For BMRB entry 18388: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 125.540 -6.629 RESID 2 (A): HA 4.038 4.038 4.727 -0.689 RESID 2 (A): C 173.886 173.886 177.570 -3.684 RESID 2 (A): CA 48.021 48.021 51.971 -3.950 RESID 2 (A): CB 19.688 19.688 20.231 -0.543 RESID 2 (A): H 9.493 9.493 8.483 1.010 RESID 5 (V): N 119.415 119.415 120.409 -0.994 RESID 5 (V): HA 4.069 4.069 3.861 0.208 RESID 5 (V): C 173.798 173.798 176.890 -3.092 RESID 5 (V): CA 59.682 59.682 63.286 -3.604 RESID 5 (V): CB 29.997 29.997 31.924 -1.927 RESID 5 (V): H 7.656 7.656 8.281 -0.625 RESID 6 (G): N 112.487 112.487 113.091 -0.604 RESID 6 (G): C 170.516 170.516 174.481 -3.965 RESID 6 (G): CA 43.067 43.067 44.933 -1.866 RESID 6 (G): H 8.680 8.680 8.597 0.083 RESID 7 (E): N 117.326 117.326 120.930 -3.604 RESID 7 (E): HA 5.244 5.244 4.330 0.914 RESID 7 (E): C 172.529 172.529 176.230 -3.701 RESID 7 (E): CA 52.023 52.023 57.263 -5.239 RESID 7 (E): CB 31.125 31.125 30.011 1.114 RESID 7 (E): H 7.947 7.947 7.837 0.110 RESID 8 (K): N 122.590 122.590 128.283 -5.693 RESID 8 (K): HA 4.168 4.168 4.663 -0.495 RESID 8 (K): C 171.730 171.730 175.546 -3.816 RESID 8 (K): CA 52.385 52.385 54.724 -2.338 RESID 8 (K): CB 32.800 32.800 34.467 -1.667 RESID 8 (K): H 8.231 8.231 8.658 -0.427 RESID 9 (M): N 128.561 128.561 123.333 5.228 RESID 9 (M): HA 4.307 4.307 4.308 -0.001 RESID 9 (M): C 172.803 172.803 175.388 -2.585 RESID 9 (M): CA 52.889 52.889 56.444 -3.555 RESID 9 (M): CB 27.937 27.937 32.517 -4.580 RESID 9 (M): H 8.911 8.911 8.828 0.083 RESID 10 (L): N 129.819 129.819 123.733 6.086 RESID 10 (L): HA 4.529 4.529 4.559 -0.030 RESID 10 (L): C 174.825 174.825 177.278 -2.453 RESID 10 (L): CA 53.397 53.397 55.154 -1.757 RESID 10 (L): CB 40.054 40.054 43.007 -2.953 RESID 10 (L): H 9.648 9.648 8.802 0.846 RESID 11 (D): N 115.392 115.392 117.345 -1.953 RESID 11 (D): HA 4.544 4.544 4.723 -0.179 RESID 11 (D): C 170.600 170.600 173.934 -3.334 RESID 11 (D): CA 53.030 53.030 53.163 -0.133 RESID 11 (D): CB 39.845 39.845 43.795 -3.950 RESID 11 (D): H 7.998 7.998 7.907 0.091 RESID 12 (D): N 124.013 124.013 121.312 2.701 RESID 12 (D): HA 4.660 4.660 4.808 -0.148 RESID 12 (D): C 174.882 174.882 175.968 -1.086 RESID 12 (D): CA 50.115 50.115 53.082 -2.967 RESID 12 (D): CB 37.821 37.821 42.098 -4.277 RESID 12 (D): H 7.883 7.883 8.430 -0.547 RESID 13 (F): N 117.201 117.201 116.507 0.694 RESID 13 (F): HA 4.053 4.053 4.178 -0.125 RESID 13 (F): C 171.859 171.859 175.466 -3.607 RESID 13 (F): CA 58.666 58.666 58.957 -0.291 RESID 13 (F): CB 31.854 31.854 36.347 -4.493 RESID 13 (F): H 9.163 9.163 8.516 0.647 RESID 14 (E): N 112.860 112.860 117.321 -4.461 RESID 14 (E): HA 4.851 4.851 4.251 0.600 RESID 14 (E): C 175.090 175.090 177.587 -2.497 RESID 14 (E): CA 51.695 51.695 57.360 -5.665 RESID 14 (E): CB 24.660 24.660 29.974 -5.314 RESID 14 (E): H 7.999 7.999 8.472 -0.473 RESID 15 (G): N 110.114 110.114 108.190 1.924 RESID 15 (G): C 171.456 171.456 173.857 -2.401 RESID 15 (G): CA 41.552 41.552 44.337 -2.785 RESID 15 (G): H 7.933 7.933 7.860 0.073 RESID 16 (V): N 121.850 121.850 119.894 1.956 RESID 16 (V): HA 4.038 4.038 4.108 -0.070 RESID 16 (V): C 172.975 172.975 176.641 -3.666 RESID 16 (V): CA 59.093 59.093 62.288 -3.195 RESID 16 (V): CB 29.945 29.945 32.562 -2.618 RESID 16 (V): H 8.122 8.122 8.154 -0.032 RESID 17 (L): N 124.314 124.314 126.057 -1.743 RESID 17 (L): HA 4.663 4.663 4.454 0.209 RESID 17 (L): C 174.567 174.567 176.808 -2.241 RESID 17 (L): CA 52.524 52.524 56.006 -3.482 RESID 17 (L): CB 38.660 38.660 42.857 -4.197 RESID 17 (L): H 8.406 8.406 8.496 -0.090 RESID 18 (N): N 127.412 127.412 121.084 6.328 RESID 18 (N): HA 4.871 4.871 4.808 0.063 RESID 18 (N): C 171.344 171.344 173.910 -2.566 RESID 18 (N): CA 50.842 50.842 52.888 -2.046 RESID 18 (N): CB 36.763 36.763 39.157 -2.394 RESID 18 (N): H 9.816 9.816 9.067 0.749 RESID 19 (W): N 119.781 119.781 119.806 -0.025 RESID 19 (W): HA 4.839 4.839 5.254 -0.415 RESID 19 (W): C 174.849 174.849 177.016 -2.167 RESID 19 (W): CA 55.103 55.103 56.126 -1.023 RESID 19 (W): CB 27.089 27.089 31.602 -4.513 RESID 19 (W): H 6.885 6.885 7.915 -1.030 RESID 20 (G): N 113.314 113.314 111.209 2.105 RESID 20 (G): C 171.151 171.151 173.907 -2.756 RESID 20 (G): CA 40.888 40.888 44.479 -3.591 RESID 20 (G): H 9.462 9.462 8.972 0.490 RESID 21 (S): N 115.038 115.038 121.478 -6.440 RESID 21 (S): HA 5.475 5.475 4.858 0.617 RESID 21 (S): C 170.160 170.160 174.014 -3.854 RESID 21 (S): CA 55.822 55.822 58.636 -2.814 RESID 21 (S): CB 63.809 63.809 64.462 -0.653 RESID 21 (S): H 8.859 8.859 8.284 0.575 RESID 22 (Y): N 118.021 118.021 120.084 -2.063 RESID 22 (Y): HA 5.101 5.101 4.999 0.102 RESID 22 (Y): C 170.458 170.458 173.498 -3.040 RESID 22 (Y): CA 53.421 53.421 56.243 -2.822 RESID 22 (Y): CB 37.562 37.562 40.870 -3.308 RESID 22 (Y): H 8.649 8.649 8.694 -0.045 RESID 23 (S): N 109.482 109.482 115.900 -6.418 RESID 23 (S): HA 4.678 4.678 5.147 -0.469 RESID 23 (S): C 169.706 169.706 172.514 -2.808 RESID 23 (S): CA 55.522 55.522 56.871 -1.349 RESID 23 (S): CB 62.032 62.032 66.806 -4.774 RESID 23 (S): H 8.313 8.313 8.429 -0.116 RESID 24 (G): N 103.259 103.259 106.578 -3.319 RESID 24 (G): C 170.001 170.001 173.086 -3.085 RESID 24 (G): CA 42.577 42.577 45.381 -2.804 RESID 24 (G): H 7.126 7.126 7.360 -0.234 RESID 25 (E): N 116.189 116.189 118.282 -2.093 RESID 25 (E): HA 3.900 3.900 3.938 -0.038 RESID 25 (E): C 173.537 173.537 176.967 -3.430 RESID 25 (E): CA 53.365 53.365 56.937 -3.571 RESID 25 (E): CB 24.862 24.862 27.815 -2.953 RESID 25 (E): H 8.893 8.893 8.940 -0.047 RESID 26 (G): N 106.643 106.643 102.488 4.155 RESID 26 (G): C 171.415 171.415 173.585 -2.170 RESID 26 (G): CA 42.936 42.936 44.887 -1.951 RESID 26 (G): H 8.354 8.354 8.402 -0.048 RESID 27 (A): N 123.381 123.381 123.339 0.042 RESID 27 (A): HA 4.460 4.460 4.557 -0.097 RESID 27 (A): C 174.027 174.027 175.346 -1.319 RESID 27 (A): CA 49.327 49.327 51.759 -2.432 RESID 27 (A): CB 17.239 17.239 21.120 -3.881 RESID 27 (A): H 6.985 6.985 7.557 -0.572 RESID 28 (K): N 117.403 117.403 119.108 -1.705 RESID 28 (K): HA 4.670 4.670 4.791 -0.121 RESID 28 (K): C 171.111 171.111 174.567 -3.456 RESID 28 (K): CA 52.179 52.179 54.943 -2.764 RESID 28 (K): CB 34.430 34.430 37.167 -2.737 RESID 28 (K): H 8.514 8.514 8.540 -0.026 RESID 29 (V): N 117.856 117.856 122.882 -5.026 RESID 29 (V): HA 5.059 5.059 5.226 -0.167 RESID 29 (V): C 169.490 169.490 174.549 -5.059 RESID 29 (V): CA 56.865 56.865 58.622 -1.757 RESID 29 (V): CB 31.220 31.220 35.127 -3.907 RESID 29 (V): H 8.222 8.222 8.089 0.133 RESID 30 (S): N 120.606 120.606 122.154 -1.548 RESID 30 (S): HA 4.782 4.782 4.853 -0.071 RESID 30 (S): C 170.056 170.056 171.937 -1.881 RESID 30 (S): CA 54.210 54.210 57.907 -3.697 RESID 30 (S): CB 62.973 62.973 66.276 -3.303 RESID 30 (S): H 8.616 8.616 8.555 0.061 RESID 31 (T): N 112.519 112.519 117.650 -5.131 RESID 31 (T): HA 5.458 5.458 4.991 0.467 RESID 31 (T): C 171.658 171.658 173.376 -1.718 RESID 31 (T): CA 55.997 55.997 60.713 -4.716 RESID 31 (T): CB 69.505 69.505 71.030 -1.525 RESID 31 (T): H 8.289 8.289 8.196 0.093 RESID 32 (K): N 119.281 119.281 124.096 -4.815 RESID 32 (K): HA 4.516 4.516 4.572 -0.056 RESID 32 (K): C 171.474 171.474 174.294 -2.820 RESID 32 (K): CA 52.702 52.702 54.461 -1.759 RESID 32 (K): CB 33.801 33.801 34.990 -1.189 RESID 32 (K): H 8.338 8.338 8.928 -0.590 RESID 33 (I): N 124.191 124.191 122.088 2.103 RESID 33 (I): HA 4.784 4.784 4.482 0.302 RESID 33 (I): C 173.484 173.484 176.433 -2.949 RESID 33 (I): CA 57.117 57.117 60.926 -3.809 RESID 33 (I): CB 33.215 33.215 37.149 -3.934 RESID 33 (I): H 8.600 8.600 8.427 0.173 RESID 34 (V): N 121.673 121.673 123.014 -1.341 RESID 34 (V): HA 4.634 4.634 4.630 0.004 RESID 34 (V): C 172.431 172.431 175.036 -2.605 RESID 34 (V): CA 56.386 56.386 59.071 -2.685 RESID 34 (V): CB 33.771 33.771 34.888 -1.117 RESID 34 (V): H 8.290 8.290 8.827 -0.537 RESID 35 (S): N 115.567 115.567 116.811 -1.244 RESID 35 (S): HA 4.383 4.383 4.790 -0.407 RESID 35 (S): C 171.802 171.802 175.278 -3.476 RESID 35 (S): CA 58.272 58.272 59.587 -1.315 RESID 35 (S): CB 60.316 60.316 63.481 -3.165 RESID 35 (S): H 8.211 8.211 8.442 -0.231 RESID 36 (G): N 113.901 113.901 110.771 3.130 RESID 36 (G): C 170.141 170.141 173.217 -3.076 RESID 36 (G): CA 40.427 40.427 43.324 -2.897 RESID 36 (G): H 9.139 9.139 7.959 1.180 RESID 37 (K): N 129.295 129.295 118.824 10.471 RESID 37 (K): HA 3.157 3.157 3.727 -0.570 RESID 37 (K): C 174.767 174.767 176.614 -1.847 RESID 37 (K): CA 55.258 55.258 57.586 -2.328 RESID 37 (K): CB 29.133 29.133 31.926 -2.793 RESID 37 (K): H 8.397 8.397 8.207 0.190 RESID 38 (T): N 109.702 109.702 111.553 -1.851 RESID 38 (T): HA 4.187 4.187 4.434 -0.247 RESID 38 (T): C 171.554 171.554 174.350 -2.796 RESID 38 (T): CA 56.978 56.978 60.991 -4.013 RESID 38 (T): CB 67.587 67.587 70.625 -3.038 RESID 38 (T): H 7.329 7.329 8.027 -0.698 RESID 39 (G): C 172.157 172.157 174.227 -2.070 RESID 39 (G): CA 43.730 43.730 46.303 -2.573 RESID 40 (N): N 129.447 129.447 123.154 6.293 RESID 40 (N): HA 5.328 5.328 5.364 -0.036 RESID 40 (N): C 173.472 173.472 174.908 -1.436 RESID 40 (N): CA 50.075 50.075 53.443 -3.368 RESID 40 (N): CB 37.921 37.921 41.228 -3.307 RESID 40 (N): H 10.806 10.806 8.855 1.951 RESID 41 (G): N 111.071 111.071 106.403 4.668 RESID 41 (G): C 166.402 166.402 171.928 -5.526 RESID 41 (G): CA 41.543 41.543 44.310 -2.767 RESID 41 (G): H 9.527 9.527 8.800 0.727 RESID 42 (M): N 118.852 118.852 119.159 -0.307 RESID 42 (M): HA 4.664 4.664 4.870 -0.206 RESID 42 (M): C 170.893 170.893 173.400 -2.507 RESID 42 (M): CA 51.269 51.269 53.156 -1.887 RESID 42 (M): CB 33.077 33.077 35.948 -2.871 RESID 42 (M): H 7.365 7.365 8.079 -0.714 RESID 43 (E): N 128.010 128.010 126.197 1.813 RESID 43 (E): HA 4.660 4.660 5.068 -0.408 RESID 43 (E): C 172.450 172.450 173.974 -1.524 RESID 43 (E): CA 51.351 51.351 54.217 -2.866 RESID 43 (E): CB 30.098 30.098 33.709 -3.611 RESID 43 (E): H 9.209 9.209 8.795 0.414 RESID 44 (V): N 131.323 131.323 125.117 6.206 RESID 44 (V): HA 4.158 4.158 4.529 -0.371 RESID 44 (V): C 171.459 171.459 172.917 -1.458 RESID 44 (V): CA 58.082 58.082 59.144 -1.062 RESID 44 (V): CB 28.634 28.634 34.885 -6.251 RESID 44 (V): H 8.875 8.875 8.542 0.333 RESID 45 (S): N 120.580 120.580 119.227 1.353 RESID 45 (S): HA 4.765 4.765 4.772 -0.007 RESID 45 (S): C 170.275 170.275 172.151 -1.876 RESID 45 (S): CA 53.422 53.422 56.817 -3.395 RESID 45 (S): CB 61.255 61.255 64.957 -3.702 RESID 45 (S): H 8.367 8.367 8.222 0.145 RESID 46 (Y): N 123.307 123.307 124.317 -1.010 RESID 46 (Y): HA 5.102 5.102 4.996 0.106 RESID 46 (Y): C 171.426 171.426 174.946 -3.520 RESID 46 (Y): CA 52.054 52.054 56.010 -3.956 RESID 46 (Y): CB 37.217 37.217 42.118 -4.901 RESID 46 (Y): H 8.334 8.334 9.088 -0.754 RESID 47 (T): N 118.464 118.464 118.906 -0.442 RESID 47 (T): HA 4.588 4.588 4.707 -0.119 RESID 47 (T): C 171.383 171.383 173.848 -2.465 RESID 47 (T): CA 57.858 57.858 61.418 -3.560 RESID 47 (T): CB 68.591 68.591 71.219 -2.628 RESID 47 (T): H 8.787 8.787 8.819 -0.032 RESID 48 (G): N 112.382 112.382 113.756 -1.374 RESID 48 (G): C 170.390 170.390 173.123 -2.733 RESID 48 (G): CA 42.053 42.053 43.853 -1.800 RESID 48 (G): H 7.539 7.539 8.125 -0.586 RESID 49 (T): N 106.661 106.661 112.298 -5.637 RESID 49 (T): HA 4.706 4.706 4.468 0.238 RESID 49 (T): C 172.345 172.345 175.360 -3.015 RESID 49 (T): CA 57.111 57.111 60.279 -3.168 RESID 49 (T): CB 69.501 69.501 71.209 -1.708 RESID 49 (T): H 7.897 7.897 7.988 -0.091 RESID 50 (T): N 118.387 118.387 115.717 2.670 RESID 50 (T): HA 3.909 3.909 4.183 -0.274 RESID 50 (T): C 172.491 172.491 174.909 -2.418 RESID 50 (T): CA 64.451 64.451 64.859 -0.408 RESID 50 (T): CB 66.225 66.225 68.958 -2.733 RESID 50 (T): H 8.739 8.739 8.649 0.090 RESID 51 (D): N 117.881 117.881 118.821 -0.940 RESID 51 (D): HA 4.800 4.800 4.805 -0.005 RESID 51 (D): C 172.713 172.713 176.590 -3.877 RESID 51 (D): CA 52.027 52.027 53.828 -1.801 RESID 51 (D): CB 38.434 38.434 42.379 -3.945 RESID 51 (D): H 8.562 8.562 8.264 0.298 RESID 52 (G): N 107.214 107.214 107.837 -0.623 RESID 52 (G): C 169.555 169.555 172.389 -2.834 RESID 52 (G): CA 42.765 42.765 45.315 -2.550 RESID 52 (G): H 7.486 7.486 7.318 0.168 RESID 53 (Y): N 112.696 112.696 113.115 -0.419 RESID 53 (Y): HA 3.384 3.384 3.402 -0.018 RESID 53 (Y): C 168.920 168.920 172.948 -4.028 RESID 53 (Y): CA 51.826 51.826 55.837 -4.011 RESID 53 (Y): CB 38.843 38.843 40.499 -1.657 RESID 53 (Y): H 6.745 6.745 7.372 -0.627 RESID 54 (W): N 112.565 112.565 117.667 -5.102 RESID 54 (W): HA 5.176 5.176 5.689 -0.513 RESID 54 (W): C 170.886 170.886 174.533 -3.647 RESID 54 (W): CA 52.083 52.083 55.659 -3.576 RESID 54 (W): CB 29.623 29.623 33.087 -3.464 RESID 54 (W): H 6.210 6.210 7.828 -1.618 RESID 55 (G): N 108.401 108.401 107.191 1.210 RESID 55 (G): C 167.661 167.661 171.566 -3.905 RESID 55 (G): CA 43.201 43.201 45.864 -2.663 RESID 55 (G): H 8.512 8.512 9.046 -0.534 RESID 56 (T): N 113.411 113.411 113.762 -0.351 RESID 56 (T): HA 5.692 5.692 4.767 0.925 RESID 56 (T): C 170.091 170.091 172.615 -2.524 RESID 56 (T): CA 56.843 56.843 60.879 -4.036 RESID 56 (T): CB 68.755 68.755 71.068 -2.313 RESID 56 (T): H 9.346 9.346 8.676 0.670 RESID 57 (V): N 123.444 123.444 124.569 -1.125 RESID 57 (V): HA 5.286 5.286 4.618 0.668 RESID 57 (V): C 168.948 168.948 173.952 -5.004 RESID 57 (V): CA 55.687 55.687 60.399 -4.712 RESID 57 (V): CB 33.066 33.066 34.897 -1.831 RESID 57 (V): H 8.773 8.773 7.990 0.783 RESID 58 (Y): N 130.962 130.962 127.058 3.904 RESID 58 (Y): HA 4.399 4.399 4.249 0.150 RESID 58 (Y): C 171.811 171.811 173.612 -1.801 RESID 58 (Y): CA 50.946 50.946 55.843 -4.897 RESID 58 (Y): CB 34.494 34.494 41.342 -6.848 RESID 58 (Y): H 8.446 8.446 8.653 -0.207 RESID 59 (S): N 122.943 122.943 121.334 1.609 RESID 59 (S): HA 4.106 4.106 4.486 -0.380 RESID 59 (S): C 170.628 170.628 173.193 -2.565 RESID 59 (S): CA 55.201 55.201 56.741 -1.540 RESID 59 (S): CB 59.629 59.629 63.488 -3.859 RESID 59 (S): H 8.134 8.134 7.908 0.226 RESID 60 (L): N 127.052 127.052 128.438 -1.386 RESID 60 (L): HA 3.962 3.962 4.519 -0.557 RESID 60 (L): C 174.212 174.212 176.170 -1.958 RESID 60 (L): CA 49.918 49.918 53.505 -3.587 RESID 60 (L): CB 39.095 39.095 41.807 -2.712 RESID 60 (L): H 7.663 7.663 8.468 -0.805 RESID 61 (P): HA 4.356 4.356 4.351 0.005 RESID 61 (P): C 173.235 173.235 175.822 -2.587 RESID 61 (P): CA 61.138 61.138 63.951 -2.813 RESID 61 (P): CB 29.071 29.071 32.151 -3.080 RESID 62 (D): N 115.716 115.716 117.415 -1.699 RESID 62 (D): HA 4.601 4.601 4.680 -0.079 RESID 62 (D): C 172.630 172.630 175.361 -2.731 RESID 62 (D): CA 50.488 50.488 53.270 -2.782 RESID 62 (D): CB 39.854 39.854 42.695 -2.841 RESID 62 (D): H 6.803 6.803 8.082 -1.279 RESID 63 (G): N 112.661 112.661 107.506 5.155 RESID 63 (G): C 170.109 170.109 172.370 -2.261 RESID 63 (G): CA 42.805 42.805 44.738 -1.933 RESID 63 (G): H 8.317 8.317 8.607 -0.290 RESID 64 (D): N 114.863 114.863 119.113 -4.250 RESID 64 (D): HA 5.097 5.097 4.553 0.544 RESID 64 (D): C 174.212 174.212 174.771 -0.559 RESID 64 (D): CA 49.918 49.918 51.632 -1.714 RESID 64 (D): CB 36.885 36.885 42.015 -5.130 RESID 64 (D): H 7.648 7.648 7.591 0.057 RESID 65 (W): N 130.890 130.890 121.656 9.234 RESID 65 (W): HA 5.181 5.181 4.838 0.343 RESID 65 (W): C 173.655 173.655 174.914 -1.259 RESID 65 (W): CA 51.834 51.834 55.780 -3.946 RESID 65 (W): CB 26.485 26.485 28.334 -1.849 RESID 65 (W): H 9.555 9.555 8.275 1.280 RESID 66 (S): N 113.932 113.932 117.276 -3.344 RESID 66 (S): HA 3.824 3.824 4.332 -0.508 RESID 66 (S): CA 59.471 59.471 58.041 1.429 RESID 66 (S): CB 60.352 60.352 63.920 -3.568 RESID 66 (S): H 8.376 8.376 7.892 0.484 RESID 67 (K): C 172.533 172.533 176.171 -3.638 RESID 68 (W): N 121.153 121.153 114.143 7.010 RESID 68 (W): HA 4.920 4.920 4.847 0.073 RESID 68 (W): C 171.727 171.727 175.143 -3.416 RESID 68 (W): CA 53.278 53.278 57.029 -3.751 RESID 68 (W): CB 33.263 33.263 30.177 3.086 RESID 68 (W): H 7.864 7.864 7.356 0.508 RESID 69 (L): C 175.012 175.012 177.728 -2.716 RESID 69 (L): CA 53.408 53.408 55.066 -1.658 RESID 69 (L): CB 43.978 43.978 41.994 1.984 RESID 70 (K): N 117.211 117.211 119.893 -2.682 RESID 70 (K): HA 4.200 4.200 4.559 -0.359 RESID 70 (K): C 169.739 169.739 175.069 -5.330 RESID 70 (K): CA 50.494 50.494 54.474 -3.980 RESID 70 (K): CB 34.661 34.661 36.027 -1.366 RESID 70 (K): H 8.154 8.154 8.722 -0.568 RESID 71 (I): N 118.421 118.421 119.855 -1.434 RESID 71 (I): HA 5.020 5.020 4.635 0.385 RESID 71 (I): C 169.064 169.064 174.286 -5.222 RESID 71 (I): CA 55.070 55.070 59.572 -4.502 RESID 71 (I): CB 39.510 39.510 41.112 -1.602 RESID 71 (I): H 7.637 7.637 8.121 -0.484 RESID 72 (S): N 120.731 120.731 119.946 0.785 RESID 72 (S): HA 5.685 5.685 5.334 0.351 RESID 72 (S): C 170.043 170.043 173.045 -3.002 RESID 72 (S): CA 52.116 52.116 56.850 -4.734 RESID 72 (S): CB 63.663 63.663 65.064 -1.401 RESID 72 (S): H 9.067 9.067 9.011 0.056 RESID 73 (F): N 117.217 117.217 121.567 -4.350 RESID 73 (F): HA 5.145 5.145 5.703 -0.558 RESID 73 (F): C 170.129 170.129 173.421 -3.292 RESID 73 (F): CA 53.597 53.597 55.123 -1.526 RESID 73 (F): CB 38.407 38.407 41.965 -3.558 RESID 73 (F): H 7.912 7.912 8.733 -0.821 RESID 74 (D): N 119.911 119.911 121.013 -1.102 RESID 74 (D): HA 5.960 5.960 5.738 0.222 RESID 74 (D): C 173.482 173.482 175.207 -1.725 RESID 74 (D): CA 50.670 50.670 54.434 -3.764 RESID 74 (D): CB 41.225 41.225 44.275 -3.050 RESID 74 (D): H 8.827 8.827 8.933 -0.106 RESID 75 (I): N 121.069 121.069 123.178 -2.109 RESID 75 (I): HA 6.067 6.067 5.449 0.618 RESID 75 (I): C 171.095 171.095 173.215 -2.120 RESID 75 (I): CA 57.461 57.461 59.465 -2.004 RESID 75 (I): CB 41.564 41.564 42.932 -1.369 RESID 75 (I): H 9.550 9.550 9.119 0.431 RESID 76 (K): N 124.463 124.463 126.323 -1.860 RESID 76 (K): HA 4.633 4.633 4.800 -0.167 RESID 76 (K): C 172.004 172.004 174.094 -2.090 RESID 76 (K): CA 53.150 53.150 54.724 -1.574 RESID 76 (K): CB 32.389 32.389 36.238 -3.849 RESID 76 (K): H 8.274 8.274 8.725 -0.451 RESID 77 (S): N 119.033 119.033 118.785 0.248 RESID 77 (S): HA 4.603 4.603 4.742 -0.139 RESID 77 (S): C 172.505 172.505 174.891 -2.386 RESID 77 (S): CA 54.728 54.728 57.299 -2.571 RESID 77 (S): CB 61.565 61.565 63.906 -2.341 RESID 77 (S): H 9.149 9.149 8.721 0.428 RESID 78 (V): N 119.790 119.790 122.785 -2.995 RESID 78 (V): HA 4.182 4.182 4.458 -0.276 RESID 78 (V): C 172.726 172.726 175.462 -2.736 RESID 78 (V): CA 59.438 59.438 61.896 -2.458 RESID 78 (V): CB 29.979 29.979 32.252 -2.273 RESID 78 (V): H 7.955 7.955 8.726 -0.771 RESID 79 (D): N 119.326 119.326 121.616 -2.290 RESID 79 (D): HA 4.548 4.548 4.748 -0.200 RESID 79 (D): C 174.036 174.036 177.254 -3.218 RESID 79 (D): CA 50.812 50.812 53.647 -2.835 RESID 79 (D): CB 38.852 38.852 41.358 -2.506 RESID 79 (D): H 8.067 8.067 7.748 0.319 RESID 80 (G): N 108.328 108.328 106.569 1.759 RESID 80 (G): C 171.629 171.629 174.422 -2.793 RESID 80 (G): CA 42.838 42.838 45.922 -3.084 RESID 80 (G): H 8.210 8.210 7.820 0.390 RESID 81 (S): N 116.160 116.160 116.406 -0.246 RESID 81 (S): HA 4.377 4.377 4.380 -0.003 RESID 81 (S): C 171.425 171.425 173.895 -2.470 RESID 81 (S): CA 55.327 55.327 58.155 -2.828 RESID 81 (S): CB 61.781 61.781 64.240 -2.459 RESID 81 (S): H 8.026 8.026 7.670 0.356 RESID 82 (A): N 128.179 128.179 125.350 2.829 RESID 82 (A): HA 4.808 4.808 4.732 0.076 RESID 82 (A): C 173.052 173.052 176.827 -3.775 RESID 82 (A): CA 48.797 48.797 50.276 -1.479 RESID 82 (A): CB 16.231 16.231 18.025 -1.794 RESID 82 (A): H 8.575 8.575 8.592 -0.017 RESID 83 (N): N 119.957 119.957 120.244 -0.287 RESID 83 (N): HA 4.863 4.863 4.570 0.293 RESID 83 (N): C 170.563 170.563 174.263 -3.700 RESID 83 (N): CA 50.517 50.517 54.031 -3.514 RESID 83 (N): CB 38.523 38.523 39.748 -1.225 RESID 83 (N): H 8.181 8.181 7.981 0.200 RESID 84 (E): N 127.466 127.466 123.615 3.851 RESID 84 (E): HA 4.505 4.505 4.751 -0.246 RESID 84 (E): C 171.338 171.338 176.326 -4.988 RESID 84 (E): CA 54.564 54.564 55.954 -1.390 RESID 84 (E): CB 28.437 28.437 30.498 -2.061 RESID 84 (E): H 8.030 8.030 8.541 -0.511 RESID 85 (I): N 117.650 117.650 120.950 -3.300 RESID 85 (I): HA 4.441 4.441 4.894 -0.453 RESID 85 (I): C 171.646 171.646 173.596 -1.950 RESID 85 (I): CA 57.923 57.923 58.888 -0.965 RESID 85 (I): CB 40.072 40.072 42.596 -2.524 RESID 85 (I): H 8.785 8.785 8.679 0.106 RESID 86 (R): N 116.240 116.240 117.312 -1.072 RESID 86 (R): HA 5.223 5.223 5.287 -0.064 RESID 86 (R): C 171.571 171.571 175.013 -3.442 RESID 86 (R): CA 52.830 52.830 53.930 -1.100 RESID 86 (R): CB 31.905 31.905 34.129 -2.224 RESID 86 (R): H 9.004 9.004 8.943 0.061 RESID 87 (F): N 123.240 123.240 120.925 2.315 RESID 87 (F): HA 5.283 5.283 5.846 -0.563 RESID 87 (F): C 170.766 170.766 175.672 -4.906 RESID 87 (F): CA 53.640 53.640 55.500 -1.860 RESID 87 (F): CB 39.828 39.828 41.178 -1.350 RESID 87 (F): H 9.078 9.078 9.182 -0.104 RESID 88 (M): N 129.716 129.716 121.810 7.906 RESID 88 (M): HA 5.645 5.645 5.917 -0.272 RESID 88 (M): C 170.510 170.510 174.519 -4.009 RESID 88 (M): CA 50.807 50.807 54.474 -3.667 RESID 88 (M): CB 37.032 37.032 37.238 -0.206 RESID 88 (M): H 8.668 8.668 9.409 -0.741 RESID 89 (I): N 124.543 124.543 125.245 -0.702 RESID 89 (I): HA 4.319 4.319 5.050 -0.731 RESID 89 (I): C 170.827 170.827 174.311 -3.484 RESID 89 (I): CA 57.785 57.785 59.849 -2.064 RESID 89 (I): CB 38.731 38.731 41.144 -2.413 RESID 89 (I): H 9.092 9.092 9.479 -0.387 RESID 90 (A): N 128.515 128.515 129.964 -1.449 RESID 90 (A): C 175.845 175.845 176.087 -0.242 RESID 90 (A): CA 46.613 46.613 49.842 -3.229 RESID 90 (A): CB 18.115 18.115 21.252 -3.137 RESID 90 (A): H 8.586 8.586 9.050 -0.464 RESID 91 (E): N 121.430 121.430 124.700 -3.270 RESID 91 (E): HA 4.498 4.498 4.721 -0.223 RESID 91 (E): C 173.922 173.922 176.852 -2.930 RESID 91 (E): CA 52.879 52.879 54.873 -1.994 RESID 91 (E): CB 29.600 29.600 32.819 -3.219 RESID 91 (E): H 8.567 8.567 8.937 -0.370 RESID 92 (K): N 117.547 117.547 122.289 -4.742 RESID 92 (K): HA 4.162 4.162 4.354 -0.192 RESID 92 (K): C 174.625 174.625 177.188 -2.563 RESID 92 (K): CA 54.194 54.194 55.775 -1.581 RESID 92 (K): CB 30.310 30.310 32.625 -2.315 RESID 92 (K): H 7.811 7.811 8.474 -0.663 RESID 93 (S): N 114.967 114.967 117.299 -2.332 RESID 93 (S): HA 3.991 3.991 4.483 -0.492 RESID 93 (S): C 174.908 174.908 175.818 -0.910 RESID 93 (S): CA 53.457 53.457 58.194 -4.737 RESID 93 (S): CB 61.280 61.280 63.936 -2.656 RESID 93 (S): H 8.003 8.003 8.793 -0.790 RESID 94 (I): N 121.963 121.963 121.800 0.163 RESID 94 (I): HA 4.213 4.213 4.064 0.149 RESID 94 (I): C 173.932 173.932 176.548 -2.616 RESID 94 (I): CA 60.133 60.133 62.618 -2.485 RESID 94 (I): CB 35.695 35.695 38.097 -2.402 RESID 94 (I): H 9.066 9.066 8.337 0.729 RESID 95 (N): N 117.377 117.377 119.000 -1.623 RESID 95 (N): HA 4.888 4.888 4.776 0.112 RESID 95 (N): C 173.552 173.552 175.903 -2.351 RESID 95 (N): CA 48.970 48.970 53.501 -4.531 RESID 95 (N): CB 36.412 36.412 38.872 -2.460 RESID 95 (N): H 8.017 8.017 8.132 -0.115 RESID 96 (G): N 106.661 106.661 108.148 -1.487 RESID 96 (G): C 170.491 170.491 173.689 -3.198 RESID 96 (G): CA 43.048 43.048 45.039 -1.991 RESID 96 (G): H 7.311 7.311 7.921 -0.610 RESID 97 (V): N 119.605 119.605 120.793 -1.188 RESID 97 (V): HA 4.191 4.191 4.366 -0.175 RESID 97 (V): C 173.482 173.482 175.938 -2.456 RESID 97 (V): CA 58.932 58.932 60.697 -1.765 RESID 97 (V): CB 30.676 30.676 33.209 -2.533 RESID 97 (V): H 7.551 7.551 7.162 0.389 RESID 98 (G): N 115.147 115.147 115.964 -0.817 RESID 98 (G): C 169.827 169.827 173.140 -3.313 RESID 98 (G): CA 42.612 42.612 45.957 -3.345 RESID 98 (G): H 8.655 8.655 8.796 -0.141 RESID 99 (D): N 119.229 119.229 122.383 -3.154 RESID 99 (D): HA 4.465 4.465 4.931 -0.466 RESID 99 (D): C 172.259 172.259 175.875 -3.616 RESID 99 (D): CA 50.287 50.287 53.288 -3.002 RESID 99 (D): CB 38.909 38.909 43.964 -5.055 RESID 99 (D): H 8.530 8.530 8.010 0.520 RESID 100 (G): N 109.038 109.038 106.059 2.979 RESID 100 (G): C 167.303 167.303 173.319 -6.016 RESID 100 (G): CA 39.866 39.866 45.036 -5.170 RESID 100 (G): H 8.065 8.065 8.848 -0.783 RESID 101 (E): N 120.180 120.180 119.189 0.991 RESID 101 (E): HA 3.977 3.977 4.719 -0.742 RESID 101 (E): C 173.370 173.370 174.082 -0.712 RESID 101 (E): CA 55.141 55.141 55.821 -0.680 RESID 101 (E): CB 30.889 30.889 33.044 -2.155 RESID 101 (E): H 8.192 8.192 7.622 0.570 RESID 102 (H): N 126.644 126.644 123.011 3.633 RESID 102 (H): HA 5.185 5.185 5.444 -0.259 RESID 102 (H): C 174.307 174.307 174.454 -0.147 RESID 102 (H): CA 52.679 52.679 54.083 -1.403 RESID 102 (H): CB 33.514 33.514 32.140 1.374 RESID 102 (H): H 9.908 9.908 9.100 0.808 RESID 103 (W): N 125.439 125.439 123.959 1.480 RESID 103 (W): HA 4.816 4.816 5.570 -0.754 RESID 103 (W): C 173.005 173.005 175.256 -2.251 RESID 103 (W): CA 54.621 54.621 56.378 -1.757 RESID 103 (W): CB 28.956 28.956 32.891 -3.935 RESID 103 (W): H 9.098 9.098 9.298 -0.200 RESID 104 (V): N 113.640 113.640 114.442 -0.802 RESID 104 (V): HA 5.936 5.936 5.775 0.161 RESID 104 (V): C 173.157 173.157 173.640 -0.483 RESID 104 (V): CA 57.046 57.046 59.523 -2.477 RESID 104 (V): CB 35.223 35.223 36.058 -0.835 RESID 104 (V): H 10.072 10.072 9.647 0.425 RESID 105 (Y): N 123.214 123.214 123.789 -0.575 RESID 105 (Y): HA 4.445 4.445 4.746 -0.301 RESID 105 (Y): C 171.718 171.718 173.377 -1.659 RESID 105 (Y): CA 56.486 56.486 57.683 -1.197 RESID 105 (Y): CB 40.749 40.749 41.385 -0.636 RESID 105 (Y): H 9.042 9.042 8.746 0.296 RESID 106 (S): N 123.621 123.621 123.317 0.304 RESID 106 (S): HA 5.034 5.034 5.308 -0.274 RESID 106 (S): C 170.101 170.101 173.165 -3.064 RESID 106 (S): CA 56.663 56.663 57.552 -0.889 RESID 106 (S): CB 60.890 60.890 64.191 -3.300 RESID 106 (S): H 7.675 7.675 8.065 -0.390 RESID 107 (I): N 119.859 119.859 118.771 1.088 RESID 107 (I): HA 4.559 4.559 4.457 0.102 RESID 107 (I): C 171.191 171.191 173.261 -2.070 RESID 107 (I): CA 56.820 56.820 59.209 -2.389 RESID 107 (I): CB 39.567 39.567 41.186 -1.619 RESID 107 (I): H 8.755 8.755 9.035 -0.280 RESID 108 (T): N 118.462 118.462 112.242 6.220 RESID 108 (T): HA 4.803 4.803 5.131 -0.328 RESID 108 (T): C 170.167 170.167 173.235 -3.068 RESID 108 (T): CA 56.354 56.354 58.832 -2.478 RESID 108 (T): CB 67.243 67.243 69.503 -2.260 RESID 108 (T): H 8.692 8.692 8.161 0.531 RESID 109 (P): HA 4.181 4.181 4.690 -0.509 RESID 109 (P): C 171.335 171.335 175.611 -4.276 RESID 109 (P): CA 59.664 59.664 62.278 -2.614 RESID 109 (P): CB 29.828 29.828 32.644 -2.816 RESID 110 (D): N 123.374 123.374 117.132 6.242 RESID 110 (D): HA 4.971 4.971 4.928 0.043 RESID 110 (D): C 174.045 174.045 177.062 -3.017 RESID 110 (D): CA 49.837 49.837 53.565 -3.728 RESID 110 (D): CB 40.210 40.210 44.952 -4.742 RESID 110 (D): H 8.965 8.965 8.406 0.559 RESID 111 (S): N 112.070 112.070 115.283 -3.213 RESID 111 (S): HA 4.173 4.173 4.335 -0.162 RESID 111 (S): C 171.582 171.582 174.181 -2.599 RESID 111 (S): CA 58.137 58.137 60.204 -2.067 RESID 111 (S): CB 60.860 60.860 63.628 -2.768 RESID 111 (S): H 8.226 8.226 8.581 -0.355 RESID 112 (S): N 116.702 116.702 114.299 2.403 RESID 112 (S): HA 4.682 4.682 4.559 0.123 RESID 112 (S): C 170.184 170.184 173.396 -3.212 RESID 112 (S): CA 53.779 53.779 56.900 -3.121 RESID 112 (S): CB 62.682 62.682 64.847 -2.165 RESID 112 (S): H 7.869 7.869 7.418 0.451 RESID 113 (W): N 120.476 120.476 123.336 -2.860 RESID 113 (W): HA 4.355 4.355 4.623 -0.268 RESID 113 (W): C 174.499 174.499 176.916 -2.417 RESID 113 (W): CA 56.619 56.619 58.130 -1.510 RESID 113 (W): CB 27.001 27.001 29.888 -2.887 RESID 113 (W): H 8.260 8.260 8.587 -0.327 RESID 114 (K): N 123.347 123.347 124.311 -0.964 RESID 114 (K): HA 4.682 4.682 4.819 -0.137 RESID 114 (K): C 172.549 172.549 175.734 -3.185 RESID 114 (K): CA 52.647 52.647 54.318 -1.671 RESID 114 (K): CB 33.929 33.929 35.377 -1.448 RESID 114 (K): H 8.603 8.603 9.039 -0.436 RESID 115 (T): N 120.692 120.692 121.001 -0.309 RESID 115 (T): HA 5.022 5.022 4.728 0.294 RESID 115 (T): C 171.606 171.606 174.010 -2.404 RESID 115 (T): CA 59.400 59.400 62.112 -2.712 RESID 115 (T): CB 66.700 66.700 68.871 -2.171 RESID 115 (T): H 8.618 8.618 8.641 -0.023 RESID 116 (I): N 132.182 132.182 128.961 3.221 RESID 116 (I): HA 3.942 3.942 3.933 0.009 RESID 116 (I): C 170.665 170.665 174.944 -4.279 RESID 116 (I): CA 56.163 56.163 59.108 -2.945 RESID 116 (I): CB 33.970 33.970 35.188 -1.218 RESID 116 (I): H 9.357 9.357 8.611 0.746 RESID 117 (E): N 124.224 124.224 126.995 -2.771 RESID 117 (E): HA 4.668 4.668 4.988 -0.320 RESID 117 (E): C 173.180 173.180 175.467 -2.287 RESID 117 (E): CA 51.479 51.479 54.867 -3.388 RESID 117 (E): CB 29.301 29.301 31.344 -2.043 RESID 117 (E): H 7.986 7.986 7.920 0.066 RESID 118 (I): N 125.305 125.305 122.965 2.340 RESID 118 (I): HA 4.207 4.207 4.503 -0.296 RESID 118 (I): C 171.539 171.539 173.864 -2.325 RESID 118 (I): CA 55.340 55.340 57.994 -2.654 RESID 118 (I): CB 37.096 37.096 41.310 -4.214 RESID 118 (I): H 9.208 9.208 8.699 0.509 RESID 119 (P): HA 4.185 4.185 4.458 -0.273 RESID 119 (P): C 176.546 176.546 176.771 -0.225 RESID 119 (P): CA 59.165 59.165 63.108 -3.943 RESID 119 (P): CB 28.703 28.703 31.732 -3.029 RESID 120 (F): N 124.941 124.941 114.166 10.775 RESID 120 (F): HA 4.835 4.835 4.144 0.691 RESID 120 (F): C 175.393 175.393 176.576 -1.183 RESID 120 (F): CA 58.828 58.828 59.507 -0.679 RESID 120 (F): CB 34.994 34.994 36.305 -1.311 RESID 120 (F): H 8.057 8.057 7.822 0.235 RESID 121 (S): N 110.582 110.582 115.649 -5.067 RESID 121 (S): HA 4.428 4.428 4.418 0.010 RESID 121 (S): C 173.065 173.065 175.303 -2.238 RESID 121 (S): CA 57.242 57.242 60.011 -2.769 RESID 121 (S): CB 60.389 60.389 62.692 -2.303 RESID 121 (S): H 8.238 8.238 8.429 -0.191 RESID 122 (S): N 117.167 117.167 116.291 0.876 RESID 122 (S): HA 4.720 4.720 4.561 0.159 RESID 122 (S): C 172.145 172.145 173.708 -1.563 RESID 122 (S): CA 57.380 57.380 58.538 -1.158 RESID 122 (S): CB 61.330 61.330 63.276 -1.946 RESID 122 (S): H 8.407 8.407 7.955 0.452 RESID 123 (F): N 119.784 119.784 122.512 -2.728 RESID 123 (F): HA 4.438 4.438 5.049 -0.611 RESID 123 (F): C 173.487 173.487 176.456 -2.969 RESID 123 (F): CA 58.515 58.515 60.149 -1.634 RESID 123 (F): CB 38.214 38.214 39.915 -1.701 RESID 123 (F): H 7.663 7.663 7.533 0.130 RESID 124 (R): N 120.152 120.152 121.337 -1.185 RESID 124 (R): HA 5.152 5.152 5.015 0.137 RESID 124 (R): C 172.303 172.303 174.839 -2.536 RESID 124 (R): CA 50.922 50.922 54.302 -3.380 RESID 124 (R): CB 30.461 30.461 33.781 -3.320 RESID 124 (R): H 9.095 9.095 9.111 -0.016 RESID 125 (R): N 126.671 126.671 120.486 6.185 RESID 125 (R): HA 2.688 2.688 4.325 -1.637 RESID 125 (R): C 174.177 174.177 176.612 -2.435 RESID 125 (R): CA 54.626 54.626 56.334 -1.708 RESID 125 (R): CB 27.081 27.081 30.411 -3.330 RESID 125 (R): H 8.485 8.485 8.277 0.208 RESID 126 (R): N 126.533 126.533 122.650 3.883 RESID 126 (R): HA 3.742 3.742 4.231 -0.489 RESID 126 (R): C 173.837 173.837 175.917 -2.080 RESID 126 (R): CA 55.420 55.420 55.646 -0.226 RESID 126 (R): CB 29.413 29.413 29.749 -0.336 RESID 126 (R): H 7.756 7.756 8.088 -0.332 RESID 127 (L): N 124.291 124.291 126.909 -2.618 RESID 127 (L): HA 4.411 4.411 4.233 0.178 RESID 127 (L): C 175.632 175.632 176.914 -1.282 RESID 127 (L): CA 52.824 52.824 56.682 -3.858 RESID 127 (L): CB 40.994 40.994 41.695 -0.701 RESID 127 (L): H 8.746 8.746 8.727 0.019 RESID 128 (D): N 116.139 116.139 116.106 0.033 RESID 128 (D): HA 4.346 4.346 4.586 -0.240 RESID 128 (D): C 172.299 172.299 175.641 -3.342 RESID 128 (D): CA 52.295 52.295 55.041 -2.746 RESID 128 (D): CB 36.198 36.198 41.215 -5.017 RESID 128 (D): H 8.923 8.923 8.328 0.595 RESID 129 (Y): N 119.358 119.358 120.606 -1.248 RESID 129 (Y): HA 4.158 4.158 4.738 -0.580 RESID 129 (Y): C 169.718 169.718 173.790 -4.072 RESID 129 (Y): CA 56.097 56.097 57.208 -1.111 RESID 129 (Y): CB 38.202 38.202 39.831 -1.629 RESID 129 (Y): H 6.808 6.808 7.678 -0.870 RESID 130 (Q): N 121.192 121.192 125.846 -4.654 RESID 130 (Q): HA 3.665 3.665 4.277 -0.612 RESID 130 (Q): C 170.005 170.005 173.282 -3.277 RESID 130 (Q): CA 49.525 49.525 52.375 -2.850 RESID 130 (Q): CB 29.471 29.471 31.093 -1.622 RESID 130 (Q): H 6.138 6.138 8.344 -2.206 RESID 132 (P): HA 4.202 4.202 4.393 -0.191 RESID 132 (P): C 175.618 175.618 178.118 -2.500 RESID 132 (P): CA 61.875 61.875 63.995 -2.120 RESID 132 (P): CB 28.813 28.813 32.365 -3.552 RESID 133 (G): N 104.622 104.622 109.532 -4.910 RESID 133 (G): C 170.992 170.992 173.265 -2.273 RESID 133 (G): CA 42.218 42.218 44.257 -2.039 RESID 133 (G): H 8.204 8.204 8.799 -0.595 RESID 134 (Q): N 116.451 116.451 120.795 -4.344 RESID 134 (Q): HA 4.167 4.167 4.426 -0.259 RESID 134 (Q): C 172.738 172.738 175.506 -2.768 RESID 134 (Q): CA 53.658 53.658 53.574 0.084 RESID 134 (Q): CB 24.577 24.577 29.248 -4.671 RESID 134 (Q): H 7.066 7.066 7.724 -0.658 RESID 135 (D): N 118.307 118.307 122.198 -3.891 RESID 135 (D): HA 4.153 4.153 4.495 -0.342 RESID 135 (D): C 174.168 174.168 176.710 -2.542 RESID 135 (D): CA 51.528 51.528 54.398 -2.870 RESID 135 (D): CB 36.519 36.519 41.570 -5.051 RESID 135 (D): H 8.722 8.722 8.564 0.158 RESID 136 (M): N 114.437 114.437 117.306 -2.869 RESID 136 (M): HA 3.852 3.852 4.103 -0.251 RESID 136 (M): C 174.110 174.110 176.696 -2.586 RESID 136 (M): CA 54.294 54.294 55.979 -1.685 RESID 136 (M): CB 29.105 29.105 30.877 -1.772 RESID 136 (M): H 7.380 7.380 7.684 -0.304 RESID 137 (S): N 118.197 118.197 115.824 2.373 RESID 137 (S): HA 4.183 4.183 4.410 -0.227 RESID 137 (S): C 174.679 174.679 176.022 -1.343 RESID 137 (S): CA 57.691 57.691 59.714 -2.023 RESID 137 (S): CB 62.156 62.156 63.847 -1.691 RESID 137 (S): H 9.002 9.002 8.569 0.433 RESID 138 (G): N 114.627 114.627 110.678 3.949 RESID 138 (G): C 170.740 170.740 173.905 -3.165 RESID 138 (G): CA 44.014 44.014 45.657 -1.643 RESID 138 (G): H 10.464 10.464 8.789 1.675 RESID 139 (T): N 112.487 112.487 111.911 0.576 RESID 139 (T): HA 4.316 4.316 4.502 -0.186 RESID 139 (T): C 167.706 167.706 173.232 -5.526 RESID 139 (T): CA 56.872 56.872 59.940 -3.068 RESID 139 (T): CB 68.681 68.681 71.623 -2.942 RESID 139 (T): H 8.316 8.316 7.885 0.431 RESID 140 (L): N 129.766 129.766 126.788 2.978 RESID 140 (L): HA 3.541 3.541 4.060 -0.519 RESID 140 (L): C 171.936 171.936 175.426 -3.490 RESID 140 (L): CA 50.995 50.995 53.295 -2.300 RESID 140 (L): CB 35.512 35.512 41.599 -6.087 RESID 140 (L): H 7.781 7.781 8.111 -0.330 RESID 141 (D): N 132.063 132.063 128.618 3.445 RESID 141 (D): HA 4.484 4.484 4.602 -0.118 RESID 141 (D): C 171.901 171.901 176.141 -4.240 RESID 141 (D): CA 51.431 51.431 53.857 -2.426 RESID 141 (D): CB 38.219 38.219 40.774 -2.555 RESID 141 (D): H 8.954 8.954 9.112 -0.158 RESID 142 (L): N 122.475 122.475 124.192 -1.717 RESID 142 (L): HA 3.540 3.540 3.770 -0.230 RESID 142 (L): C 172.708 172.708 176.381 -3.673 RESID 142 (L): CA 53.629 53.629 55.046 -1.417 RESID 142 (L): CB 39.628 39.628 39.716 -0.088 RESID 142 (L): H 7.702 7.702 7.884 -0.182 RESID 143 (D): N 112.399 112.399 120.236 -7.837 RESID 143 (D): HA 4.718 4.718 4.428 0.290 RESID 143 (D): C 173.424 173.424 176.579 -3.155 RESID 143 (D): CA 50.882 50.882 55.899 -5.017 RESID 143 (D): CB 37.017 37.017 41.746 -4.729 RESID 143 (D): H 8.253 8.253 7.504 0.749 RESID 144 (N): N 120.693 120.693 117.103 3.590 RESID 144 (N): HA 4.881 4.881 4.800 0.081 RESID 144 (N): C 171.019 171.019 173.339 -2.320 RESID 144 (N): CA 49.153 49.153 52.884 -3.731 RESID 144 (N): CB 37.920 37.920 39.993 -2.073 RESID 144 (N): H 7.681 7.681 7.875 -0.194 RESID 145 (I): N 122.946 122.946 121.235 1.711 RESID 145 (I): HA 3.597 3.597 4.122 -0.525 RESID 145 (I): C 172.200 172.200 175.376 -3.176 RESID 145 (I): CA 57.637 57.637 60.005 -2.368 RESID 145 (I): CB 32.982 32.982 37.769 -4.787 RESID 145 (I): H 8.703 8.703 7.897 0.806 RESID 146 (D): N 125.274 125.274 125.943 -0.669 RESID 146 (D): HA 4.431 4.431 4.661 -0.230 RESID 146 (D): C 172.775 172.775 176.049 -3.274 RESID 146 (D): CA 53.026 53.026 54.937 -1.911 RESID 146 (D): CB 43.625 43.625 43.864 -0.239 RESID 146 (D): H 9.194 9.194 9.041 0.153 RESID 147 (S): N 108.415 108.415 112.601 -4.186 RESID 147 (S): HA 4.851 4.851 4.847 0.004 RESID 147 (S): C 169.692 169.692 172.430 -2.738 RESID 147 (S): CA 54.325 54.325 57.941 -3.616 RESID 147 (S): CB 62.346 62.346 66.702 -4.356 RESID 147 (S): H 7.765 7.765 7.678 0.087 RESID 148 (I): N 109.704 109.704 116.415 -6.711 RESID 148 (I): HA 5.463 5.463 5.295 0.168 RESID 148 (I): C 171.705 171.705 173.900 -2.195 RESID 148 (I): CA 56.312 56.312 59.568 -3.256 RESID 148 (I): CB 38.556 38.556 41.669 -3.113 RESID 148 (I): H 7.831 7.831 8.192 -0.361 RESID 149 (H): N 118.204 118.204 122.387 -4.183 RESID 149 (H): HA 6.324 6.324 5.389 0.935 RESID 149 (H): C 174.039 174.039 174.529 -0.490 RESID 149 (H): CA 51.670 51.670 54.209 -2.538 RESID 149 (H): CB 33.792 33.792 34.140 -0.348 RESID 149 (H): H 9.155 9.155 9.230 -0.075 RESID 150 (F): N 116.683 116.683 122.070 -5.387 RESID 150 (F): HA 5.295 5.295 5.305 -0.010 RESID 150 (F): C 172.559 172.559 175.147 -2.588 RESID 150 (F): CA 56.294 56.294 55.902 0.392 RESID 150 (F): CB 39.053 39.053 40.059 -1.006 RESID 150 (F): H 8.623 8.623 9.205 -0.582 RESID 151 (M): N 119.683 119.683 119.683 0.000 RESID 151 (M): HA 4.459 4.459 5.348 -0.889 RESID 151 (M): C 170.023 170.023 175.085 -5.062 RESID 151 (M): CA 51.942 51.942 54.203 -2.261 RESID 151 (M): CB 34.707 34.707 38.279 -3.572 RESID 151 (M): H 9.610 9.610 9.427 0.183 RESID 152 (Y): N 116.891 116.891 118.993 -2.102 RESID 152 (Y): HA 3.877 3.877 3.286 0.591 RESID 152 (Y): C 171.384 171.384 173.930 -2.546 RESID 152 (Y): CA 55.106 55.106 56.960 -1.854 RESID 152 (Y): CB 36.669 36.669 37.028 -0.359 RESID 152 (Y): H 6.114 6.114 8.726 -2.612 RESID 153 (A): N 121.133 121.133 125.174 -4.041 RESID 153 (A): HA 3.950 3.950 4.132 -0.182 RESID 153 (A): C 173.685 173.685 175.206 -1.521 RESID 153 (A): CA 48.918 48.918 51.879 -2.961 RESID 153 (A): CB 19.782 19.782 19.530 0.252 RESID 153 (A): H 9.909 9.909 7.818 2.091 RESID 154 (N): N 114.548 114.548 115.503 -0.955 RESID 154 (N): HA 4.997 4.997 4.785 0.212 RESID 154 (N): C 173.122 173.122 173.060 0.062 RESID 154 (N): CA 49.762 49.762 52.647 -2.885 RESID 154 (N): CB 36.515 36.515 40.425 -3.910 RESID 154 (N): H 7.961 7.961 7.664 0.297 RESID 155 (N): N 116.529 116.529 115.843 0.686 RESID 155 (N): HA 4.729 4.729 4.887 -0.158 RESID 155 (N): C 172.429 172.429 174.361 -1.932 RESID 155 (N): CA 50.297 50.297 53.270 -2.973 RESID 155 (N): CB 35.044 35.044 39.455 -4.411 RESID 155 (N): H 8.504 8.504 8.650 -0.146 RESID 156 (K): N 119.037 119.037 120.386 -1.349 RESID 156 (K): HA 4.542 4.542 4.583 -0.042 RESID 156 (K): C 173.806 173.806 175.590 -1.784 RESID 156 (K): CA 53.672 53.672 55.702 -2.030 RESID 156 (K): CB 30.240 30.240 34.453 -4.213 RESID 156 (K): H 8.163 8.163 8.609 -0.446 RESID 157 (S): N 115.687 115.687 114.412 1.275 RESID 157 (S): HA 4.846 4.846 4.545 0.301 RESID 157 (S): C 169.662 169.662 174.620 -4.958 RESID 157 (S): CA 55.522 55.522 58.341 -2.819 RESID 157 (S): CB 62.860 62.860 64.104 -1.244 RESID 157 (S): H 8.170 8.170 8.325 -0.155 RESID 158 (G): N 108.011 108.011 107.933 0.078 RESID 158 (G): C 168.077 168.077 171.579 -3.502 RESID 158 (G): CA 43.379 43.379 45.616 -2.237 RESID 158 (G): H 6.737 6.737 8.621 -1.884 RESID 159 (K): N 116.527 116.527 120.249 -3.722 RESID 159 (K): HA 5.322 5.322 5.315 0.007 RESID 159 (K): C 172.738 172.738 175.215 -2.477 RESID 159 (K): CA 52.823 52.823 55.209 -2.386 RESID 159 (K): CB 34.410 34.410 36.542 -2.132 RESID 159 (K): H 7.692 7.692 8.460 -0.768 RESID 160 (F): N 121.737 121.737 119.627 2.110 RESID 160 (F): HA 5.307 5.307 5.240 0.067 RESID 160 (F): C 167.848 167.848 172.345 -4.497 RESID 160 (F): CA 53.005 53.005 56.411 -3.406 RESID 160 (F): CB 38.936 38.936 42.455 -3.519 RESID 160 (F): H 8.645 8.645 8.757 -0.112 RESID 161 (V): N 119.613 119.613 113.545 6.068 RESID 161 (V): HA 5.163 5.163 5.256 -0.093 RESID 161 (V): C 170.425 170.425 174.375 -3.950 RESID 161 (V): CA 56.417 56.417 59.180 -2.763 RESID 161 (V): CB 31.741 31.741 34.935 -3.194 RESID 161 (V): H 9.139 9.139 8.983 0.156 RESID 162 (V): N 121.100 121.100 120.813 0.287 RESID 162 (V): HA 5.772 5.772 5.639 0.133 RESID 162 (V): C 170.672 170.672 173.862 -3.190 RESID 162 (V): CA 55.473 55.473 59.534 -4.061 RESID 162 (V): CB 33.586 33.586 36.098 -2.512 RESID 162 (V): H 8.260 8.260 8.765 -0.505 RESID 163 (D): N 119.011 119.011 124.627 -5.616 RESID 163 (D): HA 5.400 5.400 5.369 0.031 RESID 163 (D): C 172.263 172.263 174.790 -2.527 RESID 163 (D): CA 49.125 49.125 52.831 -3.706 RESID 163 (D): CB 42.234 42.234 44.746 -2.512 RESID 163 (D): H 9.062 9.062 9.398 -0.336 RESID 164 (N): N 117.226 117.226 115.707 1.519 RESID 164 (N): HA 4.477 4.477 4.567 -0.090 RESID 164 (N): C 170.700 170.700 174.839 -4.139 RESID 164 (N): CA 52.415 52.415 54.667 -2.252 RESID 164 (N): CB 35.103 35.103 36.773 -1.671 RESID 164 (N): H 9.715 9.715 9.035 0.680 RESID 165 (I): N 118.386 118.386 120.514 -2.128 RESID 165 (I): HA 5.254 5.254 4.523 0.731 RESID 165 (I): C 173.072 173.072 175.044 -1.972 RESID 165 (I): CA 58.897 58.897 62.035 -3.139 RESID 165 (I): CB 34.943 34.943 37.190 -2.247 RESID 165 (I): H 8.526 8.526 8.045 0.481 RESID 166 (K): N 127.554 127.554 125.484 2.070 RESID 166 (K): HA 4.978 4.978 5.100 -0.122 RESID 166 (K): C 170.066 170.066 174.446 -4.380 RESID 166 (K): CA 52.194 52.194 53.976 -1.782 RESID 166 (K): CB 34.833 34.833 36.977 -2.144 RESID 166 (K): H 9.791 9.791 9.189 0.602 RESID 167 (L): N 120.406 120.406 120.768 -0.362 RESID 167 (L): HA 4.620 4.620 5.214 -0.594 RESID 167 (L): C 173.552 173.552 176.849 -3.297 RESID 167 (L): CA 50.392 50.392 53.728 -3.336 RESID 167 (L): CB 40.368 40.368 43.574 -3.206 RESID 167 (L): H 8.376 8.376 8.633 -0.257 RESID 168 (I): N 116.200 116.200 117.767 -1.567 RESID 168 (I): HA 4.806 4.806 4.793 0.013 RESID 168 (I): C 173.581 173.581 174.499 -0.918 RESID 168 (I): CA 57.129 57.129 59.202 -2.073 RESID 168 (I): CB 38.594 38.594 41.500 -2.906 RESID 168 (I): H 8.332 8.332 9.008 -0.676 RESID 169 (G): N 113.856 113.856 109.436 4.420 RESID 169 (G): C 169.165 169.165 172.574 -3.409 RESID 169 (G): CA 42.752 42.752 45.910 -3.158 RESID 169 (G): H 8.731 8.731 8.474 0.257 RESID 170 (A): N 123.523 123.523 125.232 -1.709 RESID 170 (A): HA 4.104 4.104 4.587 -0.483 RESID 170 (A): C 175.017 175.017 176.445 -1.428 RESID 170 (A): CA 49.114 49.114 51.535 -2.421 RESID 170 (A): CB 16.804 16.804 21.871 -5.067 RESID 170 (A): H 8.240 8.240 8.216 0.024 RESID 171 (L): N 122.226 122.226 122.982 -0.756 RESID 171 (L): HA 4.182 4.182 4.717 -0.535 RESID 171 (L): C 174.354 174.354 176.080 -1.726 RESID 171 (L): CA 52.417 52.417 55.280 -2.863 RESID 171 (L): CB 39.826 39.826 40.546 -0.720 RESID 171 (L): H 8.044 8.044 8.255 -0.211 N HA C CA CB H RESID 5 (V): -0.994 0.208 -3.092 -3.604 -1.927 -0.625 RESID 6 (G): -0.604 ----- -3.965 -1.866 ----- 0.083 RESID 7 (E): -3.604 0.914 -3.701 -5.239 1.114 0.110 RESID 8 (K): -5.693 -0.495 -3.816 -2.338 -1.667 -0.427 RESID 9 (M): 5.228 -0.001 -2.585 -3.555 -4.580 0.083 RESID 10 (L): 6.086 -0.030 -2.453 -1.757 -2.953 0.846 RESID 11 (D): -1.953 -0.179 -3.334 -0.133 -3.950 0.091 RESID 12 (D): 2.701 -0.148 -1.086 -2.967 -4.277 -0.547 RESID 13 (F): 0.694 -0.125 -3.607 -0.291 -4.493 0.647 RESID 14 (E): -4.461 0.600 -2.497 -5.665 -5.314 -0.473 RESID 15 (G): 1.924 ----- -2.401 -2.785 ----- 0.073 RESID 16 (V): 1.956 -0.070 -3.666 -3.195 -2.618 -0.032 RESID 17 (L): -1.743 0.209 -2.241 -3.482 -4.197 -0.090 RESID 18 (N): 6.328 0.063 -2.566 -2.046 -2.394 0.749 RESID 19 (W): -0.025 -0.415 -2.167 -1.023 -4.513 -1.030 RESID 20 (G): 2.105 ----- -2.756 -3.591 ----- 0.490 RESID 21 (S): -6.440 0.617 -3.854 -2.814 -0.653 0.575 RESID 22 (Y): -2.063 0.102 -3.040 -2.822 -3.308 -0.045 RESID 23 (S): -6.418 -0.469 -2.808 -1.349 -4.774 -0.116 RESID 24 (G): -3.319 ----- -3.085 -2.804 ----- -0.234 RESID 25 (E): -2.093 -0.038 -3.430 -3.571 -2.953 -0.047 RESID 26 (G): 4.155 ----- -2.170 -1.951 ----- -0.048 RESID 27 (A): 0.042 -0.097 -1.319 -2.432 -3.881 -0.572 RESID 28 (K): -1.705 -0.121 -3.456 -2.764 -2.737 -0.026 RESID 29 (V): -5.026 -0.167 -5.059 -1.757 -3.907 0.133 RESID 30 (S): -1.548 -0.071 -1.881 -3.697 -3.303 0.061 RESID 31 (T): -5.131 0.467 -1.718 -4.716 -1.525 0.093 RESID 32 (K): -4.815 -0.056 -2.820 -1.759 -1.189 -0.590 RESID 33 (I): 2.103 0.302 -2.949 -3.809 -3.934 0.173 RESID 34 (V): -1.341 0.004 -2.605 -2.685 -1.117 -0.537 RESID 35 (S): -1.244 -0.407 -3.476 -1.315 -3.165 -0.231 RESID 36 (G): 3.130 ----- -3.076 -2.897 ----- 1.180 RESID 37 (K): 10.471 -0.570 -1.847 -2.328 -2.793 0.190 RESID 38 (T): -1.851 -0.247 -2.796 -4.013 -3.038 -0.698 RESID 39 (G): ----- ----- -2.070 -2.573 ----- ----- RESID 40 (N): 6.293 -0.036 -1.436 -3.368 -3.307 1.951 RESID 41 (G): 4.668 ----- -5.526 -2.767 ----- 0.727 RESID 42 (M): -0.307 -0.206 -2.507 -1.887 -2.871 -0.714 RESID 43 (E): 1.813 -0.408 -1.524 -2.866 -3.611 0.414 RESID 44 (V): 6.206 -0.371 -1.458 -1.062 -6.251 0.333 RESID 45 (S): 1.353 -0.007 -1.876 -3.395 -3.702 0.145 RESID 46 (Y): -1.010 0.106 -3.520 -3.956 -4.901 -0.754 RESID 47 (T): -0.442 -0.119 -2.465 -3.560 -2.628 -0.032 RESID 48 (G): -1.374 ----- -2.733 -1.800 ----- -0.586 RESID 49 (T): -5.637 0.238 -3.015 -3.168 -1.708 -0.091 RESID 50 (T): 2.670 -0.274 -2.418 -0.408 -2.733 0.090 RESID 51 (D): -0.940 -0.005 -3.877 -1.801 -3.945 0.298 RESID 52 (G): -0.623 ----- -2.834 -2.550 ----- 0.168 RESID 53 (Y): -0.419 -0.018 -4.028 -4.011 -1.657 -0.627 RESID 54 (W): -5.102 -0.513 -3.647 -3.576 -3.464 -1.618 RESID 55 (G): 1.210 ----- -3.905 -2.663 ----- -0.534 RESID 56 (T): -0.351 0.925 -2.524 -4.036 -2.313 0.670 RESID 57 (V): -1.125 0.668 -5.004 -4.712 -1.831 0.783 RESID 58 (Y): 3.904 0.150 -1.801 -4.897 -6.848 -0.207 RESID 59 (S): 1.609 -0.380 -2.565 -1.540 -3.859 0.226 RESID 60 (L): -1.386 -0.557 -1.958 -3.587 -2.712 -0.805 RESID 61 (P): ----- 0.005 -2.587 -2.813 -3.080 ----- RESID 62 (D): -1.699 -0.079 -2.731 -2.782 -2.841 -1.279 RESID 63 (G): 5.155 ----- -2.261 -1.933 ----- -0.290 RESID 64 (D): -4.250 0.544 -0.559 -1.714 -5.130 0.057 RESID 65 (W): 9.234 0.343 -1.259 -3.946 -1.849 1.280 RESID 66 (S): -3.344 -0.508 ----- 1.429 -3.568 0.484 RESID 67 (K): ----- ----- -3.638 ----- ----- ----- RESID 68 (W): 7.010 0.073 -3.416 -3.751 3.086 0.508 RESID 69 (L): ----- ----- -2.716 -1.658 1.984 ----- RESID 70 (K): -2.682 -0.359 -5.330 -3.980 -1.366 -0.568 RESID 71 (I): -1.434 0.385 -5.222 -4.502 -1.602 -0.484 RESID 72 (S): 0.785 0.351 -3.002 -4.734 -1.401 0.056 RESID 73 (F): -4.350 -0.558 -3.292 -1.526 -3.558 -0.821 RESID 74 (D): -1.102 0.222 -1.725 -3.764 -3.050 -0.106 RESID 75 (I): -2.109 0.618 -2.120 -2.004 -1.369 0.431 RESID 76 (K): -1.860 -0.167 -2.090 -1.574 -3.849 -0.451 RESID 77 (S): 0.248 -0.139 -2.386 -2.571 -2.341 0.428 RESID 78 (V): -2.995 -0.276 -2.736 -2.458 -2.273 -0.771 RESID 79 (D): -2.290 -0.200 -3.218 -2.835 -2.506 0.319 RESID 80 (G): 1.759 ----- -2.793 -3.084 ----- 0.390 RESID 81 (S): -0.246 -0.003 -2.470 -2.828 -2.459 0.356 RESID 82 (A): 2.829 0.076 -3.775 -1.479 -1.794 -0.017 RESID 83 (N): -0.287 0.293 -3.700 -3.514 -1.225 0.200 RESID 84 (E): 3.851 -0.246 -4.988 -1.390 -2.061 -0.511 RESID 85 (I): -3.300 -0.453 -1.950 -0.965 -2.524 0.106 RESID 86 (R): -1.072 -0.064 -3.442 -1.100 -2.224 0.061 RESID 87 (F): 2.315 -0.563 -4.906 -1.860 -1.350 -0.104 RESID 88 (M): 7.906 -0.272 -4.009 -3.667 -0.206 -0.741 RESID 89 (I): -0.702 -0.731 -3.484 -2.064 -2.413 -0.387 RESID 90 (A): -1.449 ----- -0.242 -3.229 -3.137 -0.464 RESID 91 (E): -3.270 -0.223 -2.930 -1.994 -3.219 -0.370 RESID 92 (K): -4.742 -0.192 -2.563 -1.581 -2.315 -0.663 RESID 93 (S): -2.332 -0.492 -0.910 -4.737 -2.656 -0.790 RESID 94 (I): 0.163 0.149 -2.616 -2.485 -2.402 0.729 RESID 95 (N): -1.623 0.112 -2.351 -4.531 -2.460 -0.115 RESID 96 (G): -1.487 ----- -3.198 -1.991 ----- -0.610 RESID 97 (V): -1.188 -0.175 -2.456 -1.765 -2.533 0.389 RESID 98 (G): -0.817 ----- -3.313 -3.345 ----- -0.141 RESID 99 (D): -3.154 -0.466 -3.616 -3.002 -5.055 0.520 RESID 100 (G): 2.979 ----- -6.016 -5.170 ----- -0.783 RESID 101 (E): 0.991 -0.742 -0.712 -0.680 -2.155 0.570 RESID 102 (H): 3.633 -0.259 -0.147 -1.403 1.374 0.808 RESID 103 (W): 1.480 -0.754 -2.251 -1.757 -3.935 -0.200 RESID 104 (V): -0.802 0.161 -0.483 -2.477 -0.835 0.425 RESID 105 (Y): -0.575 -0.301 -1.659 -1.197 -0.636 0.296 RESID 106 (S): 0.304 -0.274 -3.064 -0.889 -3.300 -0.390 RESID 107 (I): 1.088 0.102 -2.070 -2.389 -1.619 -0.280 RESID 108 (T): 6.220 -0.328 -3.068 -2.478 -2.260 0.531 RESID 109 (P): ----- -0.509 -4.276 -2.614 -2.816 ----- RESID 110 (D): 6.242 0.043 -3.017 -3.728 -4.742 0.559 RESID 111 (S): -3.213 -0.162 -2.599 -2.067 -2.768 -0.355 RESID 112 (S): 2.403 0.123 -3.212 -3.121 -2.165 0.451 RESID 113 (W): -2.860 -0.268 -2.417 -1.510 -2.887 -0.327 RESID 114 (K): -0.964 -0.137 -3.185 -1.671 -1.448 -0.436 RESID 115 (T): -0.309 0.294 -2.404 -2.712 -2.171 -0.023 RESID 116 (I): 3.221 0.009 -4.279 -2.945 -1.218 0.746 RESID 117 (E): -2.771 -0.320 -2.287 -3.388 -2.043 0.066 RESID 118 (I): 2.340 -0.296 -2.325 -2.654 -4.214 0.509 RESID 119 (P): ----- -0.273 -0.225 -3.943 -3.029 ----- RESID 120 (F): 10.775 0.691 -1.183 -0.679 -1.311 0.235 RESID 121 (S): -5.067 0.010 -2.238 -2.769 -2.303 -0.191 RESID 122 (S): 0.876 0.159 -1.563 -1.158 -1.946 0.452 RESID 123 (F): -2.728 -0.611 -2.969 -1.634 -1.701 0.130 RESID 124 (R): -1.185 0.137 -2.536 -3.380 -3.320 -0.016 RESID 125 (R): 6.185 -1.637 -2.435 -1.708 -3.330 0.208 RESID 126 (R): 3.883 -0.489 -2.080 -0.226 -0.336 -0.332 RESID 127 (L): -2.618 0.178 -1.282 -3.858 -0.701 0.019 RESID 128 (D): 0.033 -0.240 -3.342 -2.746 -5.017 0.595 RESID 129 (Y): -1.248 -0.580 -4.072 -1.111 -1.629 -0.870 RESID 130 (Q): -4.654 -0.612 -3.277 -2.850 -1.622 -2.206 RESID 132 (P): ----- -0.191 -2.500 -2.120 -3.552 ----- RESID 133 (G): -4.910 ----- -2.273 -2.039 ----- -0.595 RESID 134 (Q): -4.344 -0.259 -2.768 0.084 -4.671 -0.658 RESID 135 (D): -3.891 -0.342 -2.542 -2.870 -5.051 0.158 RESID 136 (M): -2.869 -0.251 -2.586 -1.685 -1.772 -0.304 RESID 137 (S): 2.373 -0.227 -1.343 -2.023 -1.691 0.433 RESID 138 (G): 3.949 ----- -3.165 -1.643 ----- 1.675 RESID 139 (T): 0.576 -0.186 -5.526 -3.068 -2.942 0.431 RESID 140 (L): 2.978 -0.519 -3.490 -2.300 -6.087 -0.330 RESID 141 (D): 3.445 -0.118 -4.240 -2.426 -2.555 -0.158 RESID 142 (L): -1.717 -0.230 -3.673 -1.417 -0.088 -0.182 RESID 143 (D): -7.837 0.290 -3.155 -5.017 -4.729 0.749 RESID 144 (N): 3.590 0.081 -2.320 -3.731 -2.073 -0.194 RESID 145 (I): 1.711 -0.525 -3.176 -2.368 -4.787 0.806 RESID 146 (D): -0.669 -0.230 -3.274 -1.911 -0.239 0.153 RESID 147 (S): -4.186 0.004 -2.738 -3.616 -4.356 0.087 RESID 148 (I): -6.711 0.168 -2.195 -3.256 -3.113 -0.361 RESID 149 (H): -4.183 0.935 -0.490 -2.538 -0.348 -0.075 RESID 150 (F): -5.387 -0.010 -2.588 0.392 -1.006 -0.582 RESID 151 (M): 0.000 -0.889 -5.062 -2.261 -3.572 0.183 RESID 152 (Y): -2.102 0.591 -2.546 -1.854 -0.359 -2.612 RESID 153 (A): -4.041 -0.182 -1.521 -2.961 0.252 2.091 RESID 154 (N): -0.955 0.212 0.062 -2.885 -3.910 0.297 RESID 155 (N): 0.686 -0.158 -1.932 -2.973 -4.411 -0.146 RESID 156 (K): -1.349 -0.042 -1.784 -2.030 -4.213 -0.446 RESID 157 (S): 1.275 0.301 -4.958 -2.819 -1.244 -0.155 RESID 158 (G): 0.078 ----- -3.502 -2.237 ----- -1.884 RESID 159 (K): -3.722 0.007 -2.477 -2.386 -2.132 -0.768 RESID 160 (F): 2.110 0.067 -4.497 -3.406 -3.519 -0.112 RESID 161 (V): 6.068 -0.093 -3.950 -2.763 -3.194 0.156 RESID 162 (V): 0.287 0.133 -3.190 -4.061 -2.512 -0.505 RESID 163 (D): -5.616 0.031 -2.527 -3.706 -2.512 -0.336 RESID 164 (N): 1.519 -0.090 -4.139 -2.252 -1.671 0.680 RESID 165 (I): -2.128 0.731 -1.972 -3.139 -2.247 0.481 RESID 166 (K): 2.070 -0.122 -4.380 -1.782 -2.144 0.602 RESID 167 (L): -0.362 -0.594 -3.297 -3.336 -3.206 -0.257 RESID 168 (I): -1.567 0.013 -0.918 -2.073 -2.906 -0.676 RESID 169 (G): 4.420 ----- -3.409 -3.158 ----- 0.257 RESID 170 (A): -1.709 -0.483 -1.428 -2.421 -5.067 0.024 RESID 171 (L): -0.756 -0.535 -1.726 -2.863 -0.720 -0.211 DATA CS_STAT_INFO N RMS: 3.548 ppm Count: 160 Average Difference: 0.209 +/- 3.553 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 184 Average Difference: 0.108 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 3.010 ppm Count: 166 Average Difference: 2.793 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 2.840 ppm Count: 166 Average Difference: 2.595 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 3.042 ppm Count: 146 Average Difference: 2.617 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 160 Average Difference: 0.034 +/- 0.637 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 122.364 -3.453 RESID 2 (A): HA 4.038 4.038 5.160 -1.122 RESID 2 (A): C 173.886 173.886 176.464 -2.578 RESID 2 (A): CA 48.021 48.021 51.918 -3.897 RESID 2 (A): CB 19.688 19.688 20.229 -0.541 RESID 2 (A): H 9.493 9.493 8.764 0.729 RESID 5 (V): N 119.415 119.415 118.424 0.991 RESID 5 (V): HA 4.069 4.069 3.958 0.111 RESID 5 (V): C 173.798 173.798 176.762 -2.964 RESID 5 (V): CA 59.682 59.682 63.282 -3.600 RESID 5 (V): CB 29.997 29.997 32.172 -2.175 RESID 5 (V): H 7.656 7.656 7.824 -0.168 RESID 6 (G): N 112.487 112.487 115.762 -3.275 RESID 6 (G): C 170.516 170.516 172.745 -2.229 RESID 6 (G): CA 43.067 43.067 44.797 -1.730 RESID 6 (G): H 8.680 8.680 7.954 0.727 RESID 7 (E): N 117.326 117.326 119.920 -2.594 RESID 7 (E): HA 5.244 5.244 4.731 0.513 RESID 7 (E): C 172.529 172.529 175.862 -3.333 RESID 7 (E): CA 52.023 52.023 55.405 -3.382 RESID 7 (E): CB 31.125 31.125 30.634 0.491 RESID 7 (E): H 7.947 7.947 8.250 -0.303 RESID 8 (K): N 122.590 122.590 122.906 -0.316 RESID 8 (K): HA 4.168 4.168 4.654 -0.486 RESID 8 (K): C 171.730 171.730 174.856 -3.126 RESID 8 (K): CA 52.385 52.385 55.467 -3.082 RESID 8 (K): CB 32.800 32.800 35.508 -2.708 RESID 8 (K): H 8.231 8.231 8.974 -0.743 RESID 9 (M): N 128.561 128.561 122.669 5.892 RESID 9 (M): HA 4.307 4.307 4.566 -0.259 RESID 9 (M): C 172.803 172.803 175.272 -2.469 RESID 9 (M): CA 52.889 52.889 56.224 -3.336 RESID 9 (M): CB 27.937 27.937 32.792 -4.855 RESID 9 (M): H 8.911 8.911 8.465 0.446 RESID 10 (L): N 129.819 129.819 121.702 8.117 RESID 10 (L): HA 4.529 4.529 4.479 0.050 RESID 10 (L): C 174.825 174.825 177.428 -2.603 RESID 10 (L): CA 53.397 53.397 55.416 -2.019 RESID 10 (L): CB 40.054 40.054 43.191 -3.138 RESID 10 (L): H 9.648 9.648 8.632 1.016 RESID 11 (D): N 115.392 115.392 115.616 -0.224 RESID 11 (D): HA 4.544 4.544 4.753 -0.209 RESID 11 (D): C 170.600 170.600 174.023 -3.423 RESID 11 (D): CA 53.030 53.030 53.172 -0.142 RESID 11 (D): CB 39.845 39.845 43.665 -3.820 RESID 11 (D): H 7.998 7.998 7.619 0.379 RESID 12 (D): N 124.013 124.013 119.822 4.191 RESID 12 (D): HA 4.660 4.660 4.792 -0.132 RESID 12 (D): C 174.882 174.882 176.672 -1.790 RESID 12 (D): CA 50.115 50.115 53.671 -3.556 RESID 12 (D): CB 37.821 37.821 41.994 -4.173 RESID 12 (D): H 7.883 7.883 8.607 -0.724 RESID 13 (F): N 117.201 117.201 116.141 1.060 RESID 13 (F): HA 4.053 4.053 4.164 -0.111 RESID 13 (F): C 171.859 171.859 175.270 -3.411 RESID 13 (F): CA 58.666 58.666 59.039 -0.373 RESID 13 (F): CB 31.854 31.854 36.331 -4.477 RESID 13 (F): H 9.163 9.163 8.352 0.811 RESID 14 (E): N 112.860 112.860 117.734 -4.874 RESID 14 (E): HA 4.851 4.851 4.287 0.564 RESID 14 (E): C 175.090 175.090 176.540 -1.450 RESID 14 (E): CA 51.695 51.695 56.954 -5.259 RESID 14 (E): CB 24.660 24.660 29.247 -4.587 RESID 14 (E): H 7.999 7.999 8.403 -0.404 RESID 15 (G): N 110.114 110.114 108.742 1.372 RESID 15 (G): C 171.456 171.456 173.488 -2.032 RESID 15 (G): CA 41.552 41.552 44.738 -3.186 RESID 15 (G): H 7.933 7.933 8.092 -0.159 RESID 16 (V): N 121.850 121.850 121.890 -0.040 RESID 16 (V): HA 4.038 4.038 4.239 -0.201 RESID 16 (V): C 172.975 172.975 175.820 -2.845 RESID 16 (V): CA 59.093 59.093 62.368 -3.275 RESID 16 (V): CB 29.945 29.945 32.391 -2.446 RESID 16 (V): H 8.122 8.122 8.254 -0.132 RESID 17 (L): N 124.314 124.314 127.622 -3.308 RESID 17 (L): HA 4.663 4.663 4.696 -0.033 RESID 17 (L): C 174.567 174.567 176.837 -2.270 RESID 17 (L): CA 52.524 52.524 54.901 -2.377 RESID 17 (L): CB 38.660 38.660 42.294 -3.634 RESID 17 (L): H 8.406 8.406 8.550 -0.144 RESID 18 (N): N 127.412 127.412 122.727 4.685 RESID 18 (N): HA 4.871 4.871 4.728 0.143 RESID 18 (N): C 171.344 171.344 175.261 -3.917 RESID 18 (N): CA 50.842 50.842 52.857 -2.015 RESID 18 (N): CB 36.763 36.763 38.789 -2.026 RESID 18 (N): H 9.816 9.816 8.654 1.162 RESID 19 (W): N 119.781 119.781 120.855 -1.074 RESID 19 (W): HA 4.839 4.839 4.975 -0.136 RESID 19 (W): C 174.849 174.849 176.926 -2.077 RESID 19 (W): CA 55.103 55.103 56.803 -1.700 RESID 19 (W): CB 27.089 27.089 30.195 -3.106 RESID 19 (W): H 6.885 6.885 7.810 -0.925 RESID 20 (G): N 113.314 113.314 110.596 2.718 RESID 20 (G): C 171.151 171.151 173.230 -2.079 RESID 20 (G): CA 40.888 40.888 44.368 -3.480 RESID 20 (G): H 9.462 9.462 8.901 0.561 RESID 21 (S): N 115.038 115.038 121.150 -6.112 RESID 21 (S): HA 5.475 5.475 5.154 0.321 RESID 21 (S): C 170.160 170.160 173.721 -3.561 RESID 21 (S): CA 55.822 55.822 57.388 -1.566 RESID 21 (S): CB 63.809 63.809 65.764 -1.955 RESID 21 (S): H 8.859 8.859 8.570 0.289 RESID 22 (Y): N 118.021 118.021 121.110 -3.089 RESID 22 (Y): HA 5.101 5.101 5.007 0.094 RESID 22 (Y): C 170.458 170.458 173.504 -3.046 RESID 22 (Y): CA 53.421 53.421 56.281 -2.860 RESID 22 (Y): CB 37.562 37.562 41.239 -3.677 RESID 22 (Y): H 8.649 8.649 9.088 -0.439 RESID 23 (S): N 109.482 109.482 116.658 -7.176 RESID 23 (S): HA 4.678 4.678 5.524 -0.846 RESID 23 (S): C 169.706 169.706 172.795 -3.089 RESID 23 (S): CA 55.522 55.522 57.255 -1.733 RESID 23 (S): CB 62.032 62.032 66.998 -4.965 RESID 23 (S): H 8.313 8.313 8.385 -0.072 RESID 24 (G): N 103.259 103.259 107.360 -4.101 RESID 24 (G): C 170.001 170.001 172.997 -2.996 RESID 24 (G): CA 42.577 42.577 44.358 -1.782 RESID 24 (G): H 7.126 7.126 8.323 -1.197 RESID 25 (E): N 116.189 116.189 119.745 -3.556 RESID 25 (E): HA 3.900 3.900 3.871 0.029 RESID 25 (E): C 173.537 173.537 177.114 -3.577 RESID 25 (E): CA 53.365 53.365 56.947 -3.582 RESID 25 (E): CB 24.862 24.862 27.692 -2.830 RESID 25 (E): H 8.893 8.893 8.773 0.120 RESID 26 (G): N 106.643 106.643 103.532 3.111 RESID 26 (G): C 171.415 171.415 174.097 -2.682 RESID 26 (G): CA 42.936 42.936 44.971 -2.035 RESID 26 (G): H 8.354 8.354 8.606 -0.252 RESID 27 (A): N 123.381 123.381 122.747 0.634 RESID 27 (A): HA 4.460 4.460 4.417 0.043 RESID 27 (A): C 174.027 174.027 175.992 -1.965 RESID 27 (A): CA 49.327 49.327 52.405 -3.078 RESID 27 (A): CB 17.239 17.239 20.474 -3.235 RESID 27 (A): H 6.985 6.985 7.403 -0.418 RESID 28 (K): N 117.403 117.403 119.283 -1.880 RESID 28 (K): HA 4.670 4.670 4.757 -0.087 RESID 28 (K): C 171.111 171.111 174.643 -3.532 RESID 28 (K): CA 52.179 52.179 55.028 -2.849 RESID 28 (K): CB 34.430 34.430 37.108 -2.678 RESID 28 (K): H 8.514 8.514 8.569 -0.055 RESID 29 (V): N 117.856 117.856 122.499 -4.643 RESID 29 (V): HA 5.059 5.059 4.314 0.745 RESID 29 (V): C 169.490 169.490 174.251 -4.761 RESID 29 (V): CA 56.865 56.865 59.474 -2.609 RESID 29 (V): CB 31.220 31.220 34.956 -3.736 RESID 29 (V): H 8.222 8.222 8.399 -0.177 RESID 30 (S): N 120.606 120.606 120.775 -0.169 RESID 30 (S): HA 4.782 4.782 4.599 0.183 RESID 30 (S): C 170.056 170.056 172.641 -2.585 RESID 30 (S): CA 54.210 54.210 57.677 -3.467 RESID 30 (S): CB 62.973 62.973 63.721 -0.748 RESID 30 (S): H 8.616 8.616 7.994 0.622 RESID 31 (T): N 112.519 112.519 123.312 -10.793 RESID 31 (T): HA 5.458 5.458 5.168 0.290 RESID 31 (T): C 171.658 171.658 173.601 -1.943 RESID 31 (T): CA 55.997 55.997 60.996 -4.999 RESID 31 (T): CB 69.505 69.505 70.296 -0.791 RESID 31 (T): H 8.289 8.289 8.189 0.100 RESID 32 (K): N 119.281 119.281 123.762 -4.481 RESID 32 (K): HA 4.516 4.516 4.619 -0.103 RESID 32 (K): C 171.474 171.474 174.308 -2.834 RESID 32 (K): CA 52.702 52.702 54.633 -1.931 RESID 32 (K): CB 33.801 33.801 34.372 -0.571 RESID 32 (K): H 8.338 8.338 8.926 -0.588 RESID 33 (I): N 124.191 124.191 121.724 2.467 RESID 33 (I): HA 4.784 4.784 4.933 -0.149 RESID 33 (I): C 173.484 173.484 176.672 -3.188 RESID 33 (I): CA 57.117 57.117 60.311 -3.194 RESID 33 (I): CB 33.215 33.215 37.839 -4.624 RESID 33 (I): H 8.600 8.600 8.451 0.149 RESID 34 (V): N 121.673 121.673 123.749 -2.076 RESID 34 (V): HA 4.634 4.634 4.636 -0.002 RESID 34 (V): C 172.431 172.431 174.694 -2.263 RESID 34 (V): CA 56.386 56.386 59.615 -3.229 RESID 34 (V): CB 33.771 33.771 34.418 -0.647 RESID 34 (V): H 8.290 8.290 8.833 -0.543 RESID 35 (S): N 115.567 115.567 116.158 -0.591 RESID 35 (S): HA 4.383 4.383 4.624 -0.241 RESID 35 (S): C 171.802 171.802 174.929 -3.127 RESID 35 (S): CA 58.272 58.272 59.486 -1.214 RESID 35 (S): CB 60.316 60.316 63.538 -3.222 RESID 35 (S): H 8.211 8.211 8.418 -0.207 RESID 36 (G): N 113.901 113.901 112.009 1.892 RESID 36 (G): C 170.141 170.141 173.537 -3.396 RESID 36 (G): CA 40.427 40.427 43.310 -2.883 RESID 36 (G): H 9.139 9.139 8.551 0.588 RESID 37 (K): N 129.295 129.295 118.863 10.432 RESID 37 (K): HA 3.157 3.157 3.396 -0.239 RESID 37 (K): C 174.767 174.767 176.698 -1.931 RESID 37 (K): CA 55.258 55.258 57.376 -2.118 RESID 37 (K): CB 29.133 29.133 31.688 -2.555 RESID 37 (K): H 8.397 8.397 8.203 0.194 RESID 38 (T): N 109.702 109.702 113.509 -3.807 RESID 38 (T): HA 4.187 4.187 4.394 -0.207 RESID 38 (T): C 171.554 171.554 173.575 -2.021 RESID 38 (T): CA 56.978 56.978 61.839 -4.861 RESID 38 (T): CB 67.587 67.587 70.508 -2.921 RESID 38 (T): H 7.329 7.329 8.086 -0.757 RESID 39 (G): C 172.157 172.157 174.065 -1.908 RESID 39 (G): CA 43.730 43.730 45.897 -2.167 RESID 40 (N): N 129.447 129.447 122.733 6.714 RESID 40 (N): HA 5.328 5.328 5.331 -0.003 RESID 40 (N): C 173.472 173.472 175.487 -2.015 RESID 40 (N): CA 50.075 50.075 53.655 -3.580 RESID 40 (N): CB 37.921 37.921 40.639 -2.718 RESID 40 (N): H 10.806 10.806 8.870 1.936 RESID 41 (G): N 111.071 111.071 106.430 4.641 RESID 41 (G): C 166.402 166.402 171.862 -5.460 RESID 41 (G): CA 41.543 41.543 44.688 -3.146 RESID 41 (G): H 9.527 9.527 8.718 0.809 RESID 42 (M): N 118.852 118.852 119.515 -0.663 RESID 42 (M): HA 4.664 4.664 5.074 -0.410 RESID 42 (M): C 170.893 170.893 173.658 -2.765 RESID 42 (M): CA 51.269 51.269 53.989 -2.720 RESID 42 (M): CB 33.077 33.077 35.422 -2.345 RESID 42 (M): H 7.365 7.365 8.027 -0.662 RESID 43 (E): N 128.010 128.010 125.909 2.101 RESID 43 (E): HA 4.660 4.660 5.158 -0.498 RESID 43 (E): C 172.450 172.450 174.352 -1.902 RESID 43 (E): CA 51.351 51.351 54.163 -2.812 RESID 43 (E): CB 30.098 30.098 34.202 -4.104 RESID 43 (E): H 9.209 9.209 8.950 0.259 RESID 44 (V): N 131.323 131.323 124.027 7.296 RESID 44 (V): HA 4.158 4.158 4.588 -0.430 RESID 44 (V): C 171.459 171.459 174.114 -2.655 RESID 44 (V): CA 58.082 58.082 59.886 -1.804 RESID 44 (V): CB 28.634 28.634 34.363 -5.729 RESID 44 (V): H 8.875 8.875 8.510 0.365 RESID 45 (S): N 120.580 120.580 118.513 2.067 RESID 45 (S): HA 4.765 4.765 4.579 0.186 RESID 45 (S): C 170.275 170.275 173.497 -3.222 RESID 45 (S): CA 53.422 53.422 56.704 -3.282 RESID 45 (S): CB 61.255 61.255 63.747 -2.492 RESID 45 (S): H 8.367 8.367 7.948 0.419 RESID 46 (Y): N 123.307 123.307 127.377 -4.070 RESID 46 (Y): HA 5.102 5.102 4.643 0.459 RESID 46 (Y): C 171.426 171.426 175.605 -4.179 RESID 46 (Y): CA 52.054 52.054 57.006 -4.952 RESID 46 (Y): CB 37.217 37.217 40.345 -3.128 RESID 46 (Y): H 8.334 8.334 8.873 -0.539 RESID 47 (T): N 118.464 118.464 118.404 0.060 RESID 47 (T): HA 4.588 4.588 4.594 -0.006 RESID 47 (T): C 171.383 171.383 173.652 -2.269 RESID 47 (T): CA 57.858 57.858 61.620 -3.762 RESID 47 (T): CB 68.591 68.591 71.341 -2.750 RESID 47 (T): H 8.787 8.787 8.872 -0.085 RESID 48 (G): N 112.382 112.382 112.389 -0.007 RESID 48 (G): C 170.390 170.390 172.454 -2.064 RESID 48 (G): CA 42.053 42.053 43.882 -1.829 RESID 48 (G): H 7.539 7.539 8.607 -1.068 RESID 49 (T): N 106.661 106.661 110.319 -3.658 RESID 49 (T): HA 4.706 4.706 4.494 0.212 RESID 49 (T): C 172.345 172.345 175.266 -2.921 RESID 49 (T): CA 57.111 57.111 60.757 -3.646 RESID 49 (T): CB 69.501 69.501 71.085 -1.584 RESID 49 (T): H 7.897 7.897 7.540 0.357 RESID 50 (T): N 118.387 118.387 114.336 4.051 RESID 50 (T): HA 3.909 3.909 4.084 -0.175 RESID 50 (T): C 172.491 172.491 174.618 -2.127 RESID 50 (T): CA 64.451 64.451 65.032 -0.581 RESID 50 (T): CB 66.225 66.225 68.786 -2.561 RESID 50 (T): H 8.739 8.739 8.551 0.188 RESID 51 (D): N 117.881 117.881 118.844 -0.963 RESID 51 (D): HA 4.800 4.800 4.861 -0.061 RESID 51 (D): C 172.713 172.713 176.082 -3.369 RESID 51 (D): CA 52.027 52.027 52.914 -0.887 RESID 51 (D): CB 38.434 38.434 41.996 -3.562 RESID 51 (D): H 8.562 8.562 8.354 0.208 RESID 52 (G): N 107.214 107.214 108.054 -0.840 RESID 52 (G): C 169.555 169.555 173.654 -4.099 RESID 52 (G): CA 42.765 42.765 45.136 -2.371 RESID 52 (G): H 7.486 7.486 7.545 -0.059 RESID 53 (Y): N 112.696 112.696 115.625 -2.929 RESID 53 (Y): HA 3.384 3.384 3.956 -0.572 RESID 53 (Y): C 168.920 168.920 173.262 -4.342 RESID 53 (Y): CA 51.826 51.826 55.376 -3.550 RESID 53 (Y): CB 38.843 38.843 40.105 -1.262 RESID 53 (Y): H 6.745 6.745 7.572 -0.827 RESID 54 (W): N 112.565 112.565 117.742 -5.177 RESID 54 (W): HA 5.176 5.176 5.743 -0.567 RESID 54 (W): C 170.886 170.886 174.306 -3.420 RESID 54 (W): CA 52.083 52.083 56.040 -3.957 RESID 54 (W): CB 29.623 29.623 33.126 -3.503 RESID 54 (W): H 6.210 6.210 8.024 -1.814 RESID 55 (G): N 108.401 108.401 106.446 1.955 RESID 55 (G): C 167.661 167.661 171.731 -4.070 RESID 55 (G): CA 43.201 43.201 46.080 -2.879 RESID 55 (G): H 8.512 8.512 9.190 -0.678 RESID 56 (T): N 113.411 113.411 115.040 -1.629 RESID 56 (T): HA 5.692 5.692 5.122 0.570 RESID 56 (T): C 170.091 170.091 172.696 -2.605 RESID 56 (T): CA 56.843 56.843 61.307 -4.464 RESID 56 (T): CB 68.755 68.755 71.412 -2.657 RESID 56 (T): H 9.346 9.346 8.744 0.602 RESID 57 (V): N 123.444 123.444 126.378 -2.934 RESID 57 (V): HA 5.286 5.286 4.652 0.634 RESID 57 (V): C 168.948 168.948 173.988 -5.040 RESID 57 (V): CA 55.687 55.687 60.978 -5.291 RESID 57 (V): CB 33.066 33.066 35.238 -2.172 RESID 57 (V): H 8.773 8.773 8.800 -0.027 RESID 58 (Y): N 130.962 130.962 128.037 2.925 RESID 58 (Y): HA 4.399 4.399 4.349 0.050 RESID 58 (Y): C 171.811 171.811 173.470 -1.659 RESID 58 (Y): CA 50.946 50.946 55.620 -4.674 RESID 58 (Y): CB 34.494 34.494 40.386 -5.892 RESID 58 (Y): H 8.446 8.446 8.782 -0.336 RESID 59 (S): N 122.943 122.943 121.638 1.305 RESID 59 (S): HA 4.106 4.106 4.586 -0.480 RESID 59 (S): C 170.628 170.628 173.686 -3.058 RESID 59 (S): CA 55.201 55.201 56.767 -1.565 RESID 59 (S): CB 59.629 59.629 63.606 -3.977 RESID 59 (S): H 8.134 8.134 8.292 -0.158 RESID 60 (L): N 127.052 127.052 130.289 -3.237 RESID 60 (L): HA 3.962 3.962 4.865 -0.903 RESID 60 (L): C 174.212 174.212 176.098 -1.886 RESID 60 (L): CA 49.918 49.918 52.659 -2.741 RESID 60 (L): CB 39.095 39.095 42.386 -3.291 RESID 60 (L): H 7.663 7.663 8.054 -0.391 RESID 61 (P): HA 4.356 4.356 4.328 0.028 RESID 61 (P): C 173.235 173.235 177.100 -3.865 RESID 61 (P): CA 61.138 61.138 64.414 -3.276 RESID 61 (P): CB 29.071 29.071 32.147 -3.076 RESID 62 (D): N 115.716 115.716 118.309 -2.593 RESID 62 (D): HA 4.601 4.601 4.678 -0.077 RESID 62 (D): C 172.630 172.630 176.062 -3.432 RESID 62 (D): CA 50.488 50.488 53.768 -3.280 RESID 62 (D): CB 39.854 39.854 40.795 -0.941 RESID 62 (D): H 6.803 6.803 8.155 -1.352 RESID 63 (G): N 112.661 112.661 109.868 2.793 RESID 63 (G): C 170.109 170.109 172.363 -2.254 RESID 63 (G): CA 42.805 42.805 45.010 -2.205 RESID 63 (G): H 8.317 8.317 8.619 -0.302 RESID 64 (D): N 114.863 114.863 122.624 -7.761 RESID 64 (D): HA 5.097 5.097 4.987 0.110 RESID 64 (D): C 174.212 174.212 174.867 -0.655 RESID 64 (D): CA 49.918 49.918 52.774 -2.856 RESID 64 (D): CB 36.885 36.885 41.348 -4.463 RESID 64 (D): H 7.648 7.648 7.957 -0.309 RESID 65 (W): N 130.890 130.890 123.578 7.312 RESID 65 (W): HA 5.181 5.181 4.805 0.376 RESID 65 (W): C 173.655 173.655 176.923 -3.268 RESID 65 (W): CA 51.834 51.834 56.311 -4.477 RESID 65 (W): CB 26.485 26.485 30.062 -3.577 RESID 65 (W): H 9.555 9.555 8.656 0.899 RESID 66 (S): N 113.932 113.932 115.332 -1.400 RESID 66 (S): HA 3.824 3.824 4.064 -0.240 RESID 66 (S): CA 59.471 59.471 60.642 -1.171 RESID 66 (S): CB 60.352 60.352 63.006 -2.654 RESID 66 (S): H 8.376 8.376 7.884 0.492 RESID 67 (K): C 172.533 172.533 177.354 -4.821 RESID 68 (W): N 121.153 121.153 112.501 8.652 RESID 68 (W): HA 4.920 4.920 4.789 0.131 RESID 68 (W): C 171.727 171.727 174.270 -2.543 RESID 68 (W): CA 53.278 53.278 56.477 -3.199 RESID 68 (W): CB 33.263 33.263 29.472 3.791 RESID 68 (W): H 7.864 7.864 7.214 0.650 RESID 69 (L): C 175.012 175.012 176.764 -1.752 RESID 69 (L): CA 53.408 53.408 55.243 -1.835 RESID 69 (L): CB 43.978 43.978 42.314 1.664 RESID 70 (K): N 117.211 117.211 121.832 -4.621 RESID 70 (K): HA 4.200 4.200 4.487 -0.287 RESID 70 (K): C 169.739 169.739 174.647 -4.908 RESID 70 (K): CA 50.494 50.494 54.317 -3.823 RESID 70 (K): CB 34.661 34.661 36.493 -1.832 RESID 70 (K): H 8.154 8.154 7.911 0.243 RESID 71 (I): N 118.421 118.421 120.618 -2.197 RESID 71 (I): HA 5.020 5.020 4.703 0.317 RESID 71 (I): C 169.064 169.064 174.301 -5.237 RESID 71 (I): CA 55.070 55.070 59.364 -4.295 RESID 71 (I): CB 39.510 39.510 40.907 -1.397 RESID 71 (I): H 7.637 7.637 8.063 -0.426 RESID 72 (S): N 120.731 120.731 121.045 -0.314 RESID 72 (S): HA 5.685 5.685 5.439 0.246 RESID 72 (S): C 170.043 170.043 173.066 -3.023 RESID 72 (S): CA 52.116 52.116 56.425 -4.309 RESID 72 (S): CB 63.663 63.663 65.012 -1.349 RESID 72 (S): H 9.067 9.067 8.900 0.167 RESID 73 (F): N 117.217 117.217 121.299 -4.082 RESID 73 (F): HA 5.145 5.145 5.569 -0.424 RESID 73 (F): C 170.129 170.129 173.059 -2.930 RESID 73 (F): CA 53.597 53.597 55.697 -2.100 RESID 73 (F): CB 38.407 38.407 41.332 -2.925 RESID 73 (F): H 7.912 7.912 8.378 -0.466 RESID 74 (D): N 119.911 119.911 120.153 -0.242 RESID 74 (D): HA 5.960 5.960 5.760 0.200 RESID 74 (D): C 173.482 173.482 175.158 -1.676 RESID 74 (D): CA 50.670 50.670 54.065 -3.394 RESID 74 (D): CB 41.225 41.225 44.864 -3.639 RESID 74 (D): H 8.827 8.827 8.962 -0.135 RESID 75 (I): N 121.069 121.069 122.265 -1.196 RESID 75 (I): HA 6.067 6.067 5.402 0.665 RESID 75 (I): C 171.095 171.095 173.359 -2.264 RESID 75 (I): CA 57.461 57.461 59.522 -2.061 RESID 75 (I): CB 41.564 41.564 42.787 -1.223 RESID 75 (I): H 9.550 9.550 9.157 0.393 RESID 76 (K): N 124.463 124.463 126.213 -1.750 RESID 76 (K): HA 4.633 4.633 4.874 -0.241 RESID 76 (K): C 172.004 172.004 174.327 -2.323 RESID 76 (K): CA 53.150 53.150 54.602 -1.452 RESID 76 (K): CB 32.389 32.389 36.359 -3.970 RESID 76 (K): H 8.274 8.274 8.683 -0.409 RESID 77 (S): N 119.033 119.033 118.042 0.991 RESID 77 (S): HA 4.603 4.603 4.970 -0.367 RESID 77 (S): C 172.505 172.505 175.195 -2.690 RESID 77 (S): CA 54.728 54.728 56.860 -2.132 RESID 77 (S): CB 61.565 61.565 64.196 -2.631 RESID 77 (S): H 9.149 9.149 8.578 0.571 RESID 78 (V): N 119.790 119.790 120.051 -0.261 RESID 78 (V): HA 4.182 4.182 4.409 -0.227 RESID 78 (V): C 172.726 172.726 175.143 -2.417 RESID 78 (V): CA 59.438 59.438 61.143 -1.705 RESID 78 (V): CB 29.979 29.979 32.950 -2.971 RESID 78 (V): H 7.955 7.955 8.309 -0.354 RESID 79 (D): N 119.326 119.326 120.180 -0.854 RESID 79 (D): HA 4.548 4.548 4.721 -0.173 RESID 79 (D): C 174.036 174.036 177.391 -3.355 RESID 79 (D): CA 50.812 50.812 53.104 -2.292 RESID 79 (D): CB 38.852 38.852 41.539 -2.688 RESID 79 (D): H 8.067 8.067 7.634 0.433 RESID 80 (G): N 108.328 108.328 108.038 0.290 RESID 80 (G): C 171.629 171.629 174.738 -3.109 RESID 80 (G): CA 42.838 42.838 45.345 -2.507 RESID 80 (G): H 8.210 8.210 8.511 -0.301 RESID 81 (S): N 116.160 116.160 116.786 -0.626 RESID 81 (S): HA 4.377 4.377 4.423 -0.046 RESID 81 (S): C 171.425 171.425 173.678 -2.253 RESID 81 (S): CA 55.327 55.327 58.912 -3.585 RESID 81 (S): CB 61.781 61.781 63.996 -2.216 RESID 81 (S): H 8.026 8.026 7.724 0.302 RESID 82 (A): N 128.179 128.179 123.972 4.207 RESID 82 (A): HA 4.808 4.808 4.619 0.189 RESID 82 (A): C 173.052 173.052 176.186 -3.134 RESID 82 (A): CA 48.797 48.797 51.613 -2.816 RESID 82 (A): CB 16.231 16.231 19.660 -3.429 RESID 82 (A): H 8.575 8.575 8.287 0.288 RESID 83 (N): N 119.957 119.957 117.835 2.122 RESID 83 (N): HA 4.863 4.863 4.677 0.186 RESID 83 (N): C 170.563 170.563 175.306 -4.743 RESID 83 (N): CA 50.517 50.517 53.393 -2.876 RESID 83 (N): CB 38.523 38.523 39.011 -0.488 RESID 83 (N): H 8.181 8.181 8.040 0.141 RESID 84 (E): N 127.466 127.466 120.013 7.453 RESID 84 (E): HA 4.505 4.505 4.554 -0.049 RESID 84 (E): C 171.338 171.338 176.256 -4.918 RESID 84 (E): CA 54.564 54.564 57.127 -2.563 RESID 84 (E): CB 28.437 28.437 30.311 -1.874 RESID 84 (E): H 8.030 8.030 8.470 -0.440 RESID 85 (I): N 117.650 117.650 118.978 -1.328 RESID 85 (I): HA 4.441 4.441 4.561 -0.120 RESID 85 (I): C 171.646 171.646 173.690 -2.044 RESID 85 (I): CA 57.923 57.923 58.889 -0.966 RESID 85 (I): CB 40.072 40.072 41.890 -1.818 RESID 85 (I): H 8.785 8.785 8.765 0.020 RESID 86 (R): N 116.240 116.240 118.551 -2.311 RESID 86 (R): HA 5.223 5.223 5.017 0.206 RESID 86 (R): C 171.571 171.571 175.500 -3.929 RESID 86 (R): CA 52.830 52.830 53.964 -1.134 RESID 86 (R): CB 31.905 31.905 34.045 -2.140 RESID 86 (R): H 9.004 9.004 8.636 0.368 RESID 87 (F): N 123.240 123.240 121.535 1.705 RESID 87 (F): HA 5.283 5.283 5.596 -0.313 RESID 87 (F): C 170.766 170.766 175.592 -4.826 RESID 87 (F): CA 53.640 53.640 56.215 -2.575 RESID 87 (F): CB 39.828 39.828 40.656 -0.828 RESID 87 (F): H 9.078 9.078 8.958 0.120 RESID 88 (M): N 129.716 129.716 120.561 9.155 RESID 88 (M): HA 5.645 5.645 6.032 -0.387 RESID 88 (M): C 170.510 170.510 174.410 -3.900 RESID 88 (M): CA 50.807 50.807 54.991 -4.184 RESID 88 (M): CB 37.032 37.032 37.773 -0.741 RESID 88 (M): H 8.668 8.668 9.679 -1.011 RESID 89 (I): N 124.543 124.543 122.514 2.029 RESID 89 (I): HA 4.319 4.319 5.038 -0.719 RESID 89 (I): C 170.827 170.827 173.795 -2.968 RESID 89 (I): CA 57.785 57.785 59.913 -2.128 RESID 89 (I): CB 38.731 38.731 42.658 -3.927 RESID 89 (I): H 9.092 9.092 9.305 -0.213 RESID 90 (A): N 128.515 128.515 128.537 -0.022 RESID 90 (A): C 175.845 175.845 176.108 -0.263 RESID 90 (A): CA 46.613 46.613 49.783 -3.170 RESID 90 (A): CB 18.115 18.115 20.937 -2.822 RESID 90 (A): H 8.586 8.586 9.042 -0.456 RESID 91 (E): N 121.430 121.430 125.112 -3.682 RESID 91 (E): HA 4.498 4.498 4.263 0.235 RESID 91 (E): C 173.922 173.922 176.349 -2.427 RESID 91 (E): CA 52.879 52.879 55.780 -2.901 RESID 91 (E): CB 29.600 29.600 31.700 -2.100 RESID 91 (E): H 8.567 8.567 8.826 -0.259 RESID 92 (K): N 117.547 117.547 120.831 -3.284 RESID 92 (K): HA 4.162 4.162 4.259 -0.097 RESID 92 (K): C 174.625 174.625 176.611 -1.986 RESID 92 (K): CA 54.194 54.194 56.010 -1.816 RESID 92 (K): CB 30.310 30.310 32.793 -2.483 RESID 92 (K): H 7.811 7.811 8.088 -0.277 RESID 93 (S): N 114.967 114.967 117.731 -2.764 RESID 93 (S): HA 3.991 3.991 4.614 -0.623 RESID 93 (S): C 174.908 174.908 176.308 -1.400 RESID 93 (S): CA 53.457 53.457 57.864 -4.407 RESID 93 (S): CB 61.280 61.280 63.518 -2.238 RESID 93 (S): H 8.003 8.003 8.700 -0.697 RESID 94 (I): N 121.963 121.963 122.885 -0.922 RESID 94 (I): HA 4.213 4.213 4.007 0.206 RESID 94 (I): C 173.932 173.932 176.504 -2.572 RESID 94 (I): CA 60.133 60.133 62.766 -2.633 RESID 94 (I): CB 35.695 35.695 37.990 -2.295 RESID 94 (I): H 9.066 9.066 8.547 0.519 RESID 95 (N): N 117.377 117.377 118.994 -1.617 RESID 95 (N): HA 4.888 4.888 4.779 0.109 RESID 95 (N): C 173.552 173.552 175.871 -2.319 RESID 95 (N): CA 48.970 48.970 53.437 -4.467 RESID 95 (N): CB 36.412 36.412 38.706 -2.294 RESID 95 (N): H 8.017 8.017 8.106 -0.089 RESID 96 (G): N 106.661 106.661 107.151 -0.490 RESID 96 (G): C 170.491 170.491 174.068 -3.577 RESID 96 (G): CA 43.048 43.048 45.842 -2.794 RESID 96 (G): H 7.311 7.311 7.721 -0.410 RESID 97 (V): N 119.605 119.605 121.471 -1.866 RESID 97 (V): HA 4.191 4.191 4.317 -0.126 RESID 97 (V): C 173.482 173.482 176.775 -3.293 RESID 97 (V): CA 58.932 58.932 61.278 -2.346 RESID 97 (V): CB 30.676 30.676 33.139 -2.463 RESID 97 (V): H 7.551 7.551 7.231 0.320 RESID 98 (G): N 115.147 115.147 115.797 -0.650 RESID 98 (G): C 169.827 169.827 173.442 -3.615 RESID 98 (G): CA 42.612 42.612 45.233 -2.621 RESID 98 (G): H 8.655 8.655 8.791 -0.136 RESID 99 (D): N 119.229 119.229 123.228 -3.999 RESID 99 (D): HA 4.465 4.465 4.876 -0.411 RESID 99 (D): C 172.259 172.259 175.077 -2.818 RESID 99 (D): CA 50.287 50.287 54.018 -3.731 RESID 99 (D): CB 38.909 38.909 42.964 -4.055 RESID 99 (D): H 8.530 8.530 8.208 0.322 RESID 100 (G): N 109.038 109.038 106.983 2.055 RESID 100 (G): C 167.303 167.303 172.911 -5.608 RESID 100 (G): CA 39.866 39.866 43.828 -3.962 RESID 100 (G): H 8.065 8.065 8.066 -0.001 RESID 101 (E): N 120.180 120.180 121.018 -0.838 RESID 101 (E): HA 3.977 3.977 4.376 -0.399 RESID 101 (E): C 173.370 173.370 176.837 -3.467 RESID 101 (E): CA 55.141 55.141 57.247 -2.106 RESID 101 (E): CB 30.889 30.889 30.219 0.670 RESID 101 (E): H 8.192 8.192 8.706 -0.514 RESID 102 (H): N 126.644 126.644 125.722 0.922 RESID 102 (H): HA 5.185 5.185 5.163 0.022 RESID 102 (H): C 174.307 174.307 174.746 -0.439 RESID 102 (H): CA 52.679 52.679 55.399 -2.720 RESID 102 (H): CB 33.514 33.514 31.701 1.813 RESID 102 (H): H 9.908 9.908 9.213 0.695 RESID 103 (W): N 125.439 125.439 123.197 2.242 RESID 103 (W): HA 4.816 4.816 5.603 -0.787 RESID 103 (W): C 173.005 173.005 175.012 -2.007 RESID 103 (W): CA 54.621 54.621 56.486 -1.865 RESID 103 (W): CB 28.956 28.956 33.196 -4.240 RESID 103 (W): H 9.098 9.098 9.238 -0.140 RESID 104 (V): N 113.640 113.640 115.601 -1.961 RESID 104 (V): HA 5.936 5.936 5.610 0.326 RESID 104 (V): C 173.157 173.157 173.408 -0.251 RESID 104 (V): CA 57.046 57.046 59.759 -2.713 RESID 104 (V): CB 35.223 35.223 36.056 -0.833 RESID 104 (V): H 10.072 10.072 9.595 0.477 RESID 105 (Y): N 123.214 123.214 124.309 -1.095 RESID 105 (Y): HA 4.445 4.445 4.733 -0.288 RESID 105 (Y): C 171.718 171.718 173.234 -1.516 RESID 105 (Y): CA 56.486 56.486 56.485 0.001 RESID 105 (Y): CB 40.749 40.749 40.190 0.559 RESID 105 (Y): H 9.042 9.042 9.128 -0.086 RESID 106 (S): N 123.621 123.621 124.496 -0.875 RESID 106 (S): HA 5.034 5.034 5.204 -0.170 RESID 106 (S): C 170.101 170.101 173.110 -3.009 RESID 106 (S): CA 56.663 56.663 57.557 -0.895 RESID 106 (S): CB 60.890 60.890 63.974 -3.084 RESID 106 (S): H 7.675 7.675 8.514 -0.839 RESID 107 (I): N 119.859 119.859 119.633 0.226 RESID 107 (I): HA 4.559 4.559 4.434 0.125 RESID 107 (I): C 171.191 171.191 173.014 -1.823 RESID 107 (I): CA 56.820 56.820 58.859 -2.039 RESID 107 (I): CB 39.567 39.567 41.149 -1.582 RESID 107 (I): H 8.755 8.755 8.575 0.180 RESID 108 (T): N 118.462 118.462 112.042 6.420 RESID 108 (T): HA 4.803 4.803 4.819 -0.016 RESID 108 (T): C 170.167 170.167 173.042 -2.875 RESID 108 (T): CA 56.354 56.354 58.566 -2.212 RESID 108 (T): CB 67.243 67.243 69.230 -1.987 RESID 108 (T): H 8.692 8.692 8.083 0.609 RESID 109 (P): HA 4.181 4.181 4.422 -0.241 RESID 109 (P): C 171.335 171.335 175.699 -4.364 RESID 109 (P): CA 59.664 59.664 62.282 -2.618 RESID 109 (P): CB 29.828 29.828 32.517 -2.689 RESID 110 (D): N 123.374 123.374 117.832 5.542 RESID 110 (D): HA 4.971 4.971 4.838 0.133 RESID 110 (D): C 174.045 174.045 176.431 -2.386 RESID 110 (D): CA 49.837 49.837 53.293 -3.456 RESID 110 (D): CB 40.210 40.210 44.986 -4.776 RESID 110 (D): H 8.965 8.965 8.362 0.603 RESID 111 (S): N 112.070 112.070 114.949 -2.879 RESID 111 (S): HA 4.173 4.173 4.535 -0.362 RESID 111 (S): C 171.582 171.582 173.747 -2.165 RESID 111 (S): CA 58.137 58.137 59.399 -1.262 RESID 111 (S): CB 60.860 60.860 63.545 -2.685 RESID 111 (S): H 8.226 8.226 8.553 -0.327 RESID 112 (S): N 116.702 116.702 114.496 2.206 RESID 112 (S): HA 4.682 4.682 4.489 0.193 RESID 112 (S): C 170.184 170.184 173.809 -3.625 RESID 112 (S): CA 53.779 53.779 57.021 -3.242 RESID 112 (S): CB 62.682 62.682 65.081 -2.399 RESID 112 (S): H 7.869 7.869 7.497 0.372 RESID 113 (W): N 120.476 120.476 122.809 -2.333 RESID 113 (W): HA 4.355 4.355 4.645 -0.290 RESID 113 (W): C 174.499 174.499 176.910 -2.411 RESID 113 (W): CA 56.619 56.619 58.231 -1.612 RESID 113 (W): CB 27.001 27.001 30.084 -3.083 RESID 113 (W): H 8.260 8.260 8.575 -0.315 RESID 114 (K): N 123.347 123.347 124.749 -1.402 RESID 114 (K): HA 4.682 4.682 4.783 -0.101 RESID 114 (K): C 172.549 172.549 175.351 -2.802 RESID 114 (K): CA 52.647 52.647 54.860 -2.213 RESID 114 (K): CB 33.929 33.929 35.606 -1.677 RESID 114 (K): H 8.603 8.603 8.829 -0.226 RESID 115 (T): N 120.692 120.692 123.656 -2.964 RESID 115 (T): HA 5.022 5.022 4.671 0.351 RESID 115 (T): C 171.606 171.606 174.243 -2.637 RESID 115 (T): CA 59.400 59.400 62.612 -3.212 RESID 115 (T): CB 66.700 66.700 68.674 -1.974 RESID 115 (T): H 8.618 8.618 8.667 -0.049 RESID 116 (I): N 132.182 132.182 128.560 3.622 RESID 116 (I): HA 3.942 3.942 3.958 -0.016 RESID 116 (I): C 170.665 170.665 174.674 -4.009 RESID 116 (I): CA 56.163 56.163 58.789 -2.626 RESID 116 (I): CB 33.970 33.970 34.888 -0.918 RESID 116 (I): H 9.357 9.357 8.849 0.508 RESID 117 (E): N 124.224 124.224 127.223 -2.999 RESID 117 (E): HA 4.668 4.668 4.922 -0.254 RESID 117 (E): C 173.180 173.180 175.628 -2.448 RESID 117 (E): CA 51.479 51.479 54.944 -3.466 RESID 117 (E): CB 29.301 29.301 30.271 -0.970 RESID 117 (E): H 7.986 7.986 8.146 -0.160 RESID 118 (I): N 125.305 125.305 123.825 1.480 RESID 118 (I): HA 4.207 4.207 4.659 -0.452 RESID 118 (I): C 171.539 171.539 174.192 -2.653 RESID 118 (I): CA 55.340 55.340 57.881 -2.541 RESID 118 (I): CB 37.096 37.096 41.556 -4.460 RESID 118 (I): H 9.208 9.208 8.244 0.964 RESID 119 (P): HA 4.185 4.185 4.410 -0.225 RESID 119 (P): C 176.546 176.546 176.221 0.325 RESID 119 (P): CA 59.165 59.165 62.912 -3.747 RESID 119 (P): CB 28.703 28.703 31.704 -3.001 RESID 120 (F): N 124.941 124.941 112.448 12.493 RESID 120 (F): HA 4.835 4.835 4.194 0.641 RESID 120 (F): C 175.393 175.393 176.391 -0.998 RESID 120 (F): CA 58.828 58.828 58.819 0.009 RESID 120 (F): CB 34.994 34.994 35.931 -0.937 RESID 120 (F): H 8.057 8.057 7.660 0.397 RESID 121 (S): N 110.582 110.582 115.442 -4.860 RESID 121 (S): HA 4.428 4.428 4.436 -0.008 RESID 121 (S): C 173.065 173.065 175.249 -2.184 RESID 121 (S): CA 57.242 57.242 59.758 -2.516 RESID 121 (S): CB 60.389 60.389 62.788 -2.399 RESID 121 (S): H 8.238 8.238 8.333 -0.095 RESID 122 (S): N 117.167 117.167 116.037 1.130 RESID 122 (S): HA 4.720 4.720 4.269 0.451 RESID 122 (S): C 172.145 172.145 174.322 -2.177 RESID 122 (S): CA 57.380 57.380 58.721 -1.341 RESID 122 (S): CB 61.330 61.330 62.699 -1.369 RESID 122 (S): H 8.407 8.407 7.782 0.625 RESID 123 (F): N 119.784 119.784 122.580 -2.796 RESID 123 (F): HA 4.438 4.438 4.932 -0.494 RESID 123 (F): C 173.487 173.487 176.340 -2.853 RESID 123 (F): CA 58.515 58.515 59.679 -1.164 RESID 123 (F): CB 38.214 38.214 39.948 -1.734 RESID 123 (F): H 7.663 7.663 7.681 -0.018 RESID 124 (R): N 120.152 120.152 121.023 -0.871 RESID 124 (R): HA 5.152 5.152 4.936 0.216 RESID 124 (R): C 172.303 172.303 174.930 -2.627 RESID 124 (R): CA 50.922 50.922 54.102 -3.180 RESID 124 (R): CB 30.461 30.461 34.951 -4.490 RESID 124 (R): H 9.095 9.095 9.110 -0.015 RESID 125 (R): N 126.671 126.671 122.514 4.157 RESID 125 (R): HA 2.688 2.688 3.960 -1.272 RESID 125 (R): C 174.177 174.177 175.972 -1.795 RESID 125 (R): CA 54.626 54.626 55.825 -1.199 RESID 125 (R): CB 27.081 27.081 30.633 -3.552 RESID 125 (R): H 8.485 8.485 8.328 0.157 RESID 126 (R): N 126.533 126.533 124.631 1.902 RESID 126 (R): HA 3.742 3.742 4.291 -0.549 RESID 126 (R): C 173.837 173.837 175.573 -1.736 RESID 126 (R): CA 55.420 55.420 56.433 -1.013 RESID 126 (R): CB 29.413 29.413 30.478 -1.065 RESID 126 (R): H 7.756 7.756 8.203 -0.447 RESID 127 (L): N 124.291 124.291 125.856 -1.565 RESID 127 (L): HA 4.411 4.411 4.429 -0.018 RESID 127 (L): C 175.632 175.632 177.356 -1.724 RESID 127 (L): CA 52.824 52.824 55.569 -2.745 RESID 127 (L): CB 40.994 40.994 42.006 -1.012 RESID 127 (L): H 8.746 8.746 8.450 0.296 RESID 128 (D): N 116.139 116.139 118.565 -2.426 RESID 128 (D): HA 4.346 4.346 4.568 -0.222 RESID 128 (D): C 172.299 172.299 175.736 -3.437 RESID 128 (D): CA 52.295 52.295 55.154 -2.859 RESID 128 (D): CB 36.198 36.198 41.527 -5.329 RESID 128 (D): H 8.923 8.923 8.168 0.755 RESID 129 (Y): N 119.358 119.358 118.238 1.120 RESID 129 (Y): HA 4.158 4.158 4.612 -0.454 RESID 129 (Y): C 169.718 169.718 172.955 -3.237 RESID 129 (Y): CA 56.097 56.097 57.289 -1.192 RESID 129 (Y): CB 38.202 38.202 40.071 -1.869 RESID 129 (Y): H 6.808 6.808 7.412 -0.604 RESID 130 (Q): N 121.192 121.192 121.317 -0.125 RESID 130 (Q): HA 3.665 3.665 3.990 -0.325 RESID 130 (Q): C 170.005 170.005 172.775 -2.770 RESID 130 (Q): CA 49.525 49.525 52.746 -3.221 RESID 130 (Q): CB 29.471 29.471 31.506 -2.035 RESID 130 (Q): H 6.138 6.138 7.599 -1.461 RESID 132 (P): HA 4.202 4.202 4.271 -0.069 RESID 132 (P): C 175.618 175.618 177.451 -1.833 RESID 132 (P): CA 61.875 61.875 64.511 -2.636 RESID 132 (P): CB 28.813 28.813 31.795 -2.982 RESID 133 (G): N 104.622 104.622 108.083 -3.461 RESID 133 (G): C 170.992 170.992 173.819 -2.827 RESID 133 (G): CA 42.218 42.218 44.272 -2.054 RESID 133 (G): H 8.204 8.204 8.701 -0.497 RESID 134 (Q): N 116.451 116.451 120.557 -4.106 RESID 134 (Q): HA 4.167 4.167 4.215 -0.048 RESID 134 (Q): C 172.738 172.738 175.657 -2.919 RESID 134 (Q): CA 53.658 53.658 55.861 -2.203 RESID 134 (Q): CB 24.577 24.577 28.883 -4.306 RESID 134 (Q): H 7.066 7.066 7.481 -0.415 RESID 135 (D): N 118.307 118.307 122.531 -4.224 RESID 135 (D): HA 4.153 4.153 4.456 -0.303 RESID 135 (D): C 174.168 174.168 176.236 -2.068 RESID 135 (D): CA 51.528 51.528 54.205 -2.677 RESID 135 (D): CB 36.519 36.519 40.610 -4.091 RESID 135 (D): H 8.722 8.722 8.719 0.003 RESID 136 (M): N 114.437 114.437 115.421 -0.984 RESID 136 (M): HA 3.852 3.852 4.121 -0.269 RESID 136 (M): C 174.110 174.110 175.712 -1.602 RESID 136 (M): CA 54.294 54.294 56.547 -2.253 RESID 136 (M): CB 29.105 29.105 30.324 -1.219 RESID 136 (M): H 7.380 7.380 8.055 -0.675 RESID 137 (S): N 118.197 118.197 115.771 2.426 RESID 137 (S): HA 4.183 4.183 4.547 -0.364 RESID 137 (S): C 174.679 174.679 176.413 -1.734 RESID 137 (S): CA 57.691 57.691 59.408 -1.717 RESID 137 (S): CB 62.156 62.156 64.523 -2.367 RESID 137 (S): H 9.002 9.002 8.055 0.947 RESID 138 (G): N 114.627 114.627 112.988 1.639 RESID 138 (G): C 170.740 170.740 173.841 -3.101 RESID 138 (G): CA 44.014 44.014 45.991 -1.977 RESID 138 (G): H 10.464 10.464 8.570 1.894 RESID 139 (T): N 112.487 112.487 115.531 -3.044 RESID 139 (T): HA 4.316 4.316 4.710 -0.394 RESID 139 (T): C 167.706 167.706 173.304 -5.598 RESID 139 (T): CA 56.872 56.872 61.243 -4.371 RESID 139 (T): CB 68.681 68.681 71.526 -2.845 RESID 139 (T): H 8.316 8.316 7.989 0.327 RESID 140 (L): N 129.766 129.766 126.836 2.930 RESID 140 (L): HA 3.541 3.541 4.104 -0.563 RESID 140 (L): C 171.936 171.936 176.017 -4.081 RESID 140 (L): CA 50.995 50.995 53.919 -2.924 RESID 140 (L): CB 35.512 35.512 42.133 -6.621 RESID 140 (L): H 7.781 7.781 7.969 -0.188 RESID 141 (D): N 132.063 132.063 129.235 2.828 RESID 141 (D): HA 4.484 4.484 4.710 -0.226 RESID 141 (D): C 171.901 171.901 176.462 -4.561 RESID 141 (D): CA 51.431 51.431 53.936 -2.505 RESID 141 (D): CB 38.219 38.219 40.791 -2.572 RESID 141 (D): H 8.954 8.954 8.629 0.325 RESID 142 (L): N 122.475 122.475 123.221 -0.746 RESID 142 (L): HA 3.540 3.540 3.650 -0.110 RESID 142 (L): C 172.708 172.708 177.450 -4.742 RESID 142 (L): CA 53.629 53.629 57.454 -3.825 RESID 142 (L): CB 39.628 39.628 41.738 -2.110 RESID 142 (L): H 7.702 7.702 7.969 -0.267 RESID 143 (D): N 112.399 112.399 117.867 -5.468 RESID 143 (D): HA 4.718 4.718 4.289 0.429 RESID 143 (D): C 173.424 173.424 175.693 -2.269 RESID 143 (D): CA 50.882 50.882 55.258 -4.376 RESID 143 (D): CB 37.017 37.017 40.776 -3.759 RESID 143 (D): H 8.253 8.253 8.164 0.089 RESID 144 (N): N 120.693 120.693 117.845 2.848 RESID 144 (N): HA 4.881 4.881 4.701 0.180 RESID 144 (N): C 171.019 171.019 173.255 -2.236 RESID 144 (N): CA 49.153 49.153 52.373 -3.220 RESID 144 (N): CB 37.920 37.920 39.515 -1.595 RESID 144 (N): H 7.681 7.681 7.674 0.007 RESID 145 (I): N 122.946 122.946 120.436 2.510 RESID 145 (I): HA 3.597 3.597 4.115 -0.518 RESID 145 (I): C 172.200 172.200 175.035 -2.835 RESID 145 (I): CA 57.637 57.637 59.167 -1.530 RESID 145 (I): CB 32.982 32.982 38.646 -5.664 RESID 145 (I): H 8.703 8.703 8.094 0.609 RESID 146 (D): N 125.274 125.274 125.310 -0.036 RESID 146 (D): HA 4.431 4.431 4.663 -0.232 RESID 146 (D): C 172.775 172.775 175.866 -3.091 RESID 146 (D): CA 53.026 53.026 55.532 -2.506 RESID 146 (D): CB 43.625 43.625 43.768 -0.143 RESID 146 (D): H 9.194 9.194 8.820 0.374 RESID 147 (S): N 108.415 108.415 113.054 -4.639 RESID 147 (S): HA 4.851 4.851 5.224 -0.373 RESID 147 (S): C 169.692 169.692 172.714 -3.022 RESID 147 (S): CA 54.325 54.325 57.761 -3.436 RESID 147 (S): CB 62.346 62.346 67.464 -5.118 RESID 147 (S): H 7.765 7.765 8.097 -0.332 RESID 148 (I): N 109.704 109.704 116.182 -6.478 RESID 148 (I): HA 5.463 5.463 5.250 0.213 RESID 148 (I): C 171.705 171.705 173.987 -2.282 RESID 148 (I): CA 56.312 56.312 59.566 -3.254 RESID 148 (I): CB 38.556 38.556 41.514 -2.958 RESID 148 (I): H 7.831 7.831 8.849 -1.018 RESID 149 (H): N 118.204 118.204 121.780 -3.576 RESID 149 (H): HA 6.324 6.324 5.646 0.678 RESID 149 (H): C 174.039 174.039 174.351 -0.312 RESID 149 (H): CA 51.670 51.670 54.172 -2.502 RESID 149 (H): CB 33.792 33.792 34.903 -1.111 RESID 149 (H): H 9.155 9.155 9.313 -0.158 RESID 150 (F): N 116.683 116.683 121.150 -4.467 RESID 150 (F): HA 5.295 5.295 5.599 -0.304 RESID 150 (F): C 172.559 172.559 174.775 -2.216 RESID 150 (F): CA 56.294 56.294 56.234 0.060 RESID 150 (F): CB 39.053 39.053 40.958 -1.905 RESID 150 (F): H 8.623 8.623 9.293 -0.670 RESID 151 (M): N 119.683 119.683 119.268 0.415 RESID 151 (M): HA 4.459 4.459 5.480 -1.021 RESID 151 (M): C 170.023 170.023 175.310 -5.287 RESID 151 (M): CA 51.942 51.942 53.084 -1.141 RESID 151 (M): CB 34.707 34.707 37.620 -2.913 RESID 151 (M): H 9.610 9.610 9.532 0.078 RESID 152 (Y): N 116.891 116.891 118.372 -1.481 RESID 152 (Y): HA 3.877 3.877 3.086 0.791 RESID 152 (Y): C 171.384 171.384 174.099 -2.715 RESID 152 (Y): CA 55.106 55.106 57.165 -2.059 RESID 152 (Y): CB 36.669 36.669 37.645 -0.976 RESID 152 (Y): H 6.114 6.114 8.458 -2.344 RESID 153 (A): N 121.133 121.133 123.703 -2.570 RESID 153 (A): HA 3.950 3.950 4.108 -0.158 RESID 153 (A): C 173.685 173.685 175.479 -1.794 RESID 153 (A): CA 48.918 48.918 51.656 -2.738 RESID 153 (A): CB 19.782 19.782 20.106 -0.324 RESID 153 (A): H 9.909 9.909 8.633 1.276 RESID 154 (N): N 114.548 114.548 114.833 -0.285 RESID 154 (N): HA 4.997 4.997 4.766 0.231 RESID 154 (N): C 173.122 173.122 173.866 -0.744 RESID 154 (N): CA 49.762 49.762 52.210 -2.448 RESID 154 (N): CB 36.515 36.515 38.535 -2.020 RESID 154 (N): H 7.961 7.961 7.770 0.191 RESID 155 (N): N 116.529 116.529 116.113 0.416 RESID 155 (N): HA 4.729 4.729 4.768 -0.038 RESID 155 (N): C 172.429 172.429 175.301 -2.872 RESID 155 (N): CA 50.297 50.297 53.725 -3.428 RESID 155 (N): CB 35.044 35.044 38.962 -3.918 RESID 155 (N): H 8.504 8.504 8.711 -0.207 RESID 156 (K): N 119.037 119.037 120.921 -1.884 RESID 156 (K): HA 4.542 4.542 4.611 -0.069 RESID 156 (K): C 173.806 173.806 175.903 -2.097 RESID 156 (K): CA 53.672 53.672 55.010 -1.338 RESID 156 (K): CB 30.240 30.240 33.791 -3.551 RESID 156 (K): H 8.163 8.163 7.801 0.362 RESID 157 (S): N 115.687 115.687 114.434 1.253 RESID 157 (S): HA 4.846 4.846 4.615 0.231 RESID 157 (S): C 169.662 169.662 173.970 -4.308 RESID 157 (S): CA 55.522 55.522 57.775 -2.253 RESID 157 (S): CB 62.860 62.860 64.888 -2.028 RESID 157 (S): H 8.170 8.170 8.398 -0.228 RESID 158 (G): N 108.011 108.011 108.503 -0.492 RESID 158 (G): C 168.077 168.077 171.544 -3.467 RESID 158 (G): CA 43.379 43.379 45.630 -2.251 RESID 158 (G): H 6.737 6.737 8.557 -1.820 RESID 159 (K): N 116.527 116.527 119.723 -3.196 RESID 159 (K): HA 5.322 5.322 5.494 -0.172 RESID 159 (K): C 172.738 172.738 175.085 -2.347 RESID 159 (K): CA 52.823 52.823 54.822 -1.999 RESID 159 (K): CB 34.410 34.410 36.456 -2.046 RESID 159 (K): H 7.692 7.692 8.699 -1.007 RESID 160 (F): N 121.737 121.737 119.068 2.669 RESID 160 (F): HA 5.307 5.307 5.323 -0.016 RESID 160 (F): C 167.848 167.848 172.409 -4.561 RESID 160 (F): CA 53.005 53.005 56.168 -3.163 RESID 160 (F): CB 38.936 38.936 42.632 -3.696 RESID 160 (F): H 8.645 8.645 8.699 -0.054 RESID 161 (V): N 119.613 119.613 114.296 5.317 RESID 161 (V): HA 5.163 5.163 5.252 -0.089 RESID 161 (V): C 170.425 170.425 174.259 -3.834 RESID 161 (V): CA 56.417 56.417 59.251 -2.834 RESID 161 (V): CB 31.741 31.741 34.947 -3.206 RESID 161 (V): H 9.139 9.139 9.118 0.021 RESID 162 (V): N 121.100 121.100 121.521 -0.421 RESID 162 (V): HA 5.772 5.772 5.580 0.192 RESID 162 (V): C 170.672 170.672 173.915 -3.243 RESID 162 (V): CA 55.473 55.473 59.556 -4.083 RESID 162 (V): CB 33.586 33.586 35.706 -2.120 RESID 162 (V): H 8.260 8.260 8.852 -0.592 RESID 163 (D): N 119.011 119.011 126.044 -7.033 RESID 163 (D): HA 5.400 5.400 5.459 -0.059 RESID 163 (D): C 172.263 172.263 174.712 -2.449 RESID 163 (D): CA 49.125 49.125 52.733 -3.608 RESID 163 (D): CB 42.234 42.234 44.113 -1.879 RESID 163 (D): H 9.062 9.062 9.364 -0.302 RESID 164 (N): N 117.226 117.226 115.822 1.404 RESID 164 (N): HA 4.477 4.477 4.602 -0.125 RESID 164 (N): C 170.700 170.700 175.104 -4.404 RESID 164 (N): CA 52.415 52.415 54.727 -2.312 RESID 164 (N): CB 35.103 35.103 37.061 -1.958 RESID 164 (N): H 9.715 9.715 9.012 0.703 RESID 165 (I): N 118.386 118.386 120.055 -1.669 RESID 165 (I): HA 5.254 5.254 4.510 0.744 RESID 165 (I): C 173.072 173.072 175.375 -2.303 RESID 165 (I): CA 58.897 58.897 62.174 -3.277 RESID 165 (I): CB 34.943 34.943 37.157 -2.214 RESID 165 (I): H 8.526 8.526 7.563 0.963 RESID 166 (K): N 127.554 127.554 125.581 1.973 RESID 166 (K): HA 4.978 4.978 5.097 -0.119 RESID 166 (K): C 170.066 170.066 174.456 -4.390 RESID 166 (K): CA 52.194 52.194 54.249 -2.055 RESID 166 (K): CB 34.833 34.833 36.866 -2.033 RESID 166 (K): H 9.791 9.791 9.210 0.581 RESID 167 (L): N 120.406 120.406 120.759 -0.353 RESID 167 (L): HA 4.620 4.620 5.368 -0.748 RESID 167 (L): C 173.552 173.552 176.529 -2.977 RESID 167 (L): CA 50.392 50.392 53.366 -2.974 RESID 167 (L): CB 40.368 40.368 44.142 -3.774 RESID 167 (L): H 8.376 8.376 8.697 -0.321 RESID 168 (I): N 116.200 116.200 116.366 -0.166 RESID 168 (I): HA 4.806 4.806 4.752 0.054 RESID 168 (I): C 173.581 173.581 175.241 -1.660 RESID 168 (I): CA 57.129 57.129 58.566 -1.437 RESID 168 (I): CB 38.594 38.594 41.106 -2.512 RESID 168 (I): H 8.332 8.332 8.857 -0.525 RESID 169 (G): N 113.856 113.856 110.248 3.608 RESID 169 (G): C 169.165 169.165 173.749 -4.584 RESID 169 (G): CA 42.752 42.752 43.950 -1.198 RESID 169 (G): H 8.731 8.731 8.859 -0.128 RESID 170 (A): N 123.523 123.523 122.639 0.884 RESID 170 (A): HA 4.104 4.104 4.286 -0.182 RESID 170 (A): C 175.017 175.017 177.347 -2.330 RESID 170 (A): CA 49.114 49.114 52.812 -3.698 RESID 170 (A): CB 16.804 16.804 18.726 -1.922 RESID 170 (A): H 8.240 8.240 8.203 0.037 RESID 171 (L): N 122.226 122.226 123.865 -1.639 RESID 171 (L): HA 4.182 4.182 4.556 -0.374 RESID 171 (L): C 174.354 174.354 175.657 -1.303 RESID 171 (L): CA 52.417 52.417 55.272 -2.855 RESID 171 (L): CB 39.826 39.826 42.810 -2.984 RESID 171 (L): H 8.044 8.044 8.306 -0.262 N HA C CA CB H RESID 5 (V): 0.991 0.111 -2.964 -3.600 -2.175 -0.168 RESID 6 (G): -3.275 ----- -2.229 -1.730 ----- 0.727 RESID 7 (E): -2.594 0.513 -3.333 -3.382 0.491 -0.303 RESID 8 (K): -0.316 -0.486 -3.126 -3.082 -2.708 -0.743 RESID 9 (M): 5.892 -0.259 -2.469 -3.336 -4.855 0.446 RESID 10 (L): 8.117 0.050 -2.603 -2.019 -3.138 1.016 RESID 11 (D): -0.224 -0.209 -3.423 -0.142 -3.820 0.379 RESID 12 (D): 4.191 -0.132 -1.790 -3.556 -4.173 -0.724 RESID 13 (F): 1.060 -0.111 -3.411 -0.373 -4.477 0.811 RESID 14 (E): -4.874 0.564 -1.450 -5.259 -4.587 -0.404 RESID 15 (G): 1.372 ----- -2.032 -3.186 ----- -0.159 RESID 16 (V): -0.040 -0.201 -2.845 -3.275 -2.446 -0.132 RESID 17 (L): -3.308 -0.033 -2.270 -2.377 -3.634 -0.144 RESID 18 (N): 4.685 0.143 -3.917 -2.015 -2.026 1.162 RESID 19 (W): -1.074 -0.136 -2.077 -1.700 -3.106 -0.925 RESID 20 (G): 2.718 ----- -2.079 -3.480 ----- 0.561 RESID 21 (S): -6.112 0.321 -3.561 -1.566 -1.955 0.289 RESID 22 (Y): -3.089 0.094 -3.046 -2.860 -3.677 -0.439 RESID 23 (S): -7.176 -0.846 -3.089 -1.733 -4.965 -0.072 RESID 24 (G): -4.101 ----- -2.996 -1.782 ----- -1.197 RESID 25 (E): -3.556 0.029 -3.577 -3.582 -2.830 0.120 RESID 26 (G): 3.111 ----- -2.682 -2.035 ----- -0.252 RESID 27 (A): 0.634 0.043 -1.965 -3.078 -3.235 -0.418 RESID 28 (K): -1.880 -0.087 -3.532 -2.849 -2.678 -0.055 RESID 29 (V): -4.643 0.745 -4.761 -2.609 -3.736 -0.177 RESID 30 (S): -0.169 0.183 -2.585 -3.467 -0.748 0.622 RESID 31 (T): -10.793 0.290 -1.943 -4.999 -0.791 0.100 RESID 32 (K): -4.481 -0.103 -2.834 -1.931 -0.571 -0.588 RESID 33 (I): 2.467 -0.149 -3.188 -3.194 -4.624 0.149 RESID 34 (V): -2.076 -0.002 -2.263 -3.229 -0.647 -0.543 RESID 35 (S): -0.591 -0.241 -3.127 -1.214 -3.222 -0.207 RESID 36 (G): 1.892 ----- -3.396 -2.883 ----- 0.588 RESID 37 (K): 10.432 -0.239 -1.931 -2.118 -2.555 0.194 RESID 38 (T): -3.807 -0.207 -2.021 -4.861 -2.921 -0.757 RESID 39 (G): ----- ----- -1.908 -2.167 ----- ----- RESID 40 (N): 6.714 -0.003 -2.015 -3.580 -2.718 1.936 RESID 41 (G): 4.641 ----- -5.460 -3.146 ----- 0.809 RESID 42 (M): -0.663 -0.410 -2.765 -2.720 -2.345 -0.662 RESID 43 (E): 2.101 -0.498 -1.902 -2.812 -4.104 0.259 RESID 44 (V): 7.296 -0.430 -2.655 -1.804 -5.729 0.365 RESID 45 (S): 2.067 0.186 -3.222 -3.282 -2.492 0.419 RESID 46 (Y): -4.070 0.459 -4.179 -4.952 -3.128 -0.539 RESID 47 (T): 0.060 -0.006 -2.269 -3.762 -2.750 -0.085 RESID 48 (G): -0.007 ----- -2.064 -1.829 ----- -1.068 RESID 49 (T): -3.658 0.212 -2.921 -3.646 -1.584 0.357 RESID 50 (T): 4.051 -0.175 -2.127 -0.581 -2.561 0.188 RESID 51 (D): -0.963 -0.061 -3.369 -0.887 -3.562 0.208 RESID 52 (G): -0.840 ----- -4.099 -2.371 ----- -0.059 RESID 53 (Y): -2.929 -0.572 -4.342 -3.550 -1.262 -0.827 RESID 54 (W): -5.177 -0.567 -3.420 -3.957 -3.503 -1.814 RESID 55 (G): 1.955 ----- -4.070 -2.879 ----- -0.678 RESID 56 (T): -1.629 0.570 -2.605 -4.464 -2.657 0.602 RESID 57 (V): -2.934 0.634 -5.040 -5.291 -2.172 -0.027 RESID 58 (Y): 2.925 0.050 -1.659 -4.674 -5.892 -0.336 RESID 59 (S): 1.305 -0.480 -3.058 -1.565 -3.977 -0.158 RESID 60 (L): -3.237 -0.903 -1.886 -2.741 -3.291 -0.391 RESID 61 (P): ----- 0.028 -3.865 -3.276 -3.076 ----- RESID 62 (D): -2.593 -0.077 -3.432 -3.280 -0.941 -1.352 RESID 63 (G): 2.793 ----- -2.254 -2.205 ----- -0.302 RESID 64 (D): -7.761 0.110 -0.655 -2.856 -4.463 -0.309 RESID 65 (W): 7.312 0.376 -3.268 -4.477 -3.577 0.899 RESID 66 (S): -1.400 -0.240 ----- -1.171 -2.654 0.492 RESID 67 (K): ----- ----- -4.821 ----- ----- ----- RESID 68 (W): 8.652 0.131 -2.543 -3.199 3.791 0.650 RESID 69 (L): ----- ----- -1.752 -1.835 1.664 ----- RESID 70 (K): -4.621 -0.287 -4.908 -3.823 -1.832 0.243 RESID 71 (I): -2.197 0.317 -5.237 -4.295 -1.397 -0.426 RESID 72 (S): -0.314 0.246 -3.023 -4.309 -1.349 0.167 RESID 73 (F): -4.082 -0.424 -2.930 -2.100 -2.925 -0.466 RESID 74 (D): -0.242 0.200 -1.676 -3.394 -3.639 -0.135 RESID 75 (I): -1.196 0.665 -2.264 -2.061 -1.223 0.393 RESID 76 (K): -1.750 -0.241 -2.323 -1.452 -3.970 -0.409 RESID 77 (S): 0.991 -0.367 -2.690 -2.132 -2.631 0.571 RESID 78 (V): -0.261 -0.227 -2.417 -1.705 -2.971 -0.354 RESID 79 (D): -0.854 -0.173 -3.355 -2.292 -2.688 0.433 RESID 80 (G): 0.290 ----- -3.109 -2.507 ----- -0.301 RESID 81 (S): -0.626 -0.046 -2.253 -3.585 -2.216 0.302 RESID 82 (A): 4.207 0.189 -3.134 -2.816 -3.429 0.288 RESID 83 (N): 2.122 0.186 -4.743 -2.876 -0.488 0.141 RESID 84 (E): 7.453 -0.049 -4.918 -2.563 -1.874 -0.440 RESID 85 (I): -1.328 -0.120 -2.044 -0.966 -1.818 0.020 RESID 86 (R): -2.311 0.206 -3.929 -1.134 -2.140 0.368 RESID 87 (F): 1.705 -0.313 -4.826 -2.575 -0.828 0.120 RESID 88 (M): 9.155 -0.387 -3.900 -4.184 -0.741 -1.011 RESID 89 (I): 2.029 -0.719 -2.968 -2.128 -3.927 -0.213 RESID 90 (A): -0.022 ----- -0.263 -3.170 -2.822 -0.456 RESID 91 (E): -3.682 0.235 -2.427 -2.901 -2.100 -0.259 RESID 92 (K): -3.284 -0.097 -1.986 -1.816 -2.483 -0.277 RESID 93 (S): -2.764 -0.623 -1.400 -4.407 -2.238 -0.697 RESID 94 (I): -0.922 0.206 -2.572 -2.633 -2.295 0.519 RESID 95 (N): -1.617 0.109 -2.319 -4.467 -2.294 -0.089 RESID 96 (G): -0.490 ----- -3.577 -2.794 ----- -0.410 RESID 97 (V): -1.866 -0.126 -3.293 -2.346 -2.463 0.320 RESID 98 (G): -0.650 ----- -3.615 -2.621 ----- -0.136 RESID 99 (D): -3.999 -0.411 -2.818 -3.731 -4.055 0.322 RESID 100 (G): 2.055 ----- -5.608 -3.962 ----- -0.001 RESID 101 (E): -0.838 -0.399 -3.467 -2.106 0.670 -0.514 RESID 102 (H): 0.922 0.022 -0.439 -2.720 1.813 0.695 RESID 103 (W): 2.242 -0.787 -2.007 -1.865 -4.240 -0.140 RESID 104 (V): -1.961 0.326 -0.251 -2.713 -0.833 0.477 RESID 105 (Y): -1.095 -0.288 -1.516 0.001 0.559 -0.086 RESID 106 (S): -0.875 -0.170 -3.009 -0.895 -3.084 -0.839 RESID 107 (I): 0.226 0.125 -1.823 -2.039 -1.582 0.180 RESID 108 (T): 6.420 -0.016 -2.875 -2.212 -1.987 0.609 RESID 109 (P): ----- -0.241 -4.364 -2.618 -2.689 ----- RESID 110 (D): 5.542 0.133 -2.386 -3.456 -4.776 0.603 RESID 111 (S): -2.879 -0.362 -2.165 -1.262 -2.685 -0.327 RESID 112 (S): 2.206 0.193 -3.625 -3.242 -2.399 0.372 RESID 113 (W): -2.333 -0.290 -2.411 -1.612 -3.083 -0.315 RESID 114 (K): -1.402 -0.101 -2.802 -2.213 -1.677 -0.226 RESID 115 (T): -2.964 0.351 -2.637 -3.212 -1.974 -0.049 RESID 116 (I): 3.622 -0.016 -4.009 -2.626 -0.918 0.508 RESID 117 (E): -2.999 -0.254 -2.448 -3.466 -0.970 -0.160 RESID 118 (I): 1.480 -0.452 -2.653 -2.541 -4.460 0.964 RESID 119 (P): ----- -0.225 0.325 -3.747 -3.001 ----- RESID 120 (F): 12.493 0.641 -0.998 0.009 -0.937 0.397 RESID 121 (S): -4.860 -0.008 -2.184 -2.516 -2.399 -0.095 RESID 122 (S): 1.130 0.451 -2.177 -1.341 -1.369 0.625 RESID 123 (F): -2.796 -0.494 -2.853 -1.164 -1.734 -0.018 RESID 124 (R): -0.871 0.216 -2.627 -3.180 -4.490 -0.015 RESID 125 (R): 4.157 -1.272 -1.795 -1.199 -3.552 0.157 RESID 126 (R): 1.902 -0.549 -1.736 -1.013 -1.065 -0.447 RESID 127 (L): -1.565 -0.018 -1.724 -2.745 -1.012 0.296 RESID 128 (D): -2.426 -0.222 -3.437 -2.859 -5.329 0.755 RESID 129 (Y): 1.120 -0.454 -3.237 -1.192 -1.869 -0.604 RESID 130 (Q): -0.125 -0.325 -2.770 -3.221 -2.035 -1.461 RESID 132 (P): ----- -0.069 -1.833 -2.636 -2.982 ----- RESID 133 (G): -3.461 ----- -2.827 -2.054 ----- -0.497 RESID 134 (Q): -4.106 -0.048 -2.919 -2.203 -4.306 -0.415 RESID 135 (D): -4.224 -0.303 -2.068 -2.677 -4.091 0.003 RESID 136 (M): -0.984 -0.269 -1.602 -2.253 -1.219 -0.675 RESID 137 (S): 2.426 -0.364 -1.734 -1.717 -2.367 0.947 RESID 138 (G): 1.639 ----- -3.101 -1.977 ----- 1.894 RESID 139 (T): -3.044 -0.394 -5.598 -4.371 -2.845 0.327 RESID 140 (L): 2.930 -0.563 -4.081 -2.924 -6.621 -0.188 RESID 141 (D): 2.828 -0.226 -4.561 -2.505 -2.572 0.325 RESID 142 (L): -0.746 -0.110 -4.742 -3.825 -2.110 -0.267 RESID 143 (D): -5.468 0.429 -2.269 -4.376 -3.759 0.089 RESID 144 (N): 2.848 0.180 -2.236 -3.220 -1.595 0.007 RESID 145 (I): 2.510 -0.518 -2.835 -1.530 -5.664 0.609 RESID 146 (D): -0.036 -0.232 -3.091 -2.506 -0.143 0.374 RESID 147 (S): -4.639 -0.373 -3.022 -3.436 -5.118 -0.332 RESID 148 (I): -6.478 0.213 -2.282 -3.254 -2.958 -1.018 RESID 149 (H): -3.576 0.678 -0.312 -2.502 -1.111 -0.158 RESID 150 (F): -4.467 -0.304 -2.216 0.060 -1.905 -0.670 RESID 151 (M): 0.415 -1.021 -5.287 -1.141 -2.913 0.078 RESID 152 (Y): -1.481 0.791 -2.715 -2.059 -0.976 -2.344 RESID 153 (A): -2.570 -0.158 -1.794 -2.738 -0.324 1.276 RESID 154 (N): -0.285 0.231 -0.744 -2.448 -2.020 0.191 RESID 155 (N): 0.416 -0.038 -2.872 -3.428 -3.918 -0.207 RESID 156 (K): -1.884 -0.069 -2.097 -1.338 -3.551 0.362 RESID 157 (S): 1.253 0.231 -4.308 -2.253 -2.028 -0.228 RESID 158 (G): -0.492 ----- -3.467 -2.251 ----- -1.820 RESID 159 (K): -3.196 -0.172 -2.347 -1.999 -2.046 -1.007 RESID 160 (F): 2.669 -0.016 -4.561 -3.163 -3.696 -0.054 RESID 161 (V): 5.317 -0.089 -3.834 -2.834 -3.206 0.021 RESID 162 (V): -0.421 0.192 -3.243 -4.083 -2.120 -0.592 RESID 163 (D): -7.033 -0.059 -2.449 -3.608 -1.879 -0.302 RESID 164 (N): 1.404 -0.125 -4.404 -2.312 -1.958 0.703 RESID 165 (I): -1.669 0.744 -2.303 -3.277 -2.214 0.963 RESID 166 (K): 1.973 -0.119 -4.390 -2.055 -2.033 0.581 RESID 167 (L): -0.353 -0.748 -2.977 -2.974 -3.774 -0.321 RESID 168 (I): -0.166 0.054 -1.660 -1.437 -2.512 -0.525 RESID 169 (G): 3.608 ----- -4.584 -1.198 ----- -0.128 RESID 170 (A): 0.884 -0.182 -2.330 -3.698 -1.922 0.037 RESID 171 (L): -1.639 -0.374 -1.303 -2.855 -2.984 -0.262 DATA CS_STAT_INFO N RMS: 3.631 ppm Count: 160 Average Difference: 0.218 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 184 Average Difference: 0.095 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 3.040 ppm Count: 166 Average Difference: 2.833 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 2.865 ppm Count: 166 Average Difference: 2.657 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 2.934 ppm Count: 146 Average Difference: 2.512 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 160 Average Difference: 0.036 +/- 0.621 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 123.574 -4.663 RESID 2 (A): HA 4.038 4.038 4.618 -0.580 RESID 2 (A): C 173.886 173.886 176.915 -3.029 RESID 2 (A): CA 48.021 48.021 51.475 -3.454 RESID 2 (A): CB 19.688 19.688 19.582 0.106 RESID 2 (A): H 9.493 9.493 8.055 1.438 RESID 5 (V): N 119.415 119.415 112.985 6.430 RESID 5 (V): HA 4.069 4.069 4.442 -0.373 RESID 5 (V): C 173.798 173.798 175.832 -2.034 RESID 5 (V): CA 59.682 59.682 61.398 -1.716 RESID 5 (V): CB 29.997 29.997 32.689 -2.692 RESID 5 (V): H 7.656 7.656 7.927 -0.271 RESID 6 (G): N 112.487 112.487 108.311 4.176 RESID 6 (G): C 170.516 170.516 173.745 -3.229 RESID 6 (G): CA 43.067 43.067 43.861 -0.794 RESID 6 (G): H 8.680 8.680 7.843 0.837 RESID 7 (E): N 117.326 117.326 120.003 -2.677 RESID 7 (E): HA 5.244 5.244 5.008 0.236 RESID 7 (E): C 172.529 172.529 176.204 -3.675 RESID 7 (E): CA 52.023 52.023 55.773 -3.750 RESID 7 (E): CB 31.125 31.125 30.460 0.665 RESID 7 (E): H 7.947 7.947 8.199 -0.252 RESID 8 (K): N 122.590 122.590 122.000 0.590 RESID 8 (K): HA 4.168 4.168 4.862 -0.694 RESID 8 (K): C 171.730 171.730 175.288 -3.558 RESID 8 (K): CA 52.385 52.385 55.132 -2.747 RESID 8 (K): CB 32.800 32.800 36.617 -3.817 RESID 8 (K): H 8.231 8.231 8.927 -0.696 RESID 9 (M): N 128.561 128.561 121.439 7.122 RESID 9 (M): HA 4.307 4.307 4.467 -0.160 RESID 9 (M): C 172.803 172.803 175.255 -2.452 RESID 9 (M): CA 52.889 52.889 57.017 -4.128 RESID 9 (M): CB 27.937 27.937 33.733 -5.796 RESID 9 (M): H 8.911 8.911 8.827 0.084 RESID 10 (L): N 129.819 129.819 119.317 10.502 RESID 10 (L): HA 4.529 4.529 4.581 -0.052 RESID 10 (L): C 174.825 174.825 176.537 -1.712 RESID 10 (L): CA 53.397 53.397 55.415 -2.018 RESID 10 (L): CB 40.054 40.054 43.398 -3.344 RESID 10 (L): H 9.648 9.648 8.721 0.927 RESID 11 (D): N 115.392 115.392 115.798 -0.406 RESID 11 (D): HA 4.544 4.544 4.711 -0.167 RESID 11 (D): C 170.600 170.600 173.681 -3.081 RESID 11 (D): CA 53.030 53.030 53.788 -0.758 RESID 11 (D): CB 39.845 39.845 43.637 -3.792 RESID 11 (D): H 7.998 7.998 7.735 0.263 RESID 12 (D): N 124.013 124.013 119.805 4.208 RESID 12 (D): HA 4.660 4.660 4.665 -0.005 RESID 12 (D): C 174.882 174.882 175.959 -1.077 RESID 12 (D): CA 50.115 50.115 53.275 -3.160 RESID 12 (D): CB 37.821 37.821 41.792 -3.971 RESID 12 (D): H 7.883 7.883 8.580 -0.697 RESID 13 (F): N 117.201 117.201 115.935 1.266 RESID 13 (F): HA 4.053 4.053 4.145 -0.092 RESID 13 (F): C 171.859 171.859 175.985 -4.126 RESID 13 (F): CA 58.666 58.666 59.049 -0.383 RESID 13 (F): CB 31.854 31.854 36.675 -4.821 RESID 13 (F): H 9.163 9.163 7.809 1.354 RESID 14 (E): N 112.860 112.860 118.918 -6.058 RESID 14 (E): HA 4.851 4.851 4.276 0.575 RESID 14 (E): C 175.090 175.090 177.517 -2.427 RESID 14 (E): CA 51.695 51.695 58.288 -6.593 RESID 14 (E): CB 24.660 24.660 29.366 -4.706 RESID 14 (E): H 7.999 7.999 8.400 -0.401 RESID 15 (G): N 110.114 110.114 104.544 5.570 RESID 15 (G): C 171.456 171.456 173.944 -2.488 RESID 15 (G): CA 41.552 41.552 45.753 -4.201 RESID 15 (G): H 7.933 7.933 8.482 -0.549 RESID 16 (V): N 121.850 121.850 120.959 0.891 RESID 16 (V): HA 4.038 4.038 4.193 -0.155 RESID 16 (V): C 172.975 172.975 174.935 -1.960 RESID 16 (V): CA 59.093 59.093 62.034 -2.941 RESID 16 (V): CB 29.945 29.945 32.449 -2.504 RESID 16 (V): H 8.122 8.122 7.817 0.305 RESID 17 (L): N 124.314 124.314 125.656 -1.342 RESID 17 (L): HA 4.663 4.663 4.734 -0.071 RESID 17 (L): C 174.567 174.567 176.680 -2.113 RESID 17 (L): CA 52.524 52.524 55.250 -2.726 RESID 17 (L): CB 38.660 38.660 42.193 -3.533 RESID 17 (L): H 8.406 8.406 8.292 0.114 RESID 18 (N): N 127.412 127.412 123.828 3.584 RESID 18 (N): HA 4.871 4.871 4.816 0.055 RESID 18 (N): C 171.344 171.344 175.402 -4.058 RESID 18 (N): CA 50.842 50.842 52.713 -1.871 RESID 18 (N): CB 36.763 36.763 38.904 -2.141 RESID 18 (N): H 9.816 9.816 8.924 0.892 RESID 19 (W): N 119.781 119.781 120.824 -1.043 RESID 19 (W): HA 4.839 4.839 4.973 -0.134 RESID 19 (W): C 174.849 174.849 177.164 -2.315 RESID 19 (W): CA 55.103 55.103 57.825 -2.721 RESID 19 (W): CB 27.089 27.089 29.914 -2.825 RESID 19 (W): H 6.885 6.885 7.796 -0.911 RESID 20 (G): N 113.314 113.314 107.843 5.471 RESID 20 (G): C 171.151 171.151 172.505 -1.354 RESID 20 (G): CA 40.888 40.888 44.937 -4.049 RESID 20 (G): H 9.462 9.462 8.573 0.889 RESID 21 (S): N 115.038 115.038 115.966 -0.928 RESID 21 (S): HA 5.475 5.475 5.251 0.224 RESID 21 (S): C 170.160 170.160 173.823 -3.663 RESID 21 (S): CA 55.822 55.822 57.634 -1.812 RESID 21 (S): CB 63.809 63.809 66.362 -2.553 RESID 21 (S): H 8.859 8.859 8.494 0.365 RESID 22 (Y): N 118.021 118.021 119.871 -1.850 RESID 22 (Y): HA 5.101 5.101 5.065 0.036 RESID 22 (Y): C 170.458 170.458 173.412 -2.954 RESID 22 (Y): CA 53.421 53.421 56.332 -2.911 RESID 22 (Y): CB 37.562 37.562 40.726 -3.164 RESID 22 (Y): H 8.649 8.649 8.804 -0.155 RESID 23 (S): N 109.482 109.482 115.384 -5.902 RESID 23 (S): HA 4.678 4.678 5.025 -0.347 RESID 23 (S): C 169.706 169.706 173.892 -4.186 RESID 23 (S): CA 55.522 55.522 56.512 -0.990 RESID 23 (S): CB 62.032 62.032 66.799 -4.767 RESID 23 (S): H 8.313 8.313 8.275 0.038 RESID 24 (G): N 103.259 103.259 107.403 -4.144 RESID 24 (G): C 170.001 170.001 174.565 -4.564 RESID 24 (G): CA 42.577 42.577 44.267 -1.690 RESID 24 (G): H 7.126 7.126 7.767 -0.641 RESID 25 (E): N 116.189 116.189 117.914 -1.725 RESID 25 (E): HA 3.900 3.900 4.340 -0.440 RESID 25 (E): C 173.537 173.537 177.708 -4.171 RESID 25 (E): CA 53.365 53.365 57.392 -4.027 RESID 25 (E): CB 24.862 24.862 29.963 -5.101 RESID 25 (E): H 8.893 8.893 8.610 0.283 RESID 26 (G): N 106.643 106.643 106.757 -0.114 RESID 26 (G): C 171.415 171.415 173.976 -2.561 RESID 26 (G): CA 42.936 42.936 44.878 -1.942 RESID 26 (G): H 8.354 8.354 8.453 -0.099 RESID 27 (A): N 123.381 123.381 123.388 -0.007 RESID 27 (A): HA 4.460 4.460 4.466 -0.006 RESID 27 (A): C 174.027 174.027 176.136 -2.109 RESID 27 (A): CA 49.327 49.327 51.761 -2.434 RESID 27 (A): CB 17.239 17.239 20.179 -2.940 RESID 27 (A): H 6.985 6.985 8.021 -1.036 RESID 28 (K): N 117.403 117.403 118.657 -1.254 RESID 28 (K): HA 4.670 4.670 4.810 -0.140 RESID 28 (K): C 171.111 171.111 174.580 -3.469 RESID 28 (K): CA 52.179 52.179 55.794 -3.615 RESID 28 (K): CB 34.430 34.430 37.187 -2.757 RESID 28 (K): H 8.514 8.514 8.660 -0.146 RESID 29 (V): N 117.856 117.856 121.653 -3.797 RESID 29 (V): HA 5.059 5.059 4.937 0.122 RESID 29 (V): C 169.490 169.490 174.125 -4.635 RESID 29 (V): CA 56.865 56.865 59.727 -2.862 RESID 29 (V): CB 31.220 31.220 35.336 -4.116 RESID 29 (V): H 8.222 8.222 8.407 -0.185 RESID 30 (S): N 120.606 120.606 118.924 1.682 RESID 30 (S): HA 4.782 4.782 4.697 0.085 RESID 30 (S): C 170.056 170.056 171.982 -1.926 RESID 30 (S): CA 54.210 54.210 57.749 -3.539 RESID 30 (S): CB 62.973 62.973 64.887 -1.914 RESID 30 (S): H 8.616 8.616 8.416 0.200 RESID 31 (T): N 112.519 112.519 120.775 -8.256 RESID 31 (T): HA 5.458 5.458 5.224 0.234 RESID 31 (T): C 171.658 171.658 173.299 -1.641 RESID 31 (T): CA 55.997 55.997 61.090 -5.093 RESID 31 (T): CB 69.505 69.505 71.334 -1.829 RESID 31 (T): H 8.289 8.289 8.256 0.033 RESID 32 (K): N 119.281 119.281 123.644 -4.363 RESID 32 (K): HA 4.516 4.516 4.630 -0.114 RESID 32 (K): C 171.474 171.474 174.325 -2.851 RESID 32 (K): CA 52.702 52.702 54.700 -1.998 RESID 32 (K): CB 33.801 33.801 34.198 -0.397 RESID 32 (K): H 8.338 8.338 9.009 -0.671 RESID 33 (I): N 124.191 124.191 121.934 2.257 RESID 33 (I): HA 4.784 4.784 4.874 -0.090 RESID 33 (I): C 173.484 173.484 176.819 -3.335 RESID 33 (I): CA 57.117 57.117 60.415 -3.298 RESID 33 (I): CB 33.215 33.215 37.122 -3.907 RESID 33 (I): H 8.600 8.600 8.435 0.165 RESID 34 (V): N 121.673 121.673 122.914 -1.241 RESID 34 (V): HA 4.634 4.634 4.689 -0.055 RESID 34 (V): C 172.431 172.431 174.895 -2.464 RESID 34 (V): CA 56.386 56.386 59.612 -3.226 RESID 34 (V): CB 33.771 33.771 34.648 -0.877 RESID 34 (V): H 8.290 8.290 8.829 -0.539 RESID 35 (S): N 115.567 115.567 116.911 -1.344 RESID 35 (S): HA 4.383 4.383 4.813 -0.430 RESID 35 (S): C 171.802 171.802 175.184 -3.382 RESID 35 (S): CA 58.272 58.272 59.389 -1.117 RESID 35 (S): CB 60.316 60.316 63.456 -3.139 RESID 35 (S): H 8.211 8.211 8.440 -0.229 RESID 36 (G): N 113.901 113.901 112.800 1.101 RESID 36 (G): C 170.141 170.141 173.301 -3.160 RESID 36 (G): CA 40.427 40.427 43.291 -2.864 RESID 36 (G): H 9.139 9.139 8.245 0.894 RESID 37 (K): N 129.295 129.295 117.737 11.558 RESID 37 (K): HA 3.157 3.157 3.510 -0.353 RESID 37 (K): C 174.767 174.767 176.412 -1.645 RESID 37 (K): CA 55.258 55.258 57.550 -2.292 RESID 37 (K): CB 29.133 29.133 32.032 -2.899 RESID 37 (K): H 8.397 8.397 7.884 0.513 RESID 38 (T): N 109.702 109.702 110.489 -0.787 RESID 38 (T): HA 4.187 4.187 4.491 -0.304 RESID 38 (T): C 171.554 171.554 174.279 -2.725 RESID 38 (T): CA 56.978 56.978 60.966 -3.988 RESID 38 (T): CB 67.587 67.587 71.433 -3.846 RESID 38 (T): H 7.329 7.329 8.025 -0.696 RESID 39 (G): C 172.157 172.157 174.279 -2.122 RESID 39 (G): CA 43.730 43.730 45.853 -2.123 RESID 40 (N): N 129.447 129.447 123.259 6.188 RESID 40 (N): HA 5.328 5.328 5.196 0.132 RESID 40 (N): C 173.472 173.472 175.673 -2.201 RESID 40 (N): CA 50.075 50.075 52.010 -1.935 RESID 40 (N): CB 37.921 37.921 40.336 -2.415 RESID 40 (N): H 10.806 10.806 8.808 1.998 RESID 41 (G): N 111.071 111.071 105.577 5.494 RESID 41 (G): C 166.402 166.402 171.815 -5.413 RESID 41 (G): CA 41.543 41.543 44.524 -2.981 RESID 41 (G): H 9.527 9.527 8.720 0.807 RESID 42 (M): N 118.852 118.852 119.861 -1.009 RESID 42 (M): HA 4.664 4.664 4.789 -0.125 RESID 42 (M): C 170.893 170.893 173.834 -2.941 RESID 42 (M): CA 51.269 51.269 54.242 -2.973 RESID 42 (M): CB 33.077 33.077 34.866 -1.789 RESID 42 (M): H 7.365 7.365 7.653 -0.288 RESID 43 (E): N 128.010 128.010 127.164 0.846 RESID 43 (E): HA 4.660 4.660 5.114 -0.454 RESID 43 (E): C 172.450 172.450 174.074 -1.624 RESID 43 (E): CA 51.351 51.351 54.249 -2.898 RESID 43 (E): CB 30.098 30.098 33.473 -3.375 RESID 43 (E): H 9.209 9.209 8.950 0.259 RESID 44 (V): N 131.323 131.323 125.211 6.112 RESID 44 (V): HA 4.158 4.158 4.664 -0.506 RESID 44 (V): C 171.459 171.459 172.649 -1.190 RESID 44 (V): CA 58.082 58.082 59.303 -1.221 RESID 44 (V): CB 28.634 28.634 35.040 -6.406 RESID 44 (V): H 8.875 8.875 8.607 0.268 RESID 45 (S): N 120.580 120.580 121.678 -1.098 RESID 45 (S): HA 4.765 4.765 4.883 -0.118 RESID 45 (S): C 170.275 170.275 172.383 -2.108 RESID 45 (S): CA 53.422 53.422 56.324 -2.901 RESID 45 (S): CB 61.255 61.255 