361 0.069 0.134 1.015 0.111 RESID 381 (S): 4.421 ----- -2.843 1.664 3.311 -1.483 RESID 382 (T): 1.269 0.622 ----- -2.095 -0.040 1.112 RESID 383 (L): 1.189 0.031 ----- -0.774 -0.478 -0.818 RESID 384 (P): ----- 0.232 0.684 1.312 0.753 ----- RESID 385 (V): 0.394 -0.140 1.178 1.388 -0.251 0.216 RESID 386 (N): 0.696 0.062 -1.169 -1.339 -0.294 -0.558 RESID 387 (E): 5.546 -0.284 -0.532 -0.442 0.198 0.402 RESID 388 (K): -2.659 0.112 0.257 0.368 0.176 -0.267 RESID 389 (K): -1.293 -0.094 0.332 0.274 0.170 -0.313 RESID 390 (L): 0.902 0.090 -0.045 0.552 0.094 0.383 RESID 391 (N): 0.445 0.288 0.355 0.717 -0.345 0.315 RESID 392 (L): -1.372 -0.091 ----- 0.302 -0.161 -0.090 RESID 393 (A): 1.697 -0.001 -0.109 0.412 0.008 0.201 RESID 394 (F): -0.030 -0.222 0.239 0.648 -0.207 1.298 RESID 395 (R): -3.349 -0.021 -0.393 -0.018 0.968 -0.296 RESID 396 (S): -1.783 0.130 -0.118 -0.015 1.018 -0.084 RESID 397 (A): 3.722 0.045 1.673 -0.064 0.458 0.720 RESID 398 (R): 2.028 -0.116 1.152 0.218 -0.554 0.217 RESID 399 (S): 0.445 0.010 -0.272 0.112 1.677 -0.737 RESID 400 (V): 3.083 -0.479 -0.947 0.546 -2.067 0.341 RESID 401 (I): 1.830 ----- -1.058 -1.259 -1.752 0.098 RESID 402 (L): -1.237 0.242 ----- -1.699 0.818 0.013 RESID 403 (I): 1.239 -0.150 -0.861 0.430 0.394 -0.209 RESID 404 (F): -2.958 ----- 2.325 0.005 2.259 -0.672 RESID 405 (S): -0.107 0.494 1.736 -1.328 -2.397 0.928 RESID 406 (V): 8.473 -0.767 1.318 2.303 -2.089 1.452 RESID 407 (R): 4.785 0.295 -2.599 -1.877 1.528 0.573 RESID 408 (E): 3.304 -0.107 -0.766 1.660 -1.980 0.306 RESID 409 (S): -0.489 -0.228 0.754 1.713 0.628 0.586 RESID 410 (G): 3.101 ----- -0.873 0.478 ----- 0.834 RESID 411 (K): -4.371 -0.296 -2.298 -1.420 4.451 -0.307 RESID 412 (F): -7.179 0.389 1.020 -1.539 3.329 -0.027 RESID 413 (Q): -1.864 -0.198 -2.559 2.651 -1.226 -0.442 RESID 414 (G): -2.891 ----- 0.252 -1.104 ----- -0.513 RESID 415 (F): -3.457 0.022 0.443 1.558 0.054 1.424 RESID 416 (A): 2.819 0.006 -1.301 -0.744 2.114 0.255 RESID 417 (R): -1.065 0.199 0.387 -0.963 0.619 0.252 RESID 418 (L): 0.871 0.094 1.140 0.434 2.348 0.303 RESID 419 (S): -0.478 0.522 -0.804 -1.723 0.919 0.263 RESID 420 (S): 3.281 -0.228 -1.629 0.116 2.299 0.234 RESID 421 (E): -6.988 0.297 1.292 -0.312 1.152 -0.682 RESID 422 (S): 4.138 -1.298 -0.224 -1.400 -2.082 0.816 RESID 423 (H): -3.830 0.025 ----- -0.602 0.817 -0.425 RESID 424 (H): ----- ----- ----- 1.649 0.165 ----- RESID 425 (G): -0.391 ----- ----- 0.823 ----- 0.682 RESID 426 (G): 0.960 ----- ----- -0.384 ----- 0.659 RESID 427 (S): 0.904 -0.097 ----- 0.520 -1.148 0.039 RESID 428 (P): ----- -0.338 ----- 0.643 -0.343 ----- RESID 429 (I): 3.248 -0.221 ----- -2.049 -0.713 -0.015 RESID 430 (H): 3.689 0.150 -0.211 -0.872 0.095 -0.005 RESID 431 (W): -1.201 -0.144 0.093 0.044 1.299 -0.333 RESID 432 (V): 1.484 -0.300 2.296 0.986 -1.536 1.598 RESID 433 (L): 1.277 -0.144 ----- -0.550 0.517 0.298 RESID 434 (P): ----- -0.042 -1.325 -0.442 0.319 ----- RESID 435 (A): 0.301 -0.070 ----- 0.521 -1.179 -0.092 RESID 436 (G): 1.648 ----- -0.878 0.014 ----- 0.101 RESID 437 (M): 1.253 -0.027 -0.049 -0.463 0.133 0.244 RESID 438 (S): -0.187 -0.026 ----- -0.558 -0.233 -0.542 RESID 439 (A): -2.990 -0.374 ----- 0.805 -0.939 -0.081 RESID 440 (K): ----- -0.052 0.804 -0.176 0.198 ----- RESID 441 (M): 2.802 -0.315 -1.521 1.410 -0.501 0.117 RESID 442 (L): -0.817 -0.025 -0.922 -1.000 -1.647 -0.673 RESID 443 (G): 1.363 ----- -1.003 0.797 ----- -0.599 RESID 444 (G): -1.596 ----- ----- 0.043 ----- 0.278 RESID 445 (V): 2.310 0.328 0.572 -1.154 1.671 0.760 RESID 446 (F): 3.633 -0.918 0.698 3.307 -0.705 1.295 RESID 447 (K): 0.010 0.131 -0.682 0.080 0.287 -1.119 RESID 448 (I): -1.488 -0.223 -1.403 0.078 -1.085 -0.752 RESID 449 (D): -1.931 0.002 1.365 -0.581 -0.192 0.113 RESID 450 (W): -0.624 -0.831 ----- 2.248 -0.735 0.116 RESID 451 (I): 0.134 0.133 -0.657 -0.767 0.472 0.477 RESID 452 (C): 1.555 0.089 0.853 0.157 -0.840 0.108 RESID 453 (R): 5.721 0.142 -1.578 0.049 0.335 1.589 RESID 454 (R): 0.215 -0.019 -2.018 -0.806 0.816 0.496 RESID 455 (E): -8.072 -0.127 1.093 -1.240 1.173 -0.873 RESID 456 (L): -1.744 -0.065 ----- -0.716 1.751 -0.650 RESID 457 (P): ----- 0.080 ----- 0.354 0.275 ----- RESID 458 (F): 1.618 ----- ----- -3.659 -0.944 0.122 RESID 459 (T): ----- -0.063 0.555 -0.390 -0.333 ----- RESID 460 (K): -1.638 0.082 -1.023 -0.815 0.042 -0.219 RESID 461 (S): -1.770 -0.196 0.855 -0.016 2.037 0.469 RESID 462 (A): -0.438 0.111 -1.392 0.349 0.338 -0.259 RESID 463 (H): 0.020 0.018 -0.286 -0.055 0.713 0.496 RESID 464 (L): 1.935 -0.033 -0.409 -0.399 -0.757 0.137 RESID 465 (T): 4.198 -0.427 -0.365 -0.996 -1.952 0.165 RESID 466 (N): -1.434 0.068 ----- -1.538 2.017 0.118 RESID 467 (P): ----- -0.246 -0.564 0.272 0.628 ----- RESID 468 (W): -3.170 0.544 -0.679 -1.344 0.395 -0.863 RESID 469 (N): 3.067 0.361 0.298 -0.736 -2.714 0.498 RESID 470 (E): -5.239 -0.410 -1.630 0.576 -1.725 -0.076 RESID 471 (H): -5.831 -1.066 0.062 1.035 -0.036 -0.317 RESID 472 (K): -0.291 -0.047 ----- 0.732 -0.699 -0.405 RESID 473 (P): ----- 0.110 ----- 0.101 0.212 ----- RESID 474 (V): 1.584 0.169 -4.272 -1.022 0.387 0.083 RESID 475 (K): -3.694 -0.655 -1.634 -0.102 -3.487 -0.718 RESID 476 (I): 1.303 -0.244 -1.048 -0.006 -0.882 0.600 RESID 477 (G): 5.630 ----- -1.653 1.343 ----- -0.733 RESID 478 (R): 3.873 0.110 -1.282 -1.129 1.020 0.157 RESID 479 (D): -0.054 -0.463 0.783 1.265 2.509 0.660 RESID 480 (G): 4.862 ----- -0.777 -0.304 ----- 0.873 RESID 481 (Q): 2.263 -0.424 -0.123 1.026 -0.359 0.538 RESID 482 (E): 4.120 0.493 1.358 1.537 ----- 0.513 RESID 483 (I): -0.452 -0.206 -1.995 -0.065 -0.215 -0.036 RESID 484 (E): 5.182 -0.702 -3.963 1.597 -1.183 -1.959 RESID 485 (L): -1.894 -0.363 -0.075 1.131 1.806 -2.400 RESID 486 (E): 5.930 -0.148 -0.444 1.056 -0.074 0.106 RESID 487 (C): 1.397 -0.237 -0.663 -0.614 -1.881 0.393 RESID 488 (G): 0.173 ----- -0.690 -0.644 ----- 0.626 RESID 489 (T): 0.683 -0.427 -1.349 0.820 0.239 0.811 RESID 490 (Q): -2.319 -0.320 0.343 0.044 0.151 0.361 RESID 491 (L): 1.114 -0.206 -0.246 0.325 0.533 0.957 RESID 492 (C): -0.379 -0.177 0.730 1.933 1.151 0.265 RESID 493 (L): 1.623 -0.153 -0.413 0.303 -0.526 0.511 RESID 494 (L): 3.147 -0.280 1.108 1.075 1.622 0.347 RESID 495 (F): -3.782 -0.250 ----- 0.614 -0.193 -0.279 RESID 496 (P): ----- 0.091 ----- -0.621 -0.773 ----- RESID 497 (P): ----- -0.055 0.170 -0.122 -0.453 ----- RESID 498 (D): 2.073 0.089 -0.881 0.624 2.348 -0.103 RESID 499 (E): 0.529 0.165 -2.128 -2.055 1.628 -0.175 RESID 500 (S): 1.283 0.083 -1.450 -1.366 0.769 0.504 RESID 501 (I): 0.354 0.333 -1.644 -1.431 0.666 0.416 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 139 Average Difference: -0.277 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 157 Average Difference: 0.091 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.289 ppm Count: 124 Average Difference: 0.235 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 153 Average Difference: 0.063 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 141 Average Difference: -0.125 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 139 Average Difference: -0.100 +/- 0.657 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.371 -0.086 RESID 348 (T): CA 62.540 62.540 61.879 0.661 RESID 348 (T): CB 69.602 69.602 69.158 0.444 RESID 350 (K): HA 4.170 4.170 4.028 0.142 RESID 350 (K): CA 58.474 58.474 58.106 0.368 RESID 350 (K): CB 32.279 32.279 31.521 0.758 RESID 351 (L): N 120.213 120.213 120.250 -0.037 RESID 351 (L): HA 4.100 4.100 4.208 -0.108 RESID 351 (L): C 177.903 177.903 177.909 -0.006 RESID 351 (L): CA 57.512 57.512 57.551 -0.039 RESID 351 (L): CB 41.589 41.589 41.682 -0.093 RESID 351 (L): H 8.024 8.024 7.909 0.115 RESID 352 (K): N 116.917 116.917 119.602 -2.685 RESID 352 (K): HA 3.787 3.787 3.986 -0.199 RESID 352 (K): C 179.038 179.038 178.760 0.278 RESID 352 (K): CA 59.975 59.975 58.948 1.027 RESID 352 (K): CB 31.965 31.965 31.618 0.347 RESID 352 (K): H 8.058 8.058 8.293 -0.235 RESID 353 (S): N 112.249 112.249 113.223 -0.974 RESID 353 (S): HA 4.260 4.260 4.221 0.039 RESID 353 (S): C 176.897 176.897 176.575 0.322 RESID 353 (S): CA 61.161 61.161 61.080 0.081 RESID 353 (S): CB 63.077 63.077 62.898 0.179 RESID 353 (S): H 7.844 7.844 7.628 0.216 RESID 354 (V): N 119.186 119.186 117.947 1.239 RESID 354 (V): HA 4.017 4.017 3.911 0.106 RESID 354 (V): C 176.094 176.094 177.112 -1.018 RESID 354 (V): CA 63.999 63.999 65.587 -1.588 RESID 354 (V): CB 31.878 31.878 31.715 0.163 RESID 354 (V): H 7.685 7.685 7.861 -0.176 RESID 355 (L): N 115.840 115.840 117.266 -1.426 RESID 355 (L): HA 4.037 4.037 4.324 -0.287 RESID 355 (L): C 177.550 177.550 178.228 -0.678 RESID 355 (L): CA 54.949 54.949 56.823 -1.874 RESID 355 (L): CB 41.746 41.746 40.725 1.021 RESID 355 (L): H 7.422 7.422 7.249 0.173 RESID 356 (Q): N 119.443 119.443 115.472 3.971 RESID 356 (Q): HA 3.962 3.962 4.209 -0.247 RESID 356 (Q): C 175.804 175.804 177.005 -1.201 RESID 356 (Q): CA 57.267 57.267 57.643 -0.376 RESID 356 (Q): CB 28.681 28.681 29.061 -0.380 RESID 356 (Q): H 7.068 7.068 7.669 -0.601 RESID 357 (D): N 121.863 121.863 117.379 4.484 RESID 357 (D): HA 4.309 4.309 4.820 -0.511 RESID 357 (D): C 173.997 173.997 174.982 -0.985 RESID 357 (D): CA 55.237 55.237 54.097 1.140 RESID 357 (D): CB 40.328 40.328 43.457 -3.129 RESID 357 (D): H 9.042 9.042 7.782 1.260 RESID 358 (A): N 119.763 119.763 123.744 -3.981 RESID 358 (A): HA 4.611 4.611 4.590 0.021 RESID 358 (A): C 177.500 177.500 176.029 1.471 RESID 358 (A): CA 51.476 51.476 51.724 -0.248 RESID 358 (A): CB 20.108 20.108 19.792 0.316 RESID 358 (A): H 6.955 6.955 7.983 -1.028 RESID 359 (R): N 114.874 114.874 118.989 -4.115 RESID 359 (R): HA 4.623 4.623 4.580 0.043 RESID 359 (R): C 174.269 174.269 175.272 -1.003 RESID 359 (R): CA 54.279 54.279 55.219 -0.940 RESID 359 (R): CB 33.639 33.639 32.027 1.612 RESID 359 (R): H 7.749 7.749 8.196 -0.447 RESID 360 (F): N 119.607 119.607 121.187 -1.580 RESID 360 (F): HA 5.268 5.268 5.343 -0.075 RESID 360 (F): C 174.957 174.957 175.293 -0.336 RESID 360 (F): CA 56.423 56.423 56.822 -0.399 RESID 360 (F): CB 43.358 43.358 41.200 2.159 RESID 360 (F): H 8.975 8.975 8.225 0.750 RESID 361 (F): N 119.346 119.346 120.776 -1.430 RESID 361 (F): HA 4.929 4.929 5.127 -0.198 RESID 361 (F): C 173.329 173.329 174.428 -1.099 RESID 361 (F): CA 56.478 56.478 56.587 -0.108 RESID 361 (F): CB 42.471 42.471 42.726 -0.255 RESID 361 (F): H 9.111 9.111 9.450 -0.339 RESID 362 (L): N 125.607 125.607 126.078 -0.471 RESID 362 (L): HA 4.604 4.604 4.624 -0.020 RESID 362 (L): C 174.016 174.016 174.741 -0.725 RESID 362 (L): CA 54.128 54.128 55.186 -1.058 RESID 362 (L): CB 44.265 44.265 43.038 1.227 RESID 362 (L): H 9.005 9.005 9.228 -0.223 RESID 363 (I): N 129.378 129.378 128.198 1.180 RESID 363 (I): HA 4.538 4.538 5.294 -0.756 RESID 363 (I): C 175.051 175.051 175.229 -0.178 RESID 363 (I): CA 55.741 55.741 57.786 -2.045 RESID 363 (I): CB 37.090 37.090 39.822 -2.732 RESID 363 (I): H 8.980 8.980 8.988 -0.008 RESID 364 (K): N 125.419 125.419 125.234 0.185 RESID 364 (K): HA 5.481 5.481 5.301 0.180 RESID 364 (K): C 173.706 173.706 175.538 -1.832 RESID 364 (K): CA 50.279 50.279 53.470 -3.191 RESID 364 (K): CB 31.234 31.234 36.420 -5.186 RESID 364 (K): H 9.255 9.255 8.646 0.609 RESID 365 (S): N 105.270 105.270 114.080 -8.810 RESID 365 (S): HA 3.830 3.830 4.805 -0.975 RESID 365 (S): C 176.937 176.937 173.494 3.443 RESID 365 (S): CA 53.266 53.266 56.952 -3.686 RESID 365 (S): CB 66.038 66.038 65.575 0.463 RESID 365 (S): H 6.465 6.465 8.356 -1.891 RESID 366 (N): N 127.222 127.222 122.359 4.863 RESID 366 (N): HA 4.750 4.750 4.749 0.001 RESID 366 (N): CA 54.382 54.382 53.473 0.909 RESID 366 (N): CB 38.115 38.115 38.747 -0.632 RESID 366 (N): H 10.060 10.060 8.967 1.093 RESID 367 (N): N 112.125 112.125 116.294 -4.169 RESID 367 (N): HA 5.078 5.078 4.840 0.238 RESID 367 (N): CA 51.938 51.938 52.217 -0.279 RESID 367 (N): CB 41.274 41.274 41.155 0.119 RESID 367 (N): H 8.180 8.180 7.803 0.377 RESID 368 (H): HA 4.333 4.333 4.497 -0.164 RESID 368 (H): C 178.715 178.715 176.606 2.109 RESID 368 (H): CA 59.472 59.472 59.670 -0.198 RESID 368 (H): CB 31.436 31.436 29.938 1.498 RESID 369 (E): N 124.076 124.076 119.578 4.498 RESID 369 (E): HA 4.074 4.074 4.247 -0.173 RESID 369 (E): C 180.139 180.139 179.010 1.129 RESID 369 (E): CA 61.829 61.829 59.691 2.138 RESID 369 (E): CB 28.763 28.763 28.990 -0.227 RESID 369 (E): H 10.248 10.248 9.047 1.201 RESID 370 (N): N 118.192 118.192 118.391 -0.199 RESID 370 (N): HA 5.215 5.215 4.912 0.303 RESID 370 (N): C 178.685 178.685 177.815 0.870 RESID 370 (N): CA 55.950 55.950 56.816 -0.866 RESID 370 (N): CB 37.157 37.157 38.328 -1.171 RESID 370 (N): H 9.055 9.055 8.007 1.048 RESID 371 (V): N 121.762 121.762 120.351 1.411 RESID 371 (V): HA 3.969 3.969 3.826 0.143 RESID 371 (V): C 177.322 177.322 177.506 -0.184 RESID 371 (V): CA 66.705 66.705 67.125 -0.420 RESID 371 (V): CB 30.971 30.971 31.820 -0.849 RESID 371 (V): H 7.195 7.195 7.863 -0.668 RESID 372 (S): N 117.428 117.428 115.587 1.841 RESID 372 (S): HA 4.056 4.056 4.134 -0.078 RESID 372 (S): C 177.806 177.806 176.935 0.871 RESID 372 (S): CA 62.119 62.119 61.394 0.725 RESID 372 (S): CB 62.027 62.027 63.093 -1.066 RESID 372 (S): H 8.386 8.386 8.012 0.374 RESID 373 (L): N 125.046 125.046 122.469 2.577 RESID 373 (L): HA 4.207 4.207 4.153 0.054 RESID 373 (L): C 178.848 178.848 178.016 0.832 RESID 373 (L): CA 58.703 58.703 57.580 1.123 RESID 373 (L): CB 42.351 42.351 42.148 0.204 RESID 373 (L): H 8.475 8.475 8.383 0.092 RESID 374 (A): N 123.286 123.286 121.423 1.863 RESID 374 (A): HA 4.816 4.816 4.602 0.214 RESID 374 (A): C 183.318 183.318 179.638 3.680 RESID 374 (A): CA 56.193 56.193 55.310 0.883 RESID 374 (A): CB 21.213 21.213 19.399 1.813 RESID 374 (A): H 8.740 8.740 8.250 0.490 RESID 375 (K): N 120.307 120.307 116.967 3.340 RESID 375 (K): HA 3.166 3.166 3.681 -0.515 RESID 375 (K): C 177.408 177.408 177.964 -0.556 RESID 375 (K): CA 59.449 59.449 58.400 1.049 RESID 375 (K): CB 32.737 32.737 31.404 1.333 RESID 375 (K): H 8.393 8.393 7.767 0.626 RESID 376 (A): N 121.591 121.591 120.924 0.667 RESID 376 (A): HA 4.259 4.259 4.160 0.099 RESID 376 (A): C 180.136 180.136 179.298 0.838 RESID 376 (A): CA 54.240 54.240 54.210 0.030 RESID 376 (A): CB 19.323 19.323 18.622 0.701 RESID 376 (A): H 7.691 7.691 7.544 0.147 RESID 377 (K): N 113.573 113.573 116.344 -2.771 RESID 377 (K): HA 4.497 4.497 4.421 0.076 RESID 377 (K): C 177.469 177.469 177.414 0.055 RESID 377 (K): CA 55.804 55.804 55.531 0.273 RESID 377 (K): CB 34.569 34.569 33.333 1.236 RESID 377 (K): H 8.661 8.661 7.773 0.888 RESID 378 (G): N 110.593 110.593 110.051 0.542 RESID 378 (G): C 174.883 174.883 173.399 1.484 RESID 378 (G): CA 48.078 48.078 46.134 1.944 RESID 378 (G): H 8.507 8.507 8.364 0.143 RESID 379 (V): N 109.376 109.376 110.943 -1.567 RESID 379 (V): HA 5.845 5.845 5.552 0.293 RESID 379 (V): C 174.006 174.006 173.678 0.328 RESID 379 (V): CA 57.896 57.896 58.953 -1.058 RESID 379 (V): CB 37.372 37.372 35.280 2.092 RESID 379 (V): H 7.177 7.177 7.800 -0.623 RESID 380 (W): N 114.912 114.912 120.526 -5.614 RESID 380 (W): HA 5.597 5.597 5.254 0.343 RESID 380 (W): C 173.146 173.146 173.200 -0.054 RESID 380 (W): CA 56.650 56.650 56.775 -0.125 RESID 380 (W): CB 34.891 34.891 34.278 0.613 RESID 380 (W): H 8.967 8.967 8.895 0.072 RESID 381 (S): N 121.164 121.164 115.820 5.344 RESID 381 (S): C 169.071 169.071 172.090 -3.019 RESID 381 (S): CA 58.171 58.171 56.837 1.334 RESID 381 (S): CB 67.410 67.410 65.894 1.516 RESID 381 (S): H 5.088 5.088 6.494 -1.406 RESID 382 (T): N 118.263 118.263 115.522 2.741 RESID 382 (T): HA 4.808 4.808 4.172 0.636 RESID 382 (T): CA 58.014 58.014 60.077 -2.063 RESID 382 (T): CB 70.265 70.265 70.390 -0.125 RESID 382 (T): H 9.358 9.358 8.564 0.794 RESID 383 (L): N 122.995 122.995 121.532 1.463 RESID 383 (L): HA 4.646 4.646 4.516 0.130 RESID 383 (L): CA 53.693 53.693 54.281 -0.588 RESID 383 (L): CB 40.472 40.472 40.920 -0.448 RESID 383 (L): H 7.922 7.922 8.738 -0.816 RESID 384 (P): HA 4.412 4.412 4.201 0.211 RESID 384 (P): C 179.424 179.424 178.756 0.668 RESID 384 (P): CA 66.970 66.970 65.731 1.239 RESID 384 (P): CB 32.528 32.528 31.753 0.775 RESID 385 (V): N 117.084 117.084 116.663 0.421 RESID 385 (V): HA 3.764 3.764 3.903 -0.139 RESID 385 (V): C 178.457 178.457 177.401 1.056 RESID 385 (V): CA 66.430 66.430 64.950 1.480 RESID 385 (V): CB 31.373 31.373 31.828 -0.455 RESID 385 (V): H 8.428 8.428 8.140 0.288 RESID 386 (N): N 119.648 119.648 119.263 0.385 RESID 386 (N): HA 4.633 4.633 4.630 0.003 RESID 386 (N): C 176.591 176.591 177.504 -0.913 RESID 386 (N): CA 54.530 54.530 55.738 -1.208 RESID 386 (N): CB 37.895 37.895 38.227 -0.332 RESID 386 (N): H 7.325 7.325 8.100 -0.775 RESID 387 (E): N 125.658 125.658 120.380 5.278 RESID 387 (E): HA 3.854 3.854 4.091 -0.237 RESID 387 (E): C 177.917 177.917 178.369 -0.452 RESID 387 (E): CA 59.232 59.232 59.643 -0.411 RESID 387 (E): CB 29.608 29.608 29.376 0.232 RESID 387 (E): H 8.986 8.986 8.646 0.340 RESID 388 (K): N 116.892 116.892 119.493 -2.601 RESID 388 (K): HA 4.156 4.156 4.043 0.113 RESID 388 (K): C 178.772 178.772 178.455 0.317 RESID 388 (K): CA 59.415 59.415 59.173 0.242 RESID 388 (K): CB 32.312 32.312 32.154 0.158 RESID 388 (K): H 7.490 7.490 7.868 -0.378 RESID 389 (K): N 118.355 118.355 119.486 -1.131 RESID 389 (K): HA 4.004 4.004 4.087 -0.083 RESID 389 (K): C 179.471 179.471 179.121 0.350 RESID 389 (K): CA 59.629 59.629 59.290 0.339 RESID 389 (K): CB 32.627 32.627 32.416 0.211 RESID 389 (K): H 7.202 7.202 7.383 -0.181 RESID 390 (L): N 120.598 120.598 119.770 0.828 RESID 390 (L): HA 3.529 3.529 3.459 0.070 RESID 390 (L): C 178.770 178.770 178.822 -0.052 RESID 390 (L): CA 57.752 57.752 57.224 0.528 RESID 390 (L): CB 41.326 41.326 41.234 0.092 RESID 390 (L): H 8.476 8.476 8.004 0.472 RESID 391 (N): N 118.795 118.795 118.260 0.535 RESID 391 (N): HA 4.760 4.760 4.469 0.291 RESID 391 (N): C 178.298 178.298 177.950 0.348 RESID 391 (N): CA 56.637 56.637 55.924 0.713 RESID 391 (N): CB 37.921 37.921 38.295 -0.374 RESID 391 (N): H 8.327 8.327 8.069 0.258 RESID 392 (L): N 118.602 118.602 119.899 -1.297 RESID 392 (L): HA 4.065 4.065 4.178 -0.114 RESID 392 (L): CA 57.821 57.821 57.640 0.181 RESID 392 (L): CB 41.588 41.588 41.703 -0.115 RESID 392 (L): H 7.827 7.827 7.888 -0.061 RESID 393 (A): N 122.947 122.947 122.788 0.159 RESID 393 (A): HA 4.077 4.077 4.272 -0.195 RESID 393 (A): C 178.807 178.807 179.273 -0.466 RESID 393 (A): CA 55.075 55.075 54.516 0.559 RESID 393 (A): CB 18.344 18.344 18.413 -0.069 RESID 393 (A): H 8.175 8.175 8.069 0.106 RESID 394 (F): N 118.422 118.422 118.452 -0.030 RESID 394 (F): HA 3.943 3.943 4.135 -0.192 RESID 394 (F): C 177.226 177.226 176.221 1.005 RESID 394 (F): CA 61.467 61.467 60.943 0.524 RESID 394 (F): CB 38.916 38.916 39.222 -0.306 RESID 394 (F): H 8.874 8.874 7.567 1.307 RESID 395 (R): N 112.973 112.973 116.217 -3.244 RESID 395 (R): HA 4.084 4.084 4.056 0.028 RESID 395 (R): C 176.872 176.872 177.612 -0.740 RESID 395 (R): CA 57.090 57.090 57.155 -0.065 RESID 395 (R): CB 31.083 31.083 30.423 0.660 RESID 395 (R): H 7.380 7.380 7.750 -0.370 RESID 396 (S): N 112.074 112.074 113.706 -1.632 RESID 396 (S): HA 4.538 4.538 4.355 0.183 RESID 396 (S): C 173.255 173.255 175.028 -1.773 RESID 396 (S): CA 58.687 58.687 59.569 -0.882 RESID 396 (S): CB 64.967 64.967 64.371 0.596 RESID 396 (S): H 7.595 7.595 7.747 -0.152 RESID 397 (A): N 124.284 124.284 124.425 -0.141 RESID 397 (A): HA 4.649 4.649 4.437 0.212 RESID 397 (A): C 177.289 177.289 176.161 1.128 RESID 397 (A): CA 50.968 50.968 51.035 -0.067 RESID 397 (A): CB 21.302 21.302 20.894 0.408 RESID 397 (A): H 7.836 7.836 7.499 0.337 RESID 398 (R): N 121.621 121.621 119.344 2.277 RESID 398 (R): HA 3.941 3.941 4.062 -0.121 RESID 398 (R): C 176.848 176.848 175.553 1.295 RESID 398 (R): CA 58.279 58.279 58.348 -0.069 RESID 398 (R): CB 30.377 30.377 30.977 -0.600 RESID 398 (R): H 8.762 8.762 8.698 0.064 RESID 399 (S): N 109.404 109.404 109.768 -0.364 RESID 399 (S): HA 4.589 4.589 4.629 -0.040 RESID 399 (S): C 171.564 171.564 172.047 -0.483 RESID 399 (S): CA 57.202 57.202 58.306 -1.104 RESID 399 (S): CB 66.275 66.275 66.707 -0.432 RESID 399 (S): H 7.012 7.012 7.764 -0.752 RESID 400 (V): N 126.207 126.207 121.504 4.703 RESID 400 (V): HA 4.497 4.497 4.889 -0.392 RESID 400 (V): C 173.507 173.507 174.396 -0.889 RESID 400 (V): CA 61.262 61.262 61.055 0.207 RESID 400 (V): CB 32.847 32.847 34.733 -1.886 RESID 400 (V): H 9.136 9.136 8.804 0.332 RESID 401 (I): N 128.834 128.834 126.082 2.752 RESID 401 (I): C 173.823 173.823 174.748 -0.925 RESID 401 (I): CA 57.194 57.194 58.563 -1.369 RESID 401 (I): CB 36.857 36.857 39.392 -2.535 RESID 401 (I): H 9.189 9.189 9.104 0.085 RESID 402 (L): N 126.903 126.903 127.517 -0.614 RESID 402 (L): HA 4.837 4.837 4.887 -0.050 RESID 402 (L): CA 52.450 52.450 53.884 -1.434 RESID 402 (L): CB 42.632 42.632 42.505 0.127 RESID 402 (L): H 9.174 9.174 9.212 -0.038 RESID 403 (I): N 124.568 124.568 122.904 1.664 RESID 403 (I): HA 4.509 4.509 4.672 -0.163 RESID 403 (I): C 174.651 174.651 175.347 -0.696 RESID 403 (I): CA 60.833 60.833 60.378 0.455 RESID 403 (I): CB 38.998 38.998 38.716 0.282 RESID 403 (I): H 8.860 8.860 9.046 -0.186 RESID 404 (F): N 125.452 125.452 128.244 -2.792 RESID 404 (F): C 178.143 178.143 175.777 2.366 RESID 404 (F): CA 58.793 58.793 58.429 0.364 RESID 404 (F): CB 42.522 42.522 40.325 2.197 RESID 404 (F): H 8.640 8.640 9.439 -0.799 RESID 405 (S): N 114.931 114.931 115.077 -0.146 RESID 405 (S): HA 5.702 5.702 5.204 0.498 RESID 405 (S): C 174.559 174.559 172.878 1.681 RESID 405 (S): CA 56.143 56.143 57.538 -1.395 RESID 405 (S): CB 63.617 63.617 66.191 -2.574 RESID 405 (S): H 9.301 9.301 8.305 0.996 RESID 406 (V): N 131.645 131.645 121.961 9.684 RESID 406 (V): HA 3.967 3.967 4.798 -0.831 RESID 406 (V): C 177.547 177.547 176.566 0.981 RESID 406 (V): CA 62.888 62.888 60.698 2.190 RESID 406 (V): CB 31.933 31.933 33.682 -1.749 RESID 406 (V): H 9.535 9.535 8.038 1.497 RESID 407 (R): N 131.551 131.551 126.192 5.359 RESID 407 (R): HA 4.298 4.298 4.032 0.266 RESID 407 (R): C 175.157 175.157 177.818 -2.661 RESID 407 (R): CA 58.080 58.080 59.931 -1.851 RESID 407 (R): CB 31.978 31.978 30.419 1.560 RESID 407 (R): H 9.415 9.415 8.523 0.892 RESID 408 (E): N 119.693 119.693 117.054 2.639 RESID 408 (E): HA 4.151 4.151 4.218 -0.067 RESID 408 (E): C 176.444 176.444 177.492 -1.048 RESID 408 (E): CA 59.505 59.505 58.057 1.448 RESID 408 (E): CB 27.638 27.638 29.728 -2.090 RESID 408 (E): H 8.602 8.602 8.480 0.122 RESID 409 (S): N 113.912 113.912 113.228 0.684 RESID 409 (S): HA 4.358 4.358 4.671 -0.313 RESID 409 (S): C 176.433 176.433 176.095 0.338 RESID 409 (S): CA 59.850 59.850 58.278 1.572 RESID 409 (S): CB 64.913 64.913 64.565 0.348 RESID 409 (S): H 8.158 8.158 7.602 0.556 RESID 410 (G): N 112.529 112.529 111.580 0.949 RESID 410 (G): C 172.734 172.734 173.928 -1.194 RESID 410 (G): CA 46.154 46.154 45.823 0.331 RESID 410 (G): H 9.218 9.218 8.449 0.769 RESID 411 (K): N 116.618 116.618 120.991 -4.373 RESID 411 (K): HA 4.114 4.114 4.470 -0.356 RESID 411 (K): C 174.117 174.117 176.580 -2.463 RESID 411 (K): CA 54.380 54.380 55.655 -1.275 RESID 411 (K): CB 38.631 38.631 34.086 4.545 RESID 411 (K): H 6.855 6.855 7.344 -0.489 RESID 412 (F): N 116.720 116.720 124.231 -7.511 RESID 412 (F): HA 5.437 5.437 5.046 0.391 RESID 412 (F): C 177.851 177.851 176.890 0.961 RESID 412 (F): CA 56.781 56.781 58.240 -1.459 RESID 412 (F): CB 42.335 42.335 38.982 3.353 RESID 412 (F): H 8.632 8.632 8.663 -0.031 RESID 413 (Q): N 120.952 120.952 122.676 -1.724 RESID 413 (Q): HA 4.470 4.470 4.671 -0.201 RESID 413 (Q): C 173.679 173.679 176.302 -2.623 RESID 413 (Q): CA 58.552 58.552 55.974 2.578 RESID 413 (Q): CB 28.877 28.877 30.161 -1.284 RESID 413 (Q): H 8.707 8.707 9.257 -0.550 RESID 414 (G): N 102.673 102.673 105.680 -3.007 RESID 414 (G): C 172.030 172.030 171.743 0.287 RESID 414 (G): CA 44.474 44.474 45.635 -1.161 RESID 414 (G): H 7.359 7.359 7.884 -0.525 RESID 415 (F): N 112.044 112.044 115.581 -3.537 RESID 415 (F): HA 5.826 5.826 5.807 0.019 RESID 415 (F): C 173.285 173.285 172.840 0.445 RESID 415 (F): CA 56.479 56.479 54.785 1.694 RESID 415 (F): CB 42.376 42.376 42.297 0.079 RESID 415 (F): H 9.036 9.036 7.588 1.448 RESID 416 (A): N 123.879 123.879 121.009 2.870 RESID 416 (A): HA 4.641 4.641 4.641 0.000 RESID 416 (A): C 173.540 173.540 174.876 -1.336 RESID 416 (A): CA 50.050 50.050 50.810 -0.760 RESID 416 (A): CB 24.314 24.314 22.184 2.130 RESID 416 (A): H 9.242 9.242 9.011 0.231 RESID 417 (R): N 121.136 121.136 122.383 -1.247 RESID 417 (R): HA 5.186 5.186 4.996 0.190 RESID 417 (R): C 175.969 175.969 175.592 0.377 RESID 417 (R): CA 53.824 53.824 54.778 -0.954 RESID 417 (R): CB 33.132 33.132 32.467 0.665 RESID 417 (R): H 8.884 8.884 8.589 0.295 RESID 418 (L): N 128.327 128.327 127.598 0.729 RESID 418 (L): HA 4.303 4.303 4.245 0.058 RESID 418 (L): C 176.662 176.662 175.564 1.098 RESID 418 (L): CA 56.045 56.045 55.616 0.429 RESID 418 (L): CB 44.154 44.154 41.853 2.301 RESID 418 (L): H 8.977 8.977 8.601 0.376 RESID 419 (S): N 120.522 120.522 121.758 -1.236 RESID 419 (S): HA 4.985 4.985 4.486 0.499 RESID 419 (S): C 173.808 173.808 174.706 -0.898 RESID 419 (S): CA 57.791 57.791 59.657 -1.866 RESID 419 (S): CB 64.487 64.487 63.418 1.069 RESID 419 (S): H 9.082 9.082 8.889 0.193 RESID 420 (S): N 117.374 117.374 113.784 3.590 RESID 420 (S): HA 4.073 4.073 4.205 -0.132 RESID 420 (S): C 170.592 170.592 172.293 -1.701 RESID 420 (S): CA 57.619 57.619 56.813 0.806 RESID 420 (S): CB 67.048 67.048 64.320 2.728 RESID 420 (S): H 7.646 7.646 7.484 0.162 RESID 421 (E): N 113.100 113.100 119.824 -6.724 RESID 421 (E): HA 4.475 4.475 4.176 0.299 RESID 421 (E): C 178.184 178.184 176.938 1.246 RESID 421 (E): CA 55.489 55.489 55.941 -0.452 RESID 421 (E): CB 31.745 31.745 30.590 1.155 RESID 421 (E): H 7.531 7.531 8.096 -0.565 RESID 422 (S): N 120.216 120.216 115.662 4.554 RESID 422 (S): HA 3.321 3.321 4.521 -1.200 RESID 422 (S): C 174.399 174.399 174.263 0.136 RESID 422 (S): CA 57.971 57.971 59.465 -1.494 RESID 422 (S): CB 61.833 61.833 64.032 -2.200 RESID 422 (S): H 9.304 9.304 8.449 0.855 RESID 423 (H): N 118.768 118.768 121.106 -2.338 RESID 423 (H): HA 4.825 4.825 4.814 0.011 RESID 423 (H): CA 55.067 55.067 55.734 -0.667 RESID 423 (H): CB 32.920 32.920 33.552 -0.632 RESID 423 (H): H 8.196 8.196 7.658 0.538 RESID 424 (H): CA 57.006 57.006 55.008 1.998 RESID 424 (H): CB 32.071 32.071 31.011 1.060 RESID 425 (G): N 109.164 109.164 107.635 1.529 RESID 425 (G): CA 45.859 45.859 44.870 0.989 RESID 425 (G): H 8.445 8.445 6.356 2.089 RESID 426 (G): N 108.287 108.287 107.360 0.927 RESID 426 (G): CA 44.023 44.023 44.483 -0.460 RESID 426 (G): H 8.280 8.280 7.430 0.850 RESID 427 (S): N 117.704 117.704 117.167 0.537 RESID 427 (S): HA 4.524 4.524 4.597 -0.073 RESID 427 (S): CA 56.885 56.885 57.432 -0.547 RESID 427 (S): CB 62.560 62.560 63.326 -0.766 RESID 427 (S): H 8.323 8.323 8.357 -0.034 RESID 428 (P): HA 4.176 4.176 4.394 -0.218 RESID 428 (P): CA 62.935 62.935 62.412 0.523 RESID 428 (P): CB 31.980 31.980 32.347 -0.367 RESID 429 (I): N 122.475 122.475 119.299 3.176 RESID 429 (I): HA 3.589 3.589 4.021 -0.432 RESID 429 (I): CA 58.257 58.257 60.430 -2.173 RESID 429 (I): CB 36.834 36.834 37.760 -0.926 RESID 429 (I): H 7.971 7.971 8.340 -0.369 RESID 430 (H): N 127.083 127.083 123.638 3.445 RESID 430 (H): HA 4.561 4.561 4.385 0.176 RESID 430 (H): C 174.520 174.520 174.355 0.165 RESID 430 (H): CA 54.317 54.317 55.124 -0.807 RESID 430 (H): CB 27.572 27.572 27.533 0.039 RESID 430 (H): H 8.331 8.331 8.514 -0.183 RESID 431 (W): N 121.510 121.510 122.756 -1.246 RESID 431 (W): HA 4.429 4.429 4.533 -0.104 RESID 431 (W): C 176.822 176.822 176.699 0.123 RESID 431 (W): CA 56.409 56.409 56.405 0.004 RESID 431 (W): CB 31.328 31.328 29.950 1.378 RESID 431 (W): H 7.281 7.281 7.548 -0.267 RESID 432 (V): N 125.558 125.558 123.934 1.624 RESID 432 (V): HA 3.986 3.986 4.076 -0.090 RESID 432 (V): C 176.994 176.994 175.250 1.744 RESID 432 (V): CA 63.019 63.019 62.351 0.668 RESID 432 (V): CB 31.058 31.058 31.605 -0.547 RESID 432 (V): H 10.111 10.111 8.675 1.436 RESID 433 (L): N 131.040 131.040 129.848 1.192 RESID 433 (L): HA 4.454 4.454 4.515 -0.061 RESID 433 (L): CA 52.182 52.182 53.159 -0.977 RESID 433 (L): CB 41.421 41.421 40.765 0.656 RESID 433 (L): H 8.648 8.648 8.246 0.402 RESID 434 (P): HA 4.465 4.465 4.512 -0.047 RESID 434 (P): C 175.318 175.318 176.561 -1.243 RESID 434 (P): CA 61.780 61.780 62.118 -0.338 RESID 434 (P): CB 32.495 32.495 32.211 0.284 RESID 435 (A): N 124.253 124.253 123.719 0.534 RESID 435 (A): HA 4.101 4.101 4.170 -0.069 RESID 435 (A): CA 53.801 53.801 53.321 0.480 RESID 435 (A): CB 17.937 17.937 19.049 -1.112 RESID 435 (A): H 8.430 8.430 8.510 -0.080 RESID 436 (G): N 110.835 110.835 109.183 1.652 RESID 436 (G): C 173.989 173.989 174.876 -0.887 RESID 436 (G): CA 45.132 45.132 45.252 -0.120 RESID 436 (G): H 8.651 8.651 8.598 0.053 RESID 437 (M): N 120.075 120.075 119.848 0.227 RESID 437 (M): HA 4.631 4.631 4.599 0.032 RESID 437 (M): C 174.776 174.776 174.822 -0.046 RESID 437 (M): CA 55.293 55.293 55.214 0.079 RESID 437 (M): CB 34.209 34.209 33.998 0.211 RESID 437 (M): H 7.912 7.912 7.698 0.214 RESID 438 (S): N 116.658 116.658 117.276 -0.618 RESID 438 (S): HA 4.639 4.639 4.711 -0.072 RESID 438 (S): CA 56.132 56.132 56.428 -0.296 RESID 438 (S): CB 65.401 65.401 65.469 -0.068 RESID 438 (S): H 7.761 7.761 8.359 -0.598 RESID 439 (A): N 124.466 124.466 126.547 -2.081 RESID 439 (A): HA 3.895 3.895 4.266 -0.371 RESID 439 (A): CA 54.959 54.959 54.245 0.714 RESID 439 (A): CB 17.885 17.885 18.744 -0.859 RESID 439 (A): H 8.866 8.866 8.921 -0.055 RESID 440 (K): HA 4.090 4.090 4.145 -0.055 RESID 440 (K): C 178.368 178.368 177.587 0.781 RESID 440 (K): CA 57.505 57.505 57.807 -0.302 RESID 440 (K): CB 31.982 31.982 31.655 0.327 RESID 441 (M): N 118.750 118.750 116.371 2.379 RESID 441 (M): HA 4.027 4.027 4.333 -0.306 RESID 441 (M): C 174.546 174.546 175.415 -0.869 RESID 441 (M): CA 57.821 57.821 56.243 1.577 RESID 441 (M): CB 32.662 32.662 33.149 -0.487 RESID 441 (M): H 7.576 7.576 7.590 -0.014 RESID 442 (L): N 115.410 115.410 116.975 -1.565 RESID 442 (L): HA 4.370 4.370 4.550 -0.180 RESID 442 (L): C 176.962 176.962 177.830 -0.868 RESID 442 (L): CA 52.652 52.652 53.325 -0.673 RESID 442 (L): CB 41.981 41.981 43.537 -1.556 RESID 442 (L): H 6.724 6.724 7.521 -0.797 RESID 443 (G): N 105.176 105.176 104.553 0.623 RESID 443 (G): C 174.610 174.610 175.512 -0.902 RESID 443 (G): CA 46.079 46.079 45.110 0.969 RESID 443 (G): H 7.438 7.438 8.668 -1.230 RESID 444 (G): N 109.055 109.055 110.150 -1.095 RESID 444 (G): CA 44.137 44.137 43.823 0.314 RESID 444 (G): H 8.304 8.304 8.078 0.226 RESID 445 (V): N 125.230 125.230 122.688 2.542 RESID 445 (V): HA 4.364 4.364 3.878 0.486 RESID 445 (V): C 176.063 176.063 175.563 0.500 RESID 445 (V): CA 62.295 62.295 63.477 -1.182 RESID 445 (V): CB 33.835 33.835 32.031 1.804 RESID 445 (V): H 8.420 8.420 7.411 1.009 RESID 446 (F): N 128.288 128.288 124.197 4.091 RESID 446 (F): HA 4.186 4.186 5.102 -0.916 RESID 446 (F): C 175.552 175.552 174.750 0.802 RESID 446 (F): CA 57.493 57.493 54.304 3.189 RESID 446 (F): CB 40.854 40.854 41.158 -0.305 RESID 446 (F): H 9.746 9.746 8.196 1.550 RESID 447 (K): N 121.242 121.242 121.785 -0.543 RESID 447 (K): HA 4.824 4.824 4.706 0.118 RESID 447 (K): C 175.923 175.923 176.759 -0.836 RESID 447 (K): CA 55.854 55.854 56.637 -0.783 RESID 447 (K): CB 32.844 32.844 33.057 -0.213 RESID 447 (K): H 7.908 7.908 9.007 -1.099 RESID 448 (I): N 115.630 115.630 117.340 -1.710 RESID 448 (I): HA 4.969 4.969 5.232 -0.263 RESID 448 (I): C 173.097 173.097 174.467 -1.370 RESID 448 (I): CA 58.813 58.813 58.664 0.149 RESID 448 (I): CB 41.425 41.425 42.636 -1.211 RESID 448 (I): H 7.946 7.946 8.696 -0.750 RESID 449 (D): N 121.577 121.577 123.514 -1.937 RESID 449 (D): HA 4.996 4.996 4.980 0.016 RESID 449 (D): C 176.268 176.268 174.905 1.363 RESID 449 (D): CA 51.643 51.643 52.201 -0.558 RESID 449 (D): CB 42.446 42.446 42.591 -0.145 RESID 449 (D): H 8.754 8.754 8.591 0.163 RESID 450 (W): N 125.397 125.397 126.044 -0.647 RESID 450 (W): HA 3.676 3.676 4.479 -0.803 RESID 450 (W): CA 60.033 60.033 57.695 2.338 RESID 450 (W): CB 28.325 28.325 28.973 -0.648 RESID 450 (W): H 8.797 8.797 8.659 0.138 RESID 451 (I): N 124.531 124.531 124.175 0.356 RESID 451 (I): HA 4.010 4.010 3.848 0.162 RESID 451 (I): C 175.318 175.318 176.001 -0.683 RESID 451 (I): CA 60.491 60.491 61.327 -0.836 RESID 451 (I): CB 37.701 37.701 37.110 0.591 RESID 451 (I): H 8.273 8.273 7.763 0.510 RESID 452 (C): N 117.664 117.664 115.869 1.795 RESID 452 (C): HA 4.628 4.628 4.482 0.146 RESID 452 (C): C 174.202 174.202 173.737 0.465 RESID 452 (C): CA 57.840 57.840 57.604 0.236 RESID 452 (C): CB 29.961 29.961 30.546 -0.585 RESID 452 (C): H 7.285 7.285 7.050 0.235 RESID 453 (R): N 128.982 128.982 124.111 4.871 RESID 453 (R): HA 4.416 4.416 4.295 0.121 RESID 453 (R): C 174.678 174.678 176.086 -1.408 RESID 453 (R): CA 55.640 55.640 55.486 0.154 RESID 453 (R): CB 30.220 30.220 30.023 0.197 RESID 453 (R): H 10.215 10.215 8.720 1.495 RESID 454 (R): N 120.916 120.916 120.456 0.460 RESID 454 (R): HA 4.356 4.356 4.412 -0.056 RESID 454 (R): C 173.386 173.386 175.635 -2.249 RESID 454 (R): CA 54.518 54.518 54.995 -0.477 RESID 454 (R): CB 31.606 31.606 31.127 0.479 RESID 454 (R): H 7.945 7.945 7.537 0.408 RESID 455 (E): N 112.822 112.822 121.477 -8.655 RESID 455 (E): HA 4.868 4.868 4.912 -0.044 RESID 455 (E): C 176.634 176.634 175.544 1.090 RESID 455 (E): CA 54.720 54.720 55.967 -1.247 RESID 455 (E): CB 32.356 32.356 31.084 1.272 RESID 455 (E): H 7.671 7.671 8.569 -0.898 RESID 456 (L): N 119.458 119.458 121.275 -1.817 RESID 456 (L): HA 4.853 4.853 4.911 -0.058 RESID 456 (L): CA 51.287 51.287 51.861 -0.574 RESID 456 (L): CB 46.628 46.628 44.896 1.732 RESID 456 (L): H 8.453 8.453 9.087 -0.634 RESID 457 (P): HA 4.530 4.530 4.454 0.076 RESID 457 (P): CA 62.479 62.479 62.097 0.382 RESID 457 (P): CB 32.473 32.473 32.150 0.323 RESID 458 (F): N 120.576 120.576 118.542 2.034 RESID 458 (F): CA 55.691 55.691 59.105 -3.414 RESID 458 (F): CB 36.917 36.917 37.649 -0.732 RESID 458 (F): H 8.320 8.320 8.241 0.079 RESID 459 (T): HA 4.079 4.079 4.145 -0.066 RESID 459 (T): C 177.026 177.026 176.673 0.353 RESID 459 (T): CA 64.501 64.501 64.654 -0.153 RESID 459 (T): CB 67.918 67.918 68.280 -0.362 RESID 460 (K): N 118.182 118.182 119.802 -1.620 RESID 460 (K): HA 4.454 4.454 4.373 0.081 RESID 460 (K): C 176.118 176.118 177.032 -0.914 RESID 460 (K): CA 56.535 56.535 57.416 -0.881 RESID 460 (K): CB 32.646 32.646 32.698 -0.052 RESID 460 (K): H 7.579 7.579 7.765 -0.186 RESID 461 (S): N 110.236 110.236 111.641 -1.405 RESID 461 (S): HA 4.188 4.188 4.499 -0.311 RESID 461 (S): C 175.657 175.657 175.016 0.641 RESID 461 (S): CA 57.480 57.480 56.994 0.486 RESID 461 (S): CB 65.325 65.325 63.601 1.724 RESID 461 (S): H 7.909 7.909 7.410 0.499 RESID 462 (A): N 125.683 125.683 126.334 -0.651 RESID 462 (A): HA 4.195 4.195 4.068 0.127 RESID 462 (A): C 176.529 176.529 178.122 -1.593 RESID 462 (A): CA 55.042 55.042 54.659 0.383 RESID 462 (A): CB 19.050 19.050 18.679 0.371 RESID 462 (A): H 7.239 7.239 7.564 -0.325 RESID 463 (H): N 113.243 113.243 113.478 -0.235 RESID 463 (H): HA 4.528 4.528 4.509 0.019 RESID 463 (H): C 175.092 175.092 175.392 -0.300 RESID 463 (H): CA 56.056 56.056 56.226 -0.170 RESID 463 (H): CB 29.834 29.834 29.162 0.672 RESID 463 (H): H 8.861 8.861 8.406 0.455 RESID 464 (L): N 122.985 122.985 121.540 1.445 RESID 464 (L): HA 4.412 4.412 4.402 0.010 RESID 464 (L): C 175.610 175.610 175.870 -0.260 RESID 464 (L): CA 53.847 53.847 54.524 -0.677 RESID 464 (L): CB 42.179 42.179 42.861 -0.682 RESID 464 (L): H 7.357 7.357 7.315 0.042 RESID 465 (T): N 114.363 114.363 111.149 3.214 RESID 465 (T): HA 4.320 4.320 4.595 -0.275 RESID 465 (T): C 172.534 172.534 172.670 -0.136 RESID 465 (T): CA 58.703 58.703 60.620 -1.917 RESID 465 (T): CB 70.248 70.248 71.500 -1.252 RESID 465 (T): H 8.111 8.111 7.937 0.174 RESID 466 (N): N 116.730 116.730 120.130 -3.400 RESID 466 (N): HA 5.118 5.118 4.953 0.165 RESID 466 (N): CA 48.289 48.289 49.203 -0.913 RESID 466 (N): CB 40.163 40.163 40.013 0.150 RESID 466 (N): H 8.156 8.156 8.262 -0.106 RESID 467 (P): HA 3.151 3.151 3.518 -0.367 RESID 467 (P): C 175.904 175.904 175.734 0.170 RESID 467 (P): CA 63.989 63.989 63.450 0.539 RESID 467 (P): CB 32.526 32.526 31.782 0.745 RESID 468 (W): N 114.797 114.797 116.518 -1.721 RESID 468 (W): HA 5.066 5.066 4.555 0.511 RESID 468 (W): C 174.991 174.991 175.420 -0.429 RESID 468 (W): CA 54.548 54.548 55.888 -1.340 RESID 468 (W): CB 27.724 27.724 27.521 0.203 RESID 468 (W): H 7.018 7.018 7.899 -0.881 RESID 469 (N): N 119.414 119.414 115.919 3.495 RESID 469 (N): HA 5.193 5.193 4.848 0.345 RESID 469 (N): C 174.466 174.466 175.662 -1.196 RESID 469 (N): CA 51.313 51.313 51.394 -0.081 RESID 469 (N): CB 37.523 37.523 40.468 -2.945 RESID 469 (N): H 7.746 7.746 7.395 0.351 RESID 470 (E): N 113.846 113.846 121.678 -7.832 RESID 470 (E): HA 3.829 3.829 4.291 -0.462 RESID 470 (E): C 174.775 174.775 175.737 -0.962 RESID 470 (E): CA 57.245 57.245 56.487 0.758 RESID 470 (E): CB 27.522 27.522 28.205 -0.683 RESID 470 (E): H 8.640 8.640 8.734 -0.094 RESID 471 (H): N 108.193 108.193 113.830 -5.637 RESID 471 (H): HA 3.229 3.229 4.283 -1.054 RESID 471 (H): C 174.348 174.348 174.405 -0.057 RESID 471 (H): CA 58.844 58.844 57.680 1.164 RESID 471 (H): CB 27.130 27.130 27.270 -0.140 RESID 471 (H): H 7.338 7.338 7.915 -0.577 RESID 472 (K): N 118.919 118.919 119.129 -0.210 RESID 472 (K): HA 4.452 4.452 4.544 -0.092 RESID 472 (K): CA 55.697 55.697 54.725 0.972 RESID 472 (K): CB 31.936 31.936 32.666 -0.730 RESID 472 (K): H 7.445 7.445 7.984 -0.539 RESID 473 (P): HA 4.478 4.478 4.433 0.045 RESID 473 (P): CA 63.510 63.510 63.055 0.455 RESID 473 (P): CB 32.465 32.465 32.025 0.440 RESID 474 (V): N 123.919 123.919 117.990 5.929 RESID 474 (V): HA 3.903 3.903 3.819 0.084 RESID 474 (V): C 172.270 172.270 176.352 -4.082 RESID 474 (V): CA 63.669 63.669 65.050 -1.381 RESID 474 (V): CB 32.444 32.444 31.148 1.296 RESID 474 (V): H 8.191 8.191 8.428 -0.237 RESID 475 (K): N 113.288 113.288 116.610 -3.322 RESID 475 (K): HA 3.473 3.473 3.980 -0.507 RESID 475 (K): C 175.108 175.108 176.444 -1.336 RESID 475 (K): CA 57.277 57.277 57.108 0.169 RESID 475 (K): CB 28.773 28.773 32.513 -3.740 RESID 475 (K): H 7.177 7.177 7.756 -0.579 RESID 476 (I): N 121.770 121.770 120.291 1.479 RESID 476 (I): HA 3.707 3.707 3.972 -0.265 RESID 476 (I): C 175.026 175.026 175.998 -0.972 RESID 476 (I): CA 61.678 61.678 61.427 0.251 RESID 476 (I): CB 37.094 37.094 38.096 -1.002 RESID 476 (I): H 8.219 8.219 7.495 0.724 RESID 477 (G): N 113.319 113.319 107.713 5.606 RESID 477 (G): C 172.130 172.130 173.897 -1.767 RESID 477 (G): CA 45.654 45.654 44.319 1.335 RESID 477 (G): H 7.560 7.560 8.307 -0.747 RESID 478 (R): N 123.835 123.835 120.121 3.714 RESID 478 (R): HA 4.394 4.394 4.270 0.124 RESID 478 (R): C 175.161 175.161 176.409 -1.248 RESID 478 (R): CA 54.102 54.102 55.156 -1.054 RESID 478 (R): CB 31.940 31.940 30.947 0.993 RESID 478 (R): H 8.633 8.633 8.420 0.213 RESID 479 (D): N 118.261 118.261 118.522 -0.261 RESID 479 (D): HA 4.117 4.117 4.378 -0.261 RESID 479 (D): C 178.271 178.271 177.394 0.877 RESID 479 (D): CA 56.800 56.800 55.541 1.259 RESID 479 (D): CB 44.009 44.009 41.325 2.684 RESID 479 (D): H 9.024 9.024 8.365 0.659 RESID 480 (G): N 118.424 118.424 114.468 3.956 RESID 480 (G): C 173.823 173.823 174.183 -0.360 RESID 480 (G): CA 45.333 45.333 45.361 -0.028 RESID 480 (G): H 9.769 9.769 8.922 0.847 RESID 481 (Q): N 122.776 122.776 120.796 1.980 RESID 481 (Q): HA 3.951 3.951 4.342 -0.391 RESID 481 (Q): C 174.972 174.972 175.458 -0.486 RESID 481 (Q): CA 56.047 56.047 55.305 0.742 RESID 481 (Q): CB 29.422 29.422 29.618 -0.196 RESID 481 (Q): H 8.226 8.226 7.629 0.597 RESID 482 (E): N 130.376 130.376 127.063 3.313 RESID 482 (E): HA 4.449 4.449 4.089 0.360 RESID 482 (E): C 177.101 177.101 175.716 1.385 RESID 482 (E): CA 56.839 56.839 55.403 1.436 RESID 482 (E): H 9.098 9.098 8.630 0.468 RESID 483 (I): N 126.412 126.412 126.990 -0.578 RESID 483 (I): HA 3.918 3.918 4.214 -0.296 RESID 483 (I): C 173.089 173.089 175.163 -2.074 RESID 483 (I): CA 60.178 60.178 60.650 -0.472 RESID 483 (I): CB 39.723 39.723 39.517 0.206 RESID 483 (I): H 8.444 8.444 8.283 0.161 RESID 484 (E): N 129.557 129.557 124.613 4.944 RESID 484 (E): HA 1.320 1.320 1.958 -0.638 RESID 484 (E): C 173.486 173.486 177.526 -4.040 RESID 484 (E): CA 57.090 57.090 55.532 1.558 RESID 484 (E): CB 29.351 29.351 30.542 -1.191 RESID 484 (E): H 6.121 6.121 7.993 -1.872 RESID 485 (L): N 123.598 123.598 125.402 -1.804 RESID 485 (L): HA 3.889 3.889 4.280 -0.391 RESID 485 (L): C 178.027 178.027 178.108 -0.081 RESID 485 (L): CA 59.850 59.850 58.776 1.074 RESID 485 (L): CB 43.257 43.257 41.445 1.812 RESID 485 (L): H 5.797 5.797 8.335 -2.538 RESID 486 (E): N 123.325 123.325 117.410 5.915 RESID 486 (E): HA 3.879 3.879 4.040 -0.161 RESID 486 (E): C 178.236 178.236 178.718 -0.482 RESID 486 (E): CA 59.841 59.841 58.791 1.050 RESID 486 (E): CB 28.316 28.316 28.408 -0.092 RESID 486 (E): H 8.935 8.935 8.851 0.084 RESID 487 (C): N 121.625 121.625 120.183 1.442 RESID 487 (C): HA 3.757 3.757 4.000 -0.243 RESID 487 (C): C 175.782 175.782 176.442 -0.660 RESID 487 (C): CA 61.972 61.972 62.623 -0.651 RESID 487 (C): CB 25.537 25.537 27.431 -1.894 RESID 487 (C): H 8.172 8.172 7.790 0.382 RESID 488 (G): N 105.717 105.717 105.575 0.142 RESID 488 (G): C 174.061 174.061 174.507 -0.446 RESID 488 (G): CA 45.594 45.594 46.386 -0.791 RESID 488 (G): H 8.561 8.561 7.961 0.600 RESID 489 (T): N 118.467 118.467 117.695 0.772 RESID 489 (T): HA 3.298 3.298 3.764 -0.466 RESID 489 (T): C 175.097 175.097 176.281 -1.184 RESID 489 (T): CA 67.528 67.528 66.825 0.703 RESID 489 (T): CB 68.747 68.747 68.530 0.217 RESID 489 (T): H 7.586 7.586 6.819 0.767 RESID 490 (Q): N 117.225 117.225 119.703 -2.478 RESID 490 (Q): HA 3.647 3.647 3.957 -0.310 RESID 490 (Q): C 178.779 178.779 178.337 0.442 RESID 490 (Q): CA 58.612 58.612 58.666 -0.054 RESID 490 (Q): CB 28.322 28.322 28.290 0.032 RESID 490 (Q): H 7.846 7.846 7.474 0.372 RESID 491 (L): N 120.185 120.185 119.118 1.067 RESID 491 (L): HA 3.643 3.643 3.877 -0.234 RESID 491 (L): C 178.354 178.354 178.613 -0.259 RESID 491 (L): CA 57.801 57.801 57.533 0.268 RESID 491 (L): CB 41.620 41.620 41.112 0.508 RESID 491 (L): H 8.188 8.188 7.258 0.930 RESID 492 (C): N 115.095 115.095 115.404 -0.309 RESID 492 (C): HA 3.681 3.681 3.832 -0.151 RESID 492 (C): C 177.797 177.797 177.043 0.754 RESID 492 (C): CA 64.202 64.202 62.291 1.911 RESID 492 (C): CB 27.535 27.535 26.389 1.146 RESID 492 (C): H 7.647 7.647 7.394 0.253 RESID 493 (L): N 117.907 117.907 116.323 1.584 RESID 493 (L): HA 4.119 4.119 4.277 -0.158 RESID 493 (L): C 177.479 177.479 177.897 -0.418 RESID 493 (L): CA 56.568 56.568 56.230 0.338 RESID 493 (L): CB 41.404 41.404 41.942 -0.538 RESID 493 (L): H 7.649 7.649 7.138 0.511 RESID 494 (L): N 118.457 118.457 115.364 3.093 RESID 494 (L): HA 4.210 4.210 4.496 -0.286 RESID 494 (L): C 178.155 178.155 177.079 1.076 RESID 494 (L): CA 55.649 55.649 54.557 1.092 RESID 494 (L): CB 43.837 43.837 42.237 1.600 RESID 494 (L): H 7.559 7.559 7.214 0.345 RESID 495 (F): N 117.017 117.017 120.704 -3.687 RESID 495 (F): HA 4.249 4.249 4.483 -0.234 RESID 495 (F): CA 58.019 58.019 57.398 0.622 RESID 495 (F): CB 38.803 38.803 39.004 -0.201 RESID 495 (F): H 7.297 7.297 7.581 -0.284 RESID 496 (P): HA 4.790 4.790 4.736 0.054 RESID 496 (P): CA 60.936 60.936 61.478 -0.542 RESID 496 (P): CB 30.646 30.646 31.642 -0.997 RESID 497 (P): HA 4.487 4.487 4.573 -0.086 RESID 497 (P): C 177.429 177.429 177.232 0.197 RESID 497 (P): CA 62.386 62.386 62.423 -0.037 RESID 497 (P): CB 32.199 32.199 32.408 -0.209 RESID 498 (D): N 122.191 122.191 119.315 2.876 RESID 498 (D): HA 4.560 4.560 4.555 0.005 RESID 498 (D): C 176.583 176.583 176.484 0.099 RESID 498 (D): CA 55.116 55.116 53.187 1.929 RESID 498 (D): CB 42.236 42.236 38.702 3.534 RESID 498 (D): H 8.708 8.708 8.781 -0.073 RESID 499 (E): N 120.236 120.236 120.119 0.117 RESID 499 (E): HA 4.330 4.330 4.149 0.181 RESID 499 (E): C 176.304 176.304 177.357 -1.053 RESID 499 (E): CA 56.341 56.341 58.466 -2.125 RESID 499 (E): CB 30.082 30.082 28.582 1.500 RESID 499 (E): H 8.590 8.590 7.994 0.596 RESID 500 (S): N 116.795 116.795 113.064 3.731 RESID 500 (S): HA 4.442 4.442 4.367 0.075 RESID 500 (S): C 174.292 174.292 175.830 -1.538 RESID 500 (S): CA 58.382 58.382 60.240 -1.858 RESID 500 (S): CB 63.744 63.744 63.502 0.242 RESID 500 (S): H 8.297 8.297 8.147 0.150 RESID 501 (I): N 121.975 121.975 120.563 1.412 RESID 501 (I): HA 4.231 4.231 4.065 0.166 RESID 501 (I): C 175.043 175.043 176.438 -1.395 RESID 501 (I): CA 60.977 60.977 62.053 -1.076 RESID 501 (I): CB 38.957 38.957 38.678 0.279 RESID 501 (I): H 8.053 8.053 7.735 0.318 N HA C CA CB H RESID 350 (K): ----- 0.142 ----- 0.368 0.758 ----- RESID 351 (L): -0.037 -0.108 -0.006 -0.039 -0.093 0.115 RESID 352 (K): -2.685 -0.199 0.278 1.027 0.347 -0.235 RESID 353 (S): -0.974 0.039 0.322 0.081 0.179 0.216 RESID 354 (V): 1.239 0.106 -1.018 -1.588 0.163 -0.176 RESID 355 (L): -1.426 -0.287 -0.678 -1.874 1.021 0.173 RESID 356 (Q): 3.971 -0.247 -1.201 -0.376 -0.380 -0.601 RESID 357 (D): 4.484 -0.511 -0.985 1.140 -3.129 1.260 RESID 358 (A): -3.981 0.021 1.471 -0.248 0.316 -1.028 RESID 359 (R): -4.115 0.043 -1.003 -0.940 1.612 -0.447 RESID 360 (F): -1.580 -0.075 -0.336 -0.399 2.159 0.750 RESID 361 (F): -1.430 -0.198 -1.099 -0.108 -0.255 -0.339 RESID 362 (L): -0.471 -0.020 -0.725 -1.058 1.227 -0.223 RESID 363 (I): 1.180 -0.756 -0.178 -2.045 -2.732 -0.008 RESID 364 (K): 0.185 0.180 -1.832 -3.191 -5.186 0.609 RESID 365 (S): -8.810 -0.975 3.443 -3.686 0.463 -1.891 RESID 366 (N): 4.863 0.001 ----- 0.909 -0.632 1.093 RESID 367 (N): -4.169 0.238 ----- -0.279 0.119 0.377 RESID 368 (H): ----- -0.164 2.109 -0.198 1.498 ----- RESID 369 (E): 4.498 -0.173 1.129 2.138 -0.227 1.201 RESID 370 (N): -0.199 0.303 0.870 -0.866 -1.171 1.048 RESID 371 (V): 1.411 0.143 -0.184 -0.420 -0.849 -0.668 RESID 372 (S): 1.841 -0.078 0.871 0.725 -1.066 0.374 RESID 373 (L): 2.577 0.054 0.832 1.123 0.204 0.092 RESID 374 (A): 1.863 0.214 3.680 0.883 1.813 0.490 RESID 375 (K): 3.340 -0.515 -0.556 1.049 1.333 0.626 RESID 376 (A): 0.667 0.099 0.838 0.030 0.701 0.147 RESID 377 (K): -2.771 0.076 0.055 0.273 1.236 0.888 RESID 378 (G): 0.542 ----- 1.484 1.944 ----- 0.143 RESID 379 (V): -1.567 0.293 0.328 -1.058 2.092 -0.623 RESID 380 (W): -5.614 0.343 -0.054 -0.125 0.613 0.072 RESID 381 (S): 5.344 ----- -3.019 1.334 1.516 -1.406 RESID 382 (T): 2.741 0.636 ----- -2.063 -0.125 0.794 RESID 383 (L): 1.463 0.130 ----- -0.588 -0.448 -0.816 RESID 384 (P): ----- 0.211 0.668 1.239 0.775 ----- RESID 385 (V): 0.421 -0.139 1.056 1.480 -0.455 0.288 RESID 386 (N): 0.385 0.003 -0.913 -1.208 -0.332 -0.775 RESID 387 (E): 5.278 -0.237 -0.452 -0.411 0.232 0.340 RESID 388 (K): -2.601 0.113 0.317 0.242 0.158 -0.378 RESID 389 (K): -1.131 -0.083 0.350 0.339 0.211 -0.181 RESID 390 (L): 0.828 0.070 -0.052 0.528 0.092 0.472 RESID 391 (N): 0.535 0.291 0.348 0.713 -0.374 0.258 RESID 392 (L): -1.297 -0.114 ----- 0.181 -0.115 -0.061 RESID 393 (A): 0.159 -0.195 -0.466 0.559 -0.069 0.106 RESID 394 (F): -0.030 -0.192 1.005 0.524 -0.306 1.307 RESID 395 (R): -3.244 0.028 -0.740 -0.065 0.660 -0.370 RESID 396 (S): -1.632 0.183 -1.773 -0.882 0.596 -0.152 RESID 397 (A): -0.141 0.212 1.128 -0.067 0.408 0.337 RESID 398 (R): 2.277 -0.121 1.295 -0.069 -0.600 0.064 RESID 399 (S): -0.364 -0.040 -0.483 -1.104 -0.432 -0.752 RESID 400 (V): 4.703 -0.392 -0.889 0.207 -1.886 0.332 RESID 401 (I): 2.752 ----- -0.925 -1.369 -2.535 0.085 RESID 402 (L): -0.614 -0.050 ----- -1.434 0.127 -0.038 RESID 403 (I): 1.664 -0.163 -0.696 0.455 0.282 -0.186 RESID 404 (F): -2.792 ----- 2.366 0.364 2.197 -0.799 RESID 405 (S): -0.146 0.498 1.681 -1.395 -2.574 0.996 RESID 406 (V): 9.684 -0.831 0.981 2.190 -1.749 1.497 RESID 407 (R): 5.359 0.266 -2.661 -1.851 1.560 0.892 RESID 408 (E): 2.639 -0.067 -1.048 1.448 -2.090 0.122 RESID 409 (S): 0.684 -0.313 0.338 1.572 0.348 0.556 RESID 410 (G): 0.949 ----- -1.194 0.331 ----- 0.769 RESID 411 (K): -4.373 -0.356 -2.463 -1.275 4.545 -0.489 RESID 412 (F): -7.511 0.391 0.961 -1.459 3.353 -0.031 RESID 413 (Q): -1.724 -0.201 -2.623 2.578 -1.284 -0.550 RESID 414 (G): -3.007 ----- 0.287 -1.161 ----- -0.525 RESID 415 (F): -3.537 0.019 0.445 1.694 0.079 1.448 RESID 416 (A): 2.870 0.000 -1.336 -0.760 2.130 0.231 RESID 417 (R): -1.247 0.190 0.377 -0.954 0.665 0.295 RESID 418 (L): 0.729 0.058 1.098 0.429 2.301 0.376 RESID 419 (S): -1.236 0.499 -0.898 -1.866 1.069 0.193 RESID 420 (S): 3.590 -0.132 -1.701 0.806 2.728 0.162 RESID 421 (E): -6.724 0.299 1.246 -0.452 1.155 -0.565 RESID 422 (S): 4.554 -1.200 0.136 -1.494 -2.200 0.855 RESID 423 (H): -2.338 0.011 ----- -0.667 -0.632 0.538 RESID 424 (H): ----- ----- ----- 1.998 1.060 ----- RESID 425 (G): 1.529 ----- ----- 0.989 ----- 2.089 RESID 426 (G): 0.927 ----- ----- -0.460 ----- 0.850 RESID 427 (S): 0.537 -0.073 ----- -0.547 -0.766 -0.034 RESID 428 (P): ----- -0.218 ----- 0.523 -0.367 ----- RESID 429 (I): 3.176 -0.432 ----- -2.173 -0.926 -0.369 RESID 430 (H): 3.445 0.176 0.165 -0.807 0.039 -0.183 RESID 431 (W): -1.246 -0.104 0.123 0.004 1.378 -0.267 RESID 432 (V): 1.624 -0.090 1.744 0.668 -0.547 1.436 RESID 433 (L): 1.192 -0.061 ----- -0.977 0.656 0.402 RESID 434 (P): ----- -0.047 -1.243 -0.338 0.284 ----- RESID 435 (A): 0.534 -0.069 ----- 0.480 -1.112 -0.080 RESID 436 (G): 1.652 ----- -0.887 -0.120 ----- 0.053 RESID 437 (M): 0.227 0.032 -0.046 0.079 0.211 0.214 RESID 438 (S): -0.618 -0.072 ----- -0.296 -0.068 -0.598 RESID 439 (A): -2.081 -0.371 ----- 0.714 -0.859 -0.055 RESID 440 (K): ----- -0.055 0.781 -0.302 0.327 ----- RESID 441 (M): 2.379 -0.306 -0.869 1.577 -0.487 -0.014 RESID 442 (L): -1.565 -0.180 -0.868 -0.673 -1.556 -0.797 RESID 443 (G): 0.623 ----- -0.902 0.969 ----- -1.230 RESID 444 (G): -1.095 ----- ----- 0.314 ----- 0.226 RESID 445 (V): 2.542 0.486 0.500 -1.182 1.804 1.009 RESID 446 (F): 4.091 -0.916 0.802 3.189 -0.305 1.550 RESID 447 (K): -0.543 0.118 -0.836 -0.783 -0.213 -1.099 RESID 448 (I): -1.710 -0.263 -1.370 0.149 -1.211 -0.750 RESID 449 (D): -1.937 0.016 1.363 -0.558 -0.145 0.163 RESID 450 (W): -0.647 -0.803 ----- 2.338 -0.648 0.138 RESID 451 (I): 0.356 0.162 -0.683 -0.836 0.591 0.510 RESID 452 (C): 1.795 0.146 0.465 0.236 -0.585 0.235 RESID 453 (R): 4.871 0.121 -1.408 0.154 0.197 1.495 RESID 454 (R): 0.460 -0.056 -2.249 -0.477 0.479 0.408 RESID 455 (E): -8.655 -0.044 1.090 -1.247 1.272 -0.898 RESID 456 (L): -1.817 -0.058 ----- -0.574 1.732 -0.634 RESID 457 (P): ----- 0.076 ----- 0.382 0.323 ----- RESID 458 (F): 2.034 ----- ----- -3.414 -0.732 0.079 RESID 459 (T): ----- -0.066 0.353 -0.153 -0.362 ----- RESID 460 (K): -1.620 0.081 -0.914 -0.881 -0.052 -0.186 RESID 461 (S): -1.405 -0.311 0.641 0.486 1.724 0.499 RESID 462 (A): -0.651 0.127 -1.593 0.383 0.371 -0.325 RESID 463 (H): -0.235 0.019 -0.300 -0.170 0.672 0.455 RESID 464 (L): 1.445 0.010 -0.260 -0.677 -0.682 0.042 RESID 465 (T): 3.214 -0.275 -0.136 -1.917 -1.252 0.174 RESID 466 (N): -3.400 0.165 ----- -0.913 0.150 -0.106 RESID 467 (P): ----- -0.367 0.170 0.539 0.745 ----- RESID 468 (W): -1.721 0.511 -0.429 -1.340 0.203 -0.881 RESID 469 (N): 3.495 0.345 -1.196 -0.081 -2.945 0.351 RESID 470 (E): -7.832 -0.462 -0.962 0.758 -0.683 -0.094 RESID 471 (H): -5.637 -1.054 -0.057 1.164 -0.140 -0.577 RESID 472 (K): -0.210 -0.092 ----- 0.972 -0.730 -0.539 RESID 473 (P): ----- 0.045 ----- 0.455 0.440 ----- RESID 474 (V): 5.929 0.084 -4.082 -1.381 1.296 -0.237 RESID 475 (K): -3.322 -0.507 -1.336 0.169 -3.740 -0.579 RESID 476 (I): 1.479 -0.265 -0.972 0.251 -1.002 0.724 RESID 477 (G): 5.606 ----- -1.767 1.335 ----- -0.747 RESID 478 (R): 3.714 0.124 -1.248 -1.054 0.993 0.213 RESID 479 (D): -0.261 -0.261 0.877 1.259 2.684 0.659 RESID 480 (G): 3.956 ----- -0.360 -0.028 ----- 0.847 RESID 481 (Q): 1.980 -0.391 -0.486 0.742 -0.196 0.597 RESID 482 (E): 3.313 0.360 1.385 1.436 ----- 0.468 RESID 483 (I): -0.578 -0.296 -2.074 -0.472 0.206 0.161 RESID 484 (E): 4.944 -0.638 -4.040 1.558 -1.191 -1.872 RESID 485 (L): -1.804 -0.391 -0.081 1.074 1.812 -2.538 RESID 486 (E): 5.915 -0.161 -0.482 1.050 -0.092 0.084 RESID 487 (C): 1.442 -0.243 -0.660 -0.651 -1.894 0.382 RESID 488 (G): 0.142 ----- -0.446 -0.791 ----- 0.600 RESID 489 (T): 0.772 -0.466 -1.184 0.703 0.217 0.767 RESID 490 (Q): -2.478 -0.310 0.442 -0.054 0.032 0.372 RESID 491 (L): 1.067 -0.234 -0.259 0.268 0.508 0.930 RESID 492 (C): -0.309 -0.151 0.754 1.911 1.146 0.253 RESID 493 (L): 1.584 -0.158 -0.418 0.338 -0.538 0.511 RESID 494 (L): 3.093 -0.286 1.076 1.092 1.600 0.345 RESID 495 (F): -3.687 -0.234 ----- 0.622 -0.201 -0.284 RESID 496 (P): ----- 0.054 ----- -0.542 -0.997 ----- RESID 497 (P): ----- -0.086 0.197 -0.037 -0.209 ----- RESID 498 (D): 2.876 0.005 0.099 1.929 3.534 -0.073 RESID 499 (E): 0.117 0.181 -1.053 -2.125 1.500 0.596 RESID 500 (S): 3.731 0.075 -1.538 -1.858 0.242 0.150 RESID 501 (I): 1.412 0.166 -1.395 -1.076 0.279 0.318 DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 139 Average Difference: -0.323 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 157 Average Difference: 0.085 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 124 Average Difference: 0.229 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 153 Average Difference: 0.041 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 141 Average Difference: -0.105 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 139 Average Difference: -0.101 +/- 0.703 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.453 -0.168 RESID 348 (T): CA 62.540 62.540 62.293 0.247 RESID 348 (T): CB 69.602 69.602 69.830 -0.228 RESID 350 (K): HA 4.170 4.170 4.350 -0.180 RESID 350 (K): CA 58.474 58.474 58.469 0.005 RESID 350 (K): CB 32.279 32.279 32.536 -0.257 RESID 351 (L): N 120.213 120.213 121.859 -1.646 RESID 351 (L): HA 4.100 4.100 4.323 -0.223 RESID 351 (L): C 177.903 177.903 178.206 -0.303 RESID 351 (L): CA 57.512 57.512 57.321 0.191 RESID 351 (L): CB 41.589 41.589 40.940 0.649 RESID 351 (L): H 8.024 8.024 7.963 0.061 RESID 352 (K): N 116.917 116.917 119.467 -2.550 RESID 352 (K): HA 3.787 3.787 4.039 -0.252 RESID 352 (K): C 179.038 179.038 178.822 0.216 RESID 352 (K): CA 59.975 59.975 58.917 1.058 RESID 352 (K): CB 31.965 31.965 31.548 0.417 RESID 352 (K): H 8.058 8.058 8.552 -0.494 RESID 353 (S): N 112.249 112.249 113.155 -0.906 RESID 353 (S): HA 4.260 4.260 4.221 0.039 RESID 353 (S): C 176.897 176.897 176.538 0.359 RESID 353 (S): CA 61.161 61.161 61.096 0.065 RESID 353 (S): CB 63.077 63.077 62.895 0.182 RESID 353 (S): H 7.844 7.844 7.649 0.195 RESID 354 (V): N 119.186 119.186 117.840 1.346 RESID 354 (V): HA 4.017 4.017 3.925 0.092 RESID 354 (V): C 176.094 176.094 177.111 -1.017 RESID 354 (V): CA 63.999 63.999 65.536 -1.537 RESID 354 (V): CB 31.878 31.878 31.726 0.152 RESID 354 (V): H 7.685 7.685 7.837 -0.152 RESID 355 (L): N 115.840 115.840 117.263 -1.423 RESID 355 (L): HA 4.037 4.037 4.336 -0.299 RESID 355 (L): C 177.550 177.550 178.185 -0.635 RESID 355 (L): CA 54.949 54.949 56.788 -1.839 RESID 355 (L): CB 41.746 41.746 40.681 1.065 RESID 355 (L): H 7.422 7.422 7.252 0.170 RESID 356 (Q): N 119.443 119.443 115.463 3.980 RESID 356 (Q): HA 3.962 3.962 4.211 -0.249 RESID 356 (Q): C 175.804 175.804 177.000 -1.196 RESID 356 (Q): CA 57.267 57.267 57.633 -0.366 RESID 356 (Q): CB 28.681 28.681 29.069 -0.388 RESID 356 (Q): H 7.068 7.068 7.682 -0.614 RESID 357 (D): N 121.863 121.863 117.366 4.497 RESID 357 (D): HA 4.309 4.309 4.818 -0.509 RESID 357 (D): C 173.997 173.997 175.050 -1.053 RESID 357 (D): CA 55.237 55.237 54.135 1.102 RESID 357 (D): CB 40.328 40.328 43.522 -3.194 RESID 357 (D): H 9.042 9.042 7.802 1.240 RESID 358 (A): N 119.763 119.763 123.929 -4.166 RESID 358 (A): HA 4.611 4.611 4.560 0.051 RESID 358 (A): C 177.500 177.500 176.038 1.462 RESID 358 (A): CA 51.476 51.476 51.829 -0.353 RESID 358 (A): CB 20.108 20.108 19.746 0.362 RESID 358 (A): H 6.955 6.955 8.039 -1.084 RESID 359 (R): N 114.874 114.874 119.160 -4.286 RESID 359 (R): HA 4.623 4.623 4.596 0.027 RESID 359 (R): C 174.269 174.269 175.305 -1.036 RESID 359 (R): CA 54.279 54.279 55.222 -0.943 RESID 359 (R): CB 33.639 33.639 32.014 1.625 RESID 359 (R): H 7.749 7.749 8.229 -0.480 RESID 360 (F): N 119.607 119.607 121.101 -1.494 RESID 360 (F): HA 5.268 5.268 5.370 -0.102 RESID 360 (F): C 174.957 174.957 175.314 -0.357 RESID 360 (F): CA 56.423 56.423 56.803 -0.380 RESID 360 (F): CB 43.358 43.358 41.389 1.969 RESID 360 (F): H 8.975 8.975 8.161 0.814 RESID 361 (F): N 119.346 119.346 120.044 -0.698 RESID 361 (F): HA 4.929 4.929 5.273 -0.344 RESID 361 (F): C 173.329 173.329 174.363 -1.034 RESID 361 (F): CA 56.478 56.478 56.546 -0.068 RESID 361 (F): CB 42.471 42.471 43.228 -0.757 RESID 361 (F): H 9.111 9.111 9.391 -0.280 RESID 362 (L): N 125.607 125.607 125.286 0.321 RESID 362 (L): HA 4.604 4.604 4.688 -0.084 RESID 362 (L): C 174.016 174.016 174.891 -0.875 RESID 362 (L): CA 54.128 54.128 54.779 -0.651 RESID 362 (L): CB 44.265 44.265 43.316 0.950 RESID 362 (L): H 9.005 9.005 9.111 -0.106 RESID 363 (I): N 129.378 129.378 128.121 1.257 RESID 363 (I): HA 4.538 4.538 4.420 0.118 RESID 363 (I): C 175.051 175.051 174.521 0.530 RESID 363 (I): CA 55.741 55.741 58.687 -2.946 RESID 363 (I): CB 37.090 37.090 39.430 -2.340 RESID 363 (I): H 8.980 8.980 9.057 -0.077 RESID 364 (K): N 125.419 125.419 125.207 0.212 RESID 364 (K): HA 5.481 5.481 5.179 0.302 RESID 364 (K): C 173.706 173.706 175.725 -2.019 RESID 364 (K): CA 50.279 50.279 53.385 -3.106 RESID 364 (K): CB 31.234 31.234 35.468 -4.234 RESID 364 (K): H 9.255 9.255 8.541 0.714 RESID 365 (S): N 105.270 105.270 114.124 -8.854 RESID 365 (S): HA 3.830 3.830 4.778 -0.948 RESID 365 (S): C 176.937 176.937 173.742 3.195 RESID 365 (S): CA 53.266 53.266 56.934 -3.668 RESID 365 (S): CB 66.038 66.038 65.591 0.447 RESID 365 (S): H 6.465 6.465 8.296 -1.831 RESID 366 (N): N 127.222 127.222 123.072 4.150 RESID 366 (N): HA 4.750 4.750 4.707 0.043 RESID 366 (N): CA 54.382 54.382 53.827 0.555 RESID 366 (N): CB 38.115 38.115 38.835 -0.720 RESID 366 (N): H 10.060 10.060 8.962 1.098 RESID 367 (N): N 112.125 112.125 115.804 -3.679 RESID 367 (N): HA 5.078 5.078 4.809 0.269 RESID 367 (N): CA 51.938 51.938 52.141 -0.203 RESID 367 (N): CB 41.274 41.274 41.325 -0.051 RESID 367 (N): H 8.180 8.180 7.646 0.534 RESID 368 (H): HA 4.333 4.333 4.521 -0.188 RESID 368 (H): C 178.715 178.715 176.839 1.876 RESID 368 (H): CA 59.472 59.472 59.923 -0.451 RESID 368 (H): CB 31.436 31.436 30.042 1.394 RESID 369 (E): N 124.076 124.076 119.998 4.078 RESID 369 (E): HA 4.074 4.074 4.223 -0.149 RESID 369 (E): C 180.139 180.139 178.781 1.358 RESID 369 (E): CA 61.829 61.829 60.033 1.796 RESID 369 (E): CB 28.763 28.763 28.863 -0.100 RESID 369 (E): H 10.248 10.248 9.032 1.216 RESID 370 (N): N 118.192 118.192 118.140 0.052 RESID 370 (N): HA 5.215 5.215 4.865 0.350 RESID 370 (N): C 178.685 178.685 177.739 0.946 RESID 370 (N): CA 55.950 55.950 56.965 -1.015 RESID 370 (N): CB 37.157 37.157 38.512 -1.355 RESID 370 (N): H 9.055 9.055 7.968 1.087 RESID 371 (V): N 121.762 121.762 119.567 2.195 RESID 371 (V): HA 3.969 3.969 4.028 -0.059 RESID 371 (V): C 177.322 177.322 176.991 0.331 RESID 371 (V): CA 66.705 66.705 65.649 1.056 RESID 371 (V): CB 30.971 30.971 31.873 -0.902 RESID 371 (V): H 7.195 7.195 7.809 -0.614 RESID 372 (S): N 117.428 117.428 115.891 1.537 RESID 372 (S): HA 4.056 4.056 4.073 -0.017 RESID 372 (S): C 177.806 177.806 176.558 1.248 RESID 372 (S): CA 62.119 62.119 61.419 0.700 RESID 372 (S): CB 62.027 62.027 62.990 -0.963 RESID 372 (S): H 8.386 8.386 7.930 0.456 RESID 373 (L): N 125.046 125.046 122.593 2.453 RESID 373 (L): HA 4.207 4.207 4.158 0.049 RESID 373 (L): C 178.848 178.848 177.997 0.851 RESID 373 (L): CA 58.703 58.703 57.559 1.144 RESID 373 (L): CB 42.351 42.351 42.146 0.205 RESID 373 (L): H 8.475 8.475 8.300 0.175 RESID 374 (A): N 123.286 123.286 121.538 1.748 RESID 374 (A): HA 4.816 4.816 4.585 0.231 RESID 374 (A): C 183.318 183.318 179.678 3.640 RESID 374 (A): CA 56.193 56.193 55.365 0.828 RESID 374 (A): CB 21.213 21.213 19.338 1.875 RESID 374 (A): H 8.740 8.740 8.279 0.461 RESID 375 (K): N 120.307 120.307 116.834 3.473 RESID 375 (K): HA 3.166 3.166 3.651 -0.485 RESID 375 (K): C 177.408 177.408 177.658 -0.250 RESID 375 (K): CA 59.449 59.449 58.329 1.120 RESID 375 (K): CB 32.737 32.737 31.363 1.374 RESID 375 (K): H 8.393 8.393 7.786 0.607 RESID 376 (A): N 121.591 121.591 120.531 1.060 RESID 376 (A): HA 4.259 4.259 4.165 0.094 RESID 376 (A): C 180.136 180.136 179.353 0.783 RESID 376 (A): CA 54.240 54.240 54.109 0.131 RESID 376 (A): CB 19.323 19.323 18.777 0.546 RESID 376 (A): H 7.691 7.691 7.493 0.198 RESID 377 (K): N 113.573 113.573 115.801 -2.228 RESID 377 (K): HA 4.497 4.497 4.460 0.037 RESID 377 (K): C 177.469 177.469 177.647 -0.178 RESID 377 (K): CA 55.804 55.804 55.450 0.354 RESID 377 (K): CB 34.569 34.569 33.647 0.922 RESID 377 (K): H 8.661 8.661 7.672 0.989 RESID 378 (G): N 110.593 110.593 108.763 1.830 RESID 378 (G): C 174.883 174.883 173.365 1.518 RESID 378 (G): CA 48.078 48.078 46.139 1.939 RESID 378 (G): H 8.507 8.507 8.615 -0.108 RESID 379 (V): N 109.376 109.376 112.246 -2.870 RESID 379 (V): HA 5.845 5.845 5.575 0.270 RESID 379 (V): C 174.006 174.006 173.651 0.355 RESID 379 (V): CA 57.896 57.896 59.370 -1.474 RESID 379 (V): CB 37.372 37.372 34.989 2.383 RESID 379 (V): H 7.177 7.177 7.801 -0.625 RESID 380 (W): N 114.912 114.912 120.687 -5.775 RESID 380 (W): HA 5.597 5.597 5.189 0.408 RESID 380 (W): C 173.146 173.146 173.154 -0.008 RESID 380 (W): CA 56.650 56.650 56.593 0.057 RESID 380 (W): CB 34.891 34.891 34.229 0.662 RESID 380 (W): H 8.967 8.967 8.921 0.046 RESID 381 (S): N 121.164 121.164 115.687 5.477 RESID 381 (S): C 169.071 169.071 172.062 -2.991 RESID 381 (S): CA 58.171 58.171 57.076 1.095 RESID 381 (S): CB 67.410 67.410 65.403 2.007 RESID 381 (S): H 5.088 5.088 6.515 -1.427 RESID 382 (T): N 118.263 118.263 115.146 3.117 RESID 382 (T): HA 4.808 4.808 4.242 0.566 RESID 382 (T): CA 58.014 58.014 59.762 -1.748 RESID 382 (T): CB 70.265 70.265 70.150 0.115 RESID 382 (T): H 9.358 9.358 8.205 1.153 RESID 383 (L): N 122.995 122.995 121.129 1.866 RESID 383 (L): HA 4.646 4.646 4.610 0.036 RESID 383 (L): CA 53.693 53.693 54.205 -0.511 RESID 383 (L): CB 40.472 40.472 41.210 -0.738 RESID 383 (L): H 7.922 7.922 8.625 -0.703 RESID 384 (P): HA 4.412 4.412 4.193 0.219 RESID 384 (P): C 179.424 179.424 179.047 0.377 RESID 384 (P): CA 66.970 66.970 65.731 1.239 RESID 384 (P): CB 32.528 32.528 31.904 0.624 RESID 385 (V): N 117.084 117.084 115.973 1.111 RESID 385 (V): HA 3.764 3.764 3.834 -0.070 RESID 385 (V): C 178.457 178.457 177.097 1.360 RESID 385 (V): CA 66.430 66.430 64.842 1.588 RESID 385 (V): CB 31.373 31.373 31.889 -0.516 RESID 385 (V): H 8.428 8.428 8.113 0.315 RESID 386 (N): N 119.648 119.648 118.778 0.870 RESID 386 (N): HA 4.633 4.633 4.610 0.023 RESID 386 (N): C 176.591 176.591 177.620 -1.029 RESID 386 (N): CA 54.530 54.530 55.434 -0.904 RESID 386 (N): CB 37.895 37.895 38.192 -0.297 RESID 386 (N): H 7.325 7.325 7.914 -0.589 RESID 387 (E): N 125.658 125.658 120.339 5.319 RESID 387 (E): HA 3.854 3.854 4.120 -0.266 RESID 387 (E): C 177.917 177.917 178.371 -0.454 RESID 387 (E): CA 59.232 59.232 59.708 -0.476 RESID 387 (E): CB 29.608 29.608 29.407 0.201 RESID 387 (E): H 8.986 8.986 8.544 0.442 RESID 388 (K): N 116.892 116.892 119.947 -3.055 RESID 388 (K): HA 4.156 4.156 4.002 0.154 RESID 388 (K): C 178.772 178.772 178.523 0.249 RESID 388 (K): CA 59.415 59.415 59.720 -0.305 RESID 388 (K): CB 32.312 32.312 32.240 0.072 RESID 388 (K): H 7.490 7.490 7.685 -0.195 RESID 389 (K): N 118.355 118.355 119.541 -1.186 RESID 389 (K): HA 4.004 4.004 4.053 -0.049 RESID 389 (K): C 179.471 179.471 179.163 0.308 RESID 389 (K): CA 59.629 59.629 59.350 0.279 RESID 389 (K): CB 32.627 32.627 32.414 0.213 RESID 389 (K): H 7.202 7.202 7.414 -0.212 RESID 390 (L): N 120.598 120.598 119.578 1.020 RESID 390 (L): HA 3.529 3.529 3.466 0.063 RESID 390 (L): C 178.770 178.770 178.840 -0.070 RESID 390 (L): CA 57.752 57.752 57.207 0.545 RESID 390 (L): CB 41.326 41.326 41.201 0.125 RESID 390 (L): H 8.476 8.476 8.017 0.459 RESID 391 (N): N 118.795 118.795 118.349 0.446 RESID 391 (N): HA 4.760 4.760 4.477 0.283 RESID 391 (N): C 178.298 178.298 177.982 0.316 RESID 391 (N): CA 56.637 56.637 55.908 0.729 RESID 391 (N): CB 37.921 37.921 38.314 -0.393 RESID 391 (N): H 8.327 8.327 7.975 0.352 RESID 392 (L): N 118.602 118.602 119.919 -1.317 RESID 392 (L): HA 4.065 4.065 4.168 -0.103 RESID 392 (L): CA 57.821 57.821 57.537 0.284 RESID 392 (L): CB 41.588 41.588 41.752 -0.164 RESID 392 (L): H 7.827 7.827 8.083 -0.256 RESID 393 (A): N 122.947 122.947 122.200 0.747 RESID 393 (A): HA 4.077 4.077 4.260 -0.183 RESID 393 (A): C 178.807 178.807 179.363 -0.556 RESID 393 (A): CA 55.075 55.075 54.455 0.621 RESID 393 (A): CB 18.344 18.344 18.474 -0.130 RESID 393 (A): H 8.175 8.175 8.078 0.097 RESID 394 (F): N 118.422 118.422 118.176 0.246 RESID 394 (F): HA 3.943 3.943 4.163 -0.220 RESID 394 (F): C 177.226 177.226 176.275 0.951 RESID 394 (F): CA 61.467 61.467 60.913 0.553 RESID 394 (F): CB 38.916 38.916 39.181 -0.265 RESID 394 (F): H 8.874 8.874 7.593 1.281 RESID 395 (R): N 112.973 112.973 116.253 -3.280 RESID 395 (R): HA 4.084 4.084 4.039 0.045 RESID 395 (R): C 176.872 176.872 177.433 -0.561 RESID 395 (R): CA 57.090 57.090 57.082 0.008 RESID 395 (R): CB 31.083 31.083 30.544 0.539 RESID 395 (R): H 7.380 7.380 7.604 -0.224 RESID 396 (S): N 112.074 112.074 114.098 -2.024 RESID 396 (S): HA 4.538 4.538 4.359 0.179 RESID 396 (S): C 173.255 173.255 175.194 -1.939 RESID 396 (S): CA 58.687 58.687 59.349 -0.662 RESID 396 (S): CB 64.967 64.967 64.308 0.659 RESID 396 (S): H 7.595 7.595 7.633 -0.038 RESID 397 (A): N 124.284 124.284 123.862 0.422 RESID 397 (A): HA 4.649 4.649 4.484 0.165 RESID 397 (A): C 177.289 177.289 176.121 1.168 RESID 397 (A): CA 50.968 50.968 51.061 -0.093 RESID 397 (A): CB 21.302 21.302 20.681 0.621 RESID 397 (A): H 7.836 7.836 7.596 0.240 RESID 398 (R): N 121.621 121.621 119.270 2.351 RESID 398 (R): HA 3.941 3.941 4.070 -0.129 RESID 398 (R): C 176.848 176.848 175.545 1.303 RESID 398 (R): CA 58.279 58.279 58.299 -0.020 RESID 398 (R): CB 30.377 30.377 30.991 -0.614 RESID 398 (R): H 8.762 8.762 8.632 0.130 RESID 399 (S): N 109.404 109.404 109.900 -0.496 RESID 399 (S): HA 4.589 4.589 4.646 -0.057 RESID 399 (S): C 171.564 171.564 172.056 -0.492 RESID 399 (S): CA 57.202 57.202 58.329 -1.127 RESID 399 (S): CB 66.275 66.275 66.723 -0.448 RESID 399 (S): H 7.012 7.012 7.752 -0.740 RESID 400 (V): N 126.207 126.207 121.500 4.707 RESID 400 (V): HA 4.497 4.497 4.951 -0.454 RESID 400 (V): C 173.507 173.507 174.450 -0.943 RESID 400 (V): CA 61.262 61.262 60.992 0.270 RESID 400 (V): CB 32.847 32.847 34.796 -1.949 RESID 400 (V): H 9.136 9.136 8.827 0.309 RESID 401 (I): N 128.834 128.834 125.845 2.989 RESID 401 (I): C 173.823 173.823 174.695 -0.872 RESID 401 (I): CA 57.194 57.194 58.614 -1.420 RESID 401 (I): CB 36.857 36.857 39.604 -2.747 RESID 401 (I): H 9.189 9.189 9.090 0.099 RESID 402 (L): N 126.903 126.903 127.281 -0.378 RESID 402 (L): HA 4.837 4.837 4.888 -0.051 RESID 402 (L): CA 52.450 52.450 53.878 -1.428 RESID 402 (L): CB 42.632 42.632 42.468 0.164 RESID 402 (L): H 9.174 9.174 9.217 -0.043 RESID 403 (I): N 124.568 124.568 123.107 1.461 RESID 403 (I): HA 4.509 4.509 4.721 -0.212 RESID 403 (I): C 174.651 174.651 175.459 -0.808 RESID 403 (I): CA 60.833 60.833 60.477 0.356 RESID 403 (I): CB 38.998 38.998 38.838 0.160 RESID 403 (I): H 8.860 8.860 9.100 -0.240 RESID 404 (F): N 125.452 125.452 128.147 -2.695 RESID 404 (F): C 178.143 178.143 175.936 2.207 RESID 404 (F): CA 58.793 58.793 58.304 0.489 RESID 404 (F): CB 42.522 42.522 40.484 2.038 RESID 404 (F): H 8.640 8.640 9.369 -0.729 RESID 405 (S): N 114.931 114.931 114.894 0.037 RESID 405 (S): HA 5.702 5.702 5.263 0.439 RESID 405 (S): C 174.559 174.559 172.860 1.699 RESID 405 (S): CA 56.143 56.143 57.575 -1.432 RESID 405 (S): CB 63.617 63.617 65.905 -2.288 RESID 405 (S): H 9.301 9.301 8.383 0.918 RESID 406 (V): N 131.645 131.645 123.383 8.262 RESID 406 (V): HA 3.967 3.967 4.795 -0.828 RESID 406 (V): C 177.547 177.547 176.367 1.180 RESID 406 (V): CA 62.888 62.888 60.483 2.405 RESID 406 (V): CB 31.933 31.933 34.106 -2.174 RESID 406 (V): H 9.535 9.535 8.082 1.453 RESID 407 (R): N 131.551 131.551 125.626 5.925 RESID 407 (R): HA 4.298 4.298 4.019 0.279 RESID 407 (R): C 175.157 175.157 177.849 -2.692 RESID 407 (R): CA 58.080 58.080 59.839 -1.759 RESID 407 (R): CB 31.978 31.978 30.408 1.570 RESID 407 (R): H 9.415 9.415 8.657 0.758 RESID 408 (E): N 119.693 119.693 117.069 2.624 RESID 408 (E): HA 4.151 4.151 4.223 -0.072 RESID 408 (E): C 176.444 176.444 177.557 -1.113 RESID 408 (E): CA 59.505 59.505 58.167 1.338 RESID 408 (E): CB 27.638 27.638 29.773 -2.135 RESID 408 (E): H 8.602 8.602 8.450 0.152 RESID 409 (S): N 113.912 113.912 113.305 0.607 RESID 409 (S): HA 4.358 4.358 4.673 -0.315 RESID 409 (S): C 176.433 176.433 176.135 0.298 RESID 409 (S): CA 59.850 59.850 58.351 1.499 RESID 409 (S): CB 64.913 64.913 64.609 0.304 RESID 409 (S): H 8.158 8.158 7.655 0.503 RESID 410 (G): N 112.529 112.529 111.326 1.203 RESID 410 (G): C 172.734 172.734 174.041 -1.307 RESID 410 (G): CA 46.154 46.154 45.833 0.321 RESID 410 (G): H 9.218 9.218 8.493 0.725 RESID 411 (K): N 116.618 116.618 120.980 -4.362 RESID 411 (K): HA 4.114 4.114 4.454 -0.340 RESID 411 (K): C 174.117 174.117 175.909 -1.792 RESID 411 (K): CA 54.380 54.380 55.877 -1.498 RESID 411 (K): CB 38.631 38.631 34.265 4.366 RESID 411 (K): H 6.855 6.855 7.389 -0.534 RESID 412 (F): N 116.720 116.720 122.651 -5.931 RESID 412 (F): HA 5.437 5.437 5.043 0.394 RESID 412 (F): C 177.851 177.851 177.250 0.601 RESID 412 (F): CA 56.781 56.781 58.285 -1.504 RESID 412 (F): CB 42.335 42.335 39.219 3.116 RESID 412 (F): H 8.632 8.632 8.491 0.141 RESID 413 (Q): N 120.952 120.952 122.379 -1.427 RESID 413 (Q): HA 4.470 4.470 4.670 -0.200 RESID 413 (Q): C 173.679 173.679 176.285 -2.606 RESID 413 (Q): CA 58.552 58.552 55.804 2.748 RESID 413 (Q): CB 28.877 28.877 30.042 -1.165 RESID 413 (Q): H 8.707 8.707 9.241 -0.534 RESID 414 (G): N 102.673 102.673 105.772 -3.099 RESID 414 (G): C 172.030 172.030 171.803 0.227 RESID 414 (G): CA 44.474 44.474 45.214 -0.740 RESID 414 (G): H 7.359 7.359 7.890 -0.531 RESID 415 (F): N 112.044 112.044 115.377 -3.333 RESID 415 (F): HA 5.826 5.826 5.781 0.045 RESID 415 (F): C 173.285 173.285 172.662 0.623 RESID 415 (F): CA 56.479 56.479 54.898 1.581 RESID 415 (F): CB 42.376 42.376 42.263 0.113 RESID 415 (F): H 9.036 9.036 7.634 1.402 RESID 416 (A): N 123.879 123.879 120.745 3.134 RESID 416 (A): HA 4.641 4.641 4.756 -0.115 RESID 416 (A): C 173.540 173.540 174.972 -1.432 RESID 416 (A): CA 50.050 50.050 50.639 -0.589 RESID 416 (A): CB 24.314 24.314 22.154 2.159 RESID 416 (A): H 9.242 9.242 8.945 0.297 RESID 417 (R): N 121.136 121.136 122.602 -1.466 RESID 417 (R): HA 5.186 5.186 4.977 0.209 RESID 417 (R): C 175.969 175.969 175.611 0.358 RESID 417 (R): CA 53.824 53.824 54.762 -0.938 RESID 417 (R): CB 33.132 33.132 32.430 0.702 RESID 417 (R): H 8.884 8.884 8.667 0.217 RESID 418 (L): N 128.327 128.327 127.709 0.618 RESID 418 (L): HA 4.303 4.303 4.229 0.074 RESID 418 (L): C 176.662 176.662 175.583 1.079 RESID 418 (L): CA 56.045 56.045 55.535 0.509 RESID 418 (L): CB 44.154 44.154 41.778 2.376 RESID 418 (L): H 8.977 8.977 8.612 0.365 RESID 419 (S): N 120.522 120.522 121.886 -1.364 RESID 419 (S): HA 4.985 4.985 4.543 0.442 RESID 419 (S): C 173.808 173.808 174.619 -0.811 RESID 419 (S): CA 57.791 57.791 59.577 -1.786 RESID 419 (S): CB 64.487 64.487 64.129 0.358 RESID 419 (S): H 9.082 9.082 8.770 0.312 RESID 420 (S): N 117.374 117.374 113.624 3.750 RESID 420 (S): HA 4.073 4.073 4.248 -0.175 RESID 420 (S): C 170.592 170.592 172.384 -1.792 RESID 420 (S): CA 57.619 57.619 56.726 0.893 RESID 420 (S): CB 67.048 67.048 64.112 2.936 RESID 420 (S): H 7.646 7.646 7.451 0.195 RESID 421 (E): N 113.100 113.100 120.018 -6.918 RESID 421 (E): HA 4.475 4.475 4.195 0.280 RESID 421 (E): C 178.184 178.184 176.968 1.216 RESID 421 (E): CA 55.489 55.489 55.999 -0.510 RESID 421 (E): CB 31.745 31.745 30.620 1.125 RESID 421 (E): H 7.531 7.531 8.160 -0.629 RESID 422 (S): N 120.216 120.216 115.587 4.629 RESID 422 (S): HA 3.321 3.321 4.460 -1.139 RESID 422 (S): C 174.399 174.399 174.416 -0.017 RESID 422 (S): CA 57.971 57.971 59.516 -1.545 RESID 422 (S): CB 61.833 61.833 64.075 -2.242 RESID 422 (S): H 9.304 9.304 8.464 0.840 RESID 423 (H): N 118.768 118.768 121.234 -2.466 RESID 423 (H): HA 4.825 4.825 4.824 0.001 RESID 423 (H): CA 55.067 55.067 55.776 -0.709 RESID 423 (H): CB 32.920 32.920 33.450 -0.530 RESID 423 (H): H 8.196 8.196 7.778 0.418 RESID 424 (H): CA 57.006 57.006 55.006 2.000 RESID 424 (H): CB 32.071 32.071 31.032 1.039 RESID 425 (G): N 109.164 109.164 107.680 1.484 RESID 425 (G): CA 45.859 45.859 44.860 0.999 RESID 425 (G): H 8.445 8.445 6.387 2.058 RESID 426 (G): N 108.287 108.287 107.779 0.508 RESID 426 (G): CA 44.023 44.023 44.513 -0.490 RESID 426 (G): H 8.280 8.280 7.378 0.902 RESID 427 (S): N 117.704 117.704 116.135 1.569 RESID 427 (S): HA 4.524 4.524 4.550 -0.026 RESID 427 (S): CA 56.885 56.885 57.282 -0.397 RESID 427 (S): CB 62.560 62.560 63.199 -0.639 RESID 427 (S): H 8.323 8.323 8.259 0.064 RESID 428 (P): HA 4.176 4.176 4.415 -0.239 RESID 428 (P): CA 62.935 62.935 62.399 0.536 RESID 428 (P): CB 31.980 31.980 32.499 -0.519 RESID 429 (I): N 122.475 122.475 119.201 3.274 RESID 429 (I): HA 3.589 3.589 4.011 -0.422 RESID 429 (I): CA 58.257 58.257 60.409 -2.152 RESID 429 (I): CB 36.834 36.834 37.716 -0.882 RESID 429 (I): H 7.971 7.971 8.342 -0.371 RESID 430 (H): N 127.083 127.083 123.438 3.645 RESID 430 (H): HA 4.561 4.561 4.380 0.181 RESID 430 (H): C 174.520 174.520 174.347 0.173 RESID 430 (H): CA 54.317 54.317 55.112 -0.795 RESID 430 (H): CB 27.572 27.572 27.504 0.068 RESID 430 (H): H 8.331 8.331 8.515 -0.184 RESID 431 (W): N 121.510 121.510 122.706 -1.196 RESID 431 (W): HA 4.429 4.429 4.537 -0.108 RESID 431 (W): C 176.822 176.822 176.772 0.050 RESID 431 (W): CA 56.409 56.409 56.415 -0.006 RESID 431 (W): CB 31.328 31.328 29.959 1.369 RESID 431 (W): H 7.281 7.281 7.550 -0.269 RESID 432 (V): N 125.558 125.558 124.152 1.406 RESID 432 (V): HA 3.986 3.986 4.086 -0.100 RESID 432 (V): C 176.994 176.994 175.150 1.844 RESID 432 (V): CA 63.019 63.019 62.198 0.821 RESID 432 (V): CB 31.058 31.058 31.499 -0.441 RESID 432 (V): H 10.111 10.111 8.706 1.405 RESID 433 (L): N 131.040 131.040 129.868 1.172 RESID 433 (L): HA 4.454 4.454 4.451 0.003 RESID 433 (L): CA 52.182 52.182 53.287 -1.105 RESID 433 (L): CB 41.421 41.421 40.883 0.538 RESID 433 (L): H 8.648 8.648 8.078 0.570 RESID 434 (P): HA 4.465 4.465 4.415 0.050 RESID 434 (P): C 175.318 175.318 176.399 -1.081 RESID 434 (P): CA 61.780 61.780 62.633 -0.854 RESID 434 (P): CB 32.495 32.495 32.113 0.382 RESID 435 (A): N 124.253 124.253 124.546 -0.293 RESID 435 (A): HA 4.101 4.101 4.252 -0.151 RESID 435 (A): CA 53.801 53.801 53.159 0.642 RESID 435 (A): CB 17.937 17.937 19.316 -1.379 RESID 435 (A): H 8.430 8.430 8.514 -0.084 RESID 436 (G): N 110.835 110.835 109.416 1.419 RESID 436 (G): C 173.989 173.989 174.740 -0.751 RESID 436 (G): CA 45.132 45.132 45.419 -0.287 RESID 436 (G): H 8.651 8.651 8.540 0.111 RESID 437 (M): N 120.075 120.075 118.931 1.144 RESID 437 (M): HA 4.631 4.631 4.761 -0.130 RESID 437 (M): C 174.776 174.776 174.523 0.253 RESID 437 (M): CA 55.293 55.293 54.500 0.793 RESID 437 (M): CB 34.209 34.209 35.469 -1.260 RESID 437 (M): H 7.912 7.912 7.420 0.492 RESID 438 (S): N 116.658 116.658 115.388 1.270 RESID 438 (S): HA 4.639 4.639 4.746 -0.107 RESID 438 (S): CA 56.132 56.132 56.715 -0.583 RESID 438 (S): CB 65.401 65.401 66.307 -0.906 RESID 438 (S): H 7.761 7.761 8.357 -0.596 RESID 439 (A): N 124.466 124.466 122.888 1.578 RESID 439 (A): HA 3.895 3.895 4.247 -0.352 RESID 439 (A): CA 54.959 54.959 54.208 0.751 RESID 439 (A): CB 17.885 17.885 18.551 -0.666 RESID 439 (A): H 8.866 8.866 8.829 0.037 RESID 440 (K): HA 4.090 4.090 4.106 -0.016 RESID 440 (K): C 178.368 178.368 177.736 0.632 RESID 440 (K): CA 57.505 57.505 57.961 -0.456 RESID 440 (K): CB 31.982 31.982 31.494 0.489 RESID 441 (M): N 118.750 118.750 115.147 3.603 RESID 441 (M): HA 4.027 4.027 4.436 -0.409 RESID 441 (M): C 174.546 174.546 175.687 -1.141 RESID 441 (M): CA 57.821 57.821 57.061 0.760 RESID 441 (M): CB 32.662 32.662 33.380 -0.718 RESID 441 (M): H 7.576 7.576 7.533 0.043 RESID 442 (L): N 115.410 115.410 117.760 -2.350 RESID 442 (L): HA 4.370 4.370 4.583 -0.213 RESID 442 (L): C 176.962 176.962 177.738 -0.776 RESID 442 (L): CA 52.652 52.652 53.821 -1.169 RESID 442 (L): CB 41.981 41.981 43.810 -1.829 RESID 442 (L): H 6.724 6.724 7.597 -0.873 RESID 443 (G): N 105.176 105.176 104.231 0.945 RESID 443 (G): C 174.610 174.610 175.301 -0.691 RESID 443 (G): CA 46.079 46.079 44.880 1.199 RESID 443 (G): H 7.438 7.438 8.629 -1.191 RESID 444 (G): N 109.055 109.055 110.257 -1.202 RESID 444 (G): CA 44.137 44.137 43.664 0.473 RESID 444 (G): H 8.304 8.304 7.793 0.511 RESID 445 (V): N 125.230 125.230 123.158 2.072 RESID 445 (V): HA 4.364 4.364 3.987 0.377 RESID 445 (V): C 176.063 176.063 175.473 0.590 RESID 445 (V): CA 62.295 62.295 62.845 -0.550 RESID 445 (V): CB 33.835 33.835 31.314 2.521 RESID 445 (V): H 8.420 8.420 7.361 1.059 RESID 446 (F): N 128.288 128.288 123.830 4.458 RESID 446 (F): HA 4.186 4.186 5.019 -0.833 RESID 446 (F): C 175.552 175.552 174.827 0.725 RESID 446 (F): CA 57.493 57.493 54.378 3.115 RESID 446 (F): CB 40.854 40.854 41.846 -0.992 RESID 446 (F): H 9.746 9.746 8.350 1.396 RESID 447 (K): N 121.242 121.242 121.548 -0.306 RESID 447 (K): HA 4.824 4.824 4.695 0.129 RESID 447 (K): C 175.923 175.923 176.518 -0.595 RESID 447 (K): CA 55.854 55.854 55.763 0.091 RESID 447 (K): CB 32.844 32.844 32.579 0.265 RESID 447 (K): H 7.908 7.908 9.035 -1.127 RESID 448 (I): N 115.630 115.630 117.676 -2.046 RESID 448 (I): HA 4.969 4.969 5.156 -0.187 RESID 448 (I): C 173.097 173.097 174.492 -1.395 RESID 448 (I): CA 58.813 58.813 58.927 -0.114 RESID 448 (I): CB 41.425 41.425 42.351 -0.926 RESID 448 (I): H 7.946 7.946 8.714 -0.768 RESID 449 (D): N 121.577 121.577 124.673 -3.096 RESID 449 (D): HA 4.996 4.996 5.024 -0.028 RESID 449 (D): C 176.268 176.268 174.971 1.297 RESID 449 (D): CA 51.643 51.643 52.826 -1.183 RESID 449 (D): CB 42.446 42.446 42.085 0.361 RESID 449 (D): H 8.754 8.754 8.701 0.053 RESID 450 (W): N 125.397 125.397 126.224 -0.827 RESID 450 (W): HA 3.676 3.676 4.517 -0.841 RESID 450 (W): CA 60.033 60.033 57.753 2.280 RESID 450 (W): CB 28.325 28.325 28.921 -0.595 RESID 450 (W): H 8.797 8.797 8.905 -0.108 RESID 451 (I): N 124.531 124.531 123.677 0.854 RESID 451 (I): HA 4.010 4.010 3.945 0.065 RESID 451 (I): C 175.318 175.318 176.203 -0.885 RESID 451 (I): CA 60.491 60.491 61.631 -1.140 RESID 451 (I): CB 37.701 37.701 37.558 0.143 RESID 451 (I): H 8.273 8.273 8.027 0.246 RESID 452 (C): N 117.664 117.664 117.704 -0.040 RESID 452 (C): HA 4.628 4.628 4.738 -0.110 RESID 452 (C): C 174.202 174.202 173.797 0.405 RESID 452 (C): CA 57.840 57.840 57.745 0.095 RESID 452 (C): CB 29.961 29.961 30.362 -0.401 RESID 452 (C): H 7.285 7.285 7.257 0.028 RESID 453 (R): N 128.982 128.982 125.658 3.324 RESID 453 (R): HA 4.416 4.416 4.258 0.158 RESID 453 (R): C 174.678 174.678 176.301 -1.623 RESID 453 (R): CA 55.640 55.640 55.581 0.059 RESID 453 (R): CB 30.220 30.220 30.412 -0.192 RESID 453 (R): H 10.215 10.215 9.278 0.937 RESID 454 (R): N 120.916 120.916 120.240 0.676 RESID 454 (R): HA 4.356 4.356 4.350 0.006 RESID 454 (R): C 173.386 173.386 175.424 -2.038 RESID 454 (R): CA 54.518 54.518 55.502 -0.984 RESID 454 (R): CB 31.606 31.606 30.722 0.884 RESID 454 (R): H 7.945 7.945 7.604 0.341 RESID 455 (E): N 112.822 112.822 121.047 -8.225 RESID 455 (E): HA 4.868 4.868 4.737 0.131 RESID 455 (E): C 176.634 176.634 175.605 1.029 RESID 455 (E): CA 54.720 54.720 56.030 -1.310 RESID 455 (E): CB 32.356 32.356 31.062 1.294 RESID 455 (E): H 7.671 7.671 8.538 -0.867 RESID 456 (L): N 119.458 119.458 121.126 -1.668 RESID 456 (L): HA 4.853 4.853 4.916 -0.063 RESID 456 (L): CA 51.287 51.287 51.877 -0.590 RESID 456 (L): CB 46.628 46.628 44.966 1.662 RESID 456 (L): H 8.453 8.453 9.078 -0.625 RESID 457 (P): HA 4.530 4.530 4.462 0.068 RESID 457 (P): CA 62.479 62.479 62.153 0.326 RESID 457 (P): CB 32.473 32.473 32.151 0.322 RESID 458 (F): N 120.576 120.576 118.986 1.590 RESID 458 (F): CA 55.691 55.691 59.141 -3.450 RESID 458 (F): CB 36.917 36.917 37.828 -0.911 RESID 458 (F): H 8.320 8.320 8.246 0.074 RESID 459 (T): HA 4.079 4.079 4.142 -0.063 RESID 459 (T): C 177.026 177.026 176.367 0.659 RESID 459 (T): CA 64.501 64.501 65.111 -0.610 RESID 459 (T): CB 67.918 67.918 68.443 -0.525 RESID 460 (K): N 118.182 118.182 119.357 -1.175 RESID 460 (K): HA 4.454 4.454 4.398 0.056 RESID 460 (K): C 176.118 176.118 177.289 -1.171 RESID 460 (K): CA 56.535 56.535 57.121 -0.586 RESID 460 (K): CB 32.646 32.646 32.487 0.159 RESID 460 (K): H 7.579 7.579 7.808 -0.229 RESID 461 (S): N 110.236 110.236 112.421 -2.185 RESID 461 (S): HA 4.188 4.188 4.357 -0.169 RESID 461 (S): C 175.657 175.657 174.846 0.811 RESID 461 (S): CA 57.480 57.480 57.594 -0.114 RESID 461 (S): CB 65.325 65.325 63.463 1.862 RESID 461 (S): H 7.909 7.909 7.555 0.354 RESID 462 (A): N 125.683 125.683 126.101 -0.418 RESID 462 (A): HA 4.195 4.195 4.089 0.106 RESID 462 (A): C 176.529 176.529 177.876 -1.347 RESID 462 (A): CA 55.042 55.042 54.674 0.368 RESID 462 (A): CB 19.050 19.050 18.704 0.346 RESID 462 (A): H 7.239 7.239 7.480 -0.241 RESID 463 (H): N 113.243 113.243 113.262 -0.019 RESID 463 (H): HA 4.528 4.528 4.510 0.018 RESID 463 (H): C 175.092 175.092 175.404 -0.312 RESID 463 (H): CA 56.056 56.056 56.140 -0.084 RESID 463 (H): CB 29.834 29.834 29.142 0.692 RESID 463 (H): H 8.861 8.861 8.306 0.555 RESID 464 (L): N 122.985 122.985 121.130 1.855 RESID 464 (L): HA 4.412 4.412 4.455 -0.043 RESID 464 (L): C 175.610 175.610 176.106 -0.496 RESID 464 (L): CA 53.847 53.847 54.326 -0.479 RESID 464 (L): CB 42.179 42.179 42.860 -0.681 RESID 464 (L): H 7.357 7.357 7.230 0.127 RESID 465 (T): N 114.363 114.363 110.320 4.043 RESID 465 (T): HA 4.320 4.320 4.608 -0.288 RESID 465 (T): C 172.534 172.534 172.775 -0.241 RESID 465 (T): CA 58.703 58.703 60.184 -1.481 RESID 465 (T): CB 70.248 70.248 71.739 -1.491 RESID 465 (T): H 8.111 8.111 7.922 0.189 RESID 466 (N): N 116.730 116.730 119.368 -2.638 RESID 466 (N): HA 5.118 5.118 5.051 0.067 RESID 466 (N): CA 48.289 48.289 49.280 -0.991 RESID 466 (N): CB 40.163 40.163 39.569 0.594 RESID 466 (N): H 8.156 8.156 8.004 0.152 RESID 467 (P): HA 3.151 3.151 3.468 -0.317 RESID 467 (P): C 175.904 175.904 176.219 -0.315 RESID 467 (P): CA 63.989 63.989 63.522 0.467 RESID 467 (P): CB 32.526 32.526 31.844 0.682 RESID 468 (W): N 114.797 114.797 118.581 -3.784 RESID 468 (W): HA 5.066 5.066 4.533 0.533 RESID 468 (W): C 174.991 174.991 175.662 -0.671 RESID 468 (W): CA 54.548 54.548 56.791 -2.243 RESID 468 (W): CB 27.724 27.724 27.721 0.003 RESID 468 (W): H 7.018 7.018 7.775 -0.757 RESID 469 (N): N 119.414 119.414 117.010 2.404 RESID 469 (N): HA 5.193 5.193 4.819 0.374 RESID 469 (N): C 174.466 174.466 175.515 -1.049 RESID 469 (N): CA 51.313 51.313 52.464 -1.151 RESID 469 (N): CB 37.523 37.523 39.937 -2.414 RESID 469 (N): H 7.746 7.746 7.350 0.396 RESID 470 (E): N 113.846 113.846 120.025 -6.179 RESID 470 (E): HA 3.829 3.829 4.355 -0.526 RESID 470 (E): C 174.775 174.775 175.759 -0.984 RESID 470 (E): CA 57.245 57.245 56.685 0.560 RESID 470 (E): CB 27.522 27.522 27.686 -0.164 RESID 470 (E): H 8.640 8.640 8.745 -0.105 RESID 471 (H): N 108.193 108.193 113.011 -4.818 RESID 471 (H): HA 3.229 3.229 4.292 -1.063 RESID 471 (H): C 174.348 174.348 174.343 0.005 RESID 471 (H): CA 58.844 58.844 57.584 1.260 RESID 471 (H): CB 27.130 27.130 27.631 -0.501 RESID 471 (H): H 7.338 7.338 7.474 -0.136 RESID 472 (K): N 118.919 118.919 118.246 0.673 RESID 472 (K): HA 4.452 4.452 4.525 -0.073 RESID 472 (K): CA 55.697 55.697 54.894 0.803 RESID 472 (K): CB 31.936 31.936 32.020 -0.084 RESID 472 (K): H 7.445 7.445 7.832 -0.387 RESID 473 (P): HA 4.478 4.478 4.409 0.069 RESID 473 (P): CA 63.510 63.510 63.243 0.267 RESID 473 (P): CB 32.465 32.465 32.049 0.416 RESID 474 (V): N 123.919 123.919 122.937 0.982 RESID 474 (V): HA 3.903 3.903 3.766 0.137 RESID 474 (V): C 172.270 172.270 176.605 -4.335 RESID 474 (V): CA 63.669 63.669 64.640 -0.971 RESID 474 (V): CB 32.444 32.444 32.331 0.113 RESID 474 (V): H 8.191 8.191 8.125 0.066 RESID 475 (K): N 113.288 113.288 116.010 -2.722 RESID 475 (K): HA 3.473 3.473 3.997 -0.524 RESID 475 (K): C 175.108 175.108 176.592 -1.484 RESID 475 (K): CA 57.277 57.277 57.646 -0.369 RESID 475 (K): CB 28.773 28.773 32.115 -3.342 RESID 475 (K): H 7.177 7.177 8.016 -0.839 RESID 476 (I): N 121.770 121.770 119.827 1.943 RESID 476 (I): HA 3.707 3.707 4.002 -0.295 RESID 476 (I): C 175.026 175.026 175.959 -0.933 RESID 476 (I): CA 61.678 61.678 61.233 0.445 RESID 476 (I): CB 37.094 37.094 38.138 -1.044 RESID 476 (I): H 8.219 8.219 7.466 0.753 RESID 477 (G): N 113.319 113.319 107.160 6.159 RESID 477 (G): C 172.130 172.130 173.926 -1.796 RESID 477 (G): CA 45.654 45.654 44.334 1.321 RESID 477 (G): H 7.560 7.560 8.305 -0.745 RESID 478 (R): N 123.835 123.835 120.229 3.606 RESID 478 (R): HA 4.394 4.394 4.358 0.036 RESID 478 (R): C 175.161 175.161 176.639 -1.478 RESID 478 (R): CA 54.102 54.102 54.889 -0.787 RESID 478 (R): CB 31.940 31.940 30.986 0.954 RESID 478 (R): H 8.633 8.633 8.428 0.205 RESID 479 (D): N 118.261 118.261 116.823 1.438 RESID 479 (D): HA 4.117 4.117 4.724 -0.607 RESID 479 (D): C 178.271 178.271 177.616 0.655 RESID 479 (D): CA 56.800 56.800 54.253 2.547 RESID 479 (D): CB 44.009 44.009 40.558 3.451 RESID 479 (D): H 9.024 9.024 8.353 0.671 RESID 480 (G): N 118.424 118.424 109.735 8.689 RESID 480 (G): C 173.823 173.823 174.755 -0.932 RESID 480 (G): CA 45.333 45.333 45.804 -0.471 RESID 480 (G): H 9.769 9.769 8.980 0.789 RESID 481 (Q): N 122.776 122.776 120.774 2.002 RESID 481 (Q): HA 3.951 3.951 4.375 -0.424 RESID 481 (Q): C 174.972 174.972 175.177 -0.205 RESID 481 (Q): CA 56.047 56.047 55.036 1.011 RESID 481 (Q): CB 29.422 29.422 29.689 -0.267 RESID 481 (Q): H 8.226 8.226 7.648 0.578 RESID 482 (E): N 130.376 130.376 126.729 3.647 RESID 482 (E): HA 4.449 4.449 3.987 0.462 RESID 482 (E): C 177.101 177.101 175.822 1.279 RESID 482 (E): CA 56.839 56.839 55.564 1.275 RESID 482 (E): H 9.098 9.098 8.632 0.466 RESID 483 (I): N 126.412 126.412 127.421 -1.009 RESID 483 (I): HA 3.918 3.918 4.242 -0.324 RESID 483 (I): C 173.089 173.089 174.873 -1.784 RESID 483 (I): CA 60.178 60.178 60.183 -0.005 RESID 483 (I): CB 39.723 39.723 39.780 -0.057 RESID 483 (I): H 8.444 8.444 8.461 -0.017 RESID 484 (E): N 129.557 129.557 124.296 5.261 RESID 484 (E): HA 1.320 1.320 1.887 -0.567 RESID 484 (E): C 173.486 173.486 177.263 -3.777 RESID 484 (E): CA 57.090 57.090 55.557 1.533 RESID 484 (E): CB 29.351 29.351 30.611 -1.260 RESID 484 (E): H 6.121 6.121 7.803 -1.682 RESID 485 (L): N 123.598 123.598 125.683 -2.085 RESID 485 (L): HA 3.889 3.889 4.244 -0.355 RESID 485 (L): C 178.027 178.027 178.112 -0.085 RESID 485 (L): CA 59.850 59.850 58.745 1.105 RESID 485 (L): CB 43.257 43.257 41.425 1.832 RESID 485 (L): H 5.797 5.797 8.216 -2.419 RESID 486 (E): N 123.325 123.325 116.582 6.743 RESID 486 (E): HA 3.879 3.879 3.988 -0.109 RESID 486 (E): C 178.236 178.236 178.363 -0.127 RESID 486 (E): CA 59.841 59.841 59.038 0.803 RESID 486 (E): CB 28.316 28.316 28.886 -0.570 RESID 486 (E): H 8.935 8.935 8.576 0.359 RESID 487 (C): N 121.625 121.625 119.553 2.072 RESID 487 (C): HA 3.757 3.757 3.916 -0.159 RESID 487 (C): C 175.782 175.782 176.404 -0.622 RESID 487 (C): CA 61.972 61.972 62.873 -0.901 RESID 487 (C): CB 25.537 25.537 26.733 -1.196 RESID 487 (C): H 8.172 8.172 7.673 0.499 RESID 488 (G): N 105.717 105.717 105.594 0.123 RESID 488 (G): C 174.061 174.061 174.489 -0.428 RESID 488 (G): CA 45.594 45.594 46.352 -0.758 RESID 488 (G): H 8.561 8.561 7.936 0.625 RESID 489 (T): N 118.467 118.467 117.755 0.712 RESID 489 (T): HA 3.298 3.298 3.759 -0.461 RESID 489 (T): C 175.097 175.097 176.275 -1.178 RESID 489 (T): CA 67.528 67.528 66.835 0.692 RESID 489 (T): CB 68.747 68.747 68.524 0.223 RESID 489 (T): H 7.586 7.586 6.806 0.780 RESID 490 (Q): N 117.225 117.225 119.702 -2.477 RESID 490 (Q): HA 3.647 3.647 3.947 -0.300 RESID 490 (Q): C 178.779 178.779 178.345 0.434 RESID 490 (Q): CA 58.612 58.612 58.672 -0.060 RESID 490 (Q): CB 28.322 28.322 28.276 0.046 RESID 490 (Q): H 7.846 7.846 7.516 0.330 RESID 491 (L): N 120.185 120.185 118.978 1.207 RESID 491 (L): HA 3.643 3.643 3.855 -0.212 RESID 491 (L): C 178.354 178.354 178.593 -0.239 RESID 491 (L): CA 57.801 57.801 57.430 0.371 RESID 491 (L): CB 41.620 41.620 41.109 0.511 RESID 491 (L): H 8.188 8.188 7.253 0.935 RESID 492 (C): N 115.095 115.095 115.614 -0.519 RESID 492 (C): HA 3.681 3.681 3.865 -0.184 RESID 492 (C): C 177.797 177.797 177.058 0.739 RESID 492 (C): CA 64.202 64.202 62.245 1.957 RESID 492 (C): CB 27.535 27.535 26.419 1.116 RESID 492 (C): H 7.647 7.647 7.281 0.366 RESID 493 (L): N 117.907 117.907 116.300 1.607 RESID 493 (L): HA 4.119 4.119 4.282 -0.163 RESID 493 (L): C 177.479 177.479 177.902 -0.423 RESID 493 (L): CA 56.568 56.568 56.243 0.325 RESID 493 (L): CB 41.404 41.404 41.917 -0.513 RESID 493 (L): H 7.649 7.649 7.163 0.486 RESID 494 (L): N 118.457 118.457 115.372 3.085 RESID 494 (L): HA 4.210 4.210 4.491 -0.281 RESID 494 (L): C 178.155 178.155 177.075 1.080 RESID 494 (L): CA 55.649 55.649 54.593 1.056 RESID 494 (L): CB 43.837 43.837 42.240 1.597 RESID 494 (L): H 7.559 7.559 7.216 0.343 RESID 495 (F): N 117.017 117.017 120.616 -3.599 RESID 495 (F): HA 4.249 4.249 4.497 -0.248 RESID 495 (F): CA 58.019 58.019 57.360 0.659 RESID 495 (F): CB 38.803 38.803 39.034 -0.231 RESID 495 (F): H 7.297 7.297 7.595 -0.298 RESID 496 (P): HA 4.790 4.790 4.794 -0.004 RESID 496 (P): CA 60.936 60.936 61.514 -0.578 RESID 496 (P): CB 30.646 30.646 31.768 -1.122 RESID 497 (P): HA 4.487 4.487 4.552 -0.065 RESID 497 (P): C 177.429 177.429 177.085 0.344 RESID 497 (P): CA 62.386 62.386 62.579 -0.193 RESID 497 (P): CB 32.199 32.199 32.842 -0.642 RESID 498 (D): N 122.191 122.191 120.379 1.812 RESID 498 (D): HA 4.560 4.560 4.452 0.108 RESID 498 (D): C 176.583 176.583 177.915 -1.332 RESID 498 (D): CA 55.116 55.116 55.235 -0.119 RESID 498 (D): CB 42.236 42.236 40.183 2.053 RESID 498 (D): H 8.708 8.708 8.855 -0.147 RESID 499 (E): N 120.236 120.236 119.500 0.736 RESID 499 (E): HA 4.330 4.330 4.145 0.185 RESID 499 (E): C 176.304 176.304 178.395 -2.091 RESID 499 (E): CA 56.341 56.341 58.478 -2.137 RESID 499 (E): CB 30.082 30.082 29.081 1.001 RESID 499 (E): H 8.590 8.590 8.739 -0.149 RESID 500 (S): N 116.795 116.795 115.206 1.589 RESID 500 (S): HA 4.442 4.442 4.329 0.113 RESID 500 (S): C 174.292 174.292 175.695 -1.403 RESID 500 (S): CA 58.382 58.382 60.181 -1.799 RESID 500 (S): CB 63.744 63.744 63.031 0.713 RESID 500 (S): H 8.297 8.297 7.842 0.455 RESID 501 (I): N 121.975 121.975 121.166 0.809 RESID 501 (I): HA 4.231 4.231 3.968 0.263 RESID 501 (I): C 175.043 175.043 176.312 -1.269 RESID 501 (I): CA 60.977 60.977 62.131 -1.154 RESID 501 (I): CB 38.957 38.957 38.321 0.636 RESID 501 (I): H 8.053 8.053 7.757 0.296 N HA C CA CB H RESID 350 (K): ----- -0.180 ----- 0.005 -0.257 ----- RESID 351 (L): -1.646 -0.223 -0.303 0.191 0.649 0.061 RESID 352 (K): -2.550 -0.252 0.216 1.058 0.417 -0.494 RESID 353 (S): -0.906 0.039 0.359 0.065 0.182 0.195 RESID 354 (V): 1.346 0.092 -1.017 -1.537 0.152 -0.152 RESID 355 (L): -1.423 -0.299 -0.635 -1.839 1.065 0.170 RESID 356 (Q): 3.980 -0.249 -1.196 -0.366 -0.388 -0.614 RESID 357 (D): 4.497 -0.509 -1.053 1.102 -3.194 1.240 RESID 358 (A): -4.166 0.051 1.462 -0.353 0.362 -1.084 RESID 359 (R): -4.286 0.027 -1.036 -0.943 1.625 -0.480 RESID 360 (F): -1.494 -0.102 -0.357 -0.380 1.969 0.814 RESID 361 (F): -0.698 -0.344 -1.034 -0.068 -0.757 -0.280 RESID 362 (L): 0.321 -0.084 -0.875 -0.651 0.950 -0.106 RESID 363 (I): 1.257 0.118 0.530 -2.946 -2.340 -0.077 RESID 364 (K): 0.212 0.302 -2.019 -3.106 -4.234 0.714 RESID 365 (S): -8.854 -0.948 3.195 -3.668 0.447 -1.831 RESID 366 (N): 4.150 0.043 ----- 0.555 -0.720 1.098 RESID 367 (N): -3.679 0.269 ----- -0.203 -0.051 0.534 RESID 368 (H): ----- -0.188 1.876 -0.451 1.394 ----- RESID 369 (E): 4.078 -0.149 1.358 1.796 -0.100 1.216 RESID 370 (N): 0.052 0.350 0.946 -1.015 -1.355 1.087 RESID 371 (V): 2.195 -0.059 0.331 1.056 -0.902 -0.614 RESID 372 (S): 1.537 -0.017 1.248 0.700 -0.963 0.456 RESID 373 (L): 2.453 0.049 0.851 1.144 0.205 0.175 RESID 374 (A): 1.748 0.231 3.640 0.828 1.875 0.461 RESID 375 (K): 3.473 -0.485 -0.250 1.120 1.374 0.607 RESID 376 (A): 1.060 0.094 0.783 0.131 0.546 0.198 RESID 377 (K): -2.228 0.037 -0.178 0.354 0.922 0.989 RESID 378 (G): 1.830 ----- 1.518 1.939 ----- -0.108 RESID 379 (V): -2.870 0.270 0.355 -1.474 2.383 -0.625 RESID 380 (W): -5.775 0.408 -0.008 0.057 0.662 0.046 RESID 381 (S): 5.477 ----- -2.991 1.095 2.007 -1.427 RESID 382 (T): 3.117 0.566 ----- -1.748 0.115 1.153 RESID 383 (L): 1.866 0.036 ----- -0.511 -0.738 -0.703 RESID 384 (P): ----- 0.219 0.377 1.239 0.624 ----- RESID 385 (V): 1.111 -0.070 1.360 1.588 -0.516 0.315 RESID 386 (N): 0.870 0.023 -1.029 -0.904 -0.297 -0.589 RESID 387 (E): 5.319 -0.266 -0.454 -0.476 0.201 0.442 RESID 388 (K): -3.055 0.154 0.249 -0.305 0.072 -0.195 RESID 389 (K): -1.186 -0.049 0.308 0.279 0.213 -0.212 RESID 390 (L): 1.020 0.063 -0.070 0.545 0.125 0.459 RESID 391 (N): 0.446 0.283 0.316 0.729 -0.393 0.352 RESID 392 (L): -1.317 -0.103 ----- 0.284 -0.164 -0.256 RESID 393 (A): 0.747 -0.183 -0.556 0.621 -0.130 0.097 RESID 394 (F): 0.246 -0.220 0.951 0.553 -0.265 1.281 RESID 395 (R): -3.280 0.045 -0.561 0.008 0.539 -0.224 RESID 396 (S): -2.024 0.179 -1.939 -0.662 0.659 -0.038 RESID 397 (A): 0.422 0.165 1.168 -0.093 0.621 0.240 RESID 398 (R): 2.351 -0.129 1.303 -0.020 -0.614 0.130 RESID 399 (S): -0.496 -0.057 -0.492 -1.127 -0.448 -0.740 RESID 400 (V): 4.707 -0.454 -0.943 0.270 -1.949 0.309 RESID 401 (I): 2.989 ----- -0.872 -1.420 -2.747 0.099 RESID 402 (L): -0.378 -0.051 ----- -1.428 0.164 -0.043 RESID 403 (I): 1.461 -0.212 -0.808 0.356 0.160 -0.240 RESID 404 (F): -2.695 ----- 2.207 0.489 2.038 -0.729 RESID 405 (S): 0.037 0.439 1.699 -1.432 -2.288 0.918 RESID 406 (V): 8.262 -0.828 1.180 2.405 -2.174 1.453 RESID 407 (R): 5.925 0.279 -2.692 -1.759 1.570 0.758 RESID 408 (E): 2.624 -0.072 -1.113 1.338 -2.135 0.152 RESID 409 (S): 0.607 -0.315 0.298 1.499 0.304 0.503 RESID 410 (G): 1.203 ----- -1.307 0.321 ----- 0.725 RESID 411 (K): -4.362 -0.340 -1.792 -1.498 4.366 -0.534 RESID 412 (F): -5.931 0.394 0.601 -1.504 3.116 0.141 RESID 413 (Q): -1.427 -0.200 -2.606 2.748 -1.165 -0.534 RESID 414 (G): -3.099 ----- 0.227 -0.740 ----- -0.531 RESID 415 (F): -3.333 0.045 0.623 1.581 0.113 1.402 RESID 416 (A): 3.134 -0.115 -1.432 -0.589 2.159 0.297 RESID 417 (R): -1.466 0.209 0.358 -0.938 0.702 0.217 RESID 418 (L): 0.618 0.074 1.079 0.509 2.376 0.365 RESID 419 (S): -1.364 0.442 -0.811 -1.786 0.358 0.312 RESID 420 (S): 3.750 -0.175 -1.792 0.893 2.936 0.195 RESID 421 (E): -6.918 0.280 1.216 -0.510 1.125 -0.629 RESID 422 (S): 4.629 -1.139 -0.017 -1.545 -2.242 0.840 RESID 423 (H): -2.466 0.001 ----- -0.709 -0.530 0.418 RESID 424 (H): ----- ----- ----- 2.000 1.039 ----- RESID 425 (G): 1.484 ----- ----- 0.999 ----- 2.058 RESID 426 (G): 0.508 ----- ----- -0.490 ----- 0.902 RESID 427 (S): 1.569 -0.026 ----- -0.397 -0.639 0.064 RESID 428 (P): ----- -0.239 ----- 0.536 -0.519 ----- RESID 429 (I): 3.274 -0.422 ----- -2.152 -0.882 -0.371 RESID 430 (H): 3.645 0.181 0.173 -0.795 0.068 -0.184 RESID 431 (W): -1.196 -0.108 0.050 -0.006 1.369 -0.269 RESID 432 (V): 1.406 -0.100 1.844 0.821 -0.441 1.405 RESID 433 (L): 1.172 0.003 ----- -1.105 0.538 0.570 RESID 434 (P): ----- 0.050 -1.081 -0.854 0.382 ----- RESID 435 (A): -0.293 -0.151 ----- 0.642 -1.379 -0.084 RESID 436 (G): 1.419 ----- -0.751 -0.287 ----- 0.111 RESID 437 (M): 1.144 -0.130 0.253 0.793 -1.260 0.492 RESID 438 (S): 1.270 -0.107 ----- -0.583 -0.906 -0.596 RESID 439 (A): 1.578 -0.352 ----- 0.751 -0.666 0.037 RESID 440 (K): ----- -0.016 0.632 -0.456 0.489 ----- RESID 441 (M): 3.603 -0.409 -1.141 0.760 -0.718 0.043 RESID 442 (L): -2.350 -0.213 -0.776 -1.169 -1.829 -0.873 RESID 443 (G): 0.945 ----- -0.691 1.199 ----- -1.191 RESID 444 (G): -1.202 ----- ----- 0.473 ----- 0.511 RESID 445 (V): 2.072 0.377 0.590 -0.550 2.521 1.059 RESID 446 (F): 4.458 -0.833 0.725 3.115 -0.992 1.396 RESID 447 (K): -0.306 0.129 -0.595 0.091 0.265 -1.127 RESID 448 (I): -2.046 -0.187 -1.395 -0.114 -0.926 -0.768 RESID 449 (D): -3.096 -0.028 1.297 -1.183 0.361 0.053 RESID 450 (W): -0.827 -0.841 ----- 2.280 -0.595 -0.108 RESID 451 (I): 0.854 0.065 -0.885 -1.140 0.143 0.246 RESID 452 (C): -0.040 -0.110 0.405 0.095 -0.401 0.028 RESID 453 (R): 3.324 0.158 -1.623 0.059 -0.192 0.937 RESID 454 (R): 0.676 0.006 -2.038 -0.984 0.884 0.341 RESID 455 (E): -8.225 0.131 1.029 -1.310 1.294 -0.867 RESID 456 (L): -1.668 -0.063 ----- -0.590 1.662 -0.625 RESID 457 (P): ----- 0.068 ----- 0.326 0.322 ----- RESID 458 (F): 1.590 ----- ----- -3.450 -0.911 0.074 RESID 459 (T): ----- -0.063 0.659 -0.610 -0.525 ----- RESID 460 (K): -1.175 0.056 -1.171 -0.586 0.159 -0.229 RESID 461 (S): -2.185 -0.169 0.811 -0.114 1.862 0.354 RESID 462 (A): -0.418 0.106 -1.347 0.368 0.346 -0.241 RESID 463 (H): -0.019 0.018 -0.312 -0.084 0.692 0.555 RESID 464 (L): 1.855 -0.043 -0.496 -0.479 -0.681 0.127 RESID 465 (T): 4.043 -0.288 -0.241 -1.481 -1.491 0.189 RESID 466 (N): -2.638 0.067 ----- -0.991 0.594 0.152 RESID 467 (P): ----- -0.317 -0.315 0.467 0.682 ----- RESID 468 (W): -3.784 0.533 -0.671 -2.243 0.003 -0.757 RESID 469 (N): 2.404 0.374 -1.049 -1.151 -2.414 0.396 RESID 470 (E): -6.179 -0.526 -0.984 0.560 -0.164 -0.105 RESID 471 (H): -4.818 -1.063 0.005 1.260 -0.501 -0.136 RESID 472 (K): 0.673 -0.073 ----- 0.803 -0.084 -0.387 RESID 473 (P): ----- 0.069 ----- 0.267 0.416 ----- RESID 474 (V): 0.982 0.137 -4.335 -0.971 0.113 0.066 RESID 475 (K): -2.722 -0.524 -1.484 -0.369 -3.342 -0.839 RESID 476 (I): 1.943 -0.295 -0.933 0.445 -1.044 0.753 RESID 477 (G): 6.159 ----- -1.796 1.321 ----- -0.745 RESID 478 (R): 3.606 0.036 -1.478 -0.787 0.954 0.205 RESID 479 (D): 1.438 -0.607 0.655 2.547 3.451 0.671 RESID 480 (G): 8.689 ----- -0.932 -0.471 ----- 0.789 RESID 481 (Q): 2.002 -0.424 -0.205 1.011 -0.267 0.578 RESID 482 (E): 3.647 0.462 1.279 1.275 ----- 0.466 RESID 483 (I): -1.009 -0.324 -1.784 -0.005 -0.057 -0.017 RESID 484 (E): 5.261 -0.567 -3.777 1.533 -1.260 -1.682 RESID 485 (L): -2.085 -0.355 -0.085 1.105 1.832 -2.419 RESID 486 (E): 6.743 -0.109 -0.127 0.803 -0.570 0.359 RESID 487 (C): 2.072 -0.159 -0.622 -0.901 -1.196 0.499 RESID 488 (G): 0.123 ----- -0.428 -0.758 ----- 0.625 RESID 489 (T): 0.712 -0.461 -1.178 0.692 0.223 0.780 RESID 490 (Q): -2.477 -0.300 0.434 -0.060 0.046 0.330 RESID 491 (L): 1.207 -0.212 -0.239 0.371 0.511 0.935 RESID 492 (C): -0.519 -0.184 0.739 1.957 1.116 0.366 RESID 493 (L): 1.607 -0.163 -0.423 0.325 -0.513 0.486 RESID 494 (L): 3.085 -0.281 1.080 1.056 1.597 0.343 RESID 495 (F): -3.599 -0.248 ----- 0.659 -0.231 -0.298 RESID 496 (P): ----- -0.004 ----- -0.578 -1.122 ----- RESID 497 (P): ----- -0.065 0.344 -0.193 -0.642 ----- RESID 498 (D): 1.812 0.108 -1.332 -0.119 2.053 -0.147 RESID 499 (E): 0.736 0.185 -2.091 -2.137 1.001 -0.149 RESID 500 (S): 1.589 0.113 -1.403 -1.799 0.713 0.455 RESID 501 (I): 0.809 0.263 -1.269 -1.154 0.636 0.296 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 139 Average Difference: -0.403 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 157 Average Difference: 0.088 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 124 Average Difference: 0.246 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 153 Average Difference: 0.071 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 141 Average Difference: -0.075 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 139 Average Difference: -0.111 +/- 0.686 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.041 0.244 RESID 348 (T): CA 62.540 62.540 63.004 -0.464 RESID 348 (T): CB 69.602 69.602 67.882 1.720 RESID 350 (K): HA 4.170 4.170 4.101 0.069 RESID 350 (K): CA 58.474 58.474 58.582 -0.108 RESID 350 (K): CB 32.279 32.279 32.078 0.201 RESID 351 (L): N 120.213 120.213 122.931 -2.718 RESID 351 (L): HA 4.100 4.100 4.198 -0.098 RESID 351 (L): C 177.903 177.903 178.178 -0.275 RESID 351 (L): CA 57.512 57.512 57.506 0.006 RESID 351 (L): CB 41.589 41.589 41.162 0.427 RESID 351 (L): H 8.024 8.024 7.909 0.115 RESID 352 (K): N 116.917 116.917 119.347 -2.430 RESID 352 (K): HA 3.787 3.787 3.980 -0.193 RESID 352 (K): C 179.038 179.038 178.714 0.324 RESID 352 (K): CA 59.975 59.975 58.888 1.087 RESID 352 (K): CB 31.965 31.965 31.623 0.342 RESID 352 (K): H 8.058 8.058 7.730 0.328 RESID 353 (S): N 112.249 112.249 112.977 -0.728 RESID 353 (S): HA 4.260 4.260 4.252 0.008 RESID 353 (S): C 176.897 176.897 176.425 0.472 RESID 353 (S): CA 61.161 61.161 60.739 0.422 RESID 353 (S): CB 63.077 63.077 63.142 -0.065 RESID 353 (S): H 7.844 7.844 7.590 0.254 RESID 354 (V): N 119.186 119.186 115.864 3.322 RESID 354 (V): HA 4.017 4.017 3.969 0.048 RESID 354 (V): C 176.094 176.094 177.277 -1.183 RESID 354 (V): CA 63.999 63.999 65.229 -1.230 RESID 354 (V): CB 31.878 31.878 32.342 -0.464 RESID 354 (V): H 7.685 7.685 7.850 -0.165 RESID 355 (L): N 115.840 115.840 117.950 -2.110 RESID 355 (L): HA 4.037 4.037 4.334 -0.297 RESID 355 (L): C 177.550 177.550 178.965 -1.415 RESID 355 (L): CA 54.949 54.949 56.608 -1.659 RESID 355 (L): CB 41.746 41.746 40.568 1.179 RESID 355 (L): H 7.422 7.422 7.311 0.111 RESID 356 (Q): N 119.443 119.443 116.976 2.467 RESID 356 (Q): HA 3.962 3.962 4.234 -0.272 RESID 356 (Q): C 175.804 175.804 176.961 -1.157 RESID 356 (Q): CA 57.267 57.267 57.944 -0.677 RESID 356 (Q): CB 28.681 28.681 28.948 -0.267 RESID 356 (Q): H 7.068 7.068 7.932 -0.864 RESID 357 (D): N 121.863 121.863 117.865 3.998 RESID 357 (D): HA 4.309 4.309 4.827 -0.518 RESID 357 (D): C 173.997 173.997 174.968 -0.971 RESID 357 (D): CA 55.237 55.237 54.122 1.115 RESID 357 (D): CB 40.328 40.328 43.523 -3.196 RESID 357 (D): H 9.042 9.042 7.938 1.104 RESID 358 (A): N 119.763 119.763 123.608 -3.845 RESID 358 (A): HA 4.611 4.611 4.710 -0.099 RESID 358 (A): C 177.500 177.500 176.100 1.400 RESID 358 (A): CA 51.476 51.476 51.527 -0.051 RESID 358 (A): CB 20.108 20.108 19.940 0.168 RESID 358 (A): H 6.955 6.955 8.022 -1.067 RESID 359 (R): N 114.874 114.874 119.154 -4.280 RESID 359 (R): HA 4.623 4.623 4.653 -0.030 RESID 359 (R): C 174.269 174.269 175.339 -1.070 RESID 359 (R): CA 54.279 54.279 55.287 -1.008 RESID 359 (R): CB 33.639 33.639 32.087 1.552 RESID 359 (R): H 7.749 7.749 8.203 -0.454 RESID 360 (F): N 119.607 119.607 121.020 -1.413 RESID 360 (F): HA 5.268 5.268 5.406 -0.138 RESID 360 (F): C 174.957 174.957 175.341 -0.384 RESID 360 (F): CA 56.423 56.423 56.836 -0.413 RESID 360 (F): CB 43.358 43.358 41.426 1.932 RESID 360 (F): H 8.975 8.975 8.180 0.795 RESID 361 (F): N 119.346 119.346 120.130 -0.784 RESID 361 (F): HA 4.929 4.929 5.266 -0.337 RESID 361 (F): C 173.329 173.329 174.359 -1.030 RESID 361 (F): CA 56.478 56.478 56.495 -0.017 RESID 361 (F): CB 42.471 42.471 43.130 -0.659 RESID 361 (F): H 9.111 9.111 9.443 -0.332 RESID 362 (L): N 125.607 125.607 125.301 0.306 RESID 362 (L): HA 4.604 4.604 4.634 -0.030 RESID 362 (L): C 174.016 174.016 174.828 -0.812 RESID 362 (L): CA 54.128 54.128 54.759 -0.631 RESID 362 (L): CB 44.265 44.265 43.306 0.959 RESID 362 (L): H 9.005 9.005 9.165 -0.160 RESID 363 (I): N 129.378 129.378 128.207 1.171 RESID 363 (I): HA 4.538 4.538 4.414 0.124 RESID 363 (I): C 175.051 175.051 174.422 0.629 RESID 363 (I): CA 55.741 55.741 58.551 -2.810 RESID 363 (I): CB 37.090 37.090 37.916 -0.826 RESID 363 (I): H 8.980 8.980 9.085 -0.105 RESID 364 (K): N 125.419 125.419 126.732 -1.313 RESID 364 (K): HA 5.481 5.481 5.038 0.443 RESID 364 (K): C 173.706 173.706 176.368 -2.662 RESID 364 (K): CA 50.279 50.279 54.076 -3.797 RESID 364 (K): CB 31.234 31.234 34.163 -2.929 RESID 364 (K): H 9.255 9.255 8.506 0.749 RESID 365 (S): N 105.270 105.270 114.112 -8.842 RESID 365 (S): HA 3.830 3.830 4.815 -0.985 RESID 365 (S): C 176.937 176.937 173.597 3.340 RESID 365 (S): CA 53.266 53.266 57.923 -4.657 RESID 365 (S): CB 66.038 66.038 67.282 -1.244 RESID 365 (S): H 6.465 6.465 8.125 -1.660 RESID 366 (N): N 127.222 127.222 121.404 5.818 RESID 366 (N): HA 4.750 4.750 4.631 0.119 RESID 366 (N): CA 54.382 54.382 54.328 0.054 RESID 366 (N): CB 38.115 38.115 39.453 -1.338 RESID 366 (N): H 10.060 10.060 8.793 1.267 RESID 367 (N): N 112.125 112.125 113.942 -1.817 RESID 367 (N): HA 5.078 5.078 4.837 0.241 RESID 367 (N): CA 51.938 51.938 52.396 -0.458 RESID 367 (N): CB 41.274 41.274 39.770 1.504 RESID 367 (N): H 8.180 8.180 7.671 0.509 RESID 368 (H): HA 4.333 4.333 4.490 -0.157 RESID 368 (H): C 178.715 178.715 176.861 1.854 RESID 368 (H): CA 59.472 59.472 59.312 0.161 RESID 368 (H): CB 31.436 31.436 29.850 1.586 RESID 369 (E): N 124.076 124.076 120.322 3.754 RESID 369 (E): HA 4.074 4.074 4.182 -0.108 RESID 369 (E): C 180.139 180.139 179.192 0.947 RESID 369 (E): CA 61.829 61.829 59.244 2.585 RESID 369 (E): CB 28.763 28.763 28.898 -0.135 RESID 369 (E): H 10.248 10.248 8.293 1.955 RESID 370 (N): N 118.192 118.192 119.157 -0.965 RESID 370 (N): HA 5.215 5.215 4.890 0.325 RESID 370 (N): C 178.685 178.685 178.227 0.458 RESID 370 (N): CA 55.950 55.950 56.718 -0.768 RESID 370 (N): CB 37.157 37.157 38.740 -1.583 RESID 370 (N): H 9.055 9.055 9.106 -0.051 RESID 371 (V): N 121.762 121.762 119.756 2.006 RESID 371 (V): HA 3.969 3.969 3.728 0.241 RESID 371 (V): C 177.322 177.322 177.490 -0.168 RESID 371 (V): CA 66.705 66.705 66.607 0.098 RESID 371 (V): CB 30.971 30.971 31.762 -0.791 RESID 371 (V): H 7.195 7.195 7.689 -0.494 RESID 372 (S): N 117.428 117.428 115.558 1.870 RESID 372 (S): HA 4.056 4.056 4.104 -0.048 RESID 372 (S): C 177.806 177.806 176.915 0.891 RESID 372 (S): CA 62.119 62.119 61.443 0.676 RESID 372 (S): CB 62.027 62.027 63.108 -1.081 RESID 372 (S): H 8.386 8.386 8.402 -0.016 RESID 373 (L): N 125.046 125.046 122.363 2.683 RESID 373 (L): HA 4.207 4.207 4.140 0.067 RESID 373 (L): C 178.848 178.848 177.965 0.883 RESID 373 (L): CA 58.703 58.703 57.527 1.176 RESID 373 (L): CB 42.351 42.351 42.121 0.230 RESID 373 (L): H 8.475 8.475 8.146 0.329 RESID 374 (A): N 123.286 123.286 121.438 1.848 RESID 374 (A): HA 4.816 4.816 4.579 0.237 RESID 374 (A): C 183.318 183.318 179.626 3.692 RESID 374 (A): CA 56.193 56.193 55.326 0.867 RESID 374 (A): CB 21.213 21.213 19.282 1.931 RESID 374 (A): H 8.740 8.740 8.009 0.731 RESID 375 (K): N 120.307 120.307 116.990 3.317 RESID 375 (K): HA 3.166 3.166 3.544 -0.378 RESID 375 (K): C 177.408 177.408 178.252 -0.844 RESID 375 (K): CA 59.449 59.449 58.417 1.032 RESID 375 (K): CB 32.737 32.737 31.303 1.434 RESID 375 (K): H 8.393 8.393 7.657 0.736 RESID 376 (A): N 121.591 121.591 121.603 -0.012 RESID 376 (A): HA 4.259 4.259 4.168 0.091 RESID 376 (A): C 180.136 180.136 179.165 0.971 RESID 376 (A): CA 54.240 54.240 54.343 -0.103 RESID 376 (A): CB 19.323 19.323 18.439 0.885 RESID 376 (A): H 7.691 7.691 7.567 0.124 RESID 377 (K): N 113.573 113.573 115.750 -2.177 RESID 377 (K): HA 4.497 4.497 4.449 0.048 RESID 377 (K): C 177.469 177.469 177.646 -0.177 RESID 377 (K): CA 55.804 55.804 55.445 0.359 RESID 377 (K): CB 34.569 34.569 33.628 0.941 RESID 377 (K): H 8.661 8.661 7.640 1.021 RESID 378 (G): N 110.593 110.593 108.606 1.987 RESID 378 (G): C 174.883 174.883 173.261 1.622 RESID 378 (G): CA 48.078 48.078 46.125 1.953 RESID 378 (G): H 8.507 8.507 8.612 -0.105 RESID 379 (V): N 109.376 109.376 112.051 -2.675 RESID 379 (V): HA 5.845 5.845 5.621 0.224 RESID 379 (V): C 174.006 174.006 173.733 0.273 RESID 379 (V): CA 57.896 57.896 59.627 -1.731 RESID 379 (V): CB 37.372 37.372 35.383 1.990 RESID 379 (V): H 7.177 7.177 7.762 -0.585 RESID 380 (W): N 114.912 114.912 120.358 -5.446 RESID 380 (W): HA 5.597 5.597 5.206 0.391 RESID 380 (W): C 173.146 173.146 173.204 -0.058 RESID 380 (W): CA 56.650 56.650 56.807 -0.157 RESID 380 (W): CB 34.891 34.891 33.779 1.112 RESID 380 (W): H 8.967 8.967 8.579 0.388 RESID 381 (S): N 121.164 121.164 116.025 5.139 RESID 381 (S): C 169.071 169.071 172.101 -3.030 RESID 381 (S): CA 58.171 58.171 56.897 1.274 RESID 381 (S): CB 67.410 67.410 65.820 1.590 RESID 381 (S): H 5.088 5.088 6.464 -1.376 RESID 382 (T): N 118.263 118.263 115.107 3.156 RESID 382 (T): HA 4.808 4.808 4.211 0.597 RESID 382 (T): CA 58.014 58.014 59.930 -1.916 RESID 382 (T): CB 70.265 70.265 70.284 -0.019 RESID 382 (T): H 9.358 9.358 8.526 0.832 RESID 383 (L): N 122.995 122.995 121.436 1.559 RESID 383 (L): HA 4.646 4.646 4.417 0.229 RESID 383 (L): CA 53.693 53.693 54.653 -0.960 RESID 383 (L): CB 40.472 40.472 41.273 -0.801 RESID 383 (L): H 7.922 7.922 8.668 -0.746 RESID 384 (P): HA 4.412 4.412 4.194 0.218 RESID 384 (P): C 179.424 179.424 178.839 0.585 RESID 384 (P): CA 66.970 66.970 65.714 1.256 RESID 384 (P): CB 32.528 32.528 31.770 0.758 RESID 385 (V): N 117.084 117.084 116.908 0.176 RESID 385 (V): HA 3.764 3.764 3.877 -0.113 RESID 385 (V): C 178.457 178.457 177.242 1.215 RESID 385 (V): CA 66.430 66.430 65.135 1.295 RESID 385 (V): CB 31.373 31.373 31.893 -0.520 RESID 385 (V): H 8.428 8.428 8.130 0.298 RESID 386 (N): N 119.648 119.648 118.558 1.090 RESID 386 (N): HA 4.633 4.633 4.549 0.084 RESID 386 (N): C 176.591 176.591 177.675 -1.084 RESID 386 (N): CA 54.530 54.530 55.782 -1.252 RESID 386 (N): CB 37.895 37.895 38.097 -0.202 RESID 386 (N): H 7.325 7.325 7.819 -0.494 RESID 387 (E): N 125.658 125.658 120.148 5.510 RESID 387 (E): HA 3.854 3.854 4.143 -0.289 RESID 387 (E): C 177.917 177.917 178.408 -0.491 RESID 387 (E): CA 59.232 59.232 59.633 -0.401 RESID 387 (E): CB 29.608 29.608 29.430 0.178 RESID 387 (E): H 8.986 8.986 8.516 0.470 RESID 388 (K): N 116.892 116.892 120.052 -3.160 RESID 388 (K): HA 4.156 4.156 4.002 0.154 RESID 388 (K): C 178.772 178.772 178.540 0.232 RESID 388 (K): CA 59.415 59.415 59.618 -0.203 RESID 388 (K): CB 32.312 32.312 32.237 0.075 RESID 388 (K): H 7.490 7.490 7.745 -0.255 RESID 389 (K): N 118.355 118.355 119.675 -1.320 RESID 389 (K): HA 4.004 4.004 4.055 -0.051 RESID 389 (K): C 179.471 179.471 179.169 0.302 RESID 389 (K): CA 59.629 59.629 59.395 0.234 RESID 389 (K): CB 32.627 32.627 32.428 0.199 RESID 389 (K): H 7.202 7.202 7.494 -0.292 RESID 390 (L): N 120.598 120.598 119.471 1.127 RESID 390 (L): HA 3.529 3.529 3.459 0.070 RESID 390 (L): C 178.770 178.770 178.806 -0.036 RESID 390 (L): CA 57.752 57.752 57.175 0.577 RESID 390 (L): CB 41.326 41.326 41.174 0.152 RESID 390 (L): H 8.476 8.476 8.080 0.396 RESID 391 (N): N 118.795 118.795 118.360 0.435 RESID 391 (N): HA 4.760 4.760 4.454 0.306 RESID 391 (N): C 178.298 178.298 177.939 0.359 RESID 391 (N): CA 56.637 56.637 55.909 0.728 RESID 391 (N): CB 37.921 37.921 38.292 -0.371 RESID 391 (N): H 8.327 8.327 7.824 0.503 RESID 392 (L): N 118.602 118.602 120.117 -1.515 RESID 392 (L): HA 4.065 4.065 4.148 -0.083 RESID 392 (L): CA 57.821 57.821 57.519 0.302 RESID 392 (L): CB 41.588 41.588 41.735 -0.147 RESID 392 (L): H 7.827 7.827 8.077 -0.250 RESID 393 (A): N 122.947 122.947 122.061 0.886 RESID 393 (A): HA 4.077 4.077 4.108 -0.031 RESID 393 (A): C 178.807 178.807 179.157 -0.350 RESID 393 (A): CA 55.075 55.075 54.824 0.251 RESID 393 (A): CB 18.344 18.344 18.111 0.233 RESID 393 (A): H 8.175 8.175 8.017 0.158 RESID 394 (F): N 118.422 118.422 118.145 0.277 RESID 394 (F): HA 3.943 3.943 4.093 -0.150 RESID 394 (F): C 177.226 177.226 176.272 0.954 RESID 394 (F): CA 61.467 61.467 60.982 0.485 RESID 394 (F): CB 38.916 38.916 39.177 -0.261 RESID 394 (F): H 8.874 8.874 7.539 1.335 RESID 395 (R): N 112.973 112.973 115.740 -2.767 RESID 395 (R): HA 4.084 4.084 4.060 0.024 RESID 395 (R): C 176.872 176.872 177.334 -0.462 RESID 395 (R): CA 57.090 57.090 56.964 0.126 RESID 395 (R): CB 31.083 31.083 30.165 0.918 RESID 395 (R): H 7.380 7.380 7.628 -0.248 RESID 396 (S): N 112.074 112.074 114.040 -1.966 RESID 396 (S): HA 4.538 4.538 4.370 0.168 RESID 396 (S): C 173.255 173.255 173.432 -0.177 RESID 396 (S): CA 58.687 58.687 59.020 -0.333 RESID 396 (S): CB 64.967 64.967 63.778 1.189 RESID 396 (S): H 7.595 7.595 7.714 -0.119 RESID 397 (A): N 124.284 124.284 120.759 3.525 RESID 397 (A): HA 4.649 4.649 4.567 0.082 RESID 397 (A): C 177.289 177.289 176.109 1.180 RESID 397 (A): CA 50.968 50.968 50.830 0.138 RESID 397 (A): CB 21.302 21.302 20.848 0.454 RESID 397 (A): H 7.836 7.836 7.143 0.693 RESID 398 (R): N 121.621 121.621 119.805 1.816 RESID 398 (R): HA 3.941 3.941 4.025 -0.084 RESID 398 (R): C 176.848 176.848 175.260 1.588 RESID 398 (R): CA 58.279 58.279 58.429 -0.150 RESID 398 (R): CB 30.377 30.377 30.910 -0.532 RESID 398 (R): H 8.762 8.762 8.564 0.198 RESID 399 (S): N 109.404 109.404 109.086 0.318 RESID 399 (S): HA 4.589 4.589 4.585 0.004 RESID 399 (S): C 171.564 171.564 172.019 -0.455 RESID 399 (S): CA 57.202 57.202 58.481 -1.280 RESID 399 (S): CB 66.275 66.275 66.841 -0.566 RESID 399 (S): H 7.012 7.012 7.728 -0.716 RESID 400 (V): N 126.207 126.207 121.597 4.610 RESID 400 (V): HA 4.497 4.497 4.874 -0.377 RESID 400 (V): C 173.507 173.507 174.592 -1.085 RESID 400 (V): CA 61.262 61.262 61.470 -0.208 RESID 400 (V): CB 32.847 32.847 34.662 -1.815 RESID 400 (V): H 9.136 9.136 8.854 0.282 RESID 401 (I): N 128.834 128.834 126.072 2.762 RESID 401 (I): C 173.823 173.823 174.625 -0.802 RESID 401 (I): CA 57.194 57.194 58.728 -1.534 RESID 401 (I): CB 36.857 36.857 39.239 -2.382 RESID 401 (I): H 9.189 9.189 9.039 0.150 RESID 402 (L): N 126.903 126.903 127.672 -0.769 RESID 402 (L): HA 4.837 4.837 4.774 0.063 RESID 402 (L): CA 52.450 52.450 53.933 -1.483 RESID 402 (L): CB 42.632 42.632 42.199 0.433 RESID 402 (L): H 9.174 9.174 9.155 0.019 RESID 403 (I): N 124.568 124.568 122.744 1.824 RESID 403 (I): HA 4.509 4.509 4.598 -0.089 RESID 403 (I): C 174.651 174.651 175.225 -0.574 RESID 403 (I): CA 60.833 60.833 60.350 0.483 RESID 403 (I): CB 38.998 38.998 39.053 -0.055 RESID 403 (I): H 8.860 8.860 9.038 -0.178 RESID 404 (F): N 125.452 125.452 127.859 -2.407 RESID 404 (F): C 178.143 178.143 176.028 2.115 RESID 404 (F): CA 58.793 58.793 57.880 0.912 RESID 404 (F): CB 42.522 42.522 40.704 1.818 RESID 404 (F): H 8.640 8.640 9.349 -0.709 RESID 405 (S): N 114.931 114.931 115.491 -0.560 RESID 405 (S): HA 5.702 5.702 5.519 0.183 RESID 405 (S): C 174.559 174.559 172.690 1.869 RESID 405 (S): CA 56.143 56.143 56.825 -0.682 RESID 405 (S): CB 63.617 63.617 66.275 -2.658 RESID 405 (S): H 9.301 9.301 8.806 0.495 RESID 406 (V): N 131.645 131.645 123.508 8.137 RESID 406 (V): HA 3.967 3.967 4.765 -0.798 RESID 406 (V): C 177.547 177.547 176.588 0.959 RESID 406 (V): CA 62.888 62.888 60.280 2.608 RESID 406 (V): CB 31.933 31.933 34.556 -2.623 RESID 406 (V): H 9.535 9.535 8.161 1.374 RESID 407 (R): N 131.551 131.551 127.078 4.473 RESID 407 (R): HA 4.298 4.298 3.997 0.301 RESID 407 (R): C 175.157 175.157 177.735 -2.578 RESID 407 (R): CA 58.080 58.080 60.180 -2.100 RESID 407 (R): CB 31.978 31.978 30.474 1.504 RESID 407 (R): H 9.415 9.415 8.230 1.185 RESID 408 (E): N 119.693 119.693 117.027 2.666 RESID 408 (E): HA 4.151 4.151 4.259 -0.108 RESID 408 (E): C 176.444 176.444 177.063 -0.619 RESID 408 (E): CA 59.505 59.505 57.840 1.665 RESID 408 (E): CB 27.638 27.638 29.444 -1.806 RESID 408 (E): H 8.602 8.602 8.310 0.292 RESID 409 (S): N 113.912 113.912 114.616 -0.704 RESID 409 (S): HA 4.358 4.358 4.524 -0.166 RESID 409 (S): C 176.433 176.433 175.848 0.585 RESID 409 (S): CA 59.850 59.850 58.637 1.213 RESID 409 (S): CB 64.913 64.913 63.911 1.002 RESID 409 (S): H 8.158 8.158 7.411 0.747 RESID 410 (G): N 112.529 112.529 109.498 3.031 RESID 410 (G): C 172.734 172.734 173.892 -1.158 RESID 410 (G): CA 46.154 46.154 45.720 0.434 RESID 410 (G): H 9.218 9.218 8.343 0.875 RESID 411 (K): N 116.618 116.618 121.327 -4.709 RESID 411 (K): HA 4.114 4.114 4.396 -0.282 RESID 411 (K): C 174.117 174.117 175.681 -1.564 RESID 411 (K): CA 54.380 54.380 55.895 -1.515 RESID 411 (K): CB 38.631 38.631 34.252 4.378 RESID 411 (K): H 6.855 6.855 7.263 -0.408 RESID 412 (F): N 116.720 116.720 121.421 -4.701 RESID 412 (F): HA 5.437 5.437 5.140 0.297 RESID 412 (F): C 177.851 177.851 177.107 0.744 RESID 412 (F): CA 56.781 56.781 58.116 -1.335 RESID 412 (F): CB 42.335 42.335 39.248 3.087 RESID 412 (F): H 8.632 8.632 8.331 0.301 RESID 413 (Q): N 120.952 120.952 122.726 -1.774 RESID 413 (Q): HA 4.470 4.470 4.687 -0.217 RESID 413 (Q): C 173.679 173.679 176.087 -2.408 RESID 413 (Q): CA 58.552 58.552 56.458 2.094 RESID 413 (Q): CB 28.877 28.877 30.085 -1.208 RESID 413 (Q): H 8.707 8.707 8.866 -0.159 RESID 414 (G): N 102.673 102.673 105.030 -2.357 RESID 414 (G): C 172.030 172.030 171.859 0.171 RESID 414 (G): CA 44.474 44.474 45.444 -0.971 RESID 414 (G): H 7.359 7.359 7.813 -0.454 RESID 415 (F): N 112.044 112.044 115.483 -3.439 RESID 415 (F): HA 5.826 5.826 5.765 0.061 RESID 415 (F): C 173.285 173.285 172.621 0.664 RESID 415 (F): CA 56.479 56.479 54.840 1.639 RESID 415 (F): CB 42.376 42.376 42.301 0.075 RESID 415 (F): H 9.036 9.036 7.586 1.450 RESID 416 (A): N 123.879 123.879 120.516 3.363 RESID 416 (A): HA 4.641 4.641 4.641 -0.000 RESID 416 (A): C 173.540 173.540 174.867 -1.327 RESID 416 (A): CA 50.050 50.050 50.724 -0.674 RESID 416 (A): CB 24.314 24.314 22.111 2.203 RESID 416 (A): H 9.242 9.242 8.874 0.368 RESID 417 (R): N 121.136 121.136 122.196 -1.060 RESID 417 (R): HA 5.186 5.186 4.982 0.204 RESID 417 (R): C 175.969 175.969 175.501 0.468 RESID 417 (R): CA 53.824 53.824 54.770 -0.946 RESID 417 (R): CB 33.132 33.132 32.536 0.596 RESID 417 (R): H 8.884 8.884 8.599 0.285 RESID 418 (L): N 128.327 128.327 127.386 0.941 RESID 418 (L): HA 4.303 4.303 4.259 0.044 RESID 418 (L): C 176.662 176.662 175.547 1.115 RESID 418 (L): CA 56.045 56.045 55.479 0.566 RESID 418 (L): CB 44.154 44.154 41.859 2.295 RESID 418 (L): H 8.977 8.977 8.583 0.394 RESID 419 (S): N 120.522 120.522 121.655 -1.133 RESID 419 (S): HA 4.985 4.985 4.497 0.488 RESID 419 (S): C 173.808 173.808 174.629 -0.821 RESID 419 (S): CA 57.791 57.791 59.466 -1.675 RESID 419 (S): CB 64.487 64.487 63.390 1.097 RESID 419 (S): H 9.082 9.082 8.838 0.244 RESID 420 (S): N 117.374 117.374 113.836 3.538 RESID 420 (S): HA 4.073 4.073 4.198 -0.125 RESID 420 (S): C 170.592 170.592 172.366 -1.774 RESID 420 (S): CA 57.619 57.619 56.868 0.751 RESID 420 (S): CB 67.048 67.048 64.350 2.698 RESID 420 (S): H 7.646 7.646 7.439 0.207 RESID 421 (E): N 113.100 113.100 119.963 -6.863 RESID 421 (E): HA 4.475 4.475 4.299 0.176 RESID 421 (E): C 178.184 178.184 176.969 1.215 RESID 421 (E): CA 55.489 55.489 56.026 -0.538 RESID 421 (E): CB 31.745 31.745 30.665 1.080 RESID 421 (E): H 7.531 7.531 8.142 -0.611 RESID 422 (S): N 120.216 120.216 115.795 4.421 RESID 422 (S): HA 3.321 3.321 4.650 -1.329 RESID 422 (S): C 174.399 174.399 174.483 -0.084 RESID 422 (S): CA 57.971 57.971 59.308 -1.337 RESID 422 (S): CB 61.833 61.833 64.043 -2.209 RESID 422 (S): H 9.304 9.304 8.626 0.678 RESID 423 (H): N 118.768 118.768 119.368 -0.600 RESID 423 (H): HA 4.825 4.825 4.884 -0.059 RESID 423 (H): CA 55.067 55.067 55.338 -0.271 RESID 423 (H): CB 32.920 32.920 32.378 0.542 RESID 423 (H): H 8.196 8.196 8.380 -0.184 RESID 424 (H): CA 57.006 57.006 55.311 1.695 RESID 424 (H): CB 32.071 32.071 32.120 -0.049 RESID 425 (G): N 109.164 109.164 108.784 0.380 RESID 425 (G): CA 45.859 45.859 45.122 0.737 RESID 425 (G): H 8.445 8.445 8.026 0.419 RESID 426 (G): N 108.287 108.287 107.216 1.071 RESID 426 (G): CA 44.023 44.023 44.311 -0.288 RESID 426 (G): H 8.280 8.280 7.599 0.681 RESID 427 (S): N 117.704 117.704 116.620 1.084 RESID 427 (S): HA 4.524 4.524 4.612 -0.088 RESID 427 (S): CA 56.885 56.885 57.030 -0.145 RESID 427 (S): CB 62.560 62.560 63.329 -0.769 RESID 427 (S): H 8.323 8.323 8.192 0.131 RESID 428 (P): HA 4.176 4.176 4.433 -0.257 RESID 428 (P): CA 62.935 62.935 62.282 0.653 RESID 428 (P): CB 31.980 31.980 32.529 -0.549 RESID 429 (I): N 122.475 122.475 119.212 3.263 RESID 429 (I): HA 3.589 3.589 3.978 -0.389 RESID 429 (I): CA 58.257 58.257 60.478 -2.221 RESID 429 (I): CB 36.834 36.834 37.734 -0.900 RESID 429 (I): H 7.971 7.971 8.355 -0.384 RESID 430 (H): N 127.083 127.083 124.231 2.852 RESID 430 (H): HA 4.561 4.561 4.378 0.183 RESID 430 (H): C 174.520 174.520 173.906 0.614 RESID 430 (H): CA 54.317 54.317 55.490 -1.173 RESID 430 (H): CB 27.572 27.572 27.452 0.120 RESID 430 (H): H 8.331 8.331 8.434 -0.103 RESID 431 (W): N 121.510 121.510 122.985 -1.475 RESID 431 (W): HA 4.429 4.429 4.561 -0.132 RESID 431 (W): C 176.822 176.822 176.507 0.315 RESID 431 (W): CA 56.409 56.409 56.664 -0.255 RESID 431 (W): CB 31.328 31.328 29.860 1.468 RESID 431 (W): H 7.281 7.281 7.538 -0.257 RESID 432 (V): N 125.558 125.558 123.034 2.524 RESID 432 (V): HA 3.986 3.986 4.090 -0.104 RESID 432 (V): C 176.994 176.994 175.880 1.114 RESID 432 (V): CA 63.019 63.019 62.424 0.595 RESID 432 (V): CB 31.058 31.058 32.184 -1.126 RESID 432 (V): H 10.111 10.111 8.420 1.691 RESID 433 (L): N 131.040 131.040 129.980 1.060 RESID 433 (L): HA 4.454 4.454 4.559 -0.105 RESID 433 (L): CA 52.182 52.182 52.747 -0.565 RESID 433 (L): CB 41.421 41.421 41.047 0.374 RESID 433 (L): H 8.648 8.648 8.368 0.280 RESID 434 (P): HA 4.465 4.465 4.564 -0.099 RESID 434 (P): C 175.318 175.318 176.332 -1.014 RESID 434 (P): CA 61.780 61.780 62.308 -0.528 RESID 434 (P): CB 32.495 32.495 32.196 0.299 RESID 435 (A): N 124.253 124.253 123.187 1.066 RESID 435 (A): HA 4.101 4.101 4.149 -0.048 RESID 435 (A): CA 53.801 53.801 53.456 0.345 RESID 435 (A): CB 17.937 17.937 18.801 -0.864 RESID 435 (A): H 8.430 8.430 8.452 -0.022 RESID 436 (G): N 110.835 110.835 110.342 0.493 RESID 436 (G): C 173.989 173.989 174.380 -0.391 RESID 436 (G): CA 45.132 45.132 45.215 -0.083 RESID 436 (G): H 8.651 8.651 8.545 0.106 RESID 437 (M): N 120.075 120.075 119.712 0.363 RESID 437 (M): HA 4.631 4.631 4.754 -0.123 RESID 437 (M): C 174.776 174.776 174.587 0.189 RESID 437 (M): CA 55.293 55.293 55.398 -0.105 RESID 437 (M): CB 34.209 34.209 34.738 -0.529 RESID 437 (M): H 7.912 7.912 7.632 0.280 RESID 438 (S): N 116.658 116.658 116.844 -0.186 RESID 438 (S): HA 4.639 4.639 4.712 -0.073 RESID 438 (S): CA 56.132 56.132 56.715 -0.583 RESID 438 (S): CB 65.401 65.401 66.351 -0.950 RESID 438 (S): H 7.761 7.761 8.248 -0.487 RESID 439 (A): N 124.466 124.466 123.991 0.475 RESID 439 (A): HA 3.895 3.895 4.244 -0.349 RESID 439 (A): CA 54.959 54.959 54.094 0.865 RESID 439 (A): CB 17.885 17.885 18.633 -0.748 RESID 439 (A): H 8.866 8.866 8.895 -0.029 RESID 440 (K): HA 4.090 4.090 4.130 -0.040 RESID 440 (K): C 178.368 178.368 177.572 0.796 RESID 440 (K): CA 57.505 57.505 58.148 -0.643 RESID 440 (K): CB 31.982 31.982 31.803 0.179 RESID 441 (M): N 118.750 118.750 116.153 2.597 RESID 441 (M): HA 4.027 4.027 4.364 -0.337 RESID 441 (M): C 174.546 174.546 176.145 -1.599 RESID 441 (M): CA 57.821 57.821 56.536 1.285 RESID 441 (M): CB 32.662 32.662 33.336 -0.674 RESID 441 (M): H 7.576 7.576 7.445 0.131 RESID 442 (L): N 115.410 115.410 116.975 -1.565 RESID 442 (L): HA 4.370 4.370 4.478 -0.108 RESID 442 (L): C 176.962 176.962 177.942 -0.980 RESID 442 (L): CA 52.652 52.652 53.746 -1.094 RESID 442 (L): CB 41.981 41.981 43.419 -1.438 RESID 442 (L): H 6.724 6.724 7.367 -0.643 RESID 443 (G): N 105.176 105.176 103.897 1.279 RESID 443 (G): C 174.610 174.610 175.563 -0.953 RESID 443 (G): CA 46.079 46.079 44.964 1.115 RESID 443 (G): H 7.438 7.438 8.653 -1.215 RESID 444 (G): N 109.055 109.055 110.308 -1.253 RESID 444 (G): CA 44.137 44.137 43.939 0.198 RESID 444 (G): H 8.304 8.304 7.853 0.451 RESID 445 (V): N 125.230 125.230 122.947 2.283 RESID 445 (V): HA 4.364 4.364 3.954 0.410 RESID 445 (V): C 176.063 176.063 175.744 0.319 RESID 445 (V): CA 62.295 62.295 63.216 -0.921 RESID 445 (V): CB 33.835 33.835 31.366 2.469 RESID 445 (V): H 8.420 8.420 7.663 0.757 RESID 446 (F): N 128.288 128.288 124.440 3.848 RESID 446 (F): HA 4.186 4.186 4.979 -0.793 RESID 446 (F): C 175.552 175.552 174.846 0.706 RESID 446 (F): CA 57.493 57.493 54.517 2.976 RESID 446 (F): CB 40.854 40.854 41.661 -0.807 RESID 446 (F): H 9.746 9.746 8.271 1.475 RESID 447 (K): N 121.242 121.242 121.636 -0.394 RESID 447 (K): HA 4.824 4.824 4.680 0.144 RESID 447 (K): C 175.923 175.923 176.536 -0.613 RESID 447 (K): CA 55.854 55.854 55.831 0.023 RESID 447 (K): CB 32.844 32.844 32.457 0.387 RESID 447 (K): H 7.908 7.908 9.047 -1.139 RESID 448 (I): N 115.630 115.630 117.507 -1.877 RESID 448 (I): HA 4.969 4.969 5.232 -0.263 RESID 448 (I): C 173.097 173.097 174.544 -1.447 RESID 448 (I): CA 58.813 58.813 58.701 0.112 RESID 448 (I): CB 41.425 41.425 42.492 -1.067 RESID 448 (I): H 7.946 7.946 8.683 -0.737 RESID 449 (D): N 121.577 121.577 123.611 -2.034 RESID 449 (D): HA 4.996 4.996 4.996 -0.000 RESID 449 (D): C 176.268 176.268 174.923 1.345 RESID 449 (D): CA 51.643 51.643 52.200 -0.557 RESID 449 (D): CB 42.446 42.446 42.622 -0.176 RESID 449 (D): H 8.754 8.754 8.669 0.085 RESID 450 (W): N 125.397 125.397 127.170 -1.773 RESID 450 (W): HA 3.676 3.676 4.458 -0.782 RESID 450 (W): CA 60.033 60.033 57.624 2.409 RESID 450 (W): CB 28.325 28.325 28.774 -0.449 RESID 450 (W): H 8.797 8.797 8.885 -0.088 RESID 451 (I): N 124.531 124.531 121.988 2.543 RESID 451 (I): HA 4.010 4.010 3.814 0.196 RESID 451 (I): C 175.318 175.318 176.031 -0.713 RESID 451 (I): CA 60.491 60.491 61.395 -0.904 RESID 451 (I): CB 37.701 37.701 37.548 0.153 RESID 451 (I): H 8.273 8.273 7.539 0.734 RESID 452 (C): N 117.664 117.664 116.023 1.641 RESID 452 (C): HA 4.628 4.628 4.737 -0.110 RESID 452 (C): C 174.202 174.202 173.741 0.461 RESID 452 (C): CA 57.840 57.840 56.879 0.961 RESID 452 (C): CB 29.961 29.961 30.265 -0.304 RESID 452 (C): H 7.285 7.285 7.035 0.250 RESID 453 (R): N 128.982 128.982 123.344 5.638 RESID 453 (R): HA 4.416 4.416 4.431 -0.015 RESID 453 (R): C 174.678 174.678 176.381 -1.703 RESID 453 (R): CA 55.640 55.640 55.147 0.493 RESID 453 (R): CB 30.220 30.220 29.910 0.310 RESID 453 (R): H 10.215 10.215 8.710 1.505 RESID 454 (R): N 120.916 120.916 120.208 0.708 RESID 454 (R): HA 4.356 4.356 4.403 -0.047 RESID 454 (R): C 173.386 173.386 175.387 -2.001 RESID 454 (R): CA 54.518 54.518 55.098 -0.580 RESID 454 (R): CB 31.606 31.606 31.153 0.453 RESID 454 (R): H 7.945 7.945 7.523 0.422 RESID 455 (E): N 112.822 112.822 120.809 -7.987 RESID 455 (E): HA 4.868 4.868 5.003 -0.135 RESID 455 (E): C 176.634 176.634 175.377 1.257 RESID 455 (E): CA 54.720 54.720 55.958 -1.238 RESID 455 (E): CB 32.356 32.356 31.059 1.297 RESID 455 (E): H 7.671 7.671 8.559 -0.888 RESID 456 (L): N 119.458 119.458 121.266 -1.808 RESID 456 (L): HA 4.853 4.853 4.902 -0.049 RESID 456 (L): CA 51.287 51.287 51.991 -0.704 RESID 456 (L): CB 46.628 46.628 44.773 1.855 RESID 456 (L): H 8.453 8.453 9.028 -0.575 RESID 457 (P): HA 4.530 4.530 4.423 0.107 RESID 457 (P): CA 62.479 62.479 62.094 0.385 RESID 457 (P): CB 32.473 32.473 32.199 0.274 RESID 458 (F): N 120.576 120.576 119.038 1.538 RESID 458 (F): CA 55.691 55.691 59.279 -3.588 RESID 458 (F): CB 36.917 36.917 37.836 -0.919 RESID 458 (F): H 8.320 8.320 8.121 0.199 RESID 459 (T): HA 4.079 4.079 4.136 -0.057 RESID 459 (T): C 177.026 177.026 176.561 0.465 RESID 459 (T): CA 64.501 64.501 64.968 -0.467 RESID 459 (T): CB 67.918 67.918 68.252 -0.334 RESID 460 (K): N 118.182 118.182 119.784 -1.602 RESID 460 (K): HA 4.454 4.454 4.361 0.093 RESID 460 (K): C 176.118 176.118 177.162 -1.044 RESID 460 (K): CA 56.535 56.535 57.277 -0.742 RESID 460 (K): CB 32.646 32.646 32.574 0.072 RESID 460 (K): H 7.579 7.579 7.807 -0.228 RESID 461 (S): N 110.236 110.236 112.059 -1.823 RESID 461 (S): HA 4.188 4.188 4.375 -0.187 RESID 461 (S): C 175.657 175.657 174.725 0.932 RESID 461 (S): CA 57.480 57.480 57.404 0.076 RESID 461 (S): CB 65.325 65.325 63.393 1.932 RESID 461 (S): H 7.909 7.909 7.447 0.462 RESID 462 (A): N 125.683 125.683 126.155 -0.472 RESID 462 (A): HA 4.195 4.195 4.082 0.113 RESID 462 (A): C 176.529 176.529 177.917 -1.388 RESID 462 (A): CA 55.042 55.042 54.775 0.267 RESID 462 (A): CB 19.050 19.050 18.720 0.330 RESID 462 (A): H 7.239 7.239 7.448 -0.209 RESID 463 (H): N 113.243 113.243 113.184 0.059 RESID 463 (H): HA 4.528 4.528 4.517 0.011 RESID 463 (H): C 175.092 175.092 175.348 -0.256 RESID 463 (H): CA 56.056 56.056 56.060 -0.004 RESID 463 (H): CB 29.834 29.834 29.116 0.718 RESID 463 (H): H 8.861 8.861 8.343 0.518 RESID 464 (L): N 122.985 122.985 121.651 1.334 RESID 464 (L): HA 4.412 4.412 4.392 0.020 RESID 464 (L): C 175.610 175.610 175.972 -0.362 RESID 464 (L): CA 53.847 53.847 54.556 -0.709 RESID 464 (L): CB 42.179 42.179 42.842 -0.662 RESID 464 (L): H 7.357 7.357 7.290 0.067 RESID 465 (T): N 114.363 114.363 111.240 3.123 RESID 465 (T): HA 4.320 4.320 4.735 -0.415 RESID 465 (T): C 172.534 172.534 173.490 -0.956 RESID 465 (T): CA 58.703 58.703 60.054 -1.351 RESID 465 (T): CB 70.248 70.248 72.284 -2.036 RESID 465 (T): H 8.111 8.111 8.019 0.092 RESID 466 (N): N 116.730 116.730 118.259 -1.529 RESID 466 (N): HA 5.118 5.118 5.051 0.067 RESID 466 (N): CA 48.289 48.289 50.038 -1.749 RESID 466 (N): CB 40.163 40.163 38.214 1.949 RESID 466 (N): H 8.156 8.156 8.161 -0.005 RESID 467 (P): HA 3.151 3.151 3.439 -0.288 RESID 467 (P): C 175.904 175.904 176.390 -0.486 RESID 467 (P): CA 63.989 63.989 63.692 0.297 RESID 467 (P): CB 32.526 32.526 31.920 0.606 RESID 468 (W): N 114.797 114.797 117.936 -3.139 RESID 468 (W): HA 5.066 5.066 4.511 0.555 RESID 468 (W): C 174.991 174.991 175.664 -0.673 RESID 468 (W): CA 54.548 54.548 55.902 -1.354 RESID 468 (W): CB 27.724 27.724 27.330 0.394 RESID 468 (W): H 7.018 7.018 7.868 -0.850 RESID 469 (N): N 119.414 119.414 116.280 3.134 RESID 469 (N): HA 5.193 5.193 4.826 0.367 RESID 469 (N): C 174.466 174.466 174.178 0.288 RESID 469 (N): CA 51.313 51.313 51.980 -0.667 RESID 469 (N): CB 37.523 37.523 40.197 -2.674 RESID 469 (N): H 7.746 7.746 7.246 0.500 RESID 470 (E): N 113.846 113.846 119.031 -5.185 RESID 470 (E): HA 3.829 3.829 4.226 -0.397 RESID 470 (E): C 174.775 174.775 176.391 -1.616 RESID 470 (E): CA 57.245 57.245 56.719 0.525 RESID 470 (E): CB 27.522 27.522 29.230 -1.708 RESID 470 (E): H 8.640 8.640 8.718 -0.078 RESID 471 (H): N 108.193 108.193 114.089 -5.896 RESID 471 (H): HA 3.229 3.229 4.287 -1.058 RESID 471 (H): C 174.348 174.348 174.351 -0.003 RESID 471 (H): CA 58.844 58.844 57.809 1.036 RESID 471 (H): CB 27.130 27.130 27.235 -0.105 RESID 471 (H): H 7.338 7.338 7.623 -0.285 RESID 472 (K): N 118.919 118.919 119.212 -0.293 RESID 472 (K): HA 4.452 4.452 4.477 -0.025 RESID 472 (K): CA 55.697 55.697 55.071 0.626 RESID 472 (K): CB 31.936 31.936 32.621 -0.685 RESID 472 (K): H 7.445 7.445 7.862 -0.417 RESID 473 (P): HA 4.478 4.478 4.343 0.135 RESID 473 (P): CA 63.510 63.510 63.255 0.255 RESID 473 (P): CB 32.465 32.465 32.146 0.319 RESID 474 (V): N 123.919 123.919 122.705 1.214 RESID 474 (V): HA 3.903 3.903 3.765 0.138 RESID 474 (V): C 172.270 172.270 176.562 -4.292 RESID 474 (V): CA 63.669 63.669 64.488 -0.819 RESID 474 (V): CB 32.444 32.444 31.890 0.554 RESID 474 (V): H 8.191 8.191 8.115 0.076 RESID 475 (K): N 113.288 113.288 116.872 -3.584 RESID 475 (K): HA 3.473 3.473 4.207 -0.734 RESID 475 (K): C 175.108 175.108 176.769 -1.661 RESID 475 (K): CA 57.277 57.277 57.367 -0.090 RESID 475 (K): CB 28.773 28.773 32.397 -3.623 RESID 475 (K): H 7.177 7.177 7.988 -0.811 RESID 476 (I): N 121.770 121.770 120.291 1.479 RESID 476 (I): HA 3.707 3.707 3.977 -0.270 RESID 476 (I): C 175.026 175.026 176.034 -1.008 RESID 476 (I): CA 61.678 61.678 61.545 0.133 RESID 476 (I): CB 37.094 37.094 37.974 -0.879 RESID 476 (I): H 8.219 8.219 7.611 0.608 RESID 477 (G): N 113.319 113.319 107.419 5.900 RESID 477 (G): C 172.130 172.130 173.731 -1.601 RESID 477 (G): CA 45.654 45.654 44.341 1.313 RESID 477 (G): H 7.560 7.560 8.288 -0.728 RESID 478 (R): N 123.835 123.835 120.280 3.555 RESID 478 (R): HA 4.394 4.394 4.408 -0.014 RESID 478 (R): C 175.161 175.161 176.637 -1.476 RESID 478 (R): CA 54.102 54.102 55.031 -0.929 RESID 478 (R): CB 31.940 31.940 31.220 0.720 RESID 478 (R): H 8.633 8.633 8.505 0.128 RESID 479 (D): N 118.261 118.261 117.940 0.321 RESID 479 (D): HA 4.117 4.117 4.602 -0.485 RESID 479 (D): C 178.271 178.271 177.746 0.525 RESID 479 (D): CA 56.800 56.800 54.441 2.359 RESID 479 (D): CB 44.009 44.009 40.552 3.457 RESID 479 (D): H 9.024 9.024 8.253 0.771 RESID 480 (G): N 118.424 118.424 109.906 8.518 RESID 480 (G): C 173.823 173.823 173.873 -0.050 RESID 480 (G): CA 45.333 45.333 45.394 -0.061 RESID 480 (G): H 9.769 9.769 8.843 0.926 RESID 481 (Q): N 122.776 122.776 120.630 2.146 RESID 481 (Q): HA 3.951 3.951 4.327 -0.376 RESID 481 (Q): C 174.972 174.972 175.352 -0.380 RESID 481 (Q): CA 56.047 56.047 55.315 0.732 RESID 481 (Q): CB 29.422 29.422 29.526 -0.104 RESID 481 (Q): H 8.226 8.226 7.565 0.661 RESID 482 (E): N 130.376 130.376 126.974 3.402 RESID 482 (E): HA 4.449 4.449 4.005 0.444 RESID 482 (E): C 177.101 177.101 175.767 1.334 RESID 482 (E): CA 56.839 56.839 55.333 1.506 RESID 482 (E): H 9.098 9.098 8.583 0.515 RESID 483 (I): N 126.412 126.412 127.001 -0.589 RESID 483 (I): HA 3.918 3.918 4.090 -0.172 RESID 483 (I): C 173.089 173.089 175.086 -1.997 RESID 483 (I): CA 60.178 60.178 60.363 -0.185 RESID 483 (I): CB 39.723 39.723 39.791 -0.068 RESID 483 (I): H 8.444 8.444 8.465 -0.021 RESID 484 (E): N 129.557 129.557 124.444 5.113 RESID 484 (E): HA 1.320 1.320 1.854 -0.534 RESID 484 (E): C 173.486 173.486 177.268 -3.782 RESID 484 (E): CA 57.090 57.090 55.641 1.449 RESID 484 (E): CB 29.351 29.351 30.590 -1.239 RESID 484 (E): H 6.121 6.121 7.977 -1.856 RESID 485 (L): N 123.598 123.598 125.928 -2.330 RESID 485 (L): HA 3.889 3.889 4.205 -0.316 RESID 485 (L): C 178.027 178.027 177.902 0.125 RESID 485 (L): CA 59.850 59.850 58.435 1.415 RESID 485 (L): CB 43.257 43.257 41.913 1.344 RESID 485 (L): H 5.797 5.797 8.153 -2.356 RESID 486 (E): N 123.325 123.325 116.816 6.509 RESID 486 (E): HA 3.879 3.879 3.954 -0.075 RESID 486 (E): C 178.236 178.236 178.850 -0.614 RESID 486 (E): CA 59.841 59.841 58.775 1.066 RESID 486 (E): CB 28.316 28.316 28.386 -0.070 RESID 486 (E): H 8.935 8.935 8.779 0.156 RESID 487 (C): N 121.625 121.625 119.713 1.912 RESID 487 (C): HA 3.757 3.757 3.924 -0.167 RESID 487 (C): C 175.782 175.782 176.642 -0.860 RESID 487 (C): CA 61.972 61.972 61.778 0.195 RESID 487 (C): CB 25.537 25.537 27.376 -1.839 RESID 487 (C): H 8.172 8.172 7.787 0.385 RESID 488 (G): N 105.717 105.717 105.846 -0.129 RESID 488 (G): C 174.061 174.061 174.380 -0.319 RESID 488 (G): CA 45.594 45.594 46.073 -0.479 RESID 488 (G): H 8.561 8.561 7.886 0.675 RESID 489 (T): N 118.467 118.467 117.836 0.631 RESID 489 (T): HA 3.298 3.298 3.680 -0.382 RESID 489 (T): C 175.097 175.097 176.463 -1.366 RESID 489 (T): CA 67.528 67.528 66.590 0.938 RESID 489 (T): CB 68.747 68.747 68.737 0.010 RESID 489 (T): H 7.586 7.586 7.144 0.442 RESID 490 (Q): N 117.225 117.225 119.706 -2.481 RESID 490 (Q): HA 3.647 3.647 3.938 -0.291 RESID 490 (Q): C 178.779 178.779 178.376 0.403 RESID 490 (Q): CA 58.612 58.612 58.761 -0.149 RESID 490 (Q): CB 28.322 28.322 28.274 0.048 RESID 490 (Q): H 7.846 7.846 7.543 0.303 RESID 491 (L): N 120.185 120.185 118.971 1.214 RESID 491 (L): HA 3.643 3.643 3.871 -0.228 RESID 491 (L): C 178.354 178.354 178.698 -0.344 RESID 491 (L): CA 57.801 57.801 57.286 0.515 RESID 491 (L): CB 41.620 41.620 41.184 0.436 RESID 491 (L): H 8.188 8.188 7.297 0.891 RESID 492 (C): N 115.095 115.095 117.096 -2.001 RESID 492 (C): HA 3.681 3.681 3.855 -0.174 RESID 492 (C): C 177.797 177.797 176.867 0.930 RESID 492 (C): CA 64.202 64.202 62.413 1.789 RESID 492 (C): CB 27.535 27.535 26.386 1.149 RESID 492 (C): H 7.647 7.647 7.325 0.322 RESID 493 (L): N 117.907 117.907 116.450 1.457 RESID 493 (L): HA 4.119 4.119 4.282 -0.163 RESID 493 (L): C 177.479 177.479 177.760 -0.281 RESID 493 (L): CA 56.568 56.568 56.273 0.295 RESID 493 (L): CB 41.404 41.404 41.985 -0.581 RESID 493 (L): H 7.649 7.649 7.098 0.551 RESID 494 (L): N 118.457 118.457 115.378 3.079 RESID 494 (L): HA 4.210 4.210 4.504 -0.294 RESID 494 (L): C 178.155 178.155 177.026 1.129 RESID 494 (L): CA 55.649 55.649 54.550 1.099 RESID 494 (L): CB 43.837 43.837 42.290 1.547 RESID 494 (L): H 7.559 7.559 7.223 0.336 RESID 495 (F): N 117.017 117.017 120.856 -3.839 RESID 495 (F): HA 4.249 4.249 4.503 -0.254 RESID 495 (F): CA 58.019 58.019 57.378 0.641 RESID 495 (F): CB 38.803 38.803 39.061 -0.258 RESID 495 (F): H 7.297 7.297 7.580 -0.283 RESID 496 (P): HA 4.790 4.790 4.821 -0.031 RESID 496 (P): CA 60.936 60.936 61.554 -0.618 RESID 496 (P): CB 30.646 30.646 31.745 -1.099 RESID 497 (P): HA 4.487 4.487 4.589 -0.102 RESID 497 (P): C 177.429 177.429 176.946 0.483 RESID 497 (P): CA 62.386 62.386 62.605 -0.219 RESID 497 (P): CB 32.199 32.199 32.748 -0.549 RESID 498 (D): N 122.191 122.191 119.525 2.666 RESID 498 (D): HA 4.560 4.560 4.590 -0.030 RESID 498 (D): C 176.583 176.583 177.297 -0.714 RESID 498 (D): CA 55.116 55.116 53.734 1.382 RESID 498 (D): CB 42.236 42.236 39.926 2.310 RESID 498 (D): H 8.708 8.708 8.824 -0.116 RESID 499 (E): N 120.236 120.236 119.557 0.679 RESID 499 (E): HA 4.330 4.330 4.186 0.144 RESID 499 (E): C 176.304 176.304 178.276 -1.972 RESID 499 (E): CA 56.341 56.341 58.483 -2.142 RESID 499 (E): CB 30.082 30.082 28.581 1.501 RESID 499 (E): H 8.590 8.590 8.836 -0.246 RESID 500 (S): N 116.795 116.795 114.615 2.180 RESID 500 (S): HA 4.442 4.442 4.422 0.020 RESID 500 (S): C 174.292 174.292 175.694 -1.402 RESID 500 (S): CA 58.382 58.382 60.405 -2.023 RESID 500 (S): CB 63.744 63.744 62.815 0.929 RESID 500 (S): H 8.297 8.297 7.990 0.307 RESID 501 (I): N 121.975 121.975 121.515 0.460 RESID 501 (I): HA 4.231 4.231 3.926 0.305 RESID 501 (I): C 175.043 175.043 176.867 -1.824 RESID 501 (I): CA 60.977 60.977 62.573 -1.596 RESID 501 (I): CB 38.957 38.957 38.149 0.808 RESID 501 (I): H 8.053 8.053 7.684 0.369 N HA C CA CB H RESID 350 (K): ----- 0.069 ----- -0.108 0.201 ----- RESID 351 (L): -2.718 -0.098 -0.275 0.006 0.427 0.115 RESID 352 (K): -2.430 -0.193 0.324 1.087 0.342 0.328 RESID 353 (S): -0.728 0.008 0.472 0.422 -0.065 0.254 RESID 354 (V): 3.322 0.048 -1.183 -1.230 -0.464 -0.165 RESID 355 (L): -2.110 -0.297 -1.415 -1.659 1.179 0.111 RESID 356 (Q): 2.467 -0.272 -1.157 -0.677 -0.267 -0.864 RESID 357 (D): 3.998 -0.518 -0.971 1.115 -3.196 1.104 RESID 358 (A): -3.845 -0.099 1.400 -0.051 0.168 -1.067 RESID 359 (R): -4.280 -0.030 -1.070 -1.008 1.552 -0.454 RESID 360 (F): -1.413 -0.138 -0.384 -0.413 1.932 0.795 RESID 361 (F): -0.784 -0.337 -1.030 -0.017 -0.659 -0.332 RESID 362 (L): 0.306 -0.030 -0.812 -0.631 0.959 -0.160 RESID 363 (I): 1.171 0.124 0.629 -2.810 -0.826 -0.105 RESID 364 (K): -1.313 0.443 -2.662 -3.797 -2.929 0.749 RESID 365 (S): -8.842 -0.985 3.340 -4.657 -1.244 -1.660 RESID 366 (N): 5.818 0.119 ----- 0.054 -1.338 1.267 RESID 367 (N): -1.817 0.241 ----- -0.458 1.504 0.509 RESID 368 (H): ----- -0.157 1.854 0.161 1.586 ----- RESID 369 (E): 3.754 -0.108 0.947 2.585 -0.135 1.955 RESID 370 (N): -0.965 0.325 0.458 -0.768 -1.583 -0.051 RESID 371 (V): 2.006 0.241 -0.168 0.098 -0.791 -0.494 RESID 372 (S): 1.870 -0.048 0.891 0.676 -1.081 -0.016 RESID 373 (L): 2.683 0.067 0.883 1.176 0.230 0.329 RESID 374 (A): 1.848 0.237 3.692 0.867 1.931 0.731 RESID 375 (K): 3.317 -0.378 -0.844 1.032 1.434 0.736 RESID 376 (A): -0.012 0.091 0.971 -0.103 0.885 0.124 RESID 377 (K): -2.177 0.048 -0.177 0.359 0.941 1.021 RESID 378 (G): 1.987 ----- 1.622 1.953 ----- -0.105 RESID 379 (V): -2.675 0.224 0.273 -1.731 1.990 -0.585 RESID 380 (W): -5.446 0.391 -0.058 -0.157 1.112 0.388 RESID 381 (S): 5.139 ----- -3.030 1.274 1.590 -1.376 RESID 382 (T): 3.156 0.597 ----- -1.916 -0.019 0.832 RESID 383 (L): 1.559 0.229 ----- -0.960 -0.801 -0.746 RESID 384 (P): ----- 0.218 0.585 1.256 0.758 ----- RESID 385 (V): 0.176 -0.113 1.215 1.295 -0.520 0.298 RESID 386 (N): 1.090 0.084 -1.084 -1.252 -0.202 -0.494 RESID 387 (E): 5.510 -0.289 -0.491 -0.401 0.178 0.470 RESID 388 (K): -3.160 0.154 0.232 -0.203 0.075 -0.255 RESID 389 (K): -1.320 -0.051 0.302 0.234 0.199 -0.292 RESID 390 (L): 1.127 0.070 -0.036 0.577 0.152 0.396 RESID 391 (N): 0.435 0.306 0.359 0.728 -0.371 0.503 RESID 392 (L): -1.515 -0.083 ----- 0.302 -0.147 -0.250 RESID 393 (A): 0.886 -0.031 -0.350 0.251 0.233 0.158 RESID 394 (F): 0.277 -0.150 0.954 0.485 -0.261 1.335 RESID 395 (R): -2.767 0.024 -0.462 0.126 0.918 -0.248 RESID 396 (S): -1.966 0.168 -0.177 -0.333 1.189 -0.119 RESID 397 (A): 3.525 0.082 1.180 0.138 0.454 0.693 RESID 398 (R): 1.816 -0.084 1.588 -0.150 -0.532 0.198 RESID 399 (S): 0.318 0.004 -0.455 -1.280 -0.566 -0.716 RESID 400 (V): 4.610 -0.377 -1.085 -0.208 -1.815 0.282 RESID 401 (I): 2.762 ----- -0.802 -1.534 -2.382 0.150 RESID 402 (L): -0.769 0.063 ----- -1.483 0.433 0.019 RESID 403 (I): 1.824 -0.089 -0.574 0.483 -0.055 -0.178 RESID 404 (F): -2.407 ----- 2.115 0.912 1.818 -0.709 RESID 405 (S): -0.560 0.183 1.869 -0.682 -2.658 0.495 RESID 406 (V): 8.137 -0.798 0.959 2.608 -2.623 1.374 RESID 407 (R): 4.473 0.301 -2.578 -2.100 1.504 1.185 RESID 408 (E): 2.666 -0.108 -0.619 1.665 -1.806 0.292 RESID 409 (S): -0.704 -0.166 0.585 1.213 1.002 0.747 RESID 410 (G): 3.031 ----- -1.158 0.434 ----- 0.875 RESID 411 (K): -4.709 -0.282 -1.564 -1.515 4.378 -0.408 RESID 412 (F): -4.701 0.297 0.744 -1.335 3.087 0.301 RESID 413 (Q): -1.774 -0.217 -2.408 2.094 -1.208 -0.159 RESID 414 (G): -2.357 ----- 0.171 -0.971 ----- -0.454 RESID 415 (F): -3.439 0.061 0.664 1.639 0.075 1.450 RESID 416 (A): 3.363 -0.000 -1.327 -0.674 2.203 0.368 RESID 417 (R): -1.060 0.204 0.468 -0.946 0.596 0.285 RESID 418 (L): 0.941 0.044 1.115 0.566 2.295 0.394 RESID 419 (S): -1.133 0.488 -0.821 -1.675 1.097 0.244 RESID 420 (S): 3.538 -0.125 -1.774 0.751 2.698 0.207 RESID 421 (E): -6.863 0.176 1.215 -0.538 1.080 -0.611 RESID 422 (S): 4.421 -1.329 -0.084 -1.337 -2.209 0.678 RESID 423 (H): -0.600 -0.059 ----- -0.271 0.542 -0.184 RESID 424 (H): ----- ----- ----- 1.695 -0.049 ----- RESID 425 (G): 0.380 ----- ----- 0.737 ----- 0.419 RESID 426 (G): 1.071 ----- ----- -0.288 ----- 0.681 RESID 427 (S): 1.084 -0.088 ----- -0.145 -0.769 0.131 RESID 428 (P): ----- -0.257 ----- 0.653 -0.549 ----- RESID 429 (I): 3.263 -0.389 ----- -2.221 -0.900 -0.384 RESID 430 (H): 2.852 0.183 0.614 -1.173 0.120 -0.103 RESID 431 (W): -1.475 -0.132 0.315 -0.255 1.468 -0.257 RESID 432 (V): 2.524 -0.104 1.114 0.595 -1.126 1.691 RESID 433 (L): 1.060 -0.105 ----- -0.565 0.374 0.280 RESID 434 (P): ----- -0.099 -1.014 -0.528 0.299 ----- RESID 435 (A): 1.066 -0.048 ----- 0.345 -0.864 -0.022 RESID 436 (G): 0.493 ----- -0.391 -0.083 ----- 0.106 RESID 437 (M): 0.363 -0.123 0.189 -0.105 -0.529 0.280 RESID 438 (S): -0.186 -0.073 ----- -0.583 -0.950 -0.487 RESID 439 (A): 0.475 -0.349 ----- 0.865 -0.748 -0.029 RESID 440 (K): ----- -0.040 0.796 -0.643 0.179 ----- RESID 441 (M): 2.597 -0.337 -1.599 1.285 -0.674 0.131 RESID 442 (L): -1.565 -0.108 -0.980 -1.094 -1.438 -0.643 RESID 443 (G): 1.279 ----- -0.953 1.115 ----- -1.215 RESID 444 (G): -1.253 ----- ----- 0.198 ----- 0.451 RESID 445 (V): 2.283 0.410 0.319 -0.921 2.469 0.757 RESID 446 (F): 3.848 -0.793 0.706 2.976 -0.807 1.475 RESID 447 (K): -0.394 0.144 -0.613 0.023 0.387 -1.139 RESID 448 (I): -1.877 -0.263 -1.447 0.112 -1.067 -0.737 RESID 449 (D): -2.034 -0.000 1.345 -0.557 -0.176 0.085 RESID 450 (W): -1.773 -0.782 ----- 2.409 -0.449 -0.088 RESID 451 (I): 2.543 0.196 -0.713 -0.904 0.153 0.734 RESID 452 (C): 1.641 -0.110 0.461 0.961 -0.304 0.250 RESID 453 (R): 5.638 -0.015 -1.703 0.493 0.310 1.505 RESID 454 (R): 0.708 -0.047 -2.001 -0.580 0.453 0.422 RESID 455 (E): -7.987 -0.135 1.257 -1.238 1.297 -0.888 RESID 456 (L): -1.808 -0.049 ----- -0.704 1.855 -0.575 RESID 457 (P): ----- 0.107 ----- 0.385 0.274 ----- RESID 458 (F): 1.538 ----- ----- -3.588 -0.919 0.199 RESID 459 (T): ----- -0.057 0.465 -0.467 -0.334 ----- RESID 460 (K): -1.602 0.093 -1.044 -0.742 0.072 -0.228 RESID 461 (S): -1.823 -0.187 0.932 0.076 1.932 0.462 RESID 462 (A): -0.472 0.113 -1.388 0.267 0.330 -0.209 RESID 463 (H): 0.059 0.011 -0.256 -0.004 0.718 0.518 RESID 464 (L): 1.334 0.020 -0.362 -0.709 -0.662 0.067 RESID 465 (T): 3.123 -0.415 -0.956 -1.351 -2.036 0.092 RESID 466 (N): -1.529 0.067 ----- -1.749 1.949 -0.005 RESID 467 (P): ----- -0.288 -0.486 0.297 0.606 ----- RESID 468 (W): -3.139 0.555 -0.673 -1.354 0.394 -0.850 RESID 469 (N): 3.134 0.367 0.288 -0.667 -2.674 0.500 RESID 470 (E): -5.185 -0.397 -1.616 0.525 -1.708 -0.078 RESID 471 (H): -5.896 -1.058 -0.003 1.036 -0.105 -0.285 RESID 472 (K): -0.293 -0.025 ----- 0.626 -0.685 -0.417 RESID 473 (P): ----- 0.135 ----- 0.255 0.319 ----- RESID 474 (V): 1.214 0.138 -4.292 -0.819 0.554 0.076 RESID 475 (K): -3.584 -0.734 -1.661 -0.090 -3.623 -0.811 RESID 476 (I): 1.479 -0.270 -1.008 0.133 -0.879 0.608 RESID 477 (G): 5.900 ----- -1.601 1.313 ----- -0.728 RESID 478 (R): 3.555 -0.014 -1.476 -0.929 0.720 0.128 RESID 479 (D): 0.321 -0.485 0.525 2.359 3.457 0.771 RESID 480 (G): 8.518 ----- -0.050 -0.061 ----- 0.926 RESID 481 (Q): 2.146 -0.376 -0.380 0.732 -0.104 0.661 RESID 482 (E): 3.402 0.444 1.334 1.506 ----- 0.515 RESID 483 (I): -0.589 -0.172 -1.997 -0.185 -0.068 -0.021 RESID 484 (E): 5.113 -0.534 -3.782 1.449 -1.239 -1.856 RESID 485 (L): -2.330 -0.316 0.125 1.415 1.344 -2.356 RESID 486 (E): 6.509 -0.075 -0.614 1.066 -0.070 0.156 RESID 487 (C): 1.912 -0.167 -0.860 0.195 -1.839 0.385 RESID 488 (G): -0.129 ----- -0.319 -0.479 ----- 0.675 RESID 489 (T): 0.631 -0.382 -1.366 0.938 0.010 0.442 RESID 490 (Q): -2.481 -0.291 0.403 -0.149 0.048 0.303 RESID 491 (L): 1.214 -0.228 -0.344 0.515 0.436 0.891 RESID 492 (C): -2.001 -0.174 0.930 1.789 1.149 0.322 RESID 493 (L): 1.457 -0.163 -0.281 0.295 -0.581 0.551 RESID 494 (L): 3.079 -0.294 1.129 1.099 1.547 0.336 RESID 495 (F): -3.839 -0.254 ----- 0.641 -0.258 -0.283 RESID 496 (P): ----- -0.031 ----- -0.618 -1.099 ----- RESID 497 (P): ----- -0.102 0.483 -0.219 -0.549 ----- RESID 498 (D): 2.666 -0.030 -0.714 1.382 2.310 -0.116 RESID 499 (E): 0.679 0.144 -1.972 -2.142 1.501 -0.246 RESID 500 (S): 2.180 0.020 -1.402 -2.023 0.929 0.307 RESID 501 (I): 0.460 0.305 -1.824 -1.596 0.808 0.369 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 139 Average Difference: -0.414 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 157 Average Difference: 0.082 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.280 ppm Count: 124 Average Difference: 0.237 +/- 1.263 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 153 Average Difference: 0.063 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 141 Average Difference: -0.112 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 139 Average Difference: -0.116 +/- 0.678 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 3.851 0.434 RESID 348 (T): CA 62.540 62.540 63.614 -1.074 RESID 348 (T): CB 69.602 69.602 68.510 1.093 RESID 350 (K): HA 4.170 4.170 4.196 -0.026 RESID 350 (K): CA 58.474 58.474 58.431 0.043 RESID 350 (K): CB 32.279 32.279 32.023 0.256 RESID 351 (L): N 120.213 120.213 122.673 -2.460 RESID 351 (L): HA 4.100 4.100 4.198 -0.098 RESID 351 (L): C 177.903 177.903 178.115 -0.212 RESID 351 (L): CA 57.512 57.512 57.634 -0.122 RESID 351 (L): CB 41.589 41.589 41.363 0.226 RESID 351 (L): H 8.024 8.024 8.483 -0.459 RESID 352 (K): N 116.917 116.917 119.103 -2.186 RESID 352 (K): HA 3.787 3.787 3.991 -0.204 RESID 352 (K): C 179.038 179.038 178.759 0.279 RESID 352 (K): CA 59.975 59.975 58.889 1.086 RESID 352 (K): CB 31.965 31.965 31.577 0.388 RESID 352 (K): H 8.058 8.058 7.741 0.317 RESID 353 (S): N 112.249 112.249 113.900 -1.651 RESID 353 (S): HA 4.260 4.260 4.225 0.035 RESID 353 (S): C 176.897 176.897 176.657 0.240 RESID 353 (S): CA 61.161 61.161 61.186 -0.025 RESID 353 (S): CB 63.077 63.077 62.826 0.251 RESID 353 (S): H 7.844 7.844 7.639 0.205 RESID 354 (V): N 119.186 119.186 118.793 0.393 RESID 354 (V): HA 4.017 4.017 3.941 0.076 RESID 354 (V): C 176.094 176.094 176.675 -0.581 RESID 354 (V): CA 63.999 63.999 65.465 -1.466 RESID 354 (V): CB 31.878 31.878 31.795 0.083 RESID 354 (V): H 7.685 7.685 8.072 -0.387 RESID 355 (L): N 115.840 115.840 118.083 -2.243 RESID 355 (L): HA 4.037 4.037 4.256 -0.219 RESID 355 (L): C 177.550 177.550 178.436 -0.886 RESID 355 (L): CA 54.949 54.949 56.850 -1.901 RESID 355 (L): CB 41.746 41.746 40.796 0.950 RESID 355 (L): H 7.422 7.422 7.279 0.143 RESID 356 (Q): N 119.443 119.443 115.299 4.144 RESID 356 (Q): HA 3.962 3.962 4.209 -0.247 RESID 356 (Q): C 175.804 175.804 176.993 -1.189 RESID 356 (Q): CA 57.267 57.267 57.620 -0.353 RESID 356 (Q): CB 28.681 28.681 29.089 -0.408 RESID 356 (Q): H 7.068 7.068 7.629 -0.561 RESID 357 (D): N 121.863 121.863 117.454 4.409 RESID 357 (D): HA 4.309 4.309 4.819 -0.510 RESID 357 (D): C 173.997 173.997 175.032 -1.035 RESID 357 (D): CA 55.237 55.237 54.167 1.070 RESID 357 (D): CB 40.328 40.328 43.542 -3.214 RESID 357 (D): H 9.042 9.042 7.859 1.183 RESID 358 (A): N 119.763 119.763 123.825 -4.062 RESID 358 (A): HA 4.611 4.611 4.558 0.053 RESID 358 (A): C 177.500 177.500 176.084 1.416 RESID 358 (A): CA 51.476 51.476 51.864 -0.388 RESID 358 (A): CB 20.108 20.108 19.761 0.347 RESID 358 (A): H 6.955 6.955 8.149 -1.194 RESID 359 (R): N 114.874 114.874 119.279 -4.405 RESID 359 (R): HA 4.623 4.623 4.621 0.002 RESID 359 (R): C 174.269 174.269 175.353 -1.084 RESID 359 (R): CA 54.279 54.279 55.269 -0.990 RESID 359 (R): CB 33.639 33.639 32.085 1.554 RESID 359 (R): H 7.749 7.749 8.292 -0.543 RESID 360 (F): N 119.607 119.607 121.017 -1.410 RESID 360 (F): HA 5.268 5.268 5.391 -0.123 RESID 360 (F): C 174.957 174.957 175.345 -0.388 RESID 360 (F): CA 56.423 56.423 56.809 -0.387 RESID 360 (F): CB 43.358 43.358 41.409 1.949 RESID 360 (F): H 8.975 8.975 8.127 0.848 RESID 361 (F): N 119.346 119.346 120.094 -0.748 RESID 361 (F): HA 4.929 4.929 5.216 -0.287 RESID 361 (F): C 173.329 173.329 174.376 -1.047 RESID 361 (F): CA 56.478 56.478 56.570 -0.092 RESID 361 (F): CB 42.471 42.471 43.131 -0.660 RESID 361 (F): H 9.111 9.111 9.446 -0.335 RESID 362 (L): N 125.607 125.607 125.745 -0.138 RESID 362 (L): HA 4.604 4.604 4.667 -0.063 RESID 362 (L): C 174.016 174.016 174.699 -0.683 RESID 362 (L): CA 54.128 54.128 55.039 -0.912 RESID 362 (L): CB 44.265 44.265 43.059 1.206 RESID 362 (L): H 9.005 9.005 9.251 -0.246 RESID 363 (I): N 129.378 129.378 128.279 1.099 RESID 363 (I): HA 4.538 4.538 5.251 -0.713 RESID 363 (I): C 175.051 175.051 175.278 -0.227 RESID 363 (I): CA 55.741 55.741 57.711 -1.970 RESID 363 (I): CB 37.090 37.090 39.716 -2.626 RESID 363 (I): H 8.980 8.980 8.954 0.026 RESID 364 (K): N 125.419 125.419 125.073 0.346 RESID 364 (K): HA 5.481 5.481 5.317 0.164 RESID 364 (K): C 173.706 173.706 175.572 -1.866 RESID 364 (K): CA 50.279 50.279 53.425 -3.146 RESID 364 (K): CB 31.234 31.234 36.402 -5.168 RESID 364 (K): H 9.255 9.255 8.556 0.699 RESID 365 (S): N 105.270 105.270 113.830 -8.560 RESID 365 (S): HA 3.830 3.830 4.816 -0.986 RESID 365 (S): C 176.937 176.937 173.522 3.415 RESID 365 (S): CA 53.266 53.266 57.037 -3.771 RESID 365 (S): CB 66.038 66.038 65.575 0.464 RESID 365 (S): H 6.465 6.465 8.273 -1.808 RESID 366 (N): N 127.222 127.222 121.977 5.245 RESID 366 (N): HA 4.750 4.750 4.785 -0.035 RESID 366 (N): CA 54.382 54.382 53.422 0.960 RESID 366 (N): CB 38.115 38.115 39.311 -1.196 RESID 366 (N): H 10.060 10.060 9.115 0.945 RESID 367 (N): N 112.125 112.125 114.277 -2.152 RESID 367 (N): HA 5.078 5.078 4.812 0.266 RESID 367 (N): CA 51.938 51.938 52.103 -0.165 RESID 367 (N): CB 41.274 41.274 39.141 2.133 RESID 367 (N): H 8.180 8.180 7.709 0.471 RESID 368 (H): HA 4.333 4.333 4.536 -0.203 RESID 368 (H): C 178.715 178.715 177.149 1.566 RESID 368 (H): CA 59.472 59.472 59.460 0.012 RESID 368 (H): CB 31.436 31.436 29.850 1.586 RESID 369 (E): N 124.076 124.076 120.823 3.253 RESID 369 (E): HA 4.074 4.074 4.197 -0.123 RESID 369 (E): C 180.139 180.139 179.116 1.023 RESID 369 (E): CA 61.829 61.829 59.189 2.640 RESID 369 (E): CB 28.763 28.763 29.029 -0.266 RESID 369 (E): H 10.248 10.248 8.139 2.109 RESID 370 (N): N 118.192 118.192 118.830 -0.638 RESID 370 (N): HA 5.215 5.215 4.876 0.339 RESID 370 (N): C 178.685 178.685 177.912 0.773 RESID 370 (N): CA 55.950 55.950 57.199 -1.249 RESID 370 (N): CB 37.157 37.157 38.761 -1.604 RESID 370 (N): H 9.055 9.055 9.295 -0.240 RESID 371 (V): N 121.762 121.762 119.929 1.833 RESID 371 (V): HA 3.969 3.969 3.877 0.092 RESID 371 (V): C 177.322 177.322 177.496 -0.174 RESID 371 (V): CA 66.705 66.705 66.375 0.330 RESID 371 (V): CB 30.971 30.971 31.190 -0.219 RESID 371 (V): H 7.195 7.195 7.889 -0.694 RESID 372 (S): N 117.428 117.428 115.897 1.531 RESID 372 (S): HA 4.056 4.056 4.146 -0.090 RESID 372 (S): C 177.806 177.806 177.078 0.728 RESID 372 (S): CA 62.119 62.119 61.575 0.543 RESID 372 (S): CB 62.027 62.027 63.125 -1.098 RESID 372 (S): H 8.386 8.386 8.223 0.163 RESID 373 (L): N 125.046 125.046 122.368 2.678 RESID 373 (L): HA 4.207 4.207 4.142 0.065 RESID 373 (L): C 178.848 178.848 178.019 0.829 RESID 373 (L): CA 58.703 58.703 57.515 1.188 RESID 373 (L): CB 42.351 42.351 42.194 0.157 RESID 373 (L): H 8.475 8.475 8.404 0.071 RESID 374 (A): N 123.286 123.286 121.190 2.096 RESID 374 (A): HA 4.816 4.816 4.597 0.219 RESID 374 (A): C 183.318 183.318 179.698 3.620 RESID 374 (A): CA 56.193 56.193 55.303 0.890 RESID 374 (A): CB 21.213 21.213 19.396 1.817 RESID 374 (A): H 8.740 8.740 8.072 0.668 RESID 375 (K): N 120.307 120.307 116.861 3.446 RESID 375 (K): HA 3.166 3.166 3.584 -0.418 RESID 375 (K): C 177.408 177.408 177.867 -0.459 RESID 375 (K): CA 59.449 59.449 58.308 1.141 RESID 375 (K): CB 32.737 32.737 31.385 1.352 RESID 375 (K): H 8.393 8.393 7.731 0.662 RESID 376 (A): N 121.591 121.591 120.380 1.211 RESID 376 (A): HA 4.259 4.259 4.169 0.090 RESID 376 (A): C 180.136 180.136 179.018 1.118 RESID 376 (A): CA 54.240 54.240 54.078 0.162 RESID 376 (A): CB 19.323 19.323 18.671 0.652 RESID 376 (A): H 7.691 7.691 7.566 0.125 RESID 377 (K): N 113.573 113.573 115.464 -1.891 RESID 377 (K): HA 4.497 4.497 4.481 0.016 RESID 377 (K): C 177.469 177.469 177.450 0.019 RESID 377 (K): CA 55.804 55.804 55.311 0.493 RESID 377 (K): CB 34.569 34.569 33.963 0.606 RESID 377 (K): H 8.661 8.661 7.566 1.095 RESID 378 (G): N 110.593 110.593 108.804 1.789 RESID 378 (G): C 174.883 174.883 173.235 1.648 RESID 378 (G): CA 48.078 48.078 46.189 1.889 RESID 378 (G): H 8.507 8.507 8.623 -0.116 RESID 379 (V): N 109.376 109.376 111.930 -2.554 RESID 379 (V): HA 5.845 5.845 5.573 0.272 RESID 379 (V): C 174.006 174.006 173.731 0.275 RESID 379 (V): CA 57.896 57.896 59.713 -1.817 RESID 379 (V): CB 37.372 37.372 35.322 2.050 RESID 379 (V): H 7.177 7.177 7.777 -0.600 RESID 380 (W): N 114.912 114.912 120.875 -5.963 RESID 380 (W): HA 5.597 5.597 5.241 0.356 RESID 380 (W): C 173.146 173.146 173.104 0.042 RESID 380 (W): CA 56.650 56.650 56.482 0.168 RESID 380 (W): CB 34.891 34.891 33.959 0.932 RESID 380 (W): H 8.967 8.967 8.906 0.061 RESID 381 (S): N 121.164 121.164 116.353 4.811 RESID 381 (S): C 169.071 169.071 171.867 -2.796 RESID 381 (S): CA 58.171 58.171 56.572 1.599 RESID 381 (S): CB 67.410 67.410 64.064 3.346 RESID 381 (S): H 5.088 5.088 6.515 -1.427 RESID 382 (T): N 118.263 118.263 116.581 1.682 RESID 382 (T): HA 4.808 4.808 4.178 0.630 RESID 382 (T): CA 58.014 58.014 60.093 -2.079 RESID 382 (T): CB 70.265 70.265 70.303 -0.038 RESID 382 (T): H 9.358 9.358 8.277 1.081 RESID 383 (L): N 122.995 122.995 121.299 1.696 RESID 383 (L): HA 4.646 4.646 4.615 0.031 RESID 383 (L): CA 53.693 53.693 54.318 -0.625 RESID 383 (L): CB 40.472 40.472 41.034 -0.562 RESID 383 (L): H 7.922 7.922 8.757 -0.835 RESID 384 (P): HA 4.412 4.412 4.284 0.128 RESID 384 (P): C 179.424 179.424 178.639 0.785 RESID 384 (P): CA 66.970 66.970 65.269 1.701 RESID 384 (P): CB 32.528 32.528 31.828 0.701 RESID 385 (V): N 117.084 117.084 118.867 -1.783 RESID 385 (V): HA 3.764 3.764 3.900 -0.136 RESID 385 (V): C 178.457 178.457 177.208 1.249 RESID 385 (V): CA 66.430 66.430 64.946 1.484 RESID 385 (V): CB 31.373 31.373 31.982 -0.609 RESID 385 (V): H 8.428 8.428 8.125 0.303 RESID 386 (N): N 119.648 119.648 118.488 1.160 RESID 386 (N): HA 4.633 4.633 4.584 0.049 RESID 386 (N): C 176.591 176.591 177.618 -1.027 RESID 386 (N): CA 54.530 54.530 55.614 -1.084 RESID 386 (N): CB 37.895 37.895 38.200 -0.305 RESID 386 (N): H 7.325 7.325 7.890 -0.565 RESID 387 (E): N 125.658 125.658 120.477 5.181 RESID 387 (E): HA 3.854 3.854 4.081 -0.227 RESID 387 (E): C 177.917 177.917 178.386 -0.469 RESID 387 (E): CA 59.232 59.232 59.680 -0.448 RESID 387 (E): CB 29.608 29.608 29.409 0.199 RESID 387 (E): H 8.986 8.986 8.663 0.323 RESID 388 (K): N 116.892 116.892 119.964 -3.072 RESID 388 (K): HA 4.156 4.156 4.044 0.112 RESID 388 (K): C 178.772 178.772 178.666 0.106 RESID 388 (K): CA 59.415 59.415 59.455 -0.040 RESID 388 (K): CB 32.312 32.312 32.371 -0.059 RESID 388 (K): H 7.490 7.490 7.693 -0.203 RESID 389 (K): N 118.355 118.355 119.538 -1.183 RESID 389 (K): HA 4.004 4.004 4.063 -0.059 RESID 389 (K): C 179.471 179.471 179.213 0.258 RESID 389 (K): CA 59.629 59.629 59.369 0.260 RESID 389 (K): CB 32.627 32.627 32.441 0.186 RESID 389 (K): H 7.202 7.202 7.439 -0.237 RESID 390 (L): N 120.598 120.598 119.698 0.900 RESID 390 (L): HA 3.529 3.529 3.452 0.077 RESID 390 (L): C 178.770 178.770 178.828 -0.058 RESID 390 (L): CA 57.752 57.752 57.266 0.486 RESID 390 (L): CB 41.326 41.326 41.274 0.052 RESID 390 (L): H 8.476 8.476 8.003 0.473 RESID 391 (N): N 118.795 118.795 118.216 0.579 RESID 391 (N): HA 4.760 4.760 4.491 0.269 RESID 391 (N): C 178.298 178.298 178.029 0.269 RESID 391 (N): CA 56.637 56.637 55.927 0.710 RESID 391 (N): CB 37.921 37.921 38.397 -0.476 RESID 391 (N): H 8.327 8.327 8.060 0.267 RESID 392 (L): N 118.602 118.602 120.387 -1.785 RESID 392 (L): HA 4.065 4.065 4.151 -0.086 RESID 392 (L): CA 57.821 57.821 57.606 0.215 RESID 392 (L): CB 41.588 41.588 41.687 -0.099 RESID 392 (L): H 7.827 7.827 8.196 -0.369 RESID 393 (A): N 122.947 122.947 121.552 1.395 RESID 393 (A): HA 4.077 4.077 4.079 -0.002 RESID 393 (A): C 178.807 178.807 178.970 -0.163 RESID 393 (A): CA 55.075 55.075 54.726 0.349 RESID 393 (A): CB 18.344 18.344 18.285 0.059 RESID 393 (A): H 8.175 8.175 8.019 0.156 RESID 394 (F): N 118.422 118.422 118.017 0.405 RESID 394 (F): HA 3.943 3.943 4.128 -0.185 RESID 394 (F): C 177.226 177.226 176.299 0.927 RESID 394 (F): CA 61.467 61.467 60.824 0.643 RESID 394 (F): CB 38.916 38.916 39.167 -0.251 RESID 394 (F): H 8.874 8.874 7.575 1.299 RESID 395 (R): N 112.973 112.973 115.981 -3.008 RESID 395 (R): HA 4.084 4.084 4.115 -0.031 RESID 395 (R): C 176.872 176.872 177.223 -0.351 RESID 395 (R): CA 57.090 57.090 56.797 0.293 RESID 395 (R): CB 31.083 31.083 30.097 0.986 RESID 395 (R): H 7.380 7.380 7.647 -0.267 RESID 396 (S): N 112.074 112.074 114.632 -2.558 RESID 396 (S): HA 4.538 4.538 4.436 0.102 RESID 396 (S): C 173.255 173.255 173.213 0.042 RESID 396 (S): CA 58.687 58.687 59.695 -1.008 RESID 396 (S): CB 64.967 64.967 63.982 0.985 RESID 396 (S): H 7.595 7.595 7.705 -0.110 RESID 397 (A): N 124.284 124.284 120.770 3.514 RESID 397 (A): HA 4.649 4.649 4.582 0.067 RESID 397 (A): C 177.289 177.289 175.902 1.387 RESID 397 (A): CA 50.968 50.968 50.891 0.077 RESID 397 (A): CB 21.302 21.302 20.872 0.430 RESID 397 (A): H 7.836 7.836 7.188 0.648 RESID 398 (R): N 121.621 121.621 119.849 1.772 RESID 398 (R): HA 3.941 3.941 4.027 -0.086 RESID 398 (R): C 176.848 176.848 175.244 1.604 RESID 398 (R): CA 58.279 58.279 58.427 -0.148 RESID 398 (R): CB 30.377 30.377 30.879 -0.502 RESID 398 (R): H 8.762 8.762 8.716 0.046 RESID 399 (S): N 109.404 109.404 109.159 0.245 RESID 399 (S): HA 4.589 4.589 4.612 -0.023 RESID 399 (S): C 171.564 171.564 172.047 -0.483 RESID 399 (S): CA 57.202 57.202 58.477 -1.275 RESID 399 (S): CB 66.275 66.275 66.785 -0.510 RESID 399 (S): H 7.012 7.012 7.772 -0.760 RESID 400 (V): N 126.207 126.207 121.516 4.691 RESID 400 (V): HA 4.497 4.497 4.913 -0.416 RESID 400 (V): C 173.507 173.507 174.654 -1.147 RESID 400 (V): CA 61.262 61.262 61.463 -0.201 RESID 400 (V): CB 32.847 32.847 34.646 -1.799 RESID 400 (V): H 9.136 9.136 8.861 0.275 RESID 401 (I): N 128.834 128.834 125.903 2.931 RESID 401 (I): C 173.823 173.823 174.648 -0.825 RESID 401 (I): CA 57.194 57.194 58.847 -1.653 RESID 401 (I): CB 36.857 36.857 39.398 -2.541 RESID 401 (I): H 9.189 9.189 9.085 0.104 RESID 402 (L): N 126.903 126.903 127.608 -0.705 RESID 402 (L): HA 4.837 4.837 4.770 0.067 RESID 402 (L): CA 52.450 52.450 53.997 -1.547 RESID 402 (L): CB 42.632 42.632 42.175 0.457 RESID 402 (L): H 9.174 9.174 9.190 -0.016 RESID 403 (I): N 124.568 124.568 123.052 1.516 RESID 403 (I): HA 4.509 4.509 4.640 -0.131 RESID 403 (I): C 174.651 174.651 175.355 -0.704 RESID 403 (I): CA 60.833 60.833 60.412 0.421 RESID 403 (I): CB 38.998 38.998 38.564 0.434 RESID 403 (I): H 8.860 8.860 9.069 -0.209 RESID 404 (F): N 125.452 125.452 128.290 -2.838 RESID 404 (F): C 178.143 178.143 175.665 2.478 RESID 404 (F): CA 58.793 58.793 58.402 0.391 RESID 404 (F): CB 42.522 42.522 40.235 2.287 RESID 404 (F): H 8.640 8.640 9.382 -0.742 RESID 405 (S): N 114.931 114.931 115.040 -0.109 RESID 405 (S): HA 5.702 5.702 5.130 0.572 RESID 405 (S): C 174.559 174.559 172.840 1.719 RESID 405 (S): CA 56.143 56.143 57.593 -1.450 RESID 405 (S): CB 63.617 63.617 66.203 -2.586 RESID 405 (S): H 9.301 9.301 8.206 1.095 RESID 406 (V): N 131.645 131.645 122.185 9.460 RESID 406 (V): HA 3.967 3.967 4.763 -0.796 RESID 406 (V): C 177.547 177.547 176.499 1.048 RESID 406 (V): CA 62.888 62.888 60.841 2.047 RESID 406 (V): CB 31.933 31.933 33.614 -1.681 RESID 406 (V): H 9.535 9.535 8.155 1.380 RESID 407 (R): N 131.551 131.551 127.113 4.438 RESID 407 (R): HA 4.298 4.298 4.021 0.277 RESID 407 (R): C 175.157 175.157 177.770 -2.613 RESID 407 (R): CA 58.080 58.080 60.102 -2.022 RESID 407 (R): CB 31.978 31.978 30.414 1.564 RESID 407 (R): H 9.415 9.415 8.671 0.744 RESID 408 (E): N 119.693 119.693 116.419 3.274 RESID 408 (E): HA 4.151 4.151 4.263 -0.112 RESID 408 (E): C 176.444 176.444 177.134 -0.690 RESID 408 (E): CA 59.505 59.505 57.773 1.732 RESID 408 (E): CB 27.638 27.638 29.566 -1.928 RESID 408 (E): H 8.602 8.602 8.285 0.317 RESID 409 (S): N 113.912 113.912 114.556 -0.644 RESID 409 (S): HA 4.358 4.358 4.567 -0.209 RESID 409 (S): C 176.433 176.433 175.744 0.689 RESID 409 (S): CA 59.850 59.850 58.346 1.504 RESID 409 (S): CB 64.913 64.913 64.187 0.726 RESID 409 (S): H 8.158 8.158 7.549 0.609 RESID 410 (G): N 112.529 112.529 109.577 2.952 RESID 410 (G): C 172.734 172.734 173.553 -0.819 RESID 410 (G): CA 46.154 46.154 45.781 0.374 RESID 410 (G): H 9.218 9.218 8.432 0.786 RESID 411 (K): N 116.618 116.618 121.094 -4.476 RESID 411 (K): HA 4.114 4.114 4.451 -0.337 RESID 411 (K): C 174.117 174.117 176.460 -2.343 RESID 411 (K): CA 54.380 54.380 55.700 -1.320 RESID 411 (K): CB 38.631 38.631 34.084 4.547 RESID 411 (K): H 6.855 6.855 7.151 -0.296 RESID 412 (F): N 116.720 116.720 123.745 -7.025 RESID 412 (F): HA 5.437 5.437 5.031 0.406 RESID 412 (F): C 177.851 177.851 176.943 0.908 RESID 412 (F): CA 56.781 56.781 58.268 -1.487 RESID 412 (F): CB 42.335 42.335 38.972 3.363 RESID 412 (F): H 8.632 8.632 8.636 -0.004 RESID 413 (Q): N 120.952 120.952 122.712 -1.760 RESID 413 (Q): HA 4.470 4.470 4.663 -0.193 RESID 413 (Q): C 173.679 173.679 176.244 -2.565 RESID 413 (Q): CA 58.552 58.552 55.991 2.561 RESID 413 (Q): CB 28.877 28.877 30.180 -1.303 RESID 413 (Q): H 8.707 8.707 9.270 -0.563 RESID 414 (G): N 102.673 102.673 105.611 -2.938 RESID 414 (G): C 172.030 172.030 171.753 0.277 RESID 414 (G): CA 44.474 44.474 45.595 -1.121 RESID 414 (G): H 7.359 7.359 7.868 -0.509 RESID 415 (F): N 112.044 112.044 115.446 -3.402 RESID 415 (F): HA 5.826 5.826 5.823 0.003 RESID 415 (F): C 173.285 173.285 172.637 0.648 RESID 415 (F): CA 56.479 56.479 54.893 1.586 RESID 415 (F): CB 42.376 42.376 42.319 0.057 RESID 415 (F): H 9.036 9.036 7.598 1.438 RESID 416 (A): N 123.879 123.879 120.638 3.241 RESID 416 (A): HA 4.641 4.641 4.645 -0.004 RESID 416 (A): C 173.540 173.540 174.872 -1.332 RESID 416 (A): CA 50.050 50.050 50.725 -0.675 RESID 416 (A): CB 24.314 24.314 22.115 2.199 RESID 416 (A): H 9.242 9.242 8.938 0.304 RESID 417 (R): N 121.136 121.136 122.141 -1.005 RESID 417 (R): HA 5.186 5.186 4.985 0.201 RESID 417 (R): C 175.969 175.969 175.584 0.385 RESID 417 (R): CA 53.824 53.824 54.730 -0.906 RESID 417 (R): CB 33.132 33.132 32.505 0.627 RESID 417 (R): H 8.884 8.884 8.609 0.275 RESID 418 (L): N 128.327 128.327 127.389 0.938 RESID 418 (L): HA 4.303 4.303 4.199 0.104 RESID 418 (L): C 176.662 176.662 175.551 1.111 RESID 418 (L): CA 56.045 56.045 55.490 0.555 RESID 418 (L): CB 44.154 44.154 41.719 2.435 RESID 418 (L): H 8.977 8.977 8.603 0.374 RESID 419 (S): N 120.522 120.522 121.875 -1.353 RESID 419 (S): HA 4.985 4.985 4.506 0.479 RESID 419 (S): C 173.808 173.808 174.630 -0.822 RESID 419 (S): CA 57.791 57.791 59.504 -1.713 RESID 419 (S): CB 64.487 64.487 63.958 0.529 RESID 419 (S): H 9.082 9.082 8.842 0.240 RESID 420 (S): N 117.374 117.374 113.529 3.845 RESID 420 (S): HA 4.073 4.073 4.252 -0.179 RESID 420 (S): C 170.592 170.592 172.389 -1.797 RESID 420 (S): CA 57.619 57.619 56.725 0.894 RESID 420 (S): CB 67.048 67.048 64.138 2.910 RESID 420 (S): H 7.646 7.646 7.437 0.209 RESID 421 (E): N 113.100 113.100 119.955 -6.855 RESID 421 (E): HA 4.475 4.475 4.279 0.196 RESID 421 (E): C 178.184 178.184 177.013 1.171 RESID 421 (E): CA 55.489 55.489 55.613 -0.124 RESID 421 (E): CB 31.745 31.745 30.688 1.057 RESID 421 (E): H 7.531 7.531 8.274 -0.743 RESID 422 (S): N 120.216 120.216 115.579 4.637 RESID 422 (S): HA 3.321 3.321 4.563 -1.242 RESID 422 (S): C 174.399 174.399 174.198 0.201 RESID 422 (S): CA 57.971 57.971 59.956 -1.985 RESID 422 (S): CB 61.833 61.833 63.781 -1.948 RESID 422 (S): H 9.304 9.304 8.414 0.890 RESID 423 (H): N 118.768 118.768 121.453 -2.685 RESID 423 (H): HA 4.825 4.825 4.693 0.132 RESID 423 (H): CA 55.067 55.067 55.780 -0.713 RESID 423 (H): CB 32.920 32.920 33.319 -0.399 RESID 423 (H): H 8.196 8.196 8.052 0.144 RESID 424 (H): CA 57.006 57.006 55.098 1.908 RESID 424 (H): CB 32.071 32.071 31.031 1.040 RESID 425 (G): N 109.164 109.164 107.786 1.378 RESID 425 (G): CA 45.859 45.859 44.826 1.033 RESID 425 (G): H 8.445 8.445 6.465 1.980 RESID 426 (G): N 108.287 108.287 107.411 0.876 RESID 426 (G): CA 44.023 44.023 44.514 -0.491 RESID 426 (G): H 8.280 8.280 7.409 0.871 RESID 427 (S): N 117.704 117.704 117.113 0.591 RESID 427 (S): HA 4.524 4.524 4.622 -0.098 RESID 427 (S): CA 56.885 56.885 57.398 -0.513 RESID 427 (S): CB 62.560 62.560 63.319 -0.759 RESID 427 (S): H 8.323 8.323 8.362 -0.039 RESID 428 (P): HA 4.176 4.176 4.449 -0.273 RESID 428 (P): CA 62.935 62.935 62.431 0.504 RESID 428 (P): CB 31.980 31.980 32.238 -0.258 RESID 429 (I): N 122.475 122.475 119.238 3.237 RESID 429 (I): HA 3.589 3.589 3.929 -0.340 RESID 429 (I): CA 58.257 58.257 60.516 -2.259 RESID 429 (I): CB 36.834 36.834 37.616 -0.782 RESID 429 (I): H 7.971 7.971 8.082 -0.111 RESID 430 (H): N 127.083 127.083 124.154 2.929 RESID 430 (H): HA 4.561 4.561 4.386 0.175 RESID 430 (H): C 174.520 174.520 173.923 0.597 RESID 430 (H): CA 54.317 54.317 55.508 -1.191 RESID 430 (H): CB 27.572 27.572 27.465 0.107 RESID 430 (H): H 8.331 8.331 8.450 -0.118 RESID 431 (W): N 121.510 121.510 123.069 -1.559 RESID 431 (W): HA 4.429 4.429 4.554 -0.125 RESID 431 (W): C 176.822 176.822 176.499 0.323 RESID 431 (W): CA 56.409 56.409 56.758 -0.348 RESID 431 (W): CB 31.328 31.328 29.850 1.478 RESID 431 (W): H 7.281 7.281 7.551 -0.270 RESID 432 (V): N 125.558 125.558 123.334 2.224 RESID 432 (V): HA 3.986 3.986 4.104 -0.118 RESID 432 (V): C 176.994 176.994 175.779 1.215 RESID 432 (V): CA 63.019 63.019 62.299 0.720 RESID 432 (V): CB 31.058 31.058 32.158 -1.100 RESID 432 (V): H 10.111 10.111 8.443 1.668 RESID 433 (L): N 131.040 131.040 130.357 0.683 RESID 433 (L): HA 4.454 4.454 4.553 -0.099 RESID 433 (L): CA 52.182 52.182 52.842 -0.659 RESID 433 (L): CB 41.421 41.421 41.072 0.349 RESID 433 (L): H 8.648 8.648 8.335 0.313 RESID 434 (P): HA 4.465 4.465 4.433 0.032 RESID 434 (P): C 175.318 175.318 176.092 -0.774 RESID 434 (P): CA 61.780 61.780 62.505 -0.725 RESID 434 (P): CB 32.495 32.495 32.224 0.271 RESID 435 (A): N 124.253 124.253 123.846 0.407 RESID 435 (A): HA 4.101 4.101 4.274 -0.173 RESID 435 (A): CA 53.801 53.801 53.342 0.459 RESID 435 (A): CB 17.937 17.937 19.290 -1.353 RESID 435 (A): H 8.430 8.430 8.142 0.288 RESID 436 (G): N 110.835 110.835 109.370 1.465 RESID 436 (G): C 173.989 173.989 174.778 -0.789 RESID 436 (G): CA 45.132 45.132 45.481 -0.349 RESID 436 (G): H 8.651 8.651 8.542 0.109 RESID 437 (M): N 120.075 120.075 118.510 1.565 RESID 437 (M): HA 4.631 4.631 4.723 -0.092 RESID 437 (M): C 174.776 174.776 174.551 0.225 RESID 437 (M): CA 55.293 55.293 54.631 0.662 RESID 437 (M): CB 34.209 34.209 35.238 -1.029 RESID 437 (M): H 7.912 7.912 7.430 0.482 RESID 438 (S): N 116.658 116.658 115.438 1.220 RESID 438 (S): HA 4.639 4.639 4.693 -0.054 RESID 438 (S): CA 56.132 56.132 56.320 -0.188 RESID 438 (S): CB 65.401 65.401 65.681 -0.280 RESID 438 (S): H 7.761 7.761 8.430 -0.669 RESID 439 (A): N 124.466 124.466 125.990 -1.524 RESID 439 (A): HA 3.895 3.895 4.253 -0.358 RESID 439 (A): CA 54.959 54.959 54.265 0.694 RESID 439 (A): CB 17.885 17.885 18.722 -0.837 RESID 439 (A): H 8.866 8.866 8.899 -0.033 RESID 440 (K): HA 4.090 4.090 4.128 -0.038 RESID 440 (K): C 178.368 178.368 177.879 0.489 RESID 440 (K): CA 57.505 57.505 57.812 -0.307 RESID 440 (K): CB 31.982 31.982 31.658 0.324 RESID 441 (M): N 118.750 118.750 115.190 3.560 RESID 441 (M): HA 4.027 4.027 4.433 -0.406 RESID 441 (M): C 174.546 174.546 175.696 -1.150 RESID 441 (M): CA 57.821 57.821 57.090 0.731 RESID 441 (M): CB 32.662 32.662 33.359 -0.697 RESID 441 (M): H 7.576 7.576 7.573 0.003 RESID 442 (L): N 115.410 115.410 117.224 -1.814 RESID 442 (L): HA 4.370 4.370 4.494 -0.124 RESID 442 (L): C 176.962 176.962 177.680 -0.718 RESID 442 (L): CA 52.652 52.652 53.647 -0.995 RESID 442 (L): CB 41.981 41.981 44.008 -2.027 RESID 442 (L): H 6.724 6.724 7.534 -0.810 RESID 443 (G): N 105.176 105.176 103.948 1.228 RESID 443 (G): C 174.610 174.610 175.363 -0.753 RESID 443 (G): CA 46.079 46.079 45.137 0.942 RESID 443 (G): H 7.438 7.438 8.000 -0.562 RESID 444 (G): N 109.055 109.055 110.524 -1.469 RESID 444 (G): CA 44.137 44.137 43.952 0.185 RESID 444 (G): H 8.304 8.304 8.155 0.149 RESID 445 (V): N 125.230 125.230 123.245 1.985 RESID 445 (V): HA 4.364 4.364 4.114 0.250 RESID 445 (V): C 176.063 176.063 175.359 0.704 RESID 445 (V): CA 62.295 62.295 63.379 -1.084 RESID 445 (V): CB 33.835 33.835 32.108 1.727 RESID 445 (V): H 8.420 8.420 7.426 0.994 RESID 446 (F): N 128.288 128.288 124.004 4.284 RESID 446 (F): HA 4.186 4.186 5.057 -0.871 RESID 446 (F): C 175.552 175.552 174.881 0.671 RESID 446 (F): CA 57.493 57.493 54.127 3.366 RESID 446 (F): CB 40.854 40.854 41.552 -0.698 RESID 446 (F): H 9.746 9.746 8.361 1.385 RESID 447 (K): N 121.242 121.242 121.281 -0.039 RESID 447 (K): HA 4.824 4.824 4.681 0.143 RESID 447 (K): C 175.923 175.923 176.534 -0.611 RESID 447 (K): CA 55.854 55.854 55.757 0.097 RESID 447 (K): CB 32.844 32.844 32.543 0.301 RESID 447 (K): H 7.908 7.908 9.008 -1.100 RESID 448 (I): N 115.630 115.630 117.109 -1.479 RESID 448 (I): HA 4.969 4.969 5.207 -0.238 RESID 448 (I): C 173.097 173.097 174.481 -1.384 RESID 448 (I): CA 58.813 58.813 58.681 0.132 RESID 448 (I): CB 41.425 41.425 42.494 -1.069 RESID 448 (I): H 7.946 7.946 8.737 -0.791 RESID 449 (D): N 121.577 121.577 123.484 -1.907 RESID 449 (D): HA 4.996 4.996 4.977 0.019 RESID 449 (D): C 176.268 176.268 174.911 1.357 RESID 449 (D): CA 51.643 51.643 52.196 -0.553 RESID 449 (D): CB 42.446 42.446 42.611 -0.165 RESID 449 (D): H 8.754 8.754 8.612 0.142 RESID 450 (W): N 125.397 125.397 126.109 -0.712 RESID 450 (W): HA 3.676 3.676 4.478 -0.802 RESID 450 (W): CA 60.033 60.033 57.689 2.344 RESID 450 (W): CB 28.325 28.325 28.910 -0.585 RESID 450 (W): H 8.797 8.797 8.664 0.133 RESID 451 (I): N 124.531 124.531 124.049 0.482 RESID 451 (I): HA 4.010 4.010 3.856 0.154 RESID 451 (I): C 175.318 175.318 175.957 -0.639 RESID 451 (I): CA 60.491 60.491 61.296 -0.805 RESID 451 (I): CB 37.701 37.701 37.198 0.503 RESID 451 (I): H 8.273 8.273 7.688 0.585 RESID 452 (C): N 117.664 117.664 115.868 1.796 RESID 452 (C): HA 4.628 4.628 4.658 -0.030 RESID 452 (C): C 174.202 174.202 173.709 0.493 RESID 452 (C): CA 57.840 57.840 57.470 0.370 RESID 452 (C): CB 29.961 29.961 30.697 -0.736 RESID 452 (C): H 7.285 7.285 6.998 0.287 RESID 453 (R): N 128.982 128.982 124.279 4.703 RESID 453 (R): HA 4.416 4.416 4.302 0.114 RESID 453 (R): C 174.678 174.678 176.178 -1.500 RESID 453 (R): CA 55.640 55.640 55.468 0.172 RESID 453 (R): CB 30.220 30.220 29.935 0.285 RESID 453 (R): H 10.215 10.215 8.735 1.480 RESID 454 (R): N 120.916 120.916 120.276 0.640 RESID 454 (R): HA 4.356 4.356 4.374 -0.018 RESID 454 (R): C 173.386 173.386 175.623 -2.237 RESID 454 (R): CA 54.518 54.518 54.927 -0.409 RESID 454 (R): CB 31.606 31.606 31.076 0.530 RESID 454 (R): H 7.945 7.945 7.524 0.421 RESID 455 (E): N 112.822 112.822 120.948 -8.126 RESID 455 (E): HA 4.868 4.868 4.984 -0.116 RESID 455 (E): C 176.634 176.634 175.544 1.090 RESID 455 (E): CA 54.720 54.720 55.991 -1.271 RESID 455 (E): CB 32.356 32.356 31.093 1.263 RESID 455 (E): H 7.671 7.671 8.549 -0.878 RESID 456 (L): N 119.458 119.458 121.445 -1.987 RESID 456 (L): HA 4.853 4.853 4.913 -0.060 RESID 456 (L): CA 51.287 51.287 51.925 -0.638 RESID 456 (L): CB 46.628 46.628 44.841 1.787 RESID 456 (L): H 8.453 8.453 9.058 -0.605 RESID 457 (P): HA 4.530 4.530 4.418 0.112 RESID 457 (P): CA 62.479 62.479 62.071 0.409 RESID 457 (P): CB 32.473 32.473 32.222 0.251 RESID 458 (F): N 120.576 120.576 118.369 2.207 RESID 458 (F): CA 55.691 55.691 59.033 -3.342 RESID 458 (F): CB 36.917 36.917 37.596 -0.680 RESID 458 (F): H 8.320 8.320 8.120 0.200 RESID 459 (T): HA 4.079 4.079 4.163 -0.084 RESID 459 (T): C 177.026 177.026 176.660 0.366 RESID 459 (T): CA 64.501 64.501 64.567 -0.065 RESID 459 (T): CB 67.918 67.918 68.342 -0.424 RESID 460 (K): N 118.182 118.182 119.719 -1.537 RESID 460 (K): HA 4.454 4.454 4.330 0.124 RESID 460 (K): C 176.118 176.118 176.975 -0.857 RESID 460 (K): CA 56.535 56.535 57.642 -1.107 RESID 460 (K): CB 32.646 32.646 32.699 -0.053 RESID 460 (K): H 7.579 7.579 7.720 -0.141 RESID 461 (S): N 110.236 110.236 111.070 -0.834 RESID 461 (S): HA 4.188 4.188 4.731 -0.543 RESID 461 (S): C 175.657 175.657 175.679 -0.022 RESID 461 (S): CA 57.480 57.480 57.271 0.209 RESID 461 (S): CB 65.325 65.325 63.066 2.259 RESID 461 (S): H 7.909 7.909 7.790 0.119 RESID 462 (A): N 125.683 125.683 126.211 -0.528 RESID 462 (A): HA 4.195 4.195 4.138 0.057 RESID 462 (A): C 176.529 176.529 178.200 -1.671 RESID 462 (A): CA 55.042 55.042 54.489 0.553 RESID 462 (A): CB 19.050 19.050 18.795 0.255 RESID 462 (A): H 7.239 7.239 7.569 -0.330 RESID 463 (H): N 113.243 113.243 113.282 -0.039 RESID 463 (H): HA 4.528 4.528 4.533 -0.005 RESID 463 (H): C 175.092 175.092 175.571 -0.479 RESID 463 (H): CA 56.056 56.056 56.231 -0.175 RESID 463 (H): CB 29.834 29.834 29.408 0.426 RESID 463 (H): H 8.861 8.861 8.470 0.391 RESID 464 (L): N 122.985 122.985 121.890 1.095 RESID 464 (L): HA 4.412 4.412 4.315 0.097 RESID 464 (L): C 175.610 175.610 175.859 -0.249 RESID 464 (L): CA 53.847 53.847 54.207 -0.360 RESID 464 (L): CB 42.179 42.179 42.886 -0.707 RESID 464 (L): H 7.357 7.357 7.355 0.002 RESID 465 (T): N 114.363 114.363 111.247 3.116 RESID 465 (T): HA 4.320 4.320 4.577 -0.257 RESID 465 (T): C 172.534 172.534 172.699 -0.165 RESID 465 (T): CA 58.703 58.703 60.283 -1.580 RESID 465 (T): CB 70.248 70.248 71.676 -1.428 RESID 465 (T): H 8.111 8.111 7.995 0.116 RESID 466 (N): N 116.730 116.730 119.599 -2.869 RESID 466 (N): HA 5.118 5.118 5.074 0.043 RESID 466 (N): CA 48.289 48.289 49.344 -1.055 RESID 466 (N): CB 40.163 40.163 40.149 0.014 RESID 466 (N): H 8.156 8.156 8.109 0.047 RESID 467 (P): HA 3.151 3.151 3.639 -0.488 RESID 467 (P): C 175.904 175.904 176.309 -0.405 RESID 467 (P): CA 63.989 63.989 63.610 0.379 RESID 467 (P): CB 32.526 32.526 31.817 0.709 RESID 468 (W): N 114.797 114.797 118.754 -3.957 RESID 468 (W): HA 5.066 5.066 4.520 0.546 RESID 468 (W): C 174.991 174.991 175.531 -0.540 RESID 468 (W): CA 54.548 54.548 56.605 -2.057 RESID 468 (W): CB 27.724 27.724 27.679 0.045 RESID 468 (W): H 7.018 7.018 7.936 -0.918 RESID 469 (N): N 119.414 119.414 116.817 2.597 RESID 469 (N): HA 5.193 5.193 4.763 0.430 RESID 469 (N): C 174.466 174.466 175.621 -1.155 RESID 469 (N): CA 51.313 51.313 52.166 -0.853 RESID 469 (N): CB 37.523 37.523 40.483 -2.960 RESID 469 (N): H 7.746 7.746 7.291 0.455 RESID 470 (E): N 113.846 113.846 120.583 -6.737 RESID 470 (E): HA 3.829 3.829 4.242 -0.413 RESID 470 (E): C 174.775 174.775 175.833 -1.058 RESID 470 (E): CA 57.245 57.245 56.172 1.073 RESID 470 (E): CB 27.522 27.522 27.760 -0.238 RESID 470 (E): H 8.640 8.640 8.778 -0.138 RESID 471 (H): N 108.193 108.193 113.715 -5.522 RESID 471 (H): HA 3.229 3.229 4.244 -1.015 RESID 471 (H): C 174.348 174.348 174.493 -0.145 RESID 471 (H): CA 58.844 58.844 57.820 1.024 RESID 471 (H): CB 27.130 27.130 27.214 -0.084 RESID 471 (H): H 7.338 7.338 7.999 -0.661 RESID 472 (K): N 118.919 118.919 118.904 0.015 RESID 472 (K): HA 4.452 4.452 4.515 -0.063 RESID 472 (K): CA 55.697 55.697 54.888 0.809 RESID 472 (K): CB 31.936 31.936 32.569 -0.633 RESID 472 (K): H 7.445 7.445 7.986 -0.541 RESID 473 (P): HA 4.478 4.478 4.445 0.033 RESID 473 (P): CA 63.510 63.510 63.081 0.429 RESID 473 (P): CB 32.465 32.465 32.142 0.323 RESID 474 (V): N 123.919 123.919 116.906 7.013 RESID 474 (V): HA 3.903 3.903 3.800 0.103 RESID 474 (V): C 172.270 172.270 176.290 -4.020 RESID 474 (V): CA 63.669 63.669 65.210 -1.541 RESID 474 (V): CB 32.444 32.444 31.523 0.921 RESID 474 (V): H 8.191 8.191 8.504 -0.313 RESID 475 (K): N 113.288 113.288 117.083 -3.795 RESID 475 (K): HA 3.473 3.473 4.099 -0.626 RESID 475 (K): C 175.108 175.108 176.759 -1.651 RESID 475 (K): CA 57.277 57.277 56.820 0.457 RESID 475 (K): CB 28.773 28.773 32.459 -3.687 RESID 475 (K): H 7.177 7.177 7.747 -0.570 RESID 476 (I): N 121.770 121.770 120.741 1.029 RESID 476 (I): HA 3.707 3.707 3.936 -0.229 RESID 476 (I): C 175.026 175.026 176.018 -0.992 RESID 476 (I): CA 61.678 61.678 61.655 0.023 RESID 476 (I): CB 37.094 37.094 38.015 -0.921 RESID 476 (I): H 8.219 8.219 7.552 0.667 RESID 477 (G): N 113.319 113.319 108.362 4.957 RESID 477 (G): C 172.130 172.130 173.978 -1.848 RESID 477 (G): CA 45.654 45.654 44.297 1.357 RESID 477 (G): H 7.560 7.560 8.326 -0.766 RESID 478 (R): N 123.835 123.835 120.377 3.458 RESID 478 (R): HA 4.394 4.394 4.232 0.162 RESID 478 (R): C 175.161 175.161 176.431 -1.270 RESID 478 (R): CA 54.102 54.102 55.317 -1.215 RESID 478 (R): CB 31.940 31.940 30.860 1.080 RESID 478 (R): H 8.633 8.633 8.401 0.232 RESID 479 (D): N 118.261 118.261 118.108 0.153 RESID 479 (D): HA 4.117 4.117 4.390 -0.273 RESID 479 (D): C 178.271 178.271 177.473 0.798 RESID 479 (D): CA 56.800 56.800 55.557 1.243 RESID 479 (D): CB 44.009 44.009 41.487 2.522 RESID 479 (D): H 9.024 9.024 8.342 0.682 RESID 480 (G): N 118.424 118.424 114.040 4.384 RESID 480 (G): C 173.823 173.823 174.719 -0.896 RESID 480 (G): CA 45.333 45.333 45.476 -0.143 RESID 480 (G): H 9.769 9.769 9.071 0.698 RESID 481 (Q): N 122.776 122.776 120.838 1.938 RESID 481 (Q): HA 3.951 3.951 4.413 -0.462 RESID 481 (Q): C 174.972 174.972 174.968 0.004 RESID 481 (Q): CA 56.047 56.047 55.360 0.687 RESID 481 (Q): CB 29.422 29.422 29.966 -0.544 RESID 481 (Q): H 8.226 8.226 7.726 0.500 RESID 482 (E): N 130.376 130.376 126.865 3.511 RESID 482 (E): HA 4.449 4.449 4.088 0.361 RESID 482 (E): C 177.101 177.101 175.690 1.411 RESID 482 (E): CA 56.839 56.839 55.217 1.622 RESID 482 (E): H 9.098 9.098 8.615 0.483 RESID 483 (I): N 126.412 126.412 127.555 -1.143 RESID 483 (I): HA 3.918 3.918 4.174 -0.256 RESID 483 (I): C 173.089 173.089 175.150 -2.061 RESID 483 (I): CA 60.178 60.178 60.591 -0.413 RESID 483 (I): CB 39.723 39.723 39.708 0.015 RESID 483 (I): H 8.444 8.444 8.413 0.031 RESID 484 (E): N 129.557 129.557 124.608 4.949 RESID 484 (E): HA 1.320 1.320 1.870 -0.550 RESID 484 (E): C 173.486 173.486 177.251 -3.765 RESID 484 (E): CA 57.090 57.090 55.542 1.548 RESID 484 (E): CB 29.351 29.351 30.553 -1.202 RESID 484 (E): H 6.121 6.121 7.856 -1.735 RESID 485 (L): N 123.598 123.598 125.579 -1.981 RESID 485 (L): HA 3.889 3.889 4.247 -0.358 RESID 485 (L): C 178.027 178.027 178.114 -0.087 RESID 485 (L): CA 59.850 59.850 58.714 1.136 RESID 485 (L): CB 43.257 43.257 41.395 1.862 RESID 485 (L): H 5.797 5.797 8.222 -2.425 RESID 486 (E): N 123.325 123.325 116.687 6.638 RESID 486 (E): HA 3.879 3.879 3.988 -0.109 RESID 486 (E): C 178.236 178.236 178.401 -0.165 RESID 486 (E): CA 59.841 59.841 59.011 0.830 RESID 486 (E): CB 28.316 28.316 28.859 -0.543 RESID 486 (E): H 8.935 8.935 8.579 0.356 RESID 487 (C): N 121.625 121.625 119.896 1.729 RESID 487 (C): HA 3.757 3.757 4.024 -0.267 RESID 487 (C): C 175.782 175.782 176.718 -0.936 RESID 487 (C): CA 61.972 61.972 62.452 -0.480 RESID 487 (C): CB 25.537 25.537 27.096 -1.559 RESID 487 (C): H 8.172 8.172 7.508 0.664 RESID 488 (G): N 105.717 105.717 105.559 0.158 RESID 488 (G): C 174.061 174.061 174.509 -0.448 RESID 488 (G): CA 45.594 45.594 46.137 -0.543 RESID 488 (G): H 8.561 8.561 7.812 0.749 RESID 489 (T): N 118.467 118.467 117.889 0.578 RESID 489 (T): HA 3.298 3.298 3.665 -0.367 RESID 489 (T): C 175.097 175.097 176.491 -1.394 RESID 489 (T): CA 67.528 67.528 66.605 0.923 RESID 489 (T): CB 68.747 68.747 68.662 0.086 RESID 489 (T): H 7.586 7.586 6.755 0.831 RESID 490 (Q): N 117.225 117.225 119.559 -2.334 RESID 490 (Q): HA 3.647 3.647 3.945 -0.298 RESID 490 (Q): C 178.779 178.779 178.394 0.385 RESID 490 (Q): CA 58.612 58.612 58.720 -0.108 RESID 490 (Q): CB 28.322 28.322 28.259 0.063 RESID 490 (Q): H 7.846 7.846 7.458 0.388 RESID 491 (L): N 120.185 120.185 118.730 1.455 RESID 491 (L): HA 3.643 3.643 3.823 -0.180 RESID 491 (L): C 178.354 178.354 178.731 -0.377 RESID 491 (L): CA 57.801 57.801 57.460 0.341 RESID 491 (L): CB 41.620 41.620 41.190 0.430 RESID 491 (L): H 8.188 8.188 7.250 0.938 RESID 492 (C): N 115.095 115.095 117.485 -2.390 RESID 492 (C): HA 3.681 3.681 3.844 -0.163 RESID 492 (C): C 177.797 177.797 177.299 0.498 RESID 492 (C): CA 64.202 64.202 62.612 1.590 RESID 492 (C): CB 27.535 27.535 26.449 1.086 RESID 492 (C): H 7.647 7.647 7.358 0.289 RESID 493 (L): N 117.907 117.907 115.835 2.072 RESID 493 (L): HA 4.119 4.119 4.260 -0.141 RESID 493 (L): C 177.479 177.479 177.716 -0.237 RESID 493 (L): CA 56.568 56.568 56.239 0.329 RESID 493 (L): CB 41.404 41.404 41.834 -0.430 RESID 493 (L): H 7.649 7.649 7.162 0.487 RESID 494 (L): N 118.457 118.457 115.351 3.106 RESID 494 (L): HA 4.210 4.210 4.532 -0.322 RESID 494 (L): C 178.155 178.155 176.951 1.204 RESID 494 (L): CA 55.649 55.649 54.384 1.265 RESID 494 (L): CB 43.837 43.837 42.328 1.509 RESID 494 (L): H 7.559 7.559 7.217 0.342 RESID 495 (F): N 117.017 117.017 120.744 -3.727 RESID 495 (F): HA 4.249 4.249 4.508 -0.259 RESID 495 (F): CA 58.019 58.019 57.364 0.655 RESID 495 (F): CB 38.803 38.803 39.018 -0.215 RESID 495 (F): H 7.297 7.297 7.575 -0.278 RESID 496 (P): HA 4.790 4.790 4.704 0.086 RESID 496 (P): CA 60.936 60.936 61.503 -0.567 RESID 496 (P): CB 30.646 30.646 31.447 -0.801 RESID 497 (P): HA 4.487 4.487 4.556 -0.069 RESID 497 (P): C 177.429 177.429 177.099 0.330 RESID 497 (P): CA 62.386 62.386 62.447 -0.061 RESID 497 (P): CB 32.199 32.199 32.716 -0.517 RESID 498 (D): N 122.191 122.191 119.956 2.235 RESID 498 (D): HA 4.560 4.560 4.528 0.032 RESID 498 (D): C 176.583 176.583 177.503 -0.920 RESID 498 (D): CA 55.116 55.116 53.918 1.198 RESID 498 (D): CB 42.236 42.236 39.764 2.472 RESID 498 (D): H 8.708 8.708 8.843 -0.135 RESID 499 (E): N 120.236 120.236 119.549 0.687 RESID 499 (E): HA 4.330 4.330 4.143 0.187 RESID 499 (E): C 176.304 176.304 178.161 -1.857 RESID 499 (E): CA 56.341 56.341 58.528 -2.187 RESID 499 (E): CB 30.082 30.082 28.957 1.125 RESID 499 (E): H 8.590 8.590 8.777 -0.187 RESID 500 (S): N 116.795 116.795 114.663 2.132 RESID 500 (S): HA 4.442 4.442 4.387 0.055 RESID 500 (S): C 174.292 174.292 175.611 -1.319 RESID 500 (S): CA 58.382 58.382 60.320 -1.938 RESID 500 (S): CB 63.744 63.744 63.092 0.652 RESID 500 (S): H 8.297 8.297 7.973 0.324 RESID 501 (I): N 121.975 121.975 121.317 0.658 RESID 501 (I): HA 4.231 4.231 3.910 0.321 RESID 501 (I): C 175.043 175.043 176.689 -1.646 RESID 501 (I): CA 60.977 60.977 62.644 -1.667 RESID 501 (I): CB 38.957 38.957 38.146 0.811 RESID 501 (I): H 8.053 8.053 7.806 0.247 N HA C CA CB H RESID 350 (K): ----- -0.026 ----- 0.043 0.256 ----- RESID 351 (L): -2.460 -0.098 -0.212 -0.122 0.226 -0.459 RESID 352 (K): -2.186 -0.204 0.279 1.086 0.388 0.317 RESID 353 (S): -1.651 0.035 0.240 -0.025 0.251 0.205 RESID 354 (V): 0.393 0.076 -0.581 -1.466 0.083 -0.387 RESID 355 (L): -2.243 -0.219 -0.886 -1.901 0.950 0.143 RESID 356 (Q): 4.144 -0.247 -1.189 -0.353 -0.408 -0.561 RESID 357 (D): 4.409 -0.510 -1.035 1.070 -3.214 1.183 RESID 358 (A): -4.062 0.053 1.416 -0.388 0.347 -1.194 RESID 359 (R): -4.405 0.002 -1.084 -0.990 1.554 -0.543 RESID 360 (F): -1.410 -0.123 -0.388 -0.387 1.949 0.848 RESID 361 (F): -0.748 -0.287 -1.047 -0.092 -0.660 -0.335 RESID 362 (L): -0.138 -0.063 -0.683 -0.912 1.206 -0.246 RESID 363 (I): 1.099 -0.713 -0.227 -1.970 -2.626 0.026 RESID 364 (K): 0.346 0.164 -1.866 -3.146 -5.168 0.699 RESID 365 (S): -8.560 -0.986 3.415 -3.771 0.464 -1.808 RESID 366 (N): 5.245 -0.035 ----- 0.960 -1.196 0.945 RESID 367 (N): -2.152 0.266 ----- -0.165 2.133 0.471 RESID 368 (H): ----- -0.203 1.566 0.012 1.586 ----- RESID 369 (E): 3.253 -0.123 1.023 2.640 -0.266 2.109 RESID 370 (N): -0.638 0.339 0.773 -1.249 -1.604 -0.240 RESID 371 (V): 1.833 0.092 -0.174 0.330 -0.219 -0.694 RESID 372 (S): 1.531 -0.090 0.728 0.543 -1.098 0.163 RESID 373 (L): 2.678 0.065 0.829 1.188 0.157 0.071 RESID 374 (A): 2.096 0.219 3.620 0.890 1.817 0.668 RESID 375 (K): 3.446 -0.418 -0.459 1.141 1.352 0.662 RESID 376 (A): 1.211 0.090 1.118 0.162 0.652 0.125 RESID 377 (K): -1.891 0.016 0.019 0.493 0.606 1.095 RESID 378 (G): 1.789 ----- 1.648 1.889 ----- -0.116 RESID 379 (V): -2.554 0.272 0.275 -1.817 2.050 -0.600 RESID 380 (W): -5.963 0.356 0.042 0.168 0.932 0.061 RESID 381 (S): 4.811 ----- -2.796 1.599 3.346 -1.427 RESID 382 (T): 1.682 0.630 ----- -2.079 -0.038 1.081 RESID 383 (L): 1.696 0.031 ----- -0.625 -0.562 -0.835 RESID 384 (P): ----- 0.128 0.785 1.701 0.701 ----- RESID 385 (V): -1.783 -0.136 1.249 1.484 -0.609 0.303 RESID 386 (N): 1.160 0.049 -1.027 -1.084 -0.305 -0.565 RESID 387 (E): 5.181 -0.227 -0.469 -0.448 0.199 0.323 RESID 388 (K): -3.072 0.112 0.106 -0.040 -0.059 -0.203 RESID 389 (K): -1.183 -0.059 0.258 0.260 0.186 -0.237 RESID 390 (L): 0.900 0.077 -0.058 0.486 0.052 0.473 RESID 391 (N): 0.579 0.269 0.269 0.710 -0.476 0.267 RESID 392 (L): -1.785 -0.086 ----- 0.215 -0.099 -0.369 RESID 393 (A): 1.395 -0.002 -0.163 0.349 0.059 0.156 RESID 394 (F): 0.405 -0.185 0.927 0.643 -0.251 1.299 RESID 395 (R): -3.008 -0.031 -0.351 0.293 0.986 -0.267 RESID 396 (S): -2.558 0.102 0.042 -1.008 0.985 -0.110 RESID 397 (A): 3.514 0.067 1.387 0.077 0.430 0.648 RESID 398 (R): 1.772 -0.086 1.604 -0.148 -0.502 0.046 RESID 399 (S): 0.245 -0.023 -0.483 -1.275 -0.510 -0.760 RESID 400 (V): 4.691 -0.416 -1.147 -0.201 -1.799 0.275 RESID 401 (I): 2.931 ----- -0.825 -1.653 -2.541 0.104 RESID 402 (L): -0.705 0.067 ----- -1.547 0.457 -0.016 RESID 403 (I): 1.516 -0.131 -0.704 0.421 0.434 -0.209 RESID 404 (F): -2.838 ----- 2.478 0.391 2.287 -0.742 RESID 405 (S): -0.109 0.572 1.719 -1.450 -2.586 1.095 RESID 406 (V): 9.460 -0.796 1.048 2.047 -1.681 1.380 RESID 407 (R): 4.438 0.277 -2.613 -2.022 1.564 0.744 RESID 408 (E): 3.274 -0.112 -0.690 1.732 -1.928 0.317 RESID 409 (S): -0.644 -0.209 0.689 1.504 0.726 0.609 RESID 410 (G): 2.952 ----- -0.819 0.374 ----- 0.786 RESID 411 (K): -4.476 -0.337 -2.343 -1.320 4.547 -0.296 RESID 412 (F): -7.025 0.406 0.908 -1.487 3.363 -0.004 RESID 413 (Q): -1.760 -0.193 -2.565 2.561 -1.303 -0.563 RESID 414 (G): -2.938 ----- 0.277 -1.121 ----- -0.509 RESID 415 (F): -3.402 0.003 0.648 1.586 0.057 1.438 RESID 416 (A): 3.241 -0.004 -1.332 -0.675 2.199 0.304 RESID 417 (R): -1.005 0.201 0.385 -0.906 0.627 0.275 RESID 418 (L): 0.938 0.104 1.111 0.555 2.435 0.374 RESID 419 (S): -1.353 0.479 -0.822 -1.713 0.529 0.240 RESID 420 (S): 3.845 -0.179 -1.797 0.894 2.910 0.209 RESID 421 (E): -6.855 0.196 1.171 -0.124 1.057 -0.743 RESID 422 (S): 4.637 -1.242 0.201 -1.985 -1.948 0.890 RESID 423 (H): -2.685 0.132 ----- -0.713 -0.399 0.144 RESID 424 (H): ----- ----- ----- 1.908 1.040 ----- RESID 425 (G): 1.378 ----- ----- 1.033 ----- 1.980 RESID 426 (G): 0.876 ----- ----- -0.491 ----- 0.871 RESID 427 (S): 0.591 -0.098 ----- -0.513 -0.759 -0.039 RESID 428 (P): ----- -0.273 ----- 0.504 -0.258 ----- RESID 429 (I): 3.237 -0.340 ----- -2.259 -0.782 -0.111 RESID 430 (H): 2.929 0.175 0.597 -1.191 0.107 -0.118 RESID 431 (W): -1.559 -0.125 0.323 -0.348 1.478 -0.270 RESID 432 (V): 2.224 -0.118 1.215 0.720 -1.100 1.668 RESID 433 (L): 0.683 -0.099 ----- -0.659 0.349 0.313 RESID 434 (P): ----- 0.032 -0.774 -0.725 0.271 ----- RESID 435 (A): 0.407 -0.173 ----- 0.459 -1.353 0.288 RESID 436 (G): 1.465 ----- -0.789 -0.349 ----- 0.109 RESID 437 (M): 1.565 -0.092 0.225 0.662 -1.029 0.482 RESID 438 (S): 1.220 -0.054 ----- -0.188 -0.280 -0.669 RESID 439 (A): -1.524 -0.358 ----- 0.694 -0.837 -0.033 RESID 440 (K): ----- -0.038 0.489 -0.307 0.324 ----- RESID 441 (M): 3.560 -0.406 -1.150 0.731 -0.697 0.003 RESID 442 (L): -1.814 -0.124 -0.718 -0.995 -2.027 -0.810 RESID 443 (G): 1.228 ----- -0.753 0.942 ----- -0.562 RESID 444 (G): -1.469 ----- ----- 0.185 ----- 0.149 RESID 445 (V): 1.985 0.250 0.704 -1.084 1.727 0.994 RESID 446 (F): 4.284 -0.871 0.671 3.366 -0.698 1.385 RESID 447 (K): -0.039 0.143 -0.611 0.097 0.301 -1.100 RESID 448 (I): -1.479 -0.238 -1.384 0.132 -1.069 -0.791 RESID 449 (D): -1.907 0.019 1.357 -0.553 -0.165 0.142 RESID 450 (W): -0.712 -0.802 ----- 2.344 -0.585 0.133 RESID 451 (I): 0.482 0.154 -0.639 -0.805 0.503 0.585 RESID 452 (C): 1.796 -0.030 0.493 0.370 -0.736 0.287 RESID 453 (R): 4.703 0.114 -1.500 0.172 0.285 1.480 RESID 454 (R): 0.640 -0.018 -2.237 -0.409 0.530 0.421 RESID 455 (E): -8.126 -0.116 1.090 -1.271 1.263 -0.878 RESID 456 (L): -1.987 -0.060 ----- -0.638 1.787 -0.605 RESID 457 (P): ----- 0.112 ----- 0.409 0.251 ----- RESID 458 (F): 2.207 ----- ----- -3.342 -0.680 0.200 RESID 459 (T): ----- -0.084 0.366 -0.065 -0.424 ----- RESID 460 (K): -1.537 0.124 -0.857 -1.107 -0.053 -0.141 RESID 461 (S): -0.834 -0.543 -0.022 0.209 2.259 0.119 RESID 462 (A): -0.528 0.057 -1.671 0.553 0.255 -0.330 RESID 463 (H): -0.039 -0.005 -0.479 -0.175 0.426 0.391 RESID 464 (L): 1.095 0.097 -0.249 -0.360 -0.707 0.002 RESID 465 (T): 3.116 -0.257 -0.165 -1.580 -1.428 0.116 RESID 466 (N): -2.869 0.043 ----- -1.055 0.014 0.047 RESID 467 (P): ----- -0.488 -0.405 0.379 0.709 ----- RESID 468 (W): -3.957 0.546 -0.540 -2.057 0.045 -0.918 RESID 469 (N): 2.597 0.430 -1.155 -0.853 -2.960 0.455 RESID 470 (E): -6.737 -0.413 -1.058 1.073 -0.238 -0.138 RESID 471 (H): -5.522 -1.015 -0.145 1.024 -0.084 -0.661 RESID 472 (K): 0.015 -0.063 ----- 0.809 -0.633 -0.541 RESID 473 (P): ----- 0.033 ----- 0.429 0.323 ----- RESID 474 (V): 7.013 0.103 -4.020 -1.541 0.921 -0.313 RESID 475 (K): -3.795 -0.626 -1.651 0.457 -3.687 -0.570 RESID 476 (I): 1.029 -0.229 -0.992 0.023 -0.921 0.667 RESID 477 (G): 4.957 ----- -1.848 1.357 ----- -0.766 RESID 478 (R): 3.458 0.162 -1.270 -1.215 1.080 0.232 RESID 479 (D): 0.153 -0.273 0.798 1.243 2.522 0.682 RESID 480 (G): 4.384 ----- -0.896 -0.143 ----- 0.698 RESID 481 (Q): 1.938 -0.462 0.004 0.687 -0.544 0.500 RESID 482 (E): 3.511 0.361 1.411 1.622 ----- 0.483 RESID 483 (I): -1.143 -0.256 -2.061 -0.413 0.015 0.031 RESID 484 (E): 4.949 -0.550 -3.765 1.548 -1.202 -1.735 RESID 485 (L): -1.981 -0.358 -0.087 1.136 1.862 -2.425 RESID 486 (E): 6.638 -0.109 -0.165 0.830 -0.543 0.356 RESID 487 (C): 1.729 -0.267 -0.936 -0.480 -1.559 0.664 RESID 488 (G): 0.158 ----- -0.448 -0.543 ----- 0.749 RESID 489 (T): 0.578 -0.367 -1.394 0.923 0.086 0.831 RESID 490 (Q): -2.334 -0.298 0.385 -0.108 0.063 0.388 RESID 491 (L): 1.455 -0.180 -0.377 0.341 0.430 0.938 RESID 492 (C): -2.390 -0.163 0.498 1.590 1.086 0.289 RESID 493 (L): 2.072 -0.141 -0.237 0.329 -0.430 0.487 RESID 494 (L): 3.106 -0.322 1.204 1.265 1.509 0.342 RESID 495 (F): -3.727 -0.259 ----- 0.655 -0.215 -0.278 RESID 496 (P): ----- 0.086 ----- -0.567 -0.801 ----- RESID 497 (P): ----- -0.069 0.330 -0.061 -0.517 ----- RESID 498 (D): 2.235 0.032 -0.920 1.198 2.472 -0.135 RESID 499 (E): 0.687 0.187 -1.857 -2.187 1.125 -0.187 RESID 500 (S): 2.132 0.055 -1.319 -1.938 0.652 0.324 RESID 501 (I): 0.658 0.321 -1.646 -1.667 0.811 0.247 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 139 Average Difference: -0.342 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 157 Average Difference: 0.089 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 124 Average Difference: 0.223 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 153 Average Difference: 0.071 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 141 Average Difference: -0.106 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 139 Average Difference: -0.107 +/- 0.707 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.365 -0.080 RESID 348 (T): CA 62.540 62.540 62.876 -0.336 RESID 348 (T): CB 69.602 69.602 69.001 0.601 RESID 350 (K): HA 4.170 4.170 4.150 0.020 RESID 350 (K): CA 58.474 58.474 58.545 -0.071 RESID 350 (K): CB 32.279 32.279 32.096 0.182 RESID 351 (L): N 120.213 120.213 121.779 -1.566 RESID 351 (L): HA 4.100 4.100 4.163 -0.063 RESID 351 (L): C 177.903 177.903 178.306 -0.403 RESID 351 (L): CA 57.512 57.512 57.645 -0.133 RESID 351 (L): CB 41.589 41.589 41.270 0.319 RESID 351 (L): H 8.024 8.024 7.864 0.160 RESID 352 (K): N 116.917 116.917 119.419 -2.502 RESID 352 (K): HA 3.787 3.787 3.997 -0.210 RESID 352 (K): C 179.038 179.038 178.721 0.317 RESID 352 (K): CA 59.975 59.975 58.804 1.171 RESID 352 (K): CB 31.965 31.965 31.634 0.331 RESID 352 (K): H 8.058 8.058 7.801 0.257 RESID 353 (S): N 112.249 112.249 113.791 -1.542 RESID 353 (S): HA 4.260 4.260 4.225 0.035 RESID 353 (S): C 176.897 176.897 176.670 0.227 RESID 353 (S): CA 61.161 61.161 61.217 -0.056 RESID 353 (S): CB 63.077 63.077 62.843 0.234 RESID 353 (S): H 7.844 7.844 7.576 0.268 RESID 354 (V): N 119.186 119.186 118.448 0.738 RESID 354 (V): HA 4.017 4.017 3.936 0.081 RESID 354 (V): C 176.094 176.094 176.952 -0.858 RESID 354 (V): CA 63.999 63.999 65.781 -1.782 RESID 354 (V): CB 31.878 31.878 31.691 0.187 RESID 354 (V): H 7.685 7.685 7.856 -0.171 RESID 355 (L): N 115.840 115.840 117.357 -1.517 RESID 355 (L): HA 4.037 4.037 4.305 -0.268 RESID 355 (L): C 177.550 177.550 178.232 -0.682 RESID 355 (L): CA 54.949 54.949 56.890 -1.941 RESID 355 (L): CB 41.746 41.746 40.721 1.025 RESID 355 (L): H 7.422 7.422 7.252 0.170 RESID 356 (Q): N 119.443 119.443 115.263 4.180 RESID 356 (Q): HA 3.962 3.962 4.216 -0.254 RESID 356 (Q): C 175.804 175.804 176.992 -1.188 RESID 356 (Q): CA 57.267 57.267 57.590 -0.323 RESID 356 (Q): CB 28.681 28.681 29.094 -0.413 RESID 356 (Q): H 7.068 7.068 7.660 -0.592 RESID 357 (D): N 121.863 121.863 117.527 4.336 RESID 357 (D): HA 4.309 4.309 4.816 -0.507 RESID 357 (D): C 173.997 173.997 175.048 -1.051 RESID 357 (D): CA 55.237 55.237 54.148 1.089 RESID 357 (D): CB 40.328 40.328 43.498 -3.170 RESID 357 (D): H 9.042 9.042 7.853 1.189 RESID 358 (A): N 119.763 119.763 123.778 -4.015 RESID 358 (A): HA 4.611 4.611 4.513 0.098 RESID 358 (A): C 177.500 177.500 176.068 1.432 RESID 358 (A): CA 51.476 51.476 51.879 -0.403 RESID 358 (A): CB 20.108 20.108 19.706 0.403 RESID 358 (A): H 6.955 6.955 8.101 -1.146 RESID 359 (R): N 114.874 114.874 119.262 -4.388 RESID 359 (R): HA 4.623 4.623 4.593 0.030 RESID 359 (R): C 174.269 174.269 175.309 -1.040 RESID 359 (R): CA 54.279 54.279 55.221 -0.942 RESID 359 (R): CB 33.639 33.639 32.003 1.636 RESID 359 (R): H 7.749 7.749 8.295 -0.546 RESID 360 (F): N 119.607 119.607 121.029 -1.422 RESID 360 (F): HA 5.268 5.268 5.350 -0.082 RESID 360 (F): C 174.957 174.957 175.319 -0.362 RESID 360 (F): CA 56.423 56.423 56.865 -0.443 RESID 360 (F): CB 43.358 43.358 41.325 2.033 RESID 360 (F): H 8.975 8.975 8.284 0.691 RESID 361 (F): N 119.346 119.346 120.422 -1.076 RESID 361 (F): HA 4.929 4.929 5.343 -0.414 RESID 361 (F): C 173.329 173.329 174.399 -1.070 RESID 361 (F): CA 56.478 56.478 56.504 -0.026 RESID 361 (F): CB 42.471 42.471 43.154 -0.682 RESID 361 (F): H 9.111 9.111 9.463 -0.352 RESID 362 (L): N 125.607 125.607 125.091 0.516 RESID 362 (L): HA 4.604 4.604 4.658 -0.054 RESID 362 (L): C 174.016 174.016 174.828 -0.812 RESID 362 (L): CA 54.128 54.128 54.859 -0.731 RESID 362 (L): CB 44.265 44.265 43.500 0.765 RESID 362 (L): H 9.005 9.005 9.163 -0.158 RESID 363 (I): N 129.378 129.378 127.868 1.510 RESID 363 (I): HA 4.538 4.538 4.442 0.096 RESID 363 (I): C 175.051 175.051 174.406 0.645 RESID 363 (I): CA 55.741 55.741 58.523 -2.782 RESID 363 (I): CB 37.090 37.090 38.712 -1.622 RESID 363 (I): H 8.980 8.980 9.169 -0.189 RESID 364 (K): N 125.419 125.419 126.811 -1.392 RESID 364 (K): HA 5.481 5.481 5.469 0.012 RESID 364 (K): C 173.706 173.706 176.240 -2.534 RESID 364 (K): CA 50.279 50.279 53.555 -3.276 RESID 364 (K): CB 31.234 31.234 34.125 -2.891 RESID 364 (K): H 9.255 9.255 8.656 0.599 RESID 365 (S): N 105.270 105.270 115.003 -9.733 RESID 365 (S): HA 3.830 3.830 4.834 -1.004 RESID 365 (S): C 176.937 176.937 173.784 3.153 RESID 365 (S): CA 53.266 53.266 57.123 -3.857 RESID 365 (S): CB 66.038 66.038 65.608 0.430 RESID 365 (S): H 6.465 6.465 8.149 -1.684 RESID 366 (N): N 127.222 127.222 123.873 3.349 RESID 366 (N): HA 4.750 4.750 4.708 0.042 RESID 366 (N): CA 54.382 54.382 54.140 0.242 RESID 366 (N): CB 38.115 38.115 38.819 -0.704 RESID 366 (N): H 10.060 10.060 8.940 1.120 RESID 367 (N): N 112.125 112.125 116.101 -3.976 RESID 367 (N): HA 5.078 5.078 4.818 0.260 RESID 367 (N): CA 51.938 51.938 52.393 -0.455 RESID 367 (N): CB 41.274 41.274 41.263 0.011 RESID 367 (N): H 8.180 8.180 7.712 0.468 RESID 368 (H): HA 4.333 4.333 4.514 -0.181 RESID 368 (H): C 178.715 178.715 176.857 1.858 RESID 368 (H): CA 59.472 59.472 58.959 0.513 RESID 368 (H): CB 31.436 31.436 30.115 1.321 RESID 369 (E): N 124.076 124.076 119.593 4.483 RESID 369 (E): HA 4.074 4.074 4.242 -0.168 RESID 369 (E): C 180.139 180.139 178.980 1.159 RESID 369 (E): CA 61.829 61.829 59.653 2.176 RESID 369 (E): CB 28.763 28.763 28.982 -0.219 RESID 369 (E): H 10.248 10.248 9.035 1.213 RESID 370 (N): N 118.192 118.192 118.237 -0.045 RESID 370 (N): HA 5.215 5.215 4.873 0.342 RESID 370 (N): C 178.685 178.685 177.780 0.905 RESID 370 (N): CA 55.950 55.950 56.935 -0.985 RESID 370 (N): CB 37.157 37.157 38.361 -1.204 RESID 370 (N): H 9.055 9.055 7.970 1.085 RESID 371 (V): N 121.762 121.762 119.736 2.026 RESID 371 (V): HA 3.969 3.969 3.984 -0.015 RESID 371 (V): C 177.322 177.322 176.976 0.346 RESID 371 (V): CA 66.705 66.705 65.728 0.977 RESID 371 (V): CB 30.971 30.971 31.825 -0.854 RESID 371 (V): H 7.195 7.195 7.771 -0.576 RESID 372 (S): N 117.428 117.428 115.782 1.646 RESID 372 (S): HA 4.056 4.056 4.135 -0.079 RESID 372 (S): C 177.806 177.806 176.810 0.996 RESID 372 (S): CA 62.119 62.119 61.383 0.736 RESID 372 (S): CB 62.027 62.027 63.008 -0.981 RESID 372 (S): H 8.386 8.386 7.984 0.402 RESID 373 (L): N 125.046 125.046 122.547 2.499 RESID 373 (L): HA 4.207 4.207 4.138 0.069 RESID 373 (L): C 178.848 178.848 178.022 0.826 RESID 373 (L): CA 58.703 58.703 57.497 1.206 RESID 373 (L): CB 42.351 42.351 42.166 0.186 RESID 373 (L): H 8.475 8.475 8.231 0.244 RESID 374 (A): N 123.286 123.286 121.404 1.882 RESID 374 (A): HA 4.816 4.816 4.565 0.251 RESID 374 (A): C 183.318 183.318 179.712 3.606 RESID 374 (A): CA 56.193 56.193 55.349 0.844 RESID 374 (A): CB 21.213 21.213 19.366 1.847 RESID 374 (A): H 8.740 8.740 8.298 0.442 RESID 375 (K): N 120.307 120.307 116.903 3.404 RESID 375 (K): HA 3.166 3.166 3.582 -0.416 RESID 375 (K): C 177.408 177.408 177.951 -0.543 RESID 375 (K): CA 59.449 59.449 58.411 1.038 RESID 375 (K): CB 32.737 32.737 31.383 1.354 RESID 375 (K): H 8.393 8.393 7.815 0.578 RESID 376 (A): N 121.591 121.591 120.295 1.296 RESID 376 (A): HA 4.259 4.259 4.167 0.092 RESID 376 (A): C 180.136 180.136 178.976 1.160 RESID 376 (A): CA 54.240 54.240 54.080 0.160 RESID 376 (A): CB 19.323 19.323 18.610 0.713 RESID 376 (A): H 7.691 7.691 7.500 0.191 RESID 377 (K): N 113.573 113.573 115.492 -1.919 RESID 377 (K): HA 4.497 4.497 4.480 0.017 RESID 377 (K): C 177.469 177.469 177.441 0.028 RESID 377 (K): CA 55.804 55.804 55.250 0.554 RESID 377 (K): CB 34.569 34.569 33.930 0.639 RESID 377 (K): H 8.661 8.661 7.560 1.101 RESID 378 (G): N 110.593 110.593 108.731 1.862 RESID 378 (G): C 174.883 174.883 173.231 1.652 RESID 378 (G): CA 48.078 48.078 46.247 1.831 RESID 378 (G): H 8.507 8.507 8.674 -0.167 RESID 379 (V): N 109.376 109.376 111.735 -2.359 RESID 379 (V): HA 5.845 5.845 5.591 0.254 RESID 379 (V): C 174.006 174.006 173.717 0.289 RESID 379 (V): CA 57.896 57.896 59.710 -1.814 RESID 379 (V): CB 37.372 37.372 35.303 2.070 RESID 379 (V): H 7.177 7.177 7.785 -0.608 RESID 380 (W): N 114.912 114.912 120.528 -5.616 RESID 380 (W): HA 5.597 5.597 5.220 0.377 RESID 380 (W): C 173.146 173.146 173.234 -0.088 RESID 380 (W): CA 56.650 56.650 56.761 -0.111 RESID 380 (W): CB 34.891 34.891 33.832 1.059 RESID 380 (W): H 8.967 8.967 8.582 0.385 RESID 381 (S): N 121.164 121.164 115.862 5.302 RESID 381 (S): C 169.071 169.071 172.160 -3.089 RESID 381 (S): CA 58.171 58.171 56.853 1.318 RESID 381 (S): CB 67.410 67.410 65.960 1.450 RESID 381 (S): H 5.088 5.088 6.465 -1.377 RESID 382 (T): N 118.263 118.263 115.347 2.916 RESID 382 (T): HA 4.808 4.808 4.230 0.578 RESID 382 (T): CA 58.014 58.014 59.829 -1.815 RESID 382 (T): CB 70.265 70.265 70.394 -0.129 RESID 382 (T): H 9.358 9.358 8.585 0.773 RESID 383 (L): N 122.995 122.995 120.833 2.162 RESID 383 (L): HA 4.646 4.646 4.409 0.237 RESID 383 (L): CA 53.693 53.693 54.218 -0.525 RESID 383 (L): CB 40.472 40.472 41.436 -0.964 RESID 383 (L): H 7.922 7.922 8.646 -0.724 RESID 384 (P): HA 4.412 4.412 4.257 0.155 RESID 384 (P): C 179.424 179.424 178.616 0.808 RESID 384 (P): CA 66.970 66.970 65.272 1.698 RESID 384 (P): CB 32.528 32.528 31.802 0.726 RESID 385 (V): N 117.084 117.084 118.775 -1.691 RESID 385 (V): HA 3.764 3.764 3.890 -0.126 RESID 385 (V): C 178.457 178.457 177.223 1.234 RESID 385 (V): CA 66.430 66.430 64.907 1.523 RESID 385 (V): CB 31.373 31.373 31.967 -0.594 RESID 385 (V): H 8.428 8.428 8.112 0.316 RESID 386 (N): N 119.648 119.648 118.448 1.200 RESID 386 (N): HA 4.633 4.633 4.577 0.056 RESID 386 (N): C 176.591 176.591 177.568 -0.977 RESID 386 (N): CA 54.530 54.530 55.590 -1.060 RESID 386 (N): CB 37.895 37.895 38.251 -0.356 RESID 386 (N): H 7.325 7.325 7.830 -0.505 RESID 387 (E): N 125.658 125.658 120.229 5.429 RESID 387 (E): HA 3.854 3.854 4.120 -0.266 RESID 387 (E): C 177.917 177.917 178.328 -0.411 RESID 387 (E): CA 59.232 59.232 59.629 -0.397 RESID 387 (E): CB 29.608 29.608 29.385 0.223 RESID 387 (E): H 8.986 8.986 8.581 0.405 RESID 388 (K): N 116.892 116.892 120.007 -3.115 RESID 388 (K): HA 4.156 4.156 3.975 0.181 RESID 388 (K): C 178.772 178.772 178.497 0.275 RESID 388 (K): CA 59.415 59.415 59.737 -0.322 RESID 388 (K): CB 32.312 32.312 32.215 0.097 RESID 388 (K): H 7.490 7.490 7.709 -0.219 RESID 389 (K): N 118.355 118.355 119.489 -1.134 RESID 389 (K): HA 4.004 4.004 4.035 -0.031 RESID 389 (K): C 179.471 179.471 179.189 0.282 RESID 389 (K): CA 59.629 59.629 59.307 0.322 RESID 389 (K): CB 32.627 32.627 32.374 0.253 RESID 389 (K): H 7.202 7.202 7.393 -0.191 RESID 390 (L): N 120.598 120.598 119.763 0.835 RESID 390 (L): HA 3.529 3.529 3.504 0.025 RESID 390 (L): C 178.770 178.770 178.824 -0.054 RESID 390 (L): CA 57.752 57.752 57.267 0.485 RESID 390 (L): CB 41.326 41.326 41.265 0.061 RESID 390 (L): H 8.476 8.476 7.991 0.485 RESID 391 (N): N 118.795 118.795 118.260 0.535 RESID 391 (N): HA 4.760 4.760 4.453 0.307 RESID 391 (N): C 178.298 178.298 178.012 0.286 RESID 391 (N): CA 56.637 56.637 55.922 0.715 RESID 391 (N): CB 37.921 37.921 38.320 -0.399 RESID 391 (N): H 8.327 8.327 8.116 0.211 RESID 392 (L): N 118.602 118.602 119.927 -1.325 RESID 392 (L): HA 4.065 4.065 4.141 -0.076 RESID 392 (L): CA 57.821 57.821 57.498 0.323 RESID 392 (L): CB 41.588 41.588 41.724 -0.136 RESID 392 (L): H 7.827 7.827 8.102 -0.275 RESID 393 (A): N 122.947 122.947 122.161 0.786 RESID 393 (A): HA 4.077 4.077 4.235 -0.158 RESID 393 (A): C 178.807 178.807 179.292 -0.485 RESID 393 (A): CA 55.075 55.075 54.395 0.680 RESID 393 (A): CB 18.344 18.344 18.476 -0.132 RESID 393 (A): H 8.175 8.175 7.867 0.308 RESID 394 (F): N 118.422 118.422 118.281 0.141 RESID 394 (F): HA 3.943 3.943 4.120 -0.177 RESID 394 (F): C 177.226 177.226 176.308 0.918 RESID 394 (F): CA 61.467 61.467 61.036 0.431 RESID 394 (F): CB 38.916 38.916 39.197 -0.281 RESID 394 (F): H 8.874 8.874 7.556 1.318 RESID 395 (R): N 112.973 112.973 115.951 -2.978 RESID 395 (R): HA 4.084 4.084 3.987 0.097 RESID 395 (R): C 176.872 176.872 177.366 -0.494 RESID 395 (R): CA 57.090 57.090 57.150 -0.060 RESID 395 (R): CB 31.083 31.083 30.530 0.553 RESID 395 (R): H 7.380 7.380 7.634 -0.254 RESID 396 (S): N 112.074 112.074 113.477 -1.403 RESID 396 (S): HA 4.538 4.538 4.378 0.160 RESID 396 (S): C 173.255 173.255 174.738 -1.483 RESID 396 (S): CA 58.687 58.687 59.129 -0.442 RESID 396 (S): CB 64.967 64.967 64.068 0.899 RESID 396 (S): H 7.595 7.595 7.715 -0.120 RESID 397 (A): N 124.284 124.284 123.828 0.456 RESID 397 (A): HA 4.649 4.649 4.497 0.152 RESID 397 (A): C 177.289 177.289 176.117 1.172 RESID 397 (A): CA 50.968 50.968 50.493 0.475 RESID 397 (A): CB 21.302 21.302 21.207 0.095 RESID 397 (A): H 7.836 7.836 7.365 0.471 RESID 398 (R): N 121.621 121.621 119.907 1.714 RESID 398 (R): HA 3.941 3.941 4.022 -0.081 RESID 398 (R): C 176.848 176.848 175.272 1.576 RESID 398 (R): CA 58.279 58.279 58.489 -0.210 RESID 398 (R): CB 30.377 30.377 30.893 -0.516 RESID 398 (R): H 8.762 8.762 8.791 -0.029 RESID 399 (S): N 109.404 109.404 108.990 0.414 RESID 399 (S): HA 4.589 4.589 4.584 0.005 RESID 399 (S): C 171.564 171.564 172.039 -0.475 RESID 399 (S): CA 57.202 57.202 58.361 -1.159 RESID 399 (S): CB 66.275 66.275 66.642 -0.367 RESID 399 (S): H 7.012 7.012 7.824 -0.812 RESID 400 (V): N 126.207 126.207 121.642 4.565 RESID 400 (V): HA 4.497 4.497 4.954 -0.457 RESID 400 (V): C 173.507 173.507 174.432 -0.925 RESID 400 (V): CA 61.262 61.262 61.083 0.179 RESID 400 (V): CB 32.847 32.847 34.465 -1.618 RESID 400 (V): H 9.136 9.136 8.902 0.234 RESID 401 (I): N 128.834 128.834 126.444 2.390 RESID 401 (I): C 173.823 173.823 174.711 -0.888 RESID 401 (I): CA 57.194 57.194 58.919 -1.725 RESID 401 (I): CB 36.857 36.857 39.431 -2.574 RESID 401 (I): H 9.189 9.189 9.152 0.037 RESID 402 (L): N 126.903 126.903 127.649 -0.746 RESID 402 (L): HA 4.837 4.837 4.865 -0.028 RESID 402 (L): CA 52.450 52.450 53.923 -1.473 RESID 402 (L): CB 42.632 42.632 42.339 0.293 RESID 402 (L): H 9.174 9.174 9.196 -0.022 RESID 403 (I): N 124.568 124.568 122.854 1.714 RESID 403 (I): HA 4.509 4.509 4.709 -0.200 RESID 403 (I): C 174.651 174.651 175.218 -0.567 RESID 403 (I): CA 60.833 60.833 60.329 0.504 RESID 403 (I): CB 38.998 38.998 39.357 -0.359 RESID 403 (I): H 8.860 8.860 9.041 -0.181 RESID 404 (F): N 125.452 125.452 128.340 -2.888 RESID 404 (F): C 178.143 178.143 175.964 2.179 RESID 404 (F): CA 58.793 58.793 57.430 1.363 RESID 404 (F): CB 42.522 42.522 40.522 2.000 RESID 404 (F): H 8.640 8.640 9.078 -0.438 RESID 405 (S): N 114.931 114.931 117.878 -2.947 RESID 405 (S): HA 5.702 5.702 5.488 0.214 RESID 405 (S): C 174.559 174.559 173.585 0.974 RESID 405 (S): CA 56.143 56.143 57.726 -1.583 RESID 405 (S): CB 63.617 63.617 65.311 -1.694 RESID 405 (S): H 9.301 9.301 9.204 0.097 RESID 406 (V): N 131.645 131.645 125.935 5.710 RESID 406 (V): HA 3.967 3.967 4.360 -0.393 RESID 406 (V): C 177.547 177.547 177.052 0.495 RESID 406 (V): CA 62.888 62.888 62.336 0.552 RESID 406 (V): CB 31.933 31.933 32.599 -0.666 RESID 406 (V): H 9.535 9.535 8.559 0.976 RESID 407 (R): N 131.551 131.551 126.293 5.258 RESID 407 (R): HA 4.298 4.298 3.944 0.354 RESID 407 (R): C 175.157 175.157 178.945 -3.788 RESID 407 (R): CA 58.080 58.080 60.260 -2.180 RESID 407 (R): CB 31.978 31.978 30.284 1.694 RESID 407 (R): H 9.415 9.415 8.186 1.229 RESID 408 (E): N 119.693 119.693 116.501 3.192 RESID 408 (E): HA 4.151 4.151 4.262 -0.111 RESID 408 (E): C 176.444 176.444 176.920 -0.476 RESID 408 (E): CA 59.505 59.505 57.709 1.796 RESID 408 (E): CB 27.638 27.638 29.332 -1.694 RESID 408 (E): H 8.602 8.602 8.604 -0.002 RESID 409 (S): N 113.912 113.912 114.694 -0.782 RESID 409 (S): HA 4.358 4.358 4.481 -0.123 RESID 409 (S): C 176.433 176.433 175.807 0.626 RESID 409 (S): CA 59.850 59.850 59.044 0.806 RESID 409 (S): CB 64.913 64.913 63.669 1.244 RESID 409 (S): H 8.158 8.158 7.332 0.826 RESID 410 (G): N 112.529 112.529 109.813 2.716 RESID 410 (G): C 172.734 172.734 172.888 -0.154 RESID 410 (G): CA 46.154 46.154 46.025 0.129 RESID 410 (G): H 9.218 9.218 7.849 1.369 RESID 411 (K): N 116.618 116.618 118.081 -1.463 RESID 411 (K): HA 4.114 4.114 4.606 -0.492 RESID 411 (K): C 174.117 174.117 174.562 -0.445 RESID 411 (K): CA 54.380 54.380 54.672 -0.292 RESID 411 (K): CB 38.631 38.631 35.567 3.064 RESID 411 (K): H 6.855 6.855 7.320 -0.465 RESID 412 (F): N 116.720 116.720 121.830 -5.110 RESID 412 (F): HA 5.437 5.437 5.092 0.345 RESID 412 (F): C 177.851 177.851 177.098 0.753 RESID 412 (F): CA 56.781 56.781 58.362 -1.581 RESID 412 (F): CB 42.335 42.335 39.401 2.934 RESID 412 (F): H 8.632 8.632 8.752 -0.120 RESID 413 (Q): N 120.952 120.952 122.896 -1.944 RESID 413 (Q): HA 4.470 4.470 4.604 -0.134 RESID 413 (Q): C 173.679 173.679 176.197 -2.518 RESID 413 (Q): CA 58.552 58.552 56.525 2.027 RESID 413 (Q): CB 28.877 28.877 29.841 -0.964 RESID 413 (Q): H 8.707 8.707 8.908 -0.201 RESID 414 (G): N 102.673 102.673 105.085 -2.412 RESID 414 (G): C 172.030 172.030 171.895 0.135 RESID 414 (G): CA 44.474 44.474 45.026 -0.552 RESID 414 (G): H 7.359 7.359 7.850 -0.491 RESID 415 (F): N 112.044 112.044 115.547 -3.503 RESID 415 (F): HA 5.826 5.826 5.790 0.036 RESID 415 (F): C 173.285 173.285 172.866 0.419 RESID 415 (F): CA 56.479 56.479 54.827 1.652 RESID 415 (F): CB 42.376 42.376 42.217 0.159 RESID 415 (F): H 9.036 9.036 7.533 1.503 RESID 416 (A): N 123.879 123.879 121.015 2.864 RESID 416 (A): HA 4.641 4.641 4.705 -0.064 RESID 416 (A): C 173.540 173.540 174.925 -1.385 RESID 416 (A): CA 50.050 50.050 50.680 -0.630 RESID 416 (A): CB 24.314 24.314 22.214 2.100 RESID 416 (A): H 9.242 9.242 8.966 0.276 RESID 417 (R): N 121.136 121.136 122.520 -1.384 RESID 417 (R): HA 5.186 5.186 5.009 0.177 RESID 417 (R): C 175.969 175.969 175.507 0.462 RESID 417 (R): CA 53.824 53.824 54.754 -0.930 RESID 417 (R): CB 33.132 33.132 32.481 0.651 RESID 417 (R): H 8.884 8.884 8.642 0.242 RESID 418 (L): N 128.327 128.327 127.731 0.596 RESID 418 (L): HA 4.303 4.303 4.239 0.064 RESID 418 (L): C 176.662 176.662 175.458 1.204 RESID 418 (L): CA 56.045 56.045 55.525 0.520 RESID 418 (L): CB 44.154 44.154 41.811 2.343 RESID 418 (L): H 8.977 8.977 8.574 0.403 RESID 419 (S): N 120.522 120.522 121.781 -1.259 RESID 419 (S): HA 4.985 4.985 4.550 0.435 RESID 419 (S): C 173.808 173.808 174.608 -0.800 RESID 419 (S): CA 57.791 57.791 59.573 -1.782 RESID 419 (S): CB 64.487 64.487 63.539 0.947 RESID 419 (S): H 9.082 9.082 8.818 0.264 RESID 420 (S): N 117.374 117.374 113.877 3.497 RESID 420 (S): HA 4.073 4.073 4.128 -0.055 RESID 420 (S): C 170.592 170.592 172.321 -1.729 RESID 420 (S): CA 57.619 57.619 56.784 0.835 RESID 420 (S): CB 67.048 67.048 64.313 2.735 RESID 420 (S): H 7.646 7.646 7.436 0.210 RESID 421 (E): N 113.100 113.100 119.865 -6.765 RESID 421 (E): HA 4.475 4.475 4.335 0.140 RESID 421 (E): C 178.184 178.184 176.912 1.272 RESID 421 (E): CA 55.489 55.489 55.886 -0.397 RESID 421 (E): CB 31.745 31.745 30.691 1.054 RESID 421 (E): H 7.531 7.531 8.170 -0.639 RESID 422 (S): N 120.216 120.216 116.388 3.828 RESID 422 (S): HA 3.321 3.321 4.514 -1.193 RESID 422 (S): C 174.399 174.399 175.021 -0.622 RESID 422 (S): CA 57.971 57.971 59.255 -1.284 RESID 422 (S): CB 61.833 61.833 64.050 -2.217 RESID 422 (S): H 9.304 9.304 8.552 0.752 RESID 423 (H): N 118.768 118.768 122.543 -3.775 RESID 423 (H): HA 4.825 4.825 4.798 0.027 RESID 423 (H): CA 55.067 55.067 55.701 -0.634 RESID 423 (H): CB 32.920 32.920 32.199 0.721 RESID 423 (H): H 8.196 8.196 8.832 -0.636 RESID 424 (H): CA 57.006 57.006 55.669 1.337 RESID 424 (H): CB 32.071 32.071 30.515 1.556 RESID 425 (G): N 109.164 109.164 108.336 0.828 RESID 425 (G): CA 45.859 45.859 45.059 0.801 RESID 425 (G): H 8.445 8.445 8.485 -0.040 RESID 426 (G): N 108.287 108.287 107.495 0.792 RESID 426 (G): CA 44.023 44.023 44.752 -0.729 RESID 426 (G): H 8.280 8.280 7.458 0.822 RESID 427 (S): N 117.704 117.704 116.986 0.718 RESID 427 (S): HA 4.524 4.524 4.575 -0.051 RESID 427 (S): CA 56.885 56.885 57.339 -0.454 RESID 427 (S): CB 62.560 62.560 62.987 -0.427 RESID 427 (S): H 8.323 8.323 8.335 -0.012 RESID 428 (P): HA 4.176 4.176 4.552 -0.376 RESID 428 (P): CA 62.935 62.935 62.487 0.448 RESID 428 (P): CB 31.980 31.980 32.438 -0.458 RESID 429 (I): N 122.475 122.475 119.278 3.197 RESID 429 (I): HA 3.589 3.589 4.003 -0.414 RESID 429 (I): CA 58.257 58.257 60.416 -2.159 RESID 429 (I): CB 36.834 36.834 37.746 -0.912 RESID 429 (I): H 7.971 7.971 8.361 -0.390 RESID 430 (H): N 127.083 127.083 124.223 2.860 RESID 430 (H): HA 4.561 4.561 4.375 0.186 RESID 430 (H): C 174.520 174.520 173.904 0.616 RESID 430 (H): CA 54.317 54.317 55.516 -1.199 RESID 430 (H): CB 27.572 27.572 27.442 0.130 RESID 430 (H): H 8.331 8.331 8.437 -0.106 RESID 431 (W): N 121.510 121.510 122.856 -1.346 RESID 431 (W): HA 4.429 4.429 4.543 -0.114 RESID 431 (W): C 176.822 176.822 176.608 0.214 RESID 431 (W): CA 56.409 56.409 56.656 -0.247 RESID 431 (W): CB 31.328 31.328 29.971 1.357 RESID 431 (W): H 7.281 7.281 7.467 -0.186 RESID 432 (V): N 125.558 125.558 123.339 2.219 RESID 432 (V): HA 3.986 3.986 4.093 -0.107 RESID 432 (V): C 176.994 176.994 175.822 1.172 RESID 432 (V): CA 63.019 63.019 62.248 0.771 RESID 432 (V): CB 31.058 31.058 32.117 -1.059 RESID 432 (V): H 10.111 10.111 8.439 1.672 RESID 433 (L): N 131.040 131.040 129.881 1.159 RESID 433 (L): HA 4.454 4.454 4.479 -0.025 RESID 433 (L): CA 52.182 52.182 53.061 -0.879 RESID 433 (L): CB 41.421 41.421 40.907 0.514 RESID 433 (L): H 8.648 8.648 8.301 0.347 RESID 434 (P): HA 4.465 4.465 4.490 -0.025 RESID 434 (P): C 175.318 175.318 176.618 -1.300 RESID 434 (P): CA 61.780 61.780 62.209 -0.429 RESID 434 (P): CB 32.495 32.495 32.161 0.334 RESID 435 (A): N 124.253 124.253 123.212 1.041 RESID 435 (A): HA 4.101 4.101 4.149 -0.048 RESID 435 (A): CA 53.801 53.801 53.552 0.249 RESID 435 (A): CB 17.937 17.937 18.762 -0.825 RESID 435 (A): H 8.430 8.430 8.503 -0.073 RESID 436 (G): N 110.835 110.835 110.436 0.399 RESID 436 (G): C 173.989 173.989 174.535 -0.546 RESID 436 (G): CA 45.132 45.132 45.208 -0.076 RESID 436 (G): H 8.651 8.651 8.551 0.100 RESID 437 (M): N 120.075 120.075 119.706 0.369 RESID 437 (M): HA 4.631 4.631 4.615 0.016 RESID 437 (M): C 174.776 174.776 174.580 0.196 RESID 437 (M): CA 55.293 55.293 55.730 -0.437 RESID 437 (M): CB 34.209 34.209 34.137 0.072 RESID 437 (M): H 7.912 7.912 7.719 0.193 RESID 438 (S): N 116.658 116.658 116.679 -0.021 RESID 438 (S): HA 4.639 4.639 4.699 -0.060 RESID 438 (S): CA 56.132 56.132 56.716 -0.584 RESID 438 (S): CB 65.401 65.401 65.646 -0.245 RESID 438 (S): H 7.761 7.761 8.455 -0.694 RESID 439 (A): N 124.466 124.466 126.452 -1.986 RESID 439 (A): HA 3.895 3.895 4.259 -0.364 RESID 439 (A): CA 54.959 54.959 54.250 0.709 RESID 439 (A): CB 17.885 17.885 18.747 -0.862 RESID 439 (A): H 8.866 8.866 8.922 -0.056 RESID 440 (K): HA 4.090 4.090 4.143 -0.053 RESID 440 (K): C 178.368 178.368 177.672 0.696 RESID 440 (K): CA 57.505 57.505 57.871 -0.366 RESID 440 (K): CB 31.982 31.982 31.722 0.260 RESID 441 (M): N 118.750 118.750 115.849 2.901 RESID 441 (M): HA 4.027 4.027 4.347 -0.320 RESID 441 (M): C 174.546 174.546 176.039 -1.493 RESID 441 (M): CA 57.821 57.821 55.883 1.938 RESID 441 (M): CB 32.662 32.662 33.008 -0.346 RESID 441 (M): H 7.576 7.576 7.604 -0.028 RESID 442 (L): N 115.410 115.410 117.159 -1.749 RESID 442 (L): HA 4.370 4.370 4.532 -0.162 RESID 442 (L): C 176.962 176.962 177.950 -0.988 RESID 442 (L): CA 52.652 52.652 53.490 -0.839 RESID 442 (L): CB 41.981 41.981 43.224 -1.243 RESID 442 (L): H 6.724 6.724 7.421 -0.697 RESID 443 (G): N 105.176 105.176 104.402 0.774 RESID 443 (G): C 174.610 174.610 175.474 -0.864 RESID 443 (G): CA 46.079 46.079 45.141 0.938 RESID 443 (G): H 7.438 7.438 8.723 -1.285 RESID 444 (G): N 109.055 109.055 109.630 -0.575 RESID 444 (G): CA 44.137 44.137 43.909 0.228 RESID 444 (G): H 8.304 8.304 7.872 0.432 RESID 445 (V): N 125.230 125.230 123.394 1.836 RESID 445 (V): HA 4.364 4.364 4.032 0.332 RESID 445 (V): C 176.063 176.063 175.448 0.615 RESID 445 (V): CA 62.295 62.295 63.494 -1.199 RESID 445 (V): CB 33.835 33.835 31.904 1.931 RESID 445 (V): H 8.420 8.420 8.075 0.345 RESID 446 (F): N 128.288 128.288 124.812 3.476 RESID 446 (F): HA 4.186 4.186 5.090 -0.904 RESID 446 (F): C 175.552 175.552 174.948 0.604 RESID 446 (F): CA 57.493 57.493 54.142 3.351 RESID 446 (F): CB 40.854 40.854 41.514 -0.660 RESID 446 (F): H 9.746 9.746 8.381 1.365 RESID 447 (K): N 121.242 121.242 121.843 -0.601 RESID 447 (K): HA 4.824 4.824 4.527 0.297 RESID 447 (K): C 175.923 175.923 176.478 -0.555 RESID 447 (K): CA 55.854 55.854 55.950 -0.096 RESID 447 (K): CB 32.844 32.844 32.368 0.476 RESID 447 (K): H 7.908 7.908 9.059 -1.151 RESID 448 (I): N 115.630 115.630 118.250 -2.620 RESID 448 (I): HA 4.969 4.969 5.096 -0.127 RESID 448 (I): C 173.097 173.097 174.582 -1.485 RESID 448 (I): CA 58.813 58.813 58.859 -0.046 RESID 448 (I): CB 41.425 41.425 42.215 -0.790 RESID 448 (I): H 7.946 7.946 8.648 -0.702 RESID 449 (D): N 121.577 121.577 125.151 -3.574 RESID 449 (D): HA 4.996 4.996 5.021 -0.025 RESID 449 (D): C 176.268 176.268 174.985 1.283 RESID 449 (D): CA 51.643 51.643 52.811 -1.168 RESID 449 (D): CB 42.446 42.446 41.828 0.618 RESID 449 (D): H 8.754 8.754 8.772 -0.018 RESID 450 (W): N 125.397 125.397 124.851 0.546 RESID 450 (W): HA 3.676 3.676 4.513 -0.837 RESID 450 (W): CA 60.033 60.033 57.807 2.226 RESID 450 (W): CB 28.325 28.325 28.970 -0.645 RESID 450 (W): H 8.797 8.797 8.673 0.124 RESID 451 (I): N 124.531 124.531 124.833 -0.302 RESID 451 (I): HA 4.010 4.010 3.860 0.150 RESID 451 (I): C 175.318 175.318 175.982 -0.664 RESID 451 (I): CA 60.491 60.491 61.453 -0.962 RESID 451 (I): CB 37.701 37.701 37.373 0.328 RESID 451 (I): H 8.273 8.273 7.853 0.420 RESID 452 (C): N 117.664 117.664 116.035 1.629 RESID 452 (C): HA 4.628 4.628 4.545 0.083 RESID 452 (C): C 174.202 174.202 173.311 0.891 RESID 452 (C): CA 57.840 57.840 57.738 0.102 RESID 452 (C): CB 29.961 29.961 30.797 -0.835 RESID 452 (C): H 7.285 7.285 7.175 0.110 RESID 453 (R): N 128.982 128.982 123.225 5.757 RESID 453 (R): HA 4.416 4.416 4.258 0.158 RESID 453 (R): C 174.678 174.678 176.172 -1.494 RESID 453 (R): CA 55.640 55.640 55.594 0.046 RESID 453 (R): CB 30.220 30.220 29.991 0.228 RESID 453 (R): H 10.215 10.215 8.605 1.610 RESID 454 (R): N 120.916 120.916 120.791 0.125 RESID 454 (R): HA 4.356 4.356 4.396 -0.040 RESID 454 (R): C 173.386 173.386 175.361 -1.975 RESID 454 (R): CA 54.518 54.518 55.375 -0.857 RESID 454 (R): CB 31.606 31.606 30.803 0.803 RESID 454 (R): H 7.945 7.945 7.472 0.473 RESID 455 (E): N 112.822 112.822 121.341 -8.519 RESID 455 (E): HA 4.868 4.868 4.937 -0.069 RESID 455 (E): C 176.634 176.634 175.619 1.015 RESID 455 (E): CA 54.720 54.720 55.928 -1.208 RESID 455 (E): CB 32.356 32.356 31.120 1.236 RESID 455 (E): H 7.671 7.671 8.553 -0.882 RESID 456 (L): N 119.458 119.458 121.210 -1.752 RESID 456 (L): HA 4.853 4.853 4.947 -0.094 RESID 456 (L): CA 51.287 51.287 51.910 -0.624 RESID 456 (L): CB 46.628 46.628 44.916 1.712 RESID 456 (L): H 8.453 8.453 9.034 -0.581 RESID 457 (P): HA 4.530 4.530 4.691 -0.161 RESID 457 (P): CA 62.479 62.479 62.443 0.036 RESID 457 (P): CB 32.473 32.473 32.463 0.010 RESID 458 (F): N 120.576 120.576 122.619 -2.043 RESID 458 (F): CA 55.691 55.691 60.106 -4.415 RESID 458 (F): CB 36.917 36.917 38.827 -1.910 RESID 458 (F): H 8.320 8.320 8.661 -0.341 RESID 459 (T): HA 4.079 4.079 3.954 0.125 RESID 459 (T): C 177.026 177.026 176.106 0.920 RESID 459 (T): CA 64.501 64.501 64.379 0.122 RESID 459 (T): CB 67.918 67.918 68.486 -0.568 RESID 460 (K): N 118.182 118.182 118.833 -0.651 RESID 460 (K): HA 4.454 4.454 4.307 0.147 RESID 460 (K): C 176.118 176.118 176.733 -0.615 RESID 460 (K): CA 56.535 56.535 57.329 -0.794 RESID 460 (K): CB 32.646 32.646 32.624 0.022 RESID 460 (K): H 7.579 7.579 7.734 -0.155 RESID 461 (S): N 110.236 110.236 111.834 -1.598 RESID 461 (S): HA 4.188 4.188 4.524 -0.336 RESID 461 (S): C 175.657 175.657 175.234 0.423 RESID 461 (S): CA 57.480 57.480 57.502 -0.022 RESID 461 (S): CB 65.325 65.325 62.695 2.630 RESID 461 (S): H 7.909 7.909 7.331 0.578 RESID 462 (A): N 125.683 125.683 125.522 0.161 RESID 462 (A): HA 4.195 4.195 3.186 1.009 RESID 462 (A): C 176.529 176.529 177.891 -1.362 RESID 462 (A): CA 55.042 55.042 54.096 0.946 RESID 462 (A): CB 19.050 19.050 18.295 0.755 RESID 462 (A): H 7.239 7.239 7.262 -0.023 RESID 463 (H): N 113.243 113.243 112.801 0.442 RESID 463 (H): HA 4.528 4.528 4.468 0.060 RESID 463 (H): C 175.092 175.092 175.533 -0.441 RESID 463 (H): CA 56.056 56.056 56.200 -0.144 RESID 463 (H): CB 29.834 29.834 29.313 0.521 RESID 463 (H): H 8.861 8.861 8.310 0.551 RESID 464 (L): N 122.985 122.985 120.655 2.330 RESID 464 (L): HA 4.412 4.412 4.282 0.130 RESID 464 (L): C 175.610 175.610 175.793 -0.183 RESID 464 (L): CA 53.847 53.847 53.793 0.054 RESID 464 (L): CB 42.179 42.179 42.937 -0.757 RESID 464 (L): H 7.357 7.357 7.266 0.091 RESID 465 (T): N 114.363 114.363 110.154 4.209 RESID 465 (T): HA 4.320 4.320 4.735 -0.415 RESID 465 (T): C 172.534 172.534 173.367 -0.833 RESID 465 (T): CA 58.703 58.703 60.329 -1.626 RESID 465 (T): CB 70.248 70.248 71.976 -1.728 RESID 465 (T): H 8.111 8.111 7.922 0.189 RESID 466 (N): N 116.730 116.730 120.129 -3.399 RESID 466 (N): HA 5.118 5.118 5.119 -0.001 RESID 466 (N): CA 48.289 48.289 50.252 -1.963 RESID 466 (N): CB 40.163 40.163 38.637 1.526 RESID 466 (N): H 8.156 8.156 8.364 -0.208 RESID 467 (P): HA 3.151 3.151 3.553 -0.402 RESID 467 (P): C 175.904 175.904 176.323 -0.419 RESID 467 (P): CA 63.989 63.989 63.826 0.163 RESID 467 (P): CB 32.526 32.526 31.979 0.547 RESID 468 (W): N 114.797 114.797 117.470 -2.673 RESID 468 (W): HA 5.066 5.066 4.550 0.516 RESID 468 (W): C 174.991 174.991 175.797 -0.806 RESID 468 (W): CA 54.548 54.548 55.910 -1.362 RESID 468 (W): CB 27.724 27.724 27.517 0.207 RESID 468 (W): H 7.018 7.018 7.778 -0.760 RESID 469 (N): N 119.414 119.414 116.809 2.605 RESID 469 (N): HA 5.193 5.193 4.864 0.329 RESID 469 (N): C 174.466 174.466 175.202 -0.736 RESID 469 (N): CA 51.313 51.313 52.244 -0.931 RESID 469 (N): CB 37.523 37.523 39.779 -2.256 RESID 469 (N): H 7.746 7.746 7.318 0.428 RESID 470 (E): N 113.846 113.846 119.516 -5.670 RESID 470 (E): HA 3.829 3.829 4.322 -0.493 RESID 470 (E): C 174.775 174.775 175.701 -0.926 RESID 470 (E): CA 57.245 57.245 56.895 0.350 RESID 470 (E): CB 27.522 27.522 28.713 -1.191 RESID 470 (E): H 8.640 8.640 8.732 -0.092 RESID 471 (H): N 108.193 108.193 113.020 -4.827 RESID 471 (H): HA 3.229 3.229 4.343 -1.114 RESID 471 (H): C 174.348 174.348 174.573 -0.225 RESID 471 (H): CA 58.844 58.844 57.534 1.310 RESID 471 (H): CB 27.130 27.130 27.673 -0.543 RESID 471 (H): H 7.338 7.338 7.399 -0.061 RESID 472 (K): N 118.919 118.919 119.079 -0.160 RESID 472 (K): HA 4.452 4.452 4.499 -0.047 RESID 472 (K): CA 55.697 55.697 55.095 0.602 RESID 472 (K): CB 31.936 31.936 32.570 -0.634 RESID 472 (K): H 7.445 7.445 8.008 -0.563 RESID 473 (P): HA 4.478 4.478 4.501 -0.023 RESID 473 (P): CA 63.510 63.510 63.449 0.061 RESID 473 (P): CB 32.465 32.465 32.414 0.051 RESID 474 (V): N 123.919 123.919 120.714 3.205 RESID 474 (V): HA 3.903 3.903 3.727 0.176 RESID 474 (V): C 172.270 172.270 176.167 -3.897 RESID 474 (V): CA 63.669 63.669 64.486 -0.817 RESID 474 (V): CB 32.444 32.444 32.114 0.330 RESID 474 (V): H 8.191 8.191 8.148 0.043 RESID 475 (K): N 113.288 113.288 115.879 -2.591 RESID 475 (K): HA 3.473 3.473 4.154 -0.681 RESID 475 (K): C 175.108 175.108 176.594 -1.486 RESID 475 (K): CA 57.277 57.277 57.160 0.117 RESID 475 (K): CB 28.773 28.773 31.949 -3.176 RESID 475 (K): H 7.177 7.177 7.854 -0.677 RESID 476 (I): N 121.770 121.770 120.056 1.714 RESID 476 (I): HA 3.707 3.707 3.971 -0.264 RESID 476 (I): C 175.026 175.026 176.046 -1.020 RESID 476 (I): CA 61.678 61.678 61.501 0.177 RESID 476 (I): CB 37.094 37.094 37.924 -0.830 RESID 476 (I): H 8.219 8.219 7.560 0.659 RESID 477 (G): N 113.319 113.319 107.280 6.039 RESID 477 (G): C 172.130 172.130 173.776 -1.646 RESID 477 (G): CA 45.654 45.654 44.352 1.302 RESID 477 (G): H 7.560 7.560 8.296 -0.736 RESID 478 (R): N 123.835 123.835 120.442 3.393 RESID 478 (R): HA 4.394 4.394 4.391 0.003 RESID 478 (R): C 175.161 175.161 176.597 -1.436 RESID 478 (R): CA 54.102 54.102 55.047 -0.945 RESID 478 (R): CB 31.940 31.940 31.275 0.665 RESID 478 (R): H 8.633 8.633 8.457 0.176 RESID 479 (D): N 118.261 118.261 117.051 1.210 RESID 479 (D): HA 4.117 4.117 4.619 -0.502 RESID 479 (D): C 178.271 178.271 177.561 0.710 RESID 479 (D): CA 56.800 56.800 54.621 2.179 RESID 479 (D): CB 44.009 44.009 40.462 3.547 RESID 479 (D): H 9.024 9.024 8.385 0.639 RESID 480 (G): N 118.424 118.424 109.996 8.428 RESID 480 (G): C 173.823 173.823 174.763 -0.940 RESID 480 (G): CA 45.333 45.333 45.793 -0.460 RESID 480 (G): H 9.769 9.769 8.925 0.844 RESID 481 (Q): N 122.776 122.776 120.622 2.154 RESID 481 (Q): HA 3.951 3.951 4.383 -0.432 RESID 481 (Q): C 174.972 174.972 175.077 -0.105 RESID 481 (Q): CA 56.047 56.047 54.980 1.067 RESID 481 (Q): CB 29.422 29.422 29.824 -0.402 RESID 481 (Q): H 8.226 8.226 7.690 0.536 RESID 482 (E): N 130.376 130.376 126.297 4.079 RESID 482 (E): HA 4.449 4.449 4.068 0.381 RESID 482 (E): C 177.101 177.101 175.781 1.320 RESID 482 (E): CA 56.839 56.839 55.293 1.546 RESID 482 (E): H 9.098 9.098 8.599 0.499 RESID 483 (I): N 126.412 126.412 126.887 -0.475 RESID 483 (I): HA 3.918 3.918 4.106 -0.188 RESID 483 (I): C 173.089 173.089 174.855 -1.766 RESID 483 (I): CA 60.178 60.178 60.197 -0.019 RESID 483 (I): CB 39.723 39.723 39.761 -0.038 RESID 483 (I): H 8.444 8.444 8.456 -0.012 RESID 484 (E): N 129.557 129.557 124.353 5.204 RESID 484 (E): HA 1.320 1.320 1.923 -0.603 RESID 484 (E): C 173.486 173.486 177.416 -3.930 RESID 484 (E): CA 57.090 57.090 55.489 1.601 RESID 484 (E): CB 29.351 29.351 30.513 -1.162 RESID 484 (E): H 6.121 6.121 8.211 -2.090 RESID 485 (L): N 123.598 123.598 125.857 -2.259 RESID 485 (L): HA 3.889 3.889 4.236 -0.347 RESID 485 (L): C 178.027 178.027 178.029 -0.002 RESID 485 (L): CA 59.850 59.850 58.730 1.120 RESID 485 (L): CB 43.257 43.257 41.467 1.790 RESID 485 (L): H 5.797 5.797 8.181 -2.384 RESID 486 (E): N 123.325 123.325 117.392 5.933 RESID 486 (E): HA 3.879 3.879 4.019 -0.140 RESID 486 (E): C 178.236 178.236 178.833 -0.597 RESID 486 (E): CA 59.841 59.841 58.772 1.069 RESID 486 (E): CB 28.316 28.316 28.418 -0.102 RESID 486 (E): H 8.935 8.935 8.831 0.104 RESID 487 (C): N 121.625 121.625 119.295 2.330 RESID 487 (C): HA 3.757 3.757 4.046 -0.289 RESID 487 (C): C 175.782 175.782 176.797 -1.015 RESID 487 (C): CA 61.972 61.972 61.211 0.761 RESID 487 (C): CB 25.537 25.537 27.346 -1.809 RESID 487 (C): H 8.172 8.172 7.725 0.447 RESID 488 (G): N 105.717 105.717 105.673 0.044 RESID 488 (G): C 174.061 174.061 174.674 -0.613 RESID 488 (G): CA 45.594 45.594 46.204 -0.610 RESID 488 (G): H 8.561 8.561 7.916 0.645 RESID 489 (T): N 118.467 118.467 117.832 0.635 RESID 489 (T): HA 3.298 3.298 3.801 -0.503 RESID 489 (T): C 175.097 175.097 176.199 -1.102 RESID 489 (T): CA 67.528 67.528 66.663 0.865 RESID 489 (T): CB 68.747 68.747 68.515 0.232 RESID 489 (T): H 7.586 7.586 6.800 0.786 RESID 490 (Q): N 117.225 117.225 119.661 -2.436 RESID 490 (Q): HA 3.647 3.647 3.953 -0.306 RESID 490 (Q): C 178.779 178.779 178.447 0.332 RESID 490 (Q): CA 58.612 58.612 58.621 -0.009 RESID 490 (Q): CB 28.322 28.322 28.154 0.168 RESID 490 (Q): H 7.846 7.846 7.527 0.319 RESID 491 (L): N 120.185 120.185 119.029 1.156 RESID 491 (L): HA 3.643 3.643 3.753 -0.110 RESID 491 (L): C 178.354 178.354 178.691 -0.337 RESID 491 (L): CA 57.801 57.801 57.737 0.064 RESID 491 (L): CB 41.620 41.620 41.092 0.528 RESID 491 (L): H 8.188 8.188 7.200 0.988 RESID 492 (C): N 115.095 115.095 115.559 -0.464 RESID 492 (C): HA 3.681 3.681 3.856 -0.175 RESID 492 (C): C 177.797 177.797 177.071 0.726 RESID 492 (C): CA 64.202 64.202 62.261 1.941 RESID 492 (C): CB 27.535 27.535 26.401 1.134 RESID 492 (C): H 7.647 7.647 7.292 0.355 RESID 493 (L): N 117.907 117.907 116.255 1.652 RESID 493 (L): HA 4.119 4.119 4.273 -0.154 RESID 493 (L): C 177.479 177.479 177.889 -0.410 RESID 493 (L): CA 56.568 56.568 56.248 0.320 RESID 493 (L): CB 41.404 41.404 41.925 -0.521 RESID 493 (L): H 7.649 7.649 7.152 0.497 RESID 494 (L): N 118.457 118.457 115.340 3.117 RESID 494 (L): HA 4.210 4.210 4.469 -0.259 RESID 494 (L): C 178.155 178.155 177.059 1.096 RESID 494 (L): CA 55.649 55.649 54.571 1.078 RESID 494 (L): CB 43.837 43.837 42.170 1.667 RESID 494 (L): H 7.559 7.559 7.199 0.360 RESID 495 (F): N 117.017 117.017 120.690 -3.673 RESID 495 (F): HA 4.249 4.249 4.486 -0.237 RESID 495 (F): CA 58.019 58.019 57.418 0.601 RESID 495 (F): CB 38.803 38.803 38.973 -0.170 RESID 495 (F): H 7.297 7.297 7.535 -0.238 RESID 496 (P): HA 4.790 4.790 4.721 0.069 RESID 496 (P): CA 60.936 60.936 61.491 -0.555 RESID 496 (P): CB 30.646 30.646 31.597 -0.951 RESID 497 (P): HA 4.487 4.487 4.534 -0.047 RESID 497 (P): C 177.429 177.429 177.229 0.200 RESID 497 (P): CA 62.386 62.386 62.499 -0.113 RESID 497 (P): CB 32.199 32.199 32.651 -0.452 RESID 498 (D): N 122.191 122.191 119.684 2.507 RESID 498 (D): HA 4.560 4.560 4.473 0.087 RESID 498 (D): C 176.583 176.583 177.568 -0.985 RESID 498 (D): CA 55.116 55.116 54.468 0.648 RESID 498 (D): CB 42.236 42.236 39.938 2.298 RESID 498 (D): H 8.708 8.708 8.803 -0.095 RESID 499 (E): N 120.236 120.236 119.531 0.705 RESID 499 (E): HA 4.330 4.330 4.169 0.161 RESID 499 (E): C 176.304 176.304 178.062 -1.758 RESID 499 (E): CA 56.341 56.341 58.174 -1.833 RESID 499 (E): CB 30.082 30.082 28.683 1.399 RESID 499 (E): H 8.590 8.590 8.640 -0.050 RESID 500 (S): N 116.795 116.795 115.554 1.241 RESID 500 (S): HA 4.442 4.442 4.356 0.086 RESID 500 (S): C 174.292 174.292 175.425 -1.133 RESID 500 (S): CA 58.382 58.382 60.488 -2.106 RESID 500 (S): CB 63.744 63.744 62.871 0.873 RESID 500 (S): H 8.297 8.297 7.813 0.484 RESID 501 (I): N 121.975 121.975 120.641 1.334 RESID 501 (I): HA 4.231 4.231 3.912 0.319 RESID 501 (I): C 175.043 175.043 176.059 -1.016 RESID 501 (I): CA 60.977 60.977 63.079 -2.102 RESID 501 (I): CB 38.957 38.957 38.490 0.467 RESID 501 (I): H 8.053 8.053 7.577 0.476 N HA C CA CB H RESID 350 (K): ----- 0.020 ----- -0.071 0.182 ----- RESID 351 (L): -1.566 -0.063 -0.403 -0.133 0.319 0.160 RESID 352 (K): -2.502 -0.210 0.317 1.171 0.331 0.257 RESID 353 (S): -1.542 0.035 0.227 -0.056 0.234 0.268 RESID 354 (V): 0.738 0.081 -0.858 -1.782 0.187 -0.171 RESID 355 (L): -1.517 -0.268 -0.682 -1.941 1.025 0.170 RESID 356 (Q): 4.180 -0.254 -1.188 -0.323 -0.413 -0.592 RESID 357 (D): 4.336 -0.507 -1.051 1.089 -3.170 1.189 RESID 358 (A): -4.015 0.098 1.432 -0.403 0.403 -1.146 RESID 359 (R): -4.388 0.030 -1.040 -0.942 1.636 -0.546 RESID 360 (F): -1.422 -0.082 -0.362 -0.443 2.033 0.691 RESID 361 (F): -1.076 -0.414 -1.070 -0.026 -0.682 -0.352 RESID 362 (L): 0.516 -0.054 -0.812 -0.731 0.765 -0.158 RESID 363 (I): 1.510 0.096 0.645 -2.782 -1.622 -0.189 RESID 364 (K): -1.392 0.012 -2.534 -3.276 -2.891 0.599 RESID 365 (S): -9.733 -1.004 3.153 -3.857 0.430 -1.684 RESID 366 (N): 3.349 0.042 ----- 0.242 -0.704 1.120 RESID 367 (N): -3.976 0.260 ----- -0.455 0.011 0.468 RESID 368 (H): ----- -0.181 1.858 0.513 1.321 ----- RESID 369 (E): 4.483 -0.168 1.159 2.176 -0.219 1.213 RESID 370 (N): -0.045 0.342 0.905 -0.985 -1.204 1.085 RESID 371 (V): 2.026 -0.015 0.346 0.977 -0.854 -0.576 RESID 372 (S): 1.646 -0.079 0.996 0.736 -0.981 0.402 RESID 373 (L): 2.499 0.069 0.826 1.206 0.186 0.244 RESID 374 (A): 1.882 0.251 3.606 0.844 1.847 0.442 RESID 375 (K): 3.404 -0.416 -0.543 1.038 1.354 0.578 RESID 376 (A): 1.296 0.092 1.160 0.160 0.713 0.191 RESID 377 (K): -1.919 0.017 0.028 0.554 0.639 1.101 RESID 378 (G): 1.862 ----- 1.652 1.831 ----- -0.167 RESID 379 (V): -2.359 0.254 0.289 -1.814 2.070 -0.608 RESID 380 (W): -5.616 0.377 -0.088 -0.111 1.059 0.385 RESID 381 (S): 5.302 ----- -3.089 1.318 1.450 -1.377 RESID 382 (T): 2.916 0.578 ----- -1.815 -0.129 0.773 RESID 383 (L): 2.162 0.237 ----- -0.525 -0.964 -0.724 RESID 384 (P): ----- 0.155 0.808 1.698 0.726 ----- RESID 385 (V): -1.691 -0.126 1.234 1.523 -0.594 0.316 RESID 386 (N): 1.200 0.056 -0.977 -1.060 -0.356 -0.505 RESID 387 (E): 5.429 -0.266 -0.411 -0.397 0.223 0.405 RESID 388 (K): -3.115 0.181 0.275 -0.322 0.097 -0.219 RESID 389 (K): -1.134 -0.031 0.282 0.322 0.253 -0.191 RESID 390 (L): 0.835 0.025 -0.054 0.485 0.061 0.485 RESID 391 (N): 0.535 0.307 0.286 0.715 -0.399 0.211 RESID 392 (L): -1.325 -0.076 ----- 0.323 -0.136 -0.275 RESID 393 (A): 0.786 -0.158 -0.485 0.680 -0.132 0.308 RESID 394 (F): 0.141 -0.177 0.918 0.431 -0.281 1.318 RESID 395 (R): -2.978 0.097 -0.494 -0.060 0.553 -0.254 RESID 396 (S): -1.403 0.160 -1.483 -0.442 0.899 -0.120 RESID 397 (A): 0.456 0.152 1.172 0.475 0.095 0.471 RESID 398 (R): 1.714 -0.081 1.576 -0.210 -0.516 -0.029 RESID 399 (S): 0.414 0.005 -0.475 -1.159 -0.367 -0.812 RESID 400 (V): 4.565 -0.457 -0.925 0.179 -1.618 0.234 RESID 401 (I): 2.390 ----- -0.888 -1.725 -2.574 0.037 RESID 402 (L): -0.746 -0.028 ----- -1.473 0.293 -0.022 RESID 403 (I): 1.714 -0.200 -0.567 0.504 -0.359 -0.181 RESID 404 (F): -2.888 ----- 2.179 1.363 2.000 -0.438 RESID 405 (S): -2.947 0.214 0.974 -1.583 -1.694 0.097 RESID 406 (V): 5.710 -0.393 0.495 0.552 -0.666 0.976 RESID 407 (R): 5.258 0.354 -3.788 -2.180 1.694 1.229 RESID 408 (E): 3.192 -0.111 -0.476 1.796 -1.694 -0.002 RESID 409 (S): -0.782 -0.123 0.626 0.806 1.244 0.826 RESID 410 (G): 2.716 ----- -0.154 0.129 ----- 1.369 RESID 411 (K): -1.463 -0.492 -0.445 -0.292 3.064 -0.465 RESID 412 (F): -5.110 0.345 0.753 -1.581 2.934 -0.120 RESID 413 (Q): -1.944 -0.134 -2.518 2.027 -0.964 -0.201 RESID 414 (G): -2.412 ----- 0.135 -0.552 ----- -0.491 RESID 415 (F): -3.503 0.036 0.419 1.652 0.159 1.503 RESID 416 (A): 2.864 -0.064 -1.385 -0.630 2.100 0.276 RESID 417 (R): -1.384 0.177 0.462 -0.930 0.651 0.242 RESID 418 (L): 0.596 0.064 1.204 0.520 2.343 0.403 RESID 419 (S): -1.259 0.435 -0.800 -1.782 0.947 0.264 RESID 420 (S): 3.497 -0.055 -1.729 0.835 2.735 0.210 RESID 421 (E): -6.765 0.140 1.272 -0.397 1.054 -0.639 RESID 422 (S): 3.828 -1.193 -0.622 -1.284 -2.217 0.752 RESID 423 (H): -3.775 0.027 ----- -0.634 0.721 -0.636 RESID 424 (H): ----- ----- ----- 1.337 1.556 ----- RESID 425 (G): 0.828 ----- ----- 0.801 ----- -0.040 RESID 426 (G): 0.792 ----- ----- -0.729 ----- 0.822 RESID 427 (S): 0.718 -0.051 ----- -0.454 -0.427 -0.012 RESID 428 (P): ----- -0.376 ----- 0.448 -0.458 ----- RESID 429 (I): 3.197 -0.414 ----- -2.159 -0.912 -0.390 RESID 430 (H): 2.860 0.186 0.616 -1.199 0.130 -0.106 RESID 431 (W): -1.346 -0.114 0.214 -0.247 1.357 -0.186 RESID 432 (V): 2.219 -0.107 1.172 0.771 -1.059 1.672 RESID 433 (L): 1.159 -0.025 ----- -0.879 0.514 0.347 RESID 434 (P): ----- -0.025 -1.300 -0.429 0.334 ----- RESID 435 (A): 1.041 -0.048 ----- 0.249 -0.825 -0.073 RESID 436 (G): 0.399 ----- -0.546 -0.076 ----- 0.100 RESID 437 (M): 0.369 0.016 0.196 -0.437 0.072 0.193 RESID 438 (S): -0.021 -0.060 ----- -0.584 -0.245 -0.694 RESID 439 (A): -1.986 -0.364 ----- 0.709 -0.862 -0.056 RESID 440 (K): ----- -0.053 0.696 -0.366 0.260 ----- RESID 441 (M): 2.901 -0.320 -1.493 1.938 -0.346 -0.028 RESID 442 (L): -1.749 -0.162 -0.988 -0.839 -1.243 -0.697 RESID 443 (G): 0.774 ----- -0.864 0.938 ----- -1.285 RESID 444 (G): -0.575 ----- ----- 0.228 ----- 0.432 RESID 445 (V): 1.836 0.332 0.615 -1.199 1.931 0.345 RESID 446 (F): 3.476 -0.904 0.604 3.351 -0.660 1.365 RESID 447 (K): -0.601 0.297 -0.555 -0.096 0.476 -1.151 RESID 448 (I): -2.620 -0.127 -1.485 -0.046 -0.790 -0.702 RESID 449 (D): -3.574 -0.025 1.283 -1.168 0.618 -0.018 RESID 450 (W): 0.546 -0.837 ----- 2.226 -0.645 0.124 RESID 451 (I): -0.302 0.150 -0.664 -0.962 0.328 0.420 RESID 452 (C): 1.629 0.083 0.891 0.102 -0.835 0.110 RESID 453 (R): 5.757 0.158 -1.494 0.046 0.228 1.610 RESID 454 (R): 0.125 -0.040 -1.975 -0.857 0.803 0.473 RESID 455 (E): -8.519 -0.069 1.015 -1.208 1.236 -0.882 RESID 456 (L): -1.752 -0.094 ----- -0.624 1.712 -0.581 RESID 457 (P): ----- -0.161 ----- 0.036 0.010 ----- RESID 458 (F): -2.043 ----- ----- -4.415 -1.910 -0.341 RESID 459 (T): ----- 0.125 0.920 0.122 -0.568 ----- RESID 460 (K): -0.651 0.147 -0.615 -0.794 0.022 -0.155 RESID 461 (S): -1.598 -0.336 0.423 -0.022 2.630 0.578 RESID 462 (A): 0.161 1.009 -1.362 0.946 0.755 -0.023 RESID 463 (H): 0.442 0.060 -0.441 -0.144 0.521 0.551 RESID 464 (L): 2.330 0.130 -0.183 0.054 -0.757 0.091 RESID 465 (T): 4.209 -0.415 -0.833 -1.626 -1.728 0.189 RESID 466 (N): -3.399 -0.001 ----- -1.963 1.526 -0.208 RESID 467 (P): ----- -0.402 -0.419 0.163 0.547 ----- RESID 468 (W): -2.673 0.516 -0.806 -1.362 0.207 -0.760 RESID 469 (N): 2.605 0.329 -0.736 -0.931 -2.256 0.428 RESID 470 (E): -5.670 -0.493 -0.926 0.350 -1.191 -0.092 RESID 471 (H): -4.827 -1.114 -0.225 1.310 -0.543 -0.061 RESID 472 (K): -0.160 -0.047 ----- 0.602 -0.634 -0.563 RESID 473 (P): ----- -0.023 ----- 0.061 0.051 ----- RESID 474 (V): 3.205 0.176 -3.897 -0.817 0.330 0.043 RESID 475 (K): -2.591 -0.681 -1.486 0.117 -3.176 -0.677 RESID 476 (I): 1.714 -0.264 -1.020 0.177 -0.830 0.659 RESID 477 (G): 6.039 ----- -1.646 1.302 ----- -0.736 RESID 478 (R): 3.393 0.003 -1.436 -0.945 0.665 0.176 RESID 479 (D): 1.210 -0.502 0.710 2.179 3.547 0.639 RESID 480 (G): 8.428 ----- -0.940 -0.460 ----- 0.844 RESID 481 (Q): 2.154 -0.432 -0.105 1.067 -0.402 0.536 RESID 482 (E): 4.079 0.381 1.320 1.546 ----- 0.499 RESID 483 (I): -0.475 -0.188 -1.766 -0.019 -0.038 -0.012 RESID 484 (E): 5.204 -0.603 -3.930 1.601 -1.162 -2.090 RESID 485 (L): -2.259 -0.347 -0.002 1.120 1.790 -2.384 RESID 486 (E): 5.933 -0.140 -0.597 1.069 -0.102 0.104 RESID 487 (C): 2.330 -0.289 -1.015 0.761 -1.809 0.447 RESID 488 (G): 0.044 ----- -0.613 -0.610 ----- 0.645 RESID 489 (T): 0.635 -0.503 -1.102 0.865 0.232 0.786 RESID 490 (Q): -2.436 -0.306 0.332 -0.009 0.168 0.319 RESID 491 (L): 1.156 -0.110 -0.337 0.064 0.528 0.988 RESID 492 (C): -0.464 -0.175 0.726 1.941 1.134 0.355 RESID 493 (L): 1.652 -0.154 -0.410 0.320 -0.521 0.497 RESID 494 (L): 3.117 -0.259 1.096 1.078 1.667 0.360 RESID 495 (F): -3.673 -0.237 ----- 0.601 -0.170 -0.238 RESID 496 (P): ----- 0.069 ----- -0.555 -0.951 ----- RESID 497 (P): ----- -0.047 0.200 -0.113 -0.452 ----- RESID 498 (D): 2.507 0.087 -0.985 0.648 2.298 -0.095 RESID 499 (E): 0.705 0.161 -1.758 -1.833 1.399 -0.050 RESID 500 (S): 1.241 0.086 -1.133 -2.106 0.873 0.484 RESID 501 (I): 1.334 0.319 -1.016 -2.102 0.467 0.476 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 139 Average Difference: -0.308 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 157 Average Difference: 0.080 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 124 Average Difference: 0.232 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 153 Average Difference: 0.083 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 141 Average Difference: -0.139 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 139 Average Difference: -0.091 +/- 0.676 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.589 -0.304 RESID 348 (T): CA 62.540 62.540 62.044 0.496 RESID 348 (T): CB 69.602 69.602 69.799 -0.197 RESID 350 (K): HA 4.170 4.170 4.313 -0.143 RESID 350 (K): CA 58.474 58.474 58.168 0.306 RESID 350 (K): CB 32.279 32.279 32.225 0.054 RESID 351 (L): N 120.213 120.213 121.130 -0.917 RESID 351 (L): HA 4.100 4.100 4.357 -0.257 RESID 351 (L): C 177.903 177.903 178.181 -0.278 RESID 351 (L): CA 57.512 57.512 57.384 0.128 RESID 351 (L): CB 41.589 41.589 40.974 0.615 RESID 351 (L): H 8.024 8.024 7.971 0.053 RESID 352 (K): N 116.917 116.917 119.435 -2.518 RESID 352 (K): HA 3.787 3.787 4.042 -0.255 RESID 352 (K): C 179.038 179.038 178.750 0.288 RESID 352 (K): CA 59.975 59.975 58.852 1.123 RESID 352 (K): CB 31.965 31.965 31.529 0.436 RESID 352 (K): H 8.058 8.058 8.537 -0.479 RESID 353 (S): N 112.249 112.249 113.219 -0.970 RESID 353 (S): HA 4.260 4.260 4.233 0.027 RESID 353 (S): C 176.897 176.897 176.587 0.310 RESID 353 (S): CA 61.161 61.161 61.104 0.057 RESID 353 (S): CB 63.077 63.077 62.916 0.161 RESID 353 (S): H 7.844 7.844 7.692 0.152 RESID 354 (V): N 119.186 119.186 117.967 1.219 RESID 354 (V): HA 4.017 4.017 3.918 0.099 RESID 354 (V): C 176.094 176.094 177.117 -1.023 RESID 354 (V): CA 63.999 63.999 65.759 -1.760 RESID 354 (V): CB 31.878 31.878 31.334 0.544 RESID 354 (V): H 7.685 7.685 7.936 -0.251 RESID 355 (L): N 115.840 115.840 117.608 -1.768 RESID 355 (L): HA 4.037 4.037 4.310 -0.273 RESID 355 (L): C 177.550 177.550 178.262 -0.712 RESID 355 (L): CA 54.949 54.949 56.866 -1.917 RESID 355 (L): CB 41.746 41.746 40.687 1.059 RESID 355 (L): H 7.422 7.422 7.266 0.156 RESID 356 (Q): N 119.443 119.443 115.390 4.053 RESID 356 (Q): HA 3.962 3.962 4.211 -0.249 RESID 356 (Q): C 175.804 175.804 176.997 -1.193 RESID 356 (Q): CA 57.267 57.267 57.627 -0.360 RESID 356 (Q): CB 28.681 28.681 29.068 -0.387 RESID 356 (Q): H 7.068 7.068 7.670 -0.602 RESID 357 (D): N 121.863 121.863 117.373 4.490 RESID 357 (D): HA 4.309 4.309 4.814 -0.505 RESID 357 (D): C 173.997 173.997 175.047 -1.050 RESID 357 (D): CA 55.237 55.237 54.153 1.085 RESID 357 (D): CB 40.328 40.328 43.526 -3.198 RESID 357 (D): H 9.042 9.042 7.803 1.239 RESID 358 (A): N 119.763 119.763 123.863 -4.100 RESID 358 (A): HA 4.611 4.611 4.565 0.046 RESID 358 (A): C 177.500 177.500 176.047 1.453 RESID 358 (A): CA 51.476 51.476 51.799 -0.323 RESID 358 (A): CB 20.108 20.108 19.736 0.372 RESID 358 (A): H 6.955 6.955 8.089 -1.134 RESID 359 (R): N 114.874 114.874 119.384 -4.510 RESID 359 (R): HA 4.623 4.623 4.592 0.031 RESID 359 (R): C 174.269 174.269 175.321 -1.052 RESID 359 (R): CA 54.279 54.279 55.225 -0.946 RESID 359 (R): CB 33.639 33.639 31.990 1.649 RESID 359 (R): H 7.749 7.749 8.205 -0.456 RESID 360 (F): N 119.607 119.607 121.122 -1.515 RESID 360 (F): HA 5.268 5.268 5.417 -0.149 RESID 360 (F): C 174.957 174.957 175.413 -0.456 RESID 360 (F): CA 56.423 56.423 56.763 -0.340 RESID 360 (F): CB 43.358 43.358 41.489 1.869 RESID 360 (F): H 8.975 8.975 8.111 0.864 RESID 361 (F): N 119.346 119.346 119.546 -0.200 RESID 361 (F): HA 4.929 4.929 5.259 -0.330 RESID 361 (F): C 173.329 173.329 174.384 -1.055 RESID 361 (F): CA 56.478 56.478 56.577 -0.099 RESID 361 (F): CB 42.471 42.471 43.363 -0.892 RESID 361 (F): H 9.111 9.111 9.323 -0.212 RESID 362 (L): N 125.607 125.607 125.096 0.511 RESID 362 (L): HA 4.604 4.604 4.687 -0.083 RESID 362 (L): C 174.016 174.016 174.848 -0.832 RESID 362 (L): CA 54.128 54.128 54.846 -0.718 RESID 362 (L): CB 44.265 44.265 43.368 0.897 RESID 362 (L): H 9.005 9.005 9.145 -0.140 RESID 363 (I): N 129.378 129.378 128.216 1.162 RESID 363 (I): HA 4.538 4.538 4.441 0.097 RESID 363 (I): C 175.051 175.051 174.436 0.615 RESID 363 (I): CA 55.741 55.741 58.485 -2.744 RESID 363 (I): CB 37.090 37.090 37.659 -0.569 RESID 363 (I): H 8.980 8.980 9.133 -0.153 RESID 364 (K): N 125.419 125.419 127.003 -1.584 RESID 364 (K): HA 5.481 5.481 4.986 0.495 RESID 364 (K): C 173.706 173.706 176.193 -2.487 RESID 364 (K): CA 50.279 50.279 54.226 -3.947 RESID 364 (K): CB 31.234 31.234 33.870 -2.636 RESID 364 (K): H 9.255 9.255 8.601 0.654 RESID 365 (S): N 105.270 105.270 114.014 -8.744 RESID 365 (S): HA 3.830 3.830 4.779 -0.949 RESID 365 (S): C 176.937 176.937 174.011 2.926 RESID 365 (S): CA 53.266 53.266 57.163 -3.897 RESID 365 (S): CB 66.038 66.038 65.722 0.316 RESID 365 (S): H 6.465 6.465 8.236 -1.771 RESID 366 (N): N 127.222 127.222 122.948 4.274 RESID 366 (N): HA 4.750 4.750 4.671 0.079 RESID 366 (N): CA 54.382 54.382 54.238 0.144 RESID 366 (N): CB 38.115 38.115 38.980 -0.865 RESID 366 (N): H 10.060 10.060 8.960 1.100 RESID 367 (N): N 112.125 112.125 115.190 -3.065 RESID 367 (N): HA 5.078 5.078 4.832 0.246 RESID 367 (N): CA 51.938 51.938 52.253 -0.315 RESID 367 (N): CB 41.274 41.274 41.098 0.176 RESID 367 (N): H 8.180 8.180 7.686 0.494 RESID 368 (H): HA 4.333 4.333 4.544 -0.211 RESID 368 (H): C 178.715 178.715 176.813 1.902 RESID 368 (H): CA 59.472 59.472 59.029 0.443 RESID 368 (H): CB 31.436 31.436 30.074 1.362 RESID 369 (E): N 124.076 124.076 119.690 4.386 RESID 369 (E): HA 4.074 4.074 4.255 -0.181 RESID 369 (E): C 180.139 180.139 178.957 1.182 RESID 369 (E): CA 61.829 61.829 59.686 2.143 RESID 369 (E): CB 28.763 28.763 28.965 -0.202 RESID 369 (E): H 10.248 10.248 9.029 1.219 RESID 370 (N): N 118.192 118.192 118.139 0.053 RESID 370 (N): HA 5.215 5.215 4.881 0.334 RESID 370 (N): C 178.685 178.685 177.757 0.928 RESID 370 (N): CA 55.950 55.950 56.986 -1.036 RESID 370 (N): CB 37.157 37.157 38.318 -1.161 RESID 370 (N): H 9.055 9.055 8.115 0.940 RESID 371 (V): N 121.762 121.762 119.673 2.089 RESID 371 (V): HA 3.969 3.969 4.028 -0.059 RESID 371 (V): C 177.322 177.322 176.937 0.385 RESID 371 (V): CA 66.705 66.705 65.498 1.207 RESID 371 (V): CB 30.971 30.971 31.915 -0.944 RESID 371 (V): H 7.195 7.195 7.844 -0.649 RESID 372 (S): N 117.428 117.428 115.894 1.534 RESID 372 (S): HA 4.056 4.056 4.066 -0.010 RESID 372 (S): C 177.806 177.806 176.539 1.267 RESID 372 (S): CA 62.119 62.119 61.455 0.664 RESID 372 (S): CB 62.027 62.027 62.946 -0.919 RESID 372 (S): H 8.386 8.386 8.009 0.377 RESID 373 (L): N 125.046 125.046 122.522 2.524 RESID 373 (L): HA 4.207 4.207 4.152 0.055 RESID 373 (L): C 178.848 178.848 177.986 0.862 RESID 373 (L): CA 58.703 58.703 57.567 1.136 RESID 373 (L): CB 42.351 42.351 42.136 0.215 RESID 373 (L): H 8.475 8.475 8.290 0.185 RESID 374 (A): N 123.286 123.286 121.537 1.749 RESID 374 (A): HA 4.816 4.816 4.586 0.230 RESID 374 (A): C 183.318 183.318 179.668 3.650 RESID 374 (A): CA 56.193 56.193 55.336 0.857 RESID 374 (A): CB 21.213 21.213 19.303 1.910 RESID 374 (A): H 8.740 8.740 8.301 0.439 RESID 375 (K): N 120.307 120.307 117.053 3.254 RESID 375 (K): HA 3.166 3.166 3.718 -0.552 RESID 375 (K): C 177.408 177.408 178.230 -0.822 RESID 375 (K): CA 59.449 59.449 58.440 1.009 RESID 375 (K): CB 32.737 32.737 31.344 1.393 RESID 375 (K): H 8.393 8.393 7.838 0.555 RESID 376 (A): N 121.591 121.591 121.351 0.240 RESID 376 (A): HA 4.259 4.259 4.148 0.111 RESID 376 (A): C 180.136 180.136 179.215 0.921 RESID 376 (A): CA 54.240 54.240 54.310 -0.070 RESID 376 (A): CB 19.323 19.323 18.468 0.855 RESID 376 (A): H 7.691 7.691 7.527 0.164 RESID 377 (K): N 113.573 113.573 115.827 -2.254 RESID 377 (K): HA 4.497 4.497 4.448 0.049 RESID 377 (K): C 177.469 177.469 177.650 -0.181 RESID 377 (K): CA 55.804 55.804 55.401 0.403 RESID 377 (K): CB 34.569 34.569 33.592 0.977 RESID 377 (K): H 8.661 8.661 7.713 0.948 RESID 378 (G): N 110.593 110.593 108.541 2.052 RESID 378 (G): C 174.883 174.883 173.205 1.678 RESID 378 (G): CA 48.078 48.078 46.124 1.954 RESID 378 (G): H 8.507 8.507 8.524 -0.017 RESID 379 (V): N 109.376 109.376 112.036 -2.660 RESID 379 (V): HA 5.845 5.845 5.594 0.251 RESID 379 (V): C 174.006 174.006 173.700 0.306 RESID 379 (V): CA 57.896 57.896 59.652 -1.756 RESID 379 (V): CB 37.372 37.372 35.335 2.037 RESID 379 (V): H 7.177 7.177 7.769 -0.592 RESID 380 (W): N 114.912 114.912 120.871 -5.959 RESID 380 (W): HA 5.597 5.597 5.236 0.361 RESID 380 (W): C 173.146 173.146 173.231 -0.085 RESID 380 (W): CA 56.650 56.650 56.713 -0.063 RESID 380 (W): CB 34.891 34.891 33.855 1.036 RESID 380 (W): H 8.967 8.967 8.784 0.183 RESID 381 (S): N 121.164 121.164 115.985 5.179 RESID 381 (S): C 169.071 169.071 172.107 -3.036 RESID 381 (S): CA 58.171 58.171 56.847 1.324 RESID 381 (S): CB 67.410 67.410 65.900 1.510 RESID 381 (S): H 5.088 5.088 6.538 -1.450 RESID 382 (T): N 118.263 118.263 115.755 2.508 RESID 382 (T): HA 4.808 4.808 4.189 0.619 RESID 382 (T): CA 58.014 58.014 59.837 -1.823 RESID 382 (T): CB 70.265 70.265 70.345 -0.080 RESID 382 (T): H 9.358 9.358 8.627 0.731 RESID 383 (L): N 122.995 122.995 120.955 2.040 RESID 383 (L): HA 4.646 4.646 4.563 0.083 RESID 383 (L): CA 53.693 53.693 54.311 -0.618 RESID 383 (L): CB 40.472 40.472 41.263 -0.791 RESID 383 (L): H 7.922 7.922 8.615 -0.693 RESID 384 (P): HA 4.412 4.412 4.186 0.226 RESID 384 (P): C 179.424 179.424 178.785 0.639 RESID 384 (P): CA 66.970 66.970 65.752 1.218 RESID 384 (P): CB 32.528 32.528 31.732 0.796 RESID 385 (V): N 117.084 117.084 116.753 0.331 RESID 385 (V): HA 3.764 3.764 3.875 -0.111 RESID 385 (V): C 178.457 178.457 177.227 1.230 RESID 385 (V): CA 66.430 66.430 65.103 1.327 RESID 385 (V): CB 31.373 31.373 31.879 -0.506 RESID 385 (V): H 8.428 8.428 8.129 0.299 RESID 386 (N): N 119.648 119.648 118.461 1.187 RESID 386 (N): HA 4.633 4.633 4.570 0.063 RESID 386 (N): C 176.591 176.591 177.635 -1.044 RESID 386 (N): CA 54.530 54.530 55.687 -1.157 RESID 386 (N): CB 37.895 37.895 38.197 -0.302 RESID 386 (N): H 7.325 7.325 7.825 -0.500 RESID 387 (E): N 125.658 125.658 120.566 5.092 RESID 387 (E): HA 3.854 3.854 4.062 -0.208 RESID 387 (E): C 177.917 177.917 178.412 -0.495 RESID 387 (E): CA 59.232 59.232 59.712 -0.480 RESID 387 (E): CB 29.608 29.608 29.411 0.197 RESID 387 (E): H 8.986 8.986 8.720 0.266 RESID 388 (K): N 116.892 116.892 119.921 -3.029 RESID 388 (K): HA 4.156 4.156 4.017 0.139 RESID 388 (K): C 178.772 178.772 178.725 0.047 RESID 388 (K): CA 59.415 59.415 59.443 -0.028 RESID 388 (K): CB 32.312 32.312 32.359 -0.047 RESID 388 (K): H 7.490 7.490 7.753 -0.263 RESID 389 (K): N 118.355 118.355 119.517 -1.162 RESID 389 (K): HA 4.004 4.004 4.063 -0.059 RESID 389 (K): C 179.471 179.471 179.189 0.282 RESID 389 (K): CA 59.629 59.629 59.347 0.282 RESID 389 (K): CB 32.627 32.627 32.458 0.169 RESID 389 (K): H 7.202 7.202 7.430 -0.228 RESID 390 (L): N 120.598 120.598 119.894 0.704 RESID 390 (L): HA 3.529 3.529 3.470 0.059 RESID 390 (L): C 178.770 178.770 178.850 -0.080 RESID 390 (L): CA 57.752 57.752 57.314 0.438 RESID 390 (L): CB 41.326 41.326 41.274 0.052 RESID 390 (L): H 8.476 8.476 8.061 0.415 RESID 391 (N): N 118.795 118.795 117.528 1.267 RESID 391 (N): HA 4.760 4.760 4.441 0.319 RESID 391 (N): C 178.298 178.298 177.894 0.404 RESID 391 (N): CA 56.637 56.637 55.894 0.743 RESID 391 (N): CB 37.921 37.921 38.515 -0.594 RESID 391 (N): H 8.327 8.327 8.177 0.150 RESID 392 (L): N 118.602 118.602 120.273 -1.671 RESID 392 (L): HA 4.065 4.065 4.182 -0.117 RESID 392 (L): CA 57.821 57.821 57.442 0.379 RESID 392 (L): CB 41.588 41.588 41.725 -0.137 RESID 392 (L): H 7.827 7.827 7.954 -0.127 RESID 393 (A): N 122.947 122.947 122.335 0.612 RESID 393 (A): HA 4.077 4.077 4.096 -0.019 RESID 393 (A): C 178.807 178.807 179.252 -0.445 RESID 393 (A): CA 55.075 55.075 54.909 0.166 RESID 393 (A): CB 18.344 18.344 18.065 0.279 RESID 393 (A): H 8.175 8.175 8.006 0.169 RESID 394 (F): N 118.422 118.422 118.139 0.283 RESID 394 (F): HA 3.943 3.943 4.107 -0.164 RESID 394 (F): C 177.226 177.226 176.308 0.918 RESID 394 (F): CA 61.467 61.467 60.995 0.472 RESID 394 (F): CB 38.916 38.916 39.173 -0.257 RESID 394 (F): H 8.874 8.874 7.572 1.302 RESID 395 (R): N 112.973 112.973 116.043 -3.070 RESID 395 (R): HA 4.084 4.084 4.061 0.023 RESID 395 (R): C 176.872 176.872 177.250 -0.378 RESID 395 (R): CA 57.090 57.090 57.015 0.075 RESID 395 (R): CB 31.083 31.083 30.133 0.950 RESID 395 (R): H 7.380 7.380 7.597 -0.217 RESID 396 (S): N 112.074 112.074 114.789 -2.715 RESID 396 (S): HA 4.538 4.538 4.399 0.139 RESID 396 (S): C 173.255 173.255 173.259 -0.004 RESID 396 (S): CA 58.687 58.687 59.941 -1.254 RESID 396 (S): CB 64.967 64.967 63.799 1.168 RESID 396 (S): H 7.595 7.595 7.744 -0.149 RESID 397 (A): N 124.284 124.284 120.704 3.580 RESID 397 (A): HA 4.649 4.649 4.571 0.078 RESID 397 (A): C 177.289 177.289 175.968 1.321 RESID 397 (A): CA 50.968 50.968 50.814 0.154 RESID 397 (A): CB 21.302 21.302 20.886 0.416 RESID 397 (A): H 7.836 7.836 7.190 0.646 RESID 398 (R): N 121.621 121.621 119.721 1.900 RESID 398 (R): HA 3.941 3.941 4.042 -0.101 RESID 398 (R): C 176.848 176.848 175.280 1.568 RESID 398 (R): CA 58.279 58.279 58.300 -0.021 RESID 398 (R): CB 30.377 30.377 30.930 -0.553 RESID 398 (R): H 8.762 8.762 8.740 0.022 RESID 399 (S): N 109.404 109.404 108.931 0.473 RESID 399 (S): HA 4.589 4.589 4.569 0.020 RESID 399 (S): C 171.564 171.564 172.017 -0.453 RESID 399 (S): CA 57.202 57.202 58.378 -1.176 RESID 399 (S): CB 66.275 66.275 66.589 -0.314 RESID 399 (S): H 7.012 7.012 7.779 -0.767 RESID 400 (V): N 126.207 126.207 121.532 4.675 RESID 400 (V): HA 4.497 4.497 4.953 -0.456 RESID 400 (V): C 173.507 173.507 174.388 -0.881 RESID 400 (V): CA 61.262 61.262 61.086 0.176 RESID 400 (V): CB 32.847 32.847 34.736 -1.889 RESID 400 (V): H 9.136 9.136 8.895 0.241 RESID 401 (I): N 128.834 128.834 126.189 2.645 RESID 401 (I): C 173.823 173.823 174.670 -0.847 RESID 401 (I): CA 57.194 57.194 58.910 -1.716 RESID 401 (I): CB 36.857 36.857 39.737 -2.880 RESID 401 (I): H 9.189 9.189 9.116 0.073 RESID 402 (L): N 126.903 126.903 127.141 -0.238 RESID 402 (L): HA 4.837 4.837 4.854 -0.017 RESID 402 (L): CA 52.450 52.450 53.895 -1.445 RESID 402 (L): CB 42.632 42.632 42.562 0.070 RESID 402 (L): H 9.174 9.174 9.119 0.055 RESID 403 (I): N 124.568 124.568 122.983 1.585 RESID 403 (I): HA 4.509 4.509 4.708 -0.199 RESID 403 (I): C 174.651 174.651 175.406 -0.755 RESID 403 (I): CA 60.833 60.833 60.380 0.453 RESID 403 (I): CB 38.998 38.998 38.849 0.149 RESID 403 (I): H 8.860 8.860 9.079 -0.219 RESID 404 (F): N 125.452 125.452 128.050 -2.598 RESID 404 (F): C 178.143 178.143 176.147 1.996 RESID 404 (F): CA 58.793 58.793 57.915 0.878 RESID 404 (F): CB 42.522 42.522 40.646 1.876 RESID 404 (F): H 8.640 8.640 9.339 -0.699 RESID 405 (S): N 114.931 114.931 115.532 -0.601 RESID 405 (S): HA 5.702 5.702 5.174 0.528 RESID 405 (S): C 174.559 174.559 172.675 1.884 RESID 405 (S): CA 56.143 56.143 57.672 -1.529 RESID 405 (S): CB 63.617 63.617 66.439 -2.822 RESID 405 (S): H 9.301 9.301 8.877 0.424 RESID 406 (V): N 131.645 131.645 121.830 9.815 RESID 406 (V): HA 3.967 3.967 4.756 -0.789 RESID 406 (V): C 177.547 177.547 176.564 0.983 RESID 406 (V): CA 62.888 62.888 60.521 2.367 RESID 406 (V): CB 31.933 31.933 33.977 -2.044 RESID 406 (V): H 9.535 9.535 7.972 1.563 RESID 407 (R): N 131.551 131.551 126.027 5.524 RESID 407 (R): HA 4.298 4.298 4.052 0.246 RESID 407 (R): C 175.157 175.157 178.988 -3.831 RESID 407 (R): CA 58.080 58.080 60.626 -2.546 RESID 407 (R): CB 31.978 31.978 30.225 1.753 RESID 407 (R): H 9.415 9.415 8.030 1.385 RESID 408 (E): N 119.693 119.693 117.083 2.610 RESID 408 (E): HA 4.151 4.151 4.286 -0.135 RESID 408 (E): C 176.444 176.444 177.146 -0.702 RESID 408 (E): CA 59.505 59.505 57.767 1.738 RESID 408 (E): CB 27.638 27.638 29.259 -1.621 RESID 408 (E): H 8.602 8.602 8.634 -0.032 RESID 409 (S): N 113.912 113.912 114.689 -0.777 RESID 409 (S): HA 4.358 4.358 4.456 -0.098 RESID 409 (S): C 176.433 176.433 175.728 0.705 RESID 409 (S): CA 59.850 59.850 58.983 0.867 RESID 409 (S): CB 64.913 64.913 63.597 1.316 RESID 409 (S): H 8.158 8.158 7.386 0.772 RESID 410 (G): N 112.529 112.529 109.793 2.736 RESID 410 (G): C 172.734 172.734 172.545 0.189 RESID 410 (G): CA 46.154 46.154 46.052 0.102 RESID 410 (G): H 9.218 9.218 7.891 1.327 RESID 411 (K): N 116.618 116.618 116.693 -0.075 RESID 411 (K): HA 4.114 4.114 3.411 0.703 RESID 411 (K): C 174.117 174.117 173.722 0.395 RESID 411 (K): CA 54.380 54.380 54.563 -0.183 RESID 411 (K): CB 38.631 38.631 35.354 3.277 RESID 411 (K): H 6.855 6.855 6.968 -0.113 RESID 412 (F): N 116.720 116.720 121.090 -4.370 RESID 412 (F): HA 5.437 5.437 4.899 0.538 RESID 412 (F): C 177.851 177.851 177.260 0.591 RESID 412 (F): CA 56.781 56.781 58.113 -1.332 RESID 412 (F): CB 42.335 42.335 39.387 2.948 RESID 412 (F): H 8.632 8.632 8.361 0.271 RESID 413 (Q): N 120.952 120.952 122.298 -1.346 RESID 413 (Q): HA 4.470 4.470 4.618 -0.148 RESID 413 (Q): C 173.679 173.679 176.288 -2.609 RESID 413 (Q): CA 58.552 58.552 55.773 2.779 RESID 413 (Q): CB 28.877 28.877 29.978 -1.101 RESID 413 (Q): H 8.707 8.707 9.354 -0.647 RESID 414 (G): N 102.673 102.673 105.953 -3.280 RESID 414 (G): C 172.030 172.030 171.867 0.163 RESID 414 (G): CA 44.474 44.474 45.104 -0.630 RESID 414 (G): H 7.359 7.359 7.880 -0.521 RESID 415 (F): N 112.044 112.044 115.408 -3.364 RESID 415 (F): HA 5.826 5.826 5.778 0.048 RESID 415 (F): C 173.285 173.285 172.699 0.586 RESID 415 (F): CA 56.479 56.479 54.860 1.619 RESID 415 (F): CB 42.376 42.376 42.290 0.086 RESID 415 (F): H 9.036 9.036 7.582 1.454 RESID 416 (A): N 123.879 123.879 120.537 3.342 RESID 416 (A): HA 4.641 4.641 4.741 -0.100 RESID 416 (A): C 173.540 173.540 174.978 -1.438 RESID 416 (A): CA 50.050 50.050 50.622 -0.572 RESID 416 (A): CB 24.314 24.314 22.118 2.196 RESID 416 (A): H 9.242 9.242 8.926 0.316 RESID 417 (R): N 121.136 121.136 122.486 -1.350 RESID 417 (R): HA 5.186 5.186 4.979 0.207 RESID 417 (R): C 175.969 175.969 175.583 0.386 RESID 417 (R): CA 53.824 53.824 54.818 -0.994 RESID 417 (R): CB 33.132 33.132 32.415 0.717 RESID 417 (R): H 8.884 8.884 8.589 0.295 RESID 418 (L): N 128.327 128.327 128.164 0.163 RESID 418 (L): HA 4.303 4.303 4.306 -0.003 RESID 418 (L): C 176.662 176.662 175.614 1.048 RESID 418 (L): CA 56.045 56.045 55.425 0.620 RESID 418 (L): CB 44.154 44.154 41.852 2.302 RESID 418 (L): H 8.977 8.977 8.576 0.401 RESID 419 (S): N 120.522 120.522 122.816 -2.294 RESID 419 (S): HA 4.985 4.985 4.675 0.310 RESID 419 (S): C 173.808 173.808 174.231 -0.423 RESID 419 (S): CA 57.791 57.791 59.807 -2.016 RESID 419 (S): CB 64.487 64.487 64.160 0.327 RESID 419 (S): H 9.082 9.082 8.891 0.191 RESID 420 (S): N 117.374 117.374 113.679 3.695 RESID 420 (S): HA 4.073 4.073 4.210 -0.137 RESID 420 (S): C 170.592 170.592 172.300 -1.708 RESID 420 (S): CA 57.619 57.619 56.941 0.678 RESID 420 (S): CB 67.048 67.048 64.773 2.275 RESID 420 (S): H 7.646 7.646 7.400 0.246 RESID 421 (E): N 113.100 113.100 120.176 -7.076 RESID 421 (E): HA 4.475 4.475 4.333 0.142 RESID 421 (E): C 178.184 178.184 176.978 1.206 RESID 421 (E): CA 55.489 55.489 55.282 0.206 RESID 421 (E): CB 31.745 31.745 30.686 1.058 RESID 421 (E): H 7.531 7.531 8.271 -0.740 RESID 422 (S): N 120.216 120.216 116.392 3.824 RESID 422 (S): HA 3.321 3.321 4.528 -1.207 RESID 422 (S): C 174.399 174.399 174.899 -0.500 RESID 422 (S): CA 57.971 57.971 59.895 -1.924 RESID 422 (S): CB 61.833 61.833 63.750 -1.917 RESID 422 (S): H 9.304 9.304 8.558 0.746 RESID 423 (H): N 118.768 118.768 124.315 -5.547 RESID 423 (H): HA 4.825 4.825 4.791 0.034 RESID 423 (H): CA 55.067 55.067 55.510 -0.443 RESID 423 (H): CB 32.920 32.920 31.599 1.321 RESID 423 (H): H 8.196 8.196 8.831 -0.635 RESID 424 (H): CA 57.006 57.006 55.984 1.022 RESID 424 (H): CB 32.071 32.071 32.248 -0.177 RESID 425 (G): N 109.164 109.164 109.583 -0.419 RESID 425 (G): CA 45.859 45.859 45.205 0.654 RESID 425 (G): H 8.445 8.445 7.940 0.505 RESID 426 (G): N 108.287 108.287 107.101 1.186 RESID 426 (G): CA 44.023 44.023 44.270 -0.247 RESID 426 (G): H 8.280 8.280 7.578 0.702 RESID 427 (S): N 117.704 117.704 115.800 1.904 RESID 427 (S): HA 4.524 4.524 4.663 -0.139 RESID 427 (S): CA 56.885 56.885 56.950 -0.065 RESID 427 (S): CB 62.560 62.560 63.032 -0.472 RESID 427 (S): H 8.323 8.323 8.285 0.038 RESID 428 (P): HA 4.176 4.176 4.559 -0.383 RESID 428 (P): CA 62.935 62.935 62.368 0.567 RESID 428 (P): CB 31.980 31.980 32.613 -0.633 RESID 429 (I): N 122.475 122.475 119.129 3.346 RESID 429 (I): HA 3.589 3.589 3.955 -0.366 RESID 429 (I): CA 58.257 58.257 60.448 -2.191 RESID 429 (I): CB 36.834 36.834 37.701 -0.867 RESID 429 (I): H 7.971 7.971 8.338 -0.367 RESID 430 (H): N 127.083 127.083 123.399 3.684 RESID 430 (H): HA 4.561 4.561 4.374 0.187 RESID 430 (H): C 174.520 174.520 174.339 0.181 RESID 430 (H): CA 54.317 54.317 55.120 -0.803 RESID 430 (H): CB 27.572 27.572 27.482 0.090 RESID 430 (H): H 8.331 8.331 8.509 -0.178 RESID 431 (W): N 121.510 121.510 123.018 -1.508 RESID 431 (W): HA 4.429 4.429 4.534 -0.105 RESID 431 (W): C 176.822 176.822 176.325 0.497 RESID 431 (W): CA 56.409 56.409 56.666 -0.257 RESID 431 (W): CB 31.328 31.328 29.796 1.532 RESID 431 (W): H 7.281 7.281 7.631 -0.350 RESID 432 (V): N 125.558 125.558 124.083 1.475 RESID 432 (V): HA 3.986 3.986 4.100 -0.114 RESID 432 (V): C 176.994 176.994 175.142 1.852 RESID 432 (V): CA 63.019 63.019 62.201 0.818 RESID 432 (V): CB 31.058 31.058 31.658 -0.600 RESID 432 (V): H 10.111 10.111 8.693 1.418 RESID 433 (L): N 131.040 131.040 129.715 1.325 RESID 433 (L): HA 4.454 4.454 4.525 -0.071 RESID 433 (L): CA 52.182 52.182 53.093 -0.911 RESID 433 (L): CB 41.421 41.421 40.871 0.550 RESID 433 (L): H 8.648 8.648 8.216 0.432 RESID 434 (P): HA 4.465 4.465 4.502 -0.037 RESID 434 (P): C 175.318 175.318 176.378 -1.060 RESID 434 (P): CA 61.780 61.780 62.240 -0.460 RESID 434 (P): CB 32.495 32.495 32.213 0.282 RESID 435 (A): N 124.253 124.253 123.207 1.046 RESID 435 (A): HA 4.101 4.101 4.190 -0.089 RESID 435 (A): CA 53.801 53.801 53.430 0.371 RESID 435 (A): CB 17.937 17.937 18.914 -0.977 RESID 435 (A): H 8.430 8.430 8.483 -0.053 RESID 436 (G): N 110.835 110.835 109.875 0.960 RESID 436 (G): C 173.989 173.989 174.375 -0.386 RESID 436 (G): CA 45.132 45.132 45.638 -0.506 RESID 436 (G): H 8.651 8.651 8.425 0.226 RESID 437 (M): N 120.075 120.075 118.922 1.153 RESID 437 (M): HA 4.631 4.631 4.702 -0.071 RESID 437 (M): C 174.776 174.776 174.549 0.227 RESID 437 (M): CA 55.293 55.293 54.568 0.725 RESID 437 (M): CB 34.209 34.209 36.095 -1.886 RESID 437 (M): H 7.912 7.912 7.445 0.467 RESID 438 (S): N 116.658 116.658 115.611 1.047 RESID 438 (S): HA 4.639 4.639 4.761 -0.122 RESID 438 (S): CA 56.132 56.132 56.573 -0.441 RESID 438 (S): CB 65.401 65.401 65.820 -0.419 RESID 438 (S): H 7.761 7.761 8.613 -0.852 RESID 439 (A): N 124.466 124.466 125.360 -0.894 RESID 439 (A): HA 3.895 3.895 4.285 -0.390 RESID 439 (A): CA 54.959 54.959 54.222 0.737 RESID 439 (A): CB 17.885 17.885 18.739 -0.854 RESID 439 (A): H 8.866 8.866 8.882 -0.016 RESID 440 (K): HA 4.090 4.090 4.130 -0.040 RESID 440 (K): C 178.368 178.368 177.620 0.748 RESID 440 (K): CA 57.505 57.505 57.853 -0.348 RESID 440 (K): CB 31.982 31.982 31.608 0.374 RESID 441 (M): N 118.750 118.750 116.453 2.297 RESID 441 (M): HA 4.027 4.027 4.334 -0.307 RESID 441 (M): C 174.546 174.546 175.595 -1.049 RESID 441 (M): CA 57.821 57.821 56.138 1.683 RESID 441 (M): CB 32.662 32.662 33.140 -0.478 RESID 441 (M): H 7.576 7.576 7.552 0.024 RESID 442 (L): N 115.410 115.410 117.155 -1.745 RESID 442 (L): HA 4.370 4.370 4.561 -0.191 RESID 442 (L): C 176.962 176.962 177.844 -0.882 RESID 442 (L): CA 52.652 52.652 53.382 -0.730 RESID 442 (L): CB 41.981 41.981 43.450 -1.469 RESID 442 (L): H 6.724 6.724 7.666 -0.942 RESID 443 (G): N 105.176 105.176 104.370 0.806 RESID 443 (G): C 174.610 174.610 175.207 -0.597 RESID 443 (G): CA 46.079 46.079 44.926 1.153 RESID 443 (G): H 7.438 7.438 8.726 -1.288 RESID 444 (G): N 109.055 109.055 109.547 -0.492 RESID 444 (G): CA 44.137 44.137 43.935 0.202 RESID 444 (G): H 8.304 8.304 7.834 0.470 RESID 445 (V): N 125.230 125.230 124.910 0.320 RESID 445 (V): HA 4.364 4.364 4.240 0.124 RESID 445 (V): C 176.063 176.063 175.377 0.686 RESID 445 (V): CA 62.295 62.295 63.967 -1.672 RESID 445 (V): CB 33.835 33.835 31.824 2.011 RESID 445 (V): H 8.420 8.420 8.225 0.195 RESID 446 (F): N 128.288 128.288 124.847 3.441 RESID 446 (F): HA 4.186 4.186 5.095 -0.909 RESID 446 (F): C 175.552 175.552 174.980 0.572 RESID 446 (F): CA 57.493 57.493 54.331 3.162 RESID 446 (F): CB 40.854 40.854 41.745 -0.890 RESID 446 (F): H 9.746 9.746 8.445 1.301 RESID 447 (K): N 121.242 121.242 121.711 -0.469 RESID 447 (K): HA 4.824 4.824 4.680 0.144 RESID 447 (K): C 175.923 175.923 176.558 -0.635 RESID 447 (K): CA 55.854 55.854 55.896 -0.042 RESID 447 (K): CB 32.844 32.844 32.507 0.337 RESID 447 (K): H 7.908 7.908 9.037 -1.129 RESID 448 (I): N 115.630 115.630 117.145 -1.515 RESID 448 (I): HA 4.969 4.969 5.168 -0.199 RESID 448 (I): C 173.097 173.097 174.482 -1.385 RESID 448 (I): CA 58.813 58.813 58.657 0.156 RESID 448 (I): CB 41.425 41.425 42.512 -1.087 RESID 448 (I): H 7.946 7.946 8.687 -0.741 RESID 449 (D): N 121.577 121.577 123.439 -1.862 RESID 449 (D): HA 4.996 4.996 4.971 0.025 RESID 449 (D): C 176.268 176.268 174.982 1.286 RESID 449 (D): CA 51.643 51.643 52.211 -0.568 RESID 449 (D): CB 42.446 42.446 42.613 -0.167 RESID 449 (D): H 8.754 8.754 8.516 0.238 RESID 450 (W): N 125.397 125.397 126.598 -1.201 RESID 450 (W): HA 3.676 3.676 4.592 -0.916 RESID 450 (W): CA 60.033 60.033 57.625 2.408 RESID 450 (W): CB 28.325 28.325 28.587 -0.261 RESID 450 (W): H 8.797 8.797 8.732 0.065 RESID 451 (I): N 124.531 124.531 123.946 0.585 RESID 451 (I): HA 4.010 4.010 3.767 0.243 RESID 451 (I): C 175.318 175.318 176.183 -0.865 RESID 451 (I): CA 60.491 60.491 61.736 -1.245 RESID 451 (I): CB 37.701 37.701 37.334 0.367 RESID 451 (I): H 8.273 8.273 7.725 0.548 RESID 452 (C): N 117.664 117.664 116.252 1.412 RESID 452 (C): HA 4.628 4.628 4.469 0.159 RESID 452 (C): C 174.202 174.202 173.866 0.336 RESID 452 (C): CA 57.840 57.840 57.396 0.444 RESID 452 (C): CB 29.961 29.961 30.418 -0.457 RESID 452 (C): H 7.285 7.285 7.004 0.281 RESID 453 (R): N 128.982 128.982 125.431 3.551 RESID 453 (R): HA 4.416 4.416 4.248 0.168 RESID 453 (R): C 174.678 174.678 176.186 -1.508 RESID 453 (R): CA 55.640 55.640 55.865 -0.225 RESID 453 (R): CB 30.220 30.220 30.048 0.172 RESID 453 (R): H 10.215 10.215 8.766 1.449 RESID 454 (R): N 120.916 120.916 120.414 0.502 RESID 454 (R): HA 4.356 4.356 4.355 0.001 RESID 454 (R): C 173.386 173.386 175.161 -1.775 RESID 454 (R): CA 54.518 54.518 55.252 -0.734 RESID 454 (R): CB 31.606 31.606 30.902 0.704 RESID 454 (R): H 7.945 7.945 7.372 0.573 RESID 455 (E): N 112.822 112.822 120.244 -7.422 RESID 455 (E): HA 4.868 4.868 4.860 0.008 RESID 455 (E): C 176.634 176.634 175.447 1.187 RESID 455 (E): CA 54.720 54.720 55.768 -1.048 RESID 455 (E): CB 32.356 32.356 31.188 1.168 RESID 455 (E): H 7.671 7.671 8.492 -0.821 RESID 456 (L): N 119.458 119.458 121.302 -1.844 RESID 456 (L): HA 4.853 4.853 4.898 -0.045 RESID 456 (L): CA 51.287 51.287 51.907 -0.620 RESID 456 (L): CB 46.628 46.628 44.916 1.712 RESID 456 (L): H 8.453 8.453 8.920 -0.467 RESID 457 (P): HA 4.530 4.530 4.420 0.110 RESID 457 (P): CA 62.479 62.479 62.336 0.143 RESID 457 (P): CB 32.473 32.473 32.352 0.121 RESID 458 (F): N 120.576 120.576 120.190 0.386 RESID 458 (F): CA 55.691 55.691 59.918 -4.227 RESID 458 (F): CB 36.917 36.917 38.094 -1.177 RESID 458 (F): H 8.320 8.320 8.064 0.256 RESID 459 (T): HA 4.079 4.079 4.129 -0.050 RESID 459 (T): C 177.026 177.026 176.491 0.535 RESID 459 (T): CA 64.501 64.501 65.272 -0.771 RESID 459 (T): CB 67.918 67.918 68.614 -0.696 RESID 460 (K): N 118.182 118.182 119.281 -1.099 RESID 460 (K): HA 4.454 4.454 4.430 0.024 RESID 460 (K): C 176.118 176.118 177.359 -1.241 RESID 460 (K): CA 56.535 56.535 57.059 -0.523 RESID 460 (K): CB 32.646 32.646 32.514 0.132 RESID 460 (K): H 7.579 7.579 7.871 -0.292 RESID 461 (S): N 110.236 110.236 112.463 -2.227 RESID 461 (S): HA 4.188 4.188 4.388 -0.200 RESID 461 (S): C 175.657 175.657 174.835 0.822 RESID 461 (S): CA 57.480 57.480 57.622 -0.142 RESID 461 (S): CB 65.325 65.325 63.759 1.566 RESID 461 (S): H 7.909 7.909 7.656 0.253 RESID 462 (A): N 125.683 125.683 126.014 -0.331 RESID 462 (A): HA 4.195 4.195 3.999 0.196 RESID 462 (A): C 176.529 176.529 177.822 -1.293 RESID 462 (A): CA 55.042 55.042 54.732 0.310 RESID 462 (A): CB 19.050 19.050 18.712 0.338 RESID 462 (A): H 7.239 7.239 7.343 -0.104 RESID 463 (H): N 113.243 113.243 113.010 0.233 RESID 463 (H): HA 4.528 4.528 4.486 0.042 RESID 463 (H): C 175.092 175.092 175.357 -0.265 RESID 463 (H): CA 56.056 56.056 56.093 -0.037 RESID 463 (H): CB 29.834 29.834 29.140 0.694 RESID 463 (H): H 8.861 8.861 8.286 0.575 RESID 464 (L): N 122.985 122.985 121.590 1.395 RESID 464 (L): HA 4.412 4.412 4.421 -0.009 RESID 464 (L): C 175.610 175.610 175.969 -0.359 RESID 464 (L): CA 53.847 53.847 54.540 -0.693 RESID 464 (L): CB 42.179 42.179 42.844 -0.665 RESID 464 (L): H 7.357 7.357 7.251 0.106 RESID 465 (T): N 114.363 114.363 110.936 3.427 RESID 465 (T): HA 4.320 4.320 4.777 -0.457 RESID 465 (T): C 172.534 172.534 173.024 -0.490 RESID 465 (T): CA 58.703 58.703 59.798 -1.095 RESID 465 (T): CB 70.248 70.248 72.455 -2.207 RESID 465 (T): H 8.111 8.111 7.975 0.136 RESID 466 (N): N 116.730 116.730 118.192 -1.462 RESID 466 (N): HA 5.118 5.118 5.001 0.117 RESID 466 (N): CA 48.289 48.289 49.517 -1.228 RESID 466 (N): CB 40.163 40.163 37.958 2.205 RESID 466 (N): H 8.156 8.156 7.988 0.168 RESID 467 (P): HA 3.151 3.151 3.327 -0.176 RESID 467 (P): C 175.904 175.904 175.976 -0.072 RESID 467 (P): CA 63.989 63.989 63.582 0.407 RESID 467 (P): CB 32.526 32.526 31.831 0.695 RESID 468 (W): N 114.797 114.797 117.052 -2.255 RESID 468 (W): HA 5.066 5.066 4.551 0.515 RESID 468 (W): C 174.991 174.991 175.634 -0.643 RESID 468 (W): CA 54.548 54.548 55.997 -1.449 RESID 468 (W): CB 27.724 27.724 27.752 -0.028 RESID 468 (W): H 7.018 7.018 7.740 -0.722 RESID 469 (N): N 119.414 119.414 117.249 2.165 RESID 469 (N): HA 5.193 5.193 4.814 0.379 RESID 469 (N): C 174.466 174.466 174.673 -0.207 RESID 469 (N): CA 51.313 51.313 52.407 -1.093 RESID 469 (N): CB 37.523 37.523 39.838 -2.315 RESID 469 (N): H 7.746 7.746 7.319 0.427 RESID 470 (E): N 113.846 113.846 119.269 -5.423 RESID 470 (E): HA 3.829 3.829 4.305 -0.476 RESID 470 (E): C 174.775 174.775 176.351 -1.576 RESID 470 (E): CA 57.245 57.245 56.708 0.537 RESID 470 (E): CB 27.522 27.522 28.299 -0.777 RESID 470 (E): H 8.640 8.640 8.753 -0.113 RESID 471 (H): N 108.193 108.193 114.278 -6.085 RESID 471 (H): HA 3.229 3.229 4.245 -1.016 RESID 471 (H): C 174.348 174.348 174.099 0.249 RESID 471 (H): CA 58.844 58.844 57.667 1.177 RESID 471 (H): CB 27.130 27.130 27.568 -0.438 RESID 471 (H): H 7.338 7.338 7.648 -0.310 RESID 472 (K): N 118.919 118.919 119.186 -0.267 RESID 472 (K): HA 4.452 4.452 4.418 0.034 RESID 472 (K): CA 55.697 55.697 55.401 0.296 RESID 472 (K): CB 31.936 31.936 32.474 -0.537 RESID 472 (K): H 7.445 7.445 7.925 -0.480 RESID 473 (P): HA 4.478 4.478 4.338 0.140 RESID 473 (P): CA 63.510 63.510 63.364 0.146 RESID 473 (P): CB 32.465 32.465 32.194 0.271 RESID 474 (V): N 123.919 123.919 122.519 1.400 RESID 474 (V): HA 3.903 3.903 3.673 0.230 RESID 474 (V): C 172.270 172.270 176.367 -4.097 RESID 474 (V): CA 63.669 63.669 64.621 -0.952 RESID 474 (V): CB 32.444 32.444 31.980 0.465 RESID 474 (V): H 8.191 8.191 8.143 0.048 RESID 475 (K): N 113.288 113.288 116.942 -3.654 RESID 475 (K): HA 3.473 3.473 3.482 -0.009 RESID 475 (K): C 175.108 175.108 176.515 -1.407 RESID 475 (K): CA 57.277 57.277 57.051 0.226 RESID 475 (K): CB 28.773 28.773 31.291 -2.518 RESID 475 (K): H 7.177 7.177 7.706 -0.529 RESID 476 (I): N 121.770 121.770 119.892 1.878 RESID 476 (I): HA 3.707 3.707 3.918 -0.211 RESID 476 (I): C 175.026 175.026 175.944 -0.918 RESID 476 (I): CA 61.678 61.678 61.431 0.247 RESID 476 (I): CB 37.094 37.094 37.928 -0.834 RESID 476 (I): H 8.219 8.219 7.502 0.717 RESID 477 (G): N 113.319 113.319 107.721 5.598 RESID 477 (G): C 172.130 172.130 173.344 -1.214 RESID 477 (G): CA 45.654 45.654 44.225 1.429 RESID 477 (G): H 7.560 7.560 8.193 -0.633 RESID 478 (R): N 123.835 123.835 119.732 4.103 RESID 478 (R): HA 4.394 4.394 4.419 -0.025 RESID 478 (R): C 175.161 175.161 176.598 -1.437 RESID 478 (R): CA 54.102 54.102 55.300 -1.198 RESID 478 (R): CB 31.940 31.940 30.998 0.942 RESID 478 (R): H 8.633 8.633 8.398 0.235 RESID 479 (D): N 118.261 118.261 117.030 1.231 RESID 479 (D): HA 4.117 4.117 4.699 -0.582 RESID 479 (D): C 178.271 178.271 177.592 0.679 RESID 479 (D): CA 56.800 56.800 54.521 2.279 RESID 479 (D): CB 44.009 44.009 40.535 3.474 RESID 479 (D): H 9.024 9.024 8.380 0.644 RESID 480 (G): N 118.424 118.424 109.691 8.733 RESID 480 (G): C 173.823 173.823 174.933 -1.110 RESID 480 (G): CA 45.333 45.333 45.734 -0.401 RESID 480 (G): H 9.769 9.769 8.973 0.796 RESID 481 (Q): N 122.776 122.776 121.165 1.611 RESID 481 (Q): HA 3.951 3.951 4.407 -0.456 RESID 481 (Q): C 174.972 174.972 175.034 -0.062 RESID 481 (Q): CA 56.047 56.047 55.203 0.844 RESID 481 (Q): CB 29.422 29.422 29.657 -0.235 RESID 481 (Q): H 8.226 8.226 7.714 0.512 RESID 482 (E): N 130.376 130.376 127.389 2.987 RESID 482 (E): HA 4.449 4.449 3.935 0.514 RESID 482 (E): C 177.101 177.101 175.676 1.425 RESID 482 (E): CA 56.839 56.839 55.304 1.535 RESID 482 (E): H 9.098 9.098 8.645 0.453 RESID 483 (I): N 126.412 126.412 126.530 -0.118 RESID 483 (I): HA 3.918 3.918 4.006 -0.088 RESID 483 (I): C 173.089 173.089 175.723 -2.634 RESID 483 (I): CA 60.178 60.178 61.071 -0.893 RESID 483 (I): CB 39.723 39.723 39.383 0.340 RESID 483 (I): H 8.444 8.444 8.101 0.343 RESID 484 (E): N 129.557 129.557 124.389 5.168 RESID 484 (E): HA 1.320 1.320 2.027 -0.707 RESID 484 (E): C 173.486 173.486 177.259 -3.773 RESID 484 (E): CA 57.090 57.090 55.832 1.258 RESID 484 (E): CB 29.351 29.351 30.496 -1.145 RESID 484 (E): H 6.121 6.121 7.999 -1.878 RESID 485 (L): N 123.598 123.598 125.559 -1.961 RESID 485 (L): HA 3.889 3.889 4.260 -0.371 RESID 485 (L): C 178.027 178.027 178.149 -0.122 RESID 485 (L): CA 59.850 59.850 58.734 1.116 RESID 485 (L): CB 43.257 43.257 41.423 1.834 RESID 485 (L): H 5.797 5.797 8.231 -2.434 RESID 486 (E): N 123.325 123.325 117.453 5.872 RESID 486 (E): HA 3.879 3.879 4.026 -0.147 RESID 486 (E): C 178.236 178.236 178.698 -0.462 RESID 486 (E): CA 59.841 59.841 58.810 1.031 RESID 486 (E): CB 28.316 28.316 28.389 -0.073 RESID 486 (E): H 8.935 8.935 8.840 0.095 RESID 487 (C): N 121.625 121.625 120.200 1.425 RESID 487 (C): HA 3.757 3.757 3.991 -0.234 RESID 487 (C): C 175.782 175.782 176.428 -0.646 RESID 487 (C): CA 61.972 61.972 62.628 -0.656 RESID 487 (C): CB 25.537 25.537 27.420 -1.883 RESID 487 (C): H 8.172 8.172 7.775 0.397 RESID 488 (G): N 105.717 105.717 105.661 0.056 RESID 488 (G): C 174.061 174.061 174.331 -0.270 RESID 488 (G): CA 45.594 45.594 46.378 -0.784 RESID 488 (G): H 8.561 8.561 7.967 0.594 RESID 489 (T): N 118.467 118.467 118.013 0.454 RESID 489 (T): HA 3.298 3.298 3.763 -0.465 RESID 489 (T): C 175.097 175.097 176.308 -1.211 RESID 489 (T): CA 67.528 67.528 67.044 0.484 RESID 489 (T): CB 68.747 68.747 68.506 0.241 RESID 489 (T): H 7.586 7.586 6.852 0.734 RESID 490 (Q): N 117.225 117.225 119.693 -2.468 RESID 490 (Q): HA 3.647 3.647 3.950 -0.303 RESID 490 (Q): C 178.779 178.779 178.360 0.419 RESID 490 (Q): CA 58.612 58.612 58.693 -0.081 RESID 490 (Q): CB 28.322 28.322 28.286 0.036 RESID 490 (Q): H 7.846 7.846 7.475 0.371 RESID 491 (L): N 120.185 120.185 118.783 1.402 RESID 491 (L): HA 3.643 3.643 3.870 -0.227 RESID 491 (L): C 178.354 178.354 178.594 -0.240 RESID 491 (L): CA 57.801 57.801 57.353 0.448 RESID 491 (L): CB 41.620 41.620 41.180 0.440 RESID 491 (L): H 8.188 8.188 7.255 0.933 RESID 492 (C): N 115.095 115.095 115.627 -0.532 RESID 492 (C): HA 3.681 3.681 3.825 -0.144 RESID 492 (C): C 177.797 177.797 176.689 1.108 RESID 492 (C): CA 64.202 64.202 62.674 1.528 RESID 492 (C): CB 27.535 27.535 26.933 0.602 RESID 492 (C): H 7.647 7.647 7.279 0.368 RESID 493 (L): N 117.907 117.907 116.912 0.995 RESID 493 (L): HA 4.119 4.119 4.289 -0.170 RESID 493 (L): C 177.479 177.479 177.757 -0.278 RESID 493 (L): CA 56.568 56.568 56.020 0.548 RESID 493 (L): CB 41.404 41.404 42.020 -0.616 RESID 493 (L): H 7.649 7.649 7.174 0.475 RESID 494 (L): N 118.457 118.457 115.378 3.079 RESID 494 (L): HA 4.210 4.210 4.492 -0.282 RESID 494 (L): C 178.155 178.155 177.076 1.079 RESID 494 (L): CA 55.649 55.649 54.590 1.059 RESID 494 (L): CB 43.837 43.837 42.185 1.652 RESID 494 (L): H 7.559 7.559 7.211 0.348 RESID 495 (F): N 117.017 117.017 120.678 -3.661 RESID 495 (F): HA 4.249 4.249 4.500 -0.251 RESID 495 (F): CA 58.019 58.019 57.395 0.624 RESID 495 (F): CB 38.803 38.803 38.993 -0.190 RESID 495 (F): H 7.297 7.297 7.554 -0.257 RESID 496 (P): HA 4.790 4.790 4.709 0.081 RESID 496 (P): CA 60.936 60.936 61.532 -0.596 RESID 496 (P): CB 30.646 30.646 31.429 -0.783 RESID 497 (P): HA 4.487 4.487 4.539 -0.052 RESID 497 (P): C 177.429 177.429 177.209 0.220 RESID 497 (P): CA 62.386 62.386 62.476 -0.090 RESID 497 (P): CB 32.199 32.199 32.709 -0.510 RESID 498 (D): N 122.191 122.191 120.007 2.184 RESID 498 (D): HA 4.560 4.560 4.444 0.116 RESID 498 (D): C 176.583 176.583 177.740 -1.157 RESID 498 (D): CA 55.116 55.116 54.479 0.637 RESID 498 (D): CB 42.236 42.236 39.768 2.468 RESID 498 (D): H 8.708 8.708 8.830 -0.122 RESID 499 (E): N 120.236 120.236 120.067 0.169 RESID 499 (E): HA 4.330 4.330 4.159 0.171 RESID 499 (E): C 176.304 176.304 177.525 -1.221 RESID 499 (E): CA 56.341 56.341 58.492 -2.151 RESID 499 (E): CB 30.082 30.082 29.131 0.951 RESID 499 (E): H 8.590 8.590 8.793 -0.203 RESID 500 (S): N 116.795 116.795 114.188 2.607 RESID 500 (S): HA 4.442 4.442 4.319 0.123 RESID 500 (S): C 174.292 174.292 175.554 -1.262 RESID 500 (S): CA 58.382 58.382 60.386 -2.004 RESID 500 (S): CB 63.744 63.744 63.597 0.146 RESID 500 (S): H 8.297 8.297 8.058 0.239 RESID 501 (I): N 121.975 121.975 120.538 1.437 RESID 501 (I): HA 4.231 4.231 4.023 0.208 RESID 501 (I): C 175.043 175.043 176.491 -1.448 RESID 501 (I): CA 60.977 60.977 62.006 -1.029 RESID 501 (I): CB 38.957 38.957 38.629 0.328 RESID 501 (I): H 8.053 8.053 7.664 0.389 N HA C CA CB H RESID 350 (K): ----- -0.143 ----- 0.306 0.054 ----- RESID 351 (L): -0.917 -0.257 -0.278 0.128 0.615 0.053 RESID 352 (K): -2.518 -0.255 0.288 1.123 0.436 -0.479 RESID 353 (S): -0.970 0.027 0.310 0.057 0.161 0.152 RESID 354 (V): 1.219 0.099 -1.023 -1.760 0.544 -0.251 RESID 355 (L): -1.768 -0.273 -0.712 -1.917 1.059 0.156 RESID 356 (Q): 4.053 -0.249 -1.193 -0.360 -0.387 -0.602 RESID 357 (D): 4.490 -0.505 -1.050 1.085 -3.198 1.239 RESID 358 (A): -4.100 0.046 1.453 -0.323 0.372 -1.134 RESID 359 (R): -4.510 0.031 -1.052 -0.946 1.649 -0.456 RESID 360 (F): -1.515 -0.149 -0.456 -0.340 1.869 0.864 RESID 361 (F): -0.200 -0.330 -1.055 -0.099 -0.892 -0.212 RESID 362 (L): 0.511 -0.083 -0.832 -0.718 0.897 -0.140 RESID 363 (I): 1.162 0.097 0.615 -2.744 -0.569 -0.153 RESID 364 (K): -1.584 0.495 -2.487 -3.947 -2.636 0.654 RESID 365 (S): -8.744 -0.949 2.926 -3.897 0.316 -1.771 RESID 366 (N): 4.274 0.079 ----- 0.144 -0.865 1.100 RESID 367 (N): -3.065 0.246 ----- -0.315 0.176 0.494 RESID 368 (H): ----- -0.211 1.902 0.443 1.362 ----- RESID 369 (E): 4.386 -0.181 1.182 2.143 -0.202 1.219 RESID 370 (N): 0.053 0.334 0.928 -1.036 -1.161 0.940 RESID 371 (V): 2.089 -0.059 0.385 1.207 -0.944 -0.649 RESID 372 (S): 1.534 -0.010 1.267 0.664 -0.919 0.377 RESID 373 (L): 2.524 0.055 0.862 1.136 0.215 0.185 RESID 374 (A): 1.749 0.230 3.650 0.857 1.910 0.439 RESID 375 (K): 3.254 -0.552 -0.822 1.009 1.393 0.555 RESID 376 (A): 0.240 0.111 0.921 -0.070 0.855 0.164 RESID 377 (K): -2.254 0.049 -0.181 0.403 0.977 0.948 RESID 378 (G): 2.052 ----- 1.678 1.954 ----- -0.017 RESID 379 (V): -2.660 0.251 0.306 -1.756 2.037 -0.592 RESID 380 (W): -5.959 0.361 -0.085 -0.063 1.036 0.183 RESID 381 (S): 5.179 ----- -3.036 1.324 1.510 -1.450 RESID 382 (T): 2.508 0.619 ----- -1.823 -0.080 0.731 RESID 383 (L): 2.040 0.083 ----- -0.618 -0.791 -0.693 RESID 384 (P): ----- 0.226 0.639 1.218 0.796 ----- RESID 385 (V): 0.331 -0.111 1.230 1.327 -0.506 0.299 RESID 386 (N): 1.187 0.063 -1.044 -1.157 -0.302 -0.500 RESID 387 (E): 5.092 -0.208 -0.495 -0.480 0.197 0.266 RESID 388 (K): -3.029 0.139 0.047 -0.028 -0.047 -0.263 RESID 389 (K): -1.162 -0.059 0.282 0.282 0.169 -0.228 RESID 390 (L): 0.704 0.059 -0.080 0.438 0.052 0.415 RESID 391 (N): 1.267 0.319 0.404 0.743 -0.594 0.150 RESID 392 (L): -1.671 -0.117 ----- 0.379 -0.137 -0.127 RESID 393 (A): 0.612 -0.019 -0.445 0.166 0.279 0.169 RESID 394 (F): 0.283 -0.164 0.918 0.472 -0.257 1.302 RESID 395 (R): -3.070 0.023 -0.378 0.075 0.950 -0.217 RESID 396 (S): -2.715 0.139 -0.004 -1.254 1.168 -0.149 RESID 397 (A): 3.580 0.078 1.321 0.154 0.416 0.646 RESID 398 (R): 1.900 -0.101 1.568 -0.021 -0.553 0.022 RESID 399 (S): 0.473 0.020 -0.453 -1.176 -0.314 -0.767 RESID 400 (V): 4.675 -0.456 -0.881 0.176 -1.889 0.241 RESID 401 (I): 2.645 ----- -0.847 -1.716 -2.880 0.073 RESID 402 (L): -0.238 -0.017 ----- -1.445 0.070 0.055 RESID 403 (I): 1.585 -0.199 -0.755 0.453 0.149 -0.219 RESID 404 (F): -2.598 ----- 1.996 0.878 1.876 -0.699 RESID 405 (S): -0.601 0.528 1.884 -1.529 -2.822 0.424 RESID 406 (V): 9.815 -0.789 0.983 2.367 -2.044 1.563 RESID 407 (R): 5.524 0.246 -3.831 -2.546 1.753 1.385 RESID 408 (E): 2.610 -0.135 -0.702 1.738 -1.621 -0.032 RESID 409 (S): -0.777 -0.098 0.705 0.867 1.316 0.772 RESID 410 (G): 2.736 ----- 0.189 0.102 ----- 1.327 RESID 411 (K): -0.075 0.703 0.395 -0.183 3.277 -0.113 RESID 412 (F): -4.370 0.538 0.591 -1.332 2.948 0.271 RESID 413 (Q): -1.346 -0.148 -2.609 2.779 -1.101 -0.647 RESID 414 (G): -3.280 ----- 0.163 -0.630 ----- -0.521 RESID 415 (F): -3.364 0.048 0.586 1.619 0.086 1.454 RESID 416 (A): 3.342 -0.100 -1.438 -0.572 2.196 0.316 RESID 417 (R): -1.350 0.207 0.386 -0.994 0.717 0.295 RESID 418 (L): 0.163 -0.003 1.048 0.620 2.302 0.401 RESID 419 (S): -2.294 0.310 -0.423 -2.016 0.327 0.191 RESID 420 (S): 3.695 -0.137 -1.708 0.678 2.275 0.246 RESID 421 (E): -7.076 0.142 1.206 0.206 1.058 -0.740 RESID 422 (S): 3.824 -1.207 -0.500 -1.924 -1.917 0.746 RESID 423 (H): -5.547 0.034 ----- -0.443 1.321 -0.635 RESID 424 (H): ----- ----- ----- 1.022 -0.177 ----- RESID 425 (G): -0.419 ----- ----- 0.654 ----- 0.505 RESID 426 (G): 1.186 ----- ----- -0.247 ----- 0.702 RESID 427 (S): 1.904 -0.139 ----- -0.065 -0.472 0.038 RESID 428 (P): ----- -0.383 ----- 0.567 -0.633 ----- RESID 429 (I): 3.346 -0.366 ----- -2.191 -0.867 -0.367 RESID 