64.880 -3.625 RESID 45 (S): H 8.367 8.367 8.434 -0.067 RESID 46 (Y): N 123.307 123.307 124.874 -1.567 RESID 46 (Y): HA 5.102 5.102 4.776 0.326 RESID 46 (Y): C 171.426 171.426 175.370 -3.944 RESID 46 (Y): CA 52.054 52.054 56.033 -3.979 RESID 46 (Y): CB 37.217 37.217 41.383 -4.166 RESID 46 (Y): H 8.334 8.334 8.960 -0.626 RESID 47 (T): N 118.464 118.464 119.188 -0.724 RESID 47 (T): HA 4.588 4.588 4.669 -0.081 RESID 47 (T): C 171.383 171.383 174.081 -2.698 RESID 47 (T): CA 57.858 57.858 61.454 -3.596 RESID 47 (T): CB 68.591 68.591 70.145 -1.554 RESID 47 (T): H 8.787 8.787 8.856 -0.069 RESID 48 (G): N 112.382 112.382 113.948 -1.566 RESID 48 (G): C 170.390 170.390 173.359 -2.969 RESID 48 (G): CA 42.053 42.053 44.401 -2.348 RESID 48 (G): H 7.539 7.539 7.830 -0.291 RESID 49 (T): N 106.661 106.661 111.382 -4.721 RESID 49 (T): HA 4.706 4.706 4.448 0.258 RESID 49 (T): C 172.345 172.345 175.429 -3.084 RESID 49 (T): CA 57.111 57.111 60.455 -3.344 RESID 49 (T): CB 69.501 69.501 71.610 -2.109 RESID 49 (T): H 7.897 7.897 7.684 0.213 RESID 50 (T): N 118.387 118.387 115.729 2.658 RESID 50 (T): HA 3.909 3.909 4.177 -0.268 RESID 50 (T): C 172.491 172.491 174.987 -2.496 RESID 50 (T): CA 64.451 64.451 65.200 -0.749 RESID 50 (T): CB 66.225 66.225 68.513 -2.288 RESID 50 (T): H 8.739 8.739 8.682 0.057 RESID 51 (D): N 117.881 117.881 120.656 -2.775 RESID 51 (D): HA 4.800 4.800 4.676 0.124 RESID 51 (D): C 172.713 172.713 175.919 -3.206 RESID 51 (D): CA 52.027 52.027 54.091 -2.064 RESID 51 (D): CB 38.434 38.434 41.388 -2.954 RESID 51 (D): H 8.562 8.562 8.325 0.237 RESID 52 (G): N 107.214 107.214 108.306 -1.092 RESID 52 (G): C 169.555 169.555 172.540 -2.985 RESID 52 (G): CA 42.765 42.765 45.186 -2.421 RESID 52 (G): H 7.486 7.486 7.399 0.087 RESID 53 (Y): N 112.696 112.696 114.258 -1.562 RESID 53 (Y): HA 3.384 3.384 3.536 -0.152 RESID 53 (Y): C 168.920 168.920 173.190 -4.270 RESID 53 (Y): CA 51.826 51.826 53.997 -2.171 RESID 53 (Y): CB 38.843 38.843 40.099 -1.256 RESID 53 (Y): H 6.745 6.745 7.605 -0.860 RESID 54 (W): N 112.565 112.565 117.469 -4.904 RESID 54 (W): HA 5.176 5.176 5.686 -0.510 RESID 54 (W): C 170.886 170.886 174.286 -3.400 RESID 54 (W): CA 52.083 52.083 55.901 -3.818 RESID 54 (W): CB 29.623 29.623 32.921 -3.298 RESID 54 (W): H 6.210 6.210 7.739 -1.529 RESID 55 (G): N 108.401 108.401 107.143 1.258 RESID 55 (G): C 167.661 167.661 172.601 -4.940 RESID 55 (G): CA 43.201 43.201 45.966 -2.765 RESID 55 (G): H 8.512 8.512 8.874 -0.362 RESID 56 (T): N 113.411 113.411 115.267 -1.856 RESID 56 (T): HA 5.692 5.692 4.885 0.807 RESID 56 (T): C 170.091 170.091 172.570 -2.479 RESID 56 (T): CA 56.843 56.843 61.687 -4.844 RESID 56 (T): CB 68.755 68.755 71.451 -2.696 RESID 56 (T): H 9.346 9.346 8.872 0.474 RESID 57 (V): N 123.444 123.444 125.479 -2.035 RESID 57 (V): HA 5.286 5.286 4.740 0.546 RESID 57 (V): C 168.948 168.948 173.806 -4.858 RESID 57 (V): CA 55.687 55.687 60.969 -5.282 RESID 57 (V): CB 33.066 33.066 35.371 -2.305 RESID 57 (V): H 8.773 8.773 8.557 0.216 RESID 58 (Y): N 130.962 130.962 127.796 3.166 RESID 58 (Y): HA 4.399 4.399 4.391 0.008 RESID 58 (Y): C 171.811 171.811 173.184 -1.373 RESID 58 (Y): CA 50.946 50.946 55.699 -4.753 RESID 58 (Y): CB 34.494 34.494 40.766 -6.272 RESID 58 (Y): H 8.446 8.446 8.476 -0.030 RESID 59 (S): N 122.943 122.943 121.544 1.399 RESID 59 (S): HA 4.106 4.106 4.556 -0.450 RESID 59 (S): C 170.628 170.628 173.261 -2.633 RESID 59 (S): CA 55.201 55.201 56.950 -1.749 RESID 59 (S): CB 59.629 59.629 64.119 -4.490 RESID 59 (S): H 8.134 8.134 8.020 0.114 RESID 60 (L): N 127.052 127.052 127.840 -0.788 RESID 60 (L): HA 3.962 3.962 4.555 -0.593 RESID 60 (L): C 174.212 174.212 175.944 -1.732 RESID 60 (L): CA 49.918 49.918 53.495 -3.577 RESID 60 (L): CB 39.095 39.095 41.739 -2.644 RESID 60 (L): H 7.663 7.663 8.091 -0.428 RESID 61 (P): HA 4.356 4.356 4.338 0.018 RESID 61 (P): C 173.235 173.235 175.628 -2.393 RESID 61 (P): CA 61.138 61.138 64.185 -3.047 RESID 61 (P): CB 29.071 29.071 32.055 -2.984 RESID 62 (D): N 115.716 115.716 115.398 0.318 RESID 62 (D): HA 4.601 4.601 4.591 0.010 RESID 62 (D): C 172.630 172.630 174.519 -1.889 RESID 62 (D): CA 50.488 50.488 53.269 -2.781 RESID 62 (D): CB 39.854 39.854 42.722 -2.868 RESID 62 (D): H 6.803 6.803 7.928 -1.125 RESID 63 (G): N 112.661 112.661 106.861 5.800 RESID 63 (G): C 170.109 170.109 172.517 -2.408 RESID 63 (G): CA 42.805 42.805 44.878 -2.073 RESID 63 (G): H 8.317 8.317 8.443 -0.126 RESID 64 (D): N 114.863 114.863 122.788 -7.925 RESID 64 (D): HA 5.097 5.097 4.680 0.417 RESID 64 (D): C 174.212 174.212 175.727 -1.515 RESID 64 (D): CA 49.918 49.918 51.907 -1.988 RESID 64 (D): CB 36.885 36.885 40.983 -4.098 RESID 64 (D): H 7.648 7.648 8.344 -0.696 RESID 65 (W): N 130.890 130.890 120.049 10.841 RESID 65 (W): HA 5.181 5.181 4.497 0.684 RESID 65 (W): C 173.655 173.655 177.099 -3.444 RESID 65 (W): CA 51.834 51.834 56.586 -4.752 RESID 65 (W): CB 26.485 26.485 27.056 -0.571 RESID 65 (W): H 9.555 9.555 7.396 2.159 RESID 66 (S): N 113.932 113.932 114.907 -0.975 RESID 66 (S): HA 3.824 3.824 4.312 -0.488 RESID 66 (S): CA 59.471 59.471 60.115 -0.644 RESID 66 (S): CB 60.352 60.352 62.915 -2.563 RESID 66 (S): H 8.376 8.376 7.510 0.866 RESID 67 (K): C 172.533 172.533 176.886 -4.353 RESID 68 (W): N 121.153 121.153 114.291 6.862 RESID 68 (W): HA 4.920 4.920 4.877 0.043 RESID 68 (W): C 171.727 171.727 174.024 -2.297 RESID 68 (W): CA 53.278 53.278 55.550 -2.272 RESID 68 (W): CB 33.263 33.263 28.626 4.637 RESID 68 (W): H 7.864 7.864 7.457 0.407 RESID 69 (L): C 175.012 175.012 176.301 -1.289 RESID 69 (L): CA 53.408 53.408 53.800 -0.392 RESID 69 (L): CB 43.978 43.978 45.628 -1.650 RESID 70 (K): N 117.211 117.211 118.211 -1.000 RESID 70 (K): HA 4.200 4.200 4.372 -0.172 RESID 70 (K): C 169.739 169.739 174.842 -5.103 RESID 70 (K): CA 50.494 50.494 54.017 -3.523 RESID 70 (K): CB 34.661 34.661 36.007 -1.346 RESID 70 (K): H 8.154 8.154 8.877 -0.723 RESID 71 (I): N 118.421 118.421 120.101 -1.680 RESID 71 (I): HA 5.020 5.020 4.480 0.540 RESID 71 (I): C 169.064 169.064 174.317 -5.253 RESID 71 (I): CA 55.070 55.070 59.696 -4.626 RESID 71 (I): CB 39.510 39.510 40.661 -1.151 RESID 71 (I): H 7.637 7.637 7.916 -0.279 RESID 72 (S): N 120.731 120.731 119.545 1.186 RESID 72 (S): HA 5.685 5.685 5.262 0.423 RESID 72 (S): C 170.043 170.043 173.035 -2.992 RESID 72 (S): CA 52.116 52.116 55.961 -3.845 RESID 72 (S): CB 63.663 63.663 64.903 -1.240 RESID 72 (S): H 9.067 9.067 8.814 0.253 RESID 73 (F): N 117.217 117.217 120.213 -2.996 RESID 73 (F): HA 5.145 5.145 5.600 -0.455 RESID 73 (F): C 170.129 170.129 173.094 -2.965 RESID 73 (F): CA 53.597 53.597 55.653 -2.056 RESID 73 (F): CB 38.407 38.407 41.292 -2.885 RESID 73 (F): H 7.912 7.912 7.769 0.143 RESID 74 (D): N 119.911 119.911 119.938 -0.027 RESID 74 (D): HA 5.960 5.960 5.816 0.144 RESID 74 (D): C 173.482 173.482 174.977 -1.495 RESID 74 (D): CA 50.670 50.670 54.024 -3.354 RESID 74 (D): CB 41.225 41.225 45.294 -4.069 RESID 74 (D): H 8.827 8.827 8.962 -0.135 RESID 75 (I): N 121.069 121.069 122.211 -1.142 RESID 75 (I): HA 6.067 6.067 5.436 0.631 RESID 75 (I): C 171.095 171.095 173.256 -2.161 RESID 75 (I): CA 57.461 57.461 59.506 -2.045 RESID 75 (I): CB 41.564 41.564 42.890 -1.326 RESID 75 (I): H 9.550 9.550 9.203 0.347 RESID 76 (K): N 124.463 124.463 124.901 -0.438 RESID 76 (K): HA 4.633 4.633 4.697 -0.064 RESID 76 (K): C 172.004 172.004 174.306 -2.302 RESID 76 (K): CA 53.150 53.150 54.644 -1.494 RESID 76 (K): CB 32.389 32.389 36.462 -4.073 RESID 76 (K): H 8.274 8.274 8.781 -0.507 RESID 77 (S): N 119.033 119.033 116.708 2.325 RESID 77 (S): HA 4.603 4.603 4.556 0.047 RESID 77 (S): C 172.505 172.505 174.843 -2.338 RESID 77 (S): CA 54.728 54.728 58.557 -3.829 RESID 77 (S): CB 61.565 61.565 64.111 -2.546 RESID 77 (S): H 9.149 9.149 8.379 0.770 RESID 78 (V): N 119.790 119.790 116.622 3.168 RESID 78 (V): HA 4.182 4.182 4.434 -0.252 RESID 78 (V): C 172.726 172.726 175.572 -2.846 RESID 78 (V): CA 59.438 59.438 61.820 -2.382 RESID 78 (V): CB 29.979 29.979 32.721 -2.742 RESID 78 (V): H 7.955 7.955 8.086 -0.131 RESID 79 (D): N 119.326 119.326 121.652 -2.326 RESID 79 (D): HA 4.548 4.548 4.690 -0.142 RESID 79 (D): C 174.036 174.036 176.988 -2.952 RESID 79 (D): CA 50.812 50.812 54.282 -3.470 RESID 79 (D): CB 38.852 38.852 41.598 -2.746 RESID 79 (D): H 8.067 8.067 7.699 0.368 RESID 80 (G): N 108.328 108.328 107.610 0.718 RESID 80 (G): C 171.629 171.629 175.056 -3.427 RESID 80 (G): CA 42.838 42.838 45.515 -2.677 RESID 80 (G): H 8.210 8.210 8.411 -0.201 RESID 81 (S): N 116.160 116.160 116.885 -0.725 RESID 81 (S): HA 4.377 4.377 4.440 -0.063 RESID 81 (S): C 171.425 171.425 174.089 -2.664 RESID 81 (S): CA 55.327 55.327 58.141 -2.814 RESID 81 (S): CB 61.781 61.781 63.125 -1.344 RESID 81 (S): H 8.026 8.026 7.758 0.268 RESID 82 (A): N 128.179 128.179 127.145 1.034 RESID 82 (A): HA 4.808 4.808 4.527 0.281 RESID 82 (A): C 173.052 173.052 176.284 -3.232 RESID 82 (A): CA 48.797 48.797 51.447 -2.650 RESID 82 (A): CB 16.231 16.231 19.383 -3.152 RESID 82 (A): H 8.575 8.575 8.487 0.088 RESID 83 (N): N 119.957 119.957 117.374 2.583 RESID 83 (N): HA 4.863 4.863 4.608 0.255 RESID 83 (N): C 170.563 170.563 175.030 -4.467 RESID 83 (N): CA 50.517 50.517 53.129 -2.612 RESID 83 (N): CB 38.523 38.523 38.912 -0.389 RESID 83 (N): H 8.181 8.181 7.819 0.362 RESID 84 (E): N 127.466 127.466 120.607 6.859 RESID 84 (E): HA 4.505 4.505 4.456 0.049 RESID 84 (E): C 171.338 171.338 175.973 -4.635 RESID 84 (E): CA 54.564 54.564 56.723 -2.159 RESID 84 (E): CB 28.437 28.437 30.250 -1.812 RESID 84 (E): H 8.030 8.030 8.467 -0.437 RESID 85 (I): N 117.650 117.650 120.268 -2.618 RESID 85 (I): HA 4.441 4.441 4.830 -0.390 RESID 85 (I): C 171.646 171.646 173.332 -1.686 RESID 85 (I): CA 57.923 57.923 58.794 -0.870 RESID 85 (I): CB 40.072 40.072 42.576 -2.504 RESID 85 (I): H 8.785 8.785 8.765 0.020 RESID 86 (R): N 116.240 116.240 116.798 -0.558 RESID 86 (R): HA 5.223 5.223 5.015 0.208 RESID 86 (R): C 171.571 171.571 174.640 -3.069 RESID 86 (R): CA 52.830 52.830 53.956 -1.126 RESID 86 (R): CB 31.905 31.905 33.923 -2.018 RESID 86 (R): H 9.004 9.004 8.896 0.108 RESID 87 (F): N 123.240 123.240 120.518 2.722 RESID 87 (F): HA 5.283 5.283 6.057 -0.774 RESID 87 (F): C 170.766 170.766 175.347 -4.581 RESID 87 (F): CA 53.640 53.640 55.123 -1.483 RESID 87 (F): CB 39.828 39.828 42.078 -2.250 RESID 87 (F): H 9.078 9.078 9.081 -0.003 RESID 88 (M): N 129.716 129.716 120.817 8.899 RESID 88 (M): HA 5.645 5.645 5.925 -0.280 RESID 88 (M): C 170.510 170.510 174.226 -3.716 RESID 88 (M): CA 50.807 50.807 54.715 -3.908 RESID 88 (M): CB 37.032 37.032 37.769 -0.737 RESID 88 (M): H 8.668 8.668 9.619 -0.951 RESID 89 (I): N 124.543 124.543 123.689 0.854 RESID 89 (I): HA 4.319 4.319 4.883 -0.564 RESID 89 (I): C 170.827 170.827 174.083 -3.256 RESID 89 (I): CA 57.785 57.785 59.873 -2.088 RESID 89 (I): CB 38.731 38.731 41.730 -2.999 RESID 89 (I): H 9.092 9.092 9.213 -0.121 RESID 90 (A): N 128.515 128.515 129.761 -1.246 RESID 90 (A): C 175.845 175.845 176.206 -0.361 RESID 90 (A): CA 46.613 46.613 49.792 -3.179 RESID 90 (A): CB 18.115 18.115 20.102 -1.987 RESID 90 (A): H 8.586 8.586 9.028 -0.442 RESID 91 (E): N 121.430 121.430 126.811 -5.381 RESID 91 (E): HA 4.498 4.498 4.295 0.203 RESID 91 (E): C 173.922 173.922 176.607 -2.685 RESID 91 (E): CA 52.879 52.879 56.302 -3.423 RESID 91 (E): CB 29.600 29.600 31.845 -2.245 RESID 91 (E): H 8.567 8.567 9.001 -0.434 RESID 92 (K): N 117.547 117.547 123.251 -5.704 RESID 92 (K): HA 4.162 4.162 4.385 -0.223 RESID 92 (K): C 174.625 174.625 176.920 -2.295 RESID 92 (K): CA 54.194 54.194 56.150 -1.956 RESID 92 (K): CB 30.310 30.310 33.062 -2.752 RESID 92 (K): H 7.811 7.811 8.064 -0.253 RESID 93 (S): N 114.967 114.967 117.059 -2.092 RESID 93 (S): HA 3.991 3.991 4.538 -0.547 RESID 93 (S): C 174.908 174.908 176.546 -1.638 RESID 93 (S): CA 53.457 53.457 57.167 -3.710 RESID 93 (S): CB 61.280 61.280 63.610 -2.330 RESID 93 (S): H 8.003 8.003 8.774 -0.771 RESID 94 (I): N 121.963 121.963 124.496 -2.533 RESID 94 (I): HA 4.213 4.213 3.949 0.264 RESID 94 (I): C 173.932 173.932 176.448 -2.516 RESID 94 (I): CA 60.133 60.133 63.242 -3.109 RESID 94 (I): CB 35.695 35.695 37.674 -1.979 RESID 94 (I): H 9.066 9.066 8.850 0.216 RESID 95 (N): N 117.377 117.377 118.465 -1.088 RESID 95 (N): HA 4.888 4.888 4.719 0.169 RESID 95 (N): C 173.552 173.552 176.177 -2.625 RESID 95 (N): CA 48.970 48.970 53.496 -4.526 RESID 95 (N): CB 36.412 36.412 39.124 -2.712 RESID 95 (N): H 8.017 8.017 8.105 -0.088 RESID 96 (G): N 106.661 106.661 109.057 -2.396 RESID 96 (G): C 170.491 170.491 173.763 -3.272 RESID 96 (G): CA 43.048 43.048 46.005 -2.958 RESID 96 (G): H 7.311 7.311 7.877 -0.566 RESID 97 (V): N 119.605 119.605 122.143 -2.538 RESID 97 (V): HA 4.191 4.191 4.177 0.014 RESID 97 (V): C 173.482 173.482 175.982 -2.500 RESID 97 (V): CA 58.932 58.932 61.499 -2.567 RESID 97 (V): CB 30.676 30.676 33.087 -2.411 RESID 97 (V): H 7.551 7.551 7.153 0.398 RESID 98 (G): N 115.147 115.147 114.957 0.190 RESID 98 (G): C 169.827 169.827 173.429 -3.602 RESID 98 (G): CA 42.612 42.612 44.751 -2.139 RESID 98 (G): H 8.655 8.655 8.685 -0.030 RESID 99 (D): N 119.229 119.229 121.661 -2.432 RESID 99 (D): HA 4.465 4.465 4.686 -0.221 RESID 99 (D): C 172.259 172.259 176.749 -4.490 RESID 99 (D): CA 50.287 50.287 54.496 -4.209 RESID 99 (D): CB 38.909 38.909 41.517 -2.608 RESID 99 (D): H 8.530 8.530 8.333 0.197 RESID 100 (G): N 109.038 109.038 107.905 1.133 RESID 100 (G): C 167.303 167.303 173.509 -6.206 RESID 100 (G): CA 39.866 39.866 45.696 -5.830 RESID 100 (G): H 8.065 8.065 8.984 -0.919 RESID 101 (E): N 120.180 120.180 118.434 1.746 RESID 101 (E): HA 3.977 3.977 4.730 -0.753 RESID 101 (E): C 173.370 173.370 174.293 -0.923 RESID 101 (E): CA 55.141 55.141 55.608 -0.466 RESID 101 (E): CB 30.889 30.889 33.186 -2.297 RESID 101 (E): H 8.192 8.192 7.730 0.462 RESID 102 (H): N 126.644 126.644 121.901 4.743 RESID 102 (H): HA 5.185 5.185 5.702 -0.517 RESID 102 (H): C 174.307 174.307 174.476 -0.169 RESID 102 (H): CA 52.679 52.679 54.164 -1.485 RESID 102 (H): CB 33.514 33.514 33.061 0.453 RESID 102 (H): H 9.908 9.908 8.764 1.144 RESID 103 (W): N 125.439 125.439 121.286 4.153 RESID 103 (W): HA 4.816 4.816 5.587 -0.771 RESID 103 (W): C 173.005 173.005 174.811 -1.806 RESID 103 (W): CA 54.621 54.621 56.533 -1.912 RESID 103 (W): CB 28.956 28.956 33.352 -4.396 RESID 103 (W): H 9.098 9.098 8.708 0.390 RESID 104 (V): N 113.640 113.640 115.618 -1.978 RESID 104 (V): HA 5.936 5.936 5.773 0.163 RESID 104 (V): C 173.157 173.157 173.704 -0.547 RESID 104 (V): CA 57.046 57.046 59.583 -2.537 RESID 104 (V): CB 35.223 35.223 36.042 -0.819 RESID 104 (V): H 10.072 10.072 9.566 0.506 RESID 105 (Y): N 123.214 123.214 124.244 -1.030 RESID 105 (Y): HA 4.445 4.445 4.826 -0.381 RESID 105 (Y): C 171.718 171.718 173.179 -1.461 RESID 105 (Y): CA 56.486 56.486 57.235 -0.749 RESID 105 (Y): CB 40.749 40.749 41.770 -1.021 RESID 105 (Y): H 9.042 9.042 9.144 -0.102 RESID 106 (S): N 123.621 123.621 121.770 1.851 RESID 106 (S): HA 5.034 5.034 5.089 -0.055 RESID 106 (S): C 170.101 170.101 172.832 -2.731 RESID 106 (S): CA 56.663 56.663 56.771 -0.108 RESID 106 (S): CB 60.890 60.890 64.403 -3.513 RESID 106 (S): H 7.675 7.675 8.179 -0.504 RESID 107 (I): N 119.859 119.859 120.467 -0.608 RESID 107 (I): HA 4.559 4.559 4.469 0.090 RESID 107 (I): C 171.191 171.191 173.152 -1.961 RESID 107 (I): CA 56.820 56.820 59.103 -2.284 RESID 107 (I): CB 39.567 39.567 41.432 -1.865 RESID 107 (I): H 8.755 8.755 8.677 0.078 RESID 108 (T): N 118.462 118.462 113.957 4.505 RESID 108 (T): HA 4.803 4.803 4.931 -0.128 RESID 108 (T): C 170.167 170.167 172.657 -2.490 RESID 108 (T): CA 56.354 56.354 58.688 -2.334 RESID 108 (T): CB 67.243 67.243 69.589 -2.346 RESID 108 (T): H 8.692 8.692 8.066 0.626 RESID 109 (P): HA 4.181 4.181 4.581 -0.400 RESID 109 (P): C 171.335 171.335 175.354 -4.019 RESID 109 (P): CA 59.664 59.664 62.493 -2.829 RESID 109 (P): CB 29.828 29.828 32.862 -3.034 RESID 110 (D): N 123.374 123.374 117.296 6.078 RESID 110 (D): HA 4.971 4.971 4.789 0.182 RESID 110 (D): C 174.045 174.045 176.772 -2.727 RESID 110 (D): CA 49.837 49.837 52.361 -2.524 RESID 110 (D): CB 40.210 40.210 43.716 -3.506 RESID 110 (D): H 8.965 8.965 8.192 0.773 RESID 111 (S): N 112.070 112.070 114.103 -2.033 RESID 111 (S): HA 4.173 4.173 4.280 -0.107 RESID 111 (S): C 171.582 171.582 173.363 -1.781 RESID 111 (S): CA 58.137 58.137 59.656 -1.519 RESID 111 (S): CB 60.860 60.860 63.430 -2.570 RESID 111 (S): H 8.226 8.226 8.342 -0.116 RESID 112 (S): N 116.702 116.702 114.866 1.836 RESID 112 (S): HA 4.682 4.682 4.523 0.159 RESID 112 (S): C 170.184 170.184 173.074 -2.890 RESID 112 (S): CA 53.779 53.779 56.882 -3.103 RESID 112 (S): CB 62.682 62.682 65.323 -2.642 RESID 112 (S): H 7.869 7.869 7.541 0.328 RESID 113 (W): N 120.476 120.476 122.101 -1.625 RESID 113 (W): HA 4.355 4.355 4.560 -0.205 RESID 113 (W): C 174.499 174.499 176.407 -1.908 RESID 113 (W): CA 56.619 56.619 58.071 -1.452 RESID 113 (W): CB 27.001 27.001 29.873 -2.872 RESID 113 (W): H 8.260 8.260 8.578 -0.318 RESID 114 (K): N 123.347 123.347 125.359 -2.012 RESID 114 (K): HA 4.682 4.682 4.823 -0.141 RESID 114 (K): C 172.549 172.549 175.277 -2.728 RESID 114 (K): CA 52.647 52.647 54.595 -1.948 RESID 114 (K): CB 33.929 33.929 36.037 -2.108 RESID 114 (K): H 8.603 8.603 9.052 -0.449 RESID 115 (T): N 120.692 120.692 121.768 -1.076 RESID 115 (T): HA 5.022 5.022 4.890 0.132 RESID 115 (T): C 171.606 171.606 174.426 -2.820 RESID 115 (T): CA 59.400 59.400 62.386 -2.986 RESID 115 (T): CB 66.700 66.700 69.226 -2.526 RESID 115 (T): H 8.618 8.618 8.672 -0.054 RESID 116 (I): N 132.182 132.182 129.525 2.657 RESID 116 (I): HA 3.942 3.942 4.084 -0.142 RESID 116 (I): C 170.665 170.665 174.829 -4.164 RESID 116 (I): CA 56.163 56.163 58.840 -2.677 RESID 116 (I): CB 33.970 33.970 35.102 -1.132 RESID 116 (I): H 9.357 9.357 8.869 0.488 RESID 117 (E): N 124.224 124.224 125.034 -0.810 RESID 117 (E): HA 4.668 4.668 4.816 -0.148 RESID 117 (E): C 173.180 173.180 175.719 -2.539 RESID 117 (E): CA 51.479 51.479 55.330 -3.851 RESID 117 (E): CB 29.301 29.301 29.263 0.038 RESID 117 (E): H 7.986 7.986 7.798 0.188 RESID 118 (I): N 125.305 125.305 125.124 0.181 RESID 118 (I): HA 4.207 4.207 4.480 -0.273 RESID 118 (I): C 171.539 171.539 173.884 -2.345 RESID 118 (I): CA 55.340 55.340 57.900 -2.560 RESID 118 (I): CB 37.096 37.096 41.152 -4.056 RESID 118 (I): H 9.208 9.208 8.106 1.102 RESID 119 (P): HA 4.185 4.185 4.447 -0.262 RESID 119 (P): C 176.546 176.546 177.338 -0.792 RESID 119 (P): CA 59.165 59.165 62.998 -3.833 RESID 119 (P): CB 28.703 28.703 31.697 -2.994 RESID 120 (F): N 124.941 124.941 115.219 9.722 RESID 120 (F): HA 4.835 4.835 4.231 0.604 RESID 120 (F): C 175.393 175.393 176.249 -0.856 RESID 120 (F): CA 58.828 58.828 59.714 -0.886 RESID 120 (F): CB 34.994 34.994 36.209 -1.215 RESID 120 (F): H 8.057 8.057 8.149 -0.092 RESID 121 (S): N 110.582 110.582 113.984 -3.402 RESID 121 (S): HA 4.428 4.428 4.333 0.095 RESID 121 (S): C 173.065 173.065 174.977 -1.912 RESID 121 (S): CA 57.242 57.242 59.484 -2.242 RESID 121 (S): CB 60.389 60.389 63.178 -2.789 RESID 121 (S): H 8.238 8.238 8.019 0.219 RESID 122 (S): N 117.167 117.167 115.887 1.280 RESID 122 (S): HA 4.720 4.720 4.301 0.419 RESID 122 (S): C 172.145 172.145 174.184 -2.039 RESID 122 (S): CA 57.380 57.380 58.288 -0.908 RESID 122 (S): CB 61.330 61.330 62.857 -1.527 RESID 122 (S): H 8.407 8.407 7.794 0.613 RESID 123 (F): N 119.784 119.784 121.790 -2.006 RESID 123 (F): HA 4.438 4.438 4.910 -0.472 RESID 123 (F): C 173.487 173.487 176.109 -2.622 RESID 123 (F): CA 58.515 58.515 59.390 -0.875 RESID 123 (F): CB 38.214 38.214 40.078 -1.864 RESID 123 (F): H 7.663 7.663 7.606 0.057 RESID 124 (R): N 120.152 120.152 122.167 -2.015 RESID 124 (R): HA 5.152 5.152 5.024 0.128 RESID 124 (R): C 172.303 172.303 175.443 -3.140 RESID 124 (R): CA 50.922 50.922 53.939 -3.017 RESID 124 (R): CB 30.461 30.461 32.958 -2.497 RESID 124 (R): H 9.095 9.095 9.319 -0.224 RESID 125 (R): N 126.671 126.671 120.600 6.071 RESID 125 (R): HA 2.688 2.688 4.100 -1.412 RESID 125 (R): C 174.177 174.177 176.730 -2.553 RESID 125 (R): CA 54.626 54.626 55.428 -0.802 RESID 125 (R): CB 27.081 27.081 30.561 -3.480 RESID 125 (R): H 8.485 8.485 8.536 -0.051 RESID 126 (R): N 126.533 126.533 124.103 2.430 RESID 126 (R): HA 3.742 3.742 4.227 -0.485 RESID 126 (R): C 173.837 173.837 175.249 -1.412 RESID 126 (R): CA 55.420 55.420 56.324 -0.904 RESID 126 (R): CB 29.413 29.413 30.372 -0.959 RESID 126 (R): H 7.756 7.756 8.568 -0.812 RESID 127 (L): N 124.291 124.291 123.011 1.280 RESID 127 (L): HA 4.411 4.411 4.494 -0.083 RESID 127 (L): C 175.632 175.632 177.837 -2.205 RESID 127 (L): CA 52.824 52.824 55.598 -2.774 RESID 127 (L): CB 40.994 40.994 42.017 -1.023 RESID 127 (L): H 8.746 8.746 8.302 0.444 RESID 128 (D): N 116.139 116.139 118.196 -2.057 RESID 128 (D): HA 4.346 4.346 4.611 -0.265 RESID 128 (D): C 172.299 172.299 175.054 -2.755 RESID 128 (D): CA 52.295 52.295 54.035 -1.740 RESID 128 (D): CB 36.198 36.198 41.496 -5.298 RESID 128 (D): H 8.923 8.923 8.170 0.753 RESID 129 (Y): N 119.358 119.358 119.901 -0.543 RESID 129 (Y): HA 4.158 4.158 4.685 -0.527 RESID 129 (Y): C 169.718 169.718 173.296 -3.578 RESID 129 (Y): CA 56.097 56.097 57.429 -1.333 RESID 129 (Y): CB 38.202 38.202 39.871 -1.669 RESID 129 (Y): H 6.808 6.808 7.505 -0.697 RESID 130 (Q): N 121.192 121.192 123.222 -2.030 RESID 130 (Q): HA 3.665 3.665 4.120 -0.455 RESID 130 (Q): C 170.005 170.005 172.820 -2.815 RESID 130 (Q): CA 49.525 49.525 52.072 -2.547 RESID 130 (Q): CB 29.471 29.471 30.879 -1.408 RESID 130 (Q): H 6.138 6.138 7.906 -1.768 RESID 132 (P): HA 4.202 4.202 4.314 -0.112 RESID 132 (P): C 175.618 175.618 177.378 -1.760 RESID 132 (P): CA 61.875 61.875 64.063 -2.188 RESID 132 (P): CB 28.813 28.813 32.105 -3.292 RESID 133 (G): N 104.622 104.622 109.250 -4.628 RESID 133 (G): C 170.992 170.992 172.977 -1.985 RESID 133 (G): CA 42.218 42.218 44.070 -1.852 RESID 133 (G): H 8.204 8.204 8.687 -0.483 RESID 134 (Q): N 116.451 116.451 120.075 -3.624 RESID 134 (Q): HA 4.167 4.167 4.628 -0.461 RESID 134 (Q): C 172.738 172.738 175.480 -2.742 RESID 134 (Q): CA 53.658 53.658 53.847 -0.189 RESID 134 (Q): CB 24.577 24.577 29.364 -4.787 RESID 134 (Q): H 7.066 7.066 7.479 -0.413 RESID 135 (D): N 118.307 118.307 121.680 -3.373 RESID 135 (D): HA 4.153 4.153 4.721 -0.568 RESID 135 (D): C 174.168 174.168 175.200 -1.032 RESID 135 (D): CA 51.528 51.528 53.452 -1.924 RESID 135 (D): CB 36.519 36.519 42.435 -5.916 RESID 135 (D): H 8.722 8.722 8.495 0.227 RESID 136 (M): N 114.437 114.437 122.621 -8.184 RESID 136 (M): HA 3.852 3.852 4.818 -0.966 RESID 136 (M): C 174.110 174.110 176.065 -1.955 RESID 136 (M): CA 54.294 54.294 54.184 0.110 RESID 136 (M): CB 29.105 29.105 32.187 -3.082 RESID 136 (M): H 7.380 7.380 8.431 -1.051 RESID 137 (S): N 118.197 118.197 115.966 2.231 RESID 137 (S): HA 4.183 4.183 4.407 -0.224 RESID 137 (S): C 174.679 174.679 176.122 -1.443 RESID 137 (S): CA 57.691 57.691 59.272 -1.581 RESID 137 (S): CB 62.156 62.156 63.485 -1.329 RESID 137 (S): H 9.002 9.002 8.975 0.027 RESID 138 (G): N 114.627 114.627 110.076 4.551 RESID 138 (G): C 170.740 170.740 174.272 -3.532 RESID 138 (G): CA 44.014 44.014 45.825 -1.811 RESID 138 (G): H 10.464 10.464 8.868 1.596 RESID 139 (T): N 112.487 112.487 115.525 -3.038 RESID 139 (T): HA 4.316 4.316 4.622 -0.306 RESID 139 (T): C 167.706 167.706 173.248 -5.542 RESID 139 (T): CA 56.872 56.872 61.237 -4.365 RESID 139 (T): CB 68.681 68.681 71.865 -3.184 RESID 139 (T): H 8.316 8.316 7.539 0.777 RESID 140 (L): N 129.766 129.766 126.643 3.123 RESID 140 (L): HA 3.541 3.541 4.266 -0.725 RESID 140 (L): C 171.936 171.936 175.856 -3.920 RESID 140 (L): CA 50.995 50.995 53.857 -2.862 RESID 140 (L): CB 35.512 35.512 41.522 -6.010 RESID 140 (L): H 7.781 7.781 8.013 -0.232 RESID 141 (D): N 132.063 132.063 130.346 1.717 RESID 141 (D): HA 4.484 4.484 4.686 -0.202 RESID 141 (D): C 171.901 171.901 176.138 -4.237 RESID 141 (D): CA 51.431 51.431 54.009 -2.578 RESID 141 (D): CB 38.219 38.219 40.513 -2.294 RESID 141 (D): H 8.954 8.954 9.444 -0.490 RESID 142 (L): N 122.475 122.475 124.265 -1.790 RESID 142 (L): HA 3.540 3.540 3.884 -0.344 RESID 142 (L): C 172.708 172.708 176.445 -3.737 RESID 142 (L): CA 53.629 53.629 53.777 -0.148 RESID 142 (L): CB 39.628 39.628 38.959 0.669 RESID 142 (L): H 7.702 7.702 7.950 -0.248 RESID 143 (D): N 112.399 112.399 119.526 -7.127 RESID 143 (D): HA 4.718 4.718 4.325 0.393 RESID 143 (D): C 173.424 173.424 175.848 -2.424 RESID 143 (D): CA 50.882 50.882 55.021 -4.139 RESID 143 (D): CB 37.017 37.017 42.250 -5.233 RESID 143 (D): H 8.253 8.253 7.558 0.695 RESID 144 (N): N 120.693 120.693 116.608 4.085 RESID 144 (N): HA 4.881 4.881 4.818 0.063 RESID 144 (N): C 171.019 171.019 173.211 -2.192 RESID 144 (N): CA 49.153 49.153 52.934 -3.781 RESID 144 (N): CB 37.920 37.920 40.330 -2.410 RESID 144 (N): H 7.681 7.681 7.526 0.155 RESID 145 (I): N 122.946 122.946 124.988 -2.042 RESID 145 (I): HA 3.597 3.597 4.384 -0.787 RESID 145 (I): C 172.200 172.200 173.890 -1.690 RESID 145 (I): CA 57.637 57.637 58.759 -1.122 RESID 145 (I): CB 32.982 32.982 40.852 -7.870 RESID 145 (I): H 8.703 8.703 7.798 0.905 RESID 146 (D): N 125.274 125.274 123.665 1.609 RESID 146 (D): HA 4.431 4.431 4.584 -0.153 RESID 146 (D): C 172.775 172.775 175.694 -2.919 RESID 146 (D): CA 53.026 53.026 55.790 -2.764 RESID 146 (D): CB 43.625 43.625 43.562 0.063 RESID 146 (D): H 9.194 9.194 8.906 0.288 RESID 147 (S): N 108.415 108.415 112.844 -4.429 RESID 147 (S): HA 4.851 4.851 5.119 -0.268 RESID 147 (S): C 169.692 169.692 172.440 -2.748 RESID 147 (S): CA 54.325 54.325 57.879 -3.554 RESID 147 (S): CB 62.346 62.346 67.319 -4.973 RESID 147 (S): H 7.765 7.765 7.507 0.258 RESID 148 (I): N 109.704 109.704 116.451 -6.747 RESID 148 (I): HA 5.463 5.463 5.190 0.273 RESID 148 (I): C 171.705 171.705 173.785 -2.080 RESID 148 (I): CA 56.312 56.312 59.451 -3.139 RESID 148 (I): CB 38.556 38.556 41.349 -2.793 RESID 148 (I): H 7.831 7.831 8.864 -1.033 RESID 149 (H): N 118.204 118.204 123.194 -4.990 RESID 149 (H): HA 6.324 6.324 5.554 0.770 RESID 149 (H): C 174.039 174.039 174.469 -0.430 RESID 149 (H): CA 51.670 51.670 54.048 -2.378 RESID 149 (H): CB 33.792 33.792 33.833 -0.041 RESID 149 (H): H 9.155 9.155 9.292 -0.137 RESID 150 (F): N 116.683 116.683 122.322 -5.639 RESID 150 (F): HA 5.295 5.295 5.595 -0.300 RESID 150 (F): C 172.559 172.559 174.869 -2.310 RESID 150 (F): CA 56.294 56.294 55.986 0.308 RESID 150 (F): CB 39.053 39.053 40.531 -1.478 RESID 150 (F): H 8.623 8.623 9.166 -0.543 RESID 151 (M): N 119.683 119.683 119.627 0.056 RESID 151 (M): HA 4.459 4.459 5.480 -1.021 RESID 151 (M): C 170.023 170.023 174.141 -4.118 RESID 151 (M): CA 51.942 51.942 54.514 -2.572 RESID 151 (M): CB 34.707 34.707 37.328 -2.622 RESID 151 (M): H 9.610 9.610 9.484 0.126 RESID 152 (Y): N 116.891 116.891 117.883 -0.992 RESID 152 (Y): HA 3.877 3.877 3.506 0.371 RESID 152 (Y): C 171.384 171.384 173.986 -2.602 RESID 152 (Y): CA 55.106 55.106 56.998 -1.892 RESID 152 (Y): CB 36.669 36.669 37.192 -0.523 RESID 152 (Y): H 6.114 6.114 8.222 -2.108 RESID 153 (A): N 121.133 121.133 125.122 -3.989 RESID 153 (A): HA 3.950 3.950 4.054 -0.104 RESID 153 (A): C 173.685 173.685 175.214 -1.529 RESID 153 (A): CA 48.918 48.918 51.816 -2.898 RESID 153 (A): CB 19.782 19.782 19.363 0.419 RESID 153 (A): H 9.909 9.909 7.728 2.181 RESID 154 (N): N 114.548 114.548 115.181 -0.633 RESID 154 (N): HA 4.997 4.997 4.876 0.121 RESID 154 (N): C 173.122 173.122 173.827 -0.705 RESID 154 (N): CA 49.762 49.762 52.542 -2.780 RESID 154 (N): CB 36.515 36.515 40.689 -4.174 RESID 154 (N): H 7.961 7.961 7.670 0.291 RESID 155 (N): N 116.529 116.529 115.173 1.356 RESID 155 (N): HA 4.729 4.729 4.860 -0.131 RESID 155 (N): C 172.429 172.429 174.995 -2.566 RESID 155 (N): CA 50.297 50.297 53.267 -2.970 RESID 155 (N): CB 35.044 35.044 39.260 -4.216 RESID 155 (N): H 8.504 8.504 8.760 -0.256 RESID 156 (K): N 119.037 119.037 121.129 -2.092 RESID 156 (K): HA 4.542 4.542 4.667 -0.125 RESID 156 (K): C 173.806 173.806 175.555 -1.749 RESID 156 (K): CA 53.672 53.672 54.918 -1.246 RESID 156 (K): CB 30.240 30.240 34.030 -3.790 RESID 156 (K): H 8.163 8.163 8.081 0.082 RESID 157 (S): N 115.687 115.687 113.417 2.270 RESID 157 (S): HA 4.846 4.846 4.657 0.189 RESID 157 (S): C 169.662 169.662 174.135 -4.473 RESID 157 (S): CA 55.522 55.522 57.824 -2.301 RESID 157 (S): CB 62.860 62.860 64.387 -1.527 RESID 157 (S): H 8.170 8.170 8.287 -0.117 RESID 158 (G): N 108.011 108.011 108.077 -0.066 RESID 158 (G): C 168.077 168.077 171.682 -3.605 RESID 158 (G): CA 43.379 43.379 45.572 -2.192 RESID 158 (G): H 6.737 6.737 8.233 -1.496 RESID 159 (K): N 116.527 116.527 119.911 -3.384 RESID 159 (K): HA 5.322 5.322 5.459 -0.137 RESID 159 (K): C 172.738 172.738 175.238 -2.500 RESID 159 (K): CA 52.823 52.823 55.083 -2.260 RESID 159 (K): CB 34.410 34.410 36.647 -2.237 RESID 159 (K): H 7.692 7.692 8.242 -0.550 RESID 160 (F): N 121.737 121.737 119.065 2.672 RESID 160 (F): HA 5.307 5.307 5.180 0.127 RESID 160 (F): C 167.848 167.848 172.392 -4.544 RESID 160 (F): CA 53.005 53.005 56.365 -3.360 RESID 160 (F): CB 38.936 38.936 42.455 -3.519 RESID 160 (F): H 8.645 8.645 8.791 -0.146 RESID 161 (V): N 119.613 119.613 113.042 6.571 RESID 161 (V): HA 5.163 5.163 5.319 -0.156 RESID 161 (V): C 170.425 170.425 174.271 -3.846 RESID 161 (V): CA 56.417 56.417 59.167 -2.750 RESID 161 (V): CB 31.741 31.741 35.450 -3.709 RESID 161 (V): H 9.139 9.139 9.067 0.072 RESID 162 (V): N 121.100 121.100 120.723 0.377 RESID 162 (V): HA 5.772 5.772 5.613 0.159 RESID 162 (V): C 170.672 170.672 173.847 -3.175 RESID 162 (V): CA 55.473 55.473 59.533 -4.060 RESID 162 (V): CB 33.586 33.586 36.024 -2.438 RESID 162 (V): H 8.260 8.260 8.535 -0.275 RESID 163 (D): N 119.011 119.011 124.933 -5.922 RESID 163 (D): HA 5.400 5.400 5.329 0.071 RESID 163 (D): C 172.263 172.263 174.729 -2.466 RESID 163 (D): CA 49.125 49.125 52.838 -3.713 RESID 163 (D): CB 42.234 42.234 44.849 -2.615 RESID 163 (D): H 9.062 9.062 9.436 -0.374 RESID 164 (N): N 117.226 117.226 114.408 2.818 RESID 164 (N): HA 4.477 4.477 4.607 -0.130 RESID 164 (N): C 170.700 170.700 174.694 -3.994 RESID 164 (N): CA 52.415 52.415 54.440 -2.025 RESID 164 (N): CB 35.103 35.103 37.107 -2.004 RESID 164 (N): H 9.715 9.715 8.948 0.767 RESID 165 (I): N 118.386 118.386 120.716 -2.330 RESID 165 (I): HA 5.254 5.254 4.454 0.800 RESID 165 (I): C 173.072 173.072 175.382 -2.310 RESID 165 (I): CA 58.897 58.897 62.323 -3.426 RESID 165 (I): CB 34.943 34.943 37.239 -2.296 RESID 165 (I): H 8.526 8.526 7.660 0.866 RESID 166 (K): N 127.554 127.554 125.482 2.072 RESID 166 (K): HA 4.978 4.978 5.249 -0.271 RESID 166 (K): C 170.066 170.066 174.537 -4.471 RESID 166 (K): CA 52.194 52.194 54.095 -1.901 RESID 166 (K): CB 34.833 34.833 36.967 -2.134 RESID 166 (K): H 9.791 9.791 9.239 0.552 RESID 167 (L): N 120.406 120.406 120.542 -0.136 RESID 167 (L): HA 4.620 4.620 5.256 -0.636 RESID 167 (L): C 173.552 173.552 176.078 -2.526 RESID 167 (L): CA 50.392 50.392 53.571 -3.179 RESID 167 (L): CB 40.368 40.368 44.511 -4.143 RESID 167 (L): H 8.376 8.376 8.781 -0.405 RESID 168 (I): N 116.200 116.200 114.883 1.317 RESID 168 (I): HA 4.806 4.806 4.747 0.059 RESID 168 (I): C 173.581 173.581 174.625 -1.044 RESID 168 (I): CA 57.129 57.129 58.734 -1.605 RESID 168 (I): CB 38.594 38.594 41.945 -3.351 RESID 168 (I): H 8.332 8.332 8.876 -0.544 RESID 169 (G): N 113.856 113.856 107.694 6.162 RESID 169 (G): C 169.165 169.165 173.725 -4.560 RESID 169 (G): CA 42.752 42.752 45.444 -2.692 RESID 169 (G): H 8.731 8.731 8.648 0.083 RESID 170 (A): N 123.523 123.523 125.962 -2.439 RESID 170 (A): HA 4.104 4.104 4.614 -0.510 RESID 170 (A): C 175.017 175.017 178.599 -3.582 RESID 170 (A): CA 49.114 49.114 52.300 -3.186 RESID 170 (A): CB 16.804 16.804 20.061 -3.257 RESID 170 (A): H 8.240 8.240 8.566 -0.326 RESID 171 (L): N 122.226 122.226 117.575 4.651 RESID 171 (L): HA 4.182 4.182 4.534 -0.352 RESID 171 (L): C 174.354 174.354 176.214 -1.860 RESID 171 (L): CA 52.417 52.417 54.395 -1.978 RESID 171 (L): CB 39.826 39.826 38.857 0.969 RESID 171 (L): H 8.044 8.044 8.325 -0.281 N HA C CA CB H RESID 5 (V): 6.430 -0.373 -2.034 -1.716 -2.692 -0.271 RESID 6 (G): 4.176 ----- -3.229 -0.794 ----- 0.837 RESID 7 (E): -2.677 0.236 -3.675 -3.750 0.665 -0.252 RESID 8 (K): 0.590 -0.694 -3.558 -2.747 -3.817 -0.696 RESID 9 (M): 7.122 -0.160 -2.452 -4.128 -5.796 0.084 RESID 10 (L): 10.502 -0.052 -1.712 -2.018 -3.344 0.927 RESID 11 (D): -0.406 -0.167 -3.081 -0.758 -3.792 0.263 RESID 12 (D): 4.208 -0.005 -1.077 -3.160 -3.971 -0.697 RESID 13 (F): 1.266 -0.092 -4.126 -0.383 -4.821 1.354 RESID 14 (E): -6.058 0.575 -2.427 -6.593 -4.706 -0.401 RESID 15 (G): 5.570 ----- -2.488 -4.201 ----- -0.549 RESID 16 (V): 0.891 -0.155 -1.960 -2.941 -2.504 0.305 RESID 17 (L): -1.342 -0.071 -2.113 -2.726 -3.533 0.114 RESID 18 (N): 3.584 0.055 -4.058 -1.871 -2.141 0.892 RESID 19 (W): -1.043 -0.134 -2.315 -2.721 -2.825 -0.911 RESID 20 (G): 5.471 ----- -1.354 -4.049 ----- 0.889 RESID 21 (S): -0.928 0.224 -3.663 -1.812 -2.553 0.365 RESID 22 (Y): -1.850 0.036 -2.954 -2.911 -3.164 -0.155 RESID 23 (S): -5.902 -0.347 -4.186 -0.990 -4.767 0.038 RESID 24 (G): -4.144 ----- -4.564 -1.690 ----- -0.641 RESID 25 (E): -1.725 -0.440 -4.171 -4.027 -5.101 0.283 RESID 26 (G): -0.114 ----- -2.561 -1.942 ----- -0.099 RESID 27 (A): -0.007 -0.006 -2.109 -2.434 -2.940 -1.036 RESID 28 (K): -1.254 -0.140 -3.469 -3.615 -2.757 -0.146 RESID 29 (V): -3.797 0.122 -4.635 -2.862 -4.116 -0.185 RESID 30 (S): 1.682 0.085 -1.926 -3.539 -1.914 0.200 RESID 31 (T): -8.256 0.234 -1.641 -5.093 -1.829 0.033 RESID 32 (K): -4.363 -0.114 -2.851 -1.998 -0.397 -0.671 RESID 33 (I): 2.257 -0.090 -3.335 -3.298 -3.907 0.165 RESID 34 (V): -1.241 -0.055 -2.464 -3.226 -0.877 -0.539 RESID 35 (S): -1.344 -0.430 -3.382 -1.117 -3.139 -0.229 RESID 36 (G): 1.101 ----- -3.160 -2.864 ----- 0.894 RESID 37 (K): 11.558 -0.353 -1.645 -2.292 -2.899 0.513 RESID 38 (T): -0.787 -0.304 -2.725 -3.988 -3.846 -0.696 RESID 39 (G): ----- ----- -2.122 -2.123 ----- ----- RESID 40 (N): 6.188 0.132 -2.201 -1.935 -2.415 1.998 RESID 41 (G): 5.494 ----- -5.413 -2.981 ----- 0.807 RESID 42 (M): -1.009 -0.125 -2.941 -2.973 -1.789 -0.288 RESID 43 (E): 0.846 -0.454 -1.624 -2.898 -3.375 0.259 RESID 44 (V): 6.112 -0.506 -1.190 -1.221 -6.406 0.268 RESID 45 (S): -1.098 -0.118 -2.108 -2.901 -3.625 -0.067 RESID 46 (Y): -1.567 0.326 -3.944 -3.979 -4.166 -0.626 RESID 47 (T): -0.724 -0.081 -2.698 -3.596 -1.554 -0.069 RESID 48 (G): -1.566 ----- -2.969 -2.348 ----- -0.291 RESID 49 (T): -4.721 0.258 -3.084 -3.344 -2.109 0.213 RESID 50 (T): 2.658 -0.268 -2.496 -0.749 -2.288 0.057 RESID 51 (D): -2.775 0.124 -3.206 -2.064 -2.954 0.237 RESID 52 (G): -1.092 ----- -2.985 -2.421 ----- 0.087 RESID 53 (Y): -1.562 -0.152 -4.270 -2.171 -1.256 -0.860 RESID 54 (W): -4.904 -0.510 -3.400 -3.818 -3.298 -1.529 RESID 55 (G): 1.258 ----- -4.940 -2.765 ----- -0.362 RESID 56 (T): -1.856 0.807 -2.479 -4.844 -2.696 0.474 RESID 57 (V): -2.035 0.546 -4.858 -5.282 -2.305 0.216 RESID 58 (Y): 3.166 0.008 -1.373 -4.753 -6.272 -0.030 RESID 59 (S): 1.399 -0.450 -2.633 -1.749 -4.490 0.114 RESID 60 (L): -0.788 -0.593 -1.732 -3.577 -2.644 -0.428 RESID 61 (P): ----- 0.018 -2.393 -3.047 -2.984 ----- RESID 62 (D): 0.318 0.010 -1.889 -2.781 -2.868 -1.125 RESID 63 (G): 5.800 ----- -2.408 -2.073 ----- -0.126 RESID 64 (D): -7.925 0.417 -1.515 -1.988 -4.098 -0.696 RESID 65 (W): 10.841 0.684 -3.444 -4.752 -0.571 2.159 RESID 66 (S): -0.975 -0.488 ----- -0.644 -2.563 0.866 RESID 67 (K): ----- ----- -4.353 ----- ----- ----- RESID 68 (W): 6.862 0.043 -2.297 -2.272 4.637 0.407 RESID 69 (L): ----- ----- -1.289 -0.392 -1.650 ----- RESID 70 (K): -1.000 -0.172 -5.103 -3.523 -1.346 -0.723 RESID 71 (I): -1.680 0.540 -5.253 -4.626 -1.151 -0.279 RESID 72 (S): 1.186 0.423 -2.992 -3.845 -1.240 0.253 RESID 73 (F): -2.996 -0.455 -2.965 -2.056 -2.885 0.143 RESID 74 (D): -0.027 0.144 -1.495 -3.354 -4.069 -0.135 RESID 75 (I): -1.142 0.631 -2.161 -2.045 -1.326 0.347 RESID 76 (K): -0.438 -0.064 -2.302 -1.494 -4.073 -0.507 RESID 77 (S): 2.325 0.047 -2.338 -3.829 -2.546 0.770 RESID 78 (V): 3.168 -0.252 -2.846 -2.382 -2.742 -0.131 RESID 79 (D): -2.326 -0.142 -2.952 -3.470 -2.746 0.368 RESID 80 (G): 0.718 ----- -3.427 -2.677 ----- -0.201 RESID 81 (S): -0.725 -0.063 -2.664 -2.814 -1.344 0.268 RESID 82 (A): 1.034 0.281 -3.232 -2.650 -3.152 0.088 RESID 83 (N): 2.583 0.255 -4.467 -2.612 -0.389 0.362 RESID 84 (E): 6.859 0.049 -4.635 -2.159 -1.812 -0.437 RESID 85 (I): -2.618 -0.390 -1.686 -0.870 -2.504 0.020 RESID 86 (R): -0.558 0.208 -3.069 -1.126 -2.018 0.108 RESID 87 (F): 2.722 -0.774 -4.581 -1.483 -2.250 -0.003 RESID 88 (M): 8.899 -0.280 -3.716 -3.908 -0.737 -0.951 RESID 89 (I): 0.854 -0.564 -3.256 -2.088 -2.999 -0.121 RESID 90 (A): -1.246 ----- -0.361 -3.179 -1.987 -0.442 RESID 91 (E): -5.381 0.203 -2.685 -3.423 -2.245 -0.434 RESID 92 (K): -5.704 -0.223 -2.295 -1.956 -2.752 -0.253 RESID 93 (S): -2.092 -0.547 -1.638 -3.710 -2.330 -0.771 RESID 94 (I): -2.533 0.264 -2.516 -3.109 -1.979 0.216 RESID 95 (N): -1.088 0.169 -2.625 -4.526 -2.712 -0.088 RESID 96 (G): -2.396 ----- -3.272 -2.958 ----- -0.566 RESID 97 (V): -2.538 0.014 -2.500 -2.567 -2.411 0.398 RESID 98 (G): 0.190 ----- -3.602 -2.139 ----- -0.030 RESID 99 (D): -2.432 -0.221 -4.490 -4.209 -2.608 0.197 RESID 100 (G): 1.133 ----- -6.206 -5.830 ----- -0.919 RESID 101 (E): 1.746 -0.753 -0.923 -0.466 -2.297 0.462 RESID 102 (H): 4.743 -0.517 -0.169 -1.485 0.453 1.144 RESID 103 (W): 4.153 -0.771 -1.806 -1.912 -4.396 0.390 RESID 104 (V): -1.978 0.163 -0.547 -2.537 -0.819 0.506 RESID 105 (Y): -1.030 -0.381 -1.461 -0.749 -1.021 -0.102 RESID 106 (S): 1.851 -0.055 -2.731 -0.108 -3.513 -0.504 RESID 107 (I): -0.608 0.090 -1.961 -2.284 -1.865 0.078 RESID 108 (T): 4.505 -0.128 -2.490 -2.334 -2.346 0.626 RESID 109 (P): ----- -0.400 -4.019 -2.829 -3.034 ----- RESID 110 (D): 6.078 0.182 -2.727 -2.524 -3.506 0.773 RESID 111 (S): -2.033 -0.107 -1.781 -1.519 -2.570 -0.116 RESID 112 (S): 1.836 0.159 -2.890 -3.103 -2.642 0.328 RESID 113 (W): -1.625 -0.205 -1.908 -1.452 -2.872 -0.318 RESID 114 (K): -2.012 -0.141 -2.728 -1.948 -2.108 -0.449 RESID 115 (T): -1.076 0.132 -2.820 -2.986 -2.526 -0.054 RESID 116 (I): 2.657 -0.142 -4.164 -2.677 -1.132 0.488 RESID 117 (E): -0.810 -0.148 -2.539 -3.851 0.038 0.188 RESID 118 (I): 0.181 -0.273 -2.345 -2.560 -4.056 1.102 RESID 119 (P): ----- -0.262 -0.792 -3.833 -2.994 ----- RESID 120 (F): 9.722 0.604 -0.856 -0.886 -1.215 -0.092 RESID 121 (S): -3.402 0.095 -1.912 -2.242 -2.789 0.219 RESID 122 (S): 1.280 0.419 -2.039 -0.908 -1.527 0.613 RESID 123 (F): -2.006 -0.472 -2.622 -0.875 -1.864 0.057 RESID 124 (R): -2.015 0.128 -3.140 -3.017 -2.497 -0.224 RESID 125 (R): 6.071 -1.412 -2.553 -0.802 -3.480 -0.051 RESID 126 (R): 2.430 -0.485 -1.412 -0.904 -0.959 -0.812 RESID 127 (L): 1.280 -0.083 -2.205 -2.774 -1.023 0.444 RESID 128 (D): -2.057 -0.265 -2.755 -1.740 -5.298 0.753 RESID 129 (Y): -0.543 -0.527 -3.578 -1.333 -1.669 -0.697 RESID 130 (Q): -2.030 -0.455 -2.815 -2.547 -1.408 -1.768 RESID 132 (P): ----- -0.112 -1.760 -2.188 -3.292 ----- RESID 133 (G): -4.628 ----- -1.985 -1.852 ----- -0.483 RESID 134 (Q): -3.624 -0.461 -2.742 -0.189 -4.787 -0.413 RESID 135 (D): -3.373 -0.568 -1.032 -1.924 -5.916 0.227 RESID 136 (M): -8.184 -0.966 -1.955 0.110 -3.082 -1.051 RESID 137 (S): 2.231 -0.224 -1.443 -1.581 -1.329 0.027 RESID 138 (G): 4.551 ----- -3.532 -1.811 ----- 1.596 RESID 139 (T): -3.038 -0.306 -5.542 -4.365 -3.184 0.777 RESID 140 (L): 3.123 -0.725 -3.920 -2.862 -6.010 -0.232 RESID 141 (D): 1.717 -0.202 -4.237 -2.578 -2.294 -0.490 RESID 142 (L): -1.790 -0.344 -3.737 -0.148 0.669 -0.248 RESID 143 (D): -7.127 0.393 -2.424 -4.139 -5.233 0.695 RESID 144 (N): 4.085 0.063 -2.192 -3.781 -2.410 0.155 RESID 145 (I): -2.042 -0.787 -1.690 -1.122 -7.870 0.905 RESID 146 (D): 1.609 -0.153 -2.919 -2.764 0.063 0.288 RESID 147 (S): -4.429 -0.268 -2.748 -3.554 -4.973 0.258 RESID 148 (I): -6.747 0.273 -2.080 -3.139 -2.793 -1.033 RESID 149 (H): -4.990 0.770 -0.430 -2.378 -0.041 -0.137 RESID 150 (F): -5.639 -0.300 -2.310 0.308 -1.478 -0.543 RESID 151 (M): 0.056 -1.021 -4.118 -2.572 -2.622 0.126 RESID 152 (Y): -0.992 0.371 -2.602 -1.892 -0.523 -2.108 RESID 153 (A): -3.989 -0.104 -1.529 -2.898 0.419 2.181 RESID 154 (N): -0.633 0.121 -0.705 -2.780 -4.174 0.291 RESID 155 (N): 1.356 -0.131 -2.566 -2.970 -4.216 -0.256 RESID 156 (K): -2.092 -0.125 -1.749 -1.246 -3.790 0.082 RESID 157 (S): 2.270 0.189 -4.473 -2.301 -1.527 -0.117 RESID 158 (G): -0.066 ----- -3.605 -2.192 ----- -1.496 RESID 159 (K): -3.384 -0.137 -2.500 -2.260 -2.237 -0.550 RESID 160 (F): 2.672 0.127 -4.544 -3.360 -3.519 -0.146 RESID 161 (V): 6.571 -0.156 -3.846 -2.750 -3.709 0.072 RESID 162 (V): 0.377 0.159 -3.175 -4.060 -2.438 -0.275 RESID 163 (D): -5.922 0.071 -2.466 -3.713 -2.615 -0.374 RESID 164 (N): 2.818 -0.130 -3.994 -2.025 -2.004 0.767 RESID 165 (I): -2.330 0.800 -2.310 -3.426 -2.296 0.866 RESID 166 (K): 2.072 -0.271 -4.471 -1.901 -2.134 0.552 RESID 167 (L): -0.136 -0.636 -2.526 -3.179 -4.143 -0.405 RESID 168 (I): 1.317 0.059 -1.044 -1.605 -3.351 -0.544 RESID 169 (G): 6.162 ----- -4.560 -2.692 ----- 0.083 RESID 170 (A): -2.439 -0.510 -3.582 -3.186 -3.257 -0.326 RESID 171 (L): 4.651 -0.352 -1.860 -1.978 0.969 -0.281 DATA CS_STAT_INFO N RMS: 3.797 ppm Count: 160 Average Difference: -0.118 +/- 3.807 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 184 Average Difference: 0.108 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 2.986 ppm Count: 166 Average Difference: 2.767 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 2.823 ppm Count: 166 Average Difference: 2.560 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 3.062 ppm Count: 146 Average Difference: 2.600 +/- 1.624 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 160 Average Difference: -0.007 +/- 0.659 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 129.169 -10.258 RESID 2 (A): HA 4.038 4.038 4.534 -0.496 RESID 2 (A): C 173.886 173.886 176.947 -3.061 RESID 2 (A): CA 48.021 48.021 51.752 -3.731 RESID 2 (A): CB 19.688 19.688 17.347 2.341 RESID 2 (A): H 9.493 9.493 8.613 0.880 RESID 5 (V): N 119.415 119.415 118.367 1.048 RESID 5 (V): HA 4.069 4.069 4.193 -0.124 RESID 5 (V): C 173.798 173.798 174.705 -0.907 RESID 5 (V): CA 59.682 59.682 60.721 -1.039 RESID 5 (V): CB 29.997 29.997 34.781 -4.784 RESID 5 (V): H 7.656 7.656 7.349 0.307 RESID 6 (G): N 112.487 112.487 114.077 -1.590 RESID 6 (G): C 170.516 170.516 174.502 -3.986 RESID 6 (G): CA 43.067 43.067 44.970 -1.903 RESID 6 (G): H 8.680 8.680 8.549 0.131 RESID 7 (E): N 117.326 117.326 123.964 -6.638 RESID 7 (E): HA 5.244 5.244 4.554 0.690 RESID 7 (E): C 172.529 172.529 175.828 -3.299 RESID 7 (E): CA 52.023 52.023 55.146 -3.123 RESID 7 (E): CB 31.125 31.125 30.981 0.144 RESID 7 (E): H 7.947 7.947 7.891 0.056 RESID 8 (K): N 122.590 122.590 122.374 0.216 RESID 8 (K): HA 4.168 4.168 4.639 -0.471 RESID 8 (K): C 171.730 171.730 175.296 -3.566 RESID 8 (K): CA 52.385 52.385 54.966 -2.581 RESID 8 (K): CB 32.800 32.800 35.410 -2.610 RESID 8 (K): H 8.231 8.231 8.849 -0.618 RESID 9 (M): N 128.561 128.561 122.721 5.840 RESID 9 (M): HA 4.307 4.307 4.500 -0.193 RESID 9 (M): C 172.803 172.803 175.935 -3.132 RESID 9 (M): CA 52.889 52.889 54.854 -1.965 RESID 9 (M): CB 27.937 27.937 32.588 -4.651 RESID 9 (M): H 8.911 8.911 8.668 0.243 RESID 10 (L): N 129.819 129.819 119.530 10.289 RESID 10 (L): HA 4.529 4.529 4.644 -0.115 RESID 10 (L): C 174.825 174.825 176.464 -1.639 RESID 10 (L): CA 53.397 53.397 55.162 -1.765 RESID 10 (L): CB 40.054 40.054 43.424 -3.370 RESID 10 (L): H 9.648 9.648 8.368 1.280 RESID 11 (D): N 115.392 115.392 117.305 -1.913 RESID 11 (D): HA 4.544 4.544 4.632 -0.088 RESID 11 (D): C 170.600 170.600 173.721 -3.121 RESID 11 (D): CA 53.030 53.030 53.712 -0.682 RESID 11 (D): CB 39.845 39.845 43.782 -3.937 RESID 11 (D): H 7.998 7.998 7.741 0.257 RESID 12 (D): N 124.013 124.013 120.475 3.538 RESID 12 (D): HA 4.660 4.660 4.620 0.040 RESID 12 (D): C 174.882 174.882 175.943 -1.061 RESID 12 (D): CA 50.115 50.115 53.244 -3.129 RESID 12 (D): CB 37.821 37.821 42.060 -4.239 RESID 12 (D): H 7.883 7.883 8.430 -0.547 RESID 13 (F): N 117.201 117.201 116.551 0.650 RESID 13 (F): HA 4.053 4.053 4.190 -0.137 RESID 13 (F): C 171.859 171.859 175.239 -3.380 RESID 13 (F): CA 58.666 58.666 58.711 -0.045 RESID 13 (F): CB 31.854 31.854 36.432 -4.578 RESID 13 (F): H 9.163 9.163 7.514 1.649 RESID 14 (E): N 112.860 112.860 118.101 -5.241 RESID 14 (E): HA 4.851 4.851 4.307 0.544 RESID 14 (E): C 175.090 175.090 176.831 -1.741 RESID 14 (E): CA 51.695 51.695 56.816 -5.121 RESID 14 (E): CB 24.660 24.660 29.371 -4.711 RESID 14 (E): H 7.999 7.999 8.438 -0.439 RESID 15 (G): N 110.114 110.114 107.728 2.386 RESID 15 (G): C 171.456 171.456 172.929 -1.473 RESID 15 (G): CA 41.552 41.552 44.791 -3.239 RESID 15 (G): H 7.933 7.933 7.533 0.400 RESID 16 (V): N 121.850 121.850 119.456 2.394 RESID 16 (V): HA 4.038 4.038 4.120 -0.082 RESID 16 (V): C 172.975 172.975 176.617 -3.642 RESID 16 (V): CA 59.093 59.093 62.719 -3.626 RESID 16 (V): CB 29.945 29.945 32.769 -2.824 RESID 16 (V): H 8.122 8.122 8.041 0.081 RESID 17 (L): N 124.314 124.314 129.359 -5.045 RESID 17 (L): HA 4.663 4.663 4.566 0.097 RESID 17 (L): C 174.567 174.567 176.293 -1.726 RESID 17 (L): CA 52.524 52.524 55.694 -3.170 RESID 17 (L): CB 38.660 38.660 42.612 -3.952 RESID 17 (L): H 8.406 8.406 8.582 -0.176 RESID 18 (N): N 127.412 127.412 122.896 4.516 RESID 18 (N): HA 4.871 4.871 4.894 -0.023 RESID 18 (N): C 171.344 171.344 173.735 -2.391 RESID 18 (N): CA 50.842 50.842 52.630 -1.788 RESID 18 (N): CB 36.763 36.763 39.167 -2.405 RESID 18 (N): H 9.816 9.816 9.185 0.631 RESID 19 (W): N 119.781 119.781 119.986 -0.205 RESID 19 (W): HA 4.839 4.839 5.408 -0.569 RESID 19 (W): C 174.849 174.849 176.461 -1.612 RESID 19 (W): CA 55.103 55.103 56.550 -1.447 RESID 19 (W): CB 27.089 27.089 31.868 -4.779 RESID 19 (W): H 6.885 6.885 7.987 -1.102 RESID 20 (G): N 113.314 113.314 108.121 5.193 RESID 20 (G): C 171.151 171.151 172.516 -1.365 RESID 20 (G): CA 40.888 40.888 45.089 -4.201 RESID 20 (G): H 9.462 9.462 8.585 0.877 RESID 21 (S): N 115.038 115.038 115.694 -0.656 RESID 21 (S): HA 5.475 5.475 5.253 0.222 RESID 21 (S): C 170.160 170.160 173.271 -3.111 RESID 21 (S): CA 55.822 55.822 57.198 -1.376 RESID 21 (S): CB 63.809 63.809 67.142 -3.333 RESID 21 (S): H 8.859 8.859 8.355 0.504 RESID 22 (Y): N 118.021 118.021 118.687 -0.666 RESID 22 (Y): HA 5.101 5.101 5.012 0.089 RESID 22 (Y): C 170.458 170.458 173.587 -3.129 RESID 22 (Y): CA 53.421 53.421 56.205 -2.784 RESID 22 (Y): CB 37.562 37.562 40.881 -3.319 RESID 22 (Y): H 8.649 8.649 8.477 0.172 RESID 23 (S): N 109.482 109.482 115.320 -5.838 RESID 23 (S): HA 4.678 4.678 5.308 -0.630 RESID 23 (S): C 169.706 169.706 173.648 -3.942 RESID 23 (S): CA 55.522 55.522 57.102 -1.580 RESID 23 (S): CB 62.032 62.032 67.008 -4.976 RESID 23 (S): H 8.313 8.313 8.388 -0.075 RESID 24 (G): N 103.259 103.259 108.019 -4.760 RESID 24 (G): C 170.001 170.001 174.387 -4.386 RESID 24 (G): CA 42.577 42.577 43.097 -0.520 RESID 24 (G): H 7.126 7.126 8.143 -1.017 RESID 25 (E): N 116.189 116.189 120.800 -4.611 RESID 25 (E): HA 3.900 3.900 4.128 -0.228 RESID 25 (E): C 173.537 173.537 175.834 -2.297 RESID 25 (E): CA 53.365 53.365 56.713 -3.348 RESID 25 (E): CB 24.862 24.862 28.336 -3.474 RESID 25 (E): H 8.893 8.893 7.985 0.908 RESID 26 (G): N 106.643 106.643 107.216 -0.573 RESID 26 (G): C 171.415 171.415 173.567 -2.152 RESID 26 (G): CA 42.936 42.936 44.821 -1.885 RESID 26 (G): H 8.354 8.354 8.246 0.108 RESID 27 (A): N 123.381 123.381 123.543 -0.162 RESID 27 (A): HA 4.460 4.460 4.695 -0.235 RESID 27 (A): C 174.027 174.027 175.596 -1.569 RESID 27 (A): CA 49.327 49.327 51.601 -2.274 RESID 27 (A): CB 17.239 17.239 21.275 -4.036 RESID 27 (A): H 6.985 6.985 7.342 -0.357 RESID 28 (K): N 117.403 117.403 120.019 -2.616 RESID 28 (K): HA 4.670 4.670 4.642 0.028 RESID 28 (K): C 171.111 171.111 174.773 -3.662 RESID 28 (K): CA 52.179 52.179 55.514 -3.336 RESID 28 (K): CB 34.430 34.430 36.358 -1.928 RESID 28 (K): H 8.514 8.514 8.289 0.225 RESID 29 (V): N 117.856 117.856 123.730 -5.874 RESID 29 (V): HA 5.059 5.059 4.859 0.200 RESID 29 (V): C 169.490 169.490 175.313 -5.823 RESID 29 (V): CA 56.865 56.865 60.945 -4.080 RESID 29 (V): CB 31.220 31.220 34.789 -3.569 RESID 29 (V): H 8.222 8.222 8.496 -0.274 RESID 30 (S): N 120.606 120.606 120.881 -0.275 RESID 30 (S): HA 4.782 4.782 4.731 0.051 RESID 30 (S): C 170.056 170.056 172.054 -1.998 RESID 30 (S): CA 54.210 54.210 57.730 -3.519 RESID 30 (S): CB 62.973 62.973 66.669 -3.696 RESID 30 (S): H 8.616 8.616 8.788 -0.172 RESID 31 (T): N 112.519 112.519 115.691 -3.172 RESID 31 (T): HA 5.458 5.458 4.680 0.778 RESID 31 (T): C 171.658 171.658 172.407 -0.749 RESID 31 (T): CA 55.997 55.997 61.394 -5.397 RESID 31 (T): CB 69.505 69.505 70.578 -1.073 RESID 31 (T): H 8.289 8.289 8.268 0.021 RESID 32 (K): N 119.281 119.281 124.756 -5.475 RESID 32 (K): HA 4.516 4.516 4.666 -0.150 RESID 32 (K): C 171.474 171.474 174.554 -3.080 RESID 32 (K): CA 52.702 52.702 54.626 -1.924 RESID 32 (K): CB 33.801 33.801 34.692 -0.891 RESID 32 (K): H 8.338 8.338 8.408 -0.070 RESID 33 (I): N 124.191 124.191 122.619 1.572 RESID 33 (I): HA 4.784 4.784 4.693 0.091 RESID 33 (I): C 173.484 173.484 176.467 -2.983 RESID 33 (I): CA 57.117 57.117 61.093 -3.976 RESID 33 (I): CB 33.215 33.215 36.860 -3.645 RESID 33 (I): H 8.600 8.600 8.443 0.157 RESID 34 (V): N 121.673 121.673 124.039 -2.366 RESID 34 (V): HA 4.634 4.634 4.660 -0.026 RESID 34 (V): C 172.431 172.431 174.937 -2.506 RESID 34 (V): CA 56.386 56.386 58.912 -2.526 RESID 34 (V): CB 33.771 33.771 34.623 -0.852 RESID 34 (V): H 8.290 8.290 8.758 -0.468 RESID 35 (S): N 115.567 115.567 117.033 -1.466 RESID 35 (S): HA 4.383 4.383 4.658 -0.275 RESID 35 (S): C 171.802 171.802 175.371 -3.569 RESID 35 (S): CA 58.272 58.272 59.741 -1.469 RESID 35 (S): CB 60.316 60.316 63.113 -2.797 RESID 35 (S): H 8.211 8.211 8.489 -0.278 RESID 36 (G): N 113.901 113.901 113.499 0.402 RESID 36 (G): C 170.141 170.141 173.415 -3.274 RESID 36 (G): CA 40.427 40.427 44.481 -4.054 RESID 36 (G): H 9.139 9.139 8.460 0.679 RESID 37 (K): N 129.295 129.295 118.621 10.674 RESID 37 (K): HA 3.157 3.157 3.932 -0.775 RESID 37 (K): C 174.767 174.767 176.181 -1.414 RESID 37 (K): CA 55.258 55.258 56.440 -1.182 RESID 37 (K): CB 29.133 29.133 32.700 -3.567 RESID 37 (K): H 8.397 8.397 7.989 0.408 RESID 38 (T): N 109.702 109.702 111.093 -1.391 RESID 38 (T): HA 4.187 4.187 4.488 -0.301 RESID 38 (T): C 171.554 171.554 174.510 -2.956 RESID 38 (T): CA 56.978 56.978 60.760 -3.782 RESID 38 (T): CB 67.587 67.587 70.683 -3.096 RESID 38 (T): H 7.329 7.329 8.144 -0.815 RESID 39 (G): C 172.157 172.157 174.463 -2.306 RESID 39 (G): CA 43.730 43.730 46.184 -2.454 RESID 40 (N): N 129.447 129.447 123.214 6.233 RESID 40 (N): HA 5.328 5.328 5.500 -0.172 RESID 40 (N): C 173.472 173.472 175.844 -2.372 RESID 40 (N): CA 50.075 50.075 52.447 -2.372 RESID 40 (N): CB 37.921 37.921 40.648 -2.727 RESID 40 (N): H 10.806 10.806 8.625 2.181 RESID 41 (G): N 111.071 111.071 106.822 4.249 RESID 41 (G): C 166.402 166.402 171.900 -5.498 RESID 41 (G): CA 41.543 41.543 44.782 -3.239 RESID 41 (G): H 9.527 9.527 8.945 0.582 RESID 42 (M): N 118.852 118.852 119.536 -0.684 RESID 42 (M): HA 4.664 4.664 4.815 -0.151 RESID 42 (M): C 170.893 170.893 173.685 -2.792 RESID 42 (M): CA 51.269 51.269 53.820 -2.551 RESID 42 (M): CB 33.077 33.077 35.472 -2.395 RESID 42 (M): H 7.365 7.365 8.147 -0.782 RESID 43 (E): N 128.010 128.010 127.153 0.857 RESID 43 (E): HA 4.660 4.660 4.965 -0.305 RESID 43 (E): C 172.450 172.450 174.188 -1.738 RESID 43 (E): CA 51.351 51.351 54.541 -3.190 RESID 43 (E): CB 30.098 30.098 32.866 -2.768 RESID 43 (E): H 9.209 9.209 8.612 0.597 RESID 44 (V): N 131.323 131.323 126.183 5.140 RESID 44 (V): HA 4.158 4.158 4.556 -0.398 RESID 44 (V): C 171.459 171.459 172.638 -1.179 RESID 44 (V): CA 58.082 58.082 59.148 -1.067 RESID 44 (V): CB 28.634 28.634 34.744 -6.110 RESID 44 (V): H 8.875 8.875 8.531 0.344 RESID 45 (S): N 120.580 120.580 122.327 -1.747 RESID 45 (S): HA 4.765 4.765 4.979 -0.214 RESID 45 (S): C 170.275 170.275 172.474 -2.199 RESID 45 (S): CA 53.422 53.422 56.129 -2.707 RESID 45 (S): CB 61.255 61.255 65.811 -4.556 RESID 45 (S): H 8.367 8.367 8.561 -0.194 RESID 46 (Y): N 123.307 123.307 120.355 2.952 RESID 46 (Y): HA 5.102 5.102 5.166 -0.064 RESID 46 (Y): C 171.426 171.426 175.547 -4.121 RESID 46 (Y): CA 52.054 52.054 55.677 -3.623 RESID 46 (Y): CB 37.217 37.217 41.765 -4.548 RESID 46 (Y): H 8.334 8.334 9.056 -0.722 RESID 47 (T): N 118.464 118.464 117.918 0.546 RESID 47 (T): HA 4.588 4.588 4.610 -0.022 RESID 47 (T): C 171.383 171.383 173.721 -2.338 RESID 47 (T): CA 57.858 57.858 61.482 -3.624 RESID 47 (T): CB 68.591 68.591 70.787 -2.196 RESID 47 (T): H 8.787 8.787 8.601 0.186 RESID 48 (G): N 112.382 112.382 112.465 -0.083 RESID 48 (G): C 170.390 170.390 172.825 -2.435 RESID 48 (G): CA 42.053 42.053 44.097 -2.044 RESID 48 (G): H 7.539 7.539 8.543 -1.004 RESID 49 (T): N 106.661 106.661 112.151 -5.490 RESID 49 (T): HA 4.706 4.706 4.646 0.060 RESID 49 (T): C 172.345 172.345 175.265 -2.920 RESID 49 (T): CA 57.111 57.111 60.443 -3.332 RESID 49 (T): CB 69.501 69.501 71.396 -1.895 RESID 49 (T): H 7.897 7.897 7.621 0.276 RESID 50 (T): N 118.387 118.387 113.722 4.665 RESID 50 (T): HA 3.909 3.909 4.151 -0.242 RESID 50 (T): C 172.491 172.491 174.540 -2.049 RESID 50 (T): CA 64.451 64.451 64.930 -0.479 RESID 50 (T): CB 66.225 66.225 68.583 -2.358 RESID 50 (T): H 8.739 8.739 8.663 0.076 RESID 51 (D): N 117.881 117.881 118.496 -0.615 RESID 51 (D): HA 4.800 4.800 4.768 0.032 RESID 51 (D): C 172.713 172.713 175.553 -2.840 RESID 51 (D): CA 52.027 52.027 54.162 -2.135 RESID 51 (D): CB 38.434 38.434 41.466 -3.032 RESID 51 (D): H 8.562 8.562 8.368 0.194 RESID 52 (G): N 107.214 107.214 109.095 -1.881 RESID 52 (G): C 169.555 169.555 172.318 -2.763 RESID 52 (G): CA 42.765 42.765 44.984 -2.220 RESID 52 (G): H 7.486 7.486 7.763 -0.277 RESID 53 (Y): N 112.696 112.696 120.708 -8.012 RESID 53 (Y): HA 3.384 3.384 3.500 -0.116 RESID 53 (Y): C 168.920 168.920 173.768 -4.848 RESID 53 (Y): CA 51.826 51.826 54.417 -2.591 RESID 53 (Y): CB 38.843 38.843 39.765 -0.922 RESID 53 (Y): H 6.745 6.745 7.497 -0.752 RESID 54 (W): N 112.565 112.565 116.294 -3.729 RESID 54 (W): HA 5.176 5.176 5.947 -0.771 RESID 54 (W): C 170.886 170.886 174.901 -4.015 RESID 54 (W): CA 52.083 52.083 55.500 -3.417 RESID 54 (W): CB 29.623 29.623 33.367 -3.744 RESID 54 (W): H 6.210 6.210 7.926 -1.716 RESID 55 (G): N 108.401 108.401 106.516 1.885 RESID 55 (G): C 167.661 167.661 171.461 -3.800 RESID 55 (G): CA 43.201 43.201 45.942 -2.741 RESID 55 (G): H 8.512 8.512 8.463 0.049 RESID 56 (T): N 113.411 113.411 114.750 -1.339 RESID 56 (T): HA 5.692 5.692 5.072 0.620 RESID 56 (T): C 170.091 170.091 172.651 -2.560 RESID 56 (T): CA 56.843 56.843 60.903 -4.060 RESID 56 (T): CB 68.755 68.755 71.425 -2.670 RESID 56 (T): H 9.346 9.346 8.980 0.366 RESID 57 (V): N 123.444 123.444 124.989 -1.545 RESID 57 (V): HA 5.286 5.286 4.840 0.446 RESID 57 (V): C 168.948 168.948 173.952 -5.004 RESID 57 (V): CA 55.687 55.687 61.069 -5.382 RESID 57 (V): CB 33.066 33.066 35.372 -2.306 RESID 57 (V): H 8.773 8.773 8.838 -0.065 RESID 58 (Y): N 130.962 130.962 127.445 3.517 RESID 58 (Y): HA 4.399 4.399 4.404 -0.005 RESID 58 (Y): C 171.811 171.811 173.728 -1.917 RESID 58 (Y): CA 50.946 50.946 55.529 -4.583 RESID 58 (Y): CB 34.494 34.494 40.767 -6.273 RESID 58 (Y): H 8.446 8.446 8.757 -0.311 RESID 59 (S): N 122.943 122.943 122.478 0.465 RESID 59 (S): HA 4.106 4.106 4.726 -0.620 RESID 59 (S): C 170.628 170.628 173.237 -2.609 RESID 59 (S): CA 55.201 55.201 57.126 -1.925 RESID 59 (S): CB 59.629 59.629 64.013 -4.384 RESID 59 (S): H 8.134 8.134 7.893 0.241 RESID 60 (L): N 127.052 127.052 128.170 -1.118 RESID 60 (L): HA 3.962 3.962 4.275 -0.313 RESID 60 (L): C 174.212 174.212 176.114 -1.902 RESID 60 (L): CA 49.918 49.918 53.667 -3.749 RESID 60 (L): CB 39.095 39.095 41.869 -2.774 RESID 60 (L): H 7.663 7.663 7.746 -0.083 RESID 61 (P): HA 4.356 4.356 4.215 0.141 RESID 61 (P): C 173.235 173.235 176.262 -3.027 RESID 61 (P): CA 61.138 61.138 64.086 -2.948 RESID 61 (P): CB 29.071 29.071 32.050 -2.979 RESID 62 (D): N 115.716 115.716 117.960 -2.244 RESID 62 (D): HA 4.601 4.601 4.845 -0.244 RESID 62 (D): C 172.630 172.630 176.227 -3.597 RESID 62 (D): CA 50.488 50.488 53.955 -3.466 RESID 62 (D): CB 39.854 39.854 44.054 -4.200 RESID 62 (D): H 6.803 6.803 8.026 -1.223 RESID 63 (G): N 112.661 112.661 107.750 4.911 RESID 63 (G): C 170.109 170.109 172.467 -2.358 RESID 63 (G): CA 42.805 42.805 44.530 -1.725 RESID 63 (G): H 8.317 8.317 8.730 -0.413 RESID 64 (D): N 114.863 114.863 117.726 -2.863 RESID 64 (D): HA 5.097 5.097 5.046 0.051 RESID 64 (D): C 174.212 174.212 175.279 -1.067 RESID 64 (D): CA 49.918 49.918 51.972 -2.054 RESID 64 (D): CB 36.885 36.885 41.277 -4.392 RESID 64 (D): H 7.648 7.648 7.816 -0.168 RESID 65 (W): N 130.890 130.890 123.386 7.504 RESID 65 (W): HA 5.181 5.181 5.005 0.176 RESID 65 (W): C 173.655 173.655 174.808 -1.153 RESID 65 (W): CA 51.834 51.834 56.082 -4.248 RESID 65 (W): CB 26.485 26.485 28.716 -2.231 RESID 65 (W): H 9.555 9.555 8.340 1.215 RESID 66 (S): N 113.932 113.932 114.912 -0.980 RESID 66 (S): HA 3.824 3.824 4.478 -0.654 RESID 66 (S): CA 59.471 59.471 57.691 1.780 RESID 66 (S): CB 60.352 60.352 64.648 -4.296 RESID 66 (S): H 8.376 8.376 7.687 0.689 RESID 67 (K): C 172.533 172.533 176.430 -3.897 RESID 68 (W): N 121.153 121.153 118.049 3.104 RESID 68 (W): HA 4.920 4.920 4.951 -0.031 RESID 68 (W): C 171.727 171.727 174.658 -2.931 RESID 68 (W): CA 53.278 53.278 55.691 -2.413 RESID 68 (W): CB 33.263 33.263 29.318 3.945 RESID 68 (W): H 7.864 7.864 7.899 -0.035 RESID 69 (L): C 175.012 175.012 176.071 -1.059 RESID 69 (L): CA 53.408 53.408 54.019 -0.611 RESID 69 (L): CB 43.978 43.978 45.421 -1.443 RESID 70 (K): N 117.211 117.211 119.439 -2.228 RESID 70 (K): HA 4.200 4.200 4.494 -0.294 RESID 70 (K): C 169.739 169.739 174.759 -5.020 RESID 70 (K): CA 50.494 50.494 54.206 -3.712 RESID 70 (K): CB 34.661 34.661 35.656 -0.995 RESID 70 (K): H 8.154 8.154 8.862 -0.708 RESID 71 (I): N 118.421 118.421 120.411 -1.990 RESID 71 (I): HA 5.020 5.020 4.743 0.277 RESID 71 (I): C 169.064 169.064 174.059 -4.995 RESID 71 (I): CA 55.070 55.070 59.203 -4.133 RESID 71 (I): CB 39.510 39.510 41.104 -1.594 RESID 71 (I): H 7.637 7.637 7.681 -0.044 RESID 72 (S): N 120.731 120.731 120.655 0.076 RESID 72 (S): HA 5.685 5.685 5.506 0.179 RESID 72 (S): C 170.043 170.043 173.594 -3.551 RESID 72 (S): CA 52.116 52.116 56.417 -4.301 RESID 72 (S): CB 63.663 63.663 65.988 -2.325 RESID 72 (S): H 9.067 9.067 9.097 -0.030 RESID 73 (F): N 117.217 117.217 116.839 0.378 RESID 73 (F): HA 5.145 5.145 5.756 -0.611 RESID 73 (F): C 170.129 170.129 174.018 -3.889 RESID 73 (F): CA 53.597 53.597 55.337 -1.740 RESID 73 (F): CB 38.407 38.407 41.585 -3.178 RESID 73 (F): H 7.912 7.912 8.578 -0.666 RESID 74 (D): N 119.911 119.911 119.672 0.239 RESID 74 (D): HA 5.960 5.960 5.729 0.231 RESID 74 (D): C 173.482 173.482 175.046 -1.564 RESID 74 (D): CA 50.670 50.670 54.098 -3.428 RESID 74 (D): CB 41.225 41.225 45.115 -3.890 RESID 74 (D): H 8.827 8.827 8.971 -0.144 RESID 75 (I): N 121.069 121.069 121.727 -0.658 RESID 75 (I): HA 6.067 6.067 5.336 0.731 RESID 75 (I): C 171.095 171.095 173.262 -2.167 RESID 75 (I): CA 57.461 57.461 59.508 -2.047 RESID 75 (I): CB 41.564 41.564 42.922 -1.358 RESID 75 (I): H 9.550 9.550 9.230 0.320 RESID 76 (K): N 124.463 124.463 125.095 -0.632 RESID 76 (K): HA 4.633 4.633 4.685 -0.052 RESID 76 (K): C 172.004 172.004 174.554 -2.550 RESID 76 (K): CA 53.150 53.150 54.248 -1.098 RESID 76 (K): CB 32.389 32.389 36.454 -4.065 RESID 76 (K): H 8.274 8.274 8.632 -0.358 RESID 77 (S): N 119.033 119.033 117.302 1.731 RESID 77 (S): HA 4.603 4.603 4.338 0.265 RESID 77 (S): C 172.505 172.505 173.802 -1.297 RESID 77 (S): CA 54.728 54.728 59.801 -5.073 RESID 77 (S): CB 61.565 61.565 63.705 -2.140 RESID 77 (S): H 9.149 9.149 8.427 0.722 RESID 78 (V): N 119.790 119.790 121.888 -2.098 RESID 78 (V): HA 4.182 4.182 4.285 -0.103 RESID 78 (V): C 172.726 172.726 173.786 -1.060 RESID 78 (V): CA 59.438 59.438 61.817 -2.379 RESID 78 (V): CB 29.979 29.979 33.555 -3.576 RESID 78 (V): H 7.955 7.955 8.038 -0.083 RESID 79 (D): N 119.326 119.326 120.872 -1.546 RESID 79 (D): HA 4.548 4.548 4.713 -0.165 RESID 79 (D): C 174.036 174.036 176.958 -2.922 RESID 79 (D): CA 50.812 50.812 53.790 -2.978 RESID 79 (D): CB 38.852 38.852 42.019 -3.167 RESID 79 (D): H 8.067 8.067 7.495 0.572 RESID 80 (G): N 108.328 108.328 108.819 -0.491 RESID 80 (G): C 171.629 171.629 174.100 -2.471 RESID 80 (G): CA 42.838 42.838 45.574 -2.736 RESID 80 (G): H 8.210 8.210 8.462 -0.252 RESID 81 (S): N 116.160 116.160 115.139 1.021 RESID 81 (S): HA 4.377 4.377 4.780 -0.403 RESID 81 (S): C 171.425 171.425 173.200 -1.775 RESID 81 (S): CA 55.327 55.327 57.027 -1.700 RESID 81 (S): CB 61.781 61.781 64.701 -2.920 RESID 81 (S): H 8.026 8.026 7.630 0.396 RESID 82 (A): N 128.179 128.179 127.924 0.255 RESID 82 (A): HA 4.808 4.808 4.876 -0.068 RESID 82 (A): C 173.052 173.052 176.546 -3.494 RESID 82 (A): CA 48.797 48.797 50.525 -1.728 RESID 82 (A): CB 16.231 16.231 19.342 -3.111 RESID 82 (A): H 8.575 8.575 8.589 -0.014 RESID 83 (N): N 119.957 119.957 118.515 1.442 RESID 83 (N): HA 4.863 4.863 4.553 0.310 RESID 83 (N): C 170.563 170.563 174.867 -4.304 RESID 83 (N): CA 50.517 50.517 53.249 -2.732 RESID 83 (N): CB 38.523 38.523 40.014 -1.491 RESID 83 (N): H 8.181 8.181 7.662 0.519 RESID 84 (E): N 127.466 127.466 121.021 6.445 RESID 84 (E): HA 4.505 4.505 4.673 -0.168 RESID 84 (E): C 171.338 171.338 176.611 -5.273 RESID 84 (E): CA 54.564 54.564 56.362 -1.798 RESID 84 (E): CB 28.437 28.437 30.389 -1.952 RESID 84 (E): H 8.030 8.030 8.484 -0.454 RESID 85 (I): N 117.650 117.650 120.268 -2.618 RESID 85 (I): HA 4.441 4.441 4.604 -0.163 RESID 85 (I): C 171.646 171.646 173.391 -1.745 RESID 85 (I): CA 57.923 57.923 58.799 -0.876 RESID 85 (I): CB 40.072 40.072 41.865 -1.793 RESID 85 (I): H 8.785 8.785 8.886 -0.101 RESID 86 (R): N 116.240 116.240 119.741 -3.501 RESID 86 (R): HA 5.223 5.223 5.188 0.035 RESID 86 (R): C 171.571 171.571 174.812 -3.241 RESID 86 (R): CA 52.830 52.830 54.019 -1.188 RESID 86 (R): CB 31.905 31.905 34.433 -2.528 RESID 86 (R): H 9.004 9.004 8.709 0.295 RESID 87 (F): N 123.240 123.240 123.706 -0.466 RESID 87 (F): HA 5.283 5.283 5.993 -0.710 RESID 87 (F): C 170.766 170.766 175.247 -4.481 RESID 87 (F): CA 53.640 53.640 55.329 -1.689 RESID 87 (F): CB 39.828 39.828 42.045 -2.217 RESID 87 (F): H 9.078 9.078 9.056 0.022 RESID 88 (M): N 129.716 129.716 120.796 8.920 RESID 88 (M): HA 5.645 5.645 6.140 -0.495 RESID 88 (M): C 170.510 170.510 174.318 -3.808 RESID 88 (M): CA 50.807 50.807 54.937 -4.130 RESID 88 (M): CB 37.032 37.032 37.770 -0.738 RESID 88 (M): H 8.668 8.668 9.646 -0.978 RESID 89 (I): N 124.543 124.543 121.997 2.546 RESID 89 (I): HA 4.319 4.319 5.154 -0.835 RESID 89 (I): C 170.827 170.827 173.940 -3.113 RESID 89 (I): CA 57.785 57.785 59.744 -1.959 RESID 89 (I): CB 38.731 38.731 42.838 -4.107 RESID 89 (I): H 9.092 9.092 9.237 -0.145 RESID 90 (A): N 128.515 128.515 128.005 0.510 RESID 90 (A): C 175.845 175.845 176.227 -0.382 RESID 90 (A): CA 46.613 46.613 49.880 -3.267 RESID 90 (A): CB 18.115 18.115 21.314 -3.199 RESID 90 (A): H 8.586 8.586 8.877 -0.291 RESID 91 (E): N 121.430 121.430 125.536 -4.106 RESID 91 (E): HA 4.498 4.498 4.896 -0.398 RESID 91 (E): C 173.922 173.922 177.155 -3.233 RESID 91 (E): CA 52.879 52.879 55.851 -2.972 RESID 91 (E): CB 29.600 29.600 31.943 -2.343 RESID 91 (E): H 8.567 8.567 8.707 -0.140 RESID 92 (K): N 117.547 117.547 120.575 -3.028 RESID 92 (K): HA 4.162 4.162 4.382 -0.220 RESID 92 (K): C 174.625 174.625 177.259 -2.634 RESID 92 (K): CA 54.194 54.194 55.638 -1.444 RESID 92 (K): CB 30.310 30.310 32.882 -2.572 RESID 92 (K): H 7.811 7.811 8.386 -0.575 RESID 93 (S): N 114.967 114.967 115.987 -1.020 RESID 93 (S): HA 3.991 3.991 4.502 -0.511 RESID 93 (S): C 174.908 174.908 175.877 -0.969 RESID 93 (S): CA 53.457 53.457 58.493 -5.036 RESID 93 (S): CB 61.280 61.280 63.831 -2.551 RESID 93 (S): H 8.003 8.003 8.843 -0.840 RESID 94 (I): N 121.963 121.963 121.401 0.562 RESID 94 (I): HA 4.213 4.213 4.245 -0.032 RESID 94 (I): C 173.932 173.932 176.523 -2.591 RESID 94 (I): CA 60.133 60.133 61.735 -1.602 RESID 94 (I): CB 35.695 35.695 38.139 -2.444 RESID 94 (I): H 9.066 9.066 8.658 0.408 RESID 95 (N): N 117.377 117.377 119.991 -2.614 RESID 95 (N): HA 4.888 4.888 4.775 0.113 RESID 95 (N): C 173.552 173.552 176.089 -2.537 RESID 95 (N): CA 48.970 48.970 53.252 -4.282 RESID 95 (N): CB 36.412 36.412 38.561 -2.149 RESID 95 (N): H 8.017 8.017 8.306 -0.289 RESID 96 (G): N 106.661 106.661 107.466 -0.805 RESID 96 (G): C 170.491 170.491 173.954 -3.463 RESID 96 (G): CA 43.048 43.048 45.270 -2.222 RESID 96 (G): H 7.311 7.311 7.939 -0.628 RESID 97 (V): N 119.605 119.605 120.844 -1.239 RESID 97 (V): HA 4.191 4.191 4.207 -0.016 RESID 97 (V): C 173.482 173.482 175.513 -2.031 RESID 97 (V): CA 58.932 58.932 61.674 -2.742 RESID 97 (V): CB 30.676 30.676 33.873 -3.197 RESID 97 (V): H 7.551 7.551 7.405 0.146 RESID 98 (G): N 115.147 115.147 113.940 1.207 RESID 98 (G): C 169.827 169.827 173.265 -3.438 RESID 98 (G): CA 42.612 42.612 44.758 -2.146 RESID 98 (G): H 8.655 8.655 8.465 0.190 RESID 99 (D): N 119.229 119.229 123.139 -3.910 RESID 99 (D): HA 4.465 4.465 4.879 -0.414 RESID 99 (D): C 172.259 172.259 176.184 -3.925 RESID 99 (D): CA 50.287 50.287 53.660 -3.373 RESID 99 (D): CB 38.909 38.909 42.905 -3.996 RESID 99 (D): H 8.530 8.530 8.201 0.329 RESID 100 (G): N 109.038 109.038 107.909 1.129 RESID 100 (G): C 167.303 167.303 173.013 -5.710 RESID 100 (G): CA 39.866 39.866 44.217 -4.351 RESID 100 (G): H 8.065 8.065 8.488 -0.423 RESID 101 (E): N 120.180 120.180 119.300 0.880 RESID 101 (E): HA 3.977 3.977 4.197 -0.220 RESID 101 (E): C 173.370 173.370 175.762 -2.392 RESID 101 (E): CA 55.141 55.141 55.997 -0.856 RESID 101 (E): CB 30.889 30.889 30.230 0.659 RESID 101 (E): H 8.192 8.192 8.632 -0.440 RESID 102 (H): N 126.644 126.644 120.418 6.226 RESID 102 (H): HA 5.185 5.185 5.286 -0.101 RESID 102 (H): C 174.307 174.307 174.702 -0.395 RESID 102 (H): CA 52.679 52.679 54.583 -1.904 RESID 102 (H): CB 33.514 33.514 32.284 1.230 RESID 102 (H): H 9.908 9.908 8.740 1.168 RESID 103 (W): N 125.439 125.439 122.235 3.204 RESID 103 (W): HA 4.816 4.816 5.533 -0.717 RESID 103 (W): C 173.005 173.005 175.112 -2.107 RESID 103 (W): CA 54.621 54.621 56.406 -1.785 RESID 103 (W): CB 28.956 28.956 32.578 -3.622 RESID 103 (W): H 9.098 9.098 9.244 -0.146 RESID 104 (V): N 113.640 113.640 117.673 -4.033 RESID 104 (V): HA 5.936 5.936 5.743 0.193 RESID 104 (V): C 173.157 173.157 173.686 -0.529 RESID 104 (V): CA 57.046 57.046 59.553 -2.507 RESID 104 (V): CB 35.223 35.223 35.904 -0.681 RESID 104 (V): H 10.072 10.072 9.560 0.512 RESID 105 (Y): N 123.214 123.214 124.634 -1.420 RESID 105 (Y): HA 4.445 4.445 4.829 -0.384 RESID 105 (Y): C 171.718 171.718 173.278 -1.560 RESID 105 (Y): CA 56.486 56.486 57.095 -0.609 RESID 105 (Y): CB 40.749 40.749 41.401 -0.652 RESID 105 (Y): H 9.042 9.042 9.197 -0.155 RESID 106 (S): N 123.621 123.621 122.871 0.750 RESID 106 (S): HA 5.034 5.034 5.284 -0.250 RESID 106 (S): C 170.101 170.101 172.807 -2.706 RESID 106 (S): CA 56.663 56.663 56.776 -0.113 RESID 106 (S): CB 60.890 60.890 64.749 -3.860 RESID 106 (S): H 7.675 7.675 8.379 -0.704 RESID 107 (I): N 119.859 119.859 119.642 0.217 RESID 107 (I): HA 4.559 4.559 4.354 0.205 RESID 107 (I): C 171.191 171.191 172.964 -1.773 RESID 107 (I): CA 56.820 56.820 59.000 -2.180 RESID 107 (I): CB 39.567 39.567 40.826 -1.259 RESID 107 (I): H 8.755 8.755 8.712 0.043 RESID 108 (T): N 118.462 118.462 113.413 5.049 RESID 108 (T): HA 4.803 4.803 5.100 -0.297 RESID 108 (T): C 170.167 170.167 172.435 -2.268 RESID 108 (T): CA 56.354 56.354 58.540 -2.186 RESID 108 (T): CB 67.243 67.243 69.955 -2.712 RESID 108 (T): H 8.692 8.692 8.108 0.584 RESID 109 (P): HA 4.181 4.181 4.588 -0.407 RESID 109 (P): C 171.335 171.335 175.280 -3.945 RESID 109 (P): CA 59.664 59.664 62.260 -2.596 RESID 109 (P): CB 29.828 29.828 33.653 -3.825 RESID 110 (D): N 123.374 123.374 119.367 4.007 RESID 110 (D): HA 4.971 4.971 4.828 0.143 RESID 110 (D): C 174.045 174.045 176.987 -2.942 RESID 110 (D): CA 49.837 49.837 53.334 -3.497 RESID 110 (D): CB 40.210 40.210 44.462 -4.252 RESID 110 (D): H 8.965 8.965 8.416 0.549 RESID 111 (S): N 112.070 112.070 114.454 -2.384 RESID 111 (S): HA 4.173 4.173 4.222 -0.049 RESID 111 (S): C 171.582 171.582 174.139 -2.557 RESID 111 (S): CA 58.137 58.137 59.862 -1.725 RESID 111 (S): CB 60.860 60.860 63.560 -2.700 RESID 111 (S): H 8.226 8.226 8.641 -0.415 RESID 112 (S): N 116.702 116.702 114.649 2.053 RESID 112 (S): HA 4.682 4.682 4.538 0.144 RESID 112 (S): C 170.184 170.184 173.509 -3.325 RESID 112 (S): CA 53.779 53.779 57.229 -3.450 RESID 112 (S): CB 62.682 62.682 64.992 -2.310 RESID 112 (S): H 7.869 7.869 7.534 0.335 RESID 113 (W): N 120.476 120.476 123.491 -3.015 RESID 113 (W): HA 4.355 4.355 4.632 -0.277 RESID 113 (W): C 174.499 174.499 176.970 -2.471 RESID 113 (W): CA 56.619 56.619 58.194 -1.575 RESID 113 (W): CB 27.001 27.001 29.823 -2.822 RESID 113 (W): H 8.260 8.260 8.590 -0.330 RESID 114 (K): N 123.347 123.347 124.786 -1.439 RESID 114 (K): HA 4.682 4.682 4.831 -0.149 RESID 114 (K): C 172.549 172.549 175.796 -3.247 RESID 114 (K): CA 52.647 52.647 54.184 -1.537 RESID 114 (K): CB 33.929 33.929 36.390 -2.461 RESID 114 (K): H 8.603 8.603 8.884 -0.281 RESID 115 (T): N 120.692 120.692 119.210 1.482 RESID 115 (T): HA 5.022 5.022 4.539 0.483 RESID 115 (T): C 171.606 171.606 174.345 -2.739 RESID 115 (T): CA 59.400 59.400 63.072 -3.672 RESID 115 (T): CB 66.700 66.700 68.971 -2.271 RESID 115 (T): H 8.618 8.618 8.667 -0.049 RESID 116 (I): N 132.182 132.182 130.765 1.417 RESID 116 (I): HA 3.942 3.942 4.135 -0.193 RESID 116 (I): C 170.665 170.665 174.420 -3.755 RESID 116 (I): CA 56.163 56.163 58.333 -2.170 RESID 116 (I): CB 33.970 33.970 35.199 -1.229 RESID 116 (I): H 9.357 9.357 8.951 0.406 RESID 117 (E): N 124.224 124.224 126.146 -1.922 RESID 117 (E): HA 4.668 4.668 4.955 -0.287 RESID 117 (E): C 173.180 173.180 175.775 -2.595 RESID 117 (E): CA 51.479 51.479 54.664 -3.185 RESID 117 (E): CB 29.301 29.301 30.353 -1.052 RESID 117 (E): H 7.986 7.986 7.853 0.133 RESID 118 (I): N 125.305 125.305 123.172 2.133 RESID 118 (I): HA 4.207 4.207 4.498 -0.291 RESID 118 (I): C 171.539 171.539 173.802 -2.263 RESID 118 (I): CA 55.340 55.340 58.030 -2.690 RESID 118 (I): CB 37.096 37.096 41.748 -4.652 RESID 118 (I): H 9.208 9.208 8.603 0.605 RESID 119 (P): HA 4.185 4.185 4.499 -0.314 RESID 119 (P): C 176.546 176.546 177.275 -0.729 RESID 119 (P): CA 59.165 59.165 62.402 -3.237 RESID 119 (P): CB 28.703 28.703 31.100 -2.397 RESID 120 (F): N 124.941 124.941 116.046 8.895 RESID 120 (F): HA 4.835 4.835 4.200 0.635 RESID 120 (F): C 175.393 175.393 176.894 -1.501 RESID 120 (F): CA 58.828 58.828 60.428 -1.599 RESID 120 (F): CB 34.994 34.994 36.545 -1.551 RESID 120 (F): H 8.057 8.057 7.398 0.659 RESID 121 (S): N 110.582 110.582 115.202 -4.620 RESID 121 (S): HA 4.428 4.428 4.327 0.101 RESID 121 (S): C 173.065 173.065 174.839 -1.774 RESID 121 (S): CA 57.242 57.242 60.134 -2.892 RESID 121 (S): CB 60.389 60.389 63.184 -2.795 RESID 121 (S): H 8.238 8.238 8.001 0.237 RESID 122 (S): N 117.167 117.167 115.784 1.383 RESID 122 (S): HA 4.720 4.720 4.358 0.362 RESID 122 (S): C 172.145 172.145 173.926 -1.781 RESID 122 (S): CA 57.380 57.380 58.574 -1.194 RESID 122 (S): CB 61.330 61.330 62.837 -1.507 RESID 122 (S): H 8.407 8.407 7.813 0.594 RESID 123 (F): N 119.784 119.784 120.947 -1.163 RESID 123 (F): HA 4.438 4.438 4.993 -0.555 RESID 123 (F): C 173.487 173.487 176.232 -2.745 RESID 123 (F): CA 58.515 58.515 59.791 -1.276 RESID 123 (F): CB 38.214 38.214 40.090 -1.876 RESID 123 (F): H 7.663 7.663 7.580 0.083 RESID 124 (R): N 120.152 120.152 119.333 0.819 RESID 124 (R): HA 5.152 5.152 5.012 0.140 RESID 124 (R): C 172.303 172.303 174.841 -2.538 RESID 124 (R): CA 50.922 50.922 54.251 -3.329 RESID 124 (R): CB 30.461 30.461 34.280 -3.819 RESID 124 (R): H 9.095 9.095 9.298 -0.203 RESID 125 (R): N 126.671 126.671 122.586 4.085 RESID 125 (R): HA 2.688 2.688 3.394 -0.706 RESID 125 (R): C 174.177 174.177 175.925 -1.748 RESID 125 (R): CA 54.626 54.626 55.863 -1.237 RESID 125 (R): CB 27.081 27.081 30.506 -3.425 RESID 125 (R): H 8.485 8.485 8.551 -0.066 RESID 126 (R): N 126.533 126.533 126.326 0.207 RESID 126 (R): HA 3.742 3.742 4.203 -0.461 RESID 126 (R): C 173.837 173.837 175.326 -1.489 RESID 126 (R): CA 55.420 55.420 56.365 -0.946 RESID 126 (R): CB 29.413 29.413 30.316 -0.903 RESID 126 (R): H 7.756 7.756 8.215 -0.459 RESID 127 (L): N 124.291 124.291 126.280 -1.989 RESID 127 (L): HA 4.411 4.411 4.520 -0.109 RESID 127 (L): C 175.632 175.632 176.761 -1.129 RESID 127 (L): CA 52.824 52.824 55.612 -2.788 RESID 127 (L): CB 40.994 40.994 42.149 -1.155 RESID 127 (L): H 8.746 8.746 8.602 0.144 RESID 128 (D): N 116.139 116.139 118.312 -2.173 RESID 128 (D): HA 4.346 4.346 4.548 -0.202 RESID 128 (D): C 172.299 172.299 175.388 -3.089 RESID 128 (D): CA 52.295 52.295 55.188 -2.893 RESID 128 (D): CB 36.198 36.198 41.094 -4.896 RESID 128 (D): H 8.923 8.923 8.279 0.644 RESID 129 (Y): N 119.358 119.358 119.975 -0.617 RESID 129 (Y): HA 4.158 4.158 4.578 -0.420 RESID 129 (Y): C 169.718 169.718 173.233 -3.515 RESID 129 (Y): CA 56.097 56.097 57.051 -0.954 RESID 129 (Y): CB 38.202 38.202 40.253 -2.051 RESID 129 (Y): H 6.808 6.808 7.420 -0.612 RESID 130 (Q): N 121.192 121.192 123.757 -2.565 RESID 130 (Q): HA 3.665 3.665 4.087 -0.422 RESID 130 (Q): C 170.005 170.005 173.140 -3.135 RESID 130 (Q): CA 49.525 49.525 52.265 -2.740 RESID 130 (Q): CB 29.471 29.471 31.491 -2.020 RESID 130 (Q): H 6.138 6.138 8.044 -1.906 RESID 132 (P): HA 4.202 4.202 4.278 -0.076 RESID 132 (P): C 175.618 175.618 177.488 -1.870 RESID 132 (P): CA 61.875 61.875 64.153 -2.278 RESID 132 (P): CB 28.813 28.813 31.938 -3.124 RESID 133 (G): N 104.622 104.622 108.151 -3.529 RESID 133 (G): C 170.992 170.992 173.661 -2.669 RESID 133 (G): CA 42.218 42.218 43.918 -1.700 RESID 133 (G): H 8.204 8.204 8.583 -0.379 RESID 134 (Q): N 116.451 116.451 118.937 -2.486 RESID 134 (Q): HA 4.167 4.167 4.106 0.061 RESID 134 (Q): C 172.738 172.738 175.475 -2.737 RESID 134 (Q): CA 53.658 53.658 55.947 -2.289 RESID 134 (Q): CB 24.577 24.577 28.444 -3.867 RESID 134 (Q): H 7.066 7.066 7.163 -0.097 RESID 135 (D): N 118.307 118.307 123.736 -5.429 RESID 135 (D): HA 4.153 4.153 4.453 -0.300 RESID 135 (D): C 174.168 174.168 176.434 -2.266 RESID 135 (D): CA 51.528 51.528 54.416 -2.888 RESID 135 (D): CB 36.519 36.519 39.945 -3.426 RESID 135 (D): H 8.722 8.722 8.654 0.068 RESID 136 (M): N 114.437 114.437 115.523 -1.086 RESID 136 (M): HA 3.852 3.852 4.091 -0.239 RESID 136 (M): C 174.110 174.110 175.519 -1.409 RESID 136 (M): CA 54.294 54.294 56.472 -2.178 RESID 136 (M): CB 29.105 29.105 30.444 -1.339 RESID 136 (M): H 7.380 7.380 8.381 -1.001 RESID 137 (S): N 118.197 118.197 115.114 3.083 RESID 137 (S): HA 4.183 4.183 4.580 -0.397 RESID 137 (S): C 174.679 174.679 176.106 -1.427 RESID 137 (S): CA 57.691 57.691 58.812 -1.121 RESID 137 (S): CB 62.156 62.156 64.431 -2.275 RESID 137 (S): H 9.002 9.002 7.935 1.067 RESID 138 (G): N 114.627 114.627 112.254 2.373 RESID 138 (G): C 170.740 170.740 173.892 -3.152 RESID 138 (G): CA 44.014 44.014 45.854 -1.840 RESID 138 (G): H 10.464 10.464 8.895 1.569 RESID 139 (T): N 112.487 112.487 115.784 -3.297 RESID 139 (T): HA 4.316 4.316 4.544 -0.228 RESID 139 (T): C 167.706 167.706 173.017 -5.311 RESID 139 (T): CA 56.872 56.872 60.782 -3.910 RESID 139 (T): CB 68.681 68.681 71.381 -2.700 RESID 139 (T): H 8.316 8.316 7.633 0.683 RESID 140 (L): N 129.766 129.766 127.080 2.686 RESID 140 (L): HA 3.541 3.541 3.995 -0.454 RESID 140 (L): C 171.936 171.936 175.754 -3.818 RESID 140 (L): CA 50.995 50.995 53.732 -2.737 RESID 140 (L): CB 35.512 35.512 41.610 -6.098 RESID 140 (L): H 7.781 7.781 7.993 -0.212 RESID 141 (D): N 132.063 132.063 126.402 5.661 RESID 141 (D): HA 4.484 4.484 4.617 -0.133 RESID 141 (D): C 171.901 171.901 175.368 -3.467 RESID 141 (D): CA 51.431 51.431 52.757 -1.326 RESID 141 (D): CB 38.219 38.219 42.597 -4.378 RESID 141 (D): H 8.954 8.954 8.567 0.387 RESID 142 (L): N 122.475 122.475 121.246 1.229 RESID 142 (L): HA 3.540 3.540 3.913 -0.373 RESID 142 (L): C 172.708 172.708 176.060 -3.352 RESID 142 (L): CA 53.629 53.629 54.040 -0.411 RESID 142 (L): CB 39.628 39.628 40.811 -1.183 RESID 142 (L): H 7.702 7.702 8.522 -0.820 RESID 143 (D): N 112.399 112.399 114.771 -2.372 RESID 143 (D): HA 4.718 4.718 4.321 0.397 RESID 143 (D): C 173.424 173.424 175.569 -2.145 RESID 143 (D): CA 50.882 50.882 53.935 -3.053 RESID 143 (D): CB 37.017 37.017 40.094 -3.077 RESID 143 (D): H 8.253 8.253 7.992 0.261 RESID 144 (N): N 120.693 120.693 118.354 2.339 RESID 144 (N): HA 4.881 4.881 4.798 0.083 RESID 144 (N): C 171.019 171.019 173.553 -2.534 RESID 144 (N): CA 49.153 49.153 52.879 -3.726 RESID 144 (N): CB 37.920 37.920 39.723 -1.803 RESID 144 (N): H 7.681 7.681 7.266 0.415 RESID 145 (I): N 122.946 122.946 120.138 2.808 RESID 145 (I): HA 3.597 3.597 4.711 -1.114 RESID 145 (I): C 172.200 172.200 175.036 -2.836 RESID 145 (I): CA 57.637 57.637 58.731 -1.095 RESID 145 (I): CB 32.982 32.982 39.229 -6.247 RESID 145 (I): H 8.703 8.703 7.795 0.908 RESID 146 (D): N 125.274 125.274 125.705 -0.431 RESID 146 (D): HA 4.431 4.431 4.660 -0.229 RESID 146 (D): C 172.775 172.775 175.518 -2.743 RESID 146 (D): CA 53.026 53.026 55.469 -2.443 RESID 146 (D): CB 43.625 43.625 43.436 0.189 RESID 146 (D): H 9.194 9.194 8.936 0.258 RESID 147 (S): N 108.415 108.415 110.690 -2.275 RESID 147 (S): HA 4.851 4.851 5.087 -0.236 RESID 147 (S): C 169.692 169.692 172.706 -3.014 RESID 147 (S): CA 54.325 54.325 57.333 -3.008 RESID 147 (S): CB 62.346 62.346 66.133 -3.787 RESID 147 (S): H 7.765 7.765 7.562 0.203 RESID 148 (I): N 109.704 109.704 115.267 -5.563 RESID 148 (I): HA 5.463 5.463 5.282 0.181 RESID 148 (I): C 171.705 171.705 174.357 -2.652 RESID 148 (I): CA 56.312 56.312 59.413 -3.101 RESID 148 (I): CB 38.556 38.556 41.176 -2.620 RESID 148 (I): H 7.831 7.831 8.697 -0.866 RESID 149 (H): N 118.204 118.204 122.137 -3.933 RESID 149 (H): HA 6.324 6.324 5.481 0.843 RESID 149 (H): C 174.039 174.039 174.568 -0.529 RESID 149 (H): CA 51.670 51.670 54.306 -2.636 RESID 149 (H): CB 33.792 33.792 33.925 -0.133 RESID 149 (H): H 9.155 9.155 9.328 -0.173 RESID 150 (F): N 116.683 116.683 122.887 -6.204 RESID 150 (F): HA 5.295 5.295 5.600 -0.305 RESID 150 (F): C 172.559 172.559 174.989 -2.430 RESID 150 (F): CA 56.294 56.294 56.662 -0.368 RESID 150 (F): CB 39.053 39.053 40.613 -1.560 RESID 150 (F): H 8.623 8.623 9.340 -0.717 RESID 151 (M): N 119.683 119.683 119.305 0.378 RESID 151 (M): HA 4.459 4.459 5.503 -1.044 RESID 151 (M): C 170.023 170.023 174.781 -4.758 RESID 151 (M): CA 51.942 51.942 54.355 -2.413 RESID 151 (M): CB 34.707 34.707 38.729 -4.022 RESID 151 (M): H 9.610 9.610 9.583 0.027 RESID 152 (Y): N 116.891 116.891 118.168 -1.277 RESID 152 (Y): HA 3.877 3.877 3.470 0.407 RESID 152 (Y): C 171.384 171.384 173.809 -2.425 RESID 152 (Y): CA 55.106 55.106 56.169 -1.062 RESID 152 (Y): CB 36.669 36.669 37.642 -0.973 RESID 152 (Y): H 6.114 6.114 8.344 -2.230 RESID 153 (A): N 121.133 121.133 123.351 -2.218 RESID 153 (A): HA 3.950 3.950 3.893 0.057 RESID 153 (A): C 173.685 173.685 176.204 -2.519 RESID 153 (A): CA 48.918 48.918 51.429 -2.511 RESID 153 (A): CB 19.782 19.782 20.436 -0.654 RESID 153 (A): H 9.909 9.909 7.983 1.926 RESID 154 (N): N 114.548 114.548 116.292 -1.744 RESID 154 (N): HA 4.997 4.997 4.807 0.190 RESID 154 (N): C 173.122 173.122 174.135 -1.013 RESID 154 (N): CA 49.762 49.762 52.234 -2.472 RESID 154 (N): CB 36.515 36.515 41.737 -5.222 RESID 154 (N): H 7.961 7.961 7.924 0.037 RESID 155 (N): N 116.529 116.529 119.456 -2.927 RESID 155 (N): HA 4.729 4.729 4.736 -0.007 RESID 155 (N): C 172.429 172.429 174.113 -1.684 RESID 155 (N): CA 50.297 50.297 53.684 -3.388 RESID 155 (N): CB 35.044 35.044 38.333 -3.289 RESID 155 (N): H 8.504 8.504 8.816 -0.312 RESID 156 (K): N 119.037 119.037 118.630 0.407 RESID 156 (K): HA 4.542 4.542 4.822 -0.280 RESID 156 (K): C 173.806 173.806 175.918 -2.112 RESID 156 (K): CA 53.672 53.672 53.965 -0.293 RESID 156 (K): CB 30.240 30.240 35.479 -5.239 RESID 156 (K): H 8.163 8.163 7.953 0.210 RESID 157 (S): N 115.687 115.687 114.466 1.221 RESID 157 (S): HA 4.846 4.846 4.669 0.177 RESID 157 (S): C 169.662 169.662 173.913 -4.251 RESID 157 (S): CA 55.522 55.522 58.084 -2.562 RESID 157 (S): CB 62.860 62.860 64.755 -1.895 RESID 157 (S): H 8.170 8.170 8.696 -0.526 RESID 158 (G): N 108.011 108.011 108.764 -0.753 RESID 158 (G): C 168.077 168.077 171.340 -3.263 RESID 158 (G): CA 43.379 43.379 45.406 -2.027 RESID 158 (G): H 6.737 6.737 8.550 -1.813 RESID 159 (K): N 116.527 116.527 118.968 -2.441 RESID 159 (K): HA 5.322 5.322 5.387 -0.065 RESID 159 (K): C 172.738 172.738 175.157 -2.419 RESID 159 (K): CA 52.823 52.823 54.734 -1.911 RESID 159 (K): CB 34.410 34.410 36.997 -2.587 RESID 159 (K): H 7.692 7.692 8.402 -0.710 RESID 160 (F): N 121.737 121.737 118.569 3.168 RESID 160 (F): HA 5.307 5.307 5.114 0.193 RESID 160 (F): C 167.848 167.848 172.566 -4.718 RESID 160 (F): CA 53.005 53.005 55.784 -2.779 RESID 160 (F): CB 38.936 38.936 42.563 -3.627 RESID 160 (F): H 8.645 8.645 8.773 -0.128 RESID 161 (V): N 119.613 119.613 114.238 5.375 RESID 161 (V): HA 5.163 5.163 5.322 -0.159 RESID 161 (V): C 170.425 170.425 174.173 -3.748 RESID 161 (V): CA 56.417 56.417 59.202 -2.785 RESID 161 (V): CB 31.741 31.741 34.453 -2.712 RESID 161 (V): H 9.139 9.139 8.900 0.239 RESID 162 (V): N 121.100 121.100 122.182 -1.082 RESID 162 (V): HA 5.772 5.772 5.505 0.267 RESID 162 (V): C 170.672 170.672 173.690 -3.018 RESID 162 (V): CA 55.473 55.473 60.125 -4.652 RESID 162 (V): CB 33.586 33.586 36.449 -2.863 RESID 162 (V): H 8.260 8.260 8.735 -0.475 RESID 163 (D): N 119.011 119.011 124.598 -5.587 RESID 163 (D): HA 5.400 5.400 5.429 -0.029 RESID 163 (D): C 172.263 172.263 174.763 -2.500 RESID 163 (D): CA 49.125 49.125 53.081 -3.956 RESID 163 (D): CB 42.234 42.234 44.687 -2.453 RESID 163 (D): H 9.062 9.062 9.180 -0.118 RESID 164 (N): N 117.226 117.226 115.605 1.621 RESID 164 (N): HA 4.477 4.477 4.494 -0.017 RESID 164 (N): C 170.700 170.700 174.700 -4.000 RESID 164 (N): CA 52.415 52.415 54.555 -2.140 RESID 164 (N): CB 35.103 35.103 36.910 -1.807 RESID 164 (N): H 9.715 9.715 8.824 0.891 RESID 165 (I): N 118.386 118.386 120.301 -1.915 RESID 165 (I): HA 5.254 5.254 4.488 0.766 RESID 165 (I): C 173.072 173.072 175.250 -2.178 RESID 165 (I): CA 58.897 58.897 61.910 -3.013 RESID 165 (I): CB 34.943 34.943 36.843 -1.899 RESID 165 (I): H 8.526 8.526 7.893 0.633 RESID 166 (K): N 127.554 127.554 125.533 2.021 RESID 166 (K): HA 4.978 4.978 4.917 0.061 RESID 166 (K): C 170.066 170.066 174.515 -4.449 RESID 166 (K): CA 52.194 52.194 53.936 -1.742 RESID 166 (K): CB 34.833 34.833 36.731 -1.898 RESID 166 (K): H 9.791 9.791 9.183 0.608 RESID 167 (L): N 120.406 120.406 120.729 -0.323 RESID 167 (L): HA 4.620 4.620 5.251 -0.631 RESID 167 (L): C 173.552 173.552 176.146 -2.594 RESID 167 (L): CA 50.392 50.392 53.701 -3.309 RESID 167 (L): CB 40.368 40.368 44.020 -3.652 RESID 167 (L): H 8.376 8.376 8.784 -0.408 RESID 168 (I): N 116.200 116.200 115.104 1.096 RESID 168 (I): HA 4.806 4.806 4.735 0.071 RESID 168 (I): C 173.581 173.581 174.674 -1.093 RESID 168 (I): CA 57.129 57.129 59.224 -2.095 RESID 168 (I): CB 38.594 38.594 41.639 -3.045 RESID 168 (I): H 8.332 8.332 8.798 -0.466 RESID 169 (G): N 113.856 113.856 109.766 4.090 RESID 169 (G): C 169.165 169.165 173.730 -4.565 RESID 169 (G): CA 42.752 42.752 43.833 -1.081 RESID 169 (G): H 8.731 8.731 8.469 0.262 RESID 170 (A): N 123.523 123.523 121.911 1.612 RESID 170 (A): HA 4.104 4.104 4.463 -0.359 RESID 170 (A): C 175.017 175.017 177.520 -2.503 RESID 170 (A): CA 49.114 49.114 51.722 -2.608 RESID 170 (A): CB 16.804 16.804 19.647 -2.843 RESID 170 (A): H 8.240 8.240 8.279 -0.039 RESID 171 (L): N 122.226 122.226 125.319 -3.093 RESID 171 (L): HA 4.182 4.182 4.691 -0.509 RESID 171 (L): C 174.354 174.354 176.099 -1.745 RESID 171 (L): CA 52.417 52.417 53.990 -1.573 RESID 171 (L): CB 39.826 39.826 41.563 -1.737 RESID 171 (L): H 8.044 8.044 8.547 -0.503 N HA C CA CB H RESID 5 (V): 1.048 -0.124 -0.907 -1.039 -4.784 0.307 RESID 6 (G): -1.590 ----- -3.986 -1.903 ----- 0.131 RESID 7 (E): -6.638 0.690 -3.299 -3.123 0.144 0.056 RESID 8 (K): 0.216 -0.471 -3.566 -2.581 -2.610 -0.618 RESID 9 (M): 5.840 -0.193 -3.132 -1.965 -4.651 0.243 RESID 10 (L): 10.289 -0.115 -1.639 -1.765 -3.370 1.280 RESID 11 (D): -1.913 -0.088 -3.121 -0.682 -3.937 0.257 RESID 12 (D): 3.538 0.040 -1.061 -3.129 -4.239 -0.547 RESID 13 (F): 0.650 -0.137 -3.380 -0.045 -4.578 1.649 RESID 14 (E): -5.241 0.544 -1.741 -5.121 -4.711 -0.439 RESID 15 (G): 2.386 ----- -1.473 -3.239 ----- 0.400 RESID 16 (V): 2.394 -0.082 -3.642 -3.626 -2.824 0.081 RESID 17 (L): -5.045 0.097 -1.726 -3.170 -3.952 -0.176 RESID 18 (N): 4.516 -0.023 -2.391 -1.788 -2.405 0.631 RESID 19 (W): -0.205 -0.569 -1.612 -1.447 -4.779 -1.102 RESID 20 (G): 5.193 ----- -1.365 -4.201 ----- 0.877 RESID 21 (S): -0.656 0.222 -3.111 -1.376 -3.333 0.504 RESID 22 (Y): -0.666 0.089 -3.129 -2.784 -3.319 0.172 RESID 23 (S): -5.838 -0.630 -3.942 -1.580 -4.976 -0.075 RESID 24 (G): -4.760 ----- -4.386 -0.520 ----- -1.017 RESID 25 (E): -4.611 -0.228 -2.297 -3.348 -3.474 0.908 RESID 26 (G): -0.573 ----- -2.152 -1.885 ----- 0.108 RESID 27 (A): -0.162 -0.235 -1.569 -2.274 -4.036 -0.357 RESID 28 (K): -2.616 0.028 -3.662 -3.336 -1.928 0.225 RESID 29 (V): -5.874 0.200 -5.823 -4.080 -3.569 -0.274 RESID 30 (S): -0.275 0.051 -1.998 -3.519 -3.696 -0.172 RESID 31 (T): -3.172 0.778 -0.749 -5.397 -1.073 0.021 RESID 32 (K): -5.475 -0.150 -3.080 -1.924 -0.891 -0.070 RESID 33 (I): 1.572 0.091 -2.983 -3.976 -3.645 0.157 RESID 34 (V): -2.366 -0.026 -2.506 -2.526 -0.852 -0.468 RESID 35 (S): -1.466 -0.275 -3.569 -1.469 -2.797 -0.278 RESID 36 (G): 0.402 ----- -3.274 -4.054 ----- 0.679 RESID 37 (K): 10.674 -0.775 -1.414 -1.182 -3.567 0.408 RESID 38 (T): -1.391 -0.301 -2.956 -3.782 -3.096 -0.815 RESID 39 (G): ----- ----- -2.306 -2.454 ----- ----- RESID 40 (N): 6.233 -0.172 -2.372 -2.372 -2.727 2.181 RESID 41 (G): 4.249 ----- -5.498 -3.239 ----- 0.582 RESID 42 (M): -0.684 -0.151 -2.792 -2.551 -2.395 -0.782 RESID 43 (E): 0.857 -0.305 -1.738 -3.190 -2.768 0.597 RESID 44 (V): 5.140 -0.398 -1.179 -1.067 -6.110 0.344 RESID 45 (S): -1.747 -0.214 -2.199 -2.707 -4.556 -0.194 RESID 46 (Y): 2.952 -0.064 -4.121 -3.623 -4.548 -0.722 RESID 47 (T): 0.546 -0.022 -2.338 -3.624 -2.196 0.186 RESID 48 (G): -0.083 ----- -2.435 -2.044 ----- -1.004 RESID 49 (T): -5.490 0.060 -2.920 -3.332 -1.895 0.276 RESID 50 (T): 4.665 -0.242 -2.049 -0.479 -2.358 0.076 RESID 51 (D): -0.615 0.032 -2.840 -2.135 -3.032 0.194 RESID 52 (G): -1.881 ----- -2.763 -2.220 ----- -0.277 RESID 53 (Y): -8.012 -0.116 -4.848 -2.591 -0.922 -0.752 RESID 54 (W): -3.729 -0.771 -4.015 -3.417 -3.744 -1.716 RESID 55 (G): 1.885 ----- -3.800 -2.741 ----- 0.049 RESID 56 (T): -1.339 0.620 -2.560 -4.060 -2.670 0.366 RESID 57 (V): -1.545 0.446 -5.004 -5.382 -2.306 -0.065 RESID 58 (Y): 3.517 -0.005 -1.917 -4.583 -6.273 -0.311 RESID 59 (S): 0.465 -0.620 -2.609 -1.925 -4.384 0.241 RESID 60 (L): -1.118 -0.313 -1.902 -3.749 -2.774 -0.083 RESID 61 (P): ----- 0.141 -3.027 -2.948 -2.979 ----- RESID 62 (D): -2.244 -0.244 -3.597 -3.466 -4.200 -1.223 RESID 63 (G): 4.911 ----- -2.358 -1.725 ----- -0.413 RESID 64 (D): -2.863 0.051 -1.067 -2.054 -4.392 -0.168 RESID 65 (W): 7.504 0.176 -1.153 -4.248 -2.231 1.215 RESID 66 (S): -0.980 -0.654 ----- 1.780 -4.296 0.689 RESID 67 (K): ----- ----- -3.897 ----- ----- ----- RESID 68 (W): 3.104 -0.031 -2.931 -2.413 3.945 -0.035 RESID 69 (L): ----- ----- -1.059 -0.611 -1.443 ----- RESID 70 (K): -2.228 -0.294 -5.020 -3.712 -0.995 -0.708 RESID 71 (I): -1.990 0.277 -4.995 -4.133 -1.594 -0.044 RESID 72 (S): 0.076 0.179 -3.551 -4.301 -2.325 -0.030 RESID 73 (F): 0.378 -0.611 -3.889 -1.740 -3.178 -0.666 RESID 74 (D): 0.239 0.231 -1.564 -3.428 -3.890 -0.144 RESID 75 (I): -0.658 0.731 -2.167 -2.047 -1.358 0.320 RESID 76 (K): -0.632 -0.052 -2.550 -1.098 -4.065 -0.358 RESID 77 (S): 1.731 0.265 -1.297 -5.073 -2.140 0.722 RESID 78 (V): -2.098 -0.103 -1.060 -2.379 -3.576 -0.083 RESID 79 (D): -1.546 -0.165 -2.922 -2.978 -3.167 0.572 RESID 80 (G): -0.491 ----- -2.471 -2.736 ----- -0.252 RESID 81 (S): 1.021 -0.403 -1.775 -1.700 -2.920 0.396 RESID 82 (A): 0.255 -0.068 -3.494 -1.728 -3.111 -0.014 RESID 83 (N): 1.442 0.310 -4.304 -2.732 -1.491 0.519 RESID 84 (E): 6.445 -0.168 -5.273 -1.798 -1.952 -0.454 RESID 85 (I): -2.618 -0.163 -1.745 -0.876 -1.793 -0.101 RESID 86 (R): -3.501 0.035 -3.241 -1.188 -2.528 0.295 RESID 87 (F): -0.466 -0.710 -4.481 -1.689 -2.217 0.022 RESID 88 (M): 8.920 -0.495 -3.808 -4.130 -0.738 -0.978 RESID 89 (I): 2.546 -0.835 -3.113 -1.959 -4.107 -0.145 RESID 90 (A): 0.510 ----- -0.382 -3.267 -3.199 -0.291 RESID 91 (E): -4.106 -0.398 -3.233 -2.972 -2.343 -0.140 RESID 92 (K): -3.028 -0.220 -2.634 -1.444 -2.572 -0.575 RESID 93 (S): -1.020 -0.511 -0.969 -5.036 -2.551 -0.840 RESID 94 (I): 0.562 -0.032 -2.591 -1.602 -2.444 0.408 RESID 95 (N): -2.614 0.113 -2.537 -4.282 -2.149 -0.289 RESID 96 (G): -0.805 ----- -3.463 -2.222 ----- -0.628 RESID 97 (V): -1.239 -0.016 -2.031 -2.742 -3.197 0.146 RESID 98 (G): 1.207 ----- -3.438 -2.146 ----- 0.190 RESID 99 (D): -3.910 -0.414 -3.925 -3.373 -3.996 0.329 RESID 100 (G): 1.129 ----- -5.710 -4.351 ----- -0.423 RESID 101 (E): 0.880 -0.220 -2.392 -0.856 0.659 -0.440 RESID 102 (H): 6.226 -0.101 -0.395 -1.904 1.230 1.168 RESID 103 (W): 3.204 -0.717 -2.107 -1.785 -3.622 -0.146 RESID 104 (V): -4.033 0.193 -0.529 -2.507 -0.681 0.512 RESID 105 (Y): -1.420 -0.384 -1.560 -0.609 -0.652 -0.155 RESID 106 (S): 0.750 -0.250 -2.706 -0.113 -3.860 -0.704 RESID 107 (I): 0.217 0.205 -1.773 -2.180 -1.259 0.043 RESID 108 (T): 5.049 -0.297 -2.268 -2.186 -2.712 0.584 RESID 109 (P): ----- -0.407 -3.945 -2.596 -3.825 ----- RESID 110 (D): 4.007 0.143 -2.942 -3.497 -4.252 0.549 RESID 111 (S): -2.384 -0.049 -2.557 -1.725 -2.700 -0.415 RESID 112 (S): 2.053 0.144 -3.325 -3.450 -2.310 0.335 RESID 113 (W): -3.015 -0.277 -2.471 -1.575 -2.822 -0.330 RESID 114 (K): -1.439 -0.149 -3.247 -1.537 -2.461 -0.281 RESID 115 (T): 1.482 0.483 -2.739 -3.672 -2.271 -0.049 RESID 116 (I): 1.417 -0.193 -3.755 -2.170 -1.229 0.406 RESID 117 (E): -1.922 -0.287 -2.595 -3.185 -1.052 0.133 RESID 118 (I): 2.133 -0.291 -2.263 -2.690 -4.652 0.605 RESID 119 (P): ----- -0.314 -0.729 -3.237 -2.397 ----- RESID 120 (F): 8.895 0.635 -1.501 -1.599 -1.551 0.659 RESID 121 (S): -4.620 0.101 -1.774 -2.892 -2.795 0.237 RESID 122 (S): 1.383 0.362 -1.781 -1.194 -1.507 0.594 RESID 123 (F): -1.163 -0.555 -2.745 -1.276 -1.876 0.083 RESID 124 (R): 0.819 0.140 -2.538 -3.329 -3.819 -0.203 RESID 125 (R): 4.085 -0.706 -1.748 -1.237 -3.425 -0.066 RESID 126 (R): 0.207 -0.461 -1.489 -0.946 -0.903 -0.459 RESID 127 (L): -1.989 -0.109 -1.129 -2.788 -1.155 0.144 RESID 128 (D): -2.173 -0.202 -3.089 -2.893 -4.896 0.644 RESID 129 (Y): -0.617 -0.420 -3.515 -0.954 -2.051 -0.612 RESID 130 (Q): -2.565 -0.422 -3.135 -2.740 -2.020 -1.906 RESID 132 (P): ----- -0.076 -1.870 -2.278 -3.124 ----- RESID 133 (G): -3.529 ----- -2.669 -1.700 ----- -0.379 RESID 134 (Q): -2.486 0.061 -2.737 -2.289 -3.867 -0.097 RESID 135 (D): -5.429 -0.300 -2.266 -2.888 -3.426 0.068 RESID 136 (M): -1.086 -0.239 -1.409 -2.178 -1.339 -1.001 RESID 137 (S): 3.083 -0.397 -1.427 -1.121 -2.275 1.067 RESID 138 (G): 2.373 ----- -3.152 -1.840 ----- 1.569 RESID 139 (T): -3.297 -0.228 -5.311 -3.910 -2.700 0.683 RESID 140 (L): 2.686 -0.454 -3.818 -2.737 -6.098 -0.212 RESID 141 (D): 5.661 -0.133 -3.467 -1.326 -4.378 0.387 RESID 142 (L): 1.229 -0.373 -3.352 -0.411 -1.183 -0.820 RESID 143 (D): -2.372 0.397 -2.145 -3.053 -3.077 0.261 RESID 144 (N): 2.339 0.083 -2.534 -3.726 -1.803 0.415 RESID 145 (I): 2.808 -1.114 -2.836 -1.095 -6.247 0.908 RESID 146 (D): -0.431 -0.229 -2.743 -2.443 0.189 0.258 RESID 147 (S): -2.275 -0.236 -3.014 -3.008 -3.787 0.203 RESID 148 (I): -5.563 0.181 -2.652 -3.101 -2.620 -0.866 RESID 149 (H): -3.933 0.843 -0.529 -2.636 -0.133 -0.173 RESID 150 (F): -6.204 -0.305 -2.430 -0.368 -1.560 -0.717 RESID 151 (M): 0.378 -1.044 -4.758 -2.413 -4.022 0.027 RESID 152 (Y): -1.277 0.407 -2.425 -1.062 -0.973 -2.230 RESID 153 (A): -2.218 0.057 -2.519 -2.511 -0.654 1.926 RESID 154 (N): -1.744 0.190 -1.013 -2.472 -5.222 0.037 RESID 155 (N): -2.927 -0.007 -1.684 -3.388 -3.289 -0.312 RESID 156 (K): 0.407 -0.280 -2.112 -0.293 -5.239 0.210 RESID 157 (S): 1.221 0.177 -4.251 -2.562 -1.895 -0.526 RESID 158 (G): -0.753 ----- -3.263 -2.027 ----- -1.813 RESID 159 (K): -2.441 -0.065 -2.419 -1.911 -2.587 -0.710 RESID 160 (F): 3.168 0.193 -4.718 -2.779 -3.627 -0.128 RESID 161 (V): 5.375 -0.159 -3.748 -2.785 -2.712 0.239 RESID 162 (V): -1.082 0.267 -3.018 -4.652 -2.863 -0.475 RESID 163 (D): -5.587 -0.029 -2.500 -3.956 -2.453 -0.118 RESID 164 (N): 1.621 -0.017 -4.000 -2.140 -1.807 0.891 RESID 165 (I): -1.915 0.766 -2.178 -3.013 -1.899 0.633 RESID 166 (K): 2.021 0.061 -4.449 -1.742 -1.898 0.608 RESID 167 (L): -0.323 -0.631 -2.594 -3.309 -3.652 -0.408 RESID 168 (I): 1.096 0.071 -1.093 -2.095 -3.045 -0.466 RESID 169 (G): 4.090 ----- -4.565 -1.081 ----- 0.262 RESID 170 (A): 1.612 -0.359 -2.503 -2.608 -2.843 -0.039 RESID 171 (L): -3.093 -0.509 -1.745 -1.573 -1.737 -0.503 DATA CS_STAT_INFO N RMS: 3.476 ppm Count: 160 Average Difference: 0.114 +/- 3.485 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 184 Average Difference: 0.122 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 2.947 ppm Count: 166 Average Difference: 2.719 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 2.743 ppm Count: 166 Average Difference: 2.478 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 3.119 ppm Count: 146 Average Difference: 2.713 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 160 Average Difference: 0.005 +/- 0.653 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 125.960 -7.049 RESID 2 (A): HA 4.038 4.038 4.535 -0.497 RESID 2 (A): C 173.886 173.886 177.394 -3.508 RESID 2 (A): CA 48.021 48.021 51.932 -3.911 RESID 2 (A): CB 19.688 19.688 19.621 0.067 RESID 2 (A): H 9.493 9.493 8.500 0.993 RESID 5 (V): N 119.415 119.415 116.773 2.642 RESID 5 (V): HA 4.069 4.069 4.162 -0.093 RESID 5 (V): C 173.798 173.798 174.901 -1.103 RESID 5 (V): CA 59.682 59.682 60.258 -0.576 RESID 5 (V): CB 29.997 29.997 31.276 -1.279 RESID 5 (V): H 7.656 7.656 8.254 -0.598 RESID 6 (G): N 112.487 112.487 111.868 0.619 RESID 6 (G): C 170.516 170.516 173.592 -3.076 RESID 6 (G): CA 43.067 43.067 45.713 -2.646 RESID 6 (G): H 8.680 8.680 8.953 -0.273 RESID 7 (E): N 117.326 117.326 118.393 -1.067 RESID 7 (E): HA 5.244 5.244 5.087 0.157 RESID 7 (E): C 172.529 172.529 174.446 -1.917 RESID 7 (E): CA 52.023 52.023 54.882 -2.858 RESID 7 (E): CB 31.125 31.125 32.831 -1.706 RESID 7 (E): H 7.947 7.947 7.893 0.054 RESID 8 (K): N 122.590 122.590 120.836 1.754 RESID 8 (K): HA 4.168 4.168 4.511 -0.343 RESID 8 (K): C 171.730 171.730 175.046 -3.316 RESID 8 (K): CA 52.385 52.385 55.148 -2.763 RESID 8 (K): CB 32.800 32.800 35.588 -2.788 RESID 8 (K): H 8.231 8.231 8.627 -0.396 RESID 9 (M): N 128.561 128.561 125.182 3.379 RESID 9 (M): HA 4.307 4.307 4.240 0.067 RESID 9 (M): C 172.803 172.803 176.002 -3.199 RESID 9 (M): CA 52.889 52.889 57.563 -4.674 RESID 9 (M): CB 27.937 27.937 33.096 -5.159 RESID 9 (M): H 8.911 8.911 8.752 0.159 RESID 10 (L): N 129.819 129.819 121.194 8.625 RESID 10 (L): HA 4.529 4.529 4.550 -0.021 RESID 10 (L): C 174.825 174.825 176.320 -1.495 RESID 10 (L): CA 53.397 53.397 55.285 -1.888 RESID 10 (L): CB 40.054 40.054 43.453 -3.399 RESID 10 (L): H 9.648 9.648 8.851 0.797 RESID 11 (D): N 115.392 115.392 117.152 -1.760 RESID 11 (D): HA 4.544 4.544 4.695 -0.151 RESID 11 (D): C 170.600 170.600 173.710 -3.110 RESID 11 (D): CA 53.030 53.030 53.761 -0.731 RESID 11 (D): CB 39.845 39.845 43.942 -4.097 RESID 11 (D): H 7.998 7.998 7.619 0.379 RESID 12 (D): N 124.013 124.013 122.129 1.884 RESID 12 (D): HA 4.660 4.660 4.810 -0.150 RESID 12 (D): C 174.882 174.882 176.079 -1.197 RESID 12 (D): CA 50.115 50.115 52.896 -2.781 RESID 12 (D): CB 37.821 37.821 41.953 -4.132 RESID 12 (D): H 7.883 7.883 8.394 -0.511 RESID 13 (F): N 117.201 117.201 114.893 2.308 RESID 13 (F): HA 4.053 4.053 4.223 -0.170 RESID 13 (F): C 171.859 171.859 176.271 -4.412 RESID 13 (F): CA 58.666 58.666 59.389 -0.723 RESID 13 (F): CB 31.854 31.854 36.692 -4.838 RESID 13 (F): H 9.163 9.163 8.267 0.896 RESID 14 (E): N 112.860 112.860 118.630 -5.770 RESID 14 (E): HA 4.851 4.851 4.693 0.158 RESID 14 (E): C 175.090 175.090 177.681 -2.591 RESID 14 (E): CA 51.695 51.695 56.631 -4.936 RESID 14 (E): CB 24.660 24.660 28.278 -3.618 RESID 14 (E): H 7.999 7.999 8.682 -0.683 RESID 15 (G): N 110.114 110.114 107.855 2.259 RESID 15 (G): C 171.456 171.456 173.333 -1.877 RESID 15 (G): CA 41.552 41.552 44.745 -3.193 RESID 15 (G): H 7.933 7.933 7.604 0.329 RESID 16 (V): N 121.850 121.850 120.980 0.870 RESID 16 (V): HA 4.038 4.038 4.162 -0.124 RESID 16 (V): C 172.975 172.975 176.121 -3.146 RESID 16 (V): CA 59.093 59.093 62.530 -3.437 RESID 16 (V): CB 29.945 29.945 32.481 -2.536 RESID 16 (V): H 8.122 8.122 8.228 -0.106 RESID 17 (L): N 124.314 124.314 129.297 -4.983 RESID 17 (L): HA 4.663 4.663 4.552 0.111 RESID 17 (L): C 174.567 174.567 176.738 -2.171 RESID 17 (L): CA 52.524 52.524 55.630 -3.106 RESID 17 (L): CB 38.660 38.660 42.770 -4.110 RESID 17 (L): H 8.406 8.406 8.631 -0.225 RESID 18 (N): N 127.412 127.412 123.223 4.189 RESID 18 (N): HA 4.871 4.871 4.813 0.058 RESID 18 (N): C 171.344 171.344 173.518 -2.174 RESID 18 (N): CA 50.842 50.842 52.528 -1.686 RESID 18 (N): CB 36.763 36.763 39.023 -2.260 RESID 18 (N): H 9.816 9.816 9.117 0.699 RESID 19 (W): N 119.781 119.781 119.747 0.034 RESID 19 (W): HA 4.839 4.839 5.301 -0.462 RESID 19 (W): C 174.849 174.849 176.763 -1.914 RESID 19 (W): CA 55.103 55.103 56.460 -1.357 RESID 19 (W): CB 27.089 27.089 32.209 -5.120 RESID 19 (W): H 6.885 6.885 7.994 -1.109 RESID 20 (G): N 113.314 113.314 111.127 2.187 RESID 20 (G): C 171.151 171.151 173.754 -2.603 RESID 20 (G): CA 40.888 40.888 44.474 -3.586 RESID 20 (G): H 9.462 9.462 9.016 0.446 RESID 21 (S): N 115.038 115.038 120.831 -5.793 RESID 21 (S): HA 5.475 5.475 4.981 0.494 RESID 21 (S): C 170.160 170.160 173.911 -3.751 RESID 21 (S): CA 55.822 55.822 58.525 -2.703 RESID 21 (S): CB 63.809 63.809 64.382 -0.574 RESID 21 (S): H 8.859 8.859 8.312 0.547 RESID 22 (Y): N 118.021 118.021 120.551 -2.530 RESID 22 (Y): HA 5.101 5.101 4.963 0.138 RESID 22 (Y): C 170.458 170.458 172.916 -2.458 RESID 22 (Y): CA 53.421 53.421 56.573 -3.152 RESID 22 (Y): CB 37.562 37.562 40.465 -2.903 RESID 22 (Y): H 8.649 8.649 8.772 -0.123 RESID 23 (S): N 109.482 109.482 115.318 -5.836 RESID 23 (S): HA 4.678 4.678 5.111 -0.433 RESID 23 (S): C 169.706 169.706 172.941 -3.235 RESID 23 (S): CA 55.522 55.522 56.652 -1.130 RESID 23 (S): CB 62.032 62.032 66.389 -4.357 RESID 23 (S): H 8.313 8.313 8.523 -0.210 RESID 24 (G): N 103.259 103.259 106.919 -3.660 RESID 24 (G): C 170.001 170.001 172.795 -2.794 RESID 24 (G): CA 42.577 42.577 45.093 -2.517 RESID 24 (G): H 7.126 7.126 7.705 -0.579 RESID 25 (E): N 116.189 116.189 118.758 -2.569 RESID 25 (E): HA 3.900 3.900 3.914 -0.014 RESID 25 (E): C 173.537 173.537 177.112 -3.575 RESID 25 (E): CA 53.365 53.365 57.083 -3.717 RESID 25 (E): CB 24.862 24.862 27.968 -3.106 RESID 25 (E): H 8.893 8.893 8.995 -0.102 RESID 26 (G): N 106.643 106.643 103.094 3.549 RESID 26 (G): C 171.415 171.415 173.941 -2.526 RESID 26 (G): CA 42.936 42.936 44.815 -1.879 RESID 26 (G): H 8.354 8.354 8.271 0.083 RESID 27 (A): N 123.381 123.381 123.417 -0.036 RESID 27 (A): HA 4.460 4.460 4.446 0.014 RESID 27 (A): C 174.027 174.027 175.779 -1.752 RESID 27 (A): CA 49.327 49.327 52.078 -2.751 RESID 27 (A): CB 17.239 17.239 20.728 -3.489 RESID 27 (A): H 6.985 6.985 7.589 -0.604 RESID 28 (K): N 117.403 117.403 118.618 -1.215 RESID 28 (K): HA 4.670 4.670 4.714 -0.044 RESID 28 (K): C 171.111 171.111 174.626 -3.515 RESID 28 (K): CA 52.179 52.179 55.365 -3.187 RESID 28 (K): CB 34.430 34.430 36.889 -2.459 RESID 28 (K): H 8.514 8.514 8.507 0.007 RESID 29 (V): N 117.856 117.856 123.089 -5.233 RESID 29 (V): HA 5.059 5.059 4.821 0.238 RESID 29 (V): C 169.490 169.490 174.632 -5.142 RESID 29 (V): CA 56.865 56.865 59.819 -2.954 RESID 29 (V): CB 31.220 31.220 35.144 -3.924 RESID 29 (V): H 8.222 8.222 8.469 -0.247 RESID 30 (S): N 120.606 120.606 120.718 -0.112 RESID 30 (S): HA 4.782 4.782 4.819 -0.037 RESID 30 (S): C 170.056 170.056 172.500 -2.444 RESID 30 (S): CA 54.210 54.210 58.037 -3.827 RESID 30 (S): CB 62.973 62.973 65.729 -2.756 RESID 30 (S): H 8.616 8.616 8.687 -0.071 RESID 31 (T): N 112.519 112.519 121.055 -8.536 RESID 31 (T): HA 5.458 5.458 5.379 0.079 RESID 31 (T): C 171.658 171.658 173.672 -2.014 RESID 31 (T): CA 55.997 55.997 61.082 -5.085 RESID 31 (T): CB 69.505 69.505 71.302 -1.796 RESID 31 (T): H 8.289 8.289 8.247 0.042 RESID 32 (K): N 119.281 119.281 124.757 -5.476 RESID 32 (K): HA 4.516 4.516 4.645 -0.129 RESID 32 (K): C 171.474 171.474 174.156 -2.682 RESID 32 (K): CA 52.702 52.702 54.492 -1.790 RESID 32 (K): CB 33.801 33.801 35.299 -1.498 RESID 32 (K): H 8.338 8.338 8.858 -0.520 RESID 33 (I): N 124.191 124.191 122.676 1.515 RESID 33 (I): HA 4.784 4.784 4.735 0.049 RESID 33 (I): C 173.484 173.484 176.681 -3.197 RESID 33 (I): CA 57.117 57.117 60.426 -3.309 RESID 33 (I): CB 33.215 33.215 36.929 -3.714 RESID 33 (I): H 8.600 8.600 8.578 0.022 RESID 34 (V): N 121.673 121.673 121.208 0.465 RESID 34 (V): HA 4.634 4.634 4.467 0.167 RESID 34 (V): C 172.431 172.431 174.623 -2.192 RESID 34 (V): CA 56.386 56.386 59.898 -3.512 RESID 34 (V): CB 33.771 33.771 34.766 -0.995 RESID 34 (V): H 8.290 8.290 8.655 -0.365 RESID 35 (S): N 115.567 115.567 117.103 -1.536 RESID 35 (S): HA 4.383 4.383 4.523 -0.140 RESID 35 (S): C 171.802 171.802 175.297 -3.495 RESID 35 (S): CA 58.272 58.272 60.006 -1.734 RESID 35 (S): CB 60.316 60.316 63.511 -3.195 RESID 35 (S): H 8.211 8.211 8.580 -0.369 RESID 36 (G): N 113.901 113.901 112.558 1.343 RESID 36 (G): C 170.141 170.141 173.710 -3.569 RESID 36 (G): CA 40.427 40.427 43.891 -3.464 RESID 36 (G): H 9.139 9.139 8.073 1.066 RESID 37 (K): N 129.295 129.295 117.668 11.627 RESID 37 (K): HA 3.157 3.157 3.222 -0.065 RESID 37 (K): C 174.767 174.767 176.519 -1.752 RESID 37 (K): CA 55.258 55.258 57.028 -1.770 RESID 37 (K): CB 29.133 29.133 32.457 -3.324 RESID 37 (K): H 8.397 8.397 7.551 0.846 RESID 38 (T): N 109.702 109.702 110.996 -1.294 RESID 38 (T): HA 4.187 4.187 4.352 -0.165 RESID 38 (T): C 171.554 171.554 173.522 -1.968 RESID 38 (T): CA 56.978 56.978 61.113 -4.135 RESID 38 (T): CB 67.587 67.587 69.850 -2.263 RESID 38 (T): H 7.329 7.329 8.007 -0.678 RESID 39 (G): C 172.157 172.157 173.520 -1.363 RESID 39 (G): CA 43.730 43.730 45.280 -1.550 RESID 40 (N): N 129.447 129.447 122.846 6.601 RESID 40 (N): HA 5.328 5.328 5.084 0.244 RESID 40 (N): C 173.472 173.472 175.316 -1.844 RESID 40 (N): CA 50.075 50.075 52.291 -2.216 RESID 40 (N): CB 37.921 37.921 41.355 -3.434 RESID 40 (N): H 10.806 10.806 8.722 2.084 RESID 41 (G): N 111.071 111.071 106.650 4.421 RESID 41 (G): C 166.402 166.402 171.995 -5.593 RESID 41 (G): CA 41.543 41.543 43.577 -2.034 RESID 41 (G): H 9.527 9.527 8.819 0.708 RESID 42 (M): N 118.852 118.852 118.864 -0.012 RESID 42 (M): HA 4.664 4.664 5.146 -0.482 RESID 42 (M): C 170.893 170.893 173.531 -2.638 RESID 42 (M): CA 51.269 51.269 53.850 -2.581 RESID 42 (M): CB 33.077 33.077 36.176 -3.099 RESID 42 (M): H 7.365 7.365 7.995 -0.630 RESID 43 (E): N 128.010 128.010 125.018 2.992 RESID 43 (E): HA 4.660 4.660 5.106 -0.446 RESID 43 (E): C 172.450 172.450 174.176 -1.726 RESID 43 (E): CA 51.351 51.351 54.323 -2.972 RESID 43 (E): CB 30.098 30.098 33.857 -3.759 RESID 43 (E): H 9.209 9.209 8.948 0.261 RESID 44 (V): N 131.323 131.323 125.193 6.130 RESID 44 (V): HA 4.158 4.158 4.915 -0.757 RESID 44 (V): C 171.459 171.459 173.229 -1.770 RESID 44 (V): CA 58.082 58.082 59.950 -1.868 RESID 44 (V): CB 28.634 28.634 35.565 -6.931 RESID 44 (V): H 8.875 8.875 8.468 0.407 RESID 45 (S): N 120.580 120.580 123.797 -3.217 RESID 45 (S): HA 4.765 4.765 5.063 -0.298 RESID 45 (S): C 170.275 170.275 172.536 -2.261 RESID 45 (S): CA 53.422 53.422 56.873 -3.451 RESID 45 (S): CB 61.255 61.255 64.300 -3.045 RESID 45 (S): H 8.367 8.367 8.791 -0.424 RESID 46 (Y): N 123.307 123.307 122.571 0.736 RESID 46 (Y): HA 5.102 5.102 5.233 -0.131 RESID 46 (Y): C 171.426 171.426 173.302 -1.876 RESID 46 (Y): CA 52.054 52.054 54.990 -2.937 RESID 46 (Y): CB 37.217 37.217 40.752 -3.535 RESID 46 (Y): H 8.334 8.334 8.615 -0.281 RESID 47 (T): N 118.464 118.464 117.567 0.897 RESID 47 (T): HA 4.588 4.588 4.593 -0.005 RESID 47 (T): C 171.383 171.383 174.165 -2.782 RESID 47 (T): CA 57.858 57.858 61.473 -3.615 RESID 47 (T): CB 68.591 68.591 70.612 -2.021 RESID 47 (T): H 8.787 8.787 8.723 0.064 RESID 48 (G): N 112.382 112.382 113.662 -1.280 RESID 48 (G): C 170.390 170.390 173.269 -2.879 RESID 48 (G): CA 42.053 42.053 44.769 -2.716 RESID 48 (G): H 7.539 7.539 7.664 -0.125 RESID 49 (T): N 106.661 106.661 110.982 -4.321 RESID 49 (T): HA 4.706 4.706 4.558 0.148 RESID 49 (T): C 172.345 172.345 175.415 -3.070 RESID 49 (T): CA 57.111 57.111 60.605 -3.494 RESID 49 (T): CB 69.501 69.501 71.392 -1.891 RESID 49 (T): H 7.897 7.897 7.627 0.270 RESID 50 (T): N 118.387 118.387 115.586 2.801 RESID 50 (T): HA 3.909 3.909 4.209 -0.300 RESID 50 (T): C 172.491 172.491 174.740 -2.249 RESID 50 (T): CA 64.451 64.451 64.740 -0.289 RESID 50 (T): CB 66.225 66.225 68.672 -2.447 RESID 50 (T): H 8.739 8.739 8.663 0.076 RESID 51 (D): N 117.881 117.881 118.399 -0.518 RESID 51 (D): HA 4.800 4.800 4.908 -0.108 RESID 51 (D): C 172.713 172.713 175.772 -3.059 RESID 51 (D): CA 52.027 52.027 53.883 -1.856 RESID 51 (D): CB 38.434 38.434 42.155 -3.721 RESID 51 (D): H 8.562 8.562 8.526 0.036 RESID 52 (G): N 107.214 107.214 107.960 -0.746 RESID 52 (G): C 169.555 169.555 172.777 -3.222 RESID 52 (G): CA 42.765 42.765 44.752 -1.988 RESID 52 (G): H 7.486 7.486 7.698 -0.212 RESID 53 (Y): N 112.696 112.696 115.617 -2.921 RESID 53 (Y): HA 3.384 3.384 4.386 -1.002 RESID 53 (Y): C 168.920 168.920 173.202 -4.282 RESID 53 (Y): CA 51.826 51.826 55.527 -3.701 RESID 53 (Y): CB 38.843 38.843 40.016 -1.173 RESID 53 (Y): H 6.745 6.745 7.736 -0.991 RESID 54 (W): N 112.565 112.565 117.570 -5.005 RESID 54 (W): HA 5.176 5.176 5.640 -0.464 RESID 54 (W): C 170.886 170.886 174.458 -3.572 RESID 54 (W): CA 52.083 52.083 55.636 -3.553 RESID 54 (W): CB 29.623 29.623 32.734 -3.111 RESID 54 (W): H 6.210 6.210 7.864 -1.654 RESID 55 (G): N 108.401 108.401 107.352 1.049 RESID 55 (G): C 167.661 167.661 171.260 -3.599 RESID 55 (G): CA 43.201 43.201 45.754 -2.553 RESID 55 (G): H 8.512 8.512 8.778 -0.266 RESID 56 (T): N 113.411 113.411 112.951 0.460 RESID 56 (T): HA 5.692 5.692 4.671 1.021 RESID 56 (T): C 170.091 170.091 172.332 -2.241 RESID 56 (T): CA 56.843 56.843 60.211 -3.368 RESID 56 (T): CB 68.755 68.755 70.975 -2.220 RESID 56 (T): H 9.346 9.346 8.580 0.766 RESID 57 (V): N 123.444 123.444 123.056 0.388 RESID 57 (V): HA 5.286 5.286 4.422 0.864 RESID 57 (V): C 168.948 168.948 173.900 -4.952 RESID 57 (V): CA 55.687 55.687 60.534 -4.847 RESID 57 (V): CB 33.066 33.066 34.847 -1.781 RESID 57 (V): H 8.773 8.773 8.287 0.486 RESID 58 (Y): N 130.962 130.962 126.714 4.248 RESID 58 (Y): HA 4.399 4.399 4.307 0.092 RESID 58 (Y): C 171.811 171.811 173.625 -1.814 RESID 58 (Y): CA 50.946 50.946 55.564 -4.618 RESID 58 (Y): CB 34.494 34.494 41.078 -6.584 RESID 58 (Y): H 8.446 8.446 8.708 -0.262 RESID 59 (S): N 122.943 122.943 122.122 0.821 RESID 59 (S): HA 4.106 4.106 4.398 -0.292 RESID 59 (S): C 170.628 170.628 173.703 -3.075 RESID 59 (S): CA 55.201 55.201 56.662 -1.461 RESID 59 (S): CB 59.629 59.629 63.467 -3.838 RESID 59 (S): H 8.134 8.134 8.232 -0.098 RESID 60 (L): N 127.052 127.052 129.268 -2.216 RESID 60 (L): HA 3.962 3.962 4.408 -0.446 RESID 60 (L): C 174.212 174.212 176.211 -1.999 RESID 60 (L): CA 49.918 49.918 53.613 -3.695 RESID 60 (L): CB 39.095 39.095 41.871 -2.776 RESID 60 (L): H 7.663 7.663 8.528 -0.865 RESID 61 (P): HA 4.356 4.356 4.358 -0.002 RESID 61 (P): C 173.235 173.235 176.041 -2.806 RESID 61 (P): CA 61.138 61.138 63.777 -2.639 RESID 61 (P): CB 29.071 29.071 32.037 -2.966 RESID 62 (D): N 115.716 115.716 118.027 -2.311 RESID 62 (D): HA 4.601 4.601 4.711 -0.110 RESID 62 (D): C 172.630 172.630 175.674 -3.044 RESID 62 (D): CA 50.488 50.488 53.095 -2.607 RESID 62 (D): CB 39.854 39.854 43.411 -3.557 RESID 62 (D): H 6.803 6.803 7.896 -1.093 RESID 63 (G): N 112.661 112.661 108.573 4.088 RESID 63 (G): C 170.109 170.109 172.596 -2.487 RESID 63 (G): CA 42.805 42.805 44.013 -1.208 RESID 63 (G): H 8.317 8.317 8.709 -0.392 RESID 64 (D): N 114.863 114.863 118.624 -3.761 RESID 64 (D): HA 5.097 5.097 5.298 -0.201 RESID 64 (D): C 174.212 174.212 175.681 -1.469 RESID 64 (D): CA 49.918 49.918 51.467 -1.549 RESID 64 (D): CB 36.885 36.885 41.734 -4.849 RESID 64 (D): H 7.648 7.648 7.606 0.042 RESID 65 (W): N 130.890 130.890 122.916 7.974 RESID 65 (W): HA 5.181 5.181 5.225 -0.044 RESID 65 (W): C 173.655 173.655 177.249 -3.594 RESID 65 (W): CA 51.834 51.834 56.179 -4.345 RESID 65 (W): CB 26.485 26.485 29.947 -3.462 RESID 65 (W): H 9.555 9.555 8.385 1.170 RESID 66 (S): N 113.932 113.932 115.409 -1.477 RESID 66 (S): HA 3.824 3.824 4.248 -0.424 RESID 66 (S): CA 59.471 59.471 60.145 -0.674 RESID 66 (S): CB 60.352 60.352 62.794 -2.442 RESID 66 (S): H 8.376 8.376 8.229 0.147 RESID 67 (K): C 172.533 172.533 176.293 -3.760 RESID 68 (W): N 121.153 121.153 118.629 2.524 RESID 68 (W): HA 4.920 4.920 4.559 0.361 RESID 68 (W): C 171.727 171.727 176.236 -4.509 RESID 68 (W): CA 53.278 53.278 57.737 -4.459 RESID 68 (W): CB 33.263 33.263 30.453 2.810 RESID 68 (W): H 7.864 7.864 7.717 0.147 RESID 69 (L): C 175.012 175.012 176.594 -1.582 RESID 69 (L): CA 53.408 53.408 55.363 -1.955 RESID 69 (L): CB 43.978 43.978 44.072 -0.093 RESID 70 (K): N 117.211 117.211 116.547 0.664 RESID 70 (K): HA 4.200 4.200 4.494 -0.294 RESID 70 (K): C 169.739 169.739 174.220 -4.481 RESID 70 (K): CA 50.494 50.494 54.650 -4.155 RESID 70 (K): CB 34.661 34.661 36.974 -2.313 RESID 70 (K): H 8.154 8.154 8.210 -0.056 RESID 71 (I): N 118.421 118.421 120.360 -1.939 RESID 71 (I): HA 5.020 5.020 4.770 0.250 RESID 71 (I): C 169.064 169.064 174.253 -5.189 RESID 71 (I): CA 55.070 55.070 59.080 -4.010 RESID 71 (I): CB 39.510 39.510 41.105 -1.595 RESID 71 (I): H 7.637 7.637 8.252 -0.615 RESID 72 (S): N 120.731 120.731 118.464 2.267 RESID 72 (S): HA 5.685 5.685 5.584 0.101 RESID 72 (S): C 170.043 170.043 173.279 -3.236 RESID 72 (S): CA 52.116 52.116 56.698 -4.582 RESID 72 (S): CB 63.663 63.663 66.455 -2.792 RESID 72 (S): H 9.067 9.067 8.869 0.198 RESID 73 (F): N 117.217 117.217 116.992 0.225 RESID 73 (F): HA 5.145 5.145 5.538 -0.393 RESID 73 (F): C 170.129 170.129 173.528 -3.399 RESID 73 (F): CA 53.597 53.597 55.489 -1.892 RESID 73 (F): CB 38.407 38.407 41.561 -3.154 RESID 73 (F): H 7.912 7.912 8.718 -0.806 RESID 74 (D): N 119.911 119.911 120.246 -0.335 RESID 74 (D): HA 5.960 5.960 5.726 0.234 RESID 74 (D): C 173.482 173.482 175.227 -1.745 RESID 74 (D): CA 50.670 50.670 54.195 -3.525 RESID 74 (D): CB 41.225 41.225 44.613 -3.388 RESID 74 (D): H 8.827 8.827 8.917 -0.090 RESID 75 (I): N 121.069 121.069 121.978 -0.909 RESID 75 (I): HA 6.067 6.067 5.434 0.633 RESID 75 (I): C 171.095 171.095 173.256 -2.161 RESID 75 (I): CA 57.461 57.461 59.453 -1.992 RESID 75 (I): CB 41.564 41.564 42.880 -1.315 RESID 75 (I): H 9.550 9.550 9.163 0.387 RESID 76 (K): N 124.463 124.463 126.618 -2.155 RESID 76 (K): HA 4.633 4.633 4.881 -0.248 RESID 76 (K): C 172.004 172.004 174.557 -2.553 RESID 76 (K): CA 53.150 53.150 54.203 -1.053 RESID 76 (K): CB 32.389 32.389 36.165 -3.776 RESID 76 (K): H 8.274 8.274 8.734 -0.460 RESID 77 (S): N 119.033 119.033 120.035 -1.002 RESID 77 (S): HA 4.603 4.603 4.484 0.119 RESID 77 (S): C 172.505 172.505 175.296 -2.791 RESID 77 (S): CA 54.728 54.728 58.321 -3.593 RESID 77 (S): CB 61.565 61.565 63.717 -2.152 RESID 77 (S): H 9.149 9.149 8.824 0.325 RESID 78 (V): N 119.790 119.790 119.987 -0.197 RESID 78 (V): HA 4.182 4.182 4.366 -0.184 RESID 78 (V): C 172.726 172.726 175.717 -2.991 RESID 78 (V): CA 59.438 59.438 61.568 -2.130 RESID 78 (V): CB 29.979 29.979 32.554 -2.575 RESID 78 (V): H 7.955 7.955 8.557 -0.602 RESID 79 (D): N 119.326 119.326 121.410 -2.084 RESID 79 (D): HA 4.548 4.548 4.534 0.014 RESID 79 (D): C 174.036 174.036 177.353 -3.317 RESID 79 (D): CA 50.812 50.812 54.223 -3.411 RESID 79 (D): CB 38.852 38.852 41.044 -2.192 RESID 79 (D): H 8.067 8.067 7.692 0.375 RESID 80 (G): N 108.328 108.328 107.275 1.053 RESID 80 (G): C 171.629 171.629 174.434 -2.805 RESID 80 (G): CA 42.838 42.838 45.696 -2.858 RESID 80 (G): H 8.210 8.210 8.337 -0.127 RESID 81 (S): N 116.160 116.160 115.821 0.339 RESID 81 (S): HA 4.377 4.377 4.670 -0.293 RESID 81 (S): C 171.425 171.425 173.020 -1.595 RESID 81 (S): CA 55.327 55.327 57.087 -1.760 RESID 81 (S): CB 61.781 61.781 66.052 -4.271 RESID 81 (S): H 8.026 8.026 7.447 0.579 RESID 82 (A): N 128.179 128.179 124.975 3.204 RESID 82 (A): HA 4.808 4.808 4.683 0.125 RESID 82 (A): C 173.052 173.052 176.353 -3.301 RESID 82 (A): CA 48.797 48.797 50.677 -1.880 RESID 82 (A): CB 16.231 16.231 18.179 -1.948 RESID 82 (A): H 8.575 8.575 8.482 0.093 RESID 83 (N): N 119.957 119.957 119.851 0.106 RESID 83 (N): HA 4.863 4.863 4.564 0.299 RESID 83 (N): C 170.563 170.563 175.080 -4.517 RESID 83 (N): CA 50.517 50.517 53.475 -2.958 RESID 83 (N): CB 38.523 38.523 39.114 -0.591 RESID 83 (N): H 8.181 8.181 7.906 0.275 RESID 84 (E): N 127.466 127.466 125.086 2.380 RESID 84 (E): HA 4.505 4.505 4.800 -0.295 RESID 84 (E): C 171.338 171.338 176.003 -4.665 RESID 84 (E): CA 54.564 54.564 56.403 -1.839 RESID 84 (E): CB 28.437 28.437 30.582 -2.145 RESID 84 (E): H 8.030 8.030 8.592 -0.562 RESID 85 (I): N 117.650 117.650 119.950 -2.300 RESID 85 (I): HA 4.441 4.441 4.762 -0.321 RESID 85 (I): C 171.646 171.646 173.847 -2.201 RESID 85 (I): CA 57.923 57.923 59.096 -1.173 RESID 85 (I): CB 40.072 40.072 42.102 -2.030 RESID 85 (I): H 8.785 8.785 8.812 -0.028 RESID 86 (R): N 116.240 116.240 120.051 -3.811 RESID 86 (R): HA 5.223 5.223 5.309 -0.086 RESID 86 (R): C 171.571 171.571 175.500 -3.929 RESID 86 (R): CA 52.830 52.830 54.487 -1.657 RESID 86 (R): CB 31.905 31.905 33.882 -1.977 RESID 86 (R): H 9.004 9.004 8.788 0.216 RESID 87 (F): N 123.240 123.240 121.676 1.564 RESID 87 (F): HA 5.283 5.283 5.656 -0.373 RESID 87 (F): C 170.766 170.766 175.206 -4.440 RESID 87 (F): CA 53.640 53.640 56.188 -2.548 RESID 87 (F): CB 39.828 39.828 42.502 -2.674 RESID 87 (F): H 9.078 9.078 9.348 -0.270 RESID 88 (M): N 129.716 129.716 122.246 7.470 RESID 88 (M): HA 