430 (H): 3.684 0.187 0.181 -0.803 0.090 -0.178 RESID 431 (W): -1.508 -0.105 0.497 -0.257 1.532 -0.350 RESID 432 (V): 1.475 -0.114 1.852 0.818 -0.600 1.418 RESID 433 (L): 1.325 -0.071 ----- -0.911 0.550 0.432 RESID 434 (P): ----- -0.037 -1.060 -0.460 0.282 ----- RESID 435 (A): 1.046 -0.089 ----- 0.371 -0.977 -0.053 RESID 436 (G): 0.960 ----- -0.386 -0.506 ----- 0.226 RESID 437 (M): 1.153 -0.071 0.227 0.725 -1.886 0.467 RESID 438 (S): 1.047 -0.122 ----- -0.441 -0.419 -0.852 RESID 439 (A): -0.894 -0.390 ----- 0.737 -0.854 -0.016 RESID 440 (K): ----- -0.040 0.748 -0.348 0.374 ----- RESID 441 (M): 2.297 -0.307 -1.049 1.683 -0.478 0.024 RESID 442 (L): -1.745 -0.191 -0.882 -0.730 -1.469 -0.942 RESID 443 (G): 0.806 ----- -0.597 1.153 ----- -1.288 RESID 444 (G): -0.492 ----- ----- 0.202 ----- 0.470 RESID 445 (V): 0.320 0.124 0.686 -1.672 2.011 0.195 RESID 446 (F): 3.441 -0.909 0.572 3.162 -0.890 1.301 RESID 447 (K): -0.469 0.144 -0.635 -0.042 0.337 -1.129 RESID 448 (I): -1.515 -0.199 -1.385 0.156 -1.087 -0.741 RESID 449 (D): -1.862 0.025 1.286 -0.568 -0.167 0.238 RESID 450 (W): -1.201 -0.916 ----- 2.408 -0.261 0.065 RESID 451 (I): 0.585 0.243 -0.865 -1.245 0.367 0.548 RESID 452 (C): 1.412 0.159 0.336 0.444 -0.457 0.281 RESID 453 (R): 3.551 0.168 -1.508 -0.225 0.172 1.449 RESID 454 (R): 0.502 0.001 -1.775 -0.734 0.704 0.573 RESID 455 (E): -7.422 0.008 1.187 -1.048 1.168 -0.821 RESID 456 (L): -1.844 -0.045 ----- -0.620 1.712 -0.467 RESID 457 (P): ----- 0.110 ----- 0.143 0.121 ----- RESID 458 (F): 0.386 ----- ----- -4.227 -1.177 0.256 RESID 459 (T): ----- -0.050 0.535 -0.771 -0.696 ----- RESID 460 (K): -1.099 0.024 -1.241 -0.523 0.132 -0.292 RESID 461 (S): -2.227 -0.200 0.822 -0.142 1.566 0.253 RESID 462 (A): -0.331 0.196 -1.293 0.310 0.338 -0.104 RESID 463 (H): 0.233 0.042 -0.265 -0.037 0.694 0.575 RESID 464 (L): 1.395 -0.009 -0.359 -0.693 -0.665 0.106 RESID 465 (T): 3.427 -0.457 -0.490 -1.095 -2.207 0.136 RESID 466 (N): -1.462 0.117 ----- -1.228 2.205 0.168 RESID 467 (P): ----- -0.176 -0.072 0.407 0.695 ----- RESID 468 (W): -2.255 0.515 -0.643 -1.449 -0.028 -0.722 RESID 469 (N): 2.165 0.379 -0.207 -1.093 -2.315 0.427 RESID 470 (E): -5.423 -0.476 -1.576 0.537 -0.777 -0.113 RESID 471 (H): -6.085 -1.016 0.249 1.177 -0.438 -0.310 RESID 472 (K): -0.267 0.034 ----- 0.296 -0.537 -0.480 RESID 473 (P): ----- 0.140 ----- 0.146 0.271 ----- RESID 474 (V): 1.400 0.230 -4.097 -0.952 0.465 0.048 RESID 475 (K): -3.654 -0.009 -1.407 0.226 -2.518 -0.529 RESID 476 (I): 1.878 -0.211 -0.918 0.247 -0.834 0.717 RESID 477 (G): 5.598 ----- -1.214 1.429 ----- -0.633 RESID 478 (R): 4.103 -0.025 -1.437 -1.198 0.942 0.235 RESID 479 (D): 1.231 -0.582 0.679 2.279 3.474 0.644 RESID 480 (G): 8.733 ----- -1.110 -0.401 ----- 0.796 RESID 481 (Q): 1.611 -0.456 -0.062 0.844 -0.235 0.512 RESID 482 (E): 2.987 0.514 1.425 1.535 ----- 0.453 RESID 483 (I): -0.118 -0.088 -2.634 -0.893 0.340 0.343 RESID 484 (E): 5.168 -0.707 -3.773 1.258 -1.145 -1.878 RESID 485 (L): -1.961 -0.371 -0.122 1.116 1.834 -2.434 RESID 486 (E): 5.872 -0.147 -0.462 1.031 -0.073 0.095 RESID 487 (C): 1.425 -0.234 -0.646 -0.656 -1.883 0.397 RESID 488 (G): 0.056 ----- -0.270 -0.784 ----- 0.594 RESID 489 (T): 0.454 -0.465 -1.211 0.484 0.241 0.734 RESID 490 (Q): -2.468 -0.303 0.419 -0.081 0.036 0.371 RESID 491 (L): 1.402 -0.227 -0.240 0.448 0.440 0.933 RESID 492 (C): -0.532 -0.144 1.108 1.528 0.602 0.368 RESID 493 (L): 0.995 -0.170 -0.278 0.548 -0.616 0.475 RESID 494 (L): 3.079 -0.282 1.079 1.059 1.652 0.348 RESID 495 (F): -3.661 -0.251 ----- 0.624 -0.190 -0.257 RESID 496 (P): ----- 0.081 ----- -0.596 -0.783 ----- RESID 497 (P): ----- -0.052 0.220 -0.090 -0.510 ----- RESID 498 (D): 2.184 0.116 -1.157 0.637 2.468 -0.122 RESID 499 (E): 0.169 0.171 -1.221 -2.151 0.951 -0.203 RESID 500 (S): 2.607 0.123 -1.262 -2.004 0.146 0.239 RESID 501 (I): 1.437 0.208 -1.448 -1.029 0.328 0.389 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 139 Average Difference: -0.382 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 157 Average Difference: 0.083 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 124 Average Difference: 0.184 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 153 Average Difference: 0.083 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 141 Average Difference: -0.108 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 139 Average Difference: -0.096 +/- 0.677 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.309 -0.024 RESID 348 (T): CA 62.540 62.540 62.913 -0.373 RESID 348 (T): CB 69.602 69.602 68.876 0.726 RESID 350 (K): HA 4.170 4.170 4.193 -0.023 RESID 350 (K): CA 58.474 58.474 58.680 -0.206 RESID 350 (K): CB 32.279 32.279 32.518 -0.239 RESID 351 (L): N 120.213 120.213 121.027 -0.814 RESID 351 (L): HA 4.100 4.100 4.255 -0.155 RESID 351 (L): C 177.903 177.903 178.474 -0.571 RESID 351 (L): CA 57.512 57.512 57.266 0.247 RESID 351 (L): CB 41.589 41.589 41.502 0.087 RESID 351 (L): H 8.024 8.024 8.068 -0.044 RESID 352 (K): N 116.917 116.917 119.262 -2.345 RESID 352 (K): HA 3.787 3.787 3.950 -0.163 RESID 352 (K): C 179.038 179.038 178.601 0.437 RESID 352 (K): CA 59.975 59.975 59.615 0.360 RESID 352 (K): CB 31.965 31.965 31.759 0.206 RESID 352 (K): H 8.058 8.058 8.655 -0.597 RESID 353 (S): N 112.249 112.249 113.359 -1.110 RESID 353 (S): HA 4.260 4.260 4.229 0.031 RESID 353 (S): C 176.897 176.897 176.485 0.412 RESID 353 (S): CA 61.161 61.161 61.101 0.060 RESID 353 (S): CB 63.077 63.077 62.899 0.178 RESID 353 (S): H 7.844 7.844 7.682 0.162 RESID 354 (V): N 119.186 119.186 118.004 1.182 RESID 354 (V): HA 4.017 4.017 3.911 0.106 RESID 354 (V): C 176.094 176.094 176.790 -0.696 RESID 354 (V): CA 63.999 63.999 65.341 -1.342 RESID 354 (V): CB 31.878 31.878 31.859 0.019 RESID 354 (V): H 7.685 7.685 7.874 -0.189 RESID 355 (L): N 115.840 115.840 117.962 -2.122 RESID 355 (L): HA 4.037 4.037 4.253 -0.216 RESID 355 (L): C 177.550 177.550 178.400 -0.850 RESID 355 (L): CA 54.949 54.949 56.760 -1.811 RESID 355 (L): CB 41.746 41.746 40.823 0.923 RESID 355 (L): H 7.422 7.422 7.248 0.174 RESID 356 (Q): N 119.443 119.443 115.645 3.798 RESID 356 (Q): HA 3.962 3.962 4.205 -0.243 RESID 356 (Q): C 175.804 175.804 176.997 -1.193 RESID 356 (Q): CA 57.267 57.267 57.673 -0.406 RESID 356 (Q): CB 28.681 28.681 29.097 -0.416 RESID 356 (Q): H 7.068 7.068 7.630 -0.562 RESID 357 (D): N 121.863 121.863 117.289 4.574 RESID 357 (D): HA 4.309 4.309 4.828 -0.519 RESID 357 (D): C 173.997 173.997 175.150 -1.153 RESID 357 (D): CA 55.237 55.237 54.019 1.218 RESID 357 (D): CB 40.328 40.328 43.360 -3.032 RESID 357 (D): H 9.042 9.042 7.753 1.289 RESID 358 (A): N 119.763 119.763 123.682 -3.919 RESID 358 (A): HA 4.611 4.611 4.517 0.094 RESID 358 (A): C 177.500 177.500 176.222 1.278 RESID 358 (A): CA 51.476 51.476 51.937 -0.461 RESID 358 (A): CB 20.108 20.108 19.808 0.300 RESID 358 (A): H 6.955 6.955 7.938 -0.983 RESID 359 (R): N 114.874 114.874 116.834 -1.960 RESID 359 (R): HA 4.623 4.623 4.659 -0.036 RESID 359 (R): C 174.269 174.269 174.894 -0.625 RESID 359 (R): CA 54.279 54.279 54.733 -0.454 RESID 359 (R): CB 33.639 33.639 33.297 0.342 RESID 359 (R): H 7.749 7.749 8.052 -0.303 RESID 360 (F): N 119.607 119.607 120.792 -1.185 RESID 360 (F): HA 5.268 5.268 5.306 -0.038 RESID 360 (F): C 174.957 174.957 175.097 -0.140 RESID 360 (F): CA 56.423 56.423 56.768 -0.345 RESID 360 (F): CB 43.358 43.358 41.147 2.211 RESID 360 (F): H 8.975 8.975 8.383 0.592 RESID 361 (F): N 119.346 119.346 120.986 -1.640 RESID 361 (F): HA 4.929 4.929 5.216 -0.287 RESID 361 (F): C 173.329 173.329 174.430 -1.101 RESID 361 (F): CA 56.478 56.478 56.466 0.012 RESID 361 (F): CB 42.471 42.471 42.777 -0.306 RESID 361 (F): H 9.111 9.111 9.443 -0.332 RESID 362 (L): N 125.607 125.607 125.838 -0.231 RESID 362 (L): HA 4.604 4.604 4.607 -0.003 RESID 362 (L): C 174.016 174.016 174.757 -0.741 RESID 362 (L): CA 54.128 54.128 55.015 -0.887 RESID 362 (L): CB 44.265 44.265 43.112 1.153 RESID 362 (L): H 9.005 9.005 9.187 -0.182 RESID 363 (I): N 129.378 129.378 128.248 1.130 RESID 363 (I): HA 4.538 4.538 4.438 0.100 RESID 363 (I): C 175.051 175.051 174.611 0.440 RESID 363 (I): CA 55.741 55.741 58.790 -3.049 RESID 363 (I): CB 37.090 37.090 39.854 -2.764 RESID 363 (I): H 8.980 8.980 8.940 0.040 RESID 364 (K): N 125.419 125.419 125.048 0.371 RESID 364 (K): HA 5.481 5.481 5.250 0.231 RESID 364 (K): C 173.706 173.706 175.601 -1.895 RESID 364 (K): CA 50.279 50.279 53.552 -3.273 RESID 364 (K): CB 31.234 31.234 36.476 -5.242 RESID 364 (K): H 9.255 9.255 8.543 0.712 RESID 365 (S): N 105.270 105.270 114.079 -8.809 RESID 365 (S): HA 3.830 3.830 4.825 -0.995 RESID 365 (S): C 176.937 176.937 173.998 2.939 RESID 365 (S): CA 53.266 53.266 57.185 -3.919 RESID 365 (S): CB 66.038 66.038 66.755 -0.717 RESID 365 (S): H 6.465 6.465 8.402 -1.937 RESID 366 (N): N 127.222 127.222 120.678 6.544 RESID 366 (N): HA 4.750 4.750 4.678 0.072 RESID 366 (N): CA 54.382 54.382 54.154 0.228 RESID 366 (N): CB 38.115 38.115 38.930 -0.815 RESID 366 (N): H 10.060 10.060 8.948 1.112 RESID 367 (N): N 112.125 112.125 114.793 -2.668 RESID 367 (N): HA 5.078 5.078 4.792 0.286 RESID 367 (N): CA 51.938 51.938 52.039 -0.101 RESID 367 (N): CB 41.274 41.274 41.031 0.243 RESID 367 (N): H 8.180 8.180 7.633 0.547 RESID 368 (H): HA 4.333 4.333 4.494 -0.161 RESID 368 (H): C 178.715 178.715 176.570 2.145 RESID 368 (H): CA 59.472 59.472 59.135 0.338 RESID 368 (H): CB 31.436 31.436 30.106 1.330 RESID 369 (E): N 124.076 124.076 119.464 4.612 RESID 369 (E): HA 4.074 4.074 4.234 -0.160 RESID 369 (E): C 180.139 180.139 178.998 1.141 RESID 369 (E): CA 61.829 61.829 59.559 2.271 RESID 369 (E): CB 28.763 28.763 28.967 -0.204 RESID 369 (E): H 10.248 10.248 9.067 1.181 RESID 370 (N): N 118.192 118.192 118.550 -0.358 RESID 370 (N): HA 5.215 5.215 4.907 0.308 RESID 370 (N): C 178.685 178.685 177.848 0.837 RESID 370 (N): CA 55.950 55.950 56.781 -0.831 RESID 370 (N): CB 37.157 37.157 38.479 -1.322 RESID 370 (N): H 9.055 9.055 7.893 1.162 RESID 371 (V): N 121.762 121.762 120.144 1.618 RESID 371 (V): HA 3.969 3.969 3.867 0.102 RESID 371 (V): C 177.322 177.322 177.707 -0.385 RESID 371 (V): CA 66.705 66.705 66.873 -0.168 RESID 371 (V): CB 30.971 30.971 31.886 -0.915 RESID 371 (V): H 7.195 7.195 7.875 -0.680 RESID 372 (S): N 117.428 117.428 115.593 1.835 RESID 372 (S): HA 4.056 4.056 4.168 -0.112 RESID 372 (S): C 177.806 177.806 176.822 0.984 RESID 372 (S): CA 62.119 62.119 61.623 0.496 RESID 372 (S): CB 62.027 62.027 63.195 -1.168 RESID 372 (S): H 8.386 8.386 8.076 0.310 RESID 373 (L): N 125.046 125.046 122.087 2.959 RESID 373 (L): HA 4.207 4.207 4.153 0.054 RESID 373 (L): C 178.848 178.848 178.008 0.840 RESID 373 (L): CA 58.703 58.703 57.483 1.220 RESID 373 (L): CB 42.351 42.351 42.048 0.303 RESID 373 (L): H 8.475 8.475 8.336 0.139 RESID 374 (A): N 123.286 123.286 121.169 2.117 RESID 374 (A): HA 4.816 4.816 4.582 0.234 RESID 374 (A): C 183.318 183.318 179.653 3.665 RESID 374 (A): CA 56.193 56.193 55.284 0.909 RESID 374 (A): CB 21.213 21.213 19.396 1.817 RESID 374 (A): H 8.740 8.740 8.100 0.640 RESID 375 (K): N 120.307 120.307 116.873 3.434 RESID 375 (K): HA 3.166 3.166 3.593 -0.427 RESID 375 (K): C 177.408 177.408 177.956 -0.548 RESID 375 (K): CA 59.449 59.449 58.342 1.107 RESID 375 (K): CB 32.737 32.737 31.391 1.346 RESID 375 (K): H 8.393 8.393 7.733 0.660 RESID 376 (A): N 121.591 121.591 120.411 1.180 RESID 376 (A): HA 4.259 4.259 4.164 0.095 RESID 376 (A): C 180.136 180.136 178.965 1.171 RESID 376 (A): CA 54.240 54.240 54.095 0.145 RESID 376 (A): CB 19.323 19.323 18.613 0.710 RESID 376 (A): H 7.691 7.691 7.574 0.117 RESID 377 (K): N 113.573 113.573 115.394 -1.821 RESID 377 (K): HA 4.497 4.497 4.483 0.014 RESID 377 (K): C 177.469 177.469 177.385 0.084 RESID 377 (K): CA 55.804 55.804 55.232 0.572 RESID 377 (K): CB 34.569 34.569 33.925 0.644 RESID 377 (K): H 8.661 8.661 7.551 1.110 RESID 378 (G): N 110.593 110.593 108.749 1.844 RESID 378 (G): C 174.883 174.883 173.257 1.626 RESID 378 (G): CA 48.078 48.078 46.249 1.829 RESID 378 (G): H 8.507 8.507 8.507 -0.000 RESID 379 (V): N 109.376 109.376 111.680 -2.304 RESID 379 (V): HA 5.845 5.845 5.571 0.274 RESID 379 (V): C 174.006 174.006 173.721 0.285 RESID 379 (V): CA 57.896 57.896 59.792 -1.896 RESID 379 (V): CB 37.372 37.372 35.305 2.067 RESID 379 (V): H 7.177 7.177 7.807 -0.630 RESID 380 (W): N 114.912 114.912 120.736 -5.824 RESID 380 (W): HA 5.597 5.597 5.286 0.311 RESID 380 (W): C 173.146 173.146 173.119 0.027 RESID 380 (W): CA 56.650 56.650 56.520 0.130 RESID 380 (W): CB 34.891 34.891 33.971 0.920 RESID 380 (W): H 8.967 8.967 8.808 0.159 RESID 381 (S): N 121.164 121.164 116.556 4.608 RESID 381 (S): C 169.071 169.071 171.890 -2.819 RESID 381 (S): CA 58.171 58.171 56.535 1.636 RESID 381 (S): CB 67.410 67.410 64.129 3.281 RESID 381 (S): H 5.088 5.088 6.536 -1.448 RESID 382 (T): N 118.263 118.263 117.392 0.871 RESID 382 (T): HA 4.808 4.808 4.234 0.574 RESID 382 (T): CA 58.014 58.014 59.926 -1.912 RESID 382 (T): CB 70.265 70.265 70.332 -0.067 RESID 382 (T): H 9.358 9.358 8.322 1.036 RESID 383 (L): N 122.995 122.995 121.409 1.586 RESID 383 (L): HA 4.646 4.646 4.423 0.223 RESID 383 (L): CA 53.693 53.693 54.344 -0.651 RESID 383 (L): CB 40.472 40.472 41.186 -0.714 RESID 383 (L): H 7.922 7.922 8.633 -0.711 RESID 384 (P): HA 4.412 4.412 4.164 0.248 RESID 384 (P): C 179.424 179.424 179.002 0.422 RESID 384 (P): CA 66.970 66.970 65.744 1.226 RESID 384 (P): CB 32.528 32.528 31.889 0.639 RESID 385 (V): N 117.084 117.084 115.925 1.159 RESID 385 (V): HA 3.764 3.764 3.839 -0.075 RESID 385 (V): C 178.457 178.457 177.396 1.061 RESID 385 (V): CA 66.430 66.430 64.824 1.606 RESID 385 (V): CB 31.373 31.373 31.849 -0.476 RESID 385 (V): H 8.428 8.428 8.132 0.296 RESID 386 (N): N 119.648 119.648 119.422 0.226 RESID 386 (N): HA 4.633 4.633 4.643 -0.010 RESID 386 (N): C 176.591 176.591 177.473 -0.882 RESID 386 (N): CA 54.530 54.530 55.566 -1.036 RESID 386 (N): CB 37.895 37.895 38.187 -0.292 RESID 386 (N): H 7.325 7.325 8.079 -0.754 RESID 387 (E): N 125.658 125.658 120.391 5.267 RESID 387 (E): HA 3.854 3.854 4.115 -0.261 RESID 387 (E): C 177.917 177.917 178.328 -0.411 RESID 387 (E): CA 59.232 59.232 59.676 -0.444 RESID 387 (E): CB 29.608 29.608 29.357 0.251 RESID 387 (E): H 8.986 8.986 8.445 0.541 RESID 388 (K): N 116.892 116.892 119.937 -3.045 RESID 388 (K): HA 4.156 4.156 3.972 0.184 RESID 388 (K): C 178.772 178.772 178.495 0.277 RESID 388 (K): CA 59.415 59.415 59.748 -0.334 RESID 388 (K): CB 32.312 32.312 32.217 0.095 RESID 388 (K): H 7.490 7.490 7.697 -0.207 RESID 389 (K): N 118.355 118.355 119.440 -1.085 RESID 389 (K): HA 4.004 4.004 4.038 -0.034 RESID 389 (K): C 179.471 179.471 179.150 0.321 RESID 389 (K): CA 59.629 59.629 59.321 0.308 RESID 389 (K): CB 32.627 32.627 32.399 0.228 RESID 389 (K): H 7.202 7.202 7.393 -0.191 RESID 390 (L): N 120.598 120.598 119.643 0.955 RESID 390 (L): HA 3.529 3.529 3.493 0.036 RESID 390 (L): C 178.770 178.770 178.843 -0.073 RESID 390 (L): CA 57.752 57.752 57.235 0.517 RESID 390 (L): CB 41.326 41.326 41.255 0.071 RESID 390 (L): H 8.476 8.476 8.018 0.458 RESID 391 (N): N 118.795 118.795 118.309 0.486 RESID 391 (N): HA 4.760 4.760 4.474 0.286 RESID 391 (N): C 178.298 178.298 177.989 0.309 RESID 391 (N): CA 56.637 56.637 55.904 0.733 RESID 391 (N): CB 37.921 37.921 38.314 -0.393 RESID 391 (N): H 8.327 8.327 8.090 0.237 RESID 392 (L): N 118.602 118.602 119.862 -1.260 RESID 392 (L): HA 4.065 4.065 4.160 -0.095 RESID 392 (L): CA 57.821 57.821 57.547 0.274 RESID 392 (L): CB 41.588 41.588 41.745 -0.157 RESID 392 (L): H 7.827 7.827 8.006 -0.179 RESID 393 (A): N 122.947 122.947 122.217 0.730 RESID 393 (A): HA 4.077 4.077 4.256 -0.179 RESID 393 (A): C 178.807 178.807 179.373 -0.566 RESID 393 (A): CA 55.075 55.075 54.400 0.675 RESID 393 (A): CB 18.344 18.344 18.471 -0.127 RESID 393 (A): H 8.175 8.175 7.933 0.242 RESID 394 (F): N 118.422 118.422 118.348 0.074 RESID 394 (F): HA 3.943 3.943 4.143 -0.200 RESID 394 (F): C 177.226 177.226 176.290 0.936 RESID 394 (F): CA 61.467 61.467 60.977 0.490 RESID 394 (F): CB 38.916 38.916 39.206 -0.290 RESID 394 (F): H 8.874 8.874 7.589 1.285 RESID 395 (R): N 112.973 112.973 116.307 -3.334 RESID 395 (R): HA 4.084 4.084 4.043 0.041 RESID 395 (R): C 176.872 176.872 177.458 -0.586 RESID 395 (R): CA 57.090 57.090 57.196 -0.106 RESID 395 (R): CB 31.083 31.083 30.522 0.561 RESID 395 (R): H 7.380 7.380 7.662 -0.282 RESID 396 (S): N 112.074 112.074 113.541 -1.467 RESID 396 (S): HA 4.538 4.538 4.355 0.183 RESID 396 (S): C 173.255 173.255 175.217 -1.962 RESID 396 (S): CA 58.687 58.687 59.107 -0.420 RESID 396 (S): CB 64.967 64.967 64.367 0.600 RESID 396 (S): H 7.595 7.595 7.665 -0.070 RESID 397 (A): N 124.284 124.284 123.992 0.292 RESID 397 (A): HA 4.649 4.649 4.405 0.244 RESID 397 (A): C 177.289 177.289 176.204 1.085 RESID 397 (A): CA 50.968 50.968 51.282 -0.314 RESID 397 (A): CB 21.302 21.302 20.696 0.606 RESID 397 (A): H 7.836 7.836 7.633 0.203 RESID 398 (R): N 121.621 121.621 119.278 2.343 RESID 398 (R): HA 3.941 3.941 4.065 -0.124 RESID 398 (R): C 176.848 176.848 175.569 1.279 RESID 398 (R): CA 58.279 58.279 58.333 -0.054 RESID 398 (R): CB 30.377 30.377 31.007 -0.630 RESID 398 (R): H 8.762 8.762 8.546 0.216 RESID 399 (S): N 109.404 109.404 109.636 -0.232 RESID 399 (S): HA 4.589 4.589 4.622 -0.033 RESID 399 (S): C 171.564 171.564 172.142 -0.578 RESID 399 (S): CA 57.202 57.202 58.275 -1.073 RESID 399 (S): CB 66.275 66.275 66.782 -0.507 RESID 399 (S): H 7.012 7.012 7.768 -0.756 RESID 400 (V): N 126.207 126.207 121.545 4.662 RESID 400 (V): HA 4.497 4.497 4.772 -0.275 RESID 400 (V): C 173.507 173.507 174.596 -1.089 RESID 400 (V): CA 61.262 61.262 61.576 -0.314 RESID 400 (V): CB 32.847 32.847 34.696 -1.849 RESID 400 (V): H 9.136 9.136 8.851 0.285 RESID 401 (I): N 128.834 128.834 125.691 3.143 RESID 401 (I): C 173.823 173.823 174.633 -0.810 RESID 401 (I): CA 57.194 57.194 58.829 -1.635 RESID 401 (I): CB 36.857 36.857 39.832 -2.975 RESID 401 (I): H 9.189 9.189 9.141 0.048 RESID 402 (L): N 126.903 126.903 127.192 -0.289 RESID 402 (L): HA 4.837 4.837 4.930 -0.093 RESID 402 (L): CA 52.450 52.450 53.770 -1.320 RESID 402 (L): CB 42.632 42.632 42.635 -0.002 RESID 402 (L): H 9.174 9.174 9.222 -0.048 RESID 403 (I): N 124.568 124.568 122.829 1.739 RESID 403 (I): HA 4.509 4.509 4.610 -0.101 RESID 403 (I): C 174.651 174.651 175.238 -0.587 RESID 403 (I): CA 60.833 60.833 60.400 0.433 RESID 403 (I): CB 38.998 38.998 38.830 0.169 RESID 403 (I): H 8.860 8.860 9.004 -0.144 RESID 404 (F): N 125.452 125.452 128.279 -2.827 RESID 404 (F): C 178.143 178.143 175.453 2.690 RESID 404 (F): CA 58.793 58.793 58.422 0.371 RESID 404 (F): CB 42.522 42.522 40.237 2.285 RESID 404 (F): H 8.640 8.640 9.358 -0.718 RESID 405 (S): N 114.931 114.931 115.203 -0.272 RESID 405 (S): HA 5.702 5.702 5.673 0.029 RESID 405 (S): C 174.559 174.559 172.931 1.628 RESID 405 (S): CA 56.143 56.143 56.664 -0.521 RESID 405 (S): CB 63.617 63.617 66.033 -2.416 RESID 405 (S): H 9.301 9.301 8.284 1.017 RESID 406 (V): N 131.645 131.645 123.931 7.714 RESID 406 (V): HA 3.967 3.967 4.814 -0.847 RESID 406 (V): C 177.547 177.547 176.484 1.063 RESID 406 (V): CA 62.888 62.888 60.665 2.223 RESID 406 (V): CB 31.933 31.933 34.393 -2.460 RESID 406 (V): H 9.535 9.535 8.419 1.116 RESID 407 (R): N 131.551 131.551 126.705 4.846 RESID 407 (R): HA 4.298 4.298 3.977 0.321 RESID 407 (R): C 175.157 175.157 178.097 -2.940 RESID 407 (R): CA 58.080 58.080 60.392 -2.312 RESID 407 (R): CB 31.978 31.978 30.470 1.508 RESID 407 (R): H 9.415 9.415 8.640 0.775 RESID 408 (E): N 119.693 119.693 116.563 3.130 RESID 408 (E): HA 4.151 4.151 4.279 -0.128 RESID 408 (E): C 176.444 176.444 177.141 -0.697 RESID 408 (E): CA 59.505 59.505 57.933 1.572 RESID 408 (E): CB 27.638 27.638 29.571 -1.933 RESID 408 (E): H 8.602 8.602 8.382 0.220 RESID 409 (S): N 113.912 113.912 114.612 -0.700 RESID 409 (S): HA 4.358 4.358 4.543 -0.185 RESID 409 (S): C 176.433 176.433 175.914 0.519 RESID 409 (S): CA 59.850 59.850 58.781 1.069 RESID 409 (S): CB 64.913 64.913 63.910 1.003 RESID 409 (S): H 8.158 8.158 7.468 0.690 RESID 410 (G): N 112.529 112.529 109.506 3.023 RESID 410 (G): C 172.734 172.734 173.936 -1.202 RESID 410 (G): CA 46.154 46.154 45.713 0.441 RESID 410 (G): H 9.218 9.218 8.354 0.864 RESID 411 (K): N 116.618 116.618 121.443 -4.825 RESID 411 (K): HA 4.114 4.114 4.419 -0.305 RESID 411 (K): C 174.117 174.117 176.493 -2.376 RESID 411 (K): CA 54.380 54.380 55.854 -1.474 RESID 411 (K): CB 38.631 38.631 34.183 4.448 RESID 411 (K): H 6.855 6.855 7.300 -0.445 RESID 412 (F): N 116.720 116.720 122.240 -5.520 RESID 412 (F): HA 5.437 5.437 5.158 0.279 RESID 412 (F): C 177.851 177.851 176.847 1.004 RESID 412 (F): CA 56.781 56.781 58.065 -1.284 RESID 412 (F): CB 42.335 42.335 39.101 3.234 RESID 412 (F): H 8.632 8.632 8.503 0.129 RESID 413 (Q): N 120.952 120.952 123.376 -2.424 RESID 413 (Q): HA 4.470 4.470 4.646 -0.176 RESID 413 (Q): C 173.679 173.679 176.109 -2.430 RESID 413 (Q): CA 58.552 58.552 56.590 1.962 RESID 413 (Q): CB 28.877 28.877 30.099 -1.222 RESID 413 (Q): H 8.707 8.707 8.923 -0.216 RESID 414 (G): N 102.673 102.673 105.067 -2.394 RESID 414 (G): C 172.030 172.030 171.824 0.206 RESID 414 (G): CA 44.474 44.474 45.538 -1.065 RESID 414 (G): H 7.359 7.359 7.808 -0.449 RESID 415 (F): N 112.044 112.044 115.543 -3.499 RESID 415 (F): HA 5.826 5.826 5.793 0.033 RESID 415 (F): C 173.285 173.285 172.809 0.476 RESID 415 (F): CA 56.479 56.479 54.922 1.557 RESID 415 (F): CB 42.376 42.376 42.299 0.077 RESID 415 (F): H 9.036 9.036 7.561 1.475 RESID 416 (A): N 123.879 123.879 121.106 2.773 RESID 416 (A): HA 4.641 4.641 4.625 0.016 RESID 416 (A): C 173.540 173.540 174.885 -1.345 RESID 416 (A): CA 50.050 50.050 50.729 -0.679 RESID 416 (A): CB 24.314 24.314 22.187 2.127 RESID 416 (A): H 9.242 9.242 8.992 0.250 RESID 417 (R): N 121.136 121.136 122.256 -1.120 RESID 417 (R): HA 5.186 5.186 4.970 0.216 RESID 417 (R): C 175.969 175.969 175.547 0.422 RESID 417 (R): CA 53.824 53.824 54.798 -0.974 RESID 417 (R): CB 33.132 33.132 32.493 0.638 RESID 417 (R): H 8.884 8.884 8.609 0.275 RESID 418 (L): N 128.327 128.327 127.536 0.791 RESID 418 (L): HA 4.303 4.303 4.243 0.060 RESID 418 (L): C 176.662 176.662 175.522 1.140 RESID 418 (L): CA 56.045 56.045 55.546 0.499 RESID 418 (L): CB 44.154 44.154 41.843 2.311 RESID 418 (L): H 8.977 8.977 8.596 0.381 RESID 419 (S): N 120.522 120.522 121.650 -1.128 RESID 419 (S): HA 4.985 4.985 4.512 0.473 RESID 419 (S): C 173.808 173.808 174.641 -0.833 RESID 419 (S): CA 57.791 57.791 59.455 -1.664 RESID 419 (S): CB 64.487 64.487 63.420 1.067 RESID 419 (S): H 9.082 9.082 8.848 0.234 RESID 420 (S): N 117.374 117.374 113.882 3.492 RESID 420 (S): HA 4.073 4.073 4.207 -0.134 RESID 420 (S): C 170.592 170.592 172.301 -1.709 RESID 420 (S): CA 57.619 57.619 56.849 0.770 RESID 420 (S): CB 67.048 67.048 64.337 2.711 RESID 420 (S): H 7.646 7.646 7.469 0.177 RESID 421 (E): N 113.100 113.100 119.887 -6.787 RESID 421 (E): HA 4.475 4.475 4.179 0.296 RESID 421 (E): C 178.184 178.184 176.913 1.271 RESID 421 (E): CA 55.489 55.489 55.936 -0.447 RESID 421 (E): CB 31.745 31.745 30.590 1.155 RESID 421 (E): H 7.531 7.531 8.134 -0.603 RESID 422 (S): N 120.216 120.216 116.015 4.201 RESID 422 (S): HA 3.321 3.321 4.606 -1.285 RESID 422 (S): C 174.399 174.399 174.640 -0.241 RESID 422 (S): CA 57.971 57.971 59.340 -1.369 RESID 422 (S): CB 61.833 61.833 63.919 -2.086 RESID 422 (S): H 9.304 9.304 8.492 0.812 RESID 423 (H): N 118.768 118.768 122.504 -3.736 RESID 423 (H): HA 4.825 4.825 4.799 0.026 RESID 423 (H): CA 55.067 55.067 55.644 -0.577 RESID 423 (H): CB 32.920 32.920 32.109 0.810 RESID 423 (H): H 8.196 8.196 8.628 -0.432 RESID 424 (H): CA 57.006 57.006 55.767 1.239 RESID 424 (H): CB 32.071 32.071 32.594 -0.523 RESID 425 (G): N 109.164 109.164 109.387 -0.223 RESID 425 (G): CA 45.859 45.859 45.197 0.662 RESID 425 (G): H 8.445 8.445 7.910 0.535 RESID 426 (G): N 108.287 108.287 107.387 0.900 RESID 426 (G): CA 44.023 44.023 44.376 -0.353 RESID 426 (G): H 8.280 8.280 7.640 0.640 RESID 427 (S): N 117.704 117.704 116.789 0.915 RESID 427 (S): HA 4.524 4.524 4.634 -0.110 RESID 427 (S): CA 56.885 56.885 56.359 0.526 RESID 427 (S): CB 62.560 62.560 63.713 -1.153 RESID 427 (S): H 8.323 8.323 8.298 0.025 RESID 428 (P): HA 4.176 4.176 4.539 -0.363 RESID 428 (P): CA 62.935 62.935 62.300 0.635 RESID 428 (P): CB 31.980 31.980 32.335 -0.355 RESID 429 (I): N 122.475 122.475 119.230 3.245 RESID 429 (I): HA 3.589 3.589 3.927 -0.338 RESID 429 (I): CA 58.257 58.257 60.507 -2.249 RESID 429 (I): CB 36.834 36.834 37.626 -0.792 RESID 429 (I): H 7.971 7.971 8.095 -0.124 RESID 430 (H): N 127.083 127.083 123.633 3.450 RESID 430 (H): HA 4.561 4.561 4.388 0.173 RESID 430 (H): C 174.520 174.520 174.384 0.136 RESID 430 (H): CA 54.317 54.317 55.103 -0.786 RESID 430 (H): CB 27.572 27.572 27.527 0.045 RESID 430 (H): H 8.331 8.331 8.529 -0.198 RESID 431 (W): N 121.510 121.510 123.066 -1.556 RESID 431 (W): HA 4.429 4.429 4.534 -0.105 RESID 431 (W): C 176.822 176.822 176.442 0.380 RESID 431 (W): CA 56.409 56.409 56.710 -0.301 RESID 431 (W): CB 31.328 31.328 29.747 1.581 RESID 431 (W): H 7.281 7.281 7.641 -0.360 RESID 432 (V): N 125.558 125.558 124.194 1.364 RESID 432 (V): HA 3.986 3.986 4.084 -0.098 RESID 432 (V): C 176.994 176.994 175.155 1.839 RESID 432 (V): CA 63.019 63.019 62.240 0.779 RESID 432 (V): CB 31.058 31.058 31.449 -0.391 RESID 432 (V): H 10.111 10.111 8.717 1.394 RESID 433 (L): N 131.040 131.040 129.805 1.235 RESID 433 (L): HA 4.454 4.454 4.447 0.007 RESID 433 (L): CA 52.182 52.182 53.307 -1.125 RESID 433 (L): CB 41.421 41.421 40.889 0.532 RESID 433 (L): H 8.648 8.648 8.061 0.587 RESID 434 (P): HA 4.465 4.465 4.400 0.065 RESID 434 (P): C 175.318 175.318 176.454 -1.136 RESID 434 (P): CA 61.780 61.780 62.675 -0.895 RESID 434 (P): CB 32.495 32.495 32.139 0.356 RESID 435 (A): N 124.253 124.253 123.923 0.330 RESID 435 (A): HA 4.101 4.101 4.223 -0.122 RESID 435 (A): CA 53.801 53.801 53.343 0.458 RESID 435 (A): CB 17.937 17.937 18.959 -1.022 RESID 435 (A): H 8.430 8.430 8.519 -0.089 RESID 436 (G): N 110.835 110.835 110.271 0.564 RESID 436 (G): C 173.989 173.989 174.400 -0.411 RESID 436 (G): CA 45.132 45.132 45.609 -0.477 RESID 436 (G): H 8.651 8.651 8.466 0.185 RESID 437 (M): N 120.075 120.075 118.908 1.167 RESID 437 (M): HA 4.631 4.631 4.663 -0.032 RESID 437 (M): C 174.776 174.776 174.943 -0.167 RESID 437 (M): CA 55.293 55.293 54.820 0.473 RESID 437 (M): CB 34.209 34.209 35.772 -1.563 RESID 437 (M): H 7.912 7.912 7.421 0.491 RESID 438 (S): N 116.658 116.658 115.441 1.217 RESID 438 (S): HA 4.639 4.639 4.812 -0.173 RESID 438 (S): CA 56.132 56.132 57.030 -0.898 RESID 438 (S): CB 65.401 65.401 66.305 -0.904 RESID 438 (S): H 7.761 7.761 8.587 -0.826 RESID 439 (A): N 124.466 124.466 125.276 -0.810 RESID 439 (A): HA 3.895 3.895 4.225 -0.330 RESID 439 (A): CA 54.959 54.959 54.194 0.765 RESID 439 (A): CB 17.885 17.885 18.656 -0.771 RESID 439 (A): H 8.866 8.866 8.799 0.067 RESID 440 (K): HA 4.090 4.090 4.085 0.005 RESID 440 (K): C 178.368 178.368 177.683 0.685 RESID 440 (K): CA 57.505 57.505 58.047 -0.542 RESID 440 (K): CB 31.982 31.982 31.731 0.251 RESID 441 (M): N 118.750 118.750 116.365 2.385 RESID 441 (M): HA 4.027 4.027 4.363 -0.336 RESID 441 (M): C 174.546 174.546 175.990 -1.444 RESID 441 (M): CA 57.821 57.821 56.210 1.611 RESID 441 (M): CB 32.662 32.662 33.359 -0.697 RESID 441 (M): H 7.576 7.576 7.452 0.124 RESID 442 (L): N 115.410 115.410 116.101 -0.691 RESID 442 (L): HA 4.370 4.370 4.534 -0.164 RESID 442 (L): C 176.962 176.962 177.768 -0.806 RESID 442 (L): CA 52.652 52.652 53.144 -0.492 RESID 442 (L): CB 41.981 41.981 43.742 -1.761 RESID 442 (L): H 6.724 6.724 7.602 -0.878 RESID 443 (G): N 105.176 105.176 104.092 1.084 RESID 443 (G): C 174.610 174.610 175.599 -0.989 RESID 443 (G): CA 46.079 46.079 45.242 0.837 RESID 443 (G): H 7.438 7.438 8.087 -0.649 RESID 444 (G): N 109.055 109.055 110.269 -1.214 RESID 444 (G): CA 44.137 44.137 44.080 0.057 RESID 444 (G): H 8.304 8.304 8.164 0.140 RESID 445 (V): N 125.230 125.230 123.308 1.922 RESID 445 (V): HA 4.364 4.364 3.977 0.387 RESID 445 (V): C 176.063 176.063 175.404 0.659 RESID 445 (V): CA 62.295 62.295 63.870 -1.575 RESID 445 (V): CB 33.835 33.835 32.030 1.805 RESID 445 (V): H 8.420 8.420 7.571 0.849 RESID 446 (F): N 128.288 128.288 125.007 3.281 RESID 446 (F): HA 4.186 4.186 5.110 -0.924 RESID 446 (F): C 175.552 175.552 175.036 0.516 RESID 446 (F): CA 57.493 57.493 54.312 3.181 RESID 446 (F): CB 40.854 40.854 41.669 -0.815 RESID 446 (F): H 9.746 9.746 8.449 1.297 RESID 447 (K): N 121.242 121.242 121.386 -0.144 RESID 447 (K): HA 4.824 4.824 4.546 0.278 RESID 447 (K): C 175.923 175.923 176.510 -0.587 RESID 447 (K): CA 55.854 55.854 55.858 -0.004 RESID 447 (K): CB 32.844 32.844 32.461 0.383 RESID 447 (K): H 7.908 7.908 9.045 -1.137 RESID 448 (I): N 115.630 115.630 117.405 -1.775 RESID 448 (I): HA 4.969 4.969 5.226 -0.257 RESID 448 (I): C 173.097 173.097 174.513 -1.416 RESID 448 (I): CA 58.813 58.813 58.673 0.140 RESID 448 (I): CB 41.425 41.425 42.481 -1.056 RESID 448 (I): H 7.946 7.946 8.589 -0.643 RESID 449 (D): N 121.577 121.577 123.522 -1.945 RESID 449 (D): HA 4.996 4.996 4.987 0.009 RESID 449 (D): C 176.268 176.268 174.908 1.360 RESID 449 (D): CA 51.643 51.643 52.233 -0.590 RESID 449 (D): CB 42.446 42.446 42.645 -0.199 RESID 449 (D): H 8.754 8.754 8.606 0.148 RESID 450 (W): N 125.397 125.397 126.115 -0.718 RESID 450 (W): HA 3.676 3.676 4.485 -0.809 RESID 450 (W): CA 60.033 60.033 57.705 2.328 RESID 450 (W): CB 28.325 28.325 28.928 -0.603 RESID 450 (W): H 8.797 8.797 8.672 0.125 RESID 451 (I): N 124.531 124.531 124.090 0.441 RESID 451 (I): HA 4.010 4.010 3.852 0.158 RESID 451 (I): C 175.318 175.318 175.976 -0.658 RESID 451 (I): CA 60.491 60.491 61.321 -0.830 RESID 451 (I): CB 37.701 37.701 37.111 0.590 RESID 451 (I): H 8.273 8.273 7.726 0.547 RESID 452 (C): N 117.664 117.664 115.784 1.880 RESID 452 (C): HA 4.628 4.628 4.504 0.124 RESID 452 (C): C 174.202 174.202 173.687 0.515 RESID 452 (C): CA 57.840 57.840 57.506 0.334 RESID 452 (C): CB 29.961 29.961 30.581 -0.620 RESID 452 (C): H 7.285 7.285 7.040 0.245 RESID 453 (R): N 128.982 128.982 124.117 4.865 RESID 453 (R): HA 4.416 4.416 4.297 0.119 RESID 453 (R): C 174.678 174.678 176.132 -1.454 RESID 453 (R): CA 55.640 55.640 55.427 0.213 RESID 453 (R): CB 30.220 30.220 30.064 0.156 RESID 453 (R): H 10.215 10.215 8.726 1.489 RESID 454 (R): N 120.916 120.916 120.451 0.465 RESID 454 (R): HA 4.356 4.356 4.411 -0.055 RESID 454 (R): C 173.386 173.386 175.651 -2.265 RESID 454 (R): CA 54.518 54.518 55.003 -0.485 RESID 454 (R): CB 31.606 31.606 31.167 0.439 RESID 454 (R): H 7.945 7.945 7.529 0.416 RESID 455 (E): N 112.822 112.822 121.283 -8.461 RESID 455 (E): HA 4.868 4.868 4.968 -0.100 RESID 455 (E): C 176.634 176.634 175.533 1.101 RESID 455 (E): CA 54.720 54.720 55.937 -1.217 RESID 455 (E): CB 32.356 32.356 31.100 1.256 RESID 455 (E): H 7.671 7.671 8.556 -0.885 RESID 456 (L): N 119.458 119.458 121.171 -1.713 RESID 456 (L): HA 4.853 4.853 4.899 -0.046 RESID 456 (L): CA 51.287 51.287 51.857 -0.570 RESID 456 (L): CB 46.628 46.628 44.814 1.814 RESID 456 (L): H 8.453 8.453 9.069 -0.616 RESID 457 (P): HA 4.530 4.530 4.402 0.128 RESID 457 (P): CA 62.479 62.479 62.094 0.385 RESID 457 (P): CB 32.473 32.473 32.207 0.266 RESID 458 (F): N 120.576 120.576 118.587 1.989 RESID 458 (F): CA 55.691 55.691 59.138 -3.447 RESID 458 (F): CB 36.917 36.917 37.776 -0.859 RESID 458 (F): H 8.320 8.320 8.148 0.172 RESID 459 (T): HA 4.079 4.079 4.124 -0.045 RESID 459 (T): C 177.026 177.026 176.450 0.576 RESID 459 (T): CA 64.501 64.501 65.105 -0.604 RESID 459 (T): CB 67.918 67.918 68.189 -0.271 RESID 460 (K): N 118.182 118.182 119.106 -0.924 RESID 460 (K): HA 4.454 4.454 4.349 0.105 RESID 460 (K): C 176.118 176.118 176.945 -0.827 RESID 460 (K): CA 56.535 56.535 57.574 -1.039 RESID 460 (K): CB 32.646 32.646 32.774 -0.128 RESID 460 (K): H 7.579 7.579 7.575 0.004 RESID 461 (S): N 110.236 110.236 112.546 -2.310 RESID 461 (S): HA 4.188 4.188 4.408 -0.220 RESID 461 (S): C 175.657 175.657 174.746 0.911 RESID 461 (S): CA 57.480 57.480 57.445 0.035 RESID 461 (S): CB 65.325 65.325 63.659 1.666 RESID 461 (S): H 7.909 7.909 7.534 0.375 RESID 462 (A): N 125.683 125.683 126.182 -0.499 RESID 462 (A): HA 4.195 4.195 4.081 0.114 RESID 462 (A): C 176.529 176.529 177.830 -1.301 RESID 462 (A): CA 55.042 55.042 54.640 0.402 RESID 462 (A): CB 19.050 19.050 18.738 0.312 RESID 462 (A): H 7.239 7.239 7.457 -0.218 RESID 463 (H): N 113.243 113.243 113.382 -0.139 RESID 463 (H): HA 4.528 4.528 4.515 0.013 RESID 463 (H): C 175.092 175.092 175.290 -0.198 RESID 463 (H): CA 56.056 56.056 56.090 -0.034 RESID 463 (H): CB 29.834 29.834 29.095 0.740 RESID 463 (H): H 8.861 8.861 8.335 0.526 RESID 464 (L): N 122.985 122.985 121.330 1.655 RESID 464 (L): HA 4.412 4.412 4.435 -0.023 RESID 464 (L): C 175.610 175.610 175.747 -0.137 RESID 464 (L): CA 53.847 53.847 54.311 -0.464 RESID 464 (L): CB 42.179 42.179 42.895 -0.716 RESID 464 (L): H 7.357 7.357 7.205 0.152 RESID 465 (T): N 114.363 114.363 110.569 3.794 RESID 465 (T): HA 4.320 4.320 4.753 -0.433 RESID 465 (T): C 172.534 172.534 173.438 -0.904 RESID 465 (T): CA 58.703 58.703 60.263 -1.560 RESID 465 (T): CB 70.248 70.248 72.292 -2.044 RESID 465 (T): H 8.111 8.111 7.971 0.140 RESID 466 (N): N 116.730 116.730 117.458 -0.728 RESID 466 (N): HA 5.118 5.118 5.069 0.049 RESID 466 (N): CA 48.289 48.289 49.881 -1.592 RESID 466 (N): CB 40.163 40.163 37.725 2.438 RESID 466 (N): H 8.156 8.156 8.412 -0.256 RESID 467 (P): HA 3.151 3.151 3.381 -0.230 RESID 467 (P): C 175.904 175.904 175.967 -0.063 RESID 467 (P): CA 63.989 63.989 63.406 0.583 RESID 467 (P): CB 32.526 32.526 31.877 0.649 RESID 468 (W): N 114.797 114.797 117.043 -2.246 RESID 468 (W): HA 5.066 5.066 4.528 0.538 RESID 468 (W): C 174.991 174.991 175.436 -0.445 RESID 468 (W): CA 54.548 54.548 56.016 -1.468 RESID 468 (W): CB 27.724 27.724 27.427 0.297 RESID 468 (W): H 7.018 7.018 7.954 -0.936 RESID 469 (N): N 119.414 119.414 116.826 2.588 RESID 469 (N): HA 5.193 5.193 4.813 0.380 RESID 469 (N): C 174.466 174.466 174.828 -0.362 RESID 469 (N): CA 51.313 51.313 52.295 -0.982 RESID 469 (N): CB 37.523 37.523 39.865 -2.342 RESID 469 (N): H 7.746 7.746 7.359 0.387 RESID 470 (E): N 113.846 113.846 119.246 -5.400 RESID 470 (E): HA 3.829 3.829 4.282 -0.453 RESID 470 (E): C 174.775 174.775 176.556 -1.781 RESID 470 (E): CA 57.245 57.245 57.052 0.193 RESID 470 (E): CB 27.522 27.522 28.397 -0.875 RESID 470 (E): H 8.640 8.640 8.712 -0.072 RESID 471 (H): N 108.193 108.193 113.379 -5.186 RESID 471 (H): HA 3.229 3.229 4.216 -0.987 RESID 471 (H): C 174.348 174.348 174.414 -0.066 RESID 471 (H): CA 58.844 58.844 57.569 1.275 RESID 471 (H): CB 27.130 27.130 28.166 -1.036 RESID 471 (H): H 7.338 7.338 7.710 -0.372 RESID 472 (K): N 118.919 118.919 118.995 -0.076 RESID 472 (K): HA 4.452 4.452 4.574 -0.122 RESID 472 (K): CA 55.697 55.697 54.063 1.634 RESID 472 (K): CB 31.936 31.936 31.926 0.010 RESID 472 (K): H 7.445 7.445 7.582 -0.137 RESID 473 (P): HA 4.478 4.478 4.534 -0.056 RESID 473 (P): CA 63.510 63.510 63.259 0.251 RESID 473 (P): CB 32.465 32.465 32.083 0.382 RESID 474 (V): N 123.919 123.919 117.081 6.838 RESID 474 (V): HA 3.903 3.903 3.803 0.100 RESID 474 (V): C 172.270 172.270 176.285 -4.015 RESID 474 (V): CA 63.669 63.669 65.240 -1.571 RESID 474 (V): CB 32.444 32.444 31.493 0.951 RESID 474 (V): H 8.191 8.191 8.265 -0.074 RESID 475 (K): N 113.288 113.288 117.114 -3.826 RESID 475 (K): HA 3.473 3.473 4.087 -0.614 RESID 475 (K): C 175.108 175.108 176.605 -1.497 RESID 475 (K): CA 57.277 57.277 56.944 0.333 RESID 475 (K): CB 28.773 28.773 32.411 -3.638 RESID 475 (K): H 7.177 7.177 7.753 -0.576 RESID 476 (I): N 121.770 121.770 120.412 1.358 RESID 476 (I): HA 3.707 3.707 4.007 -0.300 RESID 476 (I): C 175.026 175.026 175.911 -0.885 RESID 476 (I): CA 61.678 61.678 61.392 0.287 RESID 476 (I): CB 37.094 37.094 38.225 -1.131 RESID 476 (I): H 8.219 8.219 7.523 0.696 RESID 477 (G): N 113.319 113.319 107.892 5.427 RESID 477 (G): C 172.130 172.130 173.893 -1.763 RESID 477 (G): CA 45.654 45.654 44.335 1.319 RESID 477 (G): H 7.560 7.560 8.312 -0.752 RESID 478 (R): N 123.835 123.835 120.032 3.803 RESID 478 (R): HA 4.394 4.394 4.366 0.028 RESID 478 (R): C 175.161 175.161 176.614 -1.453 RESID 478 (R): CA 54.102 54.102 54.804 -0.702 RESID 478 (R): CB 31.940 31.940 31.002 0.938 RESID 478 (R): H 8.633 8.633 8.480 0.153 RESID 479 (D): N 118.261 118.261 117.255 1.006 RESID 479 (D): HA 4.117 4.117 4.610 -0.493 RESID 479 (D): C 178.271 178.271 177.426 0.845 RESID 479 (D): CA 56.800 56.800 54.477 2.323 RESID 479 (D): CB 44.009 44.009 40.544 3.465 RESID 479 (D): H 9.024 9.024 8.346 0.678 RESID 480 (G): N 118.424 118.424 110.464 7.960 RESID 480 (G): C 173.823 173.823 174.435 -0.612 RESID 480 (G): CA 45.333 45.333 45.540 -0.207 RESID 480 (G): H 9.769 9.769 8.953 0.816 RESID 481 (Q): N 122.776 122.776 120.436 2.340 RESID 481 (Q): HA 3.951 3.951 4.358 -0.407 RESID 481 (Q): C 174.972 174.972 175.554 -0.582 RESID 481 (Q): CA 56.047 56.047 55.519 0.528 RESID 481 (Q): CB 29.422 29.422 29.727 -0.305 RESID 481 (Q): H 8.226 8.226 7.588 0.638 RESID 482 (E): N 130.376 130.376 126.312 4.064 RESID 482 (E): HA 4.449 4.449 4.187 0.262 RESID 482 (E): C 177.101 177.101 175.841 1.260 RESID 482 (E): CA 56.839 56.839 55.505 1.334 RESID 482 (E): H 9.098 9.098 8.605 0.493 RESID 483 (I): N 126.412 126.412 126.799 -0.387 RESID 483 (I): HA 3.918 3.918 4.136 -0.218 RESID 483 (I): C 173.089 173.089 174.985 -1.896 RESID 483 (I): CA 60.178 60.178 60.196 -0.018 RESID 483 (I): CB 39.723 39.723 39.983 -0.260 RESID 483 (I): H 8.444 8.444 8.497 -0.053 RESID 484 (E): N 129.557 129.557 124.434 5.123 RESID 484 (E): HA 1.320 1.320 2.040 -0.720 RESID 484 (E): C 173.486 173.486 177.430 -3.944 RESID 484 (E): CA 57.090 57.090 55.465 1.625 RESID 484 (E): CB 29.351 29.351 30.513 -1.162 RESID 484 (E): H 6.121 6.121 8.110 -1.989 RESID 485 (L): N 123.598 123.598 125.895 -2.297 RESID 485 (L): HA 3.889 3.889 4.240 -0.351 RESID 485 (L): C 178.027 178.027 177.887 0.140 RESID 485 (L): CA 59.850 59.850 58.939 0.911 RESID 485 (L): CB 43.257 43.257 41.443 1.814 RESID 485 (L): H 5.797 5.797 8.164 -2.367 RESID 486 (E): N 123.325 123.325 117.640 5.685 RESID 486 (E): HA 3.879 3.879 4.029 -0.150 RESID 486 (E): C 178.236 178.236 178.798 -0.562 RESID 486 (E): CA 59.841 59.841 58.812 1.029 RESID 486 (E): CB 28.316 28.316 28.403 -0.087 RESID 486 (E): H 8.935 8.935 8.861 0.074 RESID 487 (C): N 121.625 121.625 119.818 1.807 RESID 487 (C): HA 3.757 3.757 3.931 -0.174 RESID 487 (C): C 175.782 175.782 176.644 -0.862 RESID 487 (C): CA 61.972 61.972 61.731 0.241 RESID 487 (C): CB 25.537 25.537 27.448 -1.911 RESID 487 (C): H 8.172 8.172 7.788 0.384 RESID 488 (G): N 105.717 105.717 105.850 -0.133 RESID 488 (G): C 174.061 174.061 174.407 -0.346 RESID 488 (G): CA 45.594 45.594 46.363 -0.769 RESID 488 (G): H 8.561 8.561 8.024 0.536 RESID 489 (T): N 118.467 118.467 117.666 0.801 RESID 489 (T): HA 3.298 3.298 3.790 -0.492 RESID 489 (T): C 175.097 175.097 176.317 -1.220 RESID 489 (T): CA 67.528 67.528 66.960 0.568 RESID 489 (T): CB 68.747 68.747 68.541 0.206 RESID 489 (T): H 7.586 7.586 6.848 0.738 RESID 490 (Q): N 117.225 117.225 119.676 -2.451 RESID 490 (Q): HA 3.647 3.647 3.961 -0.314 RESID 490 (Q): C 178.779 178.779 178.340 0.439 RESID 490 (Q): CA 58.612 58.612 58.646 -0.034 RESID 490 (Q): CB 28.322 28.322 28.289 0.033 RESID 490 (Q): H 7.846 7.846 7.422 0.424 RESID 491 (L): N 120.185 120.185 119.152 1.033 RESID 491 (L): HA 3.643 3.643 3.895 -0.252 RESID 491 (L): C 178.354 178.354 178.633 -0.279 RESID 491 (L): CA 57.801 57.801 57.557 0.244 RESID 491 (L): CB 41.620 41.620 41.143 0.477 RESID 491 (L): H 8.188 8.188 7.272 0.916 RESID 492 (C): N 115.095 115.095 115.459 -0.364 RESID 492 (C): HA 3.681 3.681 3.854 -0.173 RESID 492 (C): C 177.797 177.797 177.087 0.710 RESID 492 (C): CA 64.202 64.202 62.304 1.898 RESID 492 (C): CB 27.535 27.535 26.388 1.147 RESID 492 (C): H 7.647 7.647 7.405 0.242 RESID 493 (L): N 117.907 117.907 116.283 1.624 RESID 493 (L): HA 4.119 4.119 4.285 -0.166 RESID 493 (L): C 177.479 177.479 177.896 -0.417 RESID 493 (L): CA 56.568 56.568 56.218 0.350 RESID 493 (L): CB 41.404 41.404 41.936 -0.532 RESID 493 (L): H 7.649 7.649 7.149 0.500 RESID 494 (L): N 118.457 118.457 113.980 4.477 RESID 494 (L): HA 4.210 4.210 4.537 -0.327 RESID 494 (L): C 178.155 178.155 176.375 1.780 RESID 494 (L): CA 55.649 55.649 54.138 1.511 RESID 494 (L): CB 43.837 43.837 42.059 1.778 RESID 494 (L): H 7.559 7.559 7.232 0.327 RESID 495 (F): N 117.017 117.017 120.876 -3.859 RESID 495 (F): HA 4.249 4.249 4.523 -0.274 RESID 495 (F): CA 58.019 58.019 57.801 0.218 RESID 495 (F): CB 38.803 38.803 38.955 -0.152 RESID 495 (F): H 7.297 7.297 7.603 -0.306 RESID 496 (P): HA 4.790 4.790 4.712 0.078 RESID 496 (P): CA 60.936 60.936 61.468 -0.532 RESID 496 (P): CB 30.646 30.646 31.605 -0.959 RESID 497 (P): HA 4.487 4.487 4.543 -0.056 RESID 497 (P): C 177.429 177.429 177.164 0.265 RESID 497 (P): CA 62.386 62.386 62.477 -0.091 RESID 497 (P): CB 32.199 32.199 32.666 -0.467 RESID 498 (D): N 122.191 122.191 119.511 2.680 RESID 498 (D): HA 4.560 4.560 4.561 -0.001 RESID 498 (D): C 176.583 176.583 177.301 -0.718 RESID 498 (D): CA 55.116 55.116 53.860 1.256 RESID 498 (D): CB 42.236 42.236 39.924 2.312 RESID 498 (D): H 8.708 8.708 8.794 -0.086 RESID 499 (E): N 120.236 120.236 119.820 0.416 RESID 499 (E): HA 4.330 4.330 4.148 0.182 RESID 499 (E): C 176.304 176.304 178.296 -1.992 RESID 499 (E): CA 56.341 56.341 58.494 -2.153 RESID 499 (E): CB 30.082 30.082 28.657 1.425 RESID 499 (E): H 8.590 8.590 8.776 -0.186 RESID 500 (S): N 116.795 116.795 113.935 2.860 RESID 500 (S): HA 4.442 4.442 4.459 -0.017 RESID 500 (S): C 174.292 174.292 175.711 -1.419 RESID 500 (S): CA 58.382 58.382 60.064 -1.682 RESID 500 (S): CB 63.744 63.744 63.005 0.739 RESID 500 (S): H 8.297 8.297 7.924 0.373 RESID 501 (I): N 121.975 121.975 121.527 0.448 RESID 501 (I): HA 4.231 4.231 3.916 0.315 RESID 501 (I): C 175.043 175.043 175.981 -0.938 RESID 501 (I): CA 60.977 60.977 62.690 -1.713 RESID 501 (I): CB 38.957 38.957 38.263 0.694 RESID 501 (I): H 8.053 8.053 7.911 0.142 N HA C CA CB H RESID 350 (K): ----- -0.023 ----- -0.206 -0.239 ----- RESID 351 (L): -0.814 -0.155 -0.571 0.247 0.087 -0.044 RESID 352 (K): -2.345 -0.163 0.437 0.360 0.206 -0.597 RESID 353 (S): -1.110 0.031 0.412 0.060 0.178 0.162 RESID 354 (V): 1.182 0.106 -0.696 -1.342 0.019 -0.189 RESID 355 (L): -2.122 -0.216 -0.850 -1.811 0.923 0.174 RESID 356 (Q): 3.798 -0.243 -1.193 -0.406 -0.416 -0.562 RESID 357 (D): 4.574 -0.519 -1.153 1.218 -3.032 1.289 RESID 358 (A): -3.919 0.094 1.278 -0.461 0.300 -0.983 RESID 359 (R): -1.960 -0.036 -0.625 -0.454 0.342 -0.303 RESID 360 (F): -1.185 -0.038 -0.140 -0.345 2.211 0.592 RESID 361 (F): -1.640 -0.287 -1.101 0.012 -0.306 -0.332 RESID 362 (L): -0.231 -0.003 -0.741 -0.887 1.153 -0.182 RESID 363 (I): 1.130 0.100 0.440 -3.049 -2.764 0.040 RESID 364 (K): 0.371 0.231 -1.895 -3.273 -5.242 0.712 RESID 365 (S): -8.809 -0.995 2.939 -3.919 -0.717 -1.937 RESID 366 (N): 6.544 0.072 ----- 0.228 -0.815 1.112 RESID 367 (N): -2.668 0.286 ----- -0.101 0.243 0.547 RESID 368 (H): ----- -0.161 2.145 0.338 1.330 ----- RESID 369 (E): 4.612 -0.160 1.141 2.271 -0.204 1.181 RESID 370 (N): -0.358 0.308 0.837 -0.831 -1.322 1.162 RESID 371 (V): 1.618 0.102 -0.385 -0.168 -0.915 -0.680 RESID 372 (S): 1.835 -0.112 0.984 0.496 -1.168 0.310 RESID 373 (L): 2.959 0.054 0.840 1.220 0.303 0.139 RESID 374 (A): 2.117 0.234 3.665 0.909 1.817 0.640 RESID 375 (K): 3.434 -0.427 -0.548 1.107 1.346 0.660 RESID 376 (A): 1.180 0.095 1.171 0.145 0.710 0.117 RESID 377 (K): -1.821 0.014 0.084 0.572 0.644 1.110 RESID 378 (G): 1.844 ----- 1.626 1.829 ----- -0.000 RESID 379 (V): -2.304 0.274 0.285 -1.896 2.067 -0.630 RESID 380 (W): -5.824 0.311 0.027 0.130 0.920 0.159 RESID 381 (S): 4.608 ----- -2.819 1.636 3.281 -1.448 RESID 382 (T): 0.871 0.574 ----- -1.912 -0.067 1.036 RESID 383 (L): 1.586 0.223 ----- -0.651 -0.714 -0.711 RESID 384 (P): ----- 0.248 0.422 1.226 0.639 ----- RESID 385 (V): 1.159 -0.075 1.061 1.606 -0.476 0.296 RESID 386 (N): 0.226 -0.010 -0.882 -1.036 -0.292 -0.754 RESID 387 (E): 5.267 -0.261 -0.411 -0.444 0.251 0.541 RESID 388 (K): -3.045 0.184 0.277 -0.334 0.095 -0.207 RESID 389 (K): -1.085 -0.034 0.321 0.308 0.228 -0.191 RESID 390 (L): 0.955 0.036 -0.073 0.517 0.071 0.458 RESID 391 (N): 0.486 0.286 0.309 0.733 -0.393 0.237 RESID 392 (L): -1.260 -0.095 ----- 0.274 -0.157 -0.179 RESID 393 (A): 0.730 -0.179 -0.566 0.675 -0.127 0.242 RESID 394 (F): 0.074 -0.200 0.936 0.490 -0.290 1.285 RESID 395 (R): -3.334 0.041 -0.586 -0.106 0.561 -0.282 RESID 396 (S): -1.467 0.183 -1.962 -0.420 0.600 -0.070 RESID 397 (A): 0.292 0.244 1.085 -0.314 0.606 0.203 RESID 398 (R): 2.343 -0.124 1.279 -0.054 -0.630 0.216 RESID 399 (S): -0.232 -0.033 -0.578 -1.073 -0.507 -0.756 RESID 400 (V): 4.662 -0.275 -1.089 -0.314 -1.849 0.285 RESID 401 (I): 3.143 ----- -0.810 -1.635 -2.975 0.048 RESID 402 (L): -0.289 -0.093 ----- -1.320 -0.002 -0.048 RESID 403 (I): 1.739 -0.101 -0.587 0.433 0.169 -0.144 RESID 404 (F): -2.827 ----- 2.690 0.371 2.285 -0.718 RESID 405 (S): -0.272 0.029 1.628 -0.521 -2.416 1.017 RESID 406 (V): 7.714 -0.847 1.063 2.223 -2.460 1.116 RESID 407 (R): 4.846 0.321 -2.940 -2.312 1.508 0.775 RESID 408 (E): 3.130 -0.128 -0.697 1.572 -1.933 0.220 RESID 409 (S): -0.700 -0.185 0.519 1.069 1.003 0.690 RESID 410 (G): 3.023 ----- -1.202 0.441 ----- 0.864 RESID 411 (K): -4.825 -0.305 -2.376 -1.474 4.448 -0.445 RESID 412 (F): -5.520 0.279 1.004 -1.284 3.234 0.129 RESID 413 (Q): -2.424 -0.176 -2.430 1.962 -1.222 -0.216 RESID 414 (G): -2.394 ----- 0.206 -1.065 ----- -0.449 RESID 415 (F): -3.499 0.033 0.476 1.557 0.077 1.475 RESID 416 (A): 2.773 0.016 -1.345 -0.679 2.127 0.250 RESID 417 (R): -1.120 0.216 0.422 -0.974 0.638 0.275 RESID 418 (L): 0.791 0.060 1.140 0.499 2.311 0.381 RESID 419 (S): -1.128 0.473 -0.833 -1.664 1.067 0.234 RESID 420 (S): 3.492 -0.134 -1.709 0.770 2.711 0.177 RESID 421 (E): -6.787 0.296 1.271 -0.447 1.155 -0.603 RESID 422 (S): 4.201 -1.285 -0.241 -1.369 -2.086 0.812 RESID 423 (H): -3.736 0.026 ----- -0.577 0.810 -0.432 RESID 424 (H): ----- ----- ----- 1.239 -0.523 ----- RESID 425 (G): -0.223 ----- ----- 0.662 ----- 0.535 RESID 426 (G): 0.900 ----- ----- -0.353 ----- 0.640 RESID 427 (S): 0.915 -0.110 ----- 0.526 -1.153 0.025 RESID 428 (P): ----- -0.363 ----- 0.635 -0.355 ----- RESID 429 (I): 3.245 -0.338 ----- -2.249 -0.792 -0.124 RESID 430 (H): 3.450 0.173 0.136 -0.786 0.045 -0.198 RESID 431 (W): -1.556 -0.105 0.380 -0.301 1.581 -0.360 RESID 432 (V): 1.364 -0.098 1.839 0.779 -0.391 1.394 RESID 433 (L): 1.235 0.007 ----- -1.125 0.532 0.587 RESID 434 (P): ----- 0.065 -1.136 -0.895 0.356 ----- RESID 435 (A): 0.330 -0.122 ----- 0.458 -1.022 -0.089 RESID 436 (G): 0.564 ----- -0.411 -0.477 ----- 0.185 RESID 437 (M): 1.167 -0.032 -0.167 0.473 -1.563 0.491 RESID 438 (S): 1.217 -0.173 ----- -0.898 -0.904 -0.826 RESID 439 (A): -0.810 -0.330 ----- 0.765 -0.771 0.067 RESID 440 (K): ----- 0.005 0.685 -0.542 0.251 ----- RESID 441 (M): 2.385 -0.336 -1.444 1.611 -0.697 0.124 RESID 442 (L): -0.691 -0.164 -0.806 -0.492 -1.761 -0.878 RESID 443 (G): 1.084 ----- -0.989 0.837 ----- -0.649 RESID 444 (G): -1.214 ----- ----- 0.057 ----- 0.140 RESID 445 (V): 1.922 0.387 0.659 -1.575 1.805 0.849 RESID 446 (F): 3.281 -0.924 0.516 3.181 -0.815 1.297 RESID 447 (K): -0.144 0.278 -0.587 -0.004 0.383 -1.137 RESID 448 (I): -1.775 -0.257 -1.416 0.140 -1.056 -0.643 RESID 449 (D): -1.945 0.009 1.360 -0.590 -0.199 0.148 RESID 450 (W): -0.718 -0.809 ----- 2.328 -0.603 0.125 RESID 451 (I): 0.441 0.158 -0.658 -0.830 0.590 0.547 RESID 452 (C): 1.880 0.124 0.515 0.334 -0.620 0.245 RESID 453 (R): 4.865 0.119 -1.454 0.213 0.156 1.489 RESID 454 (R): 0.465 -0.055 -2.265 -0.485 0.439 0.416 RESID 455 (E): -8.461 -0.100 1.101 -1.217 1.256 -0.885 RESID 456 (L): -1.713 -0.046 ----- -0.570 1.814 -0.616 RESID 457 (P): ----- 0.128 ----- 0.385 0.266 ----- RESID 458 (F): 1.989 ----- ----- -3.447 -0.859 0.172 RESID 459 (T): ----- -0.045 0.576 -0.604 -0.271 ----- RESID 460 (K): -0.924 0.105 -0.827 -1.039 -0.128 0.004 RESID 461 (S): -2.310 -0.220 0.911 0.035 1.666 0.375 RESID 462 (A): -0.499 0.114 -1.301 0.402 0.312 -0.218 RESID 463 (H): -0.139 0.013 -0.198 -0.034 0.740 0.526 RESID 464 (L): 1.655 -0.023 -0.137 -0.464 -0.716 0.152 RESID 465 (T): 3.794 -0.433 -0.904 -1.560 -2.044 0.140 RESID 466 (N): -0.728 0.049 ----- -1.592 2.438 -0.256 RESID 467 (P): ----- -0.230 -0.063 0.583 0.649 ----- RESID 468 (W): -2.246 0.538 -0.445 -1.468 0.297 -0.936 RESID 469 (N): 2.588 0.380 -0.362 -0.982 -2.342 0.387 RESID 470 (E): -5.400 -0.453 -1.781 0.193 -0.875 -0.072 RESID 471 (H): -5.186 -0.987 -0.066 1.275 -1.036 -0.372 RESID 472 (K): -0.076 -0.122 ----- 1.634 0.010 -0.137 RESID 473 (P): ----- -0.056 ----- 0.251 0.382 ----- RESID 474 (V): 6.838 0.100 -4.015 -1.571 0.951 -0.074 RESID 475 (K): -3.826 -0.614 -1.497 0.333 -3.638 -0.576 RESID 476 (I): 1.358 -0.300 -0.885 0.287 -1.131 0.696 RESID 477 (G): 5.427 ----- -1.763 1.319 ----- -0.752 RESID 478 (R): 3.803 0.028 -1.453 -0.702 0.938 0.153 RESID 479 (D): 1.006 -0.493 0.845 2.323 3.465 0.678 RESID 480 (G): 7.960 ----- -0.612 -0.207 ----- 0.816 RESID 481 (Q): 2.340 -0.407 -0.582 0.528 -0.305 0.638 RESID 482 (E): 4.064 0.262 1.260 1.334 ----- 0.493 RESID 483 (I): -0.387 -0.218 -1.896 -0.018 -0.260 -0.053 RESID 484 (E): 5.123 -0.720 -3.944 1.625 -1.162 -1.989 RESID 485 (L): -2.297 -0.351 0.140 0.911 1.814 -2.367 RESID 486 (E): 5.685 -0.150 -0.562 1.029 -0.087 0.074 RESID 487 (C): 1.807 -0.174 -0.862 0.241 -1.911 0.384 RESID 488 (G): -0.133 ----- -0.346 -0.769 ----- 0.536 RESID 489 (T): 0.801 -0.492 -1.220 0.568 0.206 0.738 RESID 490 (Q): -2.451 -0.314 0.439 -0.034 0.033 0.424 RESID 491 (L): 1.033 -0.252 -0.279 0.244 0.477 0.916 RESID 492 (C): -0.364 -0.173 0.710 1.898 1.147 0.242 RESID 493 (L): 1.624 -0.166 -0.417 0.350 -0.532 0.500 RESID 494 (L): 4.477 -0.327 1.780 1.511 1.778 0.327 RESID 495 (F): -3.859 -0.274 ----- 0.218 -0.152 -0.306 RESID 496 (P): ----- 0.078 ----- -0.532 -0.959 ----- RESID 497 (P): ----- -0.056 0.265 -0.091 -0.467 ----- RESID 498 (D): 2.680 -0.001 -0.718 1.256 2.312 -0.086 RESID 499 (E): 0.416 0.182 -1.992 -2.153 1.425 -0.186 RESID 500 (S): 2.860 -0.017 -1.419 -1.682 0.739 0.373 RESID 501 (I): 0.448 0.315 -0.938 -1.713 0.694 0.142 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 139 Average Difference: -0.451 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 157 Average Difference: 0.089 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 124 Average Difference: 0.228 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 153 Average Difference: 0.072 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 141 Average Difference: -0.067 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 139 Average Difference: -0.098 +/- 0.667 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.259 0.026 RESID 348 (T): CA 62.540 62.540 63.803 -1.263 RESID 348 (T): CB 69.602 69.602 68.517 1.085 RESID 350 (K): HA 4.170 4.170 4.442 -0.272 RESID 350 (K): CA 58.474 58.474 56.789 1.685 RESID 350 (K): CB 32.279 32.279 33.327 -1.048 RESID 351 (L): N 120.213 120.213 122.875 -2.662 RESID 351 (L): HA 4.100 4.100 4.180 -0.080 RESID 351 (L): C 177.903 177.903 177.630 0.273 RESID 351 (L): CA 57.512 57.512 58.084 -0.572 RESID 351 (L): CB 41.589 41.589 41.604 -0.015 RESID 351 (L): H 8.024 8.024 7.977 0.047 RESID 352 (K): N 116.917 116.917 118.871 -1.954 RESID 352 (K): HA 3.787 3.787 3.977 -0.190 RESID 352 (K): C 179.038 179.038 178.703 0.335 RESID 352 (K): CA 59.975 59.975 58.844 1.131 RESID 352 (K): CB 31.965 31.965 31.631 0.334 RESID 352 (K): H 8.058 8.058 8.065 -0.007 RESID 353 (S): N 112.249 112.249 113.853 -1.604 RESID 353 (S): HA 4.260 4.260 4.221 0.039 RESID 353 (S): C 176.897 176.897 176.654 0.243 RESID 353 (S): CA 61.161 61.161 61.249 -0.088 RESID 353 (S): CB 63.077 63.077 62.880 0.197 RESID 353 (S): H 7.844 7.844 7.607 0.237 RESID 354 (V): N 119.186 119.186 118.383 0.803 RESID 354 (V): HA 4.017 4.017 3.947 0.070 RESID 354 (V): C 176.094 176.094 176.943 -0.849 RESID 354 (V): CA 63.999 63.999 65.769 -1.770 RESID 354 (V): CB 31.878 31.878 31.710 0.168 RESID 354 (V): H 7.685 7.685 7.873 -0.188 RESID 355 (L): N 115.840 115.840 117.469 -1.629 RESID 355 (L): HA 4.037 4.037 4.305 -0.268 RESID 355 (L): C 177.550 177.550 178.276 -0.726 RESID 355 (L): CA 54.949 54.949 56.903 -1.954 RESID 355 (L): CB 41.746 41.746 40.782 0.964 RESID 355 (L): H 7.422 7.422 7.251 0.171 RESID 356 (Q): N 119.443 119.443 115.393 4.050 RESID 356 (Q): HA 3.962 3.962 4.203 -0.241 RESID 356 (Q): C 175.804 175.804 177.010 -1.206 RESID 356 (Q): CA 57.267 57.267 57.658 -0.392 RESID 356 (Q): CB 28.681 28.681 29.057 -0.376 RESID 356 (Q): H 7.068 7.068 7.640 -0.572 RESID 357 (D): N 121.863 121.863 117.393 4.470 RESID 357 (D): HA 4.309 4.309 4.819 -0.510 RESID 357 (D): C 173.997 173.997 174.967 -0.970 RESID 357 (D): CA 55.237 55.237 54.113 1.124 RESID 357 (D): CB 40.328 40.328 43.467 -3.139 RESID 357 (D): H 9.042 9.042 7.816 1.226 RESID 358 (A): N 119.763 119.763 123.656 -3.893 RESID 358 (A): HA 4.611 4.611 4.563 0.048 RESID 358 (A): C 177.500 177.500 176.022 1.478 RESID 358 (A): CA 51.476 51.476 51.726 -0.250 RESID 358 (A): CB 20.108 20.108 19.779 0.329 RESID 358 (A): H 6.955 6.955 8.037 -1.082 RESID 359 (R): N 114.874 114.874 119.207 -4.333 RESID 359 (R): HA 4.623 4.623 4.571 0.052 RESID 359 (R): C 174.269 174.269 175.271 -1.002 RESID 359 (R): CA 54.279 54.279 55.194 -0.915 RESID 359 (R): CB 33.639 33.639 32.040 1.599 RESID 359 (R): H 7.749 7.749 8.262 -0.513 RESID 360 (F): N 119.607 119.607 121.002 -1.395 RESID 360 (F): HA 5.268 5.268 5.334 -0.066 RESID 360 (F): C 174.957 174.957 175.273 -0.316 RESID 360 (F): CA 56.423 56.423 56.865 -0.442 RESID 360 (F): CB 43.358 43.358 41.261 2.097 RESID 360 (F): H 8.975 8.975 8.227 0.748 RESID 361 (F): N 119.346 119.346 120.570 -1.224 RESID 361 (F): HA 4.929 4.929 5.300 -0.370 RESID 361 (F): C 173.329 173.329 174.388 -1.059 RESID 361 (F): CA 56.478 56.478 56.498 -0.020 RESID 361 (F): CB 42.471 42.471 43.098 -0.627 RESID 361 (F): H 9.111 9.111 9.460 -0.349 RESID 362 (L): N 125.607 125.607 125.759 -0.152 RESID 362 (L): HA 4.604 4.604 4.663 -0.059 RESID 362 (L): C 174.016 174.016 174.902 -0.886 RESID 362 (L): CA 54.128 54.128 54.776 -0.648 RESID 362 (L): CB 44.265 44.265 43.050 1.214 RESID 362 (L): H 9.005 9.005 9.170 -0.165 RESID 363 (I): N 129.378 129.378 128.559 0.819 RESID 363 (I): HA 4.538 4.538 5.111 -0.573 RESID 363 (I): C 175.051 175.051 175.351 -0.300 RESID 363 (I): CA 55.741 55.741 57.941 -2.200 RESID 363 (I): CB 37.090 37.090 38.629 -1.539 RESID 363 (I): H 8.980 8.980 8.927 0.053 RESID 364 (K): N 125.419 125.419 125.881 -0.462 RESID 364 (K): HA 5.481 5.481 5.141 0.340 RESID 364 (K): C 173.706 173.706 176.009 -2.303 RESID 364 (K): CA 50.279 50.279 53.487 -3.208 RESID 364 (K): CB 31.234 31.234 35.685 -4.451 RESID 364 (K): H 9.255 9.255 8.896 0.359 RESID 365 (S): N 105.270 105.270 113.677 -8.407 RESID 365 (S): HA 3.830 3.830 4.833 -1.003 RESID 365 (S): C 176.937 176.937 173.658 3.279 RESID 365 (S): CA 53.266 53.266 57.799 -4.533 RESID 365 (S): CB 66.038 66.038 67.175 -1.137 RESID 365 (S): H 6.465 6.465 8.193 -1.728 RESID 366 (N): N 127.222 127.222 121.922 5.300 RESID 366 (N): HA 4.750 4.750 4.678 0.072 RESID 366 (N): CA 54.382 54.382 53.892 0.490 RESID 366 (N): CB 38.115 38.115 39.191 -1.076 RESID 366 (N): H 10.060 10.060 9.140 0.920 RESID 367 (N): N 112.125 112.125 115.994 -3.869 RESID 367 (N): HA 5.078 5.078 4.866 0.212 RESID 367 (N): CA 51.938 51.938 52.188 -0.250 RESID 367 (N): CB 41.274 41.274 40.222 1.052 RESID 367 (N): H 8.180 8.180 7.404 0.776 RESID 368 (H): HA 4.333 4.333 4.405 -0.072 RESID 368 (H): C 178.715 178.715 176.901 1.814 RESID 368 (H): CA 59.472 59.472 60.253 -0.781 RESID 368 (H): CB 31.436 31.436 29.854 1.582 RESID 369 (E): N 124.076 124.076 118.990 5.086 RESID 369 (E): HA 4.074 4.074 4.205 -0.131 RESID 369 (E): C 180.139 180.139 179.134 1.005 RESID 369 (E): CA 61.829 61.829 59.547 2.282 RESID 369 (E): CB 28.763 28.763 28.913 -0.150 RESID 369 (E): H 10.248 10.248 9.082 1.166 RESID 370 (N): N 118.192 118.192 118.799 -0.607 RESID 370 (N): HA 5.215 5.215 4.908 0.307 RESID 370 (N): C 178.685 178.685 177.954 0.731 RESID 370 (N): CA 55.950 55.950 56.842 -0.892 RESID 370 (N): CB 37.157 37.157 38.532 -1.375 RESID 370 (N): H 9.055 9.055 7.923 1.132 RESID 371 (V): N 121.762 121.762 119.906 1.856 RESID 371 (V): HA 3.969 3.969 3.838 0.131 RESID 371 (V): C 177.322 177.322 177.759 -0.437 RESID 371 (V): CA 66.705 66.705 66.043 0.662 RESID 371 (V): CB 30.971 30.971 31.140 -0.169 RESID 371 (V): H 7.195 7.195 7.486 -0.291 RESID 372 (S): N 117.428 117.428 116.166 1.262 RESID 372 (S): HA 4.056 4.056 4.133 -0.077 RESID 372 (S): C 177.806 177.806 177.161 0.645 RESID 372 (S): CA 62.119 62.119 62.331 -0.212 RESID 372 (S): CB 62.027 62.027 63.079 -1.052 RESID 372 (S): H 8.386 8.386 8.501 -0.115 RESID 373 (L): N 125.046 125.046 122.418 2.628 RESID 373 (L): HA 4.207 4.207 4.142 0.065 RESID 373 (L): C 178.848 178.848 177.958 0.890 RESID 373 (L): CA 58.703 58.703 57.661 1.042 RESID 373 (L): CB 42.351 42.351 41.989 0.362 RESID 373 (L): H 8.475 8.475 8.210 0.265 RESID 374 (A): N 123.286 123.286 121.441 1.845 RESID 374 (A): HA 4.816 4.816 4.579 0.237 RESID 374 (A): C 183.318 183.318 179.652 3.666 RESID 374 (A): CA 56.193 56.193 55.309 0.884 RESID 374 (A): CB 21.213 21.213 19.356 1.857 RESID 374 (A): H 8.740 8.740 8.042 0.698 RESID 375 (K): N 120.307 120.307 116.977 3.330 RESID 375 (K): HA 3.166 3.166 3.611 -0.445 RESID 375 (K): C 177.408 177.408 177.936 -0.528 RESID 375 (K): CA 59.449 59.449 58.372 1.077 RESID 375 (K): CB 32.737 32.737 31.354 1.383 RESID 375 (K): H 8.393 8.393 7.797 0.596 RESID 376 (A): N 121.591 121.591 120.814 0.777 RESID 376 (A): HA 4.259 4.259 4.153 0.106 RESID 376 (A): C 180.136 180.136 179.261 0.875 RESID 376 (A): CA 54.240 54.240 54.193 0.047 RESID 376 (A): CB 19.323 19.323 18.630 0.693 RESID 376 (A): H 7.691 7.691 7.553 0.138 RESID 377 (K): N 113.573 113.573 115.736 -2.163 RESID 377 (K): HA 4.497 4.497 4.455 0.042 RESID 377 (K): C 177.469 177.469 177.618 -0.149 RESID 377 (K): CA 55.804 55.804 55.408 0.396 RESID 377 (K): CB 34.569 34.569 33.656 0.913 RESID 377 (K): H 8.661 8.661 7.622 1.039 RESID 378 (G): N 110.593 110.593 108.594 1.999 RESID 378 (G): C 174.883 174.883 173.224 1.659 RESID 378 (G): CA 48.078 48.078 46.137 1.941 RESID 378 (G): H 8.507 8.507 8.460 0.047 RESID 379 (V): N 109.376 109.376 112.037 -2.661 RESID 379 (V): HA 5.845 5.845 5.574 0.271 RESID 379 (V): C 174.006 174.006 173.701 0.305 RESID 379 (V): CA 57.896 57.896 59.680 -1.784 RESID 379 (V): CB 37.372 37.372 35.333 2.039 RESID 379 (V): H 7.177 7.177 7.782 -0.605 RESID 380 (W): N 114.912 114.912 120.767 -5.855 RESID 380 (W): HA 5.597 5.597 5.244 0.353 RESID 380 (W): C 173.146 173.146 173.095 0.051 RESID 380 (W): CA 56.650 56.650 56.434 0.216 RESID 380 (W): CB 34.891 34.891 33.917 0.974 RESID 380 (W): H 8.967 8.967 8.893 0.074 RESID 381 (S): N 121.164 121.164 116.597 4.567 RESID 381 (S): C 169.071 169.071 171.878 -2.807 RESID 381 (S): CA 58.171 58.171 56.525 1.646 RESID 381 (S): CB 67.410 67.410 64.104 3.306 RESID 381 (S): H 5.088 5.088 6.512 -1.424 RESID 382 (T): N 118.263 118.263 116.997 1.266 RESID 382 (T): HA 4.808 4.808 4.185 0.623 RESID 382 (T): CA 58.014 58.014 60.115 -2.101 RESID 382 (T): CB 70.265 70.265 70.331 -0.066 RESID 382 (T): H 9.358 9.358 8.268 1.090 RESID 383 (L): N 122.995 122.995 121.848 1.147 RESID 383 (L): HA 4.646 4.646 4.474 0.172 RESID 383 (L): CA 53.693 53.693 54.471 -0.778 RESID 383 (L): CB 40.472 40.472 40.875 -0.403 RESID 383 (L): H 7.922 7.922 8.722 -0.800 RESID 384 (P): HA 4.412 4.412 4.196 0.216 RESID 384 (P): C 179.424 179.424 178.779 0.645 RESID 384 (P): CA 66.970 66.970 65.706 1.264 RESID 384 (P): CB 32.528 32.528 31.756 0.772 RESID 385 (V): N 117.084 117.084 116.665 0.419 RESID 385 (V): HA 3.764 3.764 3.882 -0.118 RESID 385 (V): C 178.457 178.457 177.142 1.315 RESID 385 (V): CA 66.430 66.430 64.995 1.435 RESID 385 (V): CB 31.373 31.373 31.876 -0.503 RESID 385 (V): H 8.428 8.428 8.110 0.318 RESID 386 (N): N 119.648 119.648 118.473 1.175 RESID 386 (N): HA 4.633 4.633 4.594 0.039 RESID 386 (N): C 176.591 176.591 177.600 -1.009 RESID 386 (N): CA 54.530 54.530 55.536 -1.006 RESID 386 (N): CB 37.895 37.895 38.258 -0.363 RESID 386 (N): H 7.325 7.325 7.938 -0.613 RESID 387 (E): N 125.658 125.658 120.690 4.968 RESID 387 (E): HA 3.854 3.854 4.051 -0.197 RESID 387 (E): C 177.917 177.917 178.399 -0.482 RESID 387 (E): CA 59.232 59.232 59.733 -0.501 RESID 387 (E): CB 29.608 29.608 29.393 0.215 RESID 387 (E): H 8.986 8.986 8.647 0.339 RESID 388 (K): N 116.892 116.892 119.865 -2.973 RESID 388 (K): HA 4.156 4.156 4.029 0.127 RESID 388 (K): C 178.772 178.772 178.660 0.112 RESID 388 (K): CA 59.415 59.415 59.484 -0.069 RESID 388 (K): CB 32.312 32.312 32.362 -0.050 RESID 388 (K): H 7.490 7.490 7.738 -0.248 RESID 389 (K): N 118.355 118.355 119.481 -1.126 RESID 389 (K): HA 4.004 4.004 4.046 -0.042 RESID 389 (K): C 179.471 179.471 179.197 0.274 RESID 389 (K): CA 59.629 59.629 59.314 0.315 RESID 389 (K): CB 32.627 32.627 32.405 0.222 RESID 389 (K): H 7.202 7.202 7.402 -0.200 RESID 390 (L): N 120.598 120.598 119.764 0.834 RESID 390 (L): HA 3.529 3.529 3.487 0.042 RESID 390 (L): C 178.770 178.770 178.850 -0.080 RESID 390 (L): CA 57.752 57.752 57.282 0.470 RESID 390 (L): CB 41.326 41.326 41.294 0.032 RESID 390 (L): H 8.476 8.476 8.014 0.462 RESID 391 (N): N 118.795 118.795 118.207 0.588 RESID 391 (N): HA 4.760 4.760 4.489 0.271 RESID 391 (N): C 178.298 178.298 178.022 0.276 RESID 391 (N): CA 56.637 56.637 55.958 0.680 RESID 391 (N): CB 37.921 37.921 38.426 -0.505 RESID 391 (N): H 8.327 8.327 8.139 0.188 RESID 392 (L): N 118.602 118.602 120.271 -1.669 RESID 392 (L): HA 4.065 4.065 4.145 -0.080 RESID 392 (L): CA 57.821 57.821 57.586 0.235 RESID 392 (L): CB 41.588 41.588 41.689 -0.101 RESID 392 (L): H 7.827 7.827 8.127 -0.300 RESID 393 (A): N 122.947 122.947 122.009 0.938 RESID 393 (A): HA 4.077 4.077 4.097 -0.020 RESID 393 (A): C 178.807 178.807 179.272 -0.465 RESID 393 (A): CA 55.075 55.075 54.849 0.226 RESID 393 (A): CB 18.344 18.344 18.065 0.279 RESID 393 (A): H 8.175 8.175 7.872 0.303 RESID 394 (F): N 118.422 118.422 118.224 0.198 RESID 394 (F): HA 3.943 3.943 4.110 -0.167 RESID 394 (F): C 177.226 177.226 176.299 0.927 RESID 394 (F): CA 61.467 61.467 60.908 0.558 RESID 394 (F): CB 38.916 38.916 39.164 -0.248 RESID 394 (F): H 8.874 8.874 7.565 1.309 RESID 395 (R): N 112.973 112.973 115.986 -3.013 RESID 395 (R): HA 4.084 4.084 4.085 -0.001 RESID 395 (R): C 176.872 176.872 177.253 -0.381 RESID 395 (R): CA 57.090 57.090 56.839 0.251 RESID 395 (R): CB 31.083 31.083 30.072 1.012 RESID 395 (R): H 7.380 7.380 7.692 -0.312 RESID 396 (S): N 112.074 112.074 114.073 -1.999 RESID 396 (S): HA 4.538 4.538 4.422 0.116 RESID 396 (S): C 173.255 173.255 173.822 -0.567 RESID 396 (S): CA 58.687 58.687 59.553 -0.866 RESID 396 (S): CB 64.967 64.967 63.994 0.973 RESID 396 (S): H 7.595 7.595 7.647 -0.052 RESID 397 (A): N 124.284 124.284 121.710 2.574 RESID 397 (A): HA 4.649 4.649 4.499 0.150 RESID 397 (A): C 177.289 177.289 175.824 1.465 RESID 397 (A): CA 50.968 50.968 50.694 0.274 RESID 397 (A): CB 21.302 21.302 20.665 0.638 RESID 397 (A): H 7.836 7.836 7.209 0.627 RESID 398 (R): N 121.621 121.621 119.859 1.762 RESID 398 (R): HA 3.941 3.941 4.025 -0.084 RESID 398 (R): C 176.848 176.848 175.266 1.582 RESID 398 (R): CA 58.279 58.279 58.462 -0.183 RESID 398 (R): CB 30.377 30.377 30.881 -0.504 RESID 398 (R): H 8.762 8.762 8.766 -0.004 RESID 399 (S): N 109.404 109.404 109.041 0.363 RESID 399 (S): HA 4.589 4.589 4.596 -0.007 RESID 399 (S): C 171.564 171.564 172.038 -0.474 RESID 399 (S): CA 57.202 57.202 58.370 -1.168 RESID 399 (S): CB 66.275 66.275 66.638 -0.363 RESID 399 (S): H 7.012 7.012 7.825 -0.813 RESID 400 (V): N 126.207 126.207 121.548 4.659 RESID 400 (V): HA 4.497 4.497 4.916 -0.419 RESID 400 (V): C 173.507 173.507 174.428 -0.921 RESID 400 (V): CA 61.262 61.262 61.067 0.195 RESID 400 (V): CB 32.847 32.847 34.451 -1.604 RESID 400 (V): H 9.136 9.136 8.903 0.233 RESID 401 (I): N 128.834 128.834 126.339 2.495 RESID 401 (I): C 173.823 173.823 174.708 -0.885 RESID 401 (I): CA 57.194 57.194 58.949 -1.755 RESID 401 (I): CB 36.857 36.857 39.421 -2.564 RESID 401 (I): H 9.189 9.189 9.156 0.033 RESID 402 (L): N 126.903 126.903 127.713 -0.810 RESID 402 (L): HA 4.837 4.837 4.814 0.023 RESID 402 (L): CA 52.450 52.450 53.938 -1.488 RESID 402 (L): CB 42.632 42.632 42.186 0.446 RESID 402 (L): H 9.174 9.174 9.187 -0.013 RESID 403 (I): N 124.568 124.568 123.040 1.528 RESID 403 (I): HA 4.509 4.509 4.629 -0.120 RESID 403 (I): C 174.651 174.651 175.435 -0.784 RESID 403 (I): CA 60.833 60.833 60.313 0.520 RESID 403 (I): CB 38.998 38.998 38.744 0.254 RESID 403 (I): H 8.860 8.860 9.049 -0.189 RESID 404 (F): N 125.452 125.452 128.324 -2.872 RESID 404 (F): C 178.143 178.143 175.845 2.298 RESID 404 (F): CA 58.793 58.793 58.626 0.167 RESID 404 (F): CB 42.522 42.522 40.372 2.150 RESID 404 (F): H 8.640 8.640 9.315 -0.675 RESID 405 (S): N 114.931 114.931 115.327 -0.396 RESID 405 (S): HA 5.702 5.702 5.250 0.452 RESID 405 (S): C 174.559 174.559 172.563 1.996 RESID 405 (S): CA 56.143 56.143 57.401 -1.258 RESID 405 (S): CB 63.617 63.617 66.146 -2.529 RESID 405 (S): H 9.301 9.301 8.385 0.916 RESID 406 (V): N 131.645 131.645 122.267 9.378 RESID 406 (V): HA 3.967 3.967 4.811 -0.844 RESID 406 (V): C 177.547 177.547 176.418 1.129 RESID 406 (V): CA 62.888 62.888 60.144 2.744 RESID 406 (V): CB 31.933 31.933 34.164 -2.232 RESID 406 (V): H 9.535 9.535 7.969 1.566 RESID 407 (R): N 131.551 131.551 126.511 5.040 RESID 407 (R): HA 4.298 4.298 3.999 0.299 RESID 407 (R): C 175.157 175.157 177.506 -2.349 RESID 407 (R): CA 58.080 58.080 59.906 -1.826 RESID 407 (R): CB 31.978 31.978 30.575 1.403 RESID 407 (R): H 9.415 9.415 8.394 1.021 RESID 408 (E): N 119.693 119.693 116.863 2.830 RESID 408 (E): HA 4.151 4.151 4.225 -0.074 RESID 408 (E): C 176.444 176.444 177.047 -0.603 RESID 408 (E): CA 59.505 59.505 57.820 1.685 RESID 408 (E): CB 27.638 27.638 29.481 -1.843 RESID 408 (E): H 8.602 8.602 8.241 0.361 RESID 409 (S): N 113.912 113.912 114.386 -0.474 RESID 409 (S): HA 4.358 4.358 4.520 -0.162 RESID 409 (S): C 176.433 176.433 175.690 0.743 RESID 409 (S): CA 59.850 59.850 58.326 1.524 RESID 409 (S): CB 64.913 64.913 64.009 0.904 RESID 409 (S): H 8.158 8.158 7.395 0.763 RESID 410 (G): N 112.529 112.529 109.470 3.059 RESID 410 (G): C 172.734 172.734 173.561 -0.827 RESID 410 (G): CA 46.154 46.154 45.651 0.503 RESID 410 (G): H 9.218 9.218 8.272 0.946 RESID 411 (K): N 116.618 116.618 120.872 -4.254 RESID 411 (K): HA 4.114 4.114 4.247 -0.133 RESID 411 (K): C 174.117 174.117 175.730 -1.613 RESID 411 (K): CA 54.380 54.380 55.742 -1.362 RESID 411 (K): CB 38.631 38.631 34.180 4.451 RESID 411 (K): H 6.855 6.855 7.050 -0.195 RESID 412 (F): N 116.720 116.720 122.564 -5.844 RESID 412 (F): HA 5.437 5.437 4.995 0.442 RESID 412 (F): C 177.851 177.851 177.209 0.642 RESID 412 (F): CA 56.781 56.781 58.023 -1.242 RESID 412 (F): CB 42.335 42.335 39.077 3.258 RESID 412 (F): H 8.632 8.632 8.454 0.178 RESID 413 (Q): N 120.952 120.952 122.804 -1.852 RESID 413 (Q): HA 4.470 4.470 4.673 -0.203 RESID 413 (Q): C 173.679 173.679 176.234 -2.555 RESID 413 (Q): CA 58.552 58.552 55.914 2.638 RESID 413 (Q): CB 28.877 28.877 30.146 -1.269 RESID 413 (Q): H 8.707 8.707 9.225 -0.518 RESID 414 (G): N 102.673 102.673 105.554 -2.881 RESID 414 (G): C 172.030 172.030 171.765 0.265 RESID 414 (G): CA 44.474 44.474 45.569 -1.095 RESID 414 (G): H 7.359 7.359 7.848 -0.489 RESID 415 (F): N 112.044 112.044 115.530 -3.486 RESID 415 (F): HA 5.826 5.826 5.781 0.045 RESID 415 (F): C 173.285 173.285 172.821 0.464 RESID 415 (F): CA 56.479 56.479 54.853 1.626 RESID 415 (F): CB 42.376 42.376 42.276 0.100 RESID 415 (F): H 9.036 9.036 7.632 1.404 RESID 416 (A): N 123.879 123.879 121.003 2.876 RESID 416 (A): HA 4.641 4.641 4.643 -0.002 RESID 416 (A): C 173.540 173.540 174.847 -1.307 RESID 416 (A): CA 50.050 50.050 50.797 -0.747 RESID 416 (A): CB 24.314 24.314 22.193 2.121 RESID 416 (A): H 9.242 9.242 8.972 0.270 RESID 417 (R): N 121.136 121.136 122.222 -1.086 RESID 417 (R): HA 5.186 5.186 4.974 0.212 RESID 417 (R): C 175.969 175.969 175.492 0.477 RESID 417 (R): CA 53.824 53.824 54.757 -0.932 RESID 417 (R): CB 33.132 33.132 32.546 0.586 RESID 417 (R): H 8.884 8.884 8.619 0.265 RESID 418 (L): N 128.327 128.327 127.484 0.843 RESID 418 (L): HA 4.303 4.303 4.212 0.091 RESID 418 (L): C 176.662 176.662 175.469 1.193 RESID 418 (L): CA 56.045 56.045 55.553 0.492 RESID 418 (L): CB 44.154 44.154 41.781 2.373 RESID 418 (L): H 8.977 8.977 8.582 0.395 RESID 419 (S): N 120.522 120.522 121.663 -1.141 RESID 419 (S): HA 4.985 4.985 4.512 0.473 RESID 419 (S): C 173.808 173.808 174.606 -0.798 RESID 419 (S): CA 57.791 57.791 59.494 -1.703 RESID 419 (S): CB 64.487 64.487 63.512 0.975 RESID 419 (S): H 9.082 9.082 8.773 0.309 RESID 420 (S): N 117.374 117.374 113.830 3.544 RESID 420 (S): HA 4.073 4.073 4.227 -0.154 RESID 420 (S): C 170.592 170.592 172.347 -1.755 RESID 420 (S): CA 57.619 57.619 56.816 0.803 RESID 420 (S): CB 67.048 67.048 64.325 2.723 RESID 420 (S): H 7.646 7.646 7.438 0.208 RESID 421 (E): N 113.100 113.100 119.820 -6.720 RESID 421 (E): HA 4.475 4.475 4.297 0.178 RESID 421 (E): C 178.184 178.184 176.959 1.225 RESID 421 (E): CA 55.489 55.489 55.516 -0.027 RESID 421 (E): CB 31.745 31.745 30.732 1.013 RESID 421 (E): H 7.531 7.531 8.258 -0.727 RESID 422 (S): N 120.216 120.216 115.491 4.725 RESID 422 (S): HA 3.321 3.321 4.586 -1.265 RESID 422 (S): C 174.399 174.399 174.234 0.165 RESID 422 (S): CA 57.971 57.971 59.887 -1.916 RESID 422 (S): CB 61.833 61.833 63.803 -1.970 RESID 422 (S): H 9.304 9.304 8.387 0.917 RESID 423 (H): N 118.768 118.768 121.490 -2.722 RESID 423 (H): HA 4.825 4.825 4.701 0.124 RESID 423 (H): CA 55.067 55.067 55.806 -0.739 RESID 423 (H): CB 32.920 32.920 33.383 -0.463 RESID 423 (H): H 8.196 8.196 8.054 0.142 RESID 424 (H): CA 57.006 57.006 55.126 1.880 RESID 424 (H): CB 32.071 32.071 30.964 1.107 RESID 425 (G): N 109.164 109.164 107.705 1.459 RESID 425 (G): CA 45.859 45.859 44.809 1.050 RESID 425 (G): H 8.445 8.445 6.388 2.057 RESID 426 (G): N 108.287 108.287 107.436 0.851 RESID 426 (G): CA 44.023 44.023 44.509 -0.486 RESID 426 (G): H 8.280 8.280 7.307 0.973 RESID 427 (S): N 117.704 117.704 116.023 1.681 RESID 427 (S): HA 4.524 4.524 4.597 -0.073 RESID 427 (S): CA 56.885 56.885 56.523 0.362 RESID 427 (S): CB 62.560 62.560 63.715 -1.155 RESID 427 (S): H 8.323 8.323 8.395 -0.072 RESID 428 (P): HA 4.176 4.176 4.333 -0.157 RESID 428 (P): CA 62.935 62.935 62.506 0.429 RESID 428 (P): CB 31.980 31.980 32.179 -0.200 RESID 429 (I): N 122.475 122.475 119.557 2.918 RESID 429 (I): HA 3.589 3.589 3.812 -0.223 RESID 429 (I): CA 58.257 58.257 60.577 -2.320 RESID 429 (I): CB 36.834 36.834 37.543 -0.709 RESID 429 (I): H 7.971 7.971 7.951 0.020 RESID 430 (H): N 127.083 127.083 124.510 2.573 RESID 430 (H): HA 4.561 4.561 4.538 0.023 RESID 430 (H): C 174.520 174.520 174.580 -0.060 RESID 430 (H): CA 54.317 54.317 55.754 -1.437 RESID 430 (H): CB 27.572 27.572 27.574 -0.002 RESID 430 (H): H 8.331 8.331 8.301 0.030 RESID 431 (W): N 121.510 121.510 123.468 -1.958 RESID 431 (W): HA 4.429 4.429 4.568 -0.139 RESID 431 (W): C 176.822 176.822 176.557 0.265 RESID 431 (W): CA 56.409 56.409 56.931 -0.522 RESID 431 (W): CB 31.328 31.328 30.108 1.220 RESID 431 (W): H 7.281 7.281 7.781 -0.500 RESID 432 (V): N 125.558 125.558 123.724 1.834 RESID 432 (V): HA 3.986 3.986 4.322 -0.336 RESID 432 (V): C 176.994 176.994 174.676 2.318 RESID 432 (V): CA 63.019 63.019 62.016 1.003 RESID 432 (V): CB 31.058 31.058 32.538 -1.480 RESID 432 (V): H 10.111 10.111 8.465 1.646 RESID 433 (L): N 131.040 131.040 128.864 2.176 RESID 433 (L): HA 4.454 4.454 4.691 -0.237 RESID 433 (L): CA 52.182 52.182 52.291 -0.109 RESID 433 (L): CB 41.421 41.421 41.027 0.394 RESID 433 (L): H 8.648 8.648 8.441 0.207 RESID 434 (P): HA 4.465 4.465 4.548 -0.083 RESID 434 (P): C 175.318 175.318 176.153 -0.835 RESID 434 (P): CA 61.780 61.780 62.325 -0.545 RESID 434 (P): CB 32.495 32.495 32.023 0.472 RESID 435 (A): N 124.253 124.253 123.547 0.706 RESID 435 (A): HA 4.101 4.101 4.181 -0.080 RESID 435 (A): CA 53.801 53.801 53.342 0.459 RESID 435 (A): CB 17.937 17.937 19.059 -1.122 RESID 435 (A): H 8.430 8.430 8.515 -0.085 RESID 436 (G): N 110.835 110.835 109.175 1.660 RESID 436 (G): C 173.989 173.989 174.858 -0.869 RESID 436 (G): CA 45.132 45.132 45.185 -0.054 RESID 436 (G): H 8.651 8.651 8.554 0.097 RESID 437 (M): N 120.075 120.075 119.627 0.448 RESID 437 (M): HA 4.631 4.631 4.588 0.043 RESID 437 (M): C 174.776 174.776 174.773 0.003 RESID 437 (M): CA 55.293 55.293 55.853 -0.561 RESID 437 (M): CB 34.209 34.209 34.187 0.022 RESID 437 (M): H 7.912 7.912 7.648 0.264 RESID 438 (S): N 116.658 116.658 117.328 -0.670 RESID 438 (S): HA 4.639 4.639 4.695 -0.056 RESID 438 (S): CA 56.132 56.132 56.656 -0.524 RESID 438 (S): CB 65.401 65.401 65.596 -0.195 RESID 438 (S): H 7.761 7.761 8.465 -0.704 RESID 439 (A): N 124.466 124.466 126.789 -2.323 RESID 439 (A): HA 3.895 3.895 4.264 -0.369 RESID 439 (A): CA 54.959 54.959 54.225 0.734 RESID 439 (A): CB 17.885 17.885 18.765 -0.880 RESID 439 (A): H 8.866 8.866 8.938 -0.072 RESID 440 (K): HA 4.090 4.090 4.131 -0.041 RESID 440 (K): C 178.368 178.368 177.898 0.470 RESID 440 (K): CA 57.505 57.505 57.907 -0.402 RESID 440 (K): CB 31.982 31.982 31.761 0.221 RESID 441 (M): N 118.750 118.750 115.205 3.545 RESID 441 (M): HA 4.027 4.027 4.432 -0.405 RESID 441 (M): C 174.546 174.546 175.709 -1.163 RESID 441 (M): CA 57.821 57.821 57.013 0.808 RESID 441 (M): CB 32.662 32.662 33.356 -0.694 RESID 441 (M): H 7.576 7.576 7.557 0.019 RESID 442 (L): N 115.410 115.410 117.279 -1.869 RESID 442 (L): HA 4.370 4.370 4.435 -0.065 RESID 442 (L): C 176.962 176.962 177.704 -0.742 RESID 442 (L): CA 52.652 52.652 53.770 -1.118 RESID 442 (L): CB 41.981 41.981 43.830 -1.849 RESID 442 (L): H 6.724 6.724 7.463 -0.739 RESID 443 (G): N 105.176 105.176 103.861 1.315 RESID 443 (G): C 174.610 174.610 175.361 -0.751 RESID 443 (G): CA 46.079 46.079 45.148 0.931 RESID 443 (G): H 7.438 7.438 8.000 -0.562 RESID 444 (G): N 109.055 109.055 110.397 -1.342 RESID 444 (G): CA 44.137 44.137 43.886 0.251 RESID 444 (G): H 8.304 8.304 8.004 0.300 RESID 445 (V): N 125.230 125.230 124.087 1.143 RESID 445 (V): HA 4.364 4.364 4.139 0.225 RESID 445 (V): C 176.063 176.063 175.335 0.728 RESID 445 (V): CA 62.295 62.295 63.877 -1.582 RESID 445 (V): CB 33.835 33.835 32.025 1.810 RESID 445 (V): H 8.420 8.420 7.449 0.971 RESID 446 (F): N 128.288 128.288 124.389 3.899 RESID 446 (F): HA 4.186 4.186 5.149 -0.963 RESID 446 (F): C 175.552 175.552 175.006 0.546 RESID 446 (F): CA 57.493 57.493 54.317 3.176 RESID 446 (F): CB 40.854 40.854 41.756 -0.902 RESID 446 (F): H 9.746 9.746 8.432 1.314 RESID 447 (K): N 121.242 121.242 121.424 -0.182 RESID 447 (K): HA 4.824 4.824 4.659 0.165 RESID 447 (K): C 175.923 175.923 176.475 -0.552 RESID 447 (K): CA 55.854 55.854 55.846 0.008 RESID 447 (K): CB 32.844 32.844 32.516 0.328 RESID 447 (K): H 7.908 7.908 9.028 -1.120 RESID 448 (I): N 115.630 115.630 117.647 -2.017 RESID 448 (I): HA 4.969 4.969 5.159 -0.190 RESID 448 (I): C 173.097 173.097 174.517 -1.420 RESID 448 (I): CA 58.813 58.813 58.935 -0.122 RESID 448 (I): CB 41.425 41.425 42.318 -0.893 RESID 448 (I): H 7.946 7.946 8.715 -0.769 RESID 449 (D): N 121.577 121.577 124.860 -3.283 RESID 449 (D): HA 4.996 4.996 5.024 -0.028 RESID 449 (D): C 176.268 176.268 174.984 1.284 RESID 449 (D): CA 51.643 51.643 52.813 -1.170 RESID 449 (D): CB 42.446 42.446 41.919 0.527 RESID 449 (D): H 8.754 8.754 8.759 -0.005 RESID 450 (W): N 125.397 125.397 124.811 0.586 RESID 450 (W): HA 3.676 3.676 4.504 -0.828 RESID 450 (W): CA 60.033 60.033 57.821 2.212 RESID 450 (W): CB 28.325 28.325 28.980 -0.654 RESID 450 (W): H 8.797 8.797 8.680 0.117 RESID 451 (I): N 124.531 124.531 124.869 -0.338 RESID 451 (I): HA 4.010 4.010 3.868 0.142 RESID 451 (I): C 175.318 175.318 175.994 -0.676 RESID 451 (I): CA 60.491 60.491 61.393 -0.902 RESID 451 (I): CB 37.701 37.701 37.409 0.292 RESID 451 (I): H 8.273 8.273 7.806 0.467 RESID 452 (C): N 117.664 117.664 116.161 1.503 RESID 452 (C): HA 4.628 4.628 4.551 0.077 RESID 452 (C): C 174.202 174.202 173.369 0.833 RESID 452 (C): CA 57.840 57.840 57.721 0.119 RESID 452 (C): CB 29.961 29.961 30.835 -0.874 RESID 452 (C): H 7.285 7.285 7.173 0.112 RESID 453 (R): N 128.982 128.982 123.277 5.705 RESID 453 (R): HA 4.416 4.416 4.265 0.151 RESID 453 (R): C 174.678 174.678 176.301 -1.623 RESID 453 (R): CA 55.640 55.640 55.719 -0.079 RESID 453 (R): CB 30.220 30.220 29.894 0.326 RESID 453 (R): H 10.215 10.215 8.635 1.580 RESID 454 (R): N 120.916 120.916 120.680 0.236 RESID 454 (R): HA 4.356 4.356 4.384 -0.028 RESID 454 (R): C 173.386 173.386 175.421 -2.035 RESID 454 (R): CA 54.518 54.518 55.295 -0.777 RESID 454 (R): CB 31.606 31.606 30.773 0.834 RESID 454 (R): H 7.945 7.945 7.479 0.466 RESID 455 (E): N 112.822 112.822 120.927 -8.105 RESID 455 (E): HA 4.868 4.868 4.974 -0.106 RESID 455 (E): C 176.634 176.634 175.572 1.062 RESID 455 (E): CA 54.720 54.720 56.008 -1.288 RESID 455 (E): CB 32.356 32.356 31.117 1.239 RESID 455 (E): H 7.671 7.671 8.559 -0.888 RESID 456 (L): N 119.458 119.458 121.372 -1.914 RESID 456 (L): HA 4.853 4.853 4.943 -0.090 RESID 456 (L): CA 51.287 51.287 51.920 -0.633 RESID 456 (L): CB 46.628 46.628 44.863 1.765 RESID 456 (L): H 8.453 8.453 9.100 -0.647 RESID 457 (P): HA 4.530 4.530 4.645 -0.115 RESID 457 (P): CA 62.479 62.479 62.220 0.259 RESID 457 (P): CB 32.473 32.473 32.681 -0.207 RESID 458 (F): N 120.576 120.576 122.792 -2.216 RESID 458 (F): CA 55.691 55.691 60.535 -4.844 RESID 458 (F): CB 36.917 36.917 38.571 -1.654 RESID 458 (F): H 8.320 8.320 8.845 -0.525 RESID 459 (T): HA 4.079 4.079 3.823 0.256 RESID 459 (T): C 177.026 177.026 175.951 1.075 RESID 459 (T): CA 64.501 64.501 64.950 -0.449 RESID 459 (T): CB 67.918 67.918 68.456 -0.538 RESID 460 (K): N 118.182 118.182 118.752 -0.570 RESID 460 (K): HA 4.454 4.454 4.359 0.095 RESID 460 (K): C 176.118 176.118 177.098 -0.980 RESID 460 (K): CA 56.535 56.535 56.901 -0.366 RESID 460 (K): CB 32.646 32.646 32.572 0.074 RESID 460 (K): H 7.579 7.579 7.732 -0.153 RESID 461 (S): N 110.236 110.236 112.292 -2.056 RESID 461 (S): HA 4.188 4.188 4.378 -0.190 RESID 461 (S): C 175.657 175.657 174.844 0.813 RESID 461 (S): CA 57.480 57.480 56.984 0.496 RESID 461 (S): CB 65.325 65.325 63.893 1.432 RESID 461 (S): H 7.909 7.909 7.456 0.453 RESID 462 (A): N 125.683 125.683 125.725 -0.042 RESID 462 (A): HA 4.195 4.195 3.136 1.059 RESID 462 (A): C 176.529 176.529 177.863 -1.334 RESID 462 (A): CA 55.042 55.042 54.100 0.942 RESID 462 (A): CB 19.050 19.050 18.243 0.807 RESID 462 (A): H 7.239 7.239 7.287 -0.048 RESID 463 (H): N 113.243 113.243 113.229 0.014 RESID 463 (H): HA 4.528 4.528 4.471 0.057 RESID 463 (H): C 175.092 175.092 175.367 -0.275 RESID 463 (H): CA 56.056 56.056 56.181 -0.125 RESID 463 (H): CB 29.834 29.834 29.104 0.730 RESID 463 (H): H 8.861 8.861 8.209 0.652 RESID 464 (L): N 122.985 122.985 120.820 2.165 RESID 464 (L): HA 4.412 4.412 4.455 -0.043 RESID 464 (L): C 175.610 175.610 175.954 -0.344 RESID 464 (L): CA 53.847 53.847 54.191 -0.345 RESID 464 (L): CB 42.179 42.179 42.986 -0.807 RESID 464 (L): H 7.357 7.357 7.211 0.146 RESID 465 (T): N 114.363 114.363 110.215 4.148 RESID 465 (T): HA 4.320 4.320 4.667 -0.347 RESID 465 (T): C 172.534 172.534 173.347 -0.813 RESID 465 (T): CA 58.703 58.703 60.429 -1.726 RESID 465 (T): CB 70.248 70.248 71.909 -1.661 RESID 465 (T): H 8.111 8.111 7.980 0.131 RESID 466 (N): N 116.730 116.730 120.168 -3.438 RESID 466 (N): HA 5.118 5.118 5.097 0.021 RESID 466 (N): CA 48.289 48.289 50.270 -1.981 RESID 466 (N): CB 40.163 40.163 38.279 1.884 RESID 466 (N): H 8.156 8.156 8.482 -0.326 RESID 467 (P): HA 3.151 3.151 3.424 -0.273 RESID 467 (P): C 175.904 175.904 175.918 -0.014 RESID 467 (P): CA 63.989 63.989 63.435 0.553 RESID 467 (P): CB 32.526 32.526 31.952 0.574 RESID 468 (W): N 114.797 114.797 116.834 -2.037 RESID 468 (W): HA 5.066 5.066 4.540 0.526 RESID 468 (W): C 174.991 174.991 175.522 -0.531 RESID 468 (W): CA 54.548 54.548 56.272 -1.724 RESID 468 (W): CB 27.724 27.724 27.601 0.123 RESID 468 (W): H 7.018 7.018 7.937 -0.919 RESID 469 (N): N 119.414 119.414 116.711 2.703 RESID 469 (N): HA 5.193 5.193 4.827 0.366 RESID 469 (N): C 174.466 174.466 175.863 -1.397 RESID 469 (N): CA 51.313 51.313 52.205 -0.892 RESID 469 (N): CB 37.523 37.523 39.950 -2.427 RESID 469 (N): H 7.746 7.746 7.346 0.400 RESID 470 (E): N 113.846 113.846 120.231 -6.385 RESID 470 (E): HA 3.829 3.829 4.332 -0.503 RESID 470 (E): C 174.775 174.775 176.063 -1.288 RESID 470 (E): CA 57.245 57.245 56.877 0.368 RESID 470 (E): CB 27.522 27.522 27.904 -0.382 RESID 470 (E): H 8.640 8.640 8.734 -0.094 RESID 471 (H): N 108.193 108.193 112.613 -4.420 RESID 471 (H): HA 3.229 3.229 4.290 -1.061 RESID 471 (H): C 174.348 174.348 174.409 -0.061 RESID 471 (H): CA 58.844 58.844 57.551 1.293 RESID 471 (H): CB 27.130 27.130 27.805 -0.675 RESID 471 (H): H 7.338 7.338 7.525 -0.187 RESID 472 (K): N 118.919 118.919 119.083 -0.164 RESID 472 (K): HA 4.452 4.452 4.525 -0.073 RESID 472 (K): CA 55.697 55.697 54.918 0.779 RESID 472 (K): CB 31.936 31.936 32.614 -0.678 RESID 472 (K): H 7.445 7.445 7.998 -0.553 RESID 473 (P): HA 4.478 4.478 4.520 -0.042 RESID 473 (P): CA 63.510 63.510 63.203 0.307 RESID 473 (P): CB 32.465 32.465 32.180 0.285 RESID 474 (V): N 123.919 123.919 117.025 6.894 RESID 474 (V): HA 3.903 3.903 3.839 0.064 RESID 474 (V): C 172.270 172.270 176.297 -4.027 RESID 474 (V): CA 63.669 63.669 65.234 -1.565 RESID 474 (V): CB 32.444 32.444 31.690 0.754 RESID 474 (V): H 8.191 8.191 8.433 -0.242 RESID 475 (K): N 113.288 113.288 117.449 -4.161 RESID 475 (K): HA 3.473 3.473 3.919 -0.446 RESID 475 (K): C 175.108 175.108 176.552 -1.444 RESID 475 (K): CA 57.277 57.277 57.249 0.028 RESID 475 (K): CB 28.773 28.773 32.015 -3.242 RESID 475 (K): H 7.177 7.177 7.663 -0.486 RESID 476 (I): N 121.770 121.770 120.018 1.752 RESID 476 (I): HA 3.707 3.707 3.917 -0.210 RESID 476 (I): C 175.026 175.026 176.087 -1.061 RESID 476 (I): CA 61.678 61.678 61.597 0.081 RESID 476 (I): CB 37.094 37.094 37.925 -0.831 RESID 476 (I): H 8.219 8.219 7.389 0.830 RESID 477 (G): N 113.319 113.319 107.862 5.457 RESID 477 (G): C 172.130 172.130 173.776 -1.646 RESID 477 (G): CA 45.654 45.654 44.313 1.341 RESID 477 (G): H 7.560 7.560 8.291 -0.731 RESID 478 (R): N 123.835 123.835 119.895 3.940 RESID 478 (R): HA 4.394 4.394 4.291 0.103 RESID 478 (R): C 175.161 175.161 176.421 -1.260 RESID 478 (R): CA 54.102 54.102 55.101 -0.999 RESID 478 (R): CB 31.940 31.940 30.908 1.032 RESID 478 (R): H 8.633 8.633 8.477 0.156 RESID 479 (D): N 118.261 118.261 118.189 0.072 RESID 479 (D): HA 4.117 4.117 4.559 -0.442 RESID 479 (D): C 178.271 178.271 177.535 0.736 RESID 479 (D): CA 56.800 56.800 55.585 1.215 RESID 479 (D): CB 44.009 44.009 41.480 2.529 RESID 479 (D): H 9.024 9.024 8.353 0.671 RESID 480 (G): N 118.424 118.424 113.615 4.809 RESID 480 (G): C 173.823 173.823 174.553 -0.730 RESID 480 (G): CA 45.333 45.333 45.677 -0.344 RESID 480 (G): H 9.769 9.769 8.880 0.889 RESID 481 (Q): N 122.776 122.776 120.443 2.333 RESID 481 (Q): HA 3.951 3.951 4.384 -0.433 RESID 481 (Q): C 174.972 174.972 175.080 -0.108 RESID 481 (Q): CA 56.047 56.047 55.136 0.911 RESID 481 (Q): CB 29.422 29.422 29.922 -0.500 RESID 481 (Q): H 8.226 8.226 7.667 0.559 RESID 482 (E): N 130.376 130.376 125.935 4.441 RESID 482 (E): HA 4.449 4.449 4.140 0.309 RESID 482 (E): C 177.101 177.101 175.781 1.320 RESID 482 (E): CA 56.839 56.839 55.279 1.560 RESID 482 (E): H 9.098 9.098 8.590 0.508 RESID 483 (I): N 126.412 126.412 126.785 -0.373 RESID 483 (I): HA 3.918 3.918 4.142 -0.224 RESID 483 (I): C 173.089 173.089 174.795 -1.706 RESID 483 (I): CA 60.178 60.178 60.039 0.139 RESID 483 (I): CB 39.723 39.723 39.929 -0.206 RESID 483 (I): H 8.444 8.444 8.497 -0.053 RESID 484 (E): N 129.557 129.557 124.237 5.320 RESID 484 (E): HA 1.320 1.320 2.090 -0.770 RESID 484 (E): C 173.486 173.486 177.404 -3.918 RESID 484 (E): CA 57.090 57.090 55.466 1.624 RESID 484 (E): CB 29.351 29.351 30.601 -1.250 RESID 484 (E): H 6.121 6.121 8.290 -2.169 RESID 485 (L): N 123.598 123.598 125.623 -2.025 RESID 485 (L): HA 3.889 3.889 4.258 -0.369 RESID 485 (L): C 178.027 178.027 178.079 -0.052 RESID 485 (L): CA 59.850 59.850 58.749 1.101 RESID 485 (L): CB 43.257 43.257 41.445 1.812 RESID 485 (L): H 5.797 5.797 8.103 -2.306 RESID 486 (E): N 123.325 123.325 117.442 5.883 RESID 486 (E): HA 3.879 3.879 4.035 -0.156 RESID 486 (E): C 178.236 178.236 178.864 -0.628 RESID 486 (E): CA 59.841 59.841 58.811 1.030 RESID 486 (E): CB 28.316 28.316 28.434 -0.118 RESID 486 (E): H 8.935 8.935 8.842 0.093 RESID 487 (C): N 121.625 121.625 119.809 1.816 RESID 487 (C): HA 3.757 3.757 3.937 -0.179 RESID 487 (C): C 175.782 175.782 176.655 -0.873 RESID 487 (C): CA 61.972 61.972 61.693 0.279 RESID 487 (C): CB 25.537 25.537 27.389 -1.852 RESID 487 (C): H 8.172 8.172 7.827 0.345 RESID 488 (G): N 105.717 105.717 105.910 -0.193 RESID 488 (G): C 174.061 174.061 174.424 -0.363 RESID 488 (G): CA 45.594 45.594 46.256 -0.662 RESID 488 (G): H 8.561 8.561 8.158 0.403 RESID 489 (T): N 118.467 118.467 118.064 0.403 RESID 489 (T): HA 3.298 3.298 3.776 -0.478 RESID 489 (T): C 175.097 175.097 176.249 -1.152 RESID 489 (T): CA 67.528 67.528 66.834 0.694 RESID 489 (T): CB 68.747 68.747 68.512 0.235 RESID 489 (T): H 7.586 7.586 6.891 0.695 RESID 490 (Q): N 117.225 117.225 119.611 -2.386 RESID 490 (Q): HA 3.647 3.647 3.973 -0.326 RESID 490 (Q): C 178.779 178.779 178.455 0.324 RESID 490 (Q): CA 58.612 58.612 58.575 0.037 RESID 490 (Q): CB 28.322 28.322 28.191 0.131 RESID 490 (Q): H 7.846 7.846 7.466 0.380 RESID 491 (L): N 120.185 120.185 118.835 1.350 RESID 491 (L): HA 3.643 3.643 3.856 -0.213 RESID 491 (L): C 178.354 178.354 178.573 -0.219 RESID 491 (L): CA 57.801 57.801 57.334 0.466 RESID 491 (L): CB 41.620 41.620 41.202 0.418 RESID 491 (L): H 8.188 8.188 7.277 0.911 RESID 492 (C): N 115.095 115.095 115.815 -0.720 RESID 492 (C): HA 3.681 3.681 3.822 -0.141 RESID 492 (C): C 177.797 177.797 176.740 1.057 RESID 492 (C): CA 64.202 64.202 62.718 1.484 RESID 492 (C): CB 27.535 27.535 26.981 0.554 RESID 492 (C): H 7.647 7.647 7.267 0.380 RESID 493 (L): N 117.907 117.907 116.882 1.025 RESID 493 (L): HA 4.119 4.119 4.271 -0.152 RESID 493 (L): C 177.479 177.479 177.751 -0.272 RESID 493 (L): CA 56.568 56.568 56.055 0.513 RESID 493 (L): CB 41.404 41.404 41.955 -0.551 RESID 493 (L): H 7.649 7.649 7.176 0.473 RESID 494 (L): N 118.457 118.457 115.312 3.145 RESID 494 (L): HA 4.210 4.210 4.482 -0.272 RESID 494 (L): C 178.155 178.155 177.044 1.111 RESID 494 (L): CA 55.649 55.649 54.549 1.100 RESID 494 (L): CB 43.837 43.837 42.184 1.653 RESID 494 (L): H 7.559 7.559 7.187 0.372 RESID 495 (F): N 117.017 117.017 120.733 -3.716 RESID 495 (F): HA 4.249 4.249 4.492 -0.243 RESID 495 (F): CA 58.019 58.019 57.424 0.595 RESID 495 (F): CB 38.803 38.803 38.954 -0.151 RESID 495 (F): H 7.297 7.297 7.567 -0.270 RESID 496 (P): HA 4.790 4.790 4.703 0.087 RESID 496 (P): CA 60.936 60.936 61.573 -0.637 RESID 496 (P): CB 30.646 30.646 31.419 -0.773 RESID 497 (P): HA 4.487 4.487 4.544 -0.057 RESID 497 (P): C 177.429 177.429 177.235 0.194 RESID 497 (P): CA 62.386 62.386 62.520 -0.134 RESID 497 (P): CB 32.199 32.199 32.653 -0.454 RESID 498 (D): N 122.191 122.191 120.151 2.040 RESID 498 (D): HA 4.560 4.560 4.479 0.081 RESID 498 (D): C 176.583 176.583 177.487 -0.904 RESID 498 (D): CA 55.116 55.116 54.488 0.628 RESID 498 (D): CB 42.236 42.236 39.914 2.322 RESID 498 (D): H 8.708 8.708 8.815 -0.107 RESID 499 (E): N 120.236 120.236 119.963 0.273 RESID 499 (E): HA 4.330 4.330 4.190 0.140 RESID 499 (E): C 176.304 176.304 177.977 -1.673 RESID 499 (E): CA 56.341 56.341 58.289 -1.948 RESID 499 (E): CB 30.082 30.082 28.748 1.334 RESID 499 (E): H 8.590 8.590 8.596 -0.006 RESID 500 (S): N 116.795 116.795 115.428 1.367 RESID 500 (S): HA 4.442 4.442 4.368 0.074 RESID 500 (S): C 174.292 174.292 175.338 -1.046 RESID 500 (S): CA 58.382 58.382 60.380 -1.998 RESID 500 (S): CB 63.744 63.744 62.817 0.927 RESID 500 (S): H 8.297 8.297 7.807 0.490 RESID 501 (I): N 121.975 121.975 121.207 0.768 RESID 501 (I): HA 4.231 4.231 3.896 0.335 RESID 501 (I): C 175.043 175.043 176.431 -1.388 RESID 501 (I): CA 60.977 60.977 62.699 -1.722 RESID 501 (I): CB 38.957 38.957 38.234 0.723 RESID 501 (I): H 8.053 8.053 7.574 0.479 N HA C CA CB H RESID 350 (K): ----- -0.272 ----- 1.685 -1.048 ----- RESID 351 (L): -2.662 -0.080 0.273 -0.572 -0.015 0.047 RESID 352 (K): -1.954 -0.190 0.335 1.131 0.334 -0.007 RESID 353 (S): -1.604 0.039 0.243 -0.088 0.197 0.237 RESID 354 (V): 0.803 0.070 -0.849 -1.770 0.168 -0.188 RESID 355 (L): -1.629 -0.268 -0.726 -1.954 0.964 0.171 RESID 356 (Q): 4.050 -0.241 -1.206 -0.392 -0.376 -0.572 RESID 357 (D): 4.470 -0.510 -0.970 1.124 -3.139 1.226 RESID 358 (A): -3.893 0.048 1.478 -0.250 0.329 -1.082 RESID 359 (R): -4.333 0.052 -1.002 -0.915 1.599 -0.513 RESID 360 (F): -1.395 -0.066 -0.316 -0.442 2.097 0.748 RESID 361 (F): -1.224 -0.370 -1.059 -0.020 -0.627 -0.349 RESID 362 (L): -0.152 -0.059 -0.886 -0.648 1.214 -0.165 RESID 363 (I): 0.819 -0.573 -0.300 -2.200 -1.539 0.053 RESID 364 (K): -0.462 0.340 -2.303 -3.208 -4.451 0.359 RESID 365 (S): -8.407 -1.003 3.279 -4.533 -1.137 -1.728 RESID 366 (N): 5.300 0.072 ----- 0.490 -1.076 0.920 RESID 367 (N): -3.869 0.212 ----- -0.250 1.052 0.776 RESID 368 (H): ----- -0.072 1.814 -0.781 1.582 ----- RESID 369 (E): 5.086 -0.131 1.005 2.282 -0.150 1.166 RESID 370 (N): -0.607 0.307 0.731 -0.892 -1.375 1.132 RESID 371 (V): 1.856 0.131 -0.437 0.662 -0.169 -0.291 RESID 372 (S): 1.262 -0.077 0.645 -0.212 -1.052 -0.115 RESID 373 (L): 2.628 0.065 0.890 1.042 0.362 0.265 RESID 374 (A): 1.845 0.237 3.666 0.884 1.857 0.698 RESID 375 (K): 3.330 -0.445 -0.528 1.077 1.383 0.596 RESID 376 (A): 0.777 0.106 0.875 0.047 0.693 0.138 RESID 377 (K): -2.163 0.042 -0.149 0.396 0.913 1.039 RESID 378 (G): 1.999 ----- 1.659 1.941 ----- 0.047 RESID 379 (V): -2.661 0.271 0.305 -1.784 2.039 -0.605 RESID 380 (W): -5.855 0.353 0.051 0.216 0.974 0.074 RESID 381 (S): 4.567 ----- -2.807 1.646 3.306 -1.424 RESID 382 (T): 1.266 0.623 ----- -2.101 -0.066 1.090 RESID 383 (L): 1.147 0.172 ----- -0.778 -0.403 -0.800 RESID 384 (P): ----- 0.216 0.645 1.264 0.772 ----- RESID 385 (V): 0.419 -0.118 1.315 1.435 -0.503 0.318 RESID 386 (N): 1.175 0.039 -1.009 -1.006 -0.363 -0.613 RESID 387 (E): 4.968 -0.197 -0.482 -0.501 0.215 0.339 RESID 388 (K): -2.973 0.127 0.112 -0.069 -0.050 -0.248 RESID 389 (K): -1.126 -0.042 0.274 0.315 0.222 -0.200 RESID 390 (L): 0.834 0.042 -0.080 0.470 0.032 0.462 RESID 391 (N): 0.588 0.271 0.276 0.680 -0.505 0.188 RESID 392 (L): -1.669 -0.080 ----- 0.235 -0.101 -0.300 RESID 393 (A): 0.938 -0.020 -0.465 0.226 0.279 0.303 RESID 394 (F): 0.198 -0.167 0.927 0.558 -0.248 1.309 RESID 395 (R): -3.013 -0.001 -0.381 0.251 1.012 -0.312 RESID 396 (S): -1.999 0.116 -0.567 -0.866 0.973 -0.052 RESID 397 (A): 2.574 0.150 1.465 0.274 0.638 0.627 RESID 398 (R): 1.762 -0.084 1.582 -0.183 -0.504 -0.004 RESID 399 (S): 0.363 -0.007 -0.474 -1.168 -0.363 -0.813 RESID 400 (V): 4.659 -0.419 -0.921 0.195 -1.604 0.233 RESID 401 (I): 2.495 ----- -0.885 -1.755 -2.564 0.033 RESID 402 (L): -0.810 0.023 ----- -1.488 0.446 -0.013 RESID 403 (I): 1.528 -0.120 -0.784 0.520 0.254 -0.189 RESID 404 (F): -2.872 ----- 2.298 0.167 2.150 -0.675 RESID 405 (S): -0.396 0.452 1.996 -1.258 -2.529 0.916 RESID 406 (V): 9.378 -0.844 1.129 2.744 -2.232 1.566 RESID 407 (R): 5.040 0.299 -2.349 -1.826 1.403 1.021 RESID 408 (E): 2.830 -0.074 -0.603 1.685 -1.843 0.361 RESID 409 (S): -0.474 -0.162 0.743 1.524 0.904 0.763 RESID 410 (G): 3.059 ----- -0.827 0.503 ----- 0.946 RESID 411 (K): -4.254 -0.133 -1.613 -1.362 4.451 -0.195 RESID 412 (F): -5.844 0.442 0.642 -1.242 3.258 0.178 RESID 413 (Q): -1.852 -0.203 -2.555 2.638 -1.269 -0.518 RESID 414 (G): -2.881 ----- 0.265 -1.095 ----- -0.489 RESID 415 (F): -3.486 0.045 0.464 1.626 0.100 1.404 RESID 416 (A): 2.876 -0.002 -1.307 -0.747 2.121 0.270 RESID 417 (R): -1.086 0.212 0.477 -0.932 0.586 0.265 RESID 418 (L): 0.843 0.091 1.193 0.492 2.373 0.395 RESID 419 (S): -1.141 0.473 -0.798 -1.703 0.975 0.309 RESID 420 (S): 3.544 -0.154 -1.755 0.803 2.723 0.208 RESID 421 (E): -6.720 0.178 1.225 -0.027 1.013 -0.727 RESID 422 (S): 4.725 -1.265 0.165 -1.916 -1.970 0.917 RESID 423 (H): -2.722 0.124 ----- -0.739 -0.463 0.142 RESID 424 (H): ----- ----- ----- 1.880 1.107 ----- RESID 425 (G): 1.459 ----- ----- 1.050 ----- 2.057 RESID 426 (G): 0.851 ----- ----- -0.486 ----- 0.973 RESID 427 (S): 1.681 -0.073 ----- 0.362 -1.155 -0.072 RESID 428 (P): ----- -0.157 ----- 0.429 -0.200 ----- RESID 429 (I): 2.918 -0.223 ----- -2.320 -0.709 0.020 RESID 430 (H): 2.573 0.023 -0.060 -1.437 -0.002 0.030 RESID 431 (W): -1.958 -0.139 0.265 -0.522 1.220 -0.500 RESID 432 (V): 1.834 -0.336 2.318 1.003 -1.480 1.646 RESID 433 (L): 2.176 -0.237 ----- -0.109 0.394 0.207 RESID 434 (P): ----- -0.083 -0.835 -0.545 0.472 ----- RESID 435 (A): 0.706 -0.080 ----- 0.459 -1.122 -0.085 RESID 436 (G): 1.660 ----- -0.869 -0.054 ----- 0.097 RESID 437 (M): 0.448 0.043 0.003 -0.561 0.022 0.264 RESID 438 (S): -0.670 -0.056 ----- -0.524 -0.195 -0.704 RESID 439 (A): -2.323 -0.369 ----- 0.734 -0.880 -0.072 RESID 440 (K): ----- -0.041 0.470 -0.402 0.221 ----- RESID 441 (M): 3.545 -0.405 -1.163 0.808 -0.694 0.019 RESID 442 (L): -1.869 -0.065 -0.742 -1.118 -1.849 -0.739 RESID 443 (G): 1.315 ----- -0.751 0.931 ----- -0.562 RESID 444 (G): -1.342 ----- ----- 0.251 ----- 0.300 RESID 445 (V): 1.143 0.225 0.728 -1.582 1.810 0.971 RESID 446 (F): 3.899 -0.963 0.546 