5.645 5.645 5.918 -0.273 RESID 88 (M): C 170.510 170.510 174.361 -3.851 RESID 88 (M): CA 50.807 50.807 54.590 -3.783 RESID 88 (M): CB 37.032 37.032 37.476 -0.444 RESID 88 (M): H 8.668 8.668 9.540 -0.872 RESID 89 (I): N 124.543 124.543 124.307 0.236 RESID 89 (I): HA 4.319 4.319 5.196 -0.877 RESID 89 (I): C 170.827 170.827 174.195 -3.368 RESID 89 (I): CA 57.785 57.785 59.653 -1.868 RESID 89 (I): CB 38.731 38.731 42.090 -3.359 RESID 89 (I): H 9.092 9.092 9.398 -0.306 RESID 90 (A): N 128.515 128.515 129.085 -0.570 RESID 90 (A): C 175.845 175.845 176.703 -0.858 RESID 90 (A): CA 46.613 46.613 49.718 -3.105 RESID 90 (A): CB 18.115 18.115 21.492 -3.377 RESID 90 (A): H 8.586 8.586 8.989 -0.403 RESID 91 (E): N 121.430 121.430 123.641 -2.211 RESID 91 (E): HA 4.498 4.498 4.514 -0.016 RESID 91 (E): C 173.922 173.922 177.050 -3.128 RESID 91 (E): CA 52.879 52.879 55.652 -2.773 RESID 91 (E): CB 29.600 29.600 31.327 -1.727 RESID 91 (E): H 8.567 8.567 8.283 0.284 RESID 92 (K): N 117.547 117.547 118.646 -1.099 RESID 92 (K): HA 4.162 4.162 4.450 -0.288 RESID 92 (K): C 174.625 174.625 176.572 -1.947 RESID 92 (K): CA 54.194 54.194 54.697 -0.503 RESID 92 (K): CB 30.310 30.310 33.251 -2.941 RESID 92 (K): H 7.811 7.811 7.977 -0.166 RESID 93 (S): N 114.967 114.967 114.969 -0.002 RESID 93 (S): HA 3.991 3.991 4.430 -0.439 RESID 93 (S): C 174.908 174.908 175.932 -1.024 RESID 93 (S): CA 53.457 53.457 59.007 -5.550 RESID 93 (S): CB 61.280 61.280 63.598 -2.318 RESID 93 (S): H 8.003 8.003 8.737 -0.734 RESID 94 (I): N 121.963 121.963 121.861 0.102 RESID 94 (I): HA 4.213 4.213 4.231 -0.018 RESID 94 (I): C 173.932 173.932 176.898 -2.966 RESID 94 (I): CA 60.133 60.133 62.424 -2.291 RESID 94 (I): CB 35.695 35.695 38.423 -2.728 RESID 94 (I): H 9.066 9.066 9.112 -0.046 RESID 95 (N): N 117.377 117.377 118.793 -1.416 RESID 95 (N): HA 4.888 4.888 4.748 0.140 RESID 95 (N): C 173.552 173.552 176.199 -2.647 RESID 95 (N): CA 48.970 48.970 53.073 -4.103 RESID 95 (N): CB 36.412 36.412 38.435 -2.023 RESID 95 (N): H 8.017 8.017 7.971 0.046 RESID 96 (G): N 106.661 106.661 106.602 0.059 RESID 96 (G): C 170.491 170.491 173.979 -3.488 RESID 96 (G): CA 43.048 43.048 45.779 -2.731 RESID 96 (G): H 7.311 7.311 7.813 -0.502 RESID 97 (V): N 119.605 119.605 120.765 -1.160 RESID 97 (V): HA 4.191 4.191 4.463 -0.272 RESID 97 (V): C 173.482 173.482 176.339 -2.857 RESID 97 (V): CA 58.932 58.932 61.614 -2.682 RESID 97 (V): CB 30.676 30.676 34.302 -3.626 RESID 97 (V): H 7.551 7.551 7.578 -0.027 RESID 98 (G): N 115.147 115.147 116.216 -1.069 RESID 98 (G): C 169.827 169.827 173.063 -3.236 RESID 98 (G): CA 42.612 42.612 45.183 -2.571 RESID 98 (G): H 8.655 8.655 8.630 0.025 RESID 99 (D): N 119.229 119.229 121.687 -2.458 RESID 99 (D): HA 4.465 4.465 4.760 -0.295 RESID 99 (D): C 172.259 172.259 175.194 -2.935 RESID 99 (D): CA 50.287 50.287 53.629 -3.342 RESID 99 (D): CB 38.909 38.909 44.180 -5.271 RESID 99 (D): H 8.530 8.530 7.948 0.582 RESID 100 (G): N 109.038 109.038 106.487 2.551 RESID 100 (G): C 167.303 167.303 173.133 -5.830 RESID 100 (G): CA 39.866 39.866 44.044 -4.178 RESID 100 (G): H 8.065 8.065 8.265 -0.200 RESID 101 (E): N 120.180 120.180 118.703 1.477 RESID 101 (E): HA 3.977 3.977 3.831 0.146 RESID 101 (E): C 173.370 173.370 175.914 -2.544 RESID 101 (E): CA 55.141 55.141 56.821 -1.680 RESID 101 (E): CB 30.889 30.889 30.358 0.531 RESID 101 (E): H 8.192 8.192 7.916 0.276 RESID 102 (H): N 126.644 126.644 120.327 6.317 RESID 102 (H): HA 5.185 5.185 5.398 -0.213 RESID 102 (H): C 174.307 174.307 174.608 -0.301 RESID 102 (H): CA 52.679 52.679 54.720 -2.041 RESID 102 (H): CB 33.514 33.514 32.383 1.131 RESID 102 (H): H 9.908 9.908 7.913 1.995 RESID 103 (W): N 125.439 125.439 123.539 1.900 RESID 103 (W): HA 4.816 4.816 5.610 -0.794 RESID 103 (W): C 173.005 173.005 175.154 -2.149 RESID 103 (W): CA 54.621 54.621 56.316 -1.695 RESID 103 (W): CB 28.956 28.956 32.390 -3.434 RESID 103 (W): H 9.098 9.098 9.311 -0.213 RESID 104 (V): N 113.640 113.640 118.033 -4.393 RESID 104 (V): HA 5.936 5.936 5.810 0.126 RESID 104 (V): C 173.157 173.157 173.793 -0.636 RESID 104 (V): CA 57.046 57.046 59.306 -2.260 RESID 104 (V): CB 35.223 35.223 35.814 -0.591 RESID 104 (V): H 10.072 10.072 9.622 0.450 RESID 105 (Y): N 123.214 123.214 124.391 -1.177 RESID 105 (Y): HA 4.445 4.445 4.786 -0.341 RESID 105 (Y): C 171.718 171.718 173.353 -1.635 RESID 105 (Y): CA 56.486 56.486 57.523 -1.037 RESID 105 (Y): CB 40.749 40.749 41.763 -1.014 RESID 105 (Y): H 9.042 9.042 9.044 -0.002 RESID 106 (S): N 123.621 123.621 119.752 3.869 RESID 106 (S): HA 5.034 5.034 5.434 -0.400 RESID 106 (S): C 170.101 170.101 172.701 -2.600 RESID 106 (S): CA 56.663 56.663 56.743 -0.080 RESID 106 (S): CB 60.890 60.890 65.427 -4.537 RESID 106 (S): H 7.675 7.675 7.668 0.007 RESID 107 (I): N 119.859 119.859 118.820 1.039 RESID 107 (I): HA 4.559 4.559 4.499 0.060 RESID 107 (I): C 171.191 171.191 173.302 -2.111 RESID 107 (I): CA 56.820 56.820 58.978 -2.158 RESID 107 (I): CB 39.567 39.567 41.117 -1.550 RESID 107 (I): H 8.755 8.755 8.865 -0.110 RESID 108 (T): N 118.462 118.462 113.011 5.451 RESID 108 (T): HA 4.803 4.803 5.292 -0.489 RESID 108 (T): C 170.167 170.167 172.539 -2.372 RESID 108 (T): CA 56.354 56.354 58.410 -2.057 RESID 108 (T): CB 67.243 67.243 70.088 -2.845 RESID 108 (T): H 8.692 8.692 8.093 0.599 RESID 109 (P): HA 4.181 4.181 4.484 -0.303 RESID 109 (P): C 171.335 171.335 175.231 -3.896 RESID 109 (P): CA 59.664 59.664 62.219 -2.555 RESID 109 (P): CB 29.828 29.828 33.238 -3.410 RESID 110 (D): N 123.374 123.374 117.433 5.941 RESID 110 (D): HA 4.971 4.971 4.870 0.101 RESID 110 (D): C 174.045 174.045 176.546 -2.501 RESID 110 (D): CA 49.837 49.837 53.209 -3.372 RESID 110 (D): CB 40.210 40.210 44.823 -4.613 RESID 110 (D): H 8.965 8.965 8.319 0.646 RESID 111 (S): N 112.070 112.070 114.290 -2.220 RESID 111 (S): HA 4.173 4.173 4.298 -0.125 RESID 111 (S): C 171.582 171.582 173.257 -1.675 RESID 111 (S): CA 58.137 58.137 59.501 -1.364 RESID 111 (S): CB 60.860 60.860 63.596 -2.736 RESID 111 (S): H 8.226 8.226 8.555 -0.329 RESID 112 (S): N 116.702 116.702 115.057 1.645 RESID 112 (S): HA 4.682 4.682 4.512 0.170 RESID 112 (S): C 170.184 170.184 173.592 -3.408 RESID 112 (S): CA 53.779 53.779 57.092 -3.313 RESID 112 (S): CB 62.682 62.682 65.236 -2.554 RESID 112 (S): H 7.869 7.869 7.523 0.346 RESID 113 (W): N 120.476 120.476 123.542 -3.066 RESID 113 (W): HA 4.355 4.355 4.661 -0.306 RESID 113 (W): C 174.499 174.499 176.883 -2.384 RESID 113 (W): CA 56.619 56.619 58.196 -1.577 RESID 113 (W): CB 27.001 27.001 29.761 -2.760 RESID 113 (W): H 8.260 8.260 8.644 -0.384 RESID 114 (K): N 123.347 123.347 125.266 -1.919 RESID 114 (K): HA 4.682 4.682 4.803 -0.121 RESID 114 (K): C 172.549 172.549 175.309 -2.760 RESID 114 (K): CA 52.647 52.647 54.574 -1.927 RESID 114 (K): CB 33.929 33.929 36.405 -2.476 RESID 114 (K): H 8.603 8.603 8.920 -0.317 RESID 115 (T): N 120.692 120.692 120.017 0.675 RESID 115 (T): HA 5.022 5.022 4.813 0.209 RESID 115 (T): C 171.606 171.606 174.325 -2.719 RESID 115 (T): CA 59.400 59.400 62.409 -3.009 RESID 115 (T): CB 66.700 66.700 69.204 -2.504 RESID 115 (T): H 8.618 8.618 8.419 0.199 RESID 116 (I): N 132.182 132.182 129.678 2.504 RESID 116 (I): HA 3.942 3.942 4.042 -0.100 RESID 116 (I): C 170.665 170.665 174.645 -3.980 RESID 116 (I): CA 56.163 56.163 58.653 -2.490 RESID 116 (I): CB 33.970 33.970 35.539 -1.569 RESID 116 (I): H 9.357 9.357 8.779 0.578 RESID 117 (E): N 124.224 124.224 126.918 -2.694 RESID 117 (E): HA 4.668 4.668 4.788 -0.120 RESID 117 (E): C 173.180 173.180 175.657 -2.477 RESID 117 (E): CA 51.479 51.479 55.358 -3.879 RESID 117 (E): CB 29.301 29.301 30.868 -1.567 RESID 117 (E): H 7.986 7.986 8.045 -0.059 RESID 118 (I): N 125.305 125.305 121.311 3.994 RESID 118 (I): HA 4.207 4.207 4.432 -0.225 RESID 118 (I): C 171.539 171.539 173.655 -2.116 RESID 118 (I): CA 55.340 55.340 57.997 -2.657 RESID 118 (I): CB 37.096 37.096 40.617 -3.521 RESID 118 (I): H 9.208 9.208 8.839 0.369 RESID 119 (P): HA 4.185 4.185 4.517 -0.332 RESID 119 (P): C 176.546 176.546 177.213 -0.667 RESID 119 (P): CA 59.165 59.165 62.601 -3.436 RESID 119 (P): CB 28.703 28.703 30.931 -2.228 RESID 120 (F): N 124.941 124.941 116.203 8.738 RESID 120 (F): HA 4.835 4.835 4.146 0.689 RESID 120 (F): C 175.393 175.393 176.638 -1.245 RESID 120 (F): CA 58.828 58.828 60.611 -1.784 RESID 120 (F): CB 34.994 34.994 36.662 -1.668 RESID 120 (F): H 8.057 8.057 7.793 0.264 RESID 121 (S): N 110.582 110.582 114.160 -3.578 RESID 121 (S): HA 4.428 4.428 4.427 0.001 RESID 121 (S): C 173.065 173.065 174.954 -1.889 RESID 121 (S): CA 57.242 57.242 59.745 -2.503 RESID 121 (S): CB 60.389 60.389 63.523 -3.134 RESID 121 (S): H 8.238 8.238 8.183 0.055 RESID 122 (S): N 117.167 117.167 116.412 0.755 RESID 122 (S): HA 4.720 4.720 4.548 0.172 RESID 122 (S): C 172.145 172.145 174.030 -1.885 RESID 122 (S): CA 57.380 57.380 58.183 -0.803 RESID 122 (S): CB 61.330 61.330 63.286 -1.956 RESID 122 (S): H 8.407 8.407 7.812 0.595 RESID 123 (F): N 119.784 119.784 121.206 -1.422 RESID 123 (F): HA 4.438 4.438 4.785 -0.347 RESID 123 (F): C 173.487 173.487 176.358 -2.871 RESID 123 (F): CA 58.515 58.515 60.114 -1.599 RESID 123 (F): CB 38.214 38.214 39.917 -1.703 RESID 123 (F): H 7.663 7.663 7.555 0.108 RESID 124 (R): N 120.152 120.152 122.731 -2.579 RESID 124 (R): HA 5.152 5.152 4.959 0.193 RESID 124 (R): C 172.303 172.303 175.342 -3.039 RESID 124 (R): CA 50.922 50.922 55.014 -4.092 RESID 124 (R): CB 30.461 30.461 32.925 -2.464 RESID 124 (R): H 9.095 9.095 9.368 -0.273 RESID 125 (R): N 126.671 126.671 122.883 3.788 RESID 125 (R): HA 2.688 2.688 4.540 -1.852 RESID 125 (R): C 174.177 174.177 176.136 -1.959 RESID 125 (R): CA 54.626 54.626 54.861 -0.235 RESID 125 (R): CB 27.081 27.081 31.426 -4.345 RESID 125 (R): H 8.485 8.485 8.578 -0.093 RESID 126 (R): N 126.533 126.533 126.327 0.206 RESID 126 (R): HA 3.742 3.742 4.506 -0.764 RESID 126 (R): C 173.837 173.837 174.554 -0.717 RESID 126 (R): CA 55.420 55.420 54.968 0.452 RESID 126 (R): CB 29.413 29.413 32.160 -2.747 RESID 126 (R): H 7.756 7.756 8.512 -0.756 RESID 127 (L): N 124.291 124.291 120.469 3.822 RESID 127 (L): HA 4.411 4.411 4.857 -0.446 RESID 127 (L): C 175.632 175.632 175.980 -0.348 RESID 127 (L): CA 52.824 52.824 54.898 -2.074 RESID 127 (L): CB 40.994 40.994 42.744 -1.750 RESID 127 (L): H 8.746 8.746 8.559 0.187 RESID 128 (D): N 116.139 116.139 118.716 -2.577 RESID 128 (D): HA 4.346 4.346 4.503 -0.157 RESID 128 (D): C 172.299 172.299 176.129 -3.830 RESID 128 (D): CA 52.295 52.295 55.089 -2.794 RESID 128 (D): CB 36.198 36.198 41.036 -4.838 RESID 128 (D): H 8.923 8.923 8.210 0.713 RESID 129 (Y): N 119.358 119.358 123.205 -3.847 RESID 129 (Y): HA 4.158 4.158 4.642 -0.484 RESID 129 (Y): C 169.718 169.718 173.984 -4.266 RESID 129 (Y): CA 56.097 56.097 57.925 -1.827 RESID 129 (Y): CB 38.202 38.202 38.035 0.167 RESID 129 (Y): H 6.808 6.808 8.033 -1.225 RESID 130 (Q): N 121.192 121.192 124.938 -3.746 RESID 130 (Q): HA 3.665 3.665 4.261 -0.596 RESID 130 (Q): C 170.005 170.005 173.149 -3.144 RESID 130 (Q): CA 49.525 49.525 53.684 -4.159 RESID 130 (Q): CB 29.471 29.471 28.460 1.011 RESID 130 (Q): H 6.138 6.138 7.971 -1.833 RESID 132 (P): HA 4.202 4.202 4.318 -0.116 RESID 132 (P): C 175.618 175.618 177.492 -1.874 RESID 132 (P): CA 61.875 61.875 64.354 -2.479 RESID 132 (P): CB 28.813 28.813 31.835 -3.022 RESID 133 (G): N 104.622 104.622 107.229 -2.607 RESID 133 (G): C 170.992 170.992 174.043 -3.051 RESID 133 (G): CA 42.218 42.218 44.312 -2.094 RESID 133 (G): H 8.204 8.204 8.631 -0.427 RESID 134 (Q): N 116.451 116.451 120.779 -4.328 RESID 134 (Q): HA 4.167 4.167 4.246 -0.079 RESID 134 (Q): C 172.738 172.738 175.547 -2.809 RESID 134 (Q): CA 53.658 53.658 54.841 -1.183 RESID 134 (Q): CB 24.577 24.577 28.570 -3.993 RESID 134 (Q): H 7.066 7.066 7.303 -0.237 RESID 135 (D): N 118.307 118.307 124.092 -5.785 RESID 135 (D): HA 4.153 4.153 4.358 -0.205 RESID 135 (D): C 174.168 174.168 175.105 -0.937 RESID 135 (D): CA 51.528 51.528 55.428 -3.901 RESID 135 (D): CB 36.519 36.519 41.272 -4.753 RESID 135 (D): H 8.722 8.722 8.420 0.302 RESID 136 (M): N 114.437 114.437 126.475 -12.038 RESID 136 (M): HA 3.852 3.852 4.845 -0.993 RESID 136 (M): C 174.110 174.110 175.969 -1.859 RESID 136 (M): CA 54.294 54.294 54.238 0.056 RESID 136 (M): CB 29.105 29.105 32.216 -3.111 RESID 136 (M): H 7.380 7.380 8.542 -1.162 RESID 137 (S): N 118.197 118.197 114.639 3.558 RESID 137 (S): HA 4.183 4.183 4.380 -0.197 RESID 137 (S): C 174.679 174.679 176.029 -1.350 RESID 137 (S): CA 57.691 57.691 59.287 -1.596 RESID 137 (S): CB 62.156 62.156 63.620 -1.464 RESID 137 (S): H 9.002 9.002 8.869 0.133 RESID 138 (G): N 114.627 114.627 110.352 4.275 RESID 138 (G): C 170.740 170.740 174.313 -3.573 RESID 138 (G): CA 44.014 44.014 45.942 -1.928 RESID 138 (G): H 10.464 10.464 8.419 2.045 RESID 139 (T): N 112.487 112.487 116.781 -4.294 RESID 139 (T): HA 4.316 4.316 4.615 -0.299 RESID 139 (T): C 167.706 167.706 173.525 -5.819 RESID 139 (T): CA 56.872 56.872 61.198 -4.326 RESID 139 (T): CB 68.681 68.681 71.195 -2.514 RESID 139 (T): H 8.316 8.316 7.585 0.731 RESID 140 (L): N 129.766 129.766 126.473 3.293 RESID 140 (L): HA 3.541 3.541 4.195 -0.654 RESID 140 (L): C 171.936 171.936 175.039 -3.103 RESID 140 (L): CA 50.995 50.995 53.864 -2.869 RESID 140 (L): CB 35.512 35.512 40.967 -5.455 RESID 140 (L): H 7.781 7.781 8.244 -0.463 RESID 141 (D): N 132.063 132.063 125.754 6.309 RESID 141 (D): HA 4.484 4.484 4.770 -0.286 RESID 141 (D): C 171.901 171.901 176.121 -4.220 RESID 141 (D): CA 51.431 51.431 52.819 -1.387 RESID 141 (D): CB 38.219 38.219 41.933 -3.714 RESID 141 (D): H 8.954 8.954 8.879 0.075 RESID 142 (L): N 122.475 122.475 122.456 0.019 RESID 142 (L): HA 3.540 3.540 3.843 -0.303 RESID 142 (L): C 172.708 172.708 177.360 -4.652 RESID 142 (L): CA 53.629 53.629 55.977 -2.348 RESID 142 (L): CB 39.628 39.628 41.548 -1.920 RESID 142 (L): H 7.702 7.702 8.581 -0.879 RESID 143 (D): N 112.399 112.399 117.143 -4.744 RESID 143 (D): HA 4.718 4.718 4.397 0.321 RESID 143 (D): C 173.424 173.424 175.866 -2.442 RESID 143 (D): CA 50.882 50.882 55.955 -5.073 RESID 143 (D): CB 37.017 37.017 40.393 -3.376 RESID 143 (D): H 8.253 8.253 8.212 0.041 RESID 144 (N): N 120.693 120.693 117.171 3.522 RESID 144 (N): HA 4.881 4.881 4.678 0.203 RESID 144 (N): C 171.019 171.019 173.324 -2.305 RESID 144 (N): CA 49.153 49.153 52.750 -3.597 RESID 144 (N): CB 37.920 37.920 39.593 -1.673 RESID 144 (N): H 7.681 7.681 7.434 0.247 RESID 145 (I): N 122.946 122.946 120.367 2.579 RESID 145 (I): HA 3.597 3.597 4.285 -0.688 RESID 145 (I): C 172.200 172.200 174.511 -2.311 RESID 145 (I): CA 57.637 57.637 58.897 -1.260 RESID 145 (I): CB 32.982 32.982 39.324 -6.342 RESID 145 (I): H 8.703 8.703 7.665 1.038 RESID 146 (D): N 125.274 125.274 124.892 0.382 RESID 146 (D): HA 4.431 4.431 4.686 -0.255 RESID 146 (D): C 172.775 172.775 175.413 -2.638 RESID 146 (D): CA 53.026 53.026 55.352 -2.326 RESID 146 (D): CB 43.625 43.625 43.879 -0.254 RESID 146 (D): H 9.194 9.194 9.047 0.147 RESID 147 (S): N 108.415 108.415 110.697 -2.282 RESID 147 (S): HA 4.851 4.851 4.962 -0.111 RESID 147 (S): C 169.692 169.692 172.540 -2.848 RESID 147 (S): CA 54.325 54.325 57.433 -3.108 RESID 147 (S): CB 62.346 62.346 66.169 -3.823 RESID 147 (S): H 7.765 7.765 7.781 -0.016 RESID 148 (I): N 109.704 109.704 115.196 -5.492 RESID 148 (I): HA 5.463 5.463 5.346 0.117 RESID 148 (I): C 171.705 171.705 173.922 -2.217 RESID 148 (I): CA 56.312 56.312 59.490 -3.178 RESID 148 (I): CB 38.556 38.556 41.892 -3.336 RESID 148 (I): H 7.831 7.831 8.070 -0.239 RESID 149 (H): N 118.204 118.204 121.889 -3.685 RESID 149 (H): HA 6.324 6.324 5.461 0.863 RESID 149 (H): C 174.039 174.039 174.286 -0.247 RESID 149 (H): CA 51.670 51.670 54.167 -2.497 RESID 149 (H): CB 33.792 33.792 34.522 -0.730 RESID 149 (H): H 9.155 9.155 9.371 -0.216 RESID 150 (F): N 116.683 116.683 121.301 -4.618 RESID 150 (F): HA 5.295 5.295 5.332 -0.037 RESID 150 (F): C 172.559 172.559 175.038 -2.479 RESID 150 (F): CA 56.294 56.294 55.165 1.129 RESID 150 (F): CB 39.053 39.053 40.699 -1.646 RESID 150 (F): H 8.623 8.623 9.243 -0.620 RESID 151 (M): N 119.683 119.683 119.131 0.552 RESID 151 (M): HA 4.459 4.459 5.220 -0.761 RESID 151 (M): C 170.023 170.023 174.968 -4.945 RESID 151 (M): CA 51.942 51.942 54.142 -2.200 RESID 151 (M): CB 34.707 34.707 38.104 -3.397 RESID 151 (M): H 9.610 9.610 9.392 0.218 RESID 152 (Y): N 116.891 116.891 118.764 -1.873 RESID 152 (Y): HA 3.877 3.877 2.661 1.216 RESID 152 (Y): C 171.384 171.384 173.589 -2.205 RESID 152 (Y): CA 55.106 55.106 57.367 -2.261 RESID 152 (Y): CB 36.669 36.669 37.078 -0.409 RESID 152 (Y): H 6.114 6.114 8.383 -2.269 RESID 153 (A): N 121.133 121.133 126.095 -4.962 RESID 153 (A): HA 3.950 3.950 4.199 -0.249 RESID 153 (A): C 173.685 173.685 175.472 -1.787 RESID 153 (A): CA 48.918 48.918 51.858 -2.940 RESID 153 (A): CB 19.782 19.782 19.740 0.042 RESID 153 (A): H 9.909 9.909 8.540 1.369 RESID 154 (N): N 114.548 114.548 115.400 -0.852 RESID 154 (N): HA 4.997 4.997 4.850 0.147 RESID 154 (N): C 173.122 173.122 173.364 -0.242 RESID 154 (N): CA 49.762 49.762 52.455 -2.693 RESID 154 (N): CB 36.515 36.515 40.896 -4.381 RESID 154 (N): H 7.961 7.961 7.884 0.077 RESID 155 (N): N 116.529 116.529 116.178 0.351 RESID 155 (N): HA 4.729 4.729 5.060 -0.331 RESID 155 (N): C 172.429 172.429 174.632 -2.203 RESID 155 (N): CA 50.297 50.297 53.270 -2.973 RESID 155 (N): CB 35.044 35.044 38.855 -3.811 RESID 155 (N): H 8.504 8.504 8.823 -0.319 RESID 156 (K): N 119.037 119.037 119.690 -0.653 RESID 156 (K): HA 4.542 4.542 4.687 -0.145 RESID 156 (K): C 173.806 173.806 175.900 -2.094 RESID 156 (K): CA 53.672 53.672 55.258 -1.586 RESID 156 (K): CB 30.240 30.240 35.130 -4.891 RESID 156 (K): H 8.163 8.163 8.280 -0.117 RESID 157 (S): N 115.687 115.687 113.748 1.939 RESID 157 (S): HA 4.846 4.846 4.392 0.454 RESID 157 (S): C 169.662 169.662 174.349 -4.687 RESID 157 (S): CA 55.522 55.522 58.972 -3.450 RESID 157 (S): CB 62.860 62.860 63.923 -1.063 RESID 157 (S): H 8.170 8.170 8.305 -0.135 RESID 158 (G): N 108.011 108.011 108.099 -0.088 RESID 158 (G): C 168.077 168.077 170.669 -2.592 RESID 158 (G): CA 43.379 43.379 44.821 -1.442 RESID 158 (G): H 6.737 6.737 7.729 -0.992 RESID 159 (K): N 116.527 116.527 120.035 -3.508 RESID 159 (K): HA 5.322 5.322 5.266 0.056 RESID 159 (K): C 172.738 172.738 175.289 -2.551 RESID 159 (K): CA 52.823 52.823 55.323 -2.500 RESID 159 (K): CB 34.410 34.410 36.112 -1.702 RESID 159 (K): H 7.692 7.692 8.219 -0.527 RESID 160 (F): N 121.737 121.737 120.350 1.387 RESID 160 (F): HA 5.307 5.307 5.222 0.085 RESID 160 (F): C 167.848 167.848 172.251 -4.403 RESID 160 (F): CA 53.005 53.005 56.310 -3.305 RESID 160 (F): CB 38.936 38.936 42.900 -3.964 RESID 160 (F): H 8.645 8.645 8.849 -0.204 RESID 161 (V): N 119.613 119.613 114.619 4.994 RESID 161 (V): HA 5.163 5.163 5.229 -0.066 RESID 161 (V): C 170.425 170.425 174.160 -3.735 RESID 161 (V): CA 56.417 56.417 59.638 -3.221 RESID 161 (V): CB 31.741 31.741 34.403 -2.662 RESID 161 (V): H 9.139 9.139 9.083 0.056 RESID 162 (V): N 121.100 121.100 121.660 -0.560 RESID 162 (V): HA 5.772 5.772 5.618 0.154 RESID 162 (V): C 170.672 170.672 173.953 -3.281 RESID 162 (V): CA 55.473 55.473 59.990 -4.517 RESID 162 (V): CB 33.586 33.586 36.509 -2.923 RESID 162 (V): H 8.260 8.260 8.935 -0.675 RESID 163 (D): N 119.011 119.011 124.549 -5.538 RESID 163 (D): HA 5.400 5.400 5.458 -0.058 RESID 163 (D): C 172.263 172.263 174.889 -2.626 RESID 163 (D): CA 49.125 49.125 52.790 -3.665 RESID 163 (D): CB 42.234 42.234 44.647 -2.413 RESID 163 (D): H 9.062 9.062 9.202 -0.140 RESID 164 (N): N 117.226 117.226 116.254 0.972 RESID 164 (N): HA 4.477 4.477 4.393 0.084 RESID 164 (N): C 170.700 170.700 174.987 -4.287 RESID 164 (N): CA 52.415 52.415 54.648 -2.233 RESID 164 (N): CB 35.103 35.103 36.962 -1.859 RESID 164 (N): H 9.715 9.715 8.982 0.733 RESID 165 (I): N 118.386 118.386 120.594 -2.208 RESID 165 (I): HA 5.254 5.254 4.476 0.778 RESID 165 (I): C 173.072 173.072 175.308 -2.236 RESID 165 (I): CA 58.897 58.897 62.656 -3.759 RESID 165 (I): CB 34.943 34.943 37.452 -2.509 RESID 165 (I): H 8.526 8.526 8.102 0.424 RESID 166 (K): N 127.554 127.554 125.002 2.552 RESID 166 (K): HA 4.978 4.978 5.115 -0.137 RESID 166 (K): C 170.066 170.066 174.640 -4.574 RESID 166 (K): CA 52.194 52.194 54.273 -2.079 RESID 166 (K): CB 34.833 34.833 36.819 -1.986 RESID 166 (K): H 9.791 9.791 9.159 0.632 RESID 167 (L): N 120.406 120.406 120.776 -0.370 RESID 167 (L): HA 4.620 4.620 4.862 -0.242 RESID 167 (L): C 173.552 173.552 175.901 -2.349 RESID 167 (L): CA 50.392 50.392 53.780 -3.388 RESID 167 (L): CB 40.368 40.368 43.257 -2.889 RESID 167 (L): H 8.376 8.376 8.594 -0.218 RESID 168 (I): N 116.200 116.200 119.699 -3.499 RESID 168 (I): HA 4.806 4.806 4.926 -0.120 RESID 168 (I): C 173.581 173.581 175.904 -2.323 RESID 168 (I): CA 57.129 57.129 59.001 -1.872 RESID 168 (I): CB 38.594 38.594 40.766 -2.172 RESID 168 (I): H 8.332 8.332 8.851 -0.519 RESID 169 (G): N 113.856 113.856 115.164 -1.308 RESID 169 (G): C 169.165 169.165 172.918 -3.753 RESID 169 (G): CA 42.752 42.752 44.160 -1.408 RESID 169 (G): H 8.731 8.731 8.915 -0.184 RESID 170 (A): N 123.523 123.523 122.283 1.240 RESID 170 (A): HA 4.104 4.104 4.596 -0.492 RESID 170 (A): C 175.017 175.017 175.434 -0.417 RESID 170 (A): CA 49.114 49.114 52.777 -3.663 RESID 170 (A): CB 16.804 16.804 20.261 -3.457 RESID 170 (A): H 8.240 8.240 8.521 -0.281 RESID 171 (L): N 122.226 122.226 124.446 -2.220 RESID 171 (L): HA 4.182 4.182 4.575 -0.393 RESID 171 (L): C 174.354 174.354 176.290 -1.936 RESID 171 (L): CA 52.417 52.417 54.935 -2.518 RESID 171 (L): CB 39.826 39.826 42.787 -2.961 RESID 171 (L): H 8.044 8.044 8.458 -0.414 N HA C CA CB H RESID 5 (V): 2.642 -0.093 -1.103 -0.576 -1.279 -0.598 RESID 6 (G): 0.619 ----- -3.076 -2.646 ----- -0.273 RESID 7 (E): -1.067 0.157 -1.917 -2.858 -1.706 0.054 RESID 8 (K): 1.754 -0.343 -3.316 -2.763 -2.788 -0.396 RESID 9 (M): 3.379 0.067 -3.199 -4.674 -5.159 0.159 RESID 10 (L): 8.625 -0.021 -1.495 -1.888 -3.399 0.797 RESID 11 (D): -1.760 -0.151 -3.110 -0.731 -4.097 0.379 RESID 12 (D): 1.884 -0.150 -1.197 -2.781 -4.132 -0.511 RESID 13 (F): 2.308 -0.170 -4.412 -0.723 -4.838 0.896 RESID 14 (E): -5.770 0.158 -2.591 -4.936 -3.618 -0.683 RESID 15 (G): 2.259 ----- -1.877 -3.193 ----- 0.329 RESID 16 (V): 0.870 -0.124 -3.146 -3.437 -2.536 -0.106 RESID 17 (L): -4.983 0.111 -2.171 -3.106 -4.110 -0.225 RESID 18 (N): 4.189 0.058 -2.174 -1.686 -2.260 0.699 RESID 19 (W): 0.034 -0.462 -1.914 -1.357 -5.120 -1.109 RESID 20 (G): 2.187 ----- -2.603 -3.586 ----- 0.446 RESID 21 (S): -5.793 0.494 -3.751 -2.703 -0.574 0.547 RESID 22 (Y): -2.530 0.138 -2.458 -3.152 -2.903 -0.123 RESID 23 (S): -5.836 -0.433 -3.235 -1.130 -4.357 -0.210 RESID 24 (G): -3.660 ----- -2.794 -2.517 ----- -0.579 RESID 25 (E): -2.569 -0.014 -3.575 -3.717 -3.106 -0.102 RESID 26 (G): 3.549 ----- -2.526 -1.879 ----- 0.083 RESID 27 (A): -0.036 0.014 -1.752 -2.751 -3.489 -0.604 RESID 28 (K): -1.215 -0.044 -3.515 -3.187 -2.459 0.007 RESID 29 (V): -5.233 0.238 -5.142 -2.954 -3.924 -0.247 RESID 30 (S): -0.112 -0.037 -2.444 -3.827 -2.756 -0.071 RESID 31 (T): -8.536 0.079 -2.014 -5.085 -1.796 0.042 RESID 32 (K): -5.476 -0.129 -2.682 -1.790 -1.498 -0.520 RESID 33 (I): 1.515 0.049 -3.197 -3.309 -3.714 0.022 RESID 34 (V): 0.465 0.167 -2.192 -3.512 -0.995 -0.365 RESID 35 (S): -1.536 -0.140 -3.495 -1.734 -3.195 -0.369 RESID 36 (G): 1.343 ----- -3.569 -3.464 ----- 1.066 RESID 37 (K): 11.627 -0.065 -1.752 -1.770 -3.324 0.846 RESID 38 (T): -1.294 -0.165 -1.968 -4.135 -2.263 -0.678 RESID 39 (G): ----- ----- -1.363 -1.550 ----- ----- RESID 40 (N): 6.601 0.244 -1.844 -2.216 -3.434 2.084 RESID 41 (G): 4.421 ----- -5.593 -2.034 ----- 0.708 RESID 42 (M): -0.012 -0.482 -2.638 -2.581 -3.099 -0.630 RESID 43 (E): 2.992 -0.446 -1.726 -2.972 -3.759 0.261 RESID 44 (V): 6.130 -0.757 -1.770 -1.868 -6.931 0.407 RESID 45 (S): -3.217 -0.298 -2.261 -3.451 -3.045 -0.424 RESID 46 (Y): 0.736 -0.131 -1.876 -2.937 -3.535 -0.281 RESID 47 (T): 0.897 -0.005 -2.782 -3.615 -2.021 0.064 RESID 48 (G): -1.280 ----- -2.879 -2.716 ----- -0.125 RESID 49 (T): -4.321 0.148 -3.070 -3.494 -1.891 0.270 RESID 50 (T): 2.801 -0.300 -2.249 -0.289 -2.447 0.076 RESID 51 (D): -0.518 -0.108 -3.059 -1.856 -3.721 0.036 RESID 52 (G): -0.746 ----- -3.222 -1.988 ----- -0.212 RESID 53 (Y): -2.921 -1.002 -4.282 -3.701 -1.173 -0.991 RESID 54 (W): -5.005 -0.464 -3.572 -3.553 -3.111 -1.654 RESID 55 (G): 1.049 ----- -3.599 -2.553 ----- -0.266 RESID 56 (T): 0.460 1.021 -2.241 -3.368 -2.220 0.766 RESID 57 (V): 0.388 0.864 -4.952 -4.847 -1.781 0.486 RESID 58 (Y): 4.248 0.092 -1.814 -4.618 -6.584 -0.262 RESID 59 (S): 0.821 -0.292 -3.075 -1.461 -3.838 -0.098 RESID 60 (L): -2.216 -0.446 -1.999 -3.695 -2.776 -0.865 RESID 61 (P): ----- -0.002 -2.806 -2.639 -2.966 ----- RESID 62 (D): -2.311 -0.110 -3.044 -2.607 -3.557 -1.093 RESID 63 (G): 4.088 ----- -2.487 -1.208 ----- -0.392 RESID 64 (D): -3.761 -0.201 -1.469 -1.549 -4.849 0.042 RESID 65 (W): 7.974 -0.044 -3.594 -4.345 -3.462 1.170 RESID 66 (S): -1.477 -0.424 ----- -0.674 -2.442 0.147 RESID 67 (K): ----- ----- -3.760 ----- ----- ----- RESID 68 (W): 2.524 0.361 -4.509 -4.459 2.810 0.147 RESID 69 (L): ----- ----- -1.582 -1.955 -0.093 ----- RESID 70 (K): 0.664 -0.294 -4.481 -4.155 -2.313 -0.056 RESID 71 (I): -1.939 0.250 -5.189 -4.010 -1.595 -0.615 RESID 72 (S): 2.267 0.101 -3.236 -4.582 -2.792 0.198 RESID 73 (F): 0.225 -0.393 -3.399 -1.892 -3.154 -0.806 RESID 74 (D): -0.335 0.234 -1.745 -3.525 -3.388 -0.090 RESID 75 (I): -0.909 0.633 -2.161 -1.992 -1.315 0.387 RESID 76 (K): -2.155 -0.248 -2.553 -1.053 -3.776 -0.460 RESID 77 (S): -1.002 0.119 -2.791 -3.593 -2.152 0.325 RESID 78 (V): -0.197 -0.184 -2.991 -2.130 -2.575 -0.602 RESID 79 (D): -2.084 0.014 -3.317 -3.411 -2.192 0.375 RESID 80 (G): 1.053 ----- -2.805 -2.858 ----- -0.127 RESID 81 (S): 0.339 -0.293 -1.595 -1.760 -4.271 0.579 RESID 82 (A): 3.204 0.125 -3.301 -1.880 -1.948 0.093 RESID 83 (N): 0.106 0.299 -4.517 -2.958 -0.591 0.275 RESID 84 (E): 2.380 -0.295 -4.665 -1.839 -2.145 -0.562 RESID 85 (I): -2.300 -0.321 -2.201 -1.173 -2.030 -0.028 RESID 86 (R): -3.811 -0.086 -3.929 -1.657 -1.977 0.216 RESID 87 (F): 1.564 -0.373 -4.440 -2.548 -2.674 -0.270 RESID 88 (M): 7.470 -0.273 -3.851 -3.783 -0.444 -0.872 RESID 89 (I): 0.236 -0.877 -3.368 -1.868 -3.359 -0.306 RESID 90 (A): -0.570 ----- -0.858 -3.105 -3.377 -0.403 RESID 91 (E): -2.211 -0.016 -3.128 -2.773 -1.727 0.284 RESID 92 (K): -1.099 -0.288 -1.947 -0.503 -2.941 -0.166 RESID 93 (S): -0.002 -0.439 -1.024 -5.550 -2.318 -0.734 RESID 94 (I): 0.102 -0.018 -2.966 -2.291 -2.728 -0.046 RESID 95 (N): -1.416 0.140 -2.647 -4.103 -2.023 0.046 RESID 96 (G): 0.059 ----- -3.488 -2.731 ----- -0.502 RESID 97 (V): -1.160 -0.272 -2.857 -2.682 -3.626 -0.027 RESID 98 (G): -1.069 ----- -3.236 -2.571 ----- 0.025 RESID 99 (D): -2.458 -0.295 -2.935 -3.342 -5.271 0.582 RESID 100 (G): 2.551 ----- -5.830 -4.178 ----- -0.200 RESID 101 (E): 1.477 0.146 -2.544 -1.680 0.531 0.276 RESID 102 (H): 6.317 -0.213 -0.301 -2.041 1.131 1.995 RESID 103 (W): 1.900 -0.794 -2.149 -1.695 -3.434 -0.213 RESID 104 (V): -4.393 0.126 -0.636 -2.260 -0.591 0.450 RESID 105 (Y): -1.177 -0.341 -1.635 -1.037 -1.014 -0.002 RESID 106 (S): 3.869 -0.400 -2.600 -0.080 -4.537 0.007 RESID 107 (I): 1.039 0.060 -2.111 -2.158 -1.550 -0.110 RESID 108 (T): 5.451 -0.489 -2.372 -2.057 -2.845 0.599 RESID 109 (P): ----- -0.303 -3.896 -2.555 -3.410 ----- RESID 110 (D): 5.941 0.101 -2.501 -3.372 -4.613 0.646 RESID 111 (S): -2.220 -0.125 -1.675 -1.364 -2.736 -0.329 RESID 112 (S): 1.645 0.170 -3.408 -3.313 -2.554 0.346 RESID 113 (W): -3.066 -0.306 -2.384 -1.577 -2.760 -0.384 RESID 114 (K): -1.919 -0.121 -2.760 -1.927 -2.476 -0.317 RESID 115 (T): 0.675 0.209 -2.719 -3.009 -2.504 0.199 RESID 116 (I): 2.504 -0.100 -3.980 -2.490 -1.569 0.578 RESID 117 (E): -2.694 -0.120 -2.477 -3.879 -1.567 -0.059 RESID 118 (I): 3.994 -0.225 -2.116 -2.657 -3.521 0.369 RESID 119 (P): ----- -0.332 -0.667 -3.436 -2.228 ----- RESID 120 (F): 8.738 0.689 -1.245 -1.784 -1.668 0.264 RESID 121 (S): -3.578 0.001 -1.889 -2.503 -3.134 0.055 RESID 122 (S): 0.755 0.172 -1.885 -0.803 -1.956 0.595 RESID 123 (F): -1.422 -0.347 -2.871 -1.599 -1.703 0.108 RESID 124 (R): -2.579 0.193 -3.039 -4.092 -2.464 -0.273 RESID 125 (R): 3.788 -1.852 -1.959 -0.235 -4.345 -0.093 RESID 126 (R): 0.206 -0.764 -0.717 0.452 -2.747 -0.756 RESID 127 (L): 3.822 -0.446 -0.348 -2.074 -1.750 0.187 RESID 128 (D): -2.577 -0.157 -3.830 -2.794 -4.838 0.713 RESID 129 (Y): -3.847 -0.484 -4.266 -1.827 0.167 -1.225 RESID 130 (Q): -3.746 -0.596 -3.144 -4.159 1.011 -1.833 RESID 132 (P): ----- -0.116 -1.874 -2.479 -3.022 ----- RESID 133 (G): -2.607 ----- -3.051 -2.094 ----- -0.427 RESID 134 (Q): -4.328 -0.079 -2.809 -1.183 -3.993 -0.237 RESID 135 (D): -5.785 -0.205 -0.937 -3.901 -4.753 0.302 RESID 136 (M): -12.038 -0.993 -1.859 0.056 -3.111 -1.162 RESID 137 (S): 3.558 -0.197 -1.350 -1.596 -1.464 0.133 RESID 138 (G): 4.275 ----- -3.573 -1.928 ----- 2.045 RESID 139 (T): -4.294 -0.299 -5.819 -4.326 -2.514 0.731 RESID 140 (L): 3.293 -0.654 -3.103 -2.869 -5.455 -0.463 RESID 141 (D): 6.309 -0.286 -4.220 -1.387 -3.714 0.075 RESID 142 (L): 0.019 -0.303 -4.652 -2.348 -1.920 -0.879 RESID 143 (D): -4.744 0.321 -2.442 -5.073 -3.376 0.041 RESID 144 (N): 3.522 0.203 -2.305 -3.597 -1.673 0.247 RESID 145 (I): 2.579 -0.688 -2.311 -1.260 -6.342 1.038 RESID 146 (D): 0.382 -0.255 -2.638 -2.326 -0.254 0.147 RESID 147 (S): -2.282 -0.111 -2.848 -3.108 -3.823 -0.016 RESID 148 (I): -5.492 0.117 -2.217 -3.178 -3.336 -0.239 RESID 149 (H): -3.685 0.863 -0.247 -2.497 -0.730 -0.216 RESID 150 (F): -4.618 -0.037 -2.479 1.129 -1.646 -0.620 RESID 151 (M): 0.552 -0.761 -4.945 -2.200 -3.397 0.218 RESID 152 (Y): -1.873 1.216 -2.205 -2.261 -0.409 -2.269 RESID 153 (A): -4.962 -0.249 -1.787 -2.940 0.042 1.369 RESID 154 (N): -0.852 0.147 -0.242 -2.693 -4.381 0.077 RESID 155 (N): 0.351 -0.331 -2.203 -2.973 -3.811 -0.319 RESID 156 (K): -0.653 -0.145 -2.094 -1.586 -4.891 -0.117 RESID 157 (S): 1.939 0.454 -4.687 -3.450 -1.063 -0.135 RESID 158 (G): -0.088 ----- -2.592 -1.442 ----- -0.992 RESID 159 (K): -3.508 0.056 -2.551 -2.500 -1.702 -0.527 RESID 160 (F): 1.387 0.085 -4.403 -3.305 -3.964 -0.204 RESID 161 (V): 4.994 -0.066 -3.735 -3.221 -2.662 0.056 RESID 162 (V): -0.560 0.154 -3.281 -4.517 -2.923 -0.675 RESID 163 (D): -5.538 -0.058 -2.626 -3.665 -2.413 -0.140 RESID 164 (N): 0.972 0.084 -4.287 -2.233 -1.859 0.733 RESID 165 (I): -2.208 0.778 -2.236 -3.759 -2.509 0.424 RESID 166 (K): 2.552 -0.137 -4.574 -2.079 -1.986 0.632 RESID 167 (L): -0.370 -0.242 -2.349 -3.388 -2.889 -0.218 RESID 168 (I): -3.499 -0.120 -2.323 -1.872 -2.172 -0.519 RESID 169 (G): -1.308 ----- -3.753 -1.408 ----- -0.184 RESID 170 (A): 1.240 -0.492 -0.417 -3.663 -3.457 -0.281 RESID 171 (L): -2.220 -0.393 -1.936 -2.518 -2.961 -0.414 DATA CS_STAT_INFO N RMS: 3.533 ppm Count: 160 Average Difference: 0.125 +/- 3.542 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 184 Average Difference: 0.130 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 2.964 ppm Count: 166 Average Difference: 2.744 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 2.842 ppm Count: 166 Average Difference: 2.593 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 3.054 ppm Count: 146 Average Difference: 2.672 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 160 Average Difference: 0.036 +/- 0.622 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 126.152 -7.241 RESID 2 (A): HA 4.038 4.038 4.609 -0.571 RESID 2 (A): C 173.886 173.886 175.864 -1.978 RESID 2 (A): CA 48.021 48.021 51.895 -3.874 RESID 2 (A): CB 19.688 19.688 20.455 -0.767 RESID 2 (A): H 9.493 9.493 8.229 1.264 RESID 5 (V): N 119.415 119.415 116.308 3.107 RESID 5 (V): HA 4.069 4.069 4.436 -0.367 RESID 5 (V): C 173.798 173.798 175.734 -1.936 RESID 5 (V): CA 59.682 59.682 59.902 -0.220 RESID 5 (V): CB 29.997 29.997 33.321 -3.324 RESID 5 (V): H 7.656 7.656 7.645 0.011 RESID 6 (G): N 112.487 112.487 110.239 2.248 RESID 6 (G): C 170.516 170.516 174.219 -3.703 RESID 6 (G): CA 43.067 43.067 45.074 -2.007 RESID 6 (G): H 8.680 8.680 8.581 0.099 RESID 7 (E): N 117.326 117.326 121.210 -3.884 RESID 7 (E): HA 5.244 5.244 4.340 0.904 RESID 7 (E): C 172.529 172.529 175.825 -3.296 RESID 7 (E): CA 52.023 52.023 56.641 -4.618 RESID 7 (E): CB 31.125 31.125 30.695 0.430 RESID 7 (E): H 7.947 7.947 7.972 -0.025 RESID 8 (K): N 122.590 122.590 125.620 -3.030 RESID 8 (K): HA 4.168 4.168 4.669 -0.501 RESID 8 (K): C 171.730 171.730 175.005 -3.275 RESID 8 (K): CA 52.385 52.385 54.868 -2.483 RESID 8 (K): CB 32.800 32.800 35.254 -2.454 RESID 8 (K): H 8.231 8.231 8.880 -0.649 RESID 9 (M): N 128.561 128.561 123.473 5.088 RESID 9 (M): HA 4.307 4.307 4.655 -0.348 RESID 9 (M): C 172.803 172.803 175.295 -2.492 RESID 9 (M): CA 52.889 52.889 57.074 -4.185 RESID 9 (M): CB 27.937 27.937 33.055 -5.118 RESID 9 (M): H 8.911 8.911 8.819 0.092 RESID 10 (L): N 129.819 129.819 120.897 8.922 RESID 10 (L): HA 4.529 4.529 4.604 -0.075 RESID 10 (L): C 174.825 174.825 177.451 -2.626 RESID 10 (L): CA 53.397 53.397 56.025 -2.628 RESID 10 (L): CB 40.054 40.054 42.811 -2.757 RESID 10 (L): H 9.648 9.648 8.908 0.740 RESID 11 (D): N 115.392 115.392 116.127 -0.735 RESID 11 (D): HA 4.544 4.544 4.658 -0.114 RESID 11 (D): C 170.600 170.600 174.099 -3.499 RESID 11 (D): CA 53.030 53.030 53.556 -0.526 RESID 11 (D): CB 39.845 39.845 43.346 -3.501 RESID 11 (D): H 7.998 7.998 7.587 0.411 RESID 12 (D): N 124.013 124.013 119.179 4.834 RESID 12 (D): HA 4.660 4.660 4.605 0.055 RESID 12 (D): C 174.882 174.882 176.232 -1.350 RESID 12 (D): CA 50.115 50.115 52.809 -2.694 RESID 12 (D): CB 37.821 37.821 41.261 -3.440 RESID 12 (D): H 7.883 7.883 8.487 -0.604 RESID 13 (F): N 117.201 117.201 114.910 2.291 RESID 13 (F): HA 4.053 4.053 4.249 -0.196 RESID 13 (F): C 171.859 171.859 176.236 -4.377 RESID 13 (F): CA 58.666 58.666 59.082 -0.416 RESID 13 (F): CB 31.854 31.854 37.005 -5.151 RESID 13 (F): H 9.163 9.163 7.068 2.095 RESID 14 (E): N 112.860 112.860 118.866 -6.006 RESID 14 (E): HA 4.851 4.851 4.621 0.230 RESID 14 (E): C 175.090 175.090 177.606 -2.516 RESID 14 (E): CA 51.695 51.695 56.536 -4.841 RESID 14 (E): CB 24.660 24.660 28.354 -3.694 RESID 14 (E): H 7.999 7.999 8.602 -0.603 RESID 15 (G): N 110.114 110.114 107.485 2.629 RESID 15 (G): C 171.456 171.456 173.125 -1.669 RESID 15 (G): CA 41.552 41.552 44.687 -3.135 RESID 15 (G): H 7.933 7.933 7.529 0.404 RESID 16 (V): N 121.850 121.850 120.141 1.709 RESID 16 (V): HA 4.038 4.038 4.104 -0.066 RESID 16 (V): C 172.975 172.975 176.702 -3.727 RESID 16 (V): CA 59.093 59.093 62.916 -3.823 RESID 16 (V): CB 29.945 29.945 32.484 -2.539 RESID 16 (V): H 8.122 8.122 8.133 -0.011 RESID 17 (L): N 124.314 124.314 129.037 -4.723 RESID 17 (L): HA 4.663 4.663 4.471 0.192 RESID 17 (L): C 174.567 174.567 176.817 -2.250 RESID 17 (L): CA 52.524 52.524 56.109 -3.586 RESID 17 (L): CB 38.660 38.660 42.443 -3.783 RESID 17 (L): H 8.406 8.406 8.457 -0.051 RESID 18 (N): N 127.412 127.412 122.376 5.036 RESID 18 (N): HA 4.871 4.871 4.807 0.064 RESID 18 (N): C 171.344 171.344 174.968 -3.624 RESID 18 (N): CA 50.842 50.842 52.524 -1.682 RESID 18 (N): CB 36.763 36.763 39.326 -2.563 RESID 18 (N): H 9.816 9.816 9.007 0.809 RESID 19 (W): N 119.781 119.781 120.852 -1.071 RESID 19 (W): HA 4.839 4.839 5.238 -0.399 RESID 19 (W): C 174.849 174.849 177.181 -2.332 RESID 19 (W): CA 55.103 55.103 56.103 -1.000 RESID 19 (W): CB 27.089 27.089 30.871 -3.782 RESID 19 (W): H 6.885 6.885 7.732 -0.847 RESID 20 (G): N 113.314 113.314 110.932 2.382 RESID 20 (G): C 171.151 171.151 173.955 -2.804 RESID 20 (G): CA 40.888 40.888 44.483 -3.595 RESID 20 (G): H 9.462 9.462 9.165 0.297 RESID 21 (S): N 115.038 115.038 121.364 -6.326 RESID 21 (S): HA 5.475 5.475 4.922 0.553 RESID 21 (S): C 170.160 170.160 174.073 -3.913 RESID 21 (S): CA 55.822 55.822 59.039 -3.217 RESID 21 (S): CB 63.809 63.809 64.248 -0.439 RESID 21 (S): H 8.859 8.859 8.339 0.520 RESID 22 (Y): N 118.021 118.021 119.607 -1.586 RESID 22 (Y): HA 5.101 5.101 4.943 0.158 RESID 22 (Y): C 170.458 170.458 173.467 -3.009 RESID 22 (Y): CA 53.421 53.421 56.629 -3.208 RESID 22 (Y): CB 37.562 37.562 40.240 -2.678 RESID 22 (Y): H 8.649 8.649 8.435 0.214 RESID 23 (S): N 109.482 109.482 115.008 -5.526 RESID 23 (S): HA 4.678 4.678 5.234 -0.556 RESID 23 (S): C 169.706 169.706 173.557 -3.851 RESID 23 (S): CA 55.522 55.522 56.798 -1.276 RESID 23 (S): CB 62.032 62.032 66.288 -4.256 RESID 23 (S): H 8.313 8.313 8.304 0.009 RESID 24 (G): N 103.259 103.259 107.688 -4.429 RESID 24 (G): C 170.001 170.001 174.764 -4.763 RESID 24 (G): CA 42.577 42.577 44.380 -1.803 RESID 24 (G): H 7.126 7.126 7.833 -0.707 RESID 25 (E): N 116.189 116.189 119.314 -3.125 RESID 25 (E): HA 3.900 3.900 4.362 -0.462 RESID 25 (E): C 173.537 173.537 178.163 -4.626 RESID 25 (E): CA 53.365 53.365 57.650 -4.285 RESID 25 (E): CB 24.862 24.862 30.029 -5.167 RESID 25 (E): H 8.893 8.893 8.647 0.246 RESID 26 (G): N 106.643 106.643 107.292 -0.649 RESID 26 (G): C 171.415 171.415 173.622 -2.207 RESID 26 (G): CA 42.936 42.936 44.781 -1.845 RESID 26 (G): H 8.354 8.354 8.375 -0.021 RESID 27 (A): N 123.381 123.381 123.888 -0.507 RESID 27 (A): HA 4.460 4.460 4.624 -0.164 RESID 27 (A): C 174.027 174.027 176.884 -2.857 RESID 27 (A): CA 49.327 49.327 51.398 -2.071 RESID 27 (A): CB 17.239 17.239 20.041 -2.802 RESID 27 (A): H 6.985 6.985 7.733 -0.748 RESID 28 (K): N 117.403 117.403 121.066 -3.663 RESID 28 (K): HA 4.670 4.670 4.943 -0.273 RESID 28 (K): C 171.111 171.111 175.022 -3.911 RESID 28 (K): CA 52.179 52.179 53.923 -1.744 RESID 28 (K): CB 34.430 34.430 36.317 -1.887 RESID 28 (K): H 8.514 8.514 8.662 -0.148 RESID 29 (V): N 117.856 117.856 121.586 -3.730 RESID 29 (V): HA 5.059 5.059 4.854 0.205 RESID 29 (V): C 169.490 169.490 174.558 -5.068 RESID 29 (V): CA 56.865 56.865 59.390 -2.525 RESID 29 (V): CB 31.220 31.220 35.569 -4.349 RESID 29 (V): H 8.222 8.222 8.337 -0.115 RESID 30 (S): N 120.606 120.606 121.202 -0.596 RESID 30 (S): HA 4.782 4.782 4.753 0.029 RESID 30 (S): C 170.056 170.056 172.020 -1.964 RESID 30 (S): CA 54.210 54.210 57.967 -3.757 RESID 30 (S): CB 62.973 62.973 66.010 -3.038 RESID 30 (S): H 8.616 8.616 8.314 0.302 RESID 31 (T): N 112.519 112.519 120.658 -8.139 RESID 31 (T): HA 5.458 5.458 5.171 0.287 RESID 31 (T): C 171.658 171.658 173.308 -1.650 RESID 31 (T): CA 55.997 55.997 60.563 -4.566 RESID 31 (T): CB 69.505 69.505 71.052 -1.547 RESID 31 (T): H 8.289 8.289 8.288 0.001 RESID 32 (K): N 119.281 119.281 124.246 -4.965 RESID 32 (K): HA 4.516 4.516 4.644 -0.128 RESID 32 (K): C 171.474 171.474 174.398 -2.924 RESID 32 (K): CA 52.702 52.702 54.518 -1.816 RESID 32 (K): CB 33.801 33.801 34.479 -0.678 RESID 32 (K): H 8.338 8.338 9.003 -0.665 RESID 33 (I): N 124.191 124.191 122.398 1.793 RESID 33 (I): HA 4.784 4.784 4.660 0.124 RESID 33 (I): C 173.484 173.484 176.391 -2.907 RESID 33 (I): CA 57.117 57.117 60.306 -3.189 RESID 33 (I): CB 33.215 33.215 37.500 -4.285 RESID 33 (I): H 8.600 8.600 8.490 0.110 RESID 34 (V): N 121.673 121.673 122.391 -0.718 RESID 34 (V): HA 4.634 4.634 4.673 -0.039 RESID 34 (V): C 172.431 172.431 174.910 -2.479 RESID 34 (V): CA 56.386 56.386 59.377 -2.991 RESID 34 (V): CB 33.771 33.771 34.807 -1.036 RESID 34 (V): H 8.290 8.290 8.693 -0.403 RESID 35 (S): N 115.567 115.567 117.798 -2.231 RESID 35 (S): HA 4.383 4.383 4.429 -0.046 RESID 35 (S): C 171.802 171.802 175.422 -3.620 RESID 35 (S): CA 58.272 58.272 59.554 -1.282 RESID 35 (S): CB 60.316 60.316 63.182 -2.866 RESID 35 (S): H 8.211 8.211 8.485 -0.274 RESID 36 (G): N 113.901 113.901 113.152 0.749 RESID 36 (G): C 170.141 170.141 173.762 -3.621 RESID 36 (G): CA 40.427 40.427 44.503 -4.076 RESID 36 (G): H 9.139 9.139 8.076 1.063 RESID 37 (K): N 129.295 129.295 118.648 10.647 RESID 37 (K): HA 3.157 3.157 3.708 -0.551 RESID 37 (K): C 174.767 174.767 176.482 -1.715 RESID 37 (K): CA 55.258 55.258 56.920 -1.662 RESID 37 (K): CB 29.133 29.133 32.283 -3.150 RESID 37 (K): H 8.397 8.397 7.894 0.503 RESID 38 (T): N 109.702 109.702 111.792 -2.090 RESID 38 (T): HA 4.187 4.187 4.392 -0.205 RESID 38 (T): C 171.554 171.554 173.530 -1.976 RESID 38 (T): CA 56.978 56.978 61.975 -4.997 RESID 38 (T): CB 67.587 67.587 70.542 -2.955 RESID 38 (T): H 7.329 7.329 8.011 -0.682 RESID 39 (G): C 172.157 172.157 173.528 -1.371 RESID 39 (G): CA 43.730 43.730 45.308 -1.578 RESID 40 (N): N 129.447 129.447 122.518 6.929 RESID 40 (N): HA 5.328 5.328 5.173 0.155 RESID 40 (N): C 173.472 173.472 174.855 -1.383 RESID 40 (N): CA 50.075 50.075 52.156 -2.081 RESID 40 (N): CB 37.921 37.921 41.926 -4.005 RESID 40 (N): H 10.806 10.806 9.017 1.789 RESID 41 (G): N 111.071 111.071 106.195 4.876 RESID 41 (G): C 166.402 166.402 172.151 -5.749 RESID 41 (G): CA 41.543 41.543 44.455 -2.912 RESID 41 (G): H 9.527 9.527 8.874 0.653 RESID 42 (M): N 118.852 118.852 115.587 3.265 RESID 42 (M): HA 4.664 4.664 5.169 -0.505 RESID 42 (M): C 170.893 170.893 173.692 -2.799 RESID 42 (M): CA 51.269 51.269 53.972 -2.703 RESID 42 (M): CB 33.077 33.077 36.627 -3.550 RESID 42 (M): H 7.365 7.365 7.406 -0.041 RESID 43 (E): N 128.010 128.010 121.956 6.054 RESID 43 (E): HA 4.660 4.660 5.141 -0.481 RESID 43 (E): C 172.450 172.450 174.098 -1.648 RESID 43 (E): CA 51.351 51.351 54.097 -2.746 RESID 43 (E): CB 30.098 30.098 33.557 -3.459 RESID 43 (E): H 9.209 9.209 8.948 0.261 RESID 44 (V): N 131.323 131.323 125.675 5.648 RESID 44 (V): HA 4.158 4.158 4.744 -0.586 RESID 44 (V): C 171.459 171.459 172.912 -1.453 RESID 44 (V): CA 58.082 58.082 59.547 -1.465 RESID 44 (V): CB 28.634 28.634 34.863 -6.229 RESID 44 (V): H 8.875 8.875 8.669 0.206 RESID 45 (S): N 120.580 120.580 122.793 -2.213 RESID 45 (S): HA 4.765 4.765 5.026 -0.261 RESID 45 (S): C 170.275 170.275 172.210 -1.935 RESID 45 (S): CA 53.422 53.422 56.846 -3.424 RESID 45 (S): CB 61.255 61.255 66.044 -4.789 RESID 45 (S): H 8.367 8.367 8.483 -0.116 RESID 46 (Y): N 123.307 123.307 120.535 2.772 RESID 46 (Y): HA 5.102 5.102 4.938 0.164 RESID 46 (Y): C 171.426 171.426 175.228 -3.802 RESID 46 (Y): CA 52.054 52.054 56.304 -4.250 RESID 46 (Y): CB 37.217 37.217 42.285 -5.068 RESID 46 (Y): H 8.334 8.334 9.051 -0.717 RESID 47 (T): N 118.464 118.464 119.799 -1.335 RESID 47 (T): HA 4.588 4.588 4.670 -0.082 RESID 47 (T): C 171.383 171.383 174.370 -2.987 RESID 47 (T): CA 57.858 57.858 61.525 -3.667 RESID 47 (T): CB 68.591 68.591 69.584 -0.993 RESID 47 (T): H 8.787 8.787 8.597 0.190 RESID 48 (G): N 112.382 112.382 113.137 -0.755 RESID 48 (G): C 170.390 170.390 173.080 -2.690 RESID 48 (G): CA 42.053 42.053 44.186 -2.133 RESID 48 (G): H 7.539 7.539 7.991 -0.452 RESID 49 (T): N 106.661 106.661 110.281 -3.620 RESID 49 (T): HA 4.706 4.706 4.737 -0.031 RESID 49 (T): C 172.345 172.345 175.572 -3.227 RESID 49 (T): CA 57.111 57.111 60.355 -3.244 RESID 49 (T): CB 69.501 69.501 71.388 -1.887 RESID 49 (T): H 7.897 7.897 7.983 -0.086 RESID 50 (T): N 118.387 118.387 113.458 4.929 RESID 50 (T): HA 3.909 3.909 4.157 -0.248 RESID 50 (T): C 172.491 172.491 175.509 -3.018 RESID 50 (T): CA 64.451 64.451 65.132 -0.681 RESID 50 (T): CB 66.225 66.225 68.455 -2.230 RESID 50 (T): H 8.739 8.739 8.555 0.184 RESID 51 (D): N 117.881 117.881 120.960 -3.079 RESID 51 (D): HA 4.800 4.800 4.715 0.085 RESID 51 (D): C 172.713 172.713 176.936 -4.223 RESID 51 (D): CA 52.027 52.027 54.495 -2.468 RESID 51 (D): CB 38.434 38.434 41.024 -2.590 RESID 51 (D): H 8.562 8.562 8.429 0.133 RESID 52 (G): N 107.214 107.214 108.103 -0.889 RESID 52 (G): C 169.555 169.555 172.221 -2.666 RESID 52 (G): CA 42.765 42.765 44.977 -2.212 RESID 52 (G): H 7.486 7.486 7.737 -0.251 RESID 53 (Y): N 112.696 112.696 113.058 -0.362 RESID 53 (Y): HA 3.384 3.384 3.505 -0.121 RESID 53 (Y): C 168.920 168.920 172.892 -3.972 RESID 53 (Y): CA 51.826 51.826 55.167 -3.341 RESID 53 (Y): CB 38.843 38.843 40.239 -1.396 RESID 53 (Y): H 6.745 6.745 7.641 -0.896 RESID 54 (W): N 112.565 112.565 117.184 -4.619 RESID 54 (W): HA 5.176 5.176 5.541 -0.365 RESID 54 (W): C 170.886 170.886 174.529 -3.643 RESID 54 (W): CA 52.083 52.083 56.155 -4.072 RESID 54 (W): CB 29.623 29.623 32.739 -3.116 RESID 54 (W): H 6.210 6.210 7.812 -1.602 RESID 55 (G): N 108.401 108.401 106.230 2.171 RESID 55 (G): C 167.661 167.661 172.434 -4.773 RESID 55 (G): CA 43.201 43.201 46.065 -2.864 RESID 55 (G): H 8.512 8.512 8.729 -0.217 RESID 56 (T): N 113.411 113.411 114.216 -0.805 RESID 56 (T): HA 5.692 5.692 4.868 0.824 RESID 56 (T): C 170.091 170.091 172.626 -2.535 RESID 56 (T): CA 56.843 56.843 61.181 -4.338 RESID 56 (T): CB 68.755 68.755 71.527 -2.772 RESID 56 (T): H 9.346 9.346 9.012 0.334 RESID 57 (V): N 123.444 123.444 124.811 -1.367 RESID 57 (V): HA 5.286 5.286 4.625 0.661 RESID 57 (V): C 168.948 168.948 173.992 -5.044 RESID 57 (V): CA 55.687 55.687 60.901 -5.214 RESID 57 (V): CB 33.066 33.066 35.699 -2.633 RESID 57 (V): H 8.773 8.773 8.495 0.278 RESID 58 (Y): N 130.962 130.962 126.290 4.672 RESID 58 (Y): HA 4.399 4.399 4.463 -0.063 RESID 58 (Y): C 171.811 171.811 173.356 -1.545 RESID 58 (Y): CA 50.946 50.946 55.772 -4.826 RESID 58 (Y): CB 34.494 34.494 41.686 -7.192 RESID 58 (Y): H 8.446 8.446 9.002 -0.556 RESID 59 (S): N 122.943 122.943 121.416 1.527 RESID 59 (S): HA 4.106 4.106 4.492 -0.386 RESID 59 (S): C 170.628 170.628 173.778 -3.150 RESID 59 (S): CA 55.201 55.201 56.571 -1.370 RESID 59 (S): CB 59.629 59.629 63.511 -3.882 RESID 59 (S): H 8.134 8.134 8.055 0.079 RESID 60 (L): N 127.052 127.052 130.250 -3.198 RESID 60 (L): HA 3.962 3.962 4.805 -0.843 RESID 60 (L): C 174.212 174.212 176.256 -2.044 RESID 60 (L): CA 49.918 49.918 53.127 -3.209 RESID 60 (L): CB 39.095 39.095 41.994 -2.899 RESID 60 (L): H 7.663 7.663 7.958 -0.295 RESID 61 (P): HA 4.356 4.356 4.316 0.040 RESID 61 (P): C 173.235 173.235 176.403 -3.168 RESID 61 (P): CA 61.138 61.138 64.183 -3.045 RESID 61 (P): CB 29.071 29.071 32.012 -2.941 RESID 62 (D): N 115.716 115.716 115.974 -0.258 RESID 62 (D): HA 4.601 4.601 4.616 -0.015 RESID 62 (D): C 172.630 172.630 175.667 -3.037 RESID 62 (D): CA 50.488 50.488 53.203 -2.715 RESID 62 (D): CB 39.854 39.854 39.900 -0.046 RESID 62 (D): H 6.803 6.803 8.108 -1.305 RESID 63 (G): N 112.661 112.661 109.428 3.233 RESID 63 (G): C 170.109 170.109 172.480 -2.371 RESID 63 (G): CA 42.805 42.805 44.898 -2.092 RESID 63 (G): H 8.317 8.317 8.726 -0.409 RESID 64 (D): N 114.863 114.863 118.896 -4.033 RESID 64 (D): HA 5.097 5.097 5.216 -0.119 RESID 64 (D): C 174.212 174.212 175.358 -1.146 RESID 64 (D): CA 49.918 49.918 51.444 -1.526 RESID 64 (D): CB 36.885 36.885 42.656 -5.771 RESID 64 (D): H 7.648 7.648 7.860 -0.212 RESID 65 (W): N 130.890 130.890 123.979 6.911 RESID 65 (W): HA 5.181 5.181 4.910 0.271 RESID 65 (W): C 173.655 173.655 176.393 -2.738 RESID 65 (W): CA 51.834 51.834 55.971 -4.137 RESID 65 (W): CB 26.485 26.485 30.159 -3.674 RESID 65 (W): H 9.555 9.555 8.803 0.752 RESID 66 (S): N 113.932 113.932 114.947 -1.015 RESID 66 (S): HA 3.824 3.824 4.263 -0.439 RESID 66 (S): CA 59.471 59.471 60.453 -0.982 RESID 66 (S): CB 60.352 60.352 62.859 -2.507 RESID 66 (S): H 8.376 8.376 8.224 0.152 RESID 67 (K): C 172.533 172.533 177.248 -4.715 RESID 68 (W): N 121.153 121.153 116.494 4.659 RESID 68 (W): HA 4.920 4.920 4.859 0.061 RESID 68 (W): C 171.727 171.727 174.716 -2.989 RESID 68 (W): CA 53.278 53.278 55.730 -2.452 RESID 68 (W): CB 33.263 33.263 31.248 2.015 RESID 68 (W): H 7.864 7.864 7.900 -0.036 RESID 69 (L): C 175.012 175.012 176.482 -1.470 RESID 69 (L): CA 53.408 53.408 54.203 -0.795 RESID 69 (L): CB 43.978 43.978 43.966 0.012 RESID 70 (K): N 117.211 117.211 119.545 -2.334 RESID 70 (K): HA 4.200 4.200 4.582 -0.382 RESID 70 (K): C 169.739 169.739 174.651 -4.912 RESID 70 (K): CA 50.494 50.494 54.174 -3.680 RESID 70 (K): CB 34.661 34.661 36.508 -1.847 RESID 70 (K): H 8.154 8.154 8.869 -0.715 RESID 71 (I): N 118.421 118.421 118.896 -0.475 RESID 71 (I): HA 5.020 5.020 4.677 0.343 RESID 71 (I): C 169.064 169.064 173.868 -4.804 RESID 71 (I): CA 55.070 55.070 58.766 -3.696 RESID 71 (I): CB 39.510 39.510 41.926 -2.416 RESID 71 (I): H 7.637 7.637 7.952 -0.315 RESID 72 (S): N 120.731 120.731 120.035 0.696 RESID 72 (S): HA 5.685 5.685 5.343 0.342 RESID 72 (S): C 170.043 170.043 173.097 -3.054 RESID 72 (S): CA 52.116 52.116 56.631 -4.515 RESID 72 (S): CB 63.663 63.663 64.936 -1.273 RESID 72 (S): H 9.067 9.067 8.921 0.146 RESID 73 (F): N 117.217 117.217 121.540 -4.323 RESID 73 (F): HA 5.145 5.145 5.618 -0.473 RESID 73 (F): C 170.129 170.129 173.260 -3.131 RESID 73 (F): CA 53.597 53.597 55.284 -1.687 RESID 73 (F): CB 38.407 38.407 41.283 -2.877 RESID 73 (F): H 7.912 7.912 8.544 -0.632 RESID 74 (D): N 119.911 119.911 119.591 0.320 RESID 74 (D): HA 5.960 5.960 5.693 0.267 RESID 74 (D): C 173.482 173.482 174.849 -1.367 RESID 74 (D): CA 50.670 50.670 54.053 -3.384 RESID 74 (D): CB 41.225 41.225 45.518 -4.293 RESID 74 (D): H 8.827 8.827 8.872 -0.045 RESID 75 (I): N 121.069 121.069 121.752 -0.683 RESID 75 (I): HA 6.067 6.067 5.333 0.734 RESID 75 (I): C 171.095 171.095 173.234 -2.139 RESID 75 (I): CA 57.461 57.461 59.656 -2.195 RESID 75 (I): CB 41.564 41.564 42.909 -1.345 RESID 75 (I): H 9.550 9.550 9.217 0.333 RESID 76 (K): N 124.463 124.463 127.125 -2.662 RESID 76 (K): HA 4.633 4.633 4.697 -0.064 RESID 76 (K): C 172.004 172.004 174.550 -2.546 RESID 76 (K): CA 53.150 53.150 54.275 -1.125 RESID 76 (K): CB 32.389 32.389 36.152 -3.763 RESID 76 (K): H 8.274 8.274 8.681 -0.407 RESID 77 (S): N 119.033 119.033 121.077 -2.044 RESID 77 (S): HA 4.603 4.603 4.611 -0.008 RESID 77 (S): C 172.505 172.505 175.303 -2.798 RESID 77 (S): CA 54.728 54.728 58.141 -3.413 RESID 77 (S): CB 61.565 61.565 63.656 -2.091 RESID 77 (S): H 9.149 9.149 8.853 0.296 RESID 78 (V): N 119.790 119.790 122.173 -2.383 RESID 78 (V): HA 4.182 4.182 4.337 -0.155 RESID 78 (V): C 172.726 172.726 175.622 -2.896 RESID 78 (V): CA 59.438 59.438 61.297 -1.859 RESID 78 (V): CB 29.979 29.979 32.062 -2.083 RESID 78 (V): H 7.955 7.955 8.544 -0.589 RESID 79 (D): N 119.326 119.326 120.336 -1.010 RESID 79 (D): HA 4.548 4.548 4.571 -0.023 RESID 79 (D): C 174.036 174.036 177.171 -3.135 RESID 79 (D): CA 50.812 50.812 54.980 -4.168 RESID 79 (D): CB 38.852 38.852 41.477 -2.624 RESID 79 (D): H 8.067 8.067 7.600 0.467 RESID 80 (G): N 108.328 108.328 107.026 1.302 RESID 80 (G): C 171.629 171.629 174.629 -3.000 RESID 80 (G): CA 42.838 42.838 45.974 -3.136 RESID 80 (G): H 8.210 8.210 7.790 0.420 RESID 81 (S): N 116.160 116.160 116.363 -0.203 RESID 81 (S): HA 4.377 4.377 4.464 -0.087 RESID 81 (S): C 171.425 171.425 173.351 -1.926 RESID 81 (S): CA 55.327 55.327 57.503 -2.176 RESID 81 (S): CB 61.781 61.781 64.483 -2.702 RESID 81 (S): H 8.026 8.026 7.889 0.137 RESID 82 (A): N 128.179 128.179 124.590 3.589 RESID 82 (A): HA 4.808 4.808 4.871 -0.063 RESID 82 (A): C 173.052 173.052 176.805 -3.753 RESID 82 (A): CA 48.797 48.797 50.189 -1.392 RESID 82 (A): CB 16.231 16.231 18.250 -2.019 RESID 82 (A): H 8.575 8.575 8.526 0.049 RESID 83 (N): N 119.957 119.957 119.937 0.020 RESID 83 (N): HA 4.863 4.863 4.515 0.348 RESID 83 (N): C 170.563 170.563 174.020 -3.457 RESID 83 (N): CA 50.517 50.517 54.248 -3.731 RESID 83 (N): CB 38.523 38.523 39.239 -0.716 RESID 83 (N): H 8.181 8.181 8.150 0.031 RESID 84 (E): N 127.466 127.466 123.568 3.898 RESID 84 (E): HA 4.505 4.505 4.704 -0.199 RESID 84 (E): C 171.338 171.338 176.212 -4.874 RESID 84 (E): CA 54.564 54.564 56.143 -1.579 RESID 84 (E): CB 28.437 28.437 30.489 -2.052 RESID 84 (E): H 8.030 8.030 8.479 -0.449 RESID 85 (I): N 117.650 117.650 119.695 -2.045 RESID 85 (I): HA 4.441 4.441 4.640 -0.199 RESID 85 (I): C 171.646 171.646 173.303 -1.657 RESID 85 (I): CA 57.923 57.923 58.725 -0.802 RESID 85 (I): CB 40.072 40.072 42.319 -2.248 RESID 85 (I): H 8.785 8.785 8.761 0.024 RESID 86 (R): N 116.240 116.240 121.382 -5.142 RESID 86 (R): HA 5.223 5.223 5.006 0.217 RESID 86 (R): C 171.571 171.571 175.010 -3.439 RESID 86 (R): CA 52.830 52.830 53.967 -1.137 RESID 86 (R): CB 31.905 31.905 33.423 -1.518 RESID 86 (R): H 9.004 9.004 8.447 0.557 RESID 87 (F): N 123.240 123.240 126.407 -3.167 RESID 87 (F): HA 5.283 5.283 5.883 -0.600 RESID 87 (F): C 170.766 170.766 175.484 -4.718 RESID 87 (F): CA 53.640 53.640 55.930 -2.290 RESID 87 (F): CB 39.828 39.828 40.700 -0.872 RESID 87 (F): H 9.078 9.078 9.131 -0.053 RESID 88 (M): N 129.716 129.716 121.533 8.183 RESID 88 (M): HA 5.645 5.645 6.092 -0.447 RESID 88 (M): C 170.510 170.510 174.441 -3.931 RESID 88 (M): CA 50.807 50.807 54.424 -3.617 RESID 88 (M): CB 37.032 37.032 37.978 -0.946 RESID 88 (M): H 8.668 8.668 9.598 -0.930 RESID 89 (I): N 124.543 124.543 122.896 1.647 RESID 89 (I): HA 4.319 4.319 5.096 -0.777 RESID 89 (I): C 170.827 170.827 173.960 -3.133 RESID 89 (I): CA 57.785 57.785 60.053 -2.268 RESID 89 (I): CB 38.731 38.731 42.209 -3.478 RESID 89 (I): H 9.092 9.092 9.474 -0.382 RESID 90 (A): N 128.515 128.515 128.978 -0.463 RESID 90 (A): C 175.845 175.845 175.760 0.085 RESID 90 (A): CA 46.613 46.613 49.984 -3.371 RESID 90 (A): CB 18.115 18.115 21.432 -3.317 RESID 90 (A): H 8.586 8.586 8.977 -0.391 RESID 91 (E): N 121.430 121.430 124.705 -3.275 RESID 91 (E): HA 4.498 4.498 4.957 -0.459 RESID 91 (E): C 173.922 173.922 176.953 -3.031 RESID 91 (E): CA 52.879 52.879 54.700 -1.821 RESID 91 (E): CB 29.600 29.600 32.873 -3.273 RESID 91 (E): H 8.567 8.567 8.518 0.049 RESID 92 (K): N 117.547 117.547 120.350 -2.803 RESID 92 (K): HA 4.162 4.162 4.578 -0.416 RESID 92 (K): C 174.625 174.625 176.531 -1.906 RESID 92 (K): CA 54.194 54.194 54.316 -0.122 RESID 92 (K): CB 30.310 30.310 33.096 -2.786 RESID 92 (K): H 7.811 7.811 8.341 -0.530 RESID 93 (S): N 114.967 114.967 115.435 -0.468 RESID 93 (S): HA 3.991 3.991 4.458 -0.467 RESID 93 (S): C 174.908 174.908 175.481 -0.573 RESID 93 (S): CA 53.457 53.457 57.387 -3.930 RESID 93 (S): CB 61.280 61.280 63.772 -2.492 RESID 93 (S): H 8.003 8.003 8.766 -0.763 RESID 94 (I): N 121.963 121.963 122.430 -0.467 RESID 94 (I): HA 4.213 4.213 4.019 0.194 RESID 94 (I): C 173.932 173.932 176.413 -2.481 RESID 94 (I): CA 60.133 60.133 62.547 -2.414 RESID 94 (I): CB 35.695 35.695 37.862 -2.167 RESID 94 (I): H 9.066 9.066 8.588 0.478 RESID 95 (N): N 117.377 117.377 118.738 -1.361 RESID 95 (N): HA 4.888 4.888 4.743 0.145 RESID 95 (N): C 173.552 173.552 176.064 -2.512 RESID 95 (N): CA 48.970 48.970 53.506 -4.536 RESID 95 (N): CB 36.412 36.412 39.090 -2.678 RESID 95 (N): H 8.017 8.017 8.184 -0.167 RESID 96 (G): N 106.661 106.661 109.079 -2.418 RESID 96 (G): C 170.491 170.491 173.791 -3.300 RESID 96 (G): CA 43.048 43.048 45.862 -2.814 RESID 96 (G): H 7.311 7.311 7.794 -0.483 RESID 97 (V): N 119.605 119.605 121.221 -1.616 RESID 97 (V): HA 4.191 4.191 4.225 -0.034 RESID 97 (V): C 173.482 173.482 175.882 -2.400 RESID 97 (V): CA 58.932 58.932 61.438 -2.506 RESID 97 (V): CB 30.676 30.676 33.846 -3.170 RESID 97 (V): H 7.551 7.551 7.191 0.360 RESID 98 (G): N 115.147 115.147 114.401 0.746 RESID 98 (G): C 169.827 169.827 173.603 -3.776 RESID 98 (G): CA 42.612 42.612 44.850 -2.238 RESID 98 (G): H 8.655 8.655 8.386 0.269 RESID 99 (D): N 119.229 119.229 121.319 -2.090 RESID 99 (D): HA 4.465 4.465 4.759 -0.294 RESID 99 (D): C 172.259 172.259 176.668 -4.409 RESID 99 (D): CA 50.287 50.287 54.371 -4.084 RESID 99 (D): CB 38.909 38.909 42.044 -3.135 RESID 99 (D): H 8.530 8.530 8.273 0.257 RESID 100 (G): N 109.038 109.038 107.430 1.608 RESID 100 (G): C 167.303 167.303 173.913 -6.610 RESID 100 (G): CA 39.866 39.866 44.351 -4.485 RESID 100 (G): H 8.065 8.065 8.327 -0.262 RESID 101 (E): N 120.180 120.180 120.501 -0.321 RESID 101 (E): HA 3.977 3.977 4.326 -0.349 RESID 101 (E): C 173.370 173.370 175.976 -2.606 RESID 101 (E): CA 55.141 55.141 56.965 -1.824 RESID 101 (E): CB 30.889 30.889 31.271 -0.382 RESID 101 (E): H 8.192 8.192 8.094 0.098 RESID 102 (H): N 126.644 126.644 119.520 7.124 RESID 102 (H): HA 5.185 5.185 5.272 -0.087 RESID 102 (H): C 174.307 174.307 174.481 -0.174 RESID 102 (H): CA 52.679 52.679 54.149 -1.470 RESID 102 (H): CB 33.514 33.514 31.493 2.021 RESID 102 (H): H 9.908 9.908 8.600 1.308 RESID 103 (W): N 125.439 125.439 123.941 1.498 RESID 103 (W): HA 4.816 4.816 5.444 -0.628 RESID 103 (W): C 173.005 173.005 175.153 -2.148 RESID 103 (W): CA 54.621 54.621 56.475 -1.854 RESID 103 (W): CB 28.956 28.956 32.619 -3.663 RESID 103 (W): H 9.098 9.098 9.182 -0.084 RESID 104 (V): N 113.640 113.640 115.851 -2.211 RESID 104 (V): HA 5.936 5.936 5.764 0.172 RESID 104 (V): C 173.157 173.157 173.591 -0.434 RESID 104 (V): CA 57.046 57.046 59.724 -2.678 RESID 104 (V): CB 35.223 35.223 35.994 -0.771 RESID 104 (V): H 10.072 10.072 9.559 0.513 RESID 105 (Y): N 123.214 123.214 124.189 -0.975 RESID 105 (Y): HA 4.445 4.445 4.796 -0.351 RESID 105 (Y): C 171.718 171.718 173.273 -1.555 RESID 105 (Y): CA 56.486 56.486 56.860 -0.374 RESID 105 (Y): CB 40.749 40.749 41.281 -0.532 RESID 105 (Y): H 9.042 9.042 9.107 -0.065 RESID 106 (S): N 123.621 123.621 122.535 1.086 RESID 106 (S): HA 5.034 5.034 5.248 -0.214 RESID 106 (S): C 170.101 170.101 172.738 -2.637 RESID 106 (S): CA 56.663 56.663 56.684 -0.021 RESID 106 (S): CB 60.890 60.890 64.730 -3.840 RESID 106 (S): H 7.675 7.675 8.228 -0.553 RESID 107 (I): N 119.859 119.859 119.877 -0.018 RESID 107 (I): HA 4.559 4.559 4.466 0.093 RESID 107 (I): C 171.191 171.191 173.023 -1.832 RESID 107 (I): CA 56.820 56.820 59.310 -2.490 RESID 107 (I): CB 39.567 39.567 40.806 -1.240 RESID 107 (I): H 8.755 8.755 8.452 0.303 RESID 108 (T): N 118.462 118.462 111.308 7.154 RESID 108 (T): HA 4.803 4.803 5.193 -0.390 RESID 108 (T): C 170.167 170.167 173.505 -3.338 RESID 108 (T): CA 56.354 56.354 58.074 -1.720 RESID 108 (T): CB 67.243 67.243 69.380 -2.137 RESID 108 (T): H 8.692 8.692 8.139 0.553 RESID 109 (P): HA 4.181 4.181 4.534 -0.353 RESID 109 (P): C 171.335 171.335 175.419 -4.084 RESID 109 (P): CA 59.664 59.664 62.368 -2.704 RESID 109 (P): CB 29.828 29.828 33.067 -3.239 RESID 110 (D): N 123.374 123.374 118.720 4.654 RESID 110 (D): HA 4.971 4.971 4.996 -0.025 RESID 110 (D): C 174.045 174.045 176.931 -2.886 RESID 110 (D): CA 49.837 49.837 53.191 -3.354 RESID 110 (D): CB 40.210 40.210 44.924 -4.714 RESID 110 (D): H 8.965 8.965 8.580 0.385 RESID 111 (S): N 112.070 112.070 115.383 -3.313 RESID 111 (S): HA 4.173 4.173 4.463 -0.290 RESID 111 (S): C 171.582 171.582 174.236 -2.654 RESID 111 (S): CA 58.137 58.137 60.155 -2.018 RESID 111 (S): CB 60.860 60.860 63.588 -2.728 RESID 111 (S): H 8.226 8.226 8.558 -0.332 RESID 112 (S): N 116.702 116.702 113.917 2.785 RESID 112 (S): HA 4.682 4.682 4.487 0.195 RESID 112 (S): C 170.184 170.184 173.792 -3.608 RESID 112 (S): CA 53.779 53.779 55.944 -2.165 RESID 112 (S): CB 62.682 62.682 64.170 -1.488 RESID 112 (S): H 7.869 7.869 7.500 0.369 RESID 113 (W): N 120.476 120.476 124.876 -4.400 RESID 113 (W): HA 4.355 4.355 4.651 -0.296 RESID 113 (W): C 174.499 174.499 176.554 -2.055 RESID 113 (W): CA 56.619 56.619 57.963 -1.344 RESID 113 (W): CB 27.001 27.001 29.732 -2.731 RESID 113 (W): H 8.260 8.260 8.726 -0.466 RESID 114 (K): N 123.347 123.347 124.058 -0.711 RESID 114 (K): HA 4.682 4.682 4.883 -0.201 RESID 114 (K): C 172.549 172.549 175.940 -3.391 RESID 114 (K): CA 52.647 52.647 54.341 -1.694 RESID 114 (K): CB 33.929 33.929 36.588 -2.659 RESID 114 (K): H 8.603 8.603 8.940 -0.337 RESID 115 (T): N 120.692 120.692 118.727 1.965 RESID 115 (T): HA 5.022 5.022 4.856 0.166 RESID 115 (T): C 171.606 171.606 174.424 -2.818 RESID 115 (T): CA 59.400 59.400 62.660 -3.260 RESID 115 (T): CB 66.700 66.700 69.480 -2.780 RESID 115 (T): H 8.618 8.618 8.572 0.046 RESID 116 (I): N 132.182 132.182 129.155 3.027 RESID 116 (I): HA 3.942 3.942 4.167 -0.225 RESID 116 (I): C 170.665 170.665 174.449 -3.784 RESID 116 (I): CA 56.163 56.163 58.759 -2.596 RESID 116 (I): CB 33.970 33.970 35.645 -1.675 RESID 116 (I): H 9.357 9.357 8.917 0.440 RESID 117 (E): N 124.224 124.224 126.507 -2.283 RESID 117 (E): HA 4.668 4.668 4.952 -0.284 RESID 117 (E): C 173.180 173.180 175.514 -2.334 RESID 117 (E): CA 51.479 51.479 54.888 -3.409 RESID 117 (E): CB 29.301 29.301 30.792 -1.491 RESID 117 (E): H 7.986 7.986 8.051 -0.065 RESID 118 (I): N 125.305 125.305 123.477 1.828 RESID 118 (I): HA 4.207 4.207 4.531 -0.324 RESID 118 (I): C 171.539 171.539 173.710 -2.171 RESID 118 (I): CA 55.340 55.340 58.016 -2.676 RESID 118 (I): CB 37.096 37.096 41.450 -4.354 RESID 118 (I): H 9.208 9.208 8.397 0.811 RESID 119 (P): HA 4.185 4.185 4.523 -0.338 RESID 119 (P): C 176.546 176.546 177.336 -0.790 RESID 119 (P): CA 59.165 59.165 62.866 -3.701 RESID 119 (P): CB 28.703 28.703 31.596 -2.893 RESID 120 (F): N 124.941 124.941 115.269 9.672 RESID 120 (F): HA 4.835 4.835 4.140 0.695 RESID 120 (F): C 175.393 175.393 176.823 -1.430 RESID 120 (F): CA 58.828 58.828 59.757 -0.929 RESID 120 (F): CB 34.994 34.994 36.203 -1.209 RESID 120 (F): H 8.057 8.057 8.040 0.017 RESID 121 (S): N 110.582 110.582 115.375 -4.793 RESID 121 (S): HA 4.428 4.428 4.321 0.107 RESID 121 (S): C 173.065 173.065 174.877 -1.812 RESID 121 (S): CA 57.242 57.242 60.212 -2.970 RESID 121 (S): CB 60.389 60.389 63.160 -2.771 RESID 121 (S): H 8.238 8.238 7.816 0.422 RESID 122 (S): N 117.167 117.167 115.607 1.560 RESID 122 (S): HA 4.720 4.720 4.325 0.395 RESID 122 (S): C 172.145 172.145 174.078 -1.933 RESID 122 (S): CA 57.380 57.380 58.739 -1.359 RESID 122 (S): CB 61.330 61.330 62.843 -1.513 RESID 122 (S): H 8.407 8.407 7.871 0.536 RESID 123 (F): N 119.784 119.784 120.599 -0.815 RESID 123 (F): HA 4.438 4.438 5.016 -0.578 RESID 123 (F): C 173.487 173.487 176.152 -2.665 RESID 123 (F): CA 58.515 58.515 59.369 -0.854 RESID 123 (F): CB 38.214 38.214 40.208 -1.994 RESID 123 (F): H 7.663 7.663 7.657 0.006 RESID 124 (R): N 120.152 120.152 119.097 1.055 RESID 124 (R): HA 5.152 5.152 4.848 0.304 RESID 124 (R): C 172.303 172.303 174.606 -2.303 RESID 124 (R): CA 50.922 50.922 53.992 -3.070 RESID 124 (R): CB 30.461 30.461 34.334 -3.873 RESID 124 (R): H 9.095 9.095 9.341 -0.246 RESID 125 (R): N 126.671 126.671 122.743 3.928 RESID 125 (R): HA 2.688 2.688 4.923 -2.235 RESID 125 (R): C 174.177 174.177 175.533 -1.356 RESID 125 (R): CA 54.626 54.626 53.984 0.642 RESID 125 (R): CB 27.081 27.081 31.133 -4.052 RESID 125 (R): H 8.485 8.485 8.070 0.415 RESID 126 (R): N 126.533 126.533 122.122 4.411 RESID 126 (R): HA 3.742 3.742 4.699 -0.957 RESID 126 (R): C 173.837 173.837 175.100 -1.263 RESID 126 (R): CA 55.420 55.420 54.837 0.582 RESID 126 (R): CB 29.413 29.413 31.618 -2.205 RESID 126 (R): H 7.756 7.756 8.253 -0.497 RESID 127 (L): N 124.291 124.291 119.698 4.593 RESID 127 (L): HA 4.411 4.411 4.507 -0.096 RESID 127 (L): C 175.632 175.632 176.376 -0.744 RESID 127 (L): CA 52.824 52.824 54.962 -2.139 RESID 127 (L): CB 40.994 40.994 42.600 -1.607 RESID 127 (L): H 8.746 8.746 8.778 -0.032 RESID 128 (D): N 116.139 116.139 116.929 -0.790 RESID 128 (D): HA 4.346 4.346 4.687 -0.341 RESID 128 (D): C 172.299 172.299 176.602 -4.303 RESID 128 (D): CA 52.295 52.295 54.167 -1.872 RESID 128 (D): CB 36.198 36.198 42.009 -5.811 RESID 128 (D): H 8.923 8.923 8.181 0.742 RESID 129 (Y): N 119.358 119.358 123.477 -4.119 RESID 129 (Y): HA 4.158 4.158 4.745 -0.587 RESID 129 (Y): C 169.718 169.718 174.126 -4.408 RESID 129 (Y): CA 56.097 56.097 56.994 -0.897 RESID 129 (Y): CB 38.202 38.202 37.375 0.827 RESID 129 (Y): H 6.808 6.808 7.991 -1.183 RESID 130 (Q): N 121.192 121.192 125.581 -4.389 RESID 130 (Q): HA 3.665 3.665 4.251 -0.586 RESID 130 (Q): C 170.005 170.005 173.801 -3.796 RESID 130 (Q): CA 49.525 49.525 53.868 -4.343 RESID 130 (Q): CB 29.471 29.471 32.044 -2.573 RESID 130 (Q): H 6.138 6.138 7.973 -1.835 RESID 132 (P): HA 4.202 4.202 4.273 -0.071 RESID 132 (P): C 175.618 175.618 178.429 -2.811 RESID 132 (P): CA 61.875 61.875 64.645 -2.770 RESID 132 (P): CB 28.813 28.813 31.681 -2.868 RESID 133 (G): N 104.622 104.622 107.310 -2.688 RESID 133 (G): C 170.992 170.992 173.830 -2.838 RESID 133 (G): CA 42.218 42.218 44.496 -2.278 RESID 133 (G): H 8.204 8.204 8.726 -0.522 RESID 134 (Q): N 116.451 116.451 118.987 -2.536 RESID 134 (Q): HA 4.167 4.167 4.299 -0.132 RESID 134 (Q): C 172.738 172.738 175.942 -3.204 RESID 134 (Q): CA 53.658 53.658 54.640 -0.982 RESID 134 (Q): CB 24.577 24.577 28.642 -4.065 RESID 134 (Q): H 7.066 7.066 7.416 -0.350 RESID 135 (D): N 118.307 118.307 120.976 -2.669 RESID 135 (D): HA 4.153 4.153 4.437 -0.284 RESID 135 (D): C 174.168 174.168 176.380 -2.212 RESID 135 (D): CA 51.528 51.528 54.339 -2.811 RESID 135 (D): CB 36.519 36.519 41.148 -4.629 RESID 135 (D): H 8.722 8.722 8.463 0.259 RESID 136 (M): N 114.437 114.437 113.614 0.823 RESID 136 (M): HA 3.852 3.852 4.037 -0.185 RESID 136 (M): C 174.110 174.110 175.845 -1.735 RESID 136 (M): CA 54.294 54.294 57.169 -2.875 RESID 136 (M): CB 29.105 29.105 30.865 -1.760 RESID 136 (M): H 7.380 7.380 7.698 -0.318 RESID 137 (S): N 118.197 118.197 114.285 3.912 RESID 137 (S): HA 4.183 4.183 4.463 -0.280 RESID 137 (S): C 174.679 174.679 176.061 -1.382 RESID 137 (S): CA 57.691 57.691 59.291 -1.600 RESID 137 (S): CB 62.156 62.156 63.907 -1.751 RESID 137 (S): H 9.002 9.002 8.275 0.727 RESID 138 (G): N 114.627 114.627 112.748 1.879 RESID 138 (G): C 170.740 170.740 173.388 -2.648 RESID 138 (G): CA 44.014 44.014 45.890 -1.876 RESID 138 (G): H 10.464 10.464 8.969 1.495 RESID 139 (T): N 112.487 112.487 115.942 -3.455 RESID 139 (T): HA 4.316 4.316 4.861 -0.545 RESID 139 (T): C 167.706 167.706 173.060 -5.354 RESID 139 (T): CA 56.872 56.872 60.770 -3.898 RESID 139 (T): CB 68.681 68.681 71.542 -2.861 RESID 139 (T): H 8.316 8.316 7.365 0.951 RESID 140 (L): N 129.766 129.766 125.644 4.122 RESID 140 (L): HA 3.541 3.541 4.106 -0.565 RESID 140 (L): C 171.936 171.936 176.134 -4.198 RESID 140 (L): CA 50.995 50.995 54.115 -3.120 RESID 140 (L): CB 35.512 35.512 42.207 -6.695 RESID 140 (L): H 7.781 7.781 7.943 -0.162 RESID 141 (D): N 132.063 132.063 128.574 3.489 RESID 141 (D): HA 4.484 4.484 4.760 -0.276 RESID 141 (D): C 171.901 171.901 175.647 -3.746 RESID 141 (D): CA 51.431 51.431 53.323 -1.892 RESID 141 (D): CB 38.219 38.219 40.988 -2.769 RESID 141 (D): H 8.954 8.954 9.063 -0.109 RESID 142 (L): N 122.475 122.475 122.625 -0.150 RESID 142 (L): HA 3.540 3.540 3.752 -0.212 RESID 142 (L): C 172.708 172.708 176.856 -4.148 RESID 142 (L): CA 53.629 53.629 56.807 -3.178 RESID 142 (L): CB 39.628 39.628 41.369 -1.741 RESID 142 (L): H 7.702 7.702 8.335 -0.633 RESID 143 (D): N 112.399 112.399 117.339 -4.940 RESID 143 (D): HA 4.718 4.718 4.333 0.385 RESID 143 (D): C 173.424 173.424 176.281 -2.857 RESID 143 (D): CA 50.882 50.882 55.034 -4.152 RESID 143 (D): CB 37.017 37.017 39.876 -2.858 RESID 143 (D): H 8.253 8.253 8.384 -0.131 RESID 144 (N): N 120.693 120.693 118.700 1.993 RESID 144 (N): HA 4.881 4.881 4.774 0.107 RESID 144 (N): C 171.019 171.019 173.089 -2.070 RESID 144 (N): CA 49.153 49.153 52.709 -3.556 RESID 144 (N): CB 37.920 37.920 40.508 -2.588 RESID 144 (N): H 7.681 7.681 7.755 -0.074 RESID 145 (I): N 122.946 122.946 119.606 3.340 RESID 145 (I): HA 3.597 3.597 4.538 -0.941 RESID 145 (I): C 172.200 172.200 175.221 -3.021 RESID 145 (I): CA 57.637 57.637 58.521 -0.884 RESID 145 (I): CB 32.982 32.982 38.908 -5.926 RESID 145 (I): H 8.703 8.703 8.025 0.678 RESID 146 (D): N 125.274 125.274 124.456 0.818 RESID 146 (D): HA 4.431 4.431 4.734 -0.303 RESID 146 (D): C 172.775 172.775 175.365 -2.590 RESID 146 (D): CA 53.026 53.026 55.542 -2.516 RESID 146 (D): CB 43.625 43.625 44.161 -0.536 RESID 146 (D): H 9.194 9.194 9.069 0.125 RESID 147 (S): N 108.415 108.415 110.843 -2.428 RESID 147 (S): HA 4.851 4.851 5.285 -0.434 RESID 147 (S): C 169.692 169.692 172.763 -3.071 RESID 147 (S): CA 54.325 54.325 56.997 -2.672 RESID 147 (S): CB 62.346 62.346 66.545 -4.199 RESID 147 (S): H 7.765 7.765 7.528 0.237 RESID 148 (I): N 109.704 109.704 114.952 -5.248 RESID 148 (I): HA 5.463 5.463 5.360 0.103 RESID 148 (I): C 171.705 171.705 174.171 -2.466 RESID 148 (I): CA 56.312 56.312 59.389 -3.077 RESID 148 (I): CB 38.556 38.556 41.668 -3.112 RESID 148 (I): H 7.831 7.831 8.734 -0.903 RESID 149 (H): N 118.204 118.204 121.705 -3.501 RESID 149 (H): HA 6.324 6.324 5.438 0.886 RESID 149 (H): C 174.039 174.039 174.476 -0.437 RESID 149 (H): CA 51.670 51.670 54.457 -2.787 RESID 149 (H): CB 33.792 33.792 34.587 -0.795 RESID 149 (H): H 9.155 9.155 9.392 -0.237 RESID 150 (F): N 116.683 116.683 121.869 -5.186 RESID 150 (F): HA 5.295 5.295 5.539 -0.244 RESID 150 (F): C 172.559 172.559 175.089 -2.530 RESID 150 (F): CA 56.294 56.294 55.988 0.306 RESID 150 (F): CB 39.053 39.053 40.044 -0.991 RESID 150 (F): H 8.623 8.623 9.402 -0.779 RESID 151 (M): N 119.683 119.683 120.920 -1.237 RESID 151 (M): HA 4.459 4.459 5.167 -0.708 RESID 151 (M): C 170.023 170.023 175.209 -5.186 RESID 151 (M): CA 51.942 51.942 53.981 -2.039 RESID 151 (M): CB 34.707 34.707 37.785 -3.078 RESID 151 (M): H 9.610 9.610 9.571 0.039 RESID 152 (Y): N 116.891 116.891 119.525 -2.634 RESID 152 (Y): HA 3.877 3.877 3.146 0.731 RESID 152 (Y): C 171.384 171.384 173.485 -2.101 RESID 152 (Y): CA 55.106 55.106 57.056 -1.950 RESID 152 (Y): CB 36.669 36.669 37.345 -0.676 RESID 152 (Y): H 6.114 6.114 8.207 -2.092 RESID 153 (A): N 121.133 121.133 124.550 -3.417 RESID 153 (A): HA 3.950 3.950 4.035 -0.085 RESID 153 (A): C 173.685 173.685 175.163 -1.478 RESID 153 (A): CA 48.918 48.918 51.923 -3.005 RESID 153 (A): CB 19.782 19.782 19.594 0.188 RESID 153 (A): H 9.909 9.909 8.344 1.565 RESID 154 (N): N 114.548 114.548 115.372 -0.824 RESID 154 (N): HA 4.997 4.997 4.810 0.187 RESID 154 (N): C 173.122 173.122 173.651 -0.529 RESID 154 (N): CA 49.762 49.762 52.591 -2.829 RESID 154 (N): CB 36.515 36.515 40.093 -3.578 RESID 154 (N): H 7.961 7.961 7.711 0.250 RESID 155 (N): N 116.529 116.529 116.576 -0.047 RESID 155 (N): HA 4.729 4.729 5.094 -0.365 RESID 155 (N): C 172.429 172.429 174.202 -1.773 RESID 155 (N): CA 50.297 50.297 53.070 -2.773 RESID 155 (N): CB 35.044 35.044 39.272 -4.228 RESID 155 (N): H 8.504 8.504 8.701 -0.197 RESID 156 (K): N 119.037 119.037 119.212 -0.175 RESID 156 (K): HA 4.542 4.542 4.780 -0.238 RESID 156 (K): C 173.806 173.806 174.700 -0.894 RESID 156 (K): CA 53.672 53.672 55.217 -1.545 RESID 156 (K): CB 30.240 30.240 36.768 -6.528 RESID 156 (K): H 8.163 8.163 8.467 -0.304 RESID 157 (S): N 115.687 115.687 114.427 1.260 RESID 157 (S): HA 4.846 4.846 4.786 0.060 RESID 157 (S): C 169.662 169.662 174.596 -4.934 RESID 157 (S): CA 55.522 55.522 58.075 -2.553 RESID 157 (S): CB 62.860 62.860 64.051 -1.191 RESID 157 (S): H 8.170 8.170 8.292 -0.122 RESID 158 (G): N 108.011 108.011 109.374 -1.363 RESID 158 (G): C 168.077 168.077 171.920 -3.843 RESID 158 (G): CA 43.379 43.379 45.550 -2.171 RESID 158 (G): H 6.737 6.737 8.247 -1.510 RESID 159 (K): N 116.527 116.527 120.313 -3.786 RESID 159 (K): HA 5.322 5.322 5.411 -0.089 RESID 159 (K): C 172.738 172.738 175.300 -2.562 RESID 159 (K): CA 52.823 52.823 55.100 -2.277 RESID 159 (K): CB 34.410 34.410 36.667 -2.257 RESID 159 (K): H 7.692 7.692 8.544 -0.852 RESID 160 (F): N 121.737 121.737 119.684 2.053 RESID 160 (F): HA 5.307 5.307 5.461 -0.154 RESID 160 (F): C 167.848 167.848 172.333 -4.485 RESID 160 (F): CA 53.005 53.005 56.113 -3.108 RESID 160 (F): CB 38.936 38.936 42.754 -3.818 RESID 160 (F): H 8.645 8.645 8.963 -0.318 RESID 161 (V): N 119.613 119.613 114.191 5.422 RESID 161 (V): HA 5.163 5.163 5.173 -0.010 RESID 161 (V): C 170.425 170.425 174.178 -3.753 RESID 161 (V): CA 56.417 56.417 59.406 -2.989 RESID 161 (V): CB 31.741 31.741 34.704 -2.963 RESID 161 (V): H 9.139 9.139 8.934 0.205 RESID 162 (V): N 121.100 121.100 120.499 0.601 RESID 162 (V): HA 5.772 5.772 5.508 0.264 RESID 162 (V): C 170.672 170.672 173.871 -3.199 RESID 162 (V): CA 55.473 55.473 59.609 -4.136 RESID 162 (V): CB 33.586 33.586 35.190 -1.604 RESID 162 (V): H 8.260 8.260 8.352 -0.092 RESID 163 (D): N 119.011 119.011 124.849 -5.838 RESID 163 (D): HA 5.400 5.400 5.404 -0.004 RESID 163 (D): C 172.263 172.263 174.675 -2.412 RESID 163 (D): CA 49.125 49.125 52.668 -3.543 RESID 163 (D): CB 42.234 42.234 44.559 -2.325 RESID 163 (D): H 9.062 9.062 9.168 -0.106 RESID 164 (N): N 117.226 117.226 115.165 2.061 RESID 164 (N): HA 4.477 4.477 4.601 -0.124 RESID 164 (N): C 170.700 170.700 175.154 -4.454 RESID 164 (N): CA 52.415 52.415 54.670 -2.255 RESID 164 (N): CB 35.103 35.103 37.282 -2.179 RESID 164 (N): H 9.715 9.715 8.978 0.737 RESID 165 (I): N 118.386 118.386 120.714 -2.328 RESID 165 (I): HA 5.254 5.254 4.312 0.942 RESID 165 (I): C 173.072 173.072 174.971 -1.899 RESID 165 (I): CA 58.897 58.897 62.189 -3.292 RESID 165 (I): CB 34.943 34.943 36.694 -1.751 RESID 165 (I): H 8.526 8.526 7.542 0.984 RESID 166 (K): N 127.554 127.554 125.848 1.706 RESID 166 (K): HA 4.978 4.978 5.077 -0.099 RESID 166 (K): C 170.066 170.066 174.917 -4.851 RESID 166 (K): CA 52.194 52.194 54.006 -1.812 RESID 166 (K): CB 34.833 34.833 36.626 -1.793 RESID 166 (K): H 9.791 9.791 8.954 0.837 RESID 167 (L): N 120.406 120.406 123.259 -2.853 RESID 167 (L): HA 4.620 4.620 4.838 -0.218 RESID 167 (L): C 173.552 173.552 176.910 -3.358 RESID 167 (L): CA 50.392 50.392 54.767 -4.375 RESID 167 (L): CB 40.368 40.368 42.697 -2.329 RESID 167 (L): H 8.376 8.376 8.746 -0.370 RESID 168 (I): N 116.200 116.200 115.739 0.461 RESID 168 (I): HA 4.806 4.806 4.721 0.085 RESID 168 (I): C 173.581 173.581 174.478 -0.897 RESID 168 (I): CA 57.129 57.129 59.110 -1.981 RESID 168 (I): CB 38.594 38.594 41.736 -3.143 RESID 168 (I): H 8.332 8.332 8.739 -0.407 RESID 169 (G): N 113.856 113.856 110.049 3.807 RESID 169 (G): C 169.165 169.165 173.908 -4.743 RESID 169 (G): CA 42.752 42.752 44.163 -1.411 RESID 169 (G): H 8.731 8.731 8.566 0.165 RESID 170 (A): N 123.523 123.523 129.513 -5.990 RESID 170 (A): HA 4.104 4.104 4.587 -0.483 RESID 170 (A): C 175.017 175.017 176.562 -1.545 RESID 170 (A): CA 49.114 49.114 51.123 -2.009 RESID 170 (A): CB 16.804 16.804 18.987 -2.183 RESID 170 (A): H 8.240 8.240 8.979 -0.739 RESID 171 (L): N 122.226 122.226 124.325 -2.099 RESID 171 (L): HA 4.182 4.182 4.535 -0.353 RESID 171 (L): C 174.354 174.354 175.937 -1.583 RESID 171 (L): CA 52.417 52.417 54.105 -1.688 RESID 171 (L): CB 39.826 39.826 40.813 -0.987 RESID 171 (L): H 8.044 8.044 8.633 -0.589 N HA C CA CB H RESID 5 (V): 3.107 -0.367 -1.936 -0.220 -3.324 0.011 RESID 6 (G): 2.248 ----- -3.703 -2.007 ----- 0.099 RESID 7 (E): -3.884 0.904 -3.296 -4.618 0.430 -0.025 RESID 8 (K): -3.030 -0.501 -3.275 -2.483 -2.454 -0.649 RESID 9 (M): 5.088 -0.348 -2.492 -4.185 -5.118 0.092 RESID 10 (L): 8.922 -0.075 -2.626 -2.628 -2.757 0.740 RESID 11 (D): -0.735 -0.114 -3.499 -0.526 -3.501 0.411 RESID 12 (D): 4.834 0.055 -1.350 -2.694 -3.440 -0.604 RESID 13 (F): 2.291 -0.196 -4.377 -0.416 -5.151 2.095 RESID 14 (E): -6.006 0.230 -2.516 -4.841 -3.694 -0.603 RESID 15 (G): 2.629 ----- -1.669 -3.135 ----- 0.404 RESID 16 (V): 1.709 -0.066 -3.727 -3.823 -2.539 -0.011 RESID 17 (L): -4.723 0.192 -2.250 -3.586 -3.783 -0.051 RESID 18 (N): 5.036 0.064 -3.624 -1.682 -2.563 0.809 RESID 19 (W): -1.071 -0.399 -2.332 -1.000 -3.782 -0.847 RESID 20 (G): 2.382 ----- -2.804 -3.595 ----- 0.297 RESID 21 (S): -6.326 0.553 -3.913 -3.217 -0.439 0.520 RESID 22 (Y): -1.586 0.158 -3.009 -3.208 -2.678 0.214 RESID 23 (S): -5.526 -0.556 -3.851 -1.276 -4.256 0.009 RESID 24 (G): -4.429 ----- -4.763 -1.803 ----- -0.707 RESID 25 (E): -3.125 -0.462 -4.626 -4.285 -5.167 0.246 RESID 26 (G): -0.649 ----- -2.207 -1.845 ----- -0.021 RESID 27 (A): -0.507 -0.164 -2.857 -2.071 -2.802 -0.748 RESID 28 (K): -3.663 -0.273 -3.911 -1.744 -1.887 -0.148 RESID 29 (V): -3.730 0.205 -5.068 -2.525 -4.349 -0.115 RESID 30 (S): -0.596 0.029 -1.964 -3.757 -3.038 0.302 RESID 31 (T): -8.139 0.287 -1.650 -4.566 -1.547 0.001 RESID 32 (K): -4.965 -0.128 -2.924 -1.816 -0.678 -0.665 RESID 33 (I): 1.793 0.124 -2.907 -3.189 -4.285 0.110 RESID 34 (V): -0.718 -0.039 -2.479 -2.991 -1.036 -0.403 RESID 35 (S): -2.231 -0.046 -3.620 -1.282 -2.866 -0.274 RESID 36 (G): 0.749 ----- -3.621 -4.076 ----- 1.063 RESID 37 (K): 10.647 -0.551 -1.715 -1.662 -3.150 0.503 RESID 38 (T): -2.090 -0.205 -1.976 -4.997 -2.955 -0.682 RESID 39 (G): ----- ----- -1.371 -1.578 ----- ----- RESID 40 (N): 6.929 0.155 -1.383 -2.081 -4.005 1.789 RESID 41 (G): 4.876 ----- -5.749 -2.912 ----- 0.653 RESID 42 (M): 3.265 -0.505 -2.799 -2.703 -3.550 -0.041 RESID 43 (E): 6.054 -0.481 -1.648 -2.746 -3.459 0.261 RESID 44 (V): 5.648 -0.586 -1.453 -1.465 -6.229 0.206 RESID 45 (S): -2.213 -0.261 -1.935 -3.424 -4.789 -0.116 RESID 46 (Y): 2.772 0.164 -3.802 -4.250 -5.068 -0.717 RESID 47 (T): -1.335 -0.082 -2.987 -3.667 -0.993 0.190 RESID 48 (G): -0.755 ----- -2.690 -2.133 ----- -0.452 RESID 49 (T): -3.620 -0.031 -3.227 -3.244 -1.887 -0.086 RESID 50 (T): 4.929 -0.248 -3.018 -0.681 -2.230 0.184 RESID 51 (D): -3.079 0.085 -4.223 -2.468 -2.590 0.133 RESID 52 (G): -0.889 ----- -2.666 -2.212 ----- -0.251 RESID 53 (Y): -0.362 -0.121 -3.972 -3.341 -1.396 -0.896 RESID 54 (W): -4.619 -0.365 -3.643 -4.072 -3.116 -1.602 RESID 55 (G): 2.171 ----- -4.773 -2.864 ----- -0.217 RESID 56 (T): -0.805 0.824 -2.535 -4.338 -2.772 0.334 RESID 57 (V): -1.367 0.661 -5.044 -5.214 -2.633 0.278 RESID 58 (Y): 4.672 -0.063 -1.545 -4.826 -7.192 -0.556 RESID 59 (S): 1.527 -0.386 -3.150 -1.370 -3.882 0.079 RESID 60 (L): -3.198 -0.843 -2.044 -3.209 -2.899 -0.295 RESID 61 (P): ----- 0.040 -3.168 -3.045 -2.941 ----- RESID 62 (D): -0.258 -0.015 -3.037 -2.715 -0.046 -1.305 RESID 63 (G): 3.233 ----- -2.371 -2.092 ----- -0.409 RESID 64 (D): -4.033 -0.119 -1.146 -1.526 -5.771 -0.212 RESID 65 (W): 6.911 0.271 -2.738 -4.137 -3.674 0.752 RESID 66 (S): -1.015 -0.439 ----- -0.982 -2.507 0.152 RESID 67 (K): ----- ----- -4.715 ----- ----- ----- RESID 68 (W): 4.659 0.061 -2.989 -2.452 2.015 -0.036 RESID 69 (L): ----- ----- -1.470 -0.795 0.012 ----- RESID 70 (K): -2.334 -0.382 -4.912 -3.680 -1.847 -0.715 RESID 71 (I): -0.475 0.343 -4.804 -3.696 -2.416 -0.315 RESID 72 (S): 0.696 0.342 -3.054 -4.515 -1.273 0.146 RESID 73 (F): -4.323 -0.473 -3.131 -1.687 -2.877 -0.632 RESID 74 (D): 0.320 0.267 -1.367 -3.384 -4.293 -0.045 RESID 75 (I): -0.683 0.734 -2.139 -2.195 -1.345 0.333 RESID 76 (K): -2.662 -0.064 -2.546 -1.125 -3.763 -0.407 RESID 77 (S): -2.044 -0.008 -2.798 -3.413 -2.091 0.296 RESID 78 (V): -2.383 -0.155 -2.896 -1.859 -2.083 -0.589 RESID 79 (D): -1.010 -0.023 -3.135 -4.168 -2.624 0.467 RESID 80 (G): 1.302 ----- -3.000 -3.136 ----- 0.420 RESID 81 (S): -0.203 -0.087 -1.926 -2.176 -2.702 0.137 RESID 82 (A): 3.589 -0.063 -3.753 -1.392 -2.019 0.049 RESID 83 (N): 0.020 0.348 -3.457 -3.731 -0.716 0.031 RESID 84 (E): 3.898 -0.199 -4.874 -1.579 -2.052 -0.449 RESID 85 (I): -2.045 -0.199 -1.657 -0.802 -2.248 0.024 RESID 86 (R): -5.142 0.217 -3.439 -1.137 -1.518 0.557 RESID 87 (F): -3.167 -0.600 -4.718 -2.290 -0.872 -0.053 RESID 88 (M): 8.183 -0.447 -3.931 -3.617 -0.946 -0.930 RESID 89 (I): 1.647 -0.777 -3.133 -2.268 -3.478 -0.382 RESID 90 (A): -0.463 ----- 0.085 -3.371 -3.317 -0.391 RESID 91 (E): -3.275 -0.459 -3.031 -1.821 -3.273 0.049 RESID 92 (K): -2.803 -0.416 -1.906 -0.122 -2.786 -0.530 RESID 93 (S): -0.468 -0.467 -0.573 -3.930 -2.492 -0.763 RESID 94 (I): -0.467 0.194 -2.481 -2.414 -2.167 0.478 RESID 95 (N): -1.361 0.145 -2.512 -4.536 -2.678 -0.167 RESID 96 (G): -2.418 ----- -3.300 -2.814 ----- -0.483 RESID 97 (V): -1.616 -0.034 -2.400 -2.506 -3.170 0.360 RESID 98 (G): 0.746 ----- -3.776 -2.238 ----- 0.269 RESID 99 (D): -2.090 -0.294 -4.409 -4.084 -3.135 0.257 RESID 100 (G): 1.608 ----- -6.610 -4.485 ----- -0.262 RESID 101 (E): -0.321 -0.349 -2.606 -1.824 -0.382 0.098 RESID 102 (H): 7.124 -0.087 -0.174 -1.470 2.021 1.308 RESID 103 (W): 1.498 -0.628 -2.148 -1.854 -3.663 -0.084 RESID 104 (V): -2.211 0.172 -0.434 -2.678 -0.771 0.513 RESID 105 (Y): -0.975 -0.351 -1.555 -0.374 -0.532 -0.065 RESID 106 (S): 1.086 -0.214 -2.637 -0.021 -3.840 -0.553 RESID 107 (I): -0.018 0.093 -1.832 -2.490 -1.240 0.303 RESID 108 (T): 7.154 -0.390 -3.338 -1.720 -2.137 0.553 RESID 109 (P): ----- -0.353 -4.084 -2.704 -3.239 ----- RESID 110 (D): 4.654 -0.025 -2.886 -3.354 -4.714 0.385 RESID 111 (S): -3.313 -0.290 -2.654 -2.018 -2.728 -0.332 RESID 112 (S): 2.785 0.195 -3.608 -2.165 -1.488 0.369 RESID 113 (W): -4.400 -0.296 -2.055 -1.344 -2.731 -0.466 RESID 114 (K): -0.711 -0.201 -3.391 -1.694 -2.659 -0.337 RESID 115 (T): 1.965 0.166 -2.818 -3.260 -2.780 0.046 RESID 116 (I): 3.027 -0.225 -3.784 -2.596 -1.675 0.440 RESID 117 (E): -2.283 -0.284 -2.334 -3.409 -1.491 -0.065 RESID 118 (I): 1.828 -0.324 -2.171 -2.676 -4.354 0.811 RESID 119 (P): ----- -0.338 -0.790 -3.701 -2.893 ----- RESID 120 (F): 9.672 0.695 -1.430 -0.929 -1.209 0.017 RESID 121 (S): -4.793 0.107 -1.812 -2.970 -2.771 0.422 RESID 122 (S): 1.560 0.395 -1.933 -1.359 -1.513 0.536 RESID 123 (F): -0.815 -0.578 -2.665 -0.854 -1.994 0.006 RESID 124 (R): 1.055 0.304 -2.303 -3.070 -3.873 -0.246 RESID 125 (R): 3.928 -2.235 -1.356 0.642 -4.052 0.415 RESID 126 (R): 4.411 -0.957 -1.263 0.582 -2.205 -0.497 RESID 127 (L): 4.593 -0.096 -0.744 -2.139 -1.607 -0.032 RESID 128 (D): -0.790 -0.341 -4.303 -1.872 -5.811 0.742 RESID 129 (Y): -4.119 -0.587 -4.408 -0.897 0.827 -1.183 RESID 130 (Q): -4.389 -0.586 -3.796 -4.343 -2.573 -1.835 RESID 132 (P): ----- -0.071 -2.811 -2.770 -2.868 ----- RESID 133 (G): -2.688 ----- -2.838 -2.278 ----- -0.522 RESID 134 (Q): -2.536 -0.132 -3.204 -0.982 -4.065 -0.350 RESID 135 (D): -2.669 -0.284 -2.212 -2.811 -4.629 0.259 RESID 136 (M): 0.823 -0.185 -1.735 -2.875 -1.760 -0.318 RESID 137 (S): 3.912 -0.280 -1.382 -1.600 -1.751 0.727 RESID 138 (G): 1.879 ----- -2.648 -1.876 ----- 1.495 RESID 139 (T): -3.455 -0.545 -5.354 -3.898 -2.861 0.951 RESID 140 (L): 4.122 -0.565 -4.198 -3.120 -6.695 -0.162 RESID 141 (D): 3.489 -0.276 -3.746 -1.892 -2.769 -0.109 RESID 142 (L): -0.150 -0.212 -4.148 -3.178 -1.741 -0.633 RESID 143 (D): -4.940 0.385 -2.857 -4.152 -2.858 -0.131 RESID 144 (N): 1.993 0.107 -2.070 -3.556 -2.588 -0.074 RESID 145 (I): 3.340 -0.941 -3.021 -0.884 -5.926 0.678 RESID 146 (D): 0.818 -0.303 -2.590 -2.516 -0.536 0.125 RESID 147 (S): -2.428 -0.434 -3.071 -2.672 -4.199 0.237 RESID 148 (I): -5.248 0.103 -2.466 -3.077 -3.112 -0.903 RESID 149 (H): -3.501 0.886 -0.437 -2.787 -0.795 -0.237 RESID 150 (F): -5.186 -0.244 -2.530 0.306 -0.991 -0.779 RESID 151 (M): -1.237 -0.708 -5.186 -2.039 -3.078 0.039 RESID 152 (Y): -2.634 0.731 -2.101 -1.950 -0.676 -2.092 RESID 153 (A): -3.417 -0.085 -1.478 -3.005 0.188 1.565 RESID 154 (N): -0.824 0.187 -0.529 -2.829 -3.578 0.250 RESID 155 (N): -0.047 -0.365 -1.773 -2.773 -4.228 -0.197 RESID 156 (K): -0.175 -0.238 -0.894 -1.545 -6.528 -0.304 RESID 157 (S): 1.260 0.060 -4.934 -2.553 -1.191 -0.122 RESID 158 (G): -1.363 ----- -3.843 -2.171 ----- -1.510 RESID 159 (K): -3.786 -0.089 -2.562 -2.277 -2.257 -0.852 RESID 160 (F): 2.053 -0.154 -4.485 -3.108 -3.818 -0.318 RESID 161 (V): 5.422 -0.010 -3.753 -2.989 -2.963 0.205 RESID 162 (V): 0.601 0.264 -3.199 -4.136 -1.604 -0.092 RESID 163 (D): -5.838 -0.004 -2.412 -3.543 -2.325 -0.106 RESID 164 (N): 2.061 -0.124 -4.454 -2.255 -2.179 0.737 RESID 165 (I): -2.328 0.942 -1.899 -3.292 -1.751 0.984 RESID 166 (K): 1.706 -0.099 -4.851 -1.812 -1.793 0.837 RESID 167 (L): -2.853 -0.218 -3.358 -4.375 -2.329 -0.370 RESID 168 (I): 0.461 0.085 -0.897 -1.981 -3.143 -0.407 RESID 169 (G): 3.807 ----- -4.743 -1.411 ----- 0.165 RESID 170 (A): -5.990 -0.483 -1.545 -2.009 -2.183 -0.739 RESID 171 (L): -2.099 -0.353 -1.583 -1.688 -0.987 -0.589 DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 160 Average Difference: 0.083 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 184 Average Difference: 0.131 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 3.092 ppm Count: 166 Average Difference: 2.846 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 2.803 ppm Count: 166 Average Difference: 2.538 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 3.056 ppm Count: 146 Average Difference: 2.630 +/- 1.562 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 160 Average Difference: 0.026 +/- 0.620 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 123.738 -4.827 RESID 2 (A): HA 4.038 4.038 4.763 -0.725 RESID 2 (A): C 173.886 173.886 177.045 -3.159 RESID 2 (A): CA 48.021 48.021 52.141 -4.120 RESID 2 (A): CB 19.688 19.688 19.771 -0.083 RESID 2 (A): H 9.493 9.493 8.064 1.429 RESID 5 (V): N 119.415 119.415 117.424 1.991 RESID 5 (V): HA 4.069 4.069 4.258 -0.189 RESID 5 (V): C 173.798 173.798 175.020 -1.222 RESID 5 (V): CA 59.682 59.682 61.744 -2.062 RESID 5 (V): CB 29.997 29.997 34.477 -4.480 RESID 5 (V): H 7.656 7.656 7.730 -0.074 RESID 6 (G): N 112.487 112.487 115.926 -3.439 RESID 6 (G): C 170.516 170.516 172.942 -2.426 RESID 6 (G): CA 43.067 43.067 45.441 -2.374 RESID 6 (G): H 8.680 8.680 8.064 0.616 RESID 7 (E): N 117.326 117.326 122.737 -5.411 RESID 7 (E): HA 5.244 5.244 4.991 0.253 RESID 7 (E): C 172.529 172.529 175.688 -3.159 RESID 7 (E): CA 52.023 52.023 56.222 -4.199 RESID 7 (E): CB 31.125 31.125 30.800 0.325 RESID 7 (E): H 7.947 7.947 8.518 -0.571 RESID 8 (K): N 122.590 122.590 128.548 -5.958 RESID 8 (K): HA 4.168 4.168 4.706 -0.538 RESID 8 (K): C 171.730 171.730 175.040 -3.310 RESID 8 (K): CA 52.385 52.385 55.106 -2.721 RESID 8 (K): CB 32.800 32.800 35.688 -2.888 RESID 8 (K): H 8.231 8.231 9.118 -0.887 RESID 9 (M): N 128.561 128.561 123.665 4.896 RESID 9 (M): HA 4.307 4.307 4.569 -0.262 RESID 9 (M): C 172.803 172.803 175.066 -2.263 RESID 9 (M): CA 52.889 52.889 57.196 -4.307 RESID 9 (M): CB 27.937 27.937 33.489 -5.552 RESID 9 (M): H 8.911 8.911 8.789 0.122 RESID 10 (L): N 129.819 129.819 121.017 8.802 RESID 10 (L): HA 4.529 4.529 4.671 -0.142 RESID 10 (L): C 174.825 174.825 177.091 -2.266 RESID 10 (L): CA 53.397 53.397 55.054 -1.657 RESID 10 (L): CB 40.054 40.054 43.375 -3.321 RESID 10 (L): H 9.648 9.648 8.746 0.902 RESID 11 (D): N 115.392 115.392 116.005 -0.613 RESID 11 (D): HA 4.544 4.544 4.878 -0.335 RESID 11 (D): C 170.600 170.600 173.823 -3.223 RESID 11 (D): CA 53.030 53.030 54.272 -1.242 RESID 11 (D): CB 39.845 39.845 44.954 -5.109 RESID 11 (D): H 7.998 7.998 7.659 0.339 RESID 12 (D): N 124.013 124.013 120.324 3.689 RESID 12 (D): HA 4.660 4.660 4.671 -0.011 RESID 12 (D): C 174.882 174.882 176.374 -1.492 RESID 12 (D): CA 50.115 50.115 53.884 -3.769 RESID 12 (D): CB 37.821 37.821 42.006 -4.185 RESID 12 (D): H 7.883 7.883 8.451 -0.568 RESID 13 (F): N 117.201 117.201 114.439 2.762 RESID 13 (F): HA 4.053 4.053 4.141 -0.088 RESID 13 (F): C 171.859 171.859 176.001 -4.142 RESID 13 (F): CA 58.666 58.666 60.208 -1.542 RESID 13 (F): CB 31.854 31.854 36.856 -5.002 RESID 13 (F): H 9.163 9.163 8.138 1.025 RESID 14 (E): N 112.860 112.860 121.847 -8.987 RESID 14 (E): HA 4.851 4.851 4.395 0.456 RESID 14 (E): C 175.090 175.090 176.997 -1.907 RESID 14 (E): CA 51.695 51.695 56.184 -4.489 RESID 14 (E): CB 24.660 24.660 28.118 -3.458 RESID 14 (E): H 7.999 7.999 8.150 -0.151 RESID 15 (G): N 110.114 110.114 108.528 1.586 RESID 15 (G): C 171.456 171.456 172.938 -1.482 RESID 15 (G): CA 41.552 41.552 44.705 -3.153 RESID 15 (G): H 7.933 7.933 7.650 0.283 RESID 16 (V): N 121.850 121.850 120.901 0.949 RESID 16 (V): HA 4.038 4.038 4.131 -0.093 RESID 16 (V): C 172.975 172.975 175.756 -2.781 RESID 16 (V): CA 59.093 59.093 62.503 -3.410 RESID 16 (V): CB 29.945 29.945 32.653 -2.708 RESID 16 (V): H 8.122 8.122 8.194 -0.072 RESID 17 (L): N 124.314 124.314 129.618 -5.304 RESID 17 (L): HA 4.663 4.663 4.740 -0.077 RESID 17 (L): C 174.567 174.567 176.730 -2.163 RESID 17 (L): CA 52.524 52.524 55.180 -2.656 RESID 17 (L): CB 38.660 38.660 42.566 -3.906 RESID 17 (L): H 8.406 8.406 8.589 -0.183 RESID 18 (N): N 127.412 127.412 123.429 3.983 RESID 18 (N): HA 4.871 4.871 4.838 0.033 RESID 18 (N): C 171.344 171.344 174.794 -3.450 RESID 18 (N): CA 50.842 50.842 52.384 -1.542 RESID 18 (N): CB 36.763 36.763 39.002 -2.239 RESID 18 (N): H 9.816 9.816 8.977 0.839 RESID 19 (W): N 119.781 119.781 120.991 -1.210 RESID 19 (W): HA 4.839 4.839 5.051 -0.212 RESID 19 (W): C 174.849 174.849 177.356 -2.507 RESID 19 (W): CA 55.103 55.103 57.086 -1.983 RESID 19 (W): CB 27.089 27.089 29.992 -2.903 RESID 19 (W): H 6.885 6.885 7.659 -0.774 RESID 20 (G): N 113.314 113.314 110.831 2.483 RESID 20 (G): C 171.151 171.151 173.476 -2.325 RESID 20 (G): CA 40.888 40.888 44.476 -3.588 RESID 20 (G): H 9.462 9.462 9.034 0.428 RESID 21 (S): N 115.038 115.038 122.057 -7.019 RESID 21 (S): HA 5.475 5.475 5.049 0.426 RESID 21 (S): C 170.160 170.160 173.913 -3.753 RESID 21 (S): CA 55.822 55.822 58.398 -2.576 RESID 21 (S): CB 63.809 63.809 64.870 -1.061 RESID 21 (S): H 8.859 8.859 8.536 0.323 RESID 22 (Y): N 118.021 118.021 119.876 -1.855 RESID 22 (Y): HA 5.101 5.101 5.010 0.091 RESID 22 (Y): C 170.458 170.458 173.491 -3.033 RESID 22 (Y): CA 53.421 53.421 56.454 -3.033 RESID 22 (Y): CB 37.562 37.562 40.154 -2.592 RESID 22 (Y): H 8.649 8.649 9.033 -0.384 RESID 23 (S): N 109.482 109.482 115.268 -5.786 RESID 23 (S): HA 4.678 4.678 4.898 -0.220 RESID 23 (S): C 169.706 169.706 173.329 -3.623 RESID 23 (S): CA 55.522 55.522 56.917 -1.395 RESID 23 (S): CB 62.032 62.032 66.453 -4.421 RESID 23 (S): H 8.313 8.313 8.471 -0.158 RESID 24 (G): N 103.259 103.259 108.597 -5.338 RESID 24 (G): C 170.001 170.001 174.317 -4.316 RESID 24 (G): CA 42.577 42.577 43.913 -1.336 RESID 24 (G): H 7.126 7.126 7.805 -0.679 RESID 25 (E): N 116.189 116.189 119.407 -3.218 RESID 25 (E): HA 3.900 3.900 4.193 -0.293 RESID 25 (E): C 173.537 173.537 177.106 -3.569 RESID 25 (E): CA 53.365 53.365 58.207 -4.842 RESID 25 (E): CB 24.862 24.862 29.631 -4.769 RESID 25 (E): H 8.893 8.893 8.725 0.168 RESID 26 (G): N 106.643 106.643 106.144 0.499 RESID 26 (G): C 171.415 171.415 173.858 -2.443 RESID 26 (G): CA 42.936 42.936 45.168 -2.232 RESID 26 (G): H 8.354 8.354 8.215 0.139 RESID 27 (A): N 123.381 123.381 123.929 -0.548 RESID 27 (A): HA 4.460 4.460 4.451 0.009 RESID 27 (A): C 174.027 174.027 176.268 -2.241 RESID 27 (A): CA 49.327 49.327 52.019 -2.692 RESID 27 (A): CB 17.239 17.239 19.841 -2.602 RESID 27 (A): H 6.985 6.985 7.903 -0.918 RESID 28 (K): N 117.403 117.403 120.264 -2.861 RESID 28 (K): HA 4.670 4.670 4.566 0.104 RESID 28 (K): C 171.111 171.111 174.588 -3.477 RESID 28 (K): CA 52.179 52.179 55.239 -3.060 RESID 28 (K): CB 34.430 34.430 36.540 -2.110 RESID 28 (K): H 8.514 8.514 8.614 -0.100 RESID 29 (V): N 117.856 117.856 124.313 -6.457 RESID 29 (V): HA 5.059 5.059 4.036 1.023 RESID 29 (V): C 169.490 169.490 174.788 -5.298 RESID 29 (V): CA 56.865 56.865 60.690 -3.825 RESID 29 (V): CB 31.220 31.220 34.760 -3.540 RESID 29 (V): H 8.222 8.222 7.842 0.380 RESID 30 (S): N 120.606 120.606 120.938 -0.332 RESID 30 (S): HA 4.782 4.782 4.541 0.241 RESID 30 (S): C 170.056 170.056 172.007 -1.951 RESID 30 (S): CA 54.210 54.210 57.856 -3.646 RESID 30 (S): CB 62.973 62.973 64.666 -1.693 RESID 30 (S): H 8.616 8.616 8.089 0.527 RESID 31 (T): N 112.519 112.519 119.263 -6.744 RESID 31 (T): HA 5.458 5.458 4.953 0.505 RESID 31 (T): C 171.658 171.658 172.311 -0.653 RESID 31 (T): CA 55.997 55.997 61.520 -5.523 RESID 31 (T): CB 69.505 69.505 70.425 -0.920 RESID 31 (T): H 8.289 8.289 8.215 0.074 RESID 32 (K): N 119.281 119.281 124.962 -5.681 RESID 32 (K): HA 4.516 4.516 4.629 -0.113 RESID 32 (K): C 171.474 171.474 174.085 -2.611 RESID 32 (K): CA 52.702 52.702 54.230 -1.528 RESID 32 (K): CB 33.801 33.801 34.429 -0.628 RESID 32 (K): H 8.338 8.338 8.985 -0.647 RESID 33 (I): N 124.191 124.191 122.387 1.804 RESID 33 (I): HA 4.784 4.784 4.526 0.258 RESID 33 (I): C 173.484 173.484 176.763 -3.279 RESID 33 (I): CA 57.117 57.117 61.632 -4.515 RESID 33 (I): CB 33.215 33.215 36.899 -3.684 RESID 33 (I): H 8.600 8.600 8.450 0.150 RESID 34 (V): N 121.673 121.673 124.075 -2.402 RESID 34 (V): HA 4.634 4.634 4.649 -0.015 RESID 34 (V): C 172.431 172.431 174.870 -2.439 RESID 34 (V): CA 56.386 56.386 59.507 -3.121 RESID 34 (V): CB 33.771 33.771 34.755 -0.984 RESID 34 (V): H 8.290 8.290 8.727 -0.437 RESID 35 (S): N 115.567 115.567 116.519 -0.952 RESID 35 (S): HA 4.383 4.383 4.785 -0.402 RESID 35 (S): C 171.802 171.802 175.374 -3.572 RESID 35 (S): CA 58.272 58.272 59.496 -1.224 RESID 35 (S): CB 60.316 60.316 63.562 -3.247 RESID 35 (S): H 8.211 8.211 8.443 -0.232 RESID 36 (G): N 113.901 113.901 112.503 1.398 RESID 36 (G): C 170.141 170.141 173.337 -3.196 RESID 36 (G): CA 40.427 40.427 44.456 -4.029 RESID 36 (G): H 9.139 9.139 8.547 0.592 RESID 37 (K): N 129.295 129.295 118.238 11.057 RESID 37 (K): HA 3.157 3.157 3.714 -0.557 RESID 37 (K): C 174.767 174.767 176.475 -1.708 RESID 37 (K): CA 55.258 55.258 56.208 -0.950 RESID 37 (K): CB 29.133 29.133 32.578 -3.445 RESID 37 (K): H 8.397 8.397 7.826 0.571 RESID 38 (T): N 109.702 109.702 110.929 -1.227 RESID 38 (T): HA 4.187 4.187 4.588 -0.401 RESID 38 (T): C 171.554 171.554 174.804 -3.250 RESID 38 (T): CA 56.978 56.978 60.281 -3.303 RESID 38 (T): CB 67.587 67.587 71.046 -3.459 RESID 38 (T): H 7.329 7.329 8.147 -0.818 RESID 39 (G): C 172.157 172.157 174.581 -2.424 RESID 39 (G): CA 43.730 43.730 46.457 -2.727 RESID 40 (N): N 129.447 129.447 123.582 5.865 RESID 40 (N): HA 5.328 5.328 5.482 -0.154 RESID 40 (N): C 173.472 173.472 176.115 -2.643 RESID 40 (N): CA 50.075 50.075 52.482 -2.407 RESID 40 (N): CB 37.921 37.921 40.000 -2.079 RESID 40 (N): H 10.806 10.806 8.162 2.644 RESID 41 (G): N 111.071 111.071 107.542 3.529 RESID 41 (G): C 166.402 166.402 172.130 -5.728 RESID 41 (G): CA 41.543 41.543 44.334 -2.791 RESID 41 (G): H 9.527 9.527 8.995 0.532 RESID 42 (M): N 118.852 118.852 119.356 -0.504 RESID 42 (M): HA 4.664 4.664 4.881 -0.217 RESID 42 (M): C 170.893 170.893 173.631 -2.738 RESID 42 (M): CA 51.269 51.269 53.558 -2.289 RESID 42 (M): CB 33.077 33.077 36.134 -3.057 RESID 42 (M): H 7.365 7.365 8.395 -1.030 RESID 43 (E): N 128.010 128.010 126.050 1.960 RESID 43 (E): HA 4.660 4.660 5.185 -0.525 RESID 43 (E): C 172.450 172.450 174.558 -2.108 RESID 43 (E): CA 51.351 51.351 53.862 -2.511 RESID 43 (E): CB 30.098 30.098 33.684 -3.586 RESID 43 (E): H 9.209 9.209 8.979 0.230 RESID 44 (V): N 131.323 131.323 125.854 5.469 RESID 44 (V): HA 4.158 4.158 4.454 -0.296 RESID 44 (V): C 171.459 171.459 174.510 -3.051 RESID 44 (V): CA 58.082 58.082 59.905 -1.823 RESID 44 (V): CB 28.634 28.634 34.455 -5.821 RESID 44 (V): H 8.875 8.875 8.652 0.223 RESID 45 (S): N 120.580 120.580 120.437 0.143 RESID 45 (S): HA 4.765 4.765 4.597 0.168 RESID 45 (S): C 170.275 170.275 173.079 -2.804 RESID 45 (S): CA 53.422 53.422 57.351 -3.929 RESID 45 (S): CB 61.255 61.255 62.985 -1.730 RESID 45 (S): H 8.367 8.367 8.366 0.001 RESID 46 (Y): N 123.307 123.307 125.165 -1.858 RESID 46 (Y): HA 5.102 5.102 4.295 0.807 RESID 46 (Y): C 171.426 171.426 175.104 -3.678 RESID 46 (Y): CA 52.054 52.054 57.468 -5.414 RESID 46 (Y): CB 37.217 37.217 39.262 -2.045 RESID 46 (Y): H 8.334 8.334 8.299 0.035 RESID 47 (T): N 118.464 118.464 119.399 -0.935 RESID 47 (T): HA 4.588 4.588 4.560 0.028 RESID 47 (T): C 171.383 171.383 173.459 -2.076 RESID 47 (T): CA 57.858 57.858 61.780 -3.922 RESID 47 (T): CB 68.591 68.591 70.816 -2.225 RESID 47 (T): H 8.787 8.787 8.429 0.358 RESID 48 (G): N 112.382 112.382 113.559 -1.177 RESID 48 (G): C 170.390 170.390 172.656 -2.266 RESID 48 (G): CA 42.053 42.053 43.733 -1.680 RESID 48 (G): H 7.539 7.539 8.673 -1.134 RESID 49 (T): N 106.661 106.661 109.863 -3.202 RESID 49 (T): HA 4.706 4.706 4.563 0.143 RESID 49 (T): C 172.345 172.345 175.865 -3.520 RESID 49 (T): CA 57.111 57.111 61.175 -4.064 RESID 49 (T): CB 69.501 69.501 71.180 -1.679 RESID 49 (T): H 7.897 7.897 7.836 0.061 RESID 50 (T): N 118.387 118.387 115.519 2.868 RESID 50 (T): HA 3.909 3.909 4.112 -0.203 RESID 50 (T): C 172.491 172.491 175.033 -2.542 RESID 50 (T): CA 64.451 64.451 65.040 -0.589 RESID 50 (T): CB 66.225 66.225 68.725 -2.500 RESID 50 (T): H 8.739 8.739 8.512 0.227 RESID 51 (D): N 117.881 117.881 118.969 -1.088 RESID 51 (D): HA 4.800 4.800 4.807 -0.007 RESID 51 (D): C 172.713 172.713 176.237 -3.524 RESID 51 (D): CA 52.027 52.027 53.408 -1.381 RESID 51 (D): CB 38.434 38.434 41.301 -2.868 RESID 51 (D): H 8.562 8.562 8.292 0.270 RESID 52 (G): N 107.214 107.214 108.604 -1.390 RESID 52 (G): C 169.555 169.555 172.672 -3.117 RESID 52 (G): CA 42.765 42.765 44.811 -2.046 RESID 52 (G): H 7.486 7.486 7.561 -0.075 RESID 53 (Y): N 112.696 112.696 114.755 -2.059 RESID 53 (Y): HA 3.384 3.384 3.675 -0.291 RESID 53 (Y): C 168.920 168.920 173.053 -4.133 RESID 53 (Y): CA 51.826 51.826 54.953 -3.127 RESID 53 (Y): CB 38.843 38.843 40.569 -1.726 RESID 53 (Y): H 6.745 6.745 7.661 -0.916 RESID 54 (W): N 112.565 112.565 117.193 -4.628 RESID 54 (W): HA 5.176 5.176 5.690 -0.514 RESID 54 (W): C 170.886 170.886 174.720 -3.834 RESID 54 (W): CA 52.083 52.083 56.033 -3.950 RESID 54 (W): CB 29.623 29.623 33.091 -3.468 RESID 54 (W): H 6.210 6.210 8.233 -2.023 RESID 55 (G): N 108.401 108.401 107.263 1.138 RESID 55 (G): C 167.661 167.661 171.323 -3.662 RESID 55 (G): CA 43.201 43.201 46.234 -3.033 RESID 55 (G): H 8.512 8.512 8.942 -0.430 RESID 56 (T): N 113.411 113.411 113.868 -0.457 RESID 56 (T): HA 5.692 5.692 4.874 0.818 RESID 56 (T): C 170.091 170.091 172.688 -2.597 RESID 56 (T): CA 56.843 56.843 60.502 -3.659 RESID 56 (T): CB 68.755 68.755 71.106 -2.351 RESID 56 (T): H 9.346 9.346 8.822 0.524 RESID 57 (V): N 123.444 123.444 123.654 -0.210 RESID 57 (V): HA 5.286 5.286 4.797 0.489 RESID 57 (V): C 168.948 168.948 173.829 -4.881 RESID 57 (V): CA 55.687 55.687 60.138 -4.450 RESID 57 (V): CB 33.066 33.066 35.475 -2.409 RESID 57 (V): H 8.773 8.773 8.349 0.424 RESID 58 (Y): N 130.962 130.962 125.052 5.910 RESID 58 (Y): HA 4.399 4.399 4.337 0.062 RESID 58 (Y): C 171.811 171.811 173.210 -1.399 RESID 58 (Y): CA 50.946 50.946 56.325 -5.379 RESID 58 (Y): CB 34.494 34.494 41.973 -7.479 RESID 58 (Y): H 8.446 8.446 8.882 -0.436 RESID 59 (S): N 122.943 122.943 121.198 1.745 RESID 59 (S): HA 4.106 4.106 4.583 -0.477 RESID 59 (S): C 170.628 170.628 173.526 -2.898 RESID 59 (S): CA 55.201 55.201 56.888 -1.687 RESID 59 (S): CB 59.629 59.629 63.824 -4.195 RESID 59 (S): H 8.134 8.134 7.878 0.256 RESID 60 (L): N 127.052 127.052 128.383 -1.331 RESID 60 (L): HA 3.962 3.962 4.386 -0.424 RESID 60 (L): C 174.212 174.212 176.486 -2.274 RESID 60 (L): CA 49.918 49.918 54.080 -4.162 RESID 60 (L): CB 39.095 39.095 41.567 -2.472 RESID 60 (L): H 7.663 7.663 8.421 -0.758 RESID 61 (P): HA 4.356 4.356 4.346 0.010 RESID 61 (P): C 173.235 173.235 176.506 -3.271 RESID 61 (P): CA 61.138 61.138 64.056 -2.918 RESID 61 (P): CB 29.071 29.071 32.173 -3.102 RESID 62 (D): N 115.716 115.716 118.342 -2.626 RESID 62 (D): HA 4.601 4.601 4.711 -0.110 RESID 62 (D): C 172.630 172.630 175.329 -2.699 RESID 62 (D): CA 50.488 50.488 54.312 -3.824 RESID 62 (D): CB 39.854 39.854 42.304 -2.450 RESID 62 (D): H 6.803 6.803 8.111 -1.308 RESID 63 (G): N 112.661 112.661 110.908 1.753 RESID 63 (G): C 170.109 170.109 172.474 -2.365 RESID 63 (G): CA 42.805 42.805 44.196 -1.391 RESID 63 (G): H 8.317 8.317 8.458 -0.141 RESID 64 (D): N 114.863 114.863 120.405 -5.542 RESID 64 (D): HA 5.097 5.097 5.038 0.059 RESID 64 (D): C 174.212 174.212 175.280 -1.068 RESID 64 (D): CA 49.918 49.918 53.030 -3.112 RESID 64 (D): CB 36.885 36.885 41.602 -4.717 RESID 64 (D): H 7.648 7.648 7.337 0.311 RESID 65 (W): N 130.890 130.890 124.910 5.980 RESID 65 (W): HA 5.181 5.181 5.035 0.146 RESID 65 (W): C 173.655 173.655 176.154 -2.499 RESID 65 (W): CA 51.834 51.834 55.514 -3.680 RESID 65 (W): CB 26.485 26.485 30.130 -3.645 RESID 65 (W): H 9.555 9.555 8.632 0.923 RESID 66 (S): N 113.932 113.932 114.264 -0.332 RESID 66 (S): HA 3.824 3.824 4.252 -0.428 RESID 66 (S): CA 59.471 59.471 59.584 -0.113 RESID 66 (S): CB 60.352 60.352 62.975 -2.623 RESID 66 (S): H 8.376 8.376 8.198 0.178 RESID 67 (K): C 172.533 172.533 176.332 -3.799 RESID 68 (W): N 121.153 121.153 120.687 0.466 RESID 68 (W): HA 4.920 4.920 4.751 0.169 RESID 68 (W): C 171.727 171.727 173.451 -1.724 RESID 68 (W): CA 53.278 53.278 57.307 -4.029 RESID 68 (W): CB 33.263 33.263 30.238 3.025 RESID 68 (W): H 7.864 7.864 7.842 0.022 RESID 69 (L): C 175.012 175.012 174.613 0.399 RESID 69 (L): CA 53.408 53.408 53.676 -0.268 RESID 69 (L): CB 43.978 43.978 43.609 0.368 RESID 70 (K): N 117.211 117.211 118.173 -0.962 RESID 70 (K): HA 4.200 4.200 4.813 -0.613 RESID 70 (K): C 169.739 169.739 174.874 -5.135 RESID 70 (K): CA 50.494 50.494 54.514 -4.020 RESID 70 (K): CB 34.661 34.661 36.147 -1.486 RESID 70 (K): H 8.154 8.154 8.612 -0.458 RESID 71 (I): N 118.421 118.421 118.994 -0.573 RESID 71 (I): HA 5.020 5.020 5.083 -0.063 RESID 71 (I): C 169.064 169.064 174.258 -5.194 RESID 71 (I): CA 55.070 55.070 58.925 -3.855 RESID 71 (I): CB 39.510 39.510 41.801 -2.291 RESID 71 (I): H 7.637 7.637 7.779 -0.142 RESID 72 (S): N 120.731 120.731 118.391 2.340 RESID 72 (S): HA 5.685 5.685 5.583 0.102 RESID 72 (S): C 170.043 170.043 173.469 -3.426 RESID 72 (S): CA 52.116 52.116 56.672 -4.556 RESID 72 (S): CB 63.663 63.663 66.598 -2.935 RESID 72 (S): H 9.067 9.067 8.725 0.342 RESID 73 (F): N 117.217 117.217 116.918 0.299 RESID 73 (F): HA 5.145 5.145 5.440 -0.295 RESID 73 (F): C 170.129 170.129 173.551 -3.422 RESID 73 (F): CA 53.597 53.597 55.628 -2.031 RESID 73 (F): CB 38.407 38.407 41.545 -3.138 RESID 73 (F): H 7.912 7.912 8.619 -0.707 RESID 74 (D): N 119.911 119.911 119.546 0.365 RESID 74 (D): HA 5.960 5.960 5.683 0.277 RESID 74 (D): C 173.482 173.482 174.925 -1.443 RESID 74 (D): CA 50.670 50.670 53.858 -3.188 RESID 74 (D): CB 41.225 41.225 45.428 -4.203 RESID 74 (D): H 8.827 8.827 8.984 -0.157 RESID 75 (I): N 121.069 121.069 121.415 -0.346 RESID 75 (I): HA 6.067 6.067 5.430 0.637 RESID 75 (I): C 171.095 171.095 173.173 -2.078 RESID 75 (I): CA 57.461 57.461 59.352 -1.891 RESID 75 (I): CB 41.564 41.564 42.927 -1.363 RESID 75 (I): H 9.550 9.550 9.181 0.369 RESID 76 (K): N 124.463 124.463 126.746 -2.283 RESID 76 (K): HA 4.633 4.633 4.553 0.080 RESID 76 (K): C 172.004 172.004 174.196 -2.192 RESID 76 (K): CA 53.150 53.150 54.955 -1.805 RESID 76 (K): CB 32.389 32.389 35.871 -3.482 RESID 76 (K): H 8.274 8.274 8.783 -0.509 RESID 77 (S): N 119.033 119.033 120.979 -1.946 RESID 77 (S): HA 4.603 4.603 4.857 -0.254 RESID 77 (S): C 172.505 172.505 175.012 -2.507 RESID 77 (S): CA 54.728 54.728 57.253 -2.525 RESID 77 (S): CB 61.565 61.565 63.884 -2.319 RESID 77 (S): H 9.149 9.149 8.826 0.323 RESID 78 (V): N 119.790 119.790 123.588 -3.798 RESID 78 (V): HA 4.182 4.182 4.413 -0.231 RESID 78 (V): C 172.726 172.726 175.929 -3.203 RESID 78 (V): CA 59.438 59.438 61.873 -2.436 RESID 78 (V): CB 29.979 29.979 31.925 -1.946 RESID 78 (V): H 7.955 7.955 8.750 -0.795 RESID 79 (D): N 119.326 119.326 120.959 -1.633 RESID 79 (D): HA 4.548 4.548 4.677 -0.129 RESID 79 (D): C 174.036 174.036 177.745 -3.709 RESID 79 (D): CA 50.812 50.812 53.512 -2.700 RESID 79 (D): CB 38.852 38.852 41.195 -2.343 RESID 79 (D): H 8.067 8.067 7.805 0.262 RESID 80 (G): N 108.328 108.328 108.310 0.018 RESID 80 (G): C 171.629 171.629 174.503 -2.874 RESID 80 (G): CA 42.838 42.838 46.071 -3.233 RESID 80 (G): H 8.210 8.210 8.635 -0.425 RESID 81 (S): N 116.160 116.160 117.850 -1.690 RESID 81 (S): HA 4.377 4.377 4.474 -0.097 RESID 81 (S): C 171.425 171.425 173.983 -2.558 RESID 81 (S): CA 55.327 55.327 57.789 -2.462 RESID 81 (S): CB 61.781 61.781 64.307 -2.526 RESID 81 (S): H 8.026 8.026 7.643 0.383 RESID 82 (A): N 128.179 128.179 125.867 2.312 RESID 82 (A): HA 4.808 4.808 4.444 0.364 RESID 82 (A): C 173.052 173.052 177.033 -3.981 RESID 82 (A): CA 48.797 48.797 50.813 -2.017 RESID 82 (A): CB 16.231 16.231 17.437 -1.206 RESID 82 (A): H 8.575 8.575 8.623 -0.048 RESID 83 (N): N 119.957 119.957 119.801 0.156 RESID 83 (N): HA 4.863 4.863 4.575 0.288 RESID 83 (N): C 170.563 170.563 174.213 -3.650 RESID 83 (N): CA 50.517 50.517 54.265 -3.748 RESID 83 (N): CB 38.523 38.523 39.619 -1.096 RESID 83 (N): H 8.181 8.181 7.687 0.494 RESID 84 (E): N 127.466 127.466 125.527 1.939 RESID 84 (E): HA 4.505 4.505 4.730 -0.225 RESID 84 (E): C 171.338 171.338 175.504 -4.166 RESID 84 (E): CA 54.564 54.564 55.684 -1.121 RESID 84 (E): CB 28.437 28.437 30.931 -2.494 RESID 84 (E): H 8.030 8.030 8.411 -0.381 RESID 85 (I): N 117.650 117.650 119.622 -1.972 RESID 85 (I): HA 4.441 4.441 4.862 -0.421 RESID 85 (I): C 171.646 171.646 173.443 -1.797 RESID 85 (I): CA 57.923 57.923 58.936 -1.013 RESID 85 (I): CB 40.072 40.072 42.579 -2.507 RESID 85 (I): H 8.785 8.785 8.630 0.155 RESID 86 (R): N 116.240 116.240 117.893 -1.653 RESID 86 (R): HA 5.223 5.223 5.231 -0.008 RESID 86 (R): C 171.571 171.571 175.025 -3.454 RESID 86 (R): CA 52.830 52.830 53.853 -1.024 RESID 86 (R): CB 31.905 31.905 33.914 -2.009 RESID 86 (R): H 9.004 9.004 8.805 0.199 RESID 87 (F): N 123.240 123.240 121.603 1.637 RESID 87 (F): HA 5.283 5.283 5.703 -0.420 RESID 87 (F): C 170.766 170.766 175.281 -4.515 RESID 87 (F): CA 53.640 53.640 55.837 -2.197 RESID 87 (F): CB 39.828 39.828 41.235 -1.407 RESID 87 (F): H 9.078 9.078 9.210 -0.132 RESID 88 (M): N 129.716 129.716 121.936 7.780 RESID 88 (M): HA 5.645 5.645 5.877 -0.232 RESID 88 (M): C 170.510 170.510 174.276 -3.766 RESID 88 (M): CA 50.807 50.807 54.742 -3.936 RESID 88 (M): CB 37.032 37.032 37.444 -0.412 RESID 88 (M): H 8.668 8.668 9.645 -0.977 RESID 89 (I): N 124.543 124.543 123.808 0.735 RESID 89 (I): HA 4.319 4.319 5.132 -0.813 RESID 89 (I): C 170.827 170.827 173.911 -3.084 RESID 89 (I): CA 57.785 57.785 59.794 -2.009 RESID 89 (I): CB 38.731 38.731 42.712 -3.981 RESID 89 (I): H 9.092 9.092 9.157 -0.065 RESID 90 (A): N 128.515 128.515 128.703 -0.188 RESID 90 (A): C 175.845 175.845 176.045 -0.200 RESID 90 (A): CA 46.613 46.613 49.864 -3.251 RESID 90 (A): CB 18.115 18.115 21.462 -3.347 RESID 90 (A): H 8.586 8.586 8.918 -0.332 RESID 91 (E): N 121.430 121.430 124.413 -2.983 RESID 91 (E): HA 4.498 4.498 5.057 -0.559 RESID 91 (E): C 173.922 173.922 176.944 -3.022 RESID 91 (E): CA 52.879 52.879 54.973 -2.094 RESID 91 (E): CB 29.600 29.600 32.597 -2.997 RESID 91 (E): H 8.567 8.567 9.115 -0.548 RESID 92 (K): N 117.547 117.547 120.786 -3.239 RESID 92 (K): HA 4.162 4.162 4.330 -0.168 RESID 92 (K): C 174.625 174.625 177.525 -2.900 RESID 92 (K): CA 54.194 54.194 55.438 -1.244 RESID 92 (K): CB 30.310 30.310 32.523 -2.213 RESID 92 (K): H 7.811 7.811 8.263 -0.452 RESID 93 (S): N 114.967 114.967 118.563 -3.596 RESID 93 (S): HA 3.991 3.991 4.540 -0.549 RESID 93 (S): C 174.908 174.908 176.030 -1.122 RESID 93 (S): CA 53.457 53.457 57.891 -4.434 RESID 93 (S): CB 61.280 61.280 63.806 -2.526 RESID 93 (S): H 8.003 8.003 8.859 -0.856 RESID 94 (I): N 121.963 121.963 121.682 0.281 RESID 94 (I): HA 4.213 4.213 4.065 0.148 RESID 94 (I): C 173.932 173.932 176.720 -2.788 RESID 94 (I): CA 60.133 60.133 62.656 -2.523 RESID 94 (I): CB 35.695 35.695 37.996 -2.301 RESID 94 (I): H 9.066 9.066 8.752 0.314 RESID 95 (N): N 117.377 117.377 119.113 -1.736 RESID 95 (N): HA 4.888 4.888 4.734 0.154 RESID 95 (N): C 173.552 173.552 176.196 -2.644 RESID 95 (N): CA 48.970 48.970 53.365 -4.395 RESID 95 (N): CB 36.412 36.412 38.644 -2.232 RESID 95 (N): H 8.017 8.017 8.116 -0.099 RESID 96 (G): N 106.661 106.661 108.984 -2.323 RESID 96 (G): C 170.491 170.491 173.629 -3.138 RESID 96 (G): CA 43.048 43.048 46.095 -3.047 RESID 96 (G): H 7.311 7.311 7.784 -0.473 RESID 97 (V): N 119.605 119.605 119.188 0.417 RESID 97 (V): HA 4.191 4.191 4.327 -0.136 RESID 97 (V): C 173.482 173.482 175.447 -1.965 RESID 97 (V): CA 58.932 58.932 61.225 -2.293 RESID 97 (V): CB 30.676 30.676 34.397 -3.721 RESID 97 (V): H 7.551 7.551 7.225 0.326 RESID 98 (G): N 115.147 115.147 114.263 0.884 RESID 98 (G): C 169.827 169.827 172.944 -3.117 RESID 98 (G): CA 42.612 42.612 44.809 -2.197 RESID 98 (G): H 8.655 8.655 8.508 0.147 RESID 99 (D): N 119.229 119.229 121.353 -2.124 RESID 99 (D): HA 4.465 4.465 4.983 -0.518 RESID 99 (D): C 172.259 172.259 175.509 -3.250 RESID 99 (D): CA 50.287 50.287 53.651 -3.364 RESID 99 (D): CB 38.909 38.909 43.623 -4.715 RESID 99 (D): H 8.530 8.530 8.116 0.414 RESID 100 (G): N 109.038 109.038 107.881 1.157 RESID 100 (G): C 167.303 167.303 173.349 -6.046 RESID 100 (G): CA 39.866 39.866 44.170 -4.304 RESID 100 (G): H 8.065 8.065 8.543 -0.478 RESID 101 (E): N 120.180 120.180 121.245 -1.065 RESID 101 (E): HA 3.977 3.977 4.389 -0.412 RESID 101 (E): C 173.370 173.370 175.473 -2.103 RESID 101 (E): CA 55.141 55.141 56.817 -1.676 RESID 101 (E): CB 30.889 30.889 30.866 0.023 RESID 101 (E): H 8.192 8.192 8.628 -0.436 RESID 102 (H): N 126.644 126.644 124.755 1.889 RESID 102 (H): HA 5.185 5.185 5.491 -0.306 RESID 102 (H): C 174.307 174.307 173.657 0.650 RESID 102 (H): CA 52.679 52.679 54.356 -1.677 RESID 102 (H): CB 33.514 33.514 33.097 0.416 RESID 102 (H): H 9.908 9.908 9.162 0.746 RESID 103 (W): N 125.439 125.439 124.904 0.535 RESID 103 (W): HA 4.816 4.816 5.636 -0.820 RESID 103 (W): C 173.005 173.005 174.995 -1.990 RESID 103 (W): CA 54.621 54.621 56.202 -1.581 RESID 103 (W): CB 28.956 28.956 33.638 -4.682 RESID 103 (W): H 9.098 9.098 9.062 0.036 RESID 104 (V): N 113.640 113.640 113.886 -0.246 RESID 104 (V): HA 5.936 5.936 5.687 0.249 RESID 104 (V): C 173.157 173.157 173.305 -0.148 RESID 104 (V): CA 57.046 57.046 59.625 -2.579 RESID 104 (V): CB 35.223 35.223 36.142 -0.919 RESID 104 (V): H 10.072 10.072 9.635 0.437 RESID 105 (Y): N 123.214 123.214 124.337 -1.123 RESID 105 (Y): HA 4.445 4.445 4.759 -0.314 RESID 105 (Y): C 171.718 171.718 173.181 -1.463 RESID 105 (Y): CA 56.486 56.486 57.526 -1.040 RESID 105 (Y): CB 40.749 40.749 41.270 -0.521 RESID 105 (Y): H 9.042 9.042 9.139 -0.097 RESID 106 (S): N 123.621 123.621 122.875 0.746 RESID 106 (S): HA 5.034 5.034 5.177 -0.143 RESID 106 (S): C 170.101 170.101 172.937 -2.836 RESID 106 (S): CA 56.663 56.663 56.956 -0.293 RESID 106 (S): CB 60.890 60.890 64.179 -3.289 RESID 106 (S): H 7.675 7.675 8.130 -0.455 RESID 107 (I): N 119.859 119.859 119.327 0.532 RESID 107 (I): HA 4.559 4.559 4.466 0.093 RESID 107 (I): C 171.191 171.191 173.255 -2.064 RESID 107 (I): CA 56.820 56.820 58.965 -2.145 RESID 107 (I): CB 39.567 39.567 41.470 -1.903 RESID 107 (I): H 8.755 8.755 8.835 -0.080 RESID 108 (T): N 118.462 118.462 114.546 3.916 RESID 108 (T): HA 4.803 4.803 4.755 0.048 RESID 108 (T): C 170.167 170.167 173.095 -2.928 RESID 108 (T): CA 56.354 56.354 58.509 -2.155 RESID 108 (T): CB 67.243 67.243 69.899 -2.656 RESID 108 (T): H 8.692 8.692 8.138 0.554 RESID 109 (P): HA 4.181 4.181 4.500 -0.319 RESID 109 (P): C 171.335 171.335 175.684 -4.349 RESID 109 (P): CA 59.664 59.664 62.506 -2.842 RESID 109 (P): CB 29.828 29.828 32.840 -3.012 RESID 110 (D): N 123.374 123.374 116.605 6.769 RESID 110 (D): HA 4.971 4.971 4.932 0.039 RESID 110 (D): C 174.045 174.045 176.914 -2.869 RESID 110 (D): CA 49.837 49.837 53.260 -3.423 RESID 110 (D): CB 40.210 40.210 45.052 -4.842 RESID 110 (D): H 8.965 8.965 8.326 0.639 RESID 111 (S): N 112.070 112.070 113.710 -1.640 RESID 111 (S): HA 4.173 4.173 4.316 -0.143 RESID 111 (S): C 171.582 171.582 174.100 -2.518 RESID 111 (S): CA 58.137 58.137 59.796 -1.659 RESID 111 (S): CB 60.860 60.860 63.380 -2.520 RESID 111 (S): H 8.226 8.226 8.556 -0.330 RESID 112 (S): N 116.702 116.702 114.480 2.222 RESID 112 (S): HA 4.682 4.682 4.522 0.160 RESID 112 (S): C 170.184 170.184 173.783 -3.599 RESID 112 (S): CA 53.779 53.779 56.242 -2.463 RESID 112 (S): CB 62.682 62.682 65.453 -2.771 RESID 112 (S): H 7.869 7.869 7.357 0.512 RESID 113 (W): N 120.476 120.476 122.463 -1.987 RESID 113 (W): HA 4.355 4.355 4.642 -0.287 RESID 113 (W): C 174.499 174.499 176.748 -2.249 RESID 113 (W): CA 56.619 56.619 58.532 -1.913 RESID 113 (W): CB 27.001 27.001 29.914 -2.913 RESID 113 (W): H 8.260 8.260 8.560 -0.300 RESID 114 (K): N 123.347 123.347 125.639 -2.292 RESID 114 (K): HA 4.682 4.682 4.745 -0.063 RESID 114 (K): C 172.549 172.549 175.596 -3.047 RESID 114 (K): CA 52.647 52.647 54.495 -1.848 RESID 114 (K): CB 33.929 33.929 35.494 -1.565 RESID 114 (K): H 8.603 8.603 9.281 -0.678 RESID 115 (T): N 120.692 120.692 123.007 -2.315 RESID 115 (T): HA 5.022 5.022 4.642 0.380 RESID 115 (T): C 171.606 171.606 174.237 -2.631 RESID 115 (T): CA 59.400 59.400 62.941 -3.541 RESID 115 (T): CB 66.700 66.700 69.058 -2.358 RESID 115 (T): H 8.618 8.618 8.599 0.019 RESID 116 (I): N 132.182 132.182 127.893 4.289 RESID 116 (I): HA 3.942 3.942 4.074 -0.132 RESID 116 (I): C 170.665 170.665 174.654 -3.989 RESID 116 (I): CA 56.163 56.163 58.109 -1.946 RESID 116 (I): CB 33.970 33.970 35.089 -1.119 RESID 116 (I): H 9.357 9.357 8.694 0.663 RESID 117 (E): N 124.224 124.224 126.681 -2.457 RESID 117 (E): HA 4.668 4.668 4.693 -0.025 RESID 117 (E): C 173.180 173.180 175.473 -2.293 RESID 117 (E): CA 51.479 51.479 55.671 -4.192 RESID 117 (E): CB 29.301 29.301 30.379 -1.078 RESID 117 (E): H 7.986 7.986 8.163 -0.177 RESID 118 (I): N 125.305 125.305 121.596 3.709 RESID 118 (I): HA 4.207 4.207 4.427 -0.220 RESID 118 (I): C 171.539 171.539 173.602 -2.063 RESID 118 (I): CA 55.340 55.340 57.826 -2.486 RESID 118 (I): CB 37.096 37.096 40.829 -3.733 RESID 118 (I): H 9.208 9.208 8.178 1.030 RESID 119 (P): HA 4.185 4.185 4.517 -0.332 RESID 119 (P): C 176.546 176.546 177.603 -1.057 RESID 119 (P): CA 59.165 59.165 63.608 -4.443 RESID 119 (P): CB 28.703 28.703 31.676 -2.973 RESID 120 (F): N 124.941 124.941 113.313 11.628 RESID 120 (F): HA 4.835 4.835 4.098 0.737 RESID 120 (F): C 175.393 175.393 176.963 -1.570 RESID 120 (F): CA 58.828 58.828 60.547 -1.719 RESID 120 (F): CB 34.994 34.994 36.824 -1.830 RESID 120 (F): H 8.057 8.057 8.453 -0.396 RESID 121 (S): N 110.582 110.582 113.824 -3.242 RESID 121 (S): HA 4.428 4.428 4.216 0.212 RESID 121 (S): C 173.065 173.065 174.937 -1.872 RESID 121 (S): CA 57.242 57.242 60.572 -3.329 RESID 121 (S): CB 60.389 60.389 63.417 -3.028 RESID 121 (S): H 8.238 8.238 8.131 0.107 RESID 122 (S): N 117.167 117.167 114.643 2.524 RESID 122 (S): HA 4.720 4.720 4.354 0.366 RESID 122 (S): C 172.145 172.145 174.273 -2.128 RESID 122 (S): CA 57.380 57.380 59.001 -1.621 RESID 122 (S): CB 61.330 61.330 62.802 -1.472 RESID 122 (S): H 8.407 8.407 7.805 0.602 RESID 123 (F): N 119.784 119.784 121.904 -2.120 RESID 123 (F): HA 4.438 4.438 4.838 -0.400 RESID 123 (F): C 173.487 173.487 176.382 -2.895 RESID 123 (F): CA 58.515 58.515 59.910 -1.395 RESID 123 (F): CB 38.214 38.214 39.758 -1.544 RESID 123 (F): H 7.663 7.663 7.535 0.128 RESID 124 (R): N 120.152 120.152 123.763 -3.611 RESID 124 (R): HA 5.152 5.152 4.966 0.186 RESID 124 (R): C 172.303 172.303 176.213 -3.910 RESID 124 (R): CA 50.922 50.922 54.446 -3.524 RESID 124 (R): CB 30.461 30.461 32.436 -1.975 RESID 124 (R): H 9.095 9.095 9.322 -0.227 RESID 125 (R): N 126.671 126.671 120.949 5.722 RESID 125 (R): HA 2.688 2.688 3.704 -1.016 RESID 125 (R): C 174.177 174.177 176.974 -2.797 RESID 125 (R): CA 54.626 54.626 56.191 -1.565 RESID 125 (R): CB 27.081 27.081 30.227 -3.146 RESID 125 (R): H 8.485 8.485 8.431 0.054 RESID 126 (R): N 126.533 126.533 122.268 4.265 RESID 126 (R): HA 3.742 3.742 4.265 -0.523 RESID 126 (R): C 173.837 173.837 175.444 -1.607 RESID 126 (R): CA 55.420 55.420 56.005 -0.585 RESID 126 (R): CB 29.413 29.413 30.508 -1.095 RESID 126 (R): H 7.756 7.756 8.243 -0.487 RESID 127 (L): N 124.291 124.291 126.817 -2.526 RESID 127 (L): HA 4.411 4.411 4.529 -0.118 RESID 127 (L): C 175.632 175.632 177.343 -1.711 RESID 127 (L): CA 52.824 52.824 55.883 -3.059 RESID 127 (L): CB 40.994 40.994 42.196 -1.202 RESID 127 (L): H 8.746 8.746 8.543 0.203 RESID 128 (D): N 116.139 116.139 118.089 -1.950 RESID 128 (D): HA 4.346 4.346 4.567 -0.221 RESID 128 (D): C 172.299 172.299 175.906 -3.607 RESID 128 (D): CA 52.295 52.295 55.483 -3.188 RESID 128 (D): CB 36.198 36.198 41.503 -5.305 RESID 128 (D): H 8.923 8.923 8.357 0.566 RESID 129 (Y): N 119.358 119.358 119.743 -0.385 RESID 129 (Y): HA 4.158 4.158 4.557 -0.399 RESID 129 (Y): C 169.718 169.718 173.339 -3.621 RESID 129 (Y): CA 56.097 56.097 57.496 -1.399 RESID 129 (Y): CB 38.202 38.202 40.475 -2.273 RESID 129 (Y): H 6.808 6.808 7.639 -0.831 RESID 130 (Q): N 121.192 121.192 122.536 -1.344 RESID 130 (Q): HA 3.665 3.665 4.204 -0.539 RESID 130 (Q): C 170.005 170.005 172.659 -2.654 RESID 130 (Q): CA 49.525 49.525 52.024 -2.499 RESID 130 (Q): CB 29.471 29.471 31.043 -1.572 RESID 130 (Q): H 6.138 6.138 7.910 -1.772 RESID 132 (P): HA 4.202 4.202 4.298 -0.096 RESID 132 (P): C 175.618 175.618 177.922 -2.304 RESID 132 (P): CA 61.875 61.875 64.060 -2.185 RESID 132 (P): CB 28.813 28.813 32.200 -3.387 RESID 133 (G): N 104.622 104.622 109.701 -5.079 RESID 133 (G): C 170.992 170.992 172.815 -1.823 RESID 133 (G): CA 42.218 42.218 44.560 -2.342 RESID 133 (G): H 8.204 8.204 8.476 -0.272 RESID 134 (Q): N 116.451 116.451 120.149 -3.698 RESID 134 (Q): HA 4.167 4.167 4.551 -0.384 RESID 134 (Q): C 172.738 172.738 175.233 -2.495 RESID 134 (Q): CA 53.658 53.658 53.883 -0.225 RESID 134 (Q): CB 24.577 24.577 30.130 -5.553 RESID 134 (Q): H 7.066 7.066 7.760 -0.694 RESID 135 (D): N 118.307 118.307 125.739 -7.432 RESID 135 (D): HA 4.153 4.153 4.498 -0.345 RESID 135 (D): C 174.168 174.168 176.596 -2.428 RESID 135 (D): CA 51.528 51.528 54.860 -3.332 RESID 135 (D): CB 36.519 36.519 40.700 -4.181 RESID 135 (D): H 8.722 8.722 8.804 -0.082 RESID 136 (M): N 114.437 114.437 116.082 -1.645 RESID 136 (M): HA 3.852 3.852 4.143 -0.291 RESID 136 (M): C 174.110 174.110 176.473 -2.363 RESID 136 (M): CA 54.294 54.294 56.175 -1.881 RESID 136 (M): CB 29.105 29.105 29.845 -0.740 RESID 136 (M): H 7.380 7.380 8.072 -0.692 RESID 137 (S): N 118.197 118.197 114.601 3.596 RESID 137 (S): HA 4.183 4.183 4.461 -0.278 RESID 137 (S): C 174.679 174.679 176.018 -1.339 RESID 137 (S): CA 57.691 57.691 59.471 -1.780 RESID 137 (S): CB 62.156 62.156 63.942 -1.786 RESID 137 (S): H 9.002 9.002 8.267 0.735 RESID 138 (G): N 114.627 114.627 111.042 3.585 RESID 138 (G): C 170.740 170.740 174.160 -3.420 RESID 138 (G): CA 44.014 44.014 46.097 -2.083 RESID 138 (G): H 10.464 10.464 8.437 2.027 RESID 139 (T): N 112.487 112.487 110.459 2.028 RESID 139 (T): HA 4.316 4.316 4.533 -0.217 RESID 139 (T): C 167.706 167.706 173.385 -5.679 RESID 139 (T): CA 56.872 56.872 60.321 -3.449 RESID 139 (T): CB 68.681 68.681 71.749 -3.068 RESID 139 (T): H 8.316 8.316 7.643 0.673 RESID 140 (L): N 129.766 129.766 126.221 3.545 RESID 140 (L): HA 3.541 3.541 4.145 -0.604 RESID 140 (L): C 171.936 171.936 175.901 -3.965 RESID 140 (L): CA 50.995 50.995 54.181 -3.186 RESID 140 (L): CB 35.512 35.512 41.384 -5.872 RESID 140 (L): H 7.781 7.781 7.755 0.026 RESID 141 (D): N 132.063 132.063 128.701 3.362 RESID 141 (D): HA 4.484 4.484 4.731 -0.247 RESID 141 (D): C 171.901 171.901 175.835 -3.934 RESID 141 (D): CA 51.431 51.431 53.710 -2.279 RESID 141 (D): CB 38.219 38.219 42.042 -3.824 RESID 141 (D): H 8.954 8.954 9.381 -0.427 RESID 142 (L): N 122.475 122.475 125.188 -2.713 RESID 142 (L): HA 3.540 3.540 3.888 -0.348 RESID 142 (L): C 172.708 172.708 177.569 -4.861 RESID 142 (L): CA 53.629 53.629 56.647 -3.018 RESID 142 (L): CB 39.628 39.628 41.533 -1.905 RESID 142 (L): H 7.702 7.702 8.596 -0.894 RESID 143 (D): N 112.399 112.399 119.554 -7.155 RESID 143 (D): HA 4.718 4.718 4.610 0.108 RESID 143 (D): C 173.424 173.424 176.673 -3.249 RESID 143 (D): CA 50.882 50.882 55.988 -5.106 RESID 143 (D): CB 37.017 37.017 40.849 -3.832 RESID 143 (D): H 8.253 8.253 8.406 -0.153 RESID 144 (N): N 120.693 120.693 118.080 2.613 RESID 144 (N): HA 4.881 4.881 4.768 0.113 RESID 144 (N): C 171.019 171.019 173.345 -2.326 RESID 144 (N): CA 49.153 49.153 52.589 -3.436 RESID 144 (N): CB 37.920 37.920 40.198 -2.278 RESID 144 (N): H 7.681 7.681 7.858 -0.177 RESID 145 (I): N 122.946 122.946 121.609 1.337 RESID 145 (I): HA 3.597 3.597 4.062 -0.465 RESID 145 (I): C 172.200 172.200 175.338 -3.138 RESID 145 (I): CA 57.637 57.637 60.153 -2.516 RESID 145 (I): CB 32.982 32.982 35.811 -2.829 RESID 145 (I): H 8.703 8.703 7.647 1.056 RESID 146 (D): N 125.274 125.274 129.176 -3.902 RESID 146 (D): HA 4.431 4.431 4.572 -0.141 RESID 146 (D): C 172.775 172.775 175.924 -3.149 RESID 146 (D): CA 53.026 53.026 56.124 -3.098 RESID 146 (D): CB 43.625 43.625 42.959 0.666 RESID 146 (D): H 9.194 9.194 9.080 0.114 RESID 147 (S): N 108.415 108.415 110.094 -1.679 RESID 147 (S): HA 4.851 4.851 4.849 0.002 RESID 147 (S): C 169.692 169.692 172.612 -2.920 RESID 147 (S): CA 54.325 54.325 57.353 -3.028 RESID 147 (S): CB 62.346 62.346 66.323 -3.977 RESID 147 (S): H 7.765 7.765 7.555 0.210 RESID 148 (I): N 109.704 109.704 116.064 -6.360 RESID 148 (I): HA 5.463 5.463 5.312 0.151 RESID 148 (I): C 171.705 171.705 174.140 -2.435 RESID 148 (I): CA 56.312 56.312 59.427 -3.115 RESID 148 (I): CB 38.556 38.556 41.290 -2.734 RESID 148 (I): H 7.831 7.831 8.270 -0.439 RESID 149 (H): N 118.204 118.204 123.235 -5.031 RESID 149 (H): HA 6.324 6.324 5.420 0.904 RESID 149 (H): C 174.039 174.039 174.212 -0.173 RESID 149 (H): CA 51.670 51.670 54.309 -2.639 RESID 149 (H): CB 33.792 33.792 34.060 -0.268 RESID 149 (H): H 9.155 9.155 9.399 -0.244 RESID 150 (F): N 116.683 116.683 122.390 -5.707 RESID 150 (F): HA 5.295 5.295 5.370 -0.075 RESID 150 (F): C 172.559 172.559 174.863 -2.304 RESID 150 (F): CA 56.294 56.294 55.325 0.969 RESID 150 (F): CB 39.053 39.053 39.856 -0.803 RESID 150 (F): H 8.623 8.623 9.207 -0.584 RESID 151 (M): N 119.683 119.683 120.352 -0.669 RESID 151 (M): HA 4.459 4.459 5.578 -1.119 RESID 151 (M): C 170.023 170.023 174.300 -4.277 RESID 151 (M): CA 51.942 51.942 54.307 -2.365 RESID 151 (M): CB 34.707 34.707 37.435 -2.728 RESID 151 (M): H 9.610 9.610 9.327 0.283 RESID 152 (Y): N 116.891 116.891 117.807 -0.916 RESID 152 (Y): HA 3.877 3.877 3.302 0.575 RESID 152 (Y): C 171.384 171.384 173.812 -2.428 RESID 152 (Y): CA 55.106 55.106 57.487 -2.381 RESID 152 (Y): CB 36.669 36.669 37.267 -0.598 RESID 152 (Y): H 6.114 6.114 8.251 -2.137 RESID 153 (A): N 121.133 121.133 125.248 -4.115 RESID 153 (A): HA 3.950 3.950 4.144 -0.194 RESID 153 (A): C 173.685 173.685 174.962 -1.277 RESID 153 (A): CA 48.918 48.918 51.719 -2.801 RESID 153 (A): CB 19.782 19.782 19.566 0.216 RESID 153 (A): H 9.909 9.909 7.657 2.252 RESID 154 (N): N 114.548 114.548 115.789 -1.241 RESID 154 (N): HA 4.997 4.997 4.786 0.211 RESID 154 (N): C 173.122 173.122 173.480 -0.358 RESID 154 (N): CA 49.762 49.762 52.507 -2.745 RESID 154 (N): CB 36.515 36.515 40.968 -4.453 RESID 154 (N): H 7.961 7.961 7.636 0.325 RESID 155 (N): N 116.529 116.529 116.399 0.130 RESID 155 (N): HA 4.729 4.729 4.890 -0.161 RESID 155 (N): C 172.429 172.429 174.402 -1.973 RESID 155 (N): CA 50.297 50.297 53.161 -2.864 RESID 155 (N): CB 35.044 35.044 38.709 -3.665 RESID 155 (N): H 8.504 8.504 8.839 -0.335 RESID 156 (K): N 119.037 119.037 119.017 0.020 RESID 156 (K): HA 4.542 4.542 4.845 -0.303 RESID 156 (K): C 173.806 173.806 175.367 -1.561 RESID 156 (K): CA 53.672 53.672 53.885 -0.213 RESID 156 (K): CB 30.240 30.240 35.880 -5.640 RESID 156 (K): H 8.163 8.163 8.607 -0.444 RESID 157 (S): N 115.687 115.687 114.506 1.181 RESID 157 (S): HA 4.846 4.846 5.302 -0.456 RESID 157 (S): C 169.662 169.662 174.174 -4.512 RESID 157 (S): CA 55.522 55.522 57.392 -1.870 RESID 157 (S): CB 62.860 62.860 65.641 -2.781 RESID 157 (S): H 8.170 8.170 8.542 -0.372 RESID 158 (G): N 108.011 108.011 108.896 -0.885 RESID 158 (G): C 168.077 168.077 171.715 -3.638 RESID 158 (G): CA 43.379 43.379 45.362 -1.983 RESID 158 (G): H 6.737 6.737 8.656 -1.919 RESID 159 (K): N 116.527 116.527 120.284 -3.757 RESID 159 (K): HA 5.322 5.322 5.397 -0.075 RESID 159 (K): C 172.738 172.738 175.546 -2.808 RESID 159 (K): CA 52.823 52.823 54.436 -1.613 RESID 159 (K): CB 34.410 34.410 35.672 -1.262 RESID 159 (K): H 7.692 7.692 8.549 -0.857 RESID 160 (F): N 121.737 121.737 119.248 2.489 RESID 160 (F): HA 5.307 5.307 5.167 0.140 RESID 160 (F): C 167.848 167.848 173.022 -5.174 RESID 160 (F): CA 53.005 53.005 56.383 -3.378 RESID 160 (F): CB 38.936 38.936 41.762 -2.826 RESID 160 (F): H 8.645 8.645 8.545 0.100 RESID 161 (V): N 119.613 119.613 119.345 0.268 RESID 161 (V): HA 5.163 5.163 4.922 0.241 RESID 161 (V): C 170.425 170.425 175.643 -5.218 RESID 161 (V): CA 56.417 56.417 60.895 -4.478 RESID 161 (V): CB 31.741 31.741 32.471 -0.731 RESID 161 (V): H 9.139 9.139 8.777 0.362 RESID 162 (V): N 121.100 121.100 125.333 -4.233 RESID 162 (V): HA 5.772 5.772 5.400 0.372 RESID 162 (V): C 170.672 170.672 174.951 -4.279 RESID 162 (V): CA 55.473 55.473 60.471 -4.997 RESID 162 (V): CB 33.586 33.586 35.443 -1.857 RESID 162 (V): H 8.260 8.260 8.985 -0.725 RESID 163 (D): N 119.011 119.011 123.756 -4.745 RESID 163 (D): HA 5.400 5.400 5.438 -0.038 RESID 163 (D): C 172.263 172.263 175.000 -2.737 RESID 163 (D): CA 49.125 49.125 53.303 -4.178 RESID 163 (D): CB 42.234 42.234 44.784 -2.550 RESID 163 (D): H 9.062 9.062 9.278 -0.216 RESID 164 (N): N 117.226 117.226 117.255 -0.029 RESID 164 (N): HA 4.477 4.477 4.577 -0.100 RESID 164 (N): C 170.700 170.700 174.375 -3.675 RESID 164 (N): CA 52.415 52.415 54.463 -2.048 RESID 164 (N): CB 35.103 35.103 37.541 -2.438 RESID 164 (N): H 9.715 9.715 8.652 1.063 RESID 165 (I): N 118.386 118.386 119.624 -1.238 RESID 165 (I): HA 5.254 5.254 4.502 0.752 RESID 165 (I): C 173.072 173.072 175.263 -2.191 RESID 165 (I): CA 58.897 58.897 62.571 -3.674 RESID 165 (I): CB 34.943 34.943 37.650 -2.707 RESID 165 (I): H 8.526 8.526 7.838 0.688 RESID 166 (K): N 127.554 127.554 124.982 2.572 RESID 166 (K): HA 4.978 4.978 5.296 -0.318 RESID 166 (K): C 170.066 170.066 174.900 -4.834 RESID 166 (K): CA 52.194 52.194 54.362 -2.168 RESID 166 (K): CB 34.833 34.833 36.847 -2.014 RESID 166 (K): H 9.791 9.791 9.198 0.593 RESID 167 (L): N 120.406 120.406 121.377 -0.971 RESID 167 (L): HA 4.620 4.620 5.289 -0.669 RESID 167 (L): C 173.552 173.552 176.320 -2.768 RESID 167 (L): CA 50.392 50.392 53.398 -3.006 RESID 167 (L): CB 40.368 40.368 44.657 -4.289 RESID 167 (L): H 8.376 8.376 8.920 -0.544 RESID 168 (I): N 116.200 116.200 115.422 0.778 RESID 168 (I): HA 4.806 4.806 5.164 -0.358 RESID 168 (I): C 173.581 173.581 175.676 -2.095 RESID 168 (I): CA 57.129 57.129 59.234 -2.105 RESID 168 (I): CB 38.594 38.594 39.887 -1.293 RESID 168 (I): H 8.332 8.332 8.812 -0.480 RESID 169 (G): N 113.856 113.856 112.790 1.066 RESID 169 (G): C 169.165 169.165 173.613 -4.448 RESID 169 (G): CA 42.752 42.752 43.325 -0.573 RESID 169 (G): H 8.731 8.731 8.588 0.143 RESID 170 (A): N 123.523 123.523 121.584 1.939 RESID 170 (A): HA 4.104 4.104 3.350 0.754 RESID 170 (A): C 175.017 175.017 176.594 -1.577 RESID 170 (A): CA 49.114 49.114 52.988 -3.874 RESID 170 (A): CB 16.804 16.804 18.830 -2.026 RESID 170 (A): H 8.240 8.240 8.399 -0.159 RESID 171 (L): N 122.226 122.226 116.719 5.507 RESID 171 (L): HA 4.182 4.182 4.503 -0.321 RESID 171 (L): C 174.354 174.354 175.305 -0.951 RESID 171 (L): CA 52.417 52.417 53.384 -0.967 RESID 171 (L): CB 39.826 39.826 41.758 -1.932 RESID 171 (L): H 8.044 8.044 6.912 1.132 N HA C CA CB H RESID 5 (V): 1.991 -0.189 -1.222 -2.062 -4.480 -0.074 RESID 6 (G): -3.439 ----- -2.426 -2.374 ----- 0.616 RESID 7 (E): -5.411 0.253 -3.159 -4.199 0.325 -0.571 RESID 8 (K): -5.958 -0.538 -3.310 -2.721 -2.888 -0.887 RESID 9 (M): 4.896 -0.262 -2.263 -4.307 -5.552 0.122 RESID 10 (L): 8.802 -0.142 -2.266 -1.657 -3.321 0.902 RESID 11 (D): -0.613 -0.335 -3.223 -1.242 -5.109 0.339 RESID 12 (D): 3.689 -0.011 -1.492 -3.769 -4.185 -0.568 RESID 13 (F): 2.762 -0.088 -4.142 -1.542 -5.002 1.025 RESID 14 (E): -8.987 0.456 -1.907 -4.489 -3.458 -0.151 RESID 15 (G): 1.586 ----- -1.482 -3.153 ----- 0.283 RESID 16 (V): 0.949 -0.093 -2.781 -3.410 -2.708 -0.072 RESID 17 (L): -5.304 -0.077 -2.163 -2.656 -3.906 -0.183 RESID 18 (N): 3.983 0.033 -3.450 -1.542 -2.239 0.839 RESID 19 (W): -1.210 -0.212 -2.507 -1.983 -2.903 -0.774 RESID 20 (G): 2.483 ----- -2.325 -3.588 ----- 0.428 RESID 21 (S): -7.019 0.426 -3.753 -2.576 -1.061 0.323 RESID 22 (Y): -1.855 0.091 -3.033 -3.033 -2.592 -0.384 RESID 23 (S): -5.786 -0.220 -3.623 -1.395 -4.421 -0.158 RESID 24 (G): -5.338 ----- -4.316 -1.336 ----- -0.679 RESID 25 (E): -3.218 -0.293 -3.569 -4.842 -4.769 0.168 RESID 26 (G): 0.499 ----- -2.443 -2.232 ----- 0.139 RESID 27 (A): -0.548 0.009 -2.241 -2.692 -2.602 -0.918 RESID 28 (K): -2.861 0.104 -3.477 -3.060 -2.110 -0.100 RESID 29 (V): -6.457 1.023 -5.298 -3.825 -3.540 0.380 RESID 30 (S): -0.332 0.241 -1.951 -3.646 -1.693 0.527 RESID 31 (T): -6.744 0.505 -0.653 -5.523 -0.920 0.074 RESID 32 (K): -5.681 -0.113 -2.611 -1.528 -0.628 -0.647 RESID 33 (I): 1.804 0.258 -3.279 -4.515 -3.684 0.150 RESID 34 (V): -2.402 -0.015 -2.439 -3.121 -0.984 -0.437 RESID 35 (S): -0.952 -0.402 -3.572 -1.224 -3.247 -0.232 RESID 36 (G): 1.398 ----- -3.196 -4.029 ----- 0.592 RESID 37 (K): 11.057 -0.557 -1.708 -0.950 -3.445 0.571 RESID 38 (T): -1.227 -0.401 -3.250 -3.303 -3.459 -0.818 RESID 39 (G): ----- ----- -2.424 -2.727 ----- ----- RESID 40 (N): 5.865 -0.154 -2.643 -2.407 -2.079 2.644 RESID 41 (G): 3.529 ----- -5.728 -2.791 ----- 0.532 RESID 42 (M): -0.504 -0.217 -2.738 -2.289 -3.057 -1.030 RESID 43 (E): 1.960 -0.525 -2.108 -2.511 -3.586 0.230 RESID 44 (V): 5.469 -0.296 -3.051 -1.823 -5.821 0.223 RESID 45 (S): 0.143 0.168 -2.804 -3.929 -1.730 0.001 RESID 46 (Y): -1.858 0.807 -3.678 -5.414 -2.045 0.035 RESID 47 (T): -0.935 0.028 -2.076 -3.922 -2.225 0.358 RESID 48 (G): -1.177 ----- -2.266 -1.680 ----- -1.134 RESID 49 (T): -3.202 0.143 -3.520 -4.064 -1.679 0.061 RESID 50 (T): 2.868 -0.203 -2.542 -0.589 -2.500 0.227 RESID 51 (D): -1.088 -0.007 -3.524 -1.381 -2.868 0.270 RESID 52 (G): -1.390 ----- -3.117 -2.046 ----- -0.075 RESID 53 (Y): -2.059 -0.291 -4.133 -3.127 -1.726 -0.916 RESID 54 (W): -4.628 -0.514 -3.834 -3.950 -3.468 -2.023 RESID 55 (G): 1.138 ----- -3.662 -3.033 ----- -0.430 RESID 56 (T): -0.457 0.818 -2.597 -3.659 -2.351 0.524 RESID 57 (V): -0.210 0.489 -4.881 -4.450 -2.409 0.424 RESID 58 (Y): 5.910 0.062 -1.399 -5.379 -7.479 -0.436 RESID 59 (S): 1.745 -0.477 -2.898 -1.687 -4.195 0.256 RESID 60 (L): -1.331 -0.424 -2.274 -4.162 -2.472 -0.758 RESID 61 (P): ----- 0.010 -3.271 -2.918 -3.102 ----- RESID 62 (D): -2.626 -0.110 -2.699 -3.824 -2.450 -1.308 RESID 63 (G): 1.753 ----- -2.365 -1.391 ----- -0.141 RESID 64 (D): -5.542 0.059 -1.068 -3.112 -4.717 0.311 RESID 65 (W): 5.980 0.146 -2.499 -3.680 -3.645 0.923 RESID 66 (S): -0.332 -0.428 ----- -0.113 -2.623 0.178 RESID 67 (K): ----- ----- -3.799 ----- ----- ----- RESID 68 (W): 0.466 0.169 -1.724 -4.029 3.025 0.022 RESID 69 (L): ----- ----- 0.399 -0.268 0.368 ----- RESID 70 (K): -0.962 -0.613 -5.135 -4.020 -1.486 -0.458 RESID 71 (I): -0.573 -0.063 -5.194 -3.855 -2.291 -0.142 RESID 72 (S): 2.340 0.102 -3.426 -4.556 -2.935 0.342 RESID 73 (F): 0.299 -0.295 -3.422 -2.031 -3.138 -0.707 RESID 74 (D): 0.365 0.277 -1.443 -3.188 -4.203 -0.157 RESID 75 (I): -0.346 0.637 -2.078 -1.891 -1.363 0.369 RESID 76 (K): -2.283 0.080 -2.192 -1.805 -3.482 -0.509 RESID 77 (S): -1.946 -0.254 -2.507 -2.525 -2.319 0.323 RESID 78 (V): -3.798 -0.231 -3.203 -2.436 -1.946 -0.795 RESID 79 (D): -1.633 -0.129 -3.709 -2.700 -2.343 0.262 RESID 80 (G): 0.018 ----- -2.874 -3.233 ----- -0.425 RESID 81 (S): -1.690 -0.097 -2.558 -2.462 -2.526 0.383 RESID 82 (A): 2.312 0.364 -3.981 -2.017 -1.206 -0.048 RESID 83 (N): 0.156 0.288 -3.650 -3.748 -1.096 0.494 RESID 84 (E): 1.939 -0.225 -4.166 -1.121 -2.494 -0.381 RESID 85 (I): -1.972 -0.421 -1.797 -1.013 -2.507 0.155 RESID 86 (R): -1.653 -0.008 -3.454 -1.024 -2.009 0.199 RESID 87 (F): 1.637 -0.420 -4.515 -2.197 -1.407 -0.132 RESID 88 (M): 7.780 -0.232 -3.766 -3.936 -0.412 -0.977 RESID 89 (I): 0.735 -0.813 -3.084 -2.009 -3.981 -0.065 RESID 90 (A): -0.188 ----- -0.200 -3.251 -3.347 -0.332 RESID 91 (E): -2.983 -0.559 -3.022 -2.094 -2.997 -0.548 RESID 92 (K): -3.239 -0.168 -2.900 -1.244 -2.213 -0.452 RESID 93 (S): -3.596 -0.549 -1.122 -4.434 -2.526 -0.856 RESID 94 (I): 0.281 0.148 -2.788 -2.523 -2.301 0.314 RESID 95 (N): -1.736 0.154 -2.644 -4.395 -2.232 -0.099 RESID 96 (G): -2.323 ----- -3.138 -3.047 ----- -0.473 RESID 97 (V): 0.417 -0.136 -1.965 -2.293 -3.721 0.326 RESID 98 (G): 0.884 ----- -3.117 -2.197 ----- 0.147 RESID 99 (D): -2.124 -0.518 -3.250 -3.364 -4.715 0.414 RESID 100 (G): 1.157 ----- -6.046 -4.304 ----- -0.478 RESID 101 (E): -1.065 -0.412 -2.103 -1.676 0.023 -0.436 RESID 102 (H): 1.889 -0.306 0.650 -1.677 0.416 0.746 RESID 103 (W): 0.535 -0.820 -1.990 -1.581 -4.682 0.036 RESID 104 (V): -0.246 0.249 -0.148 -2.579 -0.919 0.437 RESID 105 (Y): -1.123 -0.314 -1.463 -1.040 -0.521 -0.097 RESID 106 (S): 0.746 -0.143 -2.836 -0.293 -3.289 -0.455 RESID 107 (I): 0.532 0.093 -2.064 -2.145 -1.903 -0.080 RESID 108 (T): 3.916 0.048 -2.928 -2.155 -2.656 0.554 RESID 109 (P): ----- -0.319 -4.349 -2.842 -3.012 ----- RESID 110 (D): 6.769 0.039 -2.869 -3.423 -4.842 0.639 RESID 111 (S): -1.640 -0.143 -2.518 -1.659 -2.520 -0.330 RESID 112 (S): 2.222 0.160 -3.599 -2.463 -2.771 0.512 RESID 113 (W): -1.987 -0.287 -2.249 -1.913 -2.913 -0.300 RESID 114 (K): -2.292 -0.063 -3.047 -1.848 -1.565 -0.678 RESID 115 (T): -2.315 0.380 -2.631 -3.541 -2.358 0.019 RESID 116 (I): 4.289 -0.132 -3.989 -1.946 -1.119 0.663 RESID 117 (E): -2.457 -0.025 -2.293 -4.192 -1.078 -0.177 RESID 118 (I): 3.709 -0.220 -2.063 -2.486 -3.733 1.030 RESID 119 (P): ----- -0.332 -1.057 -4.443 -2.973 ----- RESID 120 (F): 11.628 0.737 -1.570 -1.719 -1.830 -0.396 RESID 121 (S): -3.242 0.212 -1.872 -3.329 -3.028 0.107 RESID 122 (S): 2.524 0.366 -2.128 -1.621 -1.472 0.602 RESID 123 (F): -2.120 -0.400 -2.895 -1.395 -1.544 0.128 RESID 124 (R): -3.611 0.186 -3.910 -3.524 -1.975 -0.227 RESID 125 (R): 5.722 -1.016 -2.797 -1.565 -3.146 0.054 RESID 126 (R): 4.265 -0.523 -1.607 -0.585 -1.095 -0.487 RESID 127 (L): -2.526 -0.118 -1.711 -3.059 -1.202 0.203 RESID 128 (D): -1.950 -0.221 -3.607 -3.188 -5.305 0.566 RESID 129 (Y): -0.385 -0.399 -3.621 -1.399 -2.273 -0.831 RESID 130 (Q): -1.344 -0.539 -2.654 -2.499 -1.572 -1.772 RESID 132 (P): ----- -0.096 -2.304 -2.185 -3.387 ----- RESID 133 (G): -5.079 ----- -1.823 -2.342 ----- -0.272 RESID 134 (Q): -3.698 -0.384 -2.495 -0.225 -5.553 -0.694 RESID 135 (D): -7.432 -0.345 -2.428 -3.332 -4.181 -0.082 RESID 136 (M): -1.645 -0.291 -2.363 -1.881 -0.740 -0.692 RESID 137 (S): 3.596 -0.278 -1.339 -1.780 -1.786 0.735 RESID 138 (G): 3.585 ----- -3.420 -2.083 ----- 2.027 RESID 139 (T): 2.028 -0.217 -5.679 -3.449 -3.068 0.673 RESID 140 (L): 3.545 -0.604 -3.965 -3.186 -5.872 0.026 RESID 141 (D): 3.362 -0.247 -3.934 -2.279 -3.824 -0.427 RESID 142 (L): -2.713 -0.348 -4.861 -3.018 -1.905 -0.894 RESID 143 (D): -7.155 0.108 -3.249 -5.106 -3.832 -0.153 RESID 144 (N): 2.613 0.113 -2.326 -3.436 -2.278 -0.177 RESID 145 (I): 1.337 -0.465 -3.138 -2.516 -2.829 1.056 RESID 146 (D): -3.902 -0.141 -3.149 -3.098 0.666 0.114 RESID 147 (S): -1.679 0.002 -2.920 -3.028 -3.977 0.210 RESID 148 (I): -6.360 0.151 -2.435 -3.115 -2.734 -0.439 RESID 149 (H): -5.031 0.904 -0.173 -2.639 -0.268 -0.244 RESID 150 (F): -5.707 -0.075 -2.304 0.969 -0.803 -0.584 RESID 151 (M): -0.669 -1.119 -4.277 -2.365 -2.728 0.283 RESID 152 (Y): -0.916 0.575 -2.428 -2.381 -0.598 -2.137 RESID 153 (A): -4.115 -0.194 -1.277 -2.801 0.216 2.252 RESID 154 (N): -1.241 0.211 -0.358 -2.745 -4.453 0.325 RESID 155 (N): 0.130 -0.161 -1.973 -2.864 -3.665 -0.335 RESID 156 (K): 0.020 -0.303 -1.561 -0.213 -5.640 -0.444 RESID 157 (S): 1.181 -0.456 -4.512 -1.870 -2.781 -0.372 RESID 158 (G): -0.885 ----- -3.638 -1.983 ----- -1.919 RESID 159 (K): -3.757 -0.075 -2.808 -1.613 -1.262 -0.857 RESID 160 (F): 2.489 0.140 -5.174 -3.378 -2.826 0.100 RESID 161 (V): 0.268 0.241 -5.218 -4.478 -0.731 0.362 RESID 162 (V): -4.233 0.372 -4.279 -4.997 -1.857 -0.725 RESID 163 (D): -4.745 -0.038 -2.737 -4.178 -2.550 -0.216 RESID 164 (N): -0.029 -0.100 -3.675 -2.048 -2.438 1.063 RESID 165 (I): -1.238 0.752 -2.191 -3.674 -2.707 0.688 RESID 166 (K): 2.572 -0.318 -4.834 -2.168 -2.014 0.593 RESID 167 (L): -0.971 -0.669 -2.768 -3.006 -4.289 -0.544 RESID 168 (I): 0.778 -0.358 -2.095 -2.105 -1.293 -0.480 RESID 169 (G): 1.066 ----- -4.448 -0.573 ----- 0.143 RESID 170 (A): 1.939 0.754 -1.577 -3.874 -2.026 -0.159 RESID 171 (L): 5.507 -0.321 -0.951 -0.967 -1.932 1.132 DATA CS_STAT_INFO N RMS: 3.527 ppm Count: 160 Average Difference: 0.377 +/- 3.518 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 184 Average Difference: 0.108 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 3.050 ppm Count: 166 Average Difference: 2.819 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 2.921 ppm Count: 166 Average Difference: 2.667 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 2.980 ppm Count: 146 Average Difference: 2.572 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 160 Average Difference: 0.032 +/- 0.683 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 123.641 -4.730 RESID 2 (A): HA 4.038 4.038 4.684 -0.646 RESID 2 (A): C 173.886 173.886 176.660 -2.774 RESID 2 (A): CA 48.021 48.021 52.200 -4.178 RESID 2 (A): CB 19.688 19.688 19.498 0.190 RESID 2 (A): H 9.493 9.493 8.345 1.148 RESID 5 (V): N 119.415 119.415 119.862 -0.447 RESID 5 (V): HA 4.069 4.069 3.905 0.164 RESID 5 (V): C 173.798 173.798 177.861 -4.063 RESID 5 (V): CA 59.682 59.682 64.592 -4.910 RESID 5 (V): CB 29.997 29.997 32.590 -2.592 RESID 5 (V): H 7.656 7.656 8.434 -0.778 RESID 6 (G): N 112.487 112.487 115.822 -3.335 RESID 6 (G): C 170.516 170.516 173.325 -2.809 RESID 6 (G): CA 43.067 43.067 46.009 -2.942 RESID 6 (G): H 8.680 8.680 9.266 -0.586 RESID 7 (E): N 117.326 117.326 118.559 -1.233 RESID 7 (E): HA 5.244 5.244 5.128 0.116 RESID 7 (E): C 172.529 172.529 174.278 -1.749 RESID 7 (E): CA 52.023 52.023 54.701 -2.678 RESID 7 (E): CB 31.125 31.125 33.448 -2.323 RESID 7 (E): H 7.947 7.947 7.993 -0.046 RESID 8 (K): N 122.590 122.590 122.716 -0.126 RESID 8 (K): HA 4.168 4.168 4.374 -0.206 RESID 8 (K): C 171.730 171.730 174.417 -2.687 RESID 8 (K): CA 52.385 52.385 55.003 -2.618 RESID 8 (K): CB 32.800 32.800 35.030 -2.230 RESID 8 (K): H 8.231 8.231 8.686 -0.455 RESID 9 (M): N 128.561 128.561 124.081 4.480 RESID 9 (M): HA 4.307 4.307 4.396 -0.089 RESID 9 (M): C 172.803 172.803 174.724 -1.921 RESID 9 (M): CA 52.889 52.889 55.671 -2.782 RESID 9 (M): CB 27.937 27.937 32.523 -4.586 RESID 9 (M): H 8.911 8.911 8.558 0.353 RESID 10 (L): N 129.819 129.819 118.958 10.861 RESID 10 (L): HA 4.529 4.529 4.642 -0.113 RESID 10 (L): C 174.825 174.825 176.198 -1.373 RESID 10 (L): CA 53.397 53.397 55.175 -1.778 RESID 10 (L): CB 40.054 40.054 43.687 -3.633 RESID 10 (L): H 9.648 9.648 8.179 1.469 RESID 11 (D): N 115.392 115.392 117.470 -2.078 RESID 11 (D): HA 4.544 4.544 4.671 -0.127 RESID 11 (D): C 170.600 170.600 173.733 -3.133 RESID 11 (D): CA 53.030 53.030 54.130 -1.100 RESID 11 (D): CB 39.845 39.845 43.440 -3.595 RESID 11 (D): H 7.998 7.998 7.878 0.120 RESID 12 (D): N 124.013 124.013 123.563 0.450 RESID 12 (D): HA 4.660 4.660 4.842 -0.182 RESID 12 (D): C 174.882 174.882 176.775 -1.893 RESID 12 (D): CA 50.115 50.115 52.857 -2.742 RESID 12 (D): CB 37.821 37.821 41.481 -3.660 RESID 12 (D): H 7.883 7.883 8.647 -0.764 RESID 13 (F): N 117.201 117.201 116.516 0.685 RESID 13 (F): HA 4.053 4.053 4.247 -0.194 RESID 13 (F): C 171.859 171.859 175.369 -3.510 RESID 13 (F): CA 58.666 58.666 59.108 -0.442 RESID 13 (F): CB 31.854 31.854 36.607 -4.753 RESID 13 (F): H 9.163 9.163 8.061 1.102 RESID 14 (E): N 112.860 112.860 117.919 -5.059 RESID 14 (E): HA 4.851 4.851 4.230 0.621 RESID 14 (E): C 175.090 175.090 177.416 -2.326 RESID 14 (E): CA 51.695 51.695 57.094 -5.399 RESID 14 (E): CB 24.660 24.660 29.804 -5.144 RESID 14 (E): H 7.999 7.999 8.289 -0.290 RESID 15 (G): N 110.114 110.114 106.286 3.828 RESID 15 (G): C 171.456 171.456 173.016 -1.560 RESID 15 (G): CA 41.552 41.552 44.809 -3.257 RESID 15 (G): H 7.933 7.933 7.513 0.420 RESID 16 (V): N 121.850 121.850 118.721 3.129 RESID 16 (V): HA 4.038 4.038 3.725 0.313 RESID 16 (V): C 172.975 172.975 175.727 -2.752 RESID 16 (V): CA 59.093 59.093 62.671 -3.578 RESID 16 (V): CB 29.945 29.945 32.661 -2.716 RESID 16 (V): H 8.122 8.122 8.343 -0.221 RESID 17 (L): N 124.314 124.314 128.669 -4.355 RESID 17 (L): HA 4.663 4.663 4.713 -0.050 RESID 17 (L): C 174.567 174.567 176.655 -2.088 RESID 17 (L): CA 52.524 52.524 54.954 -2.430 RESID 17 (L): CB 38.660 38.660 41.261 -2.601 RESID 17 (L): H 8.406 8.406 8.689 -0.283 RESID 18 (N): N 127.412 127.412 122.851 4.561 RESID 18 (N): HA 4.871 4.871 4.719 0.152 RESID 18 (N): C 171.344 171.344 174.045 -2.701 RESID 18 (N): CA 50.842 50.842 52.460 -1.618 RESID 18 (N): CB 36.763 36.763 37.570 -0.807 RESID 18 (N): H 9.816 9.816 8.410 1.406 RESID 19 (W): N 119.781 119.781 119.698 0.083 RESID 19 (W): HA 4.839 4.839 5.073 -0.234 RESID 19 (W): C 174.849 174.849 176.893 -2.044 RESID 19 (W): CA 55.103 55.103 56.038 -0.935 RESID 19 (W): CB 27.089 27.089 31.898 -4.809 RESID 19 (W): H 6.885 6.885 7.455 -0.570 RESID 20 (G): N 113.314 113.314 111.960 1.354 RESID 20 (G): C 171.151 171.151 174.137 -2.986 RESID 20 (G): CA 40.888 40.888 44.408 -3.520 RESID 20 (G): H 9.462 9.462 8.988 0.474 RESID 21 (S): N 115.038 115.038 120.283 -5.245 RESID 21 (S): HA 5.475 5.475 4.837 0.638 RESID 21 (S): C 170.160 170.160 173.917 -3.757 RESID 21 (S): CA 55.822 55.822 58.838 -3.016 RESID 21 (S): CB 63.809 63.809 64.414 -0.605 RESID 21 (S): H 8.859 8.859 8.121 0.738 RESID 22 (Y): N 118.021 118.021 119.837 -1.816 RESID 22 (Y): HA 5.101 5.101 4.940 0.161 RESID 22 (Y): C 170.458 170.458 173.673 -3.215 RESID 22 (Y): CA 53.421 53.421 56.387 -2.966 RESID 22 (Y): CB 37.562 37.562 40.172 -2.611 RESID 22 (Y): H 8.649 8.649 8.633 0.016 RESID 23 (S): N 109.482 109.482 115.634 -6.152 RESID 23 (S): HA 4.678 4.678 5.562 -0.884 RESID 23 (S): C 169.706 169.706 173.024 -3.318 RESID 23 (S): CA 55.522 55.522 57.100 -1.578 RESID 23 (S): CB 62.032 62.032 67.298 -5.266 RESID 23 (S): H 8.313 8.313 8.509 -0.196 RESID 24 (G): N 103.259 103.259 106.288 -3.029 RESID 24 (G): C 170.001 170.001 172.938 -2.937 RESID 24 (G): CA 42.577 42.577 44.996 -2.419 RESID 24 (G): H 7.126 7.126 7.885 -0.759 RESID 25 (E): N 116.189 116.189 118.984 -2.795 RESID 25 (E): HA 3.900 3.900 3.860 0.040 RESID 25 (E): C 173.537 173.537 177.179 -3.642 RESID 25 (E): CA 53.365 53.365 57.150 -3.785 RESID 25 (E): CB 24.862 24.862 27.606 -2.744 RESID 25 (E): H 8.893 8.893 8.848 0.045 RESID 26 (G): N 106.643 106.643 102.289 4.354 RESID 26 (G): C 171.415 171.415 174.236 -2.821 RESID 26 (G): CA 42.936 42.936 44.635 -1.699 RESID 26 (G): H 8.354 8.354 8.403 -0.049 RESID 27 (A): N 123.381 123.381 123.324 0.057 RESID 27 (A): HA 4.460 4.460 4.385 0.075 RESID 27 (A): C 174.027 174.027 176.158 -2.131 RESID 27 (A): CA 49.327 49.327 52.466 -3.139 RESID 27 (A): CB 17.239 17.239 20.495 -3.256 RESID 27 (A): H 6.985 6.985 7.374 -0.389 RESID 28 (K): N 117.403 117.403 118.090 -0.687 RESID 28 (K): HA 4.670 4.670 4.726 -0.056 RESID 28 (K): C 171.111 171.111 174.812 -3.701 RESID 28 (K): CA 52.179 52.179 55.136 -2.957 RESID 28 (K): CB 34.430 34.430 36.880 -2.450 RESID 28 (K): H 8.514 8.514 8.205 0.309 RESID 29 (V): N 117.856 117.856 120.824 -2.968 RESID 29 (V): HA 5.059 5.059 4.400 0.659 RESID 29 (V): C 169.490 169.490 174.494 -5.004 RESID 29 (V): CA 56.865 56.865 60.039 -3.174 RESID 29 (V): CB 31.220 31.220 34.601 -3.381 RESID 29 (V): H 8.222 8.222 8.581 -0.359 RESID 30 (S): N 120.606 120.606 120.794 -0.188 RESID 30 (S): HA 4.782 4.782 4.689 0.093 RESID 30 (S): C 170.056 170.056 172.366 -2.310 RESID 30 (S): CA 54.210 54.210 57.996 -3.786 RESID 30 (S): CB 62.973 62.973 64.267 -1.294 RESID 30 (S): H 8.616 8.616 8.053 0.563 RESID 31 (T): N 112.519 112.519 118.593 -6.074 RESID 31 (T): HA 5.458 5.458 4.966 0.492 RESID 31 (T): C 171.658 171.658 174.154 -2.496 RESID 31 (T): CA 55.997 55.997 60.758 -4.761 RESID 31 (T): CB 69.505 69.505 69.436 0.069 RESID 31 (T): H 8.289 8.289 7.979 0.310 RESID 32 (K): N 119.281 119.281 126.317 -7.036 RESID 32 (K): HA 4.516 4.516 4.672 -0.156 RESID 32 (K): C 171.474 171.474 174.754 -3.280 RESID 32 (K): CA 52.702 52.702 54.413 -1.711 RESID 32 (K): CB 33.801 33.801 35.357 -1.556 RESID 32 (K): H 8.338 8.338 8.726 -0.388 RESID 33 (I): N 124.191 124.191 123.247 0.944 RESID 33 (I): HA 4.784 4.784 4.746 0.038 RESID 33 (I): C 173.484 173.484 176.411 -2.927 RESID 33 (I): CA 57.117 57.117 60.500 -3.383 RESID 33 (I): CB 33.215 33.215 37.304 -4.089 RESID 33 (I): H 8.600 8.600 8.538 0.062 RESID 34 (V): N 121.673 121.673 123.104 -1.431 RESID 34 (V): HA 4.634 4.634 4.622 0.012 RESID 34 (V): C 172.431 172.431 175.035 -2.604 RESID 34 (V): CA 56.386 56.386 59.199 -2.812 RESID 34 (V): CB 33.771 33.771 34.978 -1.207 RESID 34 (V): H 8.290 8.290 8.802 -0.512 RESID 35 (S): N 115.567 115.567 117.135 -1.568 RESID 35 (S): HA 4.383 4.383 4.744 -0.361 RESID 35 (S): C 171.802 171.802 175.367 -3.565 RESID 35 (S): CA 58.272 58.272 59.451 -1.179 RESID 35 (S): CB 60.316 60.316 63.087 -2.771 RESID 35 (S): H 8.211 8.211 8.463 -0.252 RESID 36 (G): N 113.901 113.901 112.973 0.928 RESID 36 (G): C 170.141 170.141 173.952 -3.811 RESID 36 (G): CA 40.427 40.427 44.104 -3.677 RESID 36 (G): H 9.139 9.139 8.395 0.744 RESID 37 (K): N 129.295 129.295 119.138 10.157 RESID 37 (K): HA 3.157 3.157 3.618 -0.461 RESID 37 (K): C 174.767 174.767 176.504 -1.737 RESID 37 (K): CA 55.258 55.258 57.723 -2.465 RESID 37 (K): CB 29.133 29.133 32.200 -3.067 RESID 37 (K): H 8.397 8.397 7.683 0.714 RESID 38 (T): N 109.702 109.702 111.749 -2.047 RESID 38 (T): HA 4.187 4.187 4.400 -0.213 RESID 38 (T): C 171.554 171.554 174.521 -2.967 RESID 38 (T): CA 56.978 56.978 60.983 -4.005 RESID 38 (T): CB 67.587 67.587 70.318 -2.731 RESID 38 (T): H 7.329 7.329 8.015 -0.686 RESID 39 (G): C 172.157 172.157 174.368 -2.211 RESID 39 (G): CA 43.730 43.730 46.278 -2.548 RESID 40 (N): N 129.447 129.447 123.198 6.249 RESID 40 (N): HA 5.328 5.328 5.446 -0.118 RESID 40 (N): C 173.472 173.472 175.508 -2.036 RESID 40 (N): CA 50.075 50.075 53.466 -3.391 RESID 40 (N): CB 37.921 37.921 40.423 -2.502 RESID 40 (N): H 10.806 10.806 8.978 1.828 RESID 41 (G): N 111.071 111.071 107.264 3.807 RESID 41 (G): C 166.402 166.402 171.797 -5.395 RESID 41 (G): CA 41.543 41.543 44.475 -2.932 RESID 41 (G): H 9.527 9.527 8.853 0.674 RESID 42 (M): N 118.852 118.852 119.011 -0.159 RESID 42 (M): HA 4.664 4.664 5.142 -0.478 RESID 42 (M): C 170.893 170.893 173.468 -2.575 RESID 42 (M): CA 51.269 51.269 54.035 -2.766 RESID 42 (M): CB 33.077 33.077 36.417 -3.340 RESID 42 (M): H 7.365 7.365 7.871 -0.506 RESID 43 (E): N 128.010 128.010 124.921 3.089 RESID 43 (E): HA 4.660 4.660 5.319 -0.659 RESID 43 (E): C 172.450 172.450 174.569 -2.119 RESID 43 (E): CA 51.351 51.351 53.867 -2.515 RESID 43 (E): CB 30.098 30.098 34.058 -3.960 RESID 43 (E): H 9.209 9.209 9.005 0.204 RESID 44 (V): N 131.323 131.323 124.010 7.313 RESID 44 (V): HA 4.158 4.158 4.822 -0.664 RESID 44 (V): C 171.459 171.459 174.517 -3.058 RESID 44 (V): CA 58.082 58.082 59.639 -1.557 RESID 44 (V): CB 28.634 28.634 34.944 -6.310 RESID 44 (V): H 8.875 8.875 8.834 0.041 RESID 45 (S): N 120.580 120.580 119.928 0.652 RESID 45 (S): HA 4.765 4.765 4.495 0.270 RESID 45 (S): C 170.275 170.275 172.989 -2.714 RESID 45 (S): CA 53.422 53.422 57.735 -4.313 RESID 45 (S): CB 61.255 61.255 63.483 -2.228 RESID 45 (S): H 8.367 8.367 7.958 0.409 RESID 46 (Y): N 123.307 123.307 126.849 -3.542 RESID 46 (Y): HA 5.102 5.102 4.689 0.413 RESID 46 (Y): C 171.426 171.426 175.632 -4.206 RESID 46 (Y): CA 52.054 52.054 56.473 -4.419 RESID 46 (Y): CB 37.217 37.217 39.363 -2.146 RESID 46 (Y): H 8.334 8.334 8.779 -0.445 RESID 47 (T): N 118.464 118.464 121.420 -2.956 RESID 47 (T): HA 4.588 4.588 4.552 0.036 RESID 47 (T): C 171.383 171.383 174.191 -2.808 RESID 47 (T): CA 57.858 57.858 61.557 -3.700 RESID 47 (T): CB 68.591 68.591 70.073 -1.482 RESID 47 (T): H 8.787 8.787 8.708 0.079 RESID 48 (G): N 112.382 112.382 112.898 -0.516 RESID 48 (G): C 170.390 170.390 172.929 -2.539 RESID 48 (G): CA 42.053 42.053 44.336 -2.283 RESID 48 (G): H 7.539 7.539 8.352 -0.813 RESID 49 (T): N 106.661 106.661 111.597 -4.936 RESID 49 (T): HA 4.706 4.706 4.600 0.106 RESID 49 (T): C 172.345 172.345 175.502 -3.157 RESID 49 (T): CA 57.111 57.111 59.882 -2.771 RESID 49 (T): CB 69.501 69.501 71.582 -2.081 RESID 49 (T): H 7.897 7.897 7.616 0.281 RESID 50 (T): N 118.387 118.387 116.569 1.818 RESID 50 (T): HA 3.909 3.909 4.217 -0.308 RESID 50 (T): C 172.491 172.491 174.770 -2.279 RESID 50 (T): CA 64.451 64.451 65.507 -1.056 RESID 50 (T): CB 66.225 66.225 68.859 -2.634 RESID 50 (T): H 8.739 8.739 8.772 -0.033 RESID 51 (D): N 117.881 117.881 118.402 -0.521 RESID 51 (D): HA 4.800 4.800 4.797 0.003 RESID 51 (D): C 172.713 172.713 175.246 -2.533 RESID 51 (D): CA 52.027 52.027 53.785 -1.758 RESID 51 (D): CB 38.434 38.434 41.009 -2.575 RESID 51 (D): H 8.562 8.562 7.897 0.665 RESID 52 (G): N 107.214 107.214 107.888 -0.674 RESID 52 (G): C 169.555 169.555 172.337 -2.782 RESID 52 (G): CA 42.765 42.765 44.755 -1.990 RESID 52 (G): H 7.486 7.486 7.828 -0.342 RESID 53 (Y): N 112.696 112.696 112.882 -0.186 RESID 53 (Y): HA 3.384 3.384 3.555 -0.171 RESID 53 (Y): C 168.920 168.920 172.800 -3.880 RESID 53 (Y): CA 51.826 51.826 56.019 -4.193 RESID 53 (Y): CB 38.843 38.843 40.359 -1.516 RESID 53 (Y): H 6.745 6.745 7.451 -0.706 RESID 54 (W): N 112.565 112.565 117.517 -4.952 RESID 54 (W): HA 5.176 5.176 5.701 -0.525 RESID 54 (W): C 170.886 170.886 174.446 -3.560 RESID 54 (W): CA 52.083 52.083 55.840 -3.757 RESID 54 (W): CB 29.623 29.623 33.146 -3.523 RESID 54 (W): H 6.210 6.210 7.772 -1.562 RESID 55 (G): N 108.401 108.401 107.589 0.812 RESID 55 (G): C 167.661 167.661 172.318 -4.657 RESID 55 (G): CA 43.201 43.201 45.884 -2.683 RESID 55 (G): H 8.512 8.512 8.998 -0.486 RESID 56 (T): N 113.411 113.411 113.908 -0.497 RESID 56 (T): HA 5.692 5.692 4.613 1.079 RESID 56 (T): C 170.091 170.091 172.523 -2.432 RESID 56 (T): CA 56.843 56.843 60.941 -4.098 RESID 56 (T): CB 68.755 68.755 71.039 -2.284 RESID 56 (T): H 9.346 9.346 8.961 0.385 RESID 57 (V): N 123.444 123.444 124.155 -0.711 RESID 57 (V): HA 5.286 5.286 4.726 0.560 RESID 57 (V): C 168.948 168.948 174.246 -5.298 RESID 57 (V): CA 55.687 55.687 60.490 -4.803 RESID 57 (V): CB 33.066 33.066 34.793 -1.727 RESID 57 (V): H 8.773 8.773 7.770 1.003 RESID 58 (Y): N 130.962 130.962 127.979 2.983 RESID 58 (Y): HA 4.399 4.399 4.339 0.060 RESID 58 (Y): C 171.811 171.811 173.724 -1.913 RESID 58 (Y): CA 50.946 50.946 55.712 -4.766 RESID 58 (Y): CB 34.494 34.494 40.895 -6.401 RESID 58 (Y): H 8.446 8.446 8.755 -0.309 RESID 59 (S): N 122.943 122.943 121.806 1.137 RESID 59 (S): HA 4.106 4.106 4.597 -0.491 RESID 59 (S): C 170.628 170.628 174.003 -3.375 RESID 59 (S): CA 55.201 55.201 56.604 -1.403 RESID 59 (S): CB 59.629 59.629 63.399 -3.770 RESID 59 (S): H 8.134 8.134 8.364 -0.230 RESID 60 (L): N 127.052 127.052 130.365 -3.313 RESID 60 (L): HA 3.962 3.962 4.659 -0.697 RESID 60 (L): C 174.212 174.212 176.023 -1.811 RESID 60 (L): CA 49.918 49.918 53.476 -3.558 RESID 60 (L): CB 39.095 39.095 42.083 -2.988 RESID 60 (L): H 7.663 7.663 8.361 -0.698 RESID 61 (P): HA 4.356 4.356 4.298 0.058 RESID 61 (P): C 173.235 173.235 175.861 -2.626 RESID 61 (P): CA 61.138 61.138 64.374 -3.236 RESID 61 (P): CB 29.071 29.071 31.859 -2.788 RESID 62 (D): N 115.716 115.716 116.797 -1.081 RESID 62 (D): HA 4.601 4.601 4.654 -0.053 RESID 62 (D): C 172.630 172.630 175.190 -2.560 RESID 62 (D): CA 50.488 50.488 52.944 -2.456 RESID 62 (D): CB 39.854 39.854 42.888 -3.034 RESID 62 (D): H 6.803 6.803 7.954 -1.151 RESID 63 (G): N 112.661 112.661 107.261 5.400 RESID 63 (G): C 170.109 170.109 173.375 -3.266 RESID 63 (G): CA 42.805 42.805 44.189 -1.384 RESID 63 (G): H 8.317 8.317 8.609 -0.292 RESID 64 (D): N 114.863 114.863 121.788 -6.925 RESID 64 (D): HA 5.097 5.097 5.249 -0.152 RESID 64 (D): C 174.212 174.212 174.999 -0.787 RESID 64 (D): CA 49.918 49.918 51.944 -2.026 RESID 64 (D): CB 36.885 36.885 42.012 -5.127 RESID 64 (D): H 7.648 7.648 7.957 -0.309 RESID 65 (W): N 130.890 130.890 125.084 5.806 RESID 65 (W): HA 5.181 5.181 5.442 -0.261 RESID 65 (W): C 173.655 173.655 177.965 -4.310 RESID 65 (W): CA 51.834 51.834 55.860 -4.026 RESID 65 (W): CB 26.485 26.485 29.984 -3.499 RESID 65 (W): H 9.555 9.555 9.142 0.413 RESID 66 (S): N 113.932 113.932 118.737 -4.805 RESID 66 (S): HA 3.824 3.824 4.183 -0.359 RESID 66 (S): CA 59.471 59.471 61.675 -2.204 RESID 66 (S): CB 60.352 60.352 62.513 -2.161 RESID 66 (S): H 8.376 8.376 8.431 -0.055 RESID 67 (K): C 172.533 172.533 175.531 -2.998 RESID 68 (W): N 121.153 121.153 120.083 1.070 RESID 68 (W): HA 4.920 4.920 5.108 -0.188 RESID 68 (W): C 171.727 171.727 175.607 -3.880 RESID 68 (W): CA 53.278 53.278 56.142 -2.864 RESID 68 (W): CB 33.263 33.263 29.629 3.634 RESID 68 (W): H 7.864 7.864 8.224 -0.360 RESID 69 (L): C 175.012 175.012 175.592 -0.580 RESID 69 (L): CA 53.408 53.408 55.841 -2.433 RESID 69 (L): CB 43.978 43.978 40.528 3.450 RESID 70 (K): N 117.211 117.211 116.119 1.092 RESID 70 (K): HA 4.200 4.200 5.074 -0.874 RESID 70 (K): C 169.739 169.739 174.604 -4.865 RESID 70 (K): CA 50.494 50.494 54.311 -3.817 RESID 70 (K): CB 34.661 34.661 36.862 -2.201 RESID 70 (K): H 8.154 8.154 7.672 0.482 RESID 71 (I): N 118.421 118.421 118.865 -0.444 RESID 71 (I): HA 5.020 5.020 4.900 0.120 RESID 71 (I): C 169.064 169.064 173.751 -4.687 RESID 71 (I): CA 55.070 55.070 59.118 -4.048 RESID 71 (I): CB 39.510 39.510 42.676 -3.166 RESID 71 (I): H 7.637 7.637 8.747 -1.110 RESID 72 (S): N 120.731 120.731 117.922 2.809 RESID 72 (S): HA 5.685 5.685 5.420 0.265 RESID 72 (S): C 170.043 170.043 172.916 -2.873 RESID 72 (S): CA 52.116 52.116 56.259 -4.143 RESID 72 (S): CB 63.663 63.663 65.362 -1.699 RESID 72 (S): H 9.067 9.067 8.673 0.394 RESID 73 (F): N 117.217 117.217 120.116 -2.899 RESID 73 (F): HA 5.145 5.145 5.576 -0.431 RESID 73 (F): C 170.129 170.129 173.108 -2.979 RESID 73 (F): CA 53.597 53.597 55.485 -1.888 RESID 73 (F): CB 38.407 38.407 41.412 -3.005 RESID 73 (F): H 7.912 7.912 8.263 -0.351 RESID 74 (D): N 119.911 119.911 119.382 0.529 RESID 74 (D): HA 5.960 5.960 5.623 0.337 RESID 74 (D): C 173.482 173.482 174.775 -1.293 RESID 74 (D): CA 50.670 50.670 53.983 -3.313 RESID 74 (D): CB 41.225 41.225 45.325 -4.100 RESID 74 (D): H 8.827 8.827 8.846 -0.019 RESID 75 (I): N 121.069 121.069 121.760 -0.691 RESID 75 (I): HA 6.067 6.067 5.369 0.698 RESID 75 (I): C 171.095 171.095 173.198 -2.103 RESID 75 (I): CA 57.461 57.461 59.606 -2.145 RESID 75 (I): CB 41.564 41.564 42.478 -0.914 RESID 75 (I): H 9.550 9.550 9.041 0.509 RESID 76 (K): N 124.463 124.463 126.918 -2.455 RESID 76 (K): HA 4.633 4.633 4.880 -0.247 RESID 76 (K): C 172.004 172.004 174.231 -2.227 RESID 76 (K): CA 53.150 53.150 54.300 -1.150 RESID 76 (K): CB 32.389 32.389 36.362 -3.973 RESID 76 (K): H 8.274 8.274 8.795 -0.521 RESID 77 (S): N 119.033 119.033 118.939 0.094 RESID 77 (S): HA 4.603 4.603 4.933 -0.330 RESID 77 (S): C 172.505 172.505 175.247 -2.742 RESID 77 (S): CA 54.728 54.728 57.157 -2.429 RESID 77 (S): CB 61.565 61.565 63.895 -2.330 RESID 77 (S): H 9.149 9.149 8.740 0.409 RESID 78 (V): N 119.790 119.790 124.033 -4.243 RESID 78 (V): HA 4.182 4.182 4.249 -0.067 RESID 78 (V): C 172.726 172.726 175.846 -3.120 RESID 78 (V): CA 59.438 59.438 61.931 -2.493 RESID 78 (V): CB 29.979 29.979 32.353 -2.374 RESID 78 (V): H 7.955 7.955 8.562 -0.607 RESID 79 (D): N 119.326 119.326 120.168 -0.842 RESID 79 (D): HA 4.548 4.548 4.538 0.010 RESID 79 (D): C 174.036 174.036 177.606 -3.570 RESID 79 (D): CA 50.812 50.812 55.609 -4.797 RESID 79 (D): CB 38.852 38.852 42.018 -3.166 RESID 79 (D): H 8.067 8.067 7.741 0.326 RESID 80 (G): N 108.328 108.328 108.223 0.105 RESID 80 (G): C 171.629 171.629 174.682 -3.053 RESID 80 (G): CA 42.838 42.838 44.541 -1.702 RESID 80 (G): H 8.210 8.210 7.959 0.251 RESID 81 (S): N 116.160 116.160 117.693 -1.533 RESID 81 (S): HA 4.377 4.377 4.486 -0.109 RESID 81 (S): C 171.425 171.425 174.872 -3.447 RESID 81 (S): CA 55.327 55.327 57.541 -2.214 RESID 81 (S): CB 61.781 61.781 64.190 -2.409 RESID 81 (S): H 8.026 8.026 8.405 -0.379 RESID 82 (A): N 128.179 128.179 128.082 0.097 RESID 82 (A): HA 4.808 4.808 4.541 0.267 RESID 82 (A): C 173.052 173.052 176.825 -3.773 RESID 82 (A): CA 48.797 48.797 50.667 -1.870 RESID 82 (A): CB 16.231 16.231 17.864 -1.633 RESID 82 (A): H 8.575 8.575 8.659 -0.084 RESID 83 (N): N 119.957 119.957 119.333 0.624 RESID 83 (N): HA 4.863 4.863 4.461 0.402 RESID 83 (N): C 170.563 170.563 174.612 -4.049 RESID 83 (N): CA 50.517 50.517 54.707 -4.190 RESID 83 (N): CB 38.523 38.523 39.053 -0.530 RESID 83 (N): H 8.181 8.181 7.541 0.640 RESID 84 (E): N 127.466 127.466 124.793 2.673 RESID 84 (E): HA 4.505 4.505 4.831 -0.326 RESID 84 (E): C 171.338 171.338 175.980 -4.642 RESID 84 (E): CA 54.564 54.564 56.500 -1.936 RESID 84 (E): CB 28.437 28.437 30.627 -2.190 RESID 84 (E): H 8.030 8.030 8.435 -0.405 RESID 85 (I): N 117.650 117.650 120.662 -3.012 RESID 85 (I): HA 4.441 4.441 4.719 -0.278 RESID 85 (I): C 171.646 171.646 173.364 -1.718 RESID 85 (I): CA 57.923 57.923 59.101 -1.178 RESID 85 (I): CB 40.072 40.072 42.408 -2.336 RESID 85 (I): H 8.785 8.785 8.844 -0.059 RESID 86 (R): N 116.240 116.240 116.476 -0.236 RESID 86 (R): HA 5.223 5.223 5.240 -0.017 RESID 86 (R): C 171.571 171.571 174.691 -3.120 RESID 86 (R): CA 52.830 52.830 54.147 -1.317 RESID 86 (R): CB 31.905 31.905 34.213 -2.308 RESID 86 (R): H 9.004 9.004 8.672 0.332 RESID 87 (F): N 123.240 123.240 119.724 3.516 RESID 87 (F): HA 5.283 5.283 6.004 -0.721 RESID 87 (F): C 170.766 170.766 175.340 -4.574 RESID 87 (F): CA 53.640 53.640 55.325 -1.685 RESID 87 (F): CB 39.828 39.828 42.530 -2.702 RESID 87 (F): H 9.078 9.078 9.250 -0.172 RESID 88 (M): N 129.716 129.716 121.341 8.375 RESID 88 (M): HA 5.645 5.645 5.962 -0.317 RESID 88 (M): C 170.510 170.510 174.414 -3.904 RESID 88 (M): CA 50.807 50.807 54.217 -3.410 RESID 88 (M): CB 37.032 37.032 37.501 -0.469 RESID 88 (M): H 8.668 8.668 9.468 -0.800 RESID 89 (I): N 124.543 124.543 123.879 0.664 RESID 89 (I): HA 4.319 4.319 4.924 -0.605 RESID 89 (I): C 170.827 170.827 174.027 -3.200 RESID 89 (I): CA 57.785 57.785 60.265 -2.480 RESID 89 (I): CB 38.731 38.731 42.294 -3.563 RESID 89 (I): H 9.092 9.092 9.420 -0.328 RESID 90 (A): N 128.515 128.515 129.321 -0.806 RESID 90 (A): C 175.845 175.845 176.107 -0.262 RESID 90 (A): CA 46.613 46.613 50.406 -3.793 RESID 90 (A): CB 18.115 18.115 20.139 -2.024 RESID 90 (A): H 8.586 8.586 8.543 0.043 RESID 91 (E): N 121.430 121.430 125.473 -4.043 RESID 91 (E): HA 4.498 4.498 4.568 -0.070 RESID 91 (E): C 173.922 173.922 176.899 -2.977 RESID 91 (E): CA 52.879 52.879 56.295 -3.416 RESID 91 (E): CB 29.600 29.600 31.273 -1.673 RESID 91 (E): H 8.567 8.567 8.932 -0.365 RESID 92 (K): N 117.547 117.547 121.593 -4.046 RESID 92 (K): HA 4.162 4.162 4.612 -0.451 RESID 92 (K): C 174.625 174.625 176.327 -1.702 RESID 92 (K): CA 54.194 54.194 54.100 0.094 RESID 92 (K): CB 30.310 30.310 33.408 -3.098 RESID 92 (K): H 7.811 7.811 7.965 -0.154 RESID 93 (S): N 114.967 114.967 114.970 -0.003 RESID 93 (S): HA 3.991 3.991 4.581 -0.590 RESID 93 (S): C 174.908 174.908 176.562 -1.654 RESID 93 (S): CA 53.457 53.457 57.232 -3.775 RESID 93 (S): CB 61.280 61.280 63.856 -2.576 RESID 93 (S): H 8.003 8.003 8.544 -0.541 RESID 94 (I): N 121.963 121.963 121.514 0.449 RESID 94 (I): HA 4.213 4.213 4.112 0.101 RESID 94 (I): C 173.932 173.932 176.117 -2.185 RESID 94 (I): CA 60.133 60.133 62.965 -2.832 RESID 94 (I): CB 35.695 35.695 37.663 -1.968 RESID 94 (I): H 9.066 9.066 8.707 0.359 RESID 95 (N): N 117.377 117.377 118.748 -1.371 RESID 95 (N): HA 4.888 4.888 4.800 0.088 RESID 95 (N): C 173.552 173.552 175.831 -2.279 RESID 95 (N): CA 48.970 48.970 53.167 -4.197 RESID 95 (N): CB 36.412 36.412 39.214 -2.802 RESID 95 (N): H 8.017 8.017 8.237 -0.220 RESID 96 (G): N 106.661 106.661 108.818 -2.157 RESID 96 (G): C 170.491 170.491 173.850 -3.359 RESID 96 (G): CA 43.048 43.048 45.839 -2.791 RESID 96 (G): H 7.311 7.311 7.959 -0.648 RESID 97 (V): N 119.605 119.605 121.145 -1.540 RESID 97 (V): HA 4.191 4.191 4.373 -0.182 RESID 97 (V): C 173.482 173.482 176.417 -2.935 RESID 97 (V): CA 58.932 58.932 61.487 -2.555 RESID 97 (V): CB 30.676 30.676 34.041 -3.365 RESID 97 (V): H 7.551 7.551 7.505 0.046 RESID 98 (G): N 115.147 115.147 115.619 -0.472 RESID 98 (G): C 169.827 169.827 173.560 -3.733 RESID 98 (G): CA 42.612 42.612 45.412 -2.800 RESID 98 (G): H 8.655 8.655 8.631 0.024 RESID 99 (D): N 119.229 119.229 121.950 -2.721 RESID 99 (D): HA 4.465 4.465 4.937 -0.472 RESID 99 (D): C 172.259 172.259 176.184 -3.925 RESID 99 (D): CA 50.287 50.287 53.590 -3.303 RESID 99 (D): CB 38.909 38.909 43.545 -4.636 RESID 99 (D): H 8.530 8.530 8.297 0.233 RESID 100 (G): N 109.038 109.038 107.495 1.543 RESID 100 (G): C 167.303 167.303 174.437 -7.134 RESID 100 (G): CA 39.866 39.866 44.666 -4.800 RESID 100 (G): H 8.065 8.065 8.460 -0.395 RESID 101 (E): N 120.180 120.180 119.924 0.256 RESID 101 (E): HA 3.977 3.977 4.017 -0.040 RESID 101 (E): C 173.370 173.370 175.986 -2.616 RESID 101 (E): CA 55.141 55.141 56.474 -1.333 RESID 101 (E): CB 30.889 30.889 29.803 1.085 RESID 101 (E): H 8.192 8.192 8.319 -0.127 RESID 102 (H): N 126.644 126.644 115.329 11.315 RESID 102 (H): HA 5.185 5.185 4.241 0.944 RESID 102 (H): C 174.307 174.307 174.265 0.042 RESID 102 (H): CA 52.679 52.679 55.935 -3.256 RESID 102 (H): CB 33.514 33.514 29.001 4.513 RESID 102 (H): H 9.908 9.908 8.166 1.742 RESID 103 (W): N 125.439 125.439 118.187 7.252 RESID 103 (W): HA 4.816 4.816 5.382 -0.566 RESID 103 (W): C 173.005 173.005 175.193 -2.188 RESID 103 (W): CA 54.621 54.621 56.736 -2.115 RESID 103 (W): CB 28.956 28.956 33.326 -4.370 RESID 103 (W): H 9.098 9.098 8.558 0.540 RESID 104 (V): N 113.640 113.640 115.872 -2.232 RESID 104 (V): HA 5.936 5.936 5.725 0.211 RESID 104 (V): C 173.157 173.157 173.720 -0.563 RESID 104 (V): CA 57.046 57.046 59.224 -2.179 RESID 104 (V): CB 35.223 35.223 35.871 -0.648 RESID 104 (V): H 10.072 10.072 9.438 0.634 RESID 105 (Y): N 123.214 123.214 123.004 0.210 RESID 105 (Y): HA 4.445 4.445 4.726 -0.281 RESID 105 (Y): C 171.718 171.718 173.262 -1.544 RESID 105 (Y): CA 56.486 56.486 57.336 -0.850 RESID 105 (Y): CB 40.749 40.749 41.010 -0.261 RESID 105 (Y): H 9.042 9.042 8.723 0.319 RESID 106 (S): N 123.621 123.621 121.724 1.897 RESID 106 (S): HA 5.034 5.034 5.222 -0.188 RESID 106 (S): C 170.101 170.101 172.639 -2.538 RESID 106 (S): CA 56.663 56.663 56.684 -0.021 RESID 106 (S): CB 60.890 60.890 64.744 -3.854 RESID 106 (S): H 7.675 7.675 8.075 -0.400 RESID 107 (I): N 119.859 119.859 118.765 1.094 RESID 107 (I): HA 4.559 4.559 4.500 0.059 RESID 107 (I): C 171.191 171.191 173.316 -2.125 RESID 107 (I): CA 56.820 56.820 58.860 -2.040 RESID 107 (I): CB 39.567 39.567 41.506 -1.939 RESID 107 (I): H 8.755 8.755 8.801 -0.046 RESID 108 (T): N 118.462 118.462 113.219 5.243 RESID 108 (T): HA 4.803 4.803 5.280 -0.477 RESID 108 (T): C 170.167 170.167 172.873 -2.706 RESID 108 (T): CA 56.354 56.354 58.192 -1.838 RESID 108 (T): CB 67.243 67.243 70.561 -3.318 RESID 108 (T): H 8.692 8.692 7.851 0.841 RESID 109 (P): HA 4.181 4.181 4.519 -0.338 RESID 109 (P): C 171.335 171.335 175.198 -3.863 RESID 109 (P): CA 59.664 59.664 62.383 -2.719 RESID 109 (P): CB 29.828 29.828 33.572 -3.744 RESID 110 (D): N 123.374 123.374 117.321 6.053 RESID 110 (D): HA 4.971 4.971 4.849 0.122 RESID 110 (D): C 174.045 174.045 175.525 -1.480 RESID 110 (D): CA 49.837 49.837 52.696 -2.859 RESID 110 (D): CB 40.210 40.210 43.834 -3.624 RESID 110 (D): H 8.965 8.965 8.295 0.670 RESID 111 (S): N 112.070 112.070 113.755 -1.685 RESID 111 (S): HA 4.173 4.173 4.365 -0.192 RESID 111 (S): C 171.582 171.582 173.781 -2.199 RESID 111 (S): CA 58.137 58.137 59.118 -0.981 RESID 111 (S): CB 60.860 60.860 63.443 -2.583 RESID 111 (S): H 8.226 8.226 8.511 -0.285 RESID 112 (S): N 116.702 116.702 115.486 1.216 RESID 112 (S): HA 4.682 4.682 4.574 0.108 RESID 112 (S): C 170.184 170.184 173.009 -2.825 RESID 112 (S): CA 53.779 53.779 57.301 -3.522 RESID 112 (S): CB 62.682 62.682 65.327 -2.645 RESID 112 (S): H 7.869 7.869 7.334 0.535 RESID 113 (W): N 120.476 120.476 122.332 -1.856 RESID 113 (W): HA 4.355 4.355 4.479 -0.124 RESID 113 (W): C 174.499 174.499 176.441 -1.942 RESID 113 (W): CA 56.619 56.619 58.459 -1.840 RESID 113 (W): CB 27.001 27.001 29.561 -2.560 RESID 113 (W): H 8.260 8.260 8.540 -0.280 RESID 114 (K): N 123.347 123.347 126.911 -3.564 RESID 114 (K): HA 4.682 4.682 4.722 -0.040 RESID 114 (K): C 172.549 172.549 175.656 -3.107 RESID 114 (K): CA 52.647 52.647 54.257 -1.610 RESID 114 (K): CB 33.929 33.929 34.072 -0.143 RESID 114 (K): H 8.603 8.603 9.042 -0.439 RESID 115 (T): N 120.692 120.692 123.683 -2.991 RESID 115 (T): HA 5.022 5.022 4.715 0.307 RESID 115 (T): C 171.606 171.606 173.912 -2.306 RESID 115 (T): CA 59.400 59.400 62.357 -2.957 RESID 115 (T): CB 66.700 66.700 69.361 -2.661 RESID 115 (T): H 8.618 8.618 8.683 -0.065 RESID 116 (I): N 132.182 132.182 127.831 4.351 RESID 116 (I): HA 3.942 3.942 4.105 -0.163 RESID 116 (I): C 170.665 170.665 174.719 -4.054 RESID 116 (I): CA 56.163 56.163 58.410 -2.247 RESID 116 (I): CB 33.970 33.970 34.975 -1.005 RESID 116 (I): H 9.357 9.357 8.587 0.770 RESID 117 (E): N 124.224 124.224 126.336 -2.112 RESID 117 (E): HA 4.668 4.668 4.812 -0.144 RESID 117 (E): C 173.180 173.180 175.623 -2.443 RESID 117 (E): CA 51.479 51.479 55.195 -3.716 RESID 117 (E): CB 29.301 29.301 30.718 -1.417 RESID 117 (E): H 7.986 7.986 7.963 0.023 RESID 118 (I): N 125.305 125.305 121.514 3.791 RESID 118 (I): HA 4.207 4.207 4.538 -0.331 RESID 118 (I): C 171.539 171.539 173.714 -2.175 RESID 118 (I): CA 55.340 55.340 57.760 -2.420 RESID 118 (I): CB 37.096 37.096 40.900 -3.804 RESID 118 (I): H 9.208 9.208 8.348 0.860 RESID 119 (P): HA 4.185 4.185 4.676 -0.491 RESID 119 (P): C 176.546 176.546 177.349 -0.803 RESID 119 (P): CA 59.165 59.165 62.834 -3.669 RESID 119 (P): CB 28.703 28.703 31.728 -3.025 RESID 120 (F): N 124.941 124.941 115.882 9.059 RESID 120 (F): HA 4.835 4.835 4.133 0.702 RESID 120 (F): C 175.393 175.393 176.644 -1.251 RESID 120 (F): CA 58.828 58.828 60.096 -1.268 RESID 120 (F): CB 34.994 34.994 36.429 -1.435 RESID 120 (F): H 8.057 8.057 8.210 -0.153 RESID 121 (S): N 110.582 110.582 115.844 -5.262 RESID 121 (S): HA 4.428 4.428 4.305 0.123 RESID 121 (S): C 173.065 173.065 174.891 -1.826 RESID 121 (S): CA 57.242 57.242 60.391 -3.149 RESID 121 (S): CB 60.389 60.389 62.869 -2.480 RESID 121 (S): H 8.238 8.238 7.937 0.301 RESID 122 (S): N 117.167 117.167 115.995 1.172 RESID 122 (S): HA 4.720 4.720 4.402 0.318 RESID 122 (S): C 172.145 172.145 174.290 -2.145 RESID 122 (S): CA 57.380 57.380 59.480 -2.100 RESID 122 (S): CB 61.330 61.330 62.861 -1.531 RESID 122 (S): H 8.407 8.407 7.924 0.483 RESID 123 (F): N 119.784 119.784 121.857 -2.073 RESID 123 (F): HA 4.438 4.438 4.946 -0.508 RESID 123 (F): C 173.487 173.487 176.632 -3.145 RESID 123 (F): CA 58.515 58.515 60.408 -1.893 RESID 123 (F): CB 38.214 38.214 39.820 -1.606 RESID 123 (F): H 7.663 7.663 7.595 0.068 RESID 124 (R): N 120.152 120.152 120.855 -0.703 RESID 124 (R): HA 5.152 5.152 5.025 0.127 RESID 124 (R): C 172.303 172.303 174.800 -2.497 RESID 124 (R): CA 50.922 50.922 54.472 -3.550 RESID 124 (R): CB 30.461 30.461 34.643 -4.182 RESID 124 (R): H 9.095 9.095 9.483 -0.388 RESID 125 (R): N 126.671 126.671 122.014 4.657 RESID 125 (R): HA 2.688 2.688 4.457 -1.769 RESID 125 (R): C 174.177 174.177 175.434 -1.257 RESID 125 (R): CA 54.626 54.626 54.401 0.225 RESID 125 (R): CB 27.081 27.081 30.794 -3.713 RESID 125 (R): H 8.485 8.485 8.451 0.034 RESID 126 (R): N 126.533 126.533 121.936 4.597 RESID 126 (R): HA 3.742 3.742 4.210 -0.468 RESID 126 (R): C 173.837 173.837 176.087 -2.250 RESID 126 (R): CA 55.420 55.420 56.447 -1.028 RESID 126 (R): CB 29.413 29.413 30.413 -1.000 RESID 126 (R): H 7.756 7.756 8.341 -0.585 RESID 127 (L): N 124.291 124.291 121.286 3.005 RESID 127 (L): HA 4.411 4.411 4.368 0.043 RESID 127 (L): C 175.632 175.632 177.778 -2.146 RESID 127 (L): CA 52.824 52.824 56.386 -3.562 RESID 127 (L): CB 40.994 40.994 42.177 -1.183 RESID 127 (L): H 8.746 8.746 8.247 0.499 RESID 128 (D): N 116.139 116.139 116.557 -0.418 RESID 128 (D): HA 4.346 4.346 4.649 -0.303 RESID 128 (D): C 172.299 172.299 176.169 -3.870 RESID 128 (D): CA 52.295 52.295 54.347 -2.052 RESID 128 (D): CB 36.198 36.198 41.408 -5.210 RESID 128 (D): H 8.923 8.923 8.078 0.845 RESID 129 (Y): N 119.358 119.358 123.396 -4.038 RESID 129 (Y): HA 4.158 4.158 4.651 -0.493 RESID 129 (Y): C 169.718 169.718 174.001 -4.283 RESID 129 (Y): CA 56.097 56.097 56.897 -0.800 RESID 129 (Y): CB 38.202 38.202 36.957 1.245 RESID 129 (Y): H 6.808 6.808 8.021 -1.213 RESID 130 (Q): N 121.192 121.192 126.283 -5.091 RESID 130 (Q): HA 3.665 3.665 4.644 -0.979 RESID 130 (Q): C 170.005 170.005 173.930 -3.925 RESID 130 (Q): CA 49.525 49.525 52.688 -3.163 RESID 130 (Q): CB 29.471 29.471 31.073 -1.602 RESID 130 (Q): H 6.138 6.138 7.791 -1.653 RESID 132 (P): HA 4.202 4.202 4.505 -0.303 RESID 132 (P): C 175.618 175.618 176.678 -1.060 RESID 132 (P): CA 61.875 61.875 63.636 -1.762 RESID 132 (P): CB 28.813 28.813 32.471 -3.658 RESID 133 (G): N 104.622 104.622 108.314 -3.692 RESID 133 (G): C 170.992 170.992 173.370 -2.378 RESID 133 (G): CA 42.218 42.218 44.701 -2.483 RESID 133 (G): H 8.204 8.204 8.396 -0.192 RESID 134 (Q): N 116.451 116.451 117.211 -0.760 RESID 134 (Q): HA 4.167 4.167 4.800 -0.633 RESID 134 (Q): C 172.738 172.738 175.317 -2.579 RESID 134 (Q): CA 53.658 53.658 52.767 0.891 RESID 134 (Q): CB 24.577 24.577 31.387 -6.810 RESID 134 (Q): H 7.066 7.066 7.464 -0.398 RESID 135 (D): N 118.307 118.307 119.625 -1.318 RESID 135 (D): HA 4.153 4.153 4.456 -0.303 RESID 135 (D): C 174.168 174.168 176.228 -2.060 RESID 135 (D): CA 51.528 51.528 55.423 -3.895 RESID 135 (D): CB 36.519 36.519 41.525 -5.005 RESID 135 (D): H 8.722 8.722 8.229 0.493 RESID 136 (M): N 114.437 114.437 119.189 -4.752 RESID 136 (M): HA 3.852 3.852 4.703 -0.851 RESID 136 (M): C 174.110 174.110 176.262 -2.152 RESID 136 (M): CA 54.294 54.294 54.564 -0.270 RESID 136 (M): CB 29.105 29.105 33.584 -4.479 RESID 136 (M): H 7.380 7.380 7.895 -0.515 RESID 137 (S): N 118.197 118.197 115.835 2.362 RESID 137 (S): HA 4.183 4.183 4.418 -0.235 RESID 137 (S): C 174.679 174.679 176.264 -1.585 RESID 137 (S): CA 57.691 57.691 59.348 -1.657 RESID 137 (S): CB 62.156 62.156 64.070 -1.914 RESID 137 (S): H 9.002 9.002 8.254 0.748 RESID 138 (G): N 114.627 114.627 111.582 3.045 RESID 138 (G): C 170.740 170.740 173.557 -2.817 RESID 138 (G): CA 44.014 44.014 45.780 -1.766 RESID 138 (G): H 10.464 10.464 8.491 1.973 RESID 139 (T): N 112.487 112.487 111.264 1.223 RESID 139 (T): HA 4.316 4.316 4.446 -0.130 RESID 139 (T): C 167.706 167.706 173.277 -5.571 RESID 139 (T): CA 56.872 56.872 59.552 -2.680 RESID 139 (T): CB 68.681 68.681 71.651 -2.970 RESID 139 (T): H 8.316 8.316 7.753 0.563 RESID 140 (L): N 129.766 129.766 124.354 5.412 RESID 140 (L): HA 3.541 3.541 4.237 -0.696 RESID 140 (L): C 171.936 171.936 175.508 -3.572 RESID 140 (L): CA 50.995 50.995 54.016 -3.021 RESID 140 (L): CB 35.512 35.512 41.581 -6.069 RESID 140 (L): H 7.781 7.781 7.784 -0.003 RESID 141 (D): N 132.063 132.063 128.671 3.392 RESID 141 (D): HA 4.484 4.484 4.752 -0.268 RESID 141 (D): C 171.901 171.901 175.587 -3.686 RESID 141 (D): CA 51.431 51.431 53.410 -1.979 RESID 141 (D): CB 38.219 38.219 42.498 -4.279 RESID 141 (D): H 8.954 8.954 9.030 -0.076 RESID 142 (L): N 122.475 122.475 122.780 -0.305 RESID 142 (L): HA 3.540 3.540 4.085 -0.545 RESID 142 (L): C 172.708 172.708 176.384 -3.676 RESID 142 (L): CA 53.629 53.629 55.027 -1.398 RESID 142 (L): CB 39.628 39.628 41.706 -2.078 RESID 142 (L): H 7.702 7.702 8.583 -0.881 RESID 143 (D): N 112.399 112.399 115.296 -2.897 RESID 143 (D): HA 4.718 4.718 4.645 0.073 RESID 143 (D): C 173.424 173.424 176.134 -2.710 RESID 143 (D): CA 50.882 50.882 54.841 -3.959 RESID 143 (D): CB 37.017 37.017 40.944 -3.927 RESID 143 (D): H 8.253 8.253 8.083 0.170 RESID 144 (N): N 120.693 120.693 117.081 3.612 RESID 144 (N): HA 4.881 4.881 4.830 0.051 RESID 144 (N): C 171.019 171.019 173.033 -2.014 RESID 144 (N): CA 49.153 49.153 53.264 -4.111 RESID 144 (N): CB 37.920 37.920 41.165 -3.245 RESID 144 (N): H 7.681 7.681 7.414 0.267 RESID 145 (I): N 122.946 122.946 122.586 0.360 RESID 145 (I): HA 3.597 3.597 4.648 -1.051 RESID 145 (I): C 172.200 172.200 175.016 -2.816 RESID 145 (I): CA 57.637 57.637 58.522 -0.885 RESID 145 (I): CB 32.982 32.982 40.656 -7.674 RESID 145 (I): H 8.703 8.703 7.837 0.866 RESID 146 (D): N 125.274 125.274 124.922 0.352 RESID 146 (D): HA 4.431 4.431 4.620 -0.189 RESID 146 (D): C 172.775 172.775 175.673 -2.898 RESID 146 (D): CA 53.026 53.026 56.699 -3.673 RESID 146 (D): CB 43.625 43.625 43.115 0.510 RESID 146 (D): H 9.194 9.194 9.064 0.130 RESID 147 (S): N 108.415 108.415 109.466 -1.051 RESID 147 (S): HA 4.851 4.851 5.059 -0.208 RESID 147 (S): C 169.692 169.692 172.591 -2.899 RESID 147 (S): CA 54.325 54.325 57.407 -3.082 RESID 147 (S): CB 62.346 62.346 66.079 -3.733 RESID 147 (S): H 7.765 7.765 7.535 0.230 RESID 148 (I): N 109.704 109.704 115.671 -5.967 RESID 148 (I): HA 5.463 5.463 5.295 0.168 RESID 148 (I): C 171.705 171.705 174.314 -2.609 RESID 148 (I): CA 56.312 56.312 59.340 -3.028 RESID 148 (I): CB 38.556 38.556 41.165 -2.609 RESID 148 (I): H 7.831 7.831 8.128 -0.297 RESID 149 (H): N 118.204 118.204 123.220 -5.016 RESID 149 (H): HA 6.324 6.324 5.415 0.909 RESID 149 (H): C 174.039 174.039 174.435 -0.396 RESID 149 (H): CA 51.670 51.670 54.221 -2.551 RESID 149 (H): CB 33.792 33.792 33.506 0.286 RESID 149 (H): H 9.155 9.155 9.218 -0.063 RESID 150 (F): N 116.683 116.683 122.621 -5.938 RESID 150 (F): HA 5.295 5.295 5.343 -0.048 RESID 150 (F): C 172.559 172.559 174.867 -2.308 RESID 150 (F): CA 56.294 56.294 55.279 1.015 RESID 150 (F): CB 39.053 39.053 40.087 -1.034 RESID 150 (F): H 8.623 8.623 9.268 -0.645 RESID 151 (M): N 119.683 119.683 120.126 -0.443 RESID 151 (M): HA 4.459 4.459 5.288 -0.829 RESID 151 (M): C 170.023 170.023 174.876 -4.853 RESID 151 (M): CA 51.942 51.942 54.237 -2.296 RESID 151 (M): CB 34.707 34.707 38.274 -3.567 RESID 151 (M): H 9.610 9.610 9.334 0.276 RESID 152 (Y): N 116.891 116.891 118.625 -1.734 RESID 152 (Y): HA 3.877 3.877 3.531 0.346 RESID 152 (Y): C 171.384 171.384 174.273 -2.889 RESID 152 (Y): CA 55.106 55.106 56.562 -1.456 RESID 152 (Y): CB 36.669 36.669 37.093 -0.423 RESID 152 (Y): H 6.114 6.114 8.525 -2.411 RESID 153 (A): N 121.133 121.133 126.878 -5.745 RESID 153 (A): HA 3.950 3.950 4.004 -0.054 RESID 153 (A): C 173.685 173.685 176.113 -2.428 RESID 153 (A): CA 48.918 48.918 52.402 -3.484 RESID 153 (A): CB 19.782 19.782 19.758 0.024 RESID 153 (A): H 9.909 9.909 8.598 1.311 RESID 154 (N): N 114.548 114.548 114.631 -0.083 RESID 154 (N): HA 4.997 4.997 4.762 0.235 RESID 154 (N): C 173.122 173.122 175.340 -2.218 RESID 154 (N): CA 49.762 49.762 51.909 -2.147 RESID 154 (N): CB 36.515 36.515 39.991 -3.476 RESID 154 (N): H 7.961 7.961 7.697 0.264 RESID 155 (N): N 116.529 116.529 117.711 -1.182 RESID 155 (N): HA 4.729 4.729 4.790 -0.061 RESID 155 (N): C 172.429 172.429 175.019 -2.590 RESID 155 (N): CA 50.297 50.297 53.511 -3.214 RESID 155 (N): CB 35.044 35.044 38.171 -3.127 RESID 155 (N): H 8.504 8.504 8.668 -0.164 RESID 156 (K): N 119.037 119.037 120.113 -1.076 RESID 156 (K): HA 4.542 4.542 4.716 -0.174 RESID 156 (K): C 173.806 173.806 175.668 -1.862 RESID 156 (K): CA 53.672 53.672 54.812 -1.140 RESID 156 (K): CB 30.240 30.240 34.533 -4.293 RESID 156 (K): H 8.163 8.163 7.911 0.252 RESID 157 (S): N 115.687 115.687 114.061 1.626 RESID 157 (S): HA 4.846 4.846 4.917 -0.071 RESID 157 (S): C 169.662 169.662 174.051 -4.389 RESID 157 (S): CA 55.522 55.522 57.922 -2.400 RESID 157 (S): CB 62.860 62.860 64.659 -1.799 RESID 157 (S): H 8.170 8.170 8.400 -0.230 RESID 158 (G): N 108.011 108.011 108.577 -0.566 RESID 158 (G): C 168.077 168.077 171.336 -3.259 RESID 158 (G): CA 43.379 43.379 45.402 -2.023 RESID 158 (G): H 6.737 6.737 8.693 -1.956 RESID 159 (K): N 116.527 116.527 121.950 -5.423 RESID 159 (K): HA 5.322 5.322 5.092 0.230 RESID 159 (K): C 172.738 172.738 175.099 -2.361 RESID 159 (K): CA 52.823 52.823 54.451 -1.628 RESID 159 (K): CB 34.410 34.410 35.123 -0.713 RESID 159 (K): H 7.692 7.692 8.365 -0.673 RESID 160 (F): N 121.737 121.737 119.934 1.803 RESID 160 (F): HA 5.307 5.307 5.208 0.099 RESID 160 (F): C 167.848 167.848 172.683 -4.835 RESID 160 (F): CA 53.005 53.005 56.203 -3.198 RESID 160 (F): CB 38.936 38.936 42.000 -3.064 RESID 160 (F): H 8.645 8.645 8.546 0.099 RESID 161 (V): N 119.613 119.613 114.297 5.316 RESID 161 (V): HA 5.163 5.163 5.391 -0.228 RESID 161 (V): C 170.425 170.425 174.210 -3.785 RESID 161 (V): CA 56.417 56.417 59.302 -2.885 RESID 161 (V): CB 31.741 31.741 34.680 -2.939 RESID 161 (V): H 9.139 9.139 9.025 0.114 RESID 162 (V): N 121.100 121.100 121.809 -0.709 RESID 162 (V): HA 5.772 5.772 5.476 0.296 RESID 162 (V): C 170.672 170.672 173.831 -3.159 RESID 162 (V): CA 55.473 55.473 60.014 -4.541 RESID 162 (V): CB 33.586 33.586 36.018 -2.432 RESID 162 (V): H 8.260 8.260 8.740 -0.480 RESID 163 (D): N 119.011 119.011 124.413 -5.402 RESID 163 (D): HA 5.400 5.400 5.350 0.050 RESID 163 (D): C 172.263 172.263 174.945 -2.682 RESID 163 (D): CA 49.125 49.125 52.776 -3.651 RESID 163 (D): CB 42.234 42.234 44.513 -2.279 RESID 163 (D): H 9.062 9.062 9.144 -0.082 RESID 164 (N): N 117.226 117.226 114.951 2.275 RESID 164 (N): HA 4.477 4.477 4.565 -0.088 RESID 164 (N): C 170.700 170.700 174.510 -3.810 RESID 164 (N): CA 52.415 52.415 54.808 -2.393 RESID 164 (N): CB 35.103 35.103 37.114 -2.011 RESID 164 (N): H 9.715 9.715 9.060 0.655 RESID 165 (I): N 118.386 118.386 120.345 -1.959 RESID 165 (I): HA 5.254 5.254 4.378 0.876 RESID 165 (I): C 173.072 173.072 175.102 -2.030 RESID 165 (I): CA 58.897 58.897 62.015 -3.118 RESID 165 (I): CB 34.943 34.943 36.944 -2.001 RESID 165 (I): H 8.526 8.526 7.899 0.627 RESID 166 (K): N 127.554 127.554 125.726 1.828 RESID 166 (K): HA 4.978 4.978 4.901 0.077 RESID 166 (K): C 170.066 170.066 174.668 -4.602 RESID 166 (K): CA 52.194 52.194 54.251 -2.057 RESID 166 (K): CB 34.833 34.833 36.638 -1.805 RESID 166 (K): H 9.791 9.791 8.641 1.150 RESID 167 (L): N 120.406 120.406 121.780 -1.374 RESID 167 (L): HA 4.620 4.620 5.034 -0.414 RESID 167 (L): C 173.552 173.552 176.579 -3.027 RESID 167 (L): CA 50.392 50.392 54.374 -3.982 RESID 167 (L): CB 40.368 40.368 43.544 -3.176 RESID 167 (L): H 8.376 8.376 8.779 -0.403 RESID 168 (I): N 116.200 116.200 119.859 -3.659 RESID 168 (I): HA 4.806 4.806 4.899 -0.093 RESID 168 (I): C 173.581 173.581 175.038 -1.457 RESID 168 (I): CA 57.129 57.129 60.153 -3.024 RESID 168 (I): CB 38.594 38.594 42.354 -3.760 RESID 168 (I): H 8.332 8.332 8.963 -0.631 RESID 169 (G): N 113.856 113.856 112.323 1.533 RESID 169 (G): C 169.165 169.165 173.523 -4.358 RESID 169 (G): CA 42.752 42.752 43.423 -0.672 RESID 169 (G): H 8.731 8.731 8.733 -0.002 RESID 170 (A): N 123.523 123.523 121.393 2.130 RESID 170 (A): HA 4.104 4.104 4.368 -0.264 RESID 170 (A): C 175.017 175.017 177.521 -2.504 RESID 170 (A): CA 49.114 49.114 52.415 -3.301 RESID 170 (A): CB 16.804 16.804 19.417 -2.613 RESID 170 (A): H 8.240 8.240 8.353 -0.113 RESID 171 (L): N 122.226 122.226 116.641 5.585 RESID 171 (L): HA 4.182 4.182 4.737 -0.555 RESID 171 (L): C 174.354 174.354 175.746 -1.392 RESID 171 (L): CA 52.417 52.417 54.744 -2.327 RESID 171 (L): CB 39.826 39.826 42.261 -2.435 RESID 171 (L): H 8.044 8.044 8.328 -0.284 N HA C CA CB H RESID 5 (V): -0.447 0.164 -4.063 -4.910 -2.592 -0.778 RESID 6 (G): -3.335 ----- -2.809 -2.942 ----- -0.586 RESID 7 (E): -1.233 0.116 -1.749 -2.678 -2.323 -0.046 RESID 8 (K): -0.126 -0.206 -2.687 -2.618 -2.230 -0.455 RESID 9 (M): 4.480 -0.089 -1.921 -2.782 -4.586 0.353 RESID 10 (L): 10.861 -0.113 -1.373 -1.778 -3.633 1.469 RESID 11 (D): -2.078 -0.127 -3.133 -1.100 -3.595 0.120 RESID 12 (D): 0.450 -0.182 -1.893 -2.742 -3.660 -0.764 RESID 13 (F): 0.685 -0.194 -3.510 -0.442 -4.753 1.102 RESID 14 (E): -5.059 0.621 -2.326 -5.399 -5.144 -0.290 RESID 15 (G): 3.828 ----- -1.560 -3.257 ----- 0.420 RESID 16 (V): 3.129 0.313 -2.752 -3.578 -2.716 -0.221 RESID 17 (L): -4.355 -0.050 -2.088 -2.430 -2.601 -0.283 RESID 18 (N): 4.561 0.152 -2.701 -1.618 -0.807 1.406 RESID 19 (W): 0.083 -0.234 -2.044 -0.935 -4.809 -0.570 RESID 20 (G): 1.354 ----- -2.986 -3.520 ----- 0.474 RESID 21 (S): -5.245 0.638 -3.757 -3.016 -0.605 0.738 RESID 22 (Y): -1.816 0.161 -3.215 -2.966 -2.611 0.016 RESID 23 (S): -6.152 -0.884 -3.318 -1.578 -5.266 -0.196 RESID 24 (G): -3.029 ----- -2.937 -2.419 ----- -0.759 RESID 25 (E): -2.795 0.040 -3.642 -3.785 -2.744 0.045 RESID 26 (G): 4.354 ----- -2.821 -1.699 ----- -0.049 RESID 27 (A): 0.057 0.075 -2.131 -3.139 -3.256 -0.389 RESID 28 (K): -0.687 -0.056 -3.701 -2.957 -2.450 0.309 RESID 29 (V): -2.968 0.659 -5.004 -3.174 -3.381 -0.359 RESID 30 (S): -0.188 0.093 -2.310 -3.786 -1.294 0.563 RESID 31 (T): -6.074 0.492 -2.496 -4.761 0.069 0.310 RESID 32 (K): -7.036 -0.156 -3.280 -1.711 -1.556 -0.388 RESID 33 (I): 0.944 0.038 -2.927 -3.383 -4.089 0.062 RESID 34 (V): -1.431 0.012 -2.604 -2.812 -1.207 -0.512 RESID 35 (S): -1.568 -0.361 -3.565 -1.179 -2.771 -0.252 RESID 36 (G): 0.928 ----- -3.811 -3.677 ----- 0.744 RESID 37 (K): 10.157 -0.461 -1.737 -2.465 -3.067 0.714 RESID 38 (T): -2.047 -0.213 -2.967 -4.005 -2.731 -0.686 RESID 39 (G): ----- ----- -2.211 -2.548 ----- ----- RESID 40 (N): 6.249 -0.118 -2.036 -3.391 -2.502 1.828 RESID 41 (G): 3.807 ----- -5.395 -2.932 ----- 0.674 RESID 42 (M): -0.159 -0.478 -2.575 -2.766 -3.340 -0.506 RESID 43 (E): 3.089 -0.659 -2.119 -2.515 -3.960 0.204 RESID 44 (V): 7.313 -0.664 -3.058 -1.557 -6.310 0.041 RESID 45 (S): 0.652 0.270 -2.714 -4.313 -2.228 0.409 RESID 46 (Y): -3.542 0.413 -4.206 -4.419 -2.146 -0.445 RESID 47 (T): -2.956 0.036 -2.808 -3.700 -1.482 0.079 RESID 48 (G): -0.516 ----- -2.539 -2.283 ----- -0.813 RESID 49 (T): -4.936 0.106 -3.157 -2.771 -2.081 0.281 RESID 50 (T): 1.818 -0.308 -2.279 -1.056 -2.634 -0.033 RESID 51 (D): -0.521 0.003 -2.533 -1.758 -2.575 0.665 RESID 52 (G): -0.674 ----- -2.782 -1.990 ----- -0.342 RESID 53 (Y): -0.186 -0.171 -3.880 -4.193 -1.516 -0.706 RESID 54 (W): -4.952 -0.525 -3.560 -3.757 -3.523 -1.562 RESID 55 (G): 0.812 ----- -4.657 -2.683 ----- -0.486 RESID 56 (T): -0.497 1.079 -2.432 -4.098 -2.284 0.385 RESID 57 (V): -0.711 0.560 -5.298 -4.803 -1.727 1.003 RESID 58 (Y): 2.983 0.060 -1.913 -4.766 -6.401 -0.309 RESID 59 (S): 1.137 -0.491 -3.375 -1.403 -3.770 -0.230 RESID 60 (L): -3.313 -0.697 -1.811 -3.558 -2.988 -0.698 RESID 61 (P): ----- 0.058 -2.626 -3.236 -2.788 ----- RESID 62 (D): -1.081 -0.053 -2.560 -2.456 -3.034 -1.151 RESID 63 (G): 5.400 ----- -3.266 -1.384 ----- -0.292 RESID 64 (D): -6.925 -0.152 -0.787 -2.026 -5.127 -0.309 RESID 65 (W): 5.806 -0.261 -4.310 -4.026 -3.499 0.413 RESID 66 (S): -4.805 -0.359 ----- -2.204 -2.161 -0.055 RESID 67 (K): ----- ----- -2.998 ----- ----- ----- RESID 68 (W): 1.070 -0.188 -3.880 -2.864 3.634 -0.360 RESID 69 (L): ----- ----- -0.580 -2.433 3.450 ----- RESID 70 (K): 1.092 -0.874 -4.865 -3.817 -2.201 0.482 RESID 71 (I): -0.444 0.120 -4.687 -4.048 -3.166 -1.110 RESID 72 (S): 2.809 0.265 -2.873 -4.143 -1.699 0.394 RESID 73 (F): -2.899 -0.431 -2.979 -1.888 -3.005 -0.351 RESID 74 (D): 0.529 0.337 -1.293 -3.313 -4.100 -0.019 RESID 75 (I): -0.691 0.698 -2.103 -2.145 -0.914 0.509 RESID 76 (K): -2.455 -0.247 -2.227 -1.150 -3.973 -0.521 RESID 77 (S): 0.094 -0.330 -2.742 -2.429 -2.330 0.409 RESID 78 (V): -4.243 -0.067 -3.120 -2.493 -2.374 -0.607 RESID 79 (D): -0.842 0.010 -3.570 -4.797 -3.166 0.326 RESID 80 (G): 0.105 ----- -3.053 -1.702 ----- 0.251 RESID 81 (S): -1.533 -0.109 -3.447 -2.214 -2.409 -0.379 RESID 82 (A): 0.097 0.267 -3.773 -1.870 -1.633 -0.084 RESID 83 (N): 0.624 0.402 -4.049 -4.190 -0.530 0.640 RESID 84 (E): 2.673 -0.326 -4.642 -1.936 -2.190 -0.405 RESID 85 (I): -3.012 -0.278 -1.718 -1.178 -2.336 -0.059 RESID 86 (R): -0.236 -0.017 -3.120 -1.317 -2.308 0.332 RESID 87 (F): 3.516 -0.721 -4.574 -1.685 -2.702 -0.172 RESID 88 (M): 8.375 -0.317 -3.904 -3.410 -0.469 -0.800 RESID 89 (I): 0.664 -0.605 -3.200 -2.480 -3.563 -0.328 RESID 90 (A): -0.806 ----- -0.262 -3.793 -2.024 0.043 RESID 91 (E): -4.043 -0.070 -2.977 -3.416 -1.673 -0.365 RESID 92 (K): -4.046 -0.451 -1.702 0.094 -3.098 -0.154 RESID 93 (S): -0.003 -0.590 -1.654 -3.775 -2.576 -0.541 RESID 94 (I): 0.449 0.101 -2.185 -2.832 -1.968 0.359 RESID 95 (N): -1.371 0.088 -2.279 -4.197 -2.802 -0.220 RESID 96 (G): -2.157 ----- -3.359 -2.791 ----- -0.648 RESID 97 (V): -1.540 -0.182 -2.935 -2.555 -3.365 0.046 RESID 98 (G): -0.472 ----- -3.733 -2.800 ----- 0.024 RESID 99 (D): -2.721 -0.472 -3.925 -3.303 -4.636 0.233 RESID 100 (G): 1.543 ----- -7.134 -4.800 ----- -0.395 RESID 101 (E): 0.256 -0.040 -2.616 -1.333 1.085 -0.127 RESID 102 (H): 11.315 0.944 0.042 -3.256 4.513 1.742 RESID 103 (W): 7.252 -0.566 -2.188 -2.115 -4.370 0.540 RESID 104 (V): -2.232 0.211 -0.563 -2.179 -0.648 0.634 RESID 105 (Y): 0.210 -0.281 -1.544 -0.850 -0.261 0.319 RESID 106 (S): 1.897 -0.188 -2.538 -0.021 -3.854 -0.400 RESID 107 (I): 1.094 0.059 -2.125 -2.040 -1.939 -0.046 RESID 108 (T): 5.243 -0.477 -2.706 -1.838 -3.318 0.841 RESID 109 (P): ----- -0.338 -3.863 -2.719 -3.744 ----- RESID 110 (D): 6.053 0.122 -1.480 -2.859 -3.624 0.670 RESID 111 (S): -1.685 -0.192 -2.199 -0.981 -2.583 -0.285 RESID 112 (S): 1.216 0.108 -2.825 -3.522 -2.645 0.535 RESID 113 (W): -1.856 -0.124 -1.942 -1.840 -2.560 -0.280 RESID 114 (K): -3.564 -0.040 -3.107 -1.610 -0.143 -0.439 RESID 115 (T): -2.991 0.307 -2.306 -2.957 -2.661 -0.065 RESID 116 (I): 4.351 -0.163 -4.054 -2.247 -1.005 0.770 RESID 117 (E): -2.112 -0.144 -2.443 -3.716 -1.417 0.023 RESID 118 (I): 3.791 -0.331 -2.175 -2.420 -3.804 0.860 RESID 119 (P): ----- -0.491 -0.803 -3.669 -3.025 ----- RESID 120 (F): 9.059 0.702 -1.251 -1.268 -1.435 -0.153 RESID 121 (S): -5.262 0.123 -1.826 -3.149 -2.480 0.301 RESID 122 (S): 1.172 0.318 -2.145 -2.100 -1.531 0.483 RESID 123 (F): -2.073 -0.508 -3.145 -1.893 -1.606 0.068 RESID 124 (R): -0.703 0.127 -2.497 -3.550 -4.182 -0.388 RESID 125 (R): 4.657 -1.769 -1.257 0.225 -3.713 0.034 RESID 126 (R): 4.597 -0.468 -2.250 -1.028 -1.000 -0.585 RESID 127 (L): 3.005 0.043 -2.146 -3.562 -1.183 0.499 RESID 128 (D): -0.418 -0.303 -3.870 -2.052 -5.210 0.845 RESID 129 (Y): -4.038 -0.493 -4.283 -0.800 1.245 -1.213 RESID 130 (Q): -5.091 -0.979 -3.925 -3.163 -1.602 -1.653 RESID 132 (P): ----- -0.303 -1.060 -1.762 -3.658 ----- RESID 133 (G): -3.692 ----- -2.378 -2.483 ----- -0.192 RESID 134 (Q): -0.760 -0.633 -2.579 0.891 -6.810 -0.398 RESID 135 (D): -1.318 -0.303 -2.060 -3.895 -5.005 0.493 RESID 136 (M): -4.752 -0.851 -2.152 -0.270 -4.479 -0.515 RESID 137 (S): 2.362 -0.235 -1.585 -1.657 -1.914 0.748 RESID 138 (G): 3.045 ----- -2.817 -1.766 ----- 1.973 RESID 139 (T): 1.223 -0.130 -5.571 -2.680 -2.970 0.563 RESID 140 (L): 5.412 -0.696 -3.572 -3.021 -6.069 -0.003 RESID 141 (D): 3.392 -0.268 -3.686 -1.979 -4.279 -0.076 RESID 142 (L): -0.305 -0.545 -3.676 -1.398 -2.078 -0.881 RESID 143 (D): -2.897 0.073 -2.710 -3.959 -3.927 0.170 RESID 144 (N): 3.612 0.051 -2.014 -4.111 -3.245 0.267 RESID 145 (I): 0.360 -1.051 -2.816 -0.885 -7.674 0.866 RESID 146 (D): 0.352 -0.189 -2.898 -3.673 0.510 0.130 RESID 147 (S): -1.051 -0.208 -2.899 -3.082 -3.733 0.230 RESID 148 (I): -5.967 0.168 -2.609 -3.028 -2.609 -0.297 RESID 149 (H): -5.016 0.909 -0.396 -2.551 0.286 -0.063 RESID 150 (F): -5.938 -0.048 -2.308 1.015 -1.034 -0.645 RESID 151 (M): -0.443 -0.829 -4.853 -2.296 -3.567 0.276 RESID 152 (Y): -1.734 0.346 -2.889 -1.456 -0.423 -2.411 RESID 153 (A): -5.745 -0.054 -2.428 -3.484 0.024 1.311 RESID 154 (N): -0.083 0.235 -2.218 -2.147 -3.476 0.264 RESID 155 (N): -1.182 -0.061 -2.590 -3.214 -3.127 -0.164 RESID 156 (K): -1.076 -0.174 -1.862 -1.140 -4.293 0.252 RESID 157 (S): 1.626 -0.071 -4.389 -2.400 -1.799 -0.230 RESID 158 (G): -0.566 ----- -3.259 -2.023 ----- -1.956 RESID 159 (K): -5.423 0.230 -2.361 -1.628 -0.713 -0.673 RESID 160 (F): 1.803 0.099 -4.835 -3.198 -3.064 0.099 RESID 161 (V): 5.316 -0.228 -3.785 -2.885 -2.939 0.114 RESID 162 (V): -0.709 0.296 -3.159 -4.541 -2.432 -0.480 RESID 163 (D): -5.402 0.050 -2.682 -3.651 -2.279 -0.082 RESID 164 (N): 2.275 -0.088 -3.810 -2.393 -2.011 0.655 RESID 165 (I): -1.959 0.876 -2.030 -3.118 -2.001 0.627 RESID 166 (K): 1.828 0.077 -4.602 -2.057 -1.805 1.150 RESID 167 (L): -1.374 -0.414 -3.027 -3.982 -3.176 -0.403 RESID 168 (I): -3.659 -0.093 -1.457 -3.024 -3.760 -0.631 RESID 169 (G): 1.533 ----- -4.358 -0.672 ----- -0.002 RESID 170 (A): 2.130 -0.264 -2.504 -3.301 -2.613 -0.113 RESID 171 (L): 5.585 -0.555 -1.392 -2.327 -2.435 -0.284 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 160 Average Difference: 0.057 +/- 3.613 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 184 Average Difference: 0.127 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 3.031 ppm Count: 166 Average Difference: 2.827 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 2.862 ppm Count: 166 Average Difference: 2.611 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 3.095 ppm Count: 146 Average Difference: 2.546 +/- 1.766 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 160 Average Difference: -0.001 +/- 0.653 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 124.347 -5.436 RESID 2 (A): HA 4.038 4.038 4.783 -0.745 RESID 2 (A): C 173.886 173.886 175.573 -1.687 RESID 2 (A): CA 48.021 48.021 51.726 -3.705 RESID 2 (A): CB 19.688 19.688 20.764 -1.076 RESID 2 (A): H 9.493 9.493 8.733 0.760 RESID 5 (V): N 119.415 119.415 116.928 2.487 RESID 5 (V): HA 4.069 4.069 4.476 -0.407 RESID 5 (V): C 173.798 173.798 176.414 -2.616 RESID 5 (V): CA 59.682 59.682 61.578 -1.896 RESID 5 (V): CB 29.997 29.997 33.698 -3.701 RESID 5 (V): H 7.656 7.656 8.065 -0.409 RESID 6 (G): N 112.487 112.487 110.681 1.806 RESID 6 (G): C 170.516 170.516 173.080 -2.564 RESID 6 (G): CA 43.067 43.067 45.491 -2.424 RESID 6 (G): H 8.680 8.680 8.665 0.015 RESID 7 (E): N 117.326 117.326 122.690 -5.364 RESID 7 (E): HA 5.244 5.244 5.044 0.200 RESID 7 (E): C 172.529 172.529 174.991 -2.462 RESID 7 (E): CA 52.023 52.023 55.244 -3.221 RESID 7 (E): CB 31.125 31.125 33.494 -2.369 RESID 7 (E): H 7.947 7.947 8.010 -0.063 RESID 8 (K): N 122.590 122.590 125.645 -3.055 RESID 8 (K): HA 4.168 4.168 4.617 -0.449 RESID 8 (K): C 171.730 171.730 174.584 -2.854 RESID 8 (K): CA 52.385 52.385 55.525 -3.140 RESID 8 (K): CB 32.800 32.800 35.757 -2.957 RESID 8 (K): H 8.231 8.231 8.679 -0.448 RESID 9 (M): N 128.561 128.561 124.082 4.479 RESID 9 (M): HA 4.307 4.307 4.583 -0.276 RESID 9 (M): C 172.803 172.803 175.074 -2.271 RESID 9 (M): CA 52.889 52.889 55.965 -3.076 RESID 9 (M): CB 27.937 27.937 32.303 -4.365 RESID 9 (M): H 8.911 8.911 8.576 0.335 RESID 10 (L): N 129.819 129.819 123.092 6.727 RESID 10 (L): HA 4.529 4.529 4.716 -0.187 RESID 10 (L): C 174.825 174.825 177.447 -2.622 RESID 10 (L): CA 53.397 53.397 55.949 -2.552 RESID 10 (L): CB 40.054 40.054 42.962 -2.908 RESID 10 (L): H 9.648 9.648 8.835 0.813 RESID 11 (D): N 115.392 115.392 116.648 -1.256 RESID 11 (D): HA 4.544 4.544 4.764 -0.220 RESID 11 (D): C 170.600 170.600 174.057 -3.457 RESID 11 (D): CA 53.030 53.030 53.450 -0.421 RESID 11 (D): CB 39.845 39.845 43.356 -3.511 RESID 11 (D): H 7.998 7.998 7.654 0.344 RESID 12 (D): N 124.013 124.013 116.591 7.422 RESID 12 (D): HA 4.660 4.660 4.585 0.075 RESID 12 (D): C 174.882 174.882 176.201 -1.319 RESID 12 (D): CA 50.115 50.115 53.100 -2.985 RESID 12 (D): CB 37.821 37.821 43.056 -5.235 RESID 12 (D): H 7.883 7.883 8.458 -0.575 RESID 13 (F): N 117.201 117.201 113.672 3.529 RESID 13 (F): HA 4.053 4.053 4.177 -0.124 RESID 13 (F): C 171.859 171.859 175.568 -3.709 RESID 13 (F): CA 58.666 58.666 59.867 -1.201 RESID 13 (F): CB 31.854 31.854 36.406 -4.552 RESID 13 (F): H 9.163 9.163 7.720 1.443 RESID 14 (E): N 112.860 112.860 116.607 -3.747 RESID 14 (E): HA 4.851 4.851 4.391 0.460 RESID 14 (E): C 175.090 175.090 177.532 -2.442 RESID 14 (E): CA 51.695 51.695 56.620 -4.925 RESID 14 (E): CB 24.660 24.660 30.477 -5.817 RESID 14 (E): H 7.999 7.999 8.420 -0.421 RESID 15 (G): N 110.114 110.114 110.433 -0.319 RESID 15 (G): C 171.456 171.456 174.077 -2.621 RESID 15 (G): CA 41.552 41.552 44.420 -2.868 RESID 15 (G): H 7.933 7.933 8.482 -0.549 RESID 16 (V): N 121.850 121.850 118.866 2.984 RESID 16 (V): HA 4.038 4.038 3.987 0.051 RESID 16 (V): C 172.975 172.975 175.749 -2.774 RESID 16 (V): CA 59.093 59.093 63.046 -3.953 RESID 16 (V): CB 29.945 29.945 32.562 -2.617 RESID 16 (V): H 8.122 8.122 8.062 0.060 RESID 17 (L): N 124.314 124.314 128.358 -4.044 RESID 17 (L): HA 4.663 4.663 4.894 -0.231 RESID 17 (L): C 174.567 174.567 176.383 -1.816 RESID 17 (L): CA 52.524 52.524 54.809 -2.285 RESID 17 (L): CB 38.660 38.660 42.995 -4.335 RESID 17 (L): H 8.406 8.406 8.435 -0.029 RESID 18 (N): N 127.412 127.412 122.943 4.469 RESID 18 (N): HA 4.871 4.871 4.906 -0.035 RESID 18 (N): C 171.344 171.344 174.485 -3.141 RESID 18 (N): CA 50.842 50.842 52.547 -1.704 RESID 18 (N): CB 36.763 36.763 39.166 -2.403 RESID 18 (N): H 9.816 9.816 9.045 0.771 RESID 19 (W): N 119.781 119.781 120.493 -0.712 RESID 19 (W): HA 4.839 4.839 5.391 -0.552 RESID 19 (W): C 174.849 174.849 177.555 -2.706 RESID 19 (W): CA 55.103 55.103 56.675 -1.572 RESID 19 (W): CB 27.089 27.089 30.966 -3.877 RESID 19 (W): H 6.885 6.885 7.827 -0.942 RESID 20 (G): N 113.314 113.314 109.262 4.052 RESID 20 (G): C 171.151 171.151 172.811 -1.660 RESID 20 (G): CA 40.888 40.888 44.698 -3.810 RESID 20 (G): H 9.462 9.462 9.037 0.425 RESID 21 (S): N 115.038 115.038 114.775 0.263 RESID 21 (S): HA 5.475 5.475 5.275 0.200 RESID 21 (S): C 170.160 170.160 173.413 -3.253 RESID 21 (S): CA 55.822 55.822 57.656 -1.834 RESID 21 (S): CB 63.809 63.809 66.552 -2.743 RESID 21 (S): H 8.859 8.859 8.495 0.364 RESID 22 (Y): N 118.021 118.021 120.309 -2.288 RESID 22 (Y): HA 5.101 5.101 5.085 0.016 RESID 22 (Y): C 170.458 170.458 173.216 -2.758 RESID 22 (Y): CA 53.421 53.421 57.196 -3.775 RESID 22 (Y): CB 37.562 37.562 39.237 -1.675 RESID 22 (Y): H 8.649 8.649 8.084 0.565 RESID 23 (S): N 109.482 109.482 115.380 -5.898 RESID 23 (S): HA 4.678 4.678 5.394 -0.716 RESID 23 (S): C 169.706 169.706 173.000 -3.294 RESID 23 (S): CA 55.522 55.522 57.162 -1.640 RESID 23 (S): CB 62.032 62.032 66.410 -4.378 RESID 23 (S): H 8.313 8.313 8.377 -0.064 RESID 24 (G): N 103.259 103.259 107.033 -3.774 RESID 24 (G): C 170.001 170.001 173.021 -3.020 RESID 24 (G): CA 42.577 42.577 44.742 -2.164 RESID 24 (G): H 7.126 7.126 8.009 -0.883 RESID 25 (E): N 116.189 116.189 117.453 -1.264 RESID 25 (E): HA 3.900 3.900 3.942 -0.042 RESID 25 (E): C 173.537 173.537 176.839 -3.302 RESID 25 (E): CA 53.365 53.365 57.324 -3.959 RESID 25 (E): CB 24.862 24.862 29.253 -4.391 RESID 25 (E): H 8.893 8.893 8.861 0.032 RESID 26 (G): N 106.643 106.643 102.276 4.367 RESID 26 (G): C 171.415 171.415 173.782 -2.367 RESID 26 (G): CA 42.936 42.936 44.927 -1.991 RESID 26 (G): H 8.354 8.354 8.238 0.116 RESID 27 (A): N 123.381 123.381 123.217 0.164 RESID 27 (A): HA 4.460 4.460 4.511 -0.050 RESID 27 (A): C 174.027 174.027 176.162 -2.135 RESID 27 (A): CA 49.327 49.327 51.831 -2.504 RESID 27 (A): CB 17.239 17.239 20.942 -3.703 RESID 27 (A): H 6.985 6.985 7.504 -0.519 RESID 28 (K): N 117.403 117.403 120.857 -3.454 RESID 28 (K): HA 4.670 4.670 4.975 -0.305 RESID 28 (K): C 171.111 171.111 174.671 -3.560 RESID 28 (K): CA 52.179 52.179 55.331 -3.152 RESID 28 (K): CB 34.430 34.430 37.158 -2.728 RESID 28 (K): H 8.514 8.514 8.772 -0.258 RESID 29 (V): N 117.856 117.856 122.800 -4.944 RESID 29 (V): HA 5.059 5.059 5.067 -0.008 RESID 29 (V): C 169.490 169.490 174.708 -5.218 RESID 29 (V): CA 56.865 56.865 59.833 -2.967 RESID 29 (V): CB 31.220 31.220 34.480 -3.260 RESID 29 (V): H 8.222 8.222 8.468 -0.246 RESID 30 (S): N 120.606 120.606 121.467 -0.861 RESID 30 (S): HA 4.782 4.782 4.814 -0.032 RESID 30 (S): C 170.056 170.056 172.036 -1.980 RESID 30 (S): CA 54.210 54.210 57.861 -3.651 RESID 30 (S): CB 62.973 62.973 66.468 -3.495 RESID 30 (S): H 8.616 8.616 8.554 0.062 RESID 31 (T): N 112.519 112.519 115.531 -3.012 RESID 31 (T): HA 5.458 5.458 4.668 0.790 RESID 31 (T): C 171.658 171.658 172.372 -0.714 RESID 31 (T): CA 55.997 55.997 61.255 -5.258 RESID 31 (T): CB 69.505 69.505 70.145 -0.640 RESID 31 (T): H 8.289 8.289 8.331 -0.042 RESID 32 (K): N 119.281 119.281 124.397 -5.116 RESID 32 (K): HA 4.516 4.516 4.671 -0.155 RESID 32 (K): C 171.474 171.474 174.608 -3.134 RESID 32 (K): CA 52.702 52.702 54.227 -1.525 RESID 32 (K): CB 33.801 33.801 34.738 -0.937 RESID 32 (K): H 8.338 8.338 8.608 -0.270 RESID 33 (I): N 124.191 124.191 122.746 1.445 RESID 33 (I): HA 4.784 4.784 4.717 0.067 RESID 33 (I): C 173.484 173.484 176.566 -3.082 RESID 33 (I): CA 57.117 57.117 60.804 -3.687 RESID 33 (I): CB 33.215 33.215 36.808 -3.593 RESID 33 (I): H 8.600 8.600 8.493 0.107 RESID 34 (V): N 121.673 121.673 124.876 -3.203 RESID 34 (V): HA 4.634 4.634 4.747 -0.113 RESID 34 (V): C 172.431 172.431 174.611 -2.180 RESID 34 (V): CA 56.386 56.386 59.076 -2.690 RESID 34 (V): CB 33.771 33.771 34.658 -0.887 RESID 34 (V): H 8.290 8.290 8.922 -0.632 RESID 35 (S): N 115.567 115.567 115.614 -0.047 RESID 35 (S): HA 4.383 4.383 4.666 -0.283 RESID 35 (S): C 171.802 171.802 175.159 -3.357 RESID 35 (S): CA 58.272 58.272 58.652 -0.380 RESID 35 (S): CB 60.316 60.316 63.356 -3.040 RESID 35 (S): H 8.211 8.211 8.455 -0.244 RESID 36 (G): N 113.901 113.901 113.785 0.116 RESID 36 (G): C 170.141 170.141 173.758 -3.617 RESID 36 (G): CA 40.427 40.427 44.134 -3.707 RESID 36 (G): H 9.139 9.139 8.327 0.812 RESID 37 (K): N 129.295 129.295 118.617 10.678 RESID 37 (K): HA 3.157 3.157 3.884 -0.727 RESID 37 (K): C 174.767 174.767 176.771 -2.004 RESID 37 (K): CA 55.258 55.258 57.652 -2.394 RESID 37 (K): CB 29.133 29.133 32.402 -3.269 RESID 37 (K): H 8.397 8.397 7.922 0.475 RESID 38 (T): N 109.702 109.702 110.084 -0.382 RESID 38 (T): HA 4.187 4.187 4.436 -0.249 RESID 38 (T): C 171.554 171.554 174.278 -2.724 RESID 38 (T): CA 56.978 56.978 60.855 -3.877 RESID 38 (T): CB 67.587 67.587 71.087 -3.500 RESID 38 (T): H 7.329 7.329 8.081 -0.752 RESID 39 (G): C 172.157 172.157 174.348 -2.191 RESID 39 (G): CA 43.730 43.730 46.101 -2.371 RESID 40 (N): N 129.447 129.447 122.728 6.719 RESID 40 (N): HA 5.328 5.328 5.413 -0.085 RESID 40 (N): C 173.472 173.472 175.432 -1.960 RESID 40 (N): CA 50.075 50.075 53.392 -3.317 RESID 40 (N): CB 37.921 37.921 41.077 -3.156 RESID 40 (N): H 10.806 10.806 8.855 1.951 RESID 41 (G): N 111.071 111.071 106.828 4.243 RESID 41 (G): C 166.402 166.402 172.032 -5.630 RESID 41 (G): CA 41.543 41.543 44.036 -2.493 RESID 41 (G): H 9.527 9.527 8.822 0.705 RESID 42 (M): N 118.852 118.852 120.117 -1.265 RESID 42 (M): HA 4.664 4.664 4.663 0.001 RESID 42 (M): C 170.893 170.893 173.926 -3.033 RESID 42 (M): CA 51.269 51.269 54.428 -3.159 RESID 42 (M): CB 33.077 33.077 34.927 -1.850 RESID 42 (M): H 7.365 7.365 7.667 -0.302 RESID 43 (E): N 128.010 128.010 126.527 1.483 RESID 43 (E): HA 4.660 4.660 5.182 -0.522 RESID 43 (E): C 172.450 172.450 174.322 -1.872 RESID 43 (E): CA 51.351 51.351 54.463 -3.112 RESID 43 (E): CB 30.098 30.098 33.496 -3.398 RESID 43 (E): H 9.209 9.209 8.848 0.361 RESID 44 (V): N 131.323 131.323 125.463 5.860 RESID 44 (V): HA 4.158 4.158 4.622 -0.464 RESID 44 (V): C 171.459 171.459 173.219 -1.760 RESID 44 (V): CA 58.082 58.082 59.312 -1.230 RESID 44 (V): CB 28.634 28.634 35.595 -6.961 RESID 44 (V): H 8.875 8.875 8.869 0.006 RESID 45 (S): N 120.580 120.580 124.073 -3.493 RESID 45 (S): HA 4.765 4.765 4.802 -0.037 RESID 45 (S): C 170.275 170.275 172.501 -2.226 RESID 45 (S): CA 53.422 53.422 57.031 -3.609 RESID 45 (S): CB 61.255 61.255 64.961 -3.706 RESID 45 (S): H 8.367 8.367 8.743 -0.376 RESID 46 (Y): N 123.307 123.307 124.794 -1.487 RESID 46 (Y): HA 5.102 5.102 5.047 0.055 RESID 46 (Y): C 171.426 171.426 175.769 -4.343 RESID 46 (Y): CA 52.054 52.054 55.881 -3.827 RESID 46 (Y): CB 37.217 37.217 40.815 -3.598 RESID 46 (Y): H 8.334 8.334 9.000 -0.666 RESID 47 (T): N 118.464 118.464 119.954 -1.490 RESID 47 (T): HA 4.588 4.588 4.573 0.015 RESID 47 (T): C 171.383 171.383 173.787 -2.404 RESID 47 (T): CA 57.858 57.858 61.674 -3.816 RESID 47 (T): CB 68.591 68.591 69.985 -1.394 RESID 47 (T): H 8.787 8.787 8.967 -0.180 RESID 48 (G): N 112.382 112.382 112.948 -0.566 RESID 48 (G): C 170.390 170.390 172.524 -2.134 RESID 48 (G): CA 42.053 42.053 43.739 -1.685 RESID 48 (G): H 7.539 7.539 8.758 -1.219 RESID 49 (T): N 106.661 106.661 111.379 -4.718 RESID 49 (T): HA 4.706 4.706 4.584 0.122 RESID 49 (T): C 172.345 172.345 175.962 -3.617 RESID 49 (T): CA 57.111 57.111 60.006 -2.895 RESID 49 (T): CB 69.501 69.501 70.852 -1.351 RESID 49 (T): H 7.897 7.897 7.745 0.152 RESID 50 (T): N 118.387 118.387 114.654 3.733 RESID 50 (T): HA 3.909 3.909 4.088 -0.179 RESID 50 (T): C 172.491 172.491 174.731 -2.240 RESID 50 (T): CA 64.451 64.451 65.407 -0.956 RESID 50 (T): CB 66.225 66.225 68.695 -2.470 RESID 50 (T): H 8.739 8.739 8.747 -0.008 RESID 51 (D): N 117.881 117.881 118.662 -0.781 RESID 51 (D): HA 4.800 4.800 4.828 -0.028 RESID 51 (D): C 172.713 172.713 176.146 -3.433 RESID 51 (D): CA 52.027 52.027 53.847 -1.820 RESID 51 (D): CB 38.434 38.434 42.009 -3.575 RESID 51 (D): H 8.562 8.562 8.342 0.220 RESID 52 (G): N 107.214 107.214 109.490 -2.276 RESID 52 (G): C 169.555 169.555 172.668 -3.113 RESID 52 (G): CA 42.765 42.765 46.011 -3.246 RESID 52 (G): H 7.486 7.486 7.680 -0.194 RESID 53 (Y): N 112.696 112.696 119.838 -7.142 RESID 53 (Y): HA 3.384 3.384 3.946 -0.562 RESID 53 (Y): C 168.920 168.920 173.679 -4.759 RESID 53 (Y): CA 51.826 51.826 54.474 -2.648 RESID 53 (Y): CB 38.843 38.843 40.526 -1.683 RESID 53 (Y): H 6.745 6.745 7.958 -1.213 RESID 54 (W): N 112.565 112.565 117.729 -5.164 RESID 54 (W): HA 5.176 5.176 5.497 -0.321 RESID 54 (W): C 170.886 170.886 174.199 -3.313 RESID 54 (W): CA 52.083 52.083 55.790 -3.707 RESID 54 (W): CB 29.623 29.623 32.645 -3.022 RESID 54 (W): H 6.210 6.210 7.704 -1.494 RESID 55 (G): N 108.401 108.401 106.646 1.755 RESID 55 (G): C 167.661 167.661 172.657 -4.996 RESID 55 (G): CA 43.201 43.201 45.855 -2.654 RESID 55 (G): H 8.512 8.512 8.721 -0.209 RESID 56 (T): N 113.411 113.411 115.146 -1.735 RESID 56 (T): HA 5.692 5.692 4.843 0.849 RESID 56 (T): C 170.091 170.091 172.481 -2.390 RESID 56 (T): CA 56.843 56.843 61.464 -4.621 RESID 56 (T): CB 68.755 68.755 71.185 -2.430 RESID 56 (T): H 9.346 9.346 8.901 0.445 RESID 57 (V): N 123.444 123.444 126.698 -3.254 RESID 57 (V): HA 5.286 5.286 4.679 0.607 RESID 57 (V): C 168.948 168.948 173.776 -4.828 RESID 57 (V): CA 55.687 55.687 60.672 -4.985 RESID 57 (V): CB 33.066 33.066 35.311 -2.245 RESID 57 (V): H 8.773 8.773 8.242 0.531 RESID 58 (Y): N 130.962 130.962 125.955 5.007 RESID 58 (Y): HA 4.399 4.399 4.352 0.047 RESID 58 (Y): C 171.811 171.811 173.193 -1.382 RESID 58 (Y): CA 50.946 50.946 56.384 -5.438 RESID 58 (Y): CB 34.494 34.494 42.120 -7.626 RESID 58 (Y): H 8.446 8.446 8.950 -0.504 RESID 59 (S): N 122.943 122.943 120.146 2.797 RESID 59 (S): HA 4.106 4.106 4.510 -0.404 RESID 59 (S): C 170.628 170.628 173.619 -2.991 RESID 59 (S): CA 55.201 55.201 56.055 -0.854 RESID 59 (S): CB 59.629 59.629 63.553 -3.924 RESID 59 (S): H 8.134 8.134 8.215 -0.081 RESID 60 (L): N 127.052 127.052 129.212 -2.160 RESID 60 (L): HA 3.962 3.962 4.139 -0.177 RESID 60 (L): C 174.212 174.212 176.455 -2.243 RESID 60 (L): CA 49.918 49.918 53.891 -3.973 RESID 60 (L): CB 39.095 39.095 41.389 -2.294 RESID 60 (L): H 7.663 7.663 8.353 -0.690 RESID 61 (P): HA 4.356 4.356 4.179 0.177 RESID 61 (P): C 173.235 173.235 176.322 -3.087 RESID 61 (P): CA 61.138 61.138 64.597 -3.459 RESID 61 (P): CB 29.071 29.071 31.939 -2.869 RESID 62 (D): N 115.716 115.716 115.061 0.655 RESID 62 (D): HA 4.601 4.601 4.693 -0.092 RESID 62 (D): C 172.630 172.630 175.361 -2.731 RESID 62 (D): CA 50.488 50.488 53.492 -3.004 RESID 62 (D): CB 39.854 39.854 42.489 -2.635 RESID 62 (D): H 6.803 6.803 8.025 -1.222 RESID 63 (G): N 112.661 112.661 108.912 3.749 RESID 63 (G): C 170.109 170.109 172.339 -2.230 RESID 63 (G): CA 42.805 42.805 44.305 -1.500 RESID 63 (G): H 8.317 8.317 8.424 -0.107 RESID 64 (D): N 114.863 114.863 120.185 -5.322 RESID 64 (D): HA 5.097 5.097 4.748 0.349 RESID 64 (D): C 174.212 174.212 176.293 -2.081 RESID 64 (D): CA 49.918 49.918 53.005 -3.087 RESID 64 (D): CB 36.885 36.885 41.199 -4.314 RESID 64 (D): H 7.648 7.648 7.425 0.223 RESID 65 (W): N 130.890 130.890 119.968 10.922 RESID 65 (W): HA 5.181 5.181 5.073 0.108 RESID 65 (W): C 173.655 173.655 176.417 -2.762 RESID 65 (W): CA 51.834 51.834 55.767 -3.933 RESID 65 (W): CB 26.485 26.485 28.709 -2.224 RESID 65 (W): H 9.555 9.555 8.002 1.553 RESID 66 (S): N 113.932 113.932 115.675 -1.743 RESID 66 (S): HA 3.824 3.824 4.338 -0.514 RESID 66 (S): CA 59.471 59.471 59.895 -0.424 RESID 66 (S): CB 60.352 60.352 62.772 -2.420 RESID 66 (S): H 8.376 8.376 8.119 0.257 RESID 67 (K): C 172.533 172.533 177.413 -4.880 RESID 68 (W): N 121.153 121.153 118.884 2.269 RESID 68 (W): HA 4.920 4.920 4.680 0.240 RESID 68 (W): C 171.727 171.727 174.558 -2.831 RESID 68 (W): CA 53.278 53.278 57.242 -3.963 RESID 68 (W): CB 33.263 33.263 30.705 2.558 RESID 68 (W): H 7.864 7.864 7.609 0.255 RESID 69 (L): C 175.012 175.012 176.709 -1.697 RESID 69 (L): CA 53.408 53.408 54.732 -1.324 RESID 69 (L): CB 43.978 43.978 42.479 1.499 RESID 70 (K): N 117.211 117.211 118.917 -1.706 RESID 70 (K): HA 4.200 4.200 4.599 -0.399 RESID 70 (K): C 169.739 169.739 174.759 -5.020 RESID 70 (K): CA 50.494 50.494 52.644 -2.150 RESID 70 (K): CB 34.661 34.661 34.950 -0.289 RESID 70 (K): H 8.154 8.154 8.340 -0.186 RESID 71 (I): N 118.421 118.421 120.153 -1.732 RESID 71 (I): HA 5.020 5.020 4.490 0.530 RESID 71 (I): C 169.064 169.064 174.559 -5.495 RESID 71 (I): CA 55.070 55.070 60.010 -4.940 RESID 71 (I): CB 39.510 39.510 40.431 -0.921 RESID 71 (I): H 7.637 7.637 7.297 0.340 RESID 72 (S): N 120.731 120.731 120.482 0.249 RESID 72 (S): HA 5.685 5.685 5.276 0.409 RESID 72 (S): C 170.043 170.043 173.046 -3.003 RESID 72 (S): CA 52.116 52.116 56.208 -4.092 RESID 72 (S): CB 63.663 63.663 64.834 -1.171 RESID 72 (S): H 9.067 9.067 8.790 0.277 RESID 73 (F): N 117.217 117.217 121.064 -3.847 RESID 73 (F): HA 5.145 5.145 5.658 -0.513 RESID 73 (F): C 170.129 170.129 173.179 -3.050 RESID 73 (F): CA 53.597 53.597 55.447 -1.850 RESID 73 (F): CB 38.407 38.407 41.328 -2.921 RESID 73 (F): H 7.912 7.912 8.075 -0.163 RESID 74 (D): N 119.911 119.911 120.110 -0.199 RESID 74 (D): HA 5.960 5.960 5.671 0.289 RESID 74 (D): C 173.482 173.482 175.094 -1.612 RESID 74 (D): CA 50.670 50.670 54.129 -3.459 RESID 74 (D): CB 41.225 41.225 44.801 -3.576 RESID 74 (D): H 8.827 8.827 8.891 -0.064 RESID 75 (I): N 121.069 121.069 122.457 -1.388 RESID 75 (I): HA 6.067 6.067 5.339 0.728 RESID 75 (I): C 171.095 171.095 173.122 -2.027 RESID 75 (I): CA 57.461 57.461 59.526 -2.065 RESID 75 (I): CB 41.564 41.564 42.970 -1.406 RESID 75 (I): H 9.550 9.550 9.202 0.348 RESID 76 (K): N 124.463 124.463 126.931 -2.468 RESID 76 (K): HA 4.633 4.633 4.642 -0.009 RESID 76 (K): C 172.004 172.004 174.258 -2.254 RESID 76 (K): CA 53.150 53.150 54.629 -1.479 RESID 76 (K): CB 32.389 32.389 35.980 -3.591 RESID 76 (K): H 8.274 8.274 8.829 -0.555 RESID 77 (S): N 119.033 119.033 119.262 -0.229 RESID 77 (S): HA 4.603 4.603 4.822 -0.219 RESID 77 (S): C 172.505 172.505 175.009 -2.504 RESID 77 (S): CA 54.728 54.728 57.676 -2.948 RESID 77 (S): CB 61.565 61.565 64.076 -2.511 RESID 77 (S): H 9.149 9.149 8.573 0.576 RESID 78 (V): N 119.790 119.790 123.656 -3.866 RESID 78 (V): HA 4.182 4.182 4.435 -0.253 RESID 78 (V): C 172.726 172.726 175.536 -2.810 RESID 78 (V): CA 59.438 59.438 62.120 -2.682 RESID 78 (V): CB 29.979 29.979 32.520 -2.541 RESID 78 (V): H 7.955 7.955 8.650 -0.695 RESID 79 (D): N 119.326 119.326 120.224 -0.898 RESID 79 (D): HA 4.548 4.548 4.612 -0.064 RESID 79 (D): C 174.036 174.036 177.861 -3.825 RESID 79 (D): CA 50.812 50.812 53.848 -3.036 RESID 79 (D): CB 38.852 38.852 41.203 -2.351 RESID 79 (D): H 8.067 8.067 7.623 0.444 RESID 80 (G): N 108.328 108.328 110.205 -1.877 RESID 80 (G): C 171.629 171.629 175.475 -3.846 RESID 80 (G): CA 42.838 42.838 45.690 -2.852 RESID 80 (G): H 8.210 8.210 7.956 0.254 RESID 81 (S): N 116.160 116.160 115.794 0.366 RESID 81 (S): HA 4.377 4.377 4.422 -0.045 RESID 81 (S): C 171.425 171.425 175.660 -4.235 RESID 81 (S): CA 55.327 55.327 58.757 -3.429 RESID 81 (S): CB 61.781 61.781 64.230 -2.449 RESID 81 (S): H 8.026 8.026 8.469 -0.443 RESID 82 (A): N 128.179 128.179 127.638 0.541 RESID 82 (A): HA 4.808 4.808 4.426 0.382 RESID 82 (A): C 173.052 173.052 176.218 -3.166 RESID 82 (A): CA 48.797 48.797 51.634 -2.837 RESID 82 (A): CB 16.231 16.231 17.755 -1.524 RESID 82 (A): H 8.575 8.575 8.545 0.030 RESID 83 (N): N 119.957 119.957 119.460 0.497 RESID 83 (N): HA 4.863 4.863 4.937 -0.074 RESID 83 (N): C 170.563 170.563 173.373 -2.810 RESID 83 (N): CA 50.517 50.517 52.898 -2.381 RESID 83 (N): CB 38.523 38.523 42.995 -4.473 RESID 83 (N): H 8.181 8.181 7.881 0.300 RESID 84 (E): N 127.466 127.466 119.536 7.930 RESID 84 (E): HA 4.505 4.505 4.979 -0.474 RESID 84 (E): C 171.338 171.338 174.874 -3.536 RESID 84 (E): CA 54.564 54.564 54.660 -0.096 RESID 84 (E): CB 28.437 28.437 33.658 -5.221 RESID 84 (E): H 8.030 8.030 8.828 -0.798 RESID 85 (I): N 117.650 117.650 117.243 0.407 RESID 85 (I): HA 4.441 4.441 4.596 -0.155 RESID 85 (I): C 171.646 171.646 173.384 -1.738 RESID 85 (I): CA 57.923 57.923 59.040 -1.117 RESID 85 (I): CB 40.072 40.072 42.006 -1.934 RESID 85 (I): H 8.785 8.785 8.856 -0.071 RESID 86 (R): N 116.240 116.240 118.102 -1.862 RESID 86 (R): HA 5.223 5.223 5.125 0.098 RESID 86 (R): C 171.571 171.571 175.205 -3.634 RESID 86 (R): CA 52.830 52.830 54.273 -1.443 RESID 86 (R): CB 31.905 31.905 34.529 -2.624 RESID 86 (R): H 9.004 9.004 8.738 0.266 RESID 87 (F): N 123.240 123.240 119.981 3.259 RESID 87 (F): HA 5.283 5.283 6.015 -0.732 RESID 87 (F): C 170.766 170.766 175.210 -4.444 RESID 87 (F): CA 53.640 53.640 55.062 -1.422 RESID 87 (F): CB 39.828 39.828 42.549 -2.721 RESID 87 (F): H 9.078 9.078 9.189 -0.111 RESID 88 (M): N 129.716 129.716 121.192 8.524 RESID 88 (M): HA 5.645 5.645 5.846 -0.201 RESID 88 (M): C 170.510 170.510 174.238 -3.728 RESID 88 (M): CA 50.807 50.807 54.455 -3.648 RESID 88 (M): CB 37.032 37.032 37.784 -0.752 RESID 88 (M): H 8.668 8.668 9.746 -1.078 RESID 89 (I): N 124.543 124.543 123.557 0.986 RESID 89 (I): HA 4.319 4.319 4.952 -0.633 RESID 89 (I): C 170.827 170.827 173.866 -3.039 RESID 89 (I): CA 57.785 57.785 60.030 -2.245 RESID 89 (I): CB 38.731 38.731 41.675 -2.944 RESID 89 (I): H 9.092 9.092 9.286 -0.194 RESID 90 (A): N 128.515 128.515 129.608 -1.093 RESID 90 (A): C 175.845 175.845 176.118 -0.273 RESID 90 (A): CA 46.613 46.613 49.910 -3.297 RESID 90 (A): CB 18.115 18.115 21.052 -2.937 RESID 90 (A): H 8.586 8.586 8.946 -0.360 RESID 91 (E): N 121.430 121.430 125.075 -3.645 RESID 91 (E): HA 4.498 4.498 4.705 -0.207 RESID 91 (E): C 173.922 173.922 176.739 -2.817 RESID 91 (E): CA 52.879 52.879 55.529 -2.650 RESID 91 (E): CB 29.600 29.600 32.361 -2.760 RESID 91 (E): H 8.567 8.567 9.002 -0.435 RESID 92 (K): N 117.547 117.547 120.764 -3.217 RESID 92 (K): HA 4.162 4.162 4.355 -0.193 RESID 92 (K): C 174.625 174.625 177.410 -2.785 RESID 92 (K): CA 54.194 54.194 55.346 -1.152 RESID 92 (K): CB 30.310 30.310 32.715 -2.405 RESID 92 (K): H 7.811 7.811 8.369 -0.558 RESID 93 (S): N 114.967 114.967 118.490 -3.523 RESID 93 (S): HA 3.991 3.991 4.574 -0.583 RESID 93 (S): C 174.908 174.908 175.865 -0.957 RESID 93 (S): CA 53.457 53.457 57.944 -4.487 RESID 93 (S): CB 61.280 61.280 63.618 -2.338 RESID 93 (S): H 8.003 8.003 8.895 -0.892 RESID 94 (I): N 121.963 121.963 122.671 -0.708 RESID 94 (I): HA 4.213 4.213 4.161 0.052 RESID 94 (I): C 173.932 173.932 176.422 -2.490 RESID 94 (I): CA 60.133 60.133 62.084 -1.951 RESID 94 (I): CB 35.695 35.695 37.989 -2.294 RESID 94 (I): H 9.066 9.066 8.945 0.121 RESID 95 (N): N 117.377 117.377 119.496 -2.119 RESID 95 (N): HA 4.888 4.888 4.763 0.125 RESID 95 (N): C 173.552 173.552 176.153 -2.601 RESID 95 (N): CA 48.970 48.970 53.060 -4.090 RESID 95 (N): CB 36.412 36.412 38.454 -2.042 RESID 95 (N): H 8.017 8.017 8.032 -0.015 RESID 96 (G): N 106.661 106.661 108.423 -1.762 RESID 96 (G): C 170.491 170.491 174.056 -3.565 RESID 96 (G): CA 43.048 43.048 46.132 -3.084 RESID 96 (G): H 7.311 7.311 7.737 -0.426 RESID 97 (V): N 119.605 119.605 120.384 -0.779 RESID 97 (V): HA 4.191 4.191 4.372 -0.181 RESID 97 (V): C 173.482 173.482 176.578 -3.096 RESID 97 (V): CA 58.932 58.932 61.198 -2.266 RESID 97 (V): CB 30.676 30.676 34.062 -3.386 RESID 97 (V): H 7.551 7.551 7.278 0.273 RESID 98 (G): N 115.147 115.147 115.508 -0.361 RESID 98 (G): C 169.827 169.827 173.709 -3.882 RESID 98 (G): CA 42.612 42.612 44.842 -2.230 RESID 98 (G): H 8.655 8.655 8.640 0.015 RESID 99 (D): N 119.229 119.229 122.455 -3.226 RESID 99 (D): HA 4.465 4.465 4.752 -0.287 RESID 99 (D): C 172.259 172.259 176.259 -4.000 RESID 99 (D): CA 50.287 50.287 54.355 -4.068 RESID 99 (D): CB 38.909 38.909 41.873 -2.964 RESID 99 (D): H 8.530 8.530 8.281 0.249 RESID 100 (G): N 109.038 109.038 107.407 1.631 RESID 100 (G): C 167.303 167.303 173.337 -6.034 RESID 100 (G): CA 39.866 39.866 44.097 -4.231 RESID 100 (G): H 8.065 8.065 8.389 -0.324 RESID 101 (E): N 120.180 120.180 121.485 -1.305 RESID 101 (E): HA 3.977 3.977 4.420 -0.443 RESID 101 (E): C 173.370 173.370 175.504 -2.134 RESID 101 (E): CA 55.141 55.141 56.638 -1.497 RESID 101 (E): CB 30.889 30.889 31.046 -0.157 RESID 101 (E): H 8.192 8.192 8.617 -0.425 RESID 102 (H): N 126.644 126.644 124.753 1.891 RESID 102 (H): HA 5.185 5.185 5.373 -0.188 RESID 102 (H): C 174.307 174.307 173.355 0.952 RESID 102 (H): CA 52.679 52.679 54.640 -1.961 RESID 102 (H): CB 33.514 33.514 32.626 0.888 RESID 102 (H): H 9.908 9.908 9.176 0.732 RESID 103 (W): N 125.439 125.439 126.015 -0.576 RESID 103 (W): HA 4.816 4.816 5.557 -0.741 RESID 103 (W): C 173.005 173.005 174.834 -1.829 RESID 103 (W): CA 54.621 54.621 55.924 -1.303 RESID 103 (W): CB 28.956 28.956 33.239 -4.284 RESID 103 (W): H 9.098 9.098 8.747 0.351 RESID 104 (V): N 113.640 113.640 115.725 -2.085 RESID 104 (V): HA 5.936 5.936 5.692 0.244 RESID 104 (V): C 173.157 173.157 173.508 -0.351 RESID 104 (V): CA 57.046 57.046 59.618 -2.572 RESID 104 (V): CB 35.223 35.223 36.069 -0.846 RESID 104 (V): H 10.072 10.072 9.612 0.460 RESID 105 (Y): N 123.214 123.214 123.798 -0.584 RESID 105 (Y): HA 4.445 4.445 4.822 -0.377 RESID 105 (Y): C 171.718 171.718 173.178 -1.460 RESID 105 (Y): CA 56.486 56.486 56.718 -0.232 RESID 105 (Y): CB 40.749 40.749 41.755 -1.006 RESID 105 (Y): H 9.042 9.042 9.283 -0.241 RESID 106 (S): N 123.621 123.621 120.093 3.528 RESID 106 (S): HA 5.034 5.034 5.125 -0.092 RESID 106 (S): C 170.101 170.101 172.680 -2.579 RESID 106 (S): CA 56.663 56.663 56.495 0.168 RESID 106 (S): CB 60.890 60.890 65.219 -4.329 RESID 106 (S): H 7.675 7.675 8.177 -0.502 RESID 107 (I): N 119.859 119.859 119.079 0.780 RESID 107 (I): HA 4.559 4.559 4.404 0.155 RESID 107 (I): C 171.191 171.191 173.441 -2.250 RESID 107 (I): CA 56.820 56.820 59.043 -2.223 RESID 107 (I): CB 39.567 39.567 41.492 -1.925 RESID 107 (I): H 8.755 8.755 8.575 0.180 RESID 108 (T): N 118.462 118.462 115.222 3.240 RESID 108 (T): HA 4.803 4.803 4.835 -0.032 RESID 108 (T): C 170.167 170.167 173.211 -3.044 RESID 108 (T): CA 56.354 56.354 58.570 -2.216 RESID 108 (T): CB 67.243 67.243 69.241 -1.998 RESID 108 (T): H 8.692 8.692 8.076 0.616 RESID 109 (P): HA 4.181 4.181 4.471 -0.290 RESID 109 (P): C 171.335 171.335 175.869 -4.534 RESID 109 (P): CA 59.664 59.664 62.498 -2.834 RESID 109 (P): CB 29.828 29.828 32.971 -3.143 RESID 110 (D): N 123.374 123.374 123.650 -0.276 RESID 110 (D): HA 4.971 4.971 4.893 0.078 RESID 110 (D): C 174.045 174.045 177.272 -3.227 RESID 110 (D): CA 49.837 49.837 53.102 -3.265 RESID 110 (D): CB 40.210 40.210 44.317 -4.107 RESID 110 (D): H 8.965 8.965 8.539 0.426 RESID 111 (S): N 112.070 112.070 114.370 -2.300 RESID 111 (S): HA 4.173 4.173 4.401 -0.228 RESID 111 (S): C 171.582 171.582 173.963 -2.381 RESID 111 (S): CA 58.137 58.137 59.713 -1.576 RESID 111 (S): CB 60.860 60.860 63.687 -2.827 RESID 111 (S): H 8.226 8.226 8.526 -0.300 RESID 112 (S): N 116.702 116.702 115.459 1.243 RESID 112 (S): HA 4.682 4.682 4.531 0.151 RESID 112 (S): C 170.184 170.184 173.390 -3.206 RESID 112 (S): CA 53.779 53.779 56.680 -2.901 RESID 112 (S): CB 62.682 62.682 65.426 -2.744 RESID 112 (S): H 7.869 7.869 7.537 0.332 RESID 113 (W): N 120.476 120.476 122.337 -1.861 RESID 113 (W): HA 4.355 4.355 4.561 -0.206 RESID 113 (W): C 174.499 174.499 176.857 -2.358 RESID 113 (W): CA 56.619 56.619 57.606 -0.987 RESID 113 (W): CB 27.001 27.001 29.652 -2.651 RESID 113 (W): H 8.260 8.260 8.598 -0.338 RESID 114 (K): N 123.347 123.347 126.396 -3.049 RESID 114 (K): HA 4.682 4.682 4.745 -0.063 RESID 114 (K): C 172.549 172.549 176.122 -3.573 RESID 114 (K): CA 52.647 52.647 54.337 -1.690 RESID 114 (K): CB 33.929 33.929 34.327 -0.398 RESID 114 (K): H 8.603 8.603 8.928 -0.325 RESID 115 (T): N 120.692 120.692 120.727 -0.035 RESID 115 (T): HA 5.022 5.022 4.721 0.301 RESID 115 (T): C 171.606 171.606 174.535 -2.929 RESID 115 (T): CA 59.400 59.400 62.768 -3.368 RESID 115 (T): CB 66.700 66.700 69.196 -2.496 RESID 115 (T): H 8.618 8.618 8.697 -0.079 RESID 116 (I): N 132.182 132.182 129.579 2.603 RESID 116 (I): HA 3.942 3.942 4.090 -0.148 RESID 116 (I): C 170.665 170.665 174.514 -3.849 RESID 116 (I): CA 56.163 56.163 58.343 -2.180 RESID 116 (I): CB 33.970 33.970 35.411 -1.441 RESID 116 (I): H 9.357 9.357 8.941 0.416 RESID 117 (E): N 124.224 124.224 126.431 -2.207 RESID 117 (E): HA 4.668 4.668 4.704 -0.036 RESID 117 (E): C 173.180 173.180 175.288 -2.108 RESID 117 (E): CA 51.479 51.479 54.791 -3.312 RESID 117 (E): CB 29.301 29.301 29.163 0.138 RESID 117 (E): H 7.986 7.986 7.966 0.020 RESID 118 (I): N 125.305 125.305 124.986 0.319 RESID 118 (I): HA 4.207 4.207 4.484 -0.277 RESID 118 (I): C 171.539 171.539 173.768 -2.229 RESID 118 (I): CA 55.340 55.340 58.078 -2.737 RESID 118 (I): CB 37.096 37.096 40.795 -3.699 RESID 118 (I): H 9.208 9.208 7.848 1.360 RESID 119 (P): HA 4.185 4.185 4.406 -0.221 RESID 119 (P): C 176.546 176.546 177.303 -0.757 RESID 119 (P): CA 59.165 59.165 62.820 -3.655 RESID 119 (P): CB 28.703 28.703 31.626 -2.923 RESID 120 (F): N 124.941 124.941 115.390 9.551 RESID 120 (F): HA 4.835 4.835 4.230 0.605 RESID 120 (F): C 175.393 175.393 176.787 -1.394 RESID 120 (F): CA 58.828 58.828 59.843 -1.015 RESID 120 (F): CB 34.994 34.994 36.199 -1.205 RESID 120 (F): H 8.057 8.057 8.095 -0.038 RESID 121 (S): N 110.582 110.582 115.478 -4.896 RESID 121 (S): HA 4.428 4.428 4.232 0.196 RESID 121 (S): C 173.065 173.065 175.128 -2.063 RESID 121 (S): CA 57.242 57.242 60.710 -3.468 RESID 121 (S): CB 60.389 60.389 63.110 -2.721 RESID 121 (S): H 8.238 8.238 7.998 0.240 RESID 122 (S): N 117.167 117.167 115.269 1.898 RESID 122 (S): HA 4.720 4.720 4.239 0.481 RESID 122 (S): C 172.145 172.145 174.142 -1.997 RESID 122 (S): CA 57.380 57.380 58.206 -0.826 RESID 122 (S): CB 61.330 61.330 62.886 -1.556 RESID 122 (S): H 8.407 8.407 7.833 0.574 RESID 123 (F): N 119.784 119.784 121.693 -1.909 RESID 123 (F): HA 4.438 4.438 4.703 -0.265 RESID 123 (F): C 173.487 173.487 175.863 -2.376 RESID 123 (F): CA 58.515 58.515 59.830 -1.315 RESID 123 (F): CB 38.214 38.214 39.828 -1.614 RESID 123 (F): H 7.663 7.663 7.582 0.081 RESID 124 (R): N 120.152 120.152 123.028 -2.876 RESID 124 (R): HA 5.152 5.152 5.016 0.136 RESID 124 (R): C 172.303 172.303 175.365 -3.062 RESID 124 (R): CA 50.922 50.922 54.165 -3.243 RESID 124 (R): CB 30.461 30.461 33.202 -2.741 RESID 124 (R): H 9.095 9.095 9.408 -0.313 RESID 125 (R): N 126.671 126.671 122.188 4.483 RESID 125 (R): HA 2.688 2.688 3.815 -1.127 RESID 125 (R): C 174.177 174.177 176.260 -2.083 RESID 125 (R): CA 54.626 54.626 55.277 -0.651 RESID 125 (R): CB 27.081 27.081 30.395 -3.314 RESID 125 (R): H 8.485 8.485 8.594 -0.109 RESID 126 (R): N 126.533 126.533 126.371 0.162 RESID 126 (R): HA 3.742 3.742 4.411 -0.669 RESID 126 (R): C 173.837 173.837 175.285 -1.448 RESID 126 (R): CA 55.420 55.420 56.211 -0.791 RESID 126 (R): CB 29.413 29.413 30.605 -1.192 RESID 126 (R): H 7.756 7.756 8.058 -0.302 RESID 127 (L): N 124.291 124.291 125.395 -1.104 RESID 127 (L): HA 4.411 4.411 4.448 -0.037 RESID 127 (L): C 175.632 175.632 177.257 -1.625 RESID 127 (L): CA 52.824 52.824 55.693 -2.869 RESID 127 (L): CB 40.994 40.994 42.251 -1.257 RESID 127 (L): H 8.746 8.746 8.469 0.277 RESID 128 (D): N 116.139 116.139 118.858 -2.719 RESID 128 (D): HA 4.346 4.346 4.552 -0.206 RESID 128 (D): C 172.299 172.299 175.793 -3.494 RESID 128 (D): CA 52.295 52.295 55.226 -2.931 RESID 128 (D): CB 36.198 36.198 41.440 -5.242 RESID 128 (D): H 8.923 8.923 8.124 0.799 RESID 129 (Y): N 119.358 119.358 118.304 1.054 RESID 129 (Y): HA 4.158 4.158 4.623 -0.465 RESID 129 (Y): C 169.718 169.718 173.063 -3.345 RESID 129 (Y): CA 56.097 56.097 57.289 -1.192 RESID 129 (Y): CB 38.202 38.202 40.182 -1.980 RESID 129 (Y): H 6.808 6.808 7.445 -0.637 RESID 130 (Q): N 121.192 121.192 123.376 -2.184 RESID 130 (Q): HA 3.665 3.665 4.125 -0.460 RESID 130 (Q): C 170.005 170.005 172.880 -2.875 RESID 130 (Q): CA 49.525 49.525 52.750 -3.225 RESID 130 (Q): CB 29.471 29.471 31.308 -1.837 RESID 130 (Q): H 6.138 6.138 7.915 -1.777 RESID 132 (P): HA 4.202 4.202 4.233 -0.031 RESID 132 (P): C 175.618 175.618 177.483 -1.865 RESID 132 (P): CA 61.875 61.875 64.352 -2.477 RESID 132 (P): CB 28.813 28.813 31.834 -3.021 RESID 133 (G): N 104.622 104.622 108.375 -3.753 RESID 133 (G): C 170.992 170.992 174.031 -3.039 RESID 133 (G): CA 42.218 42.218 44.556 -2.338 RESID 133 (G): H 8.204 8.204 8.658 -0.454 RESID 134 (Q): N 116.451 116.451 120.418 -3.967 RESID 134 (Q): HA 4.167 4.167 4.240 -0.073 RESID 134 (Q): C 172.738 172.738 175.456 -2.718 RESID 134 (Q): CA 53.658 53.658 55.705 -2.046 RESID 134 (Q): CB 24.577 24.577 28.696 -4.119 RESID 134 (Q): H 7.066 7.066 7.404 -0.338 RESID 135 (D): N 118.307 118.307 122.808 -4.501 RESID 135 (D): HA 4.153 4.153 4.484 -0.331 RESID 135 (D): C 174.168 174.168 176.162 -1.994 RESID 135 (D): CA 51.528 51.528 53.714 -2.186 RESID 135 (D): CB 36.519 36.519 40.502 -3.983 RESID 135 (D): H 8.722 8.722 8.711 0.011 RESID 136 (M): N 114.437 114.437 115.575 -1.138 RESID 136 (M): HA 3.852 3.852 4.110 -0.258 RESID 136 (M): C 174.110 174.110 175.594 -1.484 RESID 136 (M): CA 54.294 54.294 56.398 -2.104 RESID 136 (M): CB 29.105 29.105 31.749 -2.644 RESID 136 (M): H 7.380 7.380 7.902 -0.522 RESID 137 (S): N 118.197 118.197 114.282 3.915 RESID 137 (S): HA 4.183 4.183 4.472 -0.289 RESID 137 (S): C 174.679 174.679 176.169 -1.490 RESID 137 (S): CA 57.691 57.691 59.625 -1.934 RESID 137 (S): CB 62.156 62.156 64.463 -2.307 RESID 137 (S): H 9.002 9.002 7.918 1.084 RESID 138 (G): N 114.627 114.627 112.872 1.755 RESID 138 (G): C 170.740 170.740 173.768 -3.028 RESID 138 (G): CA 44.014 44.014 45.890 -1.876 RESID 138 (G): H 10.464 10.464 8.535 1.929 RESID 139 (T): N 112.487 112.487 112.734 -0.247 RESID 139 (T): HA 4.316 4.316 4.560 -0.244 RESID 139 (T): C 167.706 167.706 173.772 -6.066 RESID 139 (T): CA 56.872 56.872 60.090 -3.218 RESID 139 (T): CB 68.681 68.681 71.666 -2.986 RESID 139 (T): H 8.316 8.316 7.830 0.486 RESID 140 (L): N 129.766 129.766 126.745 3.021 RESID 140 (L): HA 3.541 3.541 4.155 -0.614 RESID 140 (L): C 171.936 171.936 175.766 -3.830 RESID 140 (L): CA 50.995 50.995 54.136 -3.141 RESID 140 (L): CB 35.512 35.512 41.677 -6.165 RESID 140 (L): H 7.781 7.781 8.080 -0.299 RESID 141 (D): N 132.063 132.063 129.264 2.799 RESID 141 (D): HA 4.484 4.484 4.760 -0.276 RESID 141 (D): C 171.901 171.901 175.652 -3.751 RESID 141 (D): CA 51.431 51.431 53.182 -1.751 RESID 141 (D): CB 38.219 38.219 41.516 -3.297 RESID 141 (D): H 8.954 8.954 8.826 0.128 RESID 142 (L): N 122.475 122.475 123.115 -0.640 RESID 142 (L): HA 3.540 3.540 3.659 -0.119 RESID 142 (L): C 172.708 172.708 176.246 -3.538 RESID 142 (L): CA 53.629 53.629 56.307 -2.678 RESID 142 (L): CB 39.628 39.628 41.266 -1.637 RESID 142 (L): H 7.702 7.702 8.358 -0.656 RESID 143 (D): N 112.399 112.399 113.165 -0.766 RESID 143 (D): HA 4.718 4.718 4.537 0.181 RESID 143 (D): C 173.424 173.424 176.212 -2.788 RESID 143 (D): CA 50.882 50.882 53.500 -2.618 RESID 143 (D): CB 37.017 37.017 40.964 -3.947 RESID 143 (D): H 8.253 8.253 7.907 0.346 RESID 144 (N): N 120.693 120.693 118.642 2.051 RESID 144 (N): HA 4.881 4.881 4.846 0.035 RESID 144 (N): C 171.019 171.019 173.807 -2.788 RESID 144 (N): CA 49.153 49.153 52.657 -3.504 RESID 144 (N): CB 37.920 37.920 39.655 -1.735 RESID 144 (N): H 7.681 7.681 7.931 -0.250 RESID 145 (I): N 122.946 122.946 120.070 2.876 RESID 145 (I): HA 3.597 3.597 4.170 -0.573 RESID 145 (I): C 172.200 172.200 175.443 -3.243 RESID 145 (I): CA 57.637 57.637 59.349 -1.712 RESID 145 (I): CB 32.982 32.982 37.696 -4.714 RESID 145 (I): H 8.703 8.703 7.090 1.613 RESID 146 (D): N 125.274 125.274 127.067 -1.793 RESID 146 (D): HA 4.431 4.431 4.612 -0.181 RESID 146 (D): C 172.775 172.775 176.044 -3.269 RESID 146 (D): CA 53.026 53.026 56.348 -3.322 RESID 146 (D): CB 43.625 43.625 43.235 0.390 RESID 146 (D): H 9.194 9.194 9.062 0.132 RESID 147 (S): N 108.415 108.415 111.069 -2.654 RESID 147 (S): HA 4.851 4.851 4.821 0.030 RESID 147 (S): C 169.692 169.692 172.411 -2.719 RESID 147 (S): CA 54.325 54.325 57.980 -3.655 RESID 147 (S): CB 62.346 62.346 66.405 -4.059 RESID 147 (S): H 7.765 7.765 7.539 0.226 RESID 148 (I): N 109.704 109.704 116.145 -6.441 RESID 148 (I): HA 5.463 5.463 5.289 0.174 RESID 148 (I): C 171.705 171.705 174.071 -2.366 RESID 148 (I): CA 56.312 56.312 59.303 -2.991 RESID 148 (I): CB 38.556 38.556 41.453 -2.897 RESID 148 (I): H 7.831 7.831 8.700 -0.869 RESID 149 (H): N 118.204 118.204 120.964 -2.760 RESID 149 (H): HA 6.324 6.324 5.560 0.764 RESID 149 (H): C 174.039 174.039 174.436 -0.397 RESID 149 (H): CA 51.670 51.670 54.251 -2.581 RESID 149 (H): CB 33.792 33.792 34.528 -0.736 RESID 149 (H): H 9.155 9.155 9.248 -0.093 RESID 150 (F): N 116.683 116.683 120.944 -4.261 RESID 150 (F): HA 5.295 5.295 5.776 -0.481 RESID 150 (F): C 172.559 172.559 174.871 -2.312 RESID 150 (F): CA 56.294 56.294 55.885 0.409 RESID 150 (F): CB 39.053 39.053 41.138 -2.085 RESID 150 (F): H 8.623 8.623 9.178 -0.555 RESID 151 (M): N 119.683 119.683 118.776 0.907 RESID 151 (M): HA 4.459 4.459 5.603 -1.144 RESID 151 (M): C 170.023 170.023 174.136 -4.113 RESID 151 (M): CA 51.942 51.942 54.569 -2.627 RESID 151 (M): CB 34.707 34.707 37.351 -2.644 RESID 151 (M): H 9.610 9.610 9.558 0.052 RESID 152 (Y): N 116.891 116.891 117.990 -1.099 RESID 152 (Y): HA 3.877 3.877 3.559 0.318 RESID 152 (Y): C 171.384 171.384 173.886 -2.502 RESID 152 (Y): CA 55.106 55.106 57.206 -2.100 RESID 152 (Y): CB 36.669 36.669 37.464 -0.795 RESID 152 (Y): H 6.114 6.114 8.006 -1.892 RESID 153 (A): N 121.133 121.133 125.716 -4.583 RESID 153 (A): HA 3.950 3.950 4.101 -0.151 RESID 153 (A): C 173.685 173.685 176.016 -2.331 RESID 153 (A): CA 48.918 48.918 51.833 -2.915 RESID 153 (A): CB 19.782 19.782 19.765 0.017 RESID 153 (A): H 9.909 9.909 8.443 1.466 RESID 154 (N): N 114.548 114.548 115.353 -0.805 RESID 154 (N): HA 4.997 4.997 4.831 0.166 RESID 154 (N): C 173.122 173.122 174.647 -1.525 RESID 154 (N): CA 49.762 49.762 52.185 -2.423 RESID 154 (N): CB 36.515 36.515 40.090 -3.575 RESID 154 (N): H 7.961 7.961 7.809 0.152 RESID 155 (N): N 116.529 116.529 119.077 -2.548 RESID 155 (N): HA 4.729 4.729 4.936 -0.207 RESID 155 (N): C 172.429 172.429 175.212 -2.783 RESID 155 (N): CA 50.297 50.297 53.221 -2.924 RESID 155 (N): CB 35.044 35.044 38.130 -3.086 RESID 155 (N): H 8.504 8.504 8.761 -0.257 RESID 156 (K): N 119.037 119.037 120.937 -1.900 RESID 156 (K): HA 4.542 4.542 4.574 -0.032 RESID 156 (K): C 173.806 173.806 176.382 -2.576 RESID 156 (K): CA 53.672 53.672 55.781 -2.109 RESID 156 (K): CB 30.240 30.240 33.389 -3.149 RESID 156 (K): H 8.163 8.163 7.725 0.438 RESID 157 (S): N 115.687 115.687 119.059 -3.372 RESID 157 (S): HA 4.846 4.846 4.491 0.355 RESID 157 (S): C 169.662 169.662 174.557 -4.895 RESID 157 (S): CA 55.522 55.522 59.134 -3.612 RESID 157 (S): CB 62.860 62.860 63.541 -0.681 RESID 157 (S): H 8.170 8.170 8.628 -0.458 RESID 158 (G): N 108.011 108.011 111.577 -3.566 RESID 158 (G): C 168.077 168.077 171.416 -3.339 RESID 158 (G): CA 43.379 43.379 45.495 -2.116 RESID 158 (G): H 6.737 6.737 8.417 -1.680 RESID 159 (K): N 116.527 116.527 119.312 -2.785 RESID 159 (K): HA 5.322 5.322 5.029 0.293 RESID 159 (K): C 172.738 172.738 174.506 -1.768 RESID 159 (K): CA 52.823 52.823 54.638 -1.815 RESID 159 (K): CB 34.410 34.410 36.539 -2.129 RESID 159 (K): H 7.692 7.692 7.817 -0.125 RESID 160 (F): N 121.737 121.737 119.698 2.039 RESID 160 (F): HA 5.307 5.307 5.135 0.172 RESID 160 (F): C 167.848 167.848 173.484 -5.636 RESID 160 (F): CA 53.005 53.005 56.297 -3.292 RESID 160 (F): CB 38.936 38.936 42.986 -4.050 RESID 160 (F): H 8.645 8.645 8.650 -0.005 RESID 161 (V): N 119.613 119.613 114.586 5.027 RESID 161 (V): HA 5.163 5.163 5.347 -0.184 RESID 161 (V): C 170.425 170.425 174.105 -3.680 RESID 161 (V): CA 56.417 56.417 59.408 -2.991 RESID 161 (V): CB 31.741 31.741 35.350 -3.609 RESID 161 (V): H 9.139 9.139 9.045 0.094 RESID 162 (V): N 121.100 121.100 120.351 0.749 RESID 162 (V): HA 5.772 5.772 5.409 0.363 RESID 162 (V): C 170.672 170.672 173.784 -3.112 RESID 162 (V): CA 55.473 55.473 59.520 -4.047 RESID 162 (V): CB 33.586 33.586 34.878 -1.292 RESID 162 (V): H 8.260 8.260 8.409 -0.149 RESID 163 (D): N 119.011 119.011 123.876 -4.865 RESID 163 (D): HA 5.400 5.400 5.378 0.022 RESID 163 (D): C 172.263 172.263 174.826 -2.563 RESID 163 (D): CA 49.125 49.125 53.093 -3.967 RESID 163 (D): CB 42.234 42.234 44.699 -2.465 RESID 163 (D): H 9.062 9.062 9.287 -0.225 RESID 164 (N): N 117.226 117.226 116.075 1.151 RESID 164 (N): HA 4.477 4.477 4.373 0.104 RESID 164 (N): C 170.700 170.700 174.445 -3.745 RESID 164 (N): CA 52.415 52.415 54.621 -2.206 RESID 164 (N): CB 35.103 35.103 36.977 -1.875 RESID 164 (N): H 9.715 9.715 9.003 0.712 RESID 165 (I): N 118.386 118.386 120.118 -1.732 RESID 165 (I): HA 5.254 5.254 4.540 0.714 RESID 165 (I): C 173.072 173.072 175.212 -2.140 RESID 165 (I): CA 58.897 58.897 61.993 -3.096 RESID 165 (I): CB 34.943 34.943 37.456 -2.513 RESID 165 (I): H 8.526 8.526 7.508 1.018 RESID 166 (K): N 127.554 127.554 125.397 2.157 RESID 166 (K): HA 4.978 4.978 5.173 -0.195 RESID 166 (K): C 170.066 170.066 174.363 -4.297 RESID 166 (K): CA 52.194 52.194 54.375 -2.181 RESID 166 (K): CB 34.833 34.833 36.930 -2.097 RESID 166 (K): H 9.791 9.791 9.251 0.540 RESID 167 (L): N 120.406 120.406 120.596 -0.190 RESID 167 (L): HA 4.620 4.620 5.341 -0.721 RESID 167 (L): C 173.552 173.552 176.161 -2.609 RESID 167 (L): CA 50.392 50.392 53.437 -3.045 RESID 167 (L): CB 40.368 40.368 44.265 -3.897 RESID 167 (L): H 8.376 8.376 8.728 -0.352 RESID 168 (I): N 116.200 116.200 114.264 1.936 RESID 168 (I): HA 4.806 4.806 4.939 -0.133 RESID 168 (I): C 173.581 173.581 174.500 -0.919 RESID 168 (I): CA 57.129 57.129 58.980 -1.851 RESID 168 (I): CB 38.594 38.594 41.690 -3.096 RESID 168 (I): H 8.332 8.332 8.960 -0.628 RESID 169 (G): N 113.856 113.856 108.519 5.337 RESID 169 (G): C 169.165 169.165 174.262 -5.097 RESID 169 (G): CA 42.752 42.752 45.200 -2.449 RESID 169 (G): H 8.731 8.731 8.108 0.623 RESID 170 (A): N 123.523 123.523 124.419 -0.896 RESID 170 (A): HA 4.104 4.104 4.717 -0.613 RESID 170 (A): C 175.017 175.017 176.369 -1.352 RESID 170 (A): CA 49.114 49.114 52.249 -3.135 RESID 170 (A): CB 16.804 16.804 17.563 -0.759 RESID 170 (A): H 8.240 8.240 8.264 -0.024 RESID 171 (L): N 122.226 122.226 120.718 1.508 RESID 171 (L): HA 4.182 4.182 4.592 -0.410 RESID 171 (L): C 174.354 174.354 175.820 -1.466 RESID 171 (L): CA 52.417 52.417 54.877 -2.460 RESID 171 (L): CB 39.826 39.826 42.931 -3.105 RESID 171 (L): H 8.044 8.044 7.792 0.252 N HA C CA CB H RESID 5 (V): 2.487 -0.407 -2.616 -1.896 -3.701 -0.409 RESID 6 (G): 1.806 ----- -2.564 -2.424 ----- 0.015 RESID 7 (E): -5.364 0.200 -2.462 -3.221 -2.369 -0.063 RESID 8 (K): -3.055 -0.449 -2.854 -3.140 -2.957 -0.448 RESID 9 (M): 4.479 -0.276 -2.271 -3.076 -4.365 0.335 RESID 10 (L): 6.727 -0.187 -2.622 -2.552 -2.908 0.813 RESID 11 (D): -1.256 -0.220 -3.457 -0.421 -3.511 0.344 RESID 12 (D): 7.422 0.075 -1.319 -2.985 -5.235 -0.575 RESID 13 (F): 3.529 -0.124 -3.709 -1.201 -4.552 1.443 RESID 14 (E): -3.747 0.460 -2.442 -4.925 -5.817 -0.421 RESID 15 (G): -0.319 ----- -2.621 -2.868 ----- -0.549 RESID 16 (V): 2.984 0.051 -2.774 -3.953 -2.617 0.060 RESID 17 (L): -4.044 -0.231 -1.816 -2.285 -4.335 -0.029 RESID 18 (N): 4.469 -0.035 -3.141 -1.704 -2.403 0.771 RESID 19 (W): -0.712 -0.552 -2.706 -1.572 -3.877 -0.942 RESID 20 (G): 4.052 ----- -1.660 -3.810 ----- 0.425 RESID 21 (S): 0.263 0.200 -3.253 -1.834 -2.743 0.364 RESID 22 (Y): -2.288 0.016 -2.758 -3.775 -1.675 0.565 RESID 23 (S): -5.898 -0.716 -3.294 -1.640 -4.378 -0.064 RESID 24 (G): -3.774 ----- -3.020 -2.164 ----- -0.883 RESID 25 (E): -1.264 -0.042 -3.302 -3.959 -4.391 0.032 RESID 26 (G): 4.367 ----- -2.367 -1.991 ----- 0.116 RESID 27 (A): 0.164 -0.050 -2.135 -2.504 -3.703 -0.519 RESID 28 (K): -3.454 -0.305 -3.560 -3.152 -2.728 -0.258 RESID 29 (V): -4.944 -0.008 -5.218 -2.967 -3.260 -0.246 RESID 30 (S): -0.861 -0.032 -1.980 -3.651 -3.495 0.062 RESID 31 (T): -3.012 0.790 -0.714 -5.258 -0.640 -0.042 RESID 32 (K): -5.116 -0.155 -3.134 -1.525 -0.937 -0.270 RESID 33 (I): 1.445 0.067 -3.082 -3.687 -3.593 0.107 RESID 34 (V): -3.203 -0.113 -2.180 -2.690 -0.887 -0.632 RESID 35 (S): -0.047 -0.283 -3.357 -0.380 -3.040 -0.244 RESID 36 (G): 0.116 ----- -3.617 -3.707 ----- 0.812 RESID 37 (K): 10.678 -0.727 -2.004 -2.394 -3.269 0.475 RESID 38 (T): -0.382 -0.249 -2.724 -3.877 -3.500 -0.752 RESID 39 (G): ----- ----- -2.191 -2.371 ----- ----- RESID 40 (N): 6.719 -0.085 -1.960 -3.317 -3.156 1.951 RESID 41 (G): 4.243 ----- -5.630 -2.493 ----- 0.705 RESID 42 (M): -1.265 0.001 -3.033 -3.159 -1.850 -0.302 RESID 43 (E): 1.483 -0.522 -1.872 -3.112 -3.398 0.361 RESID 44 (V): 5.860 -0.464 -1.760 -1.230 -6.961 0.006 RESID 45 (S): -3.493 -0.037 -2.226 -3.609 -3.706 -0.376 RESID 46 (Y): -1.487 0.055 -4.343 -3.827 -3.598 -0.666 RESID 47 (T): -1.490 0.015 -2.404 -3.816 -1.394 -0.180 RESID 48 (G): -0.566 ----- -2.134 -1.685 ----- -1.219 RESID 49 (T): -4.718 0.122 -3.617 -2.895 -1.351 0.152 RESID 50 (T): 3.733 -0.179 -2.240 -0.956 -2.470 -0.008 RESID 51 (D): -0.781 -0.028 -3.433 -1.820 -3.575 0.220 RESID 52 (G): -2.276 ----- -3.113 -3.246 ----- -0.194 RESID 53 (Y): -7.142 -0.562 -4.759 -2.648 -1.683 -1.213 RESID 54 (W): -5.164 -0.321 -3.313 -3.707 -3.022 -1.494 RESID 55 (G): 1.755 ----- -4.996 -2.654 ----- -0.209 RESID 56 (T): -1.735 0.849 -2.390 -4.621 -2.430 0.445 RESID 57 (V): -3.254 0.607 -4.828 -4.985 -2.245 0.531 RESID 58 (Y): 5.007 0.047 -1.382 -5.438 -7.626 -0.504 RESID 59 (S): 2.797 -0.404 -2.991 -0.854 -3.924 -0.081 RESID 60 (L): -2.160 -0.177 -2.243 -3.973 -2.294 -0.690 RESID 61 (P): ----- 0.177 -3.087 -3.459 -2.869 ----- RESID 62 (D): 0.655 -0.092 -2.731 -3.004 -2.635 -1.222 RESID 63 (G): 3.749 ----- -2.230 -1.500 ----- -0.107 RESID 64 (D): -5.322 0.349 -2.081 -3.087 -4.314 0.223 RESID 65 (W): 10.922 0.108 -2.762 -3.933 -2.224 1.553 RESID 66 (S): -1.743 -0.514 ----- -0.424 -2.420 0.257 RESID 67 (K): ----- ----- -4.880 ----- ----- ----- RESID 68 (W): 2.269 0.240 -2.831 -3.963 2.558 0.255 RESID 69 (L): ----- ----- -1.697 -1.324 1.499 ----- RESID 70 (K): -1.706 -0.399 -5.020 -2.150 -0.289 -0.186 RESID 71 (I): -1.732 0.530 -5.495 -4.940 -0.921 0.340 RESID 72 (S): 0.249 0.409 -3.003 -4.092 -1.171 0.277 RESID 73 (F): -3.847 -0.513 -3.050 -1.850 -2.921 -0.163 RESID 74 (D): -0.199 0.289 -1.612 -3.459 -3.576 -0.064 RESID 75 (I): -1.388 0.728 -2.027 -2.065 -1.406 0.348 RESID 76 (K): -2.468 -0.009 -2.254 -1.479 -3.591 -0.555 RESID 77 (S): -0.229 -0.219 -2.504 -2.948 -2.511 0.576 RESID 78 (V): -3.866 -0.253 -2.810 -2.682 -2.541 -0.695 RESID 79 (D): -0.898 -0.064 -3.825 -3.036 -2.351 0.444 RESID 80 (G): -1.877 ----- -3.846 -2.852 ----- 0.254 RESID 81 (S): 0.366 -0.045 -4.235 -3.429 -2.449 -0.443 RESID 82 (A): 0.541 0.382 -3.166 -2.837 -1.524 0.030 RESID 83 (N): 0.497 -0.074 -2.810 -2.381 -4.473 0.300 RESID 84 (E): 7.930 -0.474 -3.536 -0.096 -5.221 -0.798 RESID 85 (I): 0.407 -0.155 -1.738 -1.117 -1.934 -0.071 RESID 86 (R): -1.862 0.098 -3.634 -1.443 -2.624 0.266 RESID 87 (F): 3.259 -0.732 -4.444 -1.422 -2.721 -0.111 RESID 88 (M): 8.524 -0.201 -3.728 -3.648 -0.752 -1.078 RESID 89 (I): 0.986 -0.633 -3.039 -2.245 -2.944 -0.194 RESID 90 (A): -1.093 ----- -0.273 -3.297 -2.937 -0.360 RESID 91 (E): -3.645 -0.207 -2.817 -2.650 -2.760 -0.435 RESID 92 (K): -3.217 -0.193 -2.785 -1.152 -2.405 -0.558 RESID 93 (S): -3.523 -0.583 -0.957 -4.487 -2.338 -0.892 RESID 94 (I): -0.708 0.052 -2.490 -1.951 -2.294 0.121 RESID 95 (N): -2.119 0.125 -2.601 -4.090 -2.042 -0.015 RESID 96 (G): -1.762 ----- -3.565 -3.084 ----- -0.426 RESID 97 (V): -0.779 -0.181 -3.096 -2.266 -3.386 0.273 RESID 98 (G): -0.361 ----- -3.882 -2.230 ----- 0.015 RESID 99 (D): -3.226 -0.287 -4.000 -4.068 -2.964 0.249 RESID 100 (G): 1.631 ----- -6.034 -4.231 ----- -0.324 RESID 101 (E): -1.305 -0.443 -2.134 -1.497 -0.157 -0.425 RESID 102 (H): 1.891 -0.188 0.952 -1.961 0.888 0.732 RESID 103 (W): -0.576 -0.741 -1.829 -1.303 -4.284 0.351 RESID 104 (V): -2.085 0.244 -0.351 -2.572 -0.846 0.460 RESID 105 (Y): -0.584 -0.377 -1.460 -0.232 -1.006 -0.241 RESID 106 (S): 3.528 -0.092 -2.579 0.168 -4.329 -0.502 RESID 107 (I): 0.780 0.155 -2.250 -2.223 -1.925 0.180 RESID 108 (T): 3.240 -0.032 -3.044 -2.216 -1.998 0.616 RESID 109 (P): ----- -0.290 -4.534 -2.834 -3.143 ----- RESID 110 (D): -0.276 0.078 -3.227 -3.265 -4.107 0.426 RESID 111 (S): -2.300 -0.228 -2.381 -1.576 -2.827 -0.300 RESID 112 (S): 1.243 0.151 -3.206 -2.901 -2.744 0.332 RESID 113 (W): -1.861 -0.206 -2.358 -0.987 -2.651 -0.338 RESID 114 (K): -3.049 -0.063 -3.573 -1.690 -0.398 -0.325 RESID 115 (T): -0.035 0.301 -2.929 -3.368 -2.496 -0.079 RESID 116 (I): 2.603 -0.148 -3.849 -2.180 -1.441 0.416 RESID 117 (E): -2.207 -0.036 -2.108 -3.312 0.138 0.020 RESID 118 (I): 0.319 -0.277 -2.229 -2.737 -3.699 1.360 RESID 119 (P): ----- -0.221 -0.757 -3.655 -2.923 ----- RESID 120 (F): 9.551 0.605 -1.394 -1.015 -1.205 -0.038 RESID 121 (S): -4.896 0.196 -2.063 -3.468 -2.721 0.240 RESID 122 (S): 1.898 0.481 -1.997 -0.826 -1.556 0.574 RESID 123 (F): -1.909 -0.265 -2.376 -1.315 -1.614 0.081 RESID 124 (R): -2.876 0.136 -3.062 -3.243 -2.741 -0.313 RESID 125 (R): 4.483 -1.127 -2.083 -0.651 -3.314 -0.109 RESID 126 (R): 0.162 -0.669 -1.448 -0.791 -1.192 -0.302 RESID 127 (L): -1.104 -0.037 -1.625 -2.869 -1.257 0.277 RESID 128 (D): -2.719 -0.206 -3.494 -2.931 -5.242 0.799 RESID 129 (Y): 1.054 -0.465 -3.345 -1.192 -1.980 -0.637 RESID 130 (Q): -2.184 -0.460 -2.875 -3.225 -1.837 -1.777 RESID 132 (P): ----- -0.031 -1.865 -2.477 -3.021 ----- RESID 133 (G): -3.753 ----- -3.039 -2.338 ----- -0.454 RESID 134 (Q): -3.967 -0.073 -2.718 -2.046 -4.119 -0.338 RESID 135 (D): -4.501 -0.331 -1.994 -2.186 -3.983 0.011 RESID 136 (M): -1.138 -0.258 -1.484 -2.104 -2.644 -0.522 RESID 137 (S): 3.915 -0.289 -1.490 -1.934 -2.307 1.084 RESID 138 (G): 1.755 ----- -3.028 -1.876 ----- 1.929 RESID 139 (T): -0.247 -0.244 -6.066 -3.218 -2.986 0.486 RESID 140 (L): 3.021 -0.614 -3.830 -3.141 -6.165 -0.299 RESID 141 (D): 2.799 -0.276 -3.751 -1.751 -3.297 0.128 RESID 142 (L): -0.640 -0.119 -3.538 -2.678 -1.637 -0.656 RESID 143 (D): -0.766 0.181 -2.788 -2.618 -3.947 0.346 RESID 144 (N): 2.051 0.035 -2.788 -3.504 -1.735 -0.250 RESID 145 (I): 2.876 -0.573 -3.243 -1.712 -4.714 1.613 RESID 146 (D): -1.793 -0.181 -3.269 -3.322 0.390 0.132 RESID 147 (S): -2.654 0.030 -2.719 -3.655 -4.059 0.226 RESID 148 (I): -6.441 0.174 -2.366 -2.991 -2.897 -0.869 RESID 149 (H): -2.760 0.764 -0.397 -2.581 -0.736 -0.093 RESID 150 (F): -4.261 -0.481 -2.312 0.409 -2.085 -0.555 RESID 151 (M): 0.907 -1.144 -4.113 -2.627 -2.644 0.052 RESID 152 (Y): -1.099 0.318 -2.502 -2.100 -0.795 -1.892 RESID 153 (A): -4.583 -0.151 -2.331 -2.915 0.017 1.466 RESID 154 (N): -0.805 0.166 -1.525 -2.423 -3.575 0.152 RESID 155 (N): -2.548 -0.207 -2.783 -2.924 -3.086 -0.257 RESID 156 (K): -1.900 -0.032 -2.576 -2.109 -3.149 0.438 RESID 157 (S): -3.372 0.355 -4.895 -3.612 -0.681 -0.458 RESID 158 (G): -3.566 ----- -3.339 -2.116 ----- -1.680 RESID 159 (K): -2.785 0.293 -1.768 -1.815 -2.129 -0.125 RESID 160 (F): 2.039 0.172 -5.636 -3.292 -4.050 -0.005 RESID 161 (V): 5.027 -0.184 -3.680 -2.991 -3.609 0.094 RESID 162 (V): 0.749 0.363 -3.112 -4.047 -1.292 -0.149 RESID 163 (D): -4.865 0.022 -2.563 -3.967 -2.465 -0.225 RESID 164 (N): 1.151 0.104 -3.745 -2.206 -1.875 0.712 RESID 165 (I): -1.732 0.714 -2.140 -3.096 -2.513 1.018 RESID 166 (K): 2.157 -0.195 -4.297 -2.181 -2.097 0.540 RESID 167 (L): -0.190 -0.721 -2.609 -3.045 -3.897 -0.352 RESID 168 (I): 1.936 -0.133 -0.919 -1.851 -3.096 -0.628 RESID 169 (G): 5.337 ----- -5.097 -2.449 ----- 0.623 RESID 170 (A): -0.896 -0.613 -1.352 -3.135 -0.759 -0.024 RESID 171 (L): 1.508 -0.410 -1.466 -2.460 -3.105 0.252 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 160 Average Difference: 0.225 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 184 Average Difference: 0.103 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 3.028 ppm Count: 166 Average Difference: 2.811 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 2.825 ppm Count: 166 Average Difference: 2.606 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 3.014 ppm Count: 146 Average Difference: 2.626 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 160 Average Difference: 0.016 +/- 0.630 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 126.573 -7.662 RESID 2 (A): HA 4.038 4.038 4.822 -0.784 RESID 2 (A): C 173.886 173.886 175.707 -1.821 RESID 2 (A): CA 48.021 48.021 51.717 -3.696 RESID 2 (A): CB 19.688 19.688 20.750 -1.062 RESID 2 (A): H 9.493 9.493 8.509 0.984 RESID 5 (V): N 119.415 119.415 114.396 5.019 RESID 5 (V): HA 4.069 4.069 4.582 -0.513 RESID 5 (V): C 173.798 173.798 175.189 -1.391 RESID 5 (V): CA 59.682 59.682 60.816 -1.134 RESID 5 (V): CB 29.997 29.997 33.998 -4.001 RESID 5 (V): H 7.656 7.656 7.854 -0.198 RESID 6 (G): N 112.487 112.487 109.687 2.800 RESID 6 (G): C 170.516 170.516 174.238 -3.722 RESID 6 (G): CA 43.067 43.067 45.174 -2.107 RESID 6 (G): H 8.680 8.680 8.647 0.033 RESID 7 (E): N 117.326 117.326 120.879 -3.553 RESID 7 (E): HA 5.244 5.244 4.448 0.796 RESID 7 (E): C 172.529 172.529 175.544 -3.015 RESID 7 (E): CA 52.023 52.023 57.198 -5.175 RESID 7 (E): CB 31.125 31.125 29.933 1.192 RESID 7 (E): H 7.947 7.947 7.970 -0.023 RESID 8 (K): N 122.590 122.590 125.113 -2.523 RESID 8 (K): HA 4.168 4.168 4.554 -0.386 RESID 8 (K): C 171.730 171.730 175.022 -3.292 RESID 8 (K): CA 52.385 52.385 54.822 -2.437 RESID 8 (K): CB 32.800 32.800 35.561 -2.761 RESID 8 (K): H 8.231 8.231 8.699 -0.468 RESID 9 (M): N 128.561 128.561 121.939 6.622 RESID 9 (M): HA 4.307 4.307 4.478 -0.171 RESID 9 (M): C 172.803 172.803 176.006 -3.203 RESID 9 (M): CA 52.889 52.889 55.600 -2.711 RESID 9 (M): CB 27.937 27.937 32.989 -5.052 RESID 9 (M): H 8.911 8.911 8.657 0.254 RESID 10 (L): N 129.819 129.819 121.449 8.370 RESID 10 (L): HA 4.529 4.529 4.602 -0.073 RESID 10 (L): C 174.825 174.825 176.441 -1.616 RESID 10 (L): CA 53.397 53.397 55.623 -2.226 RESID 10 (L): CB 40.054 40.054 43.316 -3.262 RESID 10 (L): H 9.648 9.648 9.000 0.648 RESID 11 (D): N 115.392 115.392 118.279 -2.887 RESID 11 (D): HA 4.544 4.544 4.751 -0.207 RESID 11 (D): C 170.600 170.600 173.934 -3.334 RESID 11 (D): CA 53.030 53.030 53.937 -0.907 RESID 11 (D): CB 39.845 39.845 43.431 -3.587 RESID 11 (D): H 7.998 7.998 7.702 0.296 RESID 12 (D): N 124.013 124.013 124.289 -0.276 RESID 12 (D): HA 4.660 4.660 4.730 -0.070 RESID 12 (D): C 174.882 174.882 176.461 -1.579 RESID 12 (D): CA 50.115 50.115 53.328 -3.213 RESID 12 (D): CB 37.821 37.821 41.542 -3.721 RESID 12 (D): H 7.883 7.883 8.656 -0.773 RESID 13 (F): N 117.201 117.201 115.430 1.771 RESID 13 (F): HA 4.053 4.053 4.171 -0.118 RESID 13 (F): C 171.859 171.859 175.093 -3.234 RESID 13 (F): CA 58.666 58.666 58.612 0.054 RESID 13 (F): CB 31.854 31.854 36.170 -4.316 RESID 13 (F): H 9.163 9.163 7.964 1.199 RESID 14 (E): N 112.860 112.860 117.265 -4.405 RESID 14 (E): HA 4.851 4.851 4.351 0.500 RESID 14 (E): C 175.090 175.090 177.189 -2.099 RESID 14 (E): CA 51.695 51.695 56.474 -4.779 RESID 14 (E): CB 24.660 24.660 29.083 -4.423 RESID 14 (E): H 7.999 7.999 8.400 -0.401 RESID 15 (G): N 110.114 110.114 107.820 2.294 RESID 15 (G): C 171.456 171.456 173.124 -1.668 RESID 15 (G): CA 41.552 41.552 45.024 -3.472 RESID 15 (G): H 7.933 7.933 7.346 0.587 RESID 16 (V): N 121.850 121.850 121.137 0.713 RESID 16 (V): HA 4.038 4.038 4.263 -0.225 RESID 16 (V): C 172.975 172.975 175.862 -2.887 RESID 16 (V): CA 59.093 59.093 62.010 -2.917 RESID 16 (V): CB 29.945 29.945 33.054 -3.109 RESID 16 (V): H 8.122 8.122 8.175 -0.053 RESID 17 (L): N 124.314 124.314 128.164 -3.850 RESID 17 (L): HA 4.663 4.663 4.593 0.070 RESID 17 (L): C 174.567 174.567 176.905 -2.338 RESID 17 (L): CA 52.524 52.524 55.495 -2.971 RESID 17 (L): CB 38.660 38.660 42.474 -3.814 RESID 17 (L): H 8.406 8.406 8.551 -0.145 RESID 18 (N): N 127.412 127.412 123.229 4.183 RESID 18 (N): HA 4.871 4.871 4.887 -0.016 RESID 18 (N): C 171.344 171.344 175.006 -3.662 RESID 18 (N): CA 50.842 50.842 52.486 -1.644 RESID 18 (N): CB 36.763 36.763 39.214 -2.451 RESID 18 (N): H 9.816 9.816 9.069 0.747 RESID 19 (W): N 119.781 119.781 121.094 -1.313 RESID 19 (W): HA 4.839 4.839 5.043 -0.203 RESID 19 (W): C 174.849 174.849 177.184 -2.335 RESID 19 (W): CA 55.103 55.103 57.126 -2.023 RESID 19 (W): CB 27.089 27.089 30.016 -2.927 RESID 19 (W): H 6.885 6.885 7.793 -0.908 RESID 20 (G): N 113.314 113.314 110.206 3.108 RESID 20 (G): C 171.151 171.151 173.665 -2.514 RESID 20 (G): CA 40.888 40.888 44.524 -3.636 RESID 20 (G): H 9.462 9.462 8.827 0.635 RESID 21 (S): N 115.038 115.038 122.250 -7.212 RESID 21 (S): HA 5.475 5.475 5.082 0.393 RESID 21 (S): C 170.160 170.160 173.928 -3.768 RESID 21 (S): CA 55.822 55.822 58.378 -2.556 RESID 21 (S): CB 63.809 63.809 64.550 -0.742 RESID 21 (S): H 8.859 8.859 8.613 0.246 RESID 22 (Y): N 118.021 118.021 119.647 -1.626 RESID 22 (Y): HA 5.101 5.101 5.000 0.101 RESID 22 (Y): C 170.458 170.458 173.315 -2.857 RESID 22 (Y): CA 53.421 53.421 56.572 -3.151 RESID 22 (Y): CB 37.562 37.562 40.598 -3.036 RESID 22 (Y): H 8.649 8.649 8.999 -0.350 RESID 23 (S): N 109.482 109.482 115.581 -6.099 RESID 23 (S): HA 4.678 4.678 5.005 -0.327 RESID 23 (S): C 169.706 169.706 173.528 -3.822 RESID 23 (S): CA 55.522 55.522 56.404 -0.882 RESID 23 (S): CB 62.032 62.032 66.777 -4.745 RESID 23 (S): H 8.313 8.313 8.197 0.116 RESID 24 (G): N 103.259 103.259 107.595 -4.336 RESID 24 (G): C 170.001 170.001 175.530 -5.529 RESID 24 (G): CA 42.577 42.577 43.497 -0.920 RESID 24 (G): H 7.126 7.126 7.769 -0.643 RESID 25 (E): N 116.189 116.189 120.208 -4.019 RESID 25 (E): HA 3.900 3.900 4.027 -0.127 RESID 25 (E): C 173.537 173.537 178.211 -4.674 RESID 25 (E): CA 53.365 53.365 59.014 -5.649 RESID 25 (E): CB 24.862 24.862 29.207 -4.345 RESID 25 (E): H 8.893 8.893 8.803 0.090 RESID 26 (G): N 106.643 106.643 106.403 0.240 RESID 26 (G): C 171.415 171.415 173.697 -2.282 RESID 26 (G): CA 42.936 42.936 44.876 -1.940 RESID 26 (G): H 8.354 8.354 8.619 -0.265 RESID 27 (A): N 123.381 123.381 122.032 1.349 RESID 27 (A): HA 4.460 4.460 5.103 -0.643 RESID 27 (A): C 174.027 174.027 176.175 -2.148 RESID 27 (A): CA 49.327 49.327 50.702 -1.375 RESID 27 (A): CB 17.239 17.239 21.447 -4.208 RESID 27 (A): H 6.985 6.985 7.192 -0.207 RESID 28 (K): N 117.403 117.403 117.933 -0.530 RESID 28 (K): HA 4.670 4.670 4.941 -0.271 RESID 28 (K): C 171.111 171.111 174.621 -3.510 RESID 28 (K): CA 52.179 52.179 55.014 -2.836 RESID 28 (K): CB 34.430 34.430 37.359 -2.929 RESID 28 (K): H 8.514 8.514 8.703 -0.189 RESID 29 (V): N 117.856 117.856 120.520 -2.664 RESID 29 (V): HA 5.059 5.059 4.289 0.770 RESID 29 (V): C 169.490 169.490 174.458 -4.968 RESID 29 (V): CA 56.865 56.865 59.449 -2.584 RESID 29 (V): CB 31.220 31.220 34.467 -3.247 RESID 29 (V): H 8.222 8.222 8.540 -0.318 RESID 30 (S): N 120.606 120.606 120.032 0.574 RESID 30 (S): HA 4.782 4.782 4.597 0.185 RESID 30 (S): C 170.056 170.056 172.292 -2.236 RESID 30 (S): CA 54.210 54.210 57.671 -3.461 RESID 30 (S): CB 62.973 62.973 64.304 -1.331 RESID 30 (S): H 8.616 8.616 7.975 0.641 RESID 31 (T): N 112.519 112.519 120.796 -8.277 RESID 31 (T): HA 5.458 5.458 5.000 0.458 RESID 31 (T): C 171.658 171.658 173.975 -2.317 RESID 31 (T): CA 55.997 55.997 60.960 -4.963 RESID 31 (T): CB 69.505 69.505 69.881 -0.376 RESID 31 (T): H 8.289 8.289 8.124 0.165 RESID 32 (K): N 119.281 119.281 124.152 -4.871 RESID 32 (K): HA 4.516 4.516 4.567 -0.051 RESID 32 (K): C 171.474 171.474 174.258 -2.784 RESID 32 (K): CA 52.702 52.702 54.939 -2.237 RESID 32 (K): CB 33.801 33.801 34.489 -0.688 RESID 32 (K): H 8.338 8.338 8.902 -0.564 RESID 33 (I): N 124.191 124.191 122.555 1.636 RESID 33 (I): HA 4.784 4.784 4.891 -0.107 RESID 33 (I): C 173.484 173.484 176.394 -2.910 RESID 33 (I): CA 57.117 57.117 60.039 -2.922 RESID 33 (I): CB 33.215 33.215 37.515 -4.300 RESID 33 (I): H 8.600 8.600 8.457 0.143 RESID 34 (V): N 121.673 121.673 121.488 0.185 RESID 34 (V): HA 4.634 4.634 4.555 0.079 RESID 34 (V): C 172.431 172.431 174.329 -1.898 RESID 34 (V): CA 56.386 56.386 58.907 -2.521 RESID 34 (V): CB 33.771 33.771 34.147 -0.376 RESID 34 (V): H 8.290 8.290 8.865 -0.575 RESID 35 (S): N 115.567 115.567 116.422 -0.855 RESID 35 (S): HA 4.383 4.383 4.853 -0.470 RESID 35 (S): C 171.802 171.802 174.904 -3.102 RESID 35 (S): CA 58.272 58.272 59.077 -0.805 RESID 35 (S): CB 60.316 60.316 64.259 -3.943 RESID 35 (S): H 8.211 8.211 8.504 -0.293 RESID 36 (G): N 113.901 113.901 111.962 1.939 RESID 36 (G): C 170.141 170.141 173.305 -3.164 RESID 36 (G): CA 40.427 40.427 43.710 -3.283 RESID 36 (G): H 9.139 9.139 8.524 0.615 RESID 37 (K): N 129.295 129.295 118.733 10.562 RESID 37 (K): HA 3.157 3.157 3.573 -0.416 RESID 37 (K): C 174.767 174.767 176.552 -1.785 RESID 37 (K): CA 55.258 55.258 57.472 -2.214 RESID 37 (K): CB 29.133 29.133 32.069 -2.936 RESID 37 (K): H 8.397 8.397 7.882 0.515 RESID 38 (T): N 109.702 109.702 111.090 -1.388 RESID 38 (T): HA 4.187 4.187 4.444 -0.257 RESID 38 (T): C 171.554 171.554 174.790 -3.236 RESID 38 (T): CA 56.978 56.978 60.813 -3.835 RESID 38 (T): CB 67.587 67.587 70.868 -3.281 RESID 38 (T): H 7.329 7.329 7.931 -0.602 RESID 39 (G): C 172.157 172.157 174.295 -2.138 RESID 39 (G): CA 43.730 43.730 46.668 -2.938 RESID 40 (N): N 129.447 129.447 123.089 6.358 RESID 40 (N): HA 5.328 5.328 5.303 0.025 RESID 40 (N): C 173.472 173.472 175.310 -1.838 RESID 40 (N): CA 50.075 50.075 53.648 -3.573 RESID 40 (N): CB 37.921 37.921 40.488 -2.567 RESID 40 (N): H 10.806 10.806 8.906 1.900 RESID 41 (G): N 111.071 111.071 106.932 4.139 RESID 41 (G): C 166.402 166.402 172.028 -5.626 RESID 41 (G): CA 41.543 41.543 44.518 -2.975 RESID 41 (G): H 9.527 9.527 8.697 0.830 RESID 42 (M): N 118.852 118.852 119.519 -0.667 RESID 42 (M): HA 4.664 4.664 4.711 -0.047 RESID 42 (M): C 170.893 170.893 173.862 -2.969 RESID 42 (M): CA 51.269 51.269 53.267 -1.998 RESID 42 (M): CB 33.077 33.077 35.067 -1.990 RESID 42 (M): H 7.365 7.365 8.056 -0.691 RESID 43 (E): N 128.010 128.010 125.626 2.384 RESID 43 (E): HA 4.660 4.660 5.175 -0.515 RESID 43 (E): C 172.450 172.450 174.197 -1.747 RESID 43 (E): CA 51.351 51.351 54.239 -2.888 RESID 43 (E): CB 30.098 30.098 34.257 -4.159 RESID 43 (E): H 9.209 9.209 8.864 0.345 RESID 44 (V): N 131.323 131.323 123.724 7.599 RESID 44 (V): HA 4.158 4.158 4.524 -0.366 RESID 44 (V): C 171.459 171.459 173.931 -2.472 RESID 44 (V): CA 58.082 58.082 59.976 -1.894 RESID 44 (V): CB 28.634 28.634 34.264 -5.630 RESID 44 (V): H 8.875 8.875 8.498 0.377 RESID 45 (S): N 120.580 120.580 118.656 1.924 RESID 45 (S): HA 4.765 4.765 4.663 0.102 RESID 45 (S): C 170.275 170.275 173.475 -3.200 RESID 45 (S): CA 53.422 53.422 56.483 -3.061 RESID 45 (S): CB 61.255 61.255 63.477 -2.222 RESID 45 (S): H 8.367 8.367 8.106 0.261 RESID 46 (Y): N 123.307 123.307 127.077 -3.770 RESID 46 (Y): HA 5.102 5.102 4.208 0.894 RESID 46 (Y): C 171.426 171.426 175.690 -4.264 RESID 46 (Y): CA 52.054 52.054 57.247 -5.193 RESID 46 (Y): CB 37.217 37.217 39.844 -2.627 RESID 46 (Y): H 8.334 8.334 8.838 -0.504 RESID 47 (T): N 118.464 118.464 120.119 -1.655 RESID 47 (T): HA 4.588 4.588 4.632 -0.044 RESID 47 (T): C 171.383 171.383 173.799 -2.416 RESID 47 (T): CA 57.858 57.858 61.544 -3.686 RESID 47 (T): CB 68.591 68.591 69.084 -0.493 RESID 47 (T): H 8.787 8.787 8.926 -0.139 RESID 48 (G): N 112.382 112.382 112.065 0.317 RESID 48 (G): C 170.390 170.390 173.084 -2.694 RESID 48 (G): CA 42.053 42.053 44.243 -2.190 RESID 48 (G): H 7.539 7.539 8.241 -0.702 RESID 49 (T): N 106.661 106.661 110.745 -4.084 RESID 49 (T): HA 4.706 4.706 4.842 -0.136 RESID 49 (T): C 172.345 172.345 175.950 -3.605 RESID 49 (T): CA 57.111 57.111 60.524 -3.413 RESID 49 (T): CB 69.501 69.501 71.711 -2.210 RESID 49 (T): H 7.897 7.897 7.921 -0.024 RESID 50 (T): N 118.387 118.387 114.841 3.546 RESID 50 (T): HA 3.909 3.909 4.277 -0.368 RESID 50 (T): C 172.491 172.491 174.547 -2.056 RESID 50 (T): CA 64.451 64.451 64.077 0.374 RESID 50 (T): CB 66.225 66.225 68.210 -1.985 RESID 50 (T): H 8.739 8.739 8.644 0.095 RESID 51 (D): N 117.881 117.881 119.966 -2.085 RESID 51 (D): HA 4.800 4.800 4.907 -0.107 RESID 51 (D): C 172.713 172.713 175.365 -2.652 RESID 51 (D): CA 52.027 52.027 54.116 -2.089 RESID 51 (D): CB 38.434 38.434 42.233 -3.799 RESID 51 (D): H 8.562 8.562 7.708 0.854 RESID 52 (G): N 107.214 107.214 109.500 -2.286 RESID 52 (G): C 169.555 169.555 173.075 -3.520 RESID 52 (G): CA 42.765 42.765 44.657 -1.893 RESID 52 (G): H 7.486 7.486 7.726 -0.240 RESID 53 (Y): N 112.696 112.696 123.878 -11.182 RESID 53 (Y): HA 3.384 3.384 3.577 -0.193 RESID 53 (Y): C 168.920 168.920 173.883 -4.963 RESID 53 (Y): CA 51.826 51.826 55.547 -3.721 RESID 53 (Y): CB 38.843 38.843 39.548 -0.705 RESID 53 (Y): H 6.745 6.745 8.077 -1.332 RESID 54 (W): N 112.565 112.565 116.554 -3.989 RESID 54 (W): HA 5.176 5.176 5.593 -0.417 RESID 54 (W): C 170.886 170.886 174.745 -3.859 RESID 54 (W): CA 52.083 52.083 55.890 -3.807 RESID 54 (W): CB 29.623 29.623 32.922 -3.299 RESID 54 (W): H 6.210 6.210 7.788 -1.578 RESID 55 (G): N 108.401 108.401 106.838 1.563 RESID 55 (G): C 167.661 167.661 171.397 -3.736 RESID 55 (G): CA 43.201 43.201 46.043 -2.842 RESID 55 (G): H 8.512 8.512 9.094 -0.582 RESID 56 (T): N 113.411 113.411 114.174 -0.763 RESID 56 (T): HA 5.692 5.692 4.860 0.832 RESID 56 (T): C 170.091 170.091 172.877 -2.786 RESID 56 (T): CA 56.843 56.843 60.866 -4.023 RESID 56 (T): CB 68.755 68.755 71.467 -2.712 RESID 56 (T): H 9.346 9.346 8.696 0.650 RESID 57 (V): N 123.444 123.444 125.596 -2.152 RESID 57 (V): HA 5.286 5.286 4.788 0.498 RESID 57 (V): C 168.948 168.948 173.951 -5.003 RESID 57 (V): CA 55.687 55.687 60.619 -4.932 RESID 57 (V): CB 33.066 33.066 35.005 -1.939 RESID 57 (V): H 8.773 8.773 8.408 0.365 RESID 58 (Y): N 130.962 130.962 127.244 3.718 RESID 58 (Y): HA 4.399 4.399 4.442 -0.043 RESID 58 (Y): C 171.811 171.811 173.410 -1.599 RESID 58 (Y): CA 50.946 50.946 55.900 -4.954 RESID 58 (Y): CB 34.494 34.494 41.446 -6.952 RESID 58 (Y): H 8.446 8.446 9.066 -0.620 RESID 59 (S): N 122.943 122.943 121.433 1.510 RESID 59 (S): HA 4.106 4.106 4.463 -0.357 RESID 59 (S): C 170.628 170.628 173.112 -2.484 RESID 59 (S): CA 55.201 55.201 57.406 -2.205 RESID 59 (S): CB 59.629 59.629 64.011 -4.382 RESID 59 (S): H 8.134 8.134 7.998 0.136 RESID 60 (L): N 127.052 127.052 127.842 -0.790 RESID 60 (L): HA 3.962 3.962 4.401 -0.439 RESID 60 (L): C 174.212 174.212 176.314 -2.102 RESID 60 (L): CA 49.918 49.918 52.652 -2.734 RESID 60 (L): CB 39.095 39.095 41.862 -2.767 RESID 60 (L): H 7.663 7.663 8.502 -0.839 RESID 61 (P): HA 4.356 4.356 4.424 -0.068 RESID 61 (P): C 173.235 173.235 176.108 -2.873 RESID 61 (P): CA 61.138 61.138 63.990 -2.852 RESID 61 (P): CB 29.071 29.071 32.492 -3.421 RESID 62 (D): N 115.716 115.716 119.530 -3.814 RESID 62 (D): HA 4.601 4.601 4.767 -0.166 RESID 62 (D): C 172.630 172.630 175.349 -2.719 RESID 62 (D): CA 50.488 50.488 54.206 -3.718 RESID 62 (D): CB 39.854 39.854 42.965 -3.111 RESID 62 (D): H 6.803 6.803 8.207 -1.404 RESID 63 (G): N 112.661 112.661 111.409 1.252 RESID 63 (G): C 170.109 170.109 172.347 -2.238 RESID 63 (G): CA 42.805 42.805 44.230 -1.425 RESID 63 (G): H 8.317 8.317 8.647 -0.330 RESID 64 (D): N 114.863 114.863 120.015 -5.152 RESID 64 (D): HA 5.097 5.097 4.876 0.221 RESID 64 (D): C 174.212 174.212 175.440 -1.228 RESID 64 (D): CA 49.918 49.918 52.636 -2.718 RESID 64 (D): CB 36.885 36.885 41.474 -4.590 RESID 64 (D): H 7.648 7.648 8.099 -0.451 RESID 65 (W): N 130.890 130.890 122.876 8.014 RESID 65 (W): HA 5.181 5.181 5.037 0.144 RESID 65 (W): C 173.655 173.655 176.382 -2.727 RESID 65 (W): CA 51.834 51.834 56.133 -4.299 RESID 65 (W): CB 26.485 26.485 29.309 -2.824 RESID 65 (W): H 9.555 9.555 8.035 1.520 RESID 66 (S): N 113.932 113.932 115.321 -1.389 RESID 66 (S): HA 3.824 3.824 4.159 -0.335 RESID 66 (S): CA 59.471 59.471 59.913 -0.441 RESID 66 (S): CB 60.352 60.352 62.715 -2.363 RESID 66 (S): H 8.376 8.376 7.907 0.469 RESID 67 (K): C 172.533 172.533 175.518 -2.985 RESID 68 (W): N 121.153 121.153 115.822 5.331 RESID 68 (W): HA 4.920 4.920 4.281 0.639 RESID 68 (W): C 171.727 171.727 175.571 -3.844 RESID 68 (W): CA 53.278 53.278 57.901 -4.623 RESID 68 (W): CB 33.263 33.263 26.145 7.118 RESID 68 (W): H 7.864 7.864 7.710 0.154 RESID 69 (L): C 175.012 175.012 177.159 -2.147 RESID 69 (L): CA 53.408 53.408 54.065 -0.657 RESID 69 (L): CB 43.978 43.978 43.555 0.423 RESID 70 (K): N 117.211 117.211 118.776 -1.565 RESID 70 (K): HA 4.200 4.200 4.691 -0.491 RESID 70 (K): C 169.739 169.739 174.833 -5.094 RESID 70 (K): CA 50.494 50.494 54.495 -4.001 RESID 70 (K): CB 34.661 34.661 36.321 -1.660 RESID 70 (K): H 8.154 8.154 8.812 -0.658 RESID 71 (I): N 118.421 118.421 120.792 -2.371 RESID 71 (I): HA 5.020 5.020 4.753 0.267 RESID 71 (I): C 169.064 169.064 174.332 -5.268 RESID 71 (I): CA 55.070 55.070 59.778 -4.708 RESID 71 (I): CB 39.510 39.510 40.718 -1.208 RESID 71 (I): H 7.637 7.637 8.262 -0.625 RESID 72 (S): N 120.731 120.731 120.338 0.393 RESID 72 (S): HA 5.685 5.685 5.308 0.377 RESID 72 (S): C 170.043 170.043 173.156 -3.113 RESID 72 (S): CA 52.116 52.116 56.311 -4.195 RESID 72 (S): CB 63.663 63.663 65.042 -1.379 RESID 72 (S): H 9.067 9.067 8.914 0.153 RESID 73 (F): N 117.217 117.217 121.006 -3.789 RESID 73 (F): HA 5.145 5.145 5.612 -0.467 RESID 73 (F): C 170.129 170.129 173.309 -3.180 RESID 73 (F): CA 53.597 53.597 55.430 -1.833 RESID 73 (F): CB 38.407 38.407 42.000 -3.593 RESID 73 (F): H 7.912 7.912 8.485 -0.573 RESID 74 (D): N 119.911 119.911 120.988 -1.077 RESID 74 (D): HA 5.960 5.960 5.720 0.240 RESID 74 (D): C 173.482 173.482 175.059 -1.577 RESID 74 (D): CA 50.670 50.670 54.329 -3.659 RESID 74 (D): CB 41.225 41.225 44.625 -3.400 RESID 74 (D): H 8.827 8.827 8.985 -0.158 RESID 75 (I): N 121.069 121.069 123.166 -2.097 RESID 75 (I): HA 6.067 6.067 5.394 0.673 RESID 75 (I): C 171.095 171.095 173.329 -2.234 RESID 75 (I): CA 57.461 57.461 59.384 -1.923 RESID 75 (I): CB 41.564 41.564 42.901 -1.337 RESID 75 (I): H 9.550 9.550 9.245 0.305 RESID 76 (K): N 124.463 124.463 125.114 -0.651 RESID 76 (K): HA 4.633 4.633 4.862 -0.229 RESID 76 (K): C 172.004 172.004 174.339 -2.335 RESID 76 (K): CA 53.150 53.150 54.598 -1.448 RESID 76 (K): CB 32.389 32.389 36.569 -4.180 RESID 76 (K): H 8.274 8.274 8.821 -0.547 RESID 77 (S): N 119.033 119.033 117.512 1.521 RESID 77 (S): HA 4.603 4.603 4.660 -0.057 RESID 77 (S): C 172.505 172.505 175.156 -2.651 RESID 77 (S): CA 54.728 54.728 58.439 -3.711 RESID 77 (S): CB 61.565 61.565 63.814 -2.249 RESID 77 (S): H 9.149 9.149 8.618 0.531 RESID 78 (V): N 119.790 119.790 121.949 -2.159 RESID 78 (V): HA 4.182 4.182 4.429 -0.247 RESID 78 (V): C 172.726 172.726 176.227 -3.501 RESID 78 (V): CA 59.438 59.438 62.462 -3.023 RESID 78 (V): CB 29.979 29.979 33.160 -3.181 RESID 78 (V): H 7.955 7.955 8.778 -0.823 RESID 79 (D): N 119.326 119.326 121.316 -1.990 RESID 79 (D): HA 4.548 4.548 4.515 0.033 RESID 79 (D): C 174.036 174.036 177.379 -3.343 RESID 79 (D): CA 50.812 50.812 55.650 -4.838 RESID 79 (D): CB 38.852 38.852 42.156 -3.304 RESID 79 (D): H 8.067 8.067 8.134 -0.067 RESID 80 (G): N 108.328 108.328 107.980 0.348 RESID 80 (G): C 171.629 171.629 174.592 -2.963 RESID 80 (G): CA 42.838 42.838 44.758 -1.920 RESID 80 (G): H 8.210 8.210 8.041 0.169 RESID 81 (S): N 116.160 116.160 118.363 -2.203 RESID 81 (S): HA 4.377 4.377 4.447 -0.070 RESID 81 (S): C 171.425 171.425 174.193 -2.768 RESID 81 (S): CA 55.327 55.327 58.785 -3.458 RESID 81 (S): CB 61.781 61.781 64.013 -2.232 RESID 81 (S): H 8.026 8.026 8.422 -0.396 RESID 82 (A): N 128.179 128.179 126.413 1.766 RESID 82 (A): HA 4.808 4.808 4.495 0.313 RESID 82 (A): C 173.052 173.052 177.015 -3.963 RESID 82 (A): CA 48.797 48.797 50.768 -1.971 RESID 82 (A): CB 16.231 16.231 17.509 -1.278 RESID 82 (A): H 8.575 8.575 8.442 0.133 RESID 83 (N): N 119.957 119.957 119.246 0.711 RESID 83 (N): HA 4.863 4.863 4.579 0.284 RESID 83 (N): C 170.563 170.563 175.043 -4.480 RESID 83 (N): CA 50.517 50.517 54.119 -3.602 RESID 83 (N): CB 38.523 38.523 39.846 -1.323 RESID 83 (N): H 8.181 8.181 7.755 0.426 RESID 84 (E): N 127.466 127.466 126.032 1.434 RESID 84 (E): HA 4.505 4.505 4.616 -0.111 RESID 84 (E): C 171.338 171.338 176.001 -4.663 RESID 84 (E): CA 54.564 54.564 56.447 -1.883 RESID 84 (E): CB 28.437 28.437 30.724 -2.287 RESID 84 (E): H 8.030 8.030 8.534 -0.504 RESID 85 (I): N 117.650 117.650 119.237 -1.587 RESID 85 (I): HA 4.441 4.441 4.857 -0.416 RESID 85 (I): C 171.646 171.646 173.877 -2.231 RESID 85 (I): CA 57.923 57.923 58.806 -0.883 RESID 85 (I): CB 40.072 40.072 41.944 -1.872 RESID 85 (I): H 8.785 8.785 8.809 -0.024 RESID 86 (R): N 116.240 116.240 118.633 -2.393 RESID 86 (R): HA 5.223 5.223 5.315 -0.092 RESID 86 (R): C 171.571 171.571 174.893 -3.322 RESID 86 (R): CA 52.830 52.830 54.210 -1.380 RESID 86 (R): CB 31.905 31.905 34.928 -3.023 RESID 86 (R): H 9.004 9.004 8.640 0.364 RESID 87 (F): N 123.240 123.240 119.981 3.259 RESID 87 (F): HA 5.283 5.283 5.575 -0.292 RESID 87 (F): C 170.766 170.766 174.954 -4.188 RESID 87 (F): CA 53.640 53.640 56.506 -2.866 RESID 87 (F): CB 39.828 39.828 43.167 -3.339 RESID 87 (F): H 9.078 9.078 9.268 -0.190 RESID 88 (M): N 129.716 129.716 121.592 8.124 RESID 88 (M): HA 5.645 5.645 5.914 -0.269 RESID 88 (M): C 170.510 170.510 174.307 -3.797 RESID 88 (M): CA 50.807 50.807 54.636 -3.829 RESID 88 (M): CB 37.032 37.032 37.478 -0.446 RESID 88 (M): H 8.668 8.668 9.452 -0.784 RESID 89 (I): N 124.543 124.543 124.124 0.419 RESID 89 (I): HA 4.319 4.319 4.915 -0.596 RESID 89 (I): C 170.827 170.827 174.175 -3.348 RESID 89 (I): CA 57.785 57.785 59.862 -2.077 RESID 89 (I): CB 38.731 38.731 41.721 -2.990 RESID 89 (I): H 9.092 9.092 9.337 -0.245 RESID 90 (A): N 128.515 128.515 129.479 -0.964 RESID 90 (A): C 175.845 175.845 175.918 -0.073 RESID 90 (A): CA 46.613 46.613 49.864 -3.251 RESID 90 (A): CB 18.115 18.115 21.225 -3.110 RESID 90 (A): H 8.586 8.586 8.990 -0.404 RESID 91 (E): N 121.430 121.430 125.271 -3.841 RESID 91 (E): HA 4.498 4.498 5.078 -0.580 RESID 91 (E): C 173.922 173.922 177.005 -3.083 RESID 91 (E): CA 52.879 52.879 55.061 -2.182 RESID 91 (E): CB 29.600 29.600 32.676 -3.076 RESID 91 (E): H 8.567 8.567 9.133 -0.566 RESID 92 (K): N 117.547 117.547 121.014 -3.467 RESID 92 (K): HA 4.162 4.162 4.499 -0.337 RESID 92 (K): C 174.625 174.625 176.895 -2.270 RESID 92 (K): CA 54.194 54.194 55.141 -0.946 RESID 92 (K): CB 30.310 30.310 32.653 -2.342 RESID 92 (K): H 7.811 7.811 8.246 -0.435 RESID 93 (S): N 114.967 114.967 118.799 -3.832 RESID 93 (S): HA 3.991 3.991 4.723 -0.732 RESID 93 (S): C 174.908 174.908 177.027 -2.119 RESID 93 (S): CA 53.457 53.457 57.490 -4.033 RESID 93 (S): CB 61.280 61.280 63.863 -2.583 RESID 93 (S): H 8.003 8.003 8.842 -0.839 RESID 94 (I): N 121.963 121.963 124.436 -2.473 RESID 94 (I): HA 4.213 4.213 3.867 0.346 RESID 94 (I): C 173.932 173.932 176.485 -2.553 RESID 94 (I): CA 60.133 60.133 63.368 -3.235 RESID 94 (I): CB 35.695 35.695 37.790 -2.095 RESID 94 (I): H 9.066 9.066 8.987 0.079 RESID 95 (N): N 117.377 117.377 118.204 -0.827 RESID 95 (N): HA 4.888 4.888 4.802 0.086 RESID 95 (N): C 173.552 173.552 175.916 -2.364 RESID 95 (N): CA 48.970 48.970 52.952 -3.982 RESID 95 (N): CB 36.412 36.412 39.181 -2.769 RESID 95 (N): H 8.017 8.017 7.972 0.045 RESID 96 (G): N 106.661 106.661 109.197 -2.536 RESID 96 (G): C 170.491 170.491 173.995 -3.504 RESID 96 (G): CA 43.048 43.048 46.009 -2.961 RESID 96 (G): H 7.311 7.311 7.842 -0.531 RESID 97 (V): N 119.605 119.605 121.944 -2.339 RESID 97 (V): HA 4.191 4.191 4.224 -0.033 RESID 97 (V): C 173.482 173.482 176.558 -3.076 RESID 97 (V): CA 58.932 58.932 61.557 -2.625 RESID 97 (V): CB 30.676 30.676 32.723 -2.047 RESID 97 (V): H 7.551 7.551 7.295 0.256 RESID 98 (G): N 115.147 115.147 115.830 -0.683 RESID 98 (G): C 169.827 169.827 173.629 -3.802 RESID 98 (G): CA 42.612 42.612 45.099 -2.486 RESID 98 (G): H 8.655 8.655 8.542 0.113 RESID 99 (D): N 119.229 119.229 122.721 -3.492 RESID 99 (D): HA 4.465 4.465 4.864 -0.399 RESID 99 (D): C 172.259 172.259 176.266 -4.007 RESID 99 (D): CA 50.287 50.287 54.009 -3.722 RESID 99 (D): CB 38.909 38.909 42.743 -3.834 RESID 99 (D): H 8.530 8.530 8.389 0.141 RESID 100 (G): N 109.038 109.038 107.531 1.507 RESID 100 (G): C 167.303 167.303 173.404 -6.101 RESID 100 (G): CA 39.866 39.866 44.390 -4.524 RESID 100 (G): H 8.065 8.065 8.569 -0.504 RESID 101 (E): N 120.180 120.180 120.874 -0.694 RESID 101 (E): HA 3.977 3.977 4.118 -0.141 RESID 101 (E): C 173.370 173.370 176.502 -3.132 RESID 101 (E): CA 55.141 55.141 57.355 -2.213 RESID 101 (E): CB 30.889 30.889 30.310 0.579 RESID 101 (E): H 8.192 8.192 8.650 -0.458 RESID 102 (H): N 126.644 126.644 121.863 4.781 RESID 102 (H): HA 5.185 5.185 5.432 -0.247 RESID 102 (H): C 174.307 174.307 174.661 -0.354 RESID 102 (H): CA 52.679 52.679 54.074 -1.395 RESID 102 (H): CB 33.514 33.514 31.807 1.707 RESID 102 (H): H 9.908 9.908 8.175 1.733 RESID 103 (W): N 125.439 125.439 121.364 4.075 RESID 103 (W): HA 4.816 4.816 5.317 -0.501 RESID 103 (W): C 173.005 173.005 174.979 -1.974 RESID 103 (W): CA 54.621 54.621 56.313 -1.692 RESID 103 (W): CB 28.956 28.956 33.131 -4.175 RESID 103 (W): H 9.098 9.098 9.072 0.026 RESID 104 (V): N 113.640 113.640 116.764 -3.124 RESID 104 (V): HA 5.936 5.936 5.659 0.277 RESID 104 (V): C 173.157 173.157 173.563 -0.406 RESID 104 (V): CA 57.046 57.046 59.466 -2.420 RESID 104 (V): CB 35.223 35.223 35.724 -0.501 RESID 104 (V): H 10.072 10.072 9.480 0.592 RESID 105 (Y): N 123.214 123.214 124.394 -1.180 RESID 105 (Y): HA 4.445 4.445 4.768 -0.323 RESID 105 (Y): C 171.718 171.718 173.289 -1.571 RESID 105 (Y): CA 56.486 56.486 56.660 -0.174 RESID 105 (Y): CB 40.749 40.749 41.950 -1.201 RESID 105 (Y): H 9.042 9.042 9.140 -0.098 RESID 106 (S): N 123.621 123.621 121.100 2.521 RESID 106 (S): HA 5.034 5.034 5.318 -0.284 RESID 106 (S): C 170.101 170.101 172.934 -2.833 RESID 106 (S): CA 56.663 56.663 56.834 -0.171 RESID 106 (S): CB 60.890 60.890 65.279 -4.389 RESID 106 (S): H 7.675 7.675 8.035 -0.360 RESID 107 (I): N 119.859 119.859 119.280 0.579 RESID 107 (I): HA 4.559 4.559 4.465 0.094 RESID 107 (I): C 171.191 171.191 173.472 -2.281 RESID 107 (I): CA 56.820 56.820 59.015 -2.195 RESID 107 (I): CB 39.567 39.567 41.201 -1.634 RESID 107 (I): H 8.755 8.755 8.816 -0.061 RESID 108 (T): N 118.462 118.462 112.342 6.120 RESID 108 (T): HA 4.803 4.803 4.857 -0.054 RESID 108 (T): C 170.167 170.167 173.049 -2.882 RESID 108 (T): CA 56.354 56.354 58.528 -2.174 RESID 108 (T): CB 67.243 67.243 70.068 -2.825 RESID 108 (T): H 8.692 8.692 8.169 0.523 RESID 109 (P): HA 4.181 4.181 4.463 -0.282 RESID 109 (P): C 171.335 171.335 175.619 -4.284 RESID 109 (P): CA 59.664 59.664 62.376 -2.712 RESID 109 (P): CB 29.828 29.828 32.601 -2.773 RESID 110 (D): N 123.374 123.374 118.329 5.045 RESID 110 (D): HA 4.971 4.971 4.967 0.004 RESID 110 (D): C 174.045 174.045 177.063 -3.018 RESID 110 (D): CA 49.837 49.837 53.304 -3.467 RESID 110 (D): CB 40.210 40.210 44.980 -4.770 RESID 110 (D): H 8.965 8.965 8.430 0.535 RESID 111 (S): N 112.070 112.070 114.857 -2.787 RESID 111 (S): HA 4.173 4.173 4.377 -0.204 RESID 111 (S): C 171.582 171.582 173.661 -2.079 RESID 111 (S): CA 58.137 58.137 60.185 -2.048 RESID 111 (S): CB 60.860 60.860 63.924 -3.064 RESID 111 (S): H 8.226 8.226 8.602 -0.376 RESID 112 (S): N 116.702 116.702 115.597 1.105 RESID 112 (S): HA 4.682 4.682 4.515 0.167 RESID 112 (S): C 170.184 170.184 173.821 -3.637 RESID 112 (S): CA 53.779 53.779 57.079 -3.300 RESID 112 (S): CB 62.682 62.682 64.900 -2.218 RESID 112 (S): H 7.869 7.869 7.620 0.249 RESID 113 (W): N 120.476 120.476 122.821 -2.345 RESID 113 (W): HA 4.355 4.355 4.545 -0.190 RESID 113 (W): C 174.499 174.499 176.803 -2.304 RESID 113 (W): CA 56.619 56.619 58.421 -1.802 RESID 113 (W): CB 27.001 27.001 29.914 -2.913 RESID 113 (W): H 8.260 8.260 8.630 -0.370 RESID 114 (K): N 123.347 123.347 125.223 -1.876 RESID 114 (K): HA 4.682 4.682 4.794 -0.112 RESID 114 (K): C 172.549 172.549 175.603 -3.054 RESID 114 (K): CA 52.647 52.647 54.642 -1.995 RESID 114 (K): CB 33.929 33.929 35.316 -1.387 RESID 114 (K): H 8.603 8.603 9.324 -0.721 RESID 115 (T): N 120.692 120.692 123.682 -2.990 RESID 115 (T): HA 5.022 5.022 4.668 0.354 RESID 115 (T): C 171.606 171.606 174.120 -2.514 RESID 115 (T): CA 59.400 59.400 63.097 -3.697 RESID 115 (T): CB 66.700 66.700 69.058 -2.358 RESID 115 (T): H 8.618 8.618 8.772 -0.154 RESID 116 (I): N 132.182 132.182 129.965 2.217 RESID 116 (I): HA 3.942 3.942 4.146 -0.204 RESID 116 (I): C 170.665 170.665 174.399 -3.734 RESID 116 (I): CA 56.163 56.163 58.691 -2.528 RESID 116 (I): CB 33.970 33.970 36.149 -2.179 RESID 116 (I): H 9.357 9.357 8.953 0.404 RESID 117 (E): N 124.224 124.224 126.884 -2.660 RESID 117 (E): HA 4.668 4.668 4.865 -0.197 RESID 117 (E): C 173.180 173.180 175.691 -2.511 RESID 117 (E): CA 51.479 51.479 55.364 -3.885 RESID 117 (E): CB 29.301 29.301 30.568 -1.267 RESID 117 (E): H 7.986 7.986 8.147 -0.161 RESID 118 (I): N 125.305 125.305 122.157 3.148 RESID 118 (I): HA 4.207 4.207 4.478 -0.271 RESID 118 (I): C 171.539 171.539 173.635 -2.096 RESID 118 (I): CA 55.340 55.340 57.803 -2.463 RESID 118 (I): CB 37.096 37.096 40.831 -3.735 RESID 118 (I): H 9.208 9.208 8.745 0.463 RESID 119 (P): HA 4.185 4.185 4.546 -0.361 RESID 119 (P): C 176.546 176.546 177.246 -0.700 RESID 119 (P): CA 59.165 59.165 62.966 -3.801 RESID 119 (P): CB 28.703 28.703 31.618 -2.915 RESID 120 (F): N 124.941 124.941 115.283 9.658 RESID 120 (F): HA 4.835 4.835 4.094 0.741 RESID 120 (F): C 175.393 175.393 176.991 -1.598 RESID 120 (F): CA 58.828 58.828 60.074 -1.246 RESID 120 (F): CB 34.994 34.994 36.336 -1.342 RESID 120 (F): H 8.057 8.057 7.990 0.067 RESID 121 (S): N 110.582 110.582 115.438 -4.856 RESID 121 (S): HA 4.428 4.428 4.222 0.206 RESID 121 (S): C 173.065 173.065 175.018 -1.953 RESID 121 (S): CA 57.242 57.242 61.023 -3.781 RESID 121 (S): CB 60.389 60.389 63.062 -2.673 RESID 121 (S): H 8.238 8.238 8.066 0.172 RESID 122 (S): N 117.167 117.167 114.989 2.178 RESID 122 (S): HA 4.720 4.720 4.301 0.419 RESID 122 (S): C 172.145 172.145 174.049 -1.904 RESID 122 (S): CA 57.380 57.380 58.588 -1.208 RESID 122 (S): CB 61.330 61.330 62.861 -1.532 RESID 122 (S): H 8.407 8.407 7.792 0.615 RESID 123 (F): N 119.784 119.784 121.828 -2.044 RESID 123 (F): HA 4.438 4.438 4.868 -0.430 RESID 123 (F): C 173.487 173.487 176.219 -2.732 RESID 123 (F): CA 58.515 58.515 59.264 -0.749 RESID 123 (F): CB 38.214 38.214 39.701 -1.487 RESID 123 (F): H 7.663 7.663 7.593 0.070 RESID 124 (R): N 120.152 120.152 123.907 -3.755 RESID 124 (R): HA 5.152 5.152 4.938 0.214 RESID 124 (R): C 172.303 172.303 176.077 -3.774 RESID 124 (R): CA 50.922 50.922 54.119 -3.197 RESID 124 (R): CB 30.461 30.461 32.015 -1.554 RESID 124 (R): H 9.095 9.095 9.342 -0.247 RESID 125 (R): N 126.671 126.671 120.894 5.777 RESID 125 (R): HA 2.688 2.688 3.671 -0.983 RESID 125 (R): C 174.177 174.177 176.433 -2.256 RESID 125 (R): CA 54.626 54.626 56.170 -1.544 RESID 125 (R): CB 27.081 27.081 31.051 -3.970 RESID 125 (R): H 8.485 8.485 8.536 -0.051 RESID 126 (R): N 126.533 126.533 124.502 2.031 RESID 126 (R): HA 3.742 3.742 4.343 -0.601 RESID 126 (R): C 173.837 173.837 175.482 -1.645 RESID 126 (R): CA 55.420 55.420 56.028 -0.608 RESID 126 (R): CB 29.413 29.413 30.662 -1.249 RESID 126 (R): H 7.756 7.756 8.534 -0.778 RESID 127 (L): N 124.291 124.291 125.089 -0.798 RESID 127 (L): HA 4.411 4.411 4.498 -0.087 RESID 127 (L): C 175.632 175.632 177.460 -1.828 RESID 127 (L): CA 52.824 52.824 55.423 -2.599 RESID 127 (L): CB 40.994 40.994 42.135 -1.141 RESID 127 (L): H 8.746 8.746 8.499 0.247 RESID 128 (D): N 116.139 116.139 117.876 -1.737 RESID 128 (D): HA 4.346 4.346 4.559 -0.213 RESID 128 (D): C 172.299 172.299 175.723 -3.424 RESID 128 (D): CA 52.295 52.295 54.967 -2.672 RESID 128 (D): CB 36.198 36.198 41.375 -5.177 RESID 128 (D): H 8.923 8.923 8.327 0.596 RESID 129 (Y): N 119.358 119.358 119.166 0.192 RESID 129 (Y): HA 4.158 4.158 4.702 -0.544 RESID 129 (Y): C 169.718 169.718 173.463 -3.745 RESID 129 (Y): CA 56.097 56.097 57.219 -1.122 RESID 129 (Y): CB 38.202 38.202 40.174 -1.972 RESID 129 (Y): H 6.808 6.808 7.532 -0.724 RESID 130 (Q): N 121.192 121.192 121.774 -0.582 RESID 130 (Q): HA 3.665 3.665 3.806 -0.141 RESID 130 (Q): C 170.005 170.005 173.015 -3.010 RESID 130 (Q): CA 49.525 49.525 52.789 -3.264 RESID 130 (Q): CB 29.471 29.471 31.061 -1.590 RESID 130 (Q): H 6.138 6.138 7.835 -1.697 RESID 132 (P): HA 4.202 4.202 4.427 -0.225 RESID 132 (P): C 175.618 175.618 177.108 -1.490 RESID 132 (P): CA 61.875 61.875 63.951 -2.076 RESID 132 (P): CB 28.813 28.813 32.368 -3.555 RESID 133 (G): N 104.622 104.622 108.947 -4.325 RESID 133 (G): C 170.992 170.992 173.819 -2.827 RESID 133 (G): CA 42.218 42.218 43.728 -1.510 RESID 133 (G): H 8.204 8.204 8.713 -0.509 RESID 134 (Q): N 116.451 116.451 119.965 -3.514 RESID 134 (Q): HA 4.167 4.167 4.148 0.019 RESID 134 (Q): C 172.738 172.738 175.770 -3.032 RESID 134 (Q): CA 53.658 53.658 56.059 -2.401 RESID 134 (Q): CB 24.577 24.577 28.285 -3.708 RESID 134 (Q): H 7.066 7.066 7.612 -0.546 RESID 135 (D): N 118.307 118.307 121.390 -3.083 RESID 135 (D): HA 4.153 4.153 4.437 -0.284 RESID 135 (D): C 174.168 174.168 176.454 -2.286 RESID 135 (D): CA 51.528 51.528 54.246 -2.718 RESID 135 (D): CB 36.519 36.519 40.500 -3.981 RESID 135 (D): H 8.722 8.722 8.737 -0.015 RESID 136 (M): N 114.437 114.437 115.768 -1.331 RESID 136 (M): HA 3.852 3.852 4.166 -0.314 RESID 136 (M): C 174.110 174.110 175.787 -1.677 RESID 136 (M): CA 54.294 54.294 55.657 -1.363 RESID 136 (M): CB 29.105 29.105 31.137 -2.032 RESID 136 (M): H 7.380 7.380 7.918 -0.538 RESID 137 (S): N 118.197 118.197 115.213 2.984 RESID 137 (S): HA 4.183 4.183 4.512 -0.329 RESID 137 (S): C 174.679 174.679 176.069 -1.390 RESID 137 (S): CA 57.691 57.691 58.932 -1.241 RESID 137 (S): CB 62.156 62.156 63.777 -1.621 RESID 137 (S): H 9.002 9.002 8.289 0.713 RESID 138 (G): N 114.627 114.627 110.359 4.268 RESID 138 (G): C 170.740 170.740 174.069 -3.329 RESID 138 (G): CA 44.014 44.014 45.872 -1.858 RESID 138 (G): H 10.464 10.464 8.934 1.530 RESID 139 (T): N 112.487 112.487 111.749 0.738 RESID 139 (T): HA 4.316 4.316 4.308 0.008 RESID 139 (T): C 167.706 167.706 172.844 -5.138 RESID 139 (T): CA 56.872 56.872 59.201 -2.329 RESID 139 (T): CB 68.681 68.681 72.135 -3.454 RESID 139 (T): H 8.316 8.316 7.527 0.789 RESID 140 (L): N 129.766 129.766 118.580 11.186 RESID 140 (L): HA 3.541 3.541 4.365 -0.824 RESID 140 (L): C 171.936 171.936 175.609 -3.673 RESID 140 (L): CA 50.995 50.995 53.809 -2.814 RESID 140 (L): CB 35.512 35.512 42.364 -6.852 RESID 140 (L): H 7.781 7.781 7.340 0.441 RESID 141 (D): N 132.063 132.063 124.617 7.446 RESID 141 (D): HA 4.484 4.484 4.783 -0.299 RESID 141 (D): C 171.901 171.901 175.816 -3.915 RESID 141 (D): CA 51.431 51.431 53.458 -2.027 RESID 141 (D): CB 38.219 38.219 42.279 -4.060 RESID 141 (D): H 8.954 8.954 8.742 0.212 RESID 142 (L): N 122.475 122.475 122.065 0.410 RESID 142 (L): HA 3.540 3.540 3.596 -0.056 RESID 142 (L): C 172.708 172.708 176.087 -3.379 RESID 142 (L): CA 53.629 53.629 55.979 -2.350 RESID 142 (L): CB 39.628 39.628 41.237 -1.609 RESID 142 (L): H 7.702 7.702 8.428 -0.726 RESID 143 (D): N 112.399 112.399 113.850 -1.451 RESID 143 (D): HA 4.718 4.718 4.678 0.040 RESID 143 (D): C 173.424 173.424 176.152 -2.728 RESID 143 (D): CA 50.882 50.882 52.789 -1.907 RESID 143 (D): CB 37.017 37.017 40.343 -3.326 RESID 143 (D): H 8.253 8.253 8.083 0.170 RESID 144 (N): N 120.693 120.693 118.721 1.972 RESID 144 (N): HA 4.881 4.881 4.875 0.006 RESID 144 (N): C 171.019 171.019 173.408 -2.389 RESID 144 (N): CA 49.153 49.153 52.661 -3.508 RESID 144 (N): CB 37.920 37.920 39.740 -1.821 RESID 144 (N): H 7.681 7.681 7.747 -0.066 RESID 145 (I): N 122.946 122.946 119.526 3.420 RESID 145 (I): HA 3.597 3.597 4.557 -0.960 RESID 145 (I): C 172.200 172.200 175.473 -3.273 RESID 145 (I): CA 57.637 57.637 58.928 -1.292 RESID 145 (I): CB 32.982 32.982 38.089 -5.107 RESID 145 (I): H 8.703 8.703 7.074 1.629 RESID 146 (D): N 125.274 125.274 126.691 -1.417 RESID 146 (D): HA 4.431 4.431 4.645 -0.214 RESID 146 (D): C 172.775 172.775 175.676 -2.901 RESID 146 (D): CA 53.026 53.026 56.045 -3.019 RESID 146 (D): CB 43.625 43.625 43.593 0.032 RESID 146 (D): H 9.194 9.194 9.116 0.078 RESID 147 (S): N 108.415 108.415 110.314 -1.899 RESID 147 (S): HA 4.851 4.851 5.125 -0.274 RESID 147 (S): C 169.692 169.692 172.705 -3.013 RESID 147 (S): CA 54.325 54.325 57.252 -2.927 RESID 147 (S): CB 62.346 62.346 66.374 -4.028 RESID 147 (S): H 7.765 7.765 7.537 0.228 RESID 148 (I): N 109.704 109.704 115.341 -5.637 RESID 148 (I): HA 5.463 5.463 5.384 0.079 RESID 148 (I): C 171.705 171.705 174.347 -2.642 RESID 148 (I): CA 56.312 56.312 59.529 -3.217 RESID 148 (I): CB 38.556 38.556 41.679 -3.123 RESID 148 (I): H 7.831 7.831 8.732 -0.901 RESID 149 (H): N 118.204 118.204 122.373 -4.169 RESID 149 (H): HA 6.324 6.324 5.485 0.839 RESID 149 (H): C 174.039 174.039 173.826 0.213 RESID 149 (H): CA 51.670 51.670 54.627 -2.957 RESID 149 (H): CB 33.792 33.792 33.496 0.296 RESID 149 (H): H 9.155 9.155 9.404 -0.249 RESID 150 (F): N 116.683 116.683 125.950 -9.267 RESID 150 (F): HA 5.295 5.295 5.106 0.189 RESID 150 (F): C 172.559 172.559 173.441 -0.882 RESID 150 (F): CA 56.294 56.294 56.644 -0.350 RESID 150 (F): CB 39.053 39.053 41.561 -2.508 RESID 150 (F): H 8.623 8.623 9.357 -0.734 RESID 151 (M): N 119.683 119.683 123.651 -3.968 RESID 151 (M): HA 4.459 4.459 5.353 -0.894 RESID 151 (M): C 170.023 170.023 174.912 -4.889 RESID 151 (M): CA 51.942 51.942 53.715 -1.773 RESID 151 (M): CB 34.707 34.707 37.806 -3.099 RESID 151 (M): H 9.610 9.610 8.724 0.886 RESID 152 (Y): N 116.891 116.891 118.957 -2.066 RESID 152 (Y): HA 3.877 3.877 3.105 0.772 RESID 152 (Y): C 171.384 171.384 173.818 -2.434 RESID 152 (Y): CA 55.106 55.106 57.127 -2.021 RESID 152 (Y): CB 36.669 36.669 37.472 -0.803 RESID 152 (Y): H 6.114 6.114 8.553 -2.439 RESID 153 (A): N 121.133 121.133 122.484 -1.351 RESID 153 (A): HA 3.950 3.950 4.033 -0.083 RESID 153 (A): C 173.685 173.685 175.428 -1.743 RESID 153 (A): CA 48.918 48.918 51.806 -2.888 RESID 153 (A): CB 19.782 19.782 19.661 0.121 RESID 153 (A): H 9.909 9.909 7.732 2.177 RESID 154 (N): N 114.548 114.548 115.778 -1.230 RESID 154 (N): HA 4.997 4.997 4.773 0.224 RESID 154 (N): C 173.122 173.122 173.746 -0.624 RESID 154 (N): CA 49.762 49.762 52.327 -2.565 RESID 154 (N): CB 36.515 36.515 40.448 -3.933 RESID 154 (N): H 7.961 7.961 7.558 0.403 RESID 155 (N): N 116.529 116.529 115.975 0.554 RESID 155 (N): HA 4.729 4.729 4.913 -0.184 RESID 155 (N): C 172.429 172.429 174.588 -2.159 RESID 155 (N): CA 50.297 50.297 53.100 -2.803 RESID 155 (N): CB 35.044 35.044 39.069 -4.025 RESID 155 (N): H 8.504 8.504 8.761 -0.257 RESID 156 (K): N 119.037 119.037 119.746 -0.709 RESID 156 (K): HA 4.542 4.542 4.798 -0.256 RESID 156 (K): C 173.806 173.806 175.573 -1.767 RESID 156 (K): CA 53.672 53.672 54.893 -1.221 RESID 156 (K): CB 30.240 30.240 36.108 -5.868 RESID 156 (K): H 8.163 8.163 8.489 -0.326 RESID 157 (S): N 115.687 115.687 115.537 0.150 RESID 157 (S): HA 4.846 4.846 4.699 0.147 RESID 157 (S): C 169.662 169.662 174.207 -4.545 RESID 157 (S): CA 55.522 55.522 58.284 -2.762 RESID 157 (S): CB 62.860 62.860 63.876 -1.016 RESID 157 (S): H 8.170 8.170 8.497 -0.327 RESID 158 (G): N 108.011 108.011 111.464 -3.453 RESID 158 (G): C 168.077 168.077 171.732 -3.655 RESID 158 (G): CA 43.379 43.379 44.836 -1.457 RESID 158 (G): H 6.737 6.737 8.494 -1.757 RESID 159 (K): N 116.527 116.527 123.138 -6.611 RESID 159 (K): HA 5.322 5.322 5.189 0.133 RESID 159 (K): C 172.738 172.738 175.517 -2.779 RESID 159 (K): CA 52.823 52.823 54.515 -1.692 RESID 159 (K): CB 34.410 34.410 34.922 -0.513 RESID 159 (K): H 7.692 7.692 8.433 -0.741 RESID 160 (F): N 121.737 121.737 120.086 1.651 RESID 160 (F): HA 5.307 5.307 5.223 0.084 RESID 160 (F): C 167.848 167.848 172.511 -4.663 RESID 160 (F): CA 53.005 53.005 56.339 -3.334 RESID 160 (F): CB 38.936 38.936 41.954 -3.018 RESID 160 (F): H 8.645 8.645 8.565 0.080 RESID 161 (V): N 119.613 119.613 113.080 6.533 RESID 161 (V): HA 5.163 5.163 5.280 -0.117 RESID 161 (V): C 170.425 170.425 174.211 -3.786 RESID 161 (V): CA 56.417 56.417 59.143 -2.726 RESID 161 (V): CB 31.741 31.741 35.330 -3.589 RESID 161 (V): H 9.139 9.139 9.037 0.102 RESID 162 (V): N 121.100 121.100 120.665 0.435 RESID 162 (V): HA 5.772 5.772 5.537 0.235 RESID 162 (V): C 170.672 170.672 173.735 -3.063 RESID 162 (V): CA 55.473 55.473 59.516 -4.043 RESID 162 (V): CB 33.586 33.586 35.948 -2.362 RESID 162 (V): H 8.260 8.260 8.653 -0.393 RESID 163 (D): N 119.011 119.011 124.331 -5.320 RESID 163 (D): HA 5.400 5.400 5.355 0.045 RESID 163 (D): C 172.263 172.263 175.014 -2.751 RESID 163 (D): CA 49.125 49.125 52.728 -3.603 RESID 163 (D): CB 42.234 42.234 44.909 -2.675 RESID 163 (D): H 9.062 9.062 9.509 -0.447 RESID 164 (N): N 117.226 117.226 116.175 1.051 RESID 164 (N): HA 4.477 4.477 4.362 0.115 RESID 164 (N): C 170.700 170.700 174.687 -3.987 RESID 164 (N): CA 52.415 52.415 54.681 -2.266 RESID 164 (N): CB 35.103 35.103 36.853 -1.750 RESID 164 (N): H 9.715 9.715 9.059 0.656 RESID 165 (I): N 118.386 118.386 120.532 -2.146 RESID 165 (I): HA 5.254 5.254 4.524 0.730 RESID 165 (I): C 173.072 173.072 175.108 -2.036 RESID 165 (I): CA 58.897 58.897 62.059 -3.162 RESID 165 (I): CB 34.943 34.943 37.063 -2.120 RESID 165 (I): H 8.526 8.526 7.848 0.678 RESID 166 (K): N 127.554 127.554 125.717 1.837 RESID 166 (K): HA 4.978 4.978 5.119 -0.141 RESID 166 (K): C 170.066 170.066 174.536 -4.470 RESID 166 (K): CA 52.194 52.194 54.101 -1.907 RESID 166 (K): CB 34.833 34.833 36.977 -2.144 RESID 166 (K): H 9.791 9.791 9.139 0.652 RESID 167 (L): N 120.406 120.406 121.137 -0.731 RESID 167 (L): HA 4.620 4.620 5.360 -0.740 RESID 167 (L): C 173.552 173.552 176.823 -3.271 RESID 167 (L): CA 50.392 50.392 53.788 -3.396 RESID 167 (L): CB 40.368 40.368 43.656 -3.288 RESID 167 (L): H 8.376 8.376 8.918 -0.542 RESID 168 (I): N 116.200 116.200 117.000 -0.800 RESID 168 (I): HA 4.806 4.806 4.657 0.149 RESID 168 (I): C 173.581 173.581 174.277 -0.696 RESID 168 (I): CA 57.129 57.129 59.526 -2.397 RESID 168 (I): CB 38.594 38.594 41.749 -3.155 RESID 168 (I): H 8.332 8.332 8.952 -0.620 RESID 169 (G): N 113.856 113.856 111.015 2.841 RESID 169 (G): C 169.165 169.165 174.054 -4.889 RESID 169 (G): CA 42.752 42.752 44.919 -2.167 RESID 169 (G): H 8.731 8.731 8.543 0.188 RESID 170 (A): N 123.523 123.523 124.261 -0.738 RESID 170 (A): HA 4.104 4.104 4.337 -0.233 RESID 170 (A): C 175.017 175.017 176.824 -1.807 RESID 170 (A): CA 49.114 49.114 52.355 -3.241 RESID 170 (A): CB 16.804 16.804 18.114 -1.310 RESID 170 (A): H 8.240 8.240 8.195 0.045 RESID 171 (L): N 122.226 122.226 126.021 -3.795 RESID 171 (L): HA 4.182 4.182 4.591 -0.409 RESID 171 (L): C 174.354 174.354 175.534 -1.180 RESID 171 (L): CA 52.417 52.417 55.227 -2.810 RESID 171 (L): CB 39.826 39.826 43.457 -3.631 RESID 171 (L): H 8.044 8.044 8.433 -0.389 N HA C CA CB H RESID 5 (V): 5.019 -0.513 -1.391 -1.134 -4.001 -0.198 RESID 6 (G): 2.800 ----- -3.722 -2.107 ----- 0.033 RESID 7 (E): -3.553 0.796 -3.015 -5.175 1.192 -0.023 RESID 8 (K): -2.523 -0.386 -3.292 -2.437 -2.761 -0.468 RESID 9 (M): 6.622 -0.171 -3.203 -2.711 -5.052 0.254 RESID 10 (L): 8.370 -0.073 -1.616 -2.226 -3.262 0.648 RESID 11 (D): -2.887 -0.207 -3.334 -0.907 -3.587 0.296 RESID 12 (D): -0.276 -0.070 -1.579 -3.213 -3.721 -0.773 RESID 13 (F): 1.771 -0.118 -3.234 0.054 -4.316 1.199 RESID 14 (E): -4.405 0.500 -2.099 -4.779 -4.423 -0.401 RESID 15 (G): 2.294 ----- -1.668 -3.472 ----- 0.587 RESID 16 (V): 0.713 -0.225 -2.887 -2.917 -3.109 -0.053 RESID 17 (L): -3.850 0.070 -2.338 -2.971 -3.814 -0.145 RESID 18 (N): 4.183 -0.016 -3.662 -1.644 -2.451 0.747 RESID 19 (W): -1.313 -0.203 -2.335 -2.023 -2.927 -0.908 RESID 20 (G): 3.108 ----- -2.514 -3.636 ----- 0.635 RESID 21 (S): -7.212 0.393 -3.768 -2.556 -0.742 0.246 RESID 22 (Y): -1.626 0.101 -2.857 -3.151 -3.036 -0.350 RESID 23 (S): -6.099 -0.327 -3.822 -0.882 -4.745 0.116 RESID 24 (G): -4.336 ----- -5.529 -0.920 ----- -0.643 RESID 25 (E): -4.019 -0.127 -4.674 -5.649 -4.345 0.090 RESID 26 (G): 0.240 ----- -2.282 -1.940 ----- -0.265 RESID 27 (A): 1.349 -0.643 -2.148 -1.375 -4.208 -0.207 RESID 28 (K): -0.530 -0.271 -3.510 -2.836 -2.929 -0.189 RESID 29 (V): -2.664 0.770 -4.968 -2.584 -3.247 -0.318 RESID 30 (S): 0.574 0.185 -2.236 -3.461 -1.331 0.641 RESID 31 (T): -8.277 0.458 -2.317 -4.963 -0.376 0.165 RESID 32 (K): -4.871 -0.051 -2.784 -2.237 -0.688 -0.564 RESID 33 (I): 1.636 -0.107 -2.910 -2.922 -4.300 0.143 RESID 34 (V): 0.185 0.079 -1.898 -2.521 -0.376 -0.575 RESID 35 (S): -0.855 -0.470 -3.102 -0.805 -3.943 -0.293 RESID 36 (G): 1.939 ----- -3.164 -3.283 ----- 0.615 RESID 37 (K): 10.562 -0.416 -1.785 -2.214 -2.936 0.515 RESID 38 (T): -1.388 -0.257 -3.236 -3.835 -3.281 -0.602 RESID 39 (G): ----- ----- -2.138 -2.938 ----- ----- RESID 40 (N): 6.358 0.025 -1.838 -3.573 -2.567 1.900 RESID 41 (G): 4.139 ----- -5.626 -2.975 ----- 0.830 RESID 42 (M): -0.667 -0.047 -2.969 -1.998 -1.990 -0.691 RESID 43 (E): 2.384 -0.515 -1.747 -2.888 -4.159 0.345 RESID 44 (V): 7.599 -0.366 -2.472 -1.894 -5.630 0.377 RESID 45 (S): 1.924 0.102 -3.200 -3.061 -2.222 0.261 RESID 46 (Y): -3.770 0.894 -4.264 -5.193 -2.627 -0.504 RESID 47 (T): -1.655 -0.044 -2.416 -3.686 -0.493 -0.139 RESID 48 (G): 0.317 ----- -2.694 -2.190 ----- -0.702 RESID 49 (T): -4.084 -0.136 -3.605 -3.413 -2.210 -0.024 RESID 50 (T): 3.546 -0.368 -2.056 0.374 -1.985 0.095 RESID 51 (D): -2.085 -0.107 -2.652 -2.089 -3.799 0.854 RESID 52 (G): -2.286 ----- -3.520 -1.893 ----- -0.240 RESID 53 (Y): -11.182 -0.193 -4.963 -3.721 -0.705 -1.332 RESID 54 (W): -3.989 -0.417 -3.859 -3.807 -3.299 -1.578 RESID 55 (G): 1.563 ----- -3.736 -2.842 ----- -0.582 RESID 56 (T): -0.763 0.832 -2.786 -4.023 -2.712 0.650 RESID 57 (V): -2.152 0.498 -5.003 -4.932 -1.939 0.365 RESID 58 (Y): 3.718 -0.043 -1.599 -4.954 -6.952 -0.620 RESID 59 (S): 1.510 -0.357 -2.484 -2.205 -4.382 0.136 RESID 60 (L): -0.790 -0.439 -2.102 -2.734 -2.767 -0.839 RESID 61 (P): ----- -0.068 -2.873 -2.852 -3.421 ----- RESID 62 (D): -3.814 -0.166 -2.719 -3.718 -3.111 -1.404 RESID 63 (G): 1.252 ----- -2.238 -1.425 ----- -0.330 RESID 64 (D): -5.152 0.221 -1.228 -2.718 -4.590 -0.451 RESID 65 (W): 8.014 0.144 -2.727 -4.299 -2.824 1.520 RESID 66 (S): -1.389 -0.335 ----- -0.441 -2.363 0.469 RESID 67 (K): ----- ----- -2.985 ----- ----- ----- RESID 68 (W): 5.331 0.639 -3.844 -4.623 7.118 0.154 RESID 69 (L): ----- ----- -2.147 -0.657 0.423 ----- RESID 70 (K): -1.565 -0.491 -5.094 -4.001 -1.660 -0.658 RESID 71 (I): -2.371 0.267 -5.268 -4.708 -1.208 -0.625 RESID 72 (S): 0.393 0.377 -3.113 -4.195 -1.379 0.153 RESID 73 (F): -3.789 -0.467 -3.180 -1.833 -3.593 -0.573 RESID 74 (D): -1.077 0.240 -1.577 -3.659 -3.400 -0.158 RESID 75 (I): -2.097 0.673 -2.234 -1.923 -1.337 0.305 RESID 76 (K): -0.651 -0.229 -2.335 -1.448 -4.180 -0.547 RESID 77 (S): 1.521 -0.057 -2.651 -3.711 -2.249 0.531 RESID 78 (V): -2.159 -0.247 -3.501 -3.023 -3.181 -0.823 RESID 79 (D): -1.990 0.033 -3.343 -4.838 -3.304 -0.067 RESID 80 (G): 0.348 ----- -2.963 -1.920 ----- 0.169 RESID 81 (S): -2.203 -0.070 -2.768 -3.458 -2.232 -0.396 RESID 82 (A): 1.766 0.313 -3.963 -1.971 -1.278 0.133 RESID 83 (N): 0.711 0.284 -4.480 -3.602 -1.323 0.426 RESID 84 (E): 1.434 -0.111 -4.663 -1.883 -2.287 -0.504 RESID 85 (I): -1.587 -0.416 -2.231 -0.883 -1.872 -0.024 RESID 86 (R): -2.393 -0.092 -3.322 -1.380 -3.023 0.364 RESID 87 (F): 3.259 -0.292 -4.188 -2.866 -3.339 -0.190 RESID 88 (M): 8.124 -0.269 -3.797 -3.829 -0.446 -0.784 RESID 89 (I): 0.419 -0.596 -3.348 -2.077 -2.990 -0.245 RESID 90 (A): -0.964 ----- -0.073 -3.251 -3.110 -0.404 RESID 91 (E): -3.841 -0.580 -3.083 -2.182 -3.076 -0.566 RESID 92 (K): -3.467 -0.337 -2.270 -0.946 -2.342 -0.435 RESID 93 (S): -3.832 -0.732 -2.119 -4.033 -2.583 -0.839 RESID 94 (I): -2.473 0.346 -2.553 -3.235 -2.095 0.079 RESID 95 (N): -0.827 0.086 -2.364 -3.982 -2.769 0.045 RESID 96 (G): -2.536 ----- -3.504 -2.961 ----- -0.531 RESID 97 (V): -2.339 -0.033 -3.076 -2.625 -2.047 0.256 RESID 98 (G): -0.683 ----- -3.802 -2.486 ----- 0.113 RESID 99 (D): -3.492 -0.399 -4.007 -3.722 -3.834 0.141 RESID 100 (G): 1.507 ----- -6.101 -4.524 ----- -0.504 RESID 101 (E): -0.694 -0.141 -3.132 -2.213 0.579 -0.458 RESID 102 (H): 4.781 -0.247 -0.354 -1.395 1.707 1.733 RESID 103 (W): 4.075 -0.501 -1.974 -1.692 -4.175 0.026 RESID 104 (V): -3.124 0.277 -0.406 -2.420 -0.501 0.592 RESID 105 (Y): -1.180 -0.323 -1.571 -0.174 -1.201 -0.098 RESID 106 (S): 2.521 -0.284 -2.833 -0.171 -4.389 -0.360 RESID 107 (I): 0.579 0.094 -2.281 -2.195 -1.634 -0.061 RESID 108 (T): 6.120 -0.054 -2.882 -2.174 -2.825 0.523 RESID 109 (P): ----- -0.282 -4.284 -2.712 -2.773 ----- RESID 110 (D): 5.045 0.004 -3.018 -3.467 -4.770 0.535 RESID 111 (S): -2.787 -0.204 -2.079 -2.048 -3.064 -0.376 RESID 112 (S): 1.105 0.167 -3.637 -3.300 -2.218 0.249 RESID 113 (W): -2.345 -0.190 -2.304 -1.802 -2.913 -0.370 RESID 114 (K): -1.876 -0.112 -3.054 -1.995 -1.387 -0.721 RESID 115 (T): -2.990 0.354 -2.514 -3.697 -2.358 -0.154 RESID 116 (I): 2.217 -0.204 -3.734 -2.528 -2.179 0.404 RESID 117 (E): -2.660 -0.197 -2.511 -3.885 -1.267 -0.161 RESID 118 (I): 3.148 -0.271 -2.096 -2.463 -3.735 0.463 RESID 119 (P): ----- -0.361 -0.700 -3.801 -2.915 ----- RESID 120 (F): 9.658 0.741 -1.598 -1.246 -1.342 0.067 RESID 121 (S): -4.856 0.206 -1.953 -3.781 -2.673 0.172 RESID 122 (S): 2.178 0.419 -1.904 -1.208 -1.532 0.615 RESID 123 (F): -2.044 -0.430 -2.732 -0.749 -1.487 0.070 RESID 124 (R): -3.755 0.214 -3.774 -3.197 -1.554 -0.247 RESID 125 (R): 5.777 -0.983 -2.256 -1.544 -3.970 -0.051 RESID 126 (R): 2.031 -0.601 -1.645 -0.608 -1.249 -0.778 RESID 127 (L): -0.798 -0.087 -1.828 -2.599 -1.141 0.247 RESID 128 (D): -1.737 -0.213 -3.424 -2.672 -5.177 0.596 RESID 129 (Y): 0.192 -0.544 -3.745 -1.122 -1.972 -0.724 RESID 130 (Q): -0.582 -0.141 -3.010 -3.264 -1.590 -1.697 RESID 132 (P): ----- -0.225 -1.490 -2.076 -3.555 ----- RESID 133 (G): -4.325 ----- -2.827 -1.510 ----- -0.509 RESID 134 (Q): -3.514 0.019 -3.032 -2.401 -3.708 -0.546 RESID 135 (D): -3.083 -0.284 -2.286 -2.718 -3.981 -0.015 RESID 136 (M): -1.331 -0.314 -1.677 -1.363 -2.032 -0.538 RESID 137 (S): 2.984 -0.329 -1.390 -1.241 -1.621 0.713 RESID 138 (G): 4.268 ----- -3.329 -1.858 ----- 1.530 RESID 139 (T): 0.738 0.008 -5.138 -2.329 -3.454 0.789 RESID 140 (L): 11.186 -0.824 -3.673 -2.814 -6.852 0.441 RESID 141 (D): 7.446 -0.299 -3.915 -2.027 -4.060 0.212 RESID 142 (L): 0.410 -0.056 -3.379 -2.350 -1.609 -0.726 RESID 143 (D): -1.451 0.040 -2.728 -1.907 -3.326 0.170 RESID 144 (N): 1.972 0.006 -2.389 -3.508 -1.821 -0.066 RESID 145 (I): 3.420 -0.960 -3.273 -1.292 -5.107 1.629 RESID 146 (D): -1.417 -0.214 -2.901 -3.019 0.032 0.078 RESID 147 (S): -1.899 -0.274 -3.013 -2.927 -4.028 0.228 RESID 148 (I): -5.637 0.079 -2.642 -3.217 -3.123 -0.901 RESID 149 (H): -4.169 0.839 0.213 -2.957 0.296 -0.249 RESID 150 (F): -9.267 0.189 -0.882 -0.350 -2.508 -0.734 RESID 151 (M): -3.968 -0.894 -4.889 -1.773 -3.099 0.886 RESID 152 (Y): -2.066 0.772 -2.434 -2.021 -0.803 -2.439 RESID 153 (A): -1.351 -0.083 -1.743 -2.888 0.121 2.177 RESID 154 (N): -1.230 0.224 -0.624 -2.565 -3.933 0.403 RESID 155 (N): 0.554 -0.184 -2.159 -2.803 -4.025 -0.257 RESID 156 (K): -0.709 -0.256 -1.767 -1.221 -5.868 -0.326 RESID 157 (S): 0.150 0.147 -4.545 -2.762 -1.016 -0.327 RESID 158 (G): -3.453 ----- -3.655 -1.457 ----- -1.757 RESID 159 (K): -6.611 0.133 -2.779 -1.692 -0.513 -0.741 RESID 160 (F): 1.651 0.084 -4.663 -3.334 -3.018 0.080 RESID 161 (V): 6.533 -0.117 -3.786 -2.726 -3.589 0.102 RESID 162 (V): 0.435 0.235 -3.063 -4.043 -2.362 -0.393 RESID 163 (D): -5.320 0.045 -2.751 -3.603 -2.675 -0.447 RESID 164 (N): 1.051 0.115 -3.987 -2.266 -1.750 0.656 RESID 165 (I): -2.146 0.730 -2.036 -3.162 -2.120 0.678 RESID 166 (K): 1.837 -0.141 -4.470 -1.907 -2.144 0.652 RESID 167 (L): -0.731 -0.740 -3.271 -3.396 -3.288 -0.542 RESID 168 (I): -0.800 0.149 -0.696 -2.397 -3.155 -0.620 RESID 169 (G): 2.841 ----- -4.889 -2.167 ----- 0.188 RESID 170 (A): -0.738 -0.233 -1.807 -3.241 -1.310 0.045 RESID 171 (L): -3.795 -0.409 -1.180 -2.810 -3.631 -0.389 DATA CS_STAT_INFO N RMS: 3.788 ppm Count: 160 Average Difference: 0.272 +/- 3.790 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 184 Average Difference: 0.104 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 3.070 ppm Count: 166 Average Difference: 2.857 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 2.854 ppm Count: 166 Average Difference: 2.614 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 3.056 ppm Count: 146 Average Difference: 2.558 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 160 Average Difference: 0.047 +/- 0.666 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 122.837 -3.926 RESID 2 (A): HA 4.038 4.038 4.661 -0.623 RESID 2 (A): C 173.886 173.886 177.237 -3.351 RESID 2 (A): CA 48.021 48.021 52.246 -4.225 RESID 2 (A): CB 19.688 19.688 18.919 0.769 RESID 2 (A): H 9.493 9.493 8.321 1.172 RESID 5 (V): N 119.415 119.415 117.892 1.523 RESID 5 (V): HA 4.069 4.069 4.210 -0.141 RESID 5 (V): C 173.798 173.798 177.486 -3.688 RESID 5 (V): CA 59.682 59.682 61.240 -1.558 RESID 5 (V): CB 29.997 29.997 31.800 -1.803 RESID 5 (V): H 7.656 7.656 7.538 0.118 RESID 6 (G): N 112.487 112.487 109.671 2.816 RESID 6 (G): C 170.516 170.516 173.761 -3.245 RESID 6 (G): CA 43.067 43.067 44.793 -1.726 RESID 6 (G): H 8.680 8.680 8.669 0.011 RESID 7 (E): N 117.326 117.326 120.211 -2.885 RESID 7 (E): HA 5.244 5.244 4.537 0.707 RESID 7 (E): C 172.529 172.529 175.947 -3.418 RESID 7 (E): CA 52.023 52.023 55.656 -3.633 RESID 7 (E): CB 31.125 31.125 30.802 0.323 RESID 7 (E): H 7.947 7.947 7.851 0.096 RESID 8 (K): N 122.590 122.590 122.962 -0.372 RESID 8 (K): HA 4.168 4.168 4.655 -0.487 RESID 8 (K): C 171.730 171.730 175.244 -3.514 RESID 8 (K): CA 52.385 52.385 54.769 -2.384 RESID 8 (K): CB 32.800 32.800 35.309 -2.509 RESID 8 (K): H 8.231 8.231 8.572 -0.341 RESID 9 (M): N 128.561 128.561 125.738 2.823 RESID 9 (M): HA 4.307 4.307 4.268 0.039 RESID 9 (M): C 172.803 172.803 175.685 -2.882 RESID 9 (M): CA 52.889 52.889 56.953 -4.064 RESID 9 (M): CB 27.937 27.937 32.792 -4.855 RESID 9 (M): H 8.911 8.911 8.850 0.061 RESID 10 (L): N 129.819 129.819 126.782 3.037 RESID 10 (L): HA 4.529 4.529 4.565 -0.036 RESID 10 (L): C 174.825 174.825 176.654 -1.829 RESID 10 (L): CA 53.397 53.397 55.845 -2.448 RESID 10 (L): CB 40.054 40.054 43.186 -3.132 RESID 10 (L): H 9.648 9.648 8.810 0.838 RESID 11 (D): N 115.392 115.392 116.157 -0.765 RESID 11 (D): HA 4.544 4.544 4.607 -0.063 RESID 11 (D): C 170.600 170.600 173.753 -3.153 RESID 11 (D): CA 53.030 53.030 53.960 -0.930 RESID 11 (D): CB 39.845 39.845 43.581 -3.736 RESID 11 (D): H 7.998 7.998 7.683 0.315 RESID 12 (D): N 124.013 124.013 123.897 0.116 RESID 12 (D): HA 4.660 4.660 4.648 0.012 RESID 12 (D): C 174.882 174.882 176.281 -1.399 RESID 12 (D): CA 50.115 50.115 52.088 -1.973 RESID 12 (D): CB 37.821 37.821 40.967 -3.146 RESID 12 (D): H 7.883 7.883 8.508 -0.625 RESID 13 (F): N 117.201 117.201 115.139 2.062 RESID 13 (F): HA 4.053 4.053 4.155 -0.102 RESID 13 (F): C 171.859 171.859 175.761 -3.902 RESID 13 (F): CA 58.666 58.666 59.677 -1.011 RESID 13 (F): CB 31.854 31.854 36.826 -4.972 RESID 13 (F): H 9.163 9.163 7.270 1.893 RESID 14 (E): N 112.860 112.860 119.371 -6.511 RESID 14 (E): HA 4.851 4.851 4.331 0.520 RESID 14 (E): C 175.090 175.090 177.085 -1.995 RESID 14 (E): CA 51.695 51.695 56.537 -4.842 RESID 14 (E): CB 24.660 24.660 28.521 -3.861 RESID 14 (E): H 7.999 7.999 8.397 -0.398 RESID 15 (G): N 110.114 110.114 107.950 2.164 RESID 15 (G): C 171.456 171.456 173.166 -1.710 RESID 15 (G): CA 41.552 41.552 44.770 -3.218 RESID 15 (G): H 7.933 7.933 7.746 0.187 RESID 16 (V): N 121.850 121.850 120.051 1.799 RESID 16 (V): HA 4.038 4.038 4.104 -0.066 RESID 16 (V): C 172.975 172.975 176.031 -3.056 RESID 16 (V): CA 59.093 59.093 62.564 -3.471 RESID 16 (V): CB 29.945 29.945 33.116 -3.171 RESID 16 (V): H 8.122 8.122 8.132 -0.010 RESID 17 (L): N 124.314 124.314 127.075 -2.761 RESID 17 (L): HA 4.663 4.663 4.582 0.081 RESID 17 (L): C 174.567 174.567 176.615 -2.048 RESID 17 (L): CA 52.524 52.524 55.682 -3.158 RESID 17 (L): CB 38.660 38.660 42.395 -3.735 RESID 17 (L): H 8.406 8.406 8.411 -0.005 RESID 18 (N): N 127.412 127.412 122.049 5.363 RESID 18 (N): HA 4.871 4.871 4.853 0.018 RESID 18 (N): C 171.344 171.344 173.588 -2.244 RESID 18 (N): CA 50.842 50.842 52.550 -1.708 RESID 18 (N): CB 36.763 36.763 39.205 -2.442 RESID 18 (N): H 9.816 9.816 8.905 0.911 RESID 19 (W): N 119.781 119.781 119.938 -0.157 RESID 19 (W): HA 4.839 4.839 5.236 -0.397 RESID 19 (W): C 174.849 174.849 176.832 -1.983 RESID 19 (W): CA 55.103 55.103 56.493 -1.390 RESID 19 (W): CB 27.089 27.089 31.935 -4.846 RESID 19 (W): H 6.885 6.885 8.056 -1.171 RESID 20 (G): N 113.314 113.314 110.966 2.348 RESID 20 (G): C 171.151 171.151 173.850 -2.699 RESID 20 (G): CA 40.888 40.888 44.506 -3.618 RESID 20 (G): H 9.462 9.462 9.037 0.425 RESID 21 (S): N 115.038 115.038 123.710 -8.672 RESID 21 (S): HA 5.475 5.475 4.900 0.575 RESID 21 (S): C 170.160 170.160 173.760 -3.600 RESID 21 (S): CA 55.822 55.822 58.206 -2.384 RESID 21 (S): CB 63.809 63.809 64.860 -1.051 RESID 21 (S): H 8.859 8.859 8.197 0.662 RESID 22 (Y): N 118.021 118.021 120.194 -2.173 RESID 22 (Y): HA 5.101 5.101 4.998 0.103 RESID 22 (Y): C 170.458 170.458 173.165 -2.707 RESID 22 (Y): CA 53.421 53.421 56.343 -2.922 RESID 22 (Y): CB 37.562 37.562 40.676 -3.114 RESID 22 (Y): H 8.649 8.649 8.852 -0.203 RESID 23 (S): N 109.482 109.482 115.074 -5.592 RESID 23 (S): HA 4.678 4.678 4.972 -0.294 RESID 23 (S): C 169.706 169.706 173.744 -4.038 RESID 23 (S): CA 55.522 55.522 56.718 -1.196 RESID 23 (S): CB 62.032 62.032 66.754 -4.722 RESID 23 (S): H 8.313 8.313 8.206 0.107 RESID 24 (G): N 103.259 103.259 107.664 -4.405 RESID 24 (G): C 170.001 170.001 176.047 -6.046 RESID 24 (G): CA 42.577 42.577 44.189 -1.612 RESID 24 (G): H 7.126 7.126 8.295 -1.169 RESID 25 (E): N 116.189 116.189 120.140 -3.951 RESID 25 (E): HA 3.900 3.900 4.146 -0.246 RESID 25 (E): C 173.537 173.537 178.364 -4.827 RESID 25 (E): CA 53.365 53.365 58.175 -4.810 RESID 25 (E): CB 24.862 24.862 29.677 -4.815 RESID 25 (E): H 8.893 8.893 8.711 0.182 RESID 26 (G): N 106.643 106.643 106.186 0.457 RESID 26 (G): C 171.415 171.415 173.584 -2.169 RESID 26 (G): CA 42.936 42.936 44.338 -1.402 RESID 26 (G): H 8.354 8.354 8.136 0.218 RESID 27 (A): N 123.381 123.381 122.356 1.025 RESID 27 (A): HA 4.460 4.460 4.739 -0.279 RESID 27 (A): C 174.027 174.027 175.525 -1.498 RESID 27 (A): CA 49.327 49.327 50.993 -1.666 RESID 27 (A): CB 17.239 17.239 21.706 -4.467 RESID 27 (A): H 6.985 6.985 7.475 -0.490 RESID 28 (K): N 117.403 117.403 121.840 -4.437 RESID 28 (K): HA 4.670 4.670 4.754 -0.084 RESID 28 (K): C 171.111 171.111 174.843 -3.732 RESID 28 (K): CA 52.179 52.179 55.097 -2.918 RESID 28 (K): CB 34.430 34.430 35.720 -1.290 RESID 28 (K): H 8.514 8.514 8.386 0.128 RESID 29 (V): N 117.856 117.856 122.555 -4.699 RESID 29 (V): HA 5.059 5.059 4.027 1.032 RESID 29 (V): C 169.490 169.490 173.465 -3.975 RESID 29 (V): CA 56.865 56.865 60.551 -3.686 RESID 29 (V): CB 31.220 31.220 34.221 -3.001 RESID 29 (V): H 8.222 8.222 8.484 -0.262 RESID 30 (S): N 120.606 120.606 120.320 0.286 RESID 30 (S): HA 4.782 4.782 4.561 0.221 RESID 30 (S): C 170.056 170.056 172.613 -2.557 RESID 30 (S): CA 54.210 54.210 57.680 -3.470 RESID 30 (S): CB 62.973 62.973 64.289 -1.316 RESID 30 (S): H 8.616 8.616 7.685 0.931 RESID 31 (T): N 112.519 112.519 119.902 -7.383 RESID 31 (T): HA 5.458 5.458 5.139 0.319 RESID 31 (T): C 171.658 171.658 174.523 -2.865 RESID 31 (T): CA 55.997 55.997 60.884 -4.887 RESID 31 (T): CB 69.505 69.505 69.962 -0.457 RESID 31 (T): H 8.289 8.289 8.103 0.186 RESID 32 (K): N 119.281 119.281 124.524 -5.243 RESID 32 (K): HA 4.516 4.516 4.626 -0.110 RESID 32 (K): C 171.474 171.474 175.099 -3.625 RESID 32 (K): CA 52.702 52.702 54.775 -2.073 RESID 32 (K): CB 33.801 33.801 35.484 -1.683 RESID 32 (K): H 8.338 8.338 8.750 -0.412 RESID 33 (I): N 124.191 124.191 122.899 1.292 RESID 33 (I): HA 4.784 4.784 4.658 0.126 RESID 33 (I): C 173.484 173.484 176.427 -2.943 RESID 33 (I): CA 57.117 57.117 60.527 -3.410 RESID 33 (I): CB 33.215 33.215 37.325 -4.110 RESID 33 (I): H 8.600 8.600 8.405 0.195 RESID 34 (V): N 121.673 121.673 122.120 -0.447 RESID 34 (V): HA 4.634 4.634 4.745 -0.111 RESID 34 (V): C 172.431 172.431 174.236 -1.805 RESID 34 (V): CA 56.386 56.386 59.655 -3.269 RESID 34 (V): CB 33.771 33.771 34.977 -1.206 RESID 34 (V): H 8.290 8.290 8.797 -0.507 RESID 35 (S): N 115.567 115.567 115.654 -0.087 RESID 35 (S): HA 4.383 4.383 4.772 -0.389 RESID 35 (S): C 171.802 171.802 175.183 -3.381 RESID 35 (S): CA 58.272 58.272 58.455 -0.183 RESID 35 (S): CB 60.316 60.316 63.524 -3.208 RESID 35 (S): H 8.211 8.211 8.419 -0.208 RESID 36 (G): N 113.901 113.901 113.508 0.393 RESID 36 (G): C 170.141 170.141 173.869 -3.728 RESID 36 (G): CA 40.427 40.427 43.928 -3.501 RESID 36 (G): H 9.139 9.139 8.150 0.989 RESID 37 (K): N 129.295 129.295 118.397 10.898 RESID 37 (K): HA 3.157 3.157 3.681 -0.524 RESID 37 (K): C 174.767 174.767 176.926 -2.159 RESID 37 (K): CA 55.258 55.258 57.751 -2.493 RESID 37 (K): CB 29.133 29.133 32.170 -3.037 RESID 37 (K): H 8.397 8.397 7.699 0.698 RESID 38 (T): N 109.702 109.702 108.358 1.344 RESID 38 (T): HA 4.187 4.187 4.491 -0.304 RESID 38 (T): C 171.554 171.554 174.539 -2.985 RESID 38 (T): CA 56.978 56.978 60.308 -3.330 RESID 38 (T): CB 67.587 67.587 71.371 -3.784 RESID 38 (T): H 7.329 7.329 8.159 -0.830 RESID 39 (G): C 172.157 172.157 174.071 -1.914 RESID 39 (G): CA 43.730 43.730 46.529 -2.799 RESID 40 (N): N 129.447 129.447 121.726 7.721 RESID 40 (N): HA 5.328 5.328 5.384 -0.056 RESID 40 (N): C 173.472 173.472 175.287 -1.815 RESID 40 (N): CA 50.075 50.075 53.305 -3.230 RESID 40 (N): CB 37.921 37.921 41.214 -3.292 RESID 40 (N): H 10.806 10.806 8.466 2.340 RESID 41 (G): N 111.071 111.071 106.746 4.325 RESID 41 (G): C 166.402 166.402 171.857 -5.455 RESID 41 (G): CA 41.543 41.543 44.264 -2.721 RESID 41 (G): H 9.527 9.527 8.795 0.732 RESID 42 (M): N 118.852 118.852 119.423 -0.571 RESID 42 (M): HA 4.664 4.664 5.072 -0.408 RESID 42 (M): C 170.893 170.893 173.313 -2.420 RESID 42 (M): CA 51.269 51.269 54.065 -2.796 RESID 42 (M): CB 33.077 33.077 35.763 -2.686 RESID 42 (M): H 7.365 7.365 7.998 -0.633 RESID 43 (E): N 128.010 128.010 126.501 1.509 RESID 43 (E): HA 4.660 4.660 5.128 -0.468 RESID 43 (E): C 172.450 172.450 174.294 -1.844 RESID 43 (E): CA 51.351 51.351 53.864 -2.513 RESID 43 (E): CB 30.098 30.098 34.023 -3.925 RESID 43 (E): H 9.209 9.209 8.936 0.273 RESID 44 (V): N 131.323 131.323 122.732 8.591 RESID 44 (V): HA 4.158 4.158 4.862 -0.704 RESID 44 (V): C 171.459 171.459 174.235 -2.776 RESID 44 (V): CA 58.082 58.082 58.879 -0.797 RESID 44 (V): CB 28.634 28.634 34.219 -5.585 RESID 44 (V): H 8.875 8.875 8.840 0.035 RESID 45 (S): N 120.580 120.580 117.619 2.961 RESID 45 (S): HA 4.765 4.765 4.559 0.206 RESID 45 (S): C 170.275 170.275 173.116 -2.841 RESID 45 (S): CA 53.422 53.422 56.549 -3.127 RESID 45 (S): CB 61.255 61.255 64.041 -2.786 RESID 45 (S): H 8.367 8.367 7.981 0.386 RESID 46 (Y): N 123.307 123.307 126.591 -3.284 RESID 46 (Y): HA 5.102 5.102 4.764 0.338 RESID 46 (Y): C 171.426 171.426 175.604 -4.178 RESID 46 (Y): CA 52.054 52.054 56.398 -4.344 RESID 46 (Y): CB 37.217 37.217 41.082 -3.865 RESID 46 (Y): H 8.334 8.334 8.790 -0.456 RESID 47 (T): N 118.464 118.464 118.807 -0.343 RESID 47 (T): HA 4.588 4.588 4.600 -0.012 RESID 47 (T): C 171.383 171.383 174.267 -2.884 RESID 47 (T): CA 57.858 57.858 61.425 -3.567 RESID 47 (T): CB 68.591 68.591 70.402 -1.811 RESID 47 (T): H 8.787 8.787 8.432 0.355 RESID 48 (G): N 112.382 112.382 113.352 -0.970 RESID 48 (G): C 170.390 170.390 173.262 -2.872 RESID 48 (G): CA 42.053 42.053 43.870 -1.817 RESID 48 (G): H 7.539 7.539 8.079 -0.540 RESID 49 (T): N 106.661 106.661 113.282 -6.621 RESID 49 (T): HA 4.706 4.706 4.538 0.168 RESID 49 (T): C 172.345 172.345 175.408 -3.063 RESID 49 (T): CA 57.111 57.111 60.774 -3.663 RESID 49 (T): CB 69.501 69.501 70.753 -1.252 RESID 49 (T): H 7.897 7.897 8.038 -0.141 RESID 50 (T): N 118.387 118.387 117.189 1.198 RESID 50 (T): HA 3.909 3.909 4.183 -0.274 RESID 50 (T): C 172.491 172.491 175.192 -2.701 RESID 50 (T): CA 64.451 64.451 64.854 -0.403 RESID 50 (T): CB 66.225 66.225 68.974 -2.749 RESID 50 (T): H 8.739 8.739 8.643 0.096 RESID 51 (D): N 117.881 117.881 120.082 -2.201 RESID 51 (D): HA 4.800 4.800 4.690 0.110 RESID 51 (D): C 172.713 172.713 176.931 -4.218 RESID 51 (D): CA 52.027 52.027 54.657 -2.630 RESID 51 (D): CB 38.434 38.434 41.173 -2.739 RESID 51 (D): H 8.562 8.562 8.478 0.084 RESID 52 (G): N 107.214 107.214 107.002 0.212 RESID 52 (G): C 169.555 169.555 172.546 -2.991 RESID 52 (G): CA 42.765 42.765 45.102 -2.337 RESID 52 (G): H 7.486 7.486 7.420 0.066 RESID 53 (Y): N 112.696 112.696 114.230 -1.534 RESID 53 (Y): HA 3.384 3.384 3.588 -0.204 RESID 53 (Y): C 168.920 168.920 173.055 -4.135 RESID 53 (Y): CA 51.826 51.826 55.829 -4.003 RESID 53 (Y): CB 38.843 38.843 40.547 -1.704 RESID 53 (Y): H 6.745 6.745 8.035 -1.290 RESID 54 (W): N 112.565 112.565 117.049 -4.484 RESID 54 (W): HA 5.176 5.176 5.235 -0.059 RESID 54 (W): C 170.886 170.886 174.374 -3.488 RESID 54 (W): CA 52.083 52.083 56.246 -4.163 RESID 54 (W): CB 29.623 29.623 32.600 -2.978 RESID 54 (W): H 6.210 6.210 7.973 -1.763 RESID 55 (G): N 108.401 108.401 106.914 1.487 RESID 55 (G): C 167.661 167.661 172.435 -4.774 RESID 55 (G): CA 43.201 43.201 46.069 -2.868 RESID 55 (G): H 8.512 8.512 8.766 -0.254 RESID 56 (T): N 113.411 113.411 115.498 -2.087 RESID 56 (T): HA 5.692 5.692 4.922 0.770 RESID 56 (T): C 170.091 170.091 172.636 -2.545 RESID 56 (T): CA 56.843 56.843 61.386 -4.543 RESID 56 (T): CB 68.755 68.755 71.366 -2.611 RESID 56 (T): H 9.346 9.346 8.793 0.553 RESID 57 (V): N 123.444 123.444 126.403 -2.959 RESID 57 (V): HA 5.286 5.286 4.627 0.659 RESID 57 (V): C 168.948 168.948 173.852 -4.904 RESID 57 (V): CA 55.687 55.687 60.935 -5.248 RESID 57 (V): CB 33.066 33.066 34.941 -1.875 RESID 57 (V): H 8.773 8.773 8.430 0.343 RESID 58 (Y): N 130.962 130.962 128.056 2.906 RESID 58 (Y): HA 4.399 4.399 4.382 0.017 RESID 58 (Y): C 171.811 171.811 173.481 -1.670 RESID 58 (Y): CA 50.946 50.946 55.394 -4.448 RESID 58 (Y): CB 34.494 34.494 41.448 -6.954 RESID 58 (Y): H 8.446 8.446 8.939 -0.493 RESID 59 (S): N 122.943 122.943 121.785 1.158 RESID 59 (S): HA 4.106 4.106 4.285 -0.179 RESID 59 (S): C 170.628 170.628 173.428 -2.800 RESID 59 (S): CA 55.201 55.201 56.739 -1.538 RESID 59 (S): CB 59.629 59.629 63.129 -3.500 RESID 59 (S): H 8.134 8.134 8.050 0.084 RESID 60 (L): N 127.052 127.052 128.994 -1.942 RESID 60 (L): HA 3.962 3.962 4.246 -0.284 RESID 60 (L): C 174.212 174.212 176.244 -2.032 RESID 60 (L): CA 49.918 49.918 52.934 -3.015 RESID 60 (L): CB 39.095 39.095 41.942 -2.847 RESID 60 (L): H 7.663 7.663 7.721 -0.058 RESID 61 (P): HA 4.356 4.356 4.300 0.056 RESID 61 (P): C 173.235 173.235 176.202 -2.967 RESID 61 (P): CA 61.138 61.138 63.728 -2.590 RESID 61 (P): CB 29.071 29.071 32.197 -3.126 RESID 62 (D): N 115.716 115.716 119.308 -3.592 RESID 62 (D): HA 4.601 4.601 4.844 -0.243 RESID 62 (D): C 172.630 172.630 176.119 -3.489 RESID 62 (D): CA 50.488 50.488 53.554 -3.066 RESID 62 (D): CB 39.854 39.854 42.503 -2.649 RESID 62 (D): H 6.803 6.803 7.852 -1.049 RESID 63 (G): N 112.661 112.661 111.002 1.659 RESID 63 (G): C 170.109 170.109 172.746 -2.637 RESID 63 (G): CA 42.805 42.805 44.893 -2.088 RESID 63 (G): H 8.317 8.317 8.763 -0.446 RESID 64 (D): N 114.863 114.863 120.862 -5.999 RESID 64 (D): HA 5.097 5.097 5.127 -0.030 RESID 64 (D): C 174.212 174.212 175.973 -1.761 RESID 64 (D): CA 49.918 49.918 52.662 -2.744 RESID 64 (D): CB 36.885 36.885 41.377 -4.492 RESID 64 (D): H 7.648 7.648 8.611 -0.963 RESID 65 (W): N 130.890 130.890 120.180 10.710 RESID 65 (W): HA 5.181 5.181 4.962 0.219 RESID 65 (W): C 173.655 173.655 176.235 -2.580 RESID 65 (W): CA 51.834 51.834 55.611 -3.777 RESID 65 (W): CB 26.485 26.485 28.436 -1.951 RESID 65 (W): H 9.555 9.555 7.542 2.013 RESID 66 (S): N 113.932 113.932 115.955 -2.023 RESID 66 (S): HA 3.824 3.824 4.008 -0.184 RESID 66 (S): CA 59.471 59.471 61.431 -1.960 RESID 66 (S): CB 60.352 60.352 61.739 -1.387 RESID 66 (S): H 8.376 8.376 7.825 0.551 RESID 67 (K): C 172.533 172.533 176.598 -4.065 RESID 68 (W): N 121.153 121.153 120.490 0.663 RESID 68 (W): HA 4.920 4.920 5.032 -0.112 RESID 68 (W): C 171.727 171.727 174.447 -2.720 RESID 68 (W): CA 53.278 53.278 56.287 -3.009 RESID 68 (W): CB 33.263 33.263 31.376 1.887 RESID 68 (W): H 7.864 7.864 7.863 0.001 RESID 69 (L): C 175.012 175.012 176.275 -1.263 RESID 69 (L): CA 53.408 53.408 54.540 -1.132 RESID 69 (L): CB 43.978 43.978 42.219 1.759 RESID 70 (K): N 117.211 117.211 121.878 -4.667 RESID 70 (K): HA 4.200 4.200 4.518 -0.318 RESID 70 (K): C 169.739 169.739 174.731 -4.992 RESID 70 (K): CA 50.494 50.494 54.001 -3.507 RESID 70 (K): CB 34.661 34.661 35.804 -1.143 RESID 70 (K): H 8.154 8.154 8.588 -0.434 RESID 71 (I): N 118.421 118.421 118.909 -0.488 RESID 71 (I): HA 5.020 5.020 4.750 0.270 RESID 71 (I): C 169.064 169.064 173.800 -4.736 RESID 71 (I): CA 55.070 55.070 58.894 -3.824 RESID 71 (I): CB 39.510 39.510 41.903 -2.393 RESID 71 (I): H 7.637 7.637 8.024 -0.387 RESID 72 (S): N 120.731 120.731 120.566 0.165 RESID 72 (S): HA 5.685 5.685 5.399 0.286 RESID 72 (S): C 170.043 170.043 173.087 -3.044 RESID 72 (S): CA 52.116 52.116 55.957 -3.841 RESID 72 (S): CB 63.663 63.663 64.977 -1.314 RESID 72 (S): H 9.067 9.067 8.776 0.291 RESID 73 (F): N 117.217 117.217 121.204 -3.987 RESID 73 (F): HA 5.145 5.145 5.528 -0.383 RESID 73 (F): C 170.129 170.129 173.036 -2.907 RESID 73 (F): CA 53.597 53.597 55.641 -2.044 RESID 73 (F): CB 38.407 38.407 41.322 -2.915 RESID 73 (F): H 7.912 7.912 8.062 -0.150 RESID 74 (D): N 119.911 119.911 119.351 0.560 RESID 74 (D): HA 5.960 5.960 5.786 0.174 RESID 74 (D): C 173.482 173.482 174.954 -1.472 RESID 74 (D): CA 50.670 50.670 53.996 -3.326 RESID 74 (D): CB 41.225 41.225 45.134 -3.909 RESID 74 (D): H 8.827 8.827 8.945 -0.118 RESID 75 (I): N 121.069 121.069 121.241 -0.172 RESID 75 (I): HA 6.067 6.067 5.292 0.775 RESID 75 (I): C 171.095 171.095 173.126 -2.031 RESID 75 (I): CA 57.461 57.461 59.603 -2.142 RESID 75 (I): CB 41.564 41.564 42.667 -1.103 RESID 75 (I): H 9.550 9.550 9.075 0.475 RESID 76 (K): N 124.463 124.463 126.654 -2.191 RESID 76 (K): HA 4.633 4.633 4.715 -0.082 RESID 76 (K): C 172.004 172.004 174.329 -2.325 RESID 76 (K): CA 53.150 53.150 54.180 -1.030 RESID 76 (K): CB 32.389 32.389 36.018 -3.629 RESID 76 (K): H 8.274 8.274 8.677 -0.403 RESID 77 (S): N 119.033 119.033 120.151 -1.118 RESID 77 (S): HA 4.603 4.603 4.765 -0.162 RESID 77 (S): C 172.505 172.505 175.515 -3.010 RESID 77 (S): CA 54.728 54.728 56.986 -2.258 RESID 77 (S): CB 61.565 61.565 63.500 -1.935 RESID 77 (S): H 9.149 9.149 8.570 0.579 RESID 78 (V): N 119.790 119.790 124.055 -4.265 RESID 78 (V): HA 4.182 4.182 4.081 0.101 RESID 78 (V): C 172.726 172.726 176.520 -3.794 RESID 78 (V): CA 59.438 59.438 63.656 -4.218 RESID 78 (V): CB 29.979 29.979 31.976 -1.997 RESID 78 (V): H 7.955 7.955 8.462 -0.507 RESID 79 (D): N 119.326 119.326 120.852 -1.526 RESID 79 (D): HA 4.548 4.548 4.552 -0.004 RESID 79 (D): C 174.036 174.036 177.266 -3.230 RESID 79 (D): CA 50.812 50.812 55.116 -4.304 RESID 79 (D): CB 38.852 38.852 41.560 -2.708 RESID 79 (D): H 8.067 8.067 7.931 0.136 RESID 80 (G): N 108.328 108.328 106.261 2.067 RESID 80 (G): C 171.629 171.629 174.651 -3.022 RESID 80 (G): CA 42.838 42.838 44.914 -2.076 RESID 80 (G): H 8.210 8.210 7.737 0.473 RESID 81 (S): N 116.160 116.160 117.649 -1.489 RESID 81 (S): HA 4.377 4.377 4.508 -0.131 RESID 81 (S): C 171.425 171.425 174.053 -2.628 RESID 81 (S): CA 55.327 55.327 58.089 -2.762 RESID 81 (S): CB 61.781 61.781 64.161 -2.380 RESID 81 (S): H 8.026 8.026 7.875 0.151 RESID 82 (A): N 128.179 128.179 125.270 2.909 RESID 82 (A): HA 4.808 4.808 4.627 0.181 RESID 82 (A): C 173.052 173.052 176.906 -3.854 RESID 82 (A): CA 48.797 48.797 50.827 -2.030 RESID 82 (A): CB 16.231 16.231 18.299 -2.068 RESID 82 (A): H 8.575 8.575 8.421 0.154 RESID 83 (N): N 119.957 119.957 119.097 0.860 RESID 83 (N): HA 4.863 4.863 4.529 0.334 RESID 83 (N): C 170.563 170.563 175.214 -4.651 RESID 83 (N): CA 50.517 50.517 54.142 -3.624 RESID 83 (N): CB 38.523 38.523 38.674 -0.151 RESID 83 (N): H 8.181 8.181 7.527 0.654 RESID 84 (E): N 127.466 127.466 125.559 1.907 RESID 84 (E): HA 4.505 4.505 4.257 0.248 RESID 84 (E): C 171.338 171.338 175.811 -4.473 RESID 84 (E): CA 54.564 54.564 56.835 -2.271 RESID 84 (E): CB 28.437 28.437 30.536 -2.099 RESID 84 (E): H 8.030 8.030 8.487 -0.457 RESID 85 (I): N 117.650 117.650 119.434 -1.784 RESID 85 (I): HA 4.441 4.441 4.704 -0.263 RESID 85 (I): C 171.646 171.646 173.501 -1.855 RESID 85 (I): CA 57.923 57.923 58.723 -0.800 RESID 85 (I): CB 40.072 40.072 42.244 -2.172 RESID 85 (I): H 8.785 8.785 8.635 0.150 RESID 86 (R): N 116.240 116.240 116.104 0.136 RESID 86 (R): HA 5.223 5.223 4.896 0.327 RESID 86 (R): C 171.571 171.571 174.666 -3.095 RESID 86 (R): CA 52.830 52.830 54.006 -1.176 RESID 86 (R): CB 31.905 31.905 33.835 -1.930 RESID 86 (R): H 9.004 9.004 8.703 0.301 RESID 87 (F): N 123.240 123.240 120.436 2.804 RESID 87 (F): HA 5.283 5.283 5.848 -0.565 RESID 87 (F): C 170.766 170.766 175.415 -4.649 RESID 87 (F): CA 53.640 53.640 55.799 -2.159 RESID 87 (F): CB 39.828 39.828 41.655 -1.827 RESID 87 (F): H 9.078 9.078 8.860 0.218 RESID 88 (M): N 129.716 129.716 120.700 9.016 RESID 88 (M): HA 5.645 5.645 6.077 -0.432 RESID 88 (M): C 170.510 170.510 174.514 -4.004 RESID 88 (M): CA 50.807 50.807 54.830 -4.023 RESID 88 (M): CB 37.032 37.032 37.793 -0.761 RESID 88 (M): H 8.668 8.668 9.641 -0.973 RESID 89 (I): N 124.543 124.543 123.715 0.828 RESID 89 (I): HA 4.319 4.319 4.875 -0.556 RESID 89 (I): C 170.827 170.827 174.240 -3.413 RESID 89 (I): CA 57.785 57.785 60.045 -2.260 RESID 89 (I): CB 38.731 38.731 41.722 -2.991 RESID 89 (I): H 9.092 9.092 9.310 -0.218 RESID 90 (A): N 128.515 128.515 129.916 -1.401 RESID 90 (A): C 175.845 175.845 175.796 0.049 RESID 90 (A): CA 46.613 46.613 50.637 -4.024 RESID 90 (A): CB 18.115 18.115 20.299 -2.184 RESID 90 (A): H 8.586 8.586 9.027 -0.441 RESID 91 (E): N 121.430 121.430 125.031 -3.601 RESID 91 (E): HA 4.498 4.498 4.942 -0.444 RESID 91 (E): C 173.922 173.922 177.056 -3.134 RESID 91 (E): CA 52.879 52.879 54.575 -1.696 RESID 91 (E): CB 29.600 29.600 32.144 -2.544 RESID 91 (E): H 8.567 8.567 8.751 -0.184 RESID 92 (K): N 117.547 117.547 122.418 -4.871 RESID 92 (K): HA 4.162 4.162 4.345 -0.183 RESID 92 (K): C 174.625 174.625 176.137 -1.512 RESID 92 (K): CA 54.194 54.194 55.306 -1.112 RESID 92 (K): CB 30.310 30.310 32.798 -2.488 RESID 92 (K): H 7.811 7.811 8.268 -0.457 RESID 93 (S): N 114.967 114.967 115.049 -0.082 RESID 93 (S): HA 3.991 3.991 4.558 -0.567 RESID 93 (S): C 174.908 174.908 176.242 -1.334 RESID 93 (S): CA 53.457 53.457 57.965 -4.508 RESID 93 (S): CB 61.280 61.280 63.985 -2.705 RESID 93 (S): H 8.003 8.003 8.560 -0.557 RESID 94 (I): N 121.963 121.963 120.678 1.285 RESID 94 (I): HA 4.213 4.213 4.197 0.016 RESID 94 (I): C 173.932 173.932 176.667 -2.735 RESID 94 (I): CA 60.133 60.133 62.078 -1.945 RESID 94 (I): CB 35.695 35.695 38.054 -2.359 RESID 94 (I): H 9.066 9.066 8.641 0.425 RESID 95 (N): N 117.377 117.377 118.548 -1.171 RESID 95 (N): HA 4.888 4.888 4.845 0.043 RESID 95 (N): C 173.552 173.552 175.937 -2.385 RESID 95 (N): CA 48.970 48.970 52.879 -3.909 RESID 95 (N): CB 36.412 36.412 39.030 -2.618 RESID 95 (N): H 8.017 8.017 8.363 -0.346 RESID 96 (G): N 106.661 106.661 107.491 -0.830 RESID 96 (G): C 170.491 170.491 173.931 -3.440 RESID 96 (G): CA 43.048 43.048 46.057 -3.009 RESID 96 (G): H 7.311 7.311 7.880 -0.569 RESID 97 (V): N 119.605 119.605 120.611 -1.006 RESID 97 (V): HA 4.191 4.191 4.458 -0.267 RESID 97 (V): C 173.482 173.482 176.161 -2.679 RESID 97 (V): CA 58.932 58.932 61.666 -2.735 RESID 97 (V): CB 30.676 30.676 34.043 -3.367 RESID 97 (V): H 7.551 7.551 7.482 0.069 RESID 98 (G): N 115.147 115.147 116.860 -1.713 RESID 98 (G): C 169.827 169.827 173.095 -3.268 RESID 98 (G): CA 42.612 42.612 45.013 -2.401 RESID 98 (G): H 8.655 8.655 8.484 0.171 RESID 99 (D): N 119.229 119.229 120.821 -1.592 RESID 99 (D): HA 4.465 4.465 4.955 -0.490 RESID 99 (D): C 172.259 172.259 175.920 -3.661 RESID 99 (D): CA 50.287 50.287 53.387 -3.100 RESID 99 (D): CB 38.909 38.909 44.747 -5.838 RESID 99 (D): H 8.530 8.530 7.835 0.695 RESID 100 (G): N 109.038 109.038 107.058 1.980 RESID 100 (G): C 167.303 167.303 174.902 -7.599 RESID 100 (G): CA 39.866 39.866 44.868 -5.002 RESID 100 (G): H 8.065 8.065 8.418 -0.353 RESID 101 (E): N 120.180 120.180 121.287 -1.107 RESID 101 (E): HA 3.977 3.977 4.327 -0.350 RESID 101 (E): C 173.370 173.370 175.988 -2.618 RESID 101 (E): CA 55.141 55.141 54.044 1.097 RESID 101 (E): CB 30.889 30.889 27.169 3.720 RESID 101 (E): H 8.192 8.192 8.698 -0.506 RESID 102 (H): N 126.644 126.644 120.223 6.421 RESID 102 (H): HA 5.185 5.185 4.261 0.924 RESID 102 (H): C 174.307 174.307 175.171 -0.864 RESID 102 (H): CA 52.679 52.679 58.119 -5.440 RESID 102 (H): CB 33.514 33.514 28.881 4.633 RESID 102 (H): H 9.908 9.908 7.914 1.994 RESID 103 (W): N 125.439 125.439 123.074 2.365 RESID 103 (W): HA 4.816 4.816 5.350 -0.534 RESID 103 (W): C 173.005 173.005 176.017 -3.012 RESID 103 (W): CA 54.621 54.621 56.601 -1.980 RESID 103 (W): CB 28.956 28.956 31.379 -2.423 RESID 103 (W): H 9.098 9.098 8.642 0.456 RESID 104 (V): N 113.640 113.640 115.518 -1.878 RESID 104 (V): HA 5.936 5.936 5.744 0.192 RESID 104 (V): C 173.157 173.157 173.712 -0.555 RESID 104 (V): CA 57.046 57.046 59.417 -2.371 RESID 104 (V): CB 35.223 35.223 36.007 -0.784 RESID 104 (V): H 10.072 10.072 9.454 0.618 RESID 105 (Y): N 123.214 123.214 124.877 -1.663 RESID 105 (Y): HA 4.445 4.445 4.782 -0.337 RESID 105 (Y): C 171.718 171.718 173.164 -1.446 RESID 105 (Y): CA 56.486 56.486 57.052 -0.566 RESID 105 (Y): CB 40.749 40.749 41.113 -0.364 RESID 105 (Y): H 9.042 9.042 8.868 0.174 RESID 106 (S): N 123.621 123.621 123.668 -0.047 RESID 106 (S): HA 5.034 5.034 5.171 -0.137 RESID 106 (S): C 170.101 170.101 172.868 -2.767 RESID 106 (S): CA 56.663 56.663 57.204 -0.541 RESID 106 (S): CB 60.890 60.890 64.279 -3.389 RESID 106 (S): H 7.675 7.675 8.453 -0.778 RESID 107 (I): N 119.859 119.859 119.388 0.471 RESID 107 (I): HA 4.559 4.559 4.327 0.232 RESID 107 (I): C 171.191 171.191 173.805 -2.614 RESID 107 (I): CA 56.820 56.820 58.765 -1.945 RESID 107 (I): CB 39.567 39.567 40.674 -1.107 RESID 107 (I): H 8.755 8.755 8.678 0.077 RESID 108 (T): N 118.462 118.462 114.841 3.621 RESID 108 (T): HA 4.803 4.803 4.581 0.222 RESID 108 (T): C 170.167 170.167 173.771 -3.604 RESID 108 (T): CA 56.354 56.354 58.336 -1.982 RESID 108 (T): CB 67.243 67.243 68.933 -1.690 RESID 108 (T): H 8.692 8.692 8.117 0.575 RESID 109 (P): HA 4.181 4.181 4.393 -0.212 RESID 109 (P): C 171.335 171.335 175.619 -4.284 RESID 109 (P): CA 59.664 59.664 62.383 -2.720 RESID 109 (P): CB 29.828 29.828 32.421 -2.593 RESID 110 (D): N 123.374 123.374 118.022 5.352 RESID 110 (D): HA 4.971 4.971 4.972 -0.001 RESID 110 (D): C 174.045 174.045 177.137 -3.092 RESID 110 (D): CA 49.837 49.837 53.268 -3.431 RESID 110 (D): CB 40.210 40.210 45.085 -4.875 RESID 110 (D): H 8.965 8.965 8.439 0.526 RESID 111 (S): N 112.070 112.070 114.140 -2.070 RESID 111 (S): HA 4.173 4.173 4.163 0.010 RESID 111 (S): C 171.582 171.582 174.283 -2.701 RESID 111 (S): CA 58.137 58.137 60.170 -2.033 RESID 111 (S): CB 60.860 60.860 63.495 -2.635 RESID 111 (S): H 8.226 8.226 8.579 -0.353 RESID 112 (S): N 116.702 116.702 114.305 2.397 RESID 112 (S): HA 4.682 4.682 4.468 0.214 RESID 112 (S): C 170.184 170.184 173.701 -3.517 RESID 112 (S): CA 53.779 53.779 56.353 -2.575 RESID 112 (S): CB 62.682 62.682 65.122 -2.440 RESID 112 (S): H 7.869 7.869 7.375 0.494 RESID 113 (W): N 120.476 120.476 123.618 -3.142 RESID 113 (W): HA 4.355 4.355 4.730 -0.375 RESID 113 (W): C 174.499 174.499 176.898 -2.399 RESID 113 (W): CA 56.619 56.619 58.172 -1.553 RESID 113 (W): CB 27.001 27.001 29.770 -2.769 RESID 113 (W): H 8.260 8.260 8.541 -0.281 RESID 114 (K): N 123.347 123.347 125.165 -1.818 RESID 114 (K): HA 4.682 4.682 4.835 -0.153 RESID 114 (K): C 172.549 172.549 175.429 -2.880 RESID 114 (K): CA 52.647 52.647 54.646 -1.999 RESID 114 (K): CB 33.929 33.929 36.317 -2.388 RESID 114 (K): H 8.603 8.603 8.918 -0.315 RESID 115 (T): N 120.692 120.692 118.997 1.695 RESID 115 (T): HA 5.022 5.022 4.815 0.207 RESID 115 (T): C 171.606 171.606 174.631 -3.025 RESID 115 (T): CA 59.400 59.400 62.250 -2.850 RESID 115 (T): CB 66.700 66.700 69.473 -2.773 RESID 115 (T): H 8.618 8.618 8.470 0.148 RESID 116 (I): N 132.182 132.182 128.279 3.903 RESID 116 (I): HA 3.942 3.942 4.130 -0.188 RESID 116 (I): C 170.665 170.665 174.546 -3.881 RESID 116 (I): CA 56.163 56.163 58.679 -2.516 RESID 116 (I): CB 33.970 33.970 35.412 -1.442 RESID 116 (I): H 9.357 9.357 8.861 0.496 RESID 117 (E): N 124.224 124.224 126.550 -2.326 RESID 117 (E): HA 4.668 4.668 4.601 0.067 RESID 117 (E): C 173.180 173.180 175.615 -2.435 RESID 117 (E): CA 51.479 51.479 55.981 -4.502 RESID 117 (E): CB 29.301 29.301 29.713 -0.412 RESID 117 (E): H 7.986 7.986 8.461 -0.475 RESID 118 (I): N 125.305 125.305 126.050 -0.745 RESID 118 (I): HA 4.207 4.207 4.656 -0.449 RESID 118 (I): C 171.539 171.539 174.265 -2.726 RESID 118 (I): CA 55.340 55.340 58.144 -2.804 RESID 118 (I): CB 37.096 37.096 41.510 -4.414 RESID 118 (I): H 9.208 9.208 8.243 0.965 RESID 119 (P): HA 4.185 4.185 4.507 -0.322 RESID 119 (P): C 176.546 176.546 176.696 -0.150 RESID 119 (P): CA 59.165 59.165 62.806 -3.641 RESID 119 (P): CB 28.703 28.703 31.980 -3.277 RESID 120 (F): N 124.941 124.941 114.963 9.978 RESID 120 (F): HA 4.835 4.835 4.224 0.611 RESID 120 (F): C 175.393 175.393 176.898 -1.505 RESID 120 (F): CA 58.828 58.828 59.054 -0.226 RESID 120 (F): CB 34.994 34.994 36.478 -1.484 RESID 120 (F): H 8.057 8.057 7.918 0.140 RESID 121 (S): N 110.582 110.582 112.817 -2.235 RESID 121 (S): HA 4.428 4.428 4.354 0.074 RESID 121 (S): C 173.065 173.065 175.174 -2.109 RESID 121 (S): CA 57.242 57.242 59.994 -2.752 RESID 121 (S): CB 60.389 60.389 63.132 -2.743 RESID 121 (S): H 8.238 8.238 8.115 0.123 RESID 122 (S): N 117.167 117.167 115.594 1.573 RESID 122 (S): HA 4.720 4.720 4.521 0.199 RESID 122 (S): C 172.145 172.145 173.424 -1.279 RESID 122 (S): CA 57.380 57.380 57.986 -0.605 RESID 122 (S): CB 61.330 61.330 63.268 -1.938 RESID 122 (S): H 8.407 8.407 7.871 0.536 RESID 123 (F): N 119.784 119.784 120.675 -0.891 RESID 123 (F): HA 4.438 4.438 4.841 -0.403 RESID 123 (F): C 173.487 173.487 176.014 -2.527 RESID 123 (F): CA 58.515 58.515 59.420 -0.905 RESID 123 (F): CB 38.214 38.214 39.859 -1.645 RESID 123 (F): H 7.663 7.663 7.617 0.046 RESID 124 (R): N 120.152 120.152 122.924 -2.772 RESID 124 (R): HA 5.152 5.152 5.065 0.087 RESID 124 (R): C 172.303 172.303 175.366 -3.063 RESID 124 (R): CA 50.922 50.922 54.525 -3.603 RESID 124 (R): CB 30.461 30.461 33.754 -3.293 RESID 124 (R): H 9.095 9.095 9.264 -0.169 RESID 125 (R): N 126.671 126.671 121.047 5.624 RESID 125 (R): HA 2.688 2.688 4.143 -1.455 RESID 125 (R): C 174.177 174.177 176.933 -2.756 RESID 125 (R): CA 54.626 54.626 55.841 -1.215 RESID 125 (R): CB 27.081 27.081 30.545 -3.464 RESID 125 (R): H 8.485 8.485 8.499 -0.014 RESID 126 (R): N 126.533 126.533 123.373 3.160 RESID 126 (R): HA 3.742 3.742 4.198 -0.456 RESID 126 (R): C 173.837 173.837 176.592 -2.755 RESID 126 (R): CA 55.420 55.420 56.660 -1.240 RESID 126 (R): CB 29.413 29.413 30.495 -1.082 RESID 126 (R): H 7.756 7.756 8.507 -0.751 RESID 127 (L): N 124.291 124.291 121.502 2.789 RESID 127 (L): HA 4.411 4.411 4.380 0.031 RESID 127 (L): C 175.632 175.632 177.488 -1.856 RESID 127 (L): CA 52.824 52.824 56.700 -3.876 RESID 127 (L): CB 40.994 40.994 41.667 -0.673 RESID 127 (L): H 8.746 8.746 8.577 0.169 RESID 128 (D): N 116.139 116.139 117.344 -1.205 RESID 128 (D): HA 4.346 4.346 4.626 -0.280 RESID 128 (D): C 172.299 172.299 175.963 -3.664 RESID 128 (D): CA 52.295 52.295 54.200 -1.905 RESID 128 (D): CB 36.198 36.198 42.105 -5.907 RESID 128 (D): H 8.923 8.923 8.235 0.688 RESID 129 (Y): N 119.358 119.358 122.211 -2.853 RESID 129 (Y): HA 4.158 4.158 4.698 -0.540 RESID 129 (Y): C 169.718 169.718 173.723 -4.005 RESID 129 (Y): CA 56.097 56.097 56.955 -0.858 RESID 129 (Y): CB 38.202 38.202 38.314 -0.112 RESID 129 (Y): H 6.808 6.808 7.667 -0.859 RESID 130 (Q): N 121.192 121.192 125.487 -4.295 RESID 130 (Q): HA 3.665 3.665 4.660 -0.995 RESID 130 (Q): C 170.005 170.005 173.984 -3.979 RESID 130 (Q): CA 49.525 49.525 53.612 -4.087 RESID 130 (Q): CB 29.471 29.471 29.806 -0.335 RESID 130 (Q): H 6.138 6.138 8.504 -2.366 RESID 132 (P): HA 4.202 4.202 4.616 -0.414 RESID 132 (P): C 175.618 175.618 177.548 -1.930 RESID 132 (P): CA 61.875 61.875 62.202 -0.327 RESID 132 (P): CB 28.813 28.813 33.115 -4.302 RESID 133 (G): N 104.622 104.622 104.694 -0.072 RESID 133 (G): C 170.992 170.992 173.798 -2.806 RESID 133 (G): CA 42.218 42.218 45.974 -3.756 RESID 133 (G): H 8.204 8.204 8.642 -0.438 RESID 134 (Q): N 116.451 116.451 119.775 -3.324 RESID 134 (Q): HA 4.167 4.167 4.329 -0.162 RESID 134 (Q): C 172.738 172.738 176.136 -3.398 RESID 134 (Q): CA 53.658 53.658 55.247 -1.589 RESID 134 (Q): CB 24.577 24.577 28.858 -4.280 RESID 134 (Q): H 7.066 7.066 7.634 -0.568 RESID 135 (D): N 118.307 118.307 124.068 -5.761 RESID 135 (D): HA 4.153 4.153 4.330 -0.177 RESID 135 (D): C 174.168 174.168 176.626 -2.458 RESID 135 (D): CA 51.528 51.528 55.123 -3.595 RESID 135 (D): CB 36.519 36.519 40.694 -4.175 RESID 135 (D): H 8.722 8.722 8.763 -0.041 RESID 136 (M): N 114.437 114.437 113.446 0.991 RESID 136 (M): HA 3.852 3.852 4.249 -0.397 RESID 136 (M): C 174.110 174.110 175.879 -1.769 RESID 136 (M): CA 54.294 54.294 56.124 -1.830 RESID 136 (M): CB 29.105 29.105 29.937 -0.832 RESID 136 (M): H 7.380 7.380 7.697 -0.317 RESID 137 (S): N 118.197 118.197 115.650 2.547 RESID 137 (S): HA 4.183 4.183 4.414 -0.231 RESID 137 (S): C 174.679 174.679 175.963 -1.284 RESID 137 (S): CA 57.691 57.691 59.175 -1.484 RESID 137 (S): CB 62.156 62.156 63.691 -1.535 RESID 137 (S): H 9.002 9.002 8.240 0.762 RESID 138 (G): N 114.627 114.627 111.678 2.949 RESID 138 (G): C 170.740 170.740 173.903 -3.163 RESID 138 (G): CA 44.014 44.014 46.029 -2.015 RESID 138 (G): H 10.464 10.464 8.469 1.995 RESID 139 (T): N 112.487 112.487 110.875 1.612 RESID 139 (T): HA 4.316 4.316 4.511 -0.195 RESID 139 (T): C 167.706 167.706 173.620 -5.914 RESID 139 (T): CA 56.872 56.872 59.375 -2.503 RESID 139 (T): CB 68.681 68.681 71.911 -3.230 RESID 139 (T): H 8.316 8.316 7.634 0.682 RESID 140 (L): N 129.766 129.766 124.703 5.063 RESID 140 (L): HA 3.541 3.541 4.035 -0.494 RESID 140 (L): C 171.936 171.936 175.742 -3.806 RESID 140 (L): CA 50.995 50.995 53.637 -2.642 RESID 140 (L): CB 35.512 35.512 41.093 -5.581 RESID 140 (L): H 7.781 7.781 7.766 0.015 RESID 141 (D): N 132.063 132.063 129.514 2.549 RESID 141 (D): HA 4.484 4.484 4.749 -0.265 RESID 141 (D): C 171.901 171.901 175.992 -4.091 RESID 141 (D): CA 51.431 51.431 53.257 -1.825 RESID 141 (D): CB 38.219 38.219 41.408 -3.189 RESID 141 (D): H 8.954 8.954 9.234 -0.280 RESID 142 (L): N 122.475 122.475 123.387 -0.912 RESID 142 (L): HA 3.540 3.540 3.586 -0.046 RESID 142 (L): C 172.708 172.708 177.647 -4.939 RESID 142 (L): CA 53.629 53.629 56.944 -3.316 RESID 142 (L): CB 39.628 39.628 41.539 -1.911 RESID 142 (L): H 7.702 7.702 7.887 -0.185 RESID 143 (D): N 112.399 112.399 117.787 -5.388 RESID 143 (D): HA 4.718 4.718 4.395 0.323 RESID 143 (D): C 173.424 173.424 175.870 -2.446 RESID 143 (D): CA 50.882 50.882 55.004 -4.122 RESID 143 (D): CB 37.017 37.017 40.802 -3.785 RESID 143 (D): H 8.253 8.253 8.361 -0.108 RESID 144 (N): N 120.693 120.693 117.802 2.891 RESID 144 (N): HA 4.881 4.881 4.739 0.142 RESID 144 (N): C 171.019 171.019 173.245 -2.226 RESID 144 (N): CA 49.153 49.153 52.558 -3.405 RESID 144 (N): CB 37.920 37.920 40.063 -2.143 RESID 144 (N): H 7.681 7.681 7.779 -0.098 RESID 145 (I): N 122.946 122.946 119.509 3.437 RESID 145 (I): HA 3.597 3.597 4.605 -1.008 RESID 145 (I): C 172.200 172.200 175.299 -3.099 RESID 145 (I): CA 57.637 57.637 58.620 -0.983 RESID 145 (I): CB 32.982 32.982 39.015 -6.033 RESID 145 (I): H 8.703 8.703 8.048 0.655 RESID 146 (D): N 125.274 125.274 124.010 1.264 RESID 146 (D): HA 4.431 4.431 4.745 -0.314 RESID 146 (D): C 172.775 172.775 175.748 -2.973 RESID 146 (D): CA 53.026 53.026 54.847 -1.821 RESID 146 (D): CB 43.625 43.625 44.200 -0.575 RESID 146 (D): H 9.194 9.194 8.963 0.231 RESID 147 (S): N 108.415 108.415 113.381 -4.966 RESID 147 (S): HA 4.851 4.851 5.296 -0.445 RESID 147 (S): C 169.692 169.692 172.594 -2.902 RESID 147 (S): CA 54.325 54.325 57.620 -3.295 RESID 147 (S): CB 62.346 62.346 67.184 -4.838 RESID 147 (S): H 7.765 7.765 7.480 0.285 RESID 148 (I): N 109.704 109.704 115.767 -6.063 RESID 148 (I): HA 5.463 5.463 5.337 0.126 RESID 148 (I): C 171.705 171.705 174.043 -2.338 RESID 148 (I): CA 56.312 56.312 59.477 -3.165 RESID 148 (I): CB 38.556 38.556 41.994 -3.438 RESID 148 (I): H 7.831 7.831 8.842 -1.011 RESID 149 (H): N 118.204 118.204 120.942 -2.738 RESID 149 (H): HA 6.324 6.324 5.560 0.764 RESID 149 (H): C 174.039 174.039 174.452 -0.413 RESID 149 (H): CA 51.670 51.670 54.105 -2.435 RESID 149 (H): CB 33.792 33.792 34.103 -0.311 RESID 149 (H): H 9.155 9.155 9.259 -0.104 RESID 150 (F): N 116.683 116.683 122.019 -5.336 RESID 150 (F): HA 5.295 5.295 5.593 -0.298 RESID 150 (F): C 172.559 172.559 174.846 -2.287 RESID 150 (F): CA 56.294 56.294 55.942 0.352 RESID 150 (F): CB 39.053 39.053 40.605 -1.552 RESID 150 (F): H 8.623 8.623 9.160 -0.537 RESID 151 (M): N 119.683 119.683 119.728 -0.045 RESID 151 (M): HA 4.459 4.459 5.402 -0.943 RESID 151 (M): C 170.023 170.023 174.056 -4.033 RESID 151 (M): CA 51.942 51.942 54.485 -2.543 RESID 151 (M): CB 34.707 34.707 37.290 -2.583 RESID 151 (M): H 9.610 9.610 9.347 0.263 RESID 152 (Y): N 116.891 116.891 117.468 -0.577 RESID 152 (Y): HA 3.877 3.877 3.436 0.441 RESID 152 (Y): C 171.384 171.384 174.002 -2.618 RESID 152 (Y): CA 55.106 55.106 57.269 -2.163 RESID 152 (Y): CB 36.669 36.669 37.247 -0.578 RESID 152 (Y): H 6.114 6.114 8.030 -1.916 RESID 153 (A): N 121.133 121.133 125.730 -4.597 RESID 153 (A): HA 3.950 3.950 4.120 -0.170 RESID 153 (A): C 173.685 173.685 175.517 -1.832 RESID 153 (A): CA 48.918 48.918 51.477 -2.559 RESID 153 (A): CB 19.782 19.782 19.881 -0.099 RESID 153 (A): H 9.909 9.909 7.761 2.148 RESID 154 (N): N 114.548 114.548 115.971 -1.423 RESID 154 (N): HA 4.997 4.997 4.827 0.170 RESID 154 (N): C 173.122 173.122 173.765 -0.643 RESID 154 (N): CA 49.762 49.762 52.365 -2.603 RESID 154 (N): CB 36.515 36.515 40.892 -4.377 RESID 154 (N): H 7.961 7.961 7.753 0.208 RESID 155 (N): N 116.529 116.529 115.968 0.561 RESID 155 (N): HA 4.729 4.729 4.847 -0.118 RESID 155 (N): C 172.429 172.429 174.399 -1.970 RESID 155 (N): CA 50.297 50.297 53.432 -3.135 RESID 155 (N): CB 35.044 35.044 38.986 -3.942 RESID 155 (N): H 8.504 8.504 8.754 -0.250 RESID 156 (K): N 119.037 119.037 119.070 -0.033 RESID 156 (K): HA 4.542 4.542 4.746 -0.204 RESID 156 (K): C 173.806 173.806 176.285 -2.479 RESID 156 (K): CA 53.672 53.672 55.090 -1.418 RESID 156 (K): CB 30.240 30.240 35.611 -5.371 RESID 156 (K): H 8.163 8.163 7.809 0.354 RESID 157 (S): N 115.687 115.687 114.982 0.705 RESID 157 (S): HA 4.846 4.846 4.393 0.453 RESID 157 (S): C 169.662 169.662 174.655 -4.993 RESID 157 (S): CA 55.522 55.522 59.444 -3.922 RESID 157 (S): CB 62.860 62.860 63.748 -0.888 RESID 157 (S): H 8.170 8.170 8.456 -0.286 RESID 158 (G): N 108.011 108.011 108.880 -0.869 RESID 158 (G): C 168.077 168.077 171.922 -3.845 RESID 158 (G): CA 43.379 43.379 45.553 -2.174 RESID 158 (G): H 6.737 6.737 8.303 -1.566 RESID 159 (K): N 116.527 116.527 122.271 -5.744 RESID 159 (K): HA 5.322 5.322 5.436 -0.114 RESID 159 (K): C 172.738 172.738 175.295 -2.557 RESID 159 (K): CA 52.823 52.823 55.100 -2.277 RESID 159 (K): CB 34.410 34.410 35.489 -1.079 RESID 159 (K): H 7.692 7.692 8.582 -0.890 RESID 160 (F): N 121.737 121.737 120.492 1.245 RESID 160 (F): HA 5.307 5.307 5.456 -0.149 RESID 160 (F): C 167.848 167.848 172.339 -4.491 RESID 160 (F): CA 53.005 53.005 56.185 -3.180 RESID 160 (F): CB 38.936 38.936 42.445 -3.509 RESID 160 (F): H 8.645 8.645 8.590 0.055 RESID 161 (V): N 119.613 119.613 118.650 0.963 RESID 161 (V): HA 5.163 5.163 5.067 0.096 RESID 161 (V): C 170.425 170.425 173.395 -2.970 RESID 161 (V): CA 56.417 56.417 59.927 -3.510 RESID 161 (V): CB 31.741 31.741 36.220 -4.479 RESID 161 (V): H 9.139 9.139 8.770 0.369 RESID 162 (V): N 121.100 121.100 124.716 -3.616 RESID 162 (V): HA 5.772 5.772 5.451 0.321 RESID 162 (V): C 170.672 170.672 173.492 -2.820 RESID 162 (V): CA 55.473 55.473 59.284 -3.811 RESID 162 (V): CB 33.586 33.586 35.182 -1.597 RESID 162 (V): H 8.260 8.260 8.818 -0.558 RESID 163 (D): N 119.011 119.011 123.637 -4.626 RESID 163 (D): HA 5.400 5.400 5.404 -0.004 RESID 163 (D): C 172.263 172.263 174.951 -2.688 RESID 163 (D): CA 49.125 49.125 53.572 -4.447 RESID 163 (D): CB 42.234 42.234 44.738 -2.504 RESID 163 (D): H 9.062 9.062 9.233 -0.171 RESID 164 (N): N 117.226 117.226 115.880 1.346 RESID 164 (N): HA 4.477 4.477 4.493 -0.016 RESID 164 (N): C 170.700 170.700 174.633 -3.933 RESID 164 (N): CA 52.415 52.415 54.866 -2.451 RESID 164 (N): CB 35.103 35.103 37.250 -2.147 RESID 164 (N): H 9.715 9.715 8.664 1.051 RESID 165 (I): N 118.386 118.386 120.287 -1.901 RESID 165 (I): HA 5.254 5.254 4.283 0.971 RESID 165 (I): C 173.072 173.072 175.239 -2.167 RESID 165 (I): CA 58.897 58.897 62.334 -3.437 RESID 165 (I): CB 34.943 34.943 36.965 -2.022 RESID 165 (I): H 8.526 8.526 7.925 0.601 RESID 166 (K): N 127.554 127.554 126.601 0.953 RESID 166 (K): HA 4.978 4.978 5.066 -0.088 RESID 166 (K): C 170.066 170.066 175.174 -5.108 RESID 166 (K): CA 52.194 52.194 54.573 -2.379 RESID 166 (K): CB 34.833 34.833 37.205 -2.372 RESID 166 (K): H 9.791 9.791 8.913 0.878 RESID 167 (L): N 120.406 120.406 121.944 -1.538 RESID 167 (L): HA 4.620 4.620 4.902 -0.282 RESID 167 (L): C 173.552 173.552 176.584 -3.032 RESID 167 (L): CA 50.392 50.392 54.023 -3.631 RESID 167 (L): CB 40.368 40.368 43.142 -2.774 RESID 167 (L): H 8.376 8.376 8.799 -0.423 RESID 168 (I): N 116.200 116.200 116.958 -0.758 RESID 168 (I): HA 4.806 4.806 4.578 0.228 RESID 168 (I): C 173.581 173.581 174.214 -0.633 RESID 168 (I): CA 57.129 57.129 59.596 -2.467 RESID 168 (I): CB 38.594 38.594 40.629 -2.035 RESID 168 (I): H 8.332 8.332 8.756 -0.424 RESID 169 (G): N 113.856 113.856 112.498 1.358 RESID 169 (G): C 169.165 169.165 172.661 -3.496 RESID 169 (G): CA 42.752 42.752 43.121 -0.369 RESID 169 (G): H 8.731 8.731 8.354 0.377 RESID 170 (A): N 123.523 123.523 125.194 -1.671 RESID 170 (A): HA 4.104 4.104 4.848 -0.744 RESID 170 (A): C 175.017 175.017 174.699 0.318 RESID 170 (A): CA 49.114 49.114 52.058 -2.944 RESID 170 (A): CB 16.804 16.804 22.512 -5.708 RESID 170 (A): H 8.240 8.240 8.457 -0.217 RESID 171 (L): N 122.226 122.226 120.560 1.666 RESID 171 (L): HA 4.182 4.182 4.899 -0.717 RESID 171 (L): C 174.354 174.354 174.571 -0.217 RESID 171 (L): CA 52.417 52.417 54.966 -2.549 RESID 171 (L): CB 39.826 39.826 42.425 -2.599 RESID 171 (L): H 8.044 8.044 8.550 -0.506 N HA C CA CB H RESID 5 (V): 1.523 -0.141 -3.688 -1.558 -1.803 0.118 RESID 6 (G): 2.816 ----- -3.245 -1.726 ----- 0.011 RESID 7 (E): -2.885 0.707 -3.418 -3.633 0.323 0.096 RESID 8 (K): -0.372 -0.487 -3.514 -2.384 -2.509 -0.341 RESID 9 (M): 2.823 0.039 -2.882 -4.064 -4.855 0.061 RESID 10 (L): 3.037 -0.036 -1.829 -2.448 -3.132 0.838 RESID 11 (D): -0.765 -0.063 -3.153 -0.930 -3.736 0.315 RESID 12 (D): 0.116 0.012 -1.399 -1.973 -3.146 -0.625 RESID 13 (F): 2.062 -0.102 -3.902 -1.011 -4.972 1.893 RESID 14 (E): -6.511 0.520 -1.995 -4.842 -3.861 -0.398 RESID 15 (G): 2.164 ----- -1.710 -3.218 ----- 0.187 RESID 16 (V): 1.799 -0.066 -3.056 -3.471 -3.171 -0.010 RESID 17 (L): -2.761 0.081 -2.048 -3.158 -3.735 -0.005 RESID 18 (N): 5.363 0.018 -2.244 -1.708 -2.442 0.911 RESID 19 (W): -0.157 -0.397 -1.983 -1.390 -4.846 -1.171 RESID 20 (G): 2.348 ----- -2.699 -3.618 ----- 0.425 RESID 21 (S): -8.672 0.575 -3.600 -2.384 -1.051 0.662 RESID 22 (Y): -2.173 0.103 -2.707 -2.922 -3.114 -0.203 RESID 23 (S): -5.592 -0.294 -4.038 -1.196 -4.722 0.107 RESID 24 (G): -4.405 ----- -6.046 -1.612 ----- -1.169 RESID 25 (E): -3.951 -0.246 -4.827 -4.810 -4.815 0.182 RESID 26 (G): 0.457 ----- -2.169 -1.402 ----- 0.218 RESID 27 (A): 1.025 -0.279 -1.498 -1.666 -4.467 -0.490 RESID 28 (K): -4.437 -0.084 -3.732 -2.918 -1.290 0.128 RESID 29 (V): -4.699 1.032 -3.975 -3.686 -3.001 -0.262 RESID 30 (S): 0.286 0.221 -2.557 -3.470 -1.316 0.931 RESID 31 (T): -7.383 0.319 -2.865 -4.887 -0.457 0.186 RESID 32 (K): -5.243 -0.110 -3.625 -2.073 -1.683 -0.412 RESID 33 (I): 1.292 0.126 -2.943 -3.410 -4.110 0.195 RESID 34 (V): -0.447 -0.111 -1.805 -3.269 -1.206 -0.507 RESID 35 (S): -0.087 -0.389 -3.381 -0.183 -3.208 -0.208 RESID 36 (G): 0.393 ----- -3.728 -3.501 ----- 0.989 RESID 37 (K): 10.898 -0.524 -2.159 -2.493 -3.037 0.698 RESID 38 (T): 1.344 -0.304 -2.985 -3.330 -3.784 -0.830 RESID 39 (G): ----- ----- -1.914 -2.799 ----- ----- RESID 40 (N): 7.721 -0.056 -1.815 -3.230 -3.292 2.340 RESID 41 (G): 4.325 ----- -5.455 -2.721 ----- 0.732 RESID 42 (M): -0.571 -0.408 -2.420 -2.796 -2.686 -0.633 RESID 43 (E): 1.509 -0.468 -1.844 -2.513 -3.925 0.273 RESID 44 (V): 8.591 -0.704 -2.776 -0.797 -5.585 0.035 RESID 45 (S): 2.961 0.206 -2.841 -3.127 -2.786 0.386 RESID 46 (Y): -3.284 0.338 -4.178 -4.344 -3.865 -0.456 RESID 47 (T): -0.343 -0.012 -2.884 -3.567 -1.811 0.355 RESID 48 (G): -0.970 ----- -2.872 -1.817 ----- -0.540 RESID 49 (T): -6.621 0.168 -3.063 -3.663 -1.252 -0.141 RESID 50 (T): 1.198 -0.274 -2.701 -0.403 -2.749 0.096 RESID 51 (D): -2.201 0.110 -4.218 -2.630 -2.739 0.084 RESID 52 (G): 0.212 ----- -2.991 -2.337 ----- 0.066 RESID 53 (Y): -1.534 -0.204 -4.135 -4.003 -1.704 -1.290 RESID 54 (W): -4.484 -0.059 -3.488 -4.163 -2.978 -1.763 RESID 55 (G): 1.487 ----- -4.774 -2.868 ----- -0.254 RESID 56 (T): -2.087 0.770 -2.545 -4.543 -2.611 0.553 RESID 57 (V): -2.959 0.659 -4.904 -5.248 -1.875 0.343 RESID 58 (Y): 2.906 0.017 -1.670 -4.448 -6.954 -0.493 RESID 59 (S): 1.158 -0.179 -2.800 -1.538 -3.500 0.084 RESID 60 (L): -1.942 -0.284 -2.032 -3.015 -2.847 -0.058 RESID 61 (P): ----- 0.056 -2.967 -2.590 -3.126 ----- RESID 62 (D): -3.592 -0.243 -3.489 -3.066 -2.649 -1.049 RESID 63 (G): 1.659 ----- -2.637 -2.088 ----- -0.446 RESID 64 (D): -5.999 -0.030 -1.761 -2.744 -4.492 -0.963 RESID 65 (W): 10.710 0.219 -2.580 -3.777 -1.951 2.013 RESID 66 (S): -2.023 -0.184 ----- -1.960 -1.387 0.551 RESID 67 (K): ----- ----- -4.065 ----- ----- ----- RESID 68 (W): 0.663 -0.112 -2.720 -3.009 1.887 0.001 RESID 69 (L): ----- ----- -1.263 -1.132 1.759 ----- RESID 70 (K): -4.667 -0.318 -4.992 -3.507 -1.143 -0.434 RESID 71 (I): -0.488 0.270 -4.736 -3.824 -2.393 -0.387 RESID 72 (S): 0.165 0.286 -3.044 -3.841 -1.314 0.291 RESID 73 (F): -3.987 -0.383 -2.907 -2.044 -2.915 -0.150 RESID 74 (D): 0.560 0.174 -1.472 -3.326 -3.909 -0.118 RESID 75 (I): -0.172 0.775 -2.031 -2.142 -1.103 0.475 RESID 76 (K): -2.191 -0.082 -2.325 -1.030 -3.629 -0.403 RESID 77 (S): -1.118 -0.162 -3.010 -2.258 -1.935 0.579 RESID 78 (V): -4.265 0.101 -3.794 -4.218 -1.997 -0.507 RESID 79 (D): -1.526 -0.004 -3.230 -4.304 -2.708 0.136 RESID 80 (G): 2.067 ----- -3.022 -2.076 ----- 0.473 RESID 81 (S): -1.489 -0.131 -2.628 -2.762 -2.380 0.151 RESID 82 (A): 2.909 0.181 -3.854 -2.030 -2.068 0.154 RESID 83 (N): 0.860 0.334 -4.651 -3.624 -0.151 0.654 RESID 84 (E): 1.907 0.248 -4.473 -2.271 -2.099 -0.457 RESID 85 (I): -1.784 -0.263 -1.855 -0.800 -2.172 0.150 RESID 86 (R): 0.136 0.327 -3.095 -1.176 -1.930 0.301 RESID 87 (F): 2.804 -0.565 -4.649 -2.159 -1.827 0.218 RESID 88 (M): 9.016 -0.432 -4.004 -4.023 -0.761 -0.973 RESID 89 (I): 0.828 -0.556 -3.413 -2.260 -2.991 -0.218 RESID 90 (A): -1.401 ----- 0.049 -4.024 -2.184 -0.441 RESID 91 (E): -3.601 -0.444 -3.134 -1.696 -2.544 -0.184 RESID 92 (K): -4.871 -0.183 -1.512 -1.112 -2.488 -0.457 RESID 93 (S): -0.082 -0.567 -1.334 -4.508 -2.705 -0.557 RESID 94 (I): 1.285 0.016 -2.735 -1.945 -2.359 0.425 RESID 95 (N): -1.171 0.043 -2.385 -3.909 -2.618 -0.346 RESID 96 (G): -0.830 ----- -3.440 -3.009 ----- -0.569 RESID 97 (V): -1.006 -0.267 -2.679 -2.735 -3.367 0.069 RESID 98 (G): -1.713 ----- -3.268 -2.401 ----- 0.171 RESID 99 (D): -1.592 -0.490 -3.661 -3.100 -5.838 0.695 RESID 100 (G): 1.980 ----- -7.599 -5.002 ----- -0.353 RESID 101 (E): -1.107 -0.350 -2.618 1.097 3.720 -0.506 RESID 102 (H): 6.421 0.924 -0.864 -5.440 4.633 1.994 RESID 103 (W): 2.365 -0.534 -3.012 -1.980 -2.423 0.456 RESID 104 (V): -1.878 0.192 -0.555 -2.371 -0.784 0.618 RESID 105 (Y): -1.663 -0.337 -1.446 -0.566 -0.364 0.174 RESID 106 (S): -0.047 -0.137 -2.767 -0.541 -3.389 -0.778 RESID 107 (I): 0.471 0.232 -2.614 -1.945 -1.107 0.077 RESID 108 (T): 3.621 0.222 -3.604 -1.982 -1.690 0.575 RESID 109 (P): ----- -0.212 -4.284 -2.720 -2.593 ----- RESID 110 (D): 5.352 -0.001 -3.092 -3.431 -4.875 0.526 RESID 111 (S): -2.070 0.010 -2.701 -2.033 -2.635 -0.353 RESID 112 (S): 2.397 0.214 -3.517 -2.575 -2.440 0.494 RESID 113 (W): -3.142 -0.375 -2.399 -1.553 -2.769 -0.281 RESID 114 (K): -1.818 -0.153 -2.880 -1.999 -2.388 -0.315 RESID 115 (T): 1.695 0.207 -3.025 -2.850 -2.773 0.148 RESID 116 (I): 3.903 -0.188 -3.881 -2.516 -1.442 0.496 RESID 117 (E): -2.326 0.067 -2.435 -4.502 -0.412 -0.475 RESID 118 (I): -0.745 -0.449 -2.726 -2.804 -4.414 0.965 RESID 119 (P): ----- -0.322 -0.150 -3.641 -3.277 ----- RESID 120 (F): 9.978 0.611 -1.505 -0.226 -1.484 0.140 RESID 121 (S): -2.235 0.074 -2.109 -2.752 -2.743 0.123 RESID 122 (S): 1.573 0.199 -1.279 -0.605 -1.938 0.536 RESID 123 (F): -0.891 -0.403 -2.527 -0.905 -1.645 0.046 RESID 124 (R): -2.772 0.087 -3.063 -3.603 -3.293 -0.169 RESID 125 (R): 5.624 -1.455 -2.756 -1.215 -3.464 -0.014 RESID 126 (R): 3.160 -0.456 -2.755 -1.240 -1.082 -0.751 RESID 127 (L): 2.789 0.031 -1.856 -3.876 -0.673 0.169 RESID 128 (D): -1.205 -0.280 -3.664 -1.905 -5.907 0.688 RESID 129 (Y): -2.853 -0.540 -4.005 -0.858 -0.112 -0.859 RESID 130 (Q): -4.295 -0.995 -3.979 -4.087 -0.335 -2.366 RESID 132 (P): ----- -0.414 -1.930 -0.327 -4.302 ----- RESID 133 (G): -0.072 ----- -2.806 -3.756 ----- -0.438 RESID 134 (Q): -3.324 -0.162 -3.398 -1.589 -4.280 -0.568 RESID 135 (D): -5.761 -0.177 -2.458 -3.595 -4.175 -0.041 RESID 136 (M): 0.991 -0.397 -1.769 -1.830 -0.832 -0.317 RESID 137 (S): 2.547 -0.231 -1.284 -1.484 -1.535 0.762 RESID 138 (G): 2.949 ----- -3.163 -2.015 ----- 1.995 RESID 139 (T): 1.612 -0.195 -5.914 -2.503 -3.230 0.682 RESID 140 (L): 5.063 -0.494 -3.806 -2.642 -5.581 0.015 RESID 141 (D): 2.549 -0.265 -4.091 -1.825 -3.189 -0.280 RESID 142 (L): -0.912 -0.046 -4.939 -3.316 -1.911 -0.185 RESID 143 (D): -5.388 0.323 -2.446 -4.122 -3.785 -0.108 RESID 144 (N): 2.891 0.142 -2.226 -3.405 -2.143 -0.098 RESID 145 (I): 3.437 -1.008 -3.099 -0.983 -6.033 0.655 RESID 146 (D): 1.264 -0.314 -2.973 -1.821 -0.575 0.231 RESID 147 (S): -4.966 -0.445 -2.902 -3.295 -4.838 0.285 RESID 148 (I): -6.063 0.126 -2.338 -3.165 -3.438 -1.011 RESID 149 (H): -2.738 0.764 -0.413 -2.435 -0.311 -0.104 RESID 150 (F): -5.336 -0.298 -2.287 0.352 -1.552 -0.537 RESID 151 (M): -0.045 -0.943 -4.033 -2.543 -2.583 0.263 RESID 152 (Y): -0.577 0.441 -2.618 -2.163 -0.578 -1.916 RESID 153 (A): -4.597 -0.170 -1.832 -2.559 -0.099 2.148 RESID 154 (N): -1.423 0.170 -0.643 -2.603 -4.377 0.208 RESID 155 (N): 0.561 -0.118 -1.970 -3.135 -3.942 -0.250 RESID 156 (K): -0.033 -0.204 -2.479 -1.418 -5.371 0.354 RESID 157 (S): 0.705 0.453 -4.993 -3.922 -0.888 -0.286 RESID 158 (G): -0.869 ----- -3.845 -2.174 ----- -1.566 RESID 159 (K): -5.744 -0.114 -2.557 -2.277 -1.079 -0.890 RESID 160 (F): 1.245 -0.149 -4.491 -3.180 -3.509 0.055 RESID 161 (V): 0.963 0.096 -2.970 -3.510 -4.479 0.369 RESID 162 (V): -3.616 0.321 -2.820 -3.811 -1.597 -0.558 RESID 163 (D): -4.626 -0.004 -2.688 -4.447 -2.504 -0.171 RESID 164 (N): 1.346 -0.016 -3.933 -2.451 -2.147 1.051 RESID 165 (I): -1.901 0.971 -2.167 -3.437 -2.022 0.601 RESID 166 (K): 0.953 -0.088 -5.108 -2.379 -2.372 0.878 RESID 167 (L): -1.538 -0.282 -3.032 -3.631 -2.774 -0.423 RESID 168 (I): -0.758 0.228 -0.633 -2.467 -2.035 -0.424 RESID 169 (G): 1.358 ----- -3.496 -0.369 ----- 0.377 RESID 170 (A): -1.671 -0.744 0.318 -2.944 -5.708 -0.217 RESID 171 (L): 1.666 -0.717 -0.217 -2.549 -2.599 -0.506 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 160 Average Difference: 0.258 +/- 3.458 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 184 Average Difference: 0.087 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 3.136 ppm Count: 166 Average Difference: 2.903 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 2.884 ppm Count: 166 Average Difference: 2.626 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 3.038 ppm Count: 146 Average Difference: 2.503 +/- 1.727 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 160 Average Difference: -0.021 +/- 0.702 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 128.211 -9.300 RESID 2 (A): HA 4.038 4.038 4.895 -0.857 RESID 2 (A): C 173.886 173.886 177.093 -3.207 RESID 2 (A): CA 48.021 48.021 51.901 -3.880 RESID 2 (A): CB 19.688 19.688 19.186 0.502 RESID 2 (A): H 9.493 9.493 8.701 0.792 RESID 5 (V): N 119.415 119.415 116.083 3.332 RESID 5 (V): HA 4.069 4.069 4.449 -0.380 RESID 5 (V): C 173.798 173.798 176.542 -2.744 RESID 5 (V): CA 59.682 59.682 59.991 -0.309 RESID 5 (V): CB 29.997 29.997 34.447 -4.450 RESID 5 (V): H 7.656 7.656 8.047 -0.391 RESID 6 (G): N 112.487 112.487 113.354 -0.867 RESID 6 (G): C 170.516 170.516 173.981 -3.465 RESID 6 (G): CA 43.067 43.067 45.298 -2.231 RESID 6 (G): H 8.680 8.680 8.856 -0.176 RESID 7 (E): N 117.326 117.326 120.120 -2.794 RESID 7 (E): HA 5.244 5.244 5.167 0.077 RESID 7 (E): C 172.529 172.529 175.918 -3.389 RESID 7 (E): CA 52.023 52.023 55.282 -3.259 RESID 7 (E): CB 31.125 31.125 30.844 0.281 RESID 7 (E): H 7.947 7.947 7.617 0.330 RESID 8 (K): N 122.590 122.590 125.877 -3.287 RESID 8 (K): HA 4.168 4.168 4.651 -0.483 RESID 8 (K): C 171.730 171.730 174.982 -3.252 RESID 8 (K): CA 52.385 52.385 54.876 -2.491 RESID 8 (K): CB 32.800 32.800 35.945 -3.145 RESID 8 (K): H 8.231 8.231 8.878 -0.647 RESID 9 (M): N 128.561 128.561 126.023 2.538 RESID 9 (M): HA 4.307 4.307 4.440 -0.133 RESID 9 (M): C 172.803 172.803 175.724 -2.921 RESID 9 (M): CA 52.889 52.889 57.285 -4.396 RESID 9 (M): CB 27.937 27.937 32.995 -5.058 RESID 9 (M): H 8.911 8.911 8.920 -0.009 RESID 10 (L): N 129.819 129.819 125.672 4.147 RESID 10 (L): HA 4.529 4.529 4.523 0.006 RESID 10 (L): C 174.825 174.825 177.054 -2.229 RESID 10 (L): CA 53.397 53.397 55.996 -2.599 RESID 10 (L): CB 40.054 40.054 43.329 -3.275 RESID 10 (L): H 9.648 9.648 8.840 0.808 RESID 11 (D): N 115.392 115.392 113.383 2.009 RESID 11 (D): HA 4.544 4.544 4.648 -0.104 RESID 11 (D): C 170.600 170.600 173.848 -3.248 RESID 11 (D): CA 53.030 53.030 54.068 -1.038 RESID 11 (D): CB 39.845 39.845 44.083 -4.238 RESID 11 (D): H 7.998 7.998 7.697 0.301 RESID 12 (D): N 124.013 124.013 119.132 4.881 RESID 12 (D): HA 4.660 4.660 4.743 -0.083 RESID 12 (D): C 174.882 174.882 175.687 -0.805 RESID 12 (D): CA 50.115 50.115 52.943 -2.828 RESID 12 (D): CB 37.821 37.821 42.513 -4.692 RESID 12 (D): H 7.883 7.883 8.472 -0.589 RESID 13 (F): N 117.201 117.201 115.939 1.262 RESID 13 (F): HA 4.053 4.053 4.201 -0.148 RESID 13 (F): C 171.859 171.859 175.049 -3.190 RESID 13 (F): CA 58.666 58.666 58.773 -0.107 RESID 13 (F): CB 31.854 31.854 36.393 -4.539 RESID 13 (F): H 9.163 9.163 7.838 1.325 RESID 14 (E): N 112.860 112.860 118.275 -5.415 RESID 14 (E): HA 4.851 4.851 4.297 0.554 RESID 14 (E): C 175.090 175.090 176.882 -1.792 RESID 14 (E): CA 51.695 51.695 56.960 -5.265 RESID 14 (E): CB 24.660 24.660 29.307 -4.647 RESID 14 (E): H 7.999 7.999 8.419 -0.420 RESID 15 (G): N 110.114 110.114 107.985 2.129 RESID 15 (G): C 171.456 171.456 173.105 -1.649 RESID 15 (G): CA 41.552 41.552 44.896 -3.344 RESID 15 (G): H 7.933 7.933 7.655 0.278 RESID 16 (V): N 121.850 121.850 121.161 0.689 RESID 16 (V): HA 4.038 4.038 4.078 -0.040 RESID 16 (V): C 172.975 172.975 176.280 -3.305 RESID 16 (V): CA 59.093 59.093 62.682 -3.589 RESID 16 (V): CB 29.945 29.945 32.607 -2.662 RESID 16 (V): H 8.122 8.122 8.126 -0.004 RESID 17 (L): N 124.314 124.314 127.577 -3.263 RESID 17 (L): HA 4.663 4.663 4.559 0.104 RESID 17 (L): C 174.567 174.567 177.206 -2.639 RESID 17 (L): CA 52.524 52.524 55.910 -3.386 RESID 17 (L): CB 38.660 38.660 42.707 -4.047 RESID 17 (L): H 8.406 8.406 8.472 -0.066 RESID 18 (N): N 127.412 127.412 122.736 4.676 RESID 18 (N): HA 4.871 4.871 4.766 0.105 RESID 18 (N): C 171.344 171.344 174.548 -3.204 RESID 18 (N): CA 50.842 50.842 52.870 -2.028 RESID 18 (N): CB 36.763 36.763 39.093 -2.330 RESID 18 (N): H 9.816 9.816 8.806 1.010 RESID 19 (W): N 119.781 119.781 120.843 -1.062 RESID 19 (W): HA 4.839 4.839 5.072 -0.233 RESID 19 (W): C 174.849 174.849 177.409 -2.560 RESID 19 (W): CA 55.103 55.103 56.628 -1.525 RESID 19 (W): CB 27.089 27.089 30.084 -2.995 RESID 19 (W): H 6.885 6.885 8.012 -1.127 RESID 20 (G): N 113.314 113.314 112.228 1.086 RESID 20 (G): C 171.151 171.151 173.946 -2.795 RESID 20 (G): CA 40.888 40.888 44.485 -3.597 RESID 20 (G): H 9.462 9.462 8.938 0.524 RESID 21 (S): N 115.038 115.038 120.798 -5.760 RESID 21 (S): HA 5.475 5.475 4.849 0.626 RESID 21 (S): C 170.160 170.160 173.918 -3.758 RESID 21 (S): CA 55.822 55.822 58.727 -2.905 RESID 21 (S): CB 63.809 63.809 64.409 -0.600 RESID 21 (S): H 8.859 8.859 8.256 0.603 RESID 22 (Y): N 118.021 118.021 119.913 -1.892 RESID 22 (Y): HA 5.101 5.101 5.058 0.043 RESID 22 (Y): C 170.458 170.458 173.541 -3.083 RESID 22 (Y): CA 53.421 53.421 56.459 -3.038 RESID 22 (Y): CB 37.562 37.562 40.422 -2.860 RESID 22 (Y): H 8.649 8.649 8.752 -0.103 RESID 23 (S): N 109.482 109.482 116.031 -6.549 RESID 23 (S): HA 4.678 4.678 5.245 -0.567 RESID 23 (S): C 169.706 169.706 172.658 -2.952 RESID 23 (S): CA 55.522 55.522 56.955 -1.433 RESID 23 (S): CB 62.032 62.032 66.959 -4.927 RESID 23 (S): H 8.313 8.313 8.435 -0.122 RESID 24 (G): N 103.259 103.259 106.462 -3.203 RESID 24 (G): C 170.001 170.001 173.083 -3.082 RESID 24 (G): CA 42.577 42.577 45.333 -2.756 RESID 24 (G): H 7.126 7.126 7.454 -0.328 RESID 25 (E): N 116.189 116.189 116.920 -0.731 RESID 25 (E): HA 3.900 3.900 3.935 -0.035 RESID 25 (E): C 173.537 173.537 176.685 -3.148 RESID 25 (E): CA 53.365 53.365 57.417 -4.052 RESID 25 (E): CB 24.862 24.862 28.253 -3.391 RESID 25 (E): H 8.893 8.893 8.845 0.048 RESID 26 (G): N 106.643 106.643 102.514 4.129 RESID 26 (G): C 171.415 171.415 173.555 -2.140 RESID 26 (G): CA 42.936 42.936 45.077 -2.141 RESID 26 (G): H 8.354 8.354 8.467 -0.113 RESID 27 (A): N 123.381 123.381 122.433 0.948 RESID 27 (A): HA 4.460 4.460 4.748 -0.288 RESID 27 (A): C 174.027 174.027 175.993 -1.966 RESID 27 (A): CA 49.327 49.327 51.458 -2.131 RESID 27 (A): CB 17.239 17.239 21.129 -3.890 RESID 27 (A): H 6.985 6.985 7.494 -0.509 RESID 28 (K): N 117.403 117.403 117.661 -0.258 RESID 28 (K): HA 4.670 4.670 4.763 -0.093 RESID 28 (K): C 171.111 171.111 174.838 -3.727 RESID 28 (K): CA 52.179 52.179 55.241 -3.062 RESID 28 (K): CB 34.430 34.430 37.041 -2.611 RESID 28 (K): H 8.514 8.514 8.437 0.077 RESID 29 (V): N 117.856 117.856 120.216 -2.360 RESID 29 (V): HA 5.059 5.059 4.933 0.126 RESID 29 (V): C 169.490 169.490 174.683 -5.193 RESID 29 (V): CA 56.865 56.865 59.398 -2.533 RESID 29 (V): CB 31.220 31.220 34.661 -3.441 RESID 29 (V): H 8.222 8.222 8.153 0.069 RESID 30 (S): N 120.606 120.606 120.818 -0.212 RESID 30 (S): HA 4.782 4.782 4.769 0.013 RESID 30 (S): C 170.056 170.056 172.082 -2.026 RESID 30 (S): CA 54.210 54.210 57.746 -3.536 RESID 30 (S): CB 62.973 62.973 66.612 -3.639 RESID 30 (S): H 8.616 8.616 8.295 0.321 RESID 31 (T): N 112.519 112.519 117.609 -5.090 RESID 31 (T): HA 5.458 5.458 5.256 0.202 RESID 31 (T): C 171.658 171.658 173.489 -1.831 RESID 31 (T): CA 55.997 55.997 61.135 -5.138 RESID 31 (T): CB 69.505 69.505 71.312 -1.807 RESID 31 (T): H 8.289 8.289 8.304 -0.015 RESID 32 (K): N 119.281 119.281 123.316 -4.035 RESID 32 (K): HA 4.516 4.516 4.642 -0.126 RESID 32 (K): C 171.474 171.474 174.700 -3.226 RESID 32 (K): CA 52.702 52.702 54.587 -1.885 RESID 32 (K): CB 33.801 33.801 33.915 -0.114 RESID 32 (K): H 8.338 8.338 8.699 -0.361 RESID 33 (I): N 124.191 124.191 122.363 1.828 RESID 33 (I): HA 4.784 4.784 4.651 0.133 RESID 33 (I): C 173.484 173.484 176.691 -3.207 RESID 33 (I): CA 57.117 57.117 61.269 -4.152 RESID 33 (I): CB 33.215 33.215 36.984 -3.769 RESID 33 (I): H 8.600 8.600 8.434 0.166 RESID 34 (V): N 121.673 121.673 122.010 -0.337 RESID 34 (V): HA 4.634 4.634 4.657 -0.023 RESID 34 (V): C 172.431 172.431 175.098 -2.667 RESID 34 (V): CA 56.386 56.386 59.498 -3.112 RESID 34 (V): CB 33.771 33.771 35.033 -1.262 RESID 34 (V): H 8.290 8.290 8.717 -0.427 RESID 35 (S): N 115.567 115.567 117.017 -1.450 RESID 35 (S): HA 4.383 4.383 4.831 -0.448 RESID 35 (S): C 171.802 171.802 175.291 -3.489 RESID 35 (S): CA 58.272 58.272 58.762 -0.490 RESID 35 (S): CB 60.316 60.316 63.075 -2.759 RESID 35 (S): H 8.211 8.211 8.453 -0.242 RESID 36 (G): N 113.901 113.901 113.415 0.486 RESID 36 (G): C 170.141 170.141 173.639 -3.498 RESID 36 (G): CA 40.427 40.427 43.803 -3.376 RESID 36 (G): H 9.139 9.139 8.388 0.751 RESID 37 (K): N 129.295 129.295 118.498 10.797 RESID 37 (K): HA 3.157 3.157 3.844 -0.687 RESID 37 (K): C 174.767 174.767 176.479 -1.712 RESID 37 (K): CA 55.258 55.258 57.521 -2.263 RESID 37 (K): CB 29.133 29.133 32.140 -3.007 RESID 37 (K): H 8.397 8.397 8.183 0.214 RESID 38 (T): N 109.702 109.702 113.043 -3.341 RESID 38 (T): HA 4.187 4.187 4.487 -0.300 RESID 38 (T): C 171.554 171.554 174.497 -2.943 RESID 38 (T): CA 56.978 56.978 61.006 -4.028 RESID 38 (T): CB 67.587 67.587 70.816 -3.229 RESID 38 (T): H 7.329 7.329 8.224 -0.895 RESID 39 (G): C 172.157 172.157 174.244 -2.087 RESID 39 (G): CA 43.730 43.730 45.750 -2.020 RESID 40 (N): N 129.447 129.447 123.898 5.549 RESID 40 (N): HA 5.328 5.328 5.281 0.047 RESID 40 (N): C 173.472 173.472 175.681 -2.209 RESID 40 (N): CA 50.075 50.075 53.251 -3.176 RESID 40 (N): CB 37.921 37.921 40.448 -2.527 RESID 40 (N): H 10.806 10.806 8.935 1.871 RESID 41 (G): N 111.071 111.071 107.179 3.892 RESID 41 (G): C 166.402 166.402 171.923 -5.521 RESID 41 (G): CA 41.543 41.543 44.733 -3.191 RESID 41 (G): H 9.527 9.527 8.903 0.624 RESID 42 (M): N 118.852 118.852 119.170 -0.318 RESID 42 (M): HA 4.664 4.664 5.076 -0.412 RESID 42 (M): C 170.893 170.893 173.489 -2.596 RESID 42 (M): CA 51.269 51.269 53.118 -1.849 RESID 42 (M): CB 33.077 33.077 35.993 -2.916 RESID 42 (M): H 7.365 7.365 7.655 -0.290 RESID 43 (E): N 128.010 128.010 125.695 2.315 RESID 43 (E): HA 4.660 4.660 5.096 -0.436 RESID 43 (E): C 172.450 172.450 173.854 -1.404 RESID 43 (E): CA 51.351 51.351 54.353 -3.002 RESID 43 (E): CB 30.098 30.098 33.861 -3.763 RESID 43 (E): H 9.209 9.209 8.887 0.322 RESID 44 (V): N 131.323 131.323 125.311 6.012 RESID 44 (V): HA 4.158 4.158 4.830 -0.672 RESID 44 (V): C 171.459 171.459 172.937 -1.478 RESID 44 (V): CA 58.082 58.082 59.064 -0.982 RESID 44 (V): CB 28.634 28.634 35.533 -6.899 RESID 44 (V): H 8.875 8.875 8.542 0.333 RESID 45 (S): N 120.580 120.580 122.684 -2.104 RESID 45 (S): HA 4.765 4.765 4.621 0.144 RESID 45 (S): C 170.275 170.275 172.547 -2.272 RESID 45 (S): CA 53.422 53.422 56.380 -2.958 RESID 45 (S): CB 61.255 61.255 63.968 -2.713 RESID 45 (S): H 8.367 8.367 8.498 -0.131 RESID 46 (Y): N 123.307 123.307 126.552 -3.245 RESID 46 (Y): HA 5.102 5.102 4.907 0.195 RESID 46 (Y): C 171.426 171.426 175.403 -3.977 RESID 46 (Y): CA 52.054 52.054 55.996 -3.942 RESID 46 (Y): CB 37.217 37.217 40.920 -3.703 RESID 46 (Y): H 8.334 8.334 9.063 -0.729 RESID 47 (T): N 118.464 118.464 119.639 -1.175 RESID 47 (T): HA 4.588 4.588 4.464 0.124 RESID 47 (T): C 171.383 171.383 173.754 -2.371 RESID 47 (T): CA 57.858 57.858 61.610 -3.752 RESID 47 (T): CB 68.591 68.591 69.560 -0.969 RESID 47 (T): H 8.787 8.787 8.540 0.247 RESID 48 (G): N 112.382 112.382 113.165 -0.783 RESID 48 (G): C 170.390 170.390 173.229 -2.839 RESID 48 (G): CA 42.053 42.053 43.883 -1.830 RESID 48 (G): H 7.539 7.539 8.266 -0.727 RESID 49 (T): N 106.661 106.661 110.109 -3.448 RESID 49 (T): HA 4.706 4.706 4.577 0.129 RESID 49 (T): C 172.345 172.345 174.931 -2.586 RESID 49 (T): CA 57.111 57.111 59.823 -2.712 RESID 49 (T): CB 69.501 69.501 71.664 -2.163 RESID 49 (T): H 7.897 7.897 7.970 -0.073 RESID 50 (T): N 118.387 118.387 115.387 3.000 RESID 50 (T): HA 3.909 3.909 4.159 -0.250 RESID 50 (T): C 172.491 172.491 174.992 -2.501 RESID 50 (T): CA 64.451 64.451 65.037 -0.586 RESID 50 (T): CB 66.225 66.225 68.865 -2.640 RESID 50 (T): H 8.739 8.739 8.803 -0.064 RESID 51 (D): N 117.881 117.881 117.059 0.822 RESID 51 (D): HA 4.800 4.800 4.713 0.087 RESID 51 (D): C 172.713 172.713 176.298 -3.585 RESID 51 (D): CA 52.027 52.027 53.543 -1.516 RESID 51 (D): CB 38.434 38.434 40.277 -1.843 RESID 51 (D): H 8.562 8.562 8.255 0.307 RESID 52 (G): N 107.214 107.214 108.584 -1.370 RESID 52 (G): C 169.555 169.555 172.368 -2.813 RESID 52 (G): CA 42.765 42.765 45.349 -2.584 RESID 52 (G): H 7.486 7.486 7.509 -0.023 RESID 53 (Y): N 112.696 112.696 115.573 -2.877 RESID 53 (Y): HA 3.384 3.384 3.388 -0.004 RESID 53 (Y): C 168.920 168.920 173.071 -4.151 RESID 53 (Y): CA 51.826 51.826 55.641 -3.815 RESID 53 (Y): CB 38.843 38.843 40.825 -1.982 RESID 53 (Y): H 6.745 6.745 7.572 -0.827 RESID 54 (W): N 112.565 112.565 117.554 -4.989 RESID 54 (W): HA 5.176 5.176 5.597 -0.421 RESID 54 (W): C 170.886 170.886 174.496 -3.610 RESID 54 (W): CA 52.083 52.083 56.062 -3.979 RESID 54 (W): CB 29.623 29.623 32.736 -3.113 RESID 54 (W): H 6.210 6.210 7.666 -1.456 RESID 55 (G): N 108.401 108.401 107.427 0.974 RESID 55 (G): C 167.661 167.661 172.306 -4.645 RESID 55 (G): CA 43.201 43.201 45.925 -2.724 RESID 55 (G): H 8.512 8.512 8.940 -0.428 RESID 56 (T): N 113.411 113.411 113.887 -0.476 RESID 56 (T): HA 5.692 5.692 4.701 0.991 RESID 56 (T): C 170.091 170.091 172.696 -2.605 RESID 56 (T): CA 56.843 56.843 61.528 -4.685 RESID 56 (T): CB 68.755 68.755 71.692 -2.937 RESID 56 (T): H 9.346 9.346 8.623 0.723 RESID 57 (V): N 123.444 123.444 125.567 -2.123 RESID 57 (V): HA 5.286 5.286 4.649 0.637 RESID 57 (V): C 168.948 168.948 173.785 -4.837 RESID 57 (V): CA 55.687 55.687 61.375 -5.688 RESID 57 (V): CB 33.066 33.066 35.141 -2.075 RESID 57 (V): H 8.773 8.773 7.777 0.996 RESID 58 (Y): N 130.962 130.962 127.491 3.471 RESID 58 (Y): HA 4.399 4.399 4.453 -0.054 RESID 58 (Y): C 171.811 171.811 173.593 -1.782 RESID 58 (Y): CA 50.946 50.946 55.578 -4.631 RESID 58 (Y): CB 34.494 34.494 41.051 -6.557 RESID 58 (Y): H 8.446 8.446 8.875 -0.429 RESID 59 (S): N 122.943 122.943 122.481 0.462 RESID 59 (S): HA 4.106 4.106 4.343 -0.237 RESID 59 (S): C 170.628 170.628 172.823 -2.195 RESID 59 (S): CA 55.201 55.201 57.205 -2.004 RESID 59 (S): CB 59.629 59.629 63.571 -3.942 RESID 59 (S): H 8.134 8.134 8.025 0.109 RESID 60 (L): N 127.052 127.052 127.505 -0.453 RESID 60 (L): HA 3.962 3.962 4.370 -0.408 RESID 60 (L): C 174.212 174.212 175.697 -1.485 RESID 60 (L): CA 49.918 49.918 52.558 -2.640 RESID 60 (L): CB 39.095 39.095 41.957 -2.862 RESID 60 (L): H 7.663 7.663 8.179 -0.516 RESID 61 (P): HA 4.356 4.356 4.286 0.070 RESID 61 (P): C 173.235 173.235 176.349 -3.114 RESID 61 (P): CA 61.138 61.138 64.180 -3.042 RESID 61 (P): CB 29.071 29.071 32.153 -3.082 RESID 62 (D): N 115.716 115.716 119.326 -3.610 RESID 62 (D): HA 4.601 4.601 4.870 -0.269 RESID 62 (D): C 172.630 172.630 175.825 -3.195 RESID 62 (D): CA 50.488 50.488 53.913 -3.425 RESID 62 (D): CB 39.854 39.854 41.621 -1.767 RESID 62 (D): H 6.803 6.803 8.176 -1.373 RESID 63 (G): N 112.661 112.661 108.383 4.278 RESID 63 (G): C 170.109 170.109 172.009 -1.900 RESID 63 (G): CA 42.805 42.805 44.143 -1.338 RESID 63 (G): H 8.317 8.317 8.496 -0.179 RESID 64 (D): N 114.863 114.863 117.359 -2.496 RESID 64 (D): HA 5.097 5.097 4.695 0.402 RESID 64 (D): C 174.212 174.212 175.259 -1.047 RESID 64 (D): CA 49.918 49.918 51.930 -2.012 RESID 64 (D): CB 36.885 36.885 41.597 -4.712 RESID 64 (D): H 7.648 7.648 7.502 0.146 RESID 65 (W): N 130.890 130.890 123.078 7.812 RESID 65 (W): HA 5.181 5.181 4.886 0.295 RESID 65 (W): C 173.655 173.655 176.452 -2.797 RESID 65 (W): CA 51.834 51.834 56.443 -4.609 RESID 65 (W): CB 26.485 26.485 29.238 -2.753 RESID 65 (W): H 9.555 9.555 7.977 1.578 RESID 66 (S): N 113.932 113.932 115.461 -1.529 RESID 66 (S): HA 3.824 3.824 4.276 -0.452 RESID 66 (S): CA 59.471 59.471 59.588 -0.117 RESID 66 (S): CB 60.352 60.352 62.560 -2.208 RESID 66 (S): H 8.376 8.376 8.258 0.118 RESID 67 (K): C 172.533 172.533 175.697 -3.164 RESID 68 (W): N 121.153 121.153 120.632 0.521 RESID 68 (W): HA 4.920 4.920 4.327 0.593 RESID 68 (W): C 171.727 171.727 175.010 -3.283 RESID 68 (W): CA 53.278 53.278 58.068 -4.790 RESID 68 (W): CB 33.263 33.263 27.717 5.546 RESID 68 (W): H 7.864 7.864 8.090 -0.226 RESID 69 (L): C 175.012 175.012 175.565 -0.553 RESID 69 (L): CA 53.408 53.408 53.103 0.305 RESID 69 (L): CB 43.978 43.978 44.378 -0.400 RESID 70 (K): N 117.211 117.211 117.143 0.068 RESID 70 (K): HA 4.200 4.200 4.748 -0.548 RESID 70 (K): C 169.739 169.739 175.063 -5.324 RESID 70 (K): CA 50.494 50.494 54.636 -4.142 RESID 70 (K): CB 34.661 34.661 36.297 -1.635 RESID 70 (K): H 8.154 8.154 8.464 -0.310 RESID 71 (I): N 118.421 118.421 120.678 -2.257 RESID 71 (I): HA 5.020 5.020 4.702 0.318 RESID 71 (I): C 169.064 169.064 174.574 -5.510 RESID 71 (I): CA 55.070 55.070 59.905 -4.835 RESID 71 (I): CB 39.510 39.510 40.427 -0.917 RESID 71 (I): H 7.637 7.637 8.106 -0.469 RESID 72 (S): N 120.731 120.731 119.011 1.720 RESID 72 (S): HA 5.685 5.685 5.328 0.357 RESID 72 (S): C 170.043 170.043 172.945 -2.902 RESID 72 (S): CA 52.116 52.116 56.227 -4.111 RESID 72 (S): CB 63.663 63.663 65.203 -1.540 RESID 72 (S): H 9.067 9.067 8.822 0.245 RESID 73 (F): N 117.217 117.217 119.540 -2.323 RESID 73 (F): HA 5.145 5.145 5.652 -0.507 RESID 73 (F): C 170.129 170.129 173.184 -3.055 RESID 73 (F): CA 53.597 53.597 55.764 -2.167 RESID 73 (F): CB 38.407 38.407 41.310 -2.903 RESID 73 (F): H 7.912 7.912 8.130 -0.218 RESID 74 (D): N 119.911 119.911 120.194 -0.283 RESID 74 (D): HA 5.960 5.960 5.680 0.280 RESID 74 (D): C 173.482 173.482 175.159 -1.677 RESID 74 (D): CA 50.670 50.670 54.049 -3.379 RESID 74 (D): CB 41.225 41.225 44.707 -3.482 RESID 74 (D): H 8.827 8.827 9.016 -0.189 RESID 75 (I): N 121.069 121.069 122.114 -1.045 RESID 75 (I): HA 6.067 6.067 5.387 0.680 RESID 75 (I): C 171.095 171.095 173.300 -2.205 RESID 75 (I): CA 57.461 57.461 59.459 -1.998 RESID 75 (I): CB 41.564 41.564 42.922 -1.358 RESID 75 (I): H 9.550 9.550 9.179 0.371 RESID 76 (K): N 124.463 124.463 126.636 -2.173 RESID 76 (K): HA 4.633 4.633 4.798 -0.165 RESID 76 (K): C 172.004 172.004 174.268 -2.264 RESID 76 (K): CA 53.150 53.150 54.595 -1.445 RESID 76 (K): CB 32.389 32.389 36.222 -3.833 RESID 76 (K): H 8.274 8.274 8.846 -0.572 RESID 77 (S): N 119.033 119.033 121.248 -2.215 RESID 77 (S): HA 4.603 4.603 4.841 -0.238 RESID 77 (S): C 172.505 172.505 174.955 -2.450 RESID 77 (S): CA 54.728 54.728 56.769 -2.041 RESID 77 (S): CB 61.565 61.565 63.496 -1.931 RESID 77 (S): H 9.149 9.149 8.884 0.265 RESID 78 (V): N 119.790 119.790 124.493 -4.703 RESID 78 (V): HA 4.182 4.182 4.118 0.064 RESID 78 (V): C 172.726 172.726 175.742 -3.016 RESID 78 (V): CA 59.438 59.438 61.987 -2.549 RESID 78 (V): CB 29.979 29.979 31.653 -1.674 RESID 78 (V): H 7.955 7.955 8.333 -0.378 RESID 79 (D): N 119.326 119.326 120.081 -0.755 RESID 79 (D): HA 4.548 4.548 4.552 -0.004 RESID 79 (D): C 174.036 174.036 177.360 -3.324 RESID 79 (D): CA 50.812 50.812 55.514 -4.702 RESID 79 (D): CB 38.852 38.852 41.750 -2.898 RESID 79 (D): H 8.067 8.067 7.926 0.141 RESID 80 (G): N 108.328 108.328 107.497 0.831 RESID 80 (G): C 171.629 171.629 174.554 -2.925 RESID 80 (G): CA 42.838 42.838 45.399 -2.561 RESID 80 (G): H 8.210 8.210 7.706 0.504 RESID 81 (S): N 116.160 116.160 117.921 -1.761 RESID 81 (S): HA 4.377 4.377 4.345 0.032 RESID 81 (S): C 171.425 171.425 174.164 -2.739 RESID 81 (S): CA 55.327 55.327 58.633 -3.306 RESID 81 (S): CB 61.781 61.781 63.971 -2.190 RESID 81 (S): H 8.026 8.026 7.736 0.290 RESID 82 (A): N 128.179 128.179 126.031 2.148 RESID 82 (A): HA 4.808 4.808 4.488 0.320 RESID 82 (A): C 173.052 173.052 177.090 -4.038 RESID 82 (A): CA 48.797 48.797 50.910 -2.113 RESID 82 (A): CB 16.231 16.231 17.479 -1.248 RESID 82 (A): H 8.575 8.575 8.399 0.176 RESID 83 (N): N 119.957 119.957 119.481 0.476 RESID 83 (N): HA 4.863 4.863 4.551 0.312 RESID 83 (N): C 170.563 170.563 174.644 -4.081 RESID 83 (N): CA 50.517 50.517 54.015 -3.498 RESID 83 (N): CB 38.523 38.523 39.889 -1.365 RESID 83 (N): H 8.181 8.181 7.756 0.425 RESID 84 (E): N 127.466 127.466 125.046 2.420 RESID 84 (E): HA 4.505 4.505 4.866 -0.361 RESID 84 (E): C 171.338 171.338 175.697 -4.359 RESID 84 (E): CA 54.564 54.564 55.441 -0.877 RESID 84 (E): CB 28.437 28.437 30.935 -2.498 RESID 84 (E): H 8.030 8.030 8.454 -0.424 RESID 85 (I): N 117.650 117.650 119.868 -2.218 RESID 85 (I): HA 4.441 4.441 4.751 -0.310 RESID 85 (I): C 171.646 171.646 173.226 -1.580 RESID 85 (I): CA 57.923 57.923 58.791 -0.868 RESID 85 (I): CB 40.072 40.072 42.522 -2.450 RESID 85 (I): H 8.785 8.785 8.310 0.475 RESID 86 (R): N 116.240 116.240 116.807 -0.567 RESID 86 (R): HA 5.223 5.223 4.963 0.260 RESID 86 (R): C 171.571 171.571 175.033 -3.462 RESID 86 (R): CA 52.830 52.830 53.713 -0.883 RESID 86 (R): CB 31.905 31.905 33.620 -1.716 RESID 86 (R): H 9.004 9.004 8.595 0.409 RESID 87 (F): N 123.240 123.240 120.136 3.104 RESID 87 (F): HA 5.283 5.283 5.986 -0.703 RESID 87 (F): C 170.766 170.766 175.580 -4.814 RESID 87 (F): CA 53.640 53.640 55.597 -1.958 RESID 87 (F): CB 39.828 39.828 41.270 -1.442 RESID 87 (F): H 9.078 9.078 9.039 0.039 RESID 88 (M): N 129.716 129.716 121.132 8.584 RESID 88 (M): HA 5.645 5.645 5.957 -0.312 RESID 88 (M): C 170.510 170.510 174.399 -3.889 RESID 88 (M): CA 50.807 50.807 54.393 -3.586 RESID 88 (M): CB 37.032 37.032 37.791 -0.759 RESID 88 (M): H 8.668 8.668 9.538 -0.870 RESID 89 (I): N 124.543 124.543 123.382 1.161 RESID 89 (I): HA 4.319 4.319 5.080 -0.761 RESID 89 (I): C 170.827 170.827 174.144 -3.317 RESID 89 (I): CA 57.785 57.785 60.023 -2.238 RESID 89 (I): CB 38.731 38.731 41.808 -3.077 RESID 89 (I): H 9.092 9.092 9.513 -0.421 RESID 90 (A): N 128.515 128.515 129.551 -1.036 RESID 90 (A): C 175.845 175.845 176.150 -0.305 RESID 90 (A): CA 46.613 46.613 49.918 -3.305 RESID 90 (A): CB 18.115 18.115 20.961 -2.846 RESID 90 (A): H 8.586 8.586 9.149 -0.563 RESID 91 (E): N 121.430 121.430 125.866 -4.436 RESID 91 (E): HA 4.498 4.498 4.924 -0.426 RESID 91 (E): C 173.922 173.922 176.960 -3.038 RESID 91 (E): CA 52.879 52.879 55.327 -2.448 RESID 91 (E): CB 29.600 29.600 32.489 -2.889 RESID 91 (E): H 8.567 8.567 9.162 -0.595 RESID 92 (K): N 117.547 117.547 121.796 -4.249 RESID 92 (K): HA 4.162 4.162 4.311 -0.149 RESID 92 (K): C 174.625 174.625 177.437 -2.812 RESID 92 (K): CA 54.194 54.194 55.382 -1.188 RESID 92 (K): CB 30.310 30.310 32.434 -2.124 RESID 92 (K): H 7.811 7.811 8.432 -0.621 RESID 93 (S): N 114.967 114.967 119.405 -4.438 RESID 93 (S): HA 3.991 3.991 4.540 -0.549 RESID 93 (S): C 174.908 174.908 177.178 -2.270 RESID 93 (S): CA 53.457 53.457 57.909 -4.452 RESID 93 (S): CB 61.280 61.280 63.860 -2.580 RESID 93 (S): H 8.003 8.003 8.794 -0.791 RESID 94 (I): N 121.963 121.963 124.019 -2.056 RESID 94 (I): HA 4.213 4.213 3.961 0.252 RESID 94 (I): C 173.932 173.932 176.222 -2.290 RESID 94 (I): CA 60.133 60.133 63.481 -3.348 RESID 94 (I): CB 35.695 35.695 37.736 -2.041 RESID 94 (I): H 9.066 9.066 8.964 0.102 RESID 95 (N): N 117.377 117.377 118.085 -0.708 RESID 95 (N): HA 4.888 4.888 4.806 0.082 RESID 95 (N): C 173.552 173.552 176.019 -2.467 RESID 95 (N): CA 48.970 48.970 52.846 -3.876 RESID 95 (N): CB 36.412 36.412 39.013 -2.601 RESID 95 (N): H 8.017 8.017 7.996 0.021 RESID 96 (G): N 106.661 106.661 108.141 -1.480 RESID 96 (G): C 170.491 170.491 174.100 -3.609 RESID 96 (G): CA 43.048 43.048 46.209 -3.161 RESID 96 (G): H 7.311 7.311 7.982 -0.671 RESID 97 (V): N 119.605 119.605 122.522 -2.917 RESID 97 (V): HA 4.191 4.191 4.231 -0.040 RESID 97 (V): C 173.482 173.482 176.287 -2.805 RESID 97 (V): CA 58.932 58.932 61.864 -2.932 RESID 97 (V): CB 30.676 30.676 33.094 -2.418 RESID 97 (V): H 7.551 7.551 7.345 0.206 RESID 98 (G): N 115.147 115.147 114.997 0.150 RESID 98 (G): C 169.827 169.827 173.165 -3.338 RESID 98 (G): CA 42.612 42.612 44.774 -2.162 RESID 98 (G): H 8.655 8.655 8.429 0.226 RESID 99 (D): N 119.229 119.229 120.652 -1.423 RESID 99 (D): HA 4.465 4.465 4.888 -0.423 RESID 99 (D): C 172.259 172.259 175.251 -2.992 RESID 99 (D): CA 50.287 50.287 53.627 -3.340 RESID 99 (D): CB 38.909 38.909 43.182 -4.273 RESID 99 (D): H 8.530 8.530 8.315 0.215 RESID 100 (G): N 109.038 109.038 105.309 3.729 RESID 100 (G): C 167.303 167.303 173.438 -6.135 RESID 100 (G): CA 39.866 39.866 45.364 -5.498 RESID 100 (G): H 8.065 8.065 8.904 -0.839 RESID 101 (E): N 120.180 120.180 121.265 -1.085 RESID 101 (E): HA 3.977 3.977 4.952 -0.975 RESID 101 (E): C 173.370 173.370 174.382 -1.012 RESID 101 (E): CA 55.141 55.141 55.185 -0.044 RESID 101 (E): CB 30.889 30.889 32.953 -2.064 RESID 101 (E): H 8.192 8.192 7.668 0.524 RESID 102 (H): N 126.644 126.644 124.634 2.010 RESID 102 (H): HA 5.185 5.185 5.539 -0.354 RESID 102 (H): C 174.307 174.307 174.516 -0.209 RESID 102 (H): CA 52.679 52.679 54.015 -1.336 RESID 102 (H): CB 33.514 33.514 32.022 1.492 RESID 102 (H): H 9.908 9.908 8.822 1.086 RESID 103 (W): N 125.439 125.439 122.588 2.851 RESID 103 (W): HA 4.816 4.816 5.558 -0.742 RESID 103 (W): C 173.005 173.005 174.854 -1.849 RESID 103 (W): CA 54.621 54.621 56.483 -1.862 RESID 103 (W): CB 28.956 28.956 33.296 -4.340 RESID 103 (W): H 9.098 9.098 9.164 -0.066 RESID 104 (V): N 113.640 113.640 114.855 -1.215 RESID 104 (V): HA 5.936 5.936 5.760 0.176 RESID 104 (V): C 173.157 173.157 173.577 -0.420 RESID 104 (V): CA 57.046 57.046 59.725 -2.679 RESID 104 (V): CB 35.223 35.223 36.260 -1.037 RESID 104 (V): H 10.072 10.072 9.576 0.496 RESID 105 (Y): N 123.214 123.214 123.939 -0.725 RESID 105 (Y): HA 4.445 4.445 4.762 -0.317 RESID 105 (Y): C 171.718 171.718 173.148 -1.430 RESID 105 (Y): CA 56.486 56.486 57.322 -0.836 RESID 105 (Y): CB 40.749 40.749 40.493 0.256 RESID 105 (Y): H 9.042 9.042 9.102 -0.060 RESID 106 (S): N 123.621 123.621 123.703 -0.082 RESID 106 (S): HA 5.034 5.034 5.174 -0.140 RESID 106 (S): C 170.101 170.101 172.968 -2.867 RESID 106 (S): CA 56.663 56.663 57.066 -0.403 RESID 106 (S): CB 60.890 60.890 64.621 -3.731 RESID 106 (S): H 7.675 7.675 8.498 -0.823 RESID 107 (I): N 119.859 119.859 118.911 0.948 RESID 107 (I): HA 4.559 4.559 4.378 0.181 RESID 107 (I): C 171.191 171.191 173.005 -1.814 RESID 107 (I): CA 56.820 56.820 59.513 -2.693 RESID 107 (I): CB 39.567 39.567 40.587 -1.020 RESID 107 (I): H 8.755 8.755 8.477 0.278 RESID 108 (T): N 118.462 118.462 112.093 6.369 RESID 108 (T): HA 4.803 4.803 4.880 -0.077 RESID 108 (T): C 170.167 170.167 173.368 -3.201 RESID 108 (T): CA 56.354 56.354 58.106 -1.752 RESID 108 (T): CB 67.243 67.243 69.467 -2.224 RESID 108 (T): H 8.692 8.692 8.061 0.631 RESID 109 (P): HA 4.181 4.181 4.481 -0.300 RESID 109 (P): C 171.335 171.335 175.321 -3.986 RESID 109 (P): CA 59.664 59.664 62.373 -2.709 RESID 109 (P): CB 29.828 29.828 32.904 -3.076 RESID 110 (D): N 123.374 123.374 117.075 6.299 RESID 110 (D): HA 4.971 4.971 4.913 0.058 RESID 110 (D): C 174.045 174.045 177.301 -3.256 RESID 110 (D): CA 49.837 49.837 53.324 -3.487 RESID 110 (D): CB 40.210 40.210 44.874 -4.665 RESID 110 (D): H 8.965 8.965 8.354 0.611 RESID 111 (S): N 112.070 112.070 115.499 -3.429 RESID 111 (S): HA 4.173 4.173 4.194 -0.021 RESID 111 (S): C 171.582 171.582 174.748 -3.166 RESID 111 (S): CA 58.137 58.137 60.487 -2.350 RESID 111 (S): CB 60.860 60.860 63.470 -2.610 RESID 111 (S): H 8.226 8.226 8.603 -0.377 RESID 112 (S): N 116.702 116.702 115.180 1.522 RESID 112 (S): HA 4.682 4.682 4.520 0.162 RESID 112 (S): C 170.184 170.184 173.780 -3.596 RESID 112 (S): CA 53.779 53.779 56.386 -2.607 RESID 112 (S): CB 62.682 62.682 64.555 -1.873 RESID 112 (S): H 7.869 7.869 7.529 0.340 RESID 113 (W): N 120.476 120.476 122.944 -2.468 RESID 113 (W): HA 4.355 4.355 4.601 -0.246 RESID 113 (W): C 174.499 174.499 176.393 -1.894 RESID 113 (W): CA 56.619 56.619 58.334 -1.716 RESID 113 (W): CB 27.001 27.001 29.730 -2.728 RESID 113 (W): H 8.260 8.260 8.633 -0.373 RESID 114 (K): N 123.347 123.347 126.373 -3.026 RESID 114 (K): HA 4.682 4.682 4.848 -0.166 RESID 114 (K): C 172.549 172.549 175.488 -2.939 RESID 114 (K): CA 52.647 52.647 54.342 -1.695 RESID 114 (K): CB 33.929 33.929 35.492 -1.563 RESID 114 (K): H 8.603 8.603 9.114 -0.511 RESID 115 (T): N 120.692 120.692 122.974 -2.282 RESID 115 (T): HA 5.022 5.022 4.744 0.278 RESID 115 (T): C 171.606 171.606 174.227 -2.621 RESID 115 (T): CA 59.400 59.400 63.063 -3.663 RESID 115 (T): CB 66.700 66.700 69.416 -2.716 RESID 115 (T): H 8.618 8.618 8.648 -0.030 RESID 116 (I): N 132.182 132.182 127.096 5.086 RESID 116 (I): HA 3.942 3.942 4.227 -0.285 RESID 116 (I): C 170.665 170.665 174.472 -3.807 RESID 116 (I): CA 56.163 56.163 58.489 -2.325 RESID 116 (I): CB 33.970 33.970 35.621 -1.651 RESID 116 (I): H 9.357 9.357 8.864 0.493 RESID 117 (E): N 124.224 124.224 125.781 -1.557 RESID 117 (E): HA 4.668 4.668 4.797 -0.129 RESID 117 (E): C 173.180 173.180 175.474 -2.294 RESID 117 (E): CA 51.479 51.479 55.134 -3.655 RESID 117 (E): CB 29.301 29.301 30.208 -0.907 RESID 117 (E): H 7.986 7.986 8.432 -0.446 RESID 118 (I): N 125.305 125.305 123.770 1.535 RESID 118 (I): HA 4.207 4.207 4.560 -0.353 RESID 118 (I): C 171.539 171.539 174.432 -2.893 RESID 118 (I): CA 55.340 55.340 57.535 -2.195 RESID 118 (I): CB 37.096 37.096 40.997 -3.901 RESID 118 (I): H 9.208 9.208 8.261 0.947 RESID 119 (P): HA 4.185 4.185 4.526 -0.341 RESID 119 (P): C 176.546 176.546 177.207 -0.661 RESID 119 (P): CA 59.165 59.165 62.865 -3.700 RESID 119 (P): CB 28.703 28.703 31.569 -2.866 RESID 120 (F): N 124.941 124.941 115.244 9.697 RESID 120 (F): HA 4.835 4.835 4.165 0.670 RESID 120 (F): C 175.393 175.393 176.874 -1.481 RESID 120 (F): CA 58.828 58.828 59.978 -1.150 RESID 120 (F): CB 34.994 34.994 36.228 -1.234 RESID 120 (F): H 8.057 8.057 7.992 0.065 RESID 121 (S): N 110.582 110.582 115.856 -5.274 RESID 121 (S): HA 4.428 4.428 4.285 0.143 RESID 121 (S): C 173.065 173.065 175.114 -2.049 RESID 121 (S): CA 57.242 57.242 60.656 -3.414 RESID 121 (S): CB 60.389 60.389 63.023 -2.634 RESID 121 (S): H 8.238 8.238 7.936 0.302 RESID 122 (S): N 117.167 117.167 115.547 1.620 RESID 122 (S): HA 4.720 4.720 4.201 0.519 RESID 122 (S): C 172.145 172.145 173.754 -1.609 RESID 122 (S): CA 57.380 57.380 59.390 -2.010 RESID 122 (S): CB 61.330 61.330 62.614 -1.284 RESID 122 (S): H 8.407 8.407 7.859 0.548 RESID 123 (F): N 119.784 119.784 121.338 -1.554 RESID 123 (F): HA 4.438 4.438 5.114 -0.676 RESID 123 (F): C 173.487 173.487 175.976 -2.489 RESID 123 (F): CA 58.515 58.515 59.552 -1.037 RESID 123 (F): CB 38.214 38.214 39.882 -1.668 RESID 123 (F): H 7.663 7.663 7.631 0.032 RESID 124 (R): N 120.152 120.152 121.548 -1.396 RESID 124 (R): HA 5.152 5.152 4.983 0.169 RESID 124 (R): C 172.303 172.303 175.107 -2.804 RESID 124 (R): CA 50.922 50.922 53.979 -3.057 RESID 124 (R): CB 30.461 30.461 34.600 -4.139 RESID 124 (R): H 9.095 9.095 9.280 -0.185 RESID 125 (R): N 126.671 126.671 122.638 4.033 RESID 125 (R): HA 2.688 2.688 3.920 -1.232 RESID 125 (R): C 174.177 174.177 175.642 -1.465 RESID 125 (R): CA 54.626 54.626 55.938 -1.312 RESID 125 (R): CB 27.081 27.081 30.620 -3.539 RESID 125 (R): H 8.485 8.485 8.587 -0.102 RESID 126 (R): N 126.533 126.533 125.666 0.867 RESID 126 (R): HA 3.742 3.742 4.420 -0.678 RESID 126 (R): C 173.837 173.837 174.896 -1.059 RESID 126 (R): CA 55.420 55.420 55.191 0.229 RESID 126 (R): CB 29.413 29.413 30.695 -1.282 RESID 126 (R): H 7.756 7.756 7.910 -0.154 RESID 127 (L): N 124.291 124.291 124.781 -0.490 RESID 127 (L): HA 4.411 4.411 4.472 -0.061 RESID 127 (L): C 175.632 175.632 177.066 -1.434 RESID 127 (L): CA 52.824 52.824 55.639 -2.815 RESID 127 (L): CB 40.994 40.994 42.123 -1.129 RESID 127 (L): H 8.746 8.746 8.552 0.194 RESID 128 (D): N 116.139 116.139 118.001 -1.862 RESID 128 (D): HA 4.346 4.346 4.600 -0.254 RESID 128 (D): C 172.299 172.299 175.887 -3.588 RESID 128 (D): CA 52.295 52.295 54.735 -2.440 RESID 128 (D): CB 36.198 36.198 41.488 -5.290 RESID 128 (D): H 8.923 8.923 8.135 0.788 RESID 129 (Y): N 119.358 119.358 120.585 -1.227 RESID 129 (Y): HA 4.158 4.158 4.741 -0.583 RESID 129 (Y): C 169.718 169.718 173.676 -3.958 RESID 129 (Y): CA 56.097 56.097 57.724 -1.627 RESID 129 (Y): CB 38.202 38.202 39.078 -0.876 RESID 129 (Y): H 6.808 6.808 7.606 -0.798 RESID 130 (Q): N 121.192 121.192 125.796 -4.604 RESID 130 (Q): HA 3.665 3.665 4.234 -0.569 RESID 130 (Q): C 170.005 170.005 173.417 -3.412 RESID 130 (Q): CA 49.525 49.525 53.033 -3.508 RESID 130 (Q): CB 29.471 29.471 31.267 -1.796 RESID 130 (Q): H 6.138 6.138 8.283 -2.145 RESID 132 (P): HA 4.202 4.202 4.389 -0.187 RESID 132 (P): C 175.618 175.618 178.181 -2.563 RESID 132 (P): CA 61.875 61.875 64.076 -2.201 RESID 132 (P): CB 28.813 28.813 32.224 -3.411 RESID 133 (G): N 104.622 104.622 109.870 -5.248 RESID 133 (G): C 170.992 170.992 173.172 -2.180 RESID 133 (G): CA 42.218 42.218 44.136 -1.918 RESID 133 (G): H 8.204 8.204 8.747 -0.543 RESID 134 (Q): N 116.451 116.451 120.544 -4.093 RESID 134 (Q): HA 4.167 4.167 4.477 -0.310 RESID 134 (Q): C 172.738 172.738 175.115 -2.377 RESID 134 (Q): CA 53.658 53.658 54.115 -0.457 RESID 134 (Q): CB 24.577 24.577 29.132 -4.555 RESID 134 (Q): H 7.066 7.066 7.443 -0.377 RESID 135 (D): N 118.307 118.307 123.734 -5.427 RESID 135 (D): HA 4.153 4.153 4.608 -0.455 RESID 135 (D): C 174.168 174.168 175.085 -0.917 RESID 135 (D): CA 51.528 51.528 54.225 -2.697 RESID 135 (D): CB 36.519 36.519 41.623 -5.104 RESID 135 (D): H 8.722 8.722 8.280 0.442 RESID 136 (M): N 114.437 114.437 125.034 -10.597 RESID 136 (M): HA 3.852 3.852 4.576 -0.724 RESID 136 (M): C 174.110 174.110 176.101 -1.991 RESID 136 (M): CA 54.294 54.294 54.432 -0.138 RESID 136 (M): CB 29.105 29.105 32.379 -3.274 RESID 136 (M): H 7.380 7.380 8.598 -1.218 RESID 137 (S): N 118.197 118.197 114.976 3.221 RESID 137 (S): HA 4.183 4.183 4.324 -0.141 RESID 137 (S): C 174.679 174.679 176.195 -1.516 RESID 137 (S): CA 57.691 57.691 59.497 -1.806 RESID 137 (S): CB 62.156 62.156 63.791 -1.635 RESID 137 (S): H 9.002 9.002 8.630 0.372 RESID 138 (G): N 114.627 114.627 110.898 3.729 RESID 138 (G): C 170.740 170.740 174.162 -3.422 RESID 138 (G): CA 44.014 44.014 45.983 -1.969 RESID 138 (G): H 10.464 10.464 8.381 2.083 RESID 139 (T): N 112.487 112.487 115.905 -3.418 RESID 139 (T): HA 4.316 4.316 4.690 -0.374 RESID 139 (T): C 167.706 167.706 173.202 -5.496 RESID 139 (T): CA 56.872 56.872 61.318 -4.446 RESID 139 (T): CB 68.681 68.681 72.121 -3.440 RESID 139 (T): H 8.316 8.316 7.682 0.634 RESID 140 (L): N 129.766 129.766 127.163 2.603 RESID 140 (L): HA 3.541 3.541 4.109 -0.568 RESID 140 (L): C 171.936 171.936 175.723 -3.787 RESID 140 (L): CA 50.995 50.995 53.471 -2.476 RESID 140 (L): CB 35.512 35.512 41.632 -6.120 RESID 140 (L): H 7.781 7.781 8.304 -0.523 RESID 141 (D): N 132.063 132.063 128.563 3.500 RESID 141 (D): HA 4.484 4.484 4.684 -0.200 RESID 141 (D): C 171.901 171.901 176.722 -4.821 RESID 141 (D): CA 51.431 51.431 54.157 -2.726 RESID 141 (D): CB 38.219 38.219 40.275 -2.056 RESID 141 (D): H 8.954 8.954 9.074 -0.120 RESID 142 (L): N 122.475 122.475 122.822 -0.347 RESID 142 (L): HA 3.540 3.540 3.807 -0.267 RESID 142 (L): C 172.708 172.708 177.426 -4.718 RESID 142 (L): CA 53.629 53.629 57.103 -3.474 RESID 142 (L): CB 39.628 39.628 41.470 -1.842 RESID 142 (L): H 7.702 7.702 8.029 -0.327 RESID 143 (D): N 112.399 112.399 114.364 -1.965 RESID 143 (D): HA 4.718 4.718 4.259 0.459 RESID 143 (D): C 173.424 173.424 175.759 -2.335 RESID 143 (D): CA 50.882 50.882 54.870 -3.988 RESID 143 (D): CB 37.017 37.017 39.981 -2.964 RESID 143 (D): H 8.253 8.253 8.046 0.207 RESID 144 (N): N 120.693 120.693 118.282 2.411 RESID 144 (N): HA 4.881 4.881 4.739 0.142 RESID 144 (N): C 171.019 171.019 173.591 -2.572 RESID 144 (N): CA 49.153 49.153 52.585 -3.432 RESID 144 (N): CB 37.920 37.920 39.871 -1.951 RESID 144 (N): H 7.681 7.681 7.634 0.047 RESID 145 (I): N 122.946 122.946 121.708 1.238 RESID 145 (I): HA 3.597 3.597 4.495 -0.898 RESID 145 (I): C 172.200 172.200 174.978 -2.778 RESID 145 (I): CA 57.637 57.637 59.508 -1.871 RESID 145 (I): CB 32.982 32.982 37.403 -4.421 RESID 145 (I): H 8.703 8.703 7.315 1.388 RESID 146 (D): N 125.274 125.274 126.394 -1.120 RESID 146 (D): HA 4.431 4.431 4.655 -0.224 RESID 146 (D): C 172.775 172.775 175.792 -3.017 RESID 146 (D): CA 53.026 53.026 55.636 -2.610 RESID 146 (D): CB 43.625 43.625 43.539 0.086 RESID 146 (D): H 9.194 9.194 9.142 0.052 RESID 147 (S): N 108.415 108.415 110.330 -1.915 RESID 147 (S): HA 4.851 4.851 4.802 0.049 RESID 147 (S): C 169.692 169.692 172.508 -2.816 RESID 147 (S): CA 54.325 54.325 57.546 -3.221 RESID 147 (S): CB 62.346 62.346 66.012 -3.666 RESID 147 (S): H 7.765 7.765 7.583 0.182 RESID 148 (I): N 109.704 109.704 115.272 -5.568 RESID 148 (I): HA 5.463 5.463 5.374 0.089 RESID 148 (I): C 171.705 171.705 174.455 -2.750 RESID 148 (I): CA 56.312 56.312 59.254 -2.942 RESID 148 (I): CB 38.556 38.556 41.417 -2.861 RESID 148 (I): H 7.831 7.831 8.303 -0.472 RESID 149 (H): N 118.204 118.204 120.786 -2.582 RESID 149 (H): HA 6.324 6.324 5.621 0.703 RESID 149 (H): C 174.039 174.039 174.801 -0.762 RESID 149 (H): CA 51.670 51.670 54.382 -2.712 RESID 149 (H): CB 33.792 33.792 34.483 -0.690 RESID 149 (H): H 9.155 9.155 9.274 -0.119 RESID 150 (F): N 116.683 116.683 121.379 -4.696 RESID 150 (F): HA 5.295 5.295 5.654 -0.359 RESID 150 (F): C 172.559 172.559 175.202 -2.643 RESID 150 (F): CA 56.294 56.294 55.569 0.725 RESID 150 (F): CB 39.053 39.053 40.623 -1.570 RESID 150 (F): H 8.623 8.623 9.301 -0.678 RESID 151 (M): N 119.683 119.683 119.325 0.358 RESID 151 (M): HA 4.459 4.459 5.290 -0.831 RESID 151 (M): C 170.023 170.023 175.047 -5.024 RESID 151 (M): CA 51.942 51.942 54.128 -2.186 RESID 151 (M): CB 34.707 34.707 38.096 -3.389 RESID 151 (M): H 9.610 9.610 9.388 0.222 RESID 152 (Y): N 116.891 116.891 119.648 -2.757 RESID 152 (Y): HA 3.877 3.877 2.900 0.977 RESID 152 (Y): C 171.384 171.384 173.399 -2.015 RESID 152 (Y): CA 55.106 55.106 57.090 -1.984 RESID 152 (Y): CB 36.669 36.669 36.976 -0.307 RESID 152 (Y): H 6.114 6.114 8.525 -2.411 RESID 153 (A): N 121.133 121.133 124.985 -3.852 RESID 153 (A): HA 3.950 3.950 4.101 -0.151 RESID 153 (A): C 173.685 173.685 175.151 -1.466 RESID 153 (A): CA 48.918 48.918 51.978 -3.061 RESID 153 (A): CB 19.782 19.782 19.595 0.187 RESID 153 (A): H 9.909 9.909 7.827 2.082 RESID 154 (N): N 114.548 114.548 114.857 -0.309 RESID 154 (N): HA 4.997 4.997 4.795 0.202 RESID 154 (N): C 173.122 173.122 173.663 -0.541 RESID 154 (N): CA 49.762 49.762 52.771 -3.009 RESID 154 (N): CB 36.515 36.515 39.969 -3.454 RESID 154 (N): H 7.961 7.961 7.583 0.378 RESID 155 (N): N 116.529 116.529 115.218 1.311 RESID 155 (N): HA 4.729 4.729 5.071 -0.342 RESID 155 (N): C 172.429 172.429 174.718 -2.289 RESID 155 (N): CA 50.297 50.297 53.221 -2.924 RESID 155 (N): CB 35.044 35.044 39.707 -4.663 RESID 155 (N): H 8.504 8.504 8.746 -0.242 RESID 156 (K): N 119.037 119.037 119.922 -0.885 RESID 156 (K): HA 4.542 4.542 4.601 -0.059 RESID 156 (K): C 173.806 173.806 175.438 -1.632 RESID 156 (K): CA 53.672 53.672 55.501 -1.829 RESID 156 (K): CB 30.240 30.240 34.124 -3.884 RESID 156 (K): H 8.163 8.163 8.315 -0.152 RESID 157 (S): N 115.687 115.687 114.254 1.433 RESID 157 (S): HA 4.846 4.846 4.904 -0.058 RESID 157 (S): C 169.662 169.662 174.531 -4.869 RESID 157 (S): CA 55.522 55.522 57.848 -2.326 RESID 157 (S): CB 62.860 62.860 64.445 -1.585 RESID 157 (S): H 8.170 8.170 8.329 -0.159 RESID 158 (G): N 108.011 108.011 111.111 -3.100 RESID 158 (G): C 168.077 168.077 171.878 -3.801 RESID 158 (G): CA 43.379 43.379 45.436 -2.057 RESID 158 (G): H 6.737 6.737 8.853 -2.116 RESID 159 (K): N 116.527 116.527 124.362 -7.835 RESID 159 (K): HA 5.322 5.322 5.508 -0.186 RESID 159 (K): C 172.738 172.738 175.242 -2.504 RESID 159 (K): CA 52.823 52.823 54.921 -2.098 RESID 159 (K): CB 34.410 34.410 35.987 -1.577 RESID 159 (K): H 7.692 7.692 8.536 -0.844 RESID 160 (F): N 121.737 121.737 119.456 2.281 RESID 160 (F): HA 5.307 5.307 5.465 -0.158 RESID 160 (F): C 167.848 167.848 172.452 -4.604 RESID 160 (F): CA 53.005 53.005 55.998 -2.993 RESID 160 (F): CB 38.936 38.936 42.881 -3.945 RESID 160 (F): H 8.645 8.645 8.782 -0.137 RESID 161 (V): N 119.613 119.613 114.517 5.096 RESID 161 (V): HA 5.163 5.163 5.264 -0.101 RESID 161 (V): C 170.425 170.425 174.220 -3.795 RESID 161 (V): CA 56.417 56.417 59.342 -2.925 RESID 161 (V): CB 31.741 31.741 34.731 -2.990 RESID 161 (V): H 9.139 9.139 8.927 0.212 RESID 162 (V): N 121.100 121.100 120.747 0.353 RESID 162 (V): HA 5.772 5.772 5.497 0.275 RESID 162 (V): C 170.672 170.672 173.867 -3.195 RESID 162 (V): CA 55.473 55.473 59.577 -4.104 RESID 162 (V): CB 33.586 33.586 35.165 -1.579 RESID 162 (V): H 8.260 8.260 8.471 -0.211 RESID 163 (D): N 119.011 119.011 124.642 -5.631 RESID 163 (D): HA 5.400 5.400 5.417 -0.017 RESID 163 (D): C 172.263 172.263 174.833 -2.570 RESID 163 (D): CA 49.125 49.125 53.038 -3.913 RESID 163 (D): CB 42.234 42.234 44.763 -2.529 RESID 163 (D): H 9.062 9.062 9.324 -0.262 RESID 164 (N): N 117.226 117.226 115.566 1.660 RESID 164 (N): HA 4.477 4.477 4.612 -0.135 RESID 164 (N): C 170.700 170.700 174.852 -4.152 RESID 164 (N): CA 52.415 52.415 54.684 -2.269 RESID 164 (N): CB 35.103 35.103 36.965 -1.862 RESID 164 (N): H 9.715 9.715 9.086 0.629 RESID 165 (I): N 118.386 118.386 120.121 -1.735 RESID 165 (I): HA 5.254 5.254 4.619 0.635 RESID 165 (I): C 173.072 173.072 175.340 -2.268 RESID 165 (I): CA 58.897 58.897 61.881 -2.984 RESID 165 (I): CB 34.943 34.943 37.174 -2.231 RESID 165 (I): H 8.526 8.526 7.635 0.891 RESID 166 (K): N 127.554 127.554 125.817 1.737 RESID 166 (K): HA 4.978 4.978 5.354 -0.376 RESID 166 (K): C 170.066 170.066 174.703 -4.637 RESID 166 (K): CA 52.194 52.194 54.040 -1.846 RESID 166 (K): CB 34.833 34.833 37.096 -2.263 RESID 166 (K): H 9.791 9.791 9.231 0.560 RESID 167 (L): N 120.406 120.406 121.162 -0.756 RESID 167 (L): HA 4.620 4.620 5.321 -0.701 RESID 167 (L): C 173.552 173.552 176.114 -2.562 RESID 167 (L): CA 50.392 50.392 53.622 -3.230 RESID 167 (L): CB 40.368 40.368 44.465 -4.097 RESID 167 (L): H 8.376 8.376 8.910 -0.534 RESID 168 (I): N 116.200 116.200 115.781 0.419 RESID 168 (I): HA 4.806 4.806 5.188 -0.382 RESID 168 (I): C 173.581 173.581 175.125 -1.544 RESID 168 (I): CA 57.129 57.129 59.039 -1.910 RESID 168 (I): CB 38.594 38.594 40.814 -2.220 RESID 168 (I): H 8.332 8.332 8.976 -0.644 RESID 169 (G): N 113.856 113.856 113.289 0.567 RESID 169 (G): C 169.165 169.165 173.554 -4.389 RESID 169 (G): CA 42.752 42.752 43.346 -0.594 RESID 169 (G): H 8.731 8.731 8.327 0.404 RESID 170 (A): N 123.523 123.523 122.130 1.393 RESID 170 (A): HA 4.104 4.104 4.268 -0.164 RESID 170 (A): C 175.017 175.017 177.276 -2.259 RESID 170 (A): CA 49.114 49.114 52.811 -3.697 RESID 170 (A): CB 16.804 16.804 19.229 -2.425 RESID 170 (A): H 8.240 8.240 8.313 -0.073 RESID 171 (L): N 122.226 122.226 118.183 4.043 RESID 171 (L): HA 4.182 4.182 4.784 -0.602 RESID 171 (L): C 174.354 174.354 175.529 -1.175 RESID 171 (L): CA 52.417 52.417 53.757 -1.340 RESID 171 (L): CB 39.826 39.826 42.051 -2.225 RESID 171 (L): H 8.044 8.044 8.372 -0.328 N HA C CA CB H RESID 5 (V): 3.332 -0.380 -2.744 -0.309 -4.450 -0.391 RESID 6 (G): -0.867 ----- -3.465 -2.231 ----- -0.176 RESID 7 (E): -2.794 0.077 -3.389 -3.259 0.281 0.330 RESID 8 (K): -3.287 -0.483 -3.252 -2.491 -3.145 -0.647 RESID 9 (M): 2.538 -0.133 -2.921 -4.396 -5.058 -0.009 RESID 10 (L): 4.147 0.006 -2.229 -2.599 -3.275 0.808 RESID 11 (D): 2.009 -0.104 -3.248 -1.038 -4.238 0.301 RESID 12 (D): 4.881 -0.083 -0.805 -2.828 -4.692 -0.589 RESID 13 (F): 1.262 -0.148 -3.190 -0.107 -4.539 1.325 RESID 14 (E): -5.415 0.554 -1.792 -5.265 -4.647 -0.420 RESID 15 (G): 2.129 ----- -1.649 -3.344 ----- 0.278 RESID 16 (V): 0.689 -0.040 -3.305 -3.589 -2.662 -0.004 RESID 17 (L): -3.263 0.104 -2.639 -3.386 -4.047 -0.066 RESID 18 (N): 4.676 0.105 -3.204 -2.028 -2.330 1.010 RESID 19 (W): -1.062 -0.233 -2.560 -1.525 -2.995 -1.127 RESID 20 (G): 1.086 ----- -2.795 -3.597 ----- 0.524 RESID 21 (S): -5.760 0.626 -3.758 -2.905 -0.600 0.603 RESID 22 (Y): -1.892 0.043 -3.083 -3.038 -2.860 -0.103 RESID 23 (S): -6.549 -0.567 -2.952 -1.433 -4.927 -0.122 RESID 24 (G): -3.203 ----- -3.082 -2.756 ----- -0.328 RESID 25 (E): -0.731 -0.035 -3.148 -4.052 -3.391 0.048 RESID 26 (G): 4.129 ----- -2.140 -2.141 ----- -0.113 RESID 27 (A): 0.948 -0.288 -1.966 -2.131 -3.890 -0.509 RESID 28 (K): -0.258 -0.093 -3.727 -3.062 -2.611 0.077 RESID 29 (V): -2.360 0.126 -5.193 -2.533 -3.441 0.069 RESID 30 (S): -0.212 0.013 -2.026 -3.536 -3.639 0.321 RESID 31 (T): -5.090 0.202 -1.831 -5.138 -1.807 -0.015 RESID 32 (K): -4.035 -0.126 -3.226 -1.885 -0.114 -0.361 RESID 33 (I): 1.828 0.133 -3.207 -4.152 -3.769 0.166 RESID 34 (V): -0.337 -0.023 -2.667 -3.112 -1.262 -0.427 RESID 35 (S): -1.450 -0.448 -3.489 -0.490 -2.759 -0.242 RESID 36 (G): 0.486 ----- -3.498 -3.376 ----- 0.751 RESID 37 (K): 10.797 -0.687 -1.712 -2.263 -3.007 0.214 RESID 38 (T): -3.341 -0.300 -2.943 -4.028 -3.229 -0.895 RESID 39 (G): ----- ----- -2.087 -2.020 ----- ----- RESID 40 (N): 5.549 0.047 -2.209 -3.176 -2.527 1.871 RESID 41 (G): 3.892 ----- -5.521 -3.191 ----- 0.624 RESID 42 (M): -0.318 -0.412 -2.596 -1.849 -2.916 -0.290 RESID 43 (E): 2.315 -0.436 -1.404 -3.002 -3.763 0.322 RESID 44 (V): 6.012 -0.672 -1.478 -0.982 -6.899 0.333 RESID 45 (S): -2.104 0.144 -2.272 -2.958 -2.713 -0.131 RESID 46 (Y): -3.245 0.195 -3.977 -3.942 -3.703 -0.729 RESID 47 (T): -1.175 0.124 -2.371 -3.752 -0.969 0.247 RESID 48 (G): -0.783 ----- -2.839 -1.830 ----- -0.727 RESID 49 (T): -3.448 0.129 -2.586 -2.712 -2.163 -0.073 RESID 50 (T): 3.000 -0.250 -2.501 -0.586 -2.640 -0.064 RESID 51 (D): 0.822 0.087 -3.585 -1.516 -1.843 0.307 RESID 52 (G): -1.370 ----- -2.813 -2.584 ----- -0.023 RESID 53 (Y): -2.877 -0.004 -4.151 -3.815 -1.982 -0.827 RESID 54 (W): -4.989 -0.421 -3.610 -3.979 -3.113 -1.456 RESID 55 (G): 0.974 ----- -4.645 -2.724 ----- -0.428 RESID 56 (T): -0.476 0.991 -2.605 -4.685 -2.937 0.723 RESID 57 (V): -2.123 0.637 -4.837 -5.688 -2.075 0.996 RESID 58 (Y): 3.471 -0.054 -1.782 -4.631 -6.557 -0.429 RESID 59 (S): 0.462 -0.237 -2.195 -2.004 -3.942 0.109 RESID 60 (L): -0.453 -0.408 -1.485 -2.640 -2.862 -0.516 RESID 61 (P): ----- 0.070 -3.114 -3.042 -3.082 ----- RESID 62 (D): -3.610 -0.269 -3.195 -3.425 -1.767 -1.373 RESID 63 (G): 4.278 ----- -1.900 -1.338 ----- -0.179 RESID 64 (D): -2.496 0.402 -1.047 -2.012 -4.712 0.146 RESID 65 (W): 7.812 0.295 -2.797 -4.609 -2.753 1.578 RESID 66 (S): -1.529 -0.452 ----- -0.117 -2.208 0.118 RESID 67 (K): ----- ----- -3.164 ----- ----- ----- RESID 68 (W): 0.521 0.593 -3.283 -4.790 5.546 -0.226 RESID 69 (L): ----- ----- -0.553 0.305 -0.400 ----- RESID 70 (K): 0.068 -0.548 -5.324 -4.142 -1.635 -0.310 RESID 71 (I): -2.257 0.318 -5.510 -4.835 -0.917 -0.469 RESID 72 (S): 1.720 0.357 -2.902 -4.111 -1.540 0.245 RESID 73 (F): -2.323 -0.507 -3.055 -2.167 -2.903 -0.218 RESID 74 (D): -0.283 0.280 -1.677 -3.379 -3.482 -0.189 RESID 75 (I): -1.045 0.680 -2.205 -1.998 -1.358 0.371 RESID 76 (K): -2.173 -0.165 -2.264 -1.445 -3.833 -0.572 RESID 77 (S): -2.215 -0.238 -2.450 -2.041 -1.931 0.265 RESID 78 (V): -4.703 0.064 -3.016 -2.549 -1.674 -0.378 RESID 79 (D): -0.755 -0.004 -3.324 -4.702 -2.898 0.141 RESID 80 (G): 0.831 ----- -2.925 -2.561 ----- 0.504 RESID 81 (S): -1.761 0.032 -2.739 -3.306 -2.190 0.290 RESID 82 (A): 2.148 0.320 -4.038 -2.113 -1.248 0.176 RESID 83 (N): 0.476 0.312 -4.081 -3.498 -1.365 0.425 RESID 84 (E): 2.420 -0.361 -4.359 -0.877 -2.498 -0.424 RESID 85 (I): -2.218 -0.310 -1.580 -0.868 -2.450 0.475 RESID 86 (R): -0.567 0.260 -3.462 -0.883 -1.716 0.409 RESID 87 (F): 3.104 -0.703 -4.814 -1.958 -1.442 0.039 RESID 88 (M): 8.584 -0.312 -3.889 -3.586 -0.759 -0.870 RESID 89 (I): 1.161 -0.761 -3.317 -2.238 -3.077 -0.421 RESID 90 (A): -1.036 ----- -0.305 -3.305 -2.846 -0.563 RESID 91 (E): -4.436 -0.426 -3.038 -2.448 -2.889 -0.595 RESID 92 (K): -4.249 -0.149 -2.812 -1.188 -2.124 -0.621 RESID 93 (S): -4.438 -0.549 -2.270 -4.452 -2.580 -0.791 RESID 94 (I): -2.056 0.252 -2.290 -3.348 -2.041 0.102 RESID 95 (N): -0.708 0.082 -2.467 -3.876 -2.601 0.021 RESID 96 (G): -1.480 ----- -3.609 -3.161 ----- -0.671 RESID 97 (V): -2.917 -0.040 -2.805 -2.932 -2.418 0.206 RESID 98 (G): 0.150 ----- -3.338 -2.162 ----- 0.226 RESID 99 (D): -1.423 -0.423 -2.992 -3.340 -4.273 0.215 RESID 100 (G): 3.729 ----- -6.135 -5.498 ----- -0.839 RESID 101 (E): -1.085 -0.975 -1.012 -0.044 -2.064 0.524 RESID 102 (H): 2.010 -0.354 -0.209 -1.336 1.492 1.086 RESID 103 (W): 2.851 -0.742 -1.849 -1.862 -4.340 -0.066 RESID 104 (V): -1.215 0.176 -0.420 -2.679 -1.037 0.496 RESID 105 (Y): -0.725 -0.317 -1.430 -0.836 0.256 -0.060 RESID 106 (S): -0.082 -0.140 -2.867 -0.403 -3.731 -0.823 RESID 107 (I): 0.948 0.181 -1.814 -2.693 -1.020 0.278 RESID 108 (T): 6.369 -0.077 -3.201 -1.752 -2.224 0.631 RESID 109 (P): ----- -0.300 -3.986 -2.709 -3.076 ----- RESID 110 (D): 6.299 0.058 -3.256 -3.487 -4.665 0.611 RESID 111 (S): -3.429 -0.021 -3.166 -2.350 -2.610 -0.377 RESID 112 (S): 1.522 0.162 -3.596 -2.607 -1.873 0.340 RESID 113 (W): -2.468 -0.246 -1.894 -1.716 -2.728 -0.373 RESID 114 (K): -3.026 -0.166 -2.939 -1.695 -1.563 -0.511 RESID 115 (T): -2.282 0.278 -2.621 -3.663 -2.716 -0.030 RESID 116 (I): 5.086 -0.285 -3.807 -2.325 -1.651 0.493 RESID 117 (E): -1.557 -0.129 -2.294 -3.655 -0.907 -0.446 RESID 118 (I): 1.535 -0.353 -2.893 -2.195 -3.901 0.947 RESID 119 (P): ----- -0.341 -0.661 -3.700 -2.866 ----- RESID 120 (F): 9.697 0.670 -1.481 -1.150 -1.234 0.065 RESID 121 (S): -5.274 0.143 -2.049 -3.414 -2.634 0.302 RESID 122 (S): 1.620 0.519 -1.609 -2.010 -1.284 0.548 RESID 123 (F): -1.554 -0.676 -2.489 -1.037 -1.668 0.032 RESID 124 (R): -1.396 0.169 -2.804 -3.057 -4.139 -0.185 RESID 125 (R): 4.033 -1.232 -1.465 -1.312 -3.539 -0.102 RESID 126 (R): 0.867 -0.678 -1.059 0.229 -1.282 -0.154 RESID 127 (L): -0.490 -0.061 -1.434 -2.815 -1.129 0.194 RESID 128 (D): -1.862 -0.254 -3.588 -2.440 -5.290 0.788 RESID 129 (Y): -1.227 -0.583 -3.958 -1.627 -0.876 -0.798 RESID 130 (Q): -4.604 -0.569 -3.412 -3.508 -1.796 -2.145 RESID 132 (P): ----- -0.187 -2.563 -2.201 -3.411 ----- RESID 133 (G): -5.248 ----- -2.180 -1.918 ----- -0.543 RESID 134 (Q): -4.093 -0.310 -2.377 -0.457 -4.555 -0.377 RESID 135 (D): -5.427 -0.455 -0.917 -2.697 -5.104 0.442 RESID 136 (M): -10.597 -0.724 -1.991 -0.138 -3.274 -1.218 RESID 137 (S): 3.221 -0.141 -1.516 -1.806 -1.635 0.372 RESID 138 (G): 3.729 ----- -3.422 -1.969 ----- 2.083 RESID 139 (T): -3.418 -0.374 -5.496 -4.446 -3.440 0.634 RESID 140 (L): 2.603 -0.568 -3.787 -2.476 -6.120 -0.523 RESID 141 (D): 3.500 -0.200 -4.821 -2.726 -2.056 -0.120 RESID 142 (L): -0.347 -0.267 -4.718 -3.474 -1.842 -0.327 RESID 143 (D): -1.965 0.459 -2.335 -3.988 -2.964 0.207 RESID 144 (N): 2.411 0.142 -2.572 -3.432 -1.951 0.047 RESID 145 (I): 1.238 -0.898 -2.778 -1.871 -4.421 1.388 RESID 146 (D): -1.120 -0.224 -3.017 -2.610 0.086 0.052 RESID 147 (S): -1.915 0.049 -2.816 -3.221 -3.666 0.182 RESID 148 (I): -5.568 0.089 -2.750 -2.942 -2.861 -0.472 RESID 149 (H): -2.582 0.703 -0.762 -2.712 -0.690 -0.119 RESID 150 (F): -4.696 -0.359 -2.643 0.725 -1.570 -0.678 RESID 151 (M): 0.358 -0.831 -5.024 -2.186 -3.389 0.222 RESID 152 (Y): -2.757 0.977 -2.015 -1.984 -0.307 -2.411 RESID 153 (A): -3.852 -0.151 -1.466 -3.061 0.187 2.082 RESID 154 (N): -0.309 0.202 -0.541 -3.009 -3.454 0.378 RESID 155 (N): 1.311 -0.342 -2.289 -2.924 -4.663 -0.242 RESID 156 (K): -0.885 -0.059 -1.632 -1.829 -3.884 -0.152 RESID 157 (S): 1.433 -0.058 -4.869 -2.326 -1.585 -0.159 RESID 158 (G): -3.100 ----- -3.801 -2.057 ----- -2.116 RESID 159 (K): -7.835 -0.186 -2.504 -2.098 -1.577 -0.844 RESID 160 (F): 2.281 -0.158 -4.604 -2.993 -3.945 -0.137 RESID 161 (V): 5.096 -0.101 -3.795 -2.925 -2.990 0.212 RESID 162 (V): 0.353 0.275 -3.195 -4.104 -1.579 -0.211 RESID 163 (D): -5.631 -0.017 -2.570 -3.913 -2.529 -0.262 RESID 164 (N): 1.660 -0.135 -4.152 -2.269 -1.862 0.629 RESID 165 (I): -1.735 0.635 -2.268 -2.984 -2.231 0.891 RESID 166 (K): 1.737 -0.376 -4.637 -1.846 -2.263 0.560 RESID 167 (L): -0.756 -0.701 -2.562 -3.230 -4.097 -0.534 RESID 168 (I): 0.419 -0.382 -1.544 -1.910 -2.220 -0.644 RESID 169 (G): 0.567 ----- -4.389 -0.594 ----- 0.404 RESID 170 (A): 1.393 -0.164 -2.259 -3.697 -2.425 -0.073 RESID 171 (L): 4.043 -0.602 -1.175 -1.340 -2.225 -0.328 DATA CS_STAT_INFO N RMS: 3.438 ppm Count: 160 Average Difference: 0.330 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 184 Average Difference: 0.119 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 3.025 ppm Count: 166 Average Difference: 2.805 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 2.874 ppm Count: 166 Average Difference: 2.600 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 2.990 ppm Count: 146 Average Difference: 2.554 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 160 Average Difference: 0.021 +/- 0.667 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 126.655 -7.744 RESID 2 (A): HA 4.038 4.038 4.804 -0.766 RESID 2 (A): C 173.886 173.886 177.159 -3.273 RESID 2 (A): CA 48.021 48.021 51.920 -3.899 RESID 2 (A): CB 19.688 19.688 20.328 -0.639 RESID 2 (A): H 9.493 9.493 8.405 1.088 RESID 5 (V): N 119.415 119.415 119.429 -0.014 RESID 5 (V): HA 4.069 4.069 4.092 -0.023 RESID 5 (V): C 173.798 173.798 176.890 -3.092 RESID 5 (V): CA 59.682 59.682 62.312 -2.630 RESID 5 (V): CB 29.997 29.997 32.560 -2.563 RESID 5 (V): H 7.656 7.656 7.651 0.005 RESID 6 (G): N 112.487 112.487 114.765 -2.278 RESID 6 (G): C 170.516 170.516 172.847 -2.331 RESID 6 (G): CA 43.067 43.067 45.247 -2.180 RESID 6 (G): H 8.680 8.680 8.683 -0.003 RESID 7 (E): N 117.326 117.326 126.108 -8.782 RESID 7 (E): HA 5.244 5.244 4.981 0.263 RESID 7 (E): C 172.529 172.529 174.939 -2.410 RESID 7 (E): CA 52.023 52.023 54.820 -2.797 RESID 7 (E): CB 31.125 31.125 33.337 -2.212 RESID 7 (E): H 7.947 7.947 7.983 -0.036 RESID 8 (K): N 122.590 122.590 126.902 -4.312 RESID 8 (K): HA 4.168 4.168 4.483 -0.315 RESID 8 (K): C 171.730 171.730 174.578 -2.848 RESID 8 (K): CA 52.385 52.385 54.919 -2.534 RESID 8 (K): CB 32.800 32.800 34.953 -2.153 RESID 8 (K): H 8.231 8.231 8.743 -0.512 RESID 9 (M): N 128.561 128.561 126.173 2.388 RESID 9 (M): HA 4.307 4.307 4.358 -0.051 RESID 9 (M): C 172.803 172.803 175.173 -2.370 RESID 9 (M): CA 52.889 52.889 55.689 -2.800 RESID 9 (M): CB 27.937 27.937 32.723 -4.786 RESID 9 (M): H 8.911 8.911 8.756 0.155 RESID 10 (L): N 129.819 129.819 124.605 5.214 RESID 10 (L): HA 4.529 4.529 4.626 -0.097 RESID 10 (L): C 174.825 174.825 176.176 -1.351 RESID 10 (L): CA 53.397 53.397 55.186 -1.789 RESID 10 (L): CB 40.054 40.054 43.445 -3.391 RESID 10 (L): H 9.648 9.648 8.766 0.882 RESID 11 (D): N 115.392 115.392 117.246 -1.854 RESID 11 (D): HA 4.544 4.544 4.788 -0.244 RESID 11 (D): C 170.600 170.600 174.543 -3.943 RESID 11 (D): CA 53.030 53.030 53.753 -0.723 RESID 11 (D): CB 39.845 39.845 42.113 -2.268 RESID 11 (D): H 7.998 7.998 8.032 -0.034 RESID 12 (D): N 124.013 124.013 125.333 -1.320 RESID 12 (D): HA 4.660 4.660 4.804 -0.144 RESID 12 (D): C 174.882 174.882 176.902 -2.020 RESID 12 (D): CA 50.115 50.115 54.363 -4.248 RESID 12 (D): CB 37.821 37.821 40.917 -3.096 RESID 12 (D): H 7.883 7.883 8.606 -0.723 RESID 13 (F): N 117.201 117.201 115.131 2.070 RESID 13 (F): HA 4.053 4.053 4.314 -0.261 RESID 13 (F): C 171.859 171.859 176.141 -4.282 RESID 13 (F): CA 58.666 58.666 59.364 -0.698 RESID 13 (F): CB 31.854 31.854 36.677 -4.823 RESID 13 (F): H 9.163 9.163 8.064 1.099 RESID 14 (E): N 112.860 112.860 118.730 -5.870 RESID 14 (E): HA 4.851 4.851 4.635 0.216 RESID 14 (E): C 175.090 175.090 177.641 -2.551 RESID 14 (E): CA 51.695 51.695 56.352 -4.657 RESID 14 (E): CB 24.660 24.660 27.875 -3.215 RESID 14 (E): H 7.999 7.999 8.647 -0.648 RESID 15 (G): N 110.114 110.114 107.668 2.446 RESID 15 (G): C 171.456 171.456 172.854 -1.398 RESID 15 (G): CA 41.552 41.552 45.120 -3.568 RESID 15 (G): H 7.933 7.933 7.804 0.129 RESID 16 (V): N 121.850 121.850 120.132 1.718 RESID 16 (V): HA 4.038 4.038 4.186 -0.148 RESID 16 (V): C 172.975 172.975 176.389 -3.414 RESID 16 (V): CA 59.093 59.093 62.355 -3.262 RESID 16 (V): CB 29.945 29.945 32.938 -2.993 RESID 16 (V): H 8.122 8.122 8.123 -0.001 RESID 17 (L): N 124.314 124.314 127.954 -3.640 RESID 17 (L): HA 4.663 4.663 4.561 0.102 RESID 17 (L): C 174.567 174.567 176.838 -2.271 RESID 17 (L): CA 52.524 52.524 55.779 -3.255 RESID 17 (L): CB 38.660 38.660 42.809 -4.149 RESID 17 (L): H 8.406 8.406 8.409 -0.003 RESID 18 (N): N 127.412 127.412 122.904 4.508 RESID 18 (N): HA 4.871 4.871 4.848 0.023 RESID 18 (N): C 171.344 171.344 173.637 -2.293 RESID 18 (N): CA 50.842 50.842 52.592 -1.750 RESID 18 (N): CB 36.763 36.763 39.172 -2.409 RESID 18 (N): H 9.816 9.816 9.131 0.685 RESID 19 (W): N 119.781 119.781 119.756 0.025 RESID 19 (W): HA 4.839 4.839 5.244 -0.405 RESID 19 (W): C 174.849 174.849 176.661 -1.812 RESID 19 (W): CA 55.103 55.103 56.584 -1.480 RESID 19 (W): CB 27.089 27.089 32.181 -5.092 RESID 19 (W): H 6.885 6.885 7.983 -1.098 RESID 20 (G): N 113.314 113.314 110.021 3.293 RESID 20 (G): C 171.151 171.151 173.795 -2.644 RESID 20 (G): CA 40.888 40.888 44.590 -3.702 RESID 20 (G): H 9.462 9.462 8.979 0.483 RESID 21 (S): N 115.038 115.038 124.148 -9.110 RESID 21 (S): HA 5.475 5.475 4.928 0.547 RESID 21 (S): C 170.160 170.160 173.846 -3.686 RESID 21 (S): CA 55.822 55.822 58.474 -2.651 RESID 21 (S): CB 63.809 63.809 64.727 -0.918 RESID 21 (S): H 8.859 8.859 8.662 0.197 RESID 22 (Y): N 118.021 118.021 120.196 -2.175 RESID 22 (Y): HA 5.101 5.101 5.054 0.047 RESID 22 (Y): C 170.458 170.458 173.421 -2.963 RESID 22 (Y): CA 53.421 53.421 56.712 -3.291 RESID 22 (Y): CB 37.562 37.562 40.366 -2.804 RESID 22 (Y): H 8.649 8.649 8.894 -0.245 RESID 23 (S): N 109.482 109.482 115.767 -6.285 RESID 23 (S): HA 4.678 4.678 5.252 -0.574 RESID 23 (S): C 169.706 169.706 172.927 -3.221 RESID 23 (S): CA 55.522 55.522 57.280 -1.758 RESID 23 (S): CB 62.032 62.032 67.037 -5.005 RESID 23 (S): H 8.313 8.313 8.422 -0.109 RESID 24 (G): N 103.259 103.259 107.229 -3.970 RESID 24 (G): C 170.001 170.001 173.330 -3.329 RESID 24 (G): CA 42.577 42.577 44.840 -2.263 RESID 24 (G): H 7.126 7.126 7.576 -0.450 RESID 25 (E): N 116.189 116.189 118.361 -2.172 RESID 25 (E): HA 3.900 3.900 3.888 0.012 RESID 25 (E): C 173.537 173.537 176.937 -3.400 RESID 25 (E): CA 53.365 53.365 57.064 -3.699 RESID 25 (E): CB 24.862 24.862 28.304 -3.442 RESID 25 (E): H 8.893 8.893 8.945 -0.052 RESID 26 (G): N 106.643 106.643 102.007 4.636 RESID 26 (G): C 171.415 171.415 173.669 -2.254 RESID 26 (G): CA 42.936 42.936 44.561 -1.625 RESID 26 (G): H 8.354 8.354 8.067 0.287 RESID 27 (A): N 123.381 123.381 124.814 -1.433 RESID 27 (A): HA 4.460 4.460 4.398 0.062 RESID 27 (A): C 174.027 174.027 175.972 -1.945 RESID 27 (A): CA 49.327 49.327 52.082 -2.755 RESID 27 (A): CB 17.239 17.239 20.495 -3.256 RESID 27 (A): H 6.985 6.985 7.649 -0.664 RESID 28 (K): N 117.403 117.403 121.932 -4.529 RESID 28 (K): HA 4.670 4.670 4.982 -0.312 RESID 28 (K): C 171.111 171.111 174.552 -3.441 RESID 28 (K): CA 52.179 52.179 55.219 -3.040 RESID 28 (K): CB 34.430 34.430 37.014 -2.584 RESID 28 (K): H 8.514 8.514 8.895 -0.381 RESID 29 (V): N 117.856 117.856 122.692 -4.836 RESID 29 (V): HA 5.059 5.059 4.737 0.322 RESID 29 (V): C 169.490 169.490 174.532 -5.042 RESID 29 (V): CA 56.865 56.865 59.414 -2.549 RESID 29 (V): CB 31.220 31.220 35.068 -3.848 RESID 29 (V): H 8.222 8.222 7.925 0.297 RESID 30 (S): N 120.606 120.606 121.494 -0.888 RESID 30 (S): HA 4.782 4.782 4.655 0.127 RESID 30 (S): C 170.056 170.056 172.523 -2.467 RESID 30 (S): CA 54.210 54.210 58.108 -3.898 RESID 30 (S): CB 62.973 62.973 65.612 -2.639 RESID 30 (S): H 8.616 8.616 8.099 0.517 RESID 31 (T): N 112.519 112.519 121.312 -8.793 RESID 31 (T): HA 5.458 5.458 5.291 0.167 RESID 31 (T): C 171.658 171.658 173.627 -1.969 RESID 31 (T): CA 55.997 55.997 60.579 -4.582 RESID 31 (T): CB 69.505 69.505 71.256 -1.751 RESID 31 (T): H 8.289 8.289 8.285 0.004 RESID 32 (K): N 119.281 119.281 123.417 -4.136 RESID 32 (K): HA 4.516 4.516 4.630 -0.114 RESID 32 (K): C 171.474 171.474 174.371 -2.897 RESID 32 (K): CA 52.702 52.702 54.691 -1.989 RESID 32 (K): CB 33.801 33.801 34.012 -0.211 RESID 32 (K): H 8.338 8.338 8.928 -0.590 RESID 33 (I): N 124.191 124.191 122.184 2.007 RESID 33 (I): HA 4.784 4.784 4.576 0.208 RESID 33 (I): C 173.484 173.484 176.372 -2.888 RESID 33 (I): CA 57.117 57.117 60.880 -3.763 RESID 33 (I): CB 33.215 33.215 37.429 -4.214 RESID 33 (I): H 8.600 8.600 8.487 0.113 RESID 34 (V): N 121.673 121.673 121.344 0.329 RESID 34 (V): HA 4.634 4.634 4.523 0.111 RESID 34 (V): C 172.431 172.431 174.317 -1.886 RESID 34 (V): CA 56.386 56.386 59.098 -2.712 RESID 34 (V): CB 33.771 33.771 34.393 -0.622 RESID 34 (V): H 8.290 8.290 8.632 -0.342 RESID 35 (S): N 115.567 115.567 116.716 -1.149 RESID 35 (S): HA 4.383 4.383 4.482 -0.099 RESID 35 (S): C 171.802 171.802 174.965 -3.163 RESID 35 (S): CA 58.272 58.272 59.162 -0.890 RESID 35 (S): CB 60.316 60.316 63.337 -3.021 RESID 35 (S): H 8.211 8.211 8.560 -0.349 RESID 36 (G): N 113.901 113.901 114.578 -0.677 RESID 36 (G): C 170.141 170.141 173.353 -3.212 RESID 36 (G): CA 40.427 40.427 44.440 -4.013 RESID 36 (G): H 9.139 9.139 8.755 0.384 RESID 37 (K): N 129.295 129.295 119.435 9.860 RESID 37 (K): HA 3.157 3.157 3.813 -0.656 RESID 37 (K): C 174.767 174.767 176.036 -1.269 RESID 37 (K): CA 55.258 55.258 56.660 -1.403 RESID 37 (K): CB 29.133 29.133 32.540 -3.407 RESID 37 (K): H 8.397 8.397 7.892 0.505 RESID 38 (T): N 109.702 109.702 112.676 -2.974 RESID 38 (T): HA 4.187 4.187 4.417 -0.230 RESID 38 (T): C 171.554 171.554 174.562 -3.008 RESID 38 (T): CA 56.978 56.978 60.996 -4.018 RESID 38 (T): CB 67.587 67.587 69.750 -2.163 RESID 38 (T): H 7.329 7.329 8.028 -0.699 RESID 39 (G): C 172.157 172.157 174.170 -2.013 RESID 39 (G): CA 43.730 43.730 46.242 -2.513 RESID 40 (N): N 129.447 129.447 122.507 6.940 RESID 40 (N): HA 5.328 5.328 5.105 0.223 RESID 40 (N): C 173.472 173.472 174.793 -1.321 RESID 40 (N): CA 50.075 50.075 52.731 -2.656 RESID 40 (N): CB 37.921 37.921 40.599 -2.678 RESID 40 (N): H 10.806 10.806 8.299 2.507 RESID 41 (G): N 111.071 111.071 106.505 4.566 RESID 41 (G): C 166.402 166.402 171.927 -5.525 RESID 41 (G): CA 41.543 41.543 44.350 -2.808 RESID 41 (G): H 9.527 9.527 8.779 0.748 RESID 42 (M): N 118.852 118.852 119.009 -0.157 RESID 42 (M): HA 4.664 4.664 5.127 -0.463 RESID 42 (M): C 170.893 170.893 173.397 -2.504 RESID 42 (M): CA 51.269 51.269 53.534 -2.265 RESID 42 (M): CB 33.077 33.077 36.683 -3.606 RESID 42 (M): H 7.365 7.365 7.902 -0.537 RESID 43 (E): N 128.010 128.010 124.505 3.505 RESID 43 (E): HA 4.660 4.660 5.293 -0.633 RESID 43 (E): C 172.450 172.450 174.341 -1.891 RESID 43 (E): CA 51.351 51.351 54.062 -2.711 RESID 43 (E): CB 30.098 30.098 34.304 -4.206 RESID 43 (E): H 9.209 9.209 8.995 0.214 RESID 44 (V): N 131.323 131.323 124.338 6.985 RESID 44 (V): HA 4.158 4.158 4.624 -0.466 RESID 44 (V): C 171.459 171.459 173.904 -2.445 RESID 44 (V): CA 58.082 58.082 59.835 -1.753 RESID 44 (V): CB 28.634 28.634 35.029 -6.395 RESID 44 (V): H 8.875 8.875 8.676 0.199 RESID 45 (S): N 120.580 120.580 118.877 1.703 RESID 45 (S): HA 4.765 4.765 4.494 0.271 RESID 45 (S): C 170.275 170.275 173.184 -2.909 RESID 45 (S): CA 53.422 53.422 56.848 -3.426 RESID 45 (S): CB 61.255 61.255 63.751 -2.496 RESID 45 (S): H 8.367 8.367 8.307 0.060 RESID 46 (Y): N 123.307 123.307 126.760 -3.453 RESID 46 (Y): HA 5.102 5.102 4.616 0.486 RESID 46 (Y): C 171.426 171.426 175.473 -4.047 RESID 46 (Y): CA 52.054 52.054 56.747 -4.693 RESID 46 (Y): CB 37.217 37.217 40.348 -3.131 RESID 46 (Y): H 8.334 8.334 8.767 -0.433 RESID 47 (T): N 118.464 118.464 119.504 -1.040 RESID 47 (T): HA 4.588 4.588 4.595 -0.007 RESID 47 (T): C 171.383 171.383 173.814 -2.431 RESID 47 (T): CA 57.858 57.858 61.759 -3.901 RESID 47 (T): CB 68.591 68.591 70.117 -1.526 RESID 47 (T): H 8.787 8.787 8.787 -0.000 RESID 48 (G): N 112.382 112.382 113.593 -1.211 RESID 48 (G): C 170.390 170.390 173.006 -2.616 RESID 48 (G): CA 42.053 42.053 44.111 -2.058 RESID 48 (G): H 7.539 7.539 8.532 -0.993 RESID 49 (T): N 106.661 106.661 108.996 -2.335 RESID 49 (T): HA 4.706 4.706 4.586 0.120 RESID 49 (T): C 172.345 172.345 175.875 -3.530 RESID 49 (T): CA 57.111 57.111 60.382 -3.271 RESID 49 (T): CB 69.501 69.501 71.678 -2.177 RESID 49 (T): H 7.897 7.897 7.983 -0.086 RESID 50 (T): N 118.387 118.387 114.468 3.919 RESID 50 (T): HA 3.909 3.909 4.063 -0.154 RESID 50 (T): C 172.491 172.491 175.070 -2.579 RESID 50 (T): CA 64.451 64.451 65.230 -0.779 RESID 50 (T): CB 66.225 66.225 68.999 -2.775 RESID 50 (T): H 8.739 8.739 8.581 0.158 RESID 51 (D): N 117.881 117.881 117.869 0.012 RESID 51 (D): HA 4.800 4.800 4.792 0.008 RESID 51 (D): C 172.713 172.713 176.455 -3.742 RESID 51 (D): CA 52.027 52.027 53.934 -1.907 RESID 51 (D): CB 38.434 38.434 42.607 -4.173 RESID 51 (D): H 8.562 8.562 7.528 1.034 RESID 52 (G): N 107.214 107.214 109.143 -1.929 RESID 52 (G): C 169.555 169.555 173.090 -3.535 RESID 52 (G): CA 42.765 42.765 45.470 -2.705 RESID 52 (G): H 7.486 7.486 7.819 -0.333 RESID 53 (Y): N 112.696 112.696 115.319 -2.623 RESID 53 (Y): HA 3.384 3.384 3.529 -0.145 RESID 53 (Y): C 168.920 168.920 173.005 -4.085 RESID 53 (Y): CA 51.826 51.826 55.400 -3.574 RESID 53 (Y): CB 38.843 38.843 40.808 -1.965 RESID 53 (Y): H 6.745 6.745 7.298 -0.553 RESID 54 (W): N 112.565 112.565 117.892 -5.327 RESID 54 (W): HA 5.176 5.176 5.775 -0.599 RESID 54 (W): C 170.886 170.886 174.589 -3.703 RESID 54 (W): CA 52.083 52.083 55.949 -3.866 RESID 54 (W): CB 29.623 29.623 33.101 -3.478 RESID 54 (W): H 6.210 6.210 8.163 -1.953 RESID 55 (G): N 108.401 108.401 107.192 1.209 RESID 55 (G): C 167.661 167.661 172.607 -4.946 RESID 55 (G): CA 43.201 43.201 45.877 -2.676 RESID 55 (G): H 8.512 8.512 9.162 -0.650 RESID 56 (T): N 113.411 113.411 115.424 -2.013 RESID 56 (T): HA 5.692 5.692 4.937 0.755 RESID 56 (T): C 170.091 170.091 172.669 -2.578 RESID 56 (T): CA 56.843 56.843 61.787 -4.944 RESID 56 (T): CB 68.755 68.755 71.405 -2.650 RESID 56 (T): H 9.346 9.346 8.687 0.659 RESID 57 (V): N 123.444 123.444 126.567 -3.123 RESID 57 (V): HA 5.286 5.286 4.755 0.531 RESID 57 (V): C 168.948 168.948 173.992 -5.044 RESID 57 (V): CA 55.687 55.687 60.925 -5.238 RESID 57 (V): CB 33.066 33.066 35.071 -2.005 RESID 57 (V): H 8.773 8.773 8.627 0.146 RESID 58 (Y): N 130.962 130.962 128.337 2.625 RESID 58 (Y): HA 4.399 4.399 4.367 0.032 RESID 58 (Y): C 171.811 171.811 173.380 -1.569 RESID 58 (Y): CA 50.946 50.946 55.543 -4.597 RESID 58 (Y): CB 34.494 34.494 41.184 -6.690 RESID 58 (Y): H 8.446 8.446 8.822 -0.376 RESID 59 (S): N 122.943 122.943 121.739 1.204 RESID 59 (S): HA 4.106 4.106 4.546 -0.440 RESID 59 (S): C 170.628 170.628 173.225 -2.597 RESID 59 (S): CA 55.201 55.201 57.015 -1.814 RESID 59 (S): CB 59.629 59.629 63.962 -4.333 RESID 59 (S): H 8.134 8.134 8.298 -0.164 RESID 60 (L): N 127.052 127.052 127.937 -0.885 RESID 60 (L): HA 3.962 3.962 4.554 -0.592 RESID 60 (L): C 174.212 174.212 175.923 -1.711 RESID 60 (L): CA 49.918 49.918 52.750 -2.832 RESID 60 (L): CB 39.095 39.095 41.876 -2.781 RESID 60 (L): H 7.663 7.663 8.354 -0.691 RESID 61 (P): HA 4.356 4.356 4.227 0.129 RESID 61 (P): C 173.235 173.235 176.222 -2.987 RESID 61 (P): CA 61.138 61.138 64.372 -3.234 RESID 61 (P): CB 29.071 29.071 32.184 -3.113 RESID 62 (D): N 115.716 115.716 117.223 -1.507 RESID 62 (D): HA 4.601 4.601 4.741 -0.140 RESID 62 (D): C 172.630 172.630 175.981 -3.351 RESID 62 (D): CA 50.488 50.488 53.894 -3.406 RESID 62 (D): CB 39.854 39.854 42.168 -2.314 RESID 62 (D): H 6.803 6.803 7.891 -1.088 RESID 63 (G): N 112.661 112.661 110.553 2.108 RESID 63 (G): C 170.109 170.109 173.105 -2.996 RESID 63 (G): CA 42.805 42.805 44.777 -1.972 RESID 63 (G): H 8.317 8.317 8.786 -0.469 RESID 64 (D): N 114.863 114.863 120.365 -5.502 RESID 64 (D): HA 5.097 5.097 5.100 -0.003 RESID 64 (D): C 174.212 174.212 176.308 -2.096 RESID 64 (D): CA 49.918 49.918 52.199 -2.281 RESID 64 (D): CB 36.885 36.885 40.776 -3.891 RESID 64 (D): H 7.648 7.648 8.398 -0.750 RESID 65 (W): N 130.890 130.890 124.156 6.734 RESID 65 (W): HA 5.181 5.181 4.856 0.325 RESID 65 (W): C 173.655 173.655 177.121 -3.466 RESID 65 (W): CA 51.834 51.834 55.582 -3.748 RESID 65 (W): CB 26.485 26.485 29.177 -2.692 RESID 65 (W): H 9.555 9.555 8.375 1.180 RESID 66 (S): N 113.932 113.932 117.616 -3.684 RESID 66 (S): HA 3.824 3.824 3.998 -0.174 RESID 66 (S): CA 59.471 59.471 60.404 -0.933 RESID 66 (S): CB 60.352 60.352 63.519 -3.167 RESID 66 (S): H 8.376 8.376 7.903 0.473 RESID 67 (K): C 172.533 172.533 175.569 -3.036 RESID 68 (W): N 121.153 121.153 119.361 1.792 RESID 68 (W): HA 4.920 4.920 4.572 0.348 RESID 68 (W): C 171.727 171.727 176.679 -4.952 RESID 68 (W): CA 53.278 53.278 57.485 -4.207 RESID 68 (W): CB 33.263 33.263 29.425 3.838 RESID 68 (W): H 7.864 7.864 7.588 0.276 RESID 69 (L): C 175.012 175.012 176.774 -1.762 RESID 69 (L): CA 53.408 53.408 54.755 -1.347 RESID 69 (L): CB 43.978 43.978 43.489 0.489 RESID 70 (K): N 117.211 117.211 116.492 0.719 RESID 70 (K): HA 4.200 4.200 4.602 -0.402 RESID 70 (K): C 169.739 169.739 174.838 -5.099 RESID 70 (K): CA 50.494 50.494 54.361 -3.866 RESID 70 (K): CB 34.661 34.661 36.496 -1.835 RESID 70 (K): H 8.154 8.154 8.122 0.032 RESID 71 (I): N 118.421 118.421 120.940 -2.519 RESID 71 (I): HA 5.020 5.020 4.445 0.575 RESID 71 (I): C 169.064 169.064 174.382 -5.318 RESID 71 (I): CA 55.070 55.070 60.324 -5.254 RESID 71 (I): CB 39.510 39.510 40.370 -0.860 RESID 71 (I): H 7.637 7.637 7.981 -0.344 RESID 72 (S): N 120.731 120.731 119.161 1.570 RESID 72 (S): HA 5.685 5.685 5.332 0.353 RESID 72 (S): C 170.043 170.043 173.099 -3.056 RESID 72 (S): CA 52.116 52.116 55.835 -3.719 RESID 72 (S): CB 63.663 63.663 64.921 -1.258 RESID 72 (S): H 9.067 9.067 8.843 0.224 RESID 73 (F): N 117.217 117.217 120.097 -2.880 RESID 73 (F): HA 5.145 5.145 5.686 -0.541 RESID 73 (F): C 170.129 170.129 173.031 -2.902 RESID 73 (F): CA 53.597 53.597 55.823 -2.226 RESID 73 (F): CB 38.407 38.407 41.038 -2.631 RESID 73 (F): H 7.912 7.912 7.880 0.032 RESID 74 (D): N 119.911 119.911 119.871 0.040 RESID 74 (D): HA 5.960 5.960 5.784 0.176 RESID 74 (D): C 173.482 173.482 174.866 -1.384 RESID 74 (D): CA 50.670 50.670 53.987 -3.317 RESID 74 (D): CB 41.225 41.225 45.383 -4.158 RESID 74 (D): H 8.827 8.827 8.925 -0.098 RESID 75 (I): N 121.069 121.069 122.164 -1.095 RESID 75 (I): HA 6.067 6.067 5.245 0.822 RESID 75 (I): C 171.095 171.095 172.937 -1.842 RESID 75 (I): CA 57.461 57.461 59.607 -2.146 RESID 75 (I): CB 41.564 41.564 42.824 -1.260 RESID 75 (I): H 9.550 9.550 9.168 0.382 RESID 76 (K): N 124.463 124.463 127.265 -2.802 RESID 76 (K): HA 4.633 4.633 4.693 -0.060 RESID 76 (K): C 172.004 172.004 174.367 -2.363 RESID 76 (K): CA 53.150 53.150 54.470 -1.320 RESID 76 (K): CB 32.389 32.389 35.829 -3.440 RESID 76 (K): H 8.274 8.274 8.690 -0.416 RESID 77 (S): N 119.033 119.033 121.052 -2.019 RESID 77 (S): HA 4.603 4.603 4.969 -0.366 RESID 77 (S): C 172.505 172.505 175.609 -3.104 RESID 77 (S): CA 54.728 54.728 57.631 -2.903 RESID 77 (S): CB 61.565 61.565 64.101 -2.536 RESID 77 (S): H 9.149 9.149 8.658 0.491 RESID 78 (V): N 119.790 119.790 122.682 -2.892 RESID 78 (V): HA 4.182 4.182 4.104 0.078 RESID 78 (V): C 172.726 172.726 176.076 -3.350 RESID 78 (V): CA 59.438 59.438 63.607 -4.169 RESID 78 (V): CB 29.979 29.979 31.916 -1.937 RESID 78 (V): H 7.955 7.955 8.746 -0.791 RESID 79 (D): N 119.326 119.326 119.127 0.199 RESID 79 (D): HA 4.548 4.548 4.649 -0.101 RESID 79 (D): C 174.036 174.036 177.390 -3.354 RESID 79 (D): CA 50.812 50.812 53.144 -2.332 RESID 79 (D): CB 38.852 38.852 40.496 -1.644 RESID 79 (D): H 8.067 8.067 7.679 0.388 RESID 80 (G): N 108.328 108.328 109.204 -0.876 RESID 80 (G): C 171.629 171.629 175.140 -3.511 RESID 80 (G): CA 42.838 42.838 45.686 -2.848 RESID 80 (G): H 8.210 8.210 7.491 0.719 RESID 81 (S): N 116.160 116.160 115.229 0.931 RESID 81 (S): HA 4.377 4.377 4.246 0.131 RESID 81 (S): C 171.425 171.425 173.487 -2.062 RESID 81 (S): CA 55.327 55.327 60.329 -5.002 RESID 81 (S): CB 61.781 61.781 64.029 -2.248 RESID 81 (S): H 8.026 8.026 8.048 -0.022 RESID 82 (A): N 128.179 128.179 122.766 5.413 RESID 82 (A): HA 4.808 4.808 4.568 0.240 RESID 82 (A): C 173.052 173.052 176.263 -3.211 RESID 82 (A): CA 48.797 48.797 51.318 -2.521 RESID 82 (A): CB 16.231 16.231 19.664 -3.433 RESID 82 (A): H 8.575 8.575 8.489 0.086 RESID 83 (N): N 119.957 119.957 117.877 2.080 RESID 83 (N): HA 4.863 4.863 4.636 0.227 RESID 83 (N): C 170.563 170.563 175.390 -4.827 RESID 83 (N): CA 50.517 50.517 53.866 -3.349 RESID 83 (N): CB 38.523 38.523 38.673 -0.150 RESID 83 (N): H 8.181 8.181 8.034 0.147 RESID 84 (E): N 127.466 127.466 123.152 4.314 RESID 84 (E): HA 4.505 4.505 4.483 0.022 RESID 84 (E): C 171.338 171.338 175.663 -4.325 RESID 84 (E): CA 54.564 54.564 56.877 -2.313 RESID 84 (E): CB 28.437 28.437 30.533 -2.096 RESID 84 (E): H 8.030 8.030 8.439 -0.409 RESID 85 (I): N 117.650 117.650 118.534 -0.884 RESID 85 (I): HA 4.441 4.441 4.551 -0.110 RESID 85 (I): C 171.646 171.646 173.678 -2.032 RESID 85 (I): CA 57.923 57.923 58.891 -0.967 RESID 85 (I): CB 40.072 40.072 41.759 -1.687 RESID 85 (I): H 8.785 8.785 8.606 0.179 RESID 86 (R): N 116.240 116.240 119.165 -2.925 RESID 86 (R): HA 5.223 5.223 5.205 0.018 RESID 86 (R): C 171.571 171.571 175.295 -3.724 RESID 86 (R): CA 52.830 52.830 53.974 -1.144 RESID 86 (R): CB 31.905 31.905 34.212 -2.307 RESID 86 (R): H 9.004 9.004 8.494 0.510 RESID 87 (F): N 123.240 123.240 120.619 2.621 RESID 87 (F): HA 5.283 5.283 5.711 -0.428 RESID 87 (F): C 170.766 170.766 175.029 -4.263 RESID 87 (F): CA 53.640 53.640 55.363 -1.723 RESID 87 (F): CB 39.828 39.828 41.929 -2.101 RESID 87 (F): H 9.078 9.078 8.973 0.105 RESID 88 (M): N 129.716 129.716 121.459 8.257 RESID 88 (M): HA 5.645 5.645 6.024 -0.379 RESID 88 (M): C 170.510 170.510 174.388 -3.878 RESID 88 (M): CA 50.807 50.807 54.188 -3.381 RESID 88 (M): CB 37.032 37.032 37.894 -0.862 RESID 88 (M): H 8.668 8.668 9.626 -0.958 RESID 89 (I): N 124.543 124.543 123.594 0.949 RESID 89 (I): HA 4.319 4.319 4.920 -0.601 RESID 89 (I): C 170.827 170.827 173.951 -3.124 RESID 89 (I): CA 57.785 57.785 60.215 -2.430 RESID 89 (I): CB 38.731 38.731 42.009 -3.278 RESID 89 (I): H 9.092 9.092 9.461 -0.369 RESID 90 (A): N 128.515 128.515 129.757 -1.242 RESID 90 (A): C 175.845 175.845 176.542 -0.697 RESID 90 (A): CA 46.613 46.613 49.714 -3.101 RESID 90 (A): CB 18.115 18.115 21.209 -3.094 RESID 90 (A): H 8.586 8.586 9.142 -0.556 RESID 91 (E): N 121.430 121.430 124.973 -3.543 RESID 91 (E): HA 4.498 4.498 4.806 -0.308 RESID 91 (E): C 173.922 173.922 177.149 -3.227 RESID 91 (E): CA 52.879 52.879 55.723 -2.844 RESID 91 (E): CB 29.600 29.600 32.072 -2.472 RESID 91 (E): H 8.567 8.567 8.824 -0.257 RESID 92 (K): N 117.547 117.547 120.381 -2.834 RESID 92 (K): HA 4.162 4.162 4.407 -0.245 RESID 92 (K): C 174.625 174.625 176.948 -2.323 RESID 92 (K): CA 54.194 54.194 55.059 -0.866 RESID 92 (K): CB 30.310 30.310 32.941 -2.631 RESID 92 (K): H 7.811 7.811 8.357 -0.546 RESID 93 (S): N 114.967 114.967 117.169 -2.202 RESID 93 (S): HA 3.991 3.991 4.556 -0.565 RESID 93 (S): C 174.908 174.908 176.031 -1.123 RESID 93 (S): CA 53.457 53.457 58.010 -4.553 RESID 93 (S): CB 61.280 61.280 63.634 -2.354 RESID 93 (S): H 8.003 8.003 8.781 -0.778 RESID 94 (I): N 121.963 121.963 122.651 -0.688 RESID 94 (I): HA 4.213 4.213 4.129 0.084 RESID 94 (I): C 173.932 173.932 176.413 -2.481 RESID 94 (I): CA 60.133 60.133 62.161 -2.028 RESID 94 (I): CB 35.695 35.695 37.958 -2.263 RESID 94 (I): H 9.066 9.066 8.997 0.069 RESID 95 (N): N 117.377 117.377 119.343 -1.966 RESID 95 (N): HA 4.888 4.888 4.799 0.089 RESID 95 (N): C 173.552 173.552 176.002 -2.450 RESID 95 (N): CA 48.970 48.970 53.156 -4.186 RESID 95 (N): CB 36.412 36.412 38.946 -2.534 RESID 95 (N): H 8.017 8.017 7.961 0.056 RESID 96 (G): N 106.661 106.661 108.994 -2.333 RESID 96 (G): C 170.491 170.491 173.629 -3.138 RESID 96 (G): CA 43.048 43.048 45.619 -2.571 RESID 96 (G): H 7.311 7.311 7.808 -0.497 RESID 97 (V): N 119.605 119.605 118.994 0.611 RESID 97 (V): HA 4.191 4.191 4.376 -0.185 RESID 97 (V): C 173.482 173.482 175.936 -2.454 RESID 97 (V): CA 58.932 58.932 61.308 -2.376 RESID 97 (V): CB 30.676 30.676 34.129 -3.453 RESID 97 (V): H 7.551 7.551 7.585 -0.034 RESID 98 (G): N 115.147 115.147 113.820 1.327 RESID 98 (G): C 169.827 169.827 173.190 -3.363 RESID 98 (G): CA 42.612 42.612 45.064 -2.452 RESID 98 (G): H 8.655 8.655 8.608 0.047 RESID 99 (D): N 119.229 119.229 121.723 -2.494 RESID 99 (D): HA 4.465 4.465 4.748 -0.283 RESID 99 (D): C 172.259 172.259 175.920 -3.661 RESID 99 (D): CA 50.287 50.287 53.534 -3.247 RESID 99 (D): CB 38.909 38.909 43.095 -4.186 RESID 99 (D): H 8.530 8.530 8.190 0.340 RESID 100 (G): N 109.038 109.038 107.014 2.024 RESID 100 (G): C 167.303 167.303 173.401 -6.098 RESID 100 (G): CA 39.866 39.866 44.458 -4.591 RESID 100 (G): H 8.065 8.065 8.567 -0.502 RESID 101 (E): N 120.180 120.180 120.051 0.129 RESID 101 (E): HA 3.977 3.977 3.984 -0.007 RESID 101 (E): C 173.370 173.370 175.262 -1.892 RESID 101 (E): CA 55.141 55.141 56.323 -1.182 RESID 101 (E): CB 30.889 30.889 30.506 0.383 RESID 101 (E): H 8.192 8.192 8.370 -0.178 RESID 102 (H): N 126.644 126.644 118.705 7.939 RESID 102 (H): HA 5.185 5.185 5.207 -0.022 RESID 102 (H): C 174.307 174.307 174.630 -0.323 RESID 102 (H): CA 52.679 52.679 54.350 -1.671 RESID 102 (H): CB 33.514 33.514 31.683 1.831 RESID 102 (H): H 9.908 9.908 8.179 1.729 RESID 103 (W): N 125.439 125.439 124.043 1.396 RESID 103 (W): HA 4.816 4.816 5.332 -0.516 RESID 103 (W): C 173.005 173.005 175.391 -2.386 RESID 103 (W): CA 54.621 54.621 56.395 -1.774 RESID 103 (W): CB 28.956 28.956 31.880 -2.924 RESID 103 (W): H 9.098 9.098 9.426 -0.328 RESID 104 (V): N 113.640 113.640 117.663 -4.023 RESID 104 (V): HA 5.936 5.936 5.594 0.342 RESID 104 (V): C 173.157 173.157 173.467 -0.310 RESID 104 (V): CA 57.046 57.046 59.350 -2.304 RESID 104 (V): CB 35.223 35.223 35.835 -0.612 RESID 104 (V): H 10.072 10.072 9.538 0.534 RESID 105 (Y): N 123.214 123.214 124.294 -1.080 RESID 105 (Y): HA 4.445 4.445 4.713 -0.268 RESID 105 (Y): C 171.718 171.718 173.420 -1.702 RESID 105 (Y): CA 56.486 56.486 56.761 -0.275 RESID 105 (Y): CB 40.749 40.749 42.108 -1.359 RESID 105 (Y): H 9.042 9.042 8.821 0.221 RESID 106 (S): N 123.621 123.621 121.630 1.991 RESID 106 (S): HA 5.034 5.034 5.323 -0.289 RESID 106 (S): C 170.101 170.101 173.096 -2.995 RESID 106 (S): CA 56.663 56.663 56.863 -0.200 RESID 106 (S): CB 60.890 60.890 65.012 -4.122 RESID 106 (S): H 7.675 7.675 8.099 -0.424 RESID 107 (I): N 119.859 119.859 118.915 0.944 RESID 107 (I): HA 4.559 4.559 4.415 0.144 RESID 107 (I): C 171.191 171.191 173.317 -2.126 RESID 107 (I): CA 56.820 56.820 59.364 -2.544 RESID 107 (I): CB 39.567 39.567 41.045 -1.478 RESID 107 (I): H 8.755 8.755 8.641 0.114 RESID 108 (T): N 118.462 118.462 112.975 5.487 RESID 108 (T): HA 4.803 4.803 4.691 0.112 RESID 108 (T): C 170.167 170.167 173.461 -3.294 RESID 108 (T): CA 56.354 56.354 58.701 -2.347 RESID 108 (T): CB 67.243 67.243 68.865 -1.622 RESID 108 (T): H 8.692 8.692 8.141 0.551 RESID 109 (P): HA 4.181 4.181 4.583 -0.402 RESID 109 (P): C 171.335 171.335 175.776 -4.441 RESID 109 (P): CA 59.664 59.664 62.417 -2.753 RESID 109 (P): CB 29.828 29.828 32.498 -2.670 RESID 110 (D): N 123.374 123.374 116.670 6.704 RESID 110 (D): HA 4.971 4.971 4.965 0.006 RESID 110 (D): C 174.045 174.045 176.478 -2.433 RESID 110 (D): CA 49.837 49.837 53.544 -3.707 RESID 110 (D): CB 40.210 40.210 44.646 -4.436 RESID 110 (D): H 8.965 8.965 8.250 0.715 RESID 111 (S): N 112.070 112.070 114.553 -2.483 RESID 111 (S): HA 4.173 4.173 4.466 -0.293 RESID 111 (S): C 171.582 171.582 173.868 -2.286 RESID 111 (S): CA 58.137 58.137 59.790 -1.653 RESID 111 (S): CB 60.860 60.860 63.799 -2.939 RESID 111 (S): H 8.226 8.226 8.480 -0.254 RESID 112 (S): N 116.702 116.702 114.661 2.041 RESID 112 (S): HA 4.682 4.682 4.513 0.169 RESID 112 (S): C 170.184 170.184 173.296 -3.112 RESID 112 (S): CA 53.779 53.779 56.874 -3.095 RESID 112 (S): CB 62.682 62.682 65.352 -2.670 RESID 112 (S): H 7.869 7.869 7.515 0.354 RESID 113 (W): N 120.476 120.476 122.183 -1.707 RESID 113 (W): HA 4.355 4.355 4.638 -0.283 RESID 113 (W): C 174.499 174.499 176.882 -2.383 RESID 113 (W): CA 56.619 56.619 57.690 -1.071 RESID 113 (W): CB 27.001 27.001 29.566 -2.565 RESID 113 (W): H 8.260 8.260 8.678 -0.418 RESID 114 (K): N 123.347 123.347 124.915 -1.568 RESID 114 (K): HA 4.682 4.682 4.749 -0.067 RESID 114 (K): C 172.549 172.549 175.831 -3.282 RESID 114 (K): CA 52.647 52.647 54.494 -1.847 RESID 114 (K): CB 33.929 33.929 35.139 -1.210 RESID 114 (K): H 8.603 8.603 9.059 -0.456 RESID 115 (T): N 120.692 120.692 119.659 1.033 RESID 115 (T): HA 5.022 5.022 4.844 0.178 RESID 115 (T): C 171.606 171.606 174.561 -2.955 RESID 115 (T): CA 59.400 59.400 62.504 -3.104 RESID 115 (T): CB 66.700 66.700 69.221 -2.521 RESID 115 (T): H 8.618 8.618 8.635 -0.017 RESID 116 (I): N 132.182 132.182 129.641 2.541 RESID 116 (I): HA 3.942 3.942 4.116 -0.174 RESID 116 (I): C 170.665 170.665 174.680 -4.015 RESID 116 (I): CA 56.163 56.163 58.758 -2.595 RESID 116 (I): CB 33.970 33.970 35.239 -1.269 RESID 116 (I): H 9.357 9.357 8.836 0.521 RESID 117 (E): N 124.224 124.224 125.066 -0.842 RESID 117 (E): HA 4.668 4.668 4.825 -0.157 RESID 117 (E): C 173.180 173.180 175.631 -2.451 RESID 117 (E): CA 51.479 51.479 55.337 -3.858 RESID 117 (E): CB 29.301 29.301 29.429 -0.128 RESID 117 (E): H 7.986 7.986 7.855 0.131 RESID 118 (I): N 125.305 125.305 124.708 0.597 RESID 118 (I): HA 4.207 4.207 4.517 -0.310 RESID 118 (I): C 171.539 171.539 173.582 -2.043 RESID 118 (I): CA 55.340 55.340 58.020 -2.680 RESID 118 (I): CB 37.096 37.096 41.370 -4.274 RESID 118 (I): H 9.208 9.208 8.334 0.874 RESID 119 (P): HA 4.185 4.185 4.664 -0.479 RESID 119 (P): C 176.546 176.546 176.025 0.521 RESID 119 (P): CA 59.165 59.165 62.456 -3.291 RESID 119 (P): CB 28.703 28.703 31.770 -3.067 RESID 120 (F): N 124.941 124.941 114.636 10.305 RESID 120 (F): HA 4.835 4.835 3.855 0.980 RESID 120 (F): C 175.393 175.393 177.239 -1.846 RESID 120 (F): CA 58.828 58.828 58.944 -0.116 RESID 120 (F): CB 34.994 34.994 35.839 -0.845 RESID 120 (F): H 8.057 8.057 7.624 0.433 RESID 121 (S): N 110.582 110.582 114.556 -3.974 RESID 121 (S): HA 4.428 4.428 4.305 0.123 RESID 121 (S): C 173.065 173.065 175.397 -2.332 RESID 121 (S): CA 57.242 57.242 60.559 -3.317 RESID 121 (S): CB 60.389 60.389 62.864 -2.475 RESID 121 (S): H 8.238 8.238 8.607 -0.369 RESID 122 (S): N 117.167 117.167 115.776 1.391 RESID 122 (S): HA 4.720 4.720 4.776 -0.056 RESID 122 (S): C 172.145 172.145 173.101 -0.956 RESID 122 (S): CA 57.380 57.380 57.997 -0.617 RESID 122 (S): CB 61.330 61.330 63.690 -2.360 RESID 122 (S): H 8.407 8.407 7.819 0.588 RESID 123 (F): N 119.784 119.784 122.392 -2.608 RESID 123 (F): HA 4.438 4.438 5.099 -0.661 RESID 123 (F): C 173.487 173.487 176.721 -3.234 RESID 123 (F): CA 58.515 58.515 59.320 -0.805 RESID 123 (F): CB 38.214 38.214 39.866 -1.652 RESID 123 (F): H 7.663 7.663 7.799 -0.136 RESID 124 (R): N 120.152 120.152 122.535 -2.383 RESID 124 (R): HA 5.152 5.152 5.102 0.050 RESID 124 (R): C 172.303 172.303 175.009 -2.706 RESID 124 (R): CA 50.922 50.922 54.949 -4.027 RESID 124 (R): CB 30.461 30.461 33.799 -3.338 RESID 124 (R): H 9.095 9.095 9.234 -0.139 RESID 125 (R): N 126.671 126.671 121.302 5.369 RESID 125 (R): HA 2.688 2.688 4.681 -1.993 RESID 125 (R): C 174.177 174.177 176.113 -1.936 RESID 125 (R): CA 54.626 54.626 55.093 -0.467 RESID 125 (R): CB 27.081 27.081 30.960 -3.880 RESID 125 (R): H 8.485 8.485 8.412 0.073 RESID 126 (R): N 126.533 126.533 122.029 4.504 RESID 126 (R): HA 3.742 3.742 4.248 -0.506 RESID 126 (R): C 173.837 173.837 176.185 -2.348 RESID 126 (R): CA 55.420 55.420 55.700 -0.280 RESID 126 (R): CB 29.413 29.413 30.469 -1.056 RESID 126 (R): H 7.756 7.756 7.915 -0.159 RESID 127 (L): N 124.291 124.291 120.956 3.335 RESID 127 (L): HA 4.411 4.411 4.463 -0.052 RESID 127 (L): C 175.632 175.632 177.663 -2.031 RESID 127 (L): CA 52.824 52.824 55.928 -3.104 RESID 127 (L): CB 40.994 40.994 42.209 -1.215 RESID 127 (L): H 8.746 8.746 8.392 0.354 RESID 128 (D): N 116.139 116.139 117.750 -1.611 RESID 128 (D): HA 4.346 4.346 4.545 -0.199 RESID 128 (D): C 172.299 172.299 175.623 -3.324 RESID 128 (D): CA 52.295 52.295 54.410 -2.115 RESID 128 (D): CB 36.198 36.198 41.243 -5.045 RESID 128 (D): H 8.923 8.923 8.007 0.916 RESID 129 (Y): N 119.358 119.358 121.357 -1.999 RESID 129 (Y): HA 4.158 4.158 4.711 -0.553 RESID 129 (Y): C 169.718 169.718 173.492 -3.774 RESID 129 (Y): CA 56.097 56.097 55.795 0.302 RESID 129 (Y): CB 38.202 38.202 37.746 0.456 RESID 129 (Y): H 6.808 6.808 7.791 -0.983 RESID 130 (Q): N 121.192 121.192 123.352 -2.160 RESID 130 (Q): HA 3.665 3.665 3.810 -0.145 RESID 130 (Q): C 170.005 170.005 173.241 -3.236 RESID 130 (Q): CA 49.525 49.525 52.697 -3.172 RESID 130 (Q): CB 29.471 29.471 29.006 0.465 RESID 130 (Q): H 6.138 6.138 7.807 -1.669 RESID 132 (P): HA 4.202 4.202 4.266 -0.064 RESID 132 (P): C 175.618 175.618 177.343 -1.725 RESID 132 (P): CA 61.875 61.875 64.191 -2.316 RESID 132 (P): CB 28.813 28.813 32.155 -3.342 RESID 133 (G): N 104.622 104.622 106.324 -1.702 RESID 133 (G): C 170.992 170.992 173.799 -2.807 RESID 133 (G): CA 42.218 42.218 44.664 -2.446 RESID 133 (G): H 8.204 8.204 8.504 -0.300 RESID 134 (Q): N 116.451 116.451 119.842 -3.391 RESID 134 (Q): HA 4.167 4.167 4.325 -0.158 RESID 134 (Q): C 172.738 172.738 176.095 -3.357 RESID 134 (Q): CA 53.658 53.658 54.868 -1.210 RESID 134 (Q): CB 24.577 24.577 28.282 -3.705 RESID 134 (Q): H 7.066 7.066 7.413 -0.347 RESID 135 (D): N 118.307 118.307 121.321 -3.014 RESID 135 (D): HA 4.153 4.153 4.576 -0.423 RESID 135 (D): C 174.168 174.168 176.337 -2.169 RESID 135 (D): CA 51.528 51.528 53.754 -2.226 RESID 135 (D): CB 36.519 36.519 40.883 -4.364 RESID 135 (D): H 8.722 8.722 8.766 -0.044 RESID 136 (M): N 114.437 114.437 114.586 -0.149 RESID 136 (M): HA 3.852 3.852 4.064 -0.212 RESID 136 (M): C 174.110 174.110 176.644 -2.534 RESID 136 (M): CA 54.294 54.294 57.248 -2.954 RESID 136 (M): CB 29.105 29.105 30.719 -1.614 RESID 136 (M): H 7.380 7.380 7.982 -0.602 RESID 137 (S): N 118.197 118.197 114.843 3.354 RESID 137 (S): HA 4.183 4.183 4.397 -0.214 RESID 137 (S): C 174.679 174.679 176.166 -1.487 RESID 137 (S): CA 57.691 57.691 60.172 -2.482 RESID 137 (S): CB 62.156 62.156 63.876 -1.720 RESID 137 (S): H 9.002 9.002 8.060 0.942 RESID 138 (G): N 114.627 114.627 111.698 2.929 RESID 138 (G): C 170.740 170.740 173.921 -3.181 RESID 138 (G): CA 44.014 44.014 45.684 -1.670 RESID 138 (G): H 10.464 10.464 8.885 1.579 RESID 139 (T): N 112.487 112.487 115.820 -3.333 RESID 139 (T): HA 4.316 4.316 4.713 -0.397 RESID 139 (T): C 167.706 167.706 173.334 -5.628 RESID 139 (T): CA 56.872 56.872 61.210 -4.338 RESID 139 (T): CB 68.681 68.681 71.558 -2.877 RESID 139 (T): H 8.316 8.316 7.933 0.383 RESID 140 (L): N 129.766 129.766 126.830 2.936 RESID 140 (L): HA 3.541 3.541 4.093 -0.552 RESID 140 (L): C 171.936 171.936 175.562 -3.626 RESID 140 (L): CA 50.995 50.995 53.506 -2.511 RESID 140 (L): CB 35.512 35.512 41.572 -6.060 RESID 140 (L): H 7.781 7.781 8.042 -0.261 RESID 141 (D): N 132.063 132.063 129.701 2.362 RESID 141 (D): HA 4.484 4.484 4.724 -0.240 RESID 141 (D): C 171.901 171.901 175.143 -3.242 RESID 141 (D): CA 51.431 51.431 53.263 -1.832 RESID 141 (D): CB 38.219 38.219 41.405 -3.186 RESID 141 (D): H 8.954 8.954 8.971 -0.017 RESID 142 (L): N 122.475 122.475 123.494 -1.019 RESID 142 (L): HA 3.540 3.540 3.804 -0.264 RESID 142 (L): C 172.708 172.708 176.128 -3.420 RESID 142 (L): CA 53.629 53.629 54.000 -0.371 RESID 142 (L): CB 39.628 39.628 39.370 0.258 RESID 142 (L): H 7.702 7.702 8.486 -0.784 RESID 143 (D): N 112.399 112.399 114.408 -2.009 RESID 143 (D): HA 4.718 4.718 4.718 0.000 RESID 143 (D): C 173.424 173.424 176.302 -2.878 RESID 143 (D): CA 50.882 50.882 53.483 -2.601 RESID 143 (D): CB 37.017 37.017 41.988 -4.971 RESID 143 (D): H 8.253 8.253 7.233 1.020 RESID 144 (N): N 120.693 120.693 118.596 2.097 RESID 144 (N): HA 4.881 4.881 4.863 0.018 RESID 144 (N): C 171.019 171.019 173.628 -2.609 RESID 144 (N): CA 49.153 49.153 52.804 -3.651 RESID 144 (N): CB 37.920 37.920 39.632 -1.712 RESID 144 (N): H 7.681 7.681 7.811 -0.130 RESID 145 (I): N 122.946 122.946 121.486 1.460 RESID 145 (I): HA 3.597 3.597 4.424 -0.827 RESID 145 (I): C 172.200 172.200 175.033 -2.833 RESID 145 (I): CA 57.637 57.637 59.195 -1.558 RESID 145 (I): CB 32.982 32.982 37.763 -4.781 RESID 145 (I): H 8.703 8.703 8.178 0.525 RESID 146 (D): N 125.274 125.274 126.044 -0.770 RESID 146 (D): HA 4.431 4.431 4.658 -0.227 RESID 146 (D): C 172.775 172.775 176.058 -3.283 RESID 146 (D): CA 53.026 53.026 55.418 -2.392 RESID 146 (D): CB 43.625 43.625 43.700 -0.075 RESID 146 (D): H 9.194 9.194 9.062 0.132 RESID 147 (S): N 108.415 108.415 112.593 -4.178 RESID 147 (S): HA 4.851 4.851 4.965 -0.114 RESID 147 (S): C 169.692 169.692 172.396 -2.704 RESID 147 (S): CA 54.325 54.325 58.066 -3.741 RESID 147 (S): CB 62.346 62.346 66.824 -4.478 RESID 147 (S): H 7.765 7.765 7.610 0.155 RESID 148 (I): N 109.704 109.704 116.215 -6.511 RESID 148 (I): HA 5.463 5.463 5.187 0.276 RESID 148 (I): C 171.705 171.705 173.985 -2.280 RESID 148 (I): CA 56.312 56.312 59.527 -3.215 RESID 148 (I): CB 38.556 38.556 41.264 -2.708 RESID 148 (I): H 7.831 7.831 8.824 -0.993 RESID 149 (H): N 118.204 118.204 121.940 -3.736 RESID 149 (H): HA 6.324 6.324 5.580 0.744 RESID 149 (H): C 174.039 174.039 174.494 -0.455 RESID 149 (H): CA 51.670 51.670 54.213 -2.543 RESID 149 (H): CB 33.792 33.792 34.069 -0.277 RESID 149 (H): H 9.155 9.155 9.272 -0.117 RESID 150 (F): N 116.683 116.683 122.152 -5.469 RESID 150 (F): HA 5.295 5.295 5.300 -0.005 RESID 150 (F): C 172.559 172.559 175.079 -2.520 RESID 150 (F): CA 56.294 56.294 56.617 -0.323 RESID 150 (F): CB 39.053 39.053 40.826 -1.773 RESID 150 (F): H 8.623 8.623 9.190 -0.567 RESID 151 (M): N 119.683 119.683 118.685 0.998 RESID 151 (M): HA 4.459 4.459 5.336 -0.877 RESID 151 (M): C 170.023 170.023 174.909 -4.886 RESID 151 (M): CA 51.942 51.942 54.217 -2.275 RESID 151 (M): CB 34.707 34.707 38.343 -3.636 RESID 151 (M): H 9.610 9.610 9.415 0.195 RESID 152 (Y): N 116.891 116.891 119.164 -2.273 RESID 152 (Y): HA 3.877 3.877 3.039 0.838 RESID 152 (Y): C 171.384 171.384 173.761 -2.377 RESID 152 (Y): CA 55.106 55.106 57.327 -2.221 RESID 152 (Y): CB 36.669 36.669 37.444 -0.775 RESID 152 (Y): H 6.114 6.114 8.674 -2.560 RESID 153 (A): N 121.133 121.133 124.065 -2.932 RESID 153 (A): HA 3.950 3.950 4.009 -0.059 RESID 153 (A): C 173.685 173.685 174.936 -1.251 RESID 153 (A): CA 48.918 48.918 52.017 -3.099 RESID 153 (A): CB 19.782 19.782 19.333 0.449 RESID 153 (A): H 9.909 9.909 8.230 1.679 RESID 154 (N): N 114.548 114.548 115.481 -0.933 RESID 154 (N): HA 4.997 4.997 4.750 0.247 RESID 154 (N): C 173.122 173.122 174.563 -1.441 RESID 154 (N): CA 49.762 49.762 52.286 -2.524 RESID 154 (N): CB 36.515 36.515 40.982 -4.467 RESID 154 (N): H 7.961 7.961 7.824 0.137 RESID 155 (N): N 116.529 116.529 116.618 -0.089 RESID 155 (N): HA 4.729 4.729 5.054 -0.325 RESID 155 (N): C 172.429 172.429 174.744 -2.315 RESID 155 (N): CA 50.297 50.297 53.254 -2.957 RESID 155 (N): CB 35.044 35.044 39.004 -3.960 RESID 155 (N): H 8.504 8.504 8.709 -0.205 RESID 156 (K): N 119.037 119.037 119.411 -0.374 RESID 156 (K): HA 4.542 4.542 4.827 -0.285 RESID 156 (K): C 173.806 173.806 175.455 -1.649 RESID 156 (K): CA 53.672 53.672 54.194 -0.522 RESID 156 (K): CB 30.240 30.240 35.188 -4.948 RESID 156 (K): H 8.163 8.163 8.484 -0.321 RESID 157 (S): N 115.687 115.687 114.248 1.439 RESID 157 (S): HA 4.846 4.846 4.811 0.035 RESID 157 (S): C 169.662 169.662 174.323 -4.661 RESID 157 (S): CA 55.522 55.522 58.188 -2.666 RESID 157 (S): CB 62.860 62.860 64.458 -1.598 RESID 157 (S): H 8.170 8.170 8.414 -0.244 RESID 158 (G): N 108.011 108.011 108.962 -0.951 RESID 158 (G): C 168.077 168.077 171.759 -3.682 RESID 158 (G): CA 43.379 43.379 45.460 -2.081 RESID 158 (G): H 6.737 6.737 8.586 -1.849 RESID 159 (K): N 116.527 116.527 123.838 -7.311 RESID 159 (K): HA 5.322 5.322 5.268 0.054 RESID 159 (K): C 172.738 172.738 175.246 -2.508 RESID 159 (K): CA 52.823 52.823 54.767 -1.944 RESID 159 (K): CB 34.410 34.410 35.165 -0.755 RESID 159 (K): H 7.692 7.692 8.534 -0.842 RESID 160 (F): N 121.737 121.737 120.487 1.250 RESID 160 (F): HA 5.307 5.307 5.304 0.003 RESID 160 (F): C 167.848 167.848 172.540 -4.692 RESID 160 (F): CA 53.005 53.005 55.760 -2.755 RESID 160 (F): CB 38.936 38.936 42.320 -3.384 RESID 160 (F): H 8.645 8.645 8.563 0.082 RESID 161 (V): N 119.613 119.613 114.465 5.148 RESID 161 (V): HA 5.163 5.163 5.278 -0.115 RESID 161 (V): C 170.425 170.425 174.015 -3.590 RESID 161 (V): CA 56.417 56.417 59.592 -3.175 RESID 161 (V): CB 31.741 31.741 34.455 -2.713 RESID 161 (V): H 9.139 9.139 9.013 0.126 RESID 162 (V): N 121.100 121.100 121.609 -0.509 RESID 162 (V): HA 5.772 5.772 5.390 0.382 RESID 162 (V): C 170.672 170.672 173.737 -3.065 RESID 162 (V): CA 55.473 55.473 59.879 -4.406 RESID 162 (V): CB 33.586 33.586 36.223 -2.637 RESID 162 (V): H 8.260 8.260 8.763 -0.503 RESID 163 (D): N 119.011 119.011 124.088 -5.077 RESID 163 (D): HA 5.400 5.400 5.217 0.183 RESID 163 (D): C 172.263 172.263 175.005 -2.742 RESID 163 (D): CA 49.125 49.125 52.660 -3.535 RESID 163 (D): CB 42.234 42.234 44.591 -2.357 RESID 163 (D): H 9.062 9.062 9.205 -0.143 RESID 164 (N): N 117.226 117.226 115.689 1.537 RESID 164 (N): HA 4.477 4.477 4.637 -0.160 RESID 164 (N): C 170.700 170.700 174.847 -4.147 RESID 164 (N): CA 52.415 52.415 54.727 -2.312 RESID 164 (N): CB 35.103 35.103 36.815 -1.712 RESID 164 (N): H 9.715 9.715 9.081 0.634 RESID 165 (I): N 118.386 118.386 120.793 -2.407 RESID 165 (I): HA 5.254 5.254 4.505 0.749 RESID 165 (I): C 173.072 173.072 175.356 -2.284 RESID 165 (I): CA 58.897 58.897 62.316 -3.419 RESID 165 (I): CB 34.943 34.943 37.475 -2.532 RESID 165 (I): H 8.526 8.526 8.227 0.299 RESID 166 (K): N 127.554 127.554 125.506 2.048 RESID 166 (K): HA 4.978 4.978 4.976 0.002 RESID 166 (K): C 170.066 170.066 174.165 -4.099 RESID 166 (K): CA 52.194 52.194 54.204 -2.010 RESID 166 (K): CB 34.833 34.833 36.813 -1.980 RESID 166 (K): H 9.791 9.791 9.197 0.594 RESID 167 (L): N 120.406 120.406 119.870 0.536 RESID 167 (L): HA 4.620 4.620 5.096 -0.476 RESID 167 (L): C 173.552 173.552 175.548 -1.996 RESID 167 (L): CA 50.392 50.392 53.175 -2.783 RESID 167 (L): CB 40.368 40.368 44.723 -4.355 RESID 167 (L): H 8.376 8.376 8.511 -0.135 RESID 168 (I): N 116.200 116.200 115.256 0.944 RESID 168 (I): HA 4.806 4.806 5.121 -0.315 RESID 168 (I): C 173.581 173.581 175.714 -2.133 RESID 168 (I): CA 57.129 57.129 58.329 -1.200 RESID 168 (I): CB 38.594 38.594 42.093 -3.499 RESID 168 (I): H 8.332 8.332 8.852 -0.520 RESID 169 (G): N 113.856 113.856 109.943 3.913 RESID 169 (G): C 169.165 169.165 174.016 -4.851 RESID 169 (G): CA 42.752 42.752 44.353 -1.601 RESID 169 (G): H 8.731 8.731 8.609 0.122 RESID 170 (A): N 123.523 123.523 121.915 1.608 RESID 170 (A): HA 4.104 4.104 4.256 -0.152 RESID 170 (A): C 175.017 175.017 176.639 -1.622 RESID 170 (A): CA 49.114 49.114 52.734 -3.620 RESID 170 (A): CB 16.804 16.804 19.312 -2.508 RESID 170 (A): H 8.240 8.240 8.476 -0.236 RESID 171 (L): N 122.226 122.226 124.509 -2.283 RESID 171 (L): HA 4.182 4.182 4.500 -0.318 RESID 171 (L): C 174.354 174.354 176.071 -1.717 RESID 171 (L): CA 52.417 52.417 54.963 -2.546 RESID 171 (L): CB 39.826 39.826 43.531 -3.705 RESID 171 (L): H 8.044 8.044 8.387 -0.343 N HA C CA CB H RESID 5 (V): -0.014 -0.023 -3.092 -2.630 -2.563 0.005 RESID 6 (G): -2.278 ----- -2.331 -2.180 ----- -0.003 RESID 7 (E): -8.782 0.263 -2.410 -2.797 -2.212 -0.036 RESID 8 (K): -4.312 -0.315 -2.848 -2.534 -2.153 -0.512 RESID 9 (M): 2.388 -0.051 -2.370 -2.800 -4.786 0.155 RESID 10 (L): 5.214 -0.097 -1.351 -1.789 -3.391 0.882 RESID 11 (D): -1.854 -0.244 -3.943 -0.723 -2.268 -0.034 RESID 12 (D): -1.320 -0.144 -2.020 -4.248 -3.096 -0.723 RESID 13 (F): 2.070 -0.261 -4.282 -0.698 -4.823 1.099 RESID 14 (E): -5.870 0.216 -2.551 -4.657 -3.215 -0.648 RESID 15 (G): 2.446 ----- -1.398 -3.568 ----- 0.129 RESID 16 (V): 1.718 -0.148 -3.414 -3.262 -2.993 -0.001 RESID 17 (L): -3.640 0.102 -2.271 -3.255 -4.149 -0.003 RESID 18 (N): 4.508 0.023 -2.293 -1.750 -2.409 0.685 RESID 19 (W): 0.025 -0.405 -1.812 -1.480 -5.092 -1.098 RESID 20 (G): 3.293 ----- -2.644 -3.702 ----- 0.483 RESID 21 (S): -9.110 0.547 -3.686 -2.651 -0.918 0.197 RESID 22 (Y): -2.175 0.047 -2.963 -3.291 -2.804 -0.245 RESID 23 (S): -6.285 -0.574 -3.221 -1.758 -5.005 -0.109 RESID 24 (G): -3.970 ----- -3.329 -2.263 ----- -0.450 RESID 25 (E): -2.172 0.012 -3.400 -3.699 -3.442 -0.052 RESID 26 (G): 4.636 ----- -2.254 -1.625 ----- 0.287 RESID 27 (A): -1.433 0.062 -1.945 -2.755 -3.256 -0.664 RESID 28 (K): -4.529 -0.312 -3.441 -3.040 -2.584 -0.381 RESID 29 (V): -4.836 0.322 -5.042 -2.549 -3.848 0.297 RESID 30 (S): -0.888 0.127 -2.467 -3.898 -2.639 0.517 RESID 31 (T): -8.793 0.167 -1.969 -4.582 -1.751 0.004 RESID 32 (K): -4.136 -0.114 -2.897 -1.989 -0.211 -0.590 RESID 33 (I): 2.007 0.208 -2.888 -3.763 -4.214 0.113 RESID 34 (V): 0.329 0.111 -1.886 -2.712 -0.622 -0.342 RESID 35 (S): -1.149 -0.099 -3.163 -0.890 -3.021 -0.349 RESID 36 (G): -0.677 ----- -3.212 -4.013 ----- 0.384 RESID 37 (K): 9.860 -0.656 -1.269 -1.403 -3.407 0.505 RESID 38 (T): -2.974 -0.230 -3.008 -4.018 -2.163 -0.699 RESID 39 (G): ----- ----- -2.013 -2.513 ----- ----- RESID 40 (N): 6.940 0.223 -1.321 -2.656 -2.678 2.507 RESID 41 (G): 4.566 ----- -5.525 -2.808 ----- 0.748 RESID 42 (M): -0.157 -0.463 -2.504 -2.265 -3.606 -0.537 RESID 43 (E): 3.505 -0.633 -1.891 -2.711 -4.206 0.214 RESID 44 (V): 6.985 -0.466 -2.445 -1.753 -6.395 0.199 RESID 45 (S): 1.703 0.271 -2.909 -3.426 -2.496 0.060 RESID 46 (Y): -3.453 0.486 -4.047 -4.693 -3.131 -0.433 RESID 47 (T): -1.040 -0.007 -2.431 -3.901 -1.526 -0.000 RESID 48 (G): -1.211 ----- -2.616 -2.058 ----- -0.993 RESID 49 (T): -2.335 0.120 -3.530 -3.271 -2.177 -0.086 RESID 50 (T): 3.919 -0.154 -2.579 -0.779 -2.775 0.158 RESID 51 (D): 0.012 0.008 -3.742 -1.907 -4.173 1.034 RESID 52 (G): -1.929 ----- -3.535 -2.705 ----- -0.333 RESID 53 (Y): -2.623 -0.145 -4.085 -3.574 -1.965 -0.553 RESID 54 (W): -5.327 -0.599 -3.703 -3.866 -3.478 -1.953 RESID 55 (G): 1.209 ----- -4.946 -2.676 ----- -0.650 RESID 56 (T): -2.013 0.755 -2.578 -4.944 -2.650 0.659 RESID 57 (V): -3.123 0.531 -5.044 -5.238 -2.005 0.146 RESID 58 (Y): 2.625 0.032 -1.569 -4.597 -6.690 -0.376 RESID 59 (S): 1.204 -0.440 -2.597 -1.814 -4.333 -0.164 RESID 60 (L): -0.885 -0.592 -1.711 -2.832 -2.781 -0.691 RESID 61 (P): ----- 0.129 -2.987 -3.234 -3.113 ----- RESID 62 (D): -1.507 -0.140 -3.351 -3.406 -2.314 -1.088 RESID 63 (G): 2.108 ----- -2.996 -1.972 ----- -0.469 RESID 64 (D): -5.502 -0.003 -2.096 -2.281 -3.891 -0.750 RESID 65 (W): 6.734 0.325 -3.466 -3.748 -2.692 1.180 RESID 66 (S): -3.684 -0.174 ----- -0.933 -3.167 0.473 RESID 67 (K): ----- ----- -3.036 ----- ----- ----- RESID 68 (W): 1.792 0.348 -4.952 -4.207 3.838 0.276 RESID 69 (L): ----- ----- -1.762 -1.347 0.489 ----- RESID 70 (K): 0.719 -0.402 -5.099 -3.866 -1.835 0.032 RESID 71 (I): -2.519 0.575 -5.318 -5.254 -0.860 -0.344 RESID 72 (S): 1.570 0.353 -3.056 -3.719 -1.258 0.224 RESID 73 (F): -2.880 -0.541 -2.902 -2.226 -2.631 0.032 RESID 74 (D): 0.040 0.176 -1.384 -3.317 -4.158 -0.098 RESID 75 (I): -1.095 0.822 -1.842 -2.146 -1.260 0.382 RESID 76 (K): -2.802 -0.060 -2.363 -1.320 -3.440 -0.416 RESID 77 (S): -2.019 -0.366 -3.104 -2.903 -2.536 0.491 RESID 78 (V): -2.892 0.078 -3.350 -4.169 -1.937 -0.791 RESID 79 (D): 0.199 -0.101 -3.354 -2.332 -1.644 0.388 RESID 80 (G): -0.876 ----- -3.511 -2.848 ----- 0.719 RESID 81 (S): 0.931 0.131 -2.062 -5.002 -2.248 -0.022 RESID 82 (A): 5.413 0.240 -3.211 -2.521 -3.433 0.086 RESID 83 (N): 2.080 0.227 -4.827 -3.349 -0.150 0.147 RESID 84 (E): 4.314 0.022 -4.325 -2.313 -2.096 -0.409 RESID 85 (I): -0.884 -0.110 -2.032 -0.967 -1.687 0.179 RESID 86 (R): -2.925 0.018 -3.724 -1.144 -2.307 0.510 RESID 87 (F): 2.621 -0.428 -4.263 -1.723 -2.101 0.105 RESID 88 (M): 8.257 -0.379 -3.878 -3.381 -0.862 -0.958 RESID 89 (I): 0.949 -0.601 -3.124 -2.430 -3.278 -0.369 RESID 90 (A): -1.242 ----- -0.697 -3.101 -3.094 -0.556 RESID 91 (E): -3.543 -0.308 -3.227 -2.844 -2.472 -0.257 RESID 92 (K): -2.834 -0.245 -2.323 -0.866 -2.631 -0.546 RESID 93 (S): -2.202 -0.565 -1.123 -4.553 -2.354 -0.778 RESID 94 (I): -0.688 0.084 -2.481 -2.028 -2.263 0.069 RESID 95 (N): -1.966 0.089 -2.450 -4.186 -2.534 0.056 RESID 96 (G): -2.333 ----- -3.138 -2.571 ----- -0.497 RESID 97 (V): 0.611 -0.185 -2.454 -2.376 -3.453 -0.034 RESID 98 (G): 1.327 ----- -3.363 -2.452 ----- 0.047 RESID 99 (D): -2.494 -0.283 -3.661 -3.247 -4.186 0.340 RESID 100 (G): 2.024 ----- -6.098 -4.591 ----- -0.502 RESID 101 (E): 0.129 -0.007 -1.892 -1.182 0.383 -0.178 RESID 102 (H): 7.939 -0.022 -0.323 -1.671 1.831 1.729 RESID 103 (W): 1.396 -0.516 -2.386 -1.774 -2.924 -0.328 RESID 104 (V): -4.023 0.342 -0.310 -2.304 -0.612 0.534 RESID 105 (Y): -1.080 -0.268 -1.702 -0.275 -1.359 0.221 RESID 106 (S): 1.991 -0.289 -2.995 -0.200 -4.122 -0.424 RESID 107 (I): 0.944 0.144 -2.126 -2.544 -1.478 0.114 RESID 108 (T): 5.487 0.112 -3.294 -2.347 -1.622 0.551 RESID 109 (P): ----- -0.402 -4.441 -2.753 -2.670 ----- RESID 110 (D): 6.704 0.006 -2.433 -3.707 -4.436 0.715 RESID 111 (S): -2.483 -0.293 -2.286 -1.653 -2.939 -0.254 RESID 112 (S): 2.041 0.169 -3.112 -3.095 -2.670 0.354 RESID 113 (W): -1.707 -0.283 -2.383 -1.071 -2.565 -0.418 RESID 114 (K): -1.568 -0.067 -3.282 -1.847 -1.210 -0.456 RESID 115 (T): 1.033 0.178 -2.955 -3.104 -2.521 -0.017 RESID 116 (I): 2.541 -0.174 -4.015 -2.595 -1.269 0.521 RESID 117 (E): -0.842 -0.157 -2.451 -3.858 -0.128 0.131 RESID 118 (I): 0.597 -0.310 -2.043 -2.680 -4.274 0.874 RESID 119 (P): ----- -0.479 0.521 -3.291 -3.067 ----- RESID 120 (F): 10.305 0.980 -1.846 -0.116 -0.845 0.433 RESID 121 (S): -3.974 0.123 -2.332 -3.317 -2.475 -0.369 RESID 122 (S): 1.391 -0.056 -0.956 -0.617 -2.360 0.588 RESID 123 (F): -2.608 -0.661 -3.234 -0.805 -1.652 -0.136 RESID 124 (R): -2.383 0.050 -2.706 -4.027 -3.338 -0.139 RESID 125 (R): 5.369 -1.993 -1.936 -0.467 -3.880 0.073 RESID 126 (R): 4.504 -0.506 -2.348 -0.280 -1.056 -0.159 RESID 127 (L): 3.335 -0.052 -2.031 -3.104 -1.215 0.354 RESID 128 (D): -1.611 -0.199 -3.324 -2.115 -5.045 0.916 RESID 129 (Y): -1.999 -0.553 -3.774 0.302 0.456 -0.983 RESID 130 (Q): -2.160 -0.145 -3.236 -3.172 0.465 -1.669 RESID 132 (P): ----- -0.064 -1.725 -2.316 -3.342 ----- RESID 133 (G): -1.702 ----- -2.807 -2.446 ----- -0.300 RESID 134 (Q): -3.391 -0.158 -3.357 -1.210 -3.705 -0.347 RESID 135 (D): -3.014 -0.423 -2.169 -2.226 -4.364 -0.044 RESID 136 (M): -0.149 -0.212 -2.534 -2.954 -1.614 -0.602 RESID 137 (S): 3.354 -0.214 -1.487 -2.482 -1.720 0.942 RESID 138 (G): 2.929 ----- -3.181 -1.670 ----- 1.579 RESID 139 (T): -3.333 -0.397 -5.628 -4.338 -2.877 0.383 RESID 140 (L): 2.936 -0.552 -3.626 -2.511 -6.060 -0.261 RESID 141 (D): 2.362 -0.240 -3.242 -1.832 -3.186 -0.017 RESID 142 (L): -1.019 -0.264 -3.420 -0.371 0.258 -0.784 RESID 143 (D): -2.009 0.000 -2.878 -2.601 -4.971 1.020 RESID 144 (N): 2.097 0.018 -2.609 -3.651 -1.712 -0.130 RESID 145 (I): 1.460 -0.827 -2.833 -1.558 -4.781 0.525 RESID 146 (D): -0.770 -0.227 -3.283 -2.392 -0.075 0.132 RESID 147 (S): -4.178 -0.114 -2.704 -3.741 -4.478 0.155 RESID 148 (I): -6.511 0.276 -2.280 -3.215 -2.708 -0.993 RESID 149 (H): -3.736 0.744 -0.455 -2.543 -0.277 -0.117 RESID 150 (F): -5.469 -0.005 -2.520 -0.323 -1.773 -0.567 RESID 151 (M): 0.998 -0.877 -4.886 -2.275 -3.636 0.195 RESID 152 (Y): -2.273 0.838 -2.377 -2.221 -0.775 -2.560 RESID 153 (A): -2.932 -0.059 -1.251 -3.099 0.449 1.679 RESID 154 (N): -0.933 0.247 -1.441 -2.524 -4.467 0.137 RESID 155 (N): -0.089 -0.325 -2.315 -2.957 -3.960 -0.205 RESID 156 (K): -0.374 -0.285 -1.649 -0.522 -4.948 -0.321 RESID 157 (S): 1.439 0.035 -4.661 -2.666 -1.598 -0.244 RESID 158 (G): -0.951 ----- -3.682 -2.081 ----- -1.849 RESID 159 (K): -7.311 0.054 -2.508 -1.944 -0.755 -0.842 RESID 160 (F): 1.250 0.003 -4.692 -2.755 -3.384 0.082 RESID 161 (V): 5.148 -0.115 -3.590 -3.175 -2.713 0.126 RESID 162 (V): -0.509 0.382 -3.065 -4.406 -2.637 -0.503 RESID 163 (D): -5.077 0.183 -2.742 -3.535 -2.357 -0.143 RESID 164 (N): 1.537 -0.160 -4.147 -2.312 -1.712 0.634 RESID 165 (I): -2.407 0.749 -2.284 -3.419 -2.532 0.299 RESID 166 (K): 2.048 0.002 -4.099 -2.010 -1.980 0.594 RESID 167 (L): 0.536 -0.476 -1.996 -2.783 -4.355 -0.135 RESID 168 (I): 0.944 -0.315 -2.133 -1.200 -3.499 -0.520 RESID 169 (G): 3.913 ----- -4.851 -1.601 ----- 0.122 RESID 170 (A): 1.608 -0.152 -1.622 -3.620 -2.508 -0.236 RESID 171 (L): -2.283 -0.318 -1.717 -2.546 -3.705 -0.343 DATA CS_STAT_INFO N RMS: 3.548 ppm Count: 160 Average Difference: 0.273 +/- 3.548 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 184 Average Difference: 0.101 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 3.046 ppm Count: 166 Average Difference: 2.844 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 2.847 ppm Count: 166 Average Difference: 2.605 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 2.982 ppm Count: 146 Average Difference: 2.543 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 160 Average Difference: 0.032 +/- 0.653 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 122.684 -3.773 RESID 2 (A): HA 4.038 4.038 4.545 -0.507 RESID 2 (A): C 173.886 173.886 177.605 -3.719 RESID 2 (A): CA 48.021 48.021 52.028 -4.007 RESID 2 (A): CB 19.688 19.688 19.399 0.289 RESID 2 (A): H 9.493 9.493 8.506 0.987 RESID 5 (V): N 119.415 119.415 117.610 1.805 RESID 5 (V): HA 4.069 4.069 4.357 -0.288 RESID 5 (V): C 173.798 173.798 175.184 -1.386 RESID 5 (V): CA 59.682 59.682 61.578 -1.896 RESID 5 (V): CB 29.997 29.997 34.109 -4.112 RESID 5 (V): H 7.656 7.656 7.520 0.136 RESID 6 (G): N 112.487 112.487 113.532 -1.045 RESID 6 (G): C 170.516 170.516 172.012 -1.496 RESID 6 (G): CA 43.067 43.067 45.256 -2.189 RESID 6 (G): H 8.680 8.680 8.115 0.565 RESID 7 (E): N 117.326 117.326 118.245 -0.919 RESID 7 (E): HA 5.244 5.244 4.964 0.280 RESID 7 (E): C 172.529 172.529 174.309 -1.780 RESID 7 (E): CA 52.023 52.023 54.286 -2.263 RESID 7 (E): CB 31.125 31.125 33.632 -2.507 RESID 7 (E): H 7.947 7.947 8.440 -0.493 RESID 8 (K): N 122.590 122.590 122.551 0.039 RESID 8 (K): HA 4.168 4.168 4.568 -0.400 RESID 8 (K): C 171.730 171.730 174.648 -2.918 RESID 8 (K): CA 52.385 52.385 55.852 -3.467 RESID 8 (K): CB 32.800 32.800 35.554 -2.754 RESID 8 (K): H 8.231 8.231 8.368 -0.137 RESID 9 (M): N 128.561 128.561 124.284 4.277 RESID 9 (M): HA 4.307 4.307 4.248 0.059 RESID 9 (M): C 172.803 172.803 176.055 -3.252 RESID 9 (M): CA 52.889 52.889 57.153 -4.264 RESID 9 (M): CB 27.937 27.937 33.574 -5.637 RESID 9 (M): H 8.911 8.911 8.635 0.276 RESID 10 (L): N 129.819 129.819 120.225 9.594 RESID 10 (L): HA 4.529 4.529 4.772 -0.243 RESID 10 (L): C 174.825 174.825 176.697 -1.872 RESID 10 (L): CA 53.397 53.397 55.386 -1.988 RESID 10 (L): CB 40.054 40.054 43.880 -3.826 RESID 10 (L): H 9.648 9.648 8.907 0.741 RESID 11 (D): N 115.392 115.392 116.017 -0.625 RESID 11 (D): HA 4.544 4.544 4.879 -0.335 RESID 11 (D): C 170.600 170.600 173.718 -3.118 RESID 11 (D): CA 53.030 53.030 53.959 -0.930 RESID 11 (D): CB 39.845 39.845 44.485 -4.640 RESID 11 (D): H 7.998 7.998 8.175 -0.177 RESID 12 (D): N 124.013 124.013 119.480 4.533 RESID 12 (D): HA 4.660 4.660 4.727 -0.067 RESID 12 (D): C 174.882 174.882 175.708 -0.826 RESID 12 (D): CA 50.115 50.115 53.534 -3.419 RESID 12 (D): CB 37.821 37.821 42.438 -4.617 RESID 12 (D): H 7.883 7.883 8.365 -0.482 RESID 13 (F): N 117.201 117.201 116.168 1.033 RESID 13 (F): HA 4.053 4.053 4.193 -0.140 RESID 13 (F): C 171.859 171.859 175.417 -3.558 RESID 13 (F): CA 58.666 58.666 59.150 -0.484 RESID 13 (F): CB 31.854 31.854 36.435 -4.581 RESID 13 (F): H 9.163 9.163 8.263 0.900 RESID 14 (E): N 112.860 112.860 116.888 -4.028 RESID 14 (E): HA 4.851 4.851 4.327 0.524 RESID 14 (E): C 175.090 175.090 177.580 -2.490 RESID 14 (E): CA 51.695 51.695 56.995 -5.300 RESID 14 (E): CB 24.660 24.660 30.022 -5.362 RESID 14 (E): H 7.999 7.999 8.399 -0.400 RESID 15 (G): N 110.114 110.114 108.628 1.486 RESID 15 (G): C 171.456 171.456 173.620 -2.164 RESID 15 (G): CA 41.552 41.552 44.510 -2.958 RESID 15 (G): H 7.933 7.933 7.822 0.111 RESID 16 (V): N 121.850 121.850 120.395 1.455 RESID 16 (V): HA 4.038 4.038 4.248 -0.210 RESID 16 (V): C 172.975 172.975 175.943 -2.968 RESID 16 (V): CA 59.093 59.093 62.041 -2.947 RESID 16 (V): CB 29.945 29.945 32.447 -2.502 RESID 16 (V): H 8.122 8.122 8.262 -0.140 RESID 17 (L): N 124.314 124.314 129.846 -5.532 RESID 17 (L): HA 4.663 4.663 4.580 0.083 RESID 17 (L): C 174.567 174.567 177.160 -2.593 RESID 17 (L): CA 52.524 52.524 55.604 -3.080 RESID 17 (L): CB 38.660 38.660 42.910 -4.250 RESID 17 (L): H 8.406 8.406 8.682 -0.276 RESID 18 (N): N 127.412 127.412 121.920 5.492 RESID 18 (N): HA 4.871 4.871 4.877 -0.006 RESID 18 (N): C 171.344 171.344 174.729 -3.385 RESID 18 (N): CA 50.842 50.842 52.590 -1.748 RESID 18 (N): CB 36.763 36.763 39.341 -2.578 RESID 18 (N): H 9.816 9.816 9.194 0.622 RESID 19 (W): N 119.781 119.781 121.620 -1.839 RESID 19 (W): HA 4.839 4.839 5.162 -0.323 RESID 19 (W): C 174.849 174.849 176.703 -1.854 RESID 19 (W): CA 55.103 55.103 56.713 -1.610 RESID 19 (W): CB 27.089 27.089 30.439 -3.350 RESID 19 (W): H 6.885 6.885 7.820 -0.935 RESID 20 (G): N 113.314 113.314 111.548 1.766 RESID 20 (G): C 171.151 171.151 173.766 -2.615 RESID 20 (G): CA 40.888 40.888 44.362 -3.474 RESID 20 (G): H 9.462 9.462 9.059 0.403 RESID 21 (S): N 115.038 115.038 121.850 -6.812 RESID 21 (S): HA 5.475 5.475 5.063 0.412 RESID 21 (S): C 170.160 170.160 174.094 -3.934 RESID 21 (S): CA 55.822 55.822 58.353 -2.531 RESID 21 (S): CB 63.809 63.809 64.917 -1.108 RESID 21 (S): H 8.859 8.859 8.636 0.223 RESID 22 (Y): N 118.021 118.021 118.324 -0.303 RESID 22 (Y): HA 5.101 5.101 4.992 0.109 RESID 22 (Y): C 170.458 170.458 173.510 -3.052 RESID 22 (Y): CA 53.421 53.421 56.404 -2.983 RESID 22 (Y): CB 37.562 37.562 40.918 -3.356 RESID 22 (Y): H 8.649 8.649 8.752 -0.103 RESID 23 (S): N 109.482 109.482 115.956 -6.474 RESID 23 (S): HA 4.678 4.678 4.980 -0.302 RESID 23 (S): C 169.706 169.706 172.855 -3.149 RESID 23 (S): CA 55.522 55.522 56.746 -1.224 RESID 23 (S): CB 62.032 62.032 66.455 -4.423 RESID 23 (S): H 8.313 8.313 8.323 -0.010 RESID 24 (G): N 103.259 103.259 105.903 -2.644 RESID 24 (G): C 170.001 170.001 172.815 -2.814 RESID 24 (G): CA 42.577 42.577 45.484 -2.907 RESID 24 (G): H 7.126 7.126 7.451 -0.325 RESID 25 (E): N 116.189 116.189 117.570 -1.381 RESID 25 (E): HA 3.900 3.900 3.974 -0.074 RESID 25 (E): C 173.537 173.537 176.981 -3.444 RESID 25 (E): CA 53.365 53.365 57.268 -3.903 RESID 25 (E): CB 24.862 24.862 28.370 -3.508 RESID 25 (E): H 8.893 8.893 8.977 -0.084 RESID 26 (G): N 106.643 106.643 102.008 4.635 RESID 26 (G): C 171.415 171.415 173.987 -2.572 RESID 26 (G): CA 42.936 42.936 44.880 -1.944 RESID 26 (G): H 8.354 8.354 8.287 0.067 RESID 27 (A): N 123.381 123.381 123.065 0.316 RESID 27 (A): HA 4.460 4.460 4.334 0.126 RESID 27 (A): C 174.027 174.027 175.991 -1.964 RESID 27 (A): CA 49.327 49.327 52.056 -2.729 RESID 27 (A): CB 17.239 17.239 20.514 -3.275 RESID 27 (A): H 6.985 6.985 7.475 -0.490 RESID 28 (K): N 117.403 117.403 117.296 0.107 RESID 28 (K): HA 4.670 4.670 4.631 0.039 RESID 28 (K): C 171.111 171.111 174.473 -3.362 RESID 28 (K): CA 52.179 52.179 55.573 -3.394 RESID 28 (K): CB 34.430 34.430 37.059 -2.629 RESID 28 (K): H 8.514 8.514 8.417 0.097 RESID 29 (V): N 117.856 117.856 123.035 -5.179 RESID 29 (V): HA 5.059 5.059 3.969 1.090 RESID 29 (V): C 169.490 169.490 174.144 -4.654 RESID 29 (V): CA 56.865 56.865 60.109 -3.244 RESID 29 (V): CB 31.220 31.220 34.121 -2.901 RESID 29 (V): H 8.222 8.222 8.489 -0.267 RESID 30 (S): N 120.606 120.606 123.145 -2.539 RESID 30 (S): HA 4.782 4.782 4.501 0.281 RESID 30 (S): C 170.056 170.056 172.812 -2.756 RESID 30 (S): CA 54.210 54.210 57.559 -3.349 RESID 30 (S): CB 62.973 62.973 63.457 -0.484 RESID 30 (S): H 8.616 8.616 8.057 0.559 RESID 31 (T): N 112.519 112.519 115.795 -3.276 RESID 31 (T): HA 5.458 5.458 4.839 0.619 RESID 31 (T): C 171.658 171.658 174.257 -2.599 RESID 31 (T): CA 55.997 55.997 60.513 -4.516 RESID 31 (T): CB 69.505 69.505 70.221 -0.716 RESID 31 (T): H 8.289 8.289 7.881 0.408 RESID 32 (K): N 119.281 119.281 121.542 -2.261 RESID 32 (K): HA 4.516 4.516 4.600 -0.084 RESID 32 (K): C 171.474 171.474 174.655 -3.181 RESID 32 (K): CA 52.702 52.702 54.479 -1.777 RESID 32 (K): CB 33.801 33.801 34.920 -1.119 RESID 32 (K): H 8.338 8.338 8.758 -0.420 RESID 33 (I): N 124.191 124.191 122.326 1.865 RESID 33 (I): HA 4.784 4.784 4.798 -0.014 RESID 33 (I): C 173.484 173.484 176.377 -2.893 RESID 33 (I): CA 57.117 57.117 60.397 -3.280 RESID 33 (I): CB 33.215 33.215 37.354 -4.139 RESID 33 (I): H 8.600 8.600 8.492 0.108 RESID 34 (V): N 121.673 121.673 123.626 -1.953 RESID 34 (V): HA 4.634 4.634 4.719 -0.085 RESID 34 (V): C 172.431 172.431 174.183 -1.752 RESID 34 (V): CA 56.386 56.386 59.343 -2.957 RESID 34 (V): CB 33.771 33.771 34.554 -0.783 RESID 34 (V): H 8.290 8.290 8.820 -0.530 RESID 35 (S): N 115.567 115.567 115.552 0.015 RESID 35 (S): HA 4.383 4.383 4.834 -0.451 RESID 35 (S): C 171.802 171.802 175.076 -3.274 RESID 35 (S): CA 58.272 58.272 57.967 0.305 RESID 35 (S): CB 60.316 60.316 63.343 -3.027 RESID 35 (S): H 8.211 8.211 8.422 -0.211 RESID 36 (G): N 113.901 113.901 114.846 -0.945 RESID 36 (G): C 170.141 170.141 173.661 -3.520 RESID 36 (G): CA 40.427 40.427 44.390 -3.963 RESID 36 (G): H 9.139 9.139 8.180 0.959 RESID 37 (K): N 129.295 129.295 118.111 11.184 RESID 37 (K): HA 3.157 3.157 3.652 -0.495 RESID 37 (K): C 174.767 174.767 176.425 -1.658 RESID 37 (K): CA 55.258 55.258 57.262 -2.004 RESID 37 (K): CB 29.133 29.133 32.173 -3.040 RESID 37 (K): H 8.397 8.397 7.904 0.493 RESID 38 (T): N 109.702 109.702 110.528 -0.826 RESID 38 (T): HA 4.187 4.187 4.501 -0.314 RESID 38 (T): C 171.554 171.554 174.217 -2.663 RESID 38 (T): CA 56.978 56.978 60.811 -3.833 RESID 38 (T): CB 67.587 67.587 70.785 -3.198 RESID 38 (T): H 7.329 7.329 8.082 -0.753 RESID 39 (G): C 172.157 172.157 174.360 -2.203 RESID 39 (G): CA 43.730 43.730 45.820 -2.090 RESID 40 (N): N 129.447 129.447 123.323 6.124 RESID 40 (N): HA 5.328 5.328 5.356 -0.028 RESID 40 (N): C 173.472 173.472 175.386 -1.914 RESID 40 (N): CA 50.075 50.075 53.482 -3.407 RESID 40 (N): CB 37.921 37.921 40.669 -2.748 RESID 40 (N): H 10.806 10.806 8.881 1.925 RESID 41 (G): N 111.071 111.071 107.093 3.978 RESID 41 (G): C 166.402 166.402 171.909 -5.507 RESID 41 (G): CA 41.543 41.543 44.382 -2.839 RESID 41 (G): H 9.527 9.527 8.730 0.797 RESID 42 (M): N 118.852 118.852 119.112 -0.260 RESID 42 (M): HA 4.664 4.664 5.146 -0.482 RESID 42 (M): C 170.893 170.893 173.506 -2.613 RESID 42 (M): CA 51.269 51.269 53.767 -2.498 RESID 42 (M): CB 33.077 33.077 36.009 -2.932 RESID 42 (M): H 7.365 7.365 7.993 -0.628 RESID 43 (E): N 128.010 128.010 125.003 3.007 RESID 43 (E): HA 4.660 4.660 5.140 -0.480 RESID 43 (E): C 172.450 172.450 174.438 -1.988 RESID 43 (E): CA 51.351 51.351 53.867 -2.516 RESID 43 (E): CB 30.098 30.098 33.771 -3.673 RESID 43 (E): H 9.209 9.209 8.798 0.411 RESID 44 (V): N 131.323 131.323 122.649 8.674 RESID 44 (V): HA 4.158 4.158 4.619 -0.461 RESID 44 (V): C 171.459 171.459 173.970 -2.511 RESID 44 (V): CA 58.082 58.082 58.937 -0.855 RESID 44 (V): CB 28.634 28.634 34.421 -5.787 RESID 44 (V): H 8.875 8.875 8.505 0.370 RESID 45 (S): N 120.580 120.580 118.519 2.061 RESID 45 (S): HA 4.765 4.765 4.570 0.195 RESID 45 (S): C 170.275 170.275 173.526 -3.251 