3.176 -0.902 1.314 RESID 447 (K): -0.182 0.165 -0.552 0.008 0.328 -1.120 RESID 448 (I): -2.017 -0.190 -1.420 -0.122 -0.893 -0.769 RESID 449 (D): -3.283 -0.028 1.284 -1.170 0.527 -0.005 RESID 450 (W): 0.586 -0.828 ----- 2.212 -0.654 0.117 RESID 451 (I): -0.338 0.142 -0.676 -0.902 0.292 0.467 RESID 452 (C): 1.503 0.077 0.833 0.119 -0.874 0.112 RESID 453 (R): 5.705 0.151 -1.623 -0.079 0.326 1.580 RESID 454 (R): 0.236 -0.028 -2.035 -0.777 0.834 0.466 RESID 455 (E): -8.105 -0.106 1.062 -1.288 1.239 -0.888 RESID 456 (L): -1.914 -0.090 ----- -0.633 1.765 -0.647 RESID 457 (P): ----- -0.115 ----- 0.259 -0.207 ----- RESID 458 (F): -2.216 ----- ----- -4.844 -1.654 -0.525 RESID 459 (T): ----- 0.256 1.075 -0.449 -0.538 ----- RESID 460 (K): -0.570 0.095 -0.980 -0.366 0.074 -0.153 RESID 461 (S): -2.056 -0.190 0.813 0.496 1.432 0.453 RESID 462 (A): -0.042 1.059 -1.334 0.942 0.807 -0.048 RESID 463 (H): 0.014 0.057 -0.275 -0.125 0.730 0.652 RESID 464 (L): 2.165 -0.043 -0.344 -0.345 -0.807 0.146 RESID 465 (T): 4.148 -0.347 -0.813 -1.726 -1.661 0.131 RESID 466 (N): -3.438 0.021 ----- -1.981 1.884 -0.326 RESID 467 (P): ----- -0.273 -0.014 0.553 0.574 ----- RESID 468 (W): -2.037 0.526 -0.531 -1.724 0.123 -0.919 RESID 469 (N): 2.703 0.366 -1.397 -0.892 -2.427 0.400 RESID 470 (E): -6.385 -0.503 -1.288 0.368 -0.382 -0.094 RESID 471 (H): -4.420 -1.061 -0.061 1.293 -0.675 -0.187 RESID 472 (K): -0.164 -0.073 ----- 0.779 -0.678 -0.553 RESID 473 (P): ----- -0.042 ----- 0.307 0.285 ----- RESID 474 (V): 6.894 0.064 -4.027 -1.565 0.754 -0.242 RESID 475 (K): -4.161 -0.446 -1.444 0.028 -3.242 -0.486 RESID 476 (I): 1.752 -0.210 -1.061 0.081 -0.831 0.830 RESID 477 (G): 5.457 ----- -1.646 1.341 ----- -0.731 RESID 478 (R): 3.940 0.103 -1.260 -0.999 1.032 0.156 RESID 479 (D): 0.072 -0.442 0.736 1.215 2.529 0.671 RESID 480 (G): 4.809 ----- -0.730 -0.344 ----- 0.889 RESID 481 (Q): 2.333 -0.433 -0.108 0.911 -0.500 0.559 RESID 482 (E): 4.441 0.309 1.320 1.560 ----- 0.508 RESID 483 (I): -0.373 -0.224 -1.706 0.139 -0.206 -0.053 RESID 484 (E): 5.320 -0.770 -3.918 1.624 -1.250 -2.169 RESID 485 (L): -2.025 -0.369 -0.052 1.101 1.812 -2.306 RESID 486 (E): 5.883 -0.156 -0.628 1.030 -0.118 0.093 RESID 487 (C): 1.816 -0.179 -0.873 0.279 -1.852 0.345 RESID 488 (G): -0.193 ----- -0.363 -0.662 ----- 0.403 RESID 489 (T): 0.403 -0.478 -1.152 0.694 0.235 0.695 RESID 490 (Q): -2.386 -0.326 0.324 0.037 0.131 0.380 RESID 491 (L): 1.350 -0.213 -0.219 0.466 0.418 0.911 RESID 492 (C): -0.720 -0.141 1.057 1.484 0.554 0.380 RESID 493 (L): 1.025 -0.152 -0.272 0.513 -0.551 0.473 RESID 494 (L): 3.145 -0.272 1.111 1.100 1.653 0.372 RESID 495 (F): -3.716 -0.243 ----- 0.595 -0.151 -0.270 RESID 496 (P): ----- 0.087 ----- -0.637 -0.773 ----- RESID 497 (P): ----- -0.057 0.194 -0.134 -0.454 ----- RESID 498 (D): 2.040 0.081 -0.904 0.628 2.322 -0.107 RESID 499 (E): 0.273 0.140 -1.673 -1.948 1.334 -0.006 RESID 500 (S): 1.367 0.074 -1.046 -1.998 0.927 0.490 RESID 501 (I): 0.768 0.335 -1.388 -1.722 0.723 0.479 DATA CS_STAT_INFO N RMS: 3.089 ppm Count: 139 Average Difference: -0.326 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 157 Average Difference: 0.079 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 124 Average Difference: 0.202 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 153 Average Difference: 0.102 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 141 Average Difference: -0.111 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 139 Average Difference: -0.121 +/- 0.699 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.464 -0.179 RESID 348 (T): CA 62.540 62.540 61.996 0.544 RESID 348 (T): CB 69.602 69.602 69.033 0.569 RESID 350 (K): HA 4.170 4.170 4.175 -0.005 RESID 350 (K): CA 58.474 58.474 58.555 -0.081 RESID 350 (K): CB 32.279 32.279 32.088 0.191 RESID 351 (L): N 120.213 120.213 123.066 -2.853 RESID 351 (L): HA 4.100 4.100 4.189 -0.089 RESID 351 (L): C 177.903 177.903 178.183 -0.280 RESID 351 (L): CA 57.512 57.512 57.475 0.037 RESID 351 (L): CB 41.589 41.589 41.231 0.358 RESID 351 (L): H 8.024 8.024 7.865 0.159 RESID 352 (K): N 116.917 116.917 119.285 -2.368 RESID 352 (K): HA 3.787 3.787 3.978 -0.191 RESID 352 (K): C 179.038 179.038 178.745 0.293 RESID 352 (K): CA 59.975 59.975 58.896 1.079 RESID 352 (K): CB 31.965 31.965 31.616 0.349 RESID 352 (K): H 8.058 8.058 7.765 0.293 RESID 353 (S): N 112.249 112.249 113.419 -1.170 RESID 353 (S): HA 4.260 4.260 4.247 0.013 RESID 353 (S): C 176.897 176.897 176.383 0.514 RESID 353 (S): CA 61.161 61.161 60.837 0.324 RESID 353 (S): CB 63.077 63.077 63.102 -0.025 RESID 353 (S): H 7.844 7.844 7.649 0.195 RESID 354 (V): N 119.186 119.186 114.810 4.376 RESID 354 (V): HA 4.017 4.017 3.940 0.077 RESID 354 (V): C 176.094 176.094 176.886 -0.792 RESID 354 (V): CA 63.999 63.999 65.250 -1.251 RESID 354 (V): CB 31.878 31.878 32.393 -0.515 RESID 354 (V): H 7.685 7.685 7.892 -0.207 RESID 355 (L): N 115.840 115.840 117.941 -2.101 RESID 355 (L): HA 4.037 4.037 4.295 -0.258 RESID 355 (L): C 177.550 177.550 178.039 -0.489 RESID 355 (L): CA 54.949 54.949 56.517 -1.569 RESID 355 (L): CB 41.746 41.746 40.666 1.079 RESID 355 (L): H 7.422 7.422 7.884 -0.462 RESID 356 (Q): N 119.443 119.443 115.411 4.032 RESID 356 (Q): HA 3.962 3.962 4.209 -0.247 RESID 356 (Q): C 175.804 175.804 176.993 -1.189 RESID 356 (Q): CA 57.267 57.267 57.651 -0.384 RESID 356 (Q): CB 28.681 28.681 29.035 -0.354 RESID 356 (Q): H 7.068 7.068 7.660 -0.592 RESID 357 (D): N 121.863 121.863 117.545 4.318 RESID 357 (D): HA 4.309 4.309 4.809 -0.500 RESID 357 (D): C 173.997 173.997 175.146 -1.149 RESID 357 (D): CA 55.237 55.237 54.143 1.094 RESID 357 (D): CB 40.328 40.328 43.503 -3.175 RESID 357 (D): H 9.042 9.042 7.868 1.174 RESID 358 (A): N 119.763 119.763 123.920 -4.157 RESID 358 (A): HA 4.611 4.611 4.508 0.103 RESID 358 (A): C 177.500 177.500 176.125 1.375 RESID 358 (A): CA 51.476 51.476 51.918 -0.442 RESID 358 (A): CB 20.108 20.108 19.637 0.471 RESID 358 (A): H 6.955 6.955 8.138 -1.183 RESID 359 (R): N 114.874 114.874 119.448 -4.574 RESID 359 (R): HA 4.623 4.623 4.607 0.016 RESID 359 (R): C 174.269 174.269 175.296 -1.027 RESID 359 (R): CA 54.279 54.279 55.213 -0.934 RESID 359 (R): CB 33.639 33.639 32.037 1.602 RESID 359 (R): H 7.749 7.749 8.259 -0.510 RESID 360 (F): N 119.607 119.607 121.238 -1.631 RESID 360 (F): HA 5.268 5.268 5.310 -0.042 RESID 360 (F): C 174.957 174.957 175.172 -0.215 RESID 360 (F): CA 56.423 56.423 56.840 -0.417 RESID 360 (F): CB 43.358 43.358 41.163 2.195 RESID 360 (F): H 8.975 8.975 8.311 0.664 RESID 361 (F): N 119.346 119.346 120.643 -1.297 RESID 361 (F): HA 4.929 4.929 5.298 -0.369 RESID 361 (F): C 173.329 173.329 174.439 -1.110 RESID 361 (F): CA 56.478 56.478 56.420 0.058 RESID 361 (F): CB 42.471 42.471 42.932 -0.461 RESID 361 (F): H 9.111 9.111 9.459 -0.348 RESID 362 (L): N 125.607 125.607 126.002 -0.395 RESID 362 (L): HA 4.604 4.604 4.647 -0.043 RESID 362 (L): C 174.016 174.016 175.008 -0.992 RESID 362 (L): CA 54.128 54.128 54.703 -0.575 RESID 362 (L): CB 44.265 44.265 42.826 1.439 RESID 362 (L): H 9.005 9.005 9.134 -0.129 RESID 363 (I): N 129.378 129.378 128.636 0.742 RESID 363 (I): HA 4.538 4.538 5.103 -0.565 RESID 363 (I): C 175.051 175.051 175.502 -0.451 RESID 363 (I): CA 55.741 55.741 58.019 -2.278 RESID 363 (I): CB 37.090 37.090 38.282 -1.192 RESID 363 (I): H 8.980 8.980 8.957 0.023 RESID 364 (K): N 125.419 125.419 126.274 -0.855 RESID 364 (K): HA 5.481 5.481 5.620 -0.139 RESID 364 (K): C 173.706 173.706 176.130 -2.424 RESID 364 (K): CA 50.279 50.279 53.223 -2.944 RESID 364 (K): CB 31.234 31.234 35.535 -4.301 RESID 364 (K): H 9.255 9.255 9.049 0.206 RESID 365 (S): N 105.270 105.270 114.407 -9.137 RESID 365 (S): HA 3.830 3.830 4.821 -0.991 RESID 365 (S): C 176.937 176.937 173.548 3.389 RESID 365 (S): CA 53.266 53.266 57.123 -3.857 RESID 365 (S): CB 66.038 66.038 65.527 0.511 RESID 365 (S): H 6.465 6.465 8.328 -1.863 RESID 366 (N): N 127.222 127.222 123.268 3.954 RESID 366 (N): HA 4.750 4.750 4.755 -0.005 RESID 366 (N): CA 54.382 54.382 53.503 0.879 RESID 366 (N): CB 38.115 38.115 38.828 -0.713 RESID 366 (N): H 10.060 10.060 8.988 1.072 RESID 367 (N): N 112.125 112.125 115.598 -3.473 RESID 367 (N): HA 5.078 5.078 4.987 0.091 RESID 367 (N): CA 51.938 51.938 52.269 -0.331 RESID 367 (N): CB 41.274 41.274 41.073 0.201 RESID 367 (N): H 8.180 8.180 7.805 0.375 RESID 368 (H): HA 4.333 4.333 4.476 -0.143 RESID 368 (H): C 178.715 178.715 176.927 1.788 RESID 368 (H): CA 59.472 59.472 59.484 -0.012 RESID 368 (H): CB 31.436 31.436 30.204 1.232 RESID 369 (E): N 124.076 124.076 119.485 4.591 RESID 369 (E): HA 4.074 4.074 4.189 -0.115 RESID 369 (E): C 180.139 180.139 179.055 1.084 RESID 369 (E): CA 61.829 61.829 59.843 1.986 RESID 369 (E): CB 28.763 28.763 29.007 -0.244 RESID 369 (E): H 10.248 10.248 9.070 1.178 RESID 370 (N): N 118.192 118.192 117.845 0.347 RESID 370 (N): HA 5.215 5.215 4.875 0.340 RESID 370 (N): C 178.685 178.685 177.774 0.911 RESID 370 (N): CA 55.950 55.950 56.608 -0.658 RESID 370 (N): CB 37.157 37.157 38.265 -1.108 RESID 370 (N): H 9.055 9.055 8.023 1.032 RESID 371 (V): N 121.762 121.762 120.523 1.239 RESID 371 (V): HA 3.969 3.969 3.677 0.292 RESID 371 (V): C 177.322 177.322 177.431 -0.109 RESID 371 (V): CA 66.705 66.705 66.993 -0.288 RESID 371 (V): CB 30.971 30.971 31.722 -0.751 RESID 371 (V): H 7.195 7.195 7.756 -0.561 RESID 372 (S): N 117.428 117.428 115.641 1.787 RESID 372 (S): HA 4.056 4.056 4.132 -0.076 RESID 372 (S): C 177.806 177.806 176.908 0.898 RESID 372 (S): CA 62.119 62.119 61.444 0.675 RESID 372 (S): CB 62.027 62.027 63.126 -1.099 RESID 372 (S): H 8.386 8.386 8.106 0.280 RESID 373 (L): N 125.046 125.046 122.533 2.513 RESID 373 (L): HA 4.207 4.207 4.155 0.052 RESID 373 (L): C 178.848 178.848 177.915 0.933 RESID 373 (L): CA 58.703 58.703 57.698 1.005 RESID 373 (L): CB 42.351 42.351 41.839 0.512 RESID 373 (L): H 8.475 8.475 8.230 0.245 RESID 374 (A): N 123.286 123.286 121.369 1.917 RESID 374 (A): HA 4.816 4.816 4.571 0.245 RESID 374 (A): C 183.318 183.318 179.700 3.618 RESID 374 (A): CA 56.193 56.193 55.223 0.970 RESID 374 (A): CB 21.213 21.213 19.284 1.929 RESID 374 (A): H 8.740 8.740 8.087 0.653 RESID 375 (K): N 120.307 120.307 117.042 3.265 RESID 375 (K): HA 3.166 3.166 3.705 -0.539 RESID 375 (K): C 177.408 177.408 178.054 -0.646 RESID 375 (K): CA 59.449 59.449 58.432 1.017 RESID 375 (K): CB 32.737 32.737 31.437 1.300 RESID 375 (K): H 8.393 8.393 7.877 0.516 RESID 376 (A): N 121.591 121.591 120.806 0.785 RESID 376 (A): HA 4.259 4.259 4.154 0.105 RESID 376 (A): C 180.136 180.136 179.112 1.024 RESID 376 (A): CA 54.240 54.240 54.209 0.031 RESID 376 (A): CB 19.323 19.323 18.538 0.785 RESID 376 (A): H 7.691 7.691 7.600 0.091 RESID 377 (K): N 113.573 113.573 115.610 -2.037 RESID 377 (K): HA 4.497 4.497 4.470 0.027 RESID 377 (K): C 177.469 177.469 177.570 -0.101 RESID 377 (K): CA 55.804 55.804 55.344 0.460 RESID 377 (K): CB 34.569 34.569 33.805 0.764 RESID 377 (K): H 8.661 8.661 7.553 1.108 RESID 378 (G): N 110.593 110.593 108.877 1.716 RESID 378 (G): C 174.883 174.883 173.393 1.490 RESID 378 (G): CA 48.078 48.078 46.148 1.930 RESID 378 (G): H 8.507 8.507 8.484 0.023 RESID 379 (V): N 109.376 109.376 112.330 -2.954 RESID 379 (V): HA 5.845 5.845 5.605 0.240 RESID 379 (V): C 174.006 174.006 173.676 0.330 RESID 379 (V): CA 57.896 57.896 59.310 -1.414 RESID 379 (V): CB 37.372 37.372 35.026 2.346 RESID 379 (V): H 7.177 7.177 7.813 -0.636 RESID 380 (W): N 114.912 114.912 120.624 -5.712 RESID 380 (W): HA 5.597 5.597 5.171 0.426 RESID 380 (W): C 173.146 173.146 173.150 -0.004 RESID 380 (W): CA 56.650 56.650 56.597 0.053 RESID 380 (W): CB 34.891 34.891 34.048 0.843 RESID 380 (W): H 8.967 8.967 8.988 -0.021 RESID 381 (S): N 121.164 121.164 116.554 4.610 RESID 381 (S): C 169.071 169.071 171.900 -2.829 RESID 381 (S): CA 58.171 58.171 56.508 1.663 RESID 381 (S): CB 67.410 67.410 64.039 3.371 RESID 381 (S): H 5.088 5.088 6.471 -1.383 RESID 382 (T): N 118.263 118.263 116.934 1.329 RESID 382 (T): HA 4.808 4.808 4.222 0.586 RESID 382 (T): CA 58.014 58.014 60.111 -2.097 RESID 382 (T): CB 70.265 70.265 70.392 -0.127 RESID 382 (T): H 9.358 9.358 8.179 1.179 RESID 383 (L): N 122.995 122.995 121.630 1.365 RESID 383 (L): HA 4.646 4.646 4.624 0.022 RESID 383 (L): CA 53.693 53.693 54.357 -0.664 RESID 383 (L): CB 40.472 40.472 40.890 -0.418 RESID 383 (L): H 7.922 7.922 8.710 -0.788 RESID 384 (P): HA 4.412 4.412 4.196 0.216 RESID 384 (P): C 179.424 179.424 178.775 0.649 RESID 384 (P): CA 66.970 66.970 65.701 1.269 RESID 384 (P): CB 32.528 32.528 31.761 0.767 RESID 385 (V): N 117.084 117.084 116.734 0.350 RESID 385 (V): HA 3.764 3.764 3.892 -0.128 RESID 385 (V): C 178.457 178.457 177.142 1.315 RESID 385 (V): CA 66.430 66.430 64.973 1.457 RESID 385 (V): CB 31.373 31.373 31.882 -0.509 RESID 385 (V): H 8.428 8.428 8.120 0.308 RESID 386 (N): N 119.648 119.648 118.632 1.016 RESID 386 (N): HA 4.633 4.633 4.585 0.048 RESID 386 (N): C 176.591 176.591 177.618 -1.027 RESID 386 (N): CA 54.530 54.530 55.642 -1.112 RESID 386 (N): CB 37.895 37.895 38.212 -0.317 RESID 386 (N): H 7.325 7.325 7.886 -0.561 RESID 387 (E): N 125.658 125.658 120.606 5.052 RESID 387 (E): HA 3.854 3.854 4.082 -0.228 RESID 387 (E): C 177.917 177.917 178.412 -0.495 RESID 387 (E): CA 59.232 59.232 59.718 -0.486 RESID 387 (E): CB 29.608 29.608 29.392 0.216 RESID 387 (E): H 8.986 8.986 8.626 0.360 RESID 388 (K): N 116.892 116.892 120.063 -3.171 RESID 388 (K): HA 4.156 4.156 4.012 0.144 RESID 388 (K): C 178.772 178.772 178.547 0.225 RESID 388 (K): CA 59.415 59.415 59.528 -0.112 RESID 388 (K): CB 32.312 32.312 32.368 -0.056 RESID 388 (K): H 7.490 7.490 7.700 -0.210 RESID 389 (K): N 118.355 118.355 119.436 -1.081 RESID 389 (K): HA 4.004 4.004 4.019 -0.015 RESID 389 (K): C 179.471 179.471 179.281 0.190 RESID 389 (K): CA 59.629 59.629 59.357 0.272 RESID 389 (K): CB 32.627 32.627 32.367 0.260 RESID 389 (K): H 7.202 7.202 7.438 -0.236 RESID 390 (L): N 120.598 120.598 119.571 1.027 RESID 390 (L): HA 3.529 3.529 3.495 0.034 RESID 390 (L): C 178.770 178.770 178.839 -0.069 RESID 390 (L): CA 57.752 57.752 57.290 0.462 RESID 390 (L): CB 41.326 41.326 41.317 0.009 RESID 390 (L): H 8.476 8.476 8.079 0.397 RESID 391 (N): N 118.795 118.795 118.255 0.540 RESID 391 (N): HA 4.760 4.760 4.483 0.277 RESID 391 (N): C 178.298 178.298 178.048 0.250 RESID 391 (N): CA 56.637 56.637 55.900 0.737 RESID 391 (N): CB 37.921 37.921 38.404 -0.483 RESID 391 (N): H 8.327 8.327 8.065 0.262 RESID 392 (L): N 118.602 118.602 119.931 -1.329 RESID 392 (L): HA 4.065 4.065 4.158 -0.093 RESID 392 (L): CA 57.821 57.821 57.570 0.251 RESID 392 (L): CB 41.588 41.588 41.715 -0.127 RESID 392 (L): H 7.827 7.827 8.387 -0.560 RESID 393 (A): N 122.947 122.947 121.957 0.990 RESID 393 (A): HA 4.077 4.077 4.111 -0.034 RESID 393 (A): C 178.807 178.807 179.173 -0.366 RESID 393 (A): CA 55.075 55.075 54.762 0.313 RESID 393 (A): CB 18.344 18.344 18.105 0.239 RESID 393 (A): H 8.175 8.175 7.847 0.328 RESID 394 (F): N 118.422 118.422 118.273 0.149 RESID 394 (F): HA 3.943 3.943 4.100 -0.157 RESID 394 (F): C 177.226 177.226 176.287 0.939 RESID 394 (F): CA 61.467 61.467 60.910 0.557 RESID 394 (F): CB 38.916 38.916 39.165 -0.249 RESID 394 (F): H 8.874 8.874 7.568 1.306 RESID 395 (R): N 112.973 112.973 115.812 -2.839 RESID 395 (R): HA 4.084 4.084 4.083 0.001 RESID 395 (R): C 176.872 176.872 177.482 -0.610 RESID 395 (R): CA 57.090 57.090 56.849 0.241 RESID 395 (R): CB 31.083 31.083 30.046 1.038 RESID 395 (R): H 7.380 7.380 7.630 -0.250 RESID 396 (S): N 112.074 112.074 113.617 -1.543 RESID 396 (S): HA 4.538 4.538 4.391 0.147 RESID 396 (S): C 173.255 173.255 173.747 -0.492 RESID 396 (S): CA 58.687 58.687 58.945 -0.258 RESID 396 (S): CB 64.967 64.967 63.847 1.120 RESID 396 (S): H 7.595 7.595 7.640 -0.045 RESID 397 (A): N 124.284 124.284 122.700 1.584 RESID 397 (A): HA 4.649 4.649 4.470 0.179 RESID 397 (A): C 177.289 177.289 175.866 1.423 RESID 397 (A): CA 50.968 50.968 50.844 0.124 RESID 397 (A): CB 21.302 21.302 20.842 0.460 RESID 397 (A): H 7.836 7.836 7.181 0.655 RESID 398 (R): N 121.621 121.621 119.834 1.787 RESID 398 (R): HA 3.941 3.941 4.029 -0.088 RESID 398 (R): C 176.848 176.848 175.235 1.613 RESID 398 (R): CA 58.279 58.279 58.414 -0.135 RESID 398 (R): CB 30.377 30.377 30.897 -0.520 RESID 398 (R): H 8.762 8.762 8.813 -0.051 RESID 399 (S): N 109.404 109.404 108.987 0.417 RESID 399 (S): HA 4.589 4.589 4.617 -0.028 RESID 399 (S): C 171.564 171.564 172.029 -0.465 RESID 399 (S): CA 57.202 57.202 58.478 -1.276 RESID 399 (S): CB 66.275 66.275 66.636 -0.361 RESID 399 (S): H 7.012 7.012 7.764 -0.752 RESID 400 (V): N 126.207 126.207 121.540 4.667 RESID 400 (V): HA 4.497 4.497 4.910 -0.413 RESID 400 (V): C 173.507 173.507 174.373 -0.866 RESID 400 (V): CA 61.262 61.262 61.048 0.214 RESID 400 (V): CB 32.847 32.847 34.733 -1.885 RESID 400 (V): H 9.136 9.136 8.811 0.325 RESID 401 (I): N 128.834 128.834 126.071 2.763 RESID 401 (I): C 173.823 173.823 174.705 -0.882 RESID 401 (I): CA 57.194 57.194 58.535 -1.341 RESID 401 (I): CB 36.857 36.857 39.300 -2.443 RESID 401 (I): H 9.189 9.189 9.105 0.084 RESID 402 (L): N 126.903 126.903 127.577 -0.674 RESID 402 (L): HA 4.837 4.837 4.749 0.088 RESID 402 (L): CA 52.450 52.450 53.850 -1.401 RESID 402 (L): CB 42.632 42.632 42.170 0.462 RESID 402 (L): H 9.174 9.174 9.048 0.126 RESID 403 (I): N 124.568 124.568 122.639 1.929 RESID 403 (I): HA 4.509 4.509 4.544 -0.035 RESID 403 (I): C 174.651 174.651 175.139 -0.488 RESID 403 (I): CA 60.833 60.833 60.277 0.556 RESID 403 (I): CB 38.998 38.998 39.120 -0.122 RESID 403 (I): H 8.860 8.860 8.942 -0.082 RESID 404 (F): N 125.452 125.452 128.320 -2.868 RESID 404 (F): C 178.143 178.143 175.777 2.366 RESID 404 (F): CA 58.793 58.793 57.455 1.338 RESID 404 (F): CB 42.522 42.522 40.794 1.728 RESID 404 (F): H 8.640 8.640 9.234 -0.594 RESID 405 (S): N 114.931 114.931 116.537 -1.606 RESID 405 (S): HA 5.702 5.702 5.603 0.099 RESID 405 (S): C 174.559 174.559 173.459 1.100 RESID 405 (S): CA 56.143 56.143 57.390 -1.247 RESID 405 (S): CB 63.617 63.617 66.236 -2.619 RESID 405 (S): H 9.301 9.301 8.881 0.420 RESID 406 (V): N 131.645 131.645 123.802 7.843 RESID 406 (V): HA 3.967 3.967 4.509 -0.542 RESID 406 (V): C 177.547 177.547 177.171 0.376 RESID 406 (V): CA 62.888 62.888 61.516 1.372 RESID 406 (V): CB 31.933 31.933 32.406 -0.473 RESID 406 (V): H 9.535 9.535 8.261 1.274 RESID 407 (R): N 131.551 131.551 127.494 4.057 RESID 407 (R): HA 4.298 4.298 3.989 0.309 RESID 407 (R): C 175.157 175.157 178.155 -2.998 RESID 407 (R): CA 58.080 58.080 60.063 -1.983 RESID 407 (R): CB 31.978 31.978 30.339 1.639 RESID 407 (R): H 9.415 9.415 8.518 0.897 RESID 408 (E): N 119.693 119.693 116.492 3.201 RESID 408 (E): HA 4.151 4.151 4.281 -0.130 RESID 408 (E): C 176.444 176.444 177.047 -0.603 RESID 408 (E): CA 59.505 59.505 57.900 1.605 RESID 408 (E): CB 27.638 27.638 29.552 -1.915 RESID 408 (E): H 8.602 8.602 8.321 0.281 RESID 409 (S): N 113.912 113.912 114.579 -0.667 RESID 409 (S): HA 4.358 4.358 4.548 -0.190 RESID 409 (S): C 176.433 176.433 175.776 0.657 RESID 409 (S): CA 59.850 59.850 58.428 1.422 RESID 409 (S): CB 64.913 64.913 64.086 0.827 RESID 409 (S): H 8.158 8.158 7.480 0.678 RESID 410 (G): N 112.529 112.529 109.574 2.955 RESID 410 (G): C 172.734 172.734 173.840 -1.106 RESID 410 (G): CA 46.154 46.154 45.678 0.476 RESID 410 (G): H 9.218 9.218 8.321 0.897 RESID 411 (K): N 116.618 116.618 121.481 -4.863 RESID 411 (K): HA 4.114 4.114 4.413 -0.299 RESID 411 (K): C 174.117 174.117 175.860 -1.743 RESID 411 (K): CA 54.380 54.380 55.919 -1.540 RESID 411 (K): CB 38.631 38.631 34.200 4.431 RESID 411 (K): H 6.855 6.855 7.229 -0.374 RESID 412 (F): N 116.720 116.720 121.790 -5.070 RESID 412 (F): HA 5.437 5.437 5.078 0.359 RESID 412 (F): C 177.851 177.851 177.060 0.791 RESID 412 (F): CA 56.781 56.781 58.444 -1.663 RESID 412 (F): CB 42.335 42.335 39.297 3.038 RESID 412 (F): H 8.632 8.632 8.411 0.221 RESID 413 (Q): N 120.952 120.952 122.447 -1.495 RESID 413 (Q): HA 4.470 4.470 4.712 -0.242 RESID 413 (Q): C 173.679 173.679 176.236 -2.557 RESID 413 (Q): CA 58.552 58.552 56.460 2.092 RESID 413 (Q): CB 28.877 28.877 30.254 -1.377 RESID 413 (Q): H 8.707 8.707 8.851 -0.144 RESID 414 (G): N 102.673 102.673 105.147 -2.474 RESID 414 (G): C 172.030 172.030 171.899 0.131 RESID 414 (G): CA 44.474 44.474 45.639 -1.165 RESID 414 (G): H 7.359 7.359 7.857 -0.498 RESID 415 (F): N 112.044 112.044 115.557 -3.513 RESID 415 (F): HA 5.826 5.826 5.753 0.073 RESID 415 (F): C 173.285 173.285 172.813 0.472 RESID 415 (F): CA 56.479 56.479 54.948 1.531 RESID 415 (F): CB 42.376 42.376 42.273 0.103 RESID 415 (F): H 9.036 9.036 7.656 1.380 RESID 416 (A): N 123.879 123.879 121.004 2.875 RESID 416 (A): HA 4.641 4.641 4.629 0.012 RESID 416 (A): C 173.540 173.540 174.830 -1.290 RESID 416 (A): CA 50.050 50.050 50.780 -0.730 RESID 416 (A): CB 24.314 24.314 22.226 2.088 RESID 416 (A): H 9.242 9.242 8.948 0.294 RESID 417 (R): N 121.136 121.136 122.186 -1.050 RESID 417 (R): HA 5.186 5.186 4.968 0.218 RESID 417 (R): C 175.969 175.969 175.483 0.486 RESID 417 (R): CA 53.824 53.824 54.747 -0.923 RESID 417 (R): CB 33.132 33.132 32.533 0.599 RESID 417 (R): H 8.884 8.884 8.622 0.262 RESID 418 (L): N 128.327 128.327 127.437 0.890 RESID 418 (L): HA 4.303 4.303 4.198 0.105 RESID 418 (L): C 176.662 176.662 175.450 1.212 RESID 418 (L): CA 56.045 56.045 55.593 0.452 RESID 418 (L): CB 44.154 44.154 41.818 2.336 RESID 418 (L): H 8.977 8.977 8.564 0.413 RESID 419 (S): N 120.522 120.522 121.632 -1.110 RESID 419 (S): HA 4.985 4.985 4.511 0.474 RESID 419 (S): C 173.808 173.808 174.606 -0.798 RESID 419 (S): CA 57.791 57.791 59.491 -1.700 RESID 419 (S): CB 64.487 64.487 63.540 0.947 RESID 419 (S): H 9.082 9.082 8.746 0.336 RESID 420 (S): N 117.374 117.374 113.835 3.539 RESID 420 (S): HA 4.073 4.073 4.229 -0.156 RESID 420 (S): C 170.592 170.592 172.329 -1.737 RESID 420 (S): CA 57.619 57.619 56.847 0.772 RESID 420 (S): CB 67.048 67.048 64.332 2.716 RESID 420 (S): H 7.646 7.646 7.432 0.214 RESID 421 (E): N 113.100 113.100 119.945 -6.845 RESID 421 (E): HA 4.475 4.475 4.310 0.165 RESID 421 (E): C 178.184 178.184 176.981 1.203 RESID 421 (E): CA 55.489 55.489 55.521 -0.032 RESID 421 (E): CB 31.745 31.745 30.690 1.055 RESID 421 (E): H 7.531 7.531 8.277 -0.746 RESID 422 (S): N 120.216 120.216 116.219 3.997 RESID 422 (S): HA 3.321 3.321 4.633 -1.312 RESID 422 (S): C 174.399 174.399 174.474 -0.075 RESID 422 (S): CA 57.971 57.971 60.019 -2.048 RESID 422 (S): CB 61.833 61.833 63.790 -1.957 RESID 422 (S): H 9.304 9.304 8.521 0.783 RESID 423 (H): N 118.768 118.768 123.527 -4.759 RESID 423 (H): HA 4.825 4.825 4.818 0.007 RESID 423 (H): CA 55.067 55.067 55.452 -0.385 RESID 423 (H): CB 32.920 32.920 32.540 0.380 RESID 423 (H): H 8.196 8.196 8.590 -0.394 RESID 424 (H): CA 57.006 57.006 55.383 1.623 RESID 424 (H): CB 32.071 32.071 32.002 0.069 RESID 425 (G): N 109.164 109.164 109.061 0.103 RESID 425 (G): CA 45.859 45.859 45.106 0.753 RESID 425 (G): H 8.445 8.445 7.956 0.489 RESID 426 (G): N 108.287 108.287 107.488 0.799 RESID 426 (G): CA 44.023 44.023 44.573 -0.550 RESID 426 (G): H 8.280 8.280 7.697 0.583 RESID 427 (S): N 117.704 117.704 117.604 0.100 RESID 427 (S): HA 4.524 4.524 4.619 -0.095 RESID 427 (S): CA 56.885 56.885 57.275 -0.390 RESID 427 (S): CB 62.560 62.560 63.522 -0.961 RESID 427 (S): H 8.323 8.323 8.294 0.029 RESID 428 (P): HA 4.176 4.176 4.471 -0.295 RESID 428 (P): CA 62.935 62.935 62.303 0.632 RESID 428 (P): CB 31.980 31.980 32.259 -0.279 RESID 429 (I): N 122.475 122.475 119.207 3.268 RESID 429 (I): HA 3.589 3.589 3.897 -0.308 RESID 429 (I): CA 58.257 58.257 60.518 -2.261 RESID 429 (I): CB 36.834 36.834 37.518 -0.684 RESID 429 (I): H 7.971 7.971 8.094 -0.123 RESID 430 (H): N 127.083 127.083 123.731 3.352 RESID 430 (H): HA 4.561 4.561 4.389 0.172 RESID 430 (H): C 174.520 174.520 174.365 0.155 RESID 430 (H): CA 54.317 54.317 55.022 -0.705 RESID 430 (H): CB 27.572 27.572 27.503 0.069 RESID 430 (H): H 8.331 8.331 8.523 -0.192 RESID 431 (W): N 121.510 121.510 122.808 -1.298 RESID 431 (W): HA 4.429 4.429 4.505 -0.076 RESID 431 (W): C 176.822 176.822 176.774 0.048 RESID 431 (W): CA 56.409 56.409 56.519 -0.110 RESID 431 (W): CB 31.328 31.328 29.853 1.475 RESID 431 (W): H 7.281 7.281 7.572 -0.291 RESID 432 (V): N 125.558 125.558 123.918 1.640 RESID 432 (V): HA 3.986 3.986 4.084 -0.098 RESID 432 (V): C 176.994 176.994 175.199 1.795 RESID 432 (V): CA 63.019 63.019 62.267 0.752 RESID 432 (V): CB 31.058 31.058 31.559 -0.501 RESID 432 (V): H 10.111 10.111 8.664 1.447 RESID 433 (L): N 131.040 131.040 129.465 1.575 RESID 433 (L): HA 4.454 4.454 4.435 0.019 RESID 433 (L): CA 52.182 52.182 53.323 -1.141 RESID 433 (L): CB 41.421 41.421 40.841 0.580 RESID 433 (L): H 8.648 8.648 8.111 0.537 RESID 434 (P): HA 4.465 4.465 4.513 -0.048 RESID 434 (P): C 175.318 175.318 176.576 -1.258 RESID 434 (P): CA 61.780 61.780 62.151 -0.371 RESID 434 (P): CB 32.495 32.495 32.210 0.285 RESID 435 (A): N 124.253 124.253 123.831 0.422 RESID 435 (A): HA 4.101 4.101 4.168 -0.067 RESID 435 (A): CA 53.801 53.801 53.309 0.492 RESID 435 (A): CB 17.937 17.937 19.096 -1.159 RESID 435 (A): H 8.430 8.430 8.521 -0.091 RESID 436 (G): N 110.835 110.835 109.173 1.662 RESID 436 (G): C 173.989 173.989 174.783 -0.794 RESID 436 (G): CA 45.132 45.132 45.161 -0.029 RESID 436 (G): H 8.651 8.651 8.548 0.103 RESID 437 (M): N 120.075 120.075 119.699 0.376 RESID 437 (M): HA 4.631 4.631 4.646 -0.015 RESID 437 (M): C 174.776 174.776 174.542 0.234 RESID 437 (M): CA 55.293 55.293 55.639 -0.346 RESID 437 (M): CB 34.209 34.209 34.252 -0.043 RESID 437 (M): H 7.912 7.912 7.712 0.200 RESID 438 (S): N 116.658 116.658 116.751 -0.093 RESID 438 (S): HA 4.639 4.639 4.706 -0.067 RESID 438 (S): CA 56.132 56.132 56.709 -0.577 RESID 438 (S): CB 65.401 65.401 65.651 -0.250 RESID 438 (S): H 7.761 7.761 8.474 -0.713 RESID 439 (A): N 124.466 124.466 126.640 -2.174 RESID 439 (A): HA 3.895 3.895 4.249 -0.354 RESID 439 (A): CA 54.959 54.959 54.263 0.696 RESID 439 (A): CB 17.885 17.885 18.725 -0.840 RESID 439 (A): H 8.866 8.866 8.923 -0.057 RESID 440 (K): HA 4.090 4.090 4.141 -0.051 RESID 440 (K): C 178.368 178.368 177.652 0.716 RESID 440 (K): CA 57.505 57.505 57.806 -0.301 RESID 440 (K): CB 31.982 31.982 31.671 0.311 RESID 441 (M): N 118.750 118.750 116.200 2.550 RESID 441 (M): HA 4.027 4.027 4.336 -0.309 RESID 441 (M): C 174.546 174.546 175.626 -1.080 RESID 441 (M): CA 57.821 57.821 55.989 1.832 RESID 441 (M): CB 32.662 32.662 32.882 -0.220 RESID 441 (M): H 7.576 7.576 7.615 -0.039 RESID 442 (L): N 115.410 115.410 116.105 -0.695 RESID 442 (L): HA 4.370 4.370 4.536 -0.166 RESID 442 (L): C 176.962 176.962 177.840 -0.878 RESID 442 (L): CA 52.652 52.652 53.168 -0.516 RESID 442 (L): CB 41.981 41.981 43.728 -1.747 RESID 442 (L): H 6.724 6.724 7.514 -0.790 RESID 443 (G): N 105.176 105.176 104.181 0.995 RESID 443 (G): C 174.610 174.610 175.572 -0.962 RESID 443 (G): CA 46.079 46.079 45.291 0.788 RESID 443 (G): H 7.438 7.438 8.062 -0.624 RESID 444 (G): N 109.055 109.055 110.708 -1.653 RESID 444 (G): CA 44.137 44.137 44.074 0.063 RESID 444 (G): H 8.304 8.304 8.167 0.137 RESID 445 (V): N 125.230 125.230 123.217 2.013 RESID 445 (V): HA 4.364 4.364 4.180 0.184 RESID 445 (V): C 176.063 176.063 175.419 0.644 RESID 445 (V): CA 62.295 62.295 63.438 -1.143 RESID 445 (V): CB 33.835 33.835 32.209 1.626 RESID 445 (V): H 8.420 8.420 7.641 0.779 RESID 446 (F): N 128.288 128.288 124.474 3.814 RESID 446 (F): HA 4.186 4.186 5.109 -0.923 RESID 446 (F): C 175.552 175.552 174.903 0.649 RESID 446 (F): CA 57.493 57.493 54.121 3.372 RESID 446 (F): CB 40.854 40.854 41.514 -0.660 RESID 446 (F): H 9.746 9.746 8.509 1.237 RESID 447 (K): N 121.242 121.242 121.328 -0.086 RESID 447 (K): HA 4.824 4.824 4.685 0.139 RESID 447 (K): C 175.923 175.923 176.541 -0.618 RESID 447 (K): CA 55.854 55.854 55.868 -0.014 RESID 447 (K): CB 32.844 32.844 32.507 0.338 RESID 447 (K): H 7.908 7.908 9.050 -1.142 RESID 448 (I): N 115.630 115.630 117.550 -1.920 RESID 448 (I): HA 4.969 4.969 5.142 -0.173 RESID 448 (I): C 173.097 173.097 174.543 -1.446 RESID 448 (I): CA 58.813 58.813 58.980 -0.167 RESID 448 (I): CB 41.425 41.425 42.350 -0.925 RESID 448 (I): H 7.946 7.946 8.808 -0.862 RESID 449 (D): N 121.577 121.577 124.732 -3.155 RESID 449 (D): HA 4.996 4.996 5.037 -0.041 RESID 449 (D): C 176.268 176.268 174.982 1.286 RESID 449 (D): CA 51.643 51.643 52.822 -1.179 RESID 449 (D): CB 42.446 42.446 42.019 0.427 RESID 449 (D): H 8.754 8.754 8.769 -0.015 RESID 450 (W): N 125.397 125.397 124.833 0.564 RESID 450 (W): HA 3.676 3.676 4.530 -0.854 RESID 450 (W): CA 60.033 60.033 57.838 2.195 RESID 450 (W): CB 28.325 28.325 28.984 -0.659 RESID 450 (W): H 8.797 8.797 8.696 0.101 RESID 451 (I): N 124.531 124.531 124.819 -0.288 RESID 451 (I): HA 4.010 4.010 3.879 0.131 RESID 451 (I): C 175.318 175.318 175.990 -0.672 RESID 451 (I): CA 60.491 60.491 61.367 -0.876 RESID 451 (I): CB 37.701 37.701 37.410 0.291 RESID 451 (I): H 8.273 8.273 7.782 0.491 RESID 452 (C): N 117.664 117.664 116.394 1.270 RESID 452 (C): HA 4.628 4.628 4.547 0.081 RESID 452 (C): C 174.202 174.202 173.429 0.773 RESID 452 (C): CA 57.840 57.840 57.828 0.012 RESID 452 (C): CB 29.961 29.961 30.944 -0.983 RESID 452 (C): H 7.285 7.285 7.162 0.123 RESID 453 (R): N 128.982 128.982 123.302 5.680 RESID 453 (R): HA 4.416 4.416 4.313 0.103 RESID 453 (R): C 174.678 174.678 176.282 -1.604 RESID 453 (R): CA 55.640 55.640 55.669 -0.029 RESID 453 (R): CB 30.220 30.220 30.054 0.166 RESID 453 (R): H 10.215 10.215 8.657 1.558 RESID 454 (R): N 120.916 120.916 120.503 0.413 RESID 454 (R): HA 4.356 4.356 4.442 -0.086 RESID 454 (R): C 173.386 173.386 175.321 -1.935 RESID 454 (R): CA 54.518 54.518 54.982 -0.464 RESID 454 (R): CB 31.606 31.606 30.723 0.883 RESID 454 (R): H 7.945 7.945 7.470 0.475 RESID 455 (E): N 112.822 112.822 120.113 -7.291 RESID 455 (E): HA 4.868 4.868 5.040 -0.172 RESID 455 (E): C 176.634 176.634 175.694 0.940 RESID 455 (E): CA 54.720 54.720 56.006 -1.286 RESID 455 (E): CB 32.356 32.356 31.463 0.893 RESID 455 (E): H 7.671 7.671 8.582 -0.911 RESID 456 (L): N 119.458 119.458 121.037 -1.579 RESID 456 (L): HA 4.853 4.853 4.905 -0.052 RESID 456 (L): CA 51.287 51.287 51.860 -0.573 RESID 456 (L): CB 46.628 46.628 45.083 1.545 RESID 456 (L): H 8.453 8.453 9.077 -0.624 RESID 457 (P): HA 4.530 4.530 4.452 0.078 RESID 457 (P): CA 62.479 62.479 62.110 0.369 RESID 457 (P): CB 32.473 32.473 32.226 0.247 RESID 458 (F): N 120.576 120.576 118.587 1.989 RESID 458 (F): CA 55.691 55.691 59.120 -3.429 RESID 458 (F): CB 36.917 36.917 37.849 -0.932 RESID 458 (F): H 8.320 8.320 8.221 0.099 RESID 459 (T): HA 4.079 4.079 4.128 -0.049 RESID 459 (T): C 177.026 177.026 176.216 0.810 RESID 459 (T): CA 64.501 64.501 64.937 -0.436 RESID 459 (T): CB 67.918 67.918 68.187 -0.269 RESID 460 (K): N 118.182 118.182 119.006 -0.824 RESID 460 (K): HA 4.454 4.454 4.376 0.078 RESID 460 (K): C 176.118 176.118 176.949 -0.831 RESID 460 (K): CA 56.535 56.535 57.539 -1.004 RESID 460 (K): CB 32.646 32.646 32.842 -0.195 RESID 460 (K): H 7.579 7.579 7.580 -0.001 RESID 461 (S): N 110.236 110.236 112.685 -2.449 RESID 461 (S): HA 4.188 4.188 4.391 -0.203 RESID 461 (S): C 175.657 175.657 174.872 0.785 RESID 461 (S): CA 57.480 57.480 57.584 -0.103 RESID 461 (S): CB 65.325 65.325 63.705 1.620 RESID 461 (S): H 7.909 7.909 7.588 0.321 RESID 462 (A): N 125.683 125.683 126.114 -0.431 RESID 462 (A): HA 4.195 4.195 4.080 0.115 RESID 462 (A): C 176.529 176.529 177.894 -1.365 RESID 462 (A): CA 55.042 55.042 54.695 0.347 RESID 462 (A): CB 19.050 19.050 18.723 0.327 RESID 462 (A): H 7.239 7.239 7.563 -0.324 RESID 463 (H): N 113.243 113.243 113.289 -0.046 RESID 463 (H): HA 4.528 4.528 4.510 0.018 RESID 463 (H): C 175.092 175.092 175.344 -0.252 RESID 463 (H): CA 56.056 56.056 56.108 -0.052 RESID 463 (H): CB 29.834 29.834 29.132 0.702 RESID 463 (H): H 8.861 8.861 8.320 0.541 RESID 464 (L): N 122.985 122.985 121.627 1.358 RESID 464 (L): HA 4.412 4.412 4.372 0.040 RESID 464 (L): C 175.610 175.610 176.007 -0.397 RESID 464 (L): CA 53.847 53.847 54.607 -0.760 RESID 464 (L): CB 42.179 42.179 42.790 -0.611 RESID 464 (L): H 7.357 7.357 7.246 0.111 RESID 465 (T): N 114.363 114.363 110.904 3.459 RESID 465 (T): HA 4.320 4.320 4.680 -0.360 RESID 465 (T): C 172.534 172.534 173.407 -0.873 RESID 465 (T): CA 58.703 58.703 60.484 -1.781 RESID 465 (T): CB 70.248 70.248 71.989 -1.741 RESID 465 (T): H 8.111 8.111 7.965 0.146 RESID 466 (N): N 116.730 116.730 118.549 -1.819 RESID 466 (N): HA 5.118 5.118 5.022 0.096 RESID 466 (N): CA 48.289 48.289 50.482 -2.193 RESID 466 (N): CB 40.163 40.163 38.659 1.504 RESID 466 (N): H 8.156 8.156 8.281 -0.125 RESID 467 (P): HA 3.151 3.151 3.472 -0.321 RESID 467 (P): C 175.904 175.904 176.183 -0.279 RESID 467 (P): CA 63.989 63.989 63.772 0.217 RESID 467 (P): CB 32.526 32.526 31.760 0.766 RESID 468 (W): N 114.797 114.797 117.715 -2.918 RESID 468 (W): HA 5.066 5.066 4.501 0.565 RESID 468 (W): C 174.991 174.991 175.735 -0.744 RESID 468 (W): CA 54.548 54.548 56.113 -1.565 RESID 468 (W): CB 27.724 27.724 27.415 0.310 RESID 468 (W): H 7.018 7.018 7.862 -0.844 RESID 469 (N): N 119.414 119.414 117.108 2.306 RESID 469 (N): HA 5.193 5.193 4.764 0.429 RESID 469 (N): C 174.466 174.466 174.498 -0.032 RESID 469 (N): CA 51.313 51.313 52.371 -1.058 RESID 469 (N): CB 37.523 37.523 39.800 -2.277 RESID 469 (N): H 7.746 7.746 7.265 0.481 RESID 470 (E): N 113.846 113.846 119.372 -5.526 RESID 470 (E): HA 3.829 3.829 4.253 -0.424 RESID 470 (E): C 174.775 174.775 176.498 -1.723 RESID 470 (E): CA 57.245 57.245 56.436 0.809 RESID 470 (E): CB 27.522 27.522 28.646 -1.124 RESID 470 (E): H 8.640 8.640 8.724 -0.084 RESID 471 (H): N 108.193 108.193 113.863 -5.670 RESID 471 (H): HA 3.229 3.229 4.254 -1.025 RESID 471 (H): C 174.348 174.348 174.379 -0.031 RESID 471 (H): CA 58.844 58.844 57.688 1.156 RESID 471 (H): CB 27.130 27.130 27.270 -0.140 RESID 471 (H): H 7.338 7.338 7.639 -0.301 RESID 472 (K): N 118.919 118.919 119.089 -0.170 RESID 472 (K): HA 4.452 4.452 4.473 -0.021 RESID 472 (K): CA 55.697 55.697 55.058 0.639 RESID 472 (K): CB 31.936 31.936 32.559 -0.623 RESID 472 (K): H 7.445 7.445 8.002 -0.557 RESID 473 (P): HA 4.478 4.478 4.372 0.106 RESID 473 (P): CA 63.510 63.510 63.397 0.113 RESID 473 (P): CB 32.465 32.465 32.265 0.200 RESID 474 (V): N 123.919 123.919 121.781 2.138 RESID 474 (V): HA 3.903 3.903 3.912 -0.009 RESID 474 (V): C 172.270 172.270 176.650 -4.380 RESID 474 (V): CA 63.669 63.669 64.312 -0.643 RESID 474 (V): CB 32.444 32.444 32.071 0.373 RESID 474 (V): H 8.191 8.191 8.141 0.050 RESID 475 (K): N 113.288 113.288 116.771 -3.483 RESID 475 (K): HA 3.473 3.473 4.223 -0.750 RESID 475 (K): C 175.108 175.108 176.716 -1.608 RESID 475 (K): CA 57.277 57.277 57.235 0.042 RESID 475 (K): CB 28.773 28.773 32.326 -3.553 RESID 475 (K): H 7.177 7.177 7.877 -0.700 RESID 476 (I): N 121.770 121.770 120.613 1.157 RESID 476 (I): HA 3.707 3.707 3.933 -0.226 RESID 476 (I): C 175.026 175.026 176.109 -1.083 RESID 476 (I): CA 61.678 61.678 61.797 -0.119 RESID 476 (I): CB 37.094 37.094 37.908 -0.814 RESID 476 (I): H 8.219 8.219 7.555 0.664 RESID 477 (G): N 113.319 113.319 107.947 5.372 RESID 477 (G): C 172.130 172.130 173.752 -1.622 RESID 477 (G): CA 45.654 45.654 44.316 1.338 RESID 477 (G): H 7.560 7.560 8.302 -0.742 RESID 478 (R): N 123.835 123.835 119.883 3.952 RESID 478 (R): HA 4.394 4.394 4.291 0.103 RESID 478 (R): C 175.161 175.161 176.452 -1.291 RESID 478 (R): CA 54.102 54.102 55.147 -1.045 RESID 478 (R): CB 31.940 31.940 30.911 1.029 RESID 478 (R): H 8.633 8.633 8.481 0.152 RESID 479 (D): N 118.261 118.261 118.247 0.014 RESID 479 (D): HA 4.117 4.117 4.608 -0.491 RESID 479 (D): C 178.271 178.271 177.569 0.702 RESID 479 (D): CA 56.800 56.800 55.619 1.181 RESID 479 (D): CB 44.009 44.009 41.469 2.539 RESID 479 (D): H 9.024 9.024 8.367 0.657 RESID 480 (G): N 118.424 118.424 113.599 4.825 RESID 480 (G): C 173.823 173.823 174.587 -0.764 RESID 480 (G): CA 45.333 45.333 45.715 -0.382 RESID 480 (G): H 9.769 9.769 8.822 0.947 RESID 481 (Q): N 122.776 122.776 120.484 2.292 RESID 481 (Q): HA 3.951 3.951 4.380 -0.429 RESID 481 (Q): C 174.972 174.972 175.077 -0.105 RESID 481 (Q): CA 56.047 56.047 55.122 0.925 RESID 481 (Q): CB 29.422 29.422 29.908 -0.486 RESID 481 (Q): H 8.226 8.226 7.674 0.552 RESID 482 (E): N 130.376 130.376 125.906 4.470 RESID 482 (E): HA 4.449 4.449 4.148 0.301 RESID 482 (E): C 177.101 177.101 175.806 1.295 RESID 482 (E): CA 56.839 56.839 55.332 1.507 RESID 482 (E): H 9.098 9.098 8.582 0.516 RESID 483 (I): N 126.412 126.412 126.662 -0.250 RESID 483 (I): HA 3.918 3.918 4.149 -0.231 RESID 483 (I): C 173.089 173.089 174.987 -1.898 RESID 483 (I): CA 60.178 60.178 60.111 0.067 RESID 483 (I): CB 39.723 39.723 40.070 -0.347 RESID 483 (I): H 8.444 8.444 8.554 -0.110 RESID 484 (E): N 129.557 129.557 124.355 5.202 RESID 484 (E): HA 1.320 1.320 2.079 -0.759 RESID 484 (E): C 173.486 173.486 177.422 -3.936 RESID 484 (E): CA 57.090 57.090 55.496 1.594 RESID 484 (E): CB 29.351 29.351 30.519 -1.168 RESID 484 (E): H 6.121 6.121 8.116 -1.995 RESID 485 (L): N 123.598 123.598 125.647 -2.049 RESID 485 (L): HA 3.889 3.889 4.240 -0.351 RESID 485 (L): C 178.027 178.027 178.083 -0.056 RESID 485 (L): CA 59.850 59.850 58.719 1.131 RESID 485 (L): CB 43.257 43.257 41.457 1.800 RESID 485 (L): H 5.797 5.797 8.146 -2.349 RESID 486 (E): N 123.325 123.325 117.500 5.825 RESID 486 (E): HA 3.879 3.879 4.018 -0.139 RESID 486 (E): C 178.236 178.236 178.813 -0.577 RESID 486 (E): CA 59.841 59.841 58.785 1.056 RESID 486 (E): CB 28.316 28.316 28.400 -0.084 RESID 486 (E): H 8.935 8.935 8.837 0.098 RESID 487 (C): N 121.625 121.625 119.850 1.775 RESID 487 (C): HA 3.757 3.757 3.914 -0.157 RESID 487 (C): C 175.782 175.782 176.629 -0.847 RESID 487 (C): CA 61.972 61.972 61.746 0.226 RESID 487 (C): CB 25.537 25.537 27.368 -1.831 RESID 487 (C): H 8.172 8.172 7.813 0.359 RESID 488 (G): N 105.717 105.717 105.691 0.026 RESID 488 (G): C 174.061 174.061 174.658 -0.597 RESID 488 (G): CA 45.594 45.594 46.151 -0.557 RESID 488 (G): H 8.561 8.561 7.870 0.691 RESID 489 (T): N 118.467 118.467 117.836 0.631 RESID 489 (T): HA 3.298 3.298 3.774 -0.476 RESID 489 (T): C 175.097 175.097 176.499 -1.402 RESID 489 (T): CA 67.528 67.528 66.722 0.806 RESID 489 (T): CB 68.747 68.747 68.508 0.239 RESID 489 (T): H 7.586 7.586 6.743 0.843 RESID 490 (Q): N 117.225 117.225 119.625 -2.400 RESID 490 (Q): HA 3.647 3.647 3.962 -0.315 RESID 490 (Q): C 178.779 178.779 178.453 0.326 RESID 490 (Q): CA 58.612 58.612 58.586 0.026 RESID 490 (Q): CB 28.322 28.322 28.176 0.146 RESID 490 (Q): H 7.846 7.846 7.573 0.273 RESID 491 (L): N 120.185 120.185 118.762 1.423 RESID 491 (L): HA 3.643 3.643 3.862 -0.219 RESID 491 (L): C 178.354 178.354 178.668 -0.314 RESID 491 (L): CA 57.801 57.801 57.141 0.660 RESID 491 (L): CB 41.620 41.620 41.208 0.412 RESID 491 (L): H 8.188 8.188 7.326 0.862 RESID 492 (C): N 115.095 115.095 117.683 -2.588 RESID 492 (C): HA 3.681 3.681 3.881 -0.200 RESID 492 (C): C 177.797 177.797 177.028 0.769 RESID 492 (C): CA 64.202 64.202 62.252 1.950 RESID 492 (C): CB 27.535 27.535 26.484 1.051 RESID 492 (C): H 7.647 7.647 7.431 0.216 RESID 493 (L): N 117.907 117.907 117.119 0.788 RESID 493 (L): HA 4.119 4.119 4.272 -0.153 RESID 493 (L): C 177.479 177.479 177.836 -0.357 RESID 493 (L): CA 56.568 56.568 56.209 0.359 RESID 493 (L): CB 41.404 41.404 42.062 -0.658 RESID 493 (L): H 7.649 7.649 7.267 0.382 RESID 494 (L): N 118.457 118.457 113.781 4.676 RESID 494 (L): HA 4.210 4.210 4.559 -0.349 RESID 494 (L): C 178.155 178.155 176.296 1.859 RESID 494 (L): CA 55.649 55.649 54.049 1.600 RESID 494 (L): CB 43.837 43.837 42.354 1.483 RESID 494 (L): H 7.559 7.559 7.247 0.312 RESID 495 (F): N 117.017 117.017 120.952 -3.935 RESID 495 (F): HA 4.249 4.249 4.515 -0.266 RESID 495 (F): CA 58.019 58.019 57.814 0.205 RESID 495 (F): CB 38.803 38.803 39.012 -0.209 RESID 495 (F): H 7.297 7.297 7.489 -0.192 RESID 496 (P): HA 4.790 4.790 4.734 0.056 RESID 496 (P): CA 60.936 60.936 61.474 -0.538 RESID 496 (P): CB 30.646 30.646 31.639 -0.993 RESID 497 (P): HA 4.487 4.487 4.563 -0.076 RESID 497 (P): C 177.429 177.429 177.152 0.277 RESID 497 (P): CA 62.386 62.386 62.436 -0.050 RESID 497 (P): CB 32.199 32.199 32.525 -0.326 RESID 498 (D): N 122.191 122.191 119.303 2.888 RESID 498 (D): HA 4.560 4.560 4.504 0.056 RESID 498 (D): C 176.583 176.583 176.756 -0.173 RESID 498 (D): CA 55.116 55.116 53.443 1.673 RESID 498 (D): CB 42.236 42.236 38.925 3.311 RESID 498 (D): H 8.708 8.708 8.866 -0.158 RESID 499 (E): N 120.236 120.236 119.540 0.696 RESID 499 (E): HA 4.330 4.330 4.372 -0.042 RESID 499 (E): C 176.304 176.304 177.485 -1.181 RESID 499 (E): CA 56.341 56.341 58.147 -1.806 RESID 499 (E): CB 30.082 30.082 29.229 0.854 RESID 499 (E): H 8.590 8.590 7.679 0.911 RESID 500 (S): N 116.795 116.795 113.367 3.428 RESID 500 (S): HA 4.442 4.442 4.370 0.072 RESID 500 (S): C 174.292 174.292 174.921 -0.629 RESID 500 (S): CA 58.382 58.382 60.719 -2.337 RESID 500 (S): CB 63.744 63.744 63.626 0.118 RESID 500 (S): H 8.297 8.297 8.260 0.037 RESID 501 (I): N 121.975 121.975 118.801 3.174 RESID 501 (I): HA 4.231 4.231 4.143 0.088 RESID 501 (I): C 175.043 175.043 175.554 -0.511 RESID 501 (I): CA 60.977 60.977 61.854 -0.877 RESID 501 (I): CB 38.957 38.957 39.531 -0.574 RESID 501 (I): H 8.053 8.053 7.768 0.286 N HA C CA CB H RESID 350 (K): ----- -0.005 ----- -0.081 0.191 ----- RESID 351 (L): -2.853 -0.089 -0.280 0.037 0.358 0.159 RESID 352 (K): -2.368 -0.191 0.293 1.079 0.349 0.293 RESID 353 (S): -1.170 0.013 0.514 0.324 -0.025 0.195 RESID 354 (V): 4.376 0.077 -0.792 -1.251 -0.515 -0.207 RESID 355 (L): -2.101 -0.258 -0.489 -1.569 1.079 -0.462 RESID 356 (Q): 4.032 -0.247 -1.189 -0.384 -0.354 -0.592 RESID 357 (D): 4.318 -0.500 -1.149 1.094 -3.175 1.174 RESID 358 (A): -4.157 0.103 1.375 -0.442 0.471 -1.183 RESID 359 (R): -4.574 0.016 -1.027 -0.934 1.602 -0.510 RESID 360 (F): -1.631 -0.042 -0.215 -0.417 2.195 0.664 RESID 361 (F): -1.297 -0.369 -1.110 0.058 -0.461 -0.348 RESID 362 (L): -0.395 -0.043 -0.992 -0.575 1.439 -0.129 RESID 363 (I): 0.742 -0.565 -0.451 -2.278 -1.192 0.023 RESID 364 (K): -0.855 -0.139 -2.424 -2.944 -4.301 0.206 RESID 365 (S): -9.137 -0.991 3.389 -3.857 0.511 -1.863 RESID 366 (N): 3.954 -0.005 ----- 0.879 -0.713 1.072 RESID 367 (N): -3.473 0.091 ----- -0.331 0.201 0.375 RESID 368 (H): ----- -0.143 1.788 -0.012 1.232 ----- RESID 369 (E): 4.591 -0.115 1.084 1.986 -0.244 1.178 RESID 370 (N): 0.347 0.340 0.911 -0.658 -1.108 1.032 RESID 371 (V): 1.239 0.292 -0.109 -0.288 -0.751 -0.561 RESID 372 (S): 1.787 -0.076 0.898 0.675 -1.099 0.280 RESID 373 (L): 2.513 0.052 0.933 1.005 0.512 0.245 RESID 374 (A): 1.917 0.245 3.618 0.970 1.929 0.653 RESID 375 (K): 3.265 -0.539 -0.646 1.017 1.300 0.516 RESID 376 (A): 0.785 0.105 1.024 0.031 0.785 0.091 RESID 377 (K): -2.037 0.027 -0.101 0.460 0.764 1.108 RESID 378 (G): 1.716 ----- 1.490 1.930 ----- 0.023 RESID 379 (V): -2.954 0.240 0.330 -1.414 2.346 -0.636 RESID 380 (W): -5.712 0.426 -0.004 0.053 0.843 -0.021 RESID 381 (S): 4.610 ----- -2.829 1.663 3.371 -1.383 RESID 382 (T): 1.329 0.586 ----- -2.097 -0.127 1.179 RESID 383 (L): 1.365 0.022 ----- -0.664 -0.418 -0.788 RESID 384 (P): ----- 0.216 0.649 1.269 0.767 ----- RESID 385 (V): 0.350 -0.128 1.315 1.457 -0.509 0.308 RESID 386 (N): 1.016 0.048 -1.027 -1.112 -0.317 -0.561 RESID 387 (E): 5.052 -0.228 -0.495 -0.486 0.216 0.360 RESID 388 (K): -3.171 0.144 0.225 -0.112 -0.056 -0.210 RESID 389 (K): -1.081 -0.015 0.190 0.272 0.260 -0.236 RESID 390 (L): 1.027 0.034 -0.069 0.462 0.009 0.397 RESID 391 (N): 0.540 0.277 0.250 0.737 -0.483 0.262 RESID 392 (L): -1.329 -0.093 ----- 0.251 -0.127 -0.560 RESID 393 (A): 0.990 -0.034 -0.366 0.313 0.239 0.328 RESID 394 (F): 0.149 -0.157 0.939 0.557 -0.249 1.306 RESID 395 (R): -2.839 0.001 -0.610 0.241 1.038 -0.250 RESID 396 (S): -1.543 0.147 -0.492 -0.258 1.120 -0.045 RESID 397 (A): 1.584 0.179 1.423 0.124 0.460 0.655 RESID 398 (R): 1.787 -0.088 1.613 -0.135 -0.520 -0.051 RESID 399 (S): 0.417 -0.028 -0.465 -1.276 -0.361 -0.752 RESID 400 (V): 4.667 -0.413 -0.866 0.214 -1.885 0.325 RESID 401 (I): 2.763 ----- -0.882 -1.341 -2.443 0.084 RESID 402 (L): -0.674 0.088 ----- -1.401 0.462 0.126 RESID 403 (I): 1.929 -0.035 -0.488 0.556 -0.122 -0.082 RESID 404 (F): -2.868 ----- 2.366 1.338 1.728 -0.594 RESID 405 (S): -1.606 0.099 1.100 -1.247 -2.619 0.420 RESID 406 (V): 7.843 -0.542 0.376 1.372 -0.473 1.274 RESID 407 (R): 4.057 0.309 -2.998 -1.983 1.639 0.897 RESID 408 (E): 3.201 -0.130 -0.603 1.605 -1.915 0.281 RESID 409 (S): -0.667 -0.190 0.657 1.422 0.827 0.678 RESID 410 (G): 2.955 ----- -1.106 0.476 ----- 0.897 RESID 411 (K): -4.863 -0.299 -1.743 -1.540 4.431 -0.374 RESID 412 (F): -5.070 0.359 0.791 -1.663 3.038 0.221 RESID 413 (Q): -1.495 -0.242 -2.557 2.092 -1.377 -0.144 RESID 414 (G): -2.474 ----- 0.131 -1.165 ----- -0.498 RESID 415 (F): -3.513 0.073 0.472 1.531 0.103 1.380 RESID 416 (A): 2.875 0.012 -1.290 -0.730 2.088 0.294 RESID 417 (R): -1.050 0.218 0.486 -0.923 0.599 0.262 RESID 418 (L): 0.890 0.105 1.212 0.452 2.336 0.413 RESID 419 (S): -1.110 0.474 -0.798 -1.700 0.947 0.336 RESID 420 (S): 3.539 -0.156 -1.737 0.772 2.716 0.214 RESID 421 (E): -6.845 0.165 1.203 -0.032 1.055 -0.746 RESID 422 (S): 3.997 -1.312 -0.075 -2.048 -1.957 0.783 RESID 423 (H): -4.759 0.007 ----- -0.385 0.380 -0.394 RESID 424 (H): ----- ----- ----- 1.623 0.069 ----- RESID 425 (G): 0.103 ----- ----- 0.753 ----- 0.489 RESID 426 (G): 0.799 ----- ----- -0.550 ----- 0.583 RESID 427 (S): 0.100 -0.095 ----- -0.390 -0.961 0.029 RESID 428 (P): ----- -0.295 ----- 0.632 -0.279 ----- RESID 429 (I): 3.268 -0.308 ----- -2.261 -0.684 -0.123 RESID 430 (H): 3.352 0.172 0.155 -0.705 0.069 -0.192 RESID 431 (W): -1.298 -0.076 0.048 -0.110 1.475 -0.291 RESID 432 (V): 1.640 -0.098 1.795 0.752 -0.501 1.447 RESID 433 (L): 1.575 0.019 ----- -1.141 0.580 0.537 RESID 434 (P): ----- -0.048 -1.258 -0.371 0.285 ----- RESID 435 (A): 0.422 -0.067 ----- 0.492 -1.159 -0.091 RESID 436 (G): 1.662 ----- -0.794 -0.029 ----- 0.103 RESID 437 (M): 0.376 -0.015 0.234 -0.346 -0.043 0.200 RESID 438 (S): -0.093 -0.067 ----- -0.577 -0.250 -0.713 RESID 439 (A): -2.174 -0.354 ----- 0.696 -0.840 -0.057 RESID 440 (K): ----- -0.051 0.716 -0.301 0.311 ----- RESID 441 (M): 2.550 -0.309 -1.080 1.832 -0.220 -0.039 RESID 442 (L): -0.695 -0.166 -0.878 -0.516 -1.747 -0.790 RESID 443 (G): 0.995 ----- -0.962 0.788 ----- -0.624 RESID 444 (G): -1.653 ----- ----- 0.063 ----- 0.137 RESID 445 (V): 2.013 0.184 0.644 -1.143 1.626 0.779 RESID 446 (F): 3.814 -0.923 0.649 3.372 -0.660 1.237 RESID 447 (K): -0.086 0.139 -0.618 -0.014 0.338 -1.142 RESID 448 (I): -1.920 -0.173 -1.446 -0.167 -0.925 -0.862 RESID 449 (D): -3.155 -0.041 1.286 -1.179 0.427 -0.015 RESID 450 (W): 0.564 -0.854 ----- 2.195 -0.659 0.101 RESID 451 (I): -0.288 0.131 -0.672 -0.876 0.291 0.491 RESID 452 (C): 1.270 0.081 0.773 0.012 -0.983 0.123 RESID 453 (R): 5.680 0.103 -1.604 -0.029 0.166 1.558 RESID 454 (R): 0.413 -0.086 -1.935 -0.464 0.883 0.475 RESID 455 (E): -7.291 -0.172 0.940 -1.286 0.893 -0.911 RESID 456 (L): -1.579 -0.052 ----- -0.573 1.545 -0.624 RESID 457 (P): ----- 0.078 ----- 0.369 0.247 ----- RESID 458 (F): 1.989 ----- ----- -3.429 -0.932 0.099 RESID 459 (T): ----- -0.049 0.810 -0.436 -0.269 ----- RESID 460 (K): -0.824 0.078 -0.831 -1.004 -0.195 -0.001 RESID 461 (S): -2.449 -0.203 0.785 -0.103 1.620 0.321 RESID 462 (A): -0.431 0.115 -1.365 0.347 0.327 -0.324 RESID 463 (H): -0.046 0.018 -0.252 -0.052 0.702 0.541 RESID 464 (L): 1.358 0.040 -0.397 -0.760 -0.611 0.111 RESID 465 (T): 3.459 -0.360 -0.873 -1.781 -1.741 0.146 RESID 466 (N): -1.819 0.096 ----- -2.193 1.504 -0.125 RESID 467 (P): ----- -0.321 -0.279 0.217 0.766 ----- RESID 468 (W): -2.918 0.565 -0.744 -1.565 0.310 -0.844 RESID 469 (N): 2.306 0.429 -0.032 -1.058 -2.277 0.481 RESID 470 (E): -5.526 -0.424 -1.723 0.809 -1.124 -0.084 RESID 471 (H): -5.670 -1.025 -0.031 1.156 -0.140 -0.301 RESID 472 (K): -0.170 -0.021 ----- 0.639 -0.623 -0.557 RESID 473 (P): ----- 0.106 ----- 0.113 0.200 ----- RESID 474 (V): 2.138 -0.009 -4.380 -0.643 0.373 0.050 RESID 475 (K): -3.483 -0.750 -1.608 0.042 -3.553 -0.700 RESID 476 (I): 1.157 -0.226 -1.083 -0.119 -0.814 0.664 RESID 477 (G): 5.372 ----- -1.622 1.338 ----- -0.742 RESID 478 (R): 3.952 0.103 -1.291 -1.045 1.029 0.152 RESID 479 (D): 0.014 -0.491 0.702 1.181 2.539 0.657 RESID 480 (G): 4.825 ----- -0.764 -0.382 ----- 0.947 RESID 481 (Q): 2.292 -0.429 -0.105 0.925 -0.486 0.552 RESID 482 (E): 4.470 0.301 1.295 1.507 ----- 0.516 RESID 483 (I): -0.250 -0.231 -1.898 0.067 -0.347 -0.110 RESID 484 (E): 5.202 -0.759 -3.936 1.594 -1.168 -1.995 RESID 485 (L): -2.049 -0.351 -0.056 1.131 1.800 -2.349 RESID 486 (E): 5.825 -0.139 -0.577 1.056 -0.084 0.098 RESID 487 (C): 1.775 -0.157 -0.847 0.226 -1.831 0.359 RESID 488 (G): 0.026 ----- -0.597 -0.557 ----- 0.691 RESID 489 (T): 0.631 -0.476 -1.402 0.806 0.239 0.843 RESID 490 (Q): -2.400 -0.315 0.326 0.026 0.146 0.273 RESID 491 (L): 1.423 -0.219 -0.314 0.660 0.412 0.862 RESID 492 (C): -2.588 -0.200 0.769 1.950 1.051 0.216 RESID 493 (L): 0.788 -0.153 -0.357 0.359 -0.658 0.382 RESID 494 (L): 4.676 -0.349 1.859 1.600 1.483 0.312 RESID 495 (F): -3.935 -0.266 ----- 0.205 -0.209 -0.192 RESID 496 (P): ----- 0.056 ----- -0.538 -0.993 ----- RESID 497 (P): ----- -0.076 0.277 -0.050 -0.326 ----- RESID 498 (D): 2.888 0.056 -0.173 1.673 3.311 -0.158 RESID 499 (E): 0.696 -0.042 -1.181 -1.806 0.854 0.911 RESID 500 (S): 3.428 0.072 -0.629 -2.337 0.118 0.037 RESID 501 (I): 3.174 0.088 -0.511 -0.877 -0.574 0.286 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 139 Average Difference: -0.306 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 157 Average Difference: 0.101 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 124 Average Difference: 0.213 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 153 Average Difference: 0.059 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 141 Average Difference: -0.126 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 139 Average Difference: -0.091 +/- 0.665 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.339 -0.054 RESID 348 (T): CA 62.540 62.540 62.453 0.087 RESID 348 (T): CB 69.602 69.602 68.059 1.543 RESID 350 (K): HA 4.170 4.170 4.189 -0.019 RESID 350 (K): CA 58.474 58.474 58.120 0.354 RESID 350 (K): CB 32.279 32.279 32.002 0.277 RESID 351 (L): N 120.213 120.213 121.383 -1.170 RESID 351 (L): HA 4.100 4.100 4.190 -0.090 RESID 351 (L): C 177.903 177.903 178.238 -0.335 RESID 351 (L): CA 57.512 57.512 57.555 -0.043 RESID 351 (L): CB 41.589 41.589 41.260 0.329 RESID 351 (L): H 8.024 8.024 7.803 0.221 RESID 352 (K): N 116.917 116.917 119.388 -2.471 RESID 352 (K): HA 3.787 3.787 4.010 -0.223 RESID 352 (K): C 179.038 179.038 178.678 0.360 RESID 352 (K): CA 59.975 59.975 58.816 1.159 RESID 352 (K): CB 31.965 31.965 31.643 0.322 RESID 352 (K): H 8.058 8.058 7.768 0.290 RESID 353 (S): N 112.249 112.249 113.787 -1.538 RESID 353 (S): HA 4.260 4.260 4.229 0.031 RESID 353 (S): C 176.897 176.897 176.648 0.249 RESID 353 (S): CA 61.161 61.161 61.206 -0.045 RESID 353 (S): CB 63.077 63.077 62.830 0.247 RESID 353 (S): H 7.844 7.844 7.567 0.277 RESID 354 (V): N 119.186 119.186 118.463 0.723 RESID 354 (V): HA 4.017 4.017 3.943 0.074 RESID 354 (V): C 176.094 176.094 176.945 -0.851 RESID 354 (V): CA 63.999 63.999 65.724 -1.724 RESID 354 (V): CB 31.878 31.878 31.710 0.168 RESID 354 (V): H 7.685 7.685 7.813 -0.128 RESID 355 (L): N 115.840 115.840 117.452 -1.612 RESID 355 (L): HA 4.037 4.037 4.319 -0.282 RESID 355 (L): C 177.550 177.550 178.281 -0.731 RESID 355 (L): CA 54.949 54.949 56.921 -1.972 RESID 355 (L): CB 41.746 41.746 40.775 0.971 RESID 355 (L): H 7.422 7.422 7.242 0.180 RESID 356 (Q): N 119.443 119.443 115.321 4.122 RESID 356 (Q): HA 3.962 3.962 4.210 -0.248 RESID 356 (Q): C 175.804 175.804 177.004 -1.200 RESID 356 (Q): CA 57.267 57.267 57.642 -0.375 RESID 356 (Q): CB 28.681 28.681 29.059 -0.378 RESID 356 (Q): H 7.068 7.068 7.659 -0.591 RESID 357 (D): N 121.863 121.863 117.457 4.406 RESID 357 (D): HA 4.309 4.309 4.822 -0.513 RESID 357 (D): C 173.997 173.997 175.005 -1.008 RESID 357 (D): CA 55.237 55.237 54.127 1.110 RESID 357 (D): CB 40.328 40.328 43.487 -3.159 RESID 357 (D): H 9.042 9.042 7.835 1.207 RESID 358 (A): N 119.763 119.763 123.774 -4.011 RESID 358 (A): HA 4.611 4.611 4.549 0.062 RESID 358 (A): C 177.500 177.500 176.063 1.437 RESID 358 (A): CA 51.476 51.476 51.822 -0.346 RESID 358 (A): CB 20.108 20.108 19.722 0.386 RESID 358 (A): H 6.955 6.955 8.101 -1.146 RESID 359 (R): N 114.874 114.874 119.439 -4.565 RESID 359 (R): HA 4.623 4.623 4.600 0.023 RESID 359 (R): C 174.269 174.269 175.296 -1.027 RESID 359 (R): CA 54.279 54.279 55.210 -0.931 RESID 359 (R): CB 33.639 33.639 32.033 1.606 RESID 359 (R): H 7.749 7.749 8.299 -0.550 RESID 360 (F): N 119.607 119.607 121.200 -1.593 RESID 360 (F): HA 5.268 5.268 5.392 -0.124 RESID 360 (F): C 174.957 174.957 175.278 -0.321 RESID 360 (F): CA 56.423 56.423 56.786 -0.363 RESID 360 (F): CB 43.358 43.358 41.375 1.983 RESID 360 (F): H 8.975 8.975 8.182 0.793 RESID 361 (F): N 119.346 119.346 120.130 -0.784 RESID 361 (F): HA 4.929 4.929 5.263 -0.334 RESID 361 (F): C 173.329 173.329 174.415 -1.086 RESID 361 (F): CA 56.478 56.478 56.524 -0.046 RESID 361 (F): CB 42.471 42.471 43.119 -0.648 RESID 361 (F): H 9.111 9.111 9.458 -0.347 RESID 362 (L): N 125.607 125.607 125.783 -0.176 RESID 362 (L): HA 4.604 4.604 4.685 -0.081 RESID 362 (L): C 174.016 174.016 174.856 -0.840 RESID 362 (L): CA 54.128 54.128 54.880 -0.752 RESID 362 (L): CB 44.265 44.265 42.916 1.349 RESID 362 (L): H 9.005 9.005 9.160 -0.155 RESID 363 (I): N 129.378 129.378 128.181 1.197 RESID 363 (I): HA 4.538 4.538 5.220 -0.682 RESID 363 (I): C 175.051 175.051 175.318 -0.267 RESID 363 (I): CA 55.741 55.741 57.907 -2.166 RESID 363 (I): CB 37.090 37.090 39.022 -1.932 RESID 363 (I): H 8.980 8.980 9.142 -0.162 RESID 364 (K): N 125.419 125.419 126.517 -1.098 RESID 364 (K): HA 5.481 5.481 5.390 0.091 RESID 364 (K): C 173.706 173.706 175.723 -2.017 RESID 364 (K): CA 50.279 50.279 53.577 -3.298 RESID 364 (K): CB 31.234 31.234 36.557 -5.323 RESID 364 (K): H 9.255 9.255 9.026 0.229 RESID 365 (S): N 105.270 105.270 113.983 -8.713 RESID 365 (S): HA 3.830 3.830 4.866 -1.036 RESID 365 (S): C 176.937 176.937 173.797 3.140 RESID 365 (S): CA 53.266 53.266 57.247 -3.981 RESID 365 (S): CB 66.038 66.038 66.814 -0.776 RESID 365 (S): H 6.465 6.465 8.443 -1.978 RESID 366 (N): N 127.222 127.222 121.159 6.063 RESID 366 (N): HA 4.750 4.750 4.644 0.106 RESID 366 (N): CA 54.382 54.382 53.984 0.398 RESID 366 (N): CB 38.115 38.115 39.009 -0.894 RESID 366 (N): H 10.060 10.060 8.980 1.080 RESID 367 (N): N 112.125 112.125 114.379 -2.254 RESID 367 (N): HA 5.078 5.078 4.740 0.338 RESID 367 (N): CA 51.938 51.938 52.019 -0.081 RESID 367 (N): CB 41.274 41.274 40.896 0.378 RESID 367 (N): H 8.180 8.180 7.760 0.420 RESID 368 (H): HA 4.333 4.333 4.525 -0.192 RESID 368 (H): C 178.715 178.715 176.865 1.850 RESID 368 (H): CA 59.472 59.472 59.285 0.187 RESID 368 (H): CB 31.436 31.436 30.060 1.376 RESID 369 (E): N 124.076 124.076 119.947 4.129 RESID 369 (E): HA 4.074 4.074 4.197 -0.123 RESID 369 (E): C 180.139 180.139 178.799 1.340 RESID 369 (E): CA 61.829 61.829 60.003 1.826 RESID 369 (E): CB 28.763 28.763 28.855 -0.092 RESID 369 (E): H 10.248 10.248 9.064 1.184 RESID 370 (N): N 118.192 118.192 118.074 0.118 RESID 370 (N): HA 5.215 5.215 4.889 0.326 RESID 370 (N): C 178.685 178.685 177.614 1.071 RESID 370 (N): CA 55.950 55.950 56.806 -0.856 RESID 370 (N): CB 37.157 37.157 38.553 -1.396 RESID 370 (N): H 9.055 9.055 7.841 1.214 RESID 371 (V): N 121.762 121.762 120.215 1.547 RESID 371 (V): HA 3.969 3.969 3.852 0.117 RESID 371 (V): C 177.322 177.322 177.488 -0.166 RESID 371 (V): CA 66.705 66.705 66.407 0.298 RESID 371 (V): CB 30.971 30.971 31.147 -0.176 RESID 371 (V): H 7.195 7.195 7.833 -0.638 RESID 372 (S): N 117.428 117.428 115.927 1.501 RESID 372 (S): HA 4.056 4.056 4.128 -0.072 RESID 372 (S): C 177.806 177.806 177.053 0.753 RESID 372 (S): CA 62.119 62.119 61.565 0.554 RESID 372 (S): CB 62.027 62.027 63.102 -1.075 RESID 372 (S): H 8.386 8.386 8.069 0.317 RESID 373 (L): N 125.046 125.046 122.390 2.656 RESID 373 (L): HA 4.207 4.207 4.126 0.081 RESID 373 (L): C 178.848 178.848 178.020 0.828 RESID 373 (L): CA 58.703 58.703 57.523 1.180 RESID 373 (L): CB 42.351 42.351 42.171 0.180 RESID 373 (L): H 8.475 8.475 8.431 0.044 RESID 374 (A): N 123.286 123.286 121.133 2.153 RESID 374 (A): HA 4.816 4.816 4.559 0.257 RESID 374 (A): C 183.318 183.318 179.615 3.703 RESID 374 (A): CA 56.193 56.193 55.256 0.937 RESID 374 (A): CB 21.213 21.213 19.404 1.809 RESID 374 (A): H 8.740 8.740 8.116 0.624 RESID 375 (K): N 120.307 120.307 117.228 3.079 RESID 375 (K): HA 3.166 3.166 3.623 -0.457 RESID 375 (K): C 177.408 177.408 178.311 -0.903 RESID 375 (K): CA 59.449 59.449 58.401 1.048 RESID 375 (K): CB 32.737 32.737 31.341 1.396 RESID 375 (K): H 8.393 8.393 7.781 0.612 RESID 376 (A): N 121.591 121.591 121.077 0.514 RESID 376 (A): HA 4.259 4.259 4.164 0.095 RESID 376 (A): C 180.136 180.136 178.838 1.298 RESID 376 (A): CA 54.240 54.240 54.254 -0.014 RESID 376 (A): CB 19.323 19.323 18.445 0.878 RESID 376 (A): H 7.691 7.691 7.657 0.034 RESID 377 (K): N 113.573 113.573 115.440 -1.867 RESID 377 (K): HA 4.497 4.497 4.472 0.025 RESID 377 (K): C 177.469 177.469 177.394 0.075 RESID 377 (K): CA 55.804 55.804 55.228 0.576 RESID 377 (K): CB 34.569 34.569 33.875 0.694 RESID 377 (K): H 8.661 8.661 7.545 1.116 RESID 378 (G): N 110.593 110.593 108.759 1.834 RESID 378 (G): C 174.883 174.883 173.259 1.624 RESID 378 (G): CA 48.078 48.078 46.250 1.828 RESID 378 (G): H 8.507 8.507 8.496 0.011 RESID 379 (V): N 109.376 109.376 111.767 -2.391 RESID 379 (V): HA 5.845 5.845 5.589 0.256 RESID 379 (V): C 174.006 174.006 173.712 0.294 RESID 379 (V): CA 57.896 57.896 59.706 -1.810 RESID 379 (V): CB 37.372 37.372 35.275 2.098 RESID 379 (V): H 7.177 7.177 7.783 -0.606 RESID 380 (W): N 114.912 114.912 121.084 -6.172 RESID 380 (W): HA 5.597 5.597 5.292 0.305 RESID 380 (W): C 173.146 173.146 173.233 -0.087 RESID 380 (W): CA 56.650 56.650 56.698 -0.048 RESID 380 (W): CB 34.891 34.891 33.661 1.230 RESID 380 (W): H 8.967 8.967 8.778 0.189 RESID 381 (S): N 121.164 121.164 114.984 6.180 RESID 381 (S): C 169.071 169.071 171.685 -2.614 RESID 381 (S): CA 58.171 58.171 56.226 1.945 RESID 381 (S): CB 67.410 67.410 65.099 2.311 RESID 381 (S): H 5.088 5.088 6.501 -1.413 RESID 382 (T): N 118.263 118.263 113.941 4.322 RESID 382 (T): HA 4.808 4.808 4.242 0.566 RESID 382 (T): CA 58.014 58.014 60.402 -2.388 RESID 382 (T): CB 70.265 70.265 70.686 -0.421 RESID 382 (T): H 9.358 9.358 8.176 1.182 RESID 383 (L): N 122.995 122.995 121.330 1.665 RESID 383 (L): HA 4.646 4.646 4.640 0.006 RESID 383 (L): CA 53.693 53.693 54.295 -0.602 RESID 383 (L): CB 40.472 40.472 41.053 -0.581 RESID 383 (L): H 7.922 7.922 8.725 -0.803 RESID 384 (P): HA 4.412 4.412 4.246 0.166 RESID 384 (P): C 179.424 179.424 178.621 0.803 RESID 384 (P): CA 66.970 66.970 65.227 1.743 RESID 384 (P): CB 32.528 32.528 31.802 0.726 RESID 385 (V): N 117.084 117.084 118.455 -1.371 RESID 385 (V): HA 3.764 3.764 3.928 -0.164 RESID 385 (V): C 178.457 178.457 177.503 0.954 RESID 385 (V): CA 66.430 66.430 64.770 1.660 RESID 385 (V): CB 31.373 31.373 31.636 -0.263 RESID 385 (V): H 8.428 8.428 8.214 0.214 RESID 386 (N): N 119.648 119.648 119.487 0.161 RESID 386 (N): HA 4.633 4.633 4.642 -0.009 RESID 386 (N): C 176.591 176.591 177.458 -0.867 RESID 386 (N): CA 54.530 54.530 55.755 -1.225 RESID 386 (N): CB 37.895 37.895 38.340 -0.445 RESID 386 (N): H 7.325 7.325 7.965 -0.640 RESID 387 (E): N 125.658 125.658 120.279 5.379 RESID 387 (E): HA 3.854 3.854 4.105 -0.251 RESID 387 (E): C 177.917 177.917 178.324 -0.407 RESID 387 (E): CA 59.232 59.232 59.668 -0.436 RESID 387 (E): CB 29.608 29.608 29.352 0.256 RESID 387 (E): H 8.986 8.986 8.469 0.517 RESID 388 (K): N 116.892 116.892 120.114 -3.222 RESID 388 (K): HA 4.156 4.156 3.953 0.203 RESID 388 (K): C 178.772 178.772 178.301 0.471 RESID 388 (K): CA 59.415 59.415 59.804 -0.389 RESID 388 (K): CB 32.312 32.312 32.258 0.054 RESID 388 (K): H 7.490 7.490 7.616 -0.126 RESID 389 (K): N 118.355 118.355 119.416 -1.061 RESID 389 (K): HA 4.004 4.004 4.019 -0.015 RESID 389 (K): C 179.471 179.471 179.278 0.193 RESID 389 (K): CA 59.629 59.629 59.388 0.241 RESID 389 (K): CB 32.627 32.627 32.349 0.278 RESID 389 (K): H 7.202 7.202 7.469 -0.267 RESID 390 (L): N 120.598 120.598 119.314 1.284 RESID 390 (L): HA 3.529 3.529 3.474 0.055 RESID 390 (L): C 178.770 178.770 178.818 -0.048 RESID 390 (L): CA 57.752 57.752 57.233 0.519 RESID 390 (L): CB 41.326 41.326 41.217 0.109 RESID 390 (L): H 8.476 8.476 7.999 0.477 RESID 391 (N): N 118.795 118.795 118.372 0.423 RESID 391 (N): HA 4.760 4.760 4.457 0.303 RESID 391 (N): C 178.298 178.298 178.029 0.269 RESID 391 (N): CA 56.637 56.637 55.879 0.758 RESID 391 (N): CB 37.921 37.921 38.368 -0.447 RESID 391 (N): H 8.327 8.327 7.812 0.515 RESID 392 (L): N 118.602 118.602 119.948 -1.346 RESID 392 (L): HA 4.065 4.065 4.134 -0.069 RESID 392 (L): CA 57.821 57.821 57.522 0.299 RESID 392 (L): CB 41.588 41.588 41.698 -0.110 RESID 392 (L): H 7.827 7.827 8.573 -0.746 RESID 393 (A): N 122.947 122.947 122.025 0.922 RESID 393 (A): HA 4.077 4.077 4.265 -0.188 RESID 393 (A): C 178.807 178.807 179.216 -0.409 RESID 393 (A): CA 55.075 55.075 54.364 0.711 RESID 393 (A): CB 18.344 18.344 18.558 -0.214 RESID 393 (A): H 8.175 8.175 7.914 0.261 RESID 394 (F): N 118.422 118.422 118.335 0.087 RESID 394 (F): HA 3.943 3.943 4.108 -0.165 RESID 394 (F): C 177.226 177.226 176.271 0.955 RESID 394 (F): CA 61.467 61.467 61.018 0.449 RESID 394 (F): CB 38.916 38.916 39.205 -0.289 RESID 394 (F): H 8.874 8.874 7.553 1.321 RESID 395 (R): N 112.973 112.973 115.698 -2.725 RESID 395 (R): HA 4.084 4.084 4.002 0.082 RESID 395 (R): C 176.872 176.872 177.310 -0.438 RESID 395 (R): CA 57.090 57.090 57.105 -0.015 RESID 395 (R): CB 31.083 31.083 30.521 0.562 RESID 395 (R): H 7.380 7.380 7.759 -0.379 RESID 396 (S): N 112.074 112.074 113.763 -1.689 RESID 396 (S): HA 4.538 4.538 4.366 0.172 RESID 396 (S): C 173.255 173.255 174.485 -1.230 RESID 396 (S): CA 58.687 58.687 59.301 -0.614 RESID 396 (S): CB 64.967 64.967 64.161 0.806 RESID 396 (S): H 7.595 7.595 7.694 -0.099 RESID 397 (A): N 124.284 124.284 123.162 1.122 RESID 397 (A): HA 4.649 4.649 4.565 0.084 RESID 397 (A): C 177.289 177.289 176.345 0.944 RESID 397 (A): CA 50.968 50.968 50.676 0.292 RESID 397 (A): CB 21.302 21.302 21.335 -0.033 RESID 397 (A): H 7.836 7.836 7.290 0.546 RESID 398 (R): N 121.621 121.621 119.803 1.818 RESID 398 (R): HA 3.941 3.941 4.024 -0.083 RESID 398 (R): C 176.848 176.848 175.323 1.525 RESID 398 (R): CA 58.279 58.279 58.491 -0.212 RESID 398 (R): CB 30.377 30.377 30.898 -0.521 RESID 398 (R): H 8.762 8.762 8.702 0.060 RESID 399 (S): N 109.404 109.404 109.102 0.302 RESID 399 (S): HA 4.589 4.589 4.601 -0.012 RESID 399 (S): C 171.564 171.564 172.036 -0.472 RESID 399 (S): CA 57.202 57.202 58.468 -1.266 RESID 399 (S): CB 66.275 66.275 66.788 -0.513 RESID 399 (S): H 7.012 7.012 7.783 -0.771 RESID 400 (V): N 126.207 126.207 121.640 4.567 RESID 400 (V): HA 4.497 4.497 4.896 -0.399 RESID 400 (V): C 173.507 173.507 174.629 -1.122 RESID 400 (V): CA 61.262 61.262 61.540 -0.278 RESID 400 (V): CB 32.847 32.847 34.617 -1.770 RESID 400 (V): H 9.136 9.136 8.857 0.279 RESID 401 (I): N 128.834 128.834 126.178 2.656 RESID 401 (I): C 173.823 173.823 174.710 -0.887 RESID 401 (I): CA 57.194 57.194 58.773 -1.579 RESID 401 (I): CB 36.857 36.857 39.327 -2.470 RESID 401 (I): H 9.189 9.189 9.114 0.075 RESID 402 (L): N 126.903 126.903 127.719 -0.816 RESID 402 (L): HA 4.837 4.837 4.796 0.041 RESID 402 (L): CA 52.450 52.450 53.990 -1.540 RESID 402 (L): CB 42.632 42.632 42.266 0.366 RESID 402 (L): H 9.174 9.174 9.212 -0.038 RESID 403 (I): N 124.568 124.568 122.945 1.623 RESID 403 (I): HA 4.509 4.509 4.660 -0.151 RESID 403 (I): C 174.651 174.651 175.384 -0.733 RESID 403 (I): CA 60.833 60.833 60.353 0.480 RESID 403 (I): CB 38.998 38.998 38.689 0.309 RESID 403 (I): H 8.860 8.860 9.038 -0.178 RESID 404 (F): N 125.452 125.452 128.740 -3.288 RESID 404 (F): C 178.143 178.143 175.662 2.481 RESID 404 (F): CA 58.793 58.793 58.252 0.541 RESID 404 (F): CB 42.522 42.522 40.394 2.128 RESID 404 (F): H 8.640 8.640 9.465 -0.825 RESID 405 (S): N 114.931 114.931 115.439 -0.508 RESID 405 (S): HA 5.702 5.702 5.196 0.506 RESID 405 (S): C 174.559 174.559 173.016 1.543 RESID 405 (S): CA 56.143 56.143 57.507 -1.363 RESID 405 (S): CB 63.617 63.617 66.784 -3.167 RESID 405 (S): H 9.301 9.301 8.630 0.671 RESID 406 (V): N 131.645 131.645 120.360 11.285 RESID 406 (V): HA 3.967 3.967 4.834 -0.867 RESID 406 (V): C 177.547 177.547 176.735 0.812 RESID 406 (V): CA 62.888 62.888 60.722 2.166 RESID 406 (V): CB 31.933 31.933 33.667 -1.734 RESID 406 (V): H 9.535 9.535 8.065 1.470 RESID 407 (R): N 131.551 131.551 126.433 5.118 RESID 407 (R): HA 4.298 4.298 4.078 0.220 RESID 407 (R): C 175.157 175.157 178.629 -3.472 RESID 407 (R): CA 58.080 58.080 60.298 -2.219 RESID 407 (R): CB 31.978 31.978 30.334 1.644 RESID 407 (R): H 9.415 9.415 8.639 0.776 RESID 408 (E): N 119.693 119.693 116.202 3.491 RESID 408 (E): HA 4.151 4.151 4.328 -0.177 RESID 408 (E): C 176.444 176.444 176.856 -0.412 RESID 408 (E): CA 59.505 59.505 57.692 1.813 RESID 408 (E): CB 27.638 27.638 29.461 -1.823 RESID 408 (E): H 8.602 8.602 8.611 -0.009 RESID 409 (S): N 113.912 113.912 114.198 -0.286 RESID 409 (S): HA 4.358 4.358 4.492 -0.134 RESID 409 (S): C 176.433 176.433 175.567 0.866 RESID 409 (S): CA 59.850 59.850 58.794 1.056 RESID 409 (S): CB 64.913 64.913 64.111 0.802 RESID 409 (S): H 8.158 8.158 7.367 0.791 RESID 410 (G): N 112.529 112.529 110.638 1.891 RESID 410 (G): C 172.734 172.734 172.477 0.257 RESID 410 (G): CA 46.154 46.154 45.764 0.390 RESID 410 (G): H 9.218 9.218 7.922 1.296 RESID 411 (K): N 116.618 116.618 116.955 -0.337 RESID 411 (K): HA 4.114 4.114 3.424 0.690 RESID 411 (K): C 174.117 174.117 173.708 0.409 RESID 411 (K): CA 54.380 54.380 54.619 -0.239 RESID 411 (K): CB 38.631 38.631 35.380 3.251 RESID 411 (K): H 6.855 6.855 7.126 -0.271 RESID 412 (F): N 116.720 116.720 121.519 -4.799 RESID 412 (F): HA 5.437 5.437 4.911 0.526 RESID 412 (F): C 177.851 177.851 177.192 0.659 RESID 412 (F): CA 56.781 56.781 57.910 -1.129 RESID 412 (F): CB 42.335 42.335 39.194 3.141 RESID 412 (F): H 8.632 8.632 8.100 0.532 RESID 413 (Q): N 120.952 120.952 122.719 -1.767 RESID 413 (Q): HA 4.470 4.470 4.613 -0.143 RESID 413 (Q): C 173.679 173.679 176.334 -2.655 RESID 413 (Q): CA 58.552 58.552 56.103 2.449 RESID 413 (Q): CB 28.877 28.877 30.280 -1.403 RESID 413 (Q): H 8.707 8.707 9.302 -0.595 RESID 414 (G): N 102.673 102.673 105.687 -3.014 RESID 414 (G): C 172.030 172.030 171.725 0.305 RESID 414 (G): CA 44.474 44.474 45.622 -1.148 RESID 414 (G): H 7.359 7.359 7.900 -0.541 RESID 415 (F): N 112.044 112.044 115.496 -3.452 RESID 415 (F): HA 5.826 5.826 5.797 0.029 RESID 415 (F): C 173.285 173.285 172.636 0.649 RESID 415 (F): CA 56.479 56.479 54.904 1.575 RESID 415 (F): CB 42.376 42.376 42.302 0.074 RESID 415 (F): H 9.036 9.036 7.532 1.504 RESID 416 (A): N 123.879 123.879 120.692 3.187 RESID 416 (A): HA 4.641 4.641 4.717 -0.076 RESID 416 (A): C 173.540 173.540 174.915 -1.375 RESID 416 (A): CA 50.050 50.050 50.676 -0.626 RESID 416 (A): CB 24.314 24.314 22.165 2.150 RESID 416 (A): H 9.242 9.242 8.990 0.252 RESID 417 (R): N 121.136 121.136 122.244 -1.108 RESID 417 (R): HA 5.186 5.186 5.003 0.183 RESID 417 (R): C 175.969 175.969 175.550 0.419 RESID 417 (R): CA 53.824 53.824 54.761 -0.937 RESID 417 (R): CB 33.132 33.132 32.528 0.604 RESID 417 (R): H 8.884 8.884 8.626 0.258 RESID 418 (L): N 128.327 128.327 127.588 0.739 RESID 418 (L): HA 4.303 4.303 4.258 0.045 RESID 418 (L): C 176.662 176.662 175.570 1.092 RESID 418 (L): CA 56.045 56.045 55.528 0.517 RESID 418 (L): CB 44.154 44.154 41.836 2.318 RESID 418 (L): H 8.977 8.977 8.608 0.369 RESID 419 (S): N 120.522 120.522 121.894 -1.372 RESID 419 (S): HA 4.985 4.985 4.503 0.482 RESID 419 (S): C 173.808 173.808 174.701 -0.893 RESID 419 (S): CA 57.791 57.791 59.864 -2.073 RESID 419 (S): CB 64.487 64.487 63.527 0.960 RESID 419 (S): H 9.082 9.082 8.849 0.233 RESID 420 (S): N 117.374 117.374 113.713 3.661 RESID 420 (S): HA 4.073 4.073 4.205 -0.132 RESID 420 (S): C 170.592 170.592 172.362 -1.770 RESID 420 (S): CA 57.619 57.619 56.820 0.799 RESID 420 (S): CB 67.048 67.048 64.340 2.708 RESID 420 (S): H 7.646 7.646 7.461 0.185 RESID 421 (E): N 113.100 113.100 119.945 -6.845 RESID 421 (E): HA 4.475 4.475 4.297 0.178 RESID 421 (E): C 178.184 178.184 176.958 1.226 RESID 421 (E): CA 55.489 55.489 56.051 -0.562 RESID 421 (E): CB 31.745 31.745 30.609 1.136 RESID 421 (E): H 7.531 7.531 8.146 -0.615 RESID 422 (S): N 120.216 120.216 116.432 3.784 RESID 422 (S): HA 3.321 3.321 4.539 -1.218 RESID 422 (S): C 174.399 174.399 175.176 -0.777 RESID 422 (S): CA 57.971 57.971 59.270 -1.299 RESID 422 (S): CB 61.833 61.833 64.065 -2.232 RESID 422 (S): H 9.304 9.304 8.523 0.781 RESID 423 (H): N 118.768 118.768 122.173 -3.405 RESID 423 (H): HA 4.825 4.825 4.696 0.129 RESID 423 (H): CA 55.067 55.067 55.642 -0.575 RESID 423 (H): CB 32.920 32.920 31.210 1.710 RESID 423 (H): H 8.196 8.196 9.019 -0.823 RESID 424 (H): CA 57.006 57.006 55.956 1.050 RESID 424 (H): CB 32.071 32.071 32.146 -0.075 RESID 425 (G): N 109.164 109.164 112.039 -2.875 RESID 425 (G): CA 45.859 45.859 45.258 0.601 RESID 425 (G): H 8.445 8.445 8.009 0.436 RESID 426 (G): N 108.287 108.287 108.574 -0.287 RESID 426 (G): CA 44.023 44.023 44.031 -0.008 RESID 426 (G): H 8.280 8.280 7.811 0.469 RESID 427 (S): N 117.704 117.704 116.059 1.645 RESID 427 (S): HA 4.524 4.524 4.595 -0.071 RESID 427 (S): CA 56.885 56.885 56.066 0.819 RESID 427 (S): CB 62.560 62.560 63.664 -1.104 RESID 427 (S): H 8.323 8.323 8.441 -0.118 RESID 428 (P): HA 4.176 4.176 4.484 -0.308 RESID 428 (P): CA 62.935 62.935 62.402 0.533 RESID 428 (P): CB 31.980 31.980 32.329 -0.349 RESID 429 (I): N 122.475 122.475 119.129 3.346 RESID 429 (I): HA 3.589 3.589 3.917 -0.328 RESID 429 (I): CA 58.257 58.257 60.402 -2.145 RESID 429 (I): CB 36.834 36.834 37.660 -0.826 RESID 429 (I): H 7.971 7.971 8.057 -0.086 RESID 430 (H): N 127.083 127.083 123.440 3.643 RESID 430 (H): HA 4.561 4.561 4.389 0.172 RESID 430 (H): C 174.520 174.520 174.378 0.142 RESID 430 (H): CA 54.317 54.317 55.096 -0.779 RESID 430 (H): CB 27.572 27.572 27.541 0.031 RESID 430 (H): H 8.331 8.331 8.493 -0.162 RESID 431 (W): N 121.510 121.510 122.778 -1.268 RESID 431 (W): HA 4.429 4.429 4.532 -0.103 RESID 431 (W): C 176.822 176.822 176.805 0.017 RESID 431 (W): CA 56.409 56.409 56.484 -0.075 RESID 431 (W): CB 31.328 31.328 29.951 1.377 RESID 431 (W): H 7.281 7.281 7.542 -0.261 RESID 432 (V): N 125.558 125.558 123.990 1.568 RESID 432 (V): HA 3.986 3.986 4.115 -0.129 RESID 432 (V): C 176.994 176.994 175.132 1.862 RESID 432 (V): CA 63.019 63.019 62.148 0.871 RESID 432 (V): CB 31.058 31.058 31.665 -0.607 RESID 432 (V): H 10.111 10.111 8.694 1.417 RESID 433 (L): N 131.040 131.040 129.380 1.660 RESID 433 (L): HA 4.454 4.454 4.440 0.014 RESID 433 (L): CA 52.182 52.182 53.292 -1.110 RESID 433 (L): CB 41.421 41.421 40.939 0.482 RESID 433 (L): H 8.648 8.648 8.143 0.505 RESID 434 (P): HA 4.465 4.465 4.510 -0.045 RESID 434 (P): C 175.318 175.318 176.495 -1.177 RESID 434 (P): CA 61.780 61.780 62.201 -0.421 RESID 434 (P): CB 32.495 32.495 32.189 0.306 RESID 435 (A): N 124.253 124.253 124.008 0.245 RESID 435 (A): HA 4.101 4.101 4.181 -0.080 RESID 435 (A): CA 53.801 53.801 53.370 0.431 RESID 435 (A): CB 17.937 17.937 19.118 -1.181 RESID 435 (A): H 8.430 8.430 8.541 -0.111 RESID 436 (G): N 110.835 110.835 109.190 1.645 RESID 436 (G): C 173.989 173.989 174.828 -0.839 RESID 436 (G): CA 45.132 45.132 45.096 0.036 RESID 436 (G): H 8.651 8.651 8.549 0.102 RESID 437 (M): N 120.075 120.075 118.883 1.192 RESID 437 (M): HA 4.631 4.631 4.678 -0.047 RESID 437 (M): C 174.776 174.776 174.809 -0.033 RESID 437 (M): CA 55.293 55.293 55.697 -0.404 RESID 437 (M): CB 34.209 34.209 34.145 0.064 RESID 437 (M): H 7.912 7.912 7.668 0.244 RESID 438 (S): N 116.658 116.658 116.802 -0.144 RESID 438 (S): HA 4.639 4.639 4.667 -0.028 RESID 438 (S): CA 56.132 56.132 56.673 -0.541 RESID 438 (S): CB 65.401 65.401 65.629 -0.228 RESID 438 (S): H 7.761 7.761 8.320 -0.559 RESID 439 (A): N 124.466 124.466 127.543 -3.077 RESID 439 (A): HA 3.895 3.895 4.202 -0.307 RESID 439 (A): CA 54.959 54.959 53.903 1.056 RESID 439 (A): CB 17.885 17.885 18.680 -0.795 RESID 439 (A): H 8.866 8.866 8.873 -0.007 RESID 440 (K): HA 4.090 4.090 4.136 -0.046 RESID 440 (K): C 178.368 178.368 177.656 0.712 RESID 440 (K): CA 57.505 57.505 57.764 -0.259 RESID 440 (K): CB 31.982 31.982 31.862 0.120 RESID 441 (M): N 118.750 118.750 115.819 2.931 RESID 441 (M): HA 4.027 4.027 4.340 -0.313 RESID 441 (M): C 174.546 174.546 176.304 -1.758 RESID 441 (M): CA 57.821 57.821 56.364 1.457 RESID 441 (M): CB 32.662 32.662 33.129 -0.467 RESID 441 (M): H 7.576 7.576 7.463 0.113 RESID 442 (L): N 115.410 115.410 117.728 -2.318 RESID 442 (L): HA 4.370 4.370 4.493 -0.123 RESID 442 (L): C 176.962 176.962 178.041 -1.079 RESID 442 (L): CA 52.652 52.652 53.885 -1.233 RESID 442 (L): CB 41.981 41.981 43.129 -1.148 RESID 442 (L): H 6.724 6.724 7.414 -0.690 RESID 443 (G): N 105.176 105.176 104.261 0.915 RESID 443 (G): C 174.610 174.610 175.297 -0.687 RESID 443 (G): CA 46.079 46.079 45.100 0.979 RESID 443 (G): H 7.438 7.438 8.613 -1.175 RESID 444 (G): N 109.055 109.055 109.203 -0.148 RESID 444 (G): CA 44.137 44.137 43.827 0.310 RESID 444 (G): H 8.304 8.304 7.751 0.553 RESID 445 (V): N 125.230 125.230 123.499 1.731 RESID 445 (V): HA 4.364 4.364 4.091 0.273 RESID 445 (V): C 176.063 176.063 175.476 0.587 RESID 445 (V): CA 62.295 62.295 63.036 -0.741 RESID 445 (V): CB 33.835 33.835 31.314 2.521 RESID 445 (V): H 8.420 8.420 8.278 0.142 RESID 446 (F): N 128.288 128.288 124.214 4.074 RESID 446 (F): HA 4.186 4.186 5.052 -0.866 RESID 446 (F): C 175.552 175.552 174.767 0.785 RESID 446 (F): CA 57.493 57.493 54.302 3.191 RESID 446 (F): CB 40.854 40.854 41.415 -0.561 RESID 446 (F): H 9.746 9.746 8.502 1.244 RESID 447 (K): N 121.242 121.242 121.621 -0.379 RESID 447 (K): HA 4.824 4.824 4.718 0.106 RESID 447 (K): C 175.923 175.923 176.744 -0.821 RESID 447 (K): CA 55.854 55.854 56.668 -0.814 RESID 447 (K): CB 32.844 32.844 33.026 -0.182 RESID 447 (K): H 7.908 7.908 9.041 -1.133 RESID 448 (I): N 115.630 115.630 117.833 -2.203 RESID 448 (I): HA 4.969 4.969 5.238 -0.269 RESID 448 (I): C 173.097 173.097 174.550 -1.453 RESID 448 (I): CA 58.813 58.813 58.880 -0.067 RESID 448 (I): CB 41.425 41.425 42.502 -1.077 RESID 448 (I): H 7.946 7.946 8.741 -0.795 RESID 449 (D): N 121.577 121.577 124.690 -3.113 RESID 449 (D): HA 4.996 4.996 5.019 -0.023 RESID 449 (D): C 176.268 176.268 174.979 1.289 RESID 449 (D): CA 51.643 51.643 52.810 -1.167 RESID 449 (D): CB 42.446 42.446 41.956 0.490 RESID 449 (D): H 8.754 8.754 8.743 0.011 RESID 450 (W): N 125.397 125.397 124.870 0.527 RESID 450 (W): HA 3.676 3.676 4.491 -0.815 RESID 450 (W): CA 60.033 60.033 57.769 2.264 RESID 450 (W): CB 28.325 28.325 28.809 -0.484 RESID 450 (W): H 8.797 8.797 8.676 0.121 RESID 451 (I): N 124.531 124.531 124.813 -0.282 RESID 451 (I): HA 4.010 4.010 3.845 0.165 RESID 451 (I): C 175.318 175.318 175.990 -0.672 RESID 451 (I): CA 60.491 60.491 61.541 -1.050 RESID 451 (I): CB 37.701 37.701 37.410 0.291 RESID 451 (I): H 8.273 8.273 7.779 0.494 RESID 452 (C): N 117.664 117.664 116.179 1.485 RESID 452 (C): HA 4.628 4.628 4.532 0.096 RESID 452 (C): C 174.202 174.202 173.395 0.807 RESID 452 (C): CA 57.840 57.840 57.533 0.307 RESID 452 (C): CB 29.961 29.961 30.824 -0.863 RESID 452 (C): H 7.285 7.285 7.124 0.161 RESID 453 (R): N 128.982 128.982 123.388 5.594 RESID 453 (R): HA 4.416 4.416 4.262 0.154 RESID 453 (R): C 174.678 174.678 176.137 -1.459 RESID 453 (R): CA 55.640 55.640 55.680 -0.040 RESID 453 (R): CB 30.220 30.220 29.999 0.221 RESID 453 (R): H 10.215 10.215 8.628 1.587 RESID 454 (R): N 120.916 120.916 120.706 0.210 RESID 454 (R): HA 4.356 4.356 4.434 -0.078 RESID 454 (R): C 173.386 173.386 175.287 -1.901 RESID 454 (R): CA 54.518 54.518 55.051 -0.533 RESID 454 (R): CB 31.606 31.606 30.935 0.671 RESID 454 (R): H 7.945 7.945 7.443 0.502 RESID 455 (E): N 112.822 112.822 121.240 -8.418 RESID 455 (E): HA 4.868 4.868 4.826 0.042 RESID 455 (E): C 176.634 176.634 175.455 1.179 RESID 455 (E): CA 54.720 54.720 55.831 -1.111 RESID 455 (E): CB 32.356 32.356 31.106 1.250 RESID 455 (E): H 7.671 7.671 8.559 -0.888 RESID 456 (L): N 119.458 119.458 121.131 -1.673 RESID 456 (L): HA 4.853 4.853 4.883 -0.030 RESID 456 (L): CA 51.287 51.287 51.820 -0.533 RESID 456 (L): CB 46.628 46.628 44.952 1.676 RESID 456 (L): H 8.453 8.453 8.996 -0.543 RESID 457 (P): HA 4.530 4.530 4.397 0.133 RESID 457 (P): CA 62.479 62.479 62.283 0.196 RESID 457 (P): CB 32.473 32.473 32.330 0.143 RESID 458 (F): N 120.576 120.576 120.542 0.034 RESID 458 (F): CA 55.691 55.691 59.859 -4.168 RESID 458 (F): CB 36.917 36.917 38.025 -1.108 RESID 458 (F): H 8.320 8.320 8.180 0.140 RESID 459 (T): HA 4.079 4.079 4.102 -0.023 RESID 459 (T): C 177.026 177.026 176.795 0.231 RESID 459 (T): CA 64.501 64.501 64.908 -0.407 RESID 459 (T): CB 67.918 67.918 68.561 -0.643 RESID 460 (K): N 118.182 118.182 119.665 -1.483 RESID 460 (K): HA 4.454 4.454 4.395 0.059 RESID 460 (K): C 176.118 176.118 177.367 -1.249 RESID 460 (K): CA 56.535 56.535 57.122 -0.587 RESID 460 (K): CB 32.646 32.646 32.426 0.220 RESID 460 (K): H 7.579 7.579 7.829 -0.250 RESID 461 (S): N 110.236 110.236 112.492 -2.256 RESID 461 (S): HA 4.188 4.188 4.425 -0.237 RESID 461 (S): C 175.657 175.657 174.781 0.876 RESID 461 (S): CA 57.480 57.480 57.541 -0.061 RESID 461 (S): CB 65.325 65.325 63.682 1.643 RESID 461 (S): H 7.909 7.909 7.634 0.275 RESID 462 (A): N 125.683 125.683 126.178 -0.495 RESID 462 (A): HA 4.195 4.195 4.018 0.177 RESID 462 (A): C 176.529 176.529 177.811 -1.282 RESID 462 (A): CA 55.042 55.042 54.643 0.399 RESID 462 (A): CB 19.050 19.050 18.692 0.358 RESID 462 (A): H 7.239 7.239 7.309 -0.070 RESID 463 (H): N 113.243 113.243 113.304 -0.061 RESID 463 (H): HA 4.528 4.528 4.492 0.036 RESID 463 (H): C 175.092 175.092 175.352 -0.260 RESID 463 (H): CA 56.056 56.056 56.158 -0.102 RESID 463 (H): CB 29.834 29.834 29.140 0.694 RESID 463 (H): H 8.861 8.861 8.372 0.489 RESID 464 (L): N 122.985 122.985 121.300 1.685 RESID 464 (L): HA 4.412 4.412 4.412 -0.000 RESID 464 (L): C 175.610 175.610 175.722 -0.112 RESID 464 (L): CA 53.847 53.847 54.342 -0.495 RESID 464 (L): CB 42.179 42.179 42.891 -0.712 RESID 464 (L): H 7.357 7.357 7.190 0.167 RESID 465 (T): N 114.363 114.363 110.123 4.240 RESID 465 (T): HA 4.320 4.320 4.656 -0.336 RESID 465 (T): C 172.534 172.534 173.385 -0.851 RESID 465 (T): CA 58.703 58.703 60.538 -1.835 RESID 465 (T): CB 70.248 70.248 71.992 -1.744 RESID 465 (T): H 8.111 8.111 7.983 0.128 RESID 466 (N): N 116.730 116.730 118.758 -2.028 RESID 466 (N): HA 5.118 5.118 5.005 0.113 RESID 466 (N): CA 48.289 48.289 50.431 -2.143 RESID 466 (N): CB 40.163 40.163 38.630 1.534 RESID 466 (N): H 8.156 8.156 8.340 -0.184 RESID 467 (P): HA 3.151 3.151 3.409 -0.258 RESID 467 (P): C 175.904 175.904 176.013 -0.109 RESID 467 (P): CA 63.989 63.989 63.243 0.746 RESID 467 (P): CB 32.526 32.526 31.804 0.722 RESID 468 (W): N 114.797 114.797 117.029 -2.232 RESID 468 (W): HA 5.066 5.066 4.526 0.540 RESID 468 (W): C 174.991 174.991 175.464 -0.473 RESID 468 (W): CA 54.548 54.548 56.116 -1.568 RESID 468 (W): CB 27.724 27.724 27.431 0.293 RESID 468 (W): H 7.018 7.018 7.955 -0.937 RESID 469 (N): N 119.414 119.414 117.008 2.406 RESID 469 (N): HA 5.193 5.193 4.776 0.417 RESID 469 (N): C 174.466 174.466 175.286 -0.820 RESID 469 (N): CA 51.313 51.313 52.524 -1.211 RESID 469 (N): CB 37.523 37.523 39.420 -1.897 RESID 469 (N): H 7.746 7.746 7.247 0.499 RESID 470 (E): N 113.846 113.846 119.638 -5.792 RESID 470 (E): HA 3.829 3.829 4.331 -0.502 RESID 470 (E): C 174.775 174.775 175.862 -1.087 RESID 470 (E): CA 57.245 57.245 56.471 0.774 RESID 470 (E): CB 27.522 27.522 28.242 -0.720 RESID 470 (E): H 8.640 8.640 8.674 -0.034 RESID 471 (H): N 108.193 108.193 112.384 -4.191 RESID 471 (H): HA 3.229 3.229 4.285 -1.056 RESID 471 (H): C 174.348 174.348 174.627 -0.279 RESID 471 (H): CA 58.844 58.844 57.583 1.261 RESID 471 (H): CB 27.130 27.130 27.590 -0.460 RESID 471 (H): H 7.338 7.338 7.368 -0.030 RESID 472 (K): N 118.919 118.919 119.095 -0.176 RESID 472 (K): HA 4.452 4.452 4.492 -0.040 RESID 472 (K): CA 55.697 55.697 54.849 0.848 RESID 472 (K): CB 31.936 31.936 32.560 -0.624 RESID 472 (K): H 7.445 7.445 7.977 -0.532 RESID 473 (P): HA 4.478 4.478 4.405 0.073 RESID 473 (P): CA 63.510 63.510 63.146 0.364 RESID 473 (P): CB 32.465 32.465 32.078 0.387 RESID 474 (V): N 123.919 123.919 116.029 7.890 RESID 474 (V): HA 3.903 3.903 3.961 -0.058 RESID 474 (V): C 172.270 172.270 176.218 -3.948 RESID 474 (V): CA 63.669 63.669 64.593 -0.924 RESID 474 (V): CB 32.444 32.444 31.683 0.761 RESID 474 (V): H 8.191 8.191 8.052 0.139 RESID 475 (K): N 113.288 113.288 117.250 -3.962 RESID 475 (K): HA 3.473 3.473 3.493 -0.020 RESID 475 (K): C 175.108 175.108 176.412 -1.304 RESID 475 (K): CA 57.277 57.277 56.704 0.573 RESID 475 (K): CB 28.773 28.773 31.373 -2.600 RESID 475 (K): H 7.177 7.177 7.498 -0.321 RESID 476 (I): N 121.770 121.770 120.159 1.611 RESID 476 (I): HA 3.707 3.707 3.892 -0.185 RESID 476 (I): C 175.026 175.026 175.999 -0.973 RESID 476 (I): CA 61.678 61.678 61.704 -0.026 RESID 476 (I): CB 37.094 37.094 37.898 -0.804 RESID 476 (I): H 8.219 8.219 7.368 0.851 RESID 477 (G): N 113.319 113.319 107.862 5.457 RESID 477 (G): C 172.130 172.130 173.697 -1.567 RESID 477 (G): CA 45.654 45.654 44.399 1.255 RESID 477 (G): H 7.560 7.560 8.284 -0.724 RESID 478 (R): N 123.835 123.835 120.393 3.442 RESID 478 (R): HA 4.394 4.394 4.277 0.117 RESID 478 (R): C 175.161 175.161 176.594 -1.433 RESID 478 (R): CA 54.102 54.102 54.969 -0.867 RESID 478 (R): CB 31.940 31.940 30.929 1.011 RESID 478 (R): H 8.633 8.633 8.559 0.074 RESID 479 (D): N 118.261 118.261 118.452 -0.191 RESID 479 (D): HA 4.117 4.117 4.566 -0.449 RESID 479 (D): C 178.271 178.271 177.497 0.774 RESID 479 (D): CA 56.800 56.800 55.565 1.235 RESID 479 (D): CB 44.009 44.009 41.345 2.664 RESID 479 (D): H 9.024 9.024 8.365 0.659 RESID 480 (G): N 118.424 118.424 114.225 4.199 RESID 480 (G): C 173.823 173.823 174.256 -0.433 RESID 480 (G): CA 45.333 45.333 45.450 -0.117 RESID 480 (G): H 9.769 9.769 8.763 1.006 RESID 481 (Q): N 122.776 122.776 120.580 2.196 RESID 481 (Q): HA 3.951 3.951 4.356 -0.405 RESID 481 (Q): C 174.972 174.972 175.546 -0.574 RESID 481 (Q): CA 56.047 56.047 55.529 0.518 RESID 481 (Q): CB 29.422 29.422 29.770 -0.348 RESID 481 (Q): H 8.226 8.226 7.585 0.641 RESID 482 (E): N 130.376 130.376 126.317 4.059 RESID 482 (E): HA 4.449 4.449 4.065 0.384 RESID 482 (E): C 177.101 177.101 175.797 1.304 RESID 482 (E): CA 56.839 56.839 55.485 1.354 RESID 482 (E): H 9.098 9.098 8.609 0.489 RESID 483 (I): N 126.412 126.412 126.738 -0.326 RESID 483 (I): HA 3.918 3.918 4.134 -0.216 RESID 483 (I): C 173.089 173.089 174.992 -1.903 RESID 483 (I): CA 60.178 60.178 60.149 0.029 RESID 483 (I): CB 39.723 39.723 40.017 -0.294 RESID 483 (I): H 8.444 8.444 8.497 -0.053 RESID 484 (E): N 129.557 129.557 124.306 5.251 RESID 484 (E): HA 1.320 1.320 2.000 -0.680 RESID 484 (E): C 173.486 173.486 177.443 -3.957 RESID 484 (E): CA 57.090 57.090 55.435 1.655 RESID 484 (E): CB 29.351 29.351 30.549 -1.198 RESID 484 (E): H 6.121 6.121 8.081 -1.960 RESID 485 (L): N 123.598 123.598 125.564 -1.966 RESID 485 (L): HA 3.889 3.889 4.261 -0.372 RESID 485 (L): C 178.027 178.027 178.108 -0.081 RESID 485 (L): CA 59.850 59.850 58.735 1.115 RESID 485 (L): CB 43.257 43.257 41.441 1.815 RESID 485 (L): H 5.797 5.797 8.200 -2.403 RESID 486 (E): N 123.325 123.325 117.518 5.807 RESID 486 (E): HA 3.879 3.879 4.032 -0.153 RESID 486 (E): C 178.236 178.236 178.863 -0.627 RESID 486 (E): CA 59.841 59.841 58.800 1.041 RESID 486 (E): CB 28.316 28.316 28.435 -0.119 RESID 486 (E): H 8.935 8.935 8.858 0.077 RESID 487 (C): N 121.625 121.625 119.800 1.825 RESID 487 (C): HA 3.757 3.757 3.931 -0.174 RESID 487 (C): C 175.782 175.782 176.638 -0.856 RESID 487 (C): CA 61.972 61.972 61.761 0.211 RESID 487 (C): CB 25.537 25.537 27.440 -1.903 RESID 487 (C): H 8.172 8.172 7.810 0.362 RESID 488 (G): N 105.717 105.717 105.704 0.013 RESID 488 (G): C 174.061 174.061 174.641 -0.580 RESID 488 (G): CA 45.594 45.594 46.230 -0.635 RESID 488 (G): H 8.561 8.561 8.015 0.546 RESID 489 (T): N 118.467 118.467 117.708 0.759 RESID 489 (T): HA 3.298 3.298 3.763 -0.465 RESID 489 (T): C 175.097 175.097 176.199 -1.102 RESID 489 (T): CA 67.528 67.528 66.644 0.884 RESID 489 (T): CB 68.747 68.747 68.532 0.215 RESID 489 (T): H 7.586 7.586 6.811 0.775 RESID 490 (Q): N 117.225 117.225 119.609 -2.384 RESID 490 (Q): HA 3.647 3.647 3.977 -0.330 RESID 490 (Q): C 178.779 178.779 178.458 0.321 RESID 490 (Q): CA 58.612 58.612 58.592 0.020 RESID 490 (Q): CB 28.322 28.322 28.190 0.132 RESID 490 (Q): H 7.846 7.846 7.457 0.389 RESID 491 (L): N 120.185 120.185 119.076 1.109 RESID 491 (L): HA 3.643 3.643 3.911 -0.268 RESID 491 (L): C 178.354 178.354 178.636 -0.282 RESID 491 (L): CA 57.801 57.801 57.504 0.297 RESID 491 (L): CB 41.620 41.620 41.171 0.449 RESID 491 (L): H 8.188 8.188 7.282 0.906 RESID 492 (C): N 115.095 115.095 115.554 -0.459 RESID 492 (C): HA 3.681 3.681 3.833 -0.152 RESID 492 (C): C 177.797 177.797 177.108 0.689 RESID 492 (C): CA 64.202 64.202 62.319 1.883 RESID 492 (C): CB 27.535 27.535 26.419 1.116 RESID 492 (C): H 7.647 7.647 7.398 0.249 RESID 493 (L): N 117.907 117.907 116.276 1.631 RESID 493 (L): HA 4.119 4.119 4.283 -0.164 RESID 493 (L): C 177.479 177.479 177.898 -0.419 RESID 493 (L): CA 56.568 56.568 56.235 0.333 RESID 493 (L): CB 41.404 41.404 41.913 -0.509 RESID 493 (L): H 7.649 7.649 7.152 0.497 RESID 494 (L): N 118.457 118.457 115.420 3.037 RESID 494 (L): HA 4.210 4.210 4.498 -0.288 RESID 494 (L): C 178.155 178.155 177.087 1.068 RESID 494 (L): CA 55.649 55.649 54.605 1.044 RESID 494 (L): CB 43.837 43.837 42.210 1.627 RESID 494 (L): H 7.559 7.559 7.241 0.318 RESID 495 (F): N 117.017 117.017 120.604 -3.587 RESID 495 (F): HA 4.249 4.249 4.490 -0.241 RESID 495 (F): CA 58.019 58.019 57.369 0.650 RESID 495 (F): CB 38.803 38.803 38.965 -0.162 RESID 495 (F): H 7.297 7.297 7.596 -0.299 RESID 496 (P): HA 4.790 4.790 4.720 0.070 RESID 496 (P): CA 60.936 60.936 61.512 -0.576 RESID 496 (P): CB 30.646 30.646 31.573 -0.927 RESID 497 (P): HA 4.487 4.487 4.536 -0.049 RESID 497 (P): C 177.429 177.429 177.205 0.224 RESID 497 (P): CA 62.386 62.386 62.471 -0.085 RESID 497 (P): CB 32.199 32.199 32.692 -0.493 RESID 498 (D): N 122.191 122.191 119.273 2.918 RESID 498 (D): HA 4.560 4.560 4.469 0.091 RESID 498 (D): C 176.583 176.583 177.461 -0.878 RESID 498 (D): CA 55.116 55.116 54.464 0.652 RESID 498 (D): CB 42.236 42.236 39.940 2.296 RESID 498 (D): H 8.708 8.708 8.777 -0.069 RESID 499 (E): N 120.236 120.236 119.674 0.562 RESID 499 (E): HA 4.330 4.330 4.173 0.157 RESID 499 (E): C 176.304 176.304 177.905 -1.601 RESID 499 (E): CA 56.341 56.341 58.151 -1.810 RESID 499 (E): CB 30.082 30.082 28.442 1.640 RESID 499 (E): H 8.590 8.590 8.596 -0.006 RESID 500 (S): N 116.795 116.795 114.592 2.203 RESID 500 (S): HA 4.442 4.442 4.414 0.028 RESID 500 (S): C 174.292 174.292 175.792 -1.500 RESID 500 (S): CA 58.382 58.382 58.651 -0.269 RESID 500 (S): CB 63.744 63.744 62.908 0.835 RESID 500 (S): H 8.297 8.297 7.811 0.486 RESID 501 (I): N 121.975 121.975 121.802 0.173 RESID 501 (I): HA 4.231 4.231 3.853 0.378 RESID 501 (I): C 175.043 175.043 175.741 -0.698 RESID 501 (I): CA 60.977 60.977 62.858 -1.881 RESID 501 (I): CB 38.957 38.957 38.297 0.660 RESID 501 (I): H 8.053 8.053 7.553 0.500 N HA C CA CB H RESID 350 (K): ----- -0.019 ----- 0.354 0.277 ----- RESID 351 (L): -1.170 -0.090 -0.335 -0.043 0.329 0.221 RESID 352 (K): -2.471 -0.223 0.360 1.159 0.322 0.290 RESID 353 (S): -1.538 0.031 0.249 -0.045 0.247 0.277 RESID 354 (V): 0.723 0.074 -0.851 -1.724 0.168 -0.128 RESID 355 (L): -1.612 -0.282 -0.731 -1.972 0.971 0.180 RESID 356 (Q): 4.122 -0.248 -1.200 -0.375 -0.378 -0.591 RESID 357 (D): 4.406 -0.513 -1.008 1.110 -3.159 1.207 RESID 358 (A): -4.011 0.062 1.437 -0.346 0.386 -1.146 RESID 359 (R): -4.565 0.023 -1.027 -0.931 1.606 -0.550 RESID 360 (F): -1.593 -0.124 -0.321 -0.363 1.983 0.793 RESID 361 (F): -0.784 -0.334 -1.086 -0.046 -0.648 -0.347 RESID 362 (L): -0.176 -0.081 -0.840 -0.752 1.349 -0.155 RESID 363 (I): 1.197 -0.682 -0.267 -2.166 -1.932 -0.162 RESID 364 (K): -1.098 0.091 -2.017 -3.298 -5.323 0.229 RESID 365 (S): -8.713 -1.036 3.140 -3.981 -0.776 -1.978 RESID 366 (N): 6.063 0.106 ----- 0.398 -0.894 1.080 RESID 367 (N): -2.254 0.338 ----- -0.081 0.378 0.420 RESID 368 (H): ----- -0.192 1.850 0.187 1.376 ----- RESID 369 (E): 4.129 -0.123 1.340 1.826 -0.092 1.184 RESID 370 (N): 0.118 0.326 1.071 -0.856 -1.396 1.214 RESID 371 (V): 1.547 0.117 -0.166 0.298 -0.176 -0.638 RESID 372 (S): 1.501 -0.072 0.753 0.554 -1.075 0.317 RESID 373 (L): 2.656 0.081 0.828 1.180 0.180 0.044 RESID 374 (A): 2.153 0.257 3.703 0.937 1.809 0.624 RESID 375 (K): 3.079 -0.457 -0.903 1.048 1.396 0.612 RESID 376 (A): 0.514 0.095 1.298 -0.014 0.878 0.034 RESID 377 (K): -1.867 0.025 0.075 0.576 0.694 1.116 RESID 378 (G): 1.834 ----- 1.624 1.828 ----- 0.011 RESID 379 (V): -2.391 0.256 0.294 -1.810 2.098 -0.606 RESID 380 (W): -6.172 0.305 -0.087 -0.048 1.230 0.189 RESID 381 (S): 6.180 ----- -2.614 1.945 2.311 -1.413 RESID 382 (T): 4.322 0.566 ----- -2.388 -0.421 1.182 RESID 383 (L): 1.665 0.006 ----- -0.602 -0.581 -0.803 RESID 384 (P): ----- 0.166 0.803 1.743 0.726 ----- RESID 385 (V): -1.371 -0.164 0.954 1.660 -0.263 0.214 RESID 386 (N): 0.161 -0.009 -0.867 -1.225 -0.445 -0.640 RESID 387 (E): 5.379 -0.251 -0.407 -0.436 0.256 0.517 RESID 388 (K): -3.222 0.203 0.471 -0.389 0.054 -0.126 RESID 389 (K): -1.061 -0.015 0.193 0.241 0.278 -0.267 RESID 390 (L): 1.284 0.055 -0.048 0.519 0.109 0.477 RESID 391 (N): 0.423 0.303 0.269 0.758 -0.447 0.515 RESID 392 (L): -1.346 -0.069 ----- 0.299 -0.110 -0.746 RESID 393 (A): 0.922 -0.188 -0.409 0.711 -0.214 0.261 RESID 394 (F): 0.087 -0.165 0.955 0.449 -0.289 1.321 RESID 395 (R): -2.725 0.082 -0.438 -0.015 0.562 -0.379 RESID 396 (S): -1.689 0.172 -1.230 -0.614 0.806 -0.099 RESID 397 (A): 1.122 0.084 0.944 0.292 -0.033 0.546 RESID 398 (R): 1.818 -0.083 1.525 -0.212 -0.521 0.060 RESID 399 (S): 0.302 -0.012 -0.472 -1.266 -0.513 -0.771 RESID 400 (V): 4.567 -0.399 -1.122 -0.278 -1.770 0.279 RESID 401 (I): 2.656 ----- -0.887 -1.579 -2.470 0.075 RESID 402 (L): -0.816 0.041 ----- -1.540 0.366 -0.038 RESID 403 (I): 1.623 -0.151 -0.733 0.480 0.309 -0.178 RESID 404 (F): -3.288 ----- 2.481 0.541 2.128 -0.825 RESID 405 (S): -0.508 0.506 1.543 -1.363 -3.167 0.671 RESID 406 (V): 11.285 -0.867 0.812 2.166 -1.734 1.470 RESID 407 (R): 5.118 0.220 -3.472 -2.219 1.644 0.776 RESID 408 (E): 3.491 -0.177 -0.412 1.813 -1.823 -0.009 RESID 409 (S): -0.286 -0.134 0.866 1.056 0.802 0.791 RESID 410 (G): 1.891 ----- 0.257 0.390 ----- 1.296 RESID 411 (K): -0.337 0.690 0.409 -0.239 3.251 -0.271 RESID 412 (F): -4.799 0.526 0.659 -1.129 3.141 0.532 RESID 413 (Q): -1.767 -0.143 -2.655 2.449 -1.403 -0.595 RESID 414 (G): -3.014 ----- 0.305 -1.148 ----- -0.541 RESID 415 (F): -3.452 0.029 0.649 1.575 0.074 1.504 RESID 416 (A): 3.187 -0.076 -1.375 -0.626 2.150 0.252 RESID 417 (R): -1.108 0.183 0.419 -0.937 0.604 0.258 RESID 418 (L): 0.739 0.045 1.092 0.517 2.318 0.369 RESID 419 (S): -1.372 0.482 -0.893 -2.073 0.960 0.233 RESID 420 (S): 3.661 -0.132 -1.770 0.799 2.708 0.185 RESID 421 (E): -6.845 0.178 1.226 -0.562 1.136 -0.615 RESID 422 (S): 3.784 -1.218 -0.777 -1.299 -2.232 0.781 RESID 423 (H): -3.405 0.129 ----- -0.575 1.710 -0.823 RESID 424 (H): ----- ----- ----- 1.050 -0.075 ----- RESID 425 (G): -2.875 ----- ----- 0.601 ----- 0.436 RESID 426 (G): -0.287 ----- ----- -0.008 ----- 0.469 RESID 427 (S): 1.645 -0.071 ----- 0.819 -1.104 -0.118 RESID 428 (P): ----- -0.308 ----- 0.533 -0.349 ----- RESID 429 (I): 3.346 -0.328 ----- -2.145 -0.826 -0.086 RESID 430 (H): 3.643 0.172 0.142 -0.779 0.031 -0.162 RESID 431 (W): -1.268 -0.103 0.017 -0.075 1.377 -0.261 RESID 432 (V): 1.568 -0.129 1.862 0.871 -0.607 1.417 RESID 433 (L): 1.660 0.014 ----- -1.110 0.482 0.505 RESID 434 (P): ----- -0.045 -1.177 -0.421 0.306 ----- RESID 435 (A): 0.245 -0.080 ----- 0.431 -1.181 -0.111 RESID 436 (G): 1.645 ----- -0.839 0.036 ----- 0.102 RESID 437 (M): 1.192 -0.047 -0.033 -0.404 0.064 0.244 RESID 438 (S): -0.144 -0.028 ----- -0.541 -0.228 -0.559 RESID 439 (A): -3.077 -0.307 ----- 1.056 -0.795 -0.007 RESID 440 (K): ----- -0.046 0.712 -0.259 0.120 ----- RESID 441 (M): 2.931 -0.313 -1.758 1.457 -0.467 0.113 RESID 442 (L): -2.318 -0.123 -1.079 -1.233 -1.148 -0.690 RESID 443 (G): 0.915 ----- -0.687 0.979 ----- -1.175 RESID 444 (G): -0.148 ----- ----- 0.310 ----- 0.553 RESID 445 (V): 1.731 0.273 0.587 -0.741 2.521 0.142 RESID 446 (F): 4.074 -0.866 0.785 3.191 -0.561 1.244 RESID 447 (K): -0.379 0.106 -0.821 -0.814 -0.182 -1.133 RESID 448 (I): -2.203 -0.269 -1.453 -0.067 -1.077 -0.795 RESID 449 (D): -3.113 -0.023 1.289 -1.167 0.490 0.011 RESID 450 (W): 0.527 -0.815 ----- 2.264 -0.484 0.121 RESID 451 (I): -0.282 0.165 -0.672 -1.050 0.291 0.494 RESID 452 (C): 1.485 0.096 0.807 0.307 -0.863 0.161 RESID 453 (R): 5.594 0.154 -1.459 -0.040 0.221 1.587 RESID 454 (R): 0.210 -0.078 -1.901 -0.533 0.671 0.502 RESID 455 (E): -8.418 0.042 1.179 -1.111 1.250 -0.888 RESID 456 (L): -1.673 -0.030 ----- -0.533 1.676 -0.543 RESID 457 (P): ----- 0.133 ----- 0.196 0.143 ----- RESID 458 (F): 0.034 ----- ----- -4.168 -1.108 0.140 RESID 459 (T): ----- -0.023 0.231 -0.407 -0.643 ----- RESID 460 (K): -1.483 0.059 -1.249 -0.587 0.220 -0.250 RESID 461 (S): -2.256 -0.237 0.876 -0.061 1.643 0.275 RESID 462 (A): -0.495 0.177 -1.282 0.399 0.358 -0.070 RESID 463 (H): -0.061 0.036 -0.260 -0.102 0.694 0.489 RESID 464 (L): 1.685 -0.000 -0.112 -0.495 -0.712 0.167 RESID 465 (T): 4.240 -0.336 -0.851 -1.835 -1.744 0.128 RESID 466 (N): -2.028 0.113 ----- -2.143 1.534 -0.184 RESID 467 (P): ----- -0.258 -0.109 0.746 0.722 ----- RESID 468 (W): -2.232 0.540 -0.473 -1.568 0.293 -0.937 RESID 469 (N): 2.406 0.417 -0.820 -1.211 -1.897 0.499 RESID 470 (E): -5.792 -0.502 -1.087 0.774 -0.720 -0.034 RESID 471 (H): -4.191 -1.056 -0.279 1.261 -0.460 -0.030 RESID 472 (K): -0.176 -0.040 ----- 0.848 -0.624 -0.532 RESID 473 (P): ----- 0.073 ----- 0.364 0.387 ----- RESID 474 (V): 7.890 -0.058 -3.948 -0.924 0.761 0.139 RESID 475 (K): -3.962 -0.020 -1.304 0.573 -2.600 -0.321 RESID 476 (I): 1.611 -0.185 -0.973 -0.026 -0.804 0.851 RESID 477 (G): 5.457 ----- -1.567 1.255 ----- -0.724 RESID 478 (R): 3.442 0.117 -1.433 -0.867 1.011 0.074 RESID 479 (D): -0.191 -0.449 0.774 1.235 2.664 0.659 RESID 480 (G): 4.199 ----- -0.433 -0.117 ----- 1.006 RESID 481 (Q): 2.196 -0.405 -0.574 0.518 -0.348 0.641 RESID 482 (E): 4.059 0.384 1.304 1.354 ----- 0.489 RESID 483 (I): -0.326 -0.216 -1.903 0.029 -0.294 -0.053 RESID 484 (E): 5.251 -0.680 -3.957 1.655 -1.198 -1.960 RESID 485 (L): -1.966 -0.372 -0.081 1.115 1.815 -2.403 RESID 486 (E): 5.807 -0.153 -0.627 1.041 -0.119 0.077 RESID 487 (C): 1.825 -0.174 -0.856 0.211 -1.903 0.362 RESID 488 (G): 0.013 ----- -0.580 -0.635 ----- 0.546 RESID 489 (T): 0.759 -0.465 -1.102 0.884 0.215 0.775 RESID 490 (Q): -2.384 -0.330 0.321 0.020 0.132 0.389 RESID 491 (L): 1.109 -0.268 -0.282 0.297 0.449 0.906 RESID 492 (C): -0.459 -0.152 0.689 1.883 1.116 0.249 RESID 493 (L): 1.631 -0.164 -0.419 0.333 -0.509 0.497 RESID 494 (L): 3.037 -0.288 1.068 1.044 1.627 0.318 RESID 495 (F): -3.587 -0.241 ----- 0.650 -0.162 -0.299 RESID 496 (P): ----- 0.070 ----- -0.576 -0.927 ----- RESID 497 (P): ----- -0.049 0.224 -0.085 -0.493 ----- RESID 498 (D): 2.918 0.091 -0.878 0.652 2.296 -0.069 RESID 499 (E): 0.562 0.157 -1.601 -1.810 1.640 -0.006 RESID 500 (S): 2.203 0.028 -1.500 -0.269 0.835 0.486 RESID 501 (I): 0.173 0.378 -0.698 -1.881 0.660 0.500 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 139 Average Difference: -0.389 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 157 Average Difference: 0.085 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.254 ppm Count: 124 Average Difference: 0.216 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 153 Average Difference: 0.060 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 141 Average Difference: -0.119 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 139 Average Difference: -0.097 +/- 0.689 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.309 -0.024 RESID 348 (T): CA 62.540 62.540 63.771 -1.231 RESID 348 (T): CB 69.602 69.602 68.564 1.038 RESID 350 (K): HA 4.170 4.170 4.438 -0.268 RESID 350 (K): CA 58.474 58.474 56.819 1.655 RESID 350 (K): CB 32.279 32.279 33.339 -1.060 RESID 351 (L): N 120.213 120.213 122.876 -2.663 RESID 351 (L): HA 4.100 4.100 4.188 -0.088 RESID 351 (L): C 177.903 177.903 177.630 0.273 RESID 351 (L): CA 57.512 57.512 58.053 -0.541 RESID 351 (L): CB 41.589 41.589 41.618 -0.029 RESID 351 (L): H 8.024 8.024 8.030 -0.006 RESID 352 (K): N 116.917 116.917 118.920 -2.003 RESID 352 (K): HA 3.787 3.787 3.977 -0.190 RESID 352 (K): C 179.038 179.038 178.699 0.339 RESID 352 (K): CA 59.975 59.975 58.839 1.136 RESID 352 (K): CB 31.965 31.965 31.650 0.315 RESID 352 (K): H 8.058 8.058 8.035 0.023 RESID 353 (S): N 112.249 112.249 113.450 -1.201 RESID 353 (S): HA 4.260 4.260 4.209 0.051 RESID 353 (S): C 176.897 176.897 176.618 0.279 RESID 353 (S): CA 61.161 61.161 61.157 0.004 RESID 353 (S): CB 63.077 63.077 62.988 0.089 RESID 353 (S): H 7.844 7.844 7.595 0.249 RESID 354 (V): N 119.186 119.186 117.647 1.539 RESID 354 (V): HA 4.017 4.017 3.935 0.082 RESID 354 (V): C 176.094 176.094 176.986 -0.892 RESID 354 (V): CA 63.999 63.999 65.512 -1.513 RESID 354 (V): CB 31.878 31.878 31.774 0.103 RESID 354 (V): H 7.685 7.685 7.823 -0.138 RESID 355 (L): N 115.840 115.840 117.377 -1.537 RESID 355 (L): HA 4.037 4.037 4.328 -0.291 RESID 355 (L): C 177.550 177.550 178.117 -0.567 RESID 355 (L): CA 54.949 54.949 56.703 -1.754 RESID 355 (L): CB 41.746 41.746 40.675 1.071 RESID 355 (L): H 7.422 7.422 7.223 0.199 RESID 356 (Q): N 119.443 119.443 115.451 3.992 RESID 356 (Q): HA 3.962 3.962 4.227 -0.265 RESID 356 (Q): C 175.804 175.804 176.949 -1.145 RESID 356 (Q): CA 57.267 57.267 57.546 -0.279 RESID 356 (Q): CB 28.681 28.681 29.126 -0.445 RESID 356 (Q): H 7.068 7.068 7.698 -0.630 RESID 357 (D): N 121.863 121.863 117.429 4.434 RESID 357 (D): HA 4.309 4.309 4.819 -0.510 RESID 357 (D): C 173.997 173.997 175.197 -1.200 RESID 357 (D): CA 55.237 55.237 54.069 1.168 RESID 357 (D): CB 40.328 40.328 43.445 -3.117 RESID 357 (D): H 9.042 9.042 7.717 1.325 RESID 358 (A): N 119.763 119.763 123.773 -4.010 RESID 358 (A): HA 4.611 4.611 4.500 0.111 RESID 358 (A): C 177.500 177.500 176.136 1.364 RESID 358 (A): CA 51.476 51.476 51.979 -0.503 RESID 358 (A): CB 20.108 20.108 19.794 0.314 RESID 358 (A): H 6.955 6.955 7.908 -0.953 RESID 359 (R): N 114.874 114.874 116.962 -2.088 RESID 359 (R): HA 4.623 4.623 4.673 -0.050 RESID 359 (R): C 174.269 174.269 175.014 -0.745 RESID 359 (R): CA 54.279 54.279 54.792 -0.513 RESID 359 (R): CB 33.639 33.639 33.021 0.618 RESID 359 (R): H 7.749 7.749 8.146 -0.397 RESID 360 (F): N 119.607 119.607 120.821 -1.214 RESID 360 (F): HA 5.268 5.268 5.294 -0.026 RESID 360 (F): C 174.957 174.957 175.145 -0.188 RESID 360 (F): CA 56.423 56.423 56.821 -0.398 RESID 360 (F): CB 43.358 43.358 41.247 2.111 RESID 360 (F): H 8.975 8.975 8.291 0.683 RESID 361 (F): N 119.346 119.346 120.684 -1.338 RESID 361 (F): HA 4.929 4.929 5.215 -0.286 RESID 361 (F): C 173.329 173.329 174.398 -1.069 RESID 361 (F): CA 56.478 56.478 56.490 -0.012 RESID 361 (F): CB 42.471 42.471 42.998 -0.527 RESID 361 (F): H 9.111 9.111 9.429 -0.318 RESID 362 (L): N 125.607 125.607 125.948 -0.341 RESID 362 (L): HA 4.604 4.604 4.632 -0.028 RESID 362 (L): C 174.016 174.016 174.890 -0.874 RESID 362 (L): CA 54.128 54.128 54.767 -0.639 RESID 362 (L): CB 44.265 44.265 42.840 1.425 RESID 362 (L): H 9.005 9.005 9.165 -0.160 RESID 363 (I): N 129.378 129.378 128.668 0.710 RESID 363 (I): HA 4.538 4.538 4.373 0.165 RESID 363 (I): C 175.051 175.051 174.766 0.285 RESID 363 (I): CA 55.741 55.741 59.013 -3.272 RESID 363 (I): CB 37.090 37.090 39.053 -1.962 RESID 363 (I): H 8.980 8.980 8.913 0.067 RESID 364 (K): N 125.419 125.419 124.928 0.491 RESID 364 (K): HA 5.481 5.481 5.560 -0.079 RESID 364 (K): C 173.706 173.706 175.897 -2.191 RESID 364 (K): CA 50.279 50.279 53.275 -2.996 RESID 364 (K): CB 31.234 31.234 36.371 -5.137 RESID 364 (K): H 9.255 9.255 8.516 0.739 RESID 365 (S): N 105.270 105.270 114.151 -8.881 RESID 365 (S): HA 3.830 3.830 4.843 -1.014 RESID 365 (S): C 176.937 176.937 173.745 3.192 RESID 365 (S): CA 53.266 53.266 57.296 -4.030 RESID 365 (S): CB 66.038 66.038 66.721 -0.682 RESID 365 (S): H 6.465 6.465 8.516 -2.051 RESID 366 (N): N 127.222 127.222 120.756 6.466 RESID 366 (N): HA 4.750 4.750 4.710 0.040 RESID 366 (N): CA 54.382 54.382 54.023 0.359 RESID 366 (N): CB 38.115 38.115 38.969 -0.855 RESID 366 (N): H 10.060 10.060 8.976 1.084 RESID 367 (N): N 112.125 112.125 115.008 -2.883 RESID 367 (N): HA 5.078 5.078 4.810 0.268 RESID 367 (N): CA 51.938 51.938 52.029 -0.091 RESID 367 (N): CB 41.274 41.274 40.975 0.299 RESID 367 (N): H 8.180 8.180 7.606 0.574 RESID 368 (H): HA 4.333 4.333 4.484 -0.151 RESID 368 (H): C 178.715 178.715 176.586 2.129 RESID 368 (H): CA 59.472 59.472 59.184 0.288 RESID 368 (H): CB 31.436 31.436 30.116 1.320 RESID 369 (E): N 124.076 124.076 119.422 4.654 RESID 369 (E): HA 4.074 4.074 4.233 -0.159 RESID 369 (E): C 180.139 180.139 179.000 1.139 RESID 369 (E): CA 61.829 61.829 59.607 2.222 RESID 369 (E): CB 28.763 28.763 28.970 -0.207 RESID 369 (E): H 10.248 10.248 9.063 1.185 RESID 370 (N): N 118.192 118.192 118.315 -0.123 RESID 370 (N): HA 5.215 5.215 4.899 0.316 RESID 370 (N): C 178.685 178.685 177.905 0.780 RESID 370 (N): CA 55.950 55.950 56.904 -0.953 RESID 370 (N): CB 37.157 37.157 38.504 -1.347 RESID 370 (N): H 9.055 9.055 7.899 1.156 RESID 371 (V): N 121.762 121.762 120.541 1.221 RESID 371 (V): HA 3.969 3.969 3.722 0.247 RESID 371 (V): C 177.322 177.322 177.415 -0.093 RESID 371 (V): CA 66.705 66.705 66.978 -0.273 RESID 371 (V): CB 30.971 30.971 31.788 -0.817 RESID 371 (V): H 7.195 7.195 7.816 -0.621 RESID 372 (S): N 117.428 117.428 115.714 1.714 RESID 372 (S): HA 4.056 4.056 4.049 0.007 RESID 372 (S): C 177.806 177.806 176.535 1.271 RESID 372 (S): CA 62.119 62.119 61.356 0.763 RESID 372 (S): CB 62.027 62.027 63.154 -1.127 RESID 372 (S): H 8.386 8.386 8.076 0.310 RESID 373 (L): N 125.046 125.046 122.445 2.601 RESID 373 (L): HA 4.207 4.207 4.151 0.056 RESID 373 (L): C 178.848 178.848 178.015 0.833 RESID 373 (L): CA 58.703 58.703 57.580 1.123 RESID 373 (L): CB 42.351 42.351 42.141 0.210 RESID 373 (L): H 8.475 8.475 8.369 0.106 RESID 374 (A): N 123.286 123.286 121.463 1.823 RESID 374 (A): HA 4.816 4.816 4.591 0.225 RESID 374 (A): C 183.318 183.318 179.630 3.688 RESID 374 (A): CA 56.193 56.193 55.333 0.860 RESID 374 (A): CB 21.213 21.213 19.361 1.852 RESID 374 (A): H 8.740 8.740 8.222 0.518 RESID 375 (K): N 120.307 120.307 116.884 3.423 RESID 375 (K): HA 3.166 3.166 3.630 -0.464 RESID 375 (K): C 177.408 177.408 177.904 -0.496 RESID 375 (K): CA 59.449 59.449 58.349 1.100 RESID 375 (K): CB 32.737 32.737 31.376 1.361 RESID 375 (K): H 8.393 8.393 7.701 0.692 RESID 376 (A): N 121.591 121.591 120.942 0.649 RESID 376 (A): HA 4.259 4.259 4.154 0.105 RESID 376 (A): C 180.136 180.136 179.365 0.771 RESID 376 (A): CA 54.240 54.240 54.220 0.020 RESID 376 (A): CB 19.323 19.323 18.644 0.679 RESID 376 (A): H 7.691 7.691 7.535 0.156 RESID 377 (K): N 113.573 113.573 115.786 -2.213 RESID 377 (K): HA 4.497 4.497 4.446 0.051 RESID 377 (K): C 177.469 177.469 177.641 -0.172 RESID 377 (K): CA 55.804 55.804 55.454 0.350 RESID 377 (K): CB 34.569 34.569 33.568 1.002 RESID 377 (K): H 8.661 8.661 7.690 0.971 RESID 378 (G): N 110.593 110.593 108.598 1.995 RESID 378 (G): C 174.883 174.883 173.252 1.631 RESID 378 (G): CA 48.078 48.078 46.131 1.947 RESID 378 (G): H 8.507 8.507 8.515 -0.008 RESID 379 (V): N 109.376 109.376 111.925 -2.549 RESID 379 (V): HA 5.845 5.845 5.577 0.268 RESID 379 (V): C 174.006 174.006 173.712 0.294 RESID 379 (V): CA 57.896 57.896 59.732 -1.836 RESID 379 (V): CB 37.372 37.372 35.337 2.035 RESID 379 (V): H 7.177 7.177 7.795 -0.618 RESID 380 (W): N 114.912 114.912 120.537 -5.625 RESID 380 (W): HA 5.597 5.597 5.269 0.328 RESID 380 (W): C 173.146 173.146 173.253 -0.107 RESID 380 (W): CA 56.650 56.650 56.797 -0.147 RESID 380 (W): CB 34.891 34.891 33.877 1.014 RESID 380 (W): H 8.967 8.967 8.782 0.185 RESID 381 (S): N 121.164 121.164 116.084 5.080 RESID 381 (S): C 169.071 169.071 172.112 -3.041 RESID 381 (S): CA 58.171 58.171 56.895 1.276 RESID 381 (S): CB 67.410 67.410 65.727 1.683 RESID 381 (S): H 5.088 5.088 6.542 -1.454 RESID 382 (T): N 118.263 118.263 115.899 2.364 RESID 382 (T): HA 4.808 4.808 4.222 0.586 RESID 382 (T): CA 58.014 58.014 59.689 -1.675 RESID 382 (T): CB 70.265 70.265 70.544 -0.279 RESID 382 (T): H 9.358 9.358 8.438 0.920 RESID 383 (L): N 122.995 122.995 121.224 1.771 RESID 383 (L): HA 4.646 4.646 4.567 0.079 RESID 383 (L): CA 53.693 53.693 54.258 -0.565 RESID 383 (L): CB 40.472 40.472 41.260 -0.788 RESID 383 (L): H 7.922 7.922 8.613 -0.691 RESID 384 (P): HA 4.412 4.412 4.193 0.219 RESID 384 (P): C 179.424 179.424 178.740 0.684 RESID 384 (P): CA 66.970 66.970 65.663 1.307 RESID 384 (P): CB 32.528 32.528 31.772 0.756 RESID 385 (V): N 117.084 117.084 116.594 0.490 RESID 385 (V): HA 3.764 3.764 3.892 -0.128 RESID 385 (V): C 178.457 178.457 177.088 1.369 RESID 385 (V): CA 66.430 66.430 64.873 1.557 RESID 385 (V): CB 31.373 31.373 31.890 -0.517 RESID 385 (V): H 8.428 8.428 8.076 0.352 RESID 386 (N): N 119.648 119.648 118.478 1.170 RESID 386 (N): HA 4.633 4.633 4.600 0.033 RESID 386 (N): C 176.591 176.591 177.568 -0.977 RESID 386 (N): CA 54.530 54.530 55.497 -0.967 RESID 386 (N): CB 37.895 37.895 38.317 -0.422 RESID 386 (N): H 7.325 7.325 7.921 -0.596 RESID 387 (E): N 125.658 125.658 120.285 5.373 RESID 387 (E): HA 3.854 3.854 4.115 -0.261 RESID 387 (E): C 177.917 177.917 178.297 -0.380 RESID 387 (E): CA 59.232 59.232 59.633 -0.401 RESID 387 (E): CB 29.608 29.608 29.382 0.226 RESID 387 (E): H 8.986 8.986 8.521 0.465 RESID 388 (K): N 116.892 116.892 119.938 -3.046 RESID 388 (K): HA 4.156 4.156 3.983 0.173 RESID 388 (K): C 178.772 178.772 178.450 0.322 RESID 388 (K): CA 59.415 59.415 59.695 -0.280 RESID 388 (K): CB 32.312 32.312 32.222 0.090 RESID 388 (K): H 7.490 7.490 7.659 -0.169 RESID 389 (K): N 118.355 118.355 119.472 -1.117 RESID 389 (K): HA 4.004 4.004 4.040 -0.036 RESID 389 (K): C 179.471 179.471 179.157 0.314 RESID 389 (K): CA 59.629 59.629 59.296 0.333 RESID 389 (K): CB 32.627 32.627 32.372 0.255 RESID 389 (K): H 7.202 7.202 7.397 -0.195 RESID 390 (L): N 120.598 120.598 119.536 1.062 RESID 390 (L): HA 3.529 3.529 3.482 0.047 RESID 390 (L): C 178.770 178.770 178.800 -0.030 RESID 390 (L): CA 57.752 57.752 57.189 0.563 RESID 390 (L): CB 41.326 41.326 41.224 0.102 RESID 390 (L): H 8.476 8.476 7.925 0.551 RESID 391 (N): N 118.795 118.795 118.364 0.431 RESID 391 (N): HA 4.760 4.760 4.478 0.282 RESID 391 (N): C 178.298 178.298 177.944 0.354 RESID 391 (N): CA 56.637 56.637 55.906 0.731 RESID 391 (N): CB 37.921 37.921 38.306 -0.385 RESID 391 (N): H 8.327 8.327 7.811 0.516 RESID 392 (L): N 118.602 118.602 119.919 -1.317 RESID 392 (L): HA 4.065 4.065 4.171 -0.106 RESID 392 (L): CA 57.821 57.821 57.646 0.175 RESID 392 (L): CB 41.588 41.588 41.681 -0.093 RESID 392 (L): H 7.827 7.827 8.083 -0.256 RESID 393 (A): N 122.947 122.947 122.733 0.214 RESID 393 (A): HA 4.077 4.077 4.263 -0.186 RESID 393 (A): C 178.807 178.807 179.232 -0.425 RESID 393 (A): CA 55.075 55.075 54.513 0.562 RESID 393 (A): CB 18.344 18.344 18.407 -0.063 RESID 393 (A): H 8.175 8.175 8.079 0.096 RESID 394 (F): N 118.422 118.422 118.311 0.111 RESID 394 (F): HA 3.943 3.943 4.147 -0.204 RESID 394 (F): C 177.226 177.226 176.235 0.991 RESID 394 (F): CA 61.467 61.467 60.866 0.601 RESID 394 (F): CB 38.916 38.916 39.224 -0.308 RESID 394 (F): H 8.874 8.874 7.555 1.319 RESID 395 (R): N 112.973 112.973 116.192 -3.219 RESID 395 (R): HA 4.084 4.084 4.066 0.018 RESID 395 (R): C 176.872 176.872 177.579 -0.707 RESID 395 (R): CA 57.090 57.090 57.119 -0.029 RESID 395 (R): CB 31.083 31.083 30.438 0.645 RESID 395 (R): H 7.380 7.380 7.718 -0.338 RESID 396 (S): N 112.074 112.074 113.579 -1.505 RESID 396 (S): HA 4.538 4.538 4.381 0.157 RESID 396 (S): C 173.255 173.255 174.653 -1.398 RESID 396 (S): CA 58.687 58.687 59.452 -0.765 RESID 396 (S): CB 64.967 64.967 64.345 0.622 RESID 396 (S): H 7.595 7.595 7.715 -0.120 RESID 397 (A): N 124.284 124.284 124.198 0.086 RESID 397 (A): HA 4.649 4.649 4.462 0.187 RESID 397 (A): C 177.289 177.289 175.827 1.462 RESID 397 (A): CA 50.968 50.968 50.772 0.196 RESID 397 (A): CB 21.302 21.302 20.970 0.332 RESID 397 (A): H 7.836 7.836 7.458 0.378 RESID 398 (R): N 121.621 121.621 119.248 2.373 RESID 398 (R): HA 3.941 3.941 4.066 -0.125 RESID 398 (R): C 176.848 176.848 175.519 1.329 RESID 398 (R): CA 58.279 58.279 58.334 -0.055 RESID 398 (R): CB 30.377 30.377 30.995 -0.618 RESID 398 (R): H 8.762 8.762 8.648 0.114 RESID 399 (S): N 109.404 109.404 109.651 -0.247 RESID 399 (S): HA 4.589 4.589 4.622 -0.033 RESID 399 (S): C 171.564 171.564 172.108 -0.544 RESID 399 (S): CA 57.202 57.202 58.166 -0.964 RESID 399 (S): CB 66.275 66.275 66.579 -0.304 RESID 399 (S): H 7.012 7.012 7.778 -0.766 RESID 400 (V): N 126.207 126.207 121.630 4.577 RESID 400 (V): HA 4.497 4.497 4.869 -0.372 RESID 400 (V): C 173.507 173.507 174.394 -0.887 RESID 400 (V): CA 61.262 61.262 61.129 0.133 RESID 400 (V): CB 32.847 32.847 34.469 -1.622 RESID 400 (V): H 9.136 9.136 8.892 0.244 RESID 401 (I): N 128.834 128.834 126.272 2.562 RESID 401 (I): C 173.823 173.823 174.691 -0.868 RESID 401 (I): CA 57.194 57.194 58.857 -1.663 RESID 401 (I): CB 36.857 36.857 39.654 -2.797 RESID 401 (I): H 9.189 9.189 9.149 0.040 RESID 402 (L): N 126.903 126.903 127.255 -0.352 RESID 402 (L): HA 4.837 4.837 4.870 -0.033 RESID 402 (L): CA 52.450 52.450 53.824 -1.374 RESID 402 (L): CB 42.632 42.632 42.487 0.145 RESID 402 (L): H 9.174 9.174 9.200 -0.026 RESID 403 (I): N 124.568 124.568 122.947 1.621 RESID 403 (I): HA 4.509 4.509 4.594 -0.085 RESID 403 (I): C 174.651 174.651 175.255 -0.604 RESID 403 (I): CA 60.833 60.833 60.450 0.383 RESID 403 (I): CB 38.998 38.998 38.930 0.068 RESID 403 (I): H 8.860 8.860 9.021 -0.161 RESID 404 (F): N 125.452 125.452 128.218 -2.766 RESID 404 (F): C 178.143 178.143 175.577 2.566 RESID 404 (F): CA 58.793 58.793 58.027 0.766 RESID 404 (F): CB 42.522 42.522 40.471 2.051 RESID 404 (F): H 8.640 8.640 9.441 -0.801 RESID 405 (S): N 114.931 114.931 115.834 -0.903 RESID 405 (S): HA 5.702 5.702 5.631 0.071 RESID 405 (S): C 174.559 174.559 173.426 1.133 RESID 405 (S): CA 56.143 56.143 56.833 -0.690 RESID 405 (S): CB 63.617 63.617 66.100 -2.483 RESID 405 (S): H 9.301 9.301 8.430 0.871 RESID 406 (V): N 131.645 131.645 125.883 5.762 RESID 406 (V): HA 3.967 3.967 4.700 -0.733 RESID 406 (V): C 177.547 177.547 177.587 -0.040 RESID 406 (V): CA 62.888 62.888 60.897 1.991 RESID 406 (V): CB 31.933 31.933 32.747 -0.814 RESID 406 (V): H 9.535 9.535 8.396 1.139 RESID 407 (R): N 131.551 131.551 127.331 4.220 RESID 407 (R): HA 4.298 4.298 3.939 0.359 RESID 407 (R): C 175.157 175.157 178.759 -3.602 RESID 407 (R): CA 58.080 58.080 60.653 -2.573 RESID 407 (R): CB 31.978 31.978 30.131 1.847 RESID 407 (R): H 9.415 9.415 8.632 0.783 RESID 408 (E): N 119.693 119.693 115.605 4.088 RESID 408 (E): HA 4.151 4.151 4.242 -0.091 RESID 408 (E): C 176.444 176.444 177.129 -0.685 RESID 408 (E): CA 59.505 59.505 57.842 1.663 RESID 408 (E): CB 27.638 27.638 29.369 -1.731 RESID 408 (E): H 8.602 8.602 8.623 -0.021 RESID 409 (S): N 113.912 113.912 114.524 -0.612 RESID 409 (S): HA 4.358 4.358 4.457 -0.099 RESID 409 (S): C 176.433 176.433 176.229 0.204 RESID 409 (S): CA 59.850 59.850 59.105 0.745 RESID 409 (S): CB 64.913 64.913 64.331 0.582 RESID 409 (S): H 8.158 8.158 7.567 0.591 RESID 410 (G): N 112.529 112.529 111.825 0.704 RESID 410 (G): C 172.734 172.734 172.961 -0.227 RESID 410 (G): CA 46.154 46.154 46.021 0.133 RESID 410 (G): H 9.218 9.218 8.050 1.168 RESID 411 (K): N 116.618 116.618 118.626 -2.008 RESID 411 (K): HA 4.114 4.114 4.600 -0.486 RESID 411 (K): C 174.117 174.117 174.916 -0.799 RESID 411 (K): CA 54.380 54.380 54.650 -0.270 RESID 411 (K): CB 38.631 38.631 35.668 2.963 RESID 411 (K): H 6.855 6.855 7.510 -0.655 RESID 412 (F): N 116.720 116.720 122.248 -5.528 RESID 412 (F): HA 5.437 5.437 5.202 0.235 RESID 412 (F): C 177.851 177.851 176.732 1.119 RESID 412 (F): CA 56.781 56.781 57.822 -1.041 RESID 412 (F): CB 42.335 42.335 39.356 2.978 RESID 412 (F): H 8.632 8.632 8.682 -0.050 RESID 413 (Q): N 120.952 120.952 122.622 -1.670 RESID 413 (Q): HA 4.470 4.470 4.697 -0.227 RESID 413 (Q): C 173.679 173.679 175.905 -2.226 RESID 413 (Q): CA 58.552 58.552 56.054 2.498 RESID 413 (Q): CB 28.877 28.877 29.978 -1.101 RESID 413 (Q): H 8.707 8.707 8.887 -0.180 RESID 414 (G): N 102.673 102.673 105.068 -2.395 RESID 414 (G): C 172.030 172.030 171.817 0.213 RESID 414 (G): CA 44.474 44.474 45.548 -1.074 RESID 414 (G): H 7.359 7.359 7.821 -0.462 RESID 415 (F): N 112.044 112.044 115.476 -3.432 RESID 415 (F): HA 5.826 5.826 5.809 0.017 RESID 415 (F): C 173.285 173.285 172.778 0.507 RESID 415 (F): CA 56.479 56.479 54.913 1.567 RESID 415 (F): CB 42.376 42.376 42.294 0.082 RESID 415 (F): H 9.036 9.036 7.648 1.388 RESID 416 (A): N 123.879 123.879 121.137 2.742 RESID 416 (A): HA 4.641 4.641 4.638 0.003 RESID 416 (A): C 173.540 173.540 174.902 -1.362 RESID 416 (A): CA 50.050 50.050 50.729 -0.679 RESID 416 (A): CB 24.314 24.314 22.164 2.150 RESID 416 (A): H 9.242 9.242 8.981 0.261 RESID 417 (R): N 121.136 121.136 122.404 -1.268 RESID 417 (R): HA 5.186 5.186 4.978 0.208 RESID 417 (R): C 175.969 175.969 175.569 0.400 RESID 417 (R): CA 53.824 53.824 54.769 -0.945 RESID 417 (R): CB 33.132 33.132 32.495 0.637 RESID 417 (R): H 8.884 8.884 8.629 0.255 RESID 418 (L): N 128.327 128.327 127.452 0.875 RESID 418 (L): HA 4.303 4.303 4.243 0.060 RESID 418 (L): C 176.662 176.662 175.599 1.063 RESID 418 (L): CA 56.045 56.045 55.515 0.530 RESID 418 (L): CB 44.154 44.154 41.795 2.359 RESID 418 (L): H 8.977 8.977 8.615 0.362 RESID 419 (S): N 120.522 120.522 121.847 -1.325 RESID 419 (S): HA 4.985 4.985 4.536 0.449 RESID 419 (S): C 173.808 173.808 174.675 -0.867 RESID 419 (S): CA 57.791 57.791 59.553 -1.762 RESID 419 (S): CB 64.487 64.487 63.978 0.509 RESID 419 (S): H 9.082 9.082 8.842 0.240 RESID 420 (S): N 117.374 117.374 113.668 3.706 RESID 420 (S): HA 4.073 4.073 4.232 -0.159 RESID 420 (S): C 170.592 170.592 172.340 -1.748 RESID 420 (S): CA 57.619 57.619 56.763 0.856 RESID 420 (S): CB 67.048 67.048 64.103 2.945 RESID 420 (S): H 7.646 7.646 7.461 0.185 RESID 421 (E): N 113.100 113.100 119.961 -6.861 RESID 421 (E): HA 4.475 4.475 4.184 0.290 RESID 421 (E): C 178.184 178.184 176.902 1.282 RESID 421 (E): CA 55.489 55.489 55.984 -0.495 RESID 421 (E): CB 31.745 31.745 30.578 1.167 RESID 421 (E): H 7.531 7.531 8.134 -0.603 RESID 422 (S): N 120.216 120.216 116.134 4.082 RESID 422 (S): HA 3.321 3.321 4.635 -1.314 RESID 422 (S): C 174.399 174.399 174.658 -0.259 RESID 422 (S): CA 57.971 57.971 59.348 -1.377 RESID 422 (S): CB 61.833 61.833 63.960 -2.127 RESID 422 (S): H 9.304 9.304 8.528 0.776 RESID 423 (H): N 118.768 118.768 122.574 -3.806 RESID 423 (H): HA 4.825 4.825 4.806 0.019 RESID 423 (H): CA 55.067 55.067 55.576 -0.509 RESID 423 (H): CB 32.920 32.920 32.200 0.720 RESID 423 (H): H 8.196 8.196 8.598 -0.402 RESID 424 (H): CA 57.006 57.006 55.313 1.693 RESID 424 (H): CB 32.071 32.071 31.957 0.114 RESID 425 (G): N 109.164 109.164 109.129 0.035 RESID 425 (G): CA 45.859 45.859 45.097 0.762 RESID 425 (G): H 8.445 8.445 7.939 0.506 RESID 426 (G): N 108.287 108.287 107.694 0.593 RESID 426 (G): CA 44.023 44.023 44.404 -0.381 RESID 426 (G): H 8.280 8.280 7.693 0.587 RESID 427 (S): N 117.704 117.704 117.063 0.641 RESID 427 (S): HA 4.524 4.524 4.656 -0.132 RESID 427 (S): CA 56.885 56.885 56.952 -0.067 RESID 427 (S): CB 62.560 62.560 63.532 -0.972 RESID 427 (S): H 8.323 8.323 8.223 0.100 RESID 428 (P): HA 4.176 4.176 4.467 -0.291 RESID 428 (P): CA 62.935 62.935 62.293 0.642 RESID 428 (P): CB 31.980 31.980 32.572 -0.591 RESID 429 (I): N 122.475 122.475 119.263 3.212 RESID 429 (I): HA 3.589 3.589 3.994 -0.405 RESID 429 (I): CA 58.257 58.257 60.493 -2.236 RESID 429 (I): CB 36.834 36.834 37.702 -0.868 RESID 429 (I): H 7.971 7.971 8.360 -0.389 RESID 430 (H): N 127.083 127.083 123.606 3.477 RESID 430 (H): HA 4.561 4.561 4.378 0.183 RESID 430 (H): C 174.520 174.520 174.356 0.164 RESID 430 (H): CA 54.317 54.317 55.148 -0.831 RESID 430 (H): CB 27.572 27.572 27.510 0.062 RESID 430 (H): H 8.331 8.331 8.533 -0.202 RESID 431 (W): N 121.510 121.510 122.799 -1.289 RESID 431 (W): HA 4.429 4.429 4.598 -0.169 RESID 431 (W): C 176.822 176.822 176.940 -0.118 RESID 431 (W): CA 56.409 56.409 56.612 -0.203 RESID 431 (W): CB 31.328 31.328 29.904 1.424 RESID 431 (W): H 7.281 7.281 7.679 -0.398 RESID 432 (V): N 125.558 125.558 123.935 1.623 RESID 432 (V): HA 3.986 3.986 4.134 -0.148 RESID 432 (V): C 176.994 176.994 175.204 1.790 RESID 432 (V): CA 63.019 63.019 62.043 0.976 RESID 432 (V): CB 31.058 31.058 31.438 -0.380 RESID 432 (V): H 10.111 10.111 8.617 1.494 RESID 433 (L): N 131.040 131.040 129.386 1.654 RESID 433 (L): HA 4.454 4.454 4.464 -0.010 RESID 433 (L): CA 52.182 52.182 53.188 -1.006 RESID 433 (L): CB 41.421 41.421 40.809 0.612 RESID 433 (L): H 8.648 8.648 8.065 0.583 RESID 434 (P): HA 4.465 4.465 4.409 0.056 RESID 434 (P): C 175.318 175.318 176.431 -1.113 RESID 434 (P): CA 61.780 61.780 62.643 -0.863 RESID 434 (P): CB 32.495 32.495 32.133 0.362 RESID 435 (A): N 124.253 124.253 123.895 0.358 RESID 435 (A): HA 4.101 4.101 4.225 -0.124 RESID 435 (A): CA 53.801 53.801 53.310 0.490 RESID 435 (A): CB 17.937 17.937 19.000 -1.063 RESID 435 (A): H 8.430 8.430 8.518 -0.088 RESID 436 (G): N 110.835 110.835 110.083 0.752 RESID 436 (G): C 173.989 173.989 174.406 -0.417 RESID 436 (G): CA 45.132 45.132 45.616 -0.484 RESID 436 (G): H 8.651 8.651 8.459 0.192 RESID 437 (M): N 120.075 120.075 118.552 1.523 RESID 437 (M): HA 4.631 4.631 4.687 -0.056 RESID 437 (M): C 174.776 174.776 174.383 0.393 RESID 437 (M): CA 55.293 55.293 54.568 0.725 RESID 437 (M): CB 34.209 34.209 35.215 -1.006 RESID 437 (M): H 7.912 7.912 7.474 0.438 RESID 438 (S): N 116.658 116.658 115.122 1.536 RESID 438 (S): HA 4.639 4.639 4.690 -0.051 RESID 438 (S): CA 56.132 56.132 56.806 -0.674 RESID 438 (S): CB 65.401 65.401 65.716 -0.314 RESID 438 (S): H 7.761 7.761 8.346 -0.585 RESID 439 (A): N 124.466 124.466 125.997 -1.531 RESID 439 (A): HA 3.895 3.895 4.273 -0.378 RESID 439 (A): CA 54.959 54.959 54.274 0.685 RESID 439 (A): CB 17.885 17.885 18.696 -0.811 RESID 439 (A): H 8.866 8.866 8.811 0.055 RESID 440 (K): HA 4.090 4.090 4.115 -0.025 RESID 440 (K): C 178.368 178.368 177.905 0.463 RESID 440 (K): CA 57.505 57.505 57.921 -0.416 RESID 440 (K): CB 31.982 31.982 31.629 0.353 RESID 441 (M): N 118.750 118.750 115.064 3.686 RESID 441 (M): HA 4.027 4.027 4.436 -0.409 RESID 441 (M): C 174.546 174.546 175.673 -1.127 RESID 441 (M): CA 57.821 57.821 57.082 0.739 RESID 441 (M): CB 32.662 32.662 33.395 -0.733 RESID 441 (M): H 7.576 7.576 7.569 0.007 RESID 442 (L): N 115.410 115.410 117.676 -2.266 RESID 442 (L): HA 4.370 4.370 4.570 -0.200 RESID 442 (L): C 176.962 176.962 177.656 -0.694 RESID 442 (L): CA 52.652 52.652 53.842 -1.190 RESID 442 (L): CB 41.981 41.981 43.827 -1.846 RESID 442 (L): H 6.724 6.724 7.619 -0.895 RESID 443 (G): N 105.176 105.176 104.273 0.903 RESID 443 (G): C 174.610 174.610 175.496 -0.886 RESID 443 (G): CA 46.079 46.079 44.864 1.214 RESID 443 (G): H 7.438 7.438 8.666 -1.228 RESID 444 (G): N 109.055 109.055 110.680 -1.625 RESID 444 (G): CA 44.137 44.137 44.056 0.081 RESID 444 (G): H 8.304 8.304 8.051 0.253 RESID 445 (V): N 125.230 125.230 122.958 2.272 RESID 445 (V): HA 4.364 4.364 3.967 0.397 RESID 445 (V): C 176.063 176.063 175.423 0.640 RESID 445 (V): CA 62.295 62.295 63.401 -1.106 RESID 445 (V): CB 33.835 33.835 32.009 1.826 RESID 445 (V): H 8.420 8.420 7.557 0.863 RESID 446 (F): N 128.288 128.288 124.688 3.600 RESID 446 (F): HA 4.186 4.186 5.107 -0.921 RESID 446 (F): C 175.552 175.552 174.894 0.658 RESID 446 (F): CA 57.493 57.493 54.210 3.283 RESID 446 (F): CB 40.854 40.854 41.604 -0.750 RESID 446 (F): H 9.746 9.746 8.411 1.335 RESID 447 (K): N 121.242 121.242 121.610 -0.368 RESID 447 (K): HA 4.824 4.824 4.553 0.271 RESID 447 (K): C 175.923 175.923 176.587 -0.664 RESID 447 (K): CA 55.854 55.854 55.913 -0.059 RESID 447 (K): CB 32.844 32.844 32.524 0.320 RESID 447 (K): H 7.908 7.908 9.037 -1.129 RESID 448 (I): N 115.630 115.630 117.106 -1.476 RESID 448 (I): HA 4.969 4.969 5.209 -0.240 RESID 448 (I): C 173.097 173.097 174.510 -1.413 RESID 448 (I): CA 58.813 58.813 58.697 0.116 RESID 448 (I): CB 41.425 41.425 42.490 -1.065 RESID 448 (I): H 7.946 7.946 8.642 -0.696 RESID 449 (D): N 121.577 121.577 123.437 -1.860 RESID 449 (D): HA 4.996 4.996 4.989 0.007 RESID 449 (D): C 176.268 176.268 174.902 1.366 RESID 449 (D): CA 51.643 51.643 52.238 -0.595 RESID 449 (D): CB 42.446 42.446 42.635 -0.189 RESID 449 (D): H 8.754 8.754 8.588 0.166 RESID 450 (W): N 125.397 125.397 126.829 -1.432 RESID 450 (W): HA 3.676 3.676 4.416 -0.740 RESID 450 (W): CA 60.033 60.033 57.377 2.655 RESID 450 (W): CB 28.325 28.325 29.001 -0.676 RESID 450 (W): H 8.797 8.797 8.857 -0.060 RESID 451 (I): N 124.531 124.531 122.257 2.274 RESID 451 (I): HA 4.010 4.010 3.899 0.111 RESID 451 (I): C 175.318 175.318 175.510 -0.192 RESID 451 (I): CA 60.491 60.491 61.135 -0.643 RESID 451 (I): CB 37.701 37.701 37.611 0.090 RESID 451 (I): H 8.273 8.273 7.785 0.488 RESID 452 (C): N 117.664 117.664 116.928 0.736 RESID 452 (C): HA 4.628 4.628 4.737 -0.109 RESID 452 (C): C 174.202 174.202 173.831 0.371 RESID 452 (C): CA 57.840 57.840 57.621 0.219 RESID 452 (C): CB 29.961 29.961 30.732 -0.770 RESID 452 (C): H 7.285 7.285 7.105 0.180 RESID 453 (R): N 128.982 128.982 125.493 3.489 RESID 453 (R): HA 4.416 4.416 4.255 0.161 RESID 453 (R): C 174.678 174.678 176.404 -1.726 RESID 453 (R): CA 55.640 55.640 55.728 -0.088 RESID 453 (R): CB 30.220 30.220 30.309 -0.089 RESID 453 (R): H 10.215 10.215 9.285 0.930 RESID 454 (R): N 120.916 120.916 120.083 0.833 RESID 454 (R): HA 4.356 4.356 4.397 -0.041 RESID 454 (R): C 173.386 173.386 175.379 -1.993 RESID 454 (R): CA 54.518 54.518 55.233 -0.715 RESID 454 (R): CB 31.606 31.606 30.756 0.850 RESID 454 (R): H 7.945 7.945 7.620 0.325 RESID 455 (E): N 112.822 112.822 120.724 -7.902 RESID 455 (E): HA 4.868 4.868 4.829 0.039 RESID 455 (E): C 176.634 176.634 175.561 1.073 RESID 455 (E): CA 54.720 54.720 55.973 -1.253 RESID 455 (E): CB 32.356 32.356 31.170 1.186 RESID 455 (E): H 7.671 7.671 8.539 -0.868 RESID 456 (L): N 119.458 119.458 121.070 -1.612 RESID 456 (L): HA 4.853 4.853 4.944 -0.091 RESID 456 (L): CA 51.287 51.287 51.914 -0.627 RESID 456 (L): CB 46.628 46.628 44.891 1.737 RESID 456 (L): H 8.453 8.453 9.157 -0.704 RESID 457 (P): HA 4.530 4.530 4.664 -0.134 RESID 457 (P): CA 62.479 62.479 62.420 0.059 RESID 457 (P): CB 32.473 32.473 32.560 -0.088 RESID 458 (F): N 120.576 120.576 123.411 -2.835 RESID 458 (F): CA 55.691 55.691 60.283 -4.592 RESID 458 (F): CB 36.917 36.917 38.990 -2.073 RESID 458 (F): H 8.320 8.320 8.868 -0.548 RESID 459 (T): HA 4.079 4.079 3.877 0.202 RESID 459 (T): C 177.026 177.026 175.900 1.126 RESID 459 (T): CA 64.501 64.501 64.879 -0.379 RESID 459 (T): CB 67.918 67.918 68.268 -0.350 RESID 460 (K): N 118.182 118.182 119.007 -0.825 RESID 460 (K): HA 4.454 4.454 4.330 0.124 RESID 460 (K): C 176.118 176.118 176.669 -0.551 RESID 460 (K): CA 56.535 56.535 57.309 -0.774 RESID 460 (K): CB 32.646 32.646 32.715 -0.069 RESID 460 (K): H 7.579 7.579 7.589 -0.010 RESID 461 (S): N 110.236 110.236 111.391 -1.155 RESID 461 (S): HA 4.188 4.188 4.611 -0.423 RESID 461 (S): C 175.657 175.657 175.399 0.258 RESID 461 (S): CA 57.480 57.480 57.209 0.271 RESID 461 (S): CB 65.325 65.325 63.244 2.081 RESID 461 (S): H 7.909 7.909 7.310 0.599 RESID 462 (A): N 125.683 125.683 125.466 0.217 RESID 462 (A): HA 4.195 4.195 3.179 1.016 RESID 462 (A): C 176.529 176.529 177.960 -1.431 RESID 462 (A): CA 55.042 55.042 53.952 1.090 RESID 462 (A): CB 19.050 19.050 18.311 0.739 RESID 462 (A): H 7.239 7.239 7.379 -0.140 RESID 463 (H): N 113.243 113.243 113.005 0.238 RESID 463 (H): HA 4.528 4.528 4.459 0.069 RESID 463 (H): C 175.092 175.092 175.558 -0.466 RESID 463 (H): CA 56.056 56.056 56.334 -0.278 RESID 463 (H): CB 29.834 29.834 29.318 0.516 RESID 463 (H): H 8.861 8.861 8.309 0.552 RESID 464 (L): N 122.985 122.985 121.212 1.773 RESID 464 (L): HA 4.412 4.412 4.332 0.080 RESID 464 (L): C 175.610 175.610 175.830 -0.220 RESID 464 (L): CA 53.847 53.847 54.032 -0.186 RESID 464 (L): CB 42.179 42.179 42.889 -0.710 RESID 464 (L): H 7.357 7.357 7.305 0.052 RESID 465 (T): N 114.363 114.363 110.531 3.832 RESID 465 (T): HA 4.320 4.320 4.582 -0.262 RESID 465 (T): C 172.534 172.534 172.676 -0.142 RESID 465 (T): CA 58.703 58.703 60.596 -1.893 RESID 465 (T): CB 70.248 70.248 71.837 -1.589 RESID 465 (T): H 8.111 8.111 7.945 0.166 RESID 466 (N): N 116.730 116.730 119.073 -2.343 RESID 466 (N): HA 5.118 5.118 5.110 0.008 RESID 466 (N): CA 48.289 48.289 49.368 -1.079 RESID 466 (N): CB 40.163 40.163 39.918 0.245 RESID 466 (N): H 8.156 8.156 8.143 0.013 RESID 467 (P): HA 3.151 3.151 3.675 -0.524 RESID 467 (P): C 175.904 175.904 176.167 -0.263 RESID 467 (P): CA 63.989 63.989 63.604 0.385 RESID 467 (P): CB 32.526 32.526 31.914 0.612 RESID 468 (W): N 114.797 114.797 118.526 -3.729 RESID 468 (W): HA 5.066 5.066 4.505 0.561 RESID 468 (W): C 174.991 174.991 175.575 -0.584 RESID 468 (W): CA 54.548 54.548 56.674 -2.126 RESID 468 (W): CB 27.724 27.724 27.701 0.024 RESID 468 (W): H 7.018 7.018 7.861 -0.843 RESID 469 (N): N 119.414 119.414 116.659 2.755 RESID 469 (N): HA 5.193 5.193 4.836 0.357 RESID 469 (N): C 174.466 174.466 175.504 -1.038 RESID 469 (N): CA 51.313 51.313 51.909 -0.596 RESID 469 (N): CB 37.523 37.523 40.359 -2.837 RESID 469 (N): H 7.746 7.746 7.337 0.409 RESID 470 (E): N 113.846 113.846 119.402 -5.556 RESID 470 (E): HA 3.829 3.829 4.196 -0.367 RESID 470 (E): C 174.775 174.775 175.655 -0.880 RESID 470 (E): CA 57.245 57.245 57.292 -0.047 RESID 470 (E): CB 27.522 27.522 27.698 -0.176 RESID 470 (E): H 8.640 8.640 8.810 -0.170 RESID 471 (H): N 108.193 108.193 113.283 -5.090 RESID 471 (H): HA 3.229 3.229 4.274 -1.045 RESID 471 (H): C 174.348 174.348 174.353 -0.005 RESID 471 (H): CA 58.844 58.844 57.950 0.894 RESID 471 (H): CB 27.130 27.130 27.770 -0.640 RESID 471 (H): H 7.338 7.338 8.062 -0.724 RESID 472 (K): N 118.919 118.919 118.602 0.317 RESID 472 (K): HA 4.452 4.452 4.651 -0.199 RESID 472 (K): CA 55.697 55.697 53.830 1.867 RESID 472 (K): CB 31.936 31.936 32.078 -0.142 RESID 472 (K): H 7.445 7.445 8.043 -0.598 RESID 473 (P): HA 4.478 4.478 4.596 -0.118 RESID 473 (P): CA 63.510 63.510 63.138 0.372 RESID 473 (P): CB 32.465 32.465 32.177 0.288 RESID 474 (V): N 123.919 123.919 117.780 6.139 RESID 474 (V): HA 3.903 3.903 3.860 0.043 RESID 474 (V): C 172.270 172.270 176.405 -4.135 RESID 474 (V): CA 63.669 63.669 65.200 -1.531 RESID 474 (V): CB 32.444 32.444 31.247 1.197 RESID 474 (V): H 8.191 8.191 8.608 -0.417 RESID 475 (K): N 113.288 113.288 116.960 -3.672 RESID 475 (K): HA 3.473 3.473 4.030 -0.557 RESID 475 (K): C 175.108 175.108 176.771 -1.663 RESID 475 (K): CA 57.277 57.277 57.063 0.214 RESID 475 (K): CB 28.773 28.773 32.096 -3.323 RESID 475 (K): H 7.177 7.177 7.727 -0.550 RESID 476 (I): N 121.770 121.770 120.103 1.667 RESID 476 (I): HA 3.707 3.707 4.003 -0.296 RESID 476 (I): C 175.026 175.026 176.016 -0.990 RESID 476 (I): CA 61.678 61.678 61.738 -0.060 RESID 476 (I): CB 37.094 37.094 38.773 -1.679 RESID 476 (I): H 8.219 8.219 7.405 0.814 RESID 477 (G): N 113.319 113.319 107.352 5.967 RESID 477 (G): C 172.130 172.130 174.067 -1.937 RESID 477 (G): CA 45.654 45.654 44.512 1.142 RESID 477 (G): H 7.560 7.560 8.426 -0.866 RESID 478 (R): N 123.835 123.835 120.140 3.695 RESID 478 (R): HA 4.394 4.394 4.354 0.040 RESID 478 (R): C 175.161 175.161 176.667 -1.506 RESID 478 (R): CA 54.102 54.102 54.560 -0.458 RESID 478 (R): CB 31.940 31.940 30.987 0.953 RESID 478 (R): H 8.633 8.633 8.545 0.088 RESID 479 (D): N 118.261 118.261 116.911 1.350 RESID 479 (D): HA 4.117 4.117 4.687 -0.570 RESID 479 (D): C 178.271 178.271 177.579 0.692 RESID 479 (D): CA 56.800 56.800 54.445 2.355 RESID 479 (D): CB 44.009 44.009 40.583 3.426 RESID 479 (D): H 9.024 9.024 8.362 0.662 RESID 480 (G): N 118.424 118.424 109.580 8.844 RESID 480 (G): C 173.823 173.823 174.752 -0.929 RESID 480 (G): CA 45.333 45.333 45.779 -0.445 RESID 480 (G): H 9.769 9.769 8.932 0.837 RESID 481 (Q): N 122.776 122.776 120.598 2.178 RESID 481 (Q): HA 3.951 3.951 4.380 -0.429 RESID 481 (Q): C 174.972 174.972 175.132 -0.160 RESID 481 (Q): CA 56.047 56.047 54.971 1.076 RESID 481 (Q): CB 29.422 29.422 29.766 -0.344 RESID 481 (Q): H 8.226 8.226 7.674 0.552 RESID 482 (E): N 130.376 130.376 126.515 3.861 RESID 482 (E): HA 4.449 4.449 4.139 0.310 RESID 482 (E): C 177.101 177.101 175.822 1.279 RESID 482 (E): CA 56.839 56.839 55.503 1.336 RESID 482 (E): H 9.098 9.098 8.615 0.483 RESID 483 (I): N 126.412 126.412 127.226 -0.814 RESID 483 (I): HA 3.918 3.918 4.286 -0.368 RESID 483 (I): C 173.089 173.089 174.785 -1.696 RESID 483 (I): CA 60.178 60.178 60.063 0.115 RESID 483 (I): CB 39.723 39.723 39.994 -0.271 RESID 483 (I): H 8.444 8.444 8.510 -0.066 RESID 484 (E): N 129.557 129.557 124.196 5.361 RESID 484 (E): HA 1.320 1.320 1.945 -0.625 RESID 484 (E): C 173.486 173.486 177.237 -3.751 RESID 484 (E): CA 57.090 57.090 55.519 1.571 RESID 484 (E): CB 29.351 29.351 30.599 -1.248 RESID 484 (E): H 6.121 6.121 7.860 -1.739 RESID 485 (L): N 123.598 123.598 125.874 -2.276 RESID 485 (L): HA 3.889 3.889 4.225 -0.336 RESID 485 (L): C 178.027 178.027 177.933 0.094 RESID 485 (L): CA 59.850 59.850 58.883 0.967 RESID 485 (L): CB 43.257 43.257 41.440 1.817 RESID 485 (L): H 5.797 5.797 8.132 -2.335 RESID 486 (E): N 123.325 123.325 116.740 6.585 RESID 486 (E): HA 3.879 3.879 3.989 -0.110 RESID 486 (E): C 178.236 178.236 178.318 -0.082 RESID 486 (E): CA 59.841 59.841 59.036 0.805 RESID 486 (E): CB 28.316 28.316 28.888 -0.572 RESID 486 (E): H 8.935 8.935 8.554 0.381 RESID 487 (C): N 121.625 121.625 119.955 1.670 RESID 487 (C): HA 3.757 3.757 4.027 -0.270 RESID 487 (C): C 175.782 175.782 176.718 -0.936 RESID 487 (C): CA 61.972 61.972 62.319 -0.347 RESID 487 (C): CB 25.537 25.537 27.104 -1.567 RESID 487 (C): H 8.172 8.172 7.469 0.703 RESID 488 (G): N 105.717 105.717 105.605 0.112 RESID 488 (G): C 174.061 174.061 174.535 -0.474 RESID 488 (G): CA 45.594 45.594 46.413 -0.819 RESID 488 (G): H 8.561 8.561 8.022 0.539 RESID 489 (T): N 118.467 118.467 117.663 0.804 RESID 489 (T): HA 3.298 3.298 3.784 -0.486 RESID 489 (T): C 175.097 175.097 176.509 -1.412 RESID 489 (T): CA 67.528 67.528 66.866 0.662 RESID 489 (T): CB 68.747 68.747 68.575 0.172 RESID 489 (T): H 7.586 7.586 6.838 0.748 RESID 490 (Q): N 117.225 117.225 119.721 -2.496 RESID 490 (Q): HA 3.647 3.647 3.951 -0.304 RESID 490 (Q): C 178.779 178.779 178.360 0.419 RESID 490 (Q): CA 58.612 58.612 58.670 -0.058 RESID 490 (Q): CB 28.322 28.322 28.256 0.066 RESID 490 (Q): H 7.846 7.846 7.445 0.401 RESID 491 (L): N 120.185 120.185 119.055 1.130 RESID 491 (L): HA 3.643 3.643 3.811 -0.168 RESID 491 (L): C 178.354 178.354 178.723 -0.369 RESID 491 (L): CA 57.801 57.801 57.771 0.030 RESID 491 (L): CB 41.620 41.620 41.134 0.486 RESID 491 (L): H 8.188 8.188 7.209 0.979 RESID 492 (C): N 115.095 115.095 115.643 -0.548 RESID 492 (C): HA 3.681 3.681 3.890 -0.209 RESID 492 (C): C 177.797 177.797 177.153 0.644 RESID 492 (C): CA 64.202 64.202 62.331 1.871 RESID 492 (C): CB 27.535 27.535 26.426 1.109 RESID 492 (C): H 7.647 7.647 7.303 0.344 RESID 493 (L): N 117.907 117.907 116.274 1.633 RESID 493 (L): HA 4.119 4.119 4.273 -0.154 RESID 493 (L): C 177.479 177.479 177.895 -0.416 RESID 493 (L): CA 56.568 56.568 56.284 0.284 RESID 493 (L): CB 41.404 41.404 41.893 -0.489 RESID 493 (L): H 7.649 7.649 7.175 0.474 RESID 494 (L): N 118.457 118.457 115.287 3.170 RESID 494 (L): HA 4.210 4.210 4.487 -0.277 RESID 494 (L): C 178.155 178.155 177.043 1.112 RESID 494 (L): CA 55.649 55.649 54.572 1.077 RESID 494 (L): CB 43.837 43.837 42.218 1.619 RESID 494 (L): H 7.559 7.559 7.224 0.335 RESID 495 (F): N 117.017 117.017 120.590 -3.573 RESID 495 (F): HA 4.249 4.249 4.516 -0.267 RESID 495 (F): CA 58.019 58.019 57.311 0.708 RESID 495 (F): CB 38.803 38.803 39.073 -0.270 RESID 495 (F): H 7.297 7.297 7.591 -0.294 RESID 496 (P): HA 4.790 4.790 4.812 -0.022 RESID 496 (P): CA 60.936 60.936 61.508 -0.572 RESID 496 (P): CB 30.646 30.646 31.787 -1.141 RESID 497 (P): HA 4.487 4.487 4.585 -0.098 RESID 497 (P): C 177.429 177.429 177.143 0.286 RESID 497 (P): CA 62.386 62.386 62.551 -0.165 RESID 497 (P): CB 32.199 32.199 32.533 -0.334 RESID 498 (D): N 122.191 122.191 121.704 0.487 RESID 498 (D): HA 4.560 4.560 4.655 -0.095 RESID 498 (D): C 176.583 176.583 176.768 -0.185 RESID 498 (D): CA 55.116 55.116 54.355 0.761 RESID 498 (D): CB 42.236 42.236 38.956 3.280 RESID 498 (D): H 8.708 8.708 8.871 -0.163 RESID 499 (E): N 120.236 120.236 119.743 0.493 RESID 499 (E): HA 4.330 4.330 4.127 0.203 RESID 499 (E): C 176.304 176.304 177.344 -1.040 RESID 499 (E): CA 56.341 56.341 58.579 -2.238 RESID 499 (E): CB 30.082 30.082 29.110 0.973 RESID 499 (E): H 8.590 8.590 7.916 0.674 RESID 500 (S): N 116.795 116.795 113.612 3.183 RESID 500 (S): HA 4.442 4.442 4.341 0.101 RESID 500 (S): C 174.292 174.292 175.063 -0.771 RESID 500 (S): CA 58.382 58.382 60.323 -1.941 RESID 500 (S): CB 63.744 63.744 63.527 0.217 RESID 500 (S): H 8.297 8.297 8.150 0.147 RESID 501 (I): N 121.975 121.975 119.833 2.142 RESID 501 (I): HA 4.231 4.231 4.198 0.033 RESID 501 (I): C 175.043 175.043 176.335 -1.292 RESID 501 (I): CA 60.977 60.977 61.624 -0.647 RESID 501 (I): CB 38.957 38.957 39.698 -0.741 RESID 501 (I): H 8.053 8.053 7.898 0.155 N HA C CA CB H RESID 350 (K): ----- -0.268 ----- 1.655 -1.060 ----- RESID 351 (L): -2.663 -0.088 0.273 -0.541 -0.029 -0.006 RESID 352 (K): -2.003 -0.190 0.339 1.136 0.315 0.023 RESID 353 (S): -1.201 0.051 0.279 0.004 0.089 0.249 RESID 354 (V): 1.539 0.082 -0.892 -1.513 0.103 -0.138 RESID 355 (L): -1.537 -0.291 -0.567 -1.754 1.071 0.199 RESID 356 (Q): 3.992 -0.265 -1.145 -0.279 -0.445 -0.630 RESID 357 (D): 4.434 -0.510 -1.200 1.168 -3.117 1.325 RESID 358 (A): -4.010 0.111 1.364 -0.503 0.314 -0.953 RESID 359 (R): -2.088 -0.050 -0.745 -0.513 0.618 -0.397 RESID 360 (F): -1.214 -0.026 -0.188 -0.398 2.111 0.683 RESID 361 (F): -1.338 -0.286 -1.069 -0.012 -0.527 -0.318 RESID 362 (L): -0.341 -0.028 -0.874 -0.639 1.425 -0.160 RESID 363 (I): 0.710 0.165 0.285 -3.272 -1.962 0.067 RESID 364 (K): 0.491 -0.079 -2.191 -2.996 -5.137 0.739 RESID 365 (S): -8.881 -1.014 3.192 -4.030 -0.682 -2.051 RESID 366 (N): 6.466 0.040 ----- 0.359 -0.855 1.084 RESID 367 (N): -2.883 0.268 ----- -0.091 0.299 0.574 RESID 368 (H): ----- -0.151 2.129 0.288 1.320 ----- RESID 369 (E): 4.654 -0.159 1.139 2.222 -0.207 1.185 RESID 370 (N): -0.123 0.316 0.780 -0.953 -1.347 1.156 RESID 371 (V): 1.221 0.247 -0.093 -0.273 -0.817 -0.621 RESID 372 (S): 1.714 0.007 1.271 0.763 -1.127 0.310 RESID 373 (L): 2.601 0.056 0.833 1.123 0.210 0.106 RESID 374 (A): 1.823 0.225 3.688 0.860 1.852 0.518 RESID 375 (K): 3.423 -0.464 -0.496 1.100 1.361 0.692 RESID 376 (A): 0.649 0.105 0.771 0.020 0.679 0.156 RESID 377 (K): -2.213 0.051 -0.172 0.350 1.002 0.971 RESID 378 (G): 1.995 ----- 1.631 1.947 ----- -0.008 RESID 379 (V): -2.549 0.268 0.294 -1.836 2.035 -0.618 RESID 380 (W): -5.625 0.328 -0.107 -0.147 1.014 0.185 RESID 381 (S): 5.080 ----- -3.041 1.276 1.683 -1.454 RESID 382 (T): 2.364 0.586 ----- -1.675 -0.279 0.920 RESID 383 (L): 1.771 0.079 ----- -0.565 -0.788 -0.691 RESID 384 (P): ----- 0.219 0.684 1.307 0.756 ----- RESID 385 (V): 0.490 -0.128 1.369 1.557 -0.517 0.352 RESID 386 (N): 1.170 0.033 -0.977 -0.967 -0.422 -0.596 RESID 387 (E): 5.373 -0.261 -0.380 -0.401 0.226 0.465 RESID 388 (K): -3.046 0.173 0.322 -0.280 0.090 -0.169 RESID 389 (K): -1.117 -0.036 0.314 0.333 0.255 -0.195 RESID 390 (L): 1.062 0.047 -0.030 0.563 0.102 0.551 RESID 391 (N): 0.431 0.282 0.354 0.731 -0.385 0.516 RESID 392 (L): -1.317 -0.106 ----- 0.175 -0.093 -0.256 RESID 393 (A): 0.214 -0.186 -0.425 0.562 -0.063 0.096 RESID 394 (F): 0.111 -0.204 0.991 0.601 -0.308 1.319 RESID 395 (R): -3.219 0.018 -0.707 -0.029 0.645 -0.338 RESID 396 (S): -1.505 0.157 -1.398 -0.765 0.622 -0.120 RESID 397 (A): 0.086 0.187 1.462 0.196 0.332 0.378 RESID 398 (R): 2.373 -0.125 1.329 -0.055 -0.618 0.114 RESID 399 (S): -0.247 -0.033 -0.544 -0.964 -0.304 -0.766 RESID 400 (V): 4.577 -0.372 -0.887 0.133 -1.622 0.244 RESID 401 (I): 2.562 ----- -0.868 -1.663 -2.797 0.040 RESID 402 (L): -0.352 -0.033 ----- -1.374 0.145 -0.026 RESID 403 (I): 1.621 -0.085 -0.604 0.383 0.068 -0.161 RESID 404 (F): -2.766 ----- 2.566 0.766 2.051 -0.801 RESID 405 (S): -0.903 0.071 1.133 -0.690 -2.483 0.871 RESID 406 (V): 5.762 -0.733 -0.040 1.991 -0.814 1.139 RESID 407 (R): 4.220 0.359 -3.602 -2.573 1.847 0.783 RESID 408 (E): 4.088 -0.091 -0.685 1.663 -1.731 -0.021 RESID 409 (S): -0.612 -0.099 0.204 0.745 0.582 0.591 RESID 410 (G): 0.704 ----- -0.227 0.133 ----- 1.168 RESID 411 (K): -2.008 -0.486 -0.799 -0.270 2.963 -0.655 RESID 412 (F): -5.528 0.235 1.119 -1.041 2.978 -0.050 RESID 413 (Q): -1.670 -0.227 -2.226 2.498 -1.101 -0.180 RESID 414 (G): -2.395 ----- 0.213 -1.074 ----- -0.462 RESID 415 (F): -3.432 0.017 0.507 1.567 0.082 1.388 RESID 416 (A): 2.742 0.003 -1.362 -0.679 2.150 0.261 RESID 417 (R): -1.268 0.208 0.400 -0.945 0.637 0.255 RESID 418 (L): 0.875 0.060 1.063 0.530 2.359 0.362 RESID 419 (S): -1.325 0.449 -0.867 -1.762 0.509 0.240 RESID 420 (S): 3.706 -0.159 -1.748 0.856 2.945 0.185 RESID 421 (E): -6.861 0.290 1.282 -0.495 1.167 -0.603 RESID 422 (S): 4.082 -1.314 -0.259 -1.377 -2.127 0.776 RESID 423 (H): -3.806 0.019 ----- -0.509 0.720 -0.402 RESID 424 (H): ----- ----- ----- 1.693 0.114 ----- RESID 425 (G): 0.035 ----- ----- 0.762 ----- 0.506 RESID 426 (G): 0.593 ----- ----- -0.381 ----- 0.587 RESID 427 (S): 0.641 -0.132 ----- -0.067 -0.972 0.100 RESID 428 (P): ----- -0.291 ----- 0.642 -0.591 ----- RESID 429 (I): 3.212 -0.405 ----- -2.236 -0.868 -0.389 RESID 430 (H): 3.477 0.183 0.164 -0.831 0.062 -0.202 RESID 431 (W): -1.289 -0.169 -0.118 -0.203 1.424 -0.398 RESID 432 (V): 1.623 -0.148 1.790 0.976 -0.380 1.494 RESID 433 (L): 1.654 -0.010 ----- -1.006 0.612 0.583 RESID 434 (P): ----- 0.056 -1.113 -0.863 0.362 ----- RESID 435 (A): 0.358 -0.124 ----- 0.490 -1.063 -0.088 RESID 436 (G): 0.752 ----- -0.417 -0.484 ----- 0.192 RESID 437 (M): 1.523 -0.056 0.393 0.725 -1.006 0.438 RESID 438 (S): 1.536 -0.051 ----- -0.674 -0.314 -0.585 RESID 439 (A): -1.531 -0.378 ----- 0.685 -0.811 0.055 RESID 440 (K): ----- -0.025 0.463 -0.416 0.353 ----- RESID 441 (M): 3.686 -0.409 -1.127 0.739 -0.733 0.007 RESID 442 (L): -2.266 -0.200 -0.694 -1.190 -1.846 -0.895 RESID 443 (G): 0.903 ----- -0.886 1.214 ----- -1.228 RESID 444 (G): -1.625 ----- ----- 0.081 ----- 0.253 RESID 445 (V): 2.272 0.397 0.640 -1.106 1.826 0.863 RESID 446 (F): 3.600 -0.921 0.658 3.283 -0.750 1.335 RESID 447 (K): -0.368 0.271 -0.664 -0.059 0.320 -1.129 RESID 448 (I): -1.476 -0.240 -1.413 0.116 -1.065 -0.696 RESID 449 (D): -1.860 0.007 1.366 -0.595 -0.189 0.166 RESID 450 (W): -1.432 -0.740 ----- 2.655 -0.676 -0.060 RESID 451 (I): 2.274 0.111 -0.192 -0.643 0.090 0.488 RESID 452 (C): 0.736 -0.109 0.371 0.219 -0.770 0.180 RESID 453 (R): 3.489 0.161 -1.726 -0.088 -0.089 0.930 RESID 454 (R): 0.833 -0.041 -1.993 -0.715 0.850 0.325 RESID 455 (E): -7.902 0.039 1.073 -1.253 1.186 -0.868 RESID 456 (L): -1.612 -0.091 ----- -0.627 1.737 -0.704 RESID 457 (P): ----- -0.134 ----- 0.059 -0.088 ----- RESID 458 (F): -2.835 ----- ----- -4.592 -2.073 -0.548 RESID 459 (T): ----- 0.202 1.126 -0.379 -0.350 ----- RESID 460 (K): -0.825 0.124 -0.551 -0.774 -0.069 -0.010 RESID 461 (S): -1.155 -0.423 0.258 0.271 2.081 0.599 RESID 462 (A): 0.217 1.016 -1.431 1.090 0.739 -0.140 RESID 463 (H): 0.238 0.069 -0.466 -0.278 0.516 0.552 RESID 464 (L): 1.773 0.080 -0.220 -0.186 -0.710 0.052 RESID 465 (T): 3.832 -0.262 -0.142 -1.893 -1.589 0.166 RESID 466 (N): -2.343 0.008 ----- -1.079 0.245 0.013 RESID 467 (P): ----- -0.524 -0.263 0.385 0.612 ----- RESID 468 (W): -3.729 0.561 -0.584 -2.126 0.024 -0.843 RESID 469 (N): 2.755 0.357 -1.038 -0.596 -2.837 0.409 RESID 470 (E): -5.556 -0.367 -0.880 -0.047 -0.176 -0.170 RESID 471 (H): -5.090 -1.045 -0.005 0.894 -0.640 -0.724 RESID 472 (K): 0.317 -0.199 ----- 1.867 -0.142 -0.598 RESID 473 (P): ----- -0.118 ----- 0.372 0.288 ----- RESID 474 (V): 6.139 0.043 -4.135 -1.531 1.197 -0.417 RESID 475 (K): -3.672 -0.557 -1.663 0.214 -3.323 -0.550 RESID 476 (I): 1.667 -0.296 -0.990 -0.060 -1.679 0.814 RESID 477 (G): 5.967 ----- -1.937 1.142 ----- -0.866 RESID 478 (R): 3.695 0.040 -1.506 -0.458 0.953 0.088 RESID 479 (D): 1.350 -0.570 0.692 2.355 3.426 0.662 RESID 480 (G): 8.844 ----- -0.929 -0.445 ----- 0.837 RESID 481 (Q): 2.178 -0.429 -0.160 1.076 -0.344 0.552 RESID 482 (E): 3.861 0.310 1.279 1.336 ----- 0.483 RESID 483 (I): -0.814 -0.368 -1.696 0.115 -0.271 -0.066 RESID 484 (E): 5.361 -0.625 -3.751 1.571 -1.248 -1.739 RESID 485 (L): -2.276 -0.336 0.094 0.967 1.817 -2.335 RESID 486 (E): 6.585 -0.110 -0.082 0.805 -0.572 0.381 RESID 487 (C): 1.670 -0.270 -0.936 -0.347 -1.567 0.703 RESID 488 (G): 0.112 ----- -0.474 -0.819 ----- 0.539 RESID 489 (T): 0.804 -0.486 -1.412 0.662 0.172 0.748 RESID 490 (Q): -2.496 -0.304 0.419 -0.058 0.066 0.401 RESID 491 (L): 1.130 -0.168 -0.369 0.030 0.486 0.979 RESID 492 (C): -0.548 -0.209 0.644 1.871 1.109 0.344 RESID 493 (L): 1.633 -0.154 -0.416 0.284 -0.489 0.474 RESID 494 (L): 3.170 -0.277 1.112 1.077 1.619 0.335 RESID 495 (F): -3.573 -0.267 ----- 0.708 -0.270 -0.294 RESID 496 (P): ----- -0.022 ----- -0.572 -1.141 ----- RESID 497 (P): ----- -0.098 0.286 -0.165 -0.334 ----- RESID 498 (D): 0.487 -0.095 -0.185 0.761 3.280 -0.163 RESID 499 (E): 0.493 0.203 -1.040 -2.238 0.973 0.674 RESID 500 (S): 3.183 0.101 -0.771 -1.941 0.217 0.147 RESID 501 (I): 2.142 0.033 -1.292 -0.647 -0.741 0.155 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 139 Average Difference: -0.400 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 157 Average Difference: 0.094 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 124 Average Difference: 0.199 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 153 Average Difference: 0.066 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 141 Average Difference: -0.035 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 139 Average Difference: -0.088 +/- 0.675 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.527 -0.242 RESID 348 (T): CA 62.540 62.540 62.011 0.528 RESID 348 (T): CB 69.602 69.602 69.283 0.319 RESID 350 (K): HA 4.170 4.170 4.045 0.125 RESID 350 (K): CA 58.474 58.474 58.505 -0.031 RESID 350 (K): CB 32.279 32.279 31.552 0.727 RESID 351 (L): N 120.213 120.213 120.899 -0.686 RESID 351 (L): HA 4.100 4.100 4.257 -0.157 RESID 351 (L): C 177.903 177.903 178.067 -0.164 RESID 351 (L): CA 57.512 57.512 57.706 -0.194 RESID 351 (L): CB 41.589 41.589 41.316 0.274 RESID 351 (L): H 8.024 8.024 8.356 -0.332 RESID 352 (K): N 116.917 116.917 119.220 -2.303 RESID 352 (K): HA 3.787 3.787 4.031 -0.244 RESID 352 (K): C 179.038 179.038 178.826 0.212 RESID 352 (K): CA 59.975 59.975 58.969 1.006 RESID 352 (K): CB 31.965 31.965 31.467 0.498 RESID 352 (K): H 8.058 8.058 8.567 -0.509 RESID 353 (S): N 112.249 112.249 113.732 -1.483 RESID 353 (S): HA 4.260 4.260 4.230 0.030 RESID 353 (S): C 176.897 176.897 176.638 0.259 RESID 353 (S): CA 61.161 61.161 61.148 0.014 RESID 353 (S): CB 63.077 63.077 62.851 0.226 RESID 353 (S): H 7.844 7.844 7.529 0.315 RESID 354 (V): N 119.186 119.186 118.238 0.948 RESID 354 (V): HA 4.017 4.017 3.953 0.064 RESID 354 (V): C 176.094 176.094 176.904 -0.810 RESID 354 (V): CA 63.999 63.999 65.685 -1.686 RESID 354 (V): CB 31.878 31.878 31.802 0.076 RESID 354 (V): H 7.685 7.685 7.904 -0.219 RESID 355 (L): N 115.840 115.840 118.282 -2.442 RESID 355 (L): HA 4.037 4.037 4.363 -0.326 RESID 355 (L): C 177.550 177.550 178.997 -1.447 RESID 355 (L): CA 54.949 54.949 56.807 -1.858 RESID 355 (L): CB 41.746 41.746 40.521 1.225 RESID 355 (L): H 7.422 7.422 7.256 0.166 RESID 356 (Q): N 119.443 119.443 116.863 2.580 RESID 356 (Q): HA 3.962 3.962 4.216 -0.254 RESID 356 (Q): C 175.804 175.804 177.000 -1.196 RESID 356 (Q): CA 57.267 57.267 57.966 -0.699 RESID 356 (Q): CB 28.681 28.681 28.941 -0.260 RESID 356 (Q): H 7.068 7.068 7.900 -0.832 RESID 357 (D): N 121.863 121.863 117.705 4.158 RESID 357 (D): HA 4.309 4.309 4.826 -0.517 RESID 357 (D): C 173.997 173.997 174.813 -0.816 RESID 357 (D): CA 55.237 55.237 54.114 1.123 RESID 357 (D): CB 40.328 40.328 43.489 -3.161 RESID 357 (D): H 9.042 9.042 7.836 1.206 RESID 358 (A): N 119.763 119.763 123.413 -3.650 RESID 358 (A): HA 4.611 4.611 4.685 -0.074 RESID 358 (A): C 177.500 177.500 175.975 1.525 RESID 358 (A): CA 51.476 51.476 51.434 0.042 RESID 358 (A): CB 20.108 20.108 19.997 0.111 RESID 358 (A): H 6.955 6.955 7.912 -0.957 RESID 359 (R): N 114.874 114.874 119.128 -4.254 RESID 359 (R): HA 4.623 4.623 4.591 0.032 RESID 359 (R): C 174.269 174.269 175.273 -1.004 RESID 359 (R): CA 54.279 54.279 55.231 -0.952 RESID 359 (R): CB 33.639 33.639 32.065 1.574 RESID 359 (R): H 7.749 7.749 8.248 -0.499 RESID 360 (F): N 119.607 119.607 121.067 -1.460 RESID 360 (F): HA 5.268 5.268 5.366 -0.098 RESID 360 (F): C 174.957 174.957 175.370 -0.413 RESID 360 (F): CA 56.423 56.423 56.887 -0.464 RESID 360 (F): CB 43.358 43.358 41.428 1.930 RESID 360 (F): H 8.975 8.975 8.154 0.821 RESID 361 (F): N 119.346 119.346 120.154 -0.808 RESID 361 (F): HA 4.929 4.929 5.149 -0.220 RESID 361 (F): C 173.329 173.329 174.383 -1.054 RESID 361 (F): CA 56.478 56.478 56.575 -0.097 RESID 361 (F): CB 42.471 42.471 42.959 -0.488 RESID 361 (F): H 9.111 9.111 9.489 -0.378 RESID 362 (L): N 125.607 125.607 125.931 -0.324 RESID 362 (L): HA 4.604 4.604 4.647 -0.043 RESID 362 (L): C 174.016 174.016 174.738 -0.722 RESID 362 (L): CA 54.128 54.128 55.053 -0.925 RESID 362 (L): CB 44.265 44.265 43.028 1.237 RESID 362 (L): H 9.005 9.005 9.100 -0.095 RESID 363 (I): N 129.378 129.378 128.396 0.982 RESID 363 (I): HA 4.538 4.538 4.444 0.094 RESID 363 (I): C 175.051 175.051 174.487 0.564 RESID 363 (I): CA 55.741 55.741 58.752 -3.011 RESID 363 (I): CB 37.090 37.090 39.975 -2.885 RESID 363 (I): H 8.980 8.980 8.987 -0.007 RESID 364 (K): N 125.419 125.419 124.783 0.636 RESID 364 (K): HA 5.481 5.481 5.291 0.190 RESID 364 (K): C 173.706 173.706 175.508 -1.802 RESID 364 (K): CA 50.279 50.279 53.488 -3.209 RESID 364 (K): CB 31.234 31.234 36.014 -4.780 RESID 364 (K): H 9.255 9.255 8.517 0.738 RESID 365 (S): N 105.270 105.270 114.870 -9.600 RESID 365 (S): HA 3.830 3.830 4.830 -1.000 RESID 365 (S): C 176.937 176.937 173.742 3.195 RESID 365 (S): CA 53.266 53.266 56.849 -3.583 RESID 365 (S): CB 66.038 66.038 65.786 0.252 RESID 365 (S): H 6.465 6.465 8.440 -1.975 RESID 366 (N): N 127.222 127.222 123.272 3.950 RESID 366 (N): HA 4.750 4.750 4.704 0.046 RESID 366 (N): CA 54.382 54.382 53.660 0.722 RESID 366 (N): CB 38.115 38.115 38.829 -0.714 RESID 366 (N): H 10.060 10.060 8.983 1.077 RESID 367 (N): N 112.125 112.125 115.606 -3.481 RESID 367 (N): HA 5.078 5.078 4.861 0.217 RESID 367 (N): CA 51.938 51.938 52.152 -0.214 RESID 367 (N): CB 41.274 41.274 41.077 0.197 RESID 367 (N): H 8.180 8.180 7.808 0.372 RESID 368 (H): HA 4.333 4.333 4.480 -0.147 RESID 368 (H): C 178.715 178.715 176.464 2.251 RESID 368 (H): CA 59.472 59.472 59.242 0.230 RESID 368 (H): CB 31.436 31.436 30.087 1.349 RESID 369 (E): N 124.076 124.076 119.430 4.646 RESID 369 (E): HA 4.074 4.074 4.253 -0.179 RESID 369 (E): C 180.139 180.139 178.970 1.169 RESID 369 (E): CA 61.829 61.829 59.624 2.205 RESID 369 (E): CB 28.763 28.763 29.019 -0.256 RESID 369 (E): H 10.248 10.248 9.025 1.223 RESID 370 (N): N 118.192 118.192 118.243 -0.051 RESID 370 (N): HA 5.215 5.215 4.876 0.339 RESID 370 (N): C 178.685 178.685 177.770 0.915 RESID 370 (N): CA 55.950 55.950 56.896 -0.946 RESID 370 (N): CB 37.157 37.157 38.393 -1.236 RESID 370 (N): H 9.055 9.055 7.983 1.072 RESID 371 (V): N 121.762 121.762 119.759 2.003 RESID 371 (V): HA 3.969 3.969 4.017 -0.048 RESID 371 (V): C 177.322 177.322 176.966 0.356 RESID 371 (V): CA 66.705 66.705 65.676 1.029 RESID 371 (V): CB 30.971 30.971 31.891 -0.920 RESID 371 (V): H 7.195 7.195 7.822 -0.627 RESID 372 (S): N 117.428 117.428 115.794 1.634 RESID 372 (S): HA 4.056 4.056 4.135 -0.079 RESID 372 (S): C 177.806 177.806 176.805 1.001 RESID 372 (S): CA 62.119 62.119 61.364 0.755 RESID 372 (S): CB 62.027 62.027 63.012 -0.985 RESID 372 (S): H 8.386 8.386 7.911 0.475 RESID 373 (L): N 125.046 125.046 122.544 2.502 RESID 373 (L): HA 4.207 4.207 4.153 0.054 RESID 373 (L): C 178.848 178.848 177.997 0.851 RESID 373 (L): CA 58.703 58.703 57.549 1.154 RESID 373 (L): CB 42.351 42.351 42.143 0.208 RESID 373 (L): H 8.475 8.475 8.284 0.191 RESID 374 (A): N 123.286 123.286 121.470 1.816 RESID 374 (A): HA 4.816 4.816 4.579 0.237 RESID 374 (A): C 183.318 183.318 179.635 3.683 RESID 374 (A): CA 56.193 56.193 55.329 0.864 RESID 374 (A): CB 21.213 21.213 19.348 1.865 RESID 374 (A): H 8.740 8.740 8.304 0.436 RESID 375 (K): N 120.307 120.307 117.024 3.283 RESID 375 (K): HA 3.166 3.166 3.648 -0.482 RESID 375 (K): C 177.408 177.408 178.229 -0.821 RESID 375 (K): CA 59.449 59.449 58.527 0.922 RESID 375 (K): CB 32.737 32.737 31.347 1.390 RESID 375 (K): H 8.393 8.393 7.741 0.652 RESID 376 (A): N 121.591 121.591 121.543 0.048 RESID 376 (A): HA 4.259 4.259 4.188 0.071 RESID 376 (A): C 180.136 180.136 179.170 0.966 RESID 376 (A): CA 54.240 54.240 54.336 -0.096 RESID 376 (A): CB 19.323 19.323 18.433 0.890 RESID 376 (A): H 7.691 7.691 7.526 0.165 RESID 377 (K): N 113.573 113.573 116.390 -2.817 RESID 377 (K): HA 4.497 4.497 4.424 0.073 RESID 377 (K): C 177.469 177.469 177.435 0.034 RESID 377 (K): CA 55.804 55.804 55.498 0.306 RESID 377 (K): CB 34.569 34.569 33.347 1.222 RESID 377 (K): H 8.661 8.661 7.783 0.878 RESID 378 (G): N 110.593 110.593 109.974 0.619 RESID 378 (G): C 174.883 174.883 173.386 1.497 RESID 378 (G): CA 48.078 48.078 46.152 1.926 RESID 378 (G): H 8.507 8.507 8.474 0.033 RESID 379 (V): N 109.376 109.376 111.009 -1.633 RESID 379 (V): HA 5.845 5.845 5.563 0.282 RESID 379 (V): C 174.006 174.006 173.693 0.313 RESID 379 (V): CA 57.896 57.896 58.948 -1.052 RESID 379 (V): CB 37.372 37.372 35.300 2.072 RESID 379 (V): H 7.177 7.177 7.779 -0.602 RESID 380 (W): N 114.912 114.912 120.685 -5.773 RESID 380 (W): HA 5.597 5.597 5.255 0.342 RESID 380 (W): C 173.146 173.146 173.056 0.090 RESID 380 (W): CA 56.650 56.650 56.533 0.117 RESID 380 (W): CB 34.891 34.891 34.374 0.517 RESID 380 (W): H 8.967 8.967 8.880 0.087 RESID 381 (S): N 121.164 121.164 116.610 4.554 RESID 381 (S): C 169.071 169.071 171.876 -2.805 RESID 381 (S): CA 58.171 58.171 56.424 1.747 RESID 381 (S): CB 67.410 67.410 64.016 3.394 RESID 381 (S): H 5.088 5.088 6.501 -1.413 RESID 382 (T): N 118.263 118.263 117.484 0.779 RESID 382 (T): HA 4.808 4.808 4.222 0.586 RESID 382 (T): CA 58.014 58.014 59.886 -1.873 RESID 382 (T): CB 70.265 70.265 70.281 -0.016 RESID 382 (T): H 9.358 9.358 8.143 1.215 RESID 383 (L): N 122.995 122.995 120.856 2.139 RESID 383 (L): HA 4.646 4.646 4.550 0.096 RESID 383 (L): CA 53.693 53.693 54.184 -0.492 RESID 383 (L): CB 40.472 40.472 41.312 -0.840 RESID 383 (L): H 7.922 7.922 8.696 -0.774 RESID 384 (P): HA 4.412 4.412 4.334 0.078 RESID 384 (P): C 179.424 179.424 178.123 1.301 RESID 384 (P): CA 66.970 66.970 65.129 1.841 RESID 384 (P): CB 32.528 32.528 31.659 0.869 RESID 385 (V): N 117.084 117.084 119.916 -2.832 RESID 385 (V): HA 3.764 3.764 3.798 -0.034 RESID 385 (V): C 178.457 178.457 178.050 0.407 RESID 385 (V): CA 66.430 66.430 66.405 0.025 RESID 385 (V): CB 31.373 31.373 31.477 -0.105 RESID 385 (V): H 8.428 8.428 8.156 0.272 RESID 386 (N): N 119.648 119.648 118.068 1.580 RESID 386 (N): HA 4.633 4.633 4.632 0.001 RESID 386 (N): C 176.591 176.591 177.544 -0.953 RESID 386 (N): CA 54.530 54.530 55.356 -0.826 RESID 386 (N): CB 37.895 37.895 38.300 -0.405 RESID 386 (N): H 7.325 7.325 7.855 -0.530 RESID 387 (E): N 125.658 125.658 120.281 5.377 RESID 387 (E): HA 3.854 3.854 4.135 -0.281 RESID 387 (E): C 177.917 177.917 178.347 -0.430 RESID 387 (E): CA 59.232 59.232 59.674 -0.442 RESID 387 (E): CB 29.608 29.608 29.376 0.232 RESID 387 (E): H 8.986 8.986 8.681 0.305 RESID 388 (K): N 116.892 116.892 119.971 -3.079 RESID 388 (K): HA 4.156 4.156 4.015 0.141 RESID 388 (K): C 178.772 178.772 178.491 0.281 RESID 388 (K): CA 59.415 59.415 59.689 -0.274 RESID 388 (K): CB 32.312 32.312 32.246 0.066 RESID 388 (K): H 7.490 7.490 7.703 -0.213 RESID 389 (K): N 118.355 118.355 119.544 -1.189 RESID 389 (K): HA 4.004 4.004 4.076 -0.072 RESID 389 (K): C 179.471 179.471 179.223 0.248 RESID 389 (K): CA 59.629 59.629 59.345 0.284 RESID 389 (K): CB 32.627 32.627 32.453 0.174 RESID 389 (K): H 7.202 7.202 7.425 -0.223 RESID 390 (L): N 120.598 120.598 119.684 0.914 RESID 390 (L): HA 3.529 3.529 3.424 0.105 RESID 390 (L): C 178.770 178.770 178.765 0.005 RESID 390 (L): CA 57.752 57.752 57.230 0.522 RESID 390 (L): CB 41.326 41.326 41.219 0.107 RESID 390 (L): H 8.476 8.476 8.154 0.322 RESID 391 (N): N 118.795 118.795 118.283 0.512 RESID 391 (N): HA 4.760 4.760 4.473 0.287 RESID 391 (N): C 178.298 178.298 178.009 0.289 RESID 391 (N): CA 56.637 56.637 55.927 0.710 RESID 391 (N): CB 37.921 37.921 38.308 -0.387 RESID 391 (N): H 8.327 8.327 7.947 0.379 RESID 392 (L): N 118.602 118.602 119.919 -1.317 RESID 392 (L): HA 4.065 4.065 4.175 -0.110 RESID 392 (L): CA 57.821 57.821 57.498 0.323 RESID 392 (L): CB 41.588 41.588 41.767 -0.179 RESID 392 (L): H 7.827 7.827 8.086 -0.259 RESID 393 (A): N 122.947 122.947 121.341 1.606 RESID 393 (A): HA 4.077 4.077 4.086 -0.009 RESID 393 (A): C 178.807 178.807 178.931 -0.124 RESID 393 (A): CA 55.075 55.075 54.660 0.415 RESID 393 (A): CB 18.344 18.344 18.332 0.011 RESID 393 (A): H 8.175 8.175 7.907 0.268 RESID 394 (F): N 118.422 118.422 118.514 -0.092 RESID 394 (F): HA 3.943 3.943 4.161 -0.218 RESID 394 (F): C 177.226 177.226 176.996 0.230 RESID 394 (F): CA 61.467 61.467 60.856 0.611 RESID 394 (F): CB 38.916 38.916 39.128 -0.212 RESID 394 (F): H 8.874 8.874 7.587 1.287 RESID 395 (R): N 112.973 112.973 116.245 -3.272 RESID 395 (R): HA 4.084 4.084 4.110 -0.026 RESID 395 (R): C 176.872 176.872 177.245 -0.373 RESID 395 (R): CA 57.090 57.090 57.086 0.004 RESID 395 (R): CB 31.083 31.083 30.108 0.976 RESID 395 (R): H 7.380 7.380 7.712 -0.332 RESID 396 (S): N 112.074 112.074 113.871 -1.797 RESID 396 (S): HA 4.538 4.538 4.416 0.122 RESID 396 (S): C 173.255 173.255 173.402 -0.147 RESID 396 (S): CA 58.687 58.687 58.708 -0.021 RESID 396 (S): CB 64.967 64.967 63.939 1.028 RESID 396 (S): H 7.595 7.595 7.673 -0.078 RESID 397 (A): N 124.284 124.284 121.143 3.141 RESID 397 (A): HA 4.649 4.649 4.569 0.080 RESID 397 (A): C 177.289 177.289 176.129 1.160 RESID 397 (A): CA 50.968 50.968 50.893 0.075 RESID 397 (A): CB 21.302 21.302 20.790 0.513 RESID 397 (A): H 7.836 7.836 7.151 0.685 RESID 398 (R): N 121.621 121.621 119.819 1.802 RESID 398 (R): HA 3.941 3.941 4.030 -0.089 RESID 398 (R): C 176.848 176.848 175.315 1.533 RESID 398 (R): CA 58.279 58.279 58.487 -0.208 RESID 398 (R): CB 30.377 30.377 30.887 -0.510 RESID 398 (R): H 8.762 8.762 8.571 0.191 RESID 399 (S): N 109.404 109.404 109.155 0.249 RESID 399 (S): HA 4.589 4.589 4.609 -0.020 RESID 399 (S): C 171.564 171.564 172.013 -0.449 RESID 399 (S): CA 57.202 57.202 58.380 -1.178 RESID 399 (S): CB 66.275 66.275 66.693 -0.418 RESID 399 (S): H 7.012 7.012 7.792 -0.780 RESID 400 (V): N 126.207 126.207 121.656 4.551 RESID 400 (V): HA 4.497 4.497 4.955 -0.458 RESID 400 (V): C 173.507 173.507 174.458 -0.951 RESID 400 (V): CA 61.262 61.262 61.069 0.193 RESID 400 (V): CB 32.847 32.847 34.446 -1.599 RESID 400 (V): H 9.136 9.136 8.893 0.243 RESID 401 (I): N 128.834 128.834 126.543 2.291 RESID 401 (I): C 173.823 173.823 174.716 -0.893 RESID 401 (I): CA 57.194 57.194 58.960 -1.766 RESID 401 (I): CB 36.857 36.857 39.318 -2.461 RESID 401 (I): H 9.189 9.189 9.088 0.101 RESID 402 (L): N 126.903 126.903 127.740 -0.837 RESID 402 (L): HA 4.837 4.837 4.833 0.004 RESID 402 (L): CA 52.450 52.450 53.996 -1.546 RESID 402 (L): CB 42.632 42.632 42.264 0.368 RESID 402 (L): H 9.174 9.174 9.212 -0.038 RESID 403 (I): N 124.568 124.568 122.957 1.611 RESID 403 (I): HA 4.509 4.509 4.706 -0.197 RESID 403 (I): C 174.651 174.651 175.420 -0.769 RESID 403 (I): CA 60.833 60.833 60.392 0.441 RESID 403 (I): CB 38.998 38.998 38.875 0.123 RESID 403 (I): H 8.860 8.860 9.040 -0.180 RESID 404 (F): N 125.452 125.452 128.058 -2.606 RESID 404 (F): C 178.143 178.143 175.889 2.254 RESID 404 (F): CA 58.793 58.793 58.367 0.426 RESID 404 (F): CB 42.522 42.522 40.464 2.058 RESID 404 (F): H 8.640 8.640 9.344 -0.704 RESID 405 (S): N 114.931 114.931 114.837 0.094 RESID 405 (S): HA 5.702 5.702 5.143 0.559 RESID 405 (S): C 174.559 174.559 172.683 1.876 RESID 405 (S): CA 56.143 56.143 57.458 -1.315 RESID 405 (S): CB 63.617 63.617 66.027 -2.410 RESID 405 (S): H 9.301 9.301 8.414 0.887 RESID 406 (V): N 131.645 131.645 122.268 9.377 RESID 406 (V): HA 3.967 3.967 4.806 -0.839 RESID 406 (V): C 177.547 177.547 176.800 0.747 RESID 406 (V): CA 62.888 62.888 60.114 2.774 RESID 406 (V): CB 31.933 31.933 33.302 -1.369 RESID 406 (V): H 9.535 9.535 8.030 1.505 RESID 407 (R): N 131.551 131.551 126.493 5.058 RESID 407 (R): HA 4.298 4.298 3.973 0.325 RESID 407 (R): C 175.157 175.157 177.620 -2.463 RESID 407 (R): CA 58.080 58.080 59.931 -1.851 RESID 407 (R): CB 31.978 31.978 30.331 1.647 RESID 407 (R): H 9.415 9.415 8.463 0.952 RESID 408 (E): N 119.693 119.693 115.893 3.800 RESID 408 (E): HA 4.151 4.151 4.287 -0.136 RESID 408 (E): C 176.444 176.444 177.428 -0.984 RESID 408 (E): CA 59.505 59.505 57.883 1.622 RESID 408 (E): CB 27.638 27.638 29.476 -1.838 RESID 408 (E): H 8.602 8.602 8.243 0.359 RESID 409 (S): N 113.912 113.912 114.148 -0.236 RESID 409 (S): HA 4.358 4.358 4.603 -0.245 RESID 409 (S): C 176.433 176.433 176.214 0.219 RESID 409 (S): CA 59.850 59.850 58.860 0.990 RESID 409 (S): CB 64.913 64.913 65.051 -0.138 RESID 409 (S): H 8.158 8.158 7.648 0.510 RESID 410 (G): N 112.529 112.529 111.777 0.752 RESID 410 (G): C 172.734 172.734 173.890 -1.156 RESID 410 (G): CA 46.154 46.154 45.950 0.204 RESID 410 (G): H 9.218 9.218 8.418 0.800 RESID 411 (K): N 116.618 116.618 121.067 -4.449 RESID 411 (K): HA 4.114 4.114 4.459 -0.345 RESID 411 (K): C 174.117 174.117 176.660 -2.543 RESID 411 (K): CA 54.380 54.380 55.785 -1.405 RESID 411 (K): CB 38.631 38.631 34.266 4.365 RESID 411 (K): H 6.855 6.855 7.466 -0.611 RESID 412 (F): N 116.720 116.720 124.314 -7.594 RESID 412 (F): HA 5.437 5.437 5.045 0.392 RESID 412 (F): C 177.851 177.851 176.952 0.899 RESID 412 (F): CA 56.781 56.781 58.435 -1.654 RESID 412 (F): CB 42.335 42.335 39.191 3.144 RESID 412 (F): H 8.632 8.632 8.761 -0.129 RESID 413 (Q): N 120.952 120.952 122.225 -1.273 RESID 413 (Q): HA 4.470 4.470 4.678 -0.208 RESID 413 (Q): C 173.679 173.679 176.294 -2.615 RESID 413 (Q): CA 58.552 58.552 55.818 2.734 RESID 413 (Q): CB 28.877 28.877 30.044 -1.167 RESID 413 (Q): H 8.707 8.707 9.282 -0.575 RESID 414 (G): N 102.673 102.673 105.827 -3.154 RESID 414 (G): C 172.030 172.030 171.803 0.227 RESID 414 (G): CA 44.474 44.474 45.236 -0.763 RESID 414 (G): H 7.359 7.359 7.877 -0.518 RESID 415 (F): N 112.044 112.044 115.492 -3.448 RESID 415 (F): HA 5.826 5.826 5.757 0.069 RESID 415 (F): C 173.285 173.285 172.842 0.443 RESID 415 (F): CA 56.479 56.479 54.717 1.762 RESID 415 (F): CB 42.376 42.376 42.229 0.147 RESID 415 (F): H 9.036 9.036 7.556 1.480 RESID 416 (A): N 123.879 123.879 121.028 2.851 RESID 416 (A): HA 4.641 4.641 4.681 -0.040 RESID 416 (A): C 173.540 173.540 174.910 -1.370 RESID 416 (A): CA 50.050 50.050 50.692 -0.642 RESID 416 (A): CB 24.314 24.314 22.179 2.135 RESID 416 (A): H 9.242 9.242 9.015 0.227 RESID 417 (R): N 121.136 121.136 122.473 -1.337 RESID 417 (R): HA 5.186 5.186 4.964 0.222 RESID 417 (R): C 175.969 175.969 175.609 0.360 RESID 417 (R): CA 53.824 53.824 54.767 -0.943 RESID 417 (R): CB 33.132 33.132 32.493 0.639 RESID 417 (R): H 8.884 8.884 8.613 0.271 RESID 418 (L): N 128.327 128.327 127.542 0.785 RESID 418 (L): HA 4.303 4.303 4.187 0.116 RESID 418 (L): C 176.662 176.662 175.945 0.717 RESID 418 (L): CA 56.045 56.045 55.648 0.397 RESID 418 (L): CB 44.154 44.154 41.722 2.432 RESID 418 (L): H 8.977 8.977 8.676 0.301 RESID 419 (S): N 120.522 120.522 121.620 -1.098 RESID 419 (S): HA 4.985 4.985 4.477 0.508 RESID 419 (S): C 173.808 173.808 174.603 -0.795 RESID 419 (S): CA 57.791 57.791 59.583 -1.792 RESID 419 (S): CB 64.487 64.487 63.688 0.799 RESID 419 (S): H 9.082 9.082 8.800 0.282 RESID 420 (S): N 117.374 117.374 114.349 3.025 RESID 420 (S): HA 4.073 4.073 4.251 -0.178 RESID 420 (S): C 170.592 170.592 172.270 -1.678 RESID 420 (S): CA 57.619 57.619 56.930 0.689 RESID 420 (S): CB 67.048 67.048 64.536 2.512 RESID 420 (S): H 7.646 7.646 7.372 0.274 RESID 421 (E): N 113.100 113.100 119.924 -6.824 RESID 421 (E): HA 4.475 4.475 4.225 0.250 RESID 421 (E): C 178.184 178.184 177.001 1.183 RESID 421 (E): CA 55.489 55.489 55.955 -0.466 RESID 421 (E): CB 31.745 31.745 30.648 1.097 RESID 421 (E): H 7.531 7.531 8.181 -0.650 RESID 422 (S): N 120.216 120.216 115.717 4.499 RESID 422 (S): HA 3.321 3.321 4.603 -1.282 RESID 422 (S): C 174.399 174.399 174.318 0.081 RESID 422 (S): CA 57.971 57.971 59.465 -1.494 RESID 422 (S): CB 61.833 61.833 64.016 -2.183 RESID 422 (S): H 9.304 9.304 8.430 0.874 RESID 423 (H): N 118.768 118.768 121.119 -2.351 RESID 423 (H): HA 4.825 4.825 4.745 0.080 RESID 423 (H): CA 55.067 55.067 56.120 -1.053 RESID 423 (H): CB 32.920 32.920 33.573 -0.653 RESID 423 (H): H 8.196 8.196 7.688 0.508 RESID 424 (H): CA 57.006 57.006 55.009 1.997 RESID 424 (H): CB 32.071 32.071 31.143 0.928 RESID 425 (G): N 109.164 109.164 107.713 1.451 RESID 425 (G): CA 45.859 45.859 44.848 1.011 RESID 425 (G): H 8.445 8.445 6.429 2.016 RESID 426 (G): N 108.287 108.287 107.545 0.742 RESID 426 (G): CA 44.023 44.023 44.577 -0.554 RESID 426 (G): H 8.280 8.280 7.340 0.940 RESID 427 (S): N 117.704 117.704 116.564 1.140 RESID 427 (S): HA 4.524 4.524 4.622 -0.098 RESID 427 (S): CA 56.885 56.885 56.535 0.350 RESID 427 (S): CB 62.560 62.560 63.749 -1.189 RESID 427 (S): H 8.323 8.323 8.408 -0.085 RESID 428 (P): HA 4.176 4.176 4.505 -0.329 RESID 428 (P): CA 62.935 62.935 62.421 0.514 RESID 428 (P): CB 31.980 31.980 32.316 -0.337 RESID 429 (I): N 122.475 122.475 119.177 3.298 RESID 429 (I): HA 3.589 3.589 3.928 -0.339 RESID 429 (I): CA 58.257 58.257 60.499 -2.242 RESID 429 (I): CB 36.834 36.834 37.590 -0.756 RESID 429 (I): H 7.971 7.971 8.083 -0.112 RESID 430 (H): N 127.083 127.083 123.327 3.756 RESID 430 (H): HA 4.561 4.561 4.394 0.167 RESID 430 (H): C 174.520 174.520 174.367 0.153 RESID 430 (H): CA 54.317 54.317 55.089 -0.772 RESID 430 (H): CB 27.572 27.572 27.553 0.019 RESID 430 (H): H 8.331 8.331 8.497 -0.166 RESID 431 (W): N 121.510 121.510 122.706 -1.196 RESID 431 (W): HA 4.429 4.429 4.528 -0.099 RESID 431 (W): C 176.822 176.822 176.735 0.087 RESID 431 (W): CA 56.409 56.409 56.412 -0.003 RESID 431 (W): CB 31.328 31.328 29.925 1.403 RESID 431 (W): H 7.281 7.281 7.488 -0.207 RESID 432 (V): N 125.558 125.558 124.163 1.395 RESID 432 (V): HA 3.986 3.986 4.077 -0.090 RESID 432 (V): C 176.994 176.994 175.208 1.786 RESID 432 (V): CA 63.019 63.019 62.293 0.726 RESID 432 (V): CB 31.058 31.058 31.578 -0.520 RESID 432 (V): H 10.111 10.111 8.679 1.432 RESID 433 (L): N 131.040 131.040 129.487 1.553 RESID 433 (L): HA 4.454 4.454 4.434 0.020 RESID 433 (L): CA 52.182 52.182 53.288 -1.106 RESID 433 (L): CB 41.421 41.421 40.819 0.602 RESID 433 (L): H 8.648 8.648 8.139 0.509 RESID 434 (P): HA 4.465 4.465 4.503 -0.038 RESID 434 (P): C 175.318 175.318 176.554 -1.236 RESID 434 (P): CA 61.780 61.780 62.164 -0.384 RESID 434 (P): CB 32.495 32.495 32.205 0.290 RESID 435 (A): N 124.253 124.253 123.133 1.120 RESID 435 (A): HA 4.101 4.101 4.155 -0.054 RESID 435 (A): CA 53.801 53.801 53.570 0.231 RESID 435 (A): CB 17.937 17.937 18.757 -0.820 RESID 435 (A): H 8.430 8.430 8.510 -0.080 RESID 436 (G): N 110.835 110.835 110.429 0.406 RESID 436 (G): C 173.989 173.989 174.490 -0.501 RESID 436 (G): CA 45.132 45.132 45.186 -0.054 RESID 436 (G): H 8.651 8.651 8.543 0.108 RESID 437 (M): N 120.075 120.075 119.615 0.460 RESID 437 (M): HA 4.631 4.631 4.651 -0.020 RESID 437 (M): C 174.776 174.776 174.479 0.297 RESID 437 (M): CA 55.293 55.293 55.629 -0.336 RESID 437 (M): CB 34.209 34.209 34.130 0.079 RESID 437 (M): H 7.912 7.912 7.714 0.198 RESID 438 (S): N 116.658 116.658 116.824 -0.166 RESID 438 (S): HA 4.639 4.639 4.694 -0.055 RESID 438 (S): CA 56.132 56.132 56.716 -0.584 RESID 438 (S): CB 65.401 65.401 65.673 -0.272 RESID 438 (S): H 7.761 7.761 8.415 -0.654 RESID 439 (A): N 124.466 124.466 126.684 -2.218 RESID 439 (A): HA 3.895 3.895 4.248 -0.353 RESID 439 (A): CA 54.959 54.959 54.236 0.723 RESID 439 (A): CB 17.885 17.885 18.761 -0.876 RESID 439 (A): H 8.866 8.866 8.926 -0.060 RESID 440 (K): HA 4.090 4.090 4.136 -0.046 RESID 440 (K): C 178.368 178.368 177.668 0.700 RESID 440 (K): CA 57.505 57.505 57.883 -0.378 RESID 440 (K): CB 31.982 31.982 31.742 0.240 RESID 441 (M): N 118.750 118.750 115.907 2.843 RESID 441 (M): HA 4.027 4.027 4.356 -0.329 RESID 441 (M): C 174.546 174.546 175.757 -1.211 RESID 441 (M): CA 57.821 57.821 55.881 1.940 RESID 441 (M): CB 32.662 32.662 32.819 -0.157 RESID 441 (M): H 7.576 7.576 7.614 -0.038 RESID 442 (L): N 115.410 115.410 116.422 -1.012 RESID 442 (L): HA 4.370 4.370 4.477 -0.107 RESID 442 (L): C 176.962 176.962 177.915 -0.953 RESID 442 (L): CA 52.652 52.652 53.322 -0.670 RESID 442 (L): CB 41.981 41.981 43.563 -1.582 RESID 442 (L): H 6.724 6.724 7.424 -0.700 RESID 443 (G): N 105.176 105.176 103.988 1.188 RESID 443 (G): C 174.610 174.610 175.425 -0.815 RESID 443 (G): CA 46.079 46.079 45.286 0.793 RESID 443 (G): H 7.438 7.438 8.032 -0.594 RESID 444 (G): N 109.055 109.055 110.297 -1.242 RESID 444 (G): CA 44.137 44.137 43.861 0.276 RESID 444 (G): H 8.304 8.304 7.966 0.338 RESID 445 (V): N 125.230 125.230 123.207 2.023 RESID 445 (V): HA 4.364 4.364 3.914 0.450 RESID 445 (V): C 176.063 176.063 175.413 0.650 RESID 445 (V): CA 62.295 62.295 63.877 -1.582 RESID 445 (V): CB 33.835 33.835 32.025 1.810 RESID 445 (V): H 8.420 8.420 7.491 0.929 RESID 446 (F): N 128.288 128.288 123.615 4.673 RESID 446 (F): HA 4.186 4.186 5.037 -0.851 RESID 446 (F): C 175.552 175.552 175.085 0.467 RESID 446 (F): CA 57.493 57.493 54.252 3.241 RESID 446 (F): CB 40.854 40.854 41.250 -0.396 RESID 446 (F): H 9.746 9.746 8.143 1.603 RESID 447 (K): N 121.242 121.242 121.439 -0.197 RESID 447 (K): HA 4.824 4.824 4.716 0.108 RESID 447 (K): C 175.923 175.923 176.783 -0.860 RESID 447 (K): CA 55.854 55.854 56.618 -0.764 RESID 447 (K): CB 32.844 32.844 33.098 -0.254 RESID 447 (K): H 7.908 7.908 8.993 -1.085 RESID 448 (I): N 115.630 115.630 117.208 -1.578 RESID 448 (I): HA 4.969 4.969 5.210 -0.241 RESID 448 (I): C 173.097 173.097 174.447 -1.350 RESID 448 (I): CA 58.813 58.813 58.707 0.106 RESID 448 (I): CB 41.425 41.425 42.653 -1.228 RESID 448 (I): H 7.946 7.946 8.736 -0.790 RESID 449 (D): N 121.577 121.577 123.535 -1.958 RESID 449 (D): HA 4.996 4.996 4.982 0.014 RESID 449 (D): C 176.268 176.268 174.935 1.333 RESID 449 (D): CA 51.643 51.643 52.172 -0.529 RESID 449 (D): CB 42.446 42.446 42.569 -0.123 RESID 449 (D): H 8.754 8.754 8.606 0.148 RESID 450 (W): N 125.397 125.397 126.964 -1.567 RESID 450 (W): HA 3.676 3.676 4.424 -0.748 RESID 450 (W): CA 60.033 60.033 57.635 2.398 RESID 450 (W): CB 28.325 28.325 28.842 -0.517 RESID 450 (W): H 8.797 8.797 8.860 -0.063 RESID 451 (I): N 124.531 124.531 122.460 2.071 RESID 451 (I): HA 4.010 4.010 3.817 0.193 RESID 451 (I): C 175.318 175.318 176.029 -0.711 RESID 451 (I): CA 60.491 60.491 61.159 -0.668 RESID 451 (I): CB 37.701 37.701 37.271 0.430 RESID 451 (I): H 8.273 8.273 7.673 0.600 RESID 452 (C): N 117.664 117.664 115.825 1.839 RESID 452 (C): HA 4.628 4.628 4.539 0.089 RESID 452 (C): C 174.202 174.202 173.268 0.934 RESID 452 (C): CA 57.840 57.840 57.753 0.087 RESID 452 (C): CB 29.961 29.961 30.832 -0.871 RESID 452 (C): H 7.285 7.285 7.157 0.128 RESID 453 (R): N 128.982 128.982 123.002 5.980 RESID 453 (R): HA 4.416 4.416 4.301 0.115 RESID 453 (R): C 174.678 174.678 176.212 -1.534 RESID 453 (R): CA 55.640 55.640 55.478 0.162 RESID 453 (R): CB 30.220 30.220 29.895 0.325 RESID 453 (R): H 10.215 10.215 8.613 1.602 RESID 454 (R): N 120.916 120.916 121.021 -0.105 RESID 454 (R): HA 4.356 4.356 4.366 -0.010 RESID 454 (R): C 173.386 173.386 175.417 -2.031 RESID 454 (R): CA 54.518 54.518 55.602 -1.085 RESID 454 (R): CB 31.606 31.606 30.745 0.861 RESID 454 (R): H 7.945 7.945 7.453 0.492 RESID 455 (E): N 112.822 112.822 121.496 -8.674 RESID 455 (E): HA 4.868 4.868 4.904 -0.036 RESID 455 (E): C 176.634 176.634 175.584 1.050 RESID 455 (E): CA 54.720 54.720 55.974 -1.254 RESID 455 (E): CB 32.356 32.356 31.090 1.266 RESID 455 (E): H 7.671 7.671 8.551 -0.880 RESID 456 (L): N 119.458 119.458 121.367 -1.909 RESID 456 (L): HA 4.853 4.853 4.926 -0.073 RESID 456 (L): CA 51.287 51.287 51.846 -0.559 RESID 456 (L): CB 46.628 46.628 44.915 1.713 RESID 456 (L): H 8.453 8.453 9.074 -0.621 RESID 457 (P): HA 4.530 4.530 4.474 0.056 RESID 457 (P): CA 62.479 62.479 62.145 0.334 RESID 457 (P): CB 32.473 32.473 32.155 0.318 RESID 458 (F): N 120.576 120.576 118.556 2.020 RESID 458 (F): CA 55.691 55.691 59.224 -3.533 RESID 458 (F): CB 36.917 36.917 37.853 -0.936 RESID 458 (F): H 8.320 8.320 8.302 0.018 RESID 459 (T): HA 4.079 4.079 4.151 -0.072 RESID 459 (T): C 177.026 177.026 176.366 0.660 RESID 459 (T): CA 64.501 64.501 65.019 -0.518 RESID 459 (T): CB 67.918 67.918 68.252 -0.334 RESID 460 (K): N 118.182 118.182 120.156 -1.974 RESID 460 (K): HA 4.454 4.454 4.329 0.125 RESID 460 (K): C 176.118 176.118 176.720 -0.602 RESID 460 (K): CA 56.535 56.535 57.855 -1.320 RESID 460 (K): CB 32.646 32.646 32.718 -0.072 RESID 460 (K): H 7.579 7.579 7.643 -0.064 RESID 461 (S): N 110.236 110.236 110.146 0.090 RESID 461 (S): HA 4.188 4.188 4.645 -0.457 RESID 461 (S): C 175.657 175.657 175.654 0.003 RESID 461 (S): CA 57.480 57.480 57.612 -0.132 RESID 461 (S): CB 65.325 65.325 62.634 2.691 RESID 461 (S): H 7.909 7.909 7.358 0.551 RESID 462 (A): N 125.683 125.683 126.115 -0.432 RESID 462 (A): HA 4.195 4.195 4.151 0.044 RESID 462 (A): C 176.529 176.529 178.119 -1.590 RESID 462 (A): CA 55.042 55.042 54.643 0.399 RESID 462 (A): CB 19.050 19.050 18.779 0.271 RESID 462 (A): H 7.239 7.239 7.491 -0.252 RESID 463 (H): N 113.243 113.243 113.020 0.223 RESID 463 (H): HA 4.528 4.528 4.510 0.018 RESID 463 (H): C 175.092 175.092 175.543 -0.451 RESID 463 (H): CA 56.056 56.056 56.244 -0.188 RESID 463 (H): CB 29.834 29.834 29.357 0.477 RESID 463 (H): H 8.861 8.861 8.487 0.374 RESID 464 (L): N 122.985 122.985 121.374 1.611 RESID 464 (L): HA 4.412 4.412 4.302 0.110 RESID 464 (L): C 175.610 175.610 175.769 -0.159 RESID 464 (L): CA 53.847 53.847 54.022 -0.175 RESID 464 (L): CB 42.179 42.179 42.861 -0.682 RESID 464 (L): H 7.357 7.357 7.301 0.056 RESID 465 (T): N 114.363 114.363 110.501 3.862 RESID 465 (T): HA 4.320 4.320 4.516 -0.196 RESID 465 (T): C 172.534 172.534 172.867 -0.333 RESID 465 (T): CA 58.703 58.703 60.523 -1.820 RESID 465 (T): CB 70.248 70.248 71.428 -1.180 RESID 465 (T): H 8.111 8.111 7.868 0.243 RESID 466 (N): N 116.730 116.730 120.318 -3.588 RESID 466 (N): HA 5.118 5.118 5.048 0.070 RESID 466 (N): CA 48.289 48.289 48.957 -0.668 RESID 466 (N): CB 40.163 40.163 40.596 -0.433 RESID 466 (N): H 8.156 8.156 8.180 -0.024 RESID 467 (P): HA 3.151 3.151 3.436 -0.285 RESID 467 (P): C 175.904 175.904 176.128 -0.224 RESID 467 (P): CA 63.989 63.989 63.552 0.437 RESID 467 (P): CB 32.526 32.526 31.766 0.760 RESID 468 (W): N 114.797 114.797 116.756 -1.959 RESID 468 (W): HA 5.066 5.066 4.550 0.516 RESID 468 (W): C 174.991 174.991 175.600 -0.609 RESID 468 (W): CA 54.548 54.548 56.002 -1.454 RESID 468 (W): CB 27.724 27.724 27.747 -0.022 RESID 468 (W): H 7.018 7.018 7.753 -0.735 RESID 469 (N): N 119.414 119.414 115.866 3.548 RESID 469 (N): HA 5.193 5.193 4.837 0.356 RESID 469 (N): C 174.466 174.466 175.460 -0.994 RESID 469 (N): CA 51.313 51.313 51.865 -0.552 RESID 469 (N): CB 37.523 37.523 39.955 -2.432 RESID 469 (N): H 7.746 7.746 7.545 0.201 RESID 470 (E): N 113.846 113.846 121.344 -7.498 RESID 470 (E): HA 3.829 3.829 4.348 -0.519 RESID 470 (E): C 174.775 174.775 175.728 -0.953 RESID 470 (E): CA 57.245 57.245 56.824 0.421 RESID 470 (E): CB 27.522 27.522 27.476 0.046 RESID 470 (E): H 8.640 8.640 8.665 -0.025 RESID 471 (H): N 108.193 108.193 112.639 -4.446 RESID 471 (H): HA 3.229 3.229 4.298 -1.069 RESID 471 (H): C 174.348 174.348 174.410 -0.062 RESID 471 (H): CA 58.844 58.844 57.518 1.326 RESID 471 (H): CB 27.130 27.130 27.907 -0.777 RESID 471 (H): H 7.338 7.338 7.394 -0.056 RESID 472 (K): N 118.919 118.919 118.725 0.194 RESID 472 (K): HA 4.452 4.452 4.506 -0.054 RESID 472 (K): CA 55.697 55.697 54.460 1.237 RESID 472 (K): CB 31.936 31.936 31.794 0.142 RESID 472 (K): H 7.445 7.445 7.991 -0.546 RESID 473 (P): HA 4.478 4.478 4.452 0.026 RESID 473 (P): CA 63.510 63.510 63.488 0.022 RESID 473 (P): CB 32.465 32.465 32.152 0.313 RESID 474 (V): N 123.919 123.919 120.702 3.217 RESID 474 (V): HA 3.903 3.903 3.701 0.202 RESID 474 (V): C 172.270 172.270 176.490 -4.220 RESID 474 (V): CA 63.669 63.669 64.237 -0.568 RESID 474 (V): CB 32.444 32.444 32.271 0.173 RESID 474 (V): H 8.191 8.191 8.025 0.166 RESID 475 (K): N 113.288 113.288 116.183 -2.895 RESID 475 (K): HA 3.473 3.473 4.168 -0.695 RESID 475 (K): C 175.108 175.108 176.600 -1.492 RESID 475 (K): CA 57.277 57.277 57.041 0.235 RESID 475 (K): CB 28.773 28.773 32.215 -3.442 RESID 475 (K): H 7.177 7.177 7.870 -0.693 RESID 476 (I): N 121.770 121.770 120.727 1.043 RESID 476 (I): HA 3.707 3.707 3.927 -0.220 RESID 476 (I): C 175.026 175.026 176.149 -1.123 RESID 476 (I): CA 61.678 61.678 61.844 -0.166 RESID 476 (I): CB 37.094 37.094 37.891 -0.797 RESID 476 (I): H 8.219 8.219 7.617 0.602 RESID 477 (G): N 113.319 113.319 107.428 5.891 RESID 477 (G): C 172.130 172.130 173.802 -1.672 RESID 477 (G): CA 45.654 45.654 44.351 1.303 RESID 477 (G): H 7.560 7.560 8.333 -0.773 RESID 478 (R): N 123.835 123.835 120.857 2.978 RESID 478 (R): HA 4.394 4.394 4.319 0.075 RESID 478 (R): C 175.161 175.161 176.615 -1.454 RESID 478 (R): CA 54.102 54.102 54.704 -0.602 RESID 478 (R): CB 31.940 31.940 30.948 0.992 RESID 478 (R): H 8.633 8.633 8.478 0.155 RESID 479 (D): N 118.261 118.261 116.858 1.403 RESID 479 (D): HA 4.117 4.117 4.605 -0.488 RESID 479 (D): C 178.271 178.271 177.574 0.697 RESID 479 (D): CA 56.800 56.800 54.471 2.329 RESID 479 (D): CB 44.009 44.009 40.588 3.421 RESID 479 (D): H 9.024 9.024 8.363 0.661 RESID 480 (G): N 118.424 118.424 109.326 9.098 RESID 480 (G): C 173.823 173.823 174.732 -0.909 RESID 480 (G): CA 45.333 45.333 45.733 -0.401 RESID 480 (G): H 9.769 9.769 9.074 0.695 RESID 481 (Q): N 122.776 122.776 120.964 1.812 RESID 481 (Q): HA 3.951 3.951 4.353 -0.402 RESID 481 (Q): C 174.972 174.972 175.143 -0.171 RESID 481 (Q): CA 56.047 56.047 54.741 1.306 RESID 481 (Q): CB 29.422 29.422 29.468 -0.046 RESID 481 (Q): H 8.226 8.226 7.681 0.545 RESID 482 (E): N 130.376 130.376 127.443 2.933 RESID 482 (E): HA 4.449 4.449 3.810 0.639 RESID 482 (E): C 177.101 177.101 175.709 1.392 RESID 482 (E): CA 56.839 56.839 55.515 1.324 RESID 482 (E): H 9.098 9.098 8.624 0.474 RESID 483 (I): N 126.412 126.412 126.974 -0.562 RESID 483 (I): HA 3.918 3.918 4.152 -0.234 RESID 483 (I): C 173.089 173.089 175.264 -2.175 RESID 483 (I): CA 60.178 60.178 60.830 -0.652 RESID 483 (I): CB 39.723 39.723 39.302 0.421 RESID 483 (I): H 8.444 8.444 8.206 0.238 RESID 484 (E): N 129.557 129.557 124.493 5.064 RESID 484 (E): HA 1.320 1.320 1.895 -0.575 RESID 484 (E): C 173.486 173.486 177.332 -3.846 RESID 484 (E): CA 57.090 57.090 55.638 1.452 RESID 484 (E): CB 29.351 29.351 30.640 -1.289 RESID 484 (E): H 6.121 6.121 7.889 -1.768 RESID 485 (L): N 123.598 123.598 125.695 -2.097 RESID 485 (L): HA 3.889 3.889 4.244 -0.355 RESID 485 (L): C 178.027 178.027 177.948 0.079 RESID 485 (L): CA 59.850 59.850 58.525 1.325 RESID 485 (L): CB 43.257 43.257 41.907 1.351 RESID 485 (L): H 5.797 5.797 8.271 -2.474 RESID 486 (E): N 123.325 123.325 116.099 7.226 RESID 486 (E): HA 3.879 3.879 3.939 -0.060 RESID 486 (E): C 178.236 178.236 178.814 -0.578 RESID 486 (E): CA 59.841 59.841 58.871 0.970 RESID 486 (E): CB 28.316 28.316 28.324 -0.008 RESID 486 (E): H 8.935 8.935 8.753 0.182 RESID 487 (C): N 121.625 121.625 119.682 1.943 RESID 487 (C): HA 3.757 3.757 4.098 -0.341 RESID 487 (C): C 175.782 175.782 176.856 -1.074 RESID 487 (C): CA 61.972 61.972 61.747 0.225 RESID 487 (C): CB 25.537 25.537 26.747 -1.210 RESID 487 (C): H 8.172 8.172 7.811 0.361 RESID 488 (G): N 105.717 105.717 106.484 -0.767 RESID 488 (G): C 174.061 174.061 174.375 -0.314 RESID 488 (G): CA 45.594 45.594 46.340 -0.746 RESID 488 (G): H 8.561 8.561 8.138 0.423 RESID 489 (T): N 118.467 118.467 117.947 0.520 RESID 489 (T): HA 3.298 3.298 3.737 -0.439 RESID 489 (T): C 175.097 175.097 176.287 -1.190 RESID 489 (T): CA 67.528 67.528 66.756 0.772 RESID 489 (T): CB 68.747 68.747 68.590 0.157 RESID 489 (T): H 7.586 7.586 7.296 0.290 RESID 490 (Q): N 117.225 117.225 119.786 -2.561 RESID 490 (Q): HA 3.647 3.647 3.939 -0.292 RESID 490 (Q): C 178.779 178.779 178.310 0.469 RESID 490 (Q): CA 58.612 58.612 58.679 -0.067 RESID 490 (Q): CB 28.322 28.322 28.254 0.068 RESID 490 (Q): H 7.846 7.846 7.571 0.275 RESID 491 (L): N 120.185 120.185 119.176 1.009 RESID 491 (L): HA 3.643 3.643 3.760 -0.117 RESID 491 (L): C 178.354 178.354 178.792 -0.438 RESID 491 (L): CA 57.801 57.801 57.723 0.078 RESID 491 (L): CB 41.620 41.620 41.101 0.519 RESID 491 (L): H 8.188 8.188 7.148 1.040 RESID 492 (C): N 115.095 115.095 115.279 -0.184 RESID 492 (C): HA 3.681 3.681 3.824 -0.143 RESID 492 (C): C 177.797 177.797 176.565 1.232 RESID 492 (C): CA 64.202 64.202 62.569 1.633 RESID 492 (C): CB 27.535 27.535 26.879 0.656 RESID 492 (C): H 7.647 7.647 7.250 0.397 RESID 493 (L): N 117.907 117.907 116.887 1.020 RESID 493 (L): HA 4.119 4.119 4.273 -0.154 RESID 493 (L): C 177.479 177.479 177.761 -0.282 RESID 493 (L): CA 56.568 56.568 56.001 0.567 RESID 493 (L): CB 41.404 41.404 42.042 -0.638 RESID 493 (L): H 7.649 7.649 7.136 0.512 RESID 494 (L): N 118.457 118.457 115.334 3.123 RESID 494 (L): HA 4.210 4.210 4.482 -0.272 RESID 494 (L): C 178.155 178.155 177.067 1.088 RESID 494 (L): CA 55.649 55.649 54.568 1.081 RESID 494 (L): CB 43.837 43.837 42.239 1.598 RESID 494 (L): H 7.559 7.559 7.197 0.362 RESID 495 (F): N 117.017 117.017 120.702 -3.685 RESID 495 (F): HA 4.249 4.249 4.482 -0.233 RESID 495 (F): CA 58.019 58.019 57.406 0.613 RESID 495 (F): CB 38.803 38.803 38.962 -0.159 RESID 495 (F): H 7.297 7.297 7.566 -0.269 RESID 496 (P): HA 4.790 4.790 4.725 0.065 RESID 496 (P): CA 60.936 60.936 61.470 -0.534 RESID 496 (P): CB 30.646 30.646 31.603 -0.957 RESID 497 (P): HA 4.487 4.487 4.540 -0.053 RESID 497 (P): C 177.429 177.429 177.206 0.223 RESID 497 (P): CA 62.386 62.386 62.452 -0.066 RESID 497 (P): CB 32.199 32.199 32.683 -0.484 RESID 498 (D): N 122.191 122.191 119.547 2.644 RESID 498 (D): HA 4.560 4.560 4.468 0.092 RESID 498 (D): C 176.583 176.583 177.632 -1.049 RESID 498 (D): CA 55.116 55.116 54.542 0.574 RESID 498 (D): CB 42.236 42.236 39.967 2.269 RESID 498 (D): H 8.708 8.708 8.794 -0.086 RESID 499 (E): N 120.236 120.236 119.773 0.463 RESID 499 (E): HA 4.330 4.330 4.184 0.146 RESID 499 (E): C 176.304 176.304 178.446 -2.142 RESID 499 (E): CA 56.341 56.341 58.558 -2.217 RESID 499 (E): CB 30.082 30.082 28.713 1.369 RESID 499 (E): H 8.590 8.590 8.794 -0.204 RESID 500 (S): N 116.795 116.795 115.655 1.140 RESID 500 (S): HA 4.442 4.442 4.364 0.078 RESID 500 (S): C 174.292 174.292 175.424 -1.132 RESID 500 (S): CA 58.382 58.382 59.797 -1.415 RESID 500 (S): CB 63.744 63.744 62.920 0.824 RESID 500 (S): H 8.297 8.297 7.707 0.590 RESID 501 (I): N 121.975 121.975 121.185 0.790 RESID 501 (I): HA 4.231 4.231 3.893 0.338 RESID 501 (I): C 175.043 175.043 176.428 -1.385 RESID 501 (I): CA 60.977 60.977 62.663 -1.686 RESID 501 (I): CB 38.957 38.957 38.212 0.745 RESID 501 (I): H 8.053 8.053 7.625 0.428 N HA C CA CB H RESID 350 (K): ----- 0.125 ----- -0.031 0.727 ----- RESID 351 (L): -0.686 -0.157 -0.164 -0.194 0.274 -0.332 RESID 352 (K): -2.303 -0.244 0.212 1.006 0.498 -0.509 RESID 353 (S): -1.483 0.030 0.259 0.014 0.226 0.315 RESID 354 (V): 0.948 0.064 -0.810 -1.686 0.076 -0.219 RESID 355 (L): -2.442 -0.326 -1.447 -1.858 1.225 0.166 RESID 356 (Q): 2.580 -0.254 -1.196 -0.699 -0.260 -0.832 RESID 357 (D): 4.158 -0.517 -0.816 1.123 -3.161 1.206 RESID 358 (A): -3.650 -0.074 1.525 0.042 0.111 -0.957 RESID 359 (R): -4.254 0.032 -1.004 -0.952 1.574 -0.499 RESID 360 (F): -1.460 -0.098 -0.413 -0.464 1.930 0.821 RESID 361 (F): -0.808 -0.220 -1.054 -0.097 -0.488 -0.378 RESID 362 (L): -0.324 -0.043 -0.722 -0.925 1.237 -0.095 RESID 363 (I): 0.982 0.094 0.564 -3.011 -2.885 -0.007 RESID 364 (K): 0.636 0.190 -1.802 -3.209 -4.780 0.738 RESID 365 (S): -9.600 -1.000 3.195 -3.583 0.252 -1.975 RESID 366 (N): 3.950 0.046 ----- 0.722 -0.714 1.077 RESID 367 (N): -3.481 0.217 ----- -0.214 0.197 0.372 RESID 368 (H): ----- -0.147 2.251 0.230 1.349 ----- RESID 369 (E): 4.646 -0.179 1.169 2.205 -0.256 1.223 RESID 370 (N): -0.051 0.339 0.915 -0.946 -1.236 1.072 RESID 371 (V): 2.003 -0.048 0.356 1.029 -0.920 -0.627 RESID 372 (S): 1.634 -0.079 1.001 0.755 -0.985 0.475 RESID 373 (L): 2.502 0.054 0.851 1.154 0.208 0.191 RESID 374 (A): 1.816 0.237 3.683 0.864 1.865 0.436 RESID 375 (K): 3.283 -0.482 -0.821 0.922 1.390 0.652 RESID 376 (A): 0.048 0.071 0.966 -0.096 0.890 0.165 RESID 377 (K): -2.817 0.073 0.034 0.306 1.222 0.878 RESID 378 (G): 0.619 ----- 1.497 1.926 ----- 0.033 RESID 379 (V): -1.633 0.282 0.313 -1.052 2.072 -0.602 RESID 380 (W): -5.773 0.342 0.090 0.117 0.517 0.087 RESID 381 (S): 4.554 ----- -2.805 1.747 3.394 -1.413 RESID 382 (T): 0.779 0.586 ----- -1.873 -0.016 1.215 RESID 383 (L): 2.139 0.096 ----- -0.492 -0.840 -0.774 RESID 384 (P): ----- 0.078 1.301 1.841 0.869 ----- RESID 385 (V): -2.832 -0.034 0.407 0.025 -0.105 0.272 RESID 386 (N): 1.580 0.001 -0.953 -0.826 -0.405 -0.530 RESID 387 (E): 5.377 -0.281 -0.430 -0.442 0.232 0.305 RESID 388 (K): -3.079 0.141 0.281 -0.274 0.066 -0.213 RESID 389 (K): -1.189 -0.072 0.248 0.284 0.174 -0.223 RESID 390 (L): 0.914 0.105 0.005 0.522 0.107 0.322 RESID 391 (N): 0.512 0.287 0.289 0.710 -0.387 0.379 RESID 392 (L): -1.317 -0.110 ----- 0.323 -0.179 -0.259 RESID 393 (A): 1.606 -0.009 -0.124 0.415 0.011 0.268 RESID 394 (F): -0.092 -0.218 0.230 0.611 -0.212 1.287 RESID 395 (R): -3.272 -0.026 -0.373 0.004 0.976 -0.332 RESID 396 (S): -1.797 0.122 -0.147 -0.021 1.028 -0.078 RESID 397 (A): 3.141 0.080 1.160 0.075 0.513 0.685 RESID 398 (R): 1.802 -0.089 1.533 -0.208 -0.510 0.191 RESID 399 (S): 0.249 -0.020 -0.449 -1.178 -0.418 -0.780 RESID 400 (V): 4.551 -0.458 -0.951 0.193 -1.599 0.243 RESID 401 (I): 2.291 ----- -0.893 -1.766 -2.461 0.101 RESID 402 (L): -0.837 0.004 ----- -1.546 0.368 -0.038 RESID 403 (I): 1.611 -0.197 -0.769 0.441 0.123 -0.180 RESID 404 (F): -2.606 ----- 2.254 0.426 2.058 -0.704 RESID 405 (S): 0.094 0.559 1.876 -1.315 -2.410 0.887 RESID 406 (V): 9.377 -0.839 0.747 2.774 -1.369 1.505 RESID 407 (R): 5.058 0.325 -2.463 -1.851 1.647 0.952 RESID 408 (E): 3.800 -0.136 -0.984 1.622 -1.838 0.359 RESID 409 (S): -0.236 -0.245 0.219 0.990 -0.138 0.510 RESID 410 (G): 0.752 ----- -1.156 0.204 ----- 0.800 RESID 411 (K): -4.449 -0.345 -2.543 -1.405 4.365 -0.611 RESID 412 (F): -7.594 0.392 0.899 -1.654 3.144 -0.129 RESID 413 (Q): -1.273 -0.208 -2.615 2.734 -1.167 -0.575 RESID 414 (G): -3.154 ----- 0.227 -0.763 ----- -0.518 RESID 415 (F): -3.448 0.069 0.443 1.762 0.147 1.480 RESID 416 (A): 2.851 -0.040 -1.370 -0.642 2.135 0.227 RESID 417 (R): -1.337 0.222 0.360 -0.943 0.639 0.271 RESID 418 (L): 0.785 0.116 0.717 0.397 2.432 0.301 RESID 419 (S): -1.098 0.508 -0.795 -1.792 0.799 0.282 RESID 420 (S): 3.025 -0.178 -1.678 0.689 2.512 0.274 RESID 421 (E): -6.824 0.250 1.183 -0.466 1.097 -0.650 RESID 422 (S): 4.499 -1.282 0.081 -1.494 -2.183 0.874 RESID 423 (H): -2.351 0.080 ----- -1.053 -0.653 0.508 RESID 424 (H): ----- ----- ----- 1.997 0.928 ----- RESID 425 (G): 1.451 ----- ----- 1.011 ----- 2.016 RESID 426 (G): 0.742 ----- ----- -0.554 ----- 0.940 RESID 427 (S): 1.140 -0.098 ----- 0.350 -1.189 -0.085 RESID 428 (P): ----- -0.329 ----- 0.514 -0.337 ----- RESID 429 (I): 3.298 -0.339 ----- -2.242 -0.756 -0.112 RESID 430 (H): 3.756 0.167 0.153 -0.772 0.019 -0.166 RESID 431 (W): -1.196 -0.099 0.087 -0.003 1.403 -0.207 RESID 432 (V): 1.395 -0.090 1.786 0.726 -0.520 1.432 RESID 433 (L): 1.553 0.020 ----- -1.106 0.602 0.509 RESID 434 (P): ----- -0.038 -1.236 -0.384 0.290 ----- RESID 435 (A): 1.120 -0.054 ----- 0.231 -0.820 -0.080 RESID 436 (G): 0.406 ----- -0.501 -0.054 ----- 0.108 RESID 437 (M): 0.460 -0.020 0.297 -0.336 0.079 0.198 RESID 438 (S): -0.166 -0.055 ----- -0.584 -0.272 -0.654 RESID 439 (A): -2.218 -0.353 ----- 0.723 -0.876 -0.060 RESID 440 (K): ----- -0.046 0.700 -0.378 0.240 ----- RESID 441 (M): 2.843 -0.329 -1.211 1.940 -0.157 -0.038 RESID 442 (L): -1.012 -0.107 -0.953 -0.670 -1.582 -0.700 RESID 443 (G): 1.188 ----- -0.815 0.793 ----- -0.594 RESID 444 (G): -1.242 ----- ----- 0.276 ----- 0.338 RESID 445 (V): 2.023 0.450 0.650 -1.582 1.810 0.929 RESID 446 (F): 4.673 -0.851 0.467 3.241 -0.396 1.603 RESID 447 (K): -0.197 0.108 -0.860 -0.764 -0.254 -1.085 RESID 448 (I): -1.578 -0.241 -1.350 0.106 -1.228 -0.790 RESID 449 (D): -1.958 0.014 1.333 -0.529 -0.123 0.148 RESID 450 (W): -1.567 -0.748 ----- 2.398 -0.517 -0.063 RESID 451 (I): 2.071 0.193 -0.711 -0.668 0.430 0.600 RESID 452 (C): 1.839 0.089 0.934 0.087 -0.871 0.128 RESID 453 (R): 5.980 0.115 -1.534 0.162 0.325 1.602 RESID 454 (R): -0.105 -0.010 -2.031 -1.085 0.861 0.492 RESID 455 (E): -8.674 -0.036 1.050 -1.254 1.266 -0.880 RESID 456 (L): -1.909 -0.073 ----- -0.559 1.713 -0.621 RESID 457 (P): ----- 0.056 ----- 0.334 0.318 ----- RESID 458 (F): 2.020 ----- ----- -3.533 -0.936 0.018 RESID 459 (T): ----- -0.072 0.660 -0.518 -0.334 ----- RESID 460 (K): -1.974 0.125 -0.602 -1.320 -0.072 -0.064 RESID 461 (S): 0.090 -0.457 0.003 -0.132 2.691 0.551 RESID 462 (A): -0.432 0.044 -1.590 0.399 0.271 -0.252 RESID 463 (H): 0.223 0.018 -0.451 -0.188 0.477 0.374 RESID 464 (L): 1.611 0.110 -0.159 -0.175 -0.682 0.056 RESID 465 (T): 3.862 -0.196 -0.333 -1.820 -1.180 0.243 RESID 466 (N): -3.588 0.070 ----- -0.668 -0.433 -0.024 RESID 467 (P): ----- -0.285 -0.224 0.437 0.760 ----- RESID 468 (W): -1.959 0.516 -0.609 -1.454 -0.022 -0.735 RESID 469 (N): 3.548 0.356 -0.994 -0.552 -2.432 0.201 RESID 470 (E): -7.498 -0.519 -0.953 0.421 0.046 -0.025 RESID 471 (H): -4.446 -1.069 -0.062 1.326 -0.777 -0.056 RESID 472 (K): 0.194 -0.054 ----- 1.237 0.142 -0.546 RESID 473 (P): ----- 0.026 ----- 0.022 0.313 ----- RESID 474 (V): 3.217 0.202 -4.220 -0.568 0.173 0.166 RESID 475 (K): -2.895 -0.695 -1.492 0.235 -3.442 -0.693 RESID 476 (I): 1.043 -0.220 -1.123 -0.166 -0.797 0.602 RESID 477 (G): 5.891 ----- -1.672 1.303 ----- -0.773 RESID 478 (R): 2.978 0.075 -1.454 -0.602 0.992 0.155 RESID 479 (D): 1.403 -0.488 0.697 2.329 3.421 0.661 RESID 480 (G): 9.098 ----- -0.909 -0.401 ----- 0.695 RESID 481 (Q): 1.812 -0.402 -0.171 1.306 -0.046 0.545 RESID 482 (E): 2.933 0.639 1.392 1.324 ----- 0.474 RESID 483 (I): -0.562 -0.234 -2.175 -0.652 0.421 0.238 RESID 484 (E): 5.064 -0.575 -3.846 1.452 -1.289 -1.768 RESID 485 (L): -2.097 -0.355 0.079 1.325 1.351 -2.474 RESID 486 (E): 7.226 -0.060 -0.578 0.970 -0.008 0.182 RESID 487 (C): 1.943 -0.341 -1.074 0.225 -1.210 0.361 RESID 488 (G): -0.767 ----- -0.314 -0.746 ----- 0.423 RESID 489 (T): 0.520 -0.439 -1.190 0.772 0.157 0.290 RESID 490 (Q): -2.561 -0.292 0.469 -0.067 0.068 0.275 RESID 491 (L): 1.009 -0.117 -0.438 0.078 0.519 1.040 RESID 492 (C): -0.184 -0.143 1.232 1.633 0.656 0.397 RESID 493 (L): 1.020 -0.154 -0.282 0.567 -0.638 0.512 RESID 494 (L): 3.123 -0.272 1.088 1.081 1.598 0.362 RESID 495 (F): -3.685 -0.233 ----- 0.613 -0.159 -0.269 RESID 496 (P): ----- 0.065 ----- -0.534 -0.957 ----- RESID 497 (P): ----- -0.053 0.223 -0.066 -0.484 ----- RESID 498 (D): 2.644 0.092 -1.049 0.574 2.269 -0.086 RESID 499 (E): 0.463 0.146 -2.142 -2.217 1.369 -0.204 RESID 500 (S): 1.140 0.078 -1.132 -1.415 0.824 0.590 RESID 501 (I): 0.790 0.338 -1.385 -1.686 0.745 0.428 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 139 Average Difference: -0.345 +/- 3.149 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 157 Average Difference: 0.076 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 124 Average Difference: 0.233 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 153 Average Difference: 0.051 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 141 Average Difference: -0.129 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 139 Average Difference: -0.116 +/- 0.697 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.138 0.147 RESID 348 (T): CA 62.540 62.540 63.228 -0.688 RESID 348 (T): CB 69.602 69.602 68.569 1.033 RESID 350 (K): HA 4.170 4.170 4.251 -0.081 RESID 350 (K): CA 58.474 58.474 58.156 0.318 RESID 350 (K): CB 32.279 32.279 32.366 -0.087 RESID 351 (L): N 120.213 120.213 122.066 -1.853 RESID 351 (L): HA 4.100 4.100 4.249 -0.149 RESID 351 (L): C 177.903 177.903 178.270 -0.367 RESID 351 (L): CA 57.512 57.512 57.134 0.378 RESID 351 (L): CB 41.589 41.589 41.718 -0.129 RESID 351 (L): H 8.024 8.024 7.881 0.143 RESID 352 (K): N 116.917 116.917 119.466 -2.549 RESID 352 (K): HA 3.787 3.787 3.925 -0.138 RESID 352 (K): C 179.038 179.038 178.638 0.400 RESID 352 (K): CA 59.975 59.975 58.969 1.006 RESID 352 (K): CB 31.965 31.965 31.599 0.366 RESID 352 (K): H 8.058 8.058 8.603 -0.545 RESID 353 (S): N 112.249 112.249 113.980 -1.731 RESID 353 (S): HA 4.260 4.260 4.219 0.041 RESID 353 (S): C 176.897 176.897 176.565 0.332 RESID 353 (S): CA 61.161 61.161 61.257 -0.096 RESID 353 (S): CB 63.077 63.077 62.839 0.238 RESID 353 (S): H 7.844 7.844 7.663 0.181 RESID 354 (V): N 119.186 119.186 119.008 0.178 RESID 354 (V): HA 4.017 4.017 3.984 0.033 RESID 354 (V): C 176.094 176.094 176.666 -0.572 RESID 354 (V): CA 63.999 63.999 65.331 -1.332 RESID 354 (V): CB 31.878 31.878 31.933 -0.055 RESID 354 (V): H 7.685 7.685 8.135 -0.450 RESID 355 (L): N 115.840 115.840 118.069 -2.229 RESID 355 (L): HA 4.037 4.037 4.282 -0.245 RESID 355 (L): C 177.550 177.550 178.347 -0.797 RESID 355 (L): CA 54.949 54.949 56.814 -1.865 RESID 355 (L): CB 41.746 41.746 40.708 1.038 RESID 355 (L): H 7.422 7.422 7.378 0.044 RESID 356 (Q): N 119.443 119.443 115.502 3.941 RESID 356 (Q): HA 3.962 3.962 4.228 -0.266 RESID 356 (Q): C 175.804 175.804 177.011 -1.207 RESID 356 (Q): CA 57.267 57.267 57.612 -0.346 RESID 356 (Q): CB 28.681 28.681 29.165 -0.484 RESID 356 (Q): H 7.068 7.068 7.652 -0.584 RESID 357 (D): N 121.863 121.863 117.671 4.192 RESID 357 (D): HA 4.309 4.309 4.825 -0.516 RESID 357 (D): C 173.997 173.997 175.052 -1.055 RESID 357 (D): CA 55.237 55.237 54.158 1.079 RESID 357 (D): CB 40.328 40.328 43.539 -3.211 RESID 357 (D): H 9.042 9.042 7.950 1.092 RESID 358 (A): N 119.763 119.763 123.744 -3.981 RESID 358 (A): HA 4.611 4.611 4.554 0.057 RESID 358 (A): C 177.500 177.500 176.042 1.458 RESID 358 (A): CA 51.476 51.476 51.778 -0.302 RESID 358 (A): CB 20.108 20.108 19.788 0.320 RESID 358 (A): H 6.955 6.955 8.061 -1.106 RESID 359 (R): N 114.874 114.874 119.032 -4.158 RESID 359 (R): HA 4.623 4.623 4.602 0.021 RESID 359 (R): C 174.269 174.269 175.305 -1.036 RESID 359 (R): CA 54.279 54.279 55.229 -0.950 RESID 359 (R): CB 33.639 33.639 32.060 1.579 RESID 359 (R): H 7.749 7.749 8.260 -0.511 RESID 360 (F): N 119.607 119.607 121.107 -1.500 RESID 360 (F): HA 5.268 5.268 5.360 -0.092 RESID 360 (F): C 174.957 174.957 175.291 -0.334 RESID 360 (F): CA 56.423 56.423 56.849 -0.426 RESID 360 (F): CB 43.358 43.358 41.303 2.055 RESID 360 (F): H 8.975 8.975 8.189 0.786 RESID 361 (F): N 119.346 119.346 120.384 -1.038 RESID 361 (F): HA 4.929 4.929 5.302 -0.373 RESID 361 (F): C 173.329 173.329 174.433 -1.104 RESID 361 (F): CA 56.478 56.478 56.466 0.012 RESID 361 (F): CB 42.471 42.471 43.043 -0.572 RESID 361 (F): H 9.111 9.111 9.481 -0.370 RESID 362 (L): N 125.607 125.607 125.814 -0.207 RESID 362 (L): HA 4.604 4.604 4.645 -0.041 RESID 362 (L): C 174.016 174.016 174.714 -0.698 RESID 362 (L): CA 54.128 54.128 54.954 -0.826 RESID 362 (L): CB 44.265 44.265 43.009 1.256 RESID 362 (L): H 9.005 9.005 9.215 -0.210 RESID 363 (I): N 129.378 129.378 128.334 1.044 RESID 363 (I): HA 4.538 4.538 4.432 0.106 RESID 363 (I): C 175.051 175.051 174.545 0.506 RESID 363 (I): CA 55.741 55.741 58.782 -3.041 RESID 363 (I): CB 37.090 37.090 39.792 -2.702 RESID 363 (I): H 8.980 8.980 8.969 0.011 RESID 364 (K): N 125.419 125.419 124.908 0.511 RESID 364 (K): HA 5.481 5.481 5.213 0.268 RESID 364 (K): C 173.706 173.706 175.516 -1.810 RESID 364 (K): CA 50.279 50.279 53.550 -3.271 RESID 364 (K): CB 31.234 31.234 36.036 -4.802 RESID 364 (K): H 9.255 9.255 8.522 0.733 RESID 365 (S): N 105.270 105.270 114.670 -9.400 RESID 365 (S): HA 3.830 3.830 4.801 -0.971 RESID 365 (S): C 176.937 176.937 173.696 3.241 RESID 365 (S): CA 53.266 53.266 56.819 -3.553 RESID 365 (S): CB 66.038 66.038 65.715 0.323 RESID 365 (S): H 6.465 6.465 8.369 -1.904 RESID 366 (N): N 127.222 127.222 122.638 4.584 RESID 366 (N): HA 4.750 4.750 4.690 0.060 RESID 366 (N): CA 54.382 54.382 54.129 0.253 RESID 366 (N): CB 38.115 38.115 39.107 -0.992 RESID 366 (N): H 10.060 10.060 9.021 1.039 RESID 367 (N): N 112.125 112.125 115.005 -2.880 RESID 367 (N): HA 5.078 5.078 4.882 0.196 RESID 367 (N): CA 51.938 51.938 52.430 -0.492 RESID 367 (N): CB 41.274 41.274 40.395 0.879 RESID 367 (N): H 8.180 8.180 7.809 0.371 RESID 368 (H): HA 4.333 4.333 4.437 -0.104 RESID 368 (H): C 178.715 178.715 176.944 1.771 RESID 368 (H): CA 59.472 59.472 59.599 -0.127 RESID 368 (H): CB 31.436 31.436 29.951 1.485 RESID 369 (E): N 124.076 124.076 119.207 4.869 RESID 369 (E): HA 4.074 4.074 4.210 -0.136 RESID 369 (E): C 180.139 180.139 179.147 0.992 RESID 369 (E): CA 61.829 61.829 59.606 2.223 RESID 369 (E): CB 28.763 28.763 28.987 -0.224 RESID 369 (E): H 10.248 10.248 9.056 1.192 RESID 370 (N): N 118.192 118.192 118.365 -0.173 RESID 370 (N): HA 5.215 5.215 4.879 0.336 RESID 370 (N): C 178.685 178.685 177.942 0.743 RESID 370 (N): CA 55.950 55.950 57.001 -1.051 RESID 370 (N): CB 37.157 37.157 38.705 -1.548 RESID 370 (N): H 9.055 9.055 7.859 1.196 RESID 371 (V): N 121.762 121.762 120.734 1.028 RESID 371 (V): HA 3.969 3.969 3.740 0.229 RESID 371 (V): C 177.322 177.322 177.458 -0.136 RESID 371 (V): CA 66.705 66.705 67.120 -0.415 RESID 371 (V): CB 30.971 30.971 31.808 -0.837 RESID 371 (V): H 7.195 7.195 7.772 -0.577 RESID 372 (S): N 117.428 117.428 115.570 1.858 RESID 372 (S): HA 4.056 4.056 4.138 -0.082 RESID 372 (S): C 177.806 177.806 176.857 0.949 RESID 372 (S): CA 62.119 62.119 61.529 0.591 RESID 372 (S): CB 62.027 62.027 63.249 -1.222 RESID 372 (S): H 8.386 8.386 8.295 0.091 RESID 373 (L): N 125.046 125.046 122.645 2.401 RESID 373 (L): HA 4.207 4.207 4.172 0.035 RESID 373 (L): C 178.848 178.848 177.977 0.871 RESID 373 (L): CA 58.703 58.703 57.713 0.990 RESID 373 (L): CB 42.351 42.351 41.840 0.511 RESID 373 (L): H 8.475 8.475 7.951 0.524 RESID 374 (A): N 123.286 123.286 121.506 1.780 RESID 374 (A): HA 4.816 4.816 4.589 0.227 RESID 374 (A): C 183.318 183.318 179.717 3.601 RESID 374 (A): CA 56.193 56.193 55.307 0.886 RESID 374 (A): CB 21.213 21.213 19.364 1.849 RESID 374 (A): H 8.740 8.740 8.251 0.489 RESID 375 (K): N 120.307 120.307 117.151 3.156 RESID 375 (K): HA 3.166 3.166 3.680 -0.514 RESID 375 (K): C 177.408 177.408 178.251 -0.843 RESID 375 (K): CA 59.449 59.449 58.536 0.913 RESID 375 (K): CB 32.737 32.737 31.373 1.364 RESID 375 (K): H 8.393 8.393 7.817 0.576 RESID 376 (A): N 121.591 121.591 121.630 -0.039 RESID 376 (A): HA 4.259 4.259 4.176 0.083 RESID 376 (A): C 180.136 180.136 179.167 0.969 RESID 376 (A): CA 54.240 54.240 54.373 -0.133 RESID 376 (A): CB 19.323 19.323 18.429 0.894 RESID 376 (A): H 7.691 7.691 7.600 0.091 RESID 377 (K): N 113.573 113.573 115.677 -2.104 RESID 377 (K): HA 4.497 4.497 4.458 0.039 RESID 377 (K): C 177.469 177.469 177.592 -0.123 RESID 377 (K): CA 55.804 55.804 55.437 0.367 RESID 377 (K): CB 34.569 34.569 33.658 0.911 RESID 377 (K): H 8.661 8.661 7.623 1.038 RESID 378 (G): N 110.593 110.593 108.795 1.798 RESID 378 (G): C 174.883 174.883 173.153 1.730 RESID 378 (G): CA 48.078 48.078 45.997 2.081 RESID 378 (G): H 8.507 8.507 8.422 0.085 RESID 379 (V): N 109.376 109.376 110.821 -1.445 RESID 379 (V): HA 5.845 5.845 5.580 0.265 RESID 379 (V): C 174.006 174.006 173.672 0.334 RESID 379 (V): CA 57.896 57.896 59.003 -1.107 RESID 379 (V): CB 37.372 37.372 35.319 2.053 RESID 379 (V): H 7.177 7.177 7.839 -0.662 RESID 380 (W): N 114.912 114.912 120.430 -5.518 RESID 380 (W): HA 5.597 5.597 5.272 0.325 RESID 380 (W): C 173.146 173.146 173.239 -0.093 RESID 380 (W): CA 56.650 56.650 56.861 -0.211 RESID 380 (W): CB 34.891 34.891 34.273 0.618 RESID 380 (W): H 8.967 8.967 8.736 0.231 RESID 381 (S): N 121.164 121.164 116.090 5.074 RESID 381 (S): C 169.071 169.071 172.104 -3.033 RESID 381 (S): CA 58.171 58.171 56.902 1.269 RESID 381 (S): CB 67.410 67.410 65.623 1.787 RESID 381 (S): H 5.088 5.088 6.542 -1.454 RESID 382 (T): N 118.263 118.263 115.865 2.398 RESID 382 (T): HA 4.808 4.808 4.203 0.605 RESID 382 (T): CA 58.014 58.014 59.907 -1.893 RESID 382 (T): CB 70.265 70.265 70.342 -0.077 RESID 382 (T): H 9.358 9.358 8.242 1.116 RESID 383 (L): N 122.995 122.995 121.229 1.766 RESID 383 (L): HA 4.646 4.646 4.414 0.232 RESID 383 (L): CA 53.693 53.693 54.446 -0.753 RESID 383 (L): CB 40.472 40.472 41.193 -0.721 RESID 383 (L): H 7.922 7.922 8.650 -0.728 RESID 384 (P): HA 4.412 4.412 4.177 0.235 RESID 384 (P): C 179.424 179.424 178.792 0.632 RESID 384 (P): CA 66.970 66.970 65.703 1.267 RESID 384 (P): CB 32.528 32.528 31.753 0.775 RESID 385 (V): N 117.084 117.084 116.819 0.265 RESID 385 (V): HA 3.764 3.764 3.871 -0.107 RESID 385 (V): C 178.457 178.457 177.213 1.244 RESID 385 (V): CA 66.430 66.430 65.108 1.322 RESID 385 (V): CB 31.373 31.373 31.866 -0.493 RESID 385 (V): H 8.428 8.428 8.117 0.311 RESID 386 (N): N 119.648 119.648 118.581 1.067 RESID 386 (N): HA 4.633 4.633 4.580 0.053 RESID 386 (N): C 176.591 176.591 177.647 -1.056 RESID 386 (N): CA 54.530 54.530 55.640 -1.110 RESID 386 (N): CB 37.895 37.895 38.175 -0.280 RESID 386 (N): H 7.325 7.325 7.938 -0.613 RESID 387 (E): N 125.658 125.658 120.307 5.351 RESID 387 (E): HA 3.854 3.854 4.107 -0.253 RESID 387 (E): C 177.917 177.917 178.370 -0.453 RESID 387 (E): CA 59.232 59.232 59.611 -0.379 RESID 387 (E): CB 29.608 29.608 29.376 0.232 RESID 387 (E): H 8.986 8.986 8.608 0.378 RESID 388 (K): N 116.892 116.892 120.354 -3.462 RESID 388 (K): HA 4.156 4.156 3.957 0.199 RESID 388 (K): C 178.772 178.772 178.409 0.363 RESID 388 (K): CA 59.415 59.415 59.825 -0.410 RESID 388 (K): CB 32.312 32.312 32.257 0.055 RESID 388 (K): H 7.490 7.490 7.781 -0.291 RESID 389 (K): N 118.355 118.355 119.454 -1.099 RESID 389 (K): HA 4.004 4.004 4.037 -0.033 RESID 389 (K): C 179.471 179.471 179.269 0.202 RESID 389 (K): CA 59.629 59.629 59.377 0.252 RESID 389 (K): CB 32.627 32.627 32.395 0.232 RESID 389 (K): H 7.202 7.202 7.459 -0.257 RESID 390 (L): N 120.598 120.598 119.502 1.096 RESID 390 (L): HA 3.529 3.529 3.429 0.100 RESID 390 (L): C 178.770 178.770 178.801 -0.031 RESID 390 (L): CA 57.752 57.752 57.217 0.535 RESID 390 (L): CB 41.326 41.326 41.254 0.072 RESID 390 (L): H 8.476 8.476 8.062 0.414 RESID 391 (N): N 118.795 118.795 118.378 0.417 RESID 391 (N): HA 4.760 4.760 4.469 0.291 RESID 391 (N): C 178.298 178.298 178.016 0.282 RESID 391 (N): CA 56.637 56.637 55.886 0.750 RESID 391 (N): CB 37.921 37.921 38.334 -0.413 RESID 391 (N): H 8.327 8.327 7.928 0.399 RESID 392 (L): N 118.602 118.602 119.909 -1.307 RESID 392 (L): HA 4.065 4.065 4.152 -0.087 RESID 392 (L): CA 57.821 57.821 57.566 0.255 RESID 392 (L): CB 41.588 41.588 41.719 -0.131 RESID 392 (L): H 7.827 7.827 8.474 -0.647 RESID 393 (A): N 122.947 122.947 121.921 1.026 RESID 393 (A): HA 4.077 4.077 4.125 -0.049 RESID 393 (A): C 178.807 178.807 179.176 -0.369 RESID 393 (A): CA 55.075 55.075 54.791 0.284 RESID 393 (A): CB 18.344 18.344 18.161 0.183 RESID 393 (A): H 8.175 8.175 7.910 0.265 RESID 394 (F): N 118.422 118.422 118.519 -0.097 RESID 394 (F): HA 3.943 3.943 4.158 -0.215 RESID 394 (F): C 177.226 177.226 176.981 0.245 RESID 394 (F): CA 61.467 61.467 60.835 0.632 RESID 394 (F): CB 38.916 38.916 39.131 -0.215 RESID 394 (F): H 8.874 8.874 7.571 1.303 RESID 395 (R): N 112.973 112.973 116.222 -3.249 RESID 395 (R): HA 4.084 4.084 4.117 -0.033 RESID 395 (R): C 176.872 176.872 177.239 -0.367 RESID 395 (R): CA 57.090 57.090 57.100 -0.010 RESID 395 (R): CB 31.083 31.083 30.113 0.970 RESID 395 (R): H 7.380 7.380 7.741 -0.361 RESID 396 (S): N 112.074 112.074 113.895 -1.821 RESID 396 (S): HA 4.538 4.538 4.405 0.133 RESID 396 (S): C 173.255 173.255 173.408 -0.153 RESID 396 (S): CA 58.687 58.687 58.752 -0.065 RESID 396 (S): CB 64.967 64.967 63.919 1.048 RESID 396 (S): H 7.595 7.595 7.671 -0.076 RESID 397 (A): N 124.284 124.284 120.931 3.353 RESID 397 (A): HA 4.649 4.649 4.562 0.087 RESID 397 (A): C 177.289 177.289 176.121 1.168 RESID 397 (A): CA 50.968 50.968 50.923 0.045 RESID 397 (A): CB 21.302 21.302 20.776 0.526 RESID 397 (A): H 7.836 7.836 7.146 0.690 RESID 398 (R): N 121.621 121.621 119.895 1.726 RESID 398 (R): HA 3.941 3.941 4.022 -0.081 RESID 398 (R): C 176.848 176.848 175.210 1.638 RESID 398 (R): CA 58.279 58.279 58.438 -0.159 RESID 398 (R): CB 30.377 30.377 30.882 -0.505 RESID 398 (R): H 8.762 8.762 8.752 0.010 RESID 399 (S): N 109.404 109.404 109.129 0.275 RESID 399 (S): HA 4.589 4.589 4.634 -0.045 RESID 399 (S): C 171.564 171.564 172.034 -0.470 RESID 399 (S): CA 57.202 57.202 58.477 -1.275 RESID 399 (S): CB 66.275 66.275 66.732 -0.457 RESID 399 (S): H 7.012 7.012 7.740 -0.728 RESID 400 (V): N 126.207 126.207 121.460 4.747 RESID 400 (V): HA 4.497 4.497 4.958 -0.461 RESID 400 (V): C 173.507 173.507 174.470 -0.963 RESID 400 (V): CA 61.262 61.262 60.984 0.278 RESID 400 (V): CB 32.847 32.847 34.658 -1.811 RESID 400 (V): H 9.136 9.136 8.841 0.295 RESID 401 (I): N 128.834 128.834 126.140 2.694 RESID 401 (I): C 173.823 173.823 174.762 -0.939 RESID 401 (I): CA 57.194 57.194 58.617 -1.423 RESID 401 (I): CB 36.857 36.857 39.198 -2.341 RESID 401 (I): H 9.189 9.189 9.091 0.098 RESID 402 (L): N 126.903 126.903 127.840 -0.937 RESID 402 (L): HA 4.837 4.837 4.766 0.071 RESID 402 (L): CA 52.450 52.450 54.034 -1.584 RESID 402 (L): CB 42.632 42.632 42.055 0.577 RESID 402 (L): H 9.174 9.174 9.204 -0.030 RESID 403 (I): N 124.568 124.568 123.146 1.422 RESID 403 (I): HA 4.509 4.509 4.625 -0.116 RESID 403 (I): C 174.651 174.651 175.357 -0.706 RESID 403 (I): CA 60.833 60.833 60.447 0.386 RESID 403 (I): CB 38.998 38.998 38.646 0.352 RESID 403 (I): H 8.860 8.860 9.044 -0.184 RESID 404 (F): N 125.452 125.452 128.246 -2.794 RESID 404 (F): C 178.143 178.143 175.698 2.445 RESID 404 (F): CA 58.793 58.793 58.447 0.346 RESID 404 (F): CB 42.522 42.522 40.358 2.164 RESID 404 (F): H 8.640 8.640 9.441 -0.801 RESID 405 (S): N 114.931 114.931 115.252 -0.321 RESID 405 (S): HA 5.702 5.702 5.109 0.593 RESID 405 (S): C 174.559 174.559 172.586 1.973 RESID 405 (S): CA 56.143 56.143 57.547 -1.404 RESID 405 (S): CB 63.617 63.617 66.232 -2.615 RESID 405 (S): H 9.301 9.301 8.362 0.939 RESID 406 (V): N 131.645 131.645 121.094 10.551 RESID 406 (V): HA 3.967 3.967 4.786 -0.819 RESID 406 (V): C 177.547 177.547 176.656 0.891 RESID 406 (V): CA 62.888 62.888 60.442 2.446 RESID 406 (V): CB 31.933 31.933 33.592 -1.659 RESID 406 (V): H 9.535 9.535 7.974 1.561 RESID 407 (R): N 131.551 131.551 126.462 5.089 RESID 407 (R): HA 4.298 4.298 4.011 0.287 RESID 407 (R): C 175.157 175.157 177.953 -2.796 RESID 407 (R): CA 58.080 58.080 60.214 -2.134 RESID 407 (R): CB 31.978 31.978 30.497 1.481 RESID 407 (R): H 9.415 9.415 8.392 1.023 RESID 408 (E): N 119.693 119.693 117.182 2.511 RESID 408 (E): HA 4.151 4.151 4.247 -0.096 RESID 408 (E): C 176.444 176.444 177.180 -0.736 RESID 408 (E): CA 59.505 59.505 57.976 1.529 RESID 408 (E): CB 27.638 27.638 29.481 -1.843 RESID 408 (E): H 8.602 8.602 8.360 0.242 RESID 409 (S): N 113.912 113.912 114.327 -0.415 RESID 409 (S): HA 4.358 4.358 4.553 -0.195 RESID 409 (S): C 176.433 176.433 175.795 0.638 RESID 409 (S): CA 59.850 59.850 58.503 1.347 RESID 409 (S): CB 64.913 64.913 63.819 1.094 RESID 409 (S): H 8.158 8.158 7.415 0.743 RESID 410 (G): N 112.529 112.529 109.354 3.175 RESID 410 (G): C 172.734 172.734 173.691 -0.957 RESID 410 (G): CA 46.154 46.154 45.712 0.442 RESID 410 (G): H 9.218 9.218 8.246 0.972 RESID 411 (K): N 116.618 116.618 121.095 -4.477 RESID 411 (K): HA 4.114 4.114 4.422 -0.308 RESID 411 (K): C 174.117 174.117 176.520 -2.403 RESID 411 (K): CA 54.380 54.380 55.803 -1.423 RESID 411 (K): CB 38.631 38.631 34.175 4.457 RESID 411 (K): H 6.855 6.855 7.155 -0.300 RESID 412 (F): N 116.720 116.720 123.945 -7.225 RESID 412 (F): HA 5.437 5.437 5.019 0.418 RESID 412 (F): C 177.851 177.851 176.913 0.938 RESID 412 (F): CA 56.781 56.781 58.362 -1.581 RESID 412 (F): CB 42.335 42.335 39.002 3.333 RESID 412 (F): H 8.632 8.632 8.647 -0.015 RESID 413 (Q): N 120.952 120.952 122.702 -1.750 RESID 413 (Q): HA 4.470 4.470 4.674 -0.204 RESID 413 (Q): C 173.679 173.679 176.295 -2.616 RESID 413 (Q): CA 58.552 58.552 56.069 2.483 RESID 413 (Q): CB 28.877 28.877 30.238 -1.361 RESID 413 (Q): H 8.707 8.707 9.253 -0.546 RESID 414 (G): N 102.673 102.673 105.615 -2.942 RESID 414 (G): C 172.030 172.030 171.769 0.261 RESID 414 (G): CA 44.474 44.474 45.706 -1.232 RESID 414 (G): H 7.359 7.359 7.891 -0.532 RESID 415 (F): N 112.044 112.044 115.420 -3.376 RESID 415 (F): HA 5.826 5.826 5.802 0.024 RESID 415 (F): C 173.285 173.285 172.622 0.663 RESID 415 (F): CA 56.479 56.479 54.935 1.544 RESID 415 (F): CB 42.376 42.376 42.307 0.069 RESID 415 (F): H 9.036 9.036 7.614 1.422 RESID 416 (A): N 123.879 123.879 120.717 3.162 RESID 416 (A): HA 4.641 4.641 4.665 -0.024 RESID 416 (A): C 173.540 173.540 174.884 -1.344 RESID 416 (A): CA 50.050 50.050 50.719 -0.669 RESID 416 (A): CB 24.314 24.314 22.138 2.176 RESID 416 (A): H 9.242 9.242 8.945 0.297 RESID 417 (R): N 121.136 121.136 122.106 -0.970 RESID 417 (R): HA 5.186 5.186 5.007 0.179 RESID 417 (R): C 175.969 175.969 175.579 0.390 RESID 417 (R): CA 53.824 53.824 54.746 -0.922 RESID 417 (R): CB 33.132 33.132 32.540 0.592 RESID 417 (R): H 8.884 8.884 8.642 0.242 RESID 418 (L): N 128.327 128.327 127.429 0.898 RESID 418 (L): HA 4.303 4.303 4.218 0.085 RESID 418 (L): C 176.662 176.662 175.509 1.153 RESID 418 (L): CA 56.045 56.045 55.556 0.488 RESID 418 (L): CB 44.154 44.154 41.818 2.336 RESID 418 (L): H 8.977 8.977 8.605 0.372 RESID 419 (S): N 120.522 120.522 121.603 -1.081 RESID 419 (S): HA 4.985 4.985 4.476 0.509 RESID 419 (S): C 173.808 173.808 174.594 -0.786 RESID 419 (S): CA 57.791 57.791 59.410 -1.619 RESID 419 (S): CB 64.487 64.487 63.395 1.092 RESID 419 (S): H 9.082 9.082 8.856 0.226 RESID 420 (S): N 117.374 117.374 113.874 3.500 RESID 420 (S): HA 4.073 4.073 4.260 -0.187 RESID 420 (S): C 170.592 170.592 172.382 -1.790 RESID 420 (S): CA 57.619 57.619 56.879 0.740 RESID 420 (S): CB 67.048 67.048 64.363 2.685 RESID 420 (S): H 7.646 7.646 7.448 0.198 RESID 421 (E): N 113.100 113.100 120.036 -6.936 RESID 421 (E): HA 4.475 4.475 4.212 0.263 RESID 421 (E): C 178.184 178.184 176.952 1.232 RESID 421 (E): CA 55.489 55.489 55.916 -0.427 RESID 421 (E): CB 31.745 31.745 30.631 1.114 RESID 421 (E): H 7.531 7.531 8.202 -0.671 RESID 422 (S): N 120.216 120.216 116.232 3.984 RESID 422 (S): HA 3.321 3.321 4.639 -1.318 RESID 422 (S): C 174.399 174.399 174.679 -0.280 RESID 422 (S): CA 57.971 57.971 59.356 -1.385 RESID 422 (S): CB 61.833 61.833 63.970 -2.137 RESID 422 (S): H 9.304 9.304 8.492 0.812 RESID 423 (H): N 118.768 118.768 122.323 -3.555 RESID 423 (H): HA 4.825 4.825 4.821 0.004 RESID 423 (H): CA 55.067 55.067 55.546 -0.479 RESID 423 (H): CB 32.920 32.920 32.319 0.601 RESID 423 (H): H 8.196 8.196 8.578 -0.382 RESID 424 (H): CA 57.006 57.006 55.324 1.682 RESID 424 (H): CB 32.071 32.071 31.946 0.125 RESID 425 (G): N 109.164 109.164 109.670 -0.506 RESID 425 (G): CA 45.859 45.859 44.974 0.885 RESID 425 (G): H 8.445 8.445 7.762 0.683 RESID 426 (G): N 108.287 108.287 108.373 -0.086 RESID 426 (G): CA 44.023 44.023 44.183 -0.160 RESID 426 (G): H 8.280 8.280 7.632 0.648 RESID 427 (S): N 117.704 117.704 117.522 0.182 RESID 427 (S): HA 4.524 4.524 4.543 -0.019 RESID 427 (S): CA 56.885 56.885 57.219 -0.334 RESID 427 (S): CB 62.560 62.560 63.390 -0.830 RESID 427 (S): H 8.323 8.323 8.301 0.022 RESID 428 (P): HA 4.176 4.176 4.436 -0.260 RESID 428 (P): CA 62.935 62.935 62.302 0.633 RESID 428 (P): CB 31.980 31.980 32.393 -0.413 RESID 429 (I): N 122.475 122.475 119.326 3.149 RESID 429 (I): HA 3.589 3.589 4.034 -0.445 RESID 429 (I): CA 58.257 58.257 60.375 -2.118 RESID 429 (I): CB 36.834 36.834 37.734 -0.900 RESID 429 (I): H 7.971 7.971 8.348 -0.377 RESID 430 (H): N 127.083 127.083 124.726 2.357 RESID 430 (H): HA 4.561 4.561 4.393 0.168 RESID 430 (H): C 174.520 174.520 173.916 0.604 RESID 430 (H): CA 54.317 54.317 55.455 -1.138 RESID 430 (H): CB 27.572 27.572 27.431 0.141 RESID 430 (H): H 8.331 8.331 8.461 -0.130 RESID 431 (W): N 121.510 121.510 122.580 -1.070 RESID 431 (W): HA 4.429 4.429 4.570 -0.141 RESID 431 (W): C 176.822 176.822 176.415 0.407 RESID 431 (W): CA 56.409 56.409 56.555 -0.146 RESID 431 (W): CB 31.328 31.328 29.953 1.375 RESID 431 (W): H 7.281 7.281 7.614 -0.333 RESID 432 (V): N 125.558 125.558 123.338 2.220 RESID 432 (V): HA 3.986 3.986 4.226 -0.240 RESID 432 (V): C 176.994 176.994 174.922 2.072 RESID 432 (V): CA 63.019 63.019 62.033 0.986 RESID 432 (V): CB 31.058 31.058 33.430 -2.372 RESID 432 (V): H 10.111 10.111 8.387 1.724 RESID 433 (L): N 131.040 131.040 128.991 2.049 RESID 433 (L): HA 4.454 4.454 4.743 -0.289 RESID 433 (L): CA 52.182 52.182 51.956 0.226 RESID 433 (L): CB 41.421 41.421 41.575 -0.154 RESID 433 (L): H 8.648 8.648 8.385 0.263 RESID 434 (P): HA 4.465 4.465 4.535 -0.070 RESID 434 (P): C 175.318 175.318 176.608 -1.290 RESID 434 (P): CA 61.780 61.780 62.243 -0.464 RESID 434 (P): CB 32.495 32.495 32.117 0.378 RESID 435 (A): N 124.253 124.253 122.996 1.257 RESID 435 (A): HA 4.101 4.101 4.165 -0.064 RESID 435 (A): CA 53.801 53.801 53.543 0.258 RESID 435 (A): CB 17.937 17.937 18.787 -0.850 RESID 435 (A): H 8.430 8.430 8.504 -0.074 RESID 436 (G): N 110.835 110.835 110.293 0.542 RESID 436 (G): C 173.989 173.989 174.506 -0.517 RESID 436 (G): CA 45.132 45.132 45.249 -0.117 RESID 436 (G): H 8.651 8.651 8.554 0.097 RESID 437 (M): N 120.075 120.075 119.608 0.467 RESID 437 (M): HA 4.631 4.631 4.620 0.011 RESID 437 (M): C 174.776 174.776 174.743 0.033 RESID 437 (M): CA 55.293 55.293 55.710 -0.417 RESID 437 (M): CB 34.209 34.209 34.331 -0.122 RESID 437 (M): H 7.912 7.912 7.647 0.265 RESID 438 (S): N 116.658 116.658 117.132 -0.474 RESID 438 (S): HA 4.639 4.639 4.698 -0.059 RESID 438 (S): CA 56.132 56.132 56.684 -0.552 RESID 438 (S): CB 65.401 65.401 65.572 -0.171 RESID 438 (S): H 7.761 7.761 8.493 -0.732 RESID 439 (A): N 124.466 124.466 126.551 -2.085 RESID 439 (A): HA 3.895 3.895 4.270 -0.375 RESID 439 (A): CA 54.959 54.959 54.191 0.768 RESID 439 (A): CB 17.885 17.885 18.772 -0.887 RESID 439 (A): H 8.866 8.866 8.928 -0.062 RESID 440 (K): HA 4.090 4.090 4.109 -0.019 RESID 440 (K): C 178.368 178.368 177.792 0.576 RESID 440 (K): CA 57.505 57.505 57.815 -0.310 RESID 440 (K): CB 31.982 31.982 31.777 0.204 RESID 441 (M): N 118.750 118.750 114.174 4.576 RESID 441 (M): HA 4.027 4.027 4.443 -0.416 RESID 441 (M): C 174.546 174.546 175.924 -1.378 RESID 441 (M): CA 57.821 57.821 56.486 1.335 RESID 441 (M): CB 32.662 32.662 33.362 -0.700 RESID 441 (M): H 7.576 7.576 7.414 0.162 RESID 442 (L): N 115.410 115.410 118.194 -2.784 RESID 442 (L): HA 4.370 4.370 4.509 -0.139 RESID 442 (L): C 176.962 176.962 177.809 -0.847 RESID 442 (L): CA 52.652 52.652 54.058 -1.406 RESID 442 (L): CB 41.981 41.981 43.394 -1.413 RESID 442 (L): H 6.724 6.724 7.513 -0.789 RESID 443 (G): N 105.176 105.176 104.359 0.817 RESID 443 (G): C 174.610 174.610 175.646 -1.036 RESID 443 (G): CA 46.079 46.079 45.013 1.066 RESID 443 (G): H 7.438 7.438 8.664 -1.226 RESID 444 (G): N 109.055 109.055 110.560 -1.505 RESID 444 (G): CA 44.137 44.137 44.064 0.073 RESID 444 (G): H 8.304 8.304 8.031 0.273 RESID 445 (V): N 125.230 125.230 122.877 2.353 RESID 445 (V): HA 4.364 4.364 3.987 0.377 RESID 445 (V): C 176.063 176.063 175.423 0.640 RESID 445 (V): CA 62.295 62.295 63.423 -1.128 RESID 445 (V): CB 33.835 33.835 32.036 1.799 RESID 445 (V): H 8.420 8.420 7.624 0.796 RESID 446 (F): N 128.288 128.288 124.707 3.581 RESID 446 (F): HA 4.186 4.186 5.101 -0.915 RESID 446 (F): C 175.552 175.552 174.888 0.664 RESID 446 (F): CA 57.493 57.493 54.187 3.306 RESID 446 (F): CB 40.854 40.854 41.545 -0.691 RESID 446 (F): H 9.746 9.746 8.357 1.389 RESID 447 (K): N 121.242 121.242 121.654 -0.412 RESID 447 (K): HA 4.824 4.824 4.532 0.292 RESID 447 (K): C 175.923 175.923 176.569 -0.646 RESID 447 (K): CA 55.854 55.854 55.971 -0.117 RESID 447 (K): CB 32.844 32.844 32.470 0.374 RESID 447 (K): H 7.908 7.908 9.035 -1.127 RESID 448 (I): N 115.630 115.630 117.331 -1.701 RESID 448 (I): HA 4.969 4.969 5.247 -0.278 RESID 448 (I): C 173.097 173.097 174.517 -1.420 RESID 448 (I): CA 58.813 58.813 58.665 0.148 RESID 448 (I): CB 41.425 41.425 42.517 -1.092 RESID 448 (I): H 7.946 7.946 8.645 -0.699 RESID 449 (D): N 121.577 121.577 123.502 -1.925 RESID 449 (D): HA 4.996 4.996 4.994 0.002 RESID 449 (D): C 176.268 176.268 174.919 1.349 RESID 449 (D): CA 51.643 51.643 52.229 -0.586 RESID 449 (D): CB 42.446 42.446 42.659 -0.213 RESID 449 (D): H 8.754 8.754 8.642 0.112 RESID 450 (W): N 125.397 125.397 126.863 -1.466 RESID 450 (W): HA 3.676 3.676 4.425 -0.749 RESID 450 (W): CA 60.033 60.033 57.684 2.349 RESID 450 (W): CB 28.325 28.325 28.889 -0.564 RESID 450 (W): H 8.797 8.797 8.865 -0.068 RESID 451 (I): N 124.531 124.531 122.514 2.017 RESID 451 (I): HA 4.010 4.010 3.837 0.173 RESID 451 (I): C 175.318 175.318 175.988 -0.670 RESID 451 (I): CA 60.491 60.491 60.980 -0.489 RESID 451 (I): CB 37.701 37.701 37.321 0.380 RESID 451 (I): H 8.273 8.273 7.644 0.629 RESID 452 (C): N 117.664 117.664 116.104 1.560 RESID 452 (C): HA 4.628 4.628 4.555 0.073 RESID 452 (C): C 174.202 174.202 173.351 0.851 RESID 452 (C): CA 57.840 57.840 57.630 0.210 RESID 452 (C): CB 29.961 29.961 30.816 -0.855 RESID 452 (C): H 7.285 7.285 7.151 0.134 RESID 453 (R): N 128.982 128.982 123.286 5.696 RESID 453 (R): HA 4.416 4.416 4.281 0.135 RESID 453 (R): C 174.678 174.678 176.308 -1.630 RESID 453 (R): CA 55.640 55.640 55.694 -0.055 RESID 453 (R): CB 30.220 30.220 29.921 0.299 RESID 453 (R): H 10.215 10.215 8.653 1.562 RESID 454 (R): N 120.916 120.916 120.793 0.123 RESID 454 (R): HA 4.356 4.356 4.381 -0.025 RESID 454 (R): C 173.386 173.386 175.480 -2.094 RESID 454 (R): CA 54.518 54.518 55.559 -1.041 RESID 454 (R): CB 31.606 31.606 30.741 0.866 RESID 454 (R): H 7.945 7.945 7.493 0.452 RESID 455 (E): N 112.822 112.822 121.234 -8.412 RESID 455 (E): HA 4.868 4.868 4.947 -0.079 RESID 455 (E): C 176.634 176.634 175.518 1.116 RESID 455 (E): CA 54.720 54.720 55.974 -1.254 RESID 455 (E): CB 32.356 32.356 31.147 1.209 RESID 455 (E): H 7.671 7.671 8.558 -0.887 RESID 456 (L): N 119.458 119.458 121.163 -1.705 RESID 456 (L): HA 4.853 4.853 4.900 -0.047 RESID 456 (L): CA 51.287 51.287 51.843 -0.556 RESID 456 (L): CB 46.628 46.628 44.815 1.813 RESID 456 (L): H 8.453 8.453 9.062 -0.609 RESID 457 (P): HA 4.530 4.530 4.425 0.105 RESID 457 (P): CA 62.479 62.479 62.127 0.352 RESID 457 (P): CB 32.473 32.473 32.190 0.283 RESID 458 (F): N 120.576 120.576 118.563 2.013 RESID 458 (F): CA 55.691 55.691 59.119 -3.428 RESID 458 (F): CB 36.917 36.917 37.815 -0.898 RESID 458 (F): H 8.320 8.320 8.206 0.114 RESID 459 (T): HA 4.079 4.079 4.128 -0.049 RESID 459 (T): C 177.026 177.026 176.323 0.703 RESID 459 (T): CA 64.501 64.501 65.010 -0.509 RESID 459 (T): CB 67.918 67.918 68.190 -0.272 RESID 460 (K): N 118.182 118.182 120.712 -2.530 RESID 460 (K): HA 4.454 4.454 4.349 0.105 RESID 460 (K): C 176.118 176.118 176.642 -0.524 RESID 460 (K): CA 56.535 56.535 57.714 -1.179 RESID 460 (K): CB 32.646 32.646 32.764 -0.118 RESID 460 (K): H 7.579 7.579 7.561 0.018 RESID 461 (S): N 110.236 110.236 113.142 -2.906 RESID 461 (S): HA 4.188 4.188 4.360 -0.172 RESID 461 (S): C 175.657 175.657 174.799 0.858 RESID 461 (S): CA 57.480 57.480 57.112 0.368 RESID 461 (S): CB 65.325 65.325 63.063 2.262 RESID 461 (S): H 7.909 7.909 7.593 0.316 RESID 462 (A): N 125.683 125.683 126.230 -0.547 RESID 462 (A): HA 4.195 4.195 4.071 0.124 RESID 462 (A): C 176.529 176.529 177.927 -1.398 RESID 462 (A): CA 55.042 55.042 54.658 0.384 RESID 462 (A): CB 19.050 19.050 18.683 0.367 RESID 462 (A): H 7.239 7.239 7.477 -0.238 RESID 463 (H): N 113.243 113.243 113.099 0.144 RESID 463 (H): HA 4.528 4.528 4.516 0.012 RESID 463 (H): C 175.092 175.092 175.275 -0.183 RESID 463 (H): CA 56.056 56.056 56.066 -0.010 RESID 463 (H): CB 29.834 29.834 28.990 0.844 RESID 463 (H): H 8.861 8.861 8.267 0.594 RESID 464 (L): N 122.985 122.985 121.485 1.500 RESID 464 (L): HA 4.412 4.412 4.413 -0.001 RESID 464 (L): C 175.610 175.610 175.688 -0.078 RESID 464 (L): CA 53.847 53.847 54.448 -0.601 RESID 464 (L): CB 42.179 42.179 42.812 -0.633 RESID 464 (L): H 7.357 7.357 7.192 0.165 RESID 465 (T): N 114.363 114.363 110.565 3.798 RESID 465 (T): HA 4.320 4.320 4.650 -0.330 RESID 465 (T): C 172.534 172.534 172.996 -0.462 RESID 465 (T): CA 58.703 58.703 60.440 -1.737 RESID 465 (T): CB 70.248 70.248 71.956 -1.708 RESID 465 (T): H 8.111 8.111 7.965 0.146 RESID 466 (N): N 116.730 116.730 118.797 -2.067 RESID 466 (N): HA 5.118 5.118 4.961 0.157 RESID 466 (N): CA 48.289 48.289 50.481 -2.192 RESID 466 (N): CB 40.163 40.163 38.525 1.639 RESID 466 (N): H 8.156 8.156 8.110 0.046 RESID 467 (P): HA 3.151 3.151 3.375 -0.224 RESID 467 (P): C 175.904 175.904 175.990 -0.086 RESID 467 (P): CA 63.989 63.989 63.395 0.593 RESID 467 (P): CB 32.526 32.526 31.748 0.778 RESID 468 (W): N 114.797 114.797 117.132 -2.335 RESID 468 (W): HA 5.066 5.066 4.529 0.537 RESID 468 (W): C 174.991 174.991 175.670 -0.679 RESID 468 (W): CA 54.548 54.548 56.191 -1.643 RESID 468 (W): CB 27.724 27.724 27.715 0.009 RESID 468 (W): H 7.018 7.018 7.797 -0.779 RESID 469 (N): N 119.414 119.414 117.278 2.136 RESID 469 (N): HA 5.193 5.193 4.810 0.383 RESID 469 (N): C 174.466 174.466 174.663 -0.197 RESID 469 (N): CA 51.313 51.313 52.453 -1.140 RESID 469 (N): CB 37.523 37.523 39.815 -2.292 RESID 469 (N): H 7.746 7.746 7.280 0.466 RESID 470 (E): N 113.846 113.846 119.308 -5.462 RESID 470 (E): HA 3.829 3.829 4.297 -0.468 RESID 470 (E): C 174.775 174.775 176.348 -1.573 RESID 470 (E): CA 57.245 57.245 56.753 0.492 RESID 470 (E): CB 27.522 27.522 28.239 -0.717 RESID 470 (E): H 8.640 8.640 8.759 -0.119 RESID 471 (H): N 108.193 108.193 113.722 -5.529 RESID 471 (H): HA 3.229 3.229 4.237 -1.008 RESID 471 (H): C 174.348 174.348 174.067 0.281 RESID 471 (H): CA 58.844 58.844 57.732 1.112 RESID 471 (H): CB 27.130 27.130 27.347 -0.217 RESID 471 (H): H 7.338 7.338 7.633 -0.295 RESID 472 (K): N 118.919 118.919 118.879 0.040 RESID 472 (K): HA 4.452 4.452 4.487 -0.035 RESID 472 (K): CA 55.697 55.697 54.944 0.753 RESID 472 (K): CB 31.936 31.936 32.541 -0.605 RESID 472 (K): H 7.445 7.445 7.969 -0.524 RESID 473 (P): HA 4.478 4.478 4.441 0.037 RESID 473 (P): CA 63.510 63.510 63.220 0.290 RESID 473 (P): CB 32.465 32.465 32.133 0.333 RESID 474 (V): N 123.919 123.919 116.202 7.717 RESID 474 (V): HA 3.903 3.903 4.001 -0.098 RESID 474 (V): C 172.270 172.270 176.538 -4.268 RESID 474 (V): CA 63.669 63.669 64.869 -1.200 RESID 474 (V): CB 32.444 32.444 31.645 0.799 RESID 474 (V): H 8.191 8.191 8.220 -0.029 RESID 475 (K): N 113.288 113.288 117.396 -4.108 RESID 475 (K): HA 3.473 3.473 4.036 -0.563 RESID 475 (K): C 175.108 175.108 176.554 -1.446 RESID 475 (K): CA 57.277 57.277 57.165 0.112 RESID 475 (K): CB 28.773 28.773 32.367 -3.594 RESID 475 (K): H 7.177 7.177 7.783 -0.606 RESID 476 (I): N 121.770 121.770 120.029 1.741 RESID 476 (I): HA 3.707 3.707 3.997 -0.290 RESID 476 (I): C 175.026 175.026 175.909 -0.883 RESID 476 (I): CA 61.678 61.678 61.379 0.299 RESID 476 (I): CB 37.094 37.094 38.070 -0.976 RESID 476 (I): H 8.219 8.219 7.532 0.687 RESID 477 (G): N 113.319 113.319 106.928 6.391 RESID 477 (G): C 172.130 172.130 173.847 -1.717 RESID 477 (G): CA 45.654 45.654 44.407 1.246 RESID 477 (G): H 7.560 7.560 8.287 -0.727 RESID 478 (R): N 123.835 123.835 120.997 2.838 RESID 478 (R): HA 4.394 4.394 4.326 0.068 RESID 478 (R): C 175.161 175.161 176.687 -1.526 RESID 478 (R): CA 54.102 54.102 55.030 -0.928 RESID 478 (R): CB 31.940 31.940 31.125 0.816 RESID 478 (R): H 8.633 8.633 8.509 0.124 RESID 479 (D): N 118.261 118.261 117.240 1.021 RESID 479 (D): HA 4.117 4.117 4.582 -0.465 RESID 479 (D): C 178.271 178.271 177.526 0.745 RESID 479 (D): CA 56.800 56.800 54.654 2.146 RESID 479 (D): CB 44.009 44.009 40.572 3.437 RESID 479 (D): H 9.024 9.024 8.374 0.650 RESID 480 (G): N 118.424 118.424 109.534 8.890 RESID 480 (G): C 173.823 173.823 174.849 -1.026 RESID 480 (G): CA 45.333 45.333 45.743 -0.410 RESID 480 (G): H 9.769 9.769 8.915 0.854 RESID 481 (Q): N 122.776 122.776 120.479 2.297 RESID 481 (Q): HA 3.951 3.951 4.377 -0.426 RESID 481 (Q): C 174.972 174.972 175.028 -0.056 RESID 481 (Q): CA 56.047 56.047 54.951 1.096 RESID 481 (Q): CB 29.422 29.422 29.905 -0.483 RESID 481 (Q): H 8.226 8.226 7.673 0.553 RESID 482 (E): N 130.376 130.376 125.984 4.392 RESID 482 (E): HA 4.449 4.449 4.035 0.414 RESID 482 (E): C 177.101 177.101 175.791 1.310 RESID 482 (E): CA 56.839 56.839 55.212 1.627 RESID 482 (E): H 9.098 9.098 8.566 0.532 RESID 483 (I): N 126.412 126.412 126.848 -0.436 RESID 483 (I): HA 3.918 3.918 4.106 -0.188 RESID 483 (I): C 173.089 173.089 175.074 -1.985 RESID 483 (I): CA 60.178 60.178 60.304 -0.126 RESID 483 (I): CB 39.723 39.723 39.837 -0.114 RESID 483 (I): H 8.444 8.444 8.505 -0.061 RESID 484 (E): N 129.557 129.557 124.395 5.162 RESID 484 (E): HA 1.320 1.320 1.988 -0.668 RESID 484 (E): C 173.486 173.486 177.480 -3.994 RESID 484 (E): CA 57.090 57.090 55.489 1.601 RESID 484 (E): CB 29.351 29.351 30.507 -1.156 RESID 484 (E): H 6.121 6.121 8.042 -1.921 RESID 485 (L): N 123.598 123.598 125.607 -2.009 RESID 485 (L): HA 3.889 3.889 4.268 -0.379 RESID 485 (L): C 178.027 178.027 178.079 -0.052 RESID 485 (L): CA 59.850 59.850 58.714 1.136 RESID 485 (L): CB 43.257 43.257 41.446 1.811 RESID 485 (L): H 5.797 5.797 8.274 -2.477 RESID 486 (E): N 123.325 123.325 117.396 5.929 RESID 486 (E): HA 3.879 3.879 4.038 -0.159 RESID 486 (E): C 178.236 178.236 178.748 -0.512 RESID 486 (E): CA 59.841 59.841 58.778 1.063 RESID 486 (E): CB 28.316 28.316 28.406 -0.090 RESID 486 (E): H 8.935 8.935 8.850 0.085 RESID 487 (C): N 121.625 121.625 120.233 1.392 RESID 487 (C): HA 3.757 3.757 4.002 -0.245 RESID 487 (C): C 175.782 175.782 176.444 -0.662 RESID 487 (C): CA 61.972 61.972 62.612 -0.640 RESID 487 (C): CB 25.537 25.537 27.427 -1.889 RESID 487 (C): H 8.172 8.172 7.788 0.384 RESID 488 (G): N 105.717 105.717 105.630 0.087 RESID 488 (G): C 174.061 174.061 174.511 -0.450 RESID 488 (G): CA 45.594 45.594 46.203 -0.609 RESID 488 (G): H 8.561 8.561 7.886 0.675 RESID 489 (T): N 118.467 118.467 118.018 0.449 RESID 489 (T): HA 3.298 3.298 3.646 -0.348 RESID 489 (T): C 175.097 175.097 176.255 -1.158 RESID 489 (T): CA 67.528 67.528 66.506 1.022 RESID 489 (T): CB 68.747 68.747 68.663 0.084 RESID 489 (T): H 7.586 7.586 6.782 0.804 RESID 490 (Q): N 117.225 117.225 119.621 -2.396 RESID 490 (Q): HA 3.647 3.647 3.940 -0.293 RESID 490 (Q): C 178.779 178.779 178.396 0.383 RESID 490 (Q): CA 58.612 58.612 58.731 -0.119 RESID 490 (Q): CB 28.322 28.322 28.258 0.064 RESID 490 (Q): H 7.846 7.846 7.496 0.350 RESID 491 (L): N 120.185 120.185 119.046 1.139 RESID 491 (L): HA 3.643 3.643 3.888 -0.245 RESID 491 (L): C 178.354 178.354 178.625 -0.271 RESID 491 (L): CA 57.801 57.801 57.485 0.316 RESID 491 (L): CB 41.620 41.620 41.126 0.494 RESID 491 (L): H 8.188 8.188 7.266 0.922 RESID 492 (C): N 115.095 115.095 115.509 -0.414 RESID 492 (C): HA 3.681 3.681 3.844 -0.163 RESID 492 (C): C 177.797 177.797 177.091 0.706 RESID 492 (C): CA 64.202 64.202 62.279 1.923 RESID 492 (C): CB 27.535 27.535 26.403 1.132 RESID 492 (C): H 7.647 7.647 7.301 0.346 RESID 493 (L): N 117.907 117.907 115.797 2.110 RESID 493 (L): HA 4.119 4.119 4.303 -0.183 RESID 493 (L): C 177.479 177.479 177.747 -0.268 RESID 493 (L): CA 56.568 56.568 56.340 0.228 RESID 493 (L): CB 41.404 41.404 41.990 -0.586 RESID 493 (L): H 7.649 7.649 7.201 0.448 RESID 494 (L): N 118.457 118.457 114.077 4.380 RESID 494 (L): HA 4.210 4.210 4.540 -0.330 RESID 494 (L): C 178.155 178.155 176.364 1.791 RESID 494 (L): CA 55.649 55.649 54.142 1.507 RESID 494 (L): CB 43.837 43.837 42.073 1.764 RESID 494 (L): H 7.559 7.559 7.253 0.306 RESID 495 (F): N 117.017 117.017 120.776 -3.759 RESID 495 (F): HA 4.249 4.249 4.519 -0.270 RESID 495 (F): CA 58.019 58.019 57.755 0.264 RESID 495 (F): CB 38.803 38.803 38.972 -0.169 RESID 495 (F): H 7.297 7.297 7.602 -0.305 RESID 496 (P): HA 4.790 4.790 4.715 0.075 RESID 496 (P): CA 60.936 60.936 61.475 -0.539 RESID 496 (P): CB 30.646 30.646 31.605 -0.959 RESID 497 (P): HA 4.487 4.487 4.536 -0.049 RESID 497 (P): C 177.429 177.429 177.221 0.208 RESID 497 (P): CA 62.386 62.386 62.504 -0.118 RESID 497 (P): CB 32.199 32.199 32.635 -0.436 RESID 498 (D): N 122.191 122.191 119.994 2.197 RESID 498 (D): HA 4.560 4.560 4.477 0.083 RESID 498 (D): C 176.583 176.583 177.568 -0.985 RESID 498 (D): CA 55.116 55.116 54.365 0.751 RESID 498 (D): CB 42.236 42.236 39.932 2.304 RESID 498 (D): H 8.708 8.708 8.802 -0.094 RESID 499 (E): N 120.236 120.236 119.638 0.598 RESID 499 (E): HA 4.330 4.330 4.142 0.188 RESID 499 (E): C 176.304 176.304 178.203 -1.899 RESID 499 (E): CA 56.341 56.341 58.235 -1.894 RESID 499 (E): CB 30.082 30.082 28.583 1.499 RESID 499 (E): H 8.590 8.590 8.718 -0.128 RESID 500 (S): N 116.795 116.795 115.814 0.981 RESID 500 (S): HA 4.442 4.442 4.334 0.108 RESID 500 (S): C 174.292 174.292 175.523 -1.231 RESID 500 (S): CA 58.382 58.382 59.993 -1.611 RESID 500 (S): CB 63.744 63.744 62.907 0.837 RESID 500 (S): H 8.297 8.297 7.826 0.471 RESID 501 (I): N 121.975 121.975 120.656 1.319 RESID 501 (I): HA 4.231 4.231 3.891 0.340 RESID 501 (I): C 175.043 175.043 176.338 -1.295 RESID 501 (I): CA 60.977 60.977 62.638 -1.661 RESID 501 (I): CB 38.957 38.957 38.358 0.599 RESID 501 (I): H 8.053 8.053 7.567 0.486 N HA C CA CB H RESID 350 (K): ----- -0.081 ----- 0.318 -0.087 ----- RESID 351 (L): -1.853 -0.149 -0.367 0.378 -0.129 0.143 RESID 352 (K): -2.549 -0.138 0.400 1.006 0.366 -0.545 RESID 353 (S): -1.731 0.041 0.332 -0.096 0.238 0.181 RESID 354 (V): 0.178 0.033 -0.572 -1.332 -0.055 -0.450 RESID 355 (L): -2.229 -0.245 -0.797 -1.865 1.038 0.044 RESID 356 (Q): 3.941 -0.266 -1.207 -0.346 -0.484 -0.584 RESID 357 (D): 4.192 -0.516 -1.055 1.079 -3.211 1.092 RESID 358 (A): -3.981 0.057 1.458 -0.302 0.320 -1.106 RESID 359 (R): -4.158 0.021 -1.036 -0.950 1.579 -0.511 RESID 360 (F): -1.500 -0.092 -0.334 -0.426 2.055 0.786 RESID 361 (F): -1.038 -0.373 -1.104 0.012 -0.572 -0.370 RESID 362 (L): -0.207 -0.041 -0.698 -0.826 1.256 -0.210 RESID 363 (I): 1.044 0.106 0.506 -3.041 -2.702 0.011 RESID 364 (K): 0.511 0.268 -1.810 -3.271 -4.802 0.733 RESID 365 (S): -9.400 -0.971 3.241 -3.553 0.323 -1.904 RESID 366 (N): 4.584 0.060 ----- 0.253 -0.992 1.039 RESID 367 (N): -2.880 0.196 ----- -0.492 0.879 0.371 RESID 368 (H): ----- -0.104 1.771 -0.127 1.485 ----- RESID 369 (E): 4.869 -0.136 0.992 2.223 -0.224 1.192 RESID 370 (N): -0.173 0.336 0.743 -1.051 -1.548 1.196 RESID 371 (V): 1.028 0.229 -0.136 -0.415 -0.837 -0.577 RESID 372 (S): 1.858 -0.082 0.949 0.591 -1.222 0.091 RESID 373 (L): 2.401 0.035 0.871 0.990 0.511 0.524 RESID 374 (A): 1.780 0.227 3.601 0.886 1.849 0.489 RESID 375 (K): 3.156 -0.514 -0.843 0.913 1.364 0.576 RESID 376 (A): -0.039 0.083 0.969 -0.133 0.894 0.091 RESID 377 (K): -2.104 0.039 -0.123 0.367 0.911 1.038 RESID 378 (G): 1.798 ----- 1.730 2.081 ----- 0.085 RESID 379 (V): -1.445 0.265 0.334 -1.107 2.053 -0.662 RESID 380 (W): -5.518 0.325 -0.093 -0.211 0.618 0.231 RESID 381 (S): 5.074 ----- -3.033 1.269 1.787 -1.454 RESID 382 (T): 2.398 0.605 ----- -1.893 -0.077 1.116 RESID 383 (L): 1.766 0.232 ----- -0.753 -0.721 -0.728 RESID 384 (P): ----- 0.235 0.632 1.267 0.775 ----- RESID 385 (V): 0.265 -0.107 1.244 1.322 -0.493 0.311 RESID 386 (N): 1.067 0.053 -1.056 -1.110 -0.280 -0.613 RESID 387 (E): 5.351 -0.253 -0.453 -0.379 0.232 0.378 RESID 388 (K): -3.462 0.199 0.363 -0.410 0.055 -0.291 RESID 389 (K): -1.099 -0.033 0.202 0.252 0.232 -0.257 RESID 390 (L): 1.096 0.100 -0.031 0.535 0.072 0.414 RESID 391 (N): 0.417 0.291 0.282 0.750 -0.413 0.399 RESID 392 (L): -1.307 -0.087 ----- 0.255 -0.131 -0.647 RESID 393 (A): 1.026 -0.049 -0.369 0.284 0.183 0.265 RESID 394 (F): -0.097 -0.215 0.245 0.632 -0.215 1.303 RESID 395 (R): -3.249 -0.033 -0.367 -0.010 0.970 -0.361 RESID 396 (S): -1.821 0.133 -0.153 -0.065 1.048 -0.076 RESID 397 (A): 3.353 0.087 1.168 0.045 0.526 0.690 RESID 398 (R): 1.726 -0.081 1.638 -0.159 -0.505 0.010 RESID 399 (S): 0.275 -0.045 -0.470 -1.275 -0.457 -0.728 RESID 400 (V): 4.747 -0.461 -0.963 0.278 -1.811 0.295 RESID 401 (I): 2.694 ----- -0.939 -1.423 -2.341 0.098 RESID 402 (L): -0.937 0.071 ----- -1.584 0.577 -0.030 RESID 403 (I): 1.422 -0.116 -0.706 0.386 0.352 -0.184 RESID 404 (F): -2.794 ----- 2.445 0.346 2.164 -0.801 RESID 405 (S): -0.321 0.593 1.973 -1.404 -2.615 0.939 RESID 406 (V): 10.551 -0.819 0.891 2.446 -1.659 1.561 RESID 407 (R): 5.089 0.287 -2.796 -2.134 1.481 1.023 RESID 408 (E): 2.511 -0.096 -0.736 1.529 -1.843 0.242 RESID 409 (S): -0.415 -0.195 0.638 1.347 1.094 0.743 RESID 410 (G): 3.175 ----- -0.957 0.442 ----- 0.972 RESID 411 (K): -4.477 -0.308 -2.403 -1.423 4.457 -0.300 RESID 412 (F): -7.225 0.418 0.938 -1.581 3.333 -0.015 RESID 413 (Q): -1.750 -0.204 -2.616 2.483 -1.361 -0.546 RESID 414 (G): -2.942 ----- 0.261 -1.232 ----- -0.532 RESID 415 (F): -3.376 0.024 0.663 1.544 0.069 1.422 RESID 416 (A): 3.162 -0.024 -1.344 -0.669 2.176 0.297 RESID 417 (R): -0.970 0.179 0.390 -0.922 0.592 0.242 RESID 418 (L): 0.898 0.085 1.153 0.488 2.336 0.372 RESID 419 (S): -1.081 0.509 -0.786 -1.619 1.092 0.226 RESID 420 (S): 3.500 -0.187 -1.790 0.740 2.685 0.198 RESID 421 (E): -6.936 0.263 1.232 -0.427 1.114 -0.671 RESID 422 (S): 3.984 -1.318 -0.280 -1.385 -2.137 0.812 RESID 423 (H): -3.555 0.004 ----- -0.479 0.601 -0.382 RESID 424 (H): ----- ----- ----- 1.682 0.125 ----- RESID 425 (G): -0.506 ----- ----- 0.885 ----- 0.683 RESID 426 (G): -0.086 ----- ----- -0.160 ----- 0.648 RESID 427 (S): 0.182 -0.019 ----- -0.334 -0.830 0.022 RESID 428 (P): ----- -0.260 ----- 0.633 -0.413 ----- RESID 429 (I): 3.149 -0.445 ----- -2.118 -0.900 -0.377 RESID 430 (H): 2.357 0.168 0.604 -1.138 0.141 -0.130 RESID 431 (W): -1.070 -0.141 0.407 -0.146 1.375 -0.333 RESID 432 (V): 2.220 -0.240 2.072 0.986 -2.372 1.724 RESID 433 (L): 2.049 -0.289 ----- 0.226 -0.154 0.263 RESID 434 (P): ----- -0.070 -1.290 -0.464 0.378 ----- RESID 435 (A): 1.257 -0.064 ----- 0.258 -0.850 -0.074 RESID 436 (G): 0.542 ----- -0.517 -0.117 ----- 0.097 RESID 437 (M): 0.467 0.011 0.033 -0.417 -0.122 0.265 RESID 438 (S): -0.474 -0.059 ----- -0.552 -0.171 -0.732 RESID 439 (A): -2.085 -0.375 ----- 0.768 -0.887 -0.062 RESID 440 (K): ----- -0.019 0.576 -0.310 0.204 ----- RESID 441 (M): 4.576 -0.416 -1.378 1.335 -0.700 0.162 RESID 442 (L): -2.784 -0.139 -0.847 -1.406 -1.413 -0.789 RESID 443 (G): 0.817 ----- -1.036 1.066 ----- -1.226 RESID 444 (G): -1.505 ----- ----- 0.073 ----- 0.273 RESID 445 (V): 2.353 0.377 0.640 -1.128 1.799 0.796 RESID 446 (F): 3.581 -0.915 0.664 3.306 -0.691 1.389 RESID 447 (K): -0.412 0.292 -0.646 -0.117 0.374 -1.127 RESID 448 (I): -1.701 -0.278 -1.420 0.148 -1.092 -0.699 RESID 449 (D): -1.925 0.002 1.349 -0.586 -0.213 0.112 RESID 450 (W): -1.466 -0.749 ----- 2.349 -0.564 -0.068 RESID 451 (I): 2.017 0.173 -0.670 -0.489 0.380 0.629 RESID 452 (C): 1.560 0.073 0.851 0.210 -0.855 0.134 RESID 453 (R): 5.696 0.135 -1.630 -0.055 0.299 1.562 RESID 454 (R): 0.123 -0.025 -2.094 -1.041 0.866 0.452 RESID 455 (E): -8.412 -0.079 1.116 -1.254 1.209 -0.887 RESID 456 (L): -1.705 -0.047 ----- -0.556 1.813 -0.609 RESID 457 (P): ----- 0.105 ----- 0.352 0.283 ----- RESID 458 (F): 2.013 ----- ----- -3.428 -0.898 0.114 RESID 459 (T): ----- -0.049 0.703 -0.509 -0.272 ----- RESID 460 (K): -2.530 0.105 -0.524 -1.179 -0.118 0.018 RESID 461 (S): -2.906 -0.172 0.858 0.368 2.262 0.316 RESID 462 (A): -0.547 0.124 -1.398 0.384 0.367 -0.238 RESID 463 (H): 0.144 0.012 -0.183 -0.010 0.844 0.594 RESID 464 (L): 1.500 -0.001 -0.078 -0.601 -0.633 0.165 RESID 465 (T): 3.798 -0.330 -0.462 -1.737 -1.708 0.146 RESID 466 (N): -2.067 0.157 ----- -2.192 1.639 0.046 RESID 467 (P): ----- -0.224 -0.086 0.593 0.778 ----- RESID 468 (W): -2.335 0.537 -0.679 -1.643 0.009 -0.779 RESID 469 (N): 2.136 0.383 -0.197 -1.140 -2.292 0.466 RESID 470 (E): -5.462 -0.468 -1.573 0.492 -0.717 -0.119 RESID 471 (H): -5.529 -1.008 0.281 1.112 -0.217 -0.295 RESID 472 (K): 0.040 -0.035 ----- 0.753 -0.605 -0.524 RESID 473 (P): ----- 0.037 ----- 0.290 0.333 ----- RESID 474 (V): 7.717 -0.098 -4.268 -1.200 0.799 -0.029 RESID 475 (K): -4.108 -0.563 -1.446 0.112 -3.594 -0.606 RESID 476 (I): 1.741 -0.290 -0.883 0.299 -0.976 0.687 RESID 477 (G): 6.391 ----- -1.717 1.246 ----- -0.727 RESID 478 (R): 2.838 0.068 -1.526 -0.928 0.816 0.124 RESID 479 (D): 1.021 -0.465 0.745 2.146 3.437 0.650 RESID 480 (G): 8.890 ----- -1.026 -0.410 ----- 0.854 RESID 481 (Q): 2.297 -0.426 -0.056 1.096 -0.483 0.553 RESID 482 (E): 4.392 0.414 1.310 1.627 ----- 0.532 RESID 483 (I): -0.436 -0.188 -1.985 -0.126 -0.114 -0.061 RESID 484 (E): 5.162 -0.668 -3.994 1.601 -1.156 -1.921 RESID 485 (L): -2.009 -0.379 -0.052 1.136 1.811 -2.477 RESID 486 (E): 5.929 -0.159 -0.512 1.063 -0.090 0.085 RESID 487 (C): 1.392 -0.245 -0.662 -0.640 -1.889 0.384 RESID 488 (G): 0.087 ----- -0.450 -0.609 ----- 0.675 RESID 489 (T): 0.449 -0.348 -1.158 1.022 0.084 0.804 RESID 490 (Q): -2.396 -0.293 0.383 -0.119 0.064 0.350 RESID 491 (L): 1.139 -0.245 -0.271 0.316 0.494 0.922 RESID 492 (C): -0.414 -0.163 0.706 1.923 1.132 0.346 RESID 493 (L): 2.110 -0.183 -0.268 0.228 -0.586 0.448 RESID 494 (L): 4.380 -0.330 1.791 1.507 1.764 0.306 RESID 495 (F): -3.759 -0.270 ----- 0.264 -0.169 -0.305 RESID 496 (P): ----- 0.075 ----- -0.539 -0.959 ----- RESID 497 (P): ----- -0.049 0.208 -0.118 -0.436 ----- RESID 498 (D): 2.197 0.083 -0.985 0.751 2.304 -0.094 RESID 499 (E): 0.598 0.188 -1.899 -1.894 1.499 -0.128 RESID 500 (S): 0.981 0.108 -1.231 -1.611 0.837 0.471 RESID 501 (I): 1.319 0.340 -1.295 -1.661 0.599 0.486 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 139 Average Difference: -0.383 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 157 Average Difference: 0.084 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.287 ppm Count: 124 Average Difference: 0.204 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 153 Average Difference: 0.084 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 141 Average Difference: -0.112 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 139 Average Difference: -0.094 +/- 0.697 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.373 -0.088 RESID 348 (T): CA 62.540 62.540 62.609 -0.069 RESID 348 (T): CB 69.602 69.602 68.778 0.824 RESID 350 (K): HA 4.170 4.170 4.134 0.036 RESID 350 (K): CA 58.474 58.474 58.583 -0.109 RESID 350 (K): CB 32.279 32.279 32.054 0.225 RESID 351 (L): N 120.213 120.213 122.951 -2.738 RESID 351 (L): HA 4.100 4.100 4.203 -0.103 RESID 351 (L): C 177.903 177.903 178.276 -0.373 RESID 351 (L): CA 57.512 57.512 57.431 0.081 RESID 351 (L): CB 41.589 41.589 41.248 0.341 RESID 351 (L): H 8.024 8.024 7.850 0.174 RESID 352 (K): N 116.917 116.917 119.427 -2.510 RESID 352 (K): HA 3.787 3.787 4.000 -0.213 RESID 352 (K): C 179.038 179.038 178.793 0.245 RESID 352 (K): CA 59.975 59.975 58.890 1.085 RESID 352 (K): CB 31.965 31.965 31.599 0.366 RESID 352 (K): H 8.058 8.058 7.847 0.211 RESID 353 (S): N 112.249 112.249 113.596 -1.347 RESID 353 (S): HA 4.260 4.260 4.228 0.032 RESID 353 (S): C 176.897 176.897 176.671 0.226 RESID 353 (S): CA 61.161 61.161 61.411 -0.250 RESID 353 (S): CB 63.077 63.077 62.844 0.233 RESID 353 (S): H 7.844 7.844 7.590 0.254 RESID 354 (V): N 119.186 119.186 118.563 0.623 RESID 354 (V): HA 4.017 4.017 3.954 0.063 RESID 354 (V): C 176.094 176.094 176.890 -0.796 RESID 354 (V): CA 63.999 63.999 65.683 -1.684 RESID 354 (V): CB 31.878 31.878 31.790 0.088 RESID 354 (V): H 7.685 7.685 7.856 -0.171 RESID 355 (L): N 115.840 115.840 117.402 -1.562 RESID 355 (L): HA 4.037 4.037 4.328 -0.291 RESID 355 (L): C 177.550 177.550 178.238 -0.688 RESID 355 (L): CA 54.949 54.949 56.919 -1.970 RESID 355 (L): CB 41.746 41.746 40.754 0.992 RESID 355 (L): H 7.422 7.422 7.254 0.168 RESID 356 (Q): N 119.443 119.443 115.280 4.163 RESID 356 (Q): HA 3.962 3.962 4.216 -0.254 RESID 356 (Q): C 175.804 175.804 176.997 -1.193 RESID 356 (Q): CA 57.267 57.267 57.614 -0.347 RESID 356 (Q): CB 28.681 28.681 29.067 -0.386 RESID 356 (Q): H 7.068 7.068 7.676 -0.608 RESID 357 (D): N 121.863 121.863 117.428 4.435 RESID 357 (D): HA 4.309 4.309 4.822 -0.513 RESID 357 (D): C 173.997 173.997 175.003 -1.006 RESID 357 (D): CA 55.237 55.237 54.147 1.090 RESID 357 (D): CB 40.328 40.328 43.533 -3.205 RESID 357 (D): H 9.042 9.042 7.843 1.199 RESID 358 (A): N 119.763 119.763 123.849 -4.086 RESID 358 (A): HA 4.611 4.611 4.590 0.021 RESID 358 (A): C 177.500 177.500 176.059 1.441 RESID 358 (A): CA 51.476 51.476 51.771 -0.295 RESID 358 (A): CB 20.108 20.108 19.764 0.344 RESID 358 (A): H 6.955 6.955 8.107 -1.152 RESID 359 (R): N 114.874 114.874 119.369 -4.495 RESID 359 (R): HA 4.623 4.623 4.616 0.007 RESID 359 (R): C 174.269 174.269 175.347 -1.078 RESID 359 (R): CA 54.279 54.279 55.252 -0.973 RESID 359 (R): CB 33.639 33.639 32.072 1.567 RESID 359 (R): H 7.749 7.749 8.301 -0.552 RESID 360 (F): N 119.607 119.607 120.946 -1.339 RESID 360 (F): HA 5.268 5.268 5.421 -0.153 RESID 360 (F): C 174.957 174.957 175.381 -0.424 RESID 360 (F): CA 56.423 56.423 56.806 -0.383 RESID 360 (F): CB 43.358 43.358 41.488 1.870 RESID 360 (F): H 8.975 8.975 8.162 0.813 RESID 361 (F): N 119.346 119.346 119.900 -0.554 RESID 361 (F): HA 4.929 4.929 5.341 -0.412 RESID 361 (F): C 173.329 173.329 174.432 -1.103 RESID 361 (F): CA 56.478 56.478 56.537 -0.059 RESID 361 (F): CB 42.471 42.471 43.250 -0.779 RESID 361 (F): H 9.111 9.111 9.440 -0.329 RESID 362 (L): N 125.607 125.607 125.752 -0.145 RESID 362 (L): HA 4.604 4.604 4.694 -0.090 RESID 362 (L): C 174.016 174.016 174.938 -0.922 RESID 362 (L): CA 54.128 54.128 54.796 -0.668 RESID 362 (L): CB 44.265 44.265 42.963 1.302 RESID 362 (L): H 9.005 9.005 9.129 -0.124 RESID 363 (I): N 129.378 129.378 128.558 0.820 RESID 363 (I): HA 4.538 4.538 5.130 -0.592 RESID 363 (I): C 175.051 175.051 175.475 -0.424 RESID 363 (I): CA 55.741 55.741 58.021 -2.280 RESID 363 (I): CB 37.090 37.090 38.473 -1.383 RESID 363 (I): H 8.980 8.980 8.980 0.000 RESID 364 (K): N 125.419 125.419 126.346 -0.927 RESID 364 (K): HA 5.481 5.481 5.157 0.324 RESID 364 (K): C 173.706 173.706 175.731 -2.025 RESID 364 (K): CA 50.279 50.279 53.577 -3.298 RESID 364 (K): CB 31.234 31.234 35.855 -4.621 RESID 364 (K): H 9.255 9.255 9.046 0.209 RESID 365 (S): N 105.270 105.270 113.728 -8.458 RESID 365 (S): HA 3.830 3.830 4.784 -0.954 RESID 365 (S): C 176.937 176.937 173.671 3.266 RESID 365 (S): CA 53.266 53.266 57.101 -3.835 RESID 365 (S): CB 66.038 66.038 65.475 0.563 RESID 365 (S): H 6.465 6.465 7.986 -1.521 RESID 366 (N): N 127.222 127.222 122.578 4.644 RESID 366 (N): HA 4.750 4.750 4.775 -0.025 RESID 366 (N): CA 54.382 54.382 53.587 0.794 RESID 366 (N): CB 38.115 38.115 38.887 -0.772 RESID 366 (N): H 10.060 10.060 8.983 1.077 RESID 367 (N): N 112.125 112.125 115.661 -3.536 RESID 367 (N): HA 5.078 5.078 4.903 0.175 RESID 367 (N): CA 51.938 51.938 51.650 0.288 RESID 367 (N): CB 41.274 41.274 41.047 0.227 RESID 367 (N): H 8.180 8.180 7.770 0.410 RESID 368 (H): HA 4.333 4.333 4.531 -0.198 RESID 368 (H): C 178.715 178.715 177.231 1.484 RESID 368 (H): CA 59.472 59.472 59.278 0.194 RESID 368 (H): CB 31.436 31.436 30.059 1.377 RESID 369 (E): N 124.076 124.076 120.289 3.787 RESID 369 (E): HA 4.074 4.074 4.210 -0.136 RESID 369 (E): C 180.139 180.139 178.793 1.346 RESID 369 (E): CA 61.829 61.829 60.295 1.534 RESID 369 (E): CB 28.763 28.763 28.875 -0.112 RESID 369 (E): H 10.248 10.248 9.025 1.223 RESID 370 (N): N 118.192 118.192 117.320 0.872 RESID 370 (N): HA 5.215 5.215 4.856 0.359 RESID 370 (N): C 178.685 178.685 177.778 0.907 RESID 370 (N): CA 55.950 55.950 57.067 -1.117 RESID 370 (N): CB 37.157 37.157 38.453 -1.296 RESID 370 (N): H 9.055 9.055 8.181 0.874 RESID 371 (V): N 121.762 121.762 120.528 1.234 RESID 371 (V): HA 3.969 3.969 3.783 0.186 RESID 371 (V): C 177.322 177.322 177.414 -0.092 RESID 371 (V): CA 66.705 66.705 66.999 -0.294 RESID 371 (V): CB 30.971 30.971 31.807 -0.836 RESID 371 (V): H 7.195 7.195 7.931 -0.736 RESID 372 (S): N 117.428 117.428 115.783 1.645 RESID 372 (S): HA 4.056 4.056 4.145 -0.089 RESID 372 (S): C 177.806 177.806 176.904 0.902 RESID 372 (S): CA 62.119 62.119 61.528 0.591 RESID 372 (S): CB 62.027 62.027 63.255 -1.228 RESID 372 (S): H 8.386 8.386 8.037 0.349 RESID 373 (L): N 125.046 125.046 122.632 2.414 RESID 373 (L): HA 4.207 4.207 4.168 0.039 RESID 373 (L): C 178.848 178.848 177.967 0.881 RESID 373 (L): CA 58.703 58.703 57.705 0.999 RESID 373 (L): CB 42.351 42.351 41.896 0.455 RESID 373 (L): H 8.475 8.475 8.381 0.094 RESID 374 (A): N 123.286 123.286 121.227 2.059 RESID 374 (A): HA 4.816 4.816 4.582 0.234 RESID 374 (A): C 183.318 183.318 179.738 3.580 RESID 374 (A): CA 56.193 56.193 55.267 0.926 RESID 374 (A): CB 21.213 21.213 19.400 1.813 RESID 374 (A): H 8.740 8.740 8.203 0.537 RESID 375 (K): N 120.307 120.307 117.029 3.278 RESID 375 (K): HA 3.166 3.166 3.773 -0.607 RESID 375 (K): C 177.408 177.408 178.036 -0.628 RESID 375 (K): CA 59.449 59.449 58.436 1.013 RESID 375 (K): CB 32.737 32.737 31.459 1.278 RESID 375 (K): H 8.393 8.393 7.895 0.498 RESID 376 (A): N 121.591 121.591 120.599 0.992 RESID 376 (A): HA 4.259 4.259 4.162 0.097 RESID 376 (A): C 180.136 180.136 178.936 1.200 RESID 376 (A): CA 54.240 54.240 54.165 0.075 RESID 376 (A): CB 19.323 19.323 18.570 0.753 RESID 376 (A): H 7.691 7.691 7.601 0.090 RESID 377 (K): N 113.573 113.573 115.262 -1.689 RESID 377 (K): HA 4.497 4.497 4.485 0.012 RESID 377 (K): C 177.469 177.469 177.427 0.042 RESID 377 (K): CA 55.804 55.804 55.317 0.487 RESID 377 (K): CB 34.569 34.569 34.016 0.553 RESID 377 (K): H 8.661 8.661 7.532 1.129 RESID 378 (G): N 110.593 110.593 108.842 1.751 RESID 378 (G): C 174.883 174.883 173.256 1.627 RESID 378 (G): CA 48.078 48.078 46.185 1.893 RESID 378 (G): H 8.507 8.507 8.545 -0.038 RESID 379 (V): N 109.376 109.376 111.988 -2.612 RESID 379 (V): HA 5.845 5.845 5.574 0.271 RESID 379 (V): C 174.006 174.006 173.721 0.285 RESID 379 (V): CA 57.896 57.896 59.706 -1.810 RESID 379 (V): CB 37.372 37.372 35.334 2.038 RESID 379 (V): H 7.177 7.177 7.783 -0.606 RESID 380 (W): N 114.912 114.912 120.838 -5.926 RESID 380 (W): HA 5.597 5.597 5.262 0.335 RESID 380 (W): C 173.146 173.146 173.082 0.064 RESID 380 (W): CA 56.650 56.650 56.464 0.186 RESID 380 (W): CB 34.891 34.891 33.949 0.942 RESID 380 (W): H 8.967 8.967 8.973 -0.006 RESID 381 (S): N 121.164 121.164 116.567 4.597 RESID 381 (S): C 169.071 169.071 171.857 -2.786 RESID 381 (S): CA 58.171 58.171 56.510 1.661 RESID 381 (S): CB 67.410 67.410 64.014 3.396 RESID 381 (S): H 5.088 5.088 6.501 -1.413 RESID 382 (T): N 118.263 118.263 116.797 1.466 RESID 382 (T): HA 4.808 4.808 4.179 0.629 RESID 382 (T): CA 58.014 58.014 60.124 -2.110 RESID 382 (T): CB 70.265 70.265 70.304 -0.039 RESID 382 (T): H 9.358 9.358 8.188 1.170 RESID 383 (L): N 122.995 122.995 121.563 1.432 RESID 383 (L): HA 4.646 4.646 4.607 0.039 RESID 383 (L): CA 53.693 53.693 54.424 -0.731 RESID 383 (L): CB 40.472 40.472 40.871 -0.399 RESID 383 (L): H 7.922 7.922 8.712 -0.790 RESID 384 (P): HA 4.412 4.412 4.184 0.229 RESID 384 (P): C 179.424 179.424 178.821 0.603 RESID 384 (P): CA 66.970 66.970 65.748 1.222 RESID 384 (P): CB 32.528 32.528 31.749 0.779 RESID 385 (V): N 117.084 117.084 116.681 0.403 RESID 385 (V): HA 3.764 3.764 3.879 -0.115 RESID 385 (V): C 178.457 178.457 177.175 1.282 RESID 385 (V): CA 66.430 66.430 65.046 1.384 RESID 385 (V): CB 31.373 31.373 31.890 -0.517 RESID 385 (V): H 8.428 8.428 8.130 0.298 RESID 386 (N): N 119.648 119.648 118.576 1.072 RESID 386 (N): HA 4.633 4.633 4.554 0.079 RESID 386 (N): C 176.591 176.591 177.691 -1.100 RESID 386 (N): CA 54.530 54.530 55.707 -1.177 RESID 386 (N): CB 37.895 37.895 38.121 -0.226 RESID 386 (N): H 7.325 7.325 7.842 -0.517 RESID 387 (E): N 125.658 125.658 120.051 5.607 RESID 387 (E): HA 3.854 3.854 4.133 -0.279 RESID 387 (E): C 177.917 177.917 178.399 -0.482 RESID 387 (E): CA 59.232 59.232 59.653 -0.421 RESID 387 (E): CB 29.608 29.608 29.393 0.215 RESID 387 (E): H 8.986 8.986 8.567 0.419 RESID 388 (K): N 116.892 116.892 119.565 -2.673 RESID 388 (K): HA 4.156 4.156 4.043 0.113 RESID 388 (K): C 178.772 178.772 178.522 0.250 RESID 388 (K): CA 59.415 59.415 59.047 0.368 RESID 388 (K): CB 32.312 32.312 32.116 0.196 RESID 388 (K): H 7.490 7.490 7.700 -0.210 RESID 389 (K): N 118.355 118.355 119.560 -1.205 RESID 389 (K): HA 4.004 4.004 4.106 -0.102 RESID 389 (K): C 179.471 179.471 179.146 0.325 RESID 389 (K): CA 59.629 59.629 59.315 0.314 RESID 389 (K): CB 32.627 32.627 32.456 0.171 RESID 389 (K): H 7.202 7.202 7.482 -0.280 RESID 390 (L): N 120.598 120.598 119.793 0.805 RESID 390 (L): HA 3.529 3.529 3.442 0.087 RESID 390 (L): C 178.770 178.770 178.791 -0.021 RESID 390 (L): CA 57.752 57.752 57.225 0.527 RESID 390 (L): CB 41.326 41.326 41.233 0.093 RESID 390 (L): H 8.476 8.476 7.988 0.488 RESID 391 (N): N 118.795 118.795 118.273 0.522 RESID 391 (N): HA 4.760 4.760 4.471 0.289 RESID 391 (N): C 178.298 178.298 177.963 0.335 RESID 391 (N): CA 56.637 56.637 55.937 0.700 RESID 391 (N): CB 37.921 37.921 38.270 -0.349 RESID 391 (N): H 8.327 8.327 8.009 0.318 RESID 392 (L): N 118.602 118.602 119.958 -1.356 RESID 392 (L): HA 4.065 4.065 4.166 -0.101 RESID 392 (L): CA 57.821 57.821 57.483 0.337 RESID 392 (L): CB 41.588 41.588 41.755 -0.167 RESID 392 (L): H 7.827 7.827 7.839 -0.012 RESID 393 (A): N 122.947 122.947 121.359 1.588 RESID 393 (A): HA 4.077 4.077 4.081 -0.004 RESID 393 (A): C 178.807 178.807 178.949 -0.142 RESID 393 (A): CA 55.075 55.075 54.695 0.380 RESID 393 (A): CB 18.344 18.344 18.343 0.001 RESID 393 (A): H 8.175 8.175 7.938 0.237 RESID 394 (F): N 118.422 118.422 118.452 -0.030 RESID 394 (F): HA 3.943 3.943 4.172 -0.229 RESID 394 (F): C 177.226 177.226 176.994 0.232 RESID 394 (F): CA 61.467 61.467 60.845 0.622 RESID 394 (F): CB 38.916 38.916 39.145 -0.229 RESID 394 (F): H 8.874 8.874 7.587 1.287 RESID 395 (R): N 112.973 112.973 116.312 -3.339 RESID 395 (R): HA 4.084 4.084 4.125 -0.041 RESID 395 (R): C 176.872 176.872 177.256 -0.384 RESID 395 (R): CA 57.090 57.090 57.080 0.010 RESID 395 (R): CB 31.083 31.083 30.132 0.951 RESID 395 (R): H 7.380 7.380 7.676 -0.296 RESID 396 (S): N 112.074 112.074 113.879 -1.805 RESID 396 (S): HA 4.538 4.538 4.407 0.131 RESID 396 (S): C 173.255 173.255 173.390 -0.135 RESID 396 (S): CA 58.687 58.687 58.741 -0.054 RESID 396 (S): CB 64.967 64.967 63.928 1.038 RESID 396 (S): H 7.595 7.595 7.723 -0.128 RESID 397 (A): N 124.284 124.284 120.689 3.595 RESID 397 (A): HA 4.649 4.649 4.601 0.048 RESID 397 (A): C 177.289 177.289 175.655 1.634 RESID 397 (A): CA 50.968 50.968 51.006 -0.038 RESID 397 (A): CB 21.302 21.302 20.824 0.478 RESID 397 (A): H 7.836 7.836 7.117 0.719 RESID 398 (R): N 121.621 121.621 119.398 2.223 RESID 398 (R): HA 3.941 3.941 4.040 -0.099 RESID 398 (R): C 176.848 176.848 175.434 1.414 RESID 398 (R): CA 58.279 58.279 58.534 -0.255 RESID 398 (R): CB 30.377 30.377 30.888 -0.511 RESID 398 (R): H 8.762 8.762 8.626 0.136 RESID 399 (S): N 109.404 109.404 109.703 -0.299 RESID 399 (S): HA 4.589 4.589 4.679 -0.090 RESID 399 (S): C 171.564 171.564 172.113 -0.549 RESID 399 (S): CA 57.202 57.202 58.264 -1.062 RESID 399 (S): CB 66.275 66.275 66.908 -0.633 RESID 399 (S): H 7.012 7.012 7.778 -0.766 RESID 400 (V): N 126.207 126.207 121.545 4.662 RESID 400 (V): HA 4.497 4.497 4.912 -0.415 RESID 400 (V): C 173.507 173.507 174.685 -1.178 RESID 400 (V): CA 61.262 61.262 61.486 -0.224 RESID 400 (V): CB 32.847 32.847 34.637 -1.790 RESID 400 (V): H 9.136 9.136 8.865 0.271 RESID 401 (I): N 128.834 128.834 126.106 2.728 RESID 401 (I): C 173.823 173.823 174.697 -0.874 RESID 401 (I): CA 57.194 57.194 58.896 -1.702 RESID 401 (I): CB 36.857 36.857 39.249 -2.392 RESID 401 (I): H 9.189 9.189 9.110 0.079 RESID 402 (L): N 126.903 126.903 127.826 -0.923 RESID 402 (L): HA 4.837 4.837 4.764 0.073 RESID 402 (L): CA 52.450 52.450 54.091 -1.641 RESID 402 (L): CB 42.632 42.632 42.082 0.550 RESID 402 (L): H 9.174 9.174 9.185 -0.011 RESID 403 (I): N 124.568 124.568 123.221 1.347 RESID 403 (I): HA 4.509 4.509 4.673 -0.164 RESID 403 (I): C 174.651 174.651 175.524 -0.873 RESID 403 (I): CA 60.833 60.833 60.400 0.433 RESID 403 (I): CB 38.998 38.998 38.573 0.425 RESID 403 (I): H 8.860 8.860 9.087 -0.227 RESID 404 (F): N 125.452 125.452 128.547 -3.095 RESID 404 (F): C 178.143 178.143 175.644 2.499 RESID 404 (F): CA 58.793 58.793 58.713 0.080 RESID 404 (F): CB 42.522 42.522 40.127 2.394 RESID 404 (F): H 8.640 8.640 9.366 -0.726 RESID 405 (S): N 114.931 114.931 115.274 -0.343 RESID 405 (S): HA 5.702 5.702 5.122 0.580 RESID 405 (S): C 174.559 174.559 172.852 1.707 RESID 405 (S): CA 56.143 56.143 57.614 -1.471 RESID 405 (S): CB 63.617 63.617 66.312 -2.695 RESID 405 (S): H 9.301 9.301 8.395 0.906 RESID 406 (V): N 131.645 131.645 122.550 9.095 RESID 406 (V): HA 3.967 3.967 4.758 -0.791 RESID 406 (V): C 177.547 177.547 176.228 1.319 RESID 406 (V): CA 62.888 62.888 60.949 1.939 RESID 406 (V): CB 31.933 31.933 33.863 -1.930 RESID 406 (V): H 9.535 9.535 8.072 1.463 RESID 407 (R): N 131.551 131.551 126.699 4.852 RESID 407 (R): HA 4.298 4.298 4.079 0.219 RESID 407 (R): C 175.157 175.157 178.795 -3.638 RESID 407 (R): CA 58.080 58.080 60.497 -2.417 RESID 407 (R): CB 31.978 31.978 30.319 1.659 RESID 407 (R): H 9.415 9.415 8.453 0.962 RESID 408 (E): N 119.693 119.693 116.480 3.213 RESID 408 (E): HA 4.151 4.151 4.298 -0.147 RESID 408 (E): C 176.444 176.444 177.076 -0.632 RESID 408 (E): CA 59.505 59.505 57.697 1.808 RESID 408 (E): CB 27.638 27.638 29.338 -1.700 RESID 408 (E): H 8.602 8.602 8.601 0.001 RESID 409 (S): N 113.912 113.912 114.992 -1.080 RESID 409 (S): HA 4.358 4.358 4.486 -0.128 RESID 409 (S): C 176.433 176.433 175.704 0.729 RESID 409 (S): CA 59.850 59.850 58.934 0.916 RESID 409 (S): CB 64.913 64.913 63.779 1.134 RESID 409 (S): H 8.158 8.158 7.416 0.742 RESID 410 (G): N 112.529 112.529 109.885 2.644 RESID 410 (G): C 172.734 172.734 172.534 0.200 RESID 410 (G): CA 46.154 46.154 46.015 0.139 RESID 410 (G): H 9.218 9.218 7.884 1.334 RESID 411 (K): N 116.618 116.618 116.959 -0.341 RESID 411 (K): HA 4.114 4.114 3.375 0.739 RESID 411 (K): C 174.117 174.117 174.258 -0.141 RESID 411 (K): CA 54.380 54.380 54.542 -0.162 RESID 411 (K): CB 38.631 38.631 35.383 3.248 RESID 411 (K): H 6.855 6.855 7.015 -0.160 RESID 412 (F): N 116.720 116.720 122.513 -5.793 RESID 412 (F): HA 5.437 5.437 4.921 0.516 RESID 412 (F): C 177.851 177.851 176.923 0.928 RESID 412 (F): CA 56.781 56.781 58.305 -1.524 RESID 412 (F): CB 42.335 42.335 39.251 3.084 RESID 412 (F): H 8.632 8.632 8.463 0.169 RESID 413 (Q): N 120.952 120.952 122.482 -1.530 RESID 413 (Q): HA 4.470 4.470 4.627 -0.157 RESID 413 (Q): C 173.679 173.679 176.310 -2.631 RESID 413 (Q): CA 58.552 58.552 55.948 2.604 RESID 413 (Q): CB 28.877 28.877 30.145 -1.268 RESID 413 (Q): H 8.707 8.707 9.308 -0.601 RESID 414 (G): N 102.673 102.673 105.591 -2.918 RESID 414 (G): C 172.030 172.030 171.777 0.253 RESID 414 (G): CA 44.474 44.474 45.567 -1.093 RESID 414 (G): H 7.359 7.359 7.913 -0.554 RESID 415 (F): N 112.044 112.044 115.539 -3.495 RESID 415 (F): HA 5.826 5.826 5.806 0.020 RESID 415 (F): C 173.285 173.285 172.895 0.390 RESID 415 (F): CA 56.479 56.479 54.703 1.776 RESID 415 (F): CB 42.376 42.376 42.281 0.095 RESID 415 (F): H 9.036 9.036 7.602 1.434 RESID 416 (A): N 123.879 123.879 121.067 2.812 RESID 416 (A): HA 4.641 4.641 4.658 -0.017 RESID 416 (A): C 173.540 173.540 174.878 -1.338 RESID 416 (A): CA 50.050 50.050 50.772 -0.722 RESID 416 (A): CB 24.314 24.314 22.183 2.131 RESID 416 (A): H 9.242 9.242 9.017 0.225 RESID 417 (R): N 121.136 121.136 122.299 -1.163 RESID 417 (R): HA 5.186 5.186 5.019 0.167 RESID 417 (R): C 175.969 175.969 175.638 0.331 RESID 417 (R): CA 53.824 53.824 54.739 -0.915 RESID 417 (R): CB 33.132 33.132 32.483 0.649 RESID 417 (R): H 8.884 8.884 8.643 0.241 RESID 418 (L): N 128.327 128.327 127.540 0.787 RESID 418 (L): HA 4.303 4.303 4.203 0.100 RESID 418 (L): C 176.662 176.662 175.551 1.111 RESID 418 (L): CA 56.045 56.045 55.613 0.432 RESID 418 (L): CB 44.154 44.154 41.812 2.342 RESID 418 (L): H 8.977 8.977 8.592 0.385 RESID 419 (S): N 120.522 120.522 121.634 -1.112 RESID 419 (S): HA 4.985 4.985 4.480 0.505 RESID 419 (S): C 173.808 173.808 174.624 -0.816 RESID 419 (S): CA 57.791 57.791 59.404 -1.613 RESID 419 (S): CB 64.487 64.487 63.401 1.087 RESID 419 (S): H 9.082 9.082 8.788 0.294 RESID 420 (S): N 117.374 117.374 113.928 3.446 RESID 420 (S): HA 4.073 4.073 4.271 -0.198 RESID 420 (S): C 170.592 170.592 172.353 -1.761 RESID 420 (S): CA 57.619 57.619 56.919 0.700 RESID 420 (S): CB 67.048 67.048 64.316 2.732 RESID 420 (S): H 7.646 7.646 7.421 0.225 RESID 421 (E): N 113.100 113.100 120.032 -6.932 RESID 421 (E): HA 4.475 4.475 4.202 0.273 RESID 421 (E): C 178.184 178.184 176.918 1.266 RESID 421 (E): CA 55.489 55.489 55.997 -0.508 RESID 421 (E): CB 31.745 31.745 30.637 1.109 RESID 421 (E): H 7.531 7.531 8.196 -0.665 RESID 422 (S): N 120.216 120.216 116.061 4.155 RESID 422 (S): HA 3.321 3.321 4.620 -1.299 RESID 422 (S): C 174.399 174.399 174.642 -0.243 RESID 422 (S): CA 57.971 57.971 59.358 -1.387 RESID 422 (S): CB 61.833 61.833 63.931 -2.098 RESID 422 (S): H 9.304 9.304 8.486 0.818 RESID 423 (H): N 118.768 118.768 122.358 -3.590 RESID 423 (H): HA 4.825 4.825 4.810 0.015 RESID 423 (H): CA 55.067 55.067 55.613 -0.546 RESID 423 (H): CB 32.920 32.920 32.212 0.708 RESID 423 (H): H 8.196 8.196 8.626 -0.430 RESID 424 (H): CA 57.006 57.006 55.720 1.286 RESID 424 (H): CB 32.071 32.071 32.514 -0.443 RESID 425 (G): N 109.164 109.164 109.899 -0.735 RESID 425 (G): CA 45.859 45.859 45.069 0.790 RESID 425 (G): H 8.445 8.445 7.699 0.746 RESID 426 (G): N 108.287 108.287 108.085 0.202 RESID 426 (G): CA 44.023 44.023 44.160 -0.137 RESID 426 (G): H 8.280 8.280 7.583 0.697 RESID 427 (S): N 117.704 117.704 116.692 1.012 RESID 427 (S): HA 4.524 4.524 4.628 -0.104 RESID 427 (S): CA 56.885 56.885 56.235 0.650 RESID 427 (S): CB 62.560 62.560 63.715 -1.155 RESID 427 (S): H 8.323 8.323 8.299 0.024 RESID 428 (P): HA 4.176 4.176 4.546 -0.370 RESID 428 (P): CA 62.935 62.935 62.302 0.633 RESID 428 (P): CB 31.980 31.980 32.333 -0.353 RESID 429 (I): N 122.475 122.475 119.241 3.234 RESID 429 (I): HA 3.589 3.589 3.952 -0.363 RESID 429 (I): CA 58.257 58.257 60.399 -2.142 RESID 429 (I): CB 36.834 36.834 37.654 -0.820 RESID 429 (I): H 7.971 7.971 8.096 -0.125 RESID 430 (H): N 127.083 127.083 123.920 3.163 RESID 430 (H): HA 4.561 4.561 4.399 0.162 RESID 430 (H): C 174.520 174.520 174.383 0.137 RESID 430 (H): CA 54.317 54.317 55.022 -0.705 RESID 430 (H): CB 27.572 27.572 27.521 0.051 RESID 430 (H): H 8.331 8.331 8.547 -0.216 RESID 431 (W): N 121.510 121.510 122.708 -1.198 RESID 431 (W): HA 4.429 4.429 4.510 -0.081 RESID 431 (W): C 176.822 176.822 176.690 0.132 RESID 431 (W): CA 56.409 56.409 56.447 -0.038 RESID 431 (W): CB 31.328 31.328 29.968 1.360 RESID 431 (W): H 7.281 7.281 7.523 -0.242 RESID 432 (V): N 125.558 125.558 123.492 2.066 RESID 432 (V): HA 3.986 3.986 4.269 -0.283 RESID 432 (V): C 176.994 176.994 174.798 2.196 RESID 432 (V): CA 63.019 63.019 61.998 1.021 RESID 432 (V): CB 31.058 31.058 32.641 -1.583 RESID 432 (V): H 10.111 10.111 8.539 1.572 RESID 433 (L): N 131.040 131.040 129.582 1.458 RESID 433 (L): HA 4.454 4.454 4.684 -0.230 RESID 433 (L): CA 52.182 52.182 52.577 -0.395 RESID 433 (L): CB 41.421 41.421 40.999 0.422 RESID 433 (L): H 8.648 8.648 8.403 0.245 RESID 434 (P): HA 4.465 4.465 4.519 -0.054 RESID 434 (P): C 175.318 175.318 176.404 -1.086 RESID 434 (P): CA 61.780 61.780 62.233 -0.454 RESID 434 (P): CB 32.495 32.495 32.223 0.272 RESID 435 (A): N 124.253 124.253 123.995 0.258 RESID 435 (A): HA 4.101 4.101 4.198 -0.097 RESID 435 (A): CA 53.801 53.801 53.221 0.580 RESID 435 (A): CB 17.937 17.937 19.273 -1.336 RESID 435 (A): H 8.430 8.430 8.503 -0.073 RESID 436 (G): N 110.835 110.835 109.671 1.164 RESID 436 (G): C 173.989 173.989 174.669 -0.680 RESID 436 (G): CA 45.132 45.132 45.171 -0.039 RESID 436 (G): H 8.651 8.651 8.599 0.052 RESID 437 (M): N 120.075 120.075 119.378 0.697 RESID 437 (M): HA 4.631 4.631 4.765 -0.134 RESID 437 (M): C 174.776 174.776 174.298 0.478 RESID 437 (M): CA 55.293 55.293 54.586 0.707 RESID 437 (M): CB 34.209 34.209 36.306 -2.097 RESID 437 (M): H 7.912 7.912 7.578 0.334 RESID 438 (S): N 116.658 116.658 115.686 0.972 RESID 438 (S): HA 4.639 4.639 4.751 -0.112 RESID 438 (S): CA 56.132 56.132 57.377 -1.245 RESID 438 (S): CB 65.401 65.401 66.285 -0.884 RESID 438 (S): H 7.761 7.761 8.659 -0.898 RESID 439 (A): N 124.466 124.466 122.589 1.877 RESID 439 (A): HA 3.895 3.895 4.246 -0.351 RESID 439 (A): CA 54.959 54.959 54.297 0.662 RESID 439 (A): CB 17.885 17.885 18.590 -0.705 RESID 439 (A): H 8.866 8.866 8.798 0.068 RESID 440 (K): HA 4.090 4.090 4.116 -0.026 RESID 440 (K): C 178.368 178.368 177.577 0.791 RESID 440 (K): CA 57.505 57.505 57.965 -0.460 RESID 440 (K): CB 31.982 31.982 31.544 0.438 RESID 441 (M): N 118.750 118.750 116.360 2.390 RESID 441 (M): HA 4.027 4.027 4.326 -0.299 RESID 441 (M): C 174.546 174.546 175.549 -1.003 RESID 441 (M): CA 57.821 57.821 56.243 1.578 RESID 441 (M): CB 32.662 32.662 33.148 -0.486 RESID 441 (M): H 7.576 7.576 7.552 0.024 RESID 442 (L): N 115.410 115.410 116.161 -0.751 RESID 442 (L): HA 4.370 4.370 4.521 -0.151 RESID 442 (L): C 176.962 176.962 177.756 -0.794 RESID 442 (L): CA 52.652 52.652 53.162 -0.510 RESID 442 (L): CB 41.981 41.981 43.710 -1.729 RESID 442 (L): H 6.724 6.724 7.630 -0.906 RESID 443 (G): N 105.176 105.176 104.089 1.087 RESID 443 (G): C 174.610 174.610 175.544 -0.934 RESID 443 (G): CA 46.079 46.079 45.171 0.908 RESID 443 (G): H 7.438 7.438 8.058 -0.620 RESID 444 (G): N 109.055 109.055 110.578 -1.523 RESID 444 (G): CA 44.137 44.137 44.096 0.041 RESID 444 (G): H 8.304 8.304 8.029 0.275 RESID 445 (V): N 125.230 125.230 123.379 1.851 RESID 445 (V): HA 4.364 4.364 4.020 0.344 RESID 445 (V): C 176.063 176.063 175.415 0.648 RESID 445 (V): CA 62.295 62.295 63.875 -1.580 RESID 445 (V): CB 33.835 33.835 32.017 1.819 RESID 445 (V): H 8.420 8.420 7.601 0.819 RESID 446 (F): N 128.288 128.288 125.009 3.279 RESID 446 (F): HA 4.186 4.186 5.111 -0.925 RESID 446 (F): C 175.552 175.552 174.969 0.583 RESID 446 (F): CA 57.493 57.493 54.332 3.161 RESID 446 (F): CB 40.854 40.854 41.739 -0.885 RESID 446 (F): H 9.746 9.746 8.501 1.245 RESID 447 (K): N 121.242 121.242 121.215 0.027 RESID 447 (K): HA 4.824 4.824 4.589 0.235 RESID 447 (K): C 175.923 175.923 176.601 -0.678 RESID 447 (K): CA 55.854 55.854 55.714 0.140 RESID 447 (K): CB 32.844 32.844 32.610 0.234 RESID 447 (K): H 7.908 7.908 9.032 -1.124 RESID 448 (I): N 115.630 115.630 117.061 -1.431 RESID 448 (I): HA 4.969 4.969 5.185 -0.216 RESID 448 (I): C 173.097 173.097 174.493 -1.396 RESID 448 (I): CA 58.813 58.813 58.709 0.104 RESID 448 (I): CB 41.425 41.425 42.507 -1.082 RESID 448 (I): H 7.946 7.946 8.631 -0.685 RESID 449 (D): N 121.577 121.577 123.365 -1.788 RESID 449 (D): HA 4.996 4.996 4.989 0.007 RESID 449 (D): C 176.268 176.268 174.902 1.366 RESID 449 (D): CA 51.643 51.643 52.261 -0.618 RESID 449 (D): CB 42.446 42.446 42.679 -0.233 RESID 449 (D): H 8.754 8.754 8.590 0.164 RESID 450 (W): N 125.397 125.397 125.947 -0.550 RESID 450 (W): HA 3.676 3.676 4.487 -0.811 RESID 450 (W): CA 60.033 60.033 57.798 2.235 RESID 450 (W): CB 28.325 28.325 29.039 -0.714 RESID 450 (W): H 8.797 8.797 8.678 0.119 RESID 451 (I): N 124.531 124.531 124.922 -0.391 RESID 451 (I): HA 4.010 4.010 3.867 0.143 RESID 451 (I): C 175.318 175.318 176.034 -0.716 RESID 451 (I): CA 60.491 60.491 61.493 -1.002 RESID 451 (I): CB 37.701 37.701 37.435 0.266 RESID 451 (I): H 8.273 8.273 7.863 0.410 RESID 452 (C): N 117.664 117.664 116.035 1.629 RESID 452 (C): HA 4.628 4.628 4.476 0.152 RESID 452 (C): C 174.202 174.202 173.704 0.498 RESID 452 (C): CA 57.840 57.840 57.526 0.314 RESID 452 (C): CB 29.961 29.961 30.635 -0.674 RESID 452 (C): H 7.285 7.285 7.070 0.215 RESID 453 (R): N 128.982 128.982 124.005 4.977 RESID 453 (R): HA 4.416 4.416 4.300 0.116 RESID 453 (R): C 174.678 174.678 176.112 -1.434 RESID 453 (R): CA 55.640 55.640 55.357 0.283 RESID 453 (R): CB 30.220 30.220 29.942 0.278 RESID 453 (R): H 10.215 10.215 8.751 1.464 RESID 454 (R): N 120.916 120.916 120.246 0.670 RESID 454 (R): HA 4.356 4.356 4.363 -0.007 RESID 454 (R): C 173.386 173.386 175.419 -2.033 RESID 454 (R): CA 54.518 54.518 54.947 -0.429 RESID 454 (R): CB 31.606 31.606 31.103 0.503 RESID 454 (R): H 7.945 7.945 7.512 0.433 RESID 455 (E): N 112.822 112.822 120.900 -8.078 RESID 455 (E): HA 4.868 4.868 4.908 -0.040 RESID 455 (E): C 176.634 176.634 175.426 1.208 RESID 455 (E): CA 54.720 54.720 55.858 -1.137 RESID 455 (E): CB 32.356 32.356 31.160 1.196 RESID 455 (E): H 7.671 7.671 8.519 -0.848 RESID 456 (L): N 119.458 119.458 121.126 -1.668 RESID 456 (L): HA 4.853 4.853 4.898 -0.045 RESID 456 (L): CA 51.287 51.287 51.938 -0.651 RESID 456 (L): CB 46.628 46.628 44.863 1.765 RESID 456 (L): H 8.453 8.453 8.968 -0.515 RESID 457 (P): HA 4.530 4.530 4.394 0.136 RESID 457 (P): CA 62.479 62.479 62.309 0.169 RESID 457 (P): CB 32.473 32.473 32.320 0.153 RESID 458 (F): N 120.576 120.576 120.636 -0.060 RESID 458 (F): CA 55.691 55.691 59.747 -4.056 RESID 458 (F): CB 36.917 36.917 38.000 -1.083 RESID 458 (F): H 8.320 8.320 8.175 0.145 RESID 459 (T): HA 4.079 4.079 4.104 -0.025 RESID 459 (T): C 177.026 177.026 176.512 0.514 RESID 459 (T): CA 64.501 64.501 65.213 -0.712 RESID 459 (T): CB 67.918 67.918 68.431 -0.513 RESID 460 (K): N 118.182 118.182 120.745 -2.563 RESID 460 (K): HA 4.454 4.454 4.369 0.085 RESID 460 (K): C 176.118 176.118 176.703 -0.585 RESID 460 (K): CA 56.535 56.535 57.781 -1.246 RESID 460 (K): CB 32.646 32.646 32.756 -0.110 RESID 460 (K): H 7.579 7.579 7.634 -0.055 RESID 461 (S): N 110.236 110.236 113.049 -2.813 RESID 461 (S): HA 4.188 4.188 4.357 -0.169 RESID 461 (S): C 175.657 175.657 174.790 0.867 RESID 461 (S): CA 57.480 57.480 57.205 0.275 RESID 461 (S): CB 65.325 65.325 63.147 2.178 RESID 461 (S): H 7.909 7.909 7.643 0.266 RESID 462 (A): N 125.683 125.683 126.080 -0.397 RESID 462 (A): HA 4.195 4.195 3.990 0.205 RESID 462 (A): C 176.529 176.529 177.920 -1.391 RESID 462 (A): CA 55.042 55.042 54.684 0.359 RESID 462 (A): CB 19.050 19.050 18.655 0.395 RESID 462 (A): H 7.239 7.239 7.389 -0.150 RESID 463 (H): N 113.243 113.243 112.806 0.437 RESID 463 (H): HA 4.528 4.528 4.475 0.053 RESID 463 (H): C 175.092 175.092 175.338 -0.246 RESID 463 (H): CA 56.056 56.056 56.093 -0.037 RESID 463 (H): CB 29.834 29.834 28.975 0.859 RESID 463 (H): H 8.861 8.861 8.232 0.629 RESID 464 (L): N 122.985 122.985 121.625 1.360 RESID 464 (L): HA 4.412 4.412 4.403 0.009 RESID 464 (L): C 175.610 175.610 175.975 -0.365 RESID 464 (L): CA 53.847 53.847 54.606 -0.759 RESID 464 (L): CB 42.179 42.179 42.765 -0.586 RESID 464 (L): H 7.357 7.357 7.187 0.170 RESID 465 (T): N 114.363 114.363 110.804 3.559 RESID 465 (T): HA 4.320 4.320 4.684 -0.364 RESID 465 (T): C 172.534 172.534 172.974 -0.440 RESID 465 (T): CA 58.703 58.703 59.840 -1.137 RESID 465 (T): CB 70.248 70.248 72.473 -2.225 RESID 465 (T): H 8.111 8.111 7.972 0.139 RESID 466 (N): N 116.730 116.730 118.037 -1.307 RESID 466 (N): HA 5.118 5.118 5.008 0.110 RESID 466 (N): CA 48.289 48.289 49.752 -1.463 RESID 466 (N): CB 40.163 40.163 37.980 2.183 RESID 466 (N): H 8.156 8.156 7.972 0.184 RESID 467 (P): HA 3.151 3.151 3.377 -0.226 RESID 467 (P): C 175.904 175.904 176.430 -0.526 RESID 467 (P): CA 63.989 63.989 63.704 0.285 RESID 467 (P): CB 32.526 32.526 31.879 0.647 RESID 468 (W): N 114.797 114.797 117.974 -3.177 RESID 468 (W): HA 5.066 5.066 4.525 0.541 RESID 468 (W): C 174.991 174.991 175.643 -0.652 RESID 468 (W): CA 54.548 54.548 55.870 -1.322 RESID 468 (W): CB 27.724 27.724 27.256 0.468 RESID 468 (W): H 7.018 7.018 7.866 -0.848 RESID 469 (N): N 119.414 119.414 116.069 3.345 RESID 469 (N): HA 5.193 5.193 4.808 0.385 RESID 469 (N): C 174.466 174.466 174.451 0.015 RESID 469 (N): CA 51.313 51.313 52.184 -0.871 RESID 469 (N): CB 37.523 37.523 40.144 -2.621 RESID 469 (N): H 7.746 7.746 7.260 0.486 RESID 470 (E): N 113.846 113.846 119.119 -5.273 RESID 470 (E): HA 3.829 3.829 4.287 -0.458 RESID 470 (E): C 174.775 174.775 176.596 -1.821 RESID 470 (E): CA 57.245 57.245 56.966 0.279 RESID 470 (E): CB 27.522 27.522 28.429 -0.907 RESID 470 (E): H 8.640 8.640 8.720 -0.080 RESID 471 (H): N 108.193 108.193 114.029 -5.836 RESID 471 (H): HA 3.229 3.229 4.234 -1.005 RESID 471 (H): C 174.348 174.348 174.073 0.275 RESID 471 (H): CA 58.844 58.844 57.712 1.132 RESID 471 (H): CB 27.130 27.130 27.566 -0.436 RESID 471 (H): H 7.338 7.338 7.656 -0.318 RESID 472 (K): N 118.919 118.919 118.865 0.054 RESID 472 (K): HA 4.452 4.452 4.449 0.003 RESID 472 (K): CA 55.697 55.697 55.101 0.596 RESID 472 (K): CB 31.936 31.936 32.576 -0.640 RESID 472 (K): H 7.445 7.445 7.906 -0.461 RESID 473 (P): HA 4.478 4.478 4.384 0.094 RESID 473 (P): CA 63.510 63.510 63.424 0.086 RESID 473 (P): CB 32.465 32.465 32.096 0.369 RESID 474 (V): N 123.919 123.919 122.607 1.312 RESID 474 (V): HA 3.903 3.903 3.671 0.232 RESID 474 (V): C 172.270 172.270 176.373 -4.103 RESID 474 (V): CA 63.669 63.669 64.633 -0.964 RESID 474 (V): CB 32.444 32.444 32.236 0.208 RESID 474 (V): H 8.191 8.191 8.087 0.104 RESID 475 (K): N 113.288 113.288 116.871 -3.583 RESID 475 (K): HA 3.473 3.473 3.505 -0.032 RESID 475 (K): C 175.108 175.108 176.587 -1.479 RESID 475 (K): CA 57.277 57.277 57.043 0.234 RESID 475 (K): CB 28.773 28.773 31.198 -2.425 RESID 475 (K): H 7.177 7.177 7.783 -0.606 RESID 476 (I): N 121.770 121.770 120.098 1.672 RESID 476 (I): HA 3.707 3.707 3.886 -0.179 RESID 476 (I): C 175.026 175.026 175.998 -0.972 RESID 476 (I): CA 61.678 61.678 61.601 0.077 RESID 476 (I): CB 37.094 37.094 37.893 -0.799 RESID 476 (I): H 8.219 8.219 7.479 0.740 RESID 477 (G): N 113.319 113.319 107.657 5.662 RESID 477 (G): C 172.130 172.130 173.773 -1.643 RESID 477 (G): CA 45.654 45.654 44.317 1.337 RESID 477 (G): H 7.560 7.560 8.284 -0.724 RESID 478 (R): N 123.835 123.835 120.024 3.811 RESID 478 (R): HA 4.394 4.394 4.299 0.095 RESID 478 (R): C 175.161 175.161 176.429 -1.268 RESID 478 (R): CA 54.102 54.102 55.108 -1.006 RESID 478 (R): CB 31.940 31.940 30.941 0.999 RESID 478 (R): H 8.633 8.633 8.466 0.167 RESID 479 (D): N 118.261 118.261 118.190 0.071 RESID 479 (D): HA 4.117 4.117 4.598 -0.481 RESID 479 (D): C 178.271 178.271 177.551 0.720 RESID 479 (D): CA 56.800 56.800 55.644 1.156 RESID 479 (D): CB 44.009 44.009 41.461 2.548 RESID 479 (D): H 9.024 9.024 8.366 0.658 RESID 480 (G): N 118.424 118.424 113.444 4.980 RESID 480 (G): C 173.823 173.823 174.592 -0.769 RESID 480 (G): CA 45.333 45.333 45.673 -0.340 RESID 480 (G): H 9.769 9.769 8.821 0.948 RESID 481 (Q): N 122.776 122.776 120.509 2.267 RESID 481 (Q): HA 3.951 3.951 4.381 -0.430 RESID 481 (Q): C 174.972 174.972 175.126 -0.154 RESID 481 (Q): CA 56.047 56.047 55.041 1.006 RESID 481 (Q): CB 29.422 29.422 29.776 -0.354 RESID 481 (Q): H 8.226 8.226 7.684 0.542 RESID 482 (E): N 130.376 130.376 126.265 4.111 RESID 482 (E): HA 4.449 4.449 3.958 0.491 RESID 482 (E): C 177.101 177.101 175.766 1.335 RESID 482 (E): CA 56.839 56.839 55.342 1.497 RESID 482 (E): H 9.098 9.098 8.599 0.499 RESID 483 (I): N 126.412 126.412 126.875 -0.463 RESID 483 (I): HA 3.918 3.918 4.125 -0.207 RESID 483 (I): C 173.089 173.089 175.017 -1.928 RESID 483 (I): CA 60.178 60.178 60.180 -0.002 RESID 483 (I): CB 39.723 39.723 39.999 -0.276 RESID 483 (I): H 8.444 8.444 8.493 -0.049 RESID 484 (E): N 129.557 129.557 124.582 4.975 RESID 484 (E): HA 1.320 1.320 2.033 -0.713 RESID 484 (E): C 173.486 173.486 177.458 -3.972 RESID 484 (E): CA 57.090 57.090 55.522 1.568 RESID 484 (E): CB 29.351 29.351 30.548 -1.197 RESID 484 (E): H 6.121 6.121 8.092 -1.971 RESID 485 (L): N 123.598 123.598 125.564 -1.966 RESID 485 (L): HA 3.889 3.889 4.269 -0.380 RESID 485 (L): C 178.027 178.027 178.128 -0.101 RESID 485 (L): CA 59.850 59.850 58.739 1.111 RESID 485 (L): CB 43.257 43.257 41.448 1.809 RESID 485 (L): H 5.797 5.797 8.239 -2.442 RESID 486 (E): N 123.325 123.325 117.413 5.912 RESID 486 (E): HA 3.879 3.879 4.032 -0.153 RESID 486 (E): C 178.236 178.236 178.704 -0.468 RESID 486 (E): CA 59.841 59.841 58.794 1.047 RESID 486 (E): CB 28.316 28.316 28.393 -0.077 RESID 486 (E): H 8.935 8.935 8.839 0.096 RESID 487 (C): N 121.625 121.625 120.240 1.385 RESID 487 (C): HA 3.757 3.757 3.996 -0.239 RESID 487 (C): C 175.782 175.782 176.437 -0.655 RESID 487 (C): CA 61.972 61.972 62.607 -0.635 RESID 487 (C): CB 25.537 25.537 27.413 -1.876 RESID 487 (C): H 8.172 8.172 7.783 0.389 RESID 488 (G): N 105.717 105.717 105.672 0.045 RESID 488 (G): C 174.061 174.061 174.319 -0.258 RESID 488 (G): CA 45.594 45.594 46.151 -0.557 RESID 488 (G): H 8.561 8.561 7.917 0.644 RESID 489 (T): N 118.467 118.467 118.289 0.178 RESID 489 (T): HA 3.298 3.298 3.681 -0.383 RESID 489 (T): C 175.097 175.097 176.277 -1.180 RESID 489 (T): CA 67.528 67.528 66.723 0.805 RESID 489 (T): CB 68.747 68.747 68.650 0.097 RESID 489 (T): H 7.586 7.586 6.832 0.754 RESID 490 (Q): N 117.225 117.225 119.571 -2.346 RESID 490 (Q): HA 3.647 3.647 3.950 -0.303 RESID 490 (Q): C 178.779 178.779 178.395 0.384 RESID 490 (Q): CA 58.612 58.612 58.713 -0.101 RESID 490 (Q): CB 28.322 28.322 28.266 0.056 RESID 490 (Q): H 7.846 7.846 7.483 0.363 RESID 491 (L): N 120.185 120.185 118.896 1.289 RESID 491 (L): HA 3.643 3.643 3.872 -0.229 RESID 491 (L): C 178.354 178.354 178.589 -0.235 RESID 491 (L): CA 57.801 57.801 57.411 0.390 RESID 491 (L): CB 41.620 41.620 41.169 0.451 RESID 491 (L): H 8.188 8.188 7.257 0.931 RESID 492 (C): N 115.095 115.095 115.632 -0.537 RESID 492 (C): HA 3.681 3.681 3.851 -0.170 RESID 492 (C): C 177.797 177.797 176.618 1.179 RESID 492 (C): CA 64.202 64.202 62.632 1.570 RESID 492 (C): CB 27.535 27.535 26.954 0.581 RESID 492 (C): H 7.647 7.647 7.289 0.358 RESID 493 (L): N 117.907 117.907 116.849 1.058 RESID 493 (L): HA 4.119 4.119 4.288 -0.169 RESID 493 (L): C 177.479 177.479 177.754 -0.275 RESID 493 (L): CA 56.568 56.568 55.981 0.587 RESID 493 (L): CB 41.404 41.404 42.032 -0.628 RESID 493 (L): H 7.649 7.649 7.171 0.478 RESID 494 (L): N 118.457 118.457 114.001 4.456 RESID 494 (L): HA 4.210 4.210 4.537 -0.327 RESID 494 (L): C 178.155 178.155 176.369 1.786 RESID 494 (L): CA 55.649 55.649 54.150 1.499 RESID 494 (L): CB 43.837 43.837 42.147 1.690 RESID 494 (L): H 7.559 7.559 7.210 0.349 RESID 495 (F): N 117.017 117.017 120.879 -3.862 RESID 495 (F): HA 4.249 4.249 4.523 -0.274 RESID 495 (F): CA 58.019 58.019 57.727 0.292 RESID 495 (F): CB 38.803 38.803 38.991 -0.188 RESID 495 (F): H 7.297 7.297 7.578 -0.281 RESID 496 (P): HA 4.790 4.790 4.710 0.080 RESID 496 (P): CA 60.936 60.936 61.504 -0.568 RESID 496 (P): CB 30.646 30.646 31.489 -0.843 RESID 497 (P): HA 4.487 4.487 4.573 -0.086 RESID 497 (P): C 177.429 177.429 176.852 0.577 RESID 497 (P): CA 62.386 62.386 62.206 0.180 RESID 497 (P): CB 32.199 32.199 32.872 -0.673 RESID 498 (D): N 122.191 122.191 119.641 2.550 RESID 498 (D): HA 4.560 4.560 4.527 0.033 RESID 498 (D): C 176.583 176.583 175.952 0.631 RESID 498 (D): CA 55.116 55.116 53.314 1.802 RESID 498 (D): CB 42.236 42.236 38.867 3.369 RESID 498 (D): H 8.708 8.708 8.689 0.019 RESID 499 (E): N 120.236 120.236 118.551 1.685 RESID 499 (E): HA 4.330 4.330 4.167 0.163 RESID 499 (E): C 176.304 176.304 176.839 -0.535 RESID 499 (E): CA 56.341 56.341 58.114 -1.773 RESID 499 (E): CB 30.082 30.082 29.441 0.641 RESID 499 (E): H 8.590 8.590 8.052 0.538 RESID 500 (S): N 116.795 116.795 111.565 5.230 RESID 500 (S): HA 4.442 4.442 4.426 0.016 RESID 500 (S): C 174.292 174.292 175.261 -0.969 RESID 500 (S): CA 58.382 58.382 58.453 -0.071 RESID 500 (S): CB 63.744 63.744 64.059 -0.315 RESID 500 (S): H 8.297 8.297 7.894 0.403 RESID 501 (I): N 121.975 121.975 118.488 3.487 RESID 501 (I): HA 4.231 4.231 3.644 0.587 RESID 501 (I): C 175.043 175.043 175.106 -0.063 RESID 501 (I): CA 60.977 60.977 63.264 -2.287 RESID 501 (I): CB 38.957 38.957 37.339 1.618 RESID 501 (I): H 8.053 8.053 8.538 -0.485 N HA C CA CB H RESID 350 (K): ----- 0.036 ----- -0.109 0.225 ----- RESID 351 (L): -2.738 -0.103 -0.373 0.081 0.341 0.174 RESID 352 (K): -2.510 -0.213 0.245 1.085 0.366 0.211 RESID 353 (S): -1.347 0.032 0.226 -0.250 0.233 0.254 RESID 354 (V): 0.623 0.063 -0.796 -1.684 0.088 -0.171 RESID 355 (L): -1.562 -0.291 -0.688 -1.970 0.992 0.168 RESID 356 (Q): 4.163 -0.254 -1.193 -0.347 -0.386 -0.608 RESID 357 (D): 4.435 -0.513 -1.006 1.090 -3.205 1.199 RESID 358 (A): -4.086 0.021 1.441 -0.295 0.344 -1.152 RESID 359 (R): -4.495 0.007 -1.078 -0.973 1.567 -0.552 RESID 360 (F): -1.339 -0.153 -0.424 -0.383 1.870 0.813 RESID 361 (F): -0.554 -0.412 -1.103 -0.059 -0.779 -0.329 RESID 362 (L): -0.145 -0.090 -0.922 -0.668 1.302 -0.124 RESID 363 (I): 0.820 -0.592 -0.424 -2.280 -1.383 0.000 RESID 364 (K): -0.927 0.324 -2.025 -3.298 -4.621 0.209 RESID 365 (S): -8.458 -0.954 3.266 -3.835 0.563 -1.521 RESID 366 (N): 4.644 -0.025 ----- 0.794 -0.772 1.077 RESID 367 (N): -3.536 0.175 ----- 0.288 0.227 0.410 RESID 368 (H): ----- -0.198 1.484 0.194 1.377 ----- RESID 369 (E): 3.787 -0.136 1.346 1.534 -0.112 1.223 RESID 370 (N): 0.872 0.359 0.907 -1.117 -1.296 0.874 RESID 371 (V): 1.234 0.186 -0.092 -0.294 -0.836 -0.736 RESID 372 (S): 1.645 -0.089 0.902 0.591 -1.228 0.349 RESID 373 (L): 2.414 0.039 0.881 0.999 0.455 0.094 RESID 374 (A): 2.059 0.234 3.580 0.926 1.813 0.537 RESID 375 (K): 3.278 -0.607 -0.628 1.013 1.278 0.498 RESID 376 (A): 0.992 0.097 1.200 0.075 0.753 0.090 RESID 377 (K): -1.689 0.012 0.042 0.487 0.553 1.129 RESID 378 (G): 1.751 ----- 1.627 1.893 ----- -0.038 RESID 379 (V): -2.612 0.271 0.285 -1.810 2.038 -0.606 RESID 380 (W): -5.926 0.335 0.064 0.186 0.942 -0.006 RESID 381 (S): 4.597 ----- -2.786 1.661 3.396 -1.413 RESID 382 (T): 1.466 0.629 ----- -2.110 -0.039 1.170 RESID 383 (L): 1.432 0.039 ----- -0.731 -0.399 -0.790 RESID 384 (P): ----- 0.229 0.603 1.222 0.779 ----- RESID 385 (V): 0.403 -0.115 1.282 1.384 -0.517 0.298 RESID 386 (N): 1.072 0.079 -1.100 -1.177 -0.226 -0.517 RESID 387 (E): 5.607 -0.279 -0.482 -0.421 0.215 0.419 RESID 388 (K): -2.673 0.113 0.250 0.368 0.196 -0.210 RESID 389 (K): -1.205 -0.102 0.325 0.314 0.171 -0.280 RESID 390 (L): 0.805 0.087 -0.021 0.527 0.093 0.488 RESID 391 (N): 0.522 0.289 0.335 0.700 -0.349 0.318 RESID 392 (L): -1.356 -0.101 ----- 0.337 -0.167 -0.012 RESID 393 (A): 1.588 -0.004 -0.142 0.380 0.001 0.237 RESID 394 (F): -0.030 -0.229 0.232 0.622 -0.229 1.287 RESID 395 (R): -3.339 -0.041 -0.384 0.010 0.951 -0.296 RESID 396 (S): -1.805 0.131 -0.135 -0.054 1.038 -0.128 RESID 397 (A): 3.595 0.048 1.634 -0.038 0.478 0.719 RESID 398 (R): 2.223 -0.099 1.414 -0.255 -0.511 0.136 RESID 399 (S): -0.299 -0.090 -0.549 -1.062 -0.633 -0.766 RESID 400 (V): 4.662 -0.415 -1.178 -0.224 -1.790 0.271 RESID 401 (I): 2.728 ----- -0.874 -1.702 -2.392 0.079 RESID 402 (L): -0.923 0.073 ----- -1.641 0.550 -0.011 RESID 403 (I): 1.347 -0.164 -0.873 0.433 0.425 -0.227 RESID 404 (F): -3.095 ----- 2.499 0.080 2.394 -0.726 RESID 405 (S): -0.343 0.580 1.707 -1.471 -2.695 0.906 RESID 406 (V): 9.095 -0.791 1.319 1.939 -1.930 1.463 RESID 407 (R): 4.852 0.219 -3.638 -2.417 1.659 0.962 RESID 408 (E): 3.213 -0.147 -0.632 1.808 -1.700 0.001 RESID 409 (S): -1.080 -0.128 0.729 0.916 1.134 0.742 RESID 410 (G): 2.644 ----- 0.200 0.139 ----- 1.334 RESID 411 (K): -0.341 0.739 -0.141 -0.162 3.248 -0.160 RESID 412 (F): -5.793 0.516 0.928 -1.524 3.084 0.169 RESID 413 (Q): -1.530 -0.157 -2.631 2.604 -1.268 -0.601 RESID 414 (G): -2.918 ----- 0.253 -1.093 ----- -0.554 RESID 415 (F): -3.495 0.020 0.390 1.776 0.095 1.434 RESID 416 (A): 2.812 -0.017 -1.338 -0.722 2.131 0.225 RESID 417 (R): -1.163 0.167 0.331 -0.915 0.649 0.241 RESID 418 (L): 0.787 0.100 1.111 0.432 2.342 0.385 RESID 419 (S): -1.112 0.505 -0.816 -1.613 1.087 0.294 RESID 420 (S): 3.446 -0.198 -1.761 0.700 2.732 0.225 RESID 421 (E): -6.932 0.273 1.266 -0.508 1.109 -0.665 RESID 422 (S): 4.155 -1.299 -0.243 -1.387 -2.098 0.818 RESID 423 (H): -3.590 0.015 ----- -0.546 0.708 -0.430 RESID 424 (H): ----- ----- ----- 1.286 -0.443 ----- RESID 425 (G): -0.735 ----- ----- 0.790 ----- 0.746 RESID 426 (G): 0.202 ----- ----- -0.137 ----- 0.697 RESID 427 (S): 1.012 -0.104 ----- 0.650 -1.155 0.024 RESID 428 (P): ----- -0.370 ----- 0.633 -0.353 ----- RESID 429 (I): 3.234 -0.363 ----- -2.142 -0.820 -0.125 RESID 430 (H): 3.163 0.162 0.137 -0.705 0.051 -0.216 RESID 431 (W): -1.198 -0.081 0.132 -0.038 1.360 -0.242 RESID 432 (V): 2.066 -0.283 2.196 1.021 -1.583 1.572 RESID 433 (L): 1.458 -0.230 ----- -0.395 0.422 0.245 RESID 434 (P): ----- -0.054 -1.086 -0.454 0.272 ----- RESID 435 (A): 0.258 -0.097 ----- 0.580 -1.336 -0.073 RESID 436 (G): 1.164 ----- -0.680 -0.039 ----- 0.052 RESID 437 (M): 0.697 -0.134 0.478 0.707 -2.097 0.334 RESID 438 (S): 0.972 -0.112 ----- -1.245 -0.884 -0.898 RESID 439 (A): 1.877 -0.351 ----- 0.662 -0.705 0.068 RESID 440 (K): ----- -0.026 0.791 -0.460 0.438 ----- RESID 441 (M): 2.390 -0.299 -1.003 1.578 -0.486 0.024 RESID 442 (L): -0.751 -0.151 -0.794 -0.510 -1.729 -0.906 RESID 443 (G): 1.087 ----- -0.934 0.908 ----- -0.620 RESID 444 (G): -1.523 ----- ----- 0.041 ----- 0.275 RESID 445 (V): 1.851 0.344 0.648 -1.580 1.819 0.819 RESID 446 (F): 3.279 -0.925 0.583 3.161 -0.885 1.245 RESID 447 (K): 0.027 0.235 -0.678 0.140 0.234 -1.124 RESID 448 (I): -1.431 -0.216 -1.396 0.104 -1.082 -0.685 RESID 449 (D): -1.788 0.007 1.366 -0.618 -0.233 0.164 RESID 450 (W): -0.550 -0.811 ----- 2.235 -0.714 0.119 RESID 451 (I): -0.391 0.143 -0.716 -1.002 0.266 0.410 RESID 452 (C): 1.629 0.152 0.498 0.314 -0.674 0.215 RESID 453 (R): 4.977 0.116 -1.434 0.283 0.278 1.464 RESID 454 (R): 0.670 -0.007 -2.033 -0.429 0.503 0.433 RESID 455 (E): -8.078 -0.040 1.208 -1.137 1.196 -0.848 RESID 456 (L): -1.668 -0.045 ----- -0.651 1.765 -0.515 RESID 457 (P): ----- 0.136 ----- 0.169 0.153 ----- RESID 458 (F): -0.060 ----- ----- -4.056 -1.083 0.145 RESID 459 (T): ----- -0.025 0.514 -0.712 -0.513 ----- RESID 460 (K): -2.563 0.085 -0.585 -1.246 -0.110 -0.055 RESID 461 (S): -2.813 -0.169 0.867 0.275 2.178 0.266 RESID 462 (A): -0.397 0.205 -1.391 0.359 0.395 -0.150 RESID 463 (H): 0.437 0.053 -0.246 -0.037 0.859 0.629 RESID 464 (L): 1.360 0.009 -0.365 -0.759 -0.586 0.170 RESID 465 (T): 3.559 -0.364 -0.440 -1.137 -2.225 0.139 RESID 466 (N): -1.307 0.110 ----- -1.463 2.183 0.184 RESID 467 (P): ----- -0.226 -0.526 0.285 0.647 ----- RESID 468 (W): -3.177 0.541 -0.652 -1.322 0.468 -0.848 RESID 469 (N): 3.345 0.385 0.015 -0.871 -2.621 0.486 RESID 470 (E): -5.273 -0.458 -1.821 0.279 -0.907 -0.080 RESID 471 (H): -5.836 -1.005 0.275 1.132 -0.436 -0.318 RESID 472 (K): 0.054 0.003 ----- 0.596 -0.640 -0.461 RESID 473 (P): ----- 0.094 ----- 0.086 0.369 ----- RESID 474 (V): 1.312 0.232 -4.103 -0.964 0.208 0.104 RESID 475 (K): -3.583 -0.032 -1.479 0.234 -2.425 -0.606 RESID 476 (I): 1.672 -0.179 -0.972 0.077 -0.799 0.740 RESID 477 (G): 5.662 ----- -1.643 1.337 ----- -0.724 RESID 478 (R): 3.811 0.095 -1.268 -1.006 0.999 0.167 RESID 479 (D): 0.071 -0.481 0.720 1.156 2.548 0.658 RESID 480 (G): 4.980 ----- -0.769 -0.340 ----- 0.948 RESID 481 (Q): 2.267 -0.430 -0.154 1.006 -0.354 0.542 RESID 482 (E): 4.111 0.491 1.335 1.497 ----- 0.499 RESID 483 (I): -0.463 -0.207 -1.928 -0.002 -0.276 -0.049 RESID 484 (E): 4.975 -0.713 -3.972 1.568 -1.197 -1.971 RESID 485 (L): -1.966 -0.380 -0.101 1.111 1.809 -2.442 RESID 486 (E): 5.912 -0.153 -0.468 1.047 -0.077 0.096 RESID 487 (C): 1.385 -0.239 -0.655 -0.635 -1.876 0.389 RESID 488 (G): 0.045 ----- -0.258 -0.557 ----- 0.644 RESID 489 (T): 0.178 -0.383 -1.180 0.805 0.097 0.754 RESID 490 (Q): -2.346 -0.303 0.384 -0.101 0.056 0.363 RESID 491 (L): 1.289 -0.229 -0.235 0.390 0.451 0.931 RESID 492 (C): -0.537 -0.170 1.179 1.570 0.581 0.358 RESID 493 (L): 1.058 -0.169 -0.275 0.587 -0.628 0.478 RESID 494 (L): 4.456 -0.327 1.786 1.499 1.690 0.349 RESID 495 (F): -3.862 -0.274 ----- 0.292 -0.188 -0.281 RESID 496 (P): ----- 0.080 ----- -0.568 -0.843 ----- RESID 497 (P): ----- -0.086 0.577 0.180 -0.673 ----- RESID 498 (D): 2.550 0.033 0.631 1.802 3.369 0.019 RESID 499 (E): 1.685 0.163 -0.535 -1.773 0.641 0.538 RESID 500 (S): 5.230 0.016 -0.969 -0.071 -0.315 0.403 RESID 501 (I): 3.487 0.587 -0.063 -2.287 1.618 -0.485 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 139 Average Difference: -0.399 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 157 Average Difference: 0.085 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 124 Average Difference: 0.142 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 153 Average Difference: 0.057 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 141 Average Difference: -0.094 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 139 Average Difference: -0.111 +/- 0.674 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.533 -0.248 RESID 348 (T): CA 62.540 62.540 62.106 0.434 RESID 348 (T): CB 69.602 69.602 69.446 0.156 RESID 350 (K): HA 4.170 4.170 4.156 0.014 RESID 350 (K): CA 58.474 58.474 58.815 -0.341 RESID 350 (K): CB 32.279 32.279 31.578 0.701 RESID 351 (L): N 120.213 120.213 122.557 -2.344 RESID 351 (L): HA 4.100 4.100 4.106 -0.006 RESID 351 (L): C 177.903 177.903 178.240 -0.337 RESID 351 (L): CA 57.512 57.512 57.612 -0.100 RESID 351 (L): CB 41.589 41.589 40.989 0.600 RESID 351 (L): H 8.024 8.024 7.948 0.076 RESID 352 (K): N 116.917 116.917 119.434 -2.517 RESID 352 (K): HA 3.787 3.787 3.962 -0.175 RESID 352 (K): C 179.038 179.038 178.806 0.232 RESID 352 (K): CA 59.975 59.975 58.871 1.104 RESID 352 (K): CB 31.965 31.965 31.667 0.298 RESID 352 (K): H 8.058 8.058 8.031 0.027 RESID 353 (S): N 112.249 112.249 113.789 -1.540 RESID 353 (S): HA 4.260 4.260 4.224 0.036 RESID 353 (S): C 176.897 176.897 176.752 0.145 RESID 353 (S): CA 61.161 61.161 61.242 -0.081 RESID 353 (S): CB 63.077 63.077 62.910 0.167 RESID 353 (S): H 7.844 7.844 7.722 0.122 RESID 354 (V): N 119.186 119.186 118.451 0.735 RESID 354 (V): HA 4.017 4.017 3.938 0.079 RESID 354 (V): C 176.094 176.094 176.894 -0.800 RESID 354 (V): CA 63.999 63.999 65.803 -1.804 RESID 354 (V): CB 31.878 31.878 31.717 0.161 RESID 354 (V): H 7.685 7.685 7.970 -0.285 RESID 355 (L): N 115.840 115.840 117.122 -1.282 RESID 355 (L): HA 4.037 4.037 4.330 -0.293 RESID 355 (L): C 177.550 177.550 178.137 -0.587 RESID 355 (L): CA 54.949 54.949 56.775 -1.826 RESID 355 (L): CB 41.746 41.746 40.678 1.068 RESID 355 (L): H 7.422 7.422 7.238 0.184 RESID 356 (Q): N 119.443 119.443 115.344 4.099 RESID 356 (Q): HA 3.962 3.962 4.238 -0.276 RESID 356 (Q): C 175.804 175.804 176.949 -1.145 RESID 356 (Q): CA 57.267 57.267 57.515 -0.248 RESID 356 (Q): CB 28.681 28.681 29.188 -0.507 RESID 356 (Q): H 7.068 7.068 7.658 -0.590 RESID 357 (D): N 121.863 121.863 117.567 4.296 RESID 357 (D): HA 4.309 4.309 4.832 -0.523 RESID 357 (D): C 173.997 173.997 175.213 -1.216 RESID 357 (D): CA 55.237 55.237 54.063 1.174 RESID 357 (D): CB 40.328 40.328 43.437 -3.109 RESID 357 (D): H 9.042 9.042 7.776 1.266 RESID 358 (A): N 119.763 119.763 123.705 -3.942 RESID 358 (A): HA 4.611 4.611 4.474 0.137 RESID 358 (A): C 177.500 177.500 176.256 1.244 RESID 358 (A): CA 51.476 51.476 52.062 -0.586 RESID 358 (A): CB 20.108 20.108 19.800 0.308 RESID 358 (A): H 6.955 6.955 8.037 -1.082 RESID 359 (R): N 114.874 114.874 116.917 -2.043 RESID 359 (R): HA 4.623 4.623 4.715 -0.092 RESID 359 (R): C 174.269 174.269 175.004 -0.735 RESID 359 (R): CA 54.279 54.279 54.793 -0.514 RESID 359 (R): CB 33.639 33.639 33.291 0.348 RESID 359 (R): H 7.749 7.749 8.174 -0.425 RESID 360 (F): N 119.607 119.607 120.689 -1.082 RESID 360 (F): HA 5.268 5.268 5.423 -0.155 RESID 360 (F): C 174.957 174.957 175.281 -0.324 RESID 360 (F): CA 56.423 56.423 56.756 -0.333 RESID 360 (F): CB 43.358 43.358 41.439 1.919 RESID 360 (F): H 8.975 8.975 8.302 0.673 RESID 361 (F): N 119.346 119.346 120.341 -0.995 RESID 361 (F): HA 4.929 4.929 5.303 -0.374 RESID 361 (F): C 173.329 173.329 174.373 -1.044 RESID 361 (F): CA 56.478 56.478 56.509 -0.031 RESID 361 (F): CB 42.471 42.471 43.120 -0.649 RESID 361 (F): H 9.111 9.111 9.420 -0.309 RESID 362 (L): N 125.607 125.607 125.749 -0.142 RESID 362 (L): HA 4.604 4.604 4.660 -0.056 RESID 362 (L): C 174.016 174.016 174.755 -0.739 RESID 362 (L): CA 54.128 54.128 55.064 -0.936 RESID 362 (L): CB 44.265 44.265 43.022 1.243 RESID 362 (L): H 9.005 9.005 9.230 -0.225 RESID 363 (I): N 129.378 129.378 128.362 1.016 RESID 363 (I): HA 4.538 4.538 4.438 0.100 RESID 363 (I): C 175.051 175.051 174.259 0.792 RESID 363 (I): CA 55.741 55.741 58.910 -3.169 RESID 363 (I): CB 37.090 37.090 40.175 -3.085 RESID 363 (I): H 8.980 8.980 9.001 -0.021 RESID 364 (K): N 125.419 125.419 125.622 -0.203 RESID 364 (K): HA 5.481 5.481 5.095 0.386 RESID 364 (K): C 173.706 173.706 175.944 -2.238 RESID 364 (K): CA 50.279 50.279 53.666 -3.387 RESID 364 (K): CB 31.234 31.234 35.445 -4.211 RESID 364 (K): H 9.255 9.255 8.504 0.751 RESID 365 (S): N 105.270 105.270 114.611 -9.341 RESID 365 (S): HA 3.830 3.830 4.858 -1.028 RESID 365 (S): C 176.937 176.937 173.776 3.161 RESID 365 (S): CA 53.266 53.266 57.512 -4.246 RESID 365 (S): CB 66.038 66.038 67.137 -1.099 RESID 365 (S): H 6.465 6.465 8.397 -1.932 RESID 366 (N): N 127.222 127.222 121.476 5.746 RESID 366 (N): HA 4.750 4.750 4.671 0.079 RESID 366 (N): CA 54.382 54.382 53.938 0.444 RESID 366 (N): CB 38.115 38.115 39.208 -1.093 RESID 366 (N): H 10.060 10.060 9.147 0.913 RESID 367 (N): N 112.125 112.125 114.554 -2.429 RESID 367 (N): HA 5.078 5.078 4.832 0.246 RESID 367 (N): CA 51.938 51.938 52.418 -0.480 RESID 367 (N): CB 41.274 41.274 39.927 1.347 RESID 367 (N): H 8.180 8.180 7.585 0.595 RESID 368 (H): HA 4.333 4.333 4.438 -0.105 RESID 368 (H): C 178.715 178.715 177.026 1.689 RESID 368 (H): CA 59.472 59.472 59.599 -0.127 RESID 368 (H): CB 31.436 31.436 29.902 1.534 RESID 369 (E): N 124.076 124.076 119.649 4.427 RESID 369 (E): HA 4.074 4.074 4.169 -0.095 RESID 369 (E): C 180.139 180.139 178.942 1.197 RESID 369 (E): CA 61.829 61.829 60.050 1.779 RESID 369 (E): CB 28.763 28.763 28.869 -0.106 RESID 369 (E): H 10.248 10.248 9.087 1.161 RESID 370 (N): N 118.192 118.192 118.515 -0.323 RESID 370 (N): HA 5.215 5.215 4.898 0.317 RESID 370 (N): C 178.685 178.685 177.850 0.835 RESID 370 (N): CA 55.950 55.950 56.847 -0.897 RESID 370 (N): CB 37.157 37.157 38.647 -1.490 RESID 370 (N): H 9.055 9.055 7.928 1.127 RESID 371 (V): N 121.762 121.762 119.559 2.203 RESID 371 (V): HA 3.969 3.969 3.884 0.085 RESID 371 (V): C 177.322 177.322 177.682 -0.360 RESID 371 (V): CA 66.705 66.705 65.994 0.711 RESID 371 (V): CB 30.971 30.971 31.156 -0.185 RESID 371 (V): H 7.195 7.195 7.493 -0.298 RESID 372 (S): N 117.428 117.428 115.819 1.609 RESID 372 (S): HA 4.056 4.056 4.148 -0.092 RESID 372 (S): C 177.806 177.806 177.055 0.751 RESID 372 (S): CA 62.119 62.119 61.563 0.556 RESID 372 (S): CB 62.027 62.027 63.138 -1.111 RESID 372 (S): H 8.386 8.386 8.364 0.022 RESID 373 (L): N 125.046 125.046 122.536 2.510 RESID 373 (L): HA 4.207 4.207 4.162 0.045 RESID 373 (L): C 178.848 178.848 177.941 0.907 RESID 373 (L): CA 58.703 58.703 57.681 1.022 RESID 373 (L): CB 42.351 42.351 41.853 0.498 RESID 373 (L): H 8.475 8.475 8.172 0.303 RESID 374 (A): N 123.286 123.286 121.374 1.912 RESID 374 (A): HA 4.816 4.816 4.565 0.251 RESID 374 (A): C 183.318 183.318 179.720 3.598 RESID 374 (A): CA 56.193 56.193 55.290 0.903 RESID 374 (A): CB 21.213 21.213 19.347 1.866 RESID 374 (A): H 8.740 8.740 8.063 0.677 RESID 375 (K): N 120.307 120.307 117.019 3.288 RESID 375 (K): HA 3.166 3.166 3.739 -0.573 RESID 375 (K): C 177.408 177.408 177.934 -0.526 RESID 375 (K): CA 59.449 59.449 58.434 1.015 RESID 375 (K): CB 32.737 32.737 31.428 1.308 RESID 375 (K): H 8.393 8.393 7.876 0.517 RESID 376 (A): N 121.591 121.591 120.655 0.936 RESID 376 (A): HA 4.259 4.259 4.159 0.100 RESID 376 (A): C 180.136 180.136 179.167 0.969 RESID 376 (A): CA 54.240 54.240 54.167 0.073 RESID 376 (A): CB 19.323 19.323 18.616 0.707 RESID 376 (A): H 7.691 7.691 7.567 0.124 RESID 377 (K): N 113.573 113.573 116.208 -2.635 RESID 377 (K): HA 4.497 4.497 4.430 0.067 RESID 377 (K): C 177.469 177.469 177.332 0.137 RESID 377 (K): CA 55.804 55.804 55.494 0.310 RESID 377 (K): CB 34.569 34.569 33.507 1.062 RESID 377 (K): H 8.661 8.661 7.693 0.968 RESID 378 (G): N 110.593 110.593 109.774 0.819 RESID 378 (G): C 174.883 174.883 173.400 1.483 RESID 378 (G): CA 48.078 48.078 46.189 1.889 RESID 378 (G): H 8.507 8.507 8.469 0.038 RESID 379 (V): N 109.376 109.376 112.096 -2.720 RESID 379 (V): HA 5.845 5.845 5.551 0.294 RESID 379 (V): C 174.006 174.006 173.685 0.321 RESID 379 (V): CA 57.896 57.896 59.679 -1.783 RESID 379 (V): CB 37.372 37.372 35.304 2.068 RESID 379 (V): H 7.177 7.177 7.774 -0.597 RESID 380 (W): N 114.912 114.912 120.674 -5.762 RESID 380 (W): HA 5.597 5.597 5.226 0.371 RESID 380 (W): C 173.146 173.146 173.108 0.038 RESID 380 (W): CA 56.650 56.650 56.474 0.176 RESID 380 (W): CB 34.891 34.891 34.121 0.770 RESID 380 (W): H 8.967 8.967 9.119 -0.152 RESID 381 (S): N 121.164 121.164 117.041 4.123 RESID 381 (S): C 169.071 169.071 171.939 -2.868 RESID 381 (S): CA 58.171 58.171 56.974 1.197 RESID 381 (S): CB 67.410 67.410 65.414 1.996 RESID 381 (S): H 5.088 5.088 6.557 -1.469 RESID 382 (T): N 118.263 118.263 115.235 3.028 RESID 382 (T): HA 4.808 4.808 4.214 0.594 RESID 382 (T): CA 58.014 58.014 59.715 -1.702 RESID 382 (T): CB 70.265 70.265 69.537 0.728 RESID 382 (T): H 9.358 9.358 8.500 0.858 RESID 383 (L): N 122.995 122.995 120.421 2.574 RESID 383 (L): HA 4.646 4.646 4.530 0.116 RESID 383 (L): CA 53.693 53.693 54.350 -0.657 RESID 383 (L): CB 40.472 40.472 41.170 -0.698 RESID 383 (L): H 7.922 7.922 8.611 -0.689 RESID 384 (P): HA 4.412 4.412 4.187 0.225 RESID 384 (P): C 179.424 179.424 178.760 0.664 RESID 384 (P): CA 66.970 66.970 65.712 1.258 RESID 384 (P): CB 32.528 32.528 31.731 0.797 RESID 385 (V): N 117.084 117.084 116.623 0.461 RESID 385 (V): HA 3.764 3.764 3.885 -0.121 RESID 385 (V): C 178.457 178.457 177.119 1.338 RESID 385 (V): CA 66.430 66.430 64.955 1.475 RESID 385 (V): CB 31.373 31.373 31.892 -0.520 RESID 385 (V): H 8.428 8.428 8.106 0.322 RESID 386 (N): N 119.648 119.648 118.489 1.159 RESID 386 (N): HA 4.633 4.633 4.582 0.051 RESID 386 (N): C 176.591 176.591 177.593 -1.002 RESID 386 (N): CA 54.530 54.530 55.579 -1.049 RESID 386 (N): CB 37.895 37.895 38.236 -0.341 RESID 386 (N): H 7.325 7.325 7.808 -0.483 RESID 387 (E): N 125.658 125.658 120.214 5.444 RESID 387 (E): HA 3.854 3.854 4.104 -0.250 RESID 387 (E): C 177.917 177.917 178.331 -0.414 RESID 387 (E): CA 59.232 59.232 59.624 -0.392 RESID 387 (E): CB 29.608 29.608 29.383 0.225 RESID 387 (E): H 8.986 8.986 8.589 0.397 RESID 388 (K): N 116.892 116.892 120.029 -3.137 RESID 388 (K): HA 4.156 4.156 3.971 0.185 RESID 388 (K): C 178.772 178.772 178.481 0.291 RESID 388 (K): CA 59.415 59.415 59.719 -0.304 RESID 388 (K): CB 32.312 32.312 32.219 0.093 RESID 388 (K): H 7.490 7.490 7.662 -0.172 RESID 389 (K): N 118.355 118.355 119.509 -1.154 RESID 389 (K): HA 4.004 4.004 4.052 -0.048 RESID 389 (K): C 179.471 179.471 179.187 0.284 RESID 389 (K): CA 59.629 59.629 59.330 0.299 RESID 389 (K): CB 32.627 32.627 32.420 0.207 RESID 389 (K): H 7.202 7.202 7.403 -0.201 RESID 390 (L): N 120.598 120.598 119.658 0.940 RESID 390 (L): HA 3.529 3.529 3.457 0.072 RESID 390 (L): C 178.770 178.770 178.780 -0.010 RESID 390 (L): CA 57.752 57.752 57.221 0.531 RESID 390 (L): CB 41.326 41.326 41.221 0.105 RESID 390 (L): H 8.476 8.476 8.013 0.463 RESID 391 (N): N 118.795 118.795 118.283 0.512 RESID 391 (N): HA 4.760 4.760 4.449 0.311 RESID 391 (N): C 178.298 178.298 177.988 0.310 RESID 391 (N): CA 56.637 56.637 55.892 0.745 RESID 391 (N): CB 37.921 37.921 38.288 -0.367 RESID 391 (N): H 8.327 8.327 7.969 0.358 RESID 392 (L): N 118.602 118.602 120.132 -1.530 RESID 392 (L): HA 4.065 4.065 4.138 -0.073 RESID 392 (L): CA 57.821 57.821 57.510 0.311 RESID 392 (L): CB 41.588 41.588 41.706 -0.118 RESID 392 (L): H 7.827 7.827 8.127 -0.300 RESID 393 (A): N 122.947 122.947 122.100 0.847 RESID 393 (A): HA 4.077 4.077 4.111 -0.034 RESID 393 (A): C 178.807 178.807 179.201 -0.394 RESID 393 (A): CA 55.075 55.075 54.834 0.241 RESID 393 (A): CB 18.344 18.344 18.113 0.231 RESID 393 (A): H 8.175 8.175 7.943 0.232 RESID 394 (F): N 118.422 118.422 117.863 0.559 RESID 394 (F): HA 3.943 3.943 4.134 -0.191 RESID 394 (F): C 177.226 177.226 176.314 0.912 RESID 394 (F): CA 61.467 61.467 60.837 0.630 RESID 394 (F): CB 38.916 38.916 39.150 -0.234 RESID 394 (F): H 8.874 8.874 7.552 1.322 RESID 395 (R): N 112.973 112.973 116.271 -3.298 RESID 395 (R): HA 4.084 4.084 4.101 -0.017 RESID 395 (R): C 176.872 176.872 177.449 -0.577 RESID 395 (R): CA 57.090 57.090 56.905 0.185 RESID 395 (R): CB 31.083 31.083 30.157 0.926 RESID 395 (R): H 7.380 7.380 7.536 -0.156 RESID 396 (S): N 112.074 112.074 114.382 -2.308 RESID 396 (S): HA 4.538 4.538 4.440 0.098 RESID 396 (S): C 173.255 173.255 173.416 -0.161 RESID 396 (S): CA 58.687 58.687 59.811 -1.124 RESID 396 (S): CB 64.967 64.967 64.045 0.922 RESID 396 (S): H 7.595 7.595 7.731 -0.136 RESID 397 (A): N 124.284 124.284 121.171 3.113 RESID 397 (A): HA 4.649 4.649 4.564 0.085 RESID 397 (A): C 177.289 177.289 175.940 1.349 RESID 397 (A): CA 50.968 50.968 50.767 0.201 RESID 397 (A): CB 21.302 21.302 21.228 0.074 RESID 397 (A): H 7.836 7.836 7.181 0.655 RESID 398 (R): N 121.621 121.621 119.930 1.691 RESID 398 (R): HA 3.941 3.941 4.024 -0.083 RESID 398 (R): C 176.848 176.848 175.216 1.632 RESID 398 (R): CA 58.279 58.279 58.427 -0.148 RESID 398 (R): CB 30.377 30.377 30.900 -0.523 RESID 398 (R): H 8.762 8.762 8.577 0.185 RESID 399 (S): N 109.404 109.404 109.075 0.329 RESID 399 (S): HA 4.589 4.589 4.592 -0.003 RESID 399 (S): C 171.564 171.564 172.079 -0.515 RESID 399 (S): CA 57.202 57.202 58.359 -1.157 RESID 399 (S): CB 66.275 66.275 66.609 -0.334 RESID 399 (S): H 7.012 7.012 7.788 -0.776 RESID 400 (V): N 126.207 126.207 121.731 4.476 RESID 400 (V): HA 4.497 4.497 4.918 -0.421 RESID 400 (V): C 173.507 173.507 174.427 -0.920 RESID 400 (V): CA 61.262 61.262 61.103 0.159 RESID 400 (V): CB 32.847 32.847 34.494 -1.647 RESID 400 (V): H 9.136 9.136 8.906 0.230 RESID 401 (I): N 128.834 128.834 126.503 2.331 RESID 401 (I): C 173.823 173.823 174.720 -0.897 RESID 401 (I): CA 57.194 57.194 58.924 -1.730 RESID 401 (I): CB 36.857 36.857 39.295 -2.438 RESID 401 (I): H 9.189 9.189 9.119 0.070 RESID 402 (L): N 126.903 126.903 127.596 -0.693 RESID 402 (L): HA 4.837 4.837 4.813 0.024 RESID 402 (L): CA 52.450 52.450 53.977 -1.527 RESID 402 (L): CB 42.632 42.632 42.314 0.318 RESID 402 (L): H 9.174 9.174 9.206 -0.032 RESID 403 (I): N 124.568 124.568 122.947 1.621 RESID 403 (I): HA 4.509 4.509 4.667 -0.158 RESID 403 (I): C 174.651 174.651 175.289 -0.638 RESID 403 (I): CA 60.833 60.833 60.426 0.407 RESID 403 (I): CB 38.998 38.998 38.759 0.239 RESID 403 (I): H 8.860 8.860 9.074 -0.214 RESID 404 (F): N 125.452 125.452 127.860 -2.408 RESID 404 (F): C 178.143 178.143 176.078 2.065 RESID 404 (F): CA 58.793 58.793 58.205 0.588 RESID 404 (F): CB 42.522 42.522 40.630 1.892 RESID 404 (F): H 8.640 8.640 9.419 -0.779 RESID 405 (S): N 114.931 114.931 114.742 0.189 RESID 405 (S): HA 5.702 5.702 5.133 0.569 RESID 405 (S): C 174.559 174.559 172.628 1.931 RESID 405 (S): CA 56.143 56.143 57.492 -1.349 RESID 405 (S): CB 63.617 63.617 66.061 -2.444 RESID 405 (S): H 9.301 9.301 8.492 0.809 RESID 406 (V): N 131.645 131.645 121.385 10.260 RESID 406 (V): HA 3.967 3.967 4.835 -0.868 RESID 406 (V): C 177.547 177.547 176.687 0.860 RESID 406 (V): CA 62.888 62.888 59.917 2.971 RESID 406 (V): CB 31.933 31.933 33.898 -1.965 RESID 406 (V): H 9.535 9.535 7.993 1.542 RESID 407 (R): N 131.551 131.551 126.160 5.391 RESID 407 (R): HA 4.298 4.298 3.939 0.359 RESID 407 (R): C 175.157 175.157 177.979 -2.822 RESID 407 (R): CA 58.080 58.080 60.378 -2.298 RESID 407 (R): CB 31.978 31.978 30.505 1.473 RESID 407 (R): H 9.415 9.415 8.344 1.071 RESID 408 (E): N 119.693 119.693 117.582 2.111 RESID 408 (E): HA 4.151 4.151 4.210 -0.059 RESID 408 (E): C 176.444 176.444 177.098 -0.654 RESID 408 (E): CA 59.505 59.505 58.240 1.265 RESID 408 (E): CB 27.638 27.638 29.357 -1.719 RESID 408 (E): H 8.602 8.602 8.538 0.064 RESID 409 (S): N 113.912 113.912 114.337 -0.425 RESID 409 (S): HA 4.358 4.358 4.531 -0.173 RESID 409 (S): C 176.433 176.433 175.991 0.442 RESID 409 (S): CA 59.850 59.850 58.710 1.140 RESID 409 (S): CB 64.913 64.913 63.636 1.277 RESID 409 (S): H 8.158 8.158 7.709 0.449 RESID 410 (G): N 112.529 112.529 109.254 3.275 RESID 410 (G): C 172.734 172.734 173.657 -0.923 RESID 410 (G): CA 46.154 46.154 45.691 0.463 RESID 410 (G): H 9.218 9.218 8.279 0.939 RESID 411 (K): N 116.618 116.618 121.081 -4.463 RESID 411 (K): HA 4.114 4.114 4.406 -0.292 RESID 411 (K): C 174.117 174.117 176.491 -2.374 RESID 411 (K): CA 54.380 54.380 55.799 -1.419 RESID 411 (K): CB 38.631 38.631 34.166 4.465 RESID 411 (K): H 6.855 6.855 7.141 -0.286 RESID 412 (F): N 116.720 116.720 123.830 -7.110 RESID 412 (F): HA 5.437 5.437 5.020 0.417 RESID 412 (F): C 177.851 177.851 176.844 1.007 RESID 412 (F): CA 56.781 56.781 58.394 -1.613 RESID 412 (F): CB 42.335 42.335 39.037 3.298 RESID 412 (F): H 8.632 8.632 8.657 -0.025 RESID 413 (Q): N 120.952 120.952 122.676 -1.724 RESID 413 (Q): HA 4.470 4.470 4.670 -0.200 RESID 413 (Q): C 173.679 173.679 176.237 -2.558 RESID 413 (Q): CA 58.552 58.552 55.972 2.579 RESID 413 (Q): CB 28.877 28.877 30.181 -1.304 RESID 413 (Q): H 8.707 8.707 9.138 -0.431 RESID 414 (G): N 102.673 102.673 105.555 -2.882 RESID 414 (G): C 172.030 172.030 171.780 0.250 RESID 414 (G): CA 44.474 44.474 45.697 -1.222 RESID 414 (G): H 7.359 7.359 7.880 -0.521 RESID 415 (F): N 112.044 112.044 115.486 -3.442 RESID 415 (F): HA 5.826 5.826 5.815 0.011 RESID 415 (F): C 173.285 173.285 172.627 0.658 RESID 415 (F): CA 56.479 56.479 54.985 1.494 RESID 415 (F): CB 42.376 42.376 42.297 0.079 RESID 415 (F): H 9.036 9.036 7.635 1.401 RESID 416 (A): N 123.879 123.879 120.749 3.130 RESID 416 (A): HA 4.641 4.641 4.687 -0.046 RESID 416 (A): C 173.540 173.540 174.896 -1.356 RESID 416 (A): CA 50.050 50.050 50.723 -0.673 RESID 416 (A): CB 24.314 24.314 22.176 2.138 RESID 416 (A): H 9.242 9.242 8.942 0.300 RESID 417 (R): N 121.136 121.136 122.204 -1.068 RESID 417 (R): HA 5.186 5.186 5.010 0.176 RESID 417 (R): C 175.969 175.969 175.667 0.302 RESID 417 (R): CA 53.824 53.824 54.753 -0.929 RESID 417 (R): CB 33.132 33.132 32.459 0.673 RESID 417 (R): H 8.884 8.884 8.562 0.322 RESID 418 (L): N 128.327 128.327 127.533 0.794 RESID 418 (L): HA 4.303 4.303 4.213 0.089 RESID 418 (L): C 176.662 176.662 175.537 1.125 RESID 418 (L): CA 56.045 56.045 55.641 0.404 RESID 418 (L): CB 44.154 44.154 41.815 2.339 RESID 418 (L): H 8.977 8.977 8.570 0.407 RESID 419 (S): N 120.522 120.522 121.363 -0.841 RESID 419 (S): HA 4.985 4.985 4.558 0.427 RESID 419 (S): C 173.808 173.808 174.679 -0.871 RESID 419 (S): CA 57.791 57.791 59.470 -1.679 RESID 419 (S): CB 64.487 64.487 63.586 0.902 RESID 419 (S): H 9.082 9.082 8.914 0.168 RESID 420 (S): N 117.374 117.374 113.739 3.635 RESID 420 (S): HA 4.073 4.073 4.271 -0.198 RESID 420 (S): C 170.592 170.592 172.387 -1.795 RESID 420 (S): CA 57.619 57.619 57.394 0.225 RESID 420 (S): CB 67.048 67.048 64.987 2.061 RESID 420 (S): H 7.646 7.646 7.438 0.208 RESID 421 (E): N 113.100 113.100 120.012 -6.912 RESID 421 (E): HA 4.475 4.475 4.189 0.285 RESID 421 (E): C 178.184 178.184 176.875 1.309 RESID 421 (E): CA 55.489 55.489 55.700 -0.211 RESID 421 (E): CB 31.745 31.745 30.618 1.127 RESID 421 (E): H 7.531 7.531 8.217 -0.686 RESID 422 (S): N 120.216 120.216 116.502 3.714 RESID 422 (S): HA 3.321 3.321 4.528 -1.207 RESID 422 (S): C 174.399 174.399 175.137 -0.738 RESID 422 (S): CA 57.971 57.971 59.263 -1.292 RESID 422 (S): CB 61.833 61.833 64.043 -2.210 RESID 422 (S): H 9.304 9.304 8.488 0.816 RESID 423 (H): N 118.768 118.768 122.505 -3.737 RESID 423 (H): HA 4.825 4.825 4.750 0.075 RESID 423 (H): CA 55.067 55.067 55.631 -0.564 RESID 423 (H): CB 32.920 32.920 31.377 1.543 RESID 423 (H): H 8.196 8.196 8.925 -0.729 RESID 424 (H): CA 57.006 57.006 55.881 1.125 RESID 424 (H): CB 32.071 32.071 32.147 -0.076 RESID 425 (G): N 109.164 109.164 111.900 -2.736 RESID 425 (G): CA 45.859 45.859 45.268 0.591 RESID 425 (G): H 8.445 8.445 8.016 0.429 RESID 426 (G): N 108.287 108.287 109.231 -0.944 RESID 426 (G): CA 44.023 44.023 43.927 0.096 RESID 426 (G): H 8.280 8.280 7.944 0.336 RESID 427 (S): N 117.704 117.704 116.255 1.449 RESID 427 (S): HA 4.524 4.524 4.683 -0.159 RESID 427 (S): CA 56.885 56.885 57.195 -0.310 RESID 427 (S): CB 62.560 62.560 63.260 -0.700 RESID 427 (S): H 8.323 8.323 8.398 -0.075 RESID 428 (P): HA 4.176 4.176 4.523 -0.347 RESID 428 (P): CA 62.935 62.935 62.338 0.597 RESID 428 (P): CB 31.980 31.980 33.037 -1.057 RESID 429 (I): N 122.475 122.475 119.136 3.339 RESID 429 (I): HA 3.589 3.589 4.014 -0.425 RESID 429 (I): CA 58.257 58.257 60.281 -2.024 RESID 429 (I): CB 36.834 36.834 37.761 -0.927 RESID 429 (I): H 7.971 7.971 8.347 -0.376 RESID 430 (H): N 127.083 127.083 123.976 3.107 RESID 430 (H): HA 4.561 4.561 4.440 0.121 RESID 430 (H): C 174.520 174.520 174.207 0.313 RESID 430 (H): CA 54.317 54.317 55.438 -1.121 RESID 430 (H): CB 27.572 27.572 27.491 0.081 RESID 430 (H): H 8.331 8.331 8.517 -0.186 RESID 431 (W): N 121.510 121.510 122.753 -1.243 RESID 431 (W): HA 4.429 4.429 4.538 -0.109 RESID 431 (W): C 176.822 176.822 176.611 0.211 RESID 431 (W): CA 56.409 56.409 57.066 -0.658 RESID 431 (W): CB 31.328 31.328 30.058 1.270 RESID 431 (W): H 7.281 7.281 7.747 -0.466 RESID 432 (V): N 125.558 125.558 123.122 2.436 RESID 432 (V): HA 3.986 3.986 4.331 -0.345 RESID 432 (V): C 176.994 176.994 174.727 2.267 RESID 432 (V): CA 63.019 63.019 61.992 1.027 RESID 432 (V): CB 31.058 31.058 32.745 -1.687 RESID 432 (V): H 10.111 10.111 8.401 1.710 RESID 433 (L): N 131.040 131.040 128.577 2.463 RESID 433 (L): HA 4.454 4.454 4.754 -0.300 RESID 433 (L): CA 52.182 52.182 51.915 0.267 RESID 433 (L): CB 41.421 41.421 41.379 0.042 RESID 433 (L): H 8.648 8.648 8.445 0.203 RESID 434 (P): HA 4.465 4.465 4.552 -0.087 RESID 434 (P): C 175.318 175.318 176.188 -0.870 RESID 434 (P): CA 61.780 61.780 62.358 -0.579 RESID 434 (P): CB 32.495 32.495 32.026 0.469 RESID 435 (A): N 124.253 124.253 123.070 1.183 RESID 435 (A): HA 4.101 4.101 4.161 -0.060 RESID 435 (A): CA 53.801 53.801 53.577 0.224 RESID 435 (A): CB 17.937 17.937 18.773 -0.836 RESID 435 (A): H 8.430 8.430 8.503 -0.073 RESID 436 (G): N 110.835 110.835 110.327 0.508 RESID 436 (G): C 173.989 173.989 174.524 -0.535 RESID 436 (G): CA 45.132 45.132 45.215 -0.083 RESID 436 (G): H 8.651 8.651 8.543 0.108 RESID 437 (M): N 120.075 120.075 119.750 0.325 RESID 437 (M): HA 4.631 4.631 4.633 -0.002 RESID 437 (M): C 174.776 174.776 174.542 0.234 RESID 437 (M): CA 55.293 55.293 55.693 -0.400 RESID 437 (M): CB 34.209 34.209 34.173 0.036 RESID 437 (M): H 7.912 7.912 7.701 0.211 RESID 438 (S): N 116.658 116.658 116.941 -0.283 RESID 438 (S): HA 4.639 4.639 4.706 -0.067 RESID 438 (S): CA 56.132 56.132 56.711 -0.579 RESID 438 (S): CB 65.401 65.401 65.660 -0.259 RESID 438 (S): H 7.761 7.761 8.460 -0.699 RESID 439 (A): N 124.466 124.466 126.634 -2.168 RESID 439 (A): HA 3.895 3.895 4.263 -0.368 RESID 439 (A): CA 54.959 54.959 54.248 0.711 RESID 439 (A): CB 17.885 17.885 18.738 -0.853 RESID 439 (A): H 8.866 8.866 8.930 -0.064 RESID 440 (K): HA 4.090 4.090 4.142 -0.052 RESID 440 (K): C 178.368 178.368 177.644 0.724 RESID 440 (K): CA 57.505 57.505 57.796 -0.291 RESID 440 (K): CB 31.982 31.982 31.656 0.326 RESID 441 (M): N 118.750 118.750 116.484 2.266 RESID 441 (M): HA 4.027 4.027 4.330 -0.303 RESID 441 (M): C 174.546 174.546 175.518 -0.972 RESID 441 (M): CA 57.821 57.821 56.138 1.683 RESID 441 (M): CB 32.662 32.662 33.130 -0.468 RESID 441 (M): H 7.576 7.576 7.573 0.003 RESID 442 (L): N 115.410 115.410 117.358 -1.948 RESID 442 (L): HA 4.370 4.370 4.572 -0.202 RESID 442 (L): C 176.962 176.962 177.911 -0.949 RESID 442 (L): CA 52.652 52.652 53.398 -0.746 RESID 442 (L): CB 41.981 41.981 43.421 -1.440 RESID 442 (L): H 6.724 6.724 7.581 -0.857 RESID 443 (G): N 105.176 105.176 104.474 0.702 RESID 443 (G): C 174.610 174.610 175.217 -0.607 RESID 443 (G): CA 46.079 46.079 45.001 1.078 RESID 443 (G): H 7.438 7.438 8.707 -1.269 RESID 444 (G): N 109.055 109.055 109.282 -0.227 RESID 444 (G): CA 44.137 44.137 44.011 0.126 RESID 444 (G): H 8.304 8.304 7.841 0.463 RESID 445 (V): N 125.230 125.230 123.887 1.343 RESID 445 (V): HA 4.364 4.364 4.080 0.284 RESID 445 (V): C 176.063 176.063 175.379 0.684 RESID 445 (V): CA 62.295 62.295 63.836 -1.541 RESID 445 (V): CB 33.835 33.835 31.735 2.099 RESID 445 (V): H 8.420 8.420 8.293 0.127 RESID 446 (F): N 128.288 128.288 124.723 3.565 RESID 446 (F): HA 4.186 4.186 5.090 -0.904 RESID 446 (F): C 175.552 175.552 175.020 0.532 RESID 446 (F): CA 57.493 57.493 54.317 3.176 RESID 446 (F): CB 40.854 40.854 41.310 -0.456 RESID 446 (F): H 9.746 9.746 8.504 1.242 RESID 447 (K): N 121.242 121.242 121.805 -0.563 RESID 447 (K): HA 4.824 4.824 4.726 0.098 RESID 447 (K): C 175.923 175.923 176.830 -0.907 RESID 447 (K): CA 55.854 55.854 56.721 -0.867 RESID 447 (K): CB 32.844 32.844 33.136 -0.291 RESID 447 (K): H 7.908 7.908 9.017 -1.109 RESID 448 (I): N 115.630 115.630 117.024 -1.394 RESID 448 (I): HA 4.969 4.969 5.251 -0.282 RESID 448 (I): C 173.097 173.097 174.441 -1.344 RESID 448 (I): CA 58.813 58.813 58.670 0.143 RESID 448 (I): CB 41.425 41.425 42.709 -1.284 RESID 448 (I): H 7.946 7.946 8.777 -0.831 RESID 449 (D): N 121.577 121.577 123.284 -1.707 RESID 449 (D): HA 4.996 4.996 4.976 0.020 RESID 449 (D): C 176.268 176.268 174.949 1.319 RESID 449 (D): CA 51.643 51.643 52.194 -0.551 RESID 449 (D): CB 42.446 42.446 42.580 -0.134 RESID 449 (D): H 8.754 8.754 8.582 0.172 RESID 450 (W): N 125.397 125.397 126.228 -0.831 RESID 450 (W): HA 3.676 3.676 4.607 -0.931 RESID 450 (W): CA 60.033 60.033 57.630 2.403 RESID 450 (W): CB 28.325 28.325 28.809 -0.484 RESID 450 (W): H 8.797 8.797 8.661 0.136 RESID 451 (I): N 124.531 124.531 123.888 0.643 RESID 451 (I): HA 4.010 4.010 3.834 0.176 RESID 451 (I): C 175.318 175.318 175.970 -0.652 RESID 451 (I): CA 60.491 60.491 61.339 -0.848 RESID 451 (I): CB 37.701 37.701 37.041 0.660 RESID 451 (I): H 8.273 8.273 7.686 0.587 RESID 452 (C): N 117.664 117.664 116.227 1.437 RESID 452 (C): HA 4.628 4.628 4.532 0.096 RESID 452 (C): C 174.202 174.202 173.439 0.763 RESID 452 (C): CA 57.840 57.840 57.784 0.056 RESID 452 (C): CB 29.961 29.961 30.946 -0.985 RESID 452 (C): H 7.285 7.285 7.113 0.172 RESID 453 (R): N 128.982 128.982 123.447 5.535 RESID 453 (R): HA 4.416 4.416 4.257 0.159 RESID 453 (R): C 174.678 174.678 176.229 -1.551 RESID 453 (R): CA 55.640 55.640 55.700 -0.060 RESID 453 (R): CB 30.220 30.220 30.070 0.150 RESID 453 (R): H 10.215 10.215 8.641 1.574 RESID 454 (R): N 120.916 120.916 120.599 0.317 RESID 454 (R): HA 4.356 4.356 4.386 -0.030 RESID 454 (R): C 173.386 173.386 175.510 -2.124 RESID 454 (R): CA 54.518 54.518 55.267 -0.749 RESID 454 (R): CB 31.606 31.606 30.719 0.887 RESID 454 (R): H 7.945 7.945 7.475 0.470 RESID 455 (E): N 112.822 112.822 121.085 -8.263 RESID 455 (E): HA 4.868 4.868 4.930 -0.062 RESID 455 (E): C 176.634 176.634 175.530 1.104 RESID 455 (E): CA 54.720 54.720 55.976 -1.256 RESID 455 (E): CB 32.356 32.356 31.152 1.204 RESID 455 (E): H 7.671 7.671 8.563 -0.892 RESID 456 (L): N 119.458 119.458 121.154 -1.696 RESID 456 (L): HA 4.853 4.853 4.909 -0.056 RESID 456 (L): CA 51.287 51.287 51.831 -0.544 RESID 456 (L): CB 46.628 46.628 44.876 1.752 RESID 456 (L): H 8.453 8.453 9.086 -0.633 RESID 457 (P): HA 4.530 4.530 4.443 0.087 RESID 457 (P): CA 62.479 62.479 62.098 0.381 RESID 457 (P): CB 32.473 32.473 32.215 0.258 RESID 458 (F): N 120.576 120.576 119.097 1.479 RESID 458 (F): CA 55.691 55.691 59.455 -3.764 RESID 458 (F): CB 36.917 36.917 37.789 -0.872 RESID 458 (F): H 8.320 8.320 8.231 0.089 RESID 459 (T): HA 4.079 4.079 4.164 -0.085 RESID 459 (T): C 177.026 177.026 176.225 0.801 RESID 459 (T): CA 64.501 64.501 64.977 -0.476 RESID 459 (T): CB 67.918 67.918 68.286 -0.368 RESID 460 (K): N 118.182 118.182 119.534 -1.352 RESID 460 (K): HA 4.454 4.454 4.369 0.085 RESID 460 (K): C 176.118 176.118 177.114 -0.996 RESID 460 (K): CA 56.535 56.535 57.322 -0.787 RESID 460 (K): CB 32.646 32.646 32.614 0.032 RESID 460 (K): H 7.579 7.579 7.726 -0.147 RESID 461 (S): N 110.236 110.236 111.892 -1.656 RESID 461 (S): HA 4.188 4.188 4.458 -0.270 RESID 461 (S): C 175.657 175.657 175.018 0.639 RESID 461 (S): CA 57.480 57.480 57.064 0.416 RESID 461 (S): CB 65.325 65.325 63.828 1.497 RESID 461 (S): H 7.909 7.909 7.466 0.443 RESID 462 (A): N 125.683 125.683 126.263 -0.580 RESID 462 (A): HA 4.195 4.195 4.056 0.139 RESID 462 (A): C 176.529 176.529 178.085 -1.556 RESID 462 (A): CA 55.042 55.042 54.707 0.335 RESID 462 (A): CB 19.050 19.050 18.732 0.318 RESID 462 (A): H 7.239 7.239 7.586 -0.347 RESID 463 (H): N 113.243 113.243 113.204 0.039 RESID 463 (H): HA 4.528 4.528 4.511 0.017 RESID 463 (H): C 175.092 175.092 175.371 -0.279 RESID 463 (H): CA 56.056 56.056 56.117 -0.061 RESID 463 (H): CB 29.834 29.834 29.120 0.713 RESID 463 (H): H 8.861 8.861 8.339 0.522 RESID 464 (L): N 122.985 122.985 121.568 1.417 RESID 464 (L): HA 4.412 4.412 4.432 -0.020 RESID 464 (L): C 175.610 175.610 175.965 -0.355 RESID 464 (L): CA 53.847 53.847 54.447 -0.600 RESID 464 (L): CB 42.179 42.179 42.882 -0.703 RESID 464 (L): H 7.357 7.357 7.283 0.074 RESID 465 (T): N 114.363 114.363 110.739 3.624 RESID 465 (T): HA 4.320 4.320 4.734 -0.414 RESID 465 (T): C 172.534 172.534 172.981 -0.447 RESID 465 (T): CA 58.703 58.703 59.823 -1.120 RESID 465 (T): CB 70.248 70.248 72.444 -2.196 RESID 465 (T): H 8.111 8.111 8.035 0.076 RESID 466 (N): N 116.730 116.730 117.749 -1.019 RESID 466 (N): HA 5.118 5.118 5.029 0.089 RESID 466 (N): CA 48.289 48.289 49.638 -1.349 RESID 466 (N): CB 40.163 40.163 37.876 2.287 RESID 466 (N): H 8.156 8.156 8.064 0.092 RESID 467 (P): HA 3.151 3.151 3.378 -0.227 RESID 467 (P): C 175.904 175.904 175.998 -0.094 RESID 467 (P): CA 63.989 63.989 63.502 0.487 RESID 467 (P): CB 32.526 32.526 31.867 0.659 RESID 468 (W): N 114.797 114.797 116.917 -2.120 RESID 468 (W): HA 5.066 5.066 4.537 0.529 RESID 468 (W): C 174.991 174.991 175.695 -0.704 RESID 468 (W): CA 54.548 54.548 56.164 -1.616 RESID 468 (W): CB 27.724 27.724 27.815 -0.091 RESID 468 (W): H 7.018 7.018 7.788 -0.770 RESID 469 (N): N 119.414 119.414 117.482 1.932 RESID 469 (N): HA 5.193 5.193 4.776 0.417 RESID 469 (N): C 174.466 174.466 174.352 0.114 RESID 469 (N): CA 51.313 51.313 52.658 -1.345 RESID 469 (N): CB 37.523 37.523 40.025 -2.502 RESID 469 (N): H 7.746 7.746 7.287 0.459 RESID 470 (E): N 113.846 113.846 119.285 -5.439 RESID 470 (E): HA 3.829 3.829 4.265 -0.436 RESID 470 (E): C 174.775 174.775 176.529 -1.754 RESID 470 (E): CA 57.245 57.245 56.519 0.726 RESID 470 (E): CB 27.522 27.522 28.503 -0.981 RESID 470 (E): H 8.640 8.640 8.757 -0.117 RESID 471 (H): N 108.193 108.193 113.592 -5.399 RESID 471 (H): HA 3.229 3.229 4.235 -1.006 RESID 471 (H): C 174.348 174.348 174.666 -0.318 RESID 471 (H): CA 58.844 58.844 57.747 1.097 RESID 471 (H): CB 27.130 27.130 27.312 -0.182 RESID 471 (H): H 7.338 7.338 7.711 -0.373 RESID 472 (K): N 118.919 118.919 119.488 -0.569 RESID 472 (K): HA 4.452 4.452 4.499 -0.047 RESID 472 (K): CA 55.697 55.697 54.956 0.741 RESID 472 (K): CB 31.936 31.936 32.604 -0.668 RESID 472 (K): H 7.445 7.445 7.593 -0.148 RESID 473 (P): HA 4.478 4.478 4.391 0.087 RESID 473 (P): CA 63.510 63.510 63.372 0.138 RESID 473 (P): CB 32.465 32.465 32.254 0.211 RESID 474 (V): N 123.919 123.919 122.589 1.330 RESID 474 (V): HA 3.903 3.903 3.730 0.173 RESID 474 (V): C 172.270 172.270 176.568 -4.298 RESID 474 (V): CA 63.669 63.669 64.743 -1.073 RESID 474 (V): CB 32.444 32.444 32.069 0.375 RESID 474 (V): H 8.191 8.191 8.130 0.061 RESID 475 (K): N 113.288 113.288 116.958 -3.670 RESID 475 (K): HA 3.473 3.473 4.125 -0.652 RESID 475 (K): C 175.108 175.108 176.804 -1.696 RESID 475 (K): CA 57.277 57.277 57.362 -0.085 RESID 475 (K): CB 28.773 28.773 32.219 -3.446 RESID 475 (K): H 7.177 7.177 7.888 -0.711 RESID 476 (I): N 121.770 121.770 120.517 1.253 RESID 476 (I): HA 3.707 3.707 3.910 -0.203 RESID 476 (I): C 175.026 175.026 176.209 -1.183 RESID 476 (I): CA 61.678 61.678 61.847 -0.169 RESID 476 (I): CB 37.094 37.094 37.835 -0.741 RESID 476 (I): H 8.219 8.219 7.598 0.621 RESID 477 (G): N 113.319 113.319 106.742 6.577 RESID 477 (G): C 172.130 172.130 173.524 -1.394 RESID 477 (G): CA 45.654 45.654 44.404 1.250 RESID 477 (G): H 7.560 7.560 8.294 -0.734 RESID 478 (R): N 123.835 123.835 120.437 3.398 RESID 478 (R): HA 4.394 4.394 4.467 -0.073 RESID 478 (R): C 175.161 175.161 176.489 -1.328 RESID 478 (R): CA 54.102 54.102 54.365 -0.263 RESID 478 (R): CB 31.940 31.940 31.446 0.494 RESID 478 (R): H 8.633 8.633 8.485 0.148 RESID 479 (D): N 118.261 118.261 117.316 0.945 RESID 479 (D): HA 4.117 4.117 4.560 -0.443 RESID 479 (D): C 178.271 178.271 177.513 0.758 RESID 479 (D): CA 56.800 56.800 54.612 2.188 RESID 479 (D): CB 44.009 44.009 40.546 3.463 RESID 479 (D): H 9.024 9.024 8.405 0.619 RESID 480 (G): N 118.424 118.424 109.617 8.807 RESID 480 (G): C 173.823 173.823 174.806 -0.983 RESID 480 (G): CA 45.333 45.333 45.745 -0.412 RESID 480 (G): H 9.769 9.769 9.055 0.714 RESID 481 (Q): N 122.776 122.776 120.667 2.109 RESID 481 (Q): HA 3.951 3.951 4.378 -0.427 RESID 481 (Q): C 174.972 174.972 175.064 -0.092 RESID 481 (Q): CA 56.047 56.047 55.123 0.924 RESID 481 (Q): CB 29.422 29.422 29.909 -0.487 RESID 481 (Q): H 8.226 8.226 7.646 0.580 RESID 482 (E): N 130.376 130.376 126.068 4.308 RESID 482 (E): HA 4.449 4.449 3.991 0.458 RESID 482 (E): C 177.101 177.101 175.777 1.324 RESID 482 (E): CA 56.839 56.839 55.265 1.574 RESID 482 (E): H 9.098 9.098 8.585 0.513 RESID 483 (I): N 126.412 126.412 126.890 -0.478 RESID 483 (I): HA 3.918 3.918 4.112 -0.194 RESID 483 (I): C 173.089 173.089 175.126 -2.037 RESID 483 (I): CA 60.178 60.178 60.389 -0.211 RESID 483 (I): CB 39.723 39.723 39.783 -0.060 RESID 483 (I): H 8.444 8.444 8.467 -0.023 RESID 484 (E): N 129.557 129.557 124.409 5.148 RESID 484 (E): HA 1.320 1.320 1.987 -0.667 RESID 484 (E): C 173.486 173.486 177.448 -3.962 RESID 484 (E): CA 57.090 57.090 55.462 1.628 RESID 484 (E): CB 29.351 29.351 30.505 -1.153 RESID 484 (E): H 6.121 6.121 8.069 -1.948 RESID 485 (L): N 123.598 123.598 125.943 -2.345 RESID 485 (L): HA 3.889 3.889 4.222 -0.333 RESID 485 (L): C 178.027 178.027 177.881 0.146 RESID 485 (L): CA 59.850 59.850 58.914 0.936 RESID 485 (L): CB 43.257 43.257 41.432 1.825 RESID 485 (L): H 5.797 5.797 8.224 -2.427 RESID 486 (E): N 123.325 123.325 117.592 5.733 RESID 486 (E): HA 3.879 3.879 4.024 -0.145 RESID 486 (E): C 178.236 178.236 178.662 -0.426 RESID 486 (E): CA 59.841 59.841 58.788 1.053 RESID 486 (E): CB 28.316 28.316 28.368 -0.052 RESID 486 (E): H 8.935 8.935 8.838 0.097 RESID 487 (C): N 121.625 121.625 120.153 1.472 RESID 487 (C): HA 3.757 3.757 4.003 -0.246 RESID 487 (C): C 175.782 175.782 176.432 -0.650 RESID 487 (C): CA 61.972 61.972 62.542 -0.570 RESID 487 (C): CB 25.537 25.537 27.450 -1.913 RESID 487 (C): H 8.172 8.172 7.755 0.417 RESID 488 (G): N 105.717 105.717 105.568 0.149 RESID 488 (G): C 174.061 174.061 174.528 -0.467 RESID 488 (G): CA 45.594 45.594 46.135 -0.541 RESID 488 (G): H 8.561 8.561 7.889 0.672 RESID 489 (T): N 118.467 118.467 117.896 0.571 RESID 489 (T): HA 3.298 3.298 3.676 -0.378 RESID 489 (T): C 175.097 175.097 176.484 -1.387 RESID 489 (T): CA 67.528 67.528 66.614 0.914 RESID 489 (T): CB 68.747 68.747 68.681 0.066 RESID 489 (T): H 7.586 7.586 6.786 0.800 RESID 490 (Q): N 117.225 117.225 119.604 -2.379 RESID 490 (Q): HA 3.647 3.647 3.948 -0.301 RESID 490 (Q): C 178.779 178.779 178.395 0.384 RESID 490 (Q): CA 58.612 58.612 58.674 -0.062 RESID 490 (Q): CB 28.322 28.322 28.253 0.069 RESID 490 (Q): H 7.846 7.846 7.431 0.415 RESID 491 (L): N 120.185 120.185 118.823 1.362 RESID 491 (L): HA 3.643 3.643 3.871 -0.228 RESID 491 (L): C 178.354 178.354 178.663 -0.309 RESID 491 (L): CA 57.801 57.801 57.166 0.635 RESID 491 (L): CB 41.620 41.620 41.226 0.394 RESID 491 (L): H 8.188 8.188 7.342 0.846 RESID 492 (C): N 115.095 115.095 117.376 -2.281 RESID 492 (C): HA 3.681 3.681 3.826 -0.145 RESID 492 (C): C 177.797 177.797 177.024 0.773 RESID 492 (C): CA 64.202 64.202 62.477 1.726 RESID 492 (C): CB 27.535 27.535 26.450 1.085 RESID 492 (C): H 7.647 7.647 7.353 0.294 RESID 493 (L): N 117.907 117.907 116.382 1.525 RESID 493 (L): HA 4.119 4.119 4.279 -0.160 RESID 493 (L): C 177.479 177.479 177.740 -0.261 RESID 493 (L): CA 56.568 56.568 56.220 0.348 RESID 493 (L): CB 41.404 41.404 41.860 -0.456 RESID 493 (L): H 7.649 7.649 7.119 0.530 RESID 494 (L): N 118.457 118.457 115.393 3.064 RESID 494 (L): HA 4.210 4.210 4.505 -0.295 RESID 494 (L): C 178.155 178.155 177.011 1.144 RESID 494 (L): CA 55.649 55.649 54.520 1.129 RESID 494 (L): CB 43.837 43.837 42.304 1.533 RESID 494 (L): H 7.559 7.559 7.218 0.341 RESID 495 (F): N 117.017 117.017 120.607 -3.590 RESID 495 (F): HA 4.249 4.249 4.487 -0.238 RESID 495 (F): CA 58.019 58.019 57.341 0.678 RESID 495 (F): CB 38.803 38.803 39.037 -0.234 RESID 495 (F): H 7.297 7.297 7.570 -0.273 RESID 496 (P): HA 4.790 4.790 4.748 0.042 RESID 496 (P): CA 60.936 60.936 61.457 -0.521 RESID 496 (P): CB 30.646 30.646 31.632 -0.986 RESID 497 (P): HA 4.487 4.487 4.578 -0.091 RESID 497 (P): C 177.429 177.429 177.293 0.136 RESID 497 (P): CA 62.386 62.386 62.473 -0.087 RESID 497 (P): CB 32.199 32.199 32.364 -0.165 RESID 498 (D): N 122.191 122.191 119.515 2.676 RESID 498 (D): HA 4.560 4.560 4.529 0.031 RESID 498 (D): C 176.583 176.583 176.512 0.071 RESID 498 (D): CA 55.116 55.116 53.494 1.622 RESID 498 (D): CB 42.236 42.236 38.707 3.529 RESID 498 (D): H 8.708 8.708 8.810 -0.102 RESID 499 (E): N 120.236 120.236 120.004 0.232 RESID 499 (E): HA 4.330 4.330 4.168 0.163 RESID 499 (E): C 176.304 176.304 177.404 -1.100 RESID 499 (E): CA 56.341 56.341 58.380 -2.039 RESID 499 (E): CB 30.082 30.082 28.639 1.443 RESID 499 (E): H 8.590 8.590 7.979 0.611 RESID 500 (S): N 116.795 116.795 113.251 3.544 RESID 500 (S): HA 4.442 4.442 4.392 0.050 RESID 500 (S): C 174.292 174.292 174.826 -0.534 RESID 500 (S): CA 58.382 58.382 60.529 -2.147 RESID 500 (S): CB 63.744 63.744 63.558 0.186 RESID 500 (S): H 8.297 8.297 8.261 0.036 RESID 501 (I): N 121.975 121.975 119.250 2.725 RESID 501 (I): HA 4.231 4.231 4.195 0.036 RESID 501 (I): C 175.043 175.043 176.145 -1.102 RESID 501 (I): CA 60.977 60.977 61.618 -0.641 RESID 501 (I): CB 38.957 38.957 39.732 -0.775 RESID 501 (I): H 8.053 8.053 7.806 0.247 N HA C CA CB H RESID 350 (K): ----- 0.014 ----- -0.341 0.701 ----- RESID 351 (L): -2.344 -0.006 -0.337 -0.100 0.600 0.076 RESID 352 (K): -2.517 -0.175 0.232 1.104 0.298 0.027 RESID 353 (S): -1.540 0.036 0.145 -0.081 0.167 0.122 RESID 354 (V): 0.735 0.079 -0.800 -1.804 0.161 -0.285 RESID 355 (L): -1.282 -0.293 -0.587 -1.826 1.068 0.184 RESID 356 (Q): 4.099 -0.276 -1.145 -0.248 -0.507 -0.590 RESID 357 (D): 4.296 -0.523 -1.216 1.174 -3.109 1.266 RESID 358 (A): -3.942 0.137 1.244 -0.586 0.308 -1.082 RESID 359 (R): -2.043 -0.092 -0.735 -0.514 0.348 -0.425 RESID 360 (F): -1.082 -0.155 -0.324 -0.333 1.919 0.673 RESID 361 (F): -0.995 -0.374 -1.044 -0.031 -0.649 -0.309 RESID 362 (L): -0.142 -0.056 -0.739 -0.936 1.243 -0.225 RESID 363 (I): 1.016 0.100 0.792 -3.169 -3.085 -0.021 RESID 364 (K): -0.203 0.386 -2.238 -3.387 -4.211 0.751 RESID 365 (S): -9.341 -1.028 3.161 -4.246 -1.099 -1.932 RESID 366 (N): 5.746 0.079 ----- 0.444 -1.093 0.913 RESID 367 (N): -2.429 0.246 ----- -0.480 1.347 0.595 RESID 368 (H): ----- -0.105 1.689 -0.127 1.534 ----- RESID 369 (E): 4.427 -0.095 1.197 1.779 -0.106 1.161 RESID 370 (N): -0.323 0.317 0.835 -0.897 -1.490 1.127 RESID 371 (V): 2.203 0.085 -0.360 0.711 -0.185 -0.298 RESID 372 (S): 1.609 -0.092 0.751 0.556 -1.111 0.022 RESID 373 (L): 2.510 0.045 0.907 1.022 0.498 0.303 RESID 374 (A): 1.912 0.251 3.598 0.903 1.866 0.677 RESID 375 (K): 3.288 -0.573 -0.526 1.015 1.308 0.517 RESID 376 (A): 0.936 0.100 0.969 0.073 0.707 0.124 RESID 377 (K): -2.635 0.067 0.137 0.310 1.062 0.968 RESID 378 (G): 0.819 ----- 1.483 1.889 ----- 0.038 RESID 379 (V): -2.720 0.294 0.321 -1.783 2.068 -0.597 RESID 380 (W): -5.762 0.371 0.038 0.176 0.770 -0.152 RESID 381 (S): 4.123 ----- -2.868 1.197 1.996 -1.469 RESID 382 (T): 3.028 0.594 ----- -1.702 0.728 0.858 RESID 383 (L): 2.574 0.116 ----- -0.657 -0.698 -0.689 RESID 384 (P): ----- 0.225 0.664 1.258 0.797 ----- RESID 385 (V): 0.461 -0.121 1.338 1.475 -0.520 0.322 RESID 386 (N): 1.159 0.051 -1.002 -1.049 -0.341 -0.483 RESID 387 (E): 5.444 -0.250 -0.414 -0.392 0.225 0.397 RESID 388 (K): -3.137 0.185 0.291 -0.304 0.093 -0.172 RESID 389 (K): -1.154 -0.048 0.284 0.299 0.207 -0.201 RESID 390 (L): 0.940 0.072 -0.010 0.531 0.105 0.463 RESID 391 (N): 0.512 0.311 0.310 0.745 -0.367 0.358 RESID 392 (L): -1.530 -0.073 ----- 0.311 -0.118 -0.300 RESID 393 (A): 0.847 -0.034 -0.394 0.241 0.231 0.232 RESID 394 (F): 0.559 -0.191 0.912 0.630 -0.234 1.322 RESID 395 (R): -3.298 -0.017 -0.577 0.185 0.926 -0.156 RESID 396 (S): -2.308 0.098 -0.161 -1.124 0.922 -0.136 RESID 397 (A): 3.113 0.085 1.349 0.201 0.074 0.655 RESID 398 (R): 1.691 -0.083 1.632 -0.148 -0.523 0.185 RESID 399 (S): 0.329 -0.003 -0.515 -1.157 -0.334 -0.776 RESID 400 (V): 4.476 -0.421 -0.920 0.159 -1.647 0.230 RESID 401 (I): 2.331 ----- -0.897 -1.730 -2.438 0.070 RESID 402 (L): -0.693 0.024 ----- -1.527 0.318 -0.032 RESID 403 (I): 1.621 -0.158 -0.638 0.407 0.239 -0.214 RESID 404 (F): -2.408 ----- 2.065 0.588 1.892 -0.779 RESID 405 (S): 0.189 0.569 1.931 -1.349 -2.444 0.809 RESID 406 (V): 10.260 -0.868 0.860 2.971 -1.965 1.542 RESID 407 (R): 5.391 0.359 -2.822 -2.298 1.473 1.071 RESID 408 (E): 2.111 -0.059 -0.654 1.265 -1.719 0.064 RESID 409 (S): -0.425 -0.173 0.442 1.140 1.277 0.449 RESID 410 (G): 3.275 ----- -0.923 0.463 ----- 0.939 RESID 411 (K): -4.463 -0.292 -2.374 -1.419 4.465 -0.286 RESID 412 (F): -7.110 0.417 1.007 -1.613 3.298 -0.025 RESID 413 (Q): -1.724 -0.200 -2.558 2.579 -1.304 -0.431 RESID 414 (G): -2.882 ----- 0.250 -1.222 ----- -0.521 RESID 415 (F): -3.442 0.011 0.658 1.494 0.079 1.401 RESID 416 (A): 3.130 -0.046 -1.356 -0.673 2.138 0.300 RESID 417 (R): -1.068 0.176 0.302 -0.929 0.673 0.322 RESID 418 (L): 0.794 0.089 1.125 0.404 2.339 0.407 RESID 419 (S): -0.841 0.427 -0.871 -1.679 0.902 0.168 RESID 420 (S): 3.635 -0.198 -1.795 0.225 2.061 0.208 RESID 421 (E): -6.912 0.285 1.309 -0.211 1.127 -0.686 RESID 422 (S): 3.714 -1.207 -0.738 -1.292 -2.210 0.816 RESID 423 (H): -3.737 0.075 ----- -0.564 1.543 -0.729 RESID 424 (H): ----- ----- ----- 1.125 -0.076 ----- RESID 425 (G): -2.736 ----- ----- 0.591 ----- 0.429 RESID 426 (G): -0.944 ----- ----- 0.096 ----- 0.336 RESID 427 (S): 1.449 -0.159 ----- -0.310 -0.700 -0.075 RESID 428 (P): ----- -0.347 ----- 0.597 -1.057 ----- RESID 429 (I): 3.339 -0.425 ----- -2.024 -0.927 -0.376 RESID 430 (H): 3.107 0.121 0.313 -1.121 0.081 -0.186 RESID 431 (W): -1.243 -0.109 0.211 -0.658 1.270 -0.466 RESID 432 (V): 2.436 -0.345 2.267 1.027 -1.687 1.710 RESID 433 (L): 2.463 -0.300 ----- 0.267 0.042 0.203 RESID 434 (P): ----- -0.087 -0.870 -0.579 0.469 ----- RESID 435 (A): 1.183 -0.060 ----- 0.224 -0.836 -0.073 RESID 436 (G): 0.508 ----- -0.535 -0.083 ----- 0.108 RESID 437 (M): 0.325 -0.002 0.234 -0.400 0.036 0.211 RESID 438 (S): -0.283 -0.067 ----- -0.579 -0.259 -0.699 RESID 439 (A): -2.168 -0.368 ----- 0.711 -0.853 -0.064 RESID 440 (K): ----- -0.052 0.724 -0.291 0.326 ----- RESID 441 (M): 2.266 -0.303 -0.972 1.683 -0.468 0.003 RESID 442 (L): -1.948 -0.202 -0.949 -0.746 -1.440 -0.857 RESID 443 (G): 0.702 ----- -0.607 1.078 ----- -1.269 RESID 444 (G): -0.227 ----- ----- 0.126 ----- 0.463 RESID 445 (V): 1.343 0.284 0.684 -1.541 2.099 0.127 RESID 446 (F): 3.565 -0.904 0.532 3.176 -0.456 1.242 RESID 447 (K): -0.563 0.098 -0.907 -0.867 -0.291 -1.109 RESID 448 (I): -1.394 -0.282 -1.344 0.143 -1.284 -0.831 RESID 449 (D): -1.707 0.020 1.319 -0.551 -0.134 0.172 RESID 450 (W): -0.831 -0.931 ----- 2.403 -0.484 0.136 RESID 451 (I): 0.643 0.176 -0.652 -0.848 0.660 0.587 RESID 452 (C): 1.437 0.096 0.763 0.056 -0.985 0.172 RESID 453 (R): 5.535 0.159 -1.551 -0.060 0.150 1.574 RESID 454 (R): 0.317 -0.030 -2.124 -0.749 0.887 0.470 RESID 455 (E): -8.263 -0.062 1.104 -1.256 1.204 -0.892 RESID 456 (L): -1.696 -0.056 ----- -0.544 1.752 -0.633 RESID 457 (P): ----- 0.087 ----- 0.381 0.258 ----- RESID 458 (F): 1.479 ----- ----- -3.764 -0.872 0.089 RESID 459 (T): ----- -0.085 0.801 -0.476 -0.368 ----- RESID 460 (K): -1.352 0.085 -0.996 -0.787 0.032 -0.147 RESID 461 (S): -1.656 -0.270 0.639 0.416 1.497 0.443 RESID 462 (A): -0.580 0.139 -1.556 0.335 0.318 -0.347 RESID 463 (H): 0.039 0.017 -0.279 -0.061 0.713 0.522 RESID 464 (L): 1.417 -0.020 -0.355 -0.600 -0.703 0.074 RESID 465 (T): 3.624 -0.414 -0.447 -1.120 -2.196 0.076 RESID 466 (N): -1.019 0.089 ----- -1.349 2.287 0.092 RESID 467 (P): ----- -0.227 -0.094 0.487 0.659 ----- RESID 468 (W): -2.120 0.529 -0.704 -1.616 -0.091 -0.770 RESID 469 (N): 1.932 0.417 0.114 -1.345 -2.502 0.459 RESID 470 (E): -5.439 -0.436 -1.754 0.726 -0.981 -0.117 RESID 471 (H): -5.399 -1.006 -0.318 1.097 -0.182 -0.373 RESID 472 (K): -0.569 -0.047 ----- 0.741 -0.668 -0.148 RESID 473 (P): ----- 0.087 ----- 0.138 0.211 ----- RESID 474 (V): 1.330 0.173 -4.298 -1.073 0.375 0.061 RESID 475 (K): -3.670 -0.652 -1.696 -0.085 -3.446 -0.711 RESID 476 (I): 1.253 -0.203 -1.183 -0.169 -0.741 0.621 RESID 477 (G): 6.577 ----- -1.394 1.250 ----- -0.734 RESID 478 (R): 3.398 -0.073 -1.328 -0.263 0.494 0.148 RESID 479 (D): 0.945 -0.443 0.758 2.188 3.463 0.619 RESID 480 (G): 8.807 ----- -0.983 -0.412 ----- 0.714 RESID 481 (Q): 2.109 -0.427 -0.092 0.924 -0.487 0.580 RESID 482 (E): 4.308 0.458 1.324 1.574 ----- 0.513 RESID 483 (I): -0.478 -0.194 -2.037 -0.211 -0.060 -0.023 RESID 484 (E): 5.148 -0.667 -3.962 1.628 -1.153 -1.948 RESID 485 (L): -2.345 -0.333 0.146 0.936 1.825 -2.427 RESID 486 (E): 5.733 -0.145 -0.426 1.053 -0.052 0.097 RESID 487 (C): 1.472 -0.246 -0.650 -0.570 -1.913 0.417 RESID 488 (G): 0.149 ----- -0.467 -0.541 ----- 0.672 RESID 489 (T): 0.571 -0.378 -1.387 0.914 0.066 0.800 RESID 490 (Q): -2.379 -0.301 0.384 -0.062 0.069 0.415 RESID 491 (L): 1.362 -0.228 -0.309 0.635 0.394 0.846 RESID 492 (C): -2.281 -0.145 0.773 1.726 1.085 0.294 RESID 493 (L): 1.525 -0.160 -0.261 0.348 -0.456 0.530 RESID 494 (L): 3.064 -0.295 1.144 1.129 1.533 0.341 RESID 495 (F): -3.590 -0.238 ----- 0.678 -0.234 -0.273 RESID 496 (P): ----- 0.042 ----- -0.521 -0.986 ----- RESID 497 (P): ----- -0.091 0.136 -0.087 -0.165 ----- RESID 498 (D): 2.676 0.031 0.071 1.622 3.529 -0.102 RESID 499 (E): 0.232 0.163 -1.100 -2.039 1.443 0.611 RESID 500 (S): 3.544 0.050 -0.534 -2.147 0.186 0.036 RESID 501 (I): 2.725 0.036 -1.102 -0.641 -0.775 0.247 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 139 Average Difference: -0.374 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 157 Average Difference: 0.095 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 124 Average Difference: 0.194 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 153 Average Difference: 0.082 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 141 Average Difference: -0.094 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 139 Average Difference: -0.084 +/- 0.677 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 348 (T): HA 4.285 4.285 4.275 0.010 RESID 348 (T): CA 62.540 62.540 63.560 -1.020 RESID 348 (T): CB 69.602 69.602 68.667 0.935 RESID 350 (K): HA 4.170 4.170 4.437 -0.267 RESID 350 (K): CA 58.474 58.474 56.791 1.683 RESID 350 (K): CB 32.279 32.279 33.317 -1.038 RESID 351 (L): N 120.213 120.213 122.651 -2.438 RESID 351 (L): HA 4.100 4.100 4.205 -0.105 RESID 351 (L): C 177.903 177.903 177.681 0.222 RESID 351 (L): CA 57.512 57.512 57.912 -0.400 RESID 351 (L): CB 41.589 41.589 41.694 -0.105 RESID 351 (L): H 8.024 8.024 7.931 0.093 RESID 352 (K): N 116.917 116.917 118.686 -1.769 RESID 352 (K): HA 3.787 3.787 3.955 -0.168 RESID 352 (K): C 179.038 179.038 178.673 0.365 RESID 352 (K): CA 59.975 59.975 59.375 0.600 RESID 352 (K): CB 31.965 31.965 31.718 0.247 RESID 352 (K): H 8.058 8.058 7.757 0.301 RESID 353 (S): N 112.249 112.249 113.759 -1.510 RESID 353 (S): HA 4.260 4.260 4.224 0.036 RESID 353 (S): C 176.897 176.897 176.547 0.350 RESID 353 (S): CA 61.161 61.161 61.521 -0.360 RESID 353 (S): CB 63.077 63.077 62.896 0.181 RESID 353 (S): H 7.844 7.844 7.651 0.193 RESID 354 (V): N 119.186 119.186 118.603 0.583 RESID 354 (V): HA 4.017 4.017 3.958 0.059 RESID 354 (V): C 176.094 176.094 176.575 -0.481 RESID 354 (V): CA 63.999 63.999 65.422 -1.423 RESID 354 (V): CB 31.878 31.878 31.867 0.011 RESID 354 (V): H 7.685 7.685 7.846 -0.161 RESID 355 (L): N 115.840 115.840 118.007 -2.167 RESID 355 (L): HA 4.037 4.037 4.264 -0.227 RESID 355 (L): C 177.550 177.550 178.354 -0.804 RESID 355 (L): CA 54.949 54.949 56.718 -1.769 RESID 355 (L): CB 41.746 41.746 40.768 0.978 RESID 355 (L): H 7.422 7.422 7.245 0.177 RESID 356 (Q): N 119.443 119.443 115.564 3.879 RESID 356 (Q): HA 3.962 3.962 4.215 -0.253 RESID 356 (Q): C 175.804 175.804 176.976 -1.172 RESID 356 (Q): CA 57.267 57.267 57.614 -0.347 RESID 356 (Q): CB 28.681 28.681 29.126 -0.445 RESID 356 (Q): H 7.068 7.068 7.633 -0.565 RESID 357 (D): N 121.863 121.863 117.340 4.523 RESID 357 (D): HA 4.309 4.309 4.823 -0.514 RESID 357 (D): C 173.997 173.997 175.137 -1.140 RESID 357 (D): CA 55.237 55.237 54.042 1.195 RESID 357 (D): CB 40.328 40.328 43.395 -3.067 RESID 357 (D): H 9.042 9.042 7.750 1.292 RESID 358 (A): N 119.763 119.763 123.544 -3.781 RESID 358 (A): HA 4.611 4.611 4.467 0.144 RESID 358 (A): C 177.500 177.500 176.200 1.300 RESID 358 (A): CA 51.476 51.476 51.944 -0.468 RESID 358 (A): CB 20.108 20.108 19.808 0.300 RESID 358 (A): H 6.955 6.955 7.933 -0.978 RESID 359 (R): N 114.874 114.874 116.878 -2.004 RESID 359 (R): HA 4.623 4.623 4.670 -0.047 RESID 359 (R): C 174.269 174.269 174.965 -0.696 RESID 359 (R): CA 54.279 54.279 54.755 -0.476 RESID 359 (R): CB 33.639 33.639 33.267 0.372 RESID 359 (R): H 7.749 7.749 8.173 -0.424 RESID 360 (F): N 119.607 119.607 120.642 -1.035 RESID 360 (F): HA 5.268 5.268 5.349 -0.081 RESID 360 (F): C 174.957 174.957 175.225 -0.268 RESID 360 (F): CA 56.423 56.423 56.807 -0.384 RESID 360 (F): CB 43.358 43.358 41.329 2.029 RESID 360 (F): H 8.975 8.975 8.347 0.628 RESID 361 (F): N 119.346 119.346 120.523 -1.177 RESID 361 (F): HA 4.929 4.929 5.316 -0.387 RESID 361 (F): C 173.329 173.329 174.412 -1.083 RESID 361 (F): CA 56.478 56.478 56.509 -0.031 RESID 361 (F): CB 42.471 42.471 43.067 -0.596 RESID 361 (F): H 9.111 9.111 9.460 -0.349 RESID 362 (L): N 125.607 125.607 125.173 0.434 RESID 362 (L): HA 4.604 4.604 4.617 -0.013 RESID 362 (L): C 174.016 174.016 174.841 -0.825 RESID 362 (L): CA 54.128 54.128 54.956 -0.828 RESID 362 (L): CB 44.265 44.265 43.407 0.858 RESID 362 (L): H 9.005 9.005 9.151 -0.146 RESID 363 (I): N 129.378 129.378 127.863 1.515 RESID 363 (I): HA 4.538 4.538 4.443 0.095 RESID 363 (I): C 175.051 175.051 174.360 0.691 RESID 363 (I): CA 55.741 55.741 58.519 -2.778 RESID 363 (I): CB 37.090 37.090 37.961 -0.871 RESID 363 (I): H 8.980 8.980 9.121 -0.141 RESID 364 (K): N 125.419 125.419 126.783 -1.364 RESID 364 (K): HA 5.481 5.481 4.985 0.496 RESID 364 (K): C 173.706 173.706 176.104 -2.398 RESID 364 (K): CA 50.279 50.279 54.019 -3.740 RESID 364 (K): CB 31.234 31.234 34.029 -2.795 RESID 364 (K): H 9.255 9.255 8.606 0.649 RESID 365 (S): N 105.270 105.270 114.012 -8.742 RESID 365 (S): HA 3.830 3.830 4.798 -0.968 RESID 365 (S): C 176.937 176.937 173.758 3.179 RESID 365 (S): CA 53.266 53.266 57.036 -3.770 RESID 365 (S): CB 66.038 66.038 65.533 0.505 RESID 365 (S): H 6.465 6.465 8.266 -1.801 RESID 366 (N): N 127.222 127.222 123.345 3.877 RESID 366 (N): HA 4.750 4.750 4.721 0.029 RESID 366 (N): CA 54.382 54.382 53.746 0.636 RESID 366 (N): CB 38.115 38.115 38.747 -0.632 RESID 366 (N): H 10.060 10.060 8.983 1.077 RESID 367 (N): N 112.125 112.125 115.657 -3.532 RESID 367 (N): HA 5.078 5.078 4.863 0.215 RESID 367 (N): CA 51.938 51.938 52.144 -0.206 RESID 367 (N): CB 41.274 41.274 41.133 0.141 RESID 367 (N): H 8.180 8.180 7.756 0.424 RESID 368 (H): HA 4.333 4.333 4.507 -0.174 RESID 368 (H): C 178.715 178.715 176.912 1.803 RESID 368 (H): CA 59.472 59.472 59.022 0.450 RESID 368 (H): CB 31.436 31.436 30.114 1.321 RESID 369 (E): N 124.076 124.076 119.935 4.141 RESID 369 (E): HA 4.074 4.074 4.224 -0.150 RESID 369 (E): C 180.139 180.139 179.032 1.107 RESID 369 (E): CA 61.829 61.829 59.803 2.026 RESID 369 (E): CB 28.763 28.763 28.998 -0.235 RESID 369 (E): H 10.248 10.248 9.046 1.202 RESID 370 (N): N 118.192 118.192 117.778 0.414 RESID 370 (N): HA 5.215 5.215 4.891 0.324 RESID 370 (N): C 178.685 178.685 177.947 0.738 RESID 370 (N): CA 55.950 55.950 56.803 -0.853 RESID 370 (N): CB 37.157 37.157 38.307 -1.150 RESID 370 (N): H 9.055 9.055 8.091 0.964 RESID 371 (V): N 121.762 121.762 120.879 0.883 RESID 371 (V): HA 3.969 3.969 3.738 0.231 RESID 371 (V): C 177.322 177.322 177.688 -0.366 RESID 371 (V): CA 66.705 66.705 66.864 -0.159 RESID 371 (V): CB 30.971 30.971 31.897 -0.926 RESID 371 (V): H 7.195 7.195 7.876 -0.681 RESID 372 (S): N 117.428 117.428 116.176 1.252 RESID 372 (S): HA 4.056 4.056 4.147 -0.091 RESID 372 (S): C 177.806 177.806 176.592 1.214 RESID 372 (S): CA 62.119 62.119 62.230 -0.111 RESID 372 (S): CB 62.027 62.027 63.044 -1.017 RESID 372 (S): H 8.386 8.386 8.096 0.290 RESID 373 (L): N 125.046 125.046 122.458 2.588 RESID 373 (L): HA 4.207 4.207 4.178 0.029 RESID 373 (L): C 178.848 178.848 177.948 0.900 RESID 373 (L): CA 58.703 58.703 57.520 1.183 RESID 373 (L): CB 42.351 42.351 41.740 0.611 RESID 373 (L): H 8.475 8.475 8.373 0.102 RESID 374 (A): N 123.286 123.286 121.447 1.839 RESID 374 (A): HA 4.816 4.816 4.594 0.222 RESID 374 (A): C 183.318 183.318 179.696 3.622 RESID 374 (A): CA 56.193 56.193 55.269 0.924 RESID 374 (A): CB 21.213 21.213 19.344 1.869 RESID 374 (A): H 8.740 8.740 8.161 0.579 RESID 375 (K): N 120.307 120.307 117.073 3.234 RESID 375 (K): HA 3.166 3.166 3.723 -0.557 RESID 375 (K): C 177.408 177.408 177.986 -0.578 RESID 375 (K): CA 59.449 59.449 58.441 1.008 RESID 375 (K): CB 32.737 32.737 31.427 1.310 RESID 375 (K): H 8.393 8.393 7.838 0.555 RESID 376 (A): N 121.591 121.591 120.980 0.611 RESID 376 (A): HA 4.259 4.259 4.155 0.104 RESID 376 (A): C 180.136 180.136 179.273 0.863 RESID 376 (A): CA 54.240 54.240 54.245 -0.004 RESID 376 (A): CB 19.323 19.323 18.596 0.727 RESID 376 (A): H 7.691 7.691 7.563 0.128 RESID 377 (K): N 113.573 113.573 116.260 -2.687 RESID 377 (K): HA 4.497 4.497 4.425 0.072 RESID 377 (K): C 177.469 177.469 177.392 0.077 RESID 377 (K): CA 55.804 55.804 55.555 0.249 RESID 377 (K): CB 34.569 34.569 33.401 1.168 RESID 377 (K): H 8.661 8.661 7.739 0.922 RESID 378 (G): N 110.593 110.593 109.629 0.964 RESID 378 (G): C 174.883 174.883 173.400 1.483 RESID 378 (G): CA 48.078 48.078 46.167 1.911 RESID 378 (G): H 8.507 8.507 8.420 0.087 RESID 379 (V): N 109.376 109.376 112.061 -2.685 RESID 379 (V): HA 5.845 5.845 5.589 0.256 RESID 379 (V): C 174.006 174.006 173.729 0.277 RESID 379 (V): CA 57.896 57.896 59.654 -1.758 RESID 379 (V): CB 37.372 37.372 35.357 2.015 RESID 379 (V): H 7.177 7.177 7.781 -0.604 RESID 380 (W): N 114.912 114.912 120.741 -5.829 RESID 380 (W): HA 5.597 5.597 5.234 0.363 RESID 380 (W): C 173.146 173.146 173.089 0.057 RESID 380 (W): CA 56.650 56.650 56.472 0.178 RESID 380 (W): CB 34.891 34.891 33.921 0.970 RESID 380 (W): H 8.967 8.967 8.866 0.101 RESID 381 (S): N 121.164 121.164 116.646 4.518 RESID 381 (S): C 169.071 169.071 171.919 -2.848 RESID 381 (S): CA 58.171 58.171 56.413 1.758 RESID 381 (S): CB 67.410 67.410 64.093 3.317 RESID 381 (S): H 5.088 5.088 6.469 -1.381 RESID 382 (T): N 118.263 118.263 117.389 0.874 RESID 382 (T): HA 4.808 4.808 4.206 0.602 RESID 382 (T): CA 58.014 58.014 59.858 -1.844 RESID 382 (T): CB 70.265 70.265 70.255 0.010 RESID 382 (T): H 9.358 9.358 8.301 1.057 RESID 383 (L): N 122.995 122.995 120.592 2.403 RESID 383 (L): HA 4.646 4.646 4.414 0.232 RESID 383 (L): CA 53.693 53.693 54.303 -0.610 RESID 383 (L): CB 40.472 40.472 41.438 -0.966 RESID 383 (L): H 7.922 7.922 8.664 -0.742 RESID 384 (P): HA 4.412 4.412 4.301 0.112 RESID 384 (P): C 179.424 179.424 178.539 0.885 RESID 384 (P): CA 66.970 66.970 65.204 1.766 RESID 384 (P): CB 32.528 32.528 31.739 0.789 RESID 385 (V): N 117.084 117.084 119.093 -2.009 RESID 385 (V): HA 3.764 3.764 3.742 0.022 RESID 385 (V): C 178.457 178.457 177.908 0.549 RESID 385 (V): CA 66.430 66.430 65.793 0.637 RESID 385 (V): CB 31.373 31.373 31.564 -0.191 RESID 385 (V): H 8.428 8.428 8.133 0.295 RESID 386 (N): N 119.648 119.648 118.130 1.518 RESID 386 (N): HA 4.633 4.633 4.669 -0.036 RESID 386 (N): C 176.591 176.591 177.592 -1.001 RESID 386 (N): CA 54.530 54.530 55.186 -0.656 RESID 386 (N): CB 37.895 37.895 38.217 -0.322 RESID 386 (N): H 7.325 7.325 7.870 -0.545 RESID 387 (E): N 125.658 125.658 120.296 5.362 RESID 387 (E): HA 3.854 3.854 4.130 -0.276 RESID 387 (E): C 177.917 177.917 178.289 -0.372 RESID 387 (E): CA 59.232 59.232 59.671 -0.439 RESID 387 (E): CB 29.608 29.608 29.373 0.235 RESID 387 (E): H 8.986 8.986 8.806 0.180 RESID 388 (K): N 116.892 116.892 120.231 -3.339 RESID 388 (K): HA 4.156 4.156 3.971 0.185 RESID 388 (K): C 178.772 178.772 178.362 0.410 RESID 388 (K): CA 59.415 59.415 59.788 -0.373 RESID 388 (K): CB 32.312 32.312 32.236 0.076 RESID 388 (K): H 7.490 7.490 7.675 -0.185 RESID 389 (K): N 118.355 118.355 119.430 -1.075 RESID 389 (K): HA 4.004 4.004 4.024 -0.020 RESID 389 (K): C 179.471 179.471 179.277 0.194 RESID 389 (K): CA 59.629 59.629 59.358 0.271 RESID 389 (K): CB 32.627 32.627 32.365 0.262 RESID 389 (K): H 7.202 7.202 7.411 -0.209 RESID 390 (L): N 120.598 120.598 119.456 1.142 RESID 390 (L): HA 3.529 3.529 3.451 0.078 RESID 390 (L): C 178.770 178.770 178.807 -0.037 RESID 390 (L): CA 57.752 57.752 57.213 0.539 RESID 390 (L): CB 41.326 41.326 41.279 0.047 RESID 390 (L): H 8.476 8.476 8.176 0.300 RESID 391 (N): N 118.795 118.795 118.443 0.352 RESID 391 (N): HA 4.760 4.760 4.479 0.281 RESID 391 (N): C 178.298 178.298 177.990 0.308 RESID 391 (N): CA 56.637 56.637 55.909 0.728 RESID 391 (N): CB 37.921 37.921 38.331 -0.410 RESID 391 (N): H 8.327 8.327 7.934 0.393 RESID 392 (L): N 118.602 118.602 119.852 -1.250 RESID 392 (L): HA 4.065 4.065 4.143 -0.078 RESID 392 (L): CA 57.821 57.821 57.626 0.195 RESID 392 (L): CB 41.588 41.588 41.708 -0.120 RESID 392 (L): H 7.827 7.827 8.473 -0.646 RESID 393 (A): N 122.947 122.947 121.855 1.092 RESID 393 (A): HA 4.077 4.077 4.122 -0.045 RESID 393 (A): C 178.807 178.807 179.180 -0.373 RESID 393 (A): CA 55.075 55.075 54.759 0.316 RESID 393 (A): CB 18.344 18.344 18.138 0.206 RESID 393 (A): H 8.175 8.175 7.787 0.388 RESID 394 (F): N 118.422 118.422 118.402 0.020 RESID 394 (F): HA 3.943 3.943 4.092 -0.149 RESID 394 (F): C 177.226 177.226 176.223 1.003 RESID 394 (F): CA 61.467 61.467 60.922 0.545 RESID 394 (F): CB 38.916 38.916 39.184 -0.268 RESID 394 (F): H 8.874 8.874 7.546 1.328 RESID 395 (R): N 112.973 112.973 115.618 -2.645 RESID 395 (R): HA 4.084 4.084 4.070 0.014 RESID 395 (R): C 176.872 176.872 177.317 -0.445 RESID 395 (R): CA 57.090 57.090 56.793 0.297 RESID 395 (R): CB 31.083 31.083 30.037 1.046 RESID 395 (R): H 7.380 7.380 7.855 -0.475 RESID 396 (S): N 112.074 112.074 113.666 -1.592 RESID 396 (S): HA 4.538 4.538 4.392 0.146 RESID 396 (S): C 173.255 173.255 173.873 -0.618 RESID 396 (S): CA 58.687 58.687 58.990 -0.303 RESID 396 (S): CB 64.967 64.967 64.033 0.934 RESID 396 (S): H 7.595 7.595 7.624 -0.029 RESID 397 (A): N 124.284 124.284 121.891 2.393 RESID 397 (A): HA 4.649 4.649 4.451 0.198 RESID 397 (A): C 177.289 177.289 175.873 1.416 RESID 397 (A): CA 50.968 50.968 50.770 0.198 RESID 397 (A): CB 21.302 21.302 20.823 0.479 RESID 397 (A): H 7.836 7.836 7.177 0.659 RESID 398 (R): N 121.621 121.621 119.776 1.845 RESID 398 (R): HA 3.941 3.941 4.018 -0.077 RESID 398 (R): C 176.848 176.848 175.255 1.593 RESID 398 (R): CA 58.279 58.279 58.514 -0.235 RESID 398 (R): CB 30.377 30.377 30.896 -0.519 RESID 398 (R): H 8.762 8.762 8.660 0.102 RESID 399 (S): N 109.404 109.404 109.088 0.316 RESID 399 (S): HA 4.589 4.589 4.635 -0.046 RESID 399 (S): C 171.564 171.564 172.097 -0.533 RESID 399 (S): CA 57.202 57.202 58.445 -1.243 RESID 399 (S): CB 66.275 66.275 66.701 -0.426 RESID 399 (S): H 7.012 7.012 7.759 -0.747 RESID 400 (V): N 126.207 126.207 121.648 4.559 RESID 400 (V): HA 4.497 4.497 4.910 -0.413 RESID 400 (V): C 173.507 173.507 174.409 -0.902 RESID 400 (V): CA 61.262 61.262 61.074 0.188 RESID 400 (V): CB 32.847 32.847 34.835 -1.988 RESID 400 (V): H 9.136 9.136 8.827 0.309 RESID 401 (I): N 128.834 128.834 126.031 2.803 RESID 401 (I): C 173.823 173.823 174.714 -0.891 RESID 401 (I): CA 57.194 57.194 58.610 -1.416 RESID 401 (I): CB 36.857 36.857 39.347 -2.490 RESID 401 (I): H 9.189 9.189 9.135 0.054 RESID 402 (L): N 126.903 126.903 127.761 -0.858 RESID 402 (L): HA 4.837 4.837 4.830 0.007 RESID 402 (L): CA 52.450 52.450 53.894 -1.444 RESID 402 (L): CB 42.632 42.632 42.173 0.459 RESID 402 (L): H 9.174 9.174 9.205 -0.031 RESID 403 (I): N 124.568 124.568 123.162 1.406 RESID 403 (I): HA 4.509 4.509 4.628 -0.119 RESID 403 (I): C 174.651 174.651 175.335 -0.684 RESID 403 (I): CA 60.833 60.833 60.442 0.391 RESID 403 (I): CB 38.998 38.998 38.797 0.201 RESID 403 (I): H 8.860 8.860 9.023 -0.163 RESID 404 (F): N 125.452 125.452 128.003 -2.551 RESID 404 (F): C 178.143 178.143 176.204 1.939 RESID 404 (F): CA 58.793 58.793 57.955 0.839 RESID 404 (F): CB 42.522 42.522 40.715 1.807 RESID 404 (F): H 8.640 8.640 9.383 -0.743 RESID 405 (S): N 114.931 114.931 115.254 -0.323 RESID 405 (S): HA 5.702 5.702 5.169 0.533 RESID 405 (S): C 174.559 174.559 172.676 1.883 RESID 405 (S): CA 56.143 56.143 57.657 -1.514 RESID 405 (S): CB 63.617 63.617 66.361 -2.744 RESID 405 (S): H 9.301 9.301 8.746 0.555 RESID 406 (V): N 131.645 131.645 121.655 9.990 RESID 406 (V): HA 3.967 3.967 4.783 -0.816 RESID 406 (V): C 177.547 177.547 176.600 0.947 RESID 406 (V): CA 62.888 62.888 60.612 2.276 RESID 406 (V): CB 31.933 31.933 33.575 -1.642 RESID 406 (V): H 9.535 9.535 8.007 1.528 RESID 407 (R): N 131.551 131.551 127.425 4.126 RESID 407 (R): HA 4.298 4.298 3.997 0.301 RESID 407 (R): C 175.157 175.157 177.774 -2.617 RESID 407 (R): CA 58.080 58.080 60.368 -2.288 RESID 407 (R): CB 31.978 31.978 30.416 1.562 RESID 407 (R): H 9.415 9.415 8.618 0.797 RESID 408 (E): N 119.693 119.693 116.535 3.158 RESID 408 (E): HA 4.151 4.151 4.256 -0.105 RESID 408 (E): C 176.444 176.444 177.065 -0.621 RESID 408 (E): CA 59.505 59.505 57.756 1.749 RESID 408 (E): CB 27.638 27.638 29.581 -1.943 RESID 408 (E): H 8.602 8.602 8.294 0.308 RESID 409 (S): N 113.912 113.912 114.528 -0.616 RESID 409 (S): HA 4.358 4.358 4.575 -0.217 RESID 409 (S): C 176.433 176.433 175.751 0.682 RESID 409 (S): CA 59.850 59.850 58.445 1.405 RESID 409 (S): CB 64.913 64.913 64.113 0.800 RESID 409 (S): H 8.158 8.158 7.486 0.672 RESID 410 (G): N 112.529 112.529 109.375 3.154 RESID 410 (G): C 172.734 172.734 173.637 -0.903 RESID 410 (G): CA 46.154 46.154 45.685 0.469 RESID 410 (G): H 9.218 9.218 8.378 0.840 RESID 411 (K): N 116.618 116.618 121.210 -4.592 RESID 411 (K): HA 4.114 4.114 4.406 -0.292 RESID 411 (K): C 174.117 174.117 176.490 -2.373 RESID 411 (K): CA 54.380 54.380 55.833 -1.453 RESID 411 (K): CB 38.631 38.631 34.138 4.493 RESID 411 (K): H 6.855 6.855 7.149 -0.294 RESID 412 (F): N 116.720 116.720 124.065 -7.345 RESID 412 (F): HA 5.437 5.437 5.020 0.417 RESID 412 (F): C 177.851 177.851 176.837 1.014 RESID 412 (F): CA 56.781 56.781 58.386 -1.605 RESID 412 (F): CB 42.335 42.335 39.068 3.267 RESID 412 (F): H 8.632 8.632 8.680 -0.048 RESID 413 (Q): N 120.952 120.952 122.558 -1.606 RESID 413 (Q): HA 4.470 4.470 4.659 -0.189 RESID 413 (Q): C 173.679 173.679 176.265 -2.586 RESID 413 (Q): CA 58.552 58.552 55.982 2.570 RESID 413 (Q): CB 28.877 28.877 30.179 -1.302 RESID 413 (Q): H 8.707 8.707 9.124 -0.417 RESID 414 (G): N 102.673 102.673 105.635 -2.962 RESID 414 (G): C 172.030 172.030 171.786 0.244 RESID 414 (G): CA 44.474 44.474 45.646 -1.172 RESID 414 (G): H 7.359 7.359 7.882 -0.523 RESID 415 (F): N 112.044 112.044 115.542 -3.498 RESID 415 (F): HA 5.826 5.826 5.805 0.021 RESID 415 (F): C 173.285 173.285 172.841 0.444 RESID 415 (F): CA 56.479 56.479 54.894 1.585 RESID 415 (F): CB 42.376 42.376 42.302 0.074 RESID 415 (F): H 9.036 9.036 7.631 1.405 RESID 416 (A): N 123.879 123.879 121.204 2.675 RESID 416 (A): HA 4.641 4.641 4.689 -0.048 RESID 416 (A): C 173.540 173.540 174.889 -1.349 RESID 416 (A): CA 50.050 50.050 50.757 -0.707 RESID 416 (A): CB 24.314 24.314 22.242 2.072 RESID 416 (A): H 9.242 9.242 8.998 0.244 RESID 417 (R): N 121.136 121.136 122.321 -1.185 RESID 417 (R): HA 5.186 5.186 4.997 0.189 RESID 417 (R): C 175.969 175.969 175.510 0.459 RESID 417 (R): CA 53.824 53.824 54.744 -0.920 RESID 417 (R): CB 33.132 33.132 32.551 0.581 RESID 417 (R): H 8.884 8.884 8.644 0.240 RESID 418 (L): N 128.327 128.327 127.396 0.931 RESID 418 (L): HA 4.303 4.303 4.225 0.078 RESID 418 (L): C 176.662 176.662 175.554 1.108 RESID 418 (L): CA 56.045 56.045 55.473 0.572 RESID 418 (L): CB 44.154 44.154 41.735 2.419 RESID 418 (L): H 8.977 8.977 8.612 0.365 RESID 419 (S): N 120.522 120.522 121.860 -1.338 RESID 419 (S): HA 4.985 4.985 4.535 0.450 RESID 419 (S): C 173.808 173.808 174.629 -0.821 RESID 419 (S): CA 57.791 57.791 59.587 -1.796 RESID 419 (S): CB 64.487 64.487 64.134 0.353 RESID 419 (S): H 9.082 9.082 8.751 0.331 RESID 420 (S): N 117.374 117.374 113.594 3.780 RESID 420 (S): HA 4.073 4.073 4.287 -0.214 RESID 420 (S): C 170.592 170.592 172.409 -1.817 RESID 420 (S): CA 57.619 57.619 56.717 0.902 RESID 420 (S): CB 67.048 67.048 64.158 2.890 RESID 420 (S): H 7.646 7.646 7.444 0.202 RESID 421 (E): N 113.100 113.100 119.998 -6.898 RESID 421 (E): HA 4.475 4.475 4.195 0.280 RESID 421 (E): C 178.184 178.184 176.932 1.252 RESID 421 (E): CA 55.489 55.489 55.904 -0.415 RESID 421 (E): CB 31.745 31.745 30.637 1.107 RESID 421 (E): H 7.531 7.531 8.203 -0.672 RESID 422 (S): N 120.216 120.216 116.074 4.142 RESID 422 (S): HA 3.321 3.321 4.672 -1.351 RESID 422 (S): C 174.399 174.399 174.619 -0.220 RESID 422 (S): CA 57.971 57.971 59.372 -1.401 RESID 422 (S): CB 61.833 61.833 63.879 -2.046 RESID 422 (S): H 9.304 9.304 8.469 0.835 RESID 423 (H): N 118.768 118.768 122.987 -4.219 RESID 423 (H): HA 4.825 4.825 4.790 0.035 RESID 423 (H): CA 55.067 55.067 55.716 -0.649 RESID 423 (H): CB 32.920 32.920 31.989 0.931 RESID 423 (H): H 8.196 8.196 8.656 -0.460 RESID 424 (H): CA 57.006 57.006 55.368 1.638 RESID 424 (H): CB 32.071 32.071 31.920 0.151 RESID 425 (G): N 109.164 109.164 109.349 -0.185 RESID 425 (G): CA 45.859 45.859 45.073 0.786 RESID 425 (G): H 8.445 8.445 7.863 0.582 RESID 426 (G): N 108.287 108.287 107.406 0.881 RESID 426 (G): CA 44.023 44.023 44.337 -0.314 RESID 426 (G): H 8.280 8.280 7.645 0.635 RESID 427 (S): N 117.704 117.704 116.658 1.046 RESID 427 (S): HA 4.524 4.524 4.582 -0.058 RESID 427 (S): CA 56.885 56.885 57.028 -0.143 RESID 427 (S): CB 62.560 62.560 63.420 -0.860 RESID 427 (S): H 8.323 8.323 8.133 0.190 RESID 428 (P): HA 4.176 4.176 4.467 -0.291 RESID 428 (P): CA 62.935 62.935 62.237 0.698 RESID 428 (P): CB 31.980 31.980 32.377 -0.397 RESID 429 (I): N 122.475 122.475 119.140 3.335 RESID 429 (I): HA 3.589 3.589 3.916 -0.327 RESID 429 (I): CA 58.257 58.257 60.369 -2.112 RESID 429 (I): CB 36.834 36.834 37.664 -0.830 RESID 429 (I): H 7.971 7.971 8.087 -0.116 RESID 430 (H): N 127.083 127.083 123.613 3.470 RESID 430 (H): HA 4.561 4.561 4.392 0.169 RESID 430 (H): C 174.520 174.520 174.366 0.154 RESID 430 (H): CA 54.317 54.317 55.040 -0.723 RESID 430 (H): CB 27.572 27.572 27.509 0.063 RESID 430 (H): H 8.331 8.331 8.523 -0.192 RESID 431 (W): N 121.510 121.510 122.546 -1.036 RESID 431 (W): HA 4.429 4.429 4.534 -0.105 RESID 431 (W): C 176.822 176.822 176.839 -0.017 RESID 431 (W): CA 56.409 56.409 56.533 -0.124 RESID 431 (W): CB 31.328 31.328 30.034 1.294 RESID 431 (W): H 7.281 7.281 7.578 -0.297 RESID 432 (V): N 125.558 125.558 123.869 1.689 RESID 432 (V): HA 3.986 3.986 4.155 -0.169 RESID 432 (V): C 176.994 176.994 175.231 1.763 RESID 432 (V): CA 63.019 63.019 62.215 0.804 RESID 432 (V): CB 31.058 31.058 31.660 -0.602 RESID 432 (V): H 10.111 10.111 8.565 1.546 RESID 433 (L): N 131.040 131.040 129.937 1.103 RESID 433 (L): HA 4.454 4.454 4.511 -0.057 RESID 433 (L): CA 52.182 52.182 53.000 -0.818 RESID 433 (L): CB 41.421 41.421 40.956 0.465 RESID 433 (L): H 8.648 8.648 8.231 0.417 RESID 434 (P): HA 4.465 4.465 4.504 -0.039 RESID 434 (P): C 175.318 175.318 176.625 -1.307 RESID 434 (P): CA 61.780 61.780 62.187 -0.407 RESID 434 (P): CB 32.495 32.495 32.180 0.315 RESID 435 (A): N 124.253 124.253 123.276 0.977 RESID 435 (A): HA 4.101 4.101 4.157 -0.056 RESID 435 (A): CA 53.801 53.801 53.539 0.262 RESID 435 (A): CB 17.937 17.937 18.799 -0.862 RESID 435 (A): H 8.430 8.430 8.494 -0.064 RESID 436 (G): N 110.835 110.835 110.867 -0.032 RESID 436 (G): C 173.989 173.989 174.722 -0.733 RESID 436 (G): CA 45.132 45.132 45.169 -0.037 RESID 436 (G): H 8.651 8.651 8.547 0.104 RESID 437 (M): N 120.075 120.075 119.655 0.420 RESID 437 (M): HA 4.631 4.631 4.706 -0.075 RESID 437 (M): C 174.776 174.776 174.598 0.178 RESID 437 (M): CA 55.293 55.293 55.669 -0.376 RESID 437 (M): CB 34.209 34.209 34.162 0.047 RESID 437 (M): H 7.912 7.912 7.620 0.292 RESID 438 (S): N 116.658 116.658 117.007 -0.349 RESID 438 (S): HA 4.639 4.639 4.626 0.013 RESID 438 (S): CA 56.132 56.132 57.242 -1.110 RESID 438 (S): CB 65.401 65.401 66.413 -1.012 RESID 438 (S): H 7.761 7.761 8.225 -0.464 RESID 439 (A): N 124.466 124.466 124.038 0.428 RESID 439 (A): HA 3.895 3.895 4.216 -0.321 RESID 439 (A): CA 54.959 54.959 54.185 0.774 RESID 439 (A): CB 17.885 17.885 18.754 -0.869 RESID 439 (A): H 8.866 8.866 8.822 0.044 RESID 440 (K): HA 4.090 4.090 4.115 -0.025 RESID 440 (K): C 178.368 178.368 177.567 0.801 RESID 440 (K): CA 57.505 57.505 58.142 -0.637 RESID 440 (K): CB 31.982 31.982 31.747 0.235 RESID 441 (M): N 118.750 118.750 115.747 3.003 RESID 441 (M): HA 4.027 4.027 4.324 -0.297 RESID 441 (M): C 174.546 174.546 176.540 -1.994 RESID 441 (M): CA 57.821 57.821 56.366 1.455 RESID 441 (M): CB 32.662 32.662 33.276 -0.614 RESID 441 (M): H 7.576 7.576 7.419 0.157 RESID 442 (L): N 115.410 115.410 116.044 -0.634 RESID 442 (L): HA 4.370 4.370 4.343 0.027 RESID 442 (L): C 176.962 176.962 177.961 -0.999 RESID 442 (L): CA 52.652 52.652 53.867 -1.214 RESID 442 (L): CB 41.981 41.981 43.214 -1.233 RESID 442 (L): H 6.724 6.724 7.293 -0.569 RESID 443 (G): N 105.176 105.176 103.589 1.587 RESID 443 (G): C 174.610 174.610 175.680 -1.070 RESID 443 (G): CA 46.079 46.079 45.278 0.801 RESID 443 (G): H 7.438 7.438 8.063 -0.625 RESID 444 (G): N 109.055 109.055 110.099 -1.044 RESID 444 (G): CA 44.137 44.137 44.079 0.058 RESID 444 (G): H 8.304 8.304 8.158 0.146 RESID 445 (V): N 125.230 125.230 123.400 1.830 RESID 445 (V): HA 4.364 4.364 4.020 0.344 RESID 445 (V): C 176.063 176.063 175.412 0.651 RESID 445 (V): CA 62.295 62.295 63.934 -1.639 RESID 445 (V): CB 33.835 33.835 32.064 1.771 RESID 445 (V): H 8.420 8.420 7.629 0.791 RESID 446 (F): N 128.288 128.288 125.043 3.245 RESID 446 (F): HA 4.186 4.186 5.111 -0.925 RESID 446 (F): C 175.552 175.552 174.985 0.567 RESID 446 (F): CA 57.493 57.493 54.302 3.191 RESID 446 (F): CB 40.854 40.854 41.687 -0.833 RESID 446 (F): H 9.746 9.746 8.515 1.231 RESID 447 (K): N 121.242 121.242 121.372 -0.130 RESID 447 (K): HA 4.824 4.824 4.548 0.276 RESID 447 (K): C 175.923 175.923 176.508 -0.585 RESID 447 (K): CA 55.854 55.854 55.894 -0.040 RESID 447 (K): CB 32.844 32.844 32.499 0.345 RESID 447 (K): H 7.908 7.908 9.051 -1.143 RESID 448 (I): N 115.630 115.630 117.819 -2.189 RESID 448 (I): HA 4.969 4.969 5.162 -0.193 RESID 448 (I): C 173.097 173.097 174.559 -1.462 RESID 448 (I): CA 58.813 58.813 58.936 -0.123 RESID 448 (I): CB 41.425 41.425 42.296 -0.871 RESID 448 (I): H 7.946 7.946 8.658 -0.712 RESID 449 (D): N 121.577 121.577 124.860 -3.283 RESID 449 (D): HA 4.996 4.996 5.031 -0.035 RESID 449 (D): C 176.268 176.268 174.972 1.296 RESID 449 (D): CA 51.643 51.643 52.829 -1.186 RESID 449 (D): CB 42.446 42.446 42.051 0.395 RESID 449 (D): H 8.754 8.754 8.766 -0.012 RESID 450 (W): N 125.397 125.397 124.859 0.538 RESID 450 (W): HA 3.676 3.676 4.515 -0.839 RESID 450 (W): CA 60.033 60.033 57.830 2.203 RESID 450 (W): CB 28.325 28.325 28.982 -0.656 RESID 450 (W): H 8.797 8.797 8.693 0.104 RESID 451 (I): N 124.531 124.531 124.887 -0.356 RESID 451 (I): HA 4.010 4.010 3.875 0.135 RESID 451 (I): C 175.318 175.318 176.000 -0.682 RESID 451 (I): CA 60.491 60.491 61.395 -0.904 RESID 451 (I): CB 37.701 37.701 37.411 0.290 RESID 451 (I): H 8.273 8.273 7.846 0.427 RESID 452 (C): N 117.664 117.664 116.160 1.504 RESID 452 (C): HA 4.628 4.628 4.548 0.080 RESID 452 (C): C 174.202 174.202 173.344 0.858 RESID 452 (C): CA 57.840 57.840 57.731 0.109 RESID 452 (C): CB 29.961 29.961 30.808 -0.847 RESID 452 (C): H 7.285 7.285 7.168 0.117 RESID 453 (R): N 128.982 128.982 123.224 5.758 RESID 453 (R): HA 4.416 4.416 4.261 0.155 RESID 453 (R): C 174.678 174.678 176.257 -1.579 RESID 453 (R): CA 55.640 55.640 55.627 0.013 RESID 453 (R): CB 30.220 30.220 29.913 0.307 RESID 453 (R): H 10.215 10.215 8.630 1.585 RESID 454 (R): N 120.916 120.916 120.669 0.247 RESID 454 (R): HA 4.356 4.356 4.373 -0.017 RESID 454 (R): C 173.386 173.386 175.428 -2.042 RESID 454 (R): CA 54.518 54.518 55.331 -0.813 RESID 454 (R): CB 31.606 31.606 30.789 0.817 RESID 454 (R): H 7.945 7.945 7.453 0.492 RESID 455 (E): N 112.822 112.822 120.951 -8.129 RESID 455 (E): HA 4.868 4.868 4.997 -0.129 RESID 455 (E): C 176.634 176.634 175.568 1.066 RESID 455 (E): CA 54.720 54.720 55.978 -1.258 RESID 455 (E): CB 32.356 32.356 31.112 1.244 RESID 455 (E): H 7.671 7.671 8.542 -0.871 RESID 456 (L): N 119.458 119.458 121.237 -1.779 RESID 456 (L): HA 4.853 4.853 4.909 -0.056 RESID 456 (L): CA 51.287 51.287 51.976 -0.689 RESID 456 (L): CB 46.628 46.628 44.844 1.784 RESID 456 (L): H 8.453 8.453 9.072 -0.619 RESID 457 (P): HA 4.530 4.530 4.441 0.089 RESID 457 (P): CA 62.479 62.479 62.127 0.352 RESID 457 (P): CB 32.473 32.473 32.216 0.257 RESID 458 (F): N 120.576 120.576 118.757 1.819 RESID 458 (F): CA 55.691 55.691 59.207 -3.516 RESID 458 (F): CB 36.917 36.917 37.885 -0.967 RESID 458 (F): H 8.320 8.320 8.184 0.136 RESID 459 (T): HA 4.079 4.079 4.139 -0.060 RESID 459 (T): C 177.026 177.026 176.393 0.633 RESID 459 (T): CA 64.501 64.501 64.925 -0.424 RESID 459 (T): CB 67.918 67.918 68.263 -0.345 RESID 460 (K): N 118.182 118.182 119.928 -1.746 RESID 460 (K): HA 4.454 4.454 4.308 0.146 RESID 460 (K): C 176.118 176.118 177.188 -1.070 RESID 460 (K): CA 56.535 56.535 57.726 -1.191 RESID 460 (K): CB 32.646 32.646 32.667 -0.021 RESID 460 (K): H 7.579 7.579 7.727 -0.148 RESID 461 (S): N 110.236 110.236 111.262 -1.026 RESID 461 (S): HA 4.188 4.188 4.659 -0.471 RESID 461 (S): C 175.657 175.657 175.490 0.167 RESID 461 (S): CA 57.480 57.480 57.452 0.028 RESID 461 (S): CB 65.325 65.325 62.601 2.724 RESID 461 (S): H 7.909 7.909 7.769 0.140 RESID 462 (A): N 125.683 125.683 126.140 -0.457 RESID 462 (A): HA 4.195 4.195 4.157 0.038 RESID 462 (A): C 176.529 176.529 178.099 -1.570 RESID 462 (A): CA 55.042 55.042 54.603 0.439 RESID 462 (A): CB 19.050 19.050 18.757 0.293 RESID 462 (A): H 7.239 7.239 7.485 -0.246 RESID 463 (H): N 113.243 113.243 113.122 0.121 RESID 463 (H): HA 4.528 4.528 4.515 0.013 RESID 463 (H): C 175.092 175.092 175.578 -0.486 RESID 463 (H): CA 56.056 56.056 56.257 -0.201 RESID 463 (H): CB 29.834 29.834 29.377 0.457 RESID 463 (H): H 8.861 8.861 8.485 0.376 RESID 464 (L): N 122.985 122.985 121.333 1.652 RESID 464 (L): HA 4.412 4.412 4.297 0.115 RESID 464 (L): C 175.610 175.610 175.840 -0.230 RESID 464 (L): CA 53.847 53.847 54.042 -0.195 RESID 464 (L): CB 42.179 42.179 42.831 -0.652 RESID 464 (L): H 7.357 7.357 7.311 0.046 RESID 465 (T): N 114.363 114.363 110.895 3.468 RESID 465 (T): HA 4.320 4.320 4.544 -0.224 RESID 465 (T): C 172.534 172.534 173.252 -0.718 RESID 465 (T): CA 58.703 58.703 60.465 -1.762 RESID 465 (T): CB 70.248 70.248 72.150 -1.901 RESID 465 (T): H 8.111 8.111 8.029 0.082 RESID 466 (N): N 116.730 116.730 120.098 -3.368 RESID 466 (N): HA 5.118 5.118 5.089 0.029 RESID 466 (N): CA 48.289 48.289 50.282 -1.993 RESID 466 (N): CB 40.163 40.163 38.796 1.367 RESID 466 (N): H 8.156 8.156 8.019 0.137 RESID 467 (P): HA 3.151 3.151 3.323 -0.172 RESID 467 (P): C 175.904 175.904 176.167 -0.263 RESID 467 (P): CA 63.989 63.989 63.589 0.400 RESID 467 (P): CB 32.526 32.526 31.875 0.651 RESID 468 (W): N 114.797 114.797 116.804 -2.007 RESID 468 (W): HA 5.066 5.066 4.534 0.532 RESID 468 (W): C 174.991 174.991 175.578 -0.587 RESID 468 (W): CA 54.548 54.548 56.218 -1.670 RESID 468 (W): CB 27.724 27.724 27.623 0.101 RESID 468 (W): H 7.018 7.018 7.897 -0.879 RESID 469 (N): N 119.414 119.414 116.606 2.808 RESID 469 (N): HA 5.193 5.193 4.815 0.378 RESID 469 (N): C 174.466 174.466 174.387 0.079 RESID 469 (N): CA 51.313 51.313 52.210 -0.897 RESID 469 (N): CB 37.523 37.523 40.359 -2.836 RESID 469 (N): H 7.746 7.746 7.235 0.511 RESID 470 (E): N 113.846 113.846 119.158 -5.312 RESID 470 (E): HA 3.829 3.829 4.251 -0.422 RESID 470 (E): C 174.775 174.775 176.566 -1.791 RESID 470 (E): CA 57.245 57.245 56.542 0.703 RESID 470 (E): CB 27.522 27.522 28.665 -1.143 RESID 470 (E): H 8.640 8.640 8.736 -0.096 RESID 471 (H): N 108.193 108.193 113.967 -5.774 RESID 471 (H): HA 3.229 3.229 4.264 -1.035 RESID 471 (H): C 174.348 174.348 174.237 0.111 RESID 471 (H): CA 58.844 58.844 57.743 1.101 RESID 471 (H): CB 27.130 27.130 27.279 -0.149 RESID 471 (H): H 7.338 7.338 7.685 -0.347 RESID 472 (K): N 118.919 118.919 118.907 0.012 RESID 472 (K): HA 4.452 4.452 4.496 -0.044 RESID 472 (K): CA 55.697 55.697 54.953 0.744 RESID 472 (K): CB 31.936 31.936 32.513 -0.577 RESID 472 (K): H 7.445 7.445 7.961 -0.516 RESID 473 (P): HA 4.478 4.478 4.405 0.073 RESID 473 (P): CA 63.510 63.510 63.424 0.086 RESID 473 (P): CB 32.465 32.465 32.146 0.319 RESID 474 (V): N 123.919 123.919 122.604 1.315 RESID 474 (V): HA 3.903 3.903 3.754 0.149 RESID 474 (V): C 172.270 172.270 176.592 -4.322 RESID 474 (V): CA 63.669 63.669 64.629 -0.960 RESID 474 (V): CB 32.444 32.444 32.343 0.101 RESID 474 (V): H 8.191 8.191 8.198 -0.007 RESID 475 (K): N 113.288 113.288 116.126 -2.838 RESID 475 (K): HA 3.473 3.473 4.014 -0.541 RESID 475 (K): C 175.108 175.108 176.638 -1.530 RESID 475 (K): CA 57.277 57.277 57.570 -0.293 RESID 475 (K): CB 28.773 28.773 32.131 -3.358 RESID 475 (K): H 7.177 7.177 7.960 -0.783 RESID 476 (I): N 121.770 121.770 120.175 1.595 RESID 476 (I): HA 3.707 3.707 3.982 -0.275 RESID 476 (I): C 175.026 175.026 176.043 -1.017 RESID 476 (I): CA 61.678 61.678 61.456 0.222 RESID 476 (I): CB 37.094 37.094 38.044 -0.950 RESID 476 (I): H 8.219 8.219 7.569 0.650 RESID 477 (G): N 113.319 113.319 107.312 6.007 RESID 477 (G): C 172.130 172.130 173.774 -1.644 RESID 477 (G): CA 45.654 45.654 44.336 1.318 RESID 477 (G): H 7.560 7.560 8.290 -0.730 RESID 478 (R): N 123.835 123.835 120.312 3.523 RESID 478 (R): HA 4.394 4.394 4.396 -0.002 RESID 478 (R): C 175.161 175.161 176.645 -1.484 RESID 478 (R): CA 54.102 54.102 55.133 -1.031 RESID 478 (R): CB 31.940 31.940 31.201 0.739 RESID 478 (R): H 8.633 8.633 8.485 0.148 RESID 479 (D): N 118.261 118.261 117.223 1.038 RESID 479 (D): HA 4.117 4.117 4.602 -0.485 RESID 479 (D): C 178.271 178.271 177.523 0.748 RESID 479 (D): CA 56.800 56.800 54.581 2.219 RESID 479 (D): CB 44.009 44.009 40.499 3.510 RESID 479 (D): H 9.024 9.024 8.396 0.628 RESID 480 (G): N 118.424 118.424 109.942 8.482 RESID 480 (G): C 173.823 173.823 174.725 -0.902 RESID 480 (G): CA 45.333 45.333 45.773 -0.440 RESID 480 (G): H 9.769 9.769 9.009 0.760 RESID 481 (Q): N 122.776 122.776 120.509 2.267 RESID 481 (Q): HA 3.951 3.951 4.371 -0.420 RESID 481 (Q): C 174.972 174.972 175.115 -0.143 RESID 481 (Q): CA 56.047 56.047 55.096 0.951 RESID 481 (Q): CB 29.422 29.422 29.840 -0.418 RESID 481 (Q): H 8.226 8.226 7.675 0.551 RESID 482 (E): N 130.376 130.376 126.242 4.134 RESID 482 (E): HA 4.449 4.449 4.092 0.357 RESID 482 (E): C 177.101 177.101 175.769 1.332 RESID 482 (E): CA 56.839 56.839 55.346 1.493 RESID 482 (E): H 9.098 9.098 8.589 0.509 RESID 483 (I): N 126.412 126.412 126.802 -0.390 RESID 483 (I): HA 3.918 3.918 4.127 -0.209 RESID 483 (I): C 173.089 173.089 174.796 -1.707 RESID 483 (I): CA 60.178 60.178 60.040 0.138 RESID 483 (I): CB 39.723 39.723 39.920 -0.197 RESID 483 (I): H 8.444 8.444 8.499 -0.055 RESID 484 (E): N 129.557 129.557 124.341 5.216 RESID 484 (E): HA 1.320 1.320 2.003 -0.683 RESID 484 (E): C 173.486 173.486 177.403 -3.917 RESID 484 (E): CA 57.090 57.090 55.499 1.591 RESID 484 (E): CB 29.351 29.351 30.535 -1.185 RESID 484 (E): H 6.121 6.121 8.231 -2.110 RESID 485 (L): N 123.598 123.598 125.941 -2.343 RESID 485 (L): HA 3.889 3.889 4.233 -0.344 RESID 485 (L): C 178.027 178.027 177.857 0.170 RESID 485 (L): CA 59.850 59.850 58.926 0.924 RESID 485 (L): CB 43.257 43.257 41.437 1.820 RESID 485 (L): H 5.797 5.797 8.156 -2.359 RESID 486 (E): N 123.325 123.325 117.524 5.801 RESID 486 (E): HA 3.879 3.879 4.020 -0.141 RESID 486 (E): C 178.236 178.236 178.798 -0.562 RESID 486 (E): CA 59.841 59.841 58.789 1.052 RESID 486 (E): CB 28.316 28.316 28.395 -0.079 RESID 486 (E): H 8.935 8.935 8.835 0.100 RESID 487 (C): N 121.625 121.625 119.227 2.398 RESID 487 (C): HA 3.757 3.757 4.064 -0.307 RESID 487 (C): C 175.782 175.782 176.786 -1.004 RESID 487 (C): CA 61.972 61.972 61.156 0.816 RESID 487 (C): CB 25.537 25.537 27.380 -1.843 RESID 487 (C): H 8.172 8.172 7.715 0.457 RESID 488 (G): N 105.717 105.717 105.888 -0.171 RESID 488 (G): C 174.061 174.061 174.439 -0.378 RESID 488 (G): CA 45.594 45.594 46.254 -0.660 RESID 488 (G): H 8.561 8.561 8.090 0.471 RESID 489 (T): N 118.467 118.467 118.035 0.432 RESID 489 (T): HA 3.298 3.298 3.796 -0.498 RESID 489 (T): C 175.097 175.097 176.256 -1.159 RESID 489 (T): CA 67.528 67.528 66.856 0.672 RESID 489 (T): CB 68.747 68.747 68.504 0.243 RESID 489 (T): H 7.586 7.586 6.868 0.718 RESID 490 (Q): N 117.225 117.225 119.630 -2.405 RESID 490 (Q): HA 3.647 3.647 3.968 -0.321 RESID 490 (Q): C 178.779 178.779 178.465 0.314 RESID 490 (Q): CA 58.612 58.612 58.590 0.022 RESID 490 (Q): CB 28.322 28.322 28.183 0.140 RESID 490 (Q): H 7.846 7.846 7.445 0.401 RESID 491 (L): N 120.185 120.185 118.995 1.190 RESID 491 (L): HA 3.643 3.643 3.789 -0.146 RESID 491 (L): C 178.354 178.354 178.843 -0.489 RESID 491 (L): CA 57.801 57.801 57.550 0.251 RESID 491 (L): CB 41.620 41.620 41.153 0.467 RESID 491 (L): H 8.188 8.188 7.248 0.940 RESID 492 (C): N 115.095 115.095 115.792 -0.697 RESID 492 (C): HA 3.681 3.681 3.808 -0.127 RESID 492 (C): C 177.797 177.797 176.703 1.094 RESID 492 (C): CA 64.202 64.202 62.675 1.527 RESID 492 (C): CB 27.535 27.535 26.955 0.580 RESID 492 (C): H 7.647 7.647 7.275 0.372 RESID 493 (L): N 117.907 117.907 116.869 1.038 RESID 493 (L): HA 4.119 4.119 4.282 -0.163 RESID 493 (L): C 177.479 177.479 177.747 -0.268 RESID 493 (L): CA 56.568 56.568 56.004 0.564 RESID 493 (L): CB 41.404 41.404 41.971 -0.567 RESID 493 (L): H 7.649 7.649 7.182 0.467 RESID 494 (L): N 118.457 118.457 115.367 3.090 RESID 494 (L): HA 4.210 4.210 4.483 -0.273 RESID 494 (L): C 178.155 178.155 177.067 1.088 RESID 494 (L): CA 55.649 55.649 54.576 1.073 RESID 494 (L): CB 43.837 43.837 42.185 1.652 RESID 494 (L): H 7.559 7.559 7.202 0.357 RESID 495 (F): N 117.017 117.017 120.777 -3.760 RESID 495 (F): HA 4.249 4.249 4.487 -0.238 RESID 495 (F): CA 58.019 58.019 57.463 0.556 RESID 495 (F): CB 38.803 38.803 38.981 -0.178 RESID 495 (F): H 7.297 7.297 7.578 -0.281 RESID 496 (P): HA 4.790 4.790 4.700 0.090 RESID 496 (P): CA 60.936 60.936 61.539 -0.603 RESID 496 (P): CB 30.646 30.646 31.421 -0.775 RESID 497 (P): HA 4.487 4.487 4.539 -0.052 RESID 497 (P): C 177.429 177.429 177.261 0.168 RESID 497 (P): CA 62.386 62.386 62.525 -0.139 RESID 497 (P): CB 32.199 32.199 32.640 -0.441 RESID 498 (D): N 122.191 122.191 119.962 2.229 RESID 498 (D): HA 4.560 4.560 4.466 0.094 RESID 498 (D): C 176.583 176.583 177.495 -0.912 RESID 498 (D): CA 55.116 55.116 54.580 0.536 RESID 498 (D): CB 42.236 42.236 39.895 2.341 RESID 498 (D): H 8.708 8.708 8.815 -0.107 RESID 499 (E): N 120.236 120.236 119.742 0.494 RESID 499 (E): HA 4.330 4.330 4.179 0.151 RESID 499 (E): C 176.304 176.304 178.133 -1.829 RESID 499 (E): CA 56.341 56.341 58.403 -2.062 RESID 499 (E): CB 30.082 30.082 28.748 1.334 RESID 499 (E): H 8.590 8.590 8.598 -0.008 RESID 500 (S): N 116.795 116.795 114.497 2.298 RESID 500 (S): HA 4.442 4.442 4.429 0.013 RESID 500 (S): C 174.292 174.292 175.420 -1.128 RESID 500 (S): CA 58.382 58.382 59.973 -1.591 RESID 500 (S): CB 63.744 63.744 62.898 0.846 RESID 500 (S): H 8.297 8.297 7.814 0.483 RESID 501 (I): N 121.975 121.975 121.317 0.658 RESID 501 (I): HA 4.231 4.231 3.864 0.367 RESID 501 (I): C 175.043 175.043 175.784 -0.741 RESID 501 (I): CA 60.977 60.977 63.021 -2.044 RESID 501 (I): CB 38.957 38.957 38.348 0.609 RESID 501 (I): H 8.053 8.053 7.662 0.391 N HA C CA CB H RESID 350 (K): ----- -0.267 ----- 1.683 -1.038 ----- RESID 351 (L): -2.438 -0.105 0.222 -0.400 -0.105 0.093 RESID 352 (K): -1.769 -0.168 0.365 0.600 0.247 0.301 RESID 353 (S): -1.510 0.036 0.350 -0.360 0.181 0.193 RESID 354 (V): 0.583 0.059 -0.481 -1.423 0.011 -0.161 RESID 355 (L): -2.167 -0.227 -0.804 -1.769 0.978 0.177 RESID 356 (Q): 3.879 -0.253 -1.172 -0.347 -0.445 -0.565 RESID 357 (D): 4.523 -0.514 -1.140 1.195 -3.067 1.292 RESID 358 (A): -3.781 0.144 1.300 -0.468 0.300 -0.978 RESID 359 (R): -2.004 -0.047 -0.696 -0.476 0.372 -0.424 RESID 360 (F): -1.035 -0.081 -0.268 -0.384 2.029 0.628 RESID 361 (F): -1.177 -0.387 -1.083 -0.031 -0.596 -0.349 RESID 362 (L): 0.434 -0.013 -0.825 -0.828 0.858 -0.146 RESID 363 (I): 1.515 0.095 0.691 -2.778 -0.871 -0.141 RESID 364 (K): -1.364 0.496 -2.398 -3.740 -2.795 0.649 RESID 365 (S): -8.742 -0.968 3.179 -3.770 0.505 -1.801 RESID 366 (N): 3.877 0.029 ----- 0.636 -0.632 1.077 RESID 367 (N): -3.532 0.215 ----- -0.206 0.141 0.424 RESID 368 (H): ----- -0.174 1.803 0.450 1.321 ----- RESID 369 (E): 4.141 -0.150 1.107 2.026 -0.235 1.202 RESID 370 (N): 0.414 0.324 0.738 -0.853 -1.150 0.964 RESID 371 (V): 0.883 0.231 -0.366 -0.159 -0.926 -0.681 RESID 372 (S): 1.252 -0.091 1.214 -0.111 -1.017 0.290 RESID 373 (L): 2.588 0.029 0.900 1.183 0.611 0.102 RESID 374 (A): 1.839 0.222 3.622 0.924 1.869 0.579 RESID 375 (K): 3.234 -0.557 -0.578 1.008 1.310 0.555 RESID 376 (A): 0.611 0.104 0.863 -0.004 0.727 0.128 RESID 377 (K): -2.687 0.072 0.077 0.249 1.168 0.922 RESID 378 (G): 0.964 ----- 1.483 1.911 ----- 0.087 RESID 379 (V): -2.685 0.256 0.277 -1.758 2.015 -0.604 RESID 380 (W): -5.829 0.363 0.057 0.178 0.970 0.101 RESID 381 (S): 4.518 ----- -2.848 1.758 3.317 -1.381 RESID 382 (T): 0.874 0.602 ----- -1.844 0.010 1.057 RESID 383 (L): 2.403 0.232 ----- -0.610 -0.966 -0.742 RESID 384 (P): ----- 0.112 0.885 1.766 0.789 ----- RESID 385 (V): -2.009 0.022 0.549 0.637 -0.191 0.295 RESID 386 (N): 1.518 -0.036 -1.001 -0.656 -0.322 -0.545 RESID 387 (E): 5.362 -0.276 -0.372 -0.439 0.235 0.180 RESID 388 (K): -3.339 0.185 0.410 -0.373 0.076 -0.185 RESID 389 (K): -1.075 -0.020 0.194 0.271 0.262 -0.209 RESID 390 (L): 1.142 0.078 -0.037 0.539 0.047 0.300 RESID 391 (N): 0.352 0.281 0.308 0.728 -0.410 0.393 RESID 392 (L): -1.250 -0.078 ----- 0.195 -0.120 -0.646 RESID 393 (A): 1.092 -0.045 -0.373 0.316 0.206 0.388 RESID 394 (F): 0.020 -0.149 1.003 0.545 -0.268 1.328 RESID 395 (R): -2.645 0.014 -0.445 0.297 1.046 -0.475 RESID 396 (S): -1.592 0.146 -0.618 -0.303 0.934 -0.029 RESID 397 (A): 2.393 0.198 1.416 0.198 0.479 0.659 RESID 398 (R): 1.845 -0.077 1.593 -0.235 -0.519 0.102 RESID 399 (S): 0.316 -0.046 -0.533 -1.243 -0.426 -0.747 RESID 400 (V): 4.559 -0.413 -0.902 0.188 -1.988 0.309 RESID 401 (I): 2.803 ----- -0.891 -1.416 -2.490 0.054 RESID 402 (L): -0.858 0.007 ----- -1.444 0.459 -0.031 RESID 403 (I): 1.406 -0.119 -0.684 0.391 0.201 -0.163 RESID 404 (F): -2.551 ----- 1.939 0.839 1.807 -0.743 RESID 405 (S): -0.323 0.533 1.883 -1.514 -2.744 0.555 RESID 406 (V): 9.990 -0.816 0.947 2.276 -1.642 1.528 RESID 407 (R): 4.126 0.301 -2.617 -2.288 1.562 0.797 RESID 408 (E): 3.158 -0.105 -0.621 1.749 -1.943 0.308 RESID 409 (S): -0.616 -0.217 0.682 1.405 0.800 0.672 RESID 410 (G): 3.154 ----- -0.903 0.469 ----- 0.840 RESID 411 (K): -4.592 -0.292 -2.373 -1.453 4.493 -0.294 RESID 412 (F): -7.345 0.417 1.014 -1.605 3.267 -0.048 RESID 413 (Q): -1.606 -0.189 -2.586 2.570 -1.302 -0.417 RESID 414 (G): -2.962 ----- 0.244 -1.172 ----- -0.523 RESID 415 (F): -3.498 0.021 0.444 1.585 0.074 1.405 RESID 416 (A): 2.675 -0.048 -1.349 -0.707 2.072 0.244 RESID 417 (R): -1.185 0.189 0.459 -0.920 0.581 0.240 RESID 418 (L): 0.931 0.078 1.108 0.572 2.419 0.365 RESID 419 (S): -1.338 0.450 -0.821 -1.796 0.353 0.331 RESID 420 (S): 3.780 -0.214 -1.817 0.902 2.890 0.202 RESID 421 (E): -6.898 0.280 1.252 -0.415 1.107 -0.672 RESID 422 (S): 4.142 -1.351 -0.220 -1.401 -2.046 0.835 RESID 423 (H): -4.219 0.035 ----- -0.649 0.931 -0.460 RESID 424 (H): ----- ----- ----- 1.638 0.151 ----- RESID 425 (G): -0.185 ----- ----- 0.786 ----- 0.582 RESID 426 (G): 0.881 ----- ----- -0.314 ----- 0.635 RESID 427 (S): 1.046 -0.058 ----- -0.143 -0.860 0.190 RESID 428 (P): ----- -0.291 ----- 0.698 -0.397 ----- RESID 429 (I): 3.335 -0.327 ----- -2.112 -0.830 -0.116 RESID 430 (H): 3.470 0.169 0.154 -0.723 0.063 -0.192 RESID 431 (W): -1.036 -0.105 -0.017 -0.124 1.294 -0.297 RESID 432 (V): 1.689 -0.169 1.763 0.804 -0.602 1.546 RESID 433 (L): 1.103 -0.057 ----- -0.818 0.465 0.417 RESID 434 (P): ----- -0.039 -1.307 -0.407 0.315 ----- RESID 435 (A): 0.977 -0.056 ----- 0.262 -0.862 -0.064 RESID 436 (G): -0.032 ----- -0.733 -0.037 ----- 0.104 RESID 437 (M): 0.420 -0.075 0.178 -0.376 0.047 0.292 RESID 438 (S): -0.349 0.013 ----- -1.110 -1.012 -0.464 RESID 439 (A): 0.428 -0.321 ----- 0.774 -0.869 0.044 RESID 440 (K): ----- -0.025 0.801 -0.637 0.235 ----- RESID 441 (M): 3.003 -0.297 -1.994 1.455 -0.614 0.157 RESID 442 (L): -0.634 0.027 -0.999 -1.214 -1.233 -0.569 RESID 443 (G): 1.587 ----- -1.070 0.801 ----- -0.625 RESID 444 (G): -1.044 ----- ----- 0.058 ----- 0.146 RESID 445 (V): 1.830 0.344 0.651 -1.639 1.771 0.791 RESID 446 (F): 3.245 -0.925 0.567 3.191 -0.833 1.231 RESID 447 (K): -0.130 0.276 -0.585 -0.040 0.345 -1.143 RESID 448 (I): -2.189 -0.193 -1.462 -0.123 -0.871 -0.712 RESID 449 (D): -3.283 -0.035 1.296 -1.186 0.395 -0.012 RESID 450 (W): 0.538 -0.839 ----- 2.203 -0.656 0.104 RESID 451 (I): -0.356 0.135 -0.682 -0.904 0.290 0.427 RESID 452 (C): 1.504 0.080 0.858 0.109 -0.847 0.117 RESID 453 (R): 5.758 0.155 -1.579 0.013 0.307 1.585 RESID 454 (R): 0.247 -0.017 -2.042 -0.813 0.817 0.492 RESID 455 (E): -8.129 -0.129 1.066 -1.258 1.244 -0.871 RESID 456 (L): -1.779 -0.056 ----- -0.689 1.784 -0.619 RESID 457 (P): ----- 0.089 ----- 0.352 0.257 ----- RESID 458 (F): 1.819 ----- ----- -3.516 -0.967 0.136 RESID 459 (T): ----- -0.060 0.633 -0.424 -0.345 ----- RESID 460 (K): -1.746 0.146 -1.070 -1.191 -0.021 -0.148 RESID 461 (S): -1.026 -0.471 0.167 0.028 2.724 0.140 RESID 462 (A): -0.457 0.038 -1.570 0.439 0.293 -0.246 RESID 463 (H): 0.121 0.013 -0.486 -0.201 0.457 0.376 RESID 464 (L): 1.652 0.115 -0.230 -0.195 -0.652 0.046 RESID 465 (T): 3.468 -0.224 -0.718 -1.762 -1.901 0.082 RESID 466 (N): -3.368 0.029 ----- -1.993 1.367 0.137 RESID 467 (P): ----- -0.172 -0.263 0.400 0.651 ----- RESID 468 (W): -2.007 0.532 -0.587 -1.670 0.101 -0.879 RESID 469 (N): 2.808 0.378 0.079 -0.897 -2.836 0.511 RESID 470 (E): -5.312 -0.422 -1.791 0.703 -1.143 -0.096 RESID 471 (H): -5.774 -1.035 0.111 1.101 -0.149 -0.347 RESID 472 (K): 0.012 -0.044 ----- 0.744 -0.577 -0.516 RESID 473 (P): ----- 0.073 ----- 0.086 0.319 ----- RESID 474 (V): 1.315 0.149 -4.322 -0.960 0.101 -0.007 RESID 475 (K): -2.838 -0.541 -1.530 -0.293 -3.358 -0.783 RESID 476 (I): 1.595 -0.275 -1.017 0.222 -0.950 0.650 RESID 477 (G): 6.007 ----- -1.644 1.318 ----- -0.730 RESID 478 (R): 3.523 -0.002 -1.484 -1.031 0.739 0.148 RESID 479 (D): 1.038 -0.485 0.748 2.219 3.510 0.628 RESID 480 (G): 8.482 ----- -0.902 -0.440 ----- 0.760 RESID 481 (Q): 2.267 -0.420 -0.143 0.951 -0.418 0.551 RESID 482 (E): 4.134 0.357 1.332 1.493 ----- 0.509 RESID 483 (I): -0.390 -0.209 -1.707 0.138 -0.197 -0.055 RESID 484 (E): 5.216 -0.683 -3.917 1.591 -1.185 -2.110 RESID 485 (L): -2.343 -0.344 0.170 0.924 1.820 -2.359 RESID 486 (E): 5.801 -0.141 -0.562 1.052 -0.079 0.100 RESID 487 (C): 2.398 -0.307 -1.004 0.816 -1.843 0.457 RESID 488 (G): -0.171 ----- -0.378 -0.660 ----- 0.471 RESID 489 (T): 0.432 -0.498 -1.159 0.672 0.243 0.718 RESID 490 (Q): -2.405 -0.321 0.314 0.022 0.140 0.401 RESID 491 (L): 1.190 -0.146 -0.489 0.251 0.467 0.940 RESID 492 (C): -0.697 -0.127 1.094 1.527 0.580 0.372 RESID 493 (L): 1.038 -0.163 -0.268 0.564 -0.567 0.467 RESID 494 (L): 3.090 -0.273 1.088 1.073 1.652 0.357 RESID 495 (F): -3.760 -0.238 ----- 0.556 -0.178 -0.281 RESID 496 (P): ----- 0.090 ----- -0.603 -0.775 ----- RESID 497 (P): ----- -0.052 0.168 -0.139 -0.441 ----- RESID 498 (D): 2.229 0.094 -0.912 0.536 2.341 -0.107 RESID 499 (E): 0.494 0.151 -1.829 -2.062 1.334 -0.008 RESID 500 (S): 2.298 0.013 -1.128 -1.591 0.846 0.483 RESID 501 (I): 0.658 0.367 -0.741 -2.044 0.609 0.391 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 139 Average Difference: -0.326 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 157 Average Difference: 0.079 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 124 Average Difference: 0.228 +/- 1.258 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 153 Average Difference: 0.097 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 141 Average Difference: -0.126 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 139 Average Difference: -0.096 +/- 0.661 ppm