RESID 45 (S): CA 53.422 53.422 56.123 -2.701 RESID 45 (S): CB 61.255 61.255 62.985 -1.730 RESID 45 (S): H 8.367 8.367 7.584 0.783 RESID 46 (Y): N 123.307 123.307 127.578 -4.271 RESID 46 (Y): HA 5.102 5.102 4.290 0.812 RESID 46 (Y): C 171.426 171.426 175.849 -4.423 RESID 46 (Y): CA 52.054 52.054 57.663 -5.609 RESID 46 (Y): CB 37.217 37.217 39.278 -2.061 RESID 46 (Y): H 8.334 8.334 8.487 -0.153 RESID 47 (T): N 118.464 118.464 120.142 -1.678 RESID 47 (T): HA 4.588 4.588 4.676 -0.088 RESID 47 (T): C 171.383 171.383 173.692 -2.309 RESID 47 (T): CA 57.858 57.858 61.377 -3.519 RESID 47 (T): CB 68.591 68.591 70.722 -2.131 RESID 47 (T): H 8.787 8.787 8.755 0.032 RESID 48 (G): N 112.382 112.382 113.063 -0.681 RESID 48 (G): C 170.390 170.390 172.706 -2.316 RESID 48 (G): CA 42.053 42.053 44.168 -2.115 RESID 48 (G): H 7.539 7.539 8.830 -1.291 RESID 49 (T): N 106.661 106.661 111.827 -5.166 RESID 49 (T): HA 4.706 4.706 4.514 0.192 RESID 49 (T): C 172.345 172.345 175.671 -3.326 RESID 49 (T): CA 57.111 57.111 59.788 -2.677 RESID 49 (T): CB 69.501 69.501 70.792 -1.291 RESID 49 (T): H 7.897 7.897 7.644 0.253 RESID 50 (T): N 118.387 118.387 115.058 3.329 RESID 50 (T): HA 3.909 3.909 4.178 -0.269 RESID 50 (T): C 172.491 172.491 174.848 -2.357 RESID 50 (T): CA 64.451 64.451 65.301 -0.850 RESID 50 (T): CB 66.225 66.225 68.718 -2.493 RESID 50 (T): H 8.739 8.739 8.737 0.002 RESID 51 (D): N 117.881 117.881 118.793 -0.912 RESID 51 (D): HA 4.800 4.800 4.896 -0.096 RESID 51 (D): C 172.713 172.713 175.607 -2.894 RESID 51 (D): CA 52.027 52.027 53.859 -1.832 RESID 51 (D): CB 38.434 38.434 42.672 -4.238 RESID 51 (D): H 8.562 8.562 8.475 0.087 RESID 52 (G): N 107.214 107.214 107.946 -0.732 RESID 52 (G): C 169.555 169.555 172.654 -3.099 RESID 52 (G): CA 42.765 42.765 45.630 -2.865 RESID 52 (G): H 7.486 7.486 7.709 -0.223 RESID 53 (Y): N 112.696 112.696 117.162 -4.466 RESID 53 (Y): HA 3.384 3.384 4.024 -0.640 RESID 53 (Y): C 168.920 168.920 173.443 -4.523 RESID 53 (Y): CA 51.826 51.826 55.074 -3.248 RESID 53 (Y): CB 38.843 38.843 41.094 -2.251 RESID 53 (Y): H 6.745 6.745 7.934 -1.189 RESID 54 (W): N 112.565 112.565 117.095 -4.530 RESID 54 (W): HA 5.176 5.176 5.586 -0.410 RESID 54 (W): C 170.886 170.886 174.282 -3.396 RESID 54 (W): CA 52.083 52.083 55.604 -3.521 RESID 54 (W): CB 29.623 29.623 32.947 -3.324 RESID 54 (W): H 6.210 6.210 7.418 -1.208 RESID 55 (G): N 108.401 108.401 106.618 1.783 RESID 55 (G): C 167.661 167.661 171.309 -3.648 RESID 55 (G): CA 43.201 43.201 45.857 -2.656 RESID 55 (G): H 8.512 8.512 8.877 -0.365 RESID 56 (T): N 113.411 113.411 114.318 -0.907 RESID 56 (T): HA 5.692 5.692 4.910 0.782 RESID 56 (T): C 170.091 170.091 172.709 -2.618 RESID 56 (T): CA 56.843 56.843 61.043 -4.200 RESID 56 (T): CB 68.755 68.755 71.155 -2.400 RESID 56 (T): H 9.346 9.346 8.765 0.581 RESID 57 (V): N 123.444 123.444 125.370 -1.926 RESID 57 (V): HA 5.286 5.286 4.927 0.359 RESID 57 (V): C 168.948 168.948 174.230 -5.282 RESID 57 (V): CA 55.687 55.687 60.562 -4.875 RESID 57 (V): CB 33.066 33.066 34.935 -1.869 RESID 57 (V): H 8.773 8.773 8.640 0.133 RESID 58 (Y): N 130.962 130.962 128.060 2.902 RESID 58 (Y): HA 4.399 4.399 4.522 -0.123 RESID 58 (Y): C 171.811 171.811 173.389 -1.578 RESID 58 (Y): CA 50.946 50.946 55.444 -4.498 RESID 58 (Y): CB 34.494 34.494 41.231 -6.737 RESID 58 (Y): H 8.446 8.446 9.173 -0.727 RESID 59 (S): N 122.943 122.943 121.909 1.034 RESID 59 (S): HA 4.106 4.106 4.756 -0.650 RESID 59 (S): C 170.628 170.628 173.850 -3.222 RESID 59 (S): CA 55.201 55.201 56.151 -0.950 RESID 59 (S): CB 59.629 59.629 63.556 -3.928 RESID 59 (S): H 8.134 8.134 8.278 -0.144 RESID 60 (L): N 127.052 127.052 129.751 -2.699 RESID 60 (L): HA 3.962 3.962 4.448 -0.486 RESID 60 (L): C 174.212 174.212 176.186 -1.974 RESID 60 (L): CA 49.918 49.918 53.386 -3.468 RESID 60 (L): CB 39.095 39.095 42.001 -2.905 RESID 60 (L): H 7.663 7.663 8.046 -0.383 RESID 61 (P): HA 4.356 4.356 4.331 0.025 RESID 61 (P): C 173.235 173.235 176.163 -2.928 RESID 61 (P): CA 61.138 61.138 64.046 -2.908 RESID 61 (P): CB 29.071 29.071 32.363 -3.292 RESID 62 (D): N 115.716 115.716 119.094 -3.378 RESID 62 (D): HA 4.601 4.601 4.805 -0.204 RESID 62 (D): C 172.630 172.630 176.061 -3.431 RESID 62 (D): CA 50.488 50.488 53.826 -3.338 RESID 62 (D): CB 39.854 39.854 42.309 -2.455 RESID 62 (D): H 6.803 6.803 7.974 -1.171 RESID 63 (G): N 112.661 112.661 110.757 1.904 RESID 63 (G): C 170.109 170.109 172.823 -2.714 RESID 63 (G): CA 42.805 42.805 44.499 -1.694 RESID 63 (G): H 8.317 8.317 8.674 -0.357 RESID 64 (D): N 114.863 114.863 119.684 -4.821 RESID 64 (D): HA 5.097 5.097 4.934 0.163 RESID 64 (D): C 174.212 174.212 175.550 -1.338 RESID 64 (D): CA 49.918 49.918 51.787 -1.869 RESID 64 (D): CB 36.885 36.885 42.238 -5.353 RESID 64 (D): H 7.648 7.648 7.950 -0.302 RESID 65 (W): N 130.890 130.890 124.876 6.014 RESID 65 (W): HA 5.181 5.181 5.227 -0.046 RESID 65 (W): C 173.655 173.655 177.339 -3.684 RESID 65 (W): CA 51.834 51.834 55.349 -3.515 RESID 65 (W): CB 26.485 26.485 29.546 -3.061 RESID 65 (W): H 9.555 9.555 8.822 0.733 RESID 66 (S): N 113.932 113.932 117.058 -3.126 RESID 66 (S): HA 3.824 3.824 4.085 -0.261 RESID 66 (S): CA 59.471 59.471 62.220 -2.749 RESID 66 (S): CB 60.352 60.352 62.881 -2.529 RESID 66 (S): H 8.376 8.376 7.824 0.552 RESID 67 (K): C 172.533 172.533 176.625 -4.092 RESID 68 (W): N 121.153 121.153 118.446 2.707 RESID 68 (W): HA 4.920 4.920 4.483 0.437 RESID 68 (W): C 171.727 171.727 176.608 -4.881 RESID 68 (W): CA 53.278 53.278 57.314 -4.036 RESID 68 (W): CB 33.263 33.263 30.236 3.026 RESID 68 (W): H 7.864 7.864 7.602 0.262 RESID 69 (L): C 175.012 175.012 176.879 -1.867 RESID 69 (L): CA 53.408 53.408 54.789 -1.381 RESID 69 (L): CB 43.978 43.978 43.431 0.548 RESID 70 (K): N 117.211 117.211 116.737 0.474 RESID 70 (K): HA 4.200 4.200 4.778 -0.578 RESID 70 (K): C 169.739 169.739 174.374 -4.635 RESID 70 (K): CA 50.494 50.494 54.946 -4.452 RESID 70 (K): CB 34.661 34.661 37.120 -2.458 RESID 70 (K): H 8.154 8.154 8.052 0.102 RESID 71 (I): N 118.421 118.421 119.924 -1.503 RESID 71 (I): HA 5.020 5.020 4.593 0.427 RESID 71 (I): C 169.064 169.064 174.153 -5.089 RESID 71 (I): CA 55.070 55.070 59.408 -4.338 RESID 71 (I): CB 39.510 39.510 40.838 -1.328 RESID 71 (I): H 7.637 7.637 8.248 -0.611 RESID 72 (S): N 120.731 120.731 118.616 2.115 RESID 72 (S): HA 5.685 5.685 5.203 0.482 RESID 72 (S): C 170.043 170.043 173.090 -3.047 RESID 72 (S): CA 52.116 52.116 56.686 -4.570 RESID 72 (S): CB 63.663 63.663 64.957 -1.294 RESID 72 (S): H 9.067 9.067 8.796 0.271 RESID 73 (F): N 117.217 117.217 121.060 -3.843 RESID 73 (F): HA 5.145 5.145 5.731 -0.586 RESID 73 (F): C 170.129 170.129 173.239 -3.110 RESID 73 (F): CA 53.597 53.597 55.372 -1.775 RESID 73 (F): CB 38.407 38.407 41.867 -3.460 RESID 73 (F): H 7.912 7.912 8.592 -0.680 RESID 74 (D): N 119.911 119.911 119.923 -0.012 RESID 74 (D): HA 5.960 5.960 5.767 0.193 RESID 74 (D): C 173.482 173.482 174.846 -1.364 RESID 74 (D): CA 50.670 50.670 53.981 -3.311 RESID 74 (D): CB 41.225 41.225 45.571 -4.346 RESID 74 (D): H 8.827 8.827 8.937 -0.110 RESID 75 (I): N 121.069 121.069 121.554 -0.485 RESID 75 (I): HA 6.067 6.067 5.198 0.869 RESID 75 (I): C 171.095 171.095 172.996 -1.901 RESID 75 (I): CA 57.461 57.461 59.716 -2.255 RESID 75 (I): CB 41.564 41.564 42.861 -1.297 RESID 75 (I): H 9.550 9.550 9.170 0.380 RESID 76 (K): N 124.463 124.463 126.143 -1.680 RESID 76 (K): HA 4.633 4.633 4.621 0.012 RESID 76 (K): C 172.004 172.004 174.539 -2.535 RESID 76 (K): CA 53.150 53.150 54.363 -1.213 RESID 76 (K): CB 32.389 32.389 36.299 -3.910 RESID 76 (K): H 8.274 8.274 8.626 -0.352 RESID 77 (S): N 119.033 119.033 120.231 -1.198 RESID 77 (S): HA 4.603 4.603 4.722 -0.119 RESID 77 (S): C 172.505 172.505 175.470 -2.965 RESID 77 (S): CA 54.728 54.728 58.934 -4.206 RESID 77 (S): CB 61.565 61.565 63.878 -2.313 RESID 77 (S): H 9.149 9.149 8.798 0.351 RESID 78 (V): N 119.790 119.790 119.925 -0.135 RESID 78 (V): HA 4.182 4.182 4.183 -0.001 RESID 78 (V): C 172.726 172.726 175.434 -2.708 RESID 78 (V): CA 59.438 59.438 62.062 -2.624 RESID 78 (V): CB 29.979 29.979 31.416 -1.437 RESID 78 (V): H 7.955 7.955 8.514 -0.559 RESID 79 (D): N 119.326 119.326 118.912 0.414 RESID 79 (D): HA 4.548 4.548 4.646 -0.098 RESID 79 (D): C 174.036 174.036 176.988 -2.952 RESID 79 (D): CA 50.812 50.812 53.589 -2.777 RESID 79 (D): CB 38.852 38.852 41.489 -2.637 RESID 79 (D): H 8.067 8.067 7.805 0.262 RESID 80 (G): N 108.328 108.328 109.391 -1.063 RESID 80 (G): C 171.629 171.629 175.380 -3.751 RESID 80 (G): CA 42.838 42.838 45.729 -2.891 RESID 80 (G): H 8.210 8.210 8.247 -0.037 RESID 81 (S): N 116.160 116.160 115.891 0.269 RESID 81 (S): HA 4.377 4.377 4.353 0.024 RESID 81 (S): C 171.425 171.425 174.156 -2.731 RESID 81 (S): CA 55.327 55.327 59.554 -4.227 RESID 81 (S): CB 61.781 61.781 64.032 -2.252 RESID 81 (S): H 8.026 8.026 8.237 -0.211 RESID 82 (A): N 128.179 128.179 126.863 1.316 RESID 82 (A): HA 4.808 4.808 4.591 0.217 RESID 82 (A): C 173.052 173.052 176.405 -3.353 RESID 82 (A): CA 48.797 48.797 50.754 -1.957 RESID 82 (A): CB 16.231 16.231 18.202 -1.971 RESID 82 (A): H 8.575 8.575 8.657 -0.082 RESID 83 (N): N 119.957 119.957 119.851 0.106 RESID 83 (N): HA 4.863 4.863 4.794 0.069 RESID 83 (N): C 170.563 170.563 174.061 -3.498 RESID 83 (N): CA 50.517 50.517 53.285 -2.768 RESID 83 (N): CB 38.523 38.523 39.833 -1.310 RESID 83 (N): H 8.181 8.181 8.209 -0.028 RESID 84 (E): N 127.466 127.466 120.420 7.046 RESID 84 (E): HA 4.505 4.505 5.047 -0.542 RESID 84 (E): C 171.338 171.338 175.356 -4.018 RESID 84 (E): CA 54.564 54.564 55.086 -0.522 RESID 84 (E): CB 28.437 28.437 32.472 -4.035 RESID 84 (E): H 8.030 8.030 8.609 -0.579 RESID 85 (I): N 117.650 117.650 119.304 -1.654 RESID 85 (I): HA 4.441 4.441 4.718 -0.277 RESID 85 (I): C 171.646 171.646 173.250 -1.604 RESID 85 (I): CA 57.923 57.923 59.416 -1.493 RESID 85 (I): CB 40.072 40.072 42.378 -2.306 RESID 85 (I): H 8.785 8.785 8.973 -0.188 RESID 86 (R): N 116.240 116.240 121.881 -5.641 RESID 86 (R): HA 5.223 5.223 5.323 -0.100 RESID 86 (R): C 171.571 171.571 174.699 -3.128 RESID 86 (R): CA 52.830 52.830 54.057 -1.227 RESID 86 (R): CB 31.905 31.905 34.604 -2.699 RESID 86 (R): H 9.004 9.004 8.908 0.096 RESID 87 (F): N 123.240 123.240 123.657 -0.417 RESID 87 (F): HA 5.283 5.283 5.803 -0.520 RESID 87 (F): C 170.766 170.766 175.307 -4.541 RESID 87 (F): CA 53.640 53.640 56.609 -2.969 RESID 87 (F): CB 39.828 39.828 42.536 -2.708 RESID 87 (F): H 9.078 9.078 9.271 -0.193 RESID 88 (M): N 129.716 129.716 121.964 7.752 RESID 88 (M): HA 5.645 5.645 5.926 -0.281 RESID 88 (M): C 170.510 170.510 174.474 -3.964 RESID 88 (M): CA 50.807 50.807 54.343 -3.535 RESID 88 (M): CB 37.032 37.032 37.351 -0.319 RESID 88 (M): H 8.668 8.668 9.005 -0.337 RESID 89 (I): N 124.543 124.543 123.904 0.639 RESID 89 (I): HA 4.319 4.319 5.080 -0.761 RESID 89 (I): C 170.827 170.827 174.311 -3.484 RESID 89 (I): CA 57.785 57.785 59.899 -2.114 RESID 89 (I): CB 38.731 38.731 41.659 -2.928 RESID 89 (I): H 9.092 9.092 9.260 -0.168 RESID 90 (A): N 128.515 128.515 129.611 -1.096 RESID 90 (A): C 175.845 175.845 175.969 -0.124 RESID 90 (A): CA 46.613 46.613 49.841 -3.228 RESID 90 (A): CB 18.115 18.115 21.272 -3.157 RESID 90 (A): H 8.586 8.586 9.199 -0.613 RESID 91 (E): N 121.430 121.430 125.820 -4.390 RESID 91 (E): HA 4.498 4.498 4.755 -0.257 RESID 91 (E): C 173.922 173.922 177.122 -3.200 RESID 91 (E): CA 52.879 52.879 55.342 -2.463 RESID 91 (E): CB 29.600 29.600 32.373 -2.773 RESID 91 (E): H 8.567 8.567 9.012 -0.445 RESID 92 (K): N 117.547 117.547 121.915 -4.368 RESID 92 (K): HA 4.162 4.162 4.388 -0.226 RESID 92 (K): C 174.625 174.625 176.475 -1.850 RESID 92 (K): CA 54.194 54.194 56.046 -1.852 RESID 92 (K): CB 30.310 30.310 32.946 -2.636 RESID 92 (K): H 7.811 7.811 8.385 -0.574 RESID 93 (S): N 114.967 114.967 115.983 -1.016 RESID 93 (S): HA 3.991 3.991 4.449 -0.458 RESID 93 (S): C 174.908 174.908 175.962 -1.054 RESID 93 (S): CA 53.457 53.457 58.076 -4.619 RESID 93 (S): CB 61.280 61.280 63.733 -2.453 RESID 93 (S): H 8.003 8.003 8.681 -0.678 RESID 94 (I): N 121.963 121.963 122.369 -0.406 RESID 94 (I): HA 4.213 4.213 4.137 0.076 RESID 94 (I): C 173.932 173.932 176.621 -2.689 RESID 94 (I): CA 60.133 60.133 62.553 -2.420 RESID 94 (I): CB 35.695 35.695 38.154 -2.459 RESID 94 (I): H 9.066 9.066 8.365 0.701 RESID 95 (N): N 117.377 117.377 118.750 -1.373 RESID 95 (N): HA 4.888 4.888 4.797 0.091 RESID 95 (N): C 173.552 173.552 175.967 -2.415 RESID 95 (N): CA 48.970 48.970 53.193 -4.223 RESID 95 (N): CB 36.412 36.412 38.930 -2.518 RESID 95 (N): H 8.017 8.017 8.023 -0.006 RESID 96 (G): N 106.661 106.661 108.025 -1.364 RESID 96 (G): C 170.491 170.491 173.678 -3.187 RESID 96 (G): CA 43.048 43.048 45.203 -2.155 RESID 96 (G): H 7.311 7.311 8.042 -0.731 RESID 97 (V): N 119.605 119.605 121.403 -1.798 RESID 97 (V): HA 4.191 4.191 4.381 -0.190 RESID 97 (V): C 173.482 173.482 175.699 -2.217 RESID 97 (V): CA 58.932 58.932 60.845 -1.913 RESID 97 (V): CB 30.676 30.676 33.268 -2.592 RESID 97 (V): H 7.551 7.551 7.309 0.242 RESID 98 (G): N 115.147 115.147 115.729 -0.582 RESID 98 (G): C 169.827 169.827 173.234 -3.407 RESID 98 (G): CA 42.612 42.612 45.723 -3.111 RESID 98 (G): H 8.655 8.655 8.634 0.021 RESID 99 (D): N 119.229 119.229 122.778 -3.549 RESID 99 (D): HA 4.465 4.465 4.800 -0.335 RESID 99 (D): C 172.259 172.259 176.253 -3.994 RESID 99 (D): CA 50.287 50.287 53.563 -3.276 RESID 99 (D): CB 38.909 38.909 43.122 -4.213 RESID 99 (D): H 8.530 8.530 8.008 0.522 RESID 100 (G): N 109.038 109.038 106.174 2.864 RESID 100 (G): C 167.303 167.303 173.337 -6.034 RESID 100 (G): CA 39.866 39.866 45.686 -5.820 RESID 100 (G): H 8.065 8.065 8.592 -0.527 RESID 101 (E): N 120.180 120.180 120.141 0.039 RESID 101 (E): HA 3.977 3.977 4.939 -0.962 RESID 101 (E): C 173.370 173.370 174.251 -0.881 RESID 101 (E): CA 55.141 55.141 55.216 -0.075 RESID 101 (E): CB 30.889 30.889 32.967 -2.078 RESID 101 (E): H 8.192 8.192 7.690 0.502 RESID 102 (H): N 126.644 126.644 122.961 3.683 RESID 102 (H): HA 5.185 5.185 5.709 -0.524 RESID 102 (H): C 174.307 174.307 174.641 -0.334 RESID 102 (H): CA 52.679 52.679 54.017 -1.338 RESID 102 (H): CB 33.514 33.514 32.593 0.921 RESID 102 (H): H 9.908 9.908 8.802 1.106 RESID 103 (W): N 125.439 125.439 123.508 1.931 RESID 103 (W): HA 4.816 4.816 5.547 -0.731 RESID 103 (W): C 173.005 173.005 175.019 -2.014 RESID 103 (W): CA 54.621 54.621 56.561 -1.940 RESID 103 (W): CB 28.956 28.956 33.194 -4.237 RESID 103 (W): H 9.098 9.098 9.131 -0.033 RESID 104 (V): N 113.640 113.640 116.481 -2.841 RESID 104 (V): HA 5.936 5.936 5.735 0.201 RESID 104 (V): C 173.157 173.157 173.620 -0.463 RESID 104 (V): CA 57.046 57.046 59.550 -2.504 RESID 104 (V): CB 35.223 35.223 35.756 -0.533 RESID 104 (V): H 10.072 10.072 9.619 0.453 RESID 105 (Y): N 123.214 123.214 124.972 -1.758 RESID 105 (Y): HA 4.445 4.445 4.731 -0.286 RESID 105 (Y): C 171.718 171.718 173.204 -1.486 RESID 105 (Y): CA 56.486 56.486 57.466 -0.980 RESID 105 (Y): CB 40.749 40.749 41.191 -0.442 RESID 105 (Y): H 9.042 9.042 8.417 0.625 RESID 106 (S): N 123.621 123.621 120.335 3.286 RESID 106 (S): HA 5.034 5.034 5.496 -0.462 RESID 106 (S): C 170.101 170.101 172.707 -2.606 RESID 106 (S): CA 56.663 56.663 56.569 0.094 RESID 106 (S): CB 60.890 60.890 65.494 -4.604 RESID 106 (S): H 7.675 7.675 7.953 -0.278 RESID 107 (I): N 119.859 119.859 117.391 2.468 RESID 107 (I): HA 4.559 4.559 4.483 0.076 RESID 107 (I): C 171.191 171.191 173.489 -2.298 RESID 107 (I): CA 56.820 56.820 59.090 -2.270 RESID 107 (I): CB 39.567 39.567 41.218 -1.651 RESID 107 (I): H 8.755 8.755 9.038 -0.283 RESID 108 (T): N 118.462 118.462 113.248 5.214 RESID 108 (T): HA 4.803 4.803 5.005 -0.202 RESID 108 (T): C 170.167 170.167 172.618 -2.451 RESID 108 (T): CA 56.354 56.354 58.615 -2.261 RESID 108 (T): CB 67.243 67.243 69.531 -2.288 RESID 108 (T): H 8.692 8.692 8.175 0.517 RESID 109 (P): HA 4.181 4.181 4.560 -0.379 RESID 109 (P): C 171.335 171.335 175.767 -4.432 RESID 109 (P): CA 59.664 59.664 62.743 -3.079 RESID 109 (P): CB 29.828 29.828 32.713 -2.885 RESID 110 (D): N 123.374 123.374 116.476 6.898 RESID 110 (D): HA 4.971 4.971 4.816 0.155 RESID 110 (D): C 174.045 174.045 176.450 -2.405 RESID 110 (D): CA 49.837 49.837 52.341 -2.504 RESID 110 (D): CB 40.210 40.210 43.640 -3.430 RESID 110 (D): H 8.965 8.965 8.189 0.776 RESID 111 (S): N 112.070 112.070 114.268 -2.198 RESID 111 (S): HA 4.173 4.173 4.470 -0.297 RESID 111 (S): C 171.582 171.582 173.727 -2.145 RESID 111 (S): CA 58.137 58.137 59.386 -1.249 RESID 111 (S): CB 60.860 60.860 63.770 -2.910 RESID 111 (S): H 8.226 8.226 8.368 -0.142 RESID 112 (S): N 116.702 116.702 114.872 1.830 RESID 112 (S): HA 4.682 4.682 4.562 0.120 RESID 112 (S): C 170.184 170.184 173.016 -2.832 RESID 112 (S): CA 53.779 53.779 56.834 -3.055 RESID 112 (S): CB 62.682 62.682 65.419 -2.737 RESID 112 (S): H 7.869 7.869 7.528 0.341 RESID 113 (W): N 120.476 120.476 122.047 -1.571 RESID 113 (W): HA 4.355 4.355 4.565 -0.210 RESID 113 (W): C 174.499 174.499 176.752 -2.253 RESID 113 (W): CA 56.619 56.619 57.942 -1.323 RESID 113 (W): CB 27.001 27.001 29.883 -2.882 RESID 113 (W): H 8.260 8.260 8.584 -0.324 RESID 114 (K): N 123.347 123.347 124.912 -1.565 RESID 114 (K): HA 4.682 4.682 4.736 -0.054 RESID 114 (K): C 172.549 172.549 176.038 -3.489 RESID 114 (K): CA 52.647 52.647 53.958 -1.311 RESID 114 (K): CB 33.929 33.929 34.573 -0.644 RESID 114 (K): H 8.603 8.603 9.148 -0.545 RESID 115 (T): N 120.692 120.692 118.015 2.677 RESID 115 (T): HA 5.022 5.022 4.646 0.376 RESID 115 (T): C 171.606 171.606 174.237 -2.631 RESID 115 (T): CA 59.400 59.400 62.580 -3.180 RESID 115 (T): CB 66.700 66.700 69.214 -2.514 RESID 115 (T): H 8.618 8.618 8.584 0.034 RESID 116 (I): N 132.182 132.182 129.902 2.280 RESID 116 (I): HA 3.942 3.942 4.139 -0.197 RESID 116 (I): C 170.665 170.665 174.389 -3.724 RESID 116 (I): CA 56.163 56.163 58.773 -2.610 RESID 116 (I): CB 33.970 33.970 35.531 -1.561 RESID 116 (I): H 9.357 9.357 8.909 0.448 RESID 117 (E): N 124.224 124.224 125.947 -1.723 RESID 117 (E): HA 4.668 4.668 4.909 -0.241 RESID 117 (E): C 173.180 173.180 175.574 -2.394 RESID 117 (E): CA 51.479 51.479 55.044 -3.565 RESID 117 (E): CB 29.301 29.301 31.078 -1.777 RESID 117 (E): H 7.986 7.986 7.919 0.067 RESID 118 (I): N 125.305 125.305 122.017 3.288 RESID 118 (I): HA 4.207 4.207 4.480 -0.273 RESID 118 (I): C 171.539 171.539 173.619 -2.080 RESID 118 (I): CA 55.340 55.340 57.976 -2.636 RESID 118 (I): CB 37.096 37.096 41.071 -3.975 RESID 118 (I): H 9.208 9.208 8.690 0.518 RESID 119 (P): HA 4.185 4.185 4.793 -0.608 RESID 119 (P): C 176.546 176.546 177.303 -0.757 RESID 119 (P): CA 59.165 59.165 63.163 -3.998 RESID 119 (P): CB 28.703 28.703 31.685 -2.982 RESID 120 (F): N 124.941 124.941 115.484 9.457 RESID 120 (F): HA 4.835 4.835 4.058 0.777 RESID 120 (F): C 175.393 175.393 176.676 -1.283 RESID 120 (F): CA 58.828 58.828 60.098 -1.270 RESID 120 (F): CB 34.994 34.994 36.342 -1.348 RESID 120 (F): H 8.057 8.057 8.082 -0.025 RESID 121 (S): N 110.582 110.582 115.172 -4.590 RESID 121 (S): HA 4.428 4.428 4.349 0.079 RESID 121 (S): C 173.065 173.065 175.309 -2.244 RESID 121 (S): CA 57.242 57.242 60.371 -3.129 RESID 121 (S): CB 60.389 60.389 63.298 -2.909 RESID 121 (S): H 8.238 8.238 7.992 0.246 RESID 122 (S): N 117.167 117.167 116.098 1.069 RESID 122 (S): HA 4.720 4.720 4.275 0.445 RESID 122 (S): C 172.145 172.145 174.280 -2.135 RESID 122 (S): CA 57.380 57.380 58.908 -1.528 RESID 122 (S): CB 61.330 61.330 62.513 -1.183 RESID 122 (S): H 8.407 8.407 7.926 0.481 RESID 123 (F): N 119.784 119.784 121.115 -1.331 RESID 123 (F): HA 4.438 4.438 4.975 -0.537 RESID 123 (F): C 173.487 173.487 176.039 -2.552 RESID 123 (F): CA 58.515 58.515 59.701 -1.186 RESID 123 (F): CB 38.214 38.214 39.954 -1.740 RESID 123 (F): H 7.663 7.663 7.623 0.040 RESID 124 (R): N 120.152 120.152 120.787 -0.635 RESID 124 (R): HA 5.152 5.152 5.078 0.074 RESID 124 (R): C 172.303 172.303 175.133 -2.830 RESID 124 (R): CA 50.922 50.922 54.023 -3.101 RESID 124 (R): CB 30.461 30.461 34.284 -3.823 RESID 124 (R): H 9.095 9.095 9.112 -0.017 RESID 125 (R): N 126.671 126.671 122.066 4.605 RESID 125 (R): HA 2.688 2.688 3.915 -1.227 RESID 125 (R): C 174.177 174.177 175.672 -1.495 RESID 125 (R): CA 54.626 54.626 55.962 -1.336 RESID 125 (R): CB 27.081 27.081 30.143 -3.062 RESID 125 (R): H 8.485 8.485 8.298 0.187 RESID 126 (R): N 126.533 126.533 124.698 1.835 RESID 126 (R): HA 3.742 3.742 4.287 -0.545 RESID 126 (R): C 173.837 173.837 175.470 -1.633 RESID 126 (R): CA 55.420 55.420 55.712 -0.292 RESID 126 (R): CB 29.413 29.413 29.475 -0.062 RESID 126 (R): H 7.756 7.756 8.380 -0.624 RESID 127 (L): N 124.291 124.291 127.808 -3.517 RESID 127 (L): HA 4.411 4.411 4.257 0.154 RESID 127 (L): C 175.632 175.632 177.555 -1.923 RESID 127 (L): CA 52.824 52.824 56.987 -4.163 RESID 127 (L): CB 40.994 40.994 41.724 -0.730 RESID 127 (L): H 8.746 8.746 8.774 -0.028 RESID 128 (D): N 116.139 116.139 117.032 -0.893 RESID 128 (D): HA 4.346 4.346 4.531 -0.185 RESID 128 (D): C 172.299 172.299 175.755 -3.456 RESID 128 (D): CA 52.295 52.295 55.080 -2.785 RESID 128 (D): CB 36.198 36.198 41.247 -5.049 RESID 128 (D): H 8.923 8.923 8.179 0.744 RESID 129 (Y): N 119.358 119.358 120.386 -1.028 RESID 129 (Y): HA 4.158 4.158 4.793 -0.635 RESID 129 (Y): C 169.718 169.718 173.790 -4.072 RESID 129 (Y): CA 56.097 56.097 57.048 -0.951 RESID 129 (Y): CB 38.202 38.202 39.554 -1.352 RESID 129 (Y): H 6.808 6.808 7.509 -0.701 RESID 130 (Q): N 121.192 121.192 126.547 -5.355 RESID 130 (Q): HA 3.665 3.665 4.684 -1.019 RESID 130 (Q): C 170.005 170.005 173.435 -3.430 RESID 130 (Q): CA 49.525 49.525 52.190 -2.665 RESID 130 (Q): CB 29.471 29.471 31.712 -2.241 RESID 130 (Q): H 6.138 6.138 8.322 -2.184 RESID 132 (P): HA 4.202 4.202 4.290 -0.088 RESID 132 (P): C 175.618 175.618 177.647 -2.029 RESID 132 (P): CA 61.875 61.875 64.275 -2.400 RESID 132 (P): CB 28.813 28.813 32.081 -3.268 RESID 133 (G): N 104.622 104.622 109.441 -4.819 RESID 133 (G): C 170.992 170.992 173.367 -2.375 RESID 133 (G): CA 42.218 42.218 43.866 -1.648 RESID 133 (G): H 8.204 8.204 7.905 0.299 RESID 134 (Q): N 116.451 116.451 121.168 -4.717 RESID 134 (Q): HA 4.167 4.167 4.185 -0.018 RESID 134 (Q): C 172.738 172.738 175.118 -2.380 RESID 134 (Q): CA 53.658 53.658 55.561 -1.903 RESID 134 (Q): CB 24.577 24.577 28.890 -4.313 RESID 134 (Q): H 7.066 7.066 7.468 -0.402 RESID 135 (D): N 118.307 118.307 123.844 -5.537 RESID 135 (D): HA 4.153 4.153 4.510 -0.357 RESID 135 (D): C 174.168 174.168 175.783 -1.615 RESID 135 (D): CA 51.528 51.528 54.620 -3.092 RESID 135 (D): CB 36.519 36.519 41.867 -5.348 RESID 135 (D): H 8.722 8.722 8.482 0.240 RESID 136 (M): N 114.437 114.437 120.325 -5.888 RESID 136 (M): HA 3.852 3.852 4.757 -0.905 RESID 136 (M): C 174.110 174.110 176.634 -2.524 RESID 136 (M): CA 54.294 54.294 55.576 -1.282 RESID 136 (M): CB 29.105 29.105 33.062 -3.958 RESID 136 (M): H 7.380 7.380 8.303 -0.923 RESID 137 (S): N 118.197 118.197 116.090 2.107 RESID 137 (S): HA 4.183 4.183 4.367 -0.184 RESID 137 (S): C 174.679 174.679 176.017 -1.338 RESID 137 (S): CA 57.691 57.691 59.210 -1.519 RESID 137 (S): CB 62.156 62.156 63.090 -0.934 RESID 137 (S): H 9.002 9.002 8.265 0.737 RESID 138 (G): N 114.627 114.627 112.489 2.138 RESID 138 (G): C 170.740 170.740 173.574 -2.834 RESID 138 (G): CA 44.014 44.014 45.763 -1.749 RESID 138 (G): H 10.464 10.464 8.933 1.531 RESID 139 (T): N 112.487 112.487 113.962 -1.475 RESID 139 (T): HA 4.316 4.316 4.556 -0.240 RESID 139 (T): C 167.706 167.706 172.955 -5.249 RESID 139 (T): CA 56.872 56.872 60.092 -3.220 RESID 139 (T): CB 68.681 68.681 71.655 -2.974 RESID 139 (T): H 8.316 8.316 7.407 0.909 RESID 140 (L): N 129.766 129.766 126.274 3.492 RESID 140 (L): HA 3.541 3.541 3.983 -0.442 RESID 140 (L): C 171.936 171.936 176.137 -4.201 RESID 140 (L): CA 50.995 50.995 54.410 -3.415 RESID 140 (L): CB 35.512 35.512 41.584 -6.072 RESID 140 (L): H 7.781 7.781 7.730 0.051 RESID 141 (D): N 132.063 132.063 129.467 2.596 RESID 141 (D): HA 4.484 4.484 4.680 -0.196 RESID 141 (D): C 171.901 171.901 175.568 -3.667 RESID 141 (D): CA 51.431 51.431 53.516 -2.084 RESID 141 (D): CB 38.219 38.219 40.660 -2.441 RESID 141 (D): H 8.954 8.954 8.935 0.019 RESID 142 (L): N 122.475 122.475 123.520 -1.045 RESID 142 (L): HA 3.540 3.540 3.732 -0.192 RESID 142 (L): C 172.708 172.708 175.883 -3.175 RESID 142 (L): CA 53.629 53.629 55.606 -1.977 RESID 142 (L): CB 39.628 39.628 40.224 -0.596 RESID 142 (L): H 7.702 7.702 8.341 -0.639 RESID 143 (D): N 112.399 112.399 114.615 -2.216 RESID 143 (D): HA 4.718 4.718 4.646 0.072 RESID 143 (D): C 173.424 173.424 175.954 -2.530 RESID 143 (D): CA 50.882 50.882 53.447 -2.565 RESID 143 (D): CB 37.017 37.017 42.446 -5.429 RESID 143 (D): H 8.253 8.253 7.308 0.945 RESID 144 (N): N 120.693 120.693 118.753 1.940 RESID 144 (N): HA 4.881 4.881 4.809 0.072 RESID 144 (N): C 171.019 171.019 173.427 -2.408 RESID 144 (N): CA 49.153 49.153 53.052 -3.899 RESID 144 (N): CB 37.920 37.920 40.177 -2.257 RESID 144 (N): H 7.681 7.681 7.982 -0.301 RESID 145 (I): N 122.946 122.946 120.213 2.733 RESID 145 (I): HA 3.597 3.597 4.419 -0.822 RESID 145 (I): C 172.200 172.200 174.925 -2.725 RESID 145 (I): CA 57.637 57.637 58.833 -1.196 RESID 145 (I): CB 32.982 32.982 39.069 -6.087 RESID 145 (I): H 8.703 8.703 7.696 1.007 RESID 146 (D): N 125.274 125.274 126.873 -1.599 RESID 146 (D): HA 4.431 4.431 4.743 -0.312 RESID 146 (D): C 172.775 172.775 175.811 -3.036 RESID 146 (D): CA 53.026 53.026 55.419 -2.393 RESID 146 (D): CB 43.625 43.625 43.748 -0.123 RESID 146 (D): H 9.194 9.194 9.164 0.030 RESID 147 (S): N 108.415 108.415 112.472 -4.057 RESID 147 (S): HA 4.851 4.851 5.357 -0.506 RESID 147 (S): C 169.692 169.692 172.620 -2.928 RESID 147 (S): CA 54.325 54.325 57.364 -3.039 RESID 147 (S): CB 62.346 62.346 66.904 -4.558 RESID 147 (S): H 7.765 7.765 7.616 0.149 RESID 148 (I): N 109.704 109.704 116.052 -6.348 RESID 148 (I): HA 5.463 5.463 5.413 0.050 RESID 148 (I): C 171.705 171.705 173.939 -2.234 RESID 148 (I): CA 56.312 56.312 59.296 -2.984 RESID 148 (I): CB 38.556 38.556 41.922 -3.366 RESID 148 (I): H 7.831 7.831 8.983 -1.152 RESID 149 (H): N 118.204 118.204 121.001 -2.797 RESID 149 (H): HA 6.324 6.324 5.426 0.898 RESID 149 (H): C 174.039 174.039 174.563 -0.524 RESID 149 (H): CA 51.670 51.670 54.186 -2.516 RESID 149 (H): CB 33.792 33.792 33.501 0.291 RESID 149 (H): H 9.155 9.155 9.092 0.063 RESID 150 (F): N 116.683 116.683 123.870 -7.187 RESID 150 (F): HA 5.295 5.295 4.669 0.626 RESID 150 (F): C 172.559 172.559 174.969 -2.410 RESID 150 (F): CA 56.294 56.294 58.740 -2.446 RESID 150 (F): CB 39.053 39.053 39.898 -0.845 RESID 150 (F): H 8.623 8.623 9.168 -0.545 RESID 151 (M): N 119.683 119.683 120.332 -0.649 RESID 151 (M): HA 4.459 4.459 5.326 -0.867 RESID 151 (M): C 170.023 170.023 174.949 -4.926 RESID 151 (M): CA 51.942 51.942 54.044 -2.102 RESID 151 (M): CB 34.707 34.707 38.332 -3.625 RESID 151 (M): H 9.610 9.610 9.299 0.311 RESID 152 (Y): N 116.891 116.891 118.737 -1.846 RESID 152 (Y): HA 3.877 3.877 3.257 0.620 RESID 152 (Y): C 171.384 171.384 173.922 -2.538 RESID 152 (Y): CA 55.106 55.106 55.875 -0.769 RESID 152 (Y): CB 36.669 36.669 36.989 -0.320 RESID 152 (Y): H 6.114 6.114 8.415 -2.301 RESID 153 (A): N 121.133 121.133 126.665 -5.532 RESID 153 (A): HA 3.950 3.950 3.888 0.062 RESID 153 (A): C 173.685 173.685 176.259 -2.574 RESID 153 (A): CA 48.918 48.918 52.964 -4.045 RESID 153 (A): CB 19.782 19.782 19.908 -0.126 RESID 153 (A): H 9.909 9.909 8.223 1.686 RESID 154 (N): N 114.548 114.548 114.220 0.328 RESID 154 (N): HA 4.997 4.997 4.619 0.378 RESID 154 (N): C 173.122 173.122 175.148 -2.026 RESID 154 (N): CA 49.762 49.762 51.685 -1.923 RESID 154 (N): CB 36.515 36.515 39.614 -3.099 RESID 154 (N): H 7.961 7.961 7.694 0.267 RESID 155 (N): N 116.529 116.529 118.230 -1.701 RESID 155 (N): HA 4.729 4.729 5.058 -0.329 RESID 155 (N): C 172.429 172.429 175.311 -2.882 RESID 155 (N): CA 50.297 50.297 53.426 -3.130 RESID 155 (N): CB 35.044 35.044 37.790 -2.746 RESID 155 (N): H 8.504 8.504 8.663 -0.159 RESID 156 (K): N 119.037 119.037 119.921 -0.884 RESID 156 (K): HA 4.542 4.542 4.769 -0.227 RESID 156 (K): C 173.806 173.806 175.432 -1.626 RESID 156 (K): CA 53.672 53.672 55.181 -1.509 RESID 156 (K): CB 30.240 30.240 36.315 -6.075 RESID 156 (K): H 8.163 8.163 8.131 0.032 RESID 157 (S): N 115.687 115.687 114.654 1.033 RESID 157 (S): HA 4.846 4.846 5.066 -0.220 RESID 157 (S): C 169.662 169.662 174.042 -4.380 RESID 157 (S): CA 55.522 55.522 57.760 -2.238 RESID 157 (S): CB 62.860 62.860 65.127 -2.267 RESID 157 (S): H 8.170 8.170 8.587 -0.417 RESID 158 (G): N 108.011 108.011 108.232 -0.221 RESID 158 (G): C 168.077 168.077 171.598 -3.521 RESID 158 (G): CA 43.379 43.379 45.599 -2.220 RESID 158 (G): H 6.737 6.737 8.628 -1.891 RESID 159 (K): N 116.527 116.527 121.473 -4.946 RESID 159 (K): HA 5.322 5.322 5.353 -0.031 RESID 159 (K): C 172.738 172.738 175.515 -2.777 RESID 159 (K): CA 52.823 52.823 54.767 -1.944 RESID 159 (K): CB 34.410 34.410 34.984 -0.574 RESID 159 (K): H 7.692 7.692 8.627 -0.935 RESID 160 (F): N 121.737 121.737 120.237 1.500 RESID 160 (F): HA 5.307 5.307 5.261 0.046 RESID 160 (F): C 167.848 167.848 172.534 -4.686 RESID 160 (F): CA 53.005 53.005 55.979 -2.974 RESID 160 (F): CB 38.936 38.936 42.293 -3.357 RESID 160 (F): H 8.645 8.645 8.614 0.031 RESID 161 (V): N 119.613 119.613 113.747 5.866 RESID 161 (V): HA 5.163 5.163 5.291 -0.128 RESID 161 (V): C 170.425 170.425 174.042 -3.617 RESID 161 (V): CA 56.417 56.417 58.993 -2.576 RESID 161 (V): CB 31.741 31.741 34.823 -3.082 RESID 161 (V): H 9.139 9.139 8.936 0.203 RESID 162 (V): N 121.100 121.100 120.950 0.150 RESID 162 (V): HA 5.772 5.772 5.477 0.295 RESID 162 (V): C 170.672 170.672 173.734 -3.062 RESID 162 (V): CA 55.473 55.473 60.022 -4.549 RESID 162 (V): CB 33.586 33.586 36.382 -2.796 RESID 162 (V): H 8.260 8.260 8.532 -0.272 RESID 163 (D): N 119.011 119.011 124.194 -5.183 RESID 163 (D): HA 5.400 5.400 5.434 -0.034 RESID 163 (D): C 172.263 172.263 174.880 -2.617 RESID 163 (D): CA 49.125 49.125 52.928 -3.803 RESID 163 (D): CB 42.234 42.234 44.707 -2.473 RESID 163 (D): H 9.062 9.062 9.296 -0.234 RESID 164 (N): N 117.226 117.226 115.302 1.924 RESID 164 (N): HA 4.477 4.477 4.613 -0.136 RESID 164 (N): C 170.700 170.700 174.903 -4.203 RESID 164 (N): CA 52.415 52.415 54.601 -2.186 RESID 164 (N): CB 35.103 35.103 36.931 -1.828 RESID 164 (N): H 9.715 9.715 9.033 0.682 RESID 165 (I): N 118.386 118.386 120.660 -2.274 RESID 165 (I): HA 5.254 5.254 4.528 0.726 RESID 165 (I): C 173.072 173.072 174.994 -1.922 RESID 165 (I): CA 58.897 58.897 61.913 -3.016 RESID 165 (I): CB 34.943 34.943 37.001 -2.058 RESID 165 (I): H 8.526 8.526 7.955 0.571 RESID 166 (K): N 127.554 127.554 125.290 2.264 RESID 166 (K): HA 4.978 4.978 4.975 0.003 RESID 166 (K): C 170.066 170.066 174.585 -4.519 RESID 166 (K): CA 52.194 52.194 53.928 -1.734 RESID 166 (K): CB 34.833 34.833 36.678 -1.845 RESID 166 (K): H 9.791 9.791 9.017 0.774 RESID 167 (L): N 120.406 120.406 121.194 -0.788 RESID 167 (L): HA 4.620 4.620 4.681 -0.061 RESID 167 (L): C 173.552 173.552 176.124 -2.572 RESID 167 (L): CA 50.392 50.392 54.172 -3.780 RESID 167 (L): CB 40.368 40.368 42.456 -2.087 RESID 167 (L): H 8.376 8.376 8.608 -0.232 RESID 168 (I): N 116.200 116.200 115.217 0.983 RESID 168 (I): HA 4.806 4.806 4.961 -0.155 RESID 168 (I): C 173.581 173.581 175.553 -1.972 RESID 168 (I): CA 57.129 57.129 58.553 -1.424 RESID 168 (I): CB 38.594 38.594 42.056 -3.462 RESID 168 (I): H 8.332 8.332 8.828 -0.496 RESID 169 (G): N 113.856 113.856 110.277 3.579 RESID 169 (G): C 169.165 169.165 174.156 -4.991 RESID 169 (G): CA 42.752 42.752 43.896 -1.144 RESID 169 (G): H 8.731 8.731 8.807 -0.076 RESID 170 (A): N 123.523 123.523 121.041 2.482 RESID 170 (A): HA 4.104 4.104 4.274 -0.170 RESID 170 (A): C 175.017 175.017 178.136 -3.119 RESID 170 (A): CA 49.114 49.114 51.951 -2.837 RESID 170 (A): CB 16.804 16.804 19.598 -2.794 RESID 170 (A): H 8.240 8.240 8.257 -0.017 RESID 171 (L): N 122.226 122.226 122.840 -0.614 RESID 171 (L): HA 4.182 4.182 4.565 -0.383 RESID 171 (L): C 174.354 174.354 175.977 -1.623 RESID 171 (L): CA 52.417 52.417 54.250 -1.833 RESID 171 (L): CB 39.826 39.826 40.439 -0.613 RESID 171 (L): H 8.044 8.044 8.706 -0.662 N HA C CA CB H RESID 5 (V): 1.805 -0.288 -1.386 -1.896 -4.112 0.136 RESID 6 (G): -1.045 ----- -1.496 -2.189 ----- 0.565 RESID 7 (E): -0.919 0.280 -1.780 -2.263 -2.507 -0.493 RESID 8 (K): 0.039 -0.400 -2.918 -3.467 -2.754 -0.137 RESID 9 (M): 4.277 0.059 -3.252 -4.264 -5.637 0.276 RESID 10 (L): 9.594 -0.243 -1.872 -1.988 -3.826 0.741 RESID 11 (D): -0.625 -0.335 -3.118 -0.930 -4.640 -0.177 RESID 12 (D): 4.533 -0.067 -0.826 -3.419 -4.617 -0.482 RESID 13 (F): 1.033 -0.140 -3.558 -0.484 -4.581 0.900 RESID 14 (E): -4.028 0.524 -2.490 -5.300 -5.362 -0.400 RESID 15 (G): 1.486 ----- -2.164 -2.958 ----- 0.111 RESID 16 (V): 1.455 -0.210 -2.968 -2.947 -2.502 -0.140 RESID 17 (L): -5.532 0.083 -2.593 -3.080 -4.250 -0.276 RESID 18 (N): 5.492 -0.006 -3.385 -1.748 -2.578 0.622 RESID 19 (W): -1.839 -0.323 -1.854 -1.610 -3.350 -0.935 RESID 20 (G): 1.766 ----- -2.615 -3.474 ----- 0.403 RESID 21 (S): -6.812 0.412 -3.934 -2.531 -1.108 0.223 RESID 22 (Y): -0.303 0.109 -3.052 -2.983 -3.356 -0.103 RESID 23 (S): -6.474 -0.302 -3.149 -1.224 -4.423 -0.010 RESID 24 (G): -2.644 ----- -2.814 -2.907 ----- -0.325 RESID 25 (E): -1.381 -0.074 -3.444 -3.903 -3.508 -0.084 RESID 26 (G): 4.635 ----- -2.572 -1.944 ----- 0.067 RESID 27 (A): 0.316 0.126 -1.964 -2.729 -3.275 -0.490 RESID 28 (K): 0.107 0.039 -3.362 -3.394 -2.629 0.097 RESID 29 (V): -5.179 1.090 -4.654 -3.244 -2.901 -0.267 RESID 30 (S): -2.539 0.281 -2.756 -3.349 -0.484 0.559 RESID 31 (T): -3.276 0.619 -2.599 -4.516 -0.716 0.408 RESID 32 (K): -2.261 -0.084 -3.181 -1.777 -1.119 -0.420 RESID 33 (I): 1.865 -0.014 -2.893 -3.280 -4.139 0.108 RESID 34 (V): -1.953 -0.085 -1.752 -2.957 -0.783 -0.530 RESID 35 (S): 0.015 -0.451 -3.274 0.305 -3.027 -0.211 RESID 36 (G): -0.945 ----- -3.520 -3.963 ----- 0.959 RESID 37 (K): 11.184 -0.495 -1.658 -2.004 -3.040 0.493 RESID 38 (T): -0.826 -0.314 -2.663 -3.833 -3.198 -0.753 RESID 39 (G): ----- ----- -2.203 -2.090 ----- ----- RESID 40 (N): 6.124 -0.028 -1.914 -3.407 -2.748 1.925 RESID 41 (G): 3.978 ----- -5.507 -2.839 ----- 0.797 RESID 42 (M): -0.260 -0.482 -2.613 -2.498 -2.932 -0.628 RESID 43 (E): 3.007 -0.480 -1.988 -2.516 -3.673 0.411 RESID 44 (V): 8.674 -0.461 -2.511 -0.855 -5.787 0.370 RESID 45 (S): 2.061 0.195 -3.251 -2.701 -1.730 0.783 RESID 46 (Y): -4.271 0.812 -4.423 -5.609 -2.061 -0.153 RESID 47 (T): -1.678 -0.088 -2.309 -3.519 -2.131 0.032 RESID 48 (G): -0.681 ----- -2.316 -2.115 ----- -1.291 RESID 49 (T): -5.166 0.192 -3.326 -2.677 -1.291 0.253 RESID 50 (T): 3.329 -0.269 -2.357 -0.850 -2.493 0.002 RESID 51 (D): -0.912 -0.096 -2.894 -1.832 -4.238 0.087 RESID 52 (G): -0.732 ----- -3.099 -2.865 ----- -0.223 RESID 53 (Y): -4.466 -0.640 -4.523 -3.248 -2.251 -1.189 RESID 54 (W): -4.530 -0.410 -3.396 -3.521 -3.324 -1.208 RESID 55 (G): 1.783 ----- -3.648 -2.656 ----- -0.365 RESID 56 (T): -0.907 0.782 -2.618 -4.200 -2.400 0.581 RESID 57 (V): -1.926 0.359 -5.282 -4.875 -1.869 0.133 RESID 58 (Y): 2.902 -0.123 -1.578 -4.498 -6.737 -0.727 RESID 59 (S): 1.034 -0.650 -3.222 -0.950 -3.928 -0.144 RESID 60 (L): -2.699 -0.486 -1.974 -3.468 -2.905 -0.383 RESID 61 (P): ----- 0.025 -2.928 -2.908 -3.292 ----- RESID 62 (D): -3.378 -0.204 -3.431 -3.338 -2.455 -1.171 RESID 63 (G): 1.904 ----- -2.714 -1.694 ----- -0.357 RESID 64 (D): -4.821 0.163 -1.338 -1.869 -5.353 -0.302 RESID 65 (W): 6.014 -0.046 -3.684 -3.515 -3.061 0.733 RESID 66 (S): -3.126 -0.261 ----- -2.749 -2.529 0.552 RESID 67 (K): ----- ----- -4.092 ----- ----- ----- RESID 68 (W): 2.707 0.437 -4.881 -4.036 3.026 0.262 RESID 69 (L): ----- ----- -1.867 -1.381 0.548 ----- RESID 70 (K): 0.474 -0.578 -4.635 -4.452 -2.458 0.102 RESID 71 (I): -1.503 0.427 -5.089 -4.338 -1.328 -0.611 RESID 72 (S): 2.115 0.482 -3.047 -4.570 -1.294 0.271 RESID 73 (F): -3.843 -0.586 -3.110 -1.775 -3.460 -0.680 RESID 74 (D): -0.012 0.193 -1.364 -3.311 -4.346 -0.110 RESID 75 (I): -0.485 0.869 -1.901 -2.255 -1.297 0.380 RESID 76 (K): -1.680 0.012 -2.535 -1.213 -3.910 -0.352 RESID 77 (S): -1.198 -0.119 -2.965 -4.206 -2.313 0.351 RESID 78 (V): -0.135 -0.001 -2.708 -2.624 -1.437 -0.559 RESID 79 (D): 0.414 -0.098 -2.952 -2.777 -2.637 0.262 RESID 80 (G): -1.063 ----- -3.751 -2.891 ----- -0.037 RESID 81 (S): 0.269 0.024 -2.731 -4.227 -2.252 -0.211 RESID 82 (A): 1.316 0.217 -3.353 -1.957 -1.971 -0.082 RESID 83 (N): 0.106 0.069 -3.498 -2.768 -1.310 -0.028 RESID 84 (E): 7.046 -0.542 -4.018 -0.522 -4.035 -0.579 RESID 85 (I): -1.654 -0.277 -1.604 -1.493 -2.306 -0.188 RESID 86 (R): -5.641 -0.100 -3.128 -1.227 -2.699 0.096 RESID 87 (F): -0.417 -0.520 -4.541 -2.969 -2.708 -0.193 RESID 88 (M): 7.752 -0.281 -3.964 -3.535 -0.319 -0.337 RESID 89 (I): 0.639 -0.761 -3.484 -2.114 -2.928 -0.168 RESID 90 (A): -1.096 ----- -0.124 -3.228 -3.157 -0.613 RESID 91 (E): -4.390 -0.257 -3.200 -2.463 -2.773 -0.445 RESID 92 (K): -4.368 -0.226 -1.850 -1.852 -2.636 -0.574 RESID 93 (S): -1.016 -0.458 -1.054 -4.619 -2.453 -0.678 RESID 94 (I): -0.406 0.076 -2.689 -2.420 -2.459 0.701 RESID 95 (N): -1.373 0.091 -2.415 -4.223 -2.518 -0.006 RESID 96 (G): -1.364 ----- -3.187 -2.155 ----- -0.731 RESID 97 (V): -1.798 -0.190 -2.217 -1.913 -2.592 0.242 RESID 98 (G): -0.582 ----- -3.407 -3.111 ----- 0.021 RESID 99 (D): -3.549 -0.335 -3.994 -3.276 -4.213 0.522 RESID 100 (G): 2.864 ----- -6.034 -5.820 ----- -0.527 RESID 101 (E): 0.039 -0.962 -0.881 -0.075 -2.078 0.502 RESID 102 (H): 3.683 -0.524 -0.334 -1.338 0.921 1.106 RESID 103 (W): 1.931 -0.731 -2.014 -1.940 -4.237 -0.033 RESID 104 (V): -2.841 0.201 -0.463 -2.504 -0.533 0.453 RESID 105 (Y): -1.758 -0.286 -1.486 -0.980 -0.442 0.625 RESID 106 (S): 3.286 -0.462 -2.606 0.094 -4.604 -0.278 RESID 107 (I): 2.468 0.076 -2.298 -2.270 -1.651 -0.283 RESID 108 (T): 5.214 -0.202 -2.451 -2.261 -2.288 0.517 RESID 109 (P): ----- -0.379 -4.432 -3.079 -2.885 ----- RESID 110 (D): 6.898 0.155 -2.405 -2.504 -3.430 0.776 RESID 111 (S): -2.198 -0.297 -2.145 -1.249 -2.910 -0.142 RESID 112 (S): 1.830 0.120 -2.832 -3.055 -2.737 0.341 RESID 113 (W): -1.571 -0.210 -2.253 -1.323 -2.882 -0.324 RESID 114 (K): -1.565 -0.054 -3.489 -1.311 -0.644 -0.545 RESID 115 (T): 2.677 0.376 -2.631 -3.180 -2.514 0.034 RESID 116 (I): 2.280 -0.197 -3.724 -2.610 -1.561 0.448 RESID 117 (E): -1.723 -0.241 -2.394 -3.565 -1.777 0.067 RESID 118 (I): 3.288 -0.273 -2.080 -2.636 -3.975 0.518 RESID 119 (P): ----- -0.608 -0.757 -3.998 -2.982 ----- RESID 120 (F): 9.457 0.777 -1.283 -1.270 -1.348 -0.025 RESID 121 (S): -4.590 0.079 -2.244 -3.129 -2.909 0.246 RESID 122 (S): 1.069 0.445 -2.135 -1.528 -1.183 0.481 RESID 123 (F): -1.331 -0.537 -2.552 -1.186 -1.740 0.040 RESID 124 (R): -0.635 0.074 -2.830 -3.101 -3.823 -0.017 RESID 125 (R): 4.605 -1.227 -1.495 -1.336 -3.062 0.187 RESID 126 (R): 1.835 -0.545 -1.633 -0.292 -0.062 -0.624 RESID 127 (L): -3.517 0.154 -1.923 -4.163 -0.730 -0.028 RESID 128 (D): -0.893 -0.185 -3.456 -2.785 -5.049 0.744 RESID 129 (Y): -1.028 -0.635 -4.072 -0.951 -1.352 -0.701 RESID 130 (Q): -5.355 -1.019 -3.430 -2.665 -2.241 -2.184 RESID 132 (P): ----- -0.088 -2.029 -2.400 -3.268 ----- RESID 133 (G): -4.819 ----- -2.375 -1.648 ----- 0.299 RESID 134 (Q): -4.717 -0.018 -2.380 -1.903 -4.313 -0.402 RESID 135 (D): -5.537 -0.357 -1.615 -3.092 -5.348 0.240 RESID 136 (M): -5.888 -0.905 -2.524 -1.282 -3.958 -0.923 RESID 137 (S): 2.107 -0.184 -1.338 -1.519 -0.934 0.737 RESID 138 (G): 2.138 ----- -2.834 -1.749 ----- 1.531 RESID 139 (T): -1.475 -0.240 -5.249 -3.220 -2.974 0.909 RESID 140 (L): 3.492 -0.442 -4.201 -3.415 -6.072 0.051 RESID 141 (D): 2.596 -0.196 -3.667 -2.084 -2.441 0.019 RESID 142 (L): -1.045 -0.192 -3.175 -1.977 -0.596 -0.639 RESID 143 (D): -2.216 0.072 -2.530 -2.565 -5.429 0.945 RESID 144 (N): 1.940 0.072 -2.408 -3.899 -2.257 -0.301 RESID 145 (I): 2.733 -0.822 -2.725 -1.196 -6.087 1.007 RESID 146 (D): -1.599 -0.312 -3.036 -2.393 -0.123 0.030 RESID 147 (S): -4.057 -0.506 -2.928 -3.039 -4.558 0.149 RESID 148 (I): -6.348 0.050 -2.234 -2.984 -3.366 -1.152 RESID 149 (H): -2.797 0.898 -0.524 -2.516 0.291 0.063 RESID 150 (F): -7.187 0.626 -2.410 -2.446 -0.845 -0.545 RESID 151 (M): -0.649 -0.867 -4.926 -2.102 -3.625 0.311 RESID 152 (Y): -1.846 0.620 -2.538 -0.769 -0.320 -2.301 RESID 153 (A): -5.532 0.062 -2.574 -4.045 -0.126 1.686 RESID 154 (N): 0.328 0.378 -2.026 -1.923 -3.099 0.267 RESID 155 (N): -1.701 -0.329 -2.882 -3.130 -2.746 -0.159 RESID 156 (K): -0.884 -0.227 -1.626 -1.509 -6.075 0.032 RESID 157 (S): 1.033 -0.220 -4.380 -2.238 -2.267 -0.417 RESID 158 (G): -0.221 ----- -3.521 -2.220 ----- -1.891 RESID 159 (K): -4.946 -0.031 -2.777 -1.944 -0.574 -0.935 RESID 160 (F): 1.500 0.046 -4.686 -2.974 -3.357 0.031 RESID 161 (V): 5.866 -0.128 -3.617 -2.576 -3.082 0.203 RESID 162 (V): 0.150 0.295 -3.062 -4.549 -2.796 -0.272 RESID 163 (D): -5.183 -0.034 -2.617 -3.803 -2.473 -0.234 RESID 164 (N): 1.924 -0.136 -4.203 -2.186 -1.828 0.682 RESID 165 (I): -2.274 0.726 -1.922 -3.016 -2.058 0.571 RESID 166 (K): 2.264 0.003 -4.519 -1.734 -1.845 0.774 RESID 167 (L): -0.788 -0.061 -2.572 -3.780 -2.087 -0.232 RESID 168 (I): 0.983 -0.155 -1.972 -1.424 -3.462 -0.496 RESID 169 (G): 3.579 ----- -4.991 -1.144 ----- -0.076 RESID 170 (A): 2.482 -0.170 -3.119 -2.837 -2.794 -0.017 RESID 171 (L): -0.614 -0.383 -1.623 -1.833 -0.613 -0.662 DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 160 Average Difference: 0.181 +/- 3.473 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 184 Average Difference: 0.129 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 3.006 ppm Count: 166 Average Difference: 2.812 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 2.832 ppm Count: 166 Average Difference: 2.597 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 3.065 ppm Count: 146 Average Difference: 2.642 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 160 Average Difference: 0.024 +/- 0.626 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 127.542 -8.631 RESID 2 (A): HA 4.038 4.038 4.693 -0.655 RESID 2 (A): C 173.886 173.886 176.960 -3.074 RESID 2 (A): CA 48.021 48.021 51.865 -3.844 RESID 2 (A): CB 19.688 19.688 20.367 -0.679 RESID 2 (A): H 9.493 9.493 8.700 0.793 RESID 5 (V): N 119.415 119.415 120.412 -0.997 RESID 5 (V): HA 4.069 4.069 3.963 0.106 RESID 5 (V): C 173.798 173.798 175.743 -1.945 RESID 5 (V): CA 59.682 59.682 64.069 -4.387 RESID 5 (V): CB 29.997 29.997 31.796 -1.799 RESID 5 (V): H 7.656 7.656 8.296 -0.640 RESID 6 (G): N 112.487 112.487 114.965 -2.478 RESID 6 (G): C 170.516 170.516 172.190 -1.674 RESID 6 (G): CA 43.067 43.067 44.757 -1.690 RESID 6 (G): H 8.680 8.680 8.200 0.480 RESID 7 (E): N 117.326 117.326 121.585 -4.259 RESID 7 (E): HA 5.244 5.244 4.661 0.583 RESID 7 (E): C 172.529 172.529 175.083 -2.554 RESID 7 (E): CA 52.023 52.023 55.041 -3.018 RESID 7 (E): CB 31.125 31.125 31.760 -0.635 RESID 7 (E): H 7.947 7.947 8.297 -0.350 RESID 8 (K): N 122.590 122.590 123.655 -1.065 RESID 8 (K): HA 4.168 4.168 4.724 -0.556 RESID 8 (K): C 171.730 171.730 174.913 -3.183 RESID 8 (K): CA 52.385 52.385 55.053 -2.668 RESID 8 (K): CB 32.800 32.800 36.255 -3.455 RESID 8 (K): H 8.231 8.231 8.698 -0.467 RESID 9 (M): N 128.561 128.561 123.073 5.488 RESID 9 (M): HA 4.307 4.307 4.433 -0.126 RESID 9 (M): C 172.803 172.803 175.301 -2.498 RESID 9 (M): CA 52.889 52.889 56.779 -3.890 RESID 9 (M): CB 27.937 27.937 33.078 -5.141 RESID 9 (M): H 8.911 8.911 8.785 0.126 RESID 10 (L): N 129.819 129.819 118.461 11.358 RESID 10 (L): HA 4.529 4.529 4.685 -0.156 RESID 10 (L): C 174.825 174.825 176.374 -1.549 RESID 10 (L): CA 53.397 53.397 55.286 -1.889 RESID 10 (L): CB 40.054 40.054 43.858 -3.804 RESID 10 (L): H 9.648 9.648 8.762 0.886 RESID 11 (D): N 115.392 115.392 117.146 -1.754 RESID 11 (D): HA 4.544 4.544 4.821 -0.277 RESID 11 (D): C 170.600 170.600 173.709 -3.109 RESID 11 (D): CA 53.030 53.030 53.808 -0.778 RESID 11 (D): CB 39.845 39.845 43.889 -4.044 RESID 11 (D): H 7.998 7.998 7.735 0.263 RESID 12 (D): N 124.013 124.013 120.971 3.042 RESID 12 (D): HA 4.660 4.660 4.715 -0.055 RESID 12 (D): C 174.882 174.882 176.277 -1.395 RESID 12 (D): CA 50.115 50.115 52.849 -2.734 RESID 12 (D): CB 37.821 37.821 41.805 -3.984 RESID 12 (D): H 7.883 7.883 8.553 -0.670 RESID 13 (F): N 117.201 117.201 115.832 1.369 RESID 13 (F): HA 4.053 4.053 4.196 -0.143 RESID 13 (F): C 171.859 171.859 175.866 -4.007 RESID 13 (F): CA 58.666 58.666 59.495 -0.829 RESID 13 (F): CB 31.854 31.854 36.852 -4.997 RESID 13 (F): H 9.163 9.163 7.521 1.642 RESID 14 (E): N 112.860 112.860 119.488 -6.628 RESID 14 (E): HA 4.851 4.851 4.347 0.504 RESID 14 (E): C 175.090 175.090 176.828 -1.738 RESID 14 (E): CA 51.695 51.695 56.662 -4.967 RESID 14 (E): CB 24.660 24.660 28.553 -3.893 RESID 14 (E): H 7.999 7.999 8.459 -0.460 RESID 15 (G): N 110.114 110.114 107.680 2.434 RESID 15 (G): C 171.456 171.456 172.823 -1.367 RESID 15 (G): CA 41.552 41.552 44.978 -3.426 RESID 15 (G): H 7.933 7.933 7.774 0.159 RESID 16 (V): N 121.850 121.850 119.783 2.067 RESID 16 (V): HA 4.038 4.038 4.242 -0.204 RESID 16 (V): C 172.975 172.975 176.457 -3.482 RESID 16 (V): CA 59.093 59.093 61.976 -2.883 RESID 16 (V): CB 29.945 29.945 32.784 -2.839 RESID 16 (V): H 8.122 8.122 8.169 -0.047 RESID 17 (L): N 124.314 124.314 129.494 -5.180 RESID 17 (L): HA 4.663 4.663 4.500 0.163 RESID 17 (L): C 174.567 174.567 176.647 -2.080 RESID 17 (L): CA 52.524 52.524 55.848 -3.324 RESID 17 (L): CB 38.660 38.660 42.526 -3.866 RESID 17 (L): H 8.406 8.406 8.546 -0.140 RESID 18 (N): N 127.412 127.412 123.498 3.914 RESID 18 (N): HA 4.871 4.871 4.839 0.032 RESID 18 (N): C 171.344 171.344 173.655 -2.311 RESID 18 (N): CA 50.842 50.842 52.587 -1.745 RESID 18 (N): CB 36.763 36.763 39.138 -2.375 RESID 18 (N): H 9.816 9.816 9.153 0.663 RESID 19 (W): N 119.781 119.781 119.664 0.117 RESID 19 (W): HA 4.839 4.839 5.288 -0.449 RESID 19 (W): C 174.849 174.849 176.516 -1.667 RESID 19 (W): CA 55.103 55.103 56.491 -1.388 RESID 19 (W): CB 27.089 27.089 32.069 -4.980 RESID 19 (W): H 6.885 6.885 7.964 -1.079 RESID 20 (G): N 113.314 113.314 110.533 2.781 RESID 20 (G): C 171.151 171.151 173.914 -2.763 RESID 20 (G): CA 40.888 40.888 44.404 -3.516 RESID 20 (G): H 9.462 9.462 9.180 0.282 RESID 21 (S): N 115.038 115.038 121.520 -6.482 RESID 21 (S): HA 5.475 5.475 5.299 0.176 RESID 21 (S): C 170.160 170.160 173.761 -3.601 RESID 21 (S): CA 55.822 55.822 57.442 -1.620 RESID 21 (S): CB 63.809 63.809 66.016 -2.207 RESID 21 (S): H 8.859 8.859 8.593 0.266 RESID 22 (Y): N 118.021 118.021 119.672 -1.651 RESID 22 (Y): HA 5.101 5.101 4.958 0.143 RESID 22 (Y): C 170.458 170.458 173.188 -2.730 RESID 22 (Y): CA 53.421 53.421 57.049 -3.628 RESID 22 (Y): CB 37.562 37.562 40.308 -2.746 RESID 22 (Y): H 8.649 8.649 8.780 -0.131 RESID 23 (S): N 109.482 109.482 115.400 -5.918 RESID 23 (S): HA 4.678 4.678 5.016 -0.338 RESID 23 (S): C 169.706 169.706 173.876 -4.170 RESID 23 (S): CA 55.522 55.522 56.643 -1.121 RESID 23 (S): CB 62.032 62.032 66.757 -4.725 RESID 23 (S): H 8.313 8.313 8.216 0.097 RESID 24 (G): N 103.259 103.259 108.153 -4.894 RESID 24 (G): C 170.001 170.001 175.020 -5.019 RESID 24 (G): CA 42.577 42.577 44.108 -1.531 RESID 24 (G): H 7.126 7.126 8.056 -0.930 RESID 25 (E): N 116.189 116.189 120.157 -3.968 RESID 25 (E): HA 3.900 3.900 4.283 -0.383 RESID 25 (E): C 173.537 173.537 175.873 -2.336 RESID 25 (E): CA 53.365 53.365 56.961 -3.596 RESID 25 (E): CB 24.862 24.862 26.973 -2.111 RESID 25 (E): H 8.893 8.893 8.867 0.026 RESID 26 (G): N 106.643 106.643 107.701 -1.058 RESID 26 (G): C 171.415 171.415 173.629 -2.214 RESID 26 (G): CA 42.936 42.936 45.214 -2.277 RESID 26 (G): H 8.354 8.354 7.967 0.387 RESID 27 (A): N 123.381 123.381 124.638 -1.257 RESID 27 (A): HA 4.460 4.460 4.297 0.163 RESID 27 (A): C 174.027 174.027 175.954 -1.927 RESID 27 (A): CA 49.327 49.327 52.386 -3.059 RESID 27 (A): CB 17.239 17.239 19.973 -2.734 RESID 27 (A): H 6.985 6.985 8.229 -1.244 RESID 28 (K): N 117.403 117.403 119.727 -2.324 RESID 28 (K): HA 4.670 4.670 4.815 -0.145 RESID 28 (K): C 171.111 171.111 174.788 -3.677 RESID 28 (K): CA 52.179 52.179 55.465 -3.286 RESID 28 (K): CB 34.430 34.430 37.100 -2.670 RESID 28 (K): H 8.514 8.514 8.409 0.105 RESID 29 (V): N 117.856 117.856 123.092 -5.236 RESID 29 (V): HA 5.059 5.059 4.252 0.807 RESID 29 (V): C 169.490 169.490 173.729 -4.239 RESID 29 (V): CA 56.865 56.865 60.016 -3.151 RESID 29 (V): CB 31.220 31.220 34.189 -2.969 RESID 29 (V): H 8.222 8.222 8.143 0.079 RESID 30 (S): N 120.606 120.606 120.127 0.479 RESID 30 (S): HA 4.782 4.782 4.549 0.233 RESID 30 (S): C 170.056 170.056 172.188 -2.132 RESID 30 (S): CA 54.210 54.210 57.878 -3.668 RESID 30 (S): CB 62.973 62.973 63.868 -0.895 RESID 30 (S): H 8.616 8.616 7.869 0.747 RESID 31 (T): N 112.519 112.519 120.337 -7.818 RESID 31 (T): HA 5.458 5.458 5.036 0.422 RESID 31 (T): C 171.658 171.658 172.675 -1.017 RESID 31 (T): CA 55.997 55.997 60.624 -4.627 RESID 31 (T): CB 69.505 69.505 70.098 -0.593 RESID 31 (T): H 8.289 8.289 8.182 0.107 RESID 32 (K): N 119.281 119.281 124.973 -5.692 RESID 32 (K): HA 4.516 4.516 4.602 -0.086 RESID 32 (K): C 171.474 171.474 174.546 -3.072 RESID 32 (K): CA 52.702 52.702 54.726 -2.024 RESID 32 (K): CB 33.801 33.801 34.286 -0.485 RESID 32 (K): H 8.338 8.338 8.215 0.123 RESID 33 (I): N 124.191 124.191 122.914 1.277 RESID 33 (I): HA 4.784 4.784 4.723 0.061 RESID 33 (I): C 173.484 173.484 176.484 -3.000 RESID 33 (I): CA 57.117 57.117 60.762 -3.645 RESID 33 (I): CB 33.215 33.215 36.889 -3.674 RESID 33 (I): H 8.600 8.600 8.515 0.085 RESID 34 (V): N 121.673 121.673 124.018 -2.345 RESID 34 (V): HA 4.634 4.634 4.646 -0.013 RESID 34 (V): C 172.431 172.431 175.105 -2.674 RESID 34 (V): CA 56.386 56.386 59.219 -2.833 RESID 34 (V): CB 33.771 33.771 34.523 -0.752 RESID 34 (V): H 8.290 8.290 8.869 -0.579 RESID 35 (S): N 115.567 115.567 116.359 -0.792 RESID 35 (S): HA 4.383 4.383 4.831 -0.448 RESID 35 (S): C 171.802 171.802 175.218 -3.416 RESID 35 (S): CA 58.272 58.272 59.702 -1.429 RESID 35 (S): CB 60.316 60.316 63.345 -3.029 RESID 35 (S): H 8.211 8.211 8.418 -0.207 RESID 36 (G): N 113.901 113.901 110.257 3.644 RESID 36 (G): C 170.141 170.141 172.524 -2.383 RESID 36 (G): CA 40.427 40.427 44.329 -3.902 RESID 36 (G): H 9.139 9.139 8.454 0.685 RESID 37 (K): N 129.295 129.295 118.135 11.160 RESID 37 (K): HA 3.157 3.157 3.611 -0.454 RESID 37 (K): C 174.767 174.767 176.013 -1.246 RESID 37 (K): CA 55.258 55.258 57.672 -2.414 RESID 37 (K): CB 29.133 29.133 31.965 -2.832 RESID 37 (K): H 8.397 8.397 7.853 0.544 RESID 38 (T): N 109.702 109.702 111.468 -1.766 RESID 38 (T): HA 4.187 4.187 4.463 -0.276 RESID 38 (T): C 171.554 171.554 174.184 -2.630 RESID 38 (T): CA 56.978 56.978 60.580 -3.602 RESID 38 (T): CB 67.587 67.587 69.730 -2.143 RESID 38 (T): H 7.329 7.329 8.049 -0.720 RESID 39 (G): C 172.157 172.157 174.394 -2.237 RESID 39 (G): CA 43.730 43.730 46.604 -2.874 RESID 40 (N): N 129.447 129.447 123.487 5.960 RESID 40 (N): HA 5.328 5.328 5.373 -0.045 RESID 40 (N): C 173.472 173.472 175.923 -2.451 RESID 40 (N): CA 50.075 50.075 52.328 -2.253 RESID 40 (N): CB 37.921 37.921 39.843 -1.922 RESID 40 (N): H 10.806 10.806 8.222 2.584 RESID 41 (G): N 111.071 111.071 106.860 4.211 RESID 41 (G): C 166.402 166.402 171.968 -5.566 RESID 41 (G): CA 41.543 41.543 44.607 -3.064 RESID 41 (G): H 9.527 9.527 8.892 0.635 RESID 42 (M): N 118.852 118.852 119.265 -0.413 RESID 42 (M): HA 4.664 4.664 4.899 -0.234 RESID 42 (M): C 170.893 170.893 173.766 -2.873 RESID 42 (M): CA 51.269 51.269 53.781 -2.512 RESID 42 (M): CB 33.077 33.077 35.543 -2.466 RESID 42 (M): H 7.365 7.365 8.307 -0.942 RESID 43 (E): N 128.010 128.010 125.701 2.309 RESID 43 (E): HA 4.660 4.660 5.186 -0.526 RESID 43 (E): C 172.450 172.450 174.562 -2.112 RESID 43 (E): CA 51.351 51.351 54.061 -2.710 RESID 43 (E): CB 30.098 30.098 33.405 -3.307 RESID 43 (E): H 9.209 9.209 8.430 0.779 RESID 44 (V): N 131.323 131.323 123.799 7.524 RESID 44 (V): HA 4.158 4.158 4.557 -0.399 RESID 44 (V): C 171.459 171.459 174.470 -3.011 RESID 44 (V): CA 58.082 58.082 59.831 -1.749 RESID 44 (V): CB 28.634 28.634 34.269 -5.635 RESID 44 (V): H 8.875 8.875 8.773 0.102 RESID 45 (S): N 120.580 120.580 121.690 -1.110 RESID 45 (S): HA 4.765 4.765 4.476 0.289 RESID 45 (S): C 170.275 170.275 173.032 -2.757 RESID 45 (S): CA 53.422 53.422 57.630 -4.208 RESID 45 (S): CB 61.255 61.255 63.169 -1.914 RESID 45 (S): H 8.367 8.367 8.622 -0.255 RESID 46 (Y): N 123.307 123.307 126.652 -3.345 RESID 46 (Y): HA 5.102 5.102 4.608 0.494 RESID 46 (Y): C 171.426 171.426 175.636 -4.210 RESID 46 (Y): CA 52.054 52.054 56.953 -4.899 RESID 46 (Y): CB 37.217 37.217 39.328 -2.111 RESID 46 (Y): H 8.334 8.334 8.821 -0.487 RESID 47 (T): N 118.464 118.464 120.835 -2.371 RESID 47 (T): HA 4.588 4.588 4.632 -0.044 RESID 47 (T): C 171.383 171.383 174.453 -3.070 RESID 47 (T): CA 57.858 57.858 61.564 -3.706 RESID 47 (T): CB 68.591 68.591 70.053 -1.462 RESID 47 (T): H 8.787 8.787 8.955 -0.168 RESID 48 (G): N 112.382 112.382 113.612 -1.230 RESID 48 (G): C 170.390 170.390 172.590 -2.200 RESID 48 (G): CA 42.053 42.053 43.930 -1.877 RESID 48 (G): H 7.539 7.539 8.499 -0.960 RESID 49 (T): N 106.661 106.661 109.068 -2.407 RESID 49 (T): HA 4.706 4.706 4.524 0.182 RESID 49 (T): C 172.345 172.345 175.607 -3.262 RESID 49 (T): CA 57.111 57.111 60.495 -3.384 RESID 49 (T): CB 69.501 69.501 70.979 -1.478 RESID 49 (T): H 7.897 7.897 7.409 0.488 RESID 50 (T): N 118.387 118.387 114.941 3.446 RESID 50 (T): HA 3.909 3.909 4.120 -0.211 RESID 50 (T): C 172.491 172.491 174.791 -2.300 RESID 50 (T): CA 64.451 64.451 65.992 -1.541 RESID 50 (T): CB 66.225 66.225 68.744 -2.519 RESID 50 (T): H 8.739 8.739 8.566 0.173 RESID 51 (D): N 117.881 117.881 119.300 -1.419 RESID 51 (D): HA 4.800 4.800 4.722 0.078 RESID 51 (D): C 172.713 172.713 176.119 -3.406 RESID 51 (D): CA 52.027 52.027 52.779 -0.751 RESID 51 (D): CB 38.434 38.434 41.071 -2.637 RESID 51 (D): H 8.562 8.562 8.082 0.480 RESID 52 (G): N 107.214 107.214 108.418 -1.204 RESID 52 (G): C 169.555 169.555 172.363 -2.808 RESID 52 (G): CA 42.765 42.765 45.554 -2.789 RESID 52 (G): H 7.486 7.486 7.798 -0.312 RESID 53 (Y): N 112.696 112.696 118.311 -5.615 RESID 53 (Y): HA 3.384 3.384 4.087 -0.703 RESID 53 (Y): C 168.920 168.920 173.191 -4.271 RESID 53 (Y): CA 51.826 51.826 54.929 -3.103 RESID 53 (Y): CB 38.843 38.843 40.824 -1.981 RESID 53 (Y): H 6.745 6.745 8.135 -1.390 RESID 54 (W): N 112.565 112.565 117.608 -5.043 RESID 54 (W): HA 5.176 5.176 5.460 -0.284 RESID 54 (W): C 170.886 170.886 174.436 -3.550 RESID 54 (W): CA 52.083 52.083 56.034 -3.951 RESID 54 (W): CB 29.623 29.623 32.788 -3.165 RESID 54 (W): H 6.210 6.210 8.294 -2.084 RESID 55 (G): N 108.401 108.401 106.242 2.159 RESID 55 (G): C 167.661 167.661 171.468 -3.807 RESID 55 (G): CA 43.201 43.201 45.881 -2.680 RESID 55 (G): H 8.512 8.512 8.806 -0.294 RESID 56 (T): N 113.411 113.411 116.105 -2.694 RESID 56 (T): HA 5.692 5.692 4.997 0.695 RESID 56 (T): C 170.091 170.091 173.056 -2.965 RESID 56 (T): CA 56.843 56.843 62.416 -5.573 RESID 56 (T): CB 68.755 68.755 72.209 -3.454 RESID 56 (T): H 9.346 9.346 8.431 0.915 RESID 57 (V): N 123.444 123.444 125.405 -1.961 RESID 57 (V): HA 5.286 5.286 4.872 0.414 RESID 57 (V): C 168.948 168.948 173.992 -5.044 RESID 57 (V): CA 55.687 55.687 60.985 -5.298 RESID 57 (V): CB 33.066 33.066 35.576 -2.510 RESID 57 (V): H 8.773 8.773 9.146 -0.373 RESID 58 (Y): N 130.962 130.962 127.776 3.186 RESID 58 (Y): HA 4.399 4.399 4.494 -0.095 RESID 58 (Y): C 171.811 171.811 173.805 -1.994 RESID 58 (Y): CA 50.946 50.946 55.858 -4.912 RESID 58 (Y): CB 34.494 34.494 41.188 -6.694 RESID 58 (Y): H 8.446 8.446 8.938 -0.492 RESID 59 (S): N 122.943 122.943 121.996 0.947 RESID 59 (S): HA 4.106 4.106 4.606 -0.500 RESID 59 (S): C 170.628 170.628 173.526 -2.898 RESID 59 (S): CA 55.201 55.201 57.130 -1.929 RESID 59 (S): CB 59.629 59.629 63.541 -3.912 RESID 59 (S): H 8.134 8.134 8.120 0.014 RESID 60 (L): N 127.052 127.052 128.790 -1.738 RESID 60 (L): HA 3.962 3.962 4.547 -0.585 RESID 60 (L): C 174.212 174.212 176.183 -1.971 RESID 60 (L): CA 49.918 49.918 53.835 -3.917 RESID 60 (L): CB 39.095 39.095 41.833 -2.738 RESID 60 (L): H 7.663 7.663 8.193 -0.530 RESID 61 (P): HA 4.356 4.356 4.294 0.062 RESID 61 (P): C 173.235 173.235 175.741 -2.506 RESID 61 (P): CA 61.138 61.138 64.397 -3.259 RESID 61 (P): CB 29.071 29.071 32.112 -3.041 RESID 62 (D): N 115.716 115.716 114.965 0.751 RESID 62 (D): HA 4.601 4.601 4.616 -0.015 RESID 62 (D): C 172.630 172.630 174.913 -2.283 RESID 62 (D): CA 50.488 50.488 52.426 -1.938 RESID 62 (D): CB 39.854 39.854 42.775 -2.921 RESID 62 (D): H 6.803 6.803 7.765 -0.962 RESID 63 (G): N 112.661 112.661 107.351 5.310 RESID 63 (G): C 170.109 170.109 173.186 -3.077 RESID 63 (G): CA 42.805 42.805 44.406 -1.601 RESID 63 (G): H 8.317 8.317 8.371 -0.054 RESID 64 (D): N 114.863 114.863 121.098 -6.235 RESID 64 (D): HA 5.097 5.097 4.558 0.539 RESID 64 (D): C 174.212 174.212 176.017 -1.805 RESID 64 (D): CA 49.918 49.918 52.784 -2.866 RESID 64 (D): CB 36.885 36.885 40.398 -3.513 RESID 64 (D): H 7.648 7.648 7.768 -0.120 RESID 65 (W): N 130.890 130.890 120.046 10.844 RESID 65 (W): HA 5.181 5.181 4.939 0.242 RESID 65 (W): C 173.655 173.655 174.809 -1.154 RESID 65 (W): CA 51.834 51.834 55.136 -3.302 RESID 65 (W): CB 26.485 26.485 27.398 -0.913 RESID 65 (W): H 9.555 9.555 6.870 2.685 RESID 66 (S): N 113.932 113.932 116.591 -2.659 RESID 66 (S): HA 3.824 3.824 4.463 -0.639 RESID 66 (S): CA 59.471 59.471 57.121 2.350 RESID 66 (S): CB 60.352 60.352 64.162 -3.810 RESID 66 (S): H 8.376 8.376 7.630 0.746 RESID 67 (K): C 172.533 172.533 176.464 -3.931 RESID 68 (W): N 121.153 121.153 118.270 2.883 RESID 68 (W): HA 4.920 4.920 4.818 0.102 RESID 68 (W): C 171.727 171.727 175.273 -3.546 RESID 68 (W): CA 53.278 53.278 57.033 -3.755 RESID 68 (W): CB 33.263 33.263 30.811 2.452 RESID 68 (W): H 7.864 7.864 7.987 -0.123 RESID 69 (L): C 175.012 175.012 176.275 -1.263 RESID 69 (L): CA 53.408 53.408 53.594 -0.186 RESID 69 (L): CB 43.978 43.978 45.153 -1.175 RESID 70 (K): N 117.211 117.211 119.021 -1.810 RESID 70 (K): HA 4.200 4.200 4.703 -0.503 RESID 70 (K): C 169.739 169.739 174.819 -5.080 RESID 70 (K): CA 50.494 50.494 54.411 -3.917 RESID 70 (K): CB 34.661 34.661 35.842 -1.181 RESID 70 (K): H 8.154 8.154 8.925 -0.771 RESID 71 (I): N 118.421 118.421 119.327 -0.906 RESID 71 (I): HA 5.020 5.020 4.924 0.096 RESID 71 (I): C 169.064 169.064 173.958 -4.894 RESID 71 (I): CA 55.070 55.070 58.588 -3.518 RESID 71 (I): CB 39.510 39.510 41.835 -2.325 RESID 71 (I): H 7.637 7.637 8.322 -0.685 RESID 72 (S): N 120.731 120.731 119.055 1.676 RESID 72 (S): HA 5.685 5.685 5.603 0.082 RESID 72 (S): C 170.043 170.043 173.447 -3.404 RESID 72 (S): CA 52.116 52.116 56.351 -4.235 RESID 72 (S): CB 63.663 63.663 66.488 -2.825 RESID 72 (S): H 9.067 9.067 9.098 -0.031 RESID 73 (F): N 117.217 117.217 116.375 0.842 RESID 73 (F): HA 5.145 5.145 5.716 -0.571 RESID 73 (F): C 170.129 170.129 173.788 -3.659 RESID 73 (F): CA 53.597 53.597 55.688 -2.091 RESID 73 (F): CB 38.407 38.407 42.018 -3.611 RESID 73 (F): H 7.912 7.912 8.457 -0.545 RESID 74 (D): N 119.911 119.911 119.961 -0.050 RESID 74 (D): HA 5.960 5.960 5.749 0.211 RESID 74 (D): C 173.482 173.482 175.019 -1.537 RESID 74 (D): CA 50.670 50.670 54.112 -3.442 RESID 74 (D): CB 41.225 41.225 44.815 -3.590 RESID 74 (D): H 8.827 8.827 9.014 -0.187 RESID 75 (I): N 121.069 121.069 122.437 -1.368 RESID 75 (I): HA 6.067 6.067 5.357 0.710 RESID 75 (I): C 171.095 171.095 173.250 -2.155 RESID 75 (I): CA 57.461 57.461 59.669 -2.208 RESID 75 (I): CB 41.564 41.564 42.448 -0.884 RESID 75 (I): H 9.550 9.550 8.979 0.571 RESID 76 (K): N 124.463 124.463 125.621 -1.158 RESID 76 (K): HA 4.633 4.633 4.634 -0.001 RESID 76 (K): C 172.004 172.004 174.373 -2.369 RESID 76 (K): CA 53.150 53.150 54.370 -1.220 RESID 76 (K): CB 32.389 32.389 36.405 -4.016 RESID 76 (K): H 8.274 8.274 8.744 -0.470 RESID 77 (S): N 119.033 119.033 116.265 2.768 RESID 77 (S): HA 4.603 4.603 4.642 -0.039 RESID 77 (S): C 172.505 172.505 174.983 -2.478 RESID 77 (S): CA 54.728 54.728 58.899 -4.171 RESID 77 (S): CB 61.565 61.565 64.093 -2.527 RESID 77 (S): H 9.149 9.149 8.642 0.507 RESID 78 (V): N 119.790 119.790 118.017 1.773 RESID 78 (V): HA 4.182 4.182 4.338 -0.156 RESID 78 (V): C 172.726 172.726 175.433 -2.707 RESID 78 (V): CA 59.438 59.438 61.863 -2.425 RESID 78 (V): CB 29.979 29.979 32.367 -2.388 RESID 78 (V): H 7.955 7.955 8.128 -0.173 RESID 79 (D): N 119.326 119.326 120.401 -1.075 RESID 79 (D): HA 4.548 4.548 4.759 -0.211 RESID 79 (D): C 174.036 174.036 176.488 -2.452 RESID 79 (D): CA 50.812 50.812 53.745 -2.933 RESID 79 (D): CB 38.852 38.852 41.428 -2.576 RESID 79 (D): H 8.067 8.067 7.564 0.503 RESID 80 (G): N 108.328 108.328 107.802 0.526 RESID 80 (G): C 171.629 171.629 175.067 -3.438 RESID 80 (G): CA 42.838 42.838 45.470 -2.632 RESID 80 (G): H 8.210 8.210 8.236 -0.026 RESID 81 (S): N 116.160 116.160 115.720 0.440 RESID 81 (S): HA 4.377 4.377 4.445 -0.068 RESID 81 (S): C 171.425 171.425 174.844 -3.419 RESID 81 (S): CA 55.327 55.327 58.386 -3.059 RESID 81 (S): CB 61.781 61.781 64.004 -2.223 RESID 81 (S): H 8.026 8.026 7.635 0.391 RESID 82 (A): N 128.179 128.179 129.049 -0.870 RESID 82 (A): HA 4.808 4.808 4.592 0.216 RESID 82 (A): C 173.052 173.052 176.507 -3.455 RESID 82 (A): CA 48.797 48.797 50.617 -1.821 RESID 82 (A): CB 16.231 16.231 19.144 -2.913 RESID 82 (A): H 8.575 8.575 8.453 0.122 RESID 83 (N): N 119.957 119.957 119.209 0.748 RESID 83 (N): HA 4.863 4.863 4.605 0.258 RESID 83 (N): C 170.563 170.563 174.861 -4.298 RESID 83 (N): CA 50.517 50.517 53.852 -3.335 RESID 83 (N): CB 38.523 38.523 39.286 -0.763 RESID 83 (N): H 8.181 8.181 7.908 0.273 RESID 84 (E): N 127.466 127.466 121.787 5.679 RESID 84 (E): HA 4.505 4.505 4.575 -0.070 RESID 84 (E): C 171.338 171.338 176.598 -5.260 RESID 84 (E): CA 54.564 54.564 56.358 -1.794 RESID 84 (E): CB 28.437 28.437 30.790 -2.353 RESID 84 (E): H 8.030 8.030 8.549 -0.519 RESID 85 (I): N 117.650 117.650 119.987 -2.337 RESID 85 (I): HA 4.441 4.441 4.822 -0.381 RESID 85 (I): C 171.646 171.646 173.617 -1.971 RESID 85 (I): CA 57.923 57.923 59.082 -1.159 RESID 85 (I): CB 40.072 40.072 41.799 -1.727 RESID 85 (I): H 8.785 8.785 8.971 -0.186 RESID 86 (R): N 116.240 116.240 121.315 -5.075 RESID 86 (R): HA 5.223 5.223 5.373 -0.150 RESID 86 (R): C 171.571 171.571 174.994 -3.423 RESID 86 (R): CA 52.830 52.830 53.968 -1.137 RESID 86 (R): CB 31.905 31.905 34.123 -2.217 RESID 86 (R): H 9.004 9.004 8.917 0.087 RESID 87 (F): N 123.240 123.240 123.781 -0.541 RESID 87 (F): HA 5.283 5.283 5.803 -0.520 RESID 87 (F): C 170.766 170.766 175.294 -4.528 RESID 87 (F): CA 53.640 53.640 56.395 -2.755 RESID 87 (F): CB 39.828 39.828 42.774 -2.946 RESID 87 (F): H 9.078 9.078 9.262 -0.184 RESID 88 (M): N 129.716 129.716 121.619 8.097 RESID 88 (M): HA 5.645 5.645 5.767 -0.122 RESID 88 (M): C 170.510 170.510 174.297 -3.787 RESID 88 (M): CA 50.807 50.807 54.454 -3.647 RESID 88 (M): CB 37.032 37.032 37.350 -0.318 RESID 88 (M): H 8.668 8.668 8.912 -0.244 RESID 89 (I): N 124.543 124.543 123.752 0.791 RESID 89 (I): HA 4.319 4.319 5.047 -0.728 RESID 89 (I): C 170.827 170.827 174.118 -3.291 RESID 89 (I): CA 57.785 57.785 59.641 -1.856 RESID 89 (I): CB 38.731 38.731 41.625 -2.894 RESID 89 (I): H 9.092 9.092 9.295 -0.203 RESID 90 (A): N 128.515 128.515 129.298 -0.783 RESID 90 (A): C 175.845 175.845 175.829 0.016 RESID 90 (A): CA 46.613 46.613 49.897 -3.284 RESID 90 (A): CB 18.115 18.115 21.309 -3.194 RESID 90 (A): H 8.586 8.586 8.785 -0.199 RESID 91 (E): N 121.430 121.430 124.860 -3.430 RESID 91 (E): HA 4.498 4.498 5.133 -0.635 RESID 91 (E): C 173.922 173.922 176.618 -2.696 RESID 91 (E): CA 52.879 52.879 54.336 -1.457 RESID 91 (E): CB 29.600 29.600 33.719 -4.120 RESID 91 (E): H 8.567 8.567 9.046 -0.479 RESID 92 (K): N 117.547 117.547 121.964 -4.417 RESID 92 (K): HA 4.162 4.162 4.631 -0.469 RESID 92 (K): C 174.625 174.625 177.320 -2.695 RESID 92 (K): CA 54.194 54.194 54.072 0.123 RESID 92 (K): CB 30.310 30.310 33.078 -2.768 RESID 92 (K): H 7.811 7.811 8.445 -0.634 RESID 93 (S): N 114.967 114.967 115.122 -0.155 RESID 93 (S): HA 3.991 3.991 4.410 -0.419 RESID 93 (S): C 174.908 174.908 175.855 -0.947 RESID 93 (S): CA 53.457 53.457 57.982 -4.525 RESID 93 (S): CB 61.280 61.280 63.878 -2.598 RESID 93 (S): H 8.003 8.003 8.405 -0.402 RESID 94 (I): N 121.963 121.963 121.624 0.339 RESID 94 (I): HA 4.213 4.213 4.049 0.164 RESID 94 (I): C 173.932 173.932 176.568 -2.636 RESID 94 (I): CA 60.133 60.133 63.039 -2.906 RESID 94 (I): CB 35.695 35.695 37.891 -2.196 RESID 94 (I): H 9.066 9.066 8.624 0.442 RESID 95 (N): N 117.377 117.377 120.391 -3.014 RESID 95 (N): HA 4.888 4.888 4.691 0.197 RESID 95 (N): C 173.552 173.552 176.314 -2.762 RESID 95 (N): CA 48.970 48.970 53.374 -4.404 RESID 95 (N): CB 36.412 36.412 38.178 -1.766 RESID 95 (N): H 8.017 8.017 8.255 -0.238 RESID 96 (G): N 106.661 106.661 107.239 -0.578 RESID 96 (G): C 170.491 170.491 173.645 -3.154 RESID 96 (G): CA 43.048 43.048 45.535 -2.487 RESID 96 (G): H 7.311 7.311 8.297 -0.986 RESID 97 (V): N 119.605 119.605 120.209 -0.604 RESID 97 (V): HA 4.191 4.191 4.209 -0.018 RESID 97 (V): C 173.482 173.482 175.704 -2.222 RESID 97 (V): CA 58.932 58.932 61.652 -2.720 RESID 97 (V): CB 30.676 30.676 33.584 -2.908 RESID 97 (V): H 7.551 7.551 7.689 -0.138 RESID 98 (G): N 115.147 115.147 114.208 0.939 RESID 98 (G): C 169.827 169.827 173.152 -3.325 RESID 98 (G): CA 42.612 42.612 44.615 -2.003 RESID 98 (G): H 8.655 8.655 8.491 0.164 RESID 99 (D): N 119.229 119.229 121.650 -2.421 RESID 99 (D): HA 4.465 4.465 5.028 -0.563 RESID 99 (D): C 172.259 172.259 176.220 -3.961 RESID 99 (D): CA 50.287 50.287 53.840 -3.553 RESID 99 (D): CB 38.909 38.909 41.853 -2.944 RESID 99 (D): H 8.530 8.530 8.400 0.130 RESID 100 (G): N 109.038 109.038 107.494 1.544 RESID 100 (G): C 167.303 167.303 173.649 -6.346 RESID 100 (G): CA 39.866 39.866 45.087 -5.221 RESID 100 (G): H 8.065 8.065 9.024 -0.959 RESID 101 (E): N 120.180 120.180 118.860 1.320 RESID 101 (E): HA 3.977 3.977 4.777 -0.800 RESID 101 (E): C 173.370 173.370 174.388 -1.018 RESID 101 (E): CA 55.141 55.141 55.697 -0.556 RESID 101 (E): CB 30.889 30.889 34.297 -3.408 RESID 101 (E): H 8.192 8.192 7.682 0.510 RESID 102 (H): N 126.644 126.644 120.707 5.937 RESID 102 (H): HA 5.185 5.185 5.315 -0.130 RESID 102 (H): C 174.307 174.307 174.521 -0.214 RESID 102 (H): CA 52.679 52.679 54.563 -1.884 RESID 102 (H): CB 33.514 33.514 32.688 0.826 RESID 102 (H): H 9.908 9.908 8.782 1.126 RESID 103 (W): N 125.439 125.439 121.080 4.359 RESID 103 (W): HA 4.816 4.816 5.539 -0.723 RESID 103 (W): C 173.005 173.005 174.808 -1.803 RESID 103 (W): CA 54.621 54.621 56.497 -1.876 RESID 103 (W): CB 28.956 28.956 33.205 -4.249 RESID 103 (W): H 9.098 9.098 8.982 0.115 RESID 104 (V): N 113.640 113.640 115.904 -2.264 RESID 104 (V): HA 5.936 5.936 5.654 0.282 RESID 104 (V): C 173.157 173.157 173.583 -0.426 RESID 104 (V): CA 57.046 57.046 59.409 -2.363 RESID 104 (V): CB 35.223 35.223 35.808 -0.585 RESID 104 (V): H 10.072 10.072 9.480 0.592 RESID 105 (Y): N 123.214 123.214 123.147 0.067 RESID 105 (Y): HA 4.445 4.445 4.786 -0.341 RESID 105 (Y): C 171.718 171.718 173.446 -1.728 RESID 105 (Y): CA 56.486 56.486 57.119 -0.633 RESID 105 (Y): CB 40.749 40.749 42.201 -1.452 RESID 105 (Y): H 9.042 9.042 8.985 0.057 RESID 106 (S): N 123.621 123.621 118.457 5.164 RESID 106 (S): HA 5.034 5.034 5.453 -0.419 RESID 106 (S): C 170.101 170.101 172.815 -2.714 RESID 106 (S): CA 56.663 56.663 56.944 -0.281 RESID 106 (S): CB 60.890 60.890 65.335 -4.445 RESID 106 (S): H 7.675 7.675 7.727 -0.052 RESID 107 (I): N 119.859 119.859 120.641 -0.782 RESID 107 (I): HA 4.559 4.559 4.516 0.043 RESID 107 (I): C 171.191 171.191 173.469 -2.278 RESID 107 (I): CA 56.820 56.820 59.194 -2.374 RESID 107 (I): CB 39.567 39.567 42.069 -2.502 RESID 107 (I): H 8.755 8.755 9.058 -0.303 RESID 108 (T): N 118.462 118.462 113.902 4.560 RESID 108 (T): HA 4.803 4.803 4.838 -0.035 RESID 108 (T): C 170.167 170.167 173.271 -3.104 RESID 108 (T): CA 56.354 56.354 58.183 -1.829 RESID 108 (T): CB 67.243 67.243 69.731 -2.488 RESID 108 (T): H 8.692 8.692 8.175 0.517 RESID 109 (P): HA 4.181 4.181 4.549 -0.368 RESID 109 (P): C 171.335 171.335 175.688 -4.353 RESID 109 (P): CA 59.664 59.664 62.541 -2.877 RESID 109 (P): CB 29.828 29.828 32.452 -2.623 RESID 110 (D): N 123.374 123.374 117.007 6.367 RESID 110 (D): HA 4.971 4.971 4.796 0.175 RESID 110 (D): C 174.045 174.045 176.663 -2.618 RESID 110 (D): CA 49.837 49.837 53.413 -3.576 RESID 110 (D): CB 40.210 40.210 44.348 -4.138 RESID 110 (D): H 8.965 8.965 8.395 0.570 RESID 111 (S): N 112.070 112.070 115.186 -3.116 RESID 111 (S): HA 4.173 4.173 4.295 -0.122 RESID 111 (S): C 171.582 171.582 173.842 -2.260 RESID 111 (S): CA 58.137 58.137 60.353 -2.216 RESID 111 (S): CB 60.860 60.860 63.498 -2.638 RESID 111 (S): H 8.226 8.226 8.692 -0.466 RESID 112 (S): N 116.702 116.702 114.516 2.186 RESID 112 (S): HA 4.682 4.682 4.508 0.174 RESID 112 (S): C 170.184 170.184 173.476 -3.292 RESID 112 (S): CA 53.779 53.779 57.125 -3.346 RESID 112 (S): CB 62.682 62.682 65.231 -2.549 RESID 112 (S): H 7.869 7.869 7.371 0.498 RESID 113 (W): N 120.476 120.476 123.052 -2.576 RESID 113 (W): HA 4.355 4.355 4.758 -0.403 RESID 113 (W): C 174.499 174.499 177.132 -2.633 RESID 113 (W): CA 56.619 56.619 57.876 -1.257 RESID 113 (W): CB 27.001 27.001 29.939 -2.938 RESID 113 (W): H 8.260 8.260 8.560 -0.300 RESID 114 (K): N 123.347 123.347 124.390 -1.043 RESID 114 (K): HA 4.682 4.682 4.862 -0.180 RESID 114 (K): C 172.549 172.549 175.670 -3.121 RESID 114 (K): CA 52.647 52.647 54.303 -1.656 RESID 114 (K): CB 33.929 33.929 35.928 -1.999 RESID 114 (K): H 8.603 8.603 8.755 -0.152 RESID 115 (T): N 120.692 120.692 119.359 1.333 RESID 115 (T): HA 5.022 5.022 4.812 0.210 RESID 115 (T): C 171.606 171.606 174.265 -2.659 RESID 115 (T): CA 59.400 59.400 62.252 -2.852 RESID 115 (T): CB 66.700 66.700 69.409 -2.708 RESID 115 (T): H 8.618 8.618 8.575 0.043 RESID 116 (I): N 132.182 132.182 128.117 4.065 RESID 116 (I): HA 3.942 3.942 4.103 -0.161 RESID 116 (I): C 170.665 170.665 174.687 -4.022 RESID 116 (I): CA 56.163 56.163 58.404 -2.240 RESID 116 (I): CB 33.970 33.970 34.992 -1.022 RESID 116 (I): H 9.357 9.357 8.847 0.510 RESID 117 (E): N 124.224 124.224 127.351 -3.127 RESID 117 (E): HA 4.668 4.668 4.869 -0.201 RESID 117 (E): C 173.180 173.180 175.789 -2.609 RESID 117 (E): CA 51.479 51.479 56.083 -4.604 RESID 117 (E): CB 29.301 29.301 30.764 -1.463 RESID 117 (E): H 7.986 7.986 8.173 -0.187 RESID 118 (I): N 125.305 125.305 121.586 3.719 RESID 118 (I): HA 4.207 4.207 4.497 -0.290 RESID 118 (I): C 171.539 171.539 173.339 -1.800 RESID 118 (I): CA 55.340 55.340 57.944 -2.604 RESID 118 (I): CB 37.096 37.096 40.473 -3.377 RESID 118 (I): H 9.208 9.208 8.652 0.556 RESID 119 (P): HA 4.185 4.185 4.445 -0.260 RESID 119 (P): C 176.546 176.546 177.641 -1.095 RESID 119 (P): CA 59.165 59.165 62.991 -3.826 RESID 119 (P): CB 28.703 28.703 31.601 -2.898 RESID 120 (F): N 124.941 124.941 114.534 10.407 RESID 120 (F): HA 4.835 4.835 4.022 0.813 RESID 120 (F): C 175.393 175.393 176.875 -1.482 RESID 120 (F): CA 58.828 58.828 60.782 -1.954 RESID 120 (F): CB 34.994 34.994 36.484 -1.490 RESID 120 (F): H 8.057 8.057 7.982 0.075 RESID 121 (S): N 110.582 110.582 115.340 -4.758 RESID 121 (S): HA 4.428 4.428 4.103 0.325 RESID 121 (S): C 173.065 173.065 175.896 -2.831 RESID 121 (S): CA 57.242 57.242 61.831 -4.588 RESID 121 (S): CB 60.389 60.389 63.023 -2.635 RESID 121 (S): H 8.238 8.238 8.233 0.005 RESID 122 (S): N 117.167 117.167 116.332 0.835 RESID 122 (S): HA 4.720 4.720 4.378 0.342 RESID 122 (S): C 172.145 172.145 174.487 -2.342 RESID 122 (S): CA 57.380 57.380 58.774 -1.394 RESID 122 (S): CB 61.330 61.330 63.123 -1.793 RESID 122 (S): H 8.407 8.407 7.865 0.542 RESID 123 (F): N 119.784 119.784 121.103 -1.319 RESID 123 (F): HA 4.438 4.438 4.637 -0.199 RESID 123 (F): C 173.487 173.487 176.248 -2.761 RESID 123 (F): CA 58.515 58.515 60.144 -1.629 RESID 123 (F): CB 38.214 38.214 39.650 -1.436 RESID 123 (F): H 7.663 7.663 7.763 -0.100 RESID 124 (R): N 120.152 120.152 121.513 -1.361 RESID 124 (R): HA 5.152 5.152 5.039 0.113 RESID 124 (R): C 172.303 172.303 176.119 -3.816 RESID 124 (R): CA 50.922 50.922 53.692 -2.770 RESID 124 (R): CB 30.461 30.461 32.800 -2.340 RESID 124 (R): H 9.095 9.095 9.331 -0.236 RESID 125 (R): N 126.671 126.671 121.827 4.844 RESID 125 (R): HA 2.688 2.688 3.836 -1.148 RESID 125 (R): C 174.177 174.177 176.958 -2.781 RESID 125 (R): CA 54.626 54.626 56.252 -1.626 RESID 125 (R): CB 27.081 27.081 30.647 -3.566 RESID 125 (R): H 8.485 8.485 8.665 -0.180 RESID 126 (R): N 126.533 126.533 126.299 0.234 RESID 126 (R): HA 3.742 3.742 4.177 -0.435 RESID 126 (R): C 173.837 173.837 175.846 -2.009 RESID 126 (R): CA 55.420 55.420 56.701 -1.281 RESID 126 (R): CB 29.413 29.413 30.319 -0.906 RESID 126 (R): H 7.756 7.756 8.716 -0.960 RESID 127 (L): N 124.291 124.291 122.119 2.172 RESID 127 (L): HA 4.411 4.411 4.395 0.016 RESID 127 (L): C 175.632 175.632 177.851 -2.219 RESID 127 (L): CA 52.824 52.824 57.135 -4.311 RESID 127 (L): CB 40.994 40.994 41.461 -0.467 RESID 127 (L): H 8.746 8.746 8.661 0.085 RESID 128 (D): N 116.139 116.139 117.195 -1.056 RESID 128 (D): HA 4.346 4.346 4.608 -0.262 RESID 128 (D): C 172.299 172.299 176.170 -3.871 RESID 128 (D): CA 52.295 52.295 54.025 -1.730 RESID 128 (D): CB 36.198 36.198 41.435 -5.237 RESID 128 (D): H 8.923 8.923 8.094 0.830 RESID 129 (Y): N 119.358 119.358 122.803 -3.445 RESID 129 (Y): HA 4.158 4.158 4.432 -0.274 RESID 129 (Y): C 169.718 169.718 174.239 -4.521 RESID 129 (Y): CA 56.097 56.097 58.800 -2.703 RESID 129 (Y): CB 38.202 38.202 38.451 -0.249 RESID 129 (Y): H 6.808 6.808 7.860 -1.052 RESID 130 (Q): N 121.192 121.192 126.001 -4.809 RESID 130 (Q): HA 3.665 3.665 4.447 -0.782 RESID 130 (Q): C 170.005 170.005 173.546 -3.541 RESID 130 (Q): CA 49.525 49.525 52.673 -3.148 RESID 130 (Q): CB 29.471 29.471 28.630 0.841 RESID 130 (Q): H 6.138 6.138 8.115 -1.977 RESID 132 (P): HA 4.202 4.202 4.489 -0.287 RESID 132 (P): C 175.618 175.618 177.628 -2.010 RESID 132 (P): CA 61.875 61.875 62.262 -0.387 RESID 132 (P): CB 28.813 28.813 32.563 -3.750 RESID 133 (G): N 104.622 104.622 106.029 -1.407 RESID 133 (G): C 170.992 170.992 174.863 -3.871 RESID 133 (G): CA 42.218 42.218 45.566 -3.348 RESID 133 (G): H 8.204 8.204 8.398 -0.194 RESID 134 (Q): N 116.451 116.451 118.348 -1.897 RESID 134 (Q): HA 4.167 4.167 4.274 -0.107 RESID 134 (Q): C 172.738 172.738 175.485 -2.747 RESID 134 (Q): CA 53.658 53.658 55.689 -2.031 RESID 134 (Q): CB 24.577 24.577 30.011 -5.434 RESID 134 (Q): H 7.066 7.066 7.942 -0.876 RESID 135 (D): N 118.307 118.307 120.788 -2.481 RESID 135 (D): HA 4.153 4.153 4.596 -0.443 RESID 135 (D): C 174.168 174.168 176.748 -2.580 RESID 135 (D): CA 51.528 51.528 54.744 -3.216 RESID 135 (D): CB 36.519 36.519 43.203 -6.684 RESID 135 (D): H 8.722 8.722 8.593 0.129 RESID 136 (M): N 114.437 114.437 117.609 -3.172 RESID 136 (M): HA 3.852 3.852 4.123 -0.271 RESID 136 (M): C 174.110 174.110 176.213 -2.103 RESID 136 (M): CA 54.294 54.294 55.672 -1.378 RESID 136 (M): CB 29.105 29.105 31.212 -2.107 RESID 136 (M): H 7.380 7.380 7.846 -0.466 RESID 137 (S): N 118.197 118.197 114.870 3.327 RESID 137 (S): HA 4.183 4.183 4.503 -0.320 RESID 137 (S): C 174.679 174.679 175.989 -1.310 RESID 137 (S): CA 57.691 57.691 58.955 -1.264 RESID 137 (S): CB 62.156 62.156 63.911 -1.755 RESID 137 (S): H 9.002 9.002 8.915 0.087 RESID 138 (G): N 114.627 114.627 111.082 3.545 RESID 138 (G): C 170.740 170.740 173.773 -3.033 RESID 138 (G): CA 44.014 44.014 45.730 -1.716 RESID 138 (G): H 10.464 10.464 8.234 2.230 RESID 139 (T): N 112.487 112.487 111.833 0.654 RESID 139 (T): HA 4.316 4.316 4.451 -0.135 RESID 139 (T): C 167.706 167.706 173.329 -5.623 RESID 139 (T): CA 56.872 56.872 59.698 -2.826 RESID 139 (T): CB 68.681 68.681 71.502 -2.821 RESID 139 (T): H 8.316 8.316 7.761 0.555 RESID 140 (L): N 129.766 129.766 127.209 2.557 RESID 140 (L): HA 3.541 3.541 4.065 -0.524 RESID 140 (L): C 171.936 171.936 175.751 -3.815 RESID 140 (L): CA 50.995 50.995 54.341 -3.346 RESID 140 (L): CB 35.512 35.512 41.469 -5.957 RESID 140 (L): H 7.781 7.781 7.984 -0.203 RESID 141 (D): N 132.063 132.063 129.817 2.246 RESID 141 (D): HA 4.484 4.484 4.733 -0.249 RESID 141 (D): C 171.901 171.901 175.534 -3.633 RESID 141 (D): CA 51.431 51.431 52.986 -1.556 RESID 141 (D): CB 38.219 38.219 41.194 -2.975 RESID 141 (D): H 8.954 8.954 9.120 -0.166 RESID 142 (L): N 122.475 122.475 123.266 -0.791 RESID 142 (L): HA 3.540 3.540 3.740 -0.200 RESID 142 (L): C 172.708 172.708 176.913 -4.205 RESID 142 (L): CA 53.629 53.629 55.493 -1.864 RESID 142 (L): CB 39.628 39.628 40.387 -0.759 RESID 142 (L): H 7.702 7.702 8.319 -0.617 RESID 143 (D): N 112.399 112.399 116.459 -4.060 RESID 143 (D): HA 4.718 4.718 4.301 0.417 RESID 143 (D): C 173.424 173.424 176.564 -3.140 RESID 143 (D): CA 50.882 50.882 55.981 -5.099 RESID 143 (D): CB 37.017 37.017 40.446 -3.429 RESID 143 (D): H 8.253 8.253 8.009 0.244 RESID 144 (N): N 120.693 120.693 116.994 3.699 RESID 144 (N): HA 4.881 4.881 4.700 0.181 RESID 144 (N): C 171.019 171.019 173.027 -2.008 RESID 144 (N): CA 49.153 49.153 52.463 -3.310 RESID 144 (N): CB 37.920 37.920 39.568 -1.648 RESID 144 (N): H 7.681 7.681 7.678 0.003 RESID 145 (I): N 122.946 122.946 120.487 2.459 RESID 145 (I): HA 3.597 3.597 4.619 -1.022 RESID 145 (I): C 172.200 172.200 175.676 -3.476 RESID 145 (I): CA 57.637 57.637 58.942 -1.305 RESID 145 (I): CB 32.982 32.982 38.376 -5.394 RESID 145 (I): H 8.703 8.703 7.421 1.282 RESID 146 (D): N 125.274 125.274 126.432 -1.158 RESID 146 (D): HA 4.431 4.431 4.617 -0.186 RESID 146 (D): C 172.775 172.775 175.672 -2.897 RESID 146 (D): CA 53.026 53.026 56.252 -3.226 RESID 146 (D): CB 43.625 43.625 43.190 0.435 RESID 146 (D): H 9.194 9.194 8.928 0.266 RESID 147 (S): N 108.415 108.415 110.476 -2.061 RESID 147 (S): HA 4.851 4.851 4.965 -0.114 RESID 147 (S): C 169.692 169.692 172.519 -2.827 RESID 147 (S): CA 54.325 54.325 57.431 -3.106 RESID 147 (S): CB 62.346 62.346 66.066 -3.720 RESID 147 (S): H 7.765 7.765 7.601 0.164 RESID 148 (I): N 109.704 109.704 114.309 -4.605 RESID 148 (I): HA 5.463 5.463 5.335 0.128 RESID 148 (I): C 171.705 171.705 173.925 -2.220 RESID 148 (I): CA 56.312 56.312 59.510 -3.198 RESID 148 (I): CB 38.556 38.556 41.942 -3.386 RESID 148 (I): H 7.831 7.831 8.327 -0.496 RESID 149 (H): N 118.204 118.204 121.802 -3.598 RESID 149 (H): HA 6.324 6.324 5.409 0.915 RESID 149 (H): C 174.039 174.039 174.532 -0.493 RESID 149 (H): CA 51.670 51.670 54.136 -2.466 RESID 149 (H): CB 33.792 33.792 34.139 -0.347 RESID 149 (H): H 9.155 9.155 8.937 0.218 RESID 150 (F): N 116.683 116.683 122.210 -5.527 RESID 150 (F): HA 5.295 5.295 4.982 0.313 RESID 150 (F): C 172.559 172.559 175.368 -2.809 RESID 150 (F): CA 56.294 56.294 58.106 -1.812 RESID 150 (F): CB 39.053 39.053 40.093 -1.040 RESID 150 (F): H 8.623 8.623 9.119 -0.496 RESID 151 (M): N 119.683 119.683 117.851 1.832 RESID 151 (M): HA 4.459 4.459 5.346 -0.887 RESID 151 (M): C 170.023 170.023 175.140 -5.117 RESID 151 (M): CA 51.942 51.942 53.890 -1.948 RESID 151 (M): CB 34.707 34.707 37.820 -3.113 RESID 151 (M): H 9.610 9.610 9.235 0.375 RESID 152 (Y): N 116.891 116.891 117.822 -0.931 RESID 152 (Y): HA 3.877 3.877 3.480 0.397 RESID 152 (Y): C 171.384 171.384 174.144 -2.760 RESID 152 (Y): CA 55.106 55.106 57.595 -2.489 RESID 152 (Y): CB 36.669 36.669 37.626 -0.957 RESID 152 (Y): H 6.114 6.114 7.613 -1.499 RESID 153 (A): N 121.133 121.133 123.442 -2.309 RESID 153 (A): HA 3.950 3.950 4.121 -0.171 RESID 153 (A): C 173.685 173.685 176.211 -2.526 RESID 153 (A): CA 48.918 48.918 52.271 -3.353 RESID 153 (A): CB 19.782 19.782 20.399 -0.617 RESID 153 (A): H 9.909 9.909 8.162 1.747 RESID 154 (N): N 114.548 114.548 115.748 -1.200 RESID 154 (N): HA 4.997 4.997 4.899 0.098 RESID 154 (N): C 173.122 173.122 174.624 -1.502 RESID 154 (N): CA 49.762 49.762 52.877 -3.115 RESID 154 (N): CB 36.515 36.515 40.001 -3.486 RESID 154 (N): H 7.961 7.961 7.837 0.124 RESID 155 (N): N 116.529 116.529 118.990 -2.461 RESID 155 (N): HA 4.729 4.729 4.743 -0.014 RESID 155 (N): C 172.429 172.429 174.722 -2.293 RESID 155 (N): CA 50.297 50.297 53.402 -3.105 RESID 155 (N): CB 35.044 35.044 37.781 -2.737 RESID 155 (N): H 8.504 8.504 8.593 -0.089 RESID 156 (K): N 119.037 119.037 120.488 -1.451 RESID 156 (K): HA 4.542 4.542 4.757 -0.215 RESID 156 (K): C 173.806 173.806 175.818 -2.012 RESID 156 (K): CA 53.672 53.672 54.184 -0.511 RESID 156 (K): CB 30.240 30.240 36.148 -5.908 RESID 156 (K): H 8.163 8.163 8.145 0.018 RESID 157 (S): N 115.687 115.687 115.439 0.248 RESID 157 (S): HA 4.846 4.846 4.549 0.297 RESID 157 (S): C 169.662 169.662 174.492 -4.830 RESID 157 (S): CA 55.522 55.522 58.643 -3.121 RESID 157 (S): CB 62.860 62.860 64.160 -1.300 RESID 157 (S): H 8.170 8.170 8.595 -0.425 RESID 158 (G): N 108.011 108.011 107.236 0.775 RESID 158 (G): C 168.077 168.077 171.181 -3.104 RESID 158 (G): CA 43.379 43.379 45.240 -1.861 RESID 158 (G): H 6.737 6.737 8.580 -1.843 RESID 159 (K): N 116.527 116.527 121.631 -5.104 RESID 159 (K): HA 5.322 5.322 5.026 0.296 RESID 159 (K): C 172.738 172.738 174.665 -1.927 RESID 159 (K): CA 52.823 52.823 54.354 -1.531 RESID 159 (K): CB 34.410 34.410 34.661 -0.251 RESID 159 (K): H 7.692 7.692 7.771 -0.079 RESID 160 (F): N 121.737 121.737 121.704 0.033 RESID 160 (F): HA 5.307 5.307 4.840 0.467 RESID 160 (F): C 167.848 167.848 173.611 -5.763 RESID 160 (F): CA 53.005 53.005 56.321 -3.316 RESID 160 (F): CB 38.936 38.936 43.425 -4.489 RESID 160 (F): H 8.645 8.645 8.879 -0.234 RESID 161 (V): N 119.613 119.613 114.002 5.611 RESID 161 (V): HA 5.163 5.163 5.321 -0.158 RESID 161 (V): C 170.425 170.425 174.028 -3.603 RESID 161 (V): CA 56.417 56.417 59.416 -2.999 RESID 161 (V): CB 31.741 31.741 35.076 -3.335 RESID 161 (V): H 9.139 9.139 9.121 0.018 RESID 162 (V): N 121.100 121.100 121.567 -0.467 RESID 162 (V): HA 5.772 5.772 5.496 0.276 RESID 162 (V): C 170.672 170.672 173.662 -2.990 RESID 162 (V): CA 55.473 55.473 59.985 -4.512 RESID 162 (V): CB 33.586 33.586 36.436 -2.850 RESID 162 (V): H 8.260 8.260 8.763 -0.503 RESID 163 (D): N 119.011 119.011 125.234 -6.223 RESID 163 (D): HA 5.400 5.400 5.600 -0.200 RESID 163 (D): C 172.263 172.263 174.896 -2.633 RESID 163 (D): CA 49.125 49.125 53.182 -4.057 RESID 163 (D): CB 42.234 42.234 44.266 -2.032 RESID 163 (D): H 9.062 9.062 9.367 -0.305 RESID 164 (N): N 117.226 117.226 116.008 1.218 RESID 164 (N): HA 4.477 4.477 4.493 -0.016 RESID 164 (N): C 170.700 170.700 174.634 -3.934 RESID 164 (N): CA 52.415 52.415 54.709 -2.295 RESID 164 (N): CB 35.103 35.103 36.818 -1.715 RESID 164 (N): H 9.715 9.715 8.661 1.054 RESID 165 (I): N 118.386 118.386 120.574 -2.188 RESID 165 (I): HA 5.254 5.254 4.540 0.714 RESID 165 (I): C 173.072 173.072 175.022 -1.950 RESID 165 (I): CA 58.897 58.897 61.989 -3.092 RESID 165 (I): CB 34.943 34.943 37.057 -2.114 RESID 165 (I): H 8.526 8.526 7.886 0.640 RESID 166 (K): N 127.554 127.554 125.296 2.258 RESID 166 (K): HA 4.978 4.978 4.997 -0.019 RESID 166 (K): C 170.066 170.066 174.771 -4.705 RESID 166 (K): CA 52.194 52.194 53.849 -1.655 RESID 166 (K): CB 34.833 34.833 36.676 -1.843 RESID 166 (K): H 9.791 9.791 9.014 0.777 RESID 167 (L): N 120.406 120.406 121.692 -1.286 RESID 167 (L): HA 4.620 4.620 4.970 -0.350 RESID 167 (L): C 173.552 173.552 176.918 -3.366 RESID 167 (L): CA 50.392 50.392 54.517 -4.125 RESID 167 (L): CB 40.368 40.368 42.787 -2.419 RESID 167 (L): H 8.376 8.376 8.777 -0.401 RESID 168 (I): N 116.200 116.200 116.275 -0.075 RESID 168 (I): HA 4.806 4.806 4.679 0.127 RESID 168 (I): C 173.581 173.581 174.014 -0.433 RESID 168 (I): CA 57.129 57.129 58.931 -1.802 RESID 168 (I): CB 38.594 38.594 41.450 -2.857 RESID 168 (I): H 8.332 8.332 8.817 -0.485 RESID 169 (G): N 113.856 113.856 109.030 4.826 RESID 169 (G): C 169.165 169.165 174.752 -5.587 RESID 169 (G): CA 42.752 42.752 43.690 -0.938 RESID 169 (G): H 8.731 8.731 8.626 0.105 RESID 170 (A): N 123.523 123.523 125.772 -2.249 RESID 170 (A): HA 4.104 4.104 4.615 -0.511 RESID 170 (A): C 175.017 175.017 177.714 -2.697 RESID 170 (A): CA 49.114 49.114 51.183 -2.069 RESID 170 (A): CB 16.804 16.804 17.937 -1.133 RESID 170 (A): H 8.240 8.240 8.398 -0.158 RESID 171 (L): N 122.226 122.226 121.779 0.447 RESID 171 (L): HA 4.182 4.182 4.345 -0.163 RESID 171 (L): C 174.354 174.354 176.267 -1.913 RESID 171 (L): CA 52.417 52.417 55.090 -2.673 RESID 171 (L): CB 39.826 39.826 39.192 0.634 RESID 171 (L): H 8.044 8.044 7.981 0.063 N HA C CA CB H RESID 5 (V): -0.997 0.106 -1.945 -4.387 -1.799 -0.640 RESID 6 (G): -2.478 ----- -1.674 -1.690 ----- 0.480 RESID 7 (E): -4.259 0.583 -2.554 -3.018 -0.635 -0.350 RESID 8 (K): -1.065 -0.556 -3.183 -2.668 -3.455 -0.467 RESID 9 (M): 5.488 -0.126 -2.498 -3.890 -5.141 0.126 RESID 10 (L): 11.358 -0.156 -1.549 -1.889 -3.804 0.886 RESID 11 (D): -1.754 -0.277 -3.109 -0.778 -4.044 0.263 RESID 12 (D): 3.042 -0.055 -1.395 -2.734 -3.984 -0.670 RESID 13 (F): 1.369 -0.143 -4.007 -0.829 -4.997 1.642 RESID 14 (E): -6.628 0.504 -1.738 -4.967 -3.893 -0.460 RESID 15 (G): 2.434 ----- -1.367 -3.426 ----- 0.159 RESID 16 (V): 2.067 -0.204 -3.482 -2.883 -2.839 -0.047 RESID 17 (L): -5.180 0.163 -2.080 -3.324 -3.866 -0.140 RESID 18 (N): 3.914 0.032 -2.311 -1.745 -2.375 0.663 RESID 19 (W): 0.117 -0.449 -1.667 -1.388 -4.980 -1.079 RESID 20 (G): 2.781 ----- -2.763 -3.516 ----- 0.282 RESID 21 (S): -6.482 0.176 -3.601 -1.620 -2.207 0.266 RESID 22 (Y): -1.651 0.143 -2.730 -3.628 -2.746 -0.131 RESID 23 (S): -5.918 -0.338 -4.170 -1.121 -4.725 0.097 RESID 24 (G): -4.894 ----- -5.019 -1.531 ----- -0.930 RESID 25 (E): -3.968 -0.383 -2.336 -3.596 -2.111 0.026 RESID 26 (G): -1.058 ----- -2.214 -2.277 ----- 0.387 RESID 27 (A): -1.257 0.163 -1.927 -3.059 -2.734 -1.244 RESID 28 (K): -2.324 -0.145 -3.677 -3.286 -2.670 0.105 RESID 29 (V): -5.236 0.807 -4.239 -3.151 -2.969 0.079 RESID 30 (S): 0.479 0.233 -2.132 -3.668 -0.895 0.747 RESID 31 (T): -7.818 0.422 -1.017 -4.627 -0.593 0.107 RESID 32 (K): -5.692 -0.086 -3.072 -2.024 -0.485 0.123 RESID 33 (I): 1.277 0.061 -3.000 -3.645 -3.674 0.085 RESID 34 (V): -2.345 -0.013 -2.674 -2.833 -0.752 -0.579 RESID 35 (S): -0.792 -0.448 -3.416 -1.429 -3.029 -0.207 RESID 36 (G): 3.644 ----- -2.383 -3.902 ----- 0.685 RESID 37 (K): 11.160 -0.454 -1.246 -2.414 -2.832 0.544 RESID 38 (T): -1.766 -0.276 -2.630 -3.602 -2.143 -0.720 RESID 39 (G): ----- ----- -2.237 -2.874 ----- ----- RESID 40 (N): 5.960 -0.045 -2.451 -2.253 -1.922 2.584 RESID 41 (G): 4.211 ----- -5.566 -3.064 ----- 0.635 RESID 42 (M): -0.413 -0.234 -2.873 -2.512 -2.466 -0.942 RESID 43 (E): 2.309 -0.526 -2.112 -2.710 -3.307 0.779 RESID 44 (V): 7.524 -0.399 -3.011 -1.749 -5.635 0.102 RESID 45 (S): -1.110 0.289 -2.757 -4.208 -1.914 -0.255 RESID 46 (Y): -3.345 0.494 -4.210 -4.899 -2.111 -0.487 RESID 47 (T): -2.371 -0.044 -3.070 -3.706 -1.462 -0.168 RESID 48 (G): -1.230 ----- -2.200 -1.877 ----- -0.960 RESID 49 (T): -2.407 0.182 -3.262 -3.384 -1.478 0.488 RESID 50 (T): 3.446 -0.211 -2.300 -1.541 -2.519 0.173 RESID 51 (D): -1.419 0.078 -3.406 -0.751 -2.637 0.480 RESID 52 (G): -1.204 ----- -2.808 -2.789 ----- -0.312 RESID 53 (Y): -5.615 -0.703 -4.271 -3.103 -1.981 -1.390 RESID 54 (W): -5.043 -0.284 -3.550 -3.951 -3.165 -2.084 RESID 55 (G): 2.159 ----- -3.807 -2.680 ----- -0.294 RESID 56 (T): -2.694 0.695 -2.965 -5.573 -3.454 0.915 RESID 57 (V): -1.961 0.414 -5.044 -5.298 -2.510 -0.373 RESID 58 (Y): 3.186 -0.095 -1.994 -4.912 -6.694 -0.492 RESID 59 (S): 0.947 -0.500 -2.898 -1.929 -3.912 0.014 RESID 60 (L): -1.738 -0.585 -1.971 -3.917 -2.738 -0.530 RESID 61 (P): ----- 0.062 -2.506 -3.259 -3.041 ----- RESID 62 (D): 0.751 -0.015 -2.283 -1.938 -2.921 -0.962 RESID 63 (G): 5.310 ----- -3.077 -1.601 ----- -0.054 RESID 64 (D): -6.235 0.539 -1.805 -2.866 -3.513 -0.120 RESID 65 (W): 10.844 0.242 -1.154 -3.302 -0.913 2.685 RESID 66 (S): -2.659 -0.639 ----- 2.350 -3.810 0.746 RESID 67 (K): ----- ----- -3.931 ----- ----- ----- RESID 68 (W): 2.883 0.102 -3.546 -3.755 2.452 -0.123 RESID 69 (L): ----- ----- -1.263 -0.186 -1.175 ----- RESID 70 (K): -1.810 -0.503 -5.080 -3.917 -1.181 -0.771 RESID 71 (I): -0.906 0.096 -4.894 -3.518 -2.325 -0.685 RESID 72 (S): 1.676 0.082 -3.404 -4.235 -2.825 -0.031 RESID 73 (F): 0.842 -0.571 -3.659 -2.091 -3.611 -0.545 RESID 74 (D): -0.050 0.211 -1.537 -3.442 -3.590 -0.187 RESID 75 (I): -1.368 0.710 -2.155 -2.208 -0.884 0.571 RESID 76 (K): -1.158 -0.001 -2.369 -1.220 -4.016 -0.470 RESID 77 (S): 2.768 -0.039 -2.478 -4.171 -2.527 0.507 RESID 78 (V): 1.773 -0.156 -2.707 -2.425 -2.388 -0.173 RESID 79 (D): -1.075 -0.211 -2.452 -2.933 -2.576 0.503 RESID 80 (G): 0.526 ----- -3.438 -2.632 ----- -0.026 RESID 81 (S): 0.440 -0.068 -3.419 -3.059 -2.223 0.391 RESID 82 (A): -0.870 0.216 -3.455 -1.821 -2.913 0.122 RESID 83 (N): 0.748 0.258 -4.298 -3.335 -0.763 0.273 RESID 84 (E): 5.679 -0.070 -5.260 -1.794 -2.353 -0.519 RESID 85 (I): -2.337 -0.381 -1.971 -1.159 -1.727 -0.186 RESID 86 (R): -5.075 -0.150 -3.423 -1.137 -2.217 0.087 RESID 87 (F): -0.541 -0.520 -4.528 -2.755 -2.946 -0.184 RESID 88 (M): 8.097 -0.122 -3.787 -3.647 -0.318 -0.244 RESID 89 (I): 0.791 -0.728 -3.291 -1.856 -2.894 -0.203 RESID 90 (A): -0.783 ----- 0.016 -3.284 -3.194 -0.199 RESID 91 (E): -3.430 -0.635 -2.696 -1.457 -4.120 -0.479 RESID 92 (K): -4.417 -0.469 -2.695 0.123 -2.768 -0.634 RESID 93 (S): -0.155 -0.419 -0.947 -4.525 -2.598 -0.402 RESID 94 (I): 0.339 0.164 -2.636 -2.906 -2.196 0.442 RESID 95 (N): -3.014 0.197 -2.762 -4.404 -1.766 -0.238 RESID 96 (G): -0.578 ----- -3.154 -2.487 ----- -0.986 RESID 97 (V): -0.604 -0.018 -2.222 -2.720 -2.908 -0.138 RESID 98 (G): 0.939 ----- -3.325 -2.003 ----- 0.164 RESID 99 (D): -2.421 -0.563 -3.961 -3.553 -2.944 0.130 RESID 100 (G): 1.544 ----- -6.346 -5.221 ----- -0.959 RESID 101 (E): 1.320 -0.800 -1.018 -0.556 -3.408 0.510 RESID 102 (H): 5.937 -0.130 -0.214 -1.884 0.826 1.126 RESID 103 (W): 4.359 -0.723 -1.803 -1.876 -4.249 0.115 RESID 104 (V): -2.264 0.282 -0.426 -2.363 -0.585 0.592 RESID 105 (Y): 0.067 -0.341 -1.728 -0.633 -1.452 0.057 RESID 106 (S): 5.164 -0.419 -2.714 -0.281 -4.445 -0.052 RESID 107 (I): -0.782 0.043 -2.278 -2.374 -2.502 -0.303 RESID 108 (T): 4.560 -0.035 -3.104 -1.829 -2.488 0.517 RESID 109 (P): ----- -0.368 -4.353 -2.877 -2.623 ----- RESID 110 (D): 6.367 0.175 -2.618 -3.576 -4.138 0.570 RESID 111 (S): -3.116 -0.122 -2.260 -2.216 -2.638 -0.466 RESID 112 (S): 2.186 0.174 -3.292 -3.346 -2.549 0.498 RESID 113 (W): -2.576 -0.403 -2.633 -1.257 -2.938 -0.300 RESID 114 (K): -1.043 -0.180 -3.121 -1.656 -1.999 -0.152 RESID 115 (T): 1.333 0.210 -2.659 -2.852 -2.708 0.043 RESID 116 (I): 4.065 -0.161 -4.022 -2.240 -1.022 0.510 RESID 117 (E): -3.127 -0.201 -2.609 -4.604 -1.463 -0.187 RESID 118 (I): 3.719 -0.290 -1.800 -2.604 -3.377 0.556 RESID 119 (P): ----- -0.260 -1.095 -3.826 -2.898 ----- RESID 120 (F): 10.407 0.813 -1.482 -1.954 -1.490 0.075 RESID 121 (S): -4.758 0.325 -2.831 -4.588 -2.635 0.005 RESID 122 (S): 0.835 0.342 -2.342 -1.394 -1.793 0.542 RESID 123 (F): -1.319 -0.199 -2.761 -1.629 -1.436 -0.100 RESID 124 (R): -1.361 0.113 -3.816 -2.770 -2.340 -0.236 RESID 125 (R): 4.844 -1.148 -2.781 -1.626 -3.566 -0.180 RESID 126 (R): 0.234 -0.435 -2.009 -1.281 -0.906 -0.960 RESID 127 (L): 2.172 0.016 -2.219 -4.311 -0.467 0.085 RESID 128 (D): -1.056 -0.262 -3.871 -1.730 -5.237 0.830 RESID 129 (Y): -3.445 -0.274 -4.521 -2.703 -0.249 -1.052 RESID 130 (Q): -4.809 -0.782 -3.541 -3.148 0.841 -1.977 RESID 132 (P): ----- -0.287 -2.010 -0.387 -3.750 ----- RESID 133 (G): -1.407 ----- -3.871 -3.348 ----- -0.194 RESID 134 (Q): -1.897 -0.107 -2.747 -2.031 -5.434 -0.876 RESID 135 (D): -2.481 -0.443 -2.580 -3.216 -6.684 0.129 RESID 136 (M): -3.172 -0.271 -2.103 -1.378 -2.107 -0.466 RESID 137 (S): 3.327 -0.320 -1.310 -1.264 -1.755 0.087 RESID 138 (G): 3.545 ----- -3.033 -1.716 ----- 2.230 RESID 139 (T): 0.654 -0.135 -5.623 -2.826 -2.821 0.555 RESID 140 (L): 2.557 -0.524 -3.815 -3.346 -5.957 -0.203 RESID 141 (D): 2.246 -0.249 -3.633 -1.556 -2.975 -0.166 RESID 142 (L): -0.791 -0.200 -4.205 -1.864 -0.759 -0.617 RESID 143 (D): -4.060 0.417 -3.140 -5.099 -3.429 0.244 RESID 144 (N): 3.699 0.181 -2.008 -3.310 -1.648 0.003 RESID 145 (I): 2.459 -1.022 -3.476 -1.305 -5.394 1.282 RESID 146 (D): -1.158 -0.186 -2.897 -3.226 0.435 0.266 RESID 147 (S): -2.061 -0.114 -2.827 -3.106 -3.720 0.164 RESID 148 (I): -4.605 0.128 -2.220 -3.198 -3.386 -0.496 RESID 149 (H): -3.598 0.915 -0.493 -2.466 -0.347 0.218 RESID 150 (F): -5.527 0.313 -2.809 -1.812 -1.040 -0.496 RESID 151 (M): 1.832 -0.887 -5.117 -1.948 -3.113 0.375 RESID 152 (Y): -0.931 0.397 -2.760 -2.489 -0.957 -1.499 RESID 153 (A): -2.309 -0.171 -2.526 -3.353 -0.617 1.747 RESID 154 (N): -1.200 0.098 -1.502 -3.115 -3.486 0.124 RESID 155 (N): -2.461 -0.014 -2.293 -3.105 -2.737 -0.089 RESID 156 (K): -1.451 -0.215 -2.012 -0.511 -5.908 0.018 RESID 157 (S): 0.248 0.297 -4.830 -3.121 -1.300 -0.425 RESID 158 (G): 0.775 ----- -3.104 -1.861 ----- -1.843 RESID 159 (K): -5.104 0.296 -1.927 -1.531 -0.251 -0.079 RESID 160 (F): 0.033 0.467 -5.763 -3.316 -4.489 -0.234 RESID 161 (V): 5.611 -0.158 -3.603 -2.999 -3.335 0.018 RESID 162 (V): -0.467 0.276 -2.990 -4.512 -2.850 -0.503 RESID 163 (D): -6.223 -0.200 -2.633 -4.057 -2.032 -0.305 RESID 164 (N): 1.218 -0.016 -3.934 -2.295 -1.715 1.054 RESID 165 (I): -2.188 0.714 -1.950 -3.092 -2.114 0.640 RESID 166 (K): 2.258 -0.019 -4.705 -1.655 -1.843 0.777 RESID 167 (L): -1.286 -0.350 -3.366 -4.125 -2.419 -0.401 RESID 168 (I): -0.075 0.127 -0.433 -1.802 -2.857 -0.485 RESID 169 (G): 4.826 ----- -5.587 -0.938 ----- 0.105 RESID 170 (A): -2.249 -0.511 -2.697 -2.069 -1.133 -0.158 RESID 171 (L): 0.447 -0.163 -1.913 -2.673 0.634 0.063 DATA CS_STAT_INFO N RMS: 3.675 ppm Count: 160 Average Difference: 0.128 +/- 3.684 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 184 Average Difference: 0.093 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 3.080 ppm Count: 166 Average Difference: 2.861 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 2.912 ppm Count: 166 Average Difference: 2.647 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 2.943 ppm Count: 146 Average Difference: 2.533 +/- 1.503 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 160 Average Difference: 0.018 +/- 0.699 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 126.532 -7.621 RESID 2 (A): HA 4.038 4.038 4.845 -0.807 RESID 2 (A): C 173.886 173.886 177.014 -3.128 RESID 2 (A): CA 48.021 48.021 51.629 -3.607 RESID 2 (A): CB 19.688 19.688 20.852 -1.164 RESID 2 (A): H 9.493 9.493 8.360 1.133 RESID 5 (V): N 119.415 119.415 123.281 -3.866 RESID 5 (V): HA 4.069 4.069 4.046 0.023 RESID 5 (V): C 173.798 173.798 177.396 -3.598 RESID 5 (V): CA 59.682 59.682 61.994 -2.312 RESID 5 (V): CB 29.997 29.997 32.453 -2.455 RESID 5 (V): H 7.656 7.656 8.162 -0.506 RESID 6 (G): N 112.487 112.487 114.318 -1.831 RESID 6 (G): C 170.516 170.516 173.009 -2.493 RESID 6 (G): CA 43.067 43.067 45.351 -2.284 RESID 6 (G): H 8.680 8.680 8.715 -0.035 RESID 7 (E): N 117.326 117.326 123.450 -6.124 RESID 7 (E): HA 5.244 5.244 4.762 0.482 RESID 7 (E): C 172.529 172.529 175.082 -2.553 RESID 7 (E): CA 52.023 52.023 55.057 -3.034 RESID 7 (E): CB 31.125 31.125 33.182 -2.057 RESID 7 (E): H 7.947 7.947 7.870 0.077 RESID 8 (K): N 122.590 122.590 126.685 -4.095 RESID 8 (K): HA 4.168 4.168 4.725 -0.557 RESID 8 (K): C 171.730 171.730 175.284 -3.554 RESID 8 (K): CA 52.385 52.385 54.507 -2.122 RESID 8 (K): CB 32.800 32.800 35.332 -2.532 RESID 8 (K): H 8.231 8.231 8.681 -0.450 RESID 9 (M): N 128.561 128.561 123.018 5.543 RESID 9 (M): HA 4.307 4.307 4.381 -0.074 RESID 9 (M): C 172.803 172.803 174.914 -2.111 RESID 9 (M): CA 52.889 52.889 56.240 -3.351 RESID 9 (M): CB 27.937 27.937 32.608 -4.671 RESID 9 (M): H 8.911 8.911 8.684 0.227 RESID 10 (L): N 129.819 129.819 121.584 8.235 RESID 10 (L): HA 4.529 4.529 4.610 -0.081 RESID 10 (L): C 174.825 174.825 177.202 -2.377 RESID 10 (L): CA 53.397 53.397 55.053 -1.656 RESID 10 (L): CB 40.054 40.054 43.326 -3.272 RESID 10 (L): H 9.648 9.648 8.422 1.226 RESID 11 (D): N 115.392 115.392 117.325 -1.933 RESID 11 (D): HA 4.544 4.544 4.732 -0.188 RESID 11 (D): C 170.600 170.600 174.014 -3.414 RESID 11 (D): CA 53.030 53.030 53.261 -0.231 RESID 11 (D): CB 39.845 39.845 43.576 -3.731 RESID 11 (D): H 7.998 7.998 7.928 0.070 RESID 12 (D): N 124.013 124.013 120.197 3.816 RESID 12 (D): HA 4.660 4.660 4.572 0.088 RESID 12 (D): C 174.882 174.882 176.279 -1.397 RESID 12 (D): CA 50.115 50.115 52.939 -2.824 RESID 12 (D): CB 37.821 37.821 42.207 -4.386 RESID 12 (D): H 7.883 7.883 8.420 -0.537 RESID 13 (F): N 117.201 117.201 114.809 2.392 RESID 13 (F): HA 4.053 4.053 4.129 -0.076 RESID 13 (F): C 171.859 171.859 175.610 -3.751 RESID 13 (F): CA 58.666 58.666 60.030 -1.364 RESID 13 (F): CB 31.854 31.854 36.496 -4.642 RESID 13 (F): H 9.163 9.163 7.646 1.517 RESID 14 (E): N 112.860 112.860 118.463 -5.603 RESID 14 (E): HA 4.851 4.851 4.280 0.571 RESID 14 (E): C 175.090 175.090 177.919 -2.829 RESID 14 (E): CA 51.695 51.695 57.489 -5.795 RESID 14 (E): CB 24.660 24.660 29.960 -5.300 RESID 14 (E): H 7.999 7.999 7.979 0.020 RESID 15 (G): N 110.114 110.114 107.772 2.342 RESID 15 (G): C 171.456 171.456 173.744 -2.288 RESID 15 (G): CA 41.552 41.552 45.015 -3.463 RESID 15 (G): H 7.933 7.933 7.805 0.128 RESID 16 (V): N 121.850 121.850 119.309 2.541 RESID 16 (V): HA 4.038 4.038 4.318 -0.280 RESID 16 (V): C 172.975 172.975 175.412 -2.437 RESID 16 (V): CA 59.093 59.093 61.280 -2.187 RESID 16 (V): CB 29.945 29.945 34.915 -4.970 RESID 16 (V): H 8.122 8.122 8.195 -0.073 RESID 17 (L): N 124.314 124.314 126.665 -2.351 RESID 17 (L): HA 4.663 4.663 4.654 0.009 RESID 17 (L): C 174.567 174.567 176.380 -1.813 RESID 17 (L): CA 52.524 52.524 55.703 -3.179 RESID 17 (L): CB 38.660 38.660 42.159 -3.499 RESID 17 (L): H 8.406 8.406 8.556 -0.150 RESID 18 (N): N 127.412 127.412 123.584 3.828 RESID 18 (N): HA 4.871 4.871 4.811 0.060 RESID 18 (N): C 171.344 171.344 173.526 -2.182 RESID 18 (N): CA 50.842 50.842 52.321 -1.479 RESID 18 (N): CB 36.763 36.763 39.030 -2.267 RESID 18 (N): H 9.816 9.816 8.999 0.817 RESID 19 (W): N 119.781 119.781 119.944 -0.163 RESID 19 (W): HA 4.839 4.839 5.171 -0.332 RESID 19 (W): C 174.849 174.849 176.476 -1.627 RESID 19 (W): CA 55.103 55.103 56.181 -1.078 RESID 19 (W): CB 27.089 27.089 31.695 -4.606 RESID 19 (W): H 6.885 6.885 8.035 -1.150 RESID 20 (G): N 113.314 113.314 111.763 1.551 RESID 20 (G): C 171.151 171.151 173.591 -2.440 RESID 20 (G): CA 40.888 40.888 44.376 -3.488 RESID 20 (G): H 9.462 9.462 8.637 0.825 RESID 21 (S): N 115.038 115.038 119.303 -4.265 RESID 21 (S): HA 5.475 5.475 5.052 0.423 RESID 21 (S): C 170.160 170.160 173.694 -3.534 RESID 21 (S): CA 55.822 55.822 57.927 -2.105 RESID 21 (S): CB 63.809 63.809 64.743 -0.934 RESID 21 (S): H 8.859 8.859 8.251 0.608 RESID 22 (Y): N 118.021 118.021 120.478 -2.457 RESID 22 (Y): HA 5.101 5.101 5.086 0.015 RESID 22 (Y): C 170.458 170.458 173.340 -2.882 RESID 22 (Y): CA 53.421 53.421 56.684 -3.263 RESID 22 (Y): CB 37.562 37.562 39.634 -2.072 RESID 22 (Y): H 8.649 8.649 8.773 -0.124 RESID 23 (S): N 109.482 109.482 115.023 -5.541 RESID 23 (S): HA 4.678 4.678 4.921 -0.243 RESID 23 (S): C 169.706 169.706 173.370 -3.664 RESID 23 (S): CA 55.522 55.522 56.588 -1.066 RESID 23 (S): CB 62.032 62.032 66.383 -4.351 RESID 23 (S): H 8.313 8.313 8.232 0.081 RESID 24 (G): N 103.259 103.259 107.192 -3.933 RESID 24 (G): C 170.001 170.001 175.613 -5.612 RESID 24 (G): CA 42.577 42.577 43.691 -1.114 RESID 24 (G): H 7.126 7.126 7.782 -0.656 RESID 25 (E): N 116.189 116.189 119.151 -2.962 RESID 25 (E): HA 3.900 3.900 4.131 -0.231 RESID 25 (E): C 173.537 173.537 175.957 -2.420 RESID 25 (E): CA 53.365 53.365 57.040 -3.675 RESID 25 (E): CB 24.862 24.862 27.413 -2.551 RESID 25 (E): H 8.893 8.893 8.747 0.146 RESID 26 (G): N 106.643 106.643 106.491 0.152 RESID 26 (G): C 171.415 171.415 173.688 -2.273 RESID 26 (G): CA 42.936 42.936 45.347 -2.411 RESID 26 (G): H 8.354 8.354 8.130 0.224 RESID 27 (A): N 123.381 123.381 124.410 -1.029 RESID 27 (A): HA 4.460 4.460 4.499 -0.039 RESID 27 (A): C 174.027 174.027 176.410 -2.383 RESID 27 (A): CA 49.327 49.327 51.926 -2.599 RESID 27 (A): CB 17.239 17.239 20.287 -3.048 RESID 27 (A): H 6.985 6.985 8.179 -1.194 RESID 28 (K): N 117.403 117.403 117.924 -0.521 RESID 28 (K): HA 4.670 4.670 4.857 -0.187 RESID 28 (K): C 171.111 171.111 174.603 -3.492 RESID 28 (K): CA 52.179 52.179 55.239 -3.060 RESID 28 (K): CB 34.430 34.430 36.510 -2.080 RESID 28 (K): H 8.514 8.514 8.907 -0.393 RESID 29 (V): N 117.856 117.856 120.702 -2.846 RESID 29 (V): HA 5.059 5.059 5.184 -0.125 RESID 29 (V): C 169.490 169.490 174.839 -5.349 RESID 29 (V): CA 56.865 56.865 59.674 -2.809 RESID 29 (V): CB 31.220 31.220 34.871 -3.651 RESID 29 (V): H 8.222 8.222 8.493 -0.271 RESID 30 (S): N 120.606 120.606 119.047 1.559 RESID 30 (S): HA 4.782 4.782 4.760 0.022 RESID 30 (S): C 170.056 170.056 172.388 -2.332 RESID 30 (S): CA 54.210 54.210 57.521 -3.311 RESID 30 (S): CB 62.973 62.973 65.268 -2.295 RESID 30 (S): H 8.616 8.616 8.797 -0.181 RESID 31 (T): N 112.519 112.519 119.175 -6.656 RESID 31 (T): HA 5.458 5.458 5.131 0.327 RESID 31 (T): C 171.658 171.658 173.170 -1.512 RESID 31 (T): CA 55.997 55.997 61.359 -5.362 RESID 31 (T): CB 69.505 69.505 71.101 -1.596 RESID 31 (T): H 8.289 8.289 8.292 -0.003 RESID 32 (K): N 119.281 119.281 123.653 -4.372 RESID 32 (K): HA 4.516 4.516 4.673 -0.157 RESID 32 (K): C 171.474 171.474 174.278 -2.804 RESID 32 (K): CA 52.702 52.702 54.663 -1.961 RESID 32 (K): CB 33.801 33.801 35.236 -1.435 RESID 32 (K): H 8.338 8.338 9.021 -0.683 RESID 33 (I): N 124.191 124.191 122.830 1.361 RESID 33 (I): HA 4.784 4.784 4.926 -0.142 RESID 33 (I): C 173.484 173.484 176.560 -3.076 RESID 33 (I): CA 57.117 57.117 60.011 -2.894 RESID 33 (I): CB 33.215 33.215 37.337 -4.122 RESID 33 (I): H 8.600 8.600 8.544 0.056 RESID 34 (V): N 121.673 121.673 123.402 -1.729 RESID 34 (V): HA 4.634 4.634 4.669 -0.035 RESID 34 (V): C 172.431 172.431 175.161 -2.730 RESID 34 (V): CA 56.386 56.386 59.459 -3.073 RESID 34 (V): CB 33.771 33.771 34.880 -1.109 RESID 34 (V): H 8.290 8.290 8.914 -0.624 RESID 35 (S): N 115.567 115.567 116.275 -0.708 RESID 35 (S): HA 4.383 4.383 4.727 -0.344 RESID 35 (S): C 171.802 171.802 175.305 -3.503 RESID 35 (S): CA 58.272 58.272 59.377 -1.105 RESID 35 (S): CB 60.316 60.316 63.178 -2.862 RESID 35 (S): H 8.211 8.211 8.405 -0.194 RESID 36 (G): N 113.901 113.901 112.469 1.432 RESID 36 (G): C 170.141 170.141 173.970 -3.829 RESID 36 (G): CA 40.427 40.427 43.941 -3.514 RESID 36 (G): H 9.139 9.139 8.491 0.648 RESID 37 (K): N 129.295 129.295 119.362 9.933 RESID 37 (K): HA 3.157 3.157 3.796 -0.639 RESID 37 (K): C 174.767 174.767 177.340 -2.573 RESID 37 (K): CA 55.258 55.258 58.389 -3.131 RESID 37 (K): CB 29.133 29.133 32.648 -3.515 RESID 37 (K): H 8.397 8.397 7.811 0.586 RESID 38 (T): N 109.702 109.702 114.447 -4.745 RESID 38 (T): HA 4.187 4.187 4.422 -0.235 RESID 38 (T): C 171.554 171.554 173.790 -2.236 RESID 38 (T): CA 56.978 56.978 61.221 -4.243 RESID 38 (T): CB 67.587 67.587 69.945 -2.358 RESID 38 (T): H 7.329 7.329 7.984 -0.655 RESID 39 (G): C 172.157 172.157 174.198 -2.041 RESID 39 (G): CA 43.730 43.730 46.163 -2.433 RESID 40 (N): N 129.447 129.447 123.160 6.287 RESID 40 (N): HA 5.328 5.328 5.456 -0.128 RESID 40 (N): C 173.472 173.472 175.539 -2.067 RESID 40 (N): CA 50.075 50.075 53.577 -3.502 RESID 40 (N): CB 37.921 37.921 40.658 -2.737 RESID 40 (N): H 10.806 10.806 8.800 2.006 RESID 41 (G): N 111.071 111.071 106.611 4.460 RESID 41 (G): C 166.402 166.402 171.794 -5.392 RESID 41 (G): CA 41.543 41.543 44.537 -2.994 RESID 41 (G): H 9.527 9.527 8.709 0.818 RESID 42 (M): N 118.852 118.852 119.379 -0.527 RESID 42 (M): HA 4.664 4.664 5.018 -0.354 RESID 42 (M): C 170.893 170.893 173.563 -2.670 RESID 42 (M): CA 51.269 51.269 53.773 -2.504 RESID 42 (M): CB 33.077 33.077 35.723 -2.646 RESID 42 (M): H 7.365 7.365 8.204 -0.839 RESID 43 (E): N 128.010 128.010 126.519 1.491 RESID 43 (E): HA 4.660 4.660 5.064 -0.404 RESID 43 (E): C 172.450 172.450 173.988 -1.538 RESID 43 (E): CA 51.351 51.351 54.435 -3.084 RESID 43 (E): CB 30.098 30.098 33.668 -3.570 RESID 43 (E): H 9.209 9.209 8.966 0.243 RESID 44 (V): N 131.323 131.323 125.534 5.789 RESID 44 (V): HA 4.158 4.158 4.567 -0.409 RESID 44 (V): C 171.459 171.459 173.046 -1.587 RESID 44 (V): CA 58.082 58.082 59.457 -1.375 RESID 44 (V): CB 28.634 28.634 35.453 -6.819 RESID 44 (V): H 8.875 8.875 8.537 0.338 RESID 45 (S): N 120.580 120.580 123.429 -2.849 RESID 45 (S): HA 4.765 4.765 4.921 -0.156 RESID 45 (S): C 170.275 170.275 172.364 -2.089 RESID 45 (S): CA 53.422 53.422 56.814 -3.392 RESID 45 (S): CB 61.255 61.255 65.169 -3.914 RESID 45 (S): H 8.367 8.367 8.350 0.017 RESID 46 (Y): N 123.307 123.307 122.201 1.106 RESID 46 (Y): HA 5.102 5.102 4.837 0.265 RESID 46 (Y): C 171.426 171.426 174.675 -3.249 RESID 46 (Y): CA 52.054 52.054 56.139 -4.085 RESID 46 (Y): CB 37.217 37.217 41.998 -4.780 RESID 46 (Y): H 8.334 8.334 8.946 -0.612 RESID 47 (T): N 118.464 118.464 119.696 -1.232 RESID 47 (T): HA 4.588 4.588 4.754 -0.166 RESID 47 (T): C 171.383 171.383 173.656 -2.273 RESID 47 (T): CA 57.858 57.858 61.067 -3.209 RESID 47 (T): CB 68.591 68.591 71.179 -2.588 RESID 47 (T): H 8.787 8.787 8.826 -0.039 RESID 48 (G): N 112.382 112.382 113.660 -1.278 RESID 48 (G): C 170.390 170.390 173.796 -3.406 RESID 48 (G): CA 42.053 42.053 44.161 -2.108 RESID 48 (G): H 7.539 7.539 8.343 -0.804 RESID 49 (T): N 106.661 106.661 110.479 -3.818 RESID 49 (T): HA 4.706 4.706 4.672 0.034 RESID 49 (T): C 172.345 172.345 176.154 -3.809 RESID 49 (T): CA 57.111 57.111 60.706 -3.595 RESID 49 (T): CB 69.501 69.501 71.486 -1.984 RESID 49 (T): H 7.897 7.897 7.897 -0.000 RESID 50 (T): N 118.387 118.387 111.640 6.747 RESID 50 (T): HA 3.909 3.909 4.182 -0.273 RESID 50 (T): C 172.491 172.491 174.327 -1.836 RESID 50 (T): CA 64.451 64.451 64.420 0.031 RESID 50 (T): CB 66.225 66.225 68.366 -2.141 RESID 50 (T): H 8.739 8.739 8.552 0.187 RESID 51 (D): N 117.881 117.881 118.781 -0.900 RESID 51 (D): HA 4.800 4.800 4.761 0.039 RESID 51 (D): C 172.713 172.713 175.395 -2.682 RESID 51 (D): CA 52.027 52.027 53.106 -1.079 RESID 51 (D): CB 38.434 38.434 41.143 -2.709 RESID 51 (D): H 8.562 8.562 7.988 0.574 RESID 52 (G): N 107.214 107.214 108.545 -1.331 RESID 52 (G): C 169.555 169.555 172.059 -2.504 RESID 52 (G): CA 42.765 42.765 44.774 -2.009 RESID 52 (G): H 7.486 7.486 7.759 -0.273 RESID 53 (Y): N 112.696 112.696 118.486 -5.790 RESID 53 (Y): HA 3.384 3.384 3.268 0.116 RESID 53 (Y): C 168.920 168.920 173.526 -4.606 RESID 53 (Y): CA 51.826 51.826 54.714 -2.888 RESID 53 (Y): CB 38.843 38.843 40.234 -1.391 RESID 53 (Y): H 6.745 6.745 7.935 -1.190 RESID 54 (W): N 112.565 112.565 116.532 -3.967 RESID 54 (W): HA 5.176 5.176 5.596 -0.420 RESID 54 (W): C 170.886 170.886 174.565 -3.679 RESID 54 (W): CA 52.083 52.083 55.560 -3.477 RESID 54 (W): CB 29.623 29.623 33.100 -3.477 RESID 54 (W): H 6.210 6.210 7.517 -1.307 RESID 55 (G): N 108.401 108.401 106.658 1.743 RESID 55 (G): C 167.661 167.661 171.372 -3.711 RESID 55 (G): CA 43.201 43.201 46.094 -2.893 RESID 55 (G): H 8.512 8.512 8.732 -0.220 RESID 56 (T): N 113.411 113.411 113.184 0.227 RESID 56 (T): HA 5.692 5.692 4.770 0.922 RESID 56 (T): C 170.091 170.091 172.543 -2.452 RESID 56 (T): CA 56.843 56.843 60.245 -3.402 RESID 56 (T): CB 68.755 68.755 71.170 -2.415 RESID 56 (T): H 9.346 9.346 8.947 0.399 RESID 57 (V): N 123.444 123.444 124.596 -1.152 RESID 57 (V): HA 5.286 5.286 4.829 0.457 RESID 57 (V): C 168.948 168.948 174.418 -5.470 RESID 57 (V): CA 55.687 55.687 61.437 -5.750 RESID 57 (V): CB 33.066 33.066 34.701 -1.635 RESID 57 (V): H 8.773 8.773 7.767 1.006 RESID 58 (Y): N 130.962 130.962 128.946 2.016 RESID 58 (Y): HA 4.399 4.399 4.375 0.024 RESID 58 (Y): C 171.811 171.811 173.918 -2.107 RESID 58 (Y): CA 50.946 50.946 55.931 -4.985 RESID 58 (Y): CB 34.494 34.494 40.377 -5.883 RESID 58 (Y): H 8.446 8.446 8.729 -0.283 RESID 59 (S): N 122.943 122.943 120.612 2.331 RESID 59 (S): HA 4.106 4.106 4.476 -0.370 RESID 59 (S): C 170.628 170.628 173.362 -2.734 RESID 59 (S): CA 55.201 55.201 56.479 -1.278 RESID 59 (S): CB 59.629 59.629 63.764 -4.135 RESID 59 (S): H 8.134 8.134 8.059 0.075 RESID 60 (L): N 127.052 127.052 129.596 -2.544 RESID 60 (L): HA 3.962 3.962 4.783 -0.821 RESID 60 (L): C 174.212 174.212 175.793 -1.581 RESID 60 (L): CA 49.918 49.918 52.642 -2.724 RESID 60 (L): CB 39.095 39.095 42.689 -3.594 RESID 60 (L): H 7.663 7.663 8.159 -0.496 RESID 61 (P): HA 4.356 4.356 4.199 0.157 RESID 61 (P): C 173.235 173.235 176.642 -3.407 RESID 61 (P): CA 61.138 61.138 64.337 -3.199 RESID 61 (P): CB 29.071 29.071 32.119 -3.048 RESID 62 (D): N 115.716 115.716 116.308 -0.592 RESID 62 (D): HA 4.601 4.601 4.706 -0.105 RESID 62 (D): C 172.630 172.630 175.627 -2.997 RESID 62 (D): CA 50.488 50.488 54.009 -3.521 RESID 62 (D): CB 39.854 39.854 43.025 -3.171 RESID 62 (D): H 6.803 6.803 7.927 -1.124 RESID 63 (G): N 112.661 112.661 108.614 4.047 RESID 63 (G): C 170.109 170.109 172.466 -2.357 RESID 63 (G): CA 42.805 42.805 44.228 -1.423 RESID 63 (G): H 8.317 8.317 8.441 -0.124 RESID 64 (D): N 114.863 114.863 118.848 -3.985 RESID 64 (D): HA 5.097 5.097 4.583 0.513 RESID 64 (D): C 174.212 174.212 176.346 -2.134 RESID 64 (D): CA 49.918 49.918 52.782 -2.864 RESID 64 (D): CB 36.885 36.885 40.216 -3.331 RESID 64 (D): H 7.648 7.648 7.778 -0.130 RESID 65 (W): N 130.890 130.890 124.248 6.642 RESID 65 (W): HA 5.181 5.181 5.086 0.095 RESID 65 (W): C 173.655 173.655 177.990 -4.335 RESID 65 (W): CA 51.834 51.834 56.797 -4.963 RESID 65 (W): CB 26.485 26.485 30.159 -3.674 RESID 65 (W): H 9.555 9.555 8.880 0.675 RESID 66 (S): N 113.932 113.932 116.866 -2.934 RESID 66 (S): HA 3.824 3.824 4.363 -0.539 RESID 66 (S): CA 59.471 59.471 61.042 -1.571 RESID 66 (S): CB 60.352 60.352 62.940 -2.588 RESID 66 (S): H 8.376 8.376 8.523 -0.147 RESID 67 (K): C 172.533 172.533 176.274 -3.741 RESID 68 (W): N 121.153 121.153 118.824 2.329 RESID 68 (W): HA 4.920 4.920 4.932 -0.012 RESID 68 (W): C 171.727 171.727 174.651 -2.924 RESID 68 (W): CA 53.278 53.278 57.270 -3.993 RESID 68 (W): CB 33.263 33.263 30.754 2.509 RESID 68 (W): H 7.864 7.864 8.290 -0.426 RESID 69 (L): C 175.012 175.012 175.666 -0.654 RESID 69 (L): CA 53.408 53.408 53.568 -0.160 RESID 69 (L): CB 43.978 43.978 44.820 -0.842 RESID 70 (K): N 117.211 117.211 118.230 -1.019 RESID 70 (K): HA 4.200 4.200 4.386 -0.186 RESID 70 (K): C 169.739 169.739 174.654 -4.915 RESID 70 (K): CA 50.494 50.494 54.374 -3.880 RESID 70 (K): CB 34.661 34.661 35.838 -1.177 RESID 70 (K): H 8.154 8.154 8.379 -0.225 RESID 71 (I): N 118.421 118.421 119.057 -0.636 RESID 71 (I): HA 5.020 5.020 4.541 0.479 RESID 71 (I): C 169.064 169.064 174.056 -4.992 RESID 71 (I): CA 55.070 55.070 59.317 -4.247 RESID 71 (I): CB 39.510 39.510 41.248 -1.738 RESID 71 (I): H 7.637 7.637 7.518 0.119 RESID 72 (S): N 120.731 120.731 120.340 0.391 RESID 72 (S): HA 5.685 5.685 5.327 0.358 RESID 72 (S): C 170.043 170.043 173.022 -2.979 RESID 72 (S): CA 52.116 52.116 56.677 -4.561 RESID 72 (S): CB 63.663 63.663 65.037 -1.373 RESID 72 (S): H 9.067 9.067 8.705 0.362 RESID 73 (F): N 117.217 117.217 120.721 -3.504 RESID 73 (F): HA 5.145 5.145 5.646 -0.501 RESID 73 (F): C 170.129 170.129 173.214 -3.085 RESID 73 (F): CA 53.597 53.597 55.761 -2.164 RESID 73 (F): CB 38.407 38.407 41.386 -2.979 RESID 73 (F): H 7.912 7.912 8.315 -0.403 RESID 74 (D): N 119.911 119.911 119.974 -0.063 RESID 74 (D): HA 5.960 5.960 5.759 0.201 RESID 74 (D): C 173.482 173.482 175.244 -1.762 RESID 74 (D): CA 50.670 50.670 54.004 -3.334 RESID 74 (D): CB 41.225 41.225 44.716 -3.491 RESID 74 (D): H 8.827 8.827 8.808 0.019 RESID 75 (I): N 121.069 121.069 121.654 -0.585 RESID 75 (I): HA 6.067 6.067 5.386 0.681 RESID 75 (I): C 171.095 171.095 173.355 -2.260 RESID 75 (I): CA 57.461 57.461 59.547 -2.086 RESID 75 (I): CB 41.564 41.564 42.802 -1.238 RESID 75 (I): H 9.550 9.550 9.098 0.452 RESID 76 (K): N 124.463 124.463 126.838 -2.375 RESID 76 (K): HA 4.633 4.633 4.858 -0.225 RESID 76 (K): C 172.004 172.004 174.352 -2.348 RESID 76 (K): CA 53.150 53.150 54.423 -1.273 RESID 76 (K): CB 32.389 32.389 36.288 -3.899 RESID 76 (K): H 8.274 8.274 8.699 -0.425 RESID 77 (S): N 119.033 119.033 119.544 -0.511 RESID 77 (S): HA 4.603 4.603 4.779 -0.176 RESID 77 (S): C 172.505 172.505 174.920 -2.415 RESID 77 (S): CA 54.728 54.728 57.828 -3.100 RESID 77 (S): CB 61.565 61.565 63.802 -2.237 RESID 77 (S): H 9.149 9.149 8.700 0.449 RESID 78 (V): N 119.790 119.790 121.605 -1.815 RESID 78 (V): HA 4.182 4.182 4.433 -0.251 RESID 78 (V): C 172.726 172.726 174.700 -1.974 RESID 78 (V): CA 59.438 59.438 61.391 -1.953 RESID 78 (V): CB 29.979 29.979 32.615 -2.636 RESID 78 (V): H 7.955 7.955 8.565 -0.610 RESID 79 (D): N 119.326 119.326 120.638 -1.312 RESID 79 (D): HA 4.548 4.548 4.669 -0.121 RESID 79 (D): C 174.036 174.036 177.336 -3.300 RESID 79 (D): CA 50.812 50.812 54.366 -3.554 RESID 79 (D): CB 38.852 38.852 42.111 -3.259 RESID 79 (D): H 8.067 8.067 7.513 0.554 RESID 80 (G): N 108.328 108.328 109.861 -1.533 RESID 80 (G): C 171.629 171.629 174.256 -2.627 RESID 80 (G): CA 42.838 42.838 45.600 -2.762 RESID 80 (G): H 8.210 8.210 8.378 -0.168 RESID 81 (S): N 116.160 116.160 115.343 0.817 RESID 81 (S): HA 4.377 4.377 4.685 -0.308 RESID 81 (S): C 171.425 171.425 173.419 -1.994 RESID 81 (S): CA 55.327 55.327 57.185 -1.858 RESID 81 (S): CB 61.781 61.781 65.750 -3.969 RESID 81 (S): H 8.026 8.026 7.831 0.195 RESID 82 (A): N 128.179 128.179 122.419 5.760 RESID 82 (A): HA 4.808 4.808 4.647 0.161 RESID 82 (A): C 173.052 173.052 176.859 -3.807 RESID 82 (A): CA 48.797 48.797 51.618 -2.821 RESID 82 (A): CB 16.231 16.231 19.349 -3.118 RESID 82 (A): H 8.575 8.575 8.399 0.176 RESID 83 (N): N 119.957 119.957 118.285 1.672 RESID 83 (N): HA 4.863 4.863 4.535 0.328 RESID 83 (N): C 170.563 170.563 174.846 -4.283 RESID 83 (N): CA 50.517 50.517 53.875 -3.358 RESID 83 (N): CB 38.523 38.523 39.200 -0.677 RESID 83 (N): H 8.181 8.181 8.096 0.085 RESID 84 (E): N 127.466 127.466 121.242 6.224 RESID 84 (E): HA 4.505 4.505 4.608 -0.103 RESID 84 (E): C 171.338 171.338 176.461 -5.123 RESID 84 (E): CA 54.564 54.564 56.336 -1.772 RESID 84 (E): CB 28.437 28.437 30.215 -1.778 RESID 84 (E): H 8.030 8.030 8.476 -0.446 RESID 85 (I): N 117.650 117.650 120.645 -2.995 RESID 85 (I): HA 4.441 4.441 4.560 -0.119 RESID 85 (I): C 171.646 171.646 173.356 -1.710 RESID 85 (I): CA 57.923 57.923 58.924 -1.001 RESID 85 (I): CB 40.072 40.072 41.522 -1.450 RESID 85 (I): H 8.785 8.785 8.694 0.091 RESID 86 (R): N 116.240 116.240 119.187 -2.947 RESID 86 (R): HA 5.223 5.223 5.219 0.004 RESID 86 (R): C 171.571 171.571 175.101 -3.530 RESID 86 (R): CA 52.830 52.830 53.903 -1.073 RESID 86 (R): CB 31.905 31.905 34.076 -2.171 RESID 86 (R): H 9.004 9.004 8.667 0.337 RESID 87 (F): N 123.240 123.240 122.940 0.300 RESID 87 (F): HA 5.283 5.283 6.035 -0.752 RESID 87 (F): C 170.766 170.766 175.225 -4.459 RESID 87 (F): CA 53.640 53.640 55.075 -1.435 RESID 87 (F): CB 39.828 39.828 42.167 -2.339 RESID 87 (F): H 9.078 9.078 9.176 -0.098 RESID 88 (M): N 129.716 129.716 120.898 8.818 RESID 88 (M): HA 5.645 5.645 5.931 -0.286 RESID 88 (M): C 170.510 170.510 174.217 -3.707 RESID 88 (M): CA 50.807 50.807 54.955 -4.148 RESID 88 (M): CB 37.032 37.032 37.722 -0.690 RESID 88 (M): H 8.668 8.668 9.514 -0.846 RESID 89 (I): N 124.543 124.543 122.637 1.906 RESID 89 (I): HA 4.319 4.319 4.982 -0.663 RESID 89 (I): C 170.827 170.827 174.065 -3.238 RESID 89 (I): CA 57.785 57.785 59.807 -2.022 RESID 89 (I): CB 38.731 38.731 42.007 -3.276 RESID 89 (I): H 9.092 9.092 9.216 -0.124 RESID 90 (A): N 128.515 128.515 129.207 -0.692 RESID 90 (A): C 175.845 175.845 175.897 -0.052 RESID 90 (A): CA 46.613 46.613 49.898 -3.285 RESID 90 (A): CB 18.115 18.115 21.061 -2.946 RESID 90 (A): H 8.586 8.586 9.100 -0.514 RESID 91 (E): N 121.430 121.430 125.691 -4.261 RESID 91 (E): HA 4.498 4.498 4.890 -0.392 RESID 91 (E): C 173.922 173.922 176.723 -2.801 RESID 91 (E): CA 52.879 52.879 54.674 -1.795 RESID 91 (E): CB 29.600 29.600 32.897 -3.297 RESID 91 (E): H 8.567 8.567 8.962 -0.395 RESID 92 (K): N 117.547 117.547 122.915 -5.368 RESID 92 (K): HA 4.162 4.162 4.490 -0.328 RESID 92 (K): C 174.625 174.625 176.214 -1.589 RESID 92 (K): CA 54.194 54.194 56.455 -2.261 RESID 92 (K): CB 30.310 30.310 33.559 -3.249 RESID 92 (K): H 7.811 7.811 8.662 -0.851 RESID 93 (S): N 114.967 114.967 117.407 -2.440 RESID 93 (S): HA 3.991 3.991 4.533 -0.542 RESID 93 (S): C 174.908 174.908 175.978 -1.070 RESID 93 (S): CA 53.457 53.457 57.411 -3.954 RESID 93 (S): CB 61.280 61.280 63.669 -2.389 RESID 93 (S): H 8.003 8.003 8.684 -0.681 RESID 94 (I): N 121.963 121.963 123.374 -1.411 RESID 94 (I): HA 4.213 4.213 3.903 0.310 RESID 94 (I): C 173.932 173.932 176.611 -2.679 RESID 94 (I): CA 60.133 60.133 63.253 -3.120 RESID 94 (I): CB 35.695 35.695 37.964 -2.269 RESID 94 (I): H 9.066 9.066 8.637 0.429 RESID 95 (N): N 117.377 117.377 118.347 -0.970 RESID 95 (N): HA 4.888 4.888 4.771 0.117 RESID 95 (N): C 173.552 173.552 175.980 -2.428 RESID 95 (N): CA 48.970 48.970 52.979 -4.009 RESID 95 (N): CB 36.412 36.412 38.709 -2.297 RESID 95 (N): H 8.017 8.017 8.031 -0.014 RESID 96 (G): N 106.661 106.661 108.643 -1.982 RESID 96 (G): C 170.491 170.491 173.722 -3.231 RESID 96 (G): CA 43.048 43.048 45.486 -2.438 RESID 96 (G): H 7.311 7.311 7.853 -0.542 RESID 97 (V): N 119.605 119.605 121.299 -1.694 RESID 97 (V): HA 4.191 4.191 4.362 -0.171 RESID 97 (V): C 173.482 173.482 175.782 -2.300 RESID 97 (V): CA 58.932 58.932 61.012 -2.080 RESID 97 (V): CB 30.676 30.676 33.199 -2.523 RESID 97 (V): H 7.551 7.551 7.326 0.225 RESID 98 (G): N 115.147 115.147 115.963 -0.816 RESID 98 (G): C 169.827 169.827 173.354 -3.527 RESID 98 (G): CA 42.612 42.612 45.315 -2.703 RESID 98 (G): H 8.655 8.655 8.702 -0.047 RESID 99 (D): N 119.229 119.229 122.353 -3.124 RESID 99 (D): HA 4.465 4.465 4.847 -0.382 RESID 99 (D): C 172.259 172.259 176.146 -3.887 RESID 99 (D): CA 50.287 50.287 53.817 -3.530 RESID 99 (D): CB 38.909 38.909 43.123 -4.214 RESID 99 (D): H 8.530 8.530 8.209 0.321 RESID 100 (G): N 109.038 109.038 106.722 2.316 RESID 100 (G): C 167.303 167.303 173.879 -6.576 RESID 100 (G): CA 39.866 39.866 45.924 -6.058 RESID 100 (G): H 8.065 8.065 8.731 -0.666 RESID 101 (E): N 120.180 120.180 117.405 2.775 RESID 101 (E): HA 3.977 3.977 4.760 -0.783 RESID 101 (E): C 173.370 173.370 174.343 -0.973 RESID 101 (E): CA 55.141 55.141 55.397 -0.256 RESID 101 (E): CB 30.889 30.889 34.038 -3.149 RESID 101 (E): H 8.192 8.192 7.628 0.564 RESID 102 (H): N 126.644 126.644 119.605 7.039 RESID 102 (H): HA 5.185 5.185 5.692 -0.507 RESID 102 (H): C 174.307 174.307 174.789 -0.482 RESID 102 (H): CA 52.679 52.679 54.258 -1.579 RESID 102 (H): CB 33.514 33.514 33.208 0.306 RESID 102 (H): H 9.908 9.908 8.683 1.225 RESID 103 (W): N 125.439 125.439 121.366 4.073 RESID 103 (W): HA 4.816 4.816 5.498 -0.682 RESID 103 (W): C 173.005 173.005 174.827 -1.822 RESID 103 (W): CA 54.621 54.621 56.586 -1.965 RESID 103 (W): CB 28.956 28.956 33.091 -4.135 RESID 103 (W): H 9.098 9.098 8.797 0.301 RESID 104 (V): N 113.640 113.640 116.922 -3.282 RESID 104 (V): HA 5.936 5.936 5.655 0.281 RESID 104 (V): C 173.157 173.157 173.600 -0.443 RESID 104 (V): CA 57.046 57.046 59.442 -2.396 RESID 104 (V): CB 35.223 35.223 35.791 -0.568 RESID 104 (V): H 10.072 10.072 9.522 0.550 RESID 105 (Y): N 123.214 123.214 123.719 -0.505 RESID 105 (Y): HA 4.445 4.445 4.818 -0.373 RESID 105 (Y): C 171.718 171.718 173.292 -1.574 RESID 105 (Y): CA 56.486 56.486 56.857 -0.371 RESID 105 (Y): CB 40.749 40.749 42.120 -1.371 RESID 105 (Y): H 9.042 9.042 9.335 -0.293 RESID 106 (S): N 123.621 123.621 120.891 2.730 RESID 106 (S): HA 5.034 5.034 5.285 -0.251 RESID 106 (S): C 170.101 170.101 172.621 -2.520 RESID 106 (S): CA 56.663 56.663 56.742 -0.079 RESID 106 (S): CB 60.890 60.890 65.473 -4.583 RESID 106 (S): H 7.675 7.675 7.967 -0.292 RESID 107 (I): N 119.859 119.859 118.576 1.283 RESID 107 (I): HA 4.559 4.559 4.432 0.127 RESID 107 (I): C 171.191 171.191 173.405 -2.214 RESID 107 (I): CA 56.820 56.820 59.391 -2.571 RESID 107 (I): CB 39.567 39.567 41.149 -1.582 RESID 107 (I): H 8.755 8.755 8.182 0.573 RESID 108 (T): N 118.462 118.462 112.399 6.063 RESID 108 (T): HA 4.803 4.803 5.064 -0.261 RESID 108 (T): C 170.167 170.167 173.660 -3.493 RESID 108 (T): CA 56.354 56.354 58.176 -1.822 RESID 108 (T): CB 67.243 67.243 69.233 -1.990 RESID 108 (T): H 8.692 8.692 8.136 0.556 RESID 109 (P): HA 4.181 4.181 4.447 -0.266 RESID 109 (P): C 171.335 171.335 175.698 -4.363 RESID 109 (P): CA 59.664 59.664 62.313 -2.649 RESID 109 (P): CB 29.828 29.828 32.463 -2.635 RESID 110 (D): N 123.374 123.374 119.877 3.497 RESID 110 (D): HA 4.971 4.971 4.866 0.105 RESID 110 (D): C 174.045 174.045 176.746 -2.701 RESID 110 (D): CA 49.837 49.837 53.554 -3.717 RESID 110 (D): CB 40.210 40.210 44.042 -3.832 RESID 110 (D): H 8.965 8.965 8.646 0.319 RESID 111 (S): N 112.070 112.070 115.553 -3.483 RESID 111 (S): HA 4.173 4.173 4.530 -0.357 RESID 111 (S): C 171.582 171.582 173.509 -1.927 RESID 111 (S): CA 58.137 58.137 59.397 -1.260 RESID 111 (S): CB 60.860 60.860 63.938 -3.078 RESID 111 (S): H 8.226 8.226 8.498 -0.272 RESID 112 (S): N 116.702 116.702 115.407 1.295 RESID 112 (S): HA 4.682 4.682 4.562 0.120 RESID 112 (S): C 170.184 170.184 173.668 -3.484 RESID 112 (S): CA 53.779 53.779 57.088 -3.309 RESID 112 (S): CB 62.682 62.682 64.868 -2.186 RESID 112 (S): H 7.869 7.869 7.519 0.350 RESID 113 (W): N 120.476 120.476 122.217 -1.741 RESID 113 (W): HA 4.355 4.355 4.675 -0.320 RESID 113 (W): C 174.499 174.499 176.823 -2.324 RESID 113 (W): CA 56.619 56.619 58.154 -1.535 RESID 113 (W): CB 27.001 27.001 29.975 -2.974 RESID 113 (W): H 8.260 8.260 8.597 -0.337 RESID 114 (K): N 123.347 123.347 124.848 -1.501 RESID 114 (K): HA 4.682 4.682 4.800 -0.118 RESID 114 (K): C 172.549 172.549 175.682 -3.133 RESID 114 (K): CA 52.647 52.647 54.602 -1.955 RESID 114 (K): CB 33.929 33.929 36.182 -2.253 RESID 114 (K): H 8.603 8.603 9.071 -0.468 RESID 115 (T): N 120.692 120.692 122.176 -1.484 RESID 115 (T): HA 5.022 5.022 4.641 0.381 RESID 115 (T): C 171.606 171.606 174.006 -2.400 RESID 115 (T): CA 59.400 59.400 62.898 -3.498 RESID 115 (T): CB 66.700 66.700 69.283 -2.583 RESID 115 (T): H 8.618 8.618 8.624 -0.006 RESID 116 (I): N 132.182 132.182 129.689 2.493 RESID 116 (I): HA 3.942 3.942 4.152 -0.210 RESID 116 (I): C 170.665 170.665 174.669 -4.004 RESID 116 (I): CA 56.163 56.163 58.664 -2.501 RESID 116 (I): CB 33.970 33.970 35.503 -1.533 RESID 116 (I): H 9.357 9.357 8.971 0.386 RESID 117 (E): N 124.224 124.224 126.222 -1.998 RESID 117 (E): HA 4.668 4.668 4.960 -0.292 RESID 117 (E): C 173.180 173.180 175.640 -2.460 RESID 117 (E): CA 51.479 51.479 55.080 -3.601 RESID 117 (E): CB 29.301 29.301 30.398 -1.097 RESID 117 (E): H 7.986 7.986 8.199 -0.213 RESID 118 (I): N 125.305 125.305 124.562 0.743 RESID 118 (I): HA 4.207 4.207 4.516 -0.309 RESID 118 (I): C 171.539 171.539 174.096 -2.557 RESID 118 (I): CA 55.340 55.340 57.812 -2.472 RESID 118 (I): CB 37.096 37.096 41.964 -4.868 RESID 118 (I): H 9.208 9.208 8.083 1.125 RESID 119 (P): HA 4.185 4.185 4.403 -0.218 RESID 119 (P): C 176.546 176.546 177.424 -0.878 RESID 119 (P): CA 59.165 59.165 62.831 -3.666 RESID 119 (P): CB 28.703 28.703 31.591 -2.888 RESID 120 (F): N 124.941 124.941 115.402 9.539 RESID 120 (F): HA 4.835 4.835 4.125 0.710 RESID 120 (F): C 175.393 175.393 177.035 -1.642 RESID 120 (F): CA 58.828 58.828 60.089 -1.261 RESID 120 (F): CB 34.994 34.994 36.297 -1.303 RESID 120 (F): H 8.057 8.057 8.041 0.016 RESID 121 (S): N 110.582 110.582 115.241 -4.659 RESID 121 (S): HA 4.428 4.428 4.259 0.169 RESID 121 (S): C 173.065 173.065 174.813 -1.748 RESID 121 (S): CA 57.242 57.242 60.523 -3.281 RESID 121 (S): CB 60.389 60.389 63.154 -2.765 RESID 121 (S): H 8.238 8.238 7.991 0.247 RESID 122 (S): N 117.167 117.167 115.015 2.152 RESID 122 (S): HA 4.720 4.720 4.547 0.173 RESID 122 (S): C 172.145 172.145 173.769 -1.624 RESID 122 (S): CA 57.380 57.380 59.004 -1.624 RESID 122 (S): CB 61.330 61.330 63.009 -1.679 RESID 122 (S): H 8.407 8.407 7.919 0.488 RESID 123 (F): N 119.784 119.784 122.347 -2.563 RESID 123 (F): HA 4.438 4.438 5.029 -0.591 RESID 123 (F): C 173.487 173.487 176.462 -2.975 RESID 123 (F): CA 58.515 58.515 60.035 -1.520 RESID 123 (F): CB 38.214 38.214 39.861 -1.647 RESID 123 (F): H 7.663 7.663 7.701 -0.038 RESID 124 (R): N 120.152 120.152 122.934 -2.782 RESID 124 (R): HA 5.152 5.152 5.024 0.128 RESID 124 (R): C 172.303 172.303 175.861 -3.558 RESID 124 (R): CA 50.922 50.922 54.372 -3.450 RESID 124 (R): CB 30.461 30.461 33.134 -2.673 RESID 124 (R): H 9.095 9.095 9.421 -0.326 RESID 125 (R): N 126.671 126.671 121.682 4.989 RESID 125 (R): HA 2.688 2.688 3.761 -1.073 RESID 125 (R): C 174.177 174.177 176.764 -2.587 RESID 125 (R): CA 54.626 54.626 56.183 -1.557 RESID 125 (R): CB 27.081 27.081 30.573 -3.492 RESID 125 (R): H 8.485 8.485 8.607 -0.122 RESID 126 (R): N 126.533 126.533 125.481 1.052 RESID 126 (R): HA 3.742 3.742 4.389 -0.647 RESID 126 (R): C 173.837 173.837 175.679 -1.842 RESID 126 (R): CA 55.420 55.420 56.195 -0.775 RESID 126 (R): CB 29.413 29.413 30.649 -1.236 RESID 126 (R): H 7.756 7.756 8.709 -0.953 RESID 127 (L): N 124.291 124.291 120.760 3.531 RESID 127 (L): HA 4.411 4.411 4.566 -0.155 RESID 127 (L): C 175.632 175.632 176.454 -0.822 RESID 127 (L): CA 52.824 52.824 55.919 -3.095 RESID 127 (L): CB 40.994 40.994 42.318 -1.324 RESID 127 (L): H 8.746 8.746 8.642 0.104 RESID 128 (D): N 116.139 116.139 118.527 -2.388 RESID 128 (D): HA 4.346 4.346 4.681 -0.335 RESID 128 (D): C 172.299 172.299 174.695 -2.396 RESID 128 (D): CA 52.295 52.295 53.934 -1.639 RESID 128 (D): CB 36.198 36.198 41.687 -5.489 RESID 128 (D): H 8.923 8.923 8.144 0.779 RESID 129 (Y): N 119.358 119.358 120.669 -1.311 RESID 129 (Y): HA 4.158 4.158 4.739 -0.581 RESID 129 (Y): C 169.718 169.718 173.368 -3.650 RESID 129 (Y): CA 56.097 56.097 57.686 -1.589 RESID 129 (Y): CB 38.202 38.202 39.904 -1.702 RESID 129 (Y): H 6.808 6.808 7.673 -0.865 RESID 130 (Q): N 121.192 121.192 124.599 -3.407 RESID 130 (Q): HA 3.665 3.665 4.289 -0.624 RESID 130 (Q): C 170.005 170.005 173.031 -3.026 RESID 130 (Q): CA 49.525 49.525 52.675 -3.150 RESID 130 (Q): CB 29.471 29.471 30.956 -1.485 RESID 130 (Q): H 6.138 6.138 7.840 -1.702 RESID 132 (P): HA 4.202 4.202 4.326 -0.124 RESID 132 (P): C 175.618 175.618 178.155 -2.537 RESID 132 (P): CA 61.875 61.875 64.136 -2.261 RESID 132 (P): CB 28.813 28.813 32.337 -3.524 RESID 133 (G): N 104.622 104.622 109.265 -4.643 RESID 133 (G): C 170.992 170.992 173.495 -2.503 RESID 133 (G): CA 42.218 42.218 44.154 -1.936 RESID 133 (G): H 8.204 8.204 7.998 0.206 RESID 134 (Q): N 116.451 116.451 120.778 -4.327 RESID 134 (Q): HA 4.167 4.167 4.370 -0.203 RESID 134 (Q): C 172.738 172.738 175.702 -2.964 RESID 134 (Q): CA 53.658 53.658 54.639 -0.981 RESID 134 (Q): CB 24.577 24.577 28.245 -3.668 RESID 134 (Q): H 7.066 7.066 7.607 -0.541 RESID 135 (D): N 118.307 118.307 124.490 -6.183 RESID 135 (D): HA 4.153 4.153 4.631 -0.478 RESID 135 (D): C 174.168 174.168 176.211 -2.043 RESID 135 (D): CA 51.528 51.528 54.219 -2.691 RESID 135 (D): CB 36.519 36.519 42.639 -6.120 RESID 135 (D): H 8.722 8.722 8.481 0.241 RESID 136 (M): N 114.437 114.437 122.498 -8.061 RESID 136 (M): HA 3.852 3.852 4.731 -0.879 RESID 136 (M): C 174.110 174.110 176.337 -2.227 RESID 136 (M): CA 54.294 54.294 55.187 -0.893 RESID 136 (M): CB 29.105 29.105 32.210 -3.105 RESID 136 (M): H 7.380 7.380 8.507 -1.127 RESID 137 (S): N 118.197 118.197 115.056 3.141 RESID 137 (S): HA 4.183 4.183 4.317 -0.134 RESID 137 (S): C 174.679 174.679 176.149 -1.470 RESID 137 (S): CA 57.691 57.691 59.438 -1.747 RESID 137 (S): CB 62.156 62.156 63.008 -0.852 RESID 137 (S): H 9.002 9.002 7.890 1.112 RESID 138 (G): N 114.627 114.627 111.131 3.496 RESID 138 (G): C 170.740 170.740 173.848 -3.108 RESID 138 (G): CA 44.014 44.014 45.522 -1.508 RESID 138 (G): H 10.464 10.464 8.937 1.527 RESID 139 (T): N 112.487 112.487 114.910 -2.423 RESID 139 (T): HA 4.316 4.316 4.666 -0.350 RESID 139 (T): C 167.706 167.706 173.630 -5.924 RESID 139 (T): CA 56.872 56.872 60.311 -3.439 RESID 139 (T): CB 68.681 68.681 71.116 -2.435 RESID 139 (T): H 8.316 8.316 7.800 0.516 RESID 140 (L): N 129.766 129.766 127.966 1.800 RESID 140 (L): HA 3.541 3.541 4.161 -0.620 RESID 140 (L): C 171.936 171.936 175.750 -3.814 RESID 140 (L): CA 50.995 50.995 54.212 -3.217 RESID 140 (L): CB 35.512 35.512 41.462 -5.950 RESID 140 (L): H 7.781 7.781 7.951 -0.170 RESID 141 (D): N 132.063 132.063 130.140 1.923 RESID 141 (D): HA 4.484 4.484 4.752 -0.268 RESID 141 (D): C 171.901 171.901 175.250 -3.349 RESID 141 (D): CA 51.431 51.431 53.334 -1.903 RESID 141 (D): CB 38.219 38.219 41.026 -2.807 RESID 141 (D): H 8.954 8.954 9.338 -0.384 RESID 142 (L): N 122.475 122.475 125.495 -3.020 RESID 142 (L): HA 3.540 3.540 4.010 -0.470 RESID 142 (L): C 172.708 172.708 176.221 -3.513 RESID 142 (L): CA 53.629 53.629 53.422 0.207 RESID 142 (L): CB 39.628 39.628 38.831 0.797 RESID 142 (L): H 7.702 7.702 8.364 -0.662 RESID 143 (D): N 112.399 112.399 119.634 -7.235 RESID 143 (D): HA 4.718 4.718 4.641 0.077 RESID 143 (D): C 173.424 173.424 175.838 -2.414 RESID 143 (D): CA 50.882 50.882 55.424 -4.542 RESID 143 (D): CB 37.017 37.017 42.877 -5.860 RESID 143 (D): H 8.253 8.253 7.926 0.328 RESID 144 (N): N 120.693 120.693 117.619 3.074 RESID 144 (N): HA 4.881 4.881 4.865 0.016 RESID 144 (N): C 171.019 171.019 172.949 -1.930 RESID 144 (N): CA 49.153 49.153 52.799 -3.646 RESID 144 (N): CB 37.920 37.920 39.941 -2.021 RESID 144 (N): H 7.681 7.681 8.046 -0.365 RESID 145 (I): N 122.946 122.946 119.063 3.883 RESID 145 (I): HA 3.597 3.597 4.430 -0.833 RESID 145 (I): C 172.200 172.200 175.895 -3.695 RESID 145 (I): CA 57.637 57.637 59.286 -1.649 RESID 145 (I): CB 32.982 32.982 38.375 -5.393 RESID 145 (I): H 8.703 8.703 7.702 1.001 RESID 146 (D): N 125.274 125.274 127.283 -2.009 RESID 146 (D): HA 4.431 4.431 4.681 -0.250 RESID 146 (D): C 172.775 172.775 175.811 -3.036 RESID 146 (D): CA 53.026 53.026 55.936 -2.910 RESID 146 (D): CB 43.625 43.625 43.528 0.097 RESID 146 (D): H 9.194 9.194 9.054 0.140 RESID 147 (S): N 108.415 108.415 112.247 -3.832 RESID 147 (S): HA 4.851 4.851 5.238 -0.387 RESID 147 (S): C 169.692 169.692 172.564 -2.872 RESID 147 (S): CA 54.325 54.325 57.844 -3.519 RESID 147 (S): CB 62.346 62.346 67.156 -4.811 RESID 147 (S): H 7.765 7.765 7.534 0.231 RESID 148 (I): N 109.704 109.704 116.545 -6.841 RESID 148 (I): HA 5.463 5.463 5.276 0.187 RESID 148 (I): C 171.705 171.705 173.963 -2.258 RESID 148 (I): CA 56.312 56.312 59.381 -3.069 RESID 148 (I): CB 38.556 38.556 41.522 -2.966 RESID 148 (I): H 7.831 7.831 8.996 -1.165 RESID 149 (H): N 118.204 118.204 122.402 -4.198 RESID 149 (H): HA 6.324 6.324 5.519 0.805 RESID 149 (H): C 174.039 174.039 174.598 -0.559 RESID 149 (H): CA 51.670 51.670 54.166 -2.496 RESID 149 (H): CB 33.792 33.792 34.015 -0.223 RESID 149 (H): H 9.155 9.155 9.337 -0.182 RESID 150 (F): N 116.683 116.683 122.758 -6.075 RESID 150 (F): HA 5.295 5.295 5.641 -0.346 RESID 150 (F): C 172.559 172.559 174.805 -2.246 RESID 150 (F): CA 56.294 56.294 56.337 -0.043 RESID 150 (F): CB 39.053 39.053 40.498 -1.445 RESID 150 (F): H 8.623 8.623 9.190 -0.567 RESID 151 (M): N 119.683 119.683 120.079 -0.396 RESID 151 (M): HA 4.459 4.459 5.449 -0.990 RESID 151 (M): C 170.023 170.023 174.688 -4.665 RESID 151 (M): CA 51.942 51.942 54.355 -2.413 RESID 151 (M): CB 34.707 34.707 38.883 -4.176 RESID 151 (M): H 9.610 9.610 9.527 0.083 RESID 152 (Y): N 116.891 116.891 118.336 -1.445 RESID 152 (Y): HA 3.877 3.877 3.384 0.493 RESID 152 (Y): C 171.384 171.384 173.647 -2.263 RESID 152 (Y): CA 55.106 55.106 56.682 -1.576 RESID 152 (Y): CB 36.669 36.669 37.580 -0.911 RESID 152 (Y): H 6.114 6.114 8.102 -1.988 RESID 153 (A): N 121.133 121.133 122.612 -1.479 RESID 153 (A): HA 3.950 3.950 3.908 0.042 RESID 153 (A): C 173.685 173.685 175.400 -1.715 RESID 153 (A): CA 48.918 48.918 51.568 -2.650 RESID 153 (A): CB 19.782 19.782 20.450 -0.668 RESID 153 (A): H 9.909 9.909 8.233 1.676 RESID 154 (N): N 114.548 114.548 114.067 0.481 RESID 154 (N): HA 4.997 4.997 4.630 0.367 RESID 154 (N): C 173.122 173.122 173.782 -0.660 RESID 154 (N): CA 49.762 49.762 52.656 -2.894 RESID 154 (N): CB 36.515 36.515 41.798 -5.283 RESID 154 (N): H 7.961 7.961 7.698 0.263 RESID 155 (N): N 116.529 116.529 119.336 -2.807 RESID 155 (N): HA 4.729 4.729 4.740 -0.011 RESID 155 (N): C 172.429 172.429 174.245 -1.816 RESID 155 (N): CA 50.297 50.297 53.817 -3.520 RESID 155 (N): CB 35.044 35.044 37.940 -2.896 RESID 155 (N): H 8.504 8.504 8.820 -0.316 RESID 156 (K): N 119.037 119.037 119.252 -0.215 RESID 156 (K): HA 4.542 4.542 4.886 -0.344 RESID 156 (K): C 173.806 173.806 174.973 -1.167 RESID 156 (K): CA 53.672 53.672 53.945 -0.273 RESID 156 (K): CB 30.240 30.240 36.498 -6.258 RESID 156 (K): H 8.163 8.163 8.245 -0.082 RESID 157 (S): N 115.687 115.687 113.916 1.771 RESID 157 (S): HA 4.846 4.846 4.776 0.070 RESID 157 (S): C 169.662 169.662 173.193 -3.531 RESID 157 (S): CA 55.522 55.522 57.676 -2.154 RESID 157 (S): CB 62.860 62.860 66.401 -3.541 RESID 157 (S): H 8.170 8.170 8.778 -0.608 RESID 158 (G): N 108.011 108.011 108.098 -0.087 RESID 158 (G): C 168.077 168.077 171.608 -3.531 RESID 158 (G): CA 43.379 43.379 45.591 -2.212 RESID 158 (G): H 6.737 6.737 8.779 -2.042 RESID 159 (K): N 116.527 116.527 119.345 -2.818 RESID 159 (K): HA 5.322 5.322 5.469 -0.147 RESID 159 (K): C 172.738 172.738 175.402 -2.664 RESID 159 (K): CA 52.823 52.823 54.566 -1.743 RESID 159 (K): CB 34.410 34.410 36.672 -2.263 RESID 159 (K): H 7.692 7.692 8.572 -0.880 RESID 160 (F): N 121.737 121.737 119.098 2.639 RESID 160 (F): HA 5.307 5.307 5.295 0.012 RESID 160 (F): C 167.848 167.848 172.446 -4.598 RESID 160 (F): CA 53.005 53.005 55.971 -2.966 RESID 160 (F): CB 38.936 38.936 42.629 -3.693 RESID 160 (F): H 8.645 8.645 8.781 -0.136 RESID 161 (V): N 119.613 119.613 114.714 4.899 RESID 161 (V): HA 5.163 5.163 5.296 -0.133 RESID 161 (V): C 170.425 170.425 174.147 -3.722 RESID 161 (V): CA 56.417 56.417 59.148 -2.731 RESID 161 (V): CB 31.741 31.741 34.498 -2.757 RESID 161 (V): H 9.139 9.139 9.026 0.113 RESID 162 (V): N 121.100 121.100 122.058 -0.958 RESID 162 (V): HA 5.772 5.772 5.571 0.201 RESID 162 (V): C 170.672 170.672 173.898 -3.226 RESID 162 (V): CA 55.473 55.473 60.008 -4.535 RESID 162 (V): CB 33.586 33.586 36.095 -2.509 RESID 162 (V): H 8.260 8.260 8.825 -0.565 RESID 163 (D): N 119.011 119.011 126.247 -7.236 RESID 163 (D): HA 5.400 5.400 5.447 -0.047 RESID 163 (D): C 172.263 172.263 174.549 -2.286 RESID 163 (D): CA 49.125 49.125 52.406 -3.281 RESID 163 (D): CB 42.234 42.234 43.929 -1.696 RESID 163 (D): H 9.062 9.062 8.886 0.176 RESID 164 (N): N 117.226 117.226 116.197 1.029 RESID 164 (N): HA 4.477 4.477 4.429 0.048 RESID 164 (N): C 170.700 170.700 174.363 -3.663 RESID 164 (N): CA 52.415 52.415 54.528 -2.113 RESID 164 (N): CB 35.103 35.103 36.896 -1.793 RESID 164 (N): H 9.715 9.715 8.956 0.759 RESID 165 (I): N 118.386 118.386 120.096 -1.710 RESID 165 (I): HA 5.254 5.254 4.587 0.667 RESID 165 (I): C 173.072 173.072 175.415 -2.343 RESID 165 (I): CA 58.897 58.897 61.796 -2.899 RESID 165 (I): CB 34.943 34.943 37.361 -2.418 RESID 165 (I): H 8.526 8.526 7.804 0.722 RESID 166 (K): N 127.554 127.554 126.309 1.245 RESID 166 (K): HA 4.978 4.978 4.851 0.127 RESID 166 (K): C 170.066 170.066 174.543 -4.477 RESID 166 (K): CA 52.194 52.194 54.619 -2.425 RESID 166 (K): CB 34.833 34.833 37.693 -2.860 RESID 166 (K): H 9.791 9.791 9.115 0.676 RESID 167 (L): N 120.406 120.406 121.350 -0.944 RESID 167 (L): HA 4.620 4.620 4.993 -0.373 RESID 167 (L): C 173.552 173.552 176.051 -2.499 RESID 167 (L): CA 50.392 50.392 53.654 -3.261 RESID 167 (L): CB 40.368 40.368 42.706 -2.337 RESID 167 (L): H 8.376 8.376 8.802 -0.426 RESID 168 (I): N 116.200 116.200 118.013 -1.813 RESID 168 (I): HA 4.806 4.806 4.648 0.158 RESID 168 (I): C 173.581 173.581 174.611 -1.030 RESID 168 (I): CA 57.129 57.129 58.781 -1.652 RESID 168 (I): CB 38.594 38.594 40.361 -1.767 RESID 168 (I): H 8.332 8.332 8.692 -0.360 RESID 169 (G): N 113.856 113.856 110.982 2.874 RESID 169 (G): C 169.165 169.165 173.402 -4.237 RESID 169 (G): CA 42.752 42.752 44.615 -1.863 RESID 169 (G): H 8.731 8.731 8.536 0.195 RESID 170 (A): N 123.523 123.523 121.478 2.045 RESID 170 (A): HA 4.104 4.104 4.748 -0.644 RESID 170 (A): C 175.017 175.017 176.031 -1.014 RESID 170 (A): CA 49.114 49.114 51.427 -2.313 RESID 170 (A): CB 16.804 16.804 20.673 -3.869 RESID 170 (A): H 8.240 8.240 8.383 -0.143 RESID 171 (L): N 122.226 122.226 120.445 1.781 RESID 171 (L): HA 4.182 4.182 4.632 -0.450 RESID 171 (L): C 174.354 174.354 175.156 -0.802 RESID 171 (L): CA 52.417 52.417 55.019 -2.602 RESID 171 (L): CB 39.826 39.826 43.236 -3.410 RESID 171 (L): H 8.044 8.044 8.333 -0.289 N HA C CA CB H RESID 5 (V): -3.866 0.023 -3.598 -2.312 -2.455 -0.506 RESID 6 (G): -1.831 ----- -2.493 -2.284 ----- -0.035 RESID 7 (E): -6.124 0.482 -2.553 -3.034 -2.057 0.077 RESID 8 (K): -4.095 -0.557 -3.554 -2.122 -2.532 -0.450 RESID 9 (M): 5.543 -0.074 -2.111 -3.351 -4.671 0.227 RESID 10 (L): 8.235 -0.081 -2.377 -1.656 -3.272 1.226 RESID 11 (D): -1.933 -0.188 -3.414 -0.231 -3.731 0.070 RESID 12 (D): 3.816 0.088 -1.397 -2.824 -4.386 -0.537 RESID 13 (F): 2.392 -0.076 -3.751 -1.364 -4.642 1.517 RESID 14 (E): -5.603 0.571 -2.829 -5.795 -5.300 0.020 RESID 15 (G): 2.342 ----- -2.288 -3.463 ----- 0.128 RESID 16 (V): 2.541 -0.280 -2.437 -2.187 -4.970 -0.073 RESID 17 (L): -2.351 0.009 -1.813 -3.179 -3.499 -0.150 RESID 18 (N): 3.828 0.060 -2.182 -1.479 -2.267 0.817 RESID 19 (W): -0.163 -0.332 -1.627 -1.078 -4.606 -1.150 RESID 20 (G): 1.551 ----- -2.440 -3.488 ----- 0.825 RESID 21 (S): -4.265 0.423 -3.534 -2.105 -0.934 0.608 RESID 22 (Y): -2.457 0.015 -2.882 -3.263 -2.072 -0.124 RESID 23 (S): -5.541 -0.243 -3.664 -1.066 -4.351 0.081 RESID 24 (G): -3.933 ----- -5.612 -1.114 ----- -0.656 RESID 25 (E): -2.962 -0.231 -2.420 -3.675 -2.551 0.146 RESID 26 (G): 0.152 ----- -2.273 -2.411 ----- 0.224 RESID 27 (A): -1.029 -0.039 -2.383 -2.599 -3.048 -1.194 RESID 28 (K): -0.521 -0.187 -3.492 -3.060 -2.080 -0.393 RESID 29 (V): -2.846 -0.125 -5.349 -2.809 -3.651 -0.271 RESID 30 (S): 1.559 0.022 -2.332 -3.311 -2.295 -0.181 RESID 31 (T): -6.656 0.327 -1.512 -5.362 -1.596 -0.003 RESID 32 (K): -4.372 -0.157 -2.804 -1.961 -1.435 -0.683 RESID 33 (I): 1.361 -0.142 -3.076 -2.894 -4.122 0.056 RESID 34 (V): -1.729 -0.035 -2.730 -3.073 -1.109 -0.624 RESID 35 (S): -0.708 -0.344 -3.503 -1.105 -2.862 -0.194 RESID 36 (G): 1.432 ----- -3.829 -3.514 ----- 0.648 RESID 37 (K): 9.933 -0.639 -2.573 -3.131 -3.515 0.586 RESID 38 (T): -4.745 -0.235 -2.236 -4.243 -2.358 -0.655 RESID 39 (G): ----- ----- -2.041 -2.433 ----- ----- RESID 40 (N): 6.287 -0.128 -2.067 -3.502 -2.737 2.006 RESID 41 (G): 4.460 ----- -5.392 -2.994 ----- 0.818 RESID 42 (M): -0.527 -0.354 -2.670 -2.504 -2.646 -0.839 RESID 43 (E): 1.491 -0.404 -1.538 -3.084 -3.570 0.243 RESID 44 (V): 5.789 -0.409 -1.587 -1.375 -6.819 0.338 RESID 45 (S): -2.849 -0.156 -2.089 -3.392 -3.914 0.017 RESID 46 (Y): 1.106 0.265 -3.249 -4.085 -4.780 -0.612 RESID 47 (T): -1.232 -0.166 -2.273 -3.209 -2.588 -0.039 RESID 48 (G): -1.278 ----- -3.406 -2.108 ----- -0.804 RESID 49 (T): -3.818 0.034 -3.809 -3.595 -1.984 -0.000 RESID 50 (T): 6.747 -0.273 -1.836 0.031 -2.141 0.187 RESID 51 (D): -0.900 0.039 -2.682 -1.079 -2.709 0.574 RESID 52 (G): -1.331 ----- -2.504 -2.009 ----- -0.273 RESID 53 (Y): -5.790 0.116 -4.606 -2.888 -1.391 -1.190 RESID 54 (W): -3.967 -0.420 -3.679 -3.477 -3.477 -1.307 RESID 55 (G): 1.743 ----- -3.711 -2.893 ----- -0.220 RESID 56 (T): 0.227 0.922 -2.452 -3.402 -2.415 0.399 RESID 57 (V): -1.152 0.457 -5.470 -5.750 -1.635 1.006 RESID 58 (Y): 2.016 0.024 -2.107 -4.985 -5.883 -0.283 RESID 59 (S): 2.331 -0.370 -2.734 -1.278 -4.135 0.075 RESID 60 (L): -2.544 -0.821 -1.581 -2.724 -3.594 -0.496 RESID 61 (P): ----- 0.157 -3.407 -3.199 -3.048 ----- RESID 62 (D): -0.592 -0.105 -2.997 -3.521 -3.171 -1.124 RESID 63 (G): 4.047 ----- -2.357 -1.423 ----- -0.124 RESID 64 (D): -3.985 0.513 -2.134 -2.864 -3.331 -0.130 RESID 65 (W): 6.642 0.095 -4.335 -4.963 -3.674 0.675 RESID 66 (S): -2.934 -0.539 ----- -1.571 -2.588 -0.147 RESID 67 (K): ----- ----- -3.741 ----- ----- ----- RESID 68 (W): 2.329 -0.012 -2.924 -3.993 2.509 -0.426 RESID 69 (L): ----- ----- -0.654 -0.160 -0.842 ----- RESID 70 (K): -1.019 -0.186 -4.915 -3.880 -1.177 -0.225 RESID 71 (I): -0.636 0.479 -4.992 -4.247 -1.738 0.119 RESID 72 (S): 0.391 0.358 -2.979 -4.561 -1.373 0.362 RESID 73 (F): -3.504 -0.501 -3.085 -2.164 -2.979 -0.403 RESID 74 (D): -0.063 0.201 -1.762 -3.334 -3.491 0.019 RESID 75 (I): -0.585 0.681 -2.260 -2.086 -1.238 0.452 RESID 76 (K): -2.375 -0.225 -2.348 -1.273 -3.899 -0.425 RESID 77 (S): -0.511 -0.176 -2.415 -3.100 -2.237 0.449 RESID 78 (V): -1.815 -0.251 -1.974 -1.953 -2.636 -0.610 RESID 79 (D): -1.312 -0.121 -3.300 -3.554 -3.259 0.554 RESID 80 (G): -1.533 ----- -2.627 -2.762 ----- -0.168 RESID 81 (S): 0.817 -0.308 -1.994 -1.858 -3.969 0.195 RESID 82 (A): 5.760 0.161 -3.807 -2.821 -3.118 0.176 RESID 83 (N): 1.672 0.328 -4.283 -3.358 -0.677 0.085 RESID 84 (E): 6.224 -0.103 -5.123 -1.772 -1.778 -0.446 RESID 85 (I): -2.995 -0.119 -1.710 -1.001 -1.450 0.091 RESID 86 (R): -2.947 0.004 -3.530 -1.073 -2.171 0.337 RESID 87 (F): 0.300 -0.752 -4.459 -1.435 -2.339 -0.098 RESID 88 (M): 8.818 -0.286 -3.707 -4.148 -0.690 -0.846 RESID 89 (I): 1.906 -0.663 -3.238 -2.022 -3.276 -0.124 RESID 90 (A): -0.692 ----- -0.052 -3.285 -2.946 -0.514 RESID 91 (E): -4.261 -0.392 -2.801 -1.795 -3.297 -0.395 RESID 92 (K): -5.368 -0.328 -1.589 -2.261 -3.249 -0.851 RESID 93 (S): -2.440 -0.542 -1.070 -3.954 -2.389 -0.681 RESID 94 (I): -1.411 0.310 -2.679 -3.120 -2.269 0.429 RESID 95 (N): -0.970 0.117 -2.428 -4.009 -2.297 -0.014 RESID 96 (G): -1.982 ----- -3.231 -2.438 ----- -0.542 RESID 97 (V): -1.694 -0.171 -2.300 -2.080 -2.523 0.225 RESID 98 (G): -0.816 ----- -3.527 -2.703 ----- -0.047 RESID 99 (D): -3.124 -0.382 -3.887 -3.530 -4.214 0.321 RESID 100 (G): 2.316 ----- -6.576 -6.058 ----- -0.666 RESID 101 (E): 2.775 -0.783 -0.973 -0.256 -3.149 0.564 RESID 102 (H): 7.039 -0.507 -0.482 -1.579 0.306 1.225 RESID 103 (W): 4.073 -0.682 -1.822 -1.965 -4.135 0.301 RESID 104 (V): -3.282 0.281 -0.443 -2.396 -0.568 0.550 RESID 105 (Y): -0.505 -0.373 -1.574 -0.371 -1.371 -0.293 RESID 106 (S): 2.730 -0.251 -2.520 -0.079 -4.583 -0.292 RESID 107 (I): 1.283 0.127 -2.214 -2.571 -1.582 0.573 RESID 108 (T): 6.063 -0.261 -3.493 -1.822 -1.990 0.556 RESID 109 (P): ----- -0.266 -4.363 -2.649 -2.635 ----- RESID 110 (D): 3.497 0.105 -2.701 -3.717 -3.832 0.319 RESID 111 (S): -3.483 -0.357 -1.927 -1.260 -3.078 -0.272 RESID 112 (S): 1.295 0.120 -3.484 -3.309 -2.186 0.350 RESID 113 (W): -1.741 -0.320 -2.324 -1.535 -2.974 -0.337 RESID 114 (K): -1.501 -0.118 -3.133 -1.955 -2.253 -0.468 RESID 115 (T): -1.484 0.381 -2.400 -3.498 -2.583 -0.006 RESID 116 (I): 2.493 -0.210 -4.004 -2.501 -1.533 0.386 RESID 117 (E): -1.998 -0.292 -2.460 -3.601 -1.097 -0.213 RESID 118 (I): 0.743 -0.309 -2.557 -2.472 -4.868 1.125 RESID 119 (P): ----- -0.218 -0.878 -3.666 -2.888 ----- RESID 120 (F): 9.539 0.710 -1.642 -1.261 -1.303 0.016 RESID 121 (S): -4.659 0.169 -1.748 -3.281 -2.765 0.247 RESID 122 (S): 2.152 0.173 -1.624 -1.624 -1.679 0.488 RESID 123 (F): -2.563 -0.591 -2.975 -1.520 -1.647 -0.038 RESID 124 (R): -2.782 0.128 -3.558 -3.450 -2.673 -0.326 RESID 125 (R): 4.989 -1.073 -2.587 -1.557 -3.492 -0.122 RESID 126 (R): 1.052 -0.647 -1.842 -0.775 -1.236 -0.953 RESID 127 (L): 3.531 -0.155 -0.822 -3.095 -1.324 0.104 RESID 128 (D): -2.388 -0.335 -2.396 -1.639 -5.489 0.779 RESID 129 (Y): -1.311 -0.581 -3.650 -1.589 -1.702 -0.865 RESID 130 (Q): -3.407 -0.624 -3.026 -3.150 -1.485 -1.702 RESID 132 (P): ----- -0.124 -2.537 -2.261 -3.524 ----- RESID 133 (G): -4.643 ----- -2.503 -1.936 ----- 0.206 RESID 134 (Q): -4.327 -0.203 -2.964 -0.981 -3.668 -0.541 RESID 135 (D): -6.183 -0.478 -2.043 -2.691 -6.120 0.241 RESID 136 (M): -8.061 -0.879 -2.227 -0.893 -3.105 -1.127 RESID 137 (S): 3.141 -0.134 -1.470 -1.747 -0.852 1.112 RESID 138 (G): 3.496 ----- -3.108 -1.508 ----- 1.527 RESID 139 (T): -2.423 -0.350 -5.924 -3.439 -2.435 0.516 RESID 140 (L): 1.800 -0.620 -3.814 -3.217 -5.950 -0.170 RESID 141 (D): 1.923 -0.268 -3.349 -1.903 -2.807 -0.384 RESID 142 (L): -3.020 -0.470 -3.513 0.207 0.797 -0.662 RESID 143 (D): -7.235 0.077 -2.414 -4.542 -5.860 0.328 RESID 144 (N): 3.074 0.016 -1.930 -3.646 -2.021 -0.365 RESID 145 (I): 3.883 -0.833 -3.695 -1.649 -5.393 1.001 RESID 146 (D): -2.009 -0.250 -3.036 -2.910 0.097 0.140 RESID 147 (S): -3.832 -0.387 -2.872 -3.519 -4.811 0.231 RESID 148 (I): -6.841 0.187 -2.258 -3.069 -2.966 -1.165 RESID 149 (H): -4.198 0.805 -0.559 -2.496 -0.223 -0.182 RESID 150 (F): -6.075 -0.346 -2.246 -0.043 -1.445 -0.567 RESID 151 (M): -0.396 -0.990 -4.665 -2.413 -4.176 0.083 RESID 152 (Y): -1.445 0.493 -2.263 -1.576 -0.911 -1.988 RESID 153 (A): -1.479 0.042 -1.715 -2.650 -0.668 1.676 RESID 154 (N): 0.481 0.367 -0.660 -2.894 -5.283 0.263 RESID 155 (N): -2.807 -0.011 -1.816 -3.520 -2.896 -0.316 RESID 156 (K): -0.215 -0.344 -1.167 -0.273 -6.258 -0.082 RESID 157 (S): 1.771 0.070 -3.531 -2.154 -3.541 -0.608 RESID 158 (G): -0.087 ----- -3.531 -2.212 ----- -2.042 RESID 159 (K): -2.818 -0.147 -2.664 -1.743 -2.263 -0.880 RESID 160 (F): 2.639 0.012 -4.598 -2.966 -3.693 -0.136 RESID 161 (V): 4.899 -0.133 -3.722 -2.731 -2.757 0.113 RESID 162 (V): -0.958 0.201 -3.226 -4.535 -2.509 -0.565 RESID 163 (D): -7.236 -0.047 -2.286 -3.281 -1.696 0.176 RESID 164 (N): 1.029 0.048 -3.663 -2.113 -1.793 0.759 RESID 165 (I): -1.710 0.667 -2.343 -2.899 -2.418 0.722 RESID 166 (K): 1.245 0.127 -4.477 -2.425 -2.860 0.676 RESID 167 (L): -0.944 -0.373 -2.499 -3.261 -2.337 -0.426 RESID 168 (I): -1.813 0.158 -1.030 -1.652 -1.767 -0.360 RESID 169 (G): 2.874 ----- -4.237 -1.863 ----- 0.195 RESID 170 (A): 2.045 -0.644 -1.014 -2.313 -3.869 -0.143 RESID 171 (L): 1.781 -0.450 -0.802 -2.602 -3.410 -0.289 DATA CS_STAT_INFO N RMS: 3.619 ppm Count: 160 Average Difference: 0.342 +/- 3.614 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 184 Average Difference: 0.132 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 2.990 ppm Count: 166 Average Difference: 2.764 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 2.813 ppm Count: 166 Average Difference: 2.558 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 3.117 ppm Count: 146 Average Difference: 2.753 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 160 Average Difference: 0.036 +/- 0.648 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 123.593 -4.682 RESID 2 (A): HA 4.038 4.038 4.651 -0.613 RESID 2 (A): C 173.886 173.886 176.755 -2.869 RESID 2 (A): CA 48.021 48.021 51.815 -3.794 RESID 2 (A): CB 19.688 19.688 20.228 -0.540 RESID 2 (A): H 9.493 9.493 7.897 1.596 RESID 5 (V): N 119.415 119.415 116.121 3.294 RESID 5 (V): HA 4.069 4.069 4.207 -0.138 RESID 5 (V): C 173.798 173.798 174.517 -0.719 RESID 5 (V): CA 59.682 59.682 61.231 -1.549 RESID 5 (V): CB 29.997 29.997 35.265 -5.268 RESID 5 (V): H 7.656 7.656 7.350 0.306 RESID 6 (G): N 112.487 112.487 113.088 -0.601 RESID 6 (G): C 170.516 170.516 173.086 -2.570 RESID 6 (G): CA 43.067 43.067 44.331 -1.264 RESID 6 (G): H 8.680 8.680 8.284 0.396 RESID 7 (E): N 117.326 117.326 118.433 -1.107 RESID 7 (E): HA 5.244 5.244 4.808 0.436 RESID 7 (E): C 172.529 172.529 175.243 -2.714 RESID 7 (E): CA 52.023 52.023 55.393 -3.370 RESID 7 (E): CB 31.125 31.125 32.892 -1.768 RESID 7 (E): H 7.947 7.947 8.259 -0.312 RESID 8 (K): N 122.590 122.590 120.673 1.917 RESID 8 (K): HA 4.168 4.168 4.840 -0.672 RESID 8 (K): C 171.730 171.730 175.294 -3.564 RESID 8 (K): CA 52.385 52.385 54.597 -2.212 RESID 8 (K): CB 32.800 32.800 35.025 -2.225 RESID 8 (K): H 8.231 8.231 8.818 -0.587 RESID 9 (M): N 128.561 128.561 123.114 5.447 RESID 9 (M): HA 4.307 4.307 4.574 -0.267 RESID 9 (M): C 172.803 172.803 175.322 -2.519 RESID 9 (M): CA 52.889 52.889 54.753 -1.864 RESID 9 (M): CB 27.937 27.937 33.224 -5.287 RESID 9 (M): H 8.911 8.911 8.772 0.139 RESID 10 (L): N 129.819 129.819 125.163 4.656 RESID 10 (L): HA 4.529 4.529 4.665 -0.136 RESID 10 (L): C 174.825 174.825 176.915 -2.090 RESID 10 (L): CA 53.397 53.397 54.852 -1.456 RESID 10 (L): CB 40.054 40.054 43.054 -3.000 RESID 10 (L): H 9.648 9.648 8.417 1.231 RESID 11 (D): N 115.392 115.392 116.848 -1.456 RESID 11 (D): HA 4.544 4.544 4.784 -0.240 RESID 11 (D): C 170.600 170.600 173.876 -3.276 RESID 11 (D): CA 53.030 53.030 54.090 -1.060 RESID 11 (D): CB 39.845 39.845 44.885 -5.040 RESID 11 (D): H 7.998 7.998 7.863 0.135 RESID 12 (D): N 124.013 124.013 119.016 4.997 RESID 12 (D): HA 4.660 4.660 4.529 0.131 RESID 12 (D): C 174.882 174.882 176.026 -1.144 RESID 12 (D): CA 50.115 50.115 53.592 -3.477 RESID 12 (D): CB 37.821 37.821 41.891 -4.070 RESID 12 (D): H 7.883 7.883 8.395 -0.512 RESID 13 (F): N 117.201 117.201 113.806 3.395 RESID 13 (F): HA 4.053 4.053 4.123 -0.070 RESID 13 (F): C 171.859 171.859 175.703 -3.844 RESID 13 (F): CA 58.666 58.666 59.925 -1.259 RESID 13 (F): CB 31.854 31.854 36.575 -4.721 RESID 13 (F): H 9.163 9.163 7.991 1.172 RESID 14 (E): N 112.860 112.860 118.606 -5.746 RESID 14 (E): HA 4.851 4.851 4.228 0.623 RESID 14 (E): C 175.090 175.090 177.321 -2.231 RESID 14 (E): CA 51.695 51.695 57.798 -6.103 RESID 14 (E): CB 24.660 24.660 29.710 -5.050 RESID 14 (E): H 7.999 7.999 7.844 0.155 RESID 15 (G): N 110.114 110.114 107.250 2.864 RESID 15 (G): C 171.456 171.456 173.664 -2.208 RESID 15 (G): CA 41.552 41.552 44.084 -2.532 RESID 15 (G): H 7.933 7.933 7.757 0.176 RESID 16 (V): N 121.850 121.850 120.023 1.827 RESID 16 (V): HA 4.038 4.038 4.214 -0.176 RESID 16 (V): C 172.975 172.975 175.762 -2.787 RESID 16 (V): CA 59.093 59.093 61.846 -2.753 RESID 16 (V): CB 29.945 29.945 32.729 -2.784 RESID 16 (V): H 8.122 8.122 8.295 -0.173 RESID 17 (L): N 124.314 124.314 128.211 -3.897 RESID 17 (L): HA 4.663 4.663 4.628 0.035 RESID 17 (L): C 174.567 174.567 176.518 -1.951 RESID 17 (L): CA 52.524 52.524 55.872 -3.348 RESID 17 (L): CB 38.660 38.660 42.430 -3.770 RESID 17 (L): H 8.406 8.406 8.608 -0.202 RESID 18 (N): N 127.412 127.412 124.076 3.336 RESID 18 (N): HA 4.871 4.871 4.940 -0.069 RESID 18 (N): C 171.344 171.344 174.701 -3.357 RESID 18 (N): CA 50.842 50.842 52.400 -1.558 RESID 18 (N): CB 36.763 36.763 38.755 -1.992 RESID 18 (N): H 9.816 9.816 8.997 0.819 RESID 19 (W): N 119.781 119.781 121.003 -1.222 RESID 19 (W): HA 4.839 4.839 5.304 -0.465 RESID 19 (W): C 174.849 174.849 177.310 -2.461 RESID 19 (W): CA 55.103 55.103 56.145 -1.042 RESID 19 (W): CB 27.089 27.089 31.087 -3.998 RESID 19 (W): H 6.885 6.885 7.807 -0.922 RESID 20 (G): N 113.314 113.314 110.689 2.625 RESID 20 (G): C 171.151 171.151 173.596 -2.445 RESID 20 (G): CA 40.888 40.888 44.541 -3.653 RESID 20 (G): H 9.462 9.462 9.039 0.423 RESID 21 (S): N 115.038 115.038 121.981 -6.943 RESID 21 (S): HA 5.475 5.475 5.031 0.444 RESID 21 (S): C 170.160 170.160 174.025 -3.865 RESID 21 (S): CA 55.822 55.822 58.445 -2.623 RESID 21 (S): CB 63.809 63.809 64.570 -0.761 RESID 21 (S): H 8.859 8.859 8.468 0.391 RESID 22 (Y): N 118.021 118.021 120.536 -2.515 RESID 22 (Y): HA 5.101 5.101 4.950 0.151 RESID 22 (Y): C 170.458 170.458 173.253 -2.795 RESID 22 (Y): CA 53.421 53.421 56.356 -2.935 RESID 22 (Y): CB 37.562 37.562 40.772 -3.210 RESID 22 (Y): H 8.649 8.649 9.051 -0.402 RESID 23 (S): N 109.482 109.482 115.977 -6.495 RESID 23 (S): HA 4.678 4.678 5.137 -0.459 RESID 23 (S): C 169.706 169.706 173.369 -3.663 RESID 23 (S): CA 55.522 55.522 56.473 -0.951 RESID 23 (S): CB 62.032 62.032 66.852 -4.820 RESID 23 (S): H 8.313 8.313 8.313 0.000 RESID 24 (G): N 103.259 103.259 106.655 -3.396 RESID 24 (G): C 170.001 170.001 173.105 -3.104 RESID 24 (G): CA 42.577 42.577 46.011 -3.434 RESID 24 (G): H 7.126 7.126 8.165 -1.039 RESID 25 (E): N 116.189 116.189 117.720 -1.531 RESID 25 (E): HA 3.900 3.900 3.980 -0.080 RESID 25 (E): C 173.537 173.537 176.985 -3.448 RESID 25 (E): CA 53.365 53.365 57.373 -4.008 RESID 25 (E): CB 24.862 24.862 28.313 -3.451 RESID 25 (E): H 8.893 8.893 9.105 -0.212 RESID 26 (G): N 106.643 106.643 102.774 3.869 RESID 26 (G): C 171.415 171.415 173.776 -2.361 RESID 26 (G): CA 42.936 42.936 44.852 -1.915 RESID 26 (G): H 8.354 8.354 8.477 -0.123 RESID 27 (A): N 123.381 123.381 122.425 0.956 RESID 27 (A): HA 4.460 4.460 4.457 0.003 RESID 27 (A): C 174.027 174.027 175.956 -1.929 RESID 27 (A): CA 49.327 49.327 52.123 -2.796 RESID 27 (A): CB 17.239 17.239 20.725 -3.486 RESID 27 (A): H 6.985 6.985 7.555 -0.570 RESID 28 (K): N 117.403 117.403 118.093 -0.690 RESID 28 (K): HA 4.670 4.670 4.809 -0.139 RESID 28 (K): C 171.111 171.111 174.842 -3.731 RESID 28 (K): CA 52.179 52.179 55.309 -3.130 RESID 28 (K): CB 34.430 34.430 36.959 -2.529 RESID 28 (K): H 8.514 8.514 8.421 0.093 RESID 29 (V): N 117.856 117.856 122.730 -4.874 RESID 29 (V): HA 5.059 5.059 4.971 0.088 RESID 29 (V): C 169.490 169.490 174.220 -4.730 RESID 29 (V): CA 56.865 56.865 59.155 -2.290 RESID 29 (V): CB 31.220 31.220 34.982 -3.762 RESID 29 (V): H 8.222 8.222 8.333 -0.111 RESID 30 (S): N 120.606 120.606 118.916 1.690 RESID 30 (S): HA 4.782 4.782 4.742 0.040 RESID 30 (S): C 170.056 170.056 172.068 -2.012 RESID 30 (S): CA 54.210 54.210 57.533 -3.323 RESID 30 (S): CB 62.973 62.973 64.828 -1.855 RESID 30 (S): H 8.616 8.616 8.632 -0.016 RESID 31 (T): N 112.519 112.519 120.867 -8.348 RESID 31 (T): HA 5.458 5.458 5.239 0.219 RESID 31 (T): C 171.658 171.658 173.202 -1.544 RESID 31 (T): CA 55.997 55.997 60.667 -4.670 RESID 31 (T): CB 69.505 69.505 71.329 -1.824 RESID 31 (T): H 8.289 8.289 8.257 0.032 RESID 32 (K): N 119.281 119.281 124.429 -5.148 RESID 32 (K): HA 4.516 4.516 4.632 -0.116 RESID 32 (K): C 171.474 171.474 174.316 -2.842 RESID 32 (K): CA 52.702 52.702 54.367 -1.665 RESID 32 (K): CB 33.801 33.801 34.625 -0.824 RESID 32 (K): H 8.338 8.338 8.723 -0.385 RESID 33 (I): N 124.191 124.191 122.905 1.286 RESID 33 (I): HA 4.784 4.784 4.835 -0.051 RESID 33 (I): C 173.484 173.484 176.362 -2.878 RESID 33 (I): CA 57.117 57.117 60.527 -3.410 RESID 33 (I): CB 33.215 33.215 37.203 -3.988 RESID 33 (I): H 8.600 8.600 8.462 0.138 RESID 34 (V): N 121.673 121.673 122.084 -0.411 RESID 34 (V): HA 4.634 4.634 4.586 0.048 RESID 34 (V): C 172.431 172.431 174.412 -1.981 RESID 34 (V): CA 56.386 56.386 58.855 -2.469 RESID 34 (V): CB 33.771 33.771 34.148 -0.377 RESID 34 (V): H 8.290 8.290 8.828 -0.538 RESID 35 (S): N 115.567 115.567 116.123 -0.556 RESID 35 (S): HA 4.383 4.383 4.633 -0.250 RESID 35 (S): C 171.802 171.802 174.999 -3.197 RESID 35 (S): CA 58.272 58.272 59.368 -1.096 RESID 35 (S): CB 60.316 60.316 64.230 -3.914 RESID 35 (S): H 8.211 8.211 8.572 -0.361 RESID 36 (G): N 113.901 113.901 110.858 3.043 RESID 36 (G): C 170.141 170.141 172.874 -2.733 RESID 36 (G): CA 40.427 40.427 44.116 -3.689 RESID 36 (G): H 9.139 9.139 8.602 0.537 RESID 37 (K): N 129.295 129.295 118.718 10.577 RESID 37 (K): HA 3.157 3.157 3.562 -0.405 RESID 37 (K): C 174.767 174.767 176.749 -1.982 RESID 37 (K): CA 55.258 55.258 57.196 -1.938 RESID 37 (K): CB 29.133 29.133 32.341 -3.208 RESID 37 (K): H 8.397 8.397 7.782 0.615 RESID 38 (T): N 109.702 109.702 112.721 -3.019 RESID 38 (T): HA 4.187 4.187 4.349 -0.162 RESID 38 (T): C 171.554 171.554 173.845 -2.291 RESID 38 (T): CA 56.978 56.978 60.687 -3.709 RESID 38 (T): CB 67.587 67.587 69.326 -1.739 RESID 38 (T): H 7.329 7.329 7.913 -0.584 RESID 39 (G): C 172.157 172.157 174.343 -2.186 RESID 39 (G): CA 43.730 43.730 45.912 -2.182 RESID 40 (N): N 129.447 129.447 123.173 6.274 RESID 40 (N): HA 5.328 5.328 5.328 0.000 RESID 40 (N): C 173.472 173.472 175.784 -2.312 RESID 40 (N): CA 50.075 50.075 52.550 -2.475 RESID 40 (N): CB 37.921 37.921 40.320 -2.399 RESID 40 (N): H 10.806 10.806 8.768 2.038 RESID 41 (G): N 111.071 111.071 106.155 4.916 RESID 41 (G): C 166.402 166.402 171.913 -5.511 RESID 41 (G): CA 41.543 41.543 44.805 -3.262 RESID 41 (G): H 9.527 9.527 8.793 0.734 RESID 42 (M): N 118.852 118.852 120.095 -1.243 RESID 42 (M): HA 4.664 4.664 4.857 -0.193 RESID 42 (M): C 170.893 170.893 174.037 -3.144 RESID 42 (M): CA 51.269 51.269 53.810 -2.541 RESID 42 (M): CB 33.077 33.077 34.908 -1.831 RESID 42 (M): H 7.365 7.365 8.474 -1.109 RESID 43 (E): N 128.010 128.010 127.763 0.247 RESID 43 (E): HA 4.660 4.660 4.597 0.063 RESID 43 (E): C 172.450 172.450 174.372 -1.922 RESID 43 (E): CA 51.351 51.351 55.782 -4.431 RESID 43 (E): CB 30.098 30.098 31.873 -1.775 RESID 43 (E): H 9.209 9.209 8.790 0.419 RESID 44 (V): N 131.323 131.323 125.832 5.491 RESID 44 (V): HA 4.158 4.158 4.607 -0.449 RESID 44 (V): C 171.459 171.459 173.076 -1.617 RESID 44 (V): CA 58.082 58.082 59.491 -1.409 RESID 44 (V): CB 28.634 28.634 34.684 -6.050 RESID 44 (V): H 8.875 8.875 8.641 0.234 RESID 45 (S): N 120.580 120.580 122.912 -2.332 RESID 45 (S): HA 4.765 4.765 5.032 -0.267 RESID 45 (S): C 170.275 170.275 172.154 -1.879 RESID 45 (S): CA 53.422 53.422 56.737 -3.315 RESID 45 (S): CB 61.255 61.255 66.543 -5.288 RESID 45 (S): H 8.367 8.367 8.405 -0.038 RESID 46 (Y): N 123.307 123.307 120.152 3.155 RESID 46 (Y): HA 5.102 5.102 5.056 0.046 RESID 46 (Y): C 171.426 171.426 175.212 -3.786 RESID 46 (Y): CA 52.054 52.054 56.266 -4.212 RESID 46 (Y): CB 37.217 37.217 42.196 -4.979 RESID 46 (Y): H 8.334 8.334 9.075 -0.741 RESID 47 (T): N 118.464 118.464 117.454 1.010 RESID 47 (T): HA 4.588 4.588 4.578 0.010 RESID 47 (T): C 171.383 171.383 173.506 -2.123 RESID 47 (T): CA 57.858 57.858 61.496 -3.638 RESID 47 (T): CB 68.591 68.591 71.689 -3.098 RESID 47 (T): H 8.787 8.787 8.934 -0.147 RESID 48 (G): N 112.382 112.382 112.217 0.165 RESID 48 (G): C 170.390 170.390 172.727 -2.337 RESID 48 (G): CA 42.053 42.053 43.961 -1.907 RESID 48 (G): H 7.539 7.539 8.735 -1.196 RESID 49 (T): N 106.661 106.661 110.223 -3.562 RESID 49 (T): HA 4.706 4.706 4.579 0.127 RESID 49 (T): C 172.345 172.345 176.006 -3.661 RESID 49 (T): CA 57.111 57.111 60.230 -3.119 RESID 49 (T): CB 69.501 69.501 70.616 -1.115 RESID 49 (T): H 7.897 7.897 7.762 0.135 RESID 50 (T): N 118.387 118.387 114.525 3.862 RESID 50 (T): HA 3.909 3.909 4.146 -0.237 RESID 50 (T): C 172.491 172.491 174.334 -1.843 RESID 50 (T): CA 64.451 64.451 64.944 -0.493 RESID 50 (T): CB 66.225 66.225 68.873 -2.647 RESID 50 (T): H 8.739 8.739 8.560 0.179 RESID 51 (D): N 117.881 117.881 118.360 -0.479 RESID 51 (D): HA 4.800 4.800 4.961 -0.161 RESID 51 (D): C 172.713 172.713 175.952 -3.239 RESID 51 (D): CA 52.027 52.027 53.620 -1.593 RESID 51 (D): CB 38.434 38.434 41.909 -3.475 RESID 51 (D): H 8.562 8.562 7.817 0.745 RESID 52 (G): N 107.214 107.214 108.495 -1.281 RESID 52 (G): C 169.555 169.555 172.422 -2.867 RESID 52 (G): CA 42.765 42.765 45.798 -3.033 RESID 52 (G): H 7.486 7.486 7.467 0.019 RESID 53 (Y): N 112.696 112.696 120.526 -7.830 RESID 53 (Y): HA 3.384 3.384 3.954 -0.570 RESID 53 (Y): C 168.920 168.920 173.453 -4.533 RESID 53 (Y): CA 51.826 51.826 55.423 -3.597 RESID 53 (Y): CB 38.843 38.843 41.351 -2.508 RESID 53 (Y): H 6.745 6.745 8.365 -1.620 RESID 54 (W): N 112.565 112.565 118.439 -5.874 RESID 54 (W): HA 5.176 5.176 5.052 0.124 RESID 54 (W): C 170.886 170.886 173.979 -3.093 RESID 54 (W): CA 52.083 52.083 55.520 -3.437 RESID 54 (W): CB 29.623 29.623 32.503 -2.880 RESID 54 (W): H 6.210 6.210 7.518 -1.308 RESID 55 (G): N 108.401 108.401 106.528 1.873 RESID 55 (G): C 167.661 167.661 171.340 -3.679 RESID 55 (G): CA 43.201 43.201 46.123 -2.921 RESID 55 (G): H 8.512 8.512 8.807 -0.295 RESID 56 (T): N 113.411 113.411 114.159 -0.748 RESID 56 (T): HA 5.692 5.692 5.044 0.648 RESID 56 (T): C 170.091 170.091 172.707 -2.616 RESID 56 (T): CA 56.843 56.843 60.469 -3.626 RESID 56 (T): CB 68.755 68.755 71.237 -2.482 RESID 56 (T): H 9.346 9.346 8.855 0.491 RESID 57 (V): N 123.444 123.444 124.605 -1.161 RESID 57 (V): HA 5.286 5.286 4.806 0.480 RESID 57 (V): C 168.948 168.948 173.664 -4.716 RESID 57 (V): CA 55.687 55.687 60.481 -4.794 RESID 57 (V): CB 33.066 33.066 35.718 -2.652 RESID 57 (V): H 8.773 8.773 8.335 0.438 RESID 58 (Y): N 130.962 130.962 125.089 5.873 RESID 58 (Y): HA 4.399 4.399 4.328 0.071 RESID 58 (Y): C 171.811 171.811 173.420 -1.609 RESID 58 (Y): CA 50.946 50.946 56.052 -5.106 RESID 58 (Y): CB 34.494 34.494 41.433 -6.939 RESID 58 (Y): H 8.446 8.446 8.816 -0.370 RESID 59 (S): N 122.943 122.943 122.558 0.385 RESID 59 (S): HA 4.106 4.106 4.443 -0.337 RESID 59 (S): C 170.628 170.628 173.152 -2.524 RESID 59 (S): CA 55.201 55.201 57.273 -2.072 RESID 59 (S): CB 59.629 59.629 63.661 -4.032 RESID 59 (S): H 8.134 8.134 7.927 0.207 RESID 60 (L): N 127.052 127.052 127.636 -0.584 RESID 60 (L): HA 3.962 3.962 4.009 -0.047 RESID 60 (L): C 174.212 174.212 176.001 -1.789 RESID 60 (L): CA 49.918 49.918 53.483 -3.566 RESID 60 (L): CB 39.095 39.095 41.069 -1.974 RESID 60 (L): H 7.663 7.663 8.150 -0.487 RESID 61 (P): HA 4.356 4.356 4.267 0.089 RESID 61 (P): C 173.235 173.235 176.268 -3.033 RESID 61 (P): CA 61.138 61.138 64.262 -3.124 RESID 61 (P): CB 29.071 29.071 32.122 -3.051 RESID 62 (D): N 115.716 115.716 117.087 -1.371 RESID 62 (D): HA 4.601 4.601 4.728 -0.127 RESID 62 (D): C 172.630 172.630 176.227 -3.597 RESID 62 (D): CA 50.488 50.488 53.478 -2.990 RESID 62 (D): CB 39.854 39.854 42.666 -2.812 RESID 62 (D): H 6.803 6.803 7.971 -1.168 RESID 63 (G): N 112.661 112.661 109.950 2.711 RESID 63 (G): C 170.109 170.109 172.533 -2.424 RESID 63 (G): CA 42.805 42.805 44.504 -1.699 RESID 63 (G): H 8.317 8.317 8.603 -0.286 RESID 64 (D): N 114.863 114.863 120.503 -5.640 RESID 64 (D): HA 5.097 5.097 4.693 0.404 RESID 64 (D): C 174.212 174.212 175.674 -1.462 RESID 64 (D): CA 49.918 49.918 52.508 -2.590 RESID 64 (D): CB 36.885 36.885 41.216 -4.331 RESID 64 (D): H 7.648 7.648 7.957 -0.309 RESID 65 (W): N 130.890 130.890 125.687 5.203 RESID 65 (W): HA 5.181 5.181 4.688 0.493 RESID 65 (W): C 173.655 173.655 176.647 -2.992 RESID 65 (W): CA 51.834 51.834 55.580 -3.746 RESID 65 (W): CB 26.485 26.485 29.516 -3.031 RESID 65 (W): H 9.555 9.555 8.596 0.959 RESID 66 (S): N 113.932 113.932 117.126 -3.194 RESID 66 (S): HA 3.824 3.824 4.150 -0.326 RESID 66 (S): CA 59.471 59.471 61.182 -1.712 RESID 66 (S): CB 60.352 60.352 62.919 -2.567 RESID 66 (S): H 8.376 8.376 7.782 0.594 RESID 67 (K): C 172.533 172.533 177.184 -4.651 RESID 68 (W): N 121.153 121.153 115.331 5.822 RESID 68 (W): HA 4.920 4.920 4.833 0.087 RESID 68 (W): C 171.727 171.727 174.032 -2.305 RESID 68 (W): CA 53.278 53.278 56.554 -3.276 RESID 68 (W): CB 33.263 33.263 29.735 3.528 RESID 68 (W): H 7.864 7.864 7.454 0.410 RESID 69 (L): C 175.012 175.012 177.067 -2.055 RESID 69 (L): CA 53.408 53.408 54.101 -0.693 RESID 69 (L): CB 43.978 43.978 43.688 0.290 RESID 70 (K): N 117.211 117.211 118.553 -1.342 RESID 70 (K): HA 4.200 4.200 4.478 -0.278 RESID 70 (K): C 169.739 169.739 174.757 -5.018 RESID 70 (K): CA 50.494 50.494 54.355 -3.861 RESID 70 (K): CB 34.661 34.661 36.300 -1.639 RESID 70 (K): H 8.154 8.154 8.747 -0.593 RESID 71 (I): N 118.421 118.421 120.726 -2.305 RESID 71 (I): HA 5.020 5.020 4.518 0.502 RESID 71 (I): C 169.064 169.064 174.336 -5.272 RESID 71 (I): CA 55.070 55.070 60.142 -5.072 RESID 71 (I): CB 39.510 39.510 40.374 -0.864 RESID 71 (I): H 7.637 7.637 7.603 0.034 RESID 72 (S): N 120.731 120.731 120.560 0.171 RESID 72 (S): HA 5.685 5.685 5.362 0.323 RESID 72 (S): C 170.043 170.043 173.179 -3.136 RESID 72 (S): CA 52.116 52.116 56.458 -4.342 RESID 72 (S): CB 63.663 63.663 64.879 -1.216 RESID 72 (S): H 9.067 9.067 8.743 0.324 RESID 73 (F): N 117.217 117.217 121.867 -4.650 RESID 73 (F): HA 5.145 5.145 5.722 -0.577 RESID 73 (F): C 170.129 170.129 173.212 -3.083 RESID 73 (F): CA 53.597 53.597 55.404 -1.807 RESID 73 (F): CB 38.407 38.407 41.506 -3.099 RESID 73 (F): H 7.912 7.912 8.631 -0.719 RESID 74 (D): N 119.911 119.911 119.308 0.603 RESID 74 (D): HA 5.960 5.960 5.875 0.085 RESID 74 (D): C 173.482 173.482 175.067 -1.585 RESID 74 (D): CA 50.670 50.670 53.811 -3.141 RESID 74 (D): CB 41.225 41.225 45.643 -4.418 RESID 74 (D): H 8.827 8.827 8.971 -0.144 RESID 75 (I): N 121.069 121.069 120.738 0.331 RESID 75 (I): HA 6.067 6.067 5.349 0.718 RESID 75 (I): C 171.095 171.095 173.091 -1.996 RESID 75 (I): CA 57.461 57.461 59.537 -2.076 RESID 75 (I): CB 41.564 41.564 42.785 -1.221 RESID 75 (I): H 9.550 9.550 9.161 0.389 RESID 76 (K): N 124.463 124.463 126.340 -1.877 RESID 76 (K): HA 4.633 4.633 4.760 -0.127 RESID 76 (K): C 172.004 172.004 174.307 -2.303 RESID 76 (K): CA 53.150 53.150 54.135 -0.985 RESID 76 (K): CB 32.389 32.389 36.298 -3.909 RESID 76 (K): H 8.274 8.274 8.468 -0.194 RESID 77 (S): N 119.033 119.033 119.627 -0.594 RESID 77 (S): HA 4.603 4.603 4.729 -0.126 RESID 77 (S): C 172.505 172.505 175.502 -2.997 RESID 77 (S): CA 54.728 54.728 57.508 -2.780 RESID 77 (S): CB 61.565 61.565 63.644 -2.079 RESID 77 (S): H 9.149 9.149 8.699 0.450 RESID 78 (V): N 119.790 119.790 123.060 -3.270 RESID 78 (V): HA 4.182 4.182 4.249 -0.067 RESID 78 (V): C 172.726 172.726 176.177 -3.451 RESID 78 (V): CA 59.438 59.438 62.479 -3.041 RESID 78 (V): CB 29.979 29.979 32.052 -2.073 RESID 78 (V): H 7.955 7.955 8.181 -0.226 RESID 79 (D): N 119.326 119.326 120.320 -0.994 RESID 79 (D): HA 4.548 4.548 4.705 -0.157 RESID 79 (D): C 174.036 174.036 177.217 -3.181 RESID 79 (D): CA 50.812 50.812 53.571 -2.759 RESID 79 (D): CB 38.852 38.852 41.847 -2.995 RESID 79 (D): H 8.067 8.067 7.665 0.402 RESID 80 (G): N 108.328 108.328 107.785 0.543 RESID 80 (G): C 171.629 171.629 174.940 -3.311 RESID 80 (G): CA 42.838 42.838 45.709 -2.871 RESID 80 (G): H 8.210 8.210 7.993 0.217 RESID 81 (S): N 116.160 116.160 117.841 -1.681 RESID 81 (S): HA 4.377 4.377 4.365 0.012 RESID 81 (S): C 171.425 171.425 174.064 -2.639 RESID 81 (S): CA 55.327 55.327 58.724 -3.397 RESID 81 (S): CB 61.781 61.781 64.032 -2.251 RESID 81 (S): H 8.026 8.026 7.757 0.269 RESID 82 (A): N 128.179 128.179 127.725 0.454 RESID 82 (A): HA 4.808 4.808 4.639 0.169 RESID 82 (A): C 173.052 173.052 176.996 -3.944 RESID 82 (A): CA 48.797 48.797 50.574 -1.776 RESID 82 (A): CB 16.231 16.231 18.023 -1.792 RESID 82 (A): H 8.575 8.575 8.432 0.143 RESID 83 (N): N 119.957 119.957 120.159 -0.202 RESID 83 (N): HA 4.863 4.863 4.523 0.340 RESID 83 (N): C 170.563 170.563 175.040 -4.477 RESID 83 (N): CA 50.517 50.517 54.184 -3.667 RESID 83 (N): CB 38.523 38.523 39.269 -0.746 RESID 83 (N): H 8.181 8.181 7.689 0.492 RESID 84 (E): N 127.466 127.466 125.240 2.226 RESID 84 (E): HA 4.505 4.505 4.644 -0.139 RESID 84 (E): C 171.338 171.338 176.238 -4.900 RESID 84 (E): CA 54.564 54.564 56.484 -1.920 RESID 84 (E): CB 28.437 28.437 30.808 -2.370 RESID 84 (E): H 8.030 8.030 8.520 -0.490 RESID 85 (I): N 117.650 117.650 119.281 -1.631 RESID 85 (I): HA 4.441 4.441 4.912 -0.471 RESID 85 (I): C 171.646 171.646 173.723 -2.077 RESID 85 (I): CA 57.923 57.923 58.746 -0.823 RESID 85 (I): CB 40.072 40.072 42.102 -2.030 RESID 85 (I): H 8.785 8.785 8.726 0.059 RESID 86 (R): N 116.240 116.240 119.662 -3.422 RESID 86 (R): HA 5.223 5.223 5.021 0.202 RESID 86 (R): C 171.571 171.571 176.191 -4.620 RESID 86 (R): CA 52.830 52.830 54.257 -1.427 RESID 86 (R): CB 31.905 31.905 31.946 -0.041 RESID 86 (R): H 9.004 9.004 8.761 0.243 RESID 87 (F): N 123.240 123.240 121.840 1.400 RESID 87 (F): HA 5.283 5.283 5.650 -0.367 RESID 87 (F): C 170.766 170.766 175.904 -5.138 RESID 87 (F): CA 53.640 53.640 56.682 -3.042 RESID 87 (F): CB 39.828 39.828 40.384 -0.556 RESID 87 (F): H 9.078 9.078 8.862 0.216 RESID 88 (M): N 129.716 129.716 120.718 8.998 RESID 88 (M): HA 5.645 5.645 6.060 -0.415 RESID 88 (M): C 170.510 170.510 174.489 -3.979 RESID 88 (M): CA 50.807 50.807 55.172 -4.365 RESID 88 (M): CB 37.032 37.032 37.891 -0.859 RESID 88 (M): H 8.668 8.668 9.767 -1.099 RESID 89 (I): N 124.543 124.543 122.486 2.057 RESID 89 (I): HA 4.319 4.319 5.117 -0.798 RESID 89 (I): C 170.827 170.827 173.996 -3.169 RESID 89 (I): CA 57.785 57.785 60.115 -2.330 RESID 89 (I): CB 38.731 38.731 42.693 -3.962 RESID 89 (I): H 9.092 9.092 9.400 -0.308 RESID 90 (A): N 128.515 128.515 129.007 -0.492 RESID 90 (A): C 175.845 175.845 175.910 -0.065 RESID 90 (A): CA 46.613 46.613 49.960 -3.347 RESID 90 (A): CB 18.115 18.115 20.735 -2.620 RESID 90 (A): H 8.586 8.586 9.027 -0.441 RESID 91 (E): N 121.430 121.430 125.744 -4.314 RESID 91 (E): HA 4.498 4.498 4.293 0.205 RESID 91 (E): C 173.922 173.922 176.076 -2.154 RESID 91 (E): CA 52.879 52.879 56.305 -3.426 RESID 91 (E): CB 29.600 29.600 32.252 -2.652 RESID 91 (E): H 8.567 8.567 8.372 0.195 RESID 92 (K): N 117.547 117.547 121.614 -4.067 RESID 92 (K): HA 4.162 4.162 4.384 -0.222 RESID 92 (K): C 174.625 174.625 176.881 -2.256 RESID 92 (K): CA 54.194 54.194 55.459 -1.265 RESID 92 (K): CB 30.310 30.310 32.592 -2.282 RESID 92 (K): H 7.811 7.811 8.373 -0.562 RESID 93 (S): N 114.967 114.967 115.265 -0.298 RESID 93 (S): HA 3.991 3.991 4.802 -0.811 RESID 93 (S): C 174.908 174.908 176.609 -1.701 RESID 93 (S): CA 53.457 53.457 56.683 -3.226 RESID 93 (S): CB 61.280 61.280 65.181 -3.901 RESID 93 (S): H 8.003 8.003 8.385 -0.382 RESID 94 (I): N 121.963 121.963 116.304 5.659 RESID 94 (I): HA 4.213 4.213 3.842 0.371 RESID 94 (I): C 173.932 173.932 176.403 -2.471 RESID 94 (I): CA 60.133 60.133 63.695 -3.562 RESID 94 (I): CB 35.695 35.695 37.707 -2.012 RESID 94 (I): H 9.066 9.066 8.918 0.148 RESID 95 (N): N 117.377 117.377 118.745 -1.368 RESID 95 (N): HA 4.888 4.888 4.727 0.161 RESID 95 (N): C 173.552 173.552 176.146 -2.594 RESID 95 (N): CA 48.970 48.970 53.533 -4.563 RESID 95 (N): CB 36.412 36.412 38.638 -2.226 RESID 95 (N): H 8.017 8.017 8.222 -0.205 RESID 96 (G): N 106.661 106.661 106.567 0.094 RESID 96 (G): C 170.491 170.491 173.767 -3.276 RESID 96 (G): CA 43.048 43.048 45.851 -2.803 RESID 96 (G): H 7.311 7.311 7.730 -0.419 RESID 97 (V): N 119.605 119.605 119.315 0.290 RESID 97 (V): HA 4.191 4.191 4.538 -0.347 RESID 97 (V): C 173.482 173.482 175.407 -1.925 RESID 97 (V): CA 58.932 58.932 61.612 -2.680 RESID 97 (V): CB 30.676 30.676 34.380 -3.704 RESID 97 (V): H 7.551 7.551 7.805 -0.254 RESID 98 (G): N 115.147 115.147 113.759 1.388 RESID 98 (G): C 169.827 169.827 173.795 -3.968 RESID 98 (G): CA 42.612 42.612 44.530 -1.918 RESID 98 (G): H 8.655 8.655 8.530 0.125 RESID 99 (D): N 119.229 119.229 121.186 -1.957 RESID 99 (D): HA 4.465 4.465 4.551 -0.086 RESID 99 (D): C 172.259 172.259 175.873 -3.614 RESID 99 (D): CA 50.287 50.287 54.545 -4.258 RESID 99 (D): CB 38.909 38.909 41.690 -2.780 RESID 99 (D): H 8.530 8.530 8.396 0.134 RESID 100 (G): N 109.038 109.038 105.562 3.476 RESID 100 (G): C 167.303 167.303 171.998 -4.695 RESID 100 (G): CA 39.866 39.866 44.212 -4.346 RESID 100 (G): H 8.065 8.065 7.995 0.070 RESID 101 (E): N 120.180 120.180 120.182 -0.002 RESID 101 (E): HA 3.977 3.977 4.026 -0.049 RESID 101 (E): C 173.370 173.370 175.162 -1.792 RESID 101 (E): CA 55.141 55.141 56.546 -1.405 RESID 101 (E): CB 30.889 30.889 30.644 0.245 RESID 101 (E): H 8.192 8.192 8.477 -0.285 RESID 102 (H): N 126.644 126.644 122.653 3.991 RESID 102 (H): HA 5.185 5.185 5.543 -0.358 RESID 102 (H): C 174.307 174.307 174.536 -0.229 RESID 102 (H): CA 52.679 52.679 55.040 -2.361 RESID 102 (H): CB 33.514 33.514 32.986 0.528 RESID 102 (H): H 9.908 9.908 8.278 1.630 RESID 103 (W): N 125.439 125.439 121.277 4.162 RESID 103 (W): HA 4.816 4.816 5.623 -0.807 RESID 103 (W): C 173.005 173.005 174.974 -1.969 RESID 103 (W): CA 54.621 54.621 56.522 -1.901 RESID 103 (W): CB 28.956 28.956 33.756 -4.800 RESID 103 (W): H 9.098 9.098 9.234 -0.136 RESID 104 (V): N 113.640 113.640 114.473 -0.833 RESID 104 (V): HA 5.936 5.936 5.718 0.218 RESID 104 (V): C 173.157 173.157 173.526 -0.369 RESID 104 (V): CA 57.046 57.046 59.962 -2.916 RESID 104 (V): CB 35.223 35.223 36.086 -0.863 RESID 104 (V): H 10.072 10.072 9.667 0.405 RESID 105 (Y): N 123.214 123.214 124.209 -0.995 RESID 105 (Y): HA 4.445 4.445 4.797 -0.352 RESID 105 (Y): C 171.718 171.718 173.231 -1.513 RESID 105 (Y): CA 56.486 56.486 57.140 -0.654 RESID 105 (Y): CB 40.749 40.749 40.729 0.020 RESID 105 (Y): H 9.042 9.042 9.191 -0.149 RESID 106 (S): N 123.621 123.621 124.163 -0.542 RESID 106 (S): HA 5.034 5.034 5.269 -0.235 RESID 106 (S): C 170.101 170.101 173.061 -2.960 RESID 106 (S): CA 56.663 56.663 57.330 -0.667 RESID 106 (S): CB 60.890 60.890 63.961 -3.071 RESID 106 (S): H 7.675 7.675 8.382 -0.707 RESID 107 (I): N 119.859 119.859 120.386 -0.527 RESID 107 (I): HA 4.559 4.559 4.416 0.143 RESID 107 (I): C 171.191 171.191 173.103 -1.912 RESID 107 (I): CA 56.820 56.820 58.826 -2.006 RESID 107 (I): CB 39.567 39.567 41.093 -1.526 RESID 107 (I): H 8.755 8.755 8.478 0.277 RESID 108 (T): N 118.462 118.462 112.931 5.531 RESID 108 (T): HA 4.803 4.803 4.970 -0.167 RESID 108 (T): C 170.167 170.167 172.993 -2.826 RESID 108 (T): CA 56.354 56.354 58.590 -2.236 RESID 108 (T): CB 67.243 67.243 69.326 -2.083 RESID 108 (T): H 8.692 8.692 8.097 0.595 RESID 109 (P): HA 4.181 4.181 4.371 -0.190 RESID 109 (P): C 171.335 171.335 175.652 -4.317 RESID 109 (P): CA 59.664 59.664 62.487 -2.823 RESID 109 (P): CB 29.828 29.828 32.142 -2.314 RESID 110 (D): N 123.374 123.374 117.571 5.803 RESID 110 (D): HA 4.971 4.971 4.948 0.023 RESID 110 (D): C 174.045 174.045 176.478 -2.433 RESID 110 (D): CA 49.837 49.837 53.491 -3.654 RESID 110 (D): CB 40.210 40.210 45.272 -5.062 RESID 110 (D): H 8.965 8.965 8.516 0.449 RESID 111 (S): N 112.070 112.070 114.713 -2.643 RESID 111 (S): HA 4.173 4.173 4.638 -0.465 RESID 111 (S): C 171.582 171.582 173.622 -2.040 RESID 111 (S): CA 58.137 58.137 59.208 -1.071 RESID 111 (S): CB 60.860 60.860 63.551 -2.691 RESID 111 (S): H 8.226 8.226 8.626 -0.400 RESID 112 (S): N 116.702 116.702 114.952 1.750 RESID 112 (S): HA 4.682 4.682 4.544 0.138 RESID 112 (S): C 170.184 170.184 172.585 -2.401 RESID 112 (S): CA 53.779 53.779 57.076 -3.297 RESID 112 (S): CB 62.682 62.682 65.302 -2.620 RESID 112 (S): H 7.869 7.869 7.497 0.372 RESID 113 (W): N 120.476 120.476 122.340 -1.864 RESID 113 (W): HA 4.355 4.355 4.541 -0.186 RESID 113 (W): C 174.499 174.499 176.811 -2.312 RESID 113 (W): CA 56.619 56.619 57.836 -1.217 RESID 113 (W): CB 27.001 27.001 29.897 -2.896 RESID 113 (W): H 8.260 8.260 8.544 -0.284 RESID 114 (K): N 123.347 123.347 125.734 -2.387 RESID 114 (K): HA 4.682 4.682 4.767 -0.085 RESID 114 (K): C 172.549 172.549 176.075 -3.526 RESID 114 (K): CA 52.647 52.647 53.964 -1.317 RESID 114 (K): CB 33.929 33.929 34.843 -0.914 RESID 114 (K): H 8.603 8.603 9.061 -0.458 RESID 115 (T): N 120.692 120.692 119.119 1.573 RESID 115 (T): HA 5.022 5.022 4.715 0.307 RESID 115 (T): C 171.606 171.606 174.321 -2.715 RESID 115 (T): CA 59.400 59.400 62.648 -3.248 RESID 115 (T): CB 66.700 66.700 69.294 -2.594 RESID 115 (T): H 8.618 8.618 8.630 -0.012 RESID 116 (I): N 132.182 132.182 129.684 2.498 RESID 116 (I): HA 3.942 3.942 4.182 -0.240 RESID 116 (I): C 170.665 170.665 174.256 -3.591 RESID 116 (I): CA 56.163 56.163 58.763 -2.600 RESID 116 (I): CB 33.970 33.970 35.422 -1.452 RESID 116 (I): H 9.357 9.357 8.950 0.407 RESID 117 (E): N 124.224 124.224 126.324 -2.100 RESID 117 (E): HA 4.668 4.668 5.029 -0.361 RESID 117 (E): C 173.180 173.180 175.531 -2.351 RESID 117 (E): CA 51.479 51.479 54.785 -3.306 RESID 117 (E): CB 29.301 29.301 30.783 -1.482 RESID 117 (E): H 7.986 7.986 7.996 -0.010 RESID 118 (I): N 125.305 125.305 123.435 1.870 RESID 118 (I): HA 4.207 4.207 4.504 -0.297 RESID 118 (I): C 171.539 171.539 173.629 -2.090 RESID 118 (I): CA 55.340 55.340 57.961 -2.621 RESID 118 (I): CB 37.096 37.096 41.773 -4.677 RESID 118 (I): H 9.208 9.208 8.268 0.940 RESID 119 (P): HA 4.185 4.185 4.434 -0.249 RESID 119 (P): C 176.546 176.546 177.182 -0.636 RESID 119 (P): CA 59.165 59.165 62.727 -3.562 RESID 119 (P): CB 28.703 28.703 31.074 -2.371 RESID 120 (F): N 124.941 124.941 114.978 9.963 RESID 120 (F): HA 4.835 4.835 4.068 0.767 RESID 120 (F): C 175.393 175.393 177.109 -1.716 RESID 120 (F): CA 58.828 58.828 60.668 -1.840 RESID 120 (F): CB 34.994 34.994 36.538 -1.544 RESID 120 (F): H 8.057 8.057 7.222 0.835 RESID 121 (S): N 110.582 110.582 115.373 -4.791 RESID 121 (S): HA 4.428 4.428 4.200 0.228 RESID 121 (S): C 173.065 173.065 176.073 -3.008 RESID 121 (S): CA 57.242 57.242 61.920 -4.678 RESID 121 (S): CB 60.389 60.389 62.951 -2.562 RESID 121 (S): H 8.238 8.238 8.262 -0.024 RESID 122 (S): N 117.167 117.167 117.159 0.008 RESID 122 (S): HA 4.720 4.720 4.253 0.467 RESID 122 (S): C 172.145 172.145 174.951 -2.806 RESID 122 (S): CA 57.380 57.380 59.516 -2.136 RESID 122 (S): CB 61.330 61.330 62.820 -1.490 RESID 122 (S): H 8.407 8.407 8.177 0.230 RESID 123 (F): N 119.784 119.784 122.326 -2.542 RESID 123 (F): HA 4.438 4.438 4.777 -0.339 RESID 123 (F): C 173.487 173.487 176.166 -2.679 RESID 123 (F): CA 58.515 58.515 60.247 -1.732 RESID 123 (F): CB 38.214 38.214 39.747 -1.533 RESID 123 (F): H 7.663 7.663 7.846 -0.183 RESID 124 (R): N 120.152 120.152 120.923 -0.771 RESID 124 (R): HA 5.152 5.152 5.005 0.147 RESID 124 (R): C 172.303 172.303 175.363 -3.060 RESID 124 (R): CA 50.922 50.922 54.021 -3.099 RESID 124 (R): CB 30.461 30.461 33.877 -3.416 RESID 124 (R): H 9.095 9.095 9.323 -0.228 RESID 125 (R): N 126.671 126.671 122.129 4.542 RESID 125 (R): HA 2.688 2.688 3.732 -1.044 RESID 125 (R): C 174.177 174.177 176.372 -2.195 RESID 125 (R): CA 54.626 54.626 55.287 -0.661 RESID 125 (R): CB 27.081 27.081 30.978 -3.897 RESID 125 (R): H 8.485 8.485 8.472 0.013 RESID 126 (R): N 126.533 126.533 124.612 1.921 RESID 126 (R): HA 3.742 3.742 4.184 -0.442 RESID 126 (R): C 173.837 173.837 175.654 -1.817 RESID 126 (R): CA 55.420 55.420 56.664 -1.244 RESID 126 (R): CB 29.413 29.413 30.233 -0.820 RESID 126 (R): H 7.756 7.756 8.122 -0.366 RESID 127 (L): N 124.291 124.291 118.625 5.666 RESID 127 (L): HA 4.411 4.411 4.499 -0.088 RESID 127 (L): C 175.632 175.632 177.179 -1.547 RESID 127 (L): CA 52.824 52.824 55.592 -2.768 RESID 127 (L): CB 40.994 40.994 42.336 -1.342 RESID 127 (L): H 8.746 8.746 8.277 0.469 RESID 128 (D): N 116.139 116.139 117.740 -1.601 RESID 128 (D): HA 4.346 4.346 4.592 -0.246 RESID 128 (D): C 172.299 172.299 175.610 -3.311 RESID 128 (D): CA 52.295 52.295 55.640 -3.345 RESID 128 (D): CB 36.198 36.198 41.504 -5.306 RESID 128 (D): H 8.923 8.923 8.356 0.567 RESID 129 (Y): N 119.358 119.358 116.748 2.610 RESID 129 (Y): HA 4.158 4.158 4.689 -0.531 RESID 129 (Y): C 169.718 169.718 173.378 -3.660 RESID 129 (Y): CA 56.097 56.097 56.481 -0.384 RESID 129 (Y): CB 38.202 38.202 40.212 -2.010 RESID 129 (Y): H 6.808 6.808 7.670 -0.862 RESID 130 (Q): N 121.192 121.192 120.935 0.257 RESID 130 (Q): HA 3.665 3.665 4.524 -0.859 RESID 130 (Q): C 170.005 170.005 173.202 -3.197 RESID 130 (Q): CA 49.525 49.525 54.316 -4.791 RESID 130 (Q): CB 29.471 29.471 29.095 0.376 RESID 130 (Q): H 6.138 6.138 8.315 -2.177 RESID 132 (P): HA 4.202 4.202 4.378 -0.176 RESID 132 (P): C 175.618 175.618 177.261 -1.643 RESID 132 (P): CA 61.875 61.875 63.991 -2.116 RESID 132 (P): CB 28.813 28.813 31.786 -2.973 RESID 133 (G): N 104.622 104.622 106.245 -1.623 RESID 133 (G): C 170.992 170.992 174.502 -3.510 RESID 133 (G): CA 42.218 42.218 44.296 -2.078 RESID 133 (G): H 8.204 8.204 8.329 -0.125 RESID 134 (Q): N 116.451 116.451 120.202 -3.751 RESID 134 (Q): HA 4.167 4.167 4.166 0.001 RESID 134 (Q): C 172.738 172.738 175.032 -2.294 RESID 134 (Q): CA 53.658 53.658 55.413 -1.755 RESID 134 (Q): CB 24.577 24.577 28.860 -4.283 RESID 134 (Q): H 7.066 7.066 7.555 -0.489 RESID 135 (D): N 118.307 118.307 122.081 -3.774 RESID 135 (D): HA 4.153 4.153 4.554 -0.401 RESID 135 (D): C 174.168 174.168 175.909 -1.741 RESID 135 (D): CA 51.528 51.528 54.084 -2.556 RESID 135 (D): CB 36.519 36.519 40.689 -4.170 RESID 135 (D): H 8.722 8.722 8.665 0.057 RESID 136 (M): N 114.437 114.437 125.791 -11.354 RESID 136 (M): HA 3.852 3.852 4.346 -0.494 RESID 136 (M): C 174.110 174.110 176.019 -1.909 RESID 136 (M): CA 54.294 54.294 53.883 0.411 RESID 136 (M): CB 29.105 29.105 31.668 -2.563 RESID 136 (M): H 7.380 7.380 8.761 -1.381 RESID 137 (S): N 118.197 118.197 114.613 3.584 RESID 137 (S): HA 4.183 4.183 4.430 -0.247 RESID 137 (S): C 174.679 174.679 176.117 -1.438 RESID 137 (S): CA 57.691 57.691 59.434 -1.743 RESID 137 (S): CB 62.156 62.156 63.788 -1.632 RESID 137 (S): H 9.002 9.002 7.833 1.169 RESID 138 (G): N 114.627 114.627 112.059 2.568 RESID 138 (G): C 170.740 170.740 174.086 -3.346 RESID 138 (G): CA 44.014 44.014 46.260 -2.246 RESID 138 (G): H 10.464 10.464 8.471 1.993 RESID 139 (T): N 112.487 112.487 115.002 -2.515 RESID 139 (T): HA 4.316 4.316 4.837 -0.521 RESID 139 (T): C 167.706 167.706 172.977 -5.271 RESID 139 (T): CA 56.872 56.872 60.960 -4.088 RESID 139 (T): CB 68.681 68.681 71.566 -2.885 RESID 139 (T): H 8.316 8.316 7.870 0.446 RESID 140 (L): N 129.766 129.766 125.836 3.930 RESID 140 (L): HA 3.541 3.541 3.931 -0.390 RESID 140 (L): C 171.936 171.936 175.233 -3.297 RESID 140 (L): CA 50.995 50.995 53.347 -2.352 RESID 140 (L): CB 35.512 35.512 41.276 -5.764 RESID 140 (L): H 7.781 7.781 8.022 -0.241 RESID 141 (D): N 132.063 132.063 128.477 3.586 RESID 141 (D): HA 4.484 4.484 4.711 -0.227 RESID 141 (D): C 171.901 171.901 175.230 -3.329 RESID 141 (D): CA 51.431 51.431 53.018 -1.587 RESID 141 (D): CB 38.219 38.219 42.360 -4.141 RESID 141 (D): H 8.954 8.954 8.688 0.266 RESID 142 (L): N 122.475 122.475 126.172 -3.697 RESID 142 (L): HA 3.540 3.540 4.069 -0.529 RESID 142 (L): C 172.708 172.708 175.730 -3.022 RESID 142 (L): CA 53.629 53.629 52.845 0.784 RESID 142 (L): CB 39.628 39.628 38.995 0.633 RESID 142 (L): H 7.702 7.702 8.630 -0.928 RESID 143 (D): N 112.399 112.399 116.586 -4.187 RESID 143 (D): HA 4.718 4.718 4.721 -0.003 RESID 143 (D): C 173.424 173.424 176.265 -2.841 RESID 143 (D): CA 50.882 50.882 53.844 -2.962 RESID 143 (D): CB 37.017 37.017 42.160 -5.143 RESID 143 (D): H 8.253 8.253 7.516 0.737 RESID 144 (N): N 120.693 120.693 116.597 4.096 RESID 144 (N): HA 4.881 4.881 4.596 0.285 RESID 144 (N): C 171.019 171.019 174.090 -3.071 RESID 144 (N): CA 49.153 49.153 52.530 -3.377 RESID 144 (N): CB 37.920 37.920 39.702 -1.782 RESID 144 (N): H 7.681 7.681 7.555 0.126 RESID 145 (I): N 122.946 122.946 119.826 3.120 RESID 145 (I): HA 3.597 3.597 3.580 0.017 RESID 145 (I): C 172.200 172.200 175.726 -3.526 RESID 145 (I): CA 57.637 57.637 61.772 -4.135 RESID 145 (I): CB 32.982 32.982 36.538 -3.556 RESID 145 (I): H 8.703 8.703 7.334 1.369 RESID 146 (D): N 125.274 125.274 126.225 -0.951 RESID 146 (D): HA 4.431 4.431 4.644 -0.213 RESID 146 (D): C 172.775 172.775 175.405 -2.630 RESID 146 (D): CA 53.026 53.026 55.154 -2.128 RESID 146 (D): CB 43.625 43.625 43.481 0.144 RESID 146 (D): H 9.194 9.194 8.248 0.946 RESID 147 (S): N 108.415 108.415 110.668 -2.253 RESID 147 (S): HA 4.851 4.851 5.119 -0.268 RESID 147 (S): C 169.692 169.692 172.658 -2.966 RESID 147 (S): CA 54.325 54.325 57.450 -3.125 RESID 147 (S): CB 62.346 62.346 65.993 -3.647 RESID 147 (S): H 7.765 7.765 7.487 0.278 RESID 148 (I): N 109.704 109.704 115.604 -5.900 RESID 148 (I): HA 5.463 5.463 5.267 0.196 RESID 148 (I): C 171.705 171.705 174.347 -2.642 RESID 148 (I): CA 56.312 56.312 59.337 -3.025 RESID 148 (I): CB 38.556 38.556 41.240 -2.684 RESID 148 (I): H 7.831 7.831 8.505 -0.674 RESID 149 (H): N 118.204 118.204 121.260 -3.056 RESID 149 (H): HA 6.324 6.324 5.507 0.817 RESID 149 (H): C 174.039 174.039 174.264 -0.225 RESID 149 (H): CA 51.670 51.670 54.413 -2.743 RESID 149 (H): CB 33.792 33.792 34.379 -0.587 RESID 149 (H): H 9.155 9.155 9.270 -0.115 RESID 150 (F): N 116.683 116.683 121.908 -5.225 RESID 150 (F): HA 5.295 5.295 5.769 -0.474 RESID 150 (F): C 172.559 172.559 174.747 -2.188 RESID 150 (F): CA 56.294 56.294 55.952 0.342 RESID 150 (F): CB 39.053 39.053 40.744 -1.691 RESID 150 (F): H 8.623 8.623 9.389 -0.766 RESID 151 (M): N 119.683 119.683 120.648 -0.965 RESID 151 (M): HA 4.459 4.459 5.386 -0.927 RESID 151 (M): C 170.023 170.023 174.748 -4.725 RESID 151 (M): CA 51.942 51.942 54.339 -2.397 RESID 151 (M): CB 34.707 34.707 38.938 -4.231 RESID 151 (M): H 9.610 9.610 9.427 0.183 RESID 152 (Y): N 116.891 116.891 118.690 -1.799 RESID 152 (Y): HA 3.877 3.877 3.376 0.501 RESID 152 (Y): C 171.384 171.384 174.527 -3.143 RESID 152 (Y): CA 55.106 55.106 56.989 -1.883 RESID 152 (Y): CB 36.669 36.669 37.164 -0.495 RESID 152 (Y): H 6.114 6.114 8.344 -2.230 RESID 153 (A): N 121.133 121.133 125.608 -4.475 RESID 153 (A): HA 3.950 3.950 4.031 -0.081 RESID 153 (A): C 173.685 173.685 176.153 -2.468 RESID 153 (A): CA 48.918 48.918 51.630 -2.712 RESID 153 (A): CB 19.782 19.782 20.203 -0.421 RESID 153 (A): H 9.909 9.909 7.789 2.120 RESID 154 (N): N 114.548 114.548 115.500 -0.952 RESID 154 (N): HA 4.997 4.997 4.784 0.213 RESID 154 (N): C 173.122 173.122 175.279 -2.157 RESID 154 (N): CA 49.762 49.762 52.029 -2.267 RESID 154 (N): CB 36.515 36.515 39.658 -3.143 RESID 154 (N): H 7.961 7.961 7.681 0.280 RESID 155 (N): N 116.529 116.529 117.161 -0.632 RESID 155 (N): HA 4.729 4.729 4.900 -0.171 RESID 155 (N): C 172.429 172.429 175.282 -2.853 RESID 155 (N): CA 50.297 50.297 53.934 -3.637 RESID 155 (N): CB 35.044 35.044 38.425 -3.381 RESID 155 (N): H 8.504 8.504 8.710 -0.206 RESID 156 (K): N 119.037 119.037 121.338 -2.301 RESID 156 (K): HA 4.542 4.542 4.507 0.035 RESID 156 (K): C 173.806 173.806 176.356 -2.550 RESID 156 (K): CA 53.672 53.672 55.355 -1.683 RESID 156 (K): CB 30.240 30.240 33.352 -3.112 RESID 156 (K): H 8.163 8.163 7.706 0.457 RESID 157 (S): N 115.687 115.687 114.966 0.721 RESID 157 (S): HA 4.846 4.846 4.456 0.390 RESID 157 (S): C 169.662 169.662 174.265 -4.603 RESID 157 (S): CA 55.522 55.522 58.727 -3.205 RESID 157 (S): CB 62.860 62.860 63.934 -1.074 RESID 157 (S): H 8.170 8.170 8.436 -0.266 RESID 158 (G): N 108.011 108.011 109.436 -1.425 RESID 158 (G): C 168.077 168.077 171.749 -3.672 RESID 158 (G): CA 43.379 43.379 45.481 -2.102 RESID 158 (G): H 6.737 6.737 8.504 -1.767 RESID 159 (K): N 116.527 116.527 120.308 -3.781 RESID 159 (K): HA 5.322 5.322 5.241 0.081 RESID 159 (K): C 172.738 172.738 175.511 -2.773 RESID 159 (K): CA 52.823 52.823 55.205 -2.382 RESID 159 (K): CB 34.410 34.410 36.118 -1.708 RESID 159 (K): H 7.692 7.692 8.480 -0.788 RESID 160 (F): N 121.737 121.737 120.689 1.048 RESID 160 (F): HA 5.307 5.307 5.348 -0.041 RESID 160 (F): C 167.848 167.848 172.621 -4.773 RESID 160 (F): CA 53.005 53.005 55.951 -2.946 RESID 160 (F): CB 38.936 38.936 42.061 -3.125 RESID 160 (F): H 8.645 8.645 9.079 -0.434 RESID 161 (V): N 119.613 119.613 117.947 1.666 RESID 161 (V): HA 5.163 5.163 4.941 0.222 RESID 161 (V): C 170.425 170.425 173.737 -3.312 RESID 161 (V): CA 56.417 56.417 59.861 -3.444 RESID 161 (V): CB 31.741 31.741 36.371 -4.630 RESID 161 (V): H 9.139 9.139 8.584 0.555 RESID 162 (V): N 121.100 121.100 125.037 -3.937 RESID 162 (V): HA 5.772 5.772 5.555 0.217 RESID 162 (V): C 170.672 170.672 173.620 -2.948 RESID 162 (V): CA 55.473 55.473 59.139 -3.667 RESID 162 (V): CB 33.586 33.586 35.718 -2.132 RESID 162 (V): H 8.260 8.260 8.893 -0.633 RESID 163 (D): N 119.011 119.011 125.727 -6.716 RESID 163 (D): HA 5.400 5.400 5.415 -0.015 RESID 163 (D): C 172.263 172.263 174.681 -2.418 RESID 163 (D): CA 49.125 49.125 53.307 -4.183 RESID 163 (D): CB 42.234 42.234 44.297 -2.063 RESID 163 (D): H 9.062 9.062 8.938 0.124 RESID 164 (N): N 117.226 117.226 116.923 0.303 RESID 164 (N): HA 4.477 4.477 4.664 -0.187 RESID 164 (N): C 170.700 170.700 174.435 -3.735 RESID 164 (N): CA 52.415 52.415 54.351 -1.936 RESID 164 (N): CB 35.103 35.103 37.616 -2.513 RESID 164 (N): H 9.715 9.715 8.656 1.059 RESID 165 (I): N 118.386 118.386 118.555 -0.169 RESID 165 (I): HA 5.254 5.254 4.537 0.717 RESID 165 (I): C 173.072 173.072 175.027 -1.955 RESID 165 (I): CA 58.897 58.897 61.571 -2.674 RESID 165 (I): CB 34.943 34.943 37.711 -2.768 RESID 165 (I): H 8.526 8.526 7.422 1.104 RESID 166 (K): N 127.554 127.554 124.798 2.756 RESID 166 (K): HA 4.978 4.978 5.052 -0.074 RESID 166 (K): C 170.066 170.066 174.428 -4.362 RESID 166 (K): CA 52.194 52.194 54.240 -2.046 RESID 166 (K): CB 34.833 34.833 36.882 -2.049 RESID 166 (K): H 9.791 9.791 9.050 0.741 RESID 167 (L): N 120.406 120.406 120.430 -0.024 RESID 167 (L): HA 4.620 4.620 5.415 -0.795 RESID 167 (L): C 173.552 173.552 176.207 -2.655 RESID 167 (L): CA 50.392 50.392 53.321 -2.929 RESID 167 (L): CB 40.368 40.368 44.419 -4.051 RESID 167 (L): H 8.376 8.376 8.870 -0.494 RESID 168 (I): N 116.200 116.200 116.835 -0.635 RESID 168 (I): HA 4.806 4.806 4.784 0.022 RESID 168 (I): C 173.581 173.581 174.805 -1.224 RESID 168 (I): CA 57.129 57.129 58.744 -1.615 RESID 168 (I): CB 38.594 38.594 41.646 -3.052 RESID 168 (I): H 8.332 8.332 8.948 -0.616 RESID 169 (G): N 113.856 113.856 109.931 3.925 RESID 169 (G): C 169.165 169.165 174.148 -4.983 RESID 169 (G): CA 42.752 42.752 44.650 -1.898 RESID 169 (G): H 8.731 8.731 8.415 0.316 RESID 170 (A): N 123.523 123.523 127.775 -4.252 RESID 170 (A): HA 4.104 4.104 4.415 -0.311 RESID 170 (A): C 175.017 175.017 177.204 -2.187 RESID 170 (A): CA 49.114 49.114 51.902 -2.788 RESID 170 (A): CB 16.804 16.804 19.886 -3.082 RESID 170 (A): H 8.240 8.240 8.596 -0.356 RESID 171 (L): N 122.226 122.226 122.450 -0.224 RESID 171 (L): HA 4.182 4.182 4.683 -0.501 RESID 171 (L): C 174.354 174.354 175.615 -1.261 RESID 171 (L): CA 52.417 52.417 54.854 -2.437 RESID 171 (L): CB 39.826 39.826 41.478 -1.652 RESID 171 (L): H 8.044 8.044 8.425 -0.381 N HA C CA CB H RESID 5 (V): 3.294 -0.138 -0.719 -1.549 -5.268 0.306 RESID 6 (G): -0.601 ----- -2.570 -1.264 ----- 0.396 RESID 7 (E): -1.107 0.436 -2.714 -3.370 -1.768 -0.312 RESID 8 (K): 1.917 -0.672 -3.564 -2.212 -2.225 -0.587 RESID 9 (M): 5.447 -0.267 -2.519 -1.864 -5.287 0.139 RESID 10 (L): 4.656 -0.136 -2.090 -1.456 -3.000 1.231 RESID 11 (D): -1.456 -0.240 -3.276 -1.060 -5.040 0.135 RESID 12 (D): 4.997 0.131 -1.144 -3.477 -4.070 -0.512 RESID 13 (F): 3.395 -0.070 -3.844 -1.259 -4.721 1.172 RESID 14 (E): -5.746 0.623 -2.231 -6.103 -5.050 0.155 RESID 15 (G): 2.864 ----- -2.208 -2.532 ----- 0.176 RESID 16 (V): 1.827 -0.176 -2.787 -2.753 -2.784 -0.173 RESID 17 (L): -3.897 0.035 -1.951 -3.348 -3.770 -0.202 RESID 18 (N): 3.336 -0.069 -3.357 -1.558 -1.992 0.819 RESID 19 (W): -1.222 -0.465 -2.461 -1.042 -3.998 -0.922 RESID 20 (G): 2.625 ----- -2.445 -3.653 ----- 0.423 RESID 21 (S): -6.943 0.444 -3.865 -2.623 -0.761 0.391 RESID 22 (Y): -2.515 0.151 -2.795 -2.935 -3.210 -0.402 RESID 23 (S): -6.495 -0.459 -3.663 -0.951 -4.820 0.000 RESID 24 (G): -3.396 ----- -3.104 -3.434 ----- -1.039 RESID 25 (E): -1.531 -0.080 -3.448 -4.008 -3.451 -0.212 RESID 26 (G): 3.869 ----- -2.361 -1.915 ----- -0.123 RESID 27 (A): 0.956 0.003 -1.929 -2.796 -3.486 -0.570 RESID 28 (K): -0.690 -0.139 -3.731 -3.130 -2.529 0.093 RESID 29 (V): -4.874 0.088 -4.730 -2.290 -3.762 -0.111 RESID 30 (S): 1.690 0.040 -2.012 -3.323 -1.855 -0.016 RESID 31 (T): -8.348 0.219 -1.544 -4.670 -1.824 0.032 RESID 32 (K): -5.148 -0.116 -2.842 -1.665 -0.824 -0.385 RESID 33 (I): 1.286 -0.051 -2.878 -3.410 -3.988 0.138 RESID 34 (V): -0.411 0.048 -1.981 -2.469 -0.377 -0.538 RESID 35 (S): -0.556 -0.250 -3.197 -1.096 -3.914 -0.361 RESID 36 (G): 3.043 ----- -2.733 -3.689 ----- 0.537 RESID 37 (K): 10.577 -0.405 -1.982 -1.938 -3.208 0.615 RESID 38 (T): -3.019 -0.162 -2.291 -3.709 -1.739 -0.584 RESID 39 (G): ----- ----- -2.186 -2.182 ----- ----- RESID 40 (N): 6.274 0.000 -2.312 -2.475 -2.399 2.038 RESID 41 (G): 4.916 ----- -5.511 -3.262 ----- 0.734 RESID 42 (M): -1.243 -0.193 -3.144 -2.541 -1.831 -1.109 RESID 43 (E): 0.247 0.063 -1.922 -4.431 -1.775 0.419 RESID 44 (V): 5.491 -0.449 -1.617 -1.409 -6.050 0.234 RESID 45 (S): -2.332 -0.267 -1.879 -3.315 -5.288 -0.038 RESID 46 (Y): 3.155 0.046 -3.786 -4.212 -4.979 -0.741 RESID 47 (T): 1.010 0.010 -2.123 -3.638 -3.098 -0.147 RESID 48 (G): 0.165 ----- -2.337 -1.907 ----- -1.196 RESID 49 (T): -3.562 0.127 -3.661 -3.119 -1.115 0.135 RESID 50 (T): 3.862 -0.237 -1.843 -0.493 -2.647 0.179 RESID 51 (D): -0.479 -0.161 -3.239 -1.593 -3.475 0.745 RESID 52 (G): -1.281 ----- -2.867 -3.033 ----- 0.019 RESID 53 (Y): -7.830 -0.570 -4.533 -3.597 -2.508 -1.620 RESID 54 (W): -5.874 0.124 -3.093 -3.437 -2.880 -1.308 RESID 55 (G): 1.873 ----- -3.679 -2.921 ----- -0.295 RESID 56 (T): -0.748 0.648 -2.616 -3.626 -2.482 0.491 RESID 57 (V): -1.161 0.480 -4.716 -4.794 -2.652 0.438 RESID 58 (Y): 5.873 0.071 -1.609 -5.106 -6.939 -0.370 RESID 59 (S): 0.385 -0.337 -2.524 -2.072 -4.032 0.207 RESID 60 (L): -0.584 -0.047 -1.789 -3.566 -1.974 -0.487 RESID 61 (P): ----- 0.089 -3.033 -3.124 -3.051 ----- RESID 62 (D): -1.371 -0.127 -3.597 -2.990 -2.812 -1.168 RESID 63 (G): 2.711 ----- -2.424 -1.699 ----- -0.286 RESID 64 (D): -5.640 0.404 -1.462 -2.590 -4.331 -0.309 RESID 65 (W): 5.203 0.493 -2.992 -3.746 -3.031 0.959 RESID 66 (S): -3.194 -0.326 ----- -1.712 -2.567 0.594 RESID 67 (K): ----- ----- -4.651 ----- ----- ----- RESID 68 (W): 5.822 0.087 -2.305 -3.276 3.528 0.410 RESID 69 (L): ----- ----- -2.055 -0.693 0.290 ----- RESID 70 (K): -1.342 -0.278 -5.018 -3.861 -1.639 -0.593 RESID 71 (I): -2.305 0.502 -5.272 -5.072 -0.864 0.034 RESID 72 (S): 0.171 0.323 -3.136 -4.342 -1.216 0.324 RESID 73 (F): -4.650 -0.577 -3.083 -1.807 -3.099 -0.719 RESID 74 (D): 0.603 0.085 -1.585 -3.141 -4.418 -0.144 RESID 75 (I): 0.331 0.718 -1.996 -2.076 -1.221 0.389 RESID 76 (K): -1.877 -0.127 -2.303 -0.985 -3.909 -0.194 RESID 77 (S): -0.594 -0.126 -2.997 -2.780 -2.079 0.450 RESID 78 (V): -3.270 -0.067 -3.451 -3.041 -2.073 -0.226 RESID 79 (D): -0.994 -0.157 -3.181 -2.759 -2.995 0.402 RESID 80 (G): 0.543 ----- -3.311 -2.871 ----- 0.217 RESID 81 (S): -1.681 0.012 -2.639 -3.397 -2.251 0.269 RESID 82 (A): 0.454 0.169 -3.944 -1.776 -1.792 0.143 RESID 83 (N): -0.202 0.340 -4.477 -3.667 -0.746 0.492 RESID 84 (E): 2.226 -0.139 -4.900 -1.920 -2.370 -0.490 RESID 85 (I): -1.631 -0.471 -2.077 -0.823 -2.030 0.059 RESID 86 (R): -3.422 0.202 -4.620 -1.427 -0.041 0.243 RESID 87 (F): 1.400 -0.367 -5.138 -3.042 -0.556 0.216 RESID 88 (M): 8.998 -0.415 -3.979 -4.365 -0.859 -1.099 RESID 89 (I): 2.057 -0.798 -3.169 -2.330 -3.962 -0.308 RESID 90 (A): -0.492 ----- -0.065 -3.347 -2.620 -0.441 RESID 91 (E): -4.314 0.205 -2.154 -3.426 -2.652 0.195 RESID 92 (K): -4.067 -0.222 -2.256 -1.265 -2.282 -0.562 RESID 93 (S): -0.298 -0.811 -1.701 -3.226 -3.901 -0.382 RESID 94 (I): 5.659 0.371 -2.471 -3.562 -2.012 0.148 RESID 95 (N): -1.368 0.161 -2.594 -4.563 -2.226 -0.205 RESID 96 (G): 0.094 ----- -3.276 -2.803 ----- -0.419 RESID 97 (V): 0.290 -0.347 -1.925 -2.680 -3.704 -0.254 RESID 98 (G): 1.388 ----- -3.968 -1.918 ----- 0.125 RESID 99 (D): -1.957 -0.086 -3.614 -4.258 -2.780 0.134 RESID 100 (G): 3.476 ----- -4.695 -4.346 ----- 0.070 RESID 101 (E): -0.002 -0.049 -1.792 -1.405 0.245 -0.285 RESID 102 (H): 3.991 -0.358 -0.229 -2.361 0.528 1.630 RESID 103 (W): 4.162 -0.807 -1.969 -1.901 -4.800 -0.136 RESID 104 (V): -0.833 0.218 -0.369 -2.916 -0.863 0.405 RESID 105 (Y): -0.995 -0.352 -1.513 -0.654 0.020 -0.149 RESID 106 (S): -0.542 -0.235 -2.960 -0.667 -3.071 -0.707 RESID 107 (I): -0.527 0.143 -1.912 -2.006 -1.526 0.277 RESID 108 (T): 5.531 -0.167 -2.826 -2.236 -2.083 0.595 RESID 109 (P): ----- -0.190 -4.317 -2.823 -2.314 ----- RESID 110 (D): 5.803 0.023 -2.433 -3.654 -5.062 0.449 RESID 111 (S): -2.643 -0.465 -2.040 -1.071 -2.691 -0.400 RESID 112 (S): 1.750 0.138 -2.401 -3.297 -2.620 0.372 RESID 113 (W): -1.864 -0.186 -2.312 -1.217 -2.896 -0.284 RESID 114 (K): -2.387 -0.085 -3.526 -1.317 -0.914 -0.458 RESID 115 (T): 1.573 0.307 -2.715 -3.248 -2.594 -0.012 RESID 116 (I): 2.498 -0.240 -3.591 -2.600 -1.452 0.407 RESID 117 (E): -2.100 -0.361 -2.351 -3.306 -1.482 -0.010 RESID 118 (I): 1.870 -0.297 -2.090 -2.621 -4.677 0.940 RESID 119 (P): ----- -0.249 -0.636 -3.562 -2.371 ----- RESID 120 (F): 9.963 0.767 -1.716 -1.840 -1.544 0.835 RESID 121 (S): -4.791 0.228 -3.008 -4.678 -2.562 -0.024 RESID 122 (S): 0.008 0.467 -2.806 -2.136 -1.490 0.230 RESID 123 (F): -2.542 -0.339 -2.679 -1.732 -1.533 -0.183 RESID 124 (R): -0.771 0.147 -3.060 -3.099 -3.416 -0.228 RESID 125 (R): 4.542 -1.044 -2.195 -0.661 -3.897 0.013 RESID 126 (R): 1.921 -0.442 -1.817 -1.244 -0.820 -0.366 RESID 127 (L): 5.666 -0.088 -1.547 -2.768 -1.342 0.469 RESID 128 (D): -1.601 -0.246 -3.311 -3.345 -5.306 0.567 RESID 129 (Y): 2.610 -0.531 -3.660 -0.384 -2.010 -0.862 RESID 130 (Q): 0.257 -0.859 -3.197 -4.791 0.376 -2.177 RESID 132 (P): ----- -0.176 -1.643 -2.116 -2.973 ----- RESID 133 (G): -1.623 ----- -3.510 -2.078 ----- -0.125 RESID 134 (Q): -3.751 0.001 -2.294 -1.755 -4.283 -0.489 RESID 135 (D): -3.774 -0.401 -1.741 -2.556 -4.170 0.057 RESID 136 (M): -11.354 -0.494 -1.909 0.411 -2.563 -1.381 RESID 137 (S): 3.584 -0.247 -1.438 -1.743 -1.632 1.169 RESID 138 (G): 2.568 ----- -3.346 -2.246 ----- 1.993 RESID 139 (T): -2.515 -0.521 -5.271 -4.088 -2.885 0.446 RESID 140 (L): 3.930 -0.390 -3.297 -2.352 -5.764 -0.241 RESID 141 (D): 3.586 -0.227 -3.329 -1.587 -4.141 0.266 RESID 142 (L): -3.697 -0.529 -3.022 0.784 0.633 -0.928 RESID 143 (D): -4.187 -0.003 -2.841 -2.962 -5.143 0.737 RESID 144 (N): 4.096 0.285 -3.071 -3.377 -1.782 0.126 RESID 145 (I): 3.120 0.017 -3.526 -4.135 -3.556 1.369 RESID 146 (D): -0.951 -0.213 -2.630 -2.128 0.144 0.946 RESID 147 (S): -2.253 -0.268 -2.966 -3.125 -3.647 0.278 RESID 148 (I): -5.900 0.196 -2.642 -3.025 -2.684 -0.674 RESID 149 (H): -3.056 0.817 -0.225 -2.743 -0.587 -0.115 RESID 150 (F): -5.225 -0.474 -2.188 0.342 -1.691 -0.766 RESID 151 (M): -0.965 -0.927 -4.725 -2.397 -4.231 0.183 RESID 152 (Y): -1.799 0.501 -3.143 -1.883 -0.495 -2.230 RESID 153 (A): -4.475 -0.081 -2.468 -2.712 -0.421 2.120 RESID 154 (N): -0.952 0.213 -2.157 -2.267 -3.143 0.280 RESID 155 (N): -0.632 -0.171 -2.853 -3.637 -3.381 -0.206 RESID 156 (K): -2.301 0.035 -2.550 -1.683 -3.112 0.457 RESID 157 (S): 0.721 0.390 -4.603 -3.205 -1.074 -0.266 RESID 158 (G): -1.425 ----- -3.672 -2.102 ----- -1.767 RESID 159 (K): -3.781 0.081 -2.773 -2.382 -1.708 -0.788 RESID 160 (F): 1.048 -0.041 -4.773 -2.946 -3.125 -0.434 RESID 161 (V): 1.666 0.222 -3.312 -3.444 -4.630 0.555 RESID 162 (V): -3.937 0.217 -2.948 -3.667 -2.132 -0.633 RESID 163 (D): -6.716 -0.015 -2.418 -4.183 -2.063 0.124 RESID 164 (N): 0.303 -0.187 -3.735 -1.936 -2.513 1.059 RESID 165 (I): -0.169 0.717 -1.955 -2.674 -2.768 1.104 RESID 166 (K): 2.756 -0.074 -4.362 -2.046 -2.049 0.741 RESID 167 (L): -0.024 -0.795 -2.655 -2.929 -4.051 -0.494 RESID 168 (I): -0.635 0.022 -1.224 -1.615 -3.052 -0.616 RESID 169 (G): 3.925 ----- -4.983 -1.898 ----- 0.316 RESID 170 (A): -4.252 -0.311 -2.187 -2.788 -3.082 -0.356 RESID 171 (L): -0.224 -0.501 -1.261 -2.437 -1.652 -0.381 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 160 Average Difference: 0.129 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 184 Average Difference: 0.111 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 2.993 ppm Count: 166 Average Difference: 2.801 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 2.856 ppm Count: 166 Average Difference: 2.618 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 3.021 ppm Count: 146 Average Difference: 2.584 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 160 Average Difference: -0.000 +/- 0.699 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 126.989 -8.078 RESID 2 (A): HA 4.038 4.038 4.844 -0.806 RESID 2 (A): C 173.886 173.886 176.995 -3.109 RESID 2 (A): CA 48.021 48.021 51.953 -3.932 RESID 2 (A): CB 19.688 19.688 19.539 0.149 RESID 2 (A): H 9.493 9.493 8.558 0.935 RESID 5 (V): N 119.415 119.415 118.594 0.821 RESID 5 (V): HA 4.069 4.069 4.223 -0.154 RESID 5 (V): C 173.798 173.798 176.780 -2.982 RESID 5 (V): CA 59.682 59.682 61.215 -1.533 RESID 5 (V): CB 29.997 29.997 32.429 -2.432 RESID 5 (V): H 7.656 7.656 7.918 -0.262 RESID 6 (G): N 112.487 112.487 108.824 3.663 RESID 6 (G): C 170.516 170.516 173.300 -2.784 RESID 6 (G): CA 43.067 43.067 45.333 -2.266 RESID 6 (G): H 8.680 8.680 8.808 -0.128 RESID 7 (E): N 117.326 117.326 119.676 -2.350 RESID 7 (E): HA 5.244 5.244 4.889 0.355 RESID 7 (E): C 172.529 172.529 174.130 -1.601 RESID 7 (E): CA 52.023 52.023 55.596 -3.573 RESID 7 (E): CB 31.125 31.125 32.721 -1.596 RESID 7 (E): H 7.947 7.947 7.880 0.067 RESID 8 (K): N 122.590 122.590 127.358 -4.768 RESID 8 (K): HA 4.168 4.168 4.679 -0.511 RESID 8 (K): C 171.730 171.730 175.102 -3.372 RESID 8 (K): CA 52.385 52.385 54.923 -2.538 RESID 8 (K): CB 32.800 32.800 35.641 -2.841 RESID 8 (K): H 8.231 8.231 8.877 -0.646 RESID 9 (M): N 128.561 128.561 124.947 3.614 RESID 9 (M): HA 4.307 4.307 4.439 -0.132 RESID 9 (M): C 172.803 172.803 176.721 -3.918 RESID 9 (M): CA 52.889 52.889 55.828 -2.939 RESID 9 (M): CB 27.937 27.937 31.182 -3.245 RESID 9 (M): H 8.911 8.911 8.825 0.086 RESID 10 (L): N 129.819 129.819 124.138 5.681 RESID 10 (L): HA 4.529 4.529 4.293 0.236 RESID 10 (L): C 174.825 174.825 176.759 -1.934 RESID 10 (L): CA 53.397 53.397 56.771 -3.374 RESID 10 (L): CB 40.054 40.054 42.837 -2.783 RESID 10 (L): H 9.648 9.648 9.078 0.570 RESID 11 (D): N 115.392 115.392 115.831 -0.439 RESID 11 (D): HA 4.544 4.544 4.757 -0.213 RESID 11 (D): C 170.600 170.600 173.846 -3.246 RESID 11 (D): CA 53.030 53.030 53.821 -0.791 RESID 11 (D): CB 39.845 39.845 43.899 -4.054 RESID 11 (D): H 7.998 7.998 7.844 0.154 RESID 12 (D): N 124.013 124.013 120.371 3.642 RESID 12 (D): HA 4.660 4.660 4.811 -0.151 RESID 12 (D): C 174.882 174.882 176.090 -1.208 RESID 12 (D): CA 50.115 50.115 52.726 -2.611 RESID 12 (D): CB 37.821 37.821 42.089 -4.268 RESID 12 (D): H 7.883 7.883 8.467 -0.584 RESID 13 (F): N 117.201 117.201 114.781 2.420 RESID 13 (F): HA 4.053 4.053 4.160 -0.107 RESID 13 (F): C 171.859 171.859 175.268 -3.409 RESID 13 (F): CA 58.666 58.666 60.088 -1.422 RESID 13 (F): CB 31.854 31.854 36.368 -4.514 RESID 13 (F): H 9.163 9.163 7.476 1.687 RESID 14 (E): N 112.860 112.860 118.620 -5.760 RESID 14 (E): HA 4.851 4.851 4.422 0.429 RESID 14 (E): C 175.090 175.090 177.107 -2.017 RESID 14 (E): CA 51.695 51.695 56.568 -4.873 RESID 14 (E): CB 24.660 24.660 29.890 -5.230 RESID 14 (E): H 7.999 7.999 8.338 -0.339 RESID 15 (G): N 110.114 110.114 107.514 2.600 RESID 15 (G): C 171.456 171.456 173.396 -1.940 RESID 15 (G): CA 41.552 41.552 44.674 -3.122 RESID 15 (G): H 7.933 7.933 7.326 0.607 RESID 16 (V): N 121.850 121.850 120.693 1.157 RESID 16 (V): HA 4.038 4.038 4.153 -0.115 RESID 16 (V): C 172.975 172.975 176.130 -3.155 RESID 16 (V): CA 59.093 59.093 62.315 -3.222 RESID 16 (V): CB 29.945 29.945 32.816 -2.872 RESID 16 (V): H 8.122 8.122 8.140 -0.018 RESID 17 (L): N 124.314 124.314 125.345 -1.031 RESID 17 (L): HA 4.663 4.663 4.549 0.114 RESID 17 (L): C 174.567 174.567 176.869 -2.302 RESID 17 (L): CA 52.524 52.524 55.916 -3.392 RESID 17 (L): CB 38.660 38.660 42.624 -3.964 RESID 17 (L): H 8.406 8.406 8.419 -0.013 RESID 18 (N): N 127.412 127.412 120.884 6.528 RESID 18 (N): HA 4.871 4.871 4.729 0.142 RESID 18 (N): C 171.344 171.344 173.330 -1.986 RESID 18 (N): CA 50.842 50.842 52.428 -1.586 RESID 18 (N): CB 36.763 36.763 39.050 -2.287 RESID 18 (N): H 9.816 9.816 8.714 1.102 RESID 19 (W): N 119.781 119.781 120.040 -0.259 RESID 19 (W): HA 4.839 4.839 5.257 -0.418 RESID 19 (W): C 174.849 174.849 176.501 -1.652 RESID 19 (W): CA 55.103 55.103 56.385 -1.282 RESID 19 (W): CB 27.089 27.089 31.899 -4.810 RESID 19 (W): H 6.885 6.885 7.949 -1.064 RESID 20 (G): N 113.314 113.314 109.997 3.317 RESID 20 (G): C 171.151 171.151 173.330 -2.179 RESID 20 (G): CA 40.888 40.888 44.349 -3.461 RESID 20 (G): H 9.462 9.462 8.993 0.469 RESID 21 (S): N 115.038 115.038 120.269 -5.231 RESID 21 (S): HA 5.475 5.475 5.159 0.316 RESID 21 (S): C 170.160 170.160 173.765 -3.605 RESID 21 (S): CA 55.822 55.822 57.421 -1.599 RESID 21 (S): CB 63.809 63.809 66.004 -2.195 RESID 21 (S): H 8.859 8.859 8.552 0.307 RESID 22 (Y): N 118.021 118.021 120.112 -2.091 RESID 22 (Y): HA 5.101 5.101 5.006 0.095 RESID 22 (Y): C 170.458 170.458 173.646 -3.188 RESID 22 (Y): CA 53.421 53.421 56.166 -2.745 RESID 22 (Y): CB 37.562 37.562 40.890 -3.328 RESID 22 (Y): H 8.649 8.649 8.601 0.048 RESID 23 (S): N 109.482 109.482 116.327 -6.845 RESID 23 (S): HA 4.678 4.678 5.453 -0.775 RESID 23 (S): C 169.706 169.706 172.864 -3.158 RESID 23 (S): CA 55.522 55.522 57.312 -1.790 RESID 23 (S): CB 62.032 62.032 67.189 -5.157 RESID 23 (S): H 8.313 8.313 8.649 -0.336 RESID 24 (G): N 103.259 103.259 107.321 -4.062 RESID 24 (G): C 170.001 170.001 173.416 -3.415 RESID 24 (G): CA 42.577 42.577 45.200 -2.623 RESID 24 (G): H 7.126 7.126 7.570 -0.444 RESID 25 (E): N 116.189 116.189 118.082 -1.893 RESID 25 (E): HA 3.900 3.900 3.883 0.017 RESID 25 (E): C 173.537 173.537 177.071 -3.534 RESID 25 (E): CA 53.365 53.365 57.095 -3.730 RESID 25 (E): CB 24.862 24.862 28.314 -3.452 RESID 25 (E): H 8.893 8.893 9.015 -0.122 RESID 26 (G): N 106.643 106.643 102.229 4.414 RESID 26 (G): C 171.415 171.415 173.367 -1.952 RESID 26 (G): CA 42.936 42.936 44.995 -2.059 RESID 26 (G): H 8.354 8.354 8.297 0.057 RESID 27 (A): N 123.381 123.381 122.982 0.399 RESID 27 (A): HA 4.460 4.460 4.428 0.032 RESID 27 (A): C 174.027 174.027 176.952 -2.925 RESID 27 (A): CA 49.327 49.327 52.401 -3.074 RESID 27 (A): CB 17.239 17.239 19.869 -2.630 RESID 27 (A): H 6.985 6.985 7.440 -0.455 RESID 28 (K): N 117.403 117.403 118.234 -0.831 RESID 28 (K): HA 4.670 4.670 4.674 -0.004 RESID 28 (K): C 171.111 171.111 174.766 -3.655 RESID 28 (K): CA 52.179 52.179 55.041 -2.862 RESID 28 (K): CB 34.430 34.430 36.861 -2.431 RESID 28 (K): H 8.514 8.514 8.445 0.069 RESID 29 (V): N 117.856 117.856 120.389 -2.533 RESID 29 (V): HA 5.059 5.059 4.152 0.907 RESID 29 (V): C 169.490 169.490 174.183 -4.693 RESID 29 (V): CA 56.865 56.865 59.382 -2.517 RESID 29 (V): CB 31.220 31.220 34.512 -3.292 RESID 29 (V): H 8.222 8.222 8.378 -0.156 RESID 30 (S): N 120.606 120.606 118.820 1.786 RESID 30 (S): HA 4.782 4.782 4.513 0.269 RESID 30 (S): C 170.056 170.056 172.954 -2.898 RESID 30 (S): CA 54.210 54.210 56.802 -2.592 RESID 30 (S): CB 62.973 62.973 63.912 -0.939 RESID 30 (S): H 8.616 8.616 7.590 1.026 RESID 31 (T): N 112.519 112.519 118.440 -5.921 RESID 31 (T): HA 5.458 5.458 4.845 0.613 RESID 31 (T): C 171.658 171.658 174.377 -2.719 RESID 31 (T): CA 55.997 55.997 60.456 -4.459 RESID 31 (T): CB 69.505 69.505 69.246 0.259 RESID 31 (T): H 8.289 8.289 8.281 0.008 RESID 32 (K): N 119.281 119.281 124.893 -5.612 RESID 32 (K): HA 4.516 4.516 4.584 -0.068 RESID 32 (K): C 171.474 171.474 175.095 -3.621 RESID 32 (K): CA 52.702 52.702 54.149 -1.447 RESID 32 (K): CB 33.801 33.801 34.142 -0.341 RESID 32 (K): H 8.338 8.338 8.344 -0.006 RESID 33 (I): N 124.191 124.191 123.439 0.752 RESID 33 (I): HA 4.784 4.784 4.652 0.132 RESID 33 (I): C 173.484 173.484 176.467 -2.983 RESID 33 (I): CA 57.117 57.117 60.666 -3.549 RESID 33 (I): CB 33.215 33.215 37.368 -4.153 RESID 33 (I): H 8.600 8.600 8.461 0.139 RESID 34 (V): N 121.673 121.673 123.561 -1.888 RESID 34 (V): HA 4.634 4.634 4.669 -0.035 RESID 34 (V): C 172.431 172.431 174.492 -2.061 RESID 34 (V): CA 56.386 56.386 59.570 -3.184 RESID 34 (V): CB 33.771 33.771 34.399 -0.628 RESID 34 (V): H 8.290 8.290 8.657 -0.367 RESID 35 (S): N 115.567 115.567 115.654 -0.087 RESID 35 (S): HA 4.383 4.383 4.864 -0.481 RESID 35 (S): C 171.802 171.802 175.064 -3.262 RESID 35 (S): CA 58.272 58.272 58.569 -0.298 RESID 35 (S): CB 60.316 60.316 63.715 -3.400 RESID 35 (S): H 8.211 8.211 8.400 -0.189 RESID 36 (G): N 113.901 113.901 113.028 0.873 RESID 36 (G): C 170.141 170.141 172.846 -2.705 RESID 36 (G): CA 40.427 40.427 44.482 -4.055 RESID 36 (G): H 9.139 9.139 8.405 0.734 RESID 37 (K): N 129.295 129.295 117.934 11.361 RESID 37 (K): HA 3.157 3.157 3.839 -0.682 RESID 37 (K): C 174.767 174.767 176.648 -1.881 RESID 37 (K): CA 55.258 55.258 57.930 -2.672 RESID 37 (K): CB 29.133 29.133 32.285 -3.152 RESID 37 (K): H 8.397 8.397 7.920 0.477 RESID 38 (T): N 109.702 109.702 110.647 -0.945 RESID 38 (T): HA 4.187 4.187 4.523 -0.336 RESID 38 (T): C 171.554 171.554 174.437 -2.883 RESID 38 (T): CA 56.978 56.978 60.271 -3.293 RESID 38 (T): CB 67.587 67.587 69.992 -2.405 RESID 38 (T): H 7.329 7.329 7.829 -0.500 RESID 39 (G): C 172.157 172.157 174.194 -2.037 RESID 39 (G): CA 43.730 43.730 46.620 -2.890 RESID 40 (N): N 129.447 129.447 123.081 6.366 RESID 40 (N): HA 5.328 5.328 5.283 0.045 RESID 40 (N): C 173.472 173.472 175.416 -1.944 RESID 40 (N): CA 50.075 50.075 53.291 -3.216 RESID 40 (N): CB 37.921 37.921 40.603 -2.682 RESID 40 (N): H 10.806 10.806 8.237 2.569 RESID 41 (G): N 111.071 111.071 107.132 3.939 RESID 41 (G): C 166.402 166.402 171.944 -5.542 RESID 41 (G): CA 41.543 41.543 44.141 -2.598 RESID 41 (G): H 9.527 9.527 8.807 0.720 RESID 42 (M): N 118.852 118.852 118.969 -0.117 RESID 42 (M): HA 4.664 4.664 4.949 -0.285 RESID 42 (M): C 170.893 170.893 173.432 -2.539 RESID 42 (M): CA 51.269 51.269 53.844 -2.575 RESID 42 (M): CB 33.077 33.077 35.970 -2.893 RESID 42 (M): H 7.365 7.365 8.107 -0.742 RESID 43 (E): N 128.010 128.010 125.015 2.995 RESID 43 (E): HA 4.660 4.660 5.131 -0.471 RESID 43 (E): C 172.450 172.450 174.452 -2.002 RESID 43 (E): CA 51.351 51.351 53.596 -2.244 RESID 43 (E): CB 30.098 30.098 33.668 -3.570 RESID 43 (E): H 9.209 9.209 8.745 0.464 RESID 44 (V): N 131.323 131.323 124.015 7.308 RESID 44 (V): HA 4.158 4.158 4.522 -0.364 RESID 44 (V): C 171.459 171.459 174.706 -3.247 RESID 44 (V): CA 58.082 58.082 59.415 -1.333 RESID 44 (V): CB 28.634 28.634 33.902 -5.268 RESID 44 (V): H 8.875 8.875 8.297 0.578 RESID 45 (S): N 120.580 120.580 120.657 -0.077 RESID 45 (S): HA 4.765 4.765 4.516 0.249 RESID 45 (S): C 170.275 170.275 173.035 -2.760 RESID 45 (S): CA 53.422 53.422 57.883 -4.461 RESID 45 (S): CB 61.255 61.255 63.342 -2.087 RESID 45 (S): H 8.367 8.367 7.776 0.591 RESID 46 (Y): N 123.307 123.307 126.038 -2.731 RESID 46 (Y): HA 5.102 5.102 4.660 0.442 RESID 46 (Y): C 171.426 171.426 175.558 -4.132 RESID 46 (Y): CA 52.054 52.054 56.556 -4.502 RESID 46 (Y): CB 37.217 37.217 39.744 -2.527 RESID 46 (Y): H 8.334 8.334 8.840 -0.506 RESID 47 (T): N 118.464 118.464 120.170 -1.706 RESID 47 (T): HA 4.588 4.588 4.633 -0.045 RESID 47 (T): C 171.383 171.383 173.666 -2.283 RESID 47 (T): CA 57.858 57.858 61.228 -3.370 RESID 47 (T): CB 68.591 68.591 71.183 -2.592 RESID 47 (T): H 8.787 8.787 8.913 -0.126 RESID 48 (G): N 112.382 112.382 112.322 0.060 RESID 48 (G): C 170.390 170.390 172.871 -2.481 RESID 48 (G): CA 42.053 42.053 44.178 -2.125 RESID 48 (G): H 7.539 7.539 8.502 -0.963 RESID 49 (T): N 106.661 106.661 112.293 -5.632 RESID 49 (T): HA 4.706 4.706 4.593 0.113 RESID 49 (T): C 172.345 172.345 175.662 -3.317 RESID 49 (T): CA 57.111 57.111 60.026 -2.915 RESID 49 (T): CB 69.501 69.501 71.494 -1.993 RESID 49 (T): H 7.897 7.897 7.698 0.199 RESID 50 (T): N 118.387 118.387 114.611 3.776 RESID 50 (T): HA 3.909 3.909 4.112 -0.203 RESID 50 (T): C 172.491 172.491 174.694 -2.203 RESID 50 (T): CA 64.451 64.451 64.838 -0.387 RESID 50 (T): CB 66.225 66.225 68.678 -2.453 RESID 50 (T): H 8.739 8.739 8.753 -0.014 RESID 51 (D): N 117.881 117.881 117.644 0.237 RESID 51 (D): HA 4.800 4.800 4.832 -0.032 RESID 51 (D): C 172.713 172.713 176.157 -3.444 RESID 51 (D): CA 52.027 52.027 53.890 -1.863 RESID 51 (D): CB 38.434 38.434 42.229 -3.795 RESID 51 (D): H 8.562 8.562 8.419 0.143 RESID 52 (G): N 107.214 107.214 107.954 -0.740 RESID 52 (G): C 169.555 169.555 172.604 -3.049 RESID 52 (G): CA 42.765 42.765 45.528 -2.763 RESID 52 (G): H 7.486 7.486 7.676 -0.190 RESID 53 (Y): N 112.696 112.696 117.926 -5.230 RESID 53 (Y): HA 3.384 3.384 3.436 -0.052 RESID 53 (Y): C 168.920 168.920 173.272 -4.352 RESID 53 (Y): CA 51.826 51.826 54.894 -3.068 RESID 53 (Y): CB 38.843 38.843 40.541 -1.698 RESID 53 (Y): H 6.745 6.745 7.249 -0.504 RESID 54 (W): N 112.565 112.565 117.193 -4.628 RESID 54 (W): HA 5.176 5.176 5.780 -0.604 RESID 54 (W): C 170.886 170.886 174.633 -3.747 RESID 54 (W): CA 52.083 52.083 55.772 -3.689 RESID 54 (W): CB 29.623 29.623 33.101 -3.478 RESID 54 (W): H 6.210 6.210 7.856 -1.646 RESID 55 (G): N 108.401 108.401 107.135 1.266 RESID 55 (G): C 167.661 167.661 171.485 -3.824 RESID 55 (G): CA 43.201 43.201 45.906 -2.705 RESID 55 (G): H 8.512 8.512 8.974 -0.462 RESID 56 (T): N 113.411 113.411 114.225 -0.814 RESID 56 (T): HA 5.692 5.692 5.086 0.606 RESID 56 (T): C 170.091 170.091 172.870 -2.779 RESID 56 (T): CA 56.843 56.843 61.272 -4.429 RESID 56 (T): CB 68.755 68.755 71.870 -3.115 RESID 56 (T): H 9.346 9.346 8.764 0.582 RESID 57 (V): N 123.444 123.444 126.443 -2.999 RESID 57 (V): HA 5.286 5.286 4.942 0.344 RESID 57 (V): C 168.948 168.948 174.208 -5.260 RESID 57 (V): CA 55.687 55.687 61.407 -5.720 RESID 57 (V): CB 33.066 33.066 35.009 -1.943 RESID 57 (V): H 8.773 8.773 8.926 -0.153 RESID 58 (Y): N 130.962 130.962 128.770 2.192 RESID 58 (Y): HA 4.399 4.399 4.578 -0.179 RESID 58 (Y): C 171.811 171.811 173.903 -2.092 RESID 58 (Y): CA 50.946 50.946 55.707 -4.761 RESID 58 (Y): CB 34.494 34.494 40.830 -6.336 RESID 58 (Y): H 8.446 8.446 9.056 -0.610 RESID 59 (S): N 122.943 122.943 122.178 0.765 RESID 59 (S): HA 4.106 4.106 4.846 -0.740 RESID 59 (S): C 170.628 170.628 173.403 -2.775 RESID 59 (S): CA 55.201 55.201 57.508 -2.307 RESID 59 (S): CB 59.629 59.629 64.393 -4.764 RESID 59 (S): H 8.134 8.134 8.416 -0.282 RESID 60 (L): N 127.052 127.052 128.594 -1.542 RESID 60 (L): HA 3.962 3.962 4.991 -1.029 RESID 60 (L): C 174.212 174.212 176.170 -1.958 RESID 60 (L): CA 49.918 49.918 52.772 -2.854 RESID 60 (L): CB 39.095 39.095 41.824 -2.729 RESID 60 (L): H 7.663 7.663 7.987 -0.324 RESID 61 (P): HA 4.356 4.356 4.283 0.073 RESID 61 (P): C 173.235 173.235 176.501 -3.266 RESID 61 (P): CA 61.138 61.138 64.638 -3.500 RESID 61 (P): CB 29.071 29.071 31.953 -2.882 RESID 62 (D): N 115.716 115.716 116.646 -0.930 RESID 62 (D): HA 4.601 4.601 4.686 -0.085 RESID 62 (D): C 172.630 172.630 176.245 -3.615 RESID 62 (D): CA 50.488 50.488 52.999 -2.511 RESID 62 (D): CB 39.854 39.854 39.838 0.016 RESID 62 (D): H 6.803 6.803 8.282 -1.479 RESID 63 (G): N 112.661 112.661 109.242 3.419 RESID 63 (G): C 170.109 170.109 172.242 -2.133 RESID 63 (G): CA 42.805 42.805 45.144 -2.339 RESID 63 (G): H 8.317 8.317 8.660 -0.343 RESID 64 (D): N 114.863 114.863 120.895 -6.032 RESID 64 (D): HA 5.097 5.097 5.033 0.064 RESID 64 (D): C 174.212 174.212 175.407 -1.195 RESID 64 (D): CA 49.918 49.918 52.211 -2.293 RESID 64 (D): CB 36.885 36.885 42.127 -5.242 RESID 64 (D): H 7.648 7.648 7.866 -0.218 RESID 65 (W): N 130.890 130.890 125.020 5.870 RESID 65 (W): HA 5.181 5.181 4.866 0.315 RESID 65 (W): C 173.655 173.655 176.287 -2.632 RESID 65 (W): CA 51.834 51.834 55.351 -3.517 RESID 65 (W): CB 26.485 26.485 29.794 -3.309 RESID 65 (W): H 9.555 9.555 8.667 0.888 RESID 66 (S): N 113.932 113.932 116.988 -3.056 RESID 66 (S): HA 3.824 3.824 3.994 -0.170 RESID 66 (S): CA 59.471 59.471 60.067 -0.596 RESID 66 (S): CB 60.352 60.352 63.665 -3.313 RESID 66 (S): H 8.376 8.376 7.888 0.488 RESID 67 (K): C 172.533 172.533 174.903 -2.370 RESID 68 (W): N 121.153 121.153 121.269 -0.116 RESID 68 (W): HA 4.920 4.920 4.914 0.006 RESID 68 (W): C 171.727 171.727 174.997 -3.270 RESID 68 (W): CA 53.278 53.278 55.760 -2.482 RESID 68 (W): CB 33.263 33.263 29.621 3.642 RESID 68 (W): H 7.864 7.864 7.555 0.309 RESID 69 (L): C 175.012 175.012 175.487 -0.475 RESID 69 (L): CA 53.408 53.408 53.938 -0.530 RESID 69 (L): CB 43.978 43.978 44.595 -0.617 RESID 70 (K): N 117.211 117.211 118.946 -1.735 RESID 70 (K): HA 4.200 4.200 4.834 -0.634 RESID 70 (K): C 169.739 169.739 174.202 -4.463 RESID 70 (K): CA 50.494 50.494 55.486 -4.992 RESID 70 (K): CB 34.661 34.661 37.054 -2.393 RESID 70 (K): H 8.154 8.154 8.290 -0.136 RESID 71 (I): N 118.421 118.421 120.019 -1.598 RESID 71 (I): HA 5.020 5.020 5.057 -0.037 RESID 71 (I): C 169.064 169.064 174.177 -5.113 RESID 71 (I): CA 55.070 55.070 58.653 -3.583 RESID 71 (I): CB 39.510 39.510 41.675 -2.165 RESID 71 (I): H 7.637 7.637 8.407 -0.770 RESID 72 (S): N 120.731 120.731 119.347 1.384 RESID 72 (S): HA 5.685 5.685 5.412 0.273 RESID 72 (S): C 170.043 170.043 172.916 -2.873 RESID 72 (S): CA 52.116 52.116 56.375 -4.259 RESID 72 (S): CB 63.663 63.663 65.147 -1.484 RESID 72 (S): H 9.067 9.067 8.739 0.328 RESID 73 (F): N 117.217 117.217 120.804 -3.587 RESID 73 (F): HA 5.145 5.145 5.795 -0.650 RESID 73 (F): C 170.129 170.129 173.329 -3.200 RESID 73 (F): CA 53.597 53.597 55.367 -1.770 RESID 73 (F): CB 38.407 38.407 41.809 -3.401 RESID 73 (F): H 7.912 7.912 8.293 -0.381 RESID 74 (D): N 119.911 119.911 120.755 -0.844 RESID 74 (D): HA 5.960 5.960 5.768 0.192 RESID 74 (D): C 173.482 173.482 175.217 -1.735 RESID 74 (D): CA 50.670 50.670 54.178 -3.507 RESID 74 (D): CB 41.225 41.225 44.574 -3.349 RESID 74 (D): H 8.827 8.827 9.044 -0.217 RESID 75 (I): N 121.069 121.069 122.912 -1.843 RESID 75 (I): HA 6.067 6.067 5.364 0.703 RESID 75 (I): C 171.095 171.095 173.127 -2.032 RESID 75 (I): CA 57.461 57.461 59.681 -2.220 RESID 75 (I): CB 41.564 41.564 42.954 -1.390 RESID 75 (I): H 9.550 9.550 9.132 0.418 RESID 76 (K): N 124.463 124.463 126.577 -2.114 RESID 76 (K): HA 4.633 4.633 4.783 -0.150 RESID 76 (K): C 172.004 172.004 174.378 -2.374 RESID 76 (K): CA 53.150 53.150 54.551 -1.401 RESID 76 (K): CB 32.389 32.389 36.210 -3.821 RESID 76 (K): H 8.274 8.274 8.729 -0.455 RESID 77 (S): N 119.033 119.033 120.751 -1.718 RESID 77 (S): HA 4.603 4.603 4.903 -0.300 RESID 77 (S): C 172.505 172.505 175.489 -2.984 RESID 77 (S): CA 54.728 54.728 57.806 -3.078 RESID 77 (S): CB 61.565 61.565 63.745 -2.180 RESID 77 (S): H 9.149 9.149 8.853 0.296 RESID 78 (V): N 119.790 119.790 123.561 -3.771 RESID 78 (V): HA 4.182 4.182 4.229 -0.047 RESID 78 (V): C 172.726 172.726 175.631 -2.905 RESID 78 (V): CA 59.438 59.438 62.411 -2.973 RESID 78 (V): CB 29.979 29.979 31.443 -1.464 RESID 78 (V): H 7.955 7.955 8.573 -0.618 RESID 79 (D): N 119.326 119.326 119.930 -0.604 RESID 79 (D): HA 4.548 4.548 4.591 -0.043 RESID 79 (D): C 174.036 174.036 177.303 -3.267 RESID 79 (D): CA 50.812 50.812 53.455 -2.643 RESID 79 (D): CB 38.852 38.852 40.836 -1.984 RESID 79 (D): H 8.067 8.067 7.696 0.371 RESID 80 (G): N 108.328 108.328 108.728 -0.400 RESID 80 (G): C 171.629 171.629 174.637 -3.008 RESID 80 (G): CA 42.838 42.838 45.658 -2.820 RESID 80 (G): H 8.210 8.210 7.751 0.459 RESID 81 (S): N 116.160 116.160 117.279 -1.119 RESID 81 (S): HA 4.377 4.377 4.486 -0.109 RESID 81 (S): C 171.425 171.425 173.741 -2.316 RESID 81 (S): CA 55.327 55.327 58.656 -3.329 RESID 81 (S): CB 61.781 61.781 64.296 -2.515 RESID 81 (S): H 8.026 8.026 8.240 -0.214 RESID 82 (A): N 128.179 128.179 121.964 6.215 RESID 82 (A): HA 4.808 4.808 4.683 0.125 RESID 82 (A): C 173.052 173.052 176.326 -3.274 RESID 82 (A): CA 48.797 48.797 51.058 -2.261 RESID 82 (A): CB 16.231 16.231 18.994 -2.763 RESID 82 (A): H 8.575 8.575 8.315 0.260 RESID 83 (N): N 119.957 119.957 118.102 1.855 RESID 83 (N): HA 4.863 4.863 4.591 0.272 RESID 83 (N): C 170.563 170.563 175.242 -4.679 RESID 83 (N): CA 50.517 50.517 52.684 -2.167 RESID 83 (N): CB 38.523 38.523 39.622 -1.099 RESID 83 (N): H 8.181 8.181 8.043 0.138 RESID 84 (E): N 127.466 127.466 122.391 5.075 RESID 84 (E): HA 4.505 4.505 4.576 -0.071 RESID 84 (E): C 171.338 171.338 176.442 -5.104 RESID 84 (E): CA 54.564 54.564 57.055 -2.491 RESID 84 (E): CB 28.437 28.437 30.162 -1.725 RESID 84 (E): H 8.030 8.030 8.534 -0.504 RESID 85 (I): N 117.650 117.650 119.795 -2.145 RESID 85 (I): HA 4.441 4.441 4.673 -0.232 RESID 85 (I): C 171.646 171.646 173.920 -2.274 RESID 85 (I): CA 57.923 57.923 59.271 -1.348 RESID 85 (I): CB 40.072 40.072 41.855 -1.784 RESID 85 (I): H 8.785 8.785 8.831 -0.046 RESID 86 (R): N 116.240 116.240 119.613 -3.373 RESID 86 (R): HA 5.223 5.223 5.357 -0.134 RESID 86 (R): C 171.571 171.571 175.527 -3.956 RESID 86 (R): CA 52.830 52.830 54.414 -1.584 RESID 86 (R): CB 31.905 31.905 34.004 -2.099 RESID 86 (R): H 9.004 9.004 8.754 0.250 RESID 87 (F): N 123.240 123.240 121.192 2.048 RESID 87 (F): HA 5.283 5.283 5.706 -0.423 RESID 87 (F): C 170.766 170.766 175.364 -4.598 RESID 87 (F): CA 53.640 53.640 56.241 -2.601 RESID 87 (F): CB 39.828 39.828 42.402 -2.574 RESID 87 (F): H 9.078 9.078 9.351 -0.273 RESID 88 (M): N 129.716 129.716 121.362 8.354 RESID 88 (M): HA 5.645 5.645 5.807 -0.162 RESID 88 (M): C 170.510 170.510 174.210 -3.700 RESID 88 (M): CA 50.807 50.807 54.535 -3.728 RESID 88 (M): CB 37.032 37.032 37.400 -0.368 RESID 88 (M): H 8.668 8.668 9.023 -0.355 RESID 89 (I): N 124.543 124.543 123.304 1.239 RESID 89 (I): HA 4.319 4.319 5.068 -0.749 RESID 89 (I): C 170.827 170.827 174.088 -3.261 RESID 89 (I): CA 57.785 57.785 59.638 -1.853 RESID 89 (I): CB 38.731 38.731 41.979 -3.248 RESID 89 (I): H 9.092 9.092 9.254 -0.162 RESID 90 (A): N 128.515 128.515 129.482 -0.967 RESID 90 (A): C 175.845 175.845 176.834 -0.989 RESID 90 (A): CA 46.613 46.613 49.813 -3.200 RESID 90 (A): CB 18.115 18.115 20.898 -2.783 RESID 90 (A): H 8.586 8.586 9.177 -0.591 RESID 91 (E): N 121.430 121.430 125.523 -4.093 RESID 91 (E): HA 4.498 4.498 4.532 -0.034 RESID 91 (E): C 173.922 173.922 177.159 -3.237 RESID 91 (E): CA 52.879 52.879 56.323 -3.444 RESID 91 (E): CB 29.600 29.600 31.456 -1.856 RESID 91 (E): H 8.567 8.567 8.936 -0.369 RESID 92 (K): N 117.547 117.547 121.583 -4.036 RESID 92 (K): HA 4.162 4.162 4.329 -0.167 RESID 92 (K): C 174.625 174.625 176.606 -1.981 RESID 92 (K): CA 54.194 54.194 56.278 -2.084 RESID 92 (K): CB 30.310 30.310 33.289 -2.979 RESID 92 (K): H 7.811 7.811 8.300 -0.489 RESID 93 (S): N 114.967 114.967 116.141 -1.174 RESID 93 (S): HA 3.991 3.991 4.554 -0.563 RESID 93 (S): C 174.908 174.908 176.307 -1.399 RESID 93 (S): CA 53.457 53.457 58.332 -4.875 RESID 93 (S): CB 61.280 61.280 63.617 -2.337 RESID 93 (S): H 8.003 8.003 8.650 -0.647 RESID 94 (I): N 121.963 121.963 122.692 -0.729 RESID 94 (I): HA 4.213 4.213 4.182 0.031 RESID 94 (I): C 173.932 173.932 176.315 -2.383 RESID 94 (I): CA 60.133 60.133 62.039 -1.906 RESID 94 (I): CB 35.695 35.695 38.082 -2.387 RESID 94 (I): H 9.066 9.066 8.688 0.378 RESID 95 (N): N 117.377 117.377 119.854 -2.477 RESID 95 (N): HA 4.888 4.888 4.776 0.112 RESID 95 (N): C 173.552 173.552 176.011 -2.459 RESID 95 (N): CA 48.970 48.970 53.032 -4.062 RESID 95 (N): CB 36.412 36.412 38.345 -1.933 RESID 95 (N): H 8.017 8.017 7.949 0.068 RESID 96 (G): N 106.661 106.661 107.114 -0.453 RESID 96 (G): C 170.491 170.491 173.747 -3.256 RESID 96 (G): CA 43.048 43.048 45.786 -2.738 RESID 96 (G): H 7.311 7.311 7.731 -0.420 RESID 97 (V): N 119.605 119.605 120.310 -0.705 RESID 97 (V): HA 4.191 4.191 4.537 -0.346 RESID 97 (V): C 173.482 173.482 176.070 -2.588 RESID 97 (V): CA 58.932 58.932 61.318 -2.386 RESID 97 (V): CB 30.676 30.676 33.764 -3.088 RESID 97 (V): H 7.551 7.551 7.683 -0.132 RESID 98 (G): N 115.147 115.147 117.291 -2.144 RESID 98 (G): C 169.827 169.827 173.163 -3.336 RESID 98 (G): CA 42.612 42.612 45.026 -2.414 RESID 98 (G): H 8.655 8.655 8.635 0.020 RESID 99 (D): N 119.229 119.229 121.794 -2.565 RESID 99 (D): HA 4.465 4.465 4.848 -0.383 RESID 99 (D): C 172.259 172.259 175.793 -3.534 RESID 99 (D): CA 50.287 50.287 53.711 -3.424 RESID 99 (D): CB 38.909 38.909 43.141 -4.232 RESID 99 (D): H 8.530 8.530 8.284 0.246 RESID 100 (G): N 109.038 109.038 106.724 2.314 RESID 100 (G): C 167.303 167.303 173.324 -6.021 RESID 100 (G): CA 39.866 39.866 44.124 -4.258 RESID 100 (G): H 8.065 8.065 8.173 -0.108 RESID 101 (E): N 120.180 120.180 119.096 1.084 RESID 101 (E): HA 3.977 3.977 4.348 -0.371 RESID 101 (E): C 173.370 173.370 175.753 -2.383 RESID 101 (E): CA 55.141 55.141 56.280 -1.139 RESID 101 (E): CB 30.889 30.889 30.448 0.441 RESID 101 (E): H 8.192 8.192 8.734 -0.542 RESID 102 (H): N 126.644 126.644 119.905 6.739 RESID 102 (H): HA 5.185 5.185 5.543 -0.358 RESID 102 (H): C 174.307 174.307 174.701 -0.394 RESID 102 (H): CA 52.679 52.679 54.268 -1.589 RESID 102 (H): CB 33.514 33.514 33.158 0.356 RESID 102 (H): H 9.908 9.908 8.840 1.068 RESID 103 (W): N 125.439 125.439 120.559 4.880 RESID 103 (W): HA 4.816 4.816 5.525 -0.709 RESID 103 (W): C 173.005 173.005 174.917 -1.912 RESID 103 (W): CA 54.621 54.621 56.653 -2.032 RESID 103 (W): CB 28.956 28.956 33.135 -4.179 RESID 103 (W): H 9.098 9.098 9.153 -0.055 RESID 104 (V): N 113.640 113.640 115.583 -1.943 RESID 104 (V): HA 5.936 5.936 5.647 0.289 RESID 104 (V): C 173.157 173.157 173.432 -0.275 RESID 104 (V): CA 57.046 57.046 59.305 -2.259 RESID 104 (V): CB 35.223 35.223 35.972 -0.749 RESID 104 (V): H 10.072 10.072 9.624 0.448 RESID 105 (Y): N 123.214 123.214 123.098 0.116 RESID 105 (Y): HA 4.445 4.445 4.759 -0.314 RESID 105 (Y): C 171.718 171.718 173.165 -1.447 RESID 105 (Y): CA 56.486 56.486 57.516 -1.030 RESID 105 (Y): CB 40.749 40.749 41.754 -1.005 RESID 105 (Y): H 9.042 9.042 8.799 0.243 RESID 106 (S): N 123.621 123.621 120.970 2.651 RESID 106 (S): HA 5.034 5.034 5.476 -0.442 RESID 106 (S): C 170.101 170.101 172.806 -2.705 RESID 106 (S): CA 56.663 56.663 56.764 -0.101 RESID 106 (S): CB 60.890 60.890 64.856 -3.966 RESID 106 (S): H 7.675 7.675 8.018 -0.343 RESID 107 (I): N 119.859 119.859 118.719 1.140 RESID 107 (I): HA 4.559 4.559 4.499 0.060 RESID 107 (I): C 171.191 171.191 173.257 -2.066 RESID 107 (I): CA 56.820 56.820 59.003 -2.183 RESID 107 (I): CB 39.567 39.567 41.253 -1.686 RESID 107 (I): H 8.755 8.755 8.896 -0.141 RESID 108 (T): N 118.462 118.462 111.608 6.854 RESID 108 (T): HA 4.803 4.803 5.141 -0.338 RESID 108 (T): C 170.167 170.167 173.094 -2.927 RESID 108 (T): CA 56.354 56.354 58.607 -2.253 RESID 108 (T): CB 67.243 67.243 69.708 -2.465 RESID 108 (T): H 8.692 8.692 8.141 0.551 RESID 109 (P): HA 4.181 4.181 4.522 -0.341 RESID 109 (P): C 171.335 171.335 175.575 -4.240 RESID 109 (P): CA 59.664 59.664 62.395 -2.731 RESID 109 (P): CB 29.828 29.828 33.165 -3.337 RESID 110 (D): N 123.374 123.374 116.410 6.964 RESID 110 (D): HA 4.971 4.971 5.085 -0.114 RESID 110 (D): C 174.045 174.045 176.848 -2.803 RESID 110 (D): CA 49.837 49.837 53.432 -3.595 RESID 110 (D): CB 40.210 40.210 45.224 -5.014 RESID 110 (D): H 8.965 8.965 8.364 0.601 RESID 111 (S): N 112.070 112.070 113.923 -1.853 RESID 111 (S): HA 4.173 4.173 4.262 -0.089 RESID 111 (S): C 171.582 171.582 173.755 -2.173 RESID 111 (S): CA 58.137 58.137 59.648 -1.512 RESID 111 (S): CB 60.860 60.860 63.359 -2.499 RESID 111 (S): H 8.226 8.226 8.684 -0.458 RESID 112 (S): N 116.702 116.702 114.614 2.088 RESID 112 (S): HA 4.682 4.682 4.580 0.102 RESID 112 (S): C 170.184 170.184 173.304 -3.120 RESID 112 (S): CA 53.779 53.779 56.975 -3.196 RESID 112 (S): CB 62.682 62.682 65.741 -3.059 RESID 112 (S): H 7.869 7.869 7.352 0.517 RESID 113 (W): N 120.476 120.476 122.931 -2.455 RESID 113 (W): HA 4.355 4.355 4.717 -0.362 RESID 113 (W): C 174.499 174.499 177.011 -2.512 RESID 113 (W): CA 56.619 56.619 58.103 -1.484 RESID 113 (W): CB 27.001 27.001 29.893 -2.892 RESID 113 (W): H 8.260 8.260 8.640 -0.380 RESID 114 (K): N 123.347 123.347 124.640 -1.293 RESID 114 (K): HA 4.682 4.682 4.803 -0.121 RESID 114 (K): C 172.549 172.549 175.745 -3.196 RESID 114 (K): CA 52.647 52.647 54.307 -1.660 RESID 114 (K): CB 33.929 33.929 35.328 -1.399 RESID 114 (K): H 8.603 8.603 9.024 -0.421 RESID 115 (T): N 120.692 120.692 120.248 0.444 RESID 115 (T): HA 5.022 5.022 4.828 0.194 RESID 115 (T): C 171.606 171.606 174.419 -2.813 RESID 115 (T): CA 59.400 59.400 62.527 -3.127 RESID 115 (T): CB 66.700 66.700 68.959 -2.259 RESID 115 (T): H 8.618 8.618 8.656 -0.038 RESID 116 (I): N 132.182 132.182 129.403 2.779 RESID 116 (I): HA 3.942 3.942 3.992 -0.050 RESID 116 (I): C 170.665 170.665 174.894 -4.229 RESID 116 (I): CA 56.163 56.163 58.825 -2.662 RESID 116 (I): CB 33.970 33.970 35.281 -1.311 RESID 116 (I): H 9.357 9.357 8.855 0.502 RESID 117 (E): N 124.224 124.224 127.637 -3.413 RESID 117 (E): HA 4.668 4.668 4.558 0.110 RESID 117 (E): C 173.180 173.180 175.765 -2.585 RESID 117 (E): CA 51.479 51.479 56.460 -4.981 RESID 117 (E): CB 29.301 29.301 30.469 -1.168 RESID 117 (E): H 7.986 7.986 8.215 -0.229 RESID 118 (I): N 125.305 125.305 124.464 0.841 RESID 118 (I): HA 4.207 4.207 4.628 -0.421 RESID 118 (I): C 171.539 171.539 173.972 -2.433 RESID 118 (I): CA 55.340 55.340 58.125 -2.785 RESID 118 (I): CB 37.096 37.096 41.571 -4.475 RESID 118 (I): H 9.208 9.208 8.300 0.908 RESID 119 (P): HA 4.185 4.185 4.681 -0.496 RESID 119 (P): C 176.546 176.546 177.424 -0.878 RESID 119 (P): CA 59.165 59.165 62.982 -3.817 RESID 119 (P): CB 28.703 28.703 31.747 -3.044 RESID 120 (F): N 124.941 124.941 115.495 9.446 RESID 120 (F): HA 4.835 4.835 4.119 0.716 RESID 120 (F): C 175.393 175.393 176.794 -1.401 RESID 120 (F): CA 58.828 58.828 60.001 -1.173 RESID 120 (F): CB 34.994 34.994 36.303 -1.309 RESID 120 (F): H 8.057 8.057 8.197 -0.140 RESID 121 (S): N 110.582 110.582 115.297 -4.715 RESID 121 (S): HA 4.428 4.428 4.261 0.167 RESID 121 (S): C 173.065 173.065 174.742 -1.677 RESID 121 (S): CA 57.242 57.242 60.346 -3.103 RESID 121 (S): CB 60.389 60.389 63.118 -2.729 RESID 121 (S): H 8.238 8.238 7.893 0.345 RESID 122 (S): N 117.167 117.167 115.385 1.782 RESID 122 (S): HA 4.720 4.720 4.502 0.218 RESID 122 (S): C 172.145 172.145 173.714 -1.569 RESID 122 (S): CA 57.380 57.380 57.946 -0.566 RESID 122 (S): CB 61.330 61.330 63.122 -1.792 RESID 122 (S): H 8.407 8.407 7.780 0.627 RESID 123 (F): N 119.784 119.784 122.126 -2.342 RESID 123 (F): HA 4.438 4.438 4.781 -0.343 RESID 123 (F): C 173.487 173.487 176.516 -3.029 RESID 123 (F): CA 58.515 58.515 60.395 -1.880 RESID 123 (F): CB 38.214 38.214 39.776 -1.562 RESID 123 (F): H 7.663 7.663 7.591 0.072 RESID 124 (R): N 120.152 120.152 121.813 -1.661 RESID 124 (R): HA 5.152 5.152 4.992 0.160 RESID 124 (R): C 172.303 172.303 175.571 -3.268 RESID 124 (R): CA 50.922 50.922 53.954 -3.032 RESID 124 (R): CB 30.461 30.461 34.242 -3.781 RESID 124 (R): H 9.095 9.095 9.396 -0.301 RESID 125 (R): N 126.671 126.671 124.440 2.231 RESID 125 (R): HA 2.688 2.688 3.583 -0.895 RESID 125 (R): C 174.177 174.177 175.870 -1.693 RESID 125 (R): CA 54.626 54.626 55.563 -0.937 RESID 125 (R): CB 27.081 27.081 30.737 -3.656 RESID 125 (R): H 8.485 8.485 8.593 -0.108 RESID 126 (R): N 126.533 126.533 125.240 1.293 RESID 126 (R): HA 3.742 3.742 4.297 -0.555 RESID 126 (R): C 173.837 173.837 175.566 -1.729 RESID 126 (R): CA 55.420 55.420 56.050 -0.630 RESID 126 (R): CB 29.413 29.413 30.658 -1.245 RESID 126 (R): H 7.756 7.756 8.247 -0.491 RESID 127 (L): N 124.291 124.291 122.001 2.290 RESID 127 (L): HA 4.411 4.411 4.293 0.118 RESID 127 (L): C 175.632 175.632 177.839 -2.207 RESID 127 (L): CA 52.824 52.824 56.823 -3.999 RESID 127 (L): CB 40.994 40.994 41.287 -0.293 RESID 127 (L): H 8.746 8.746 8.433 0.313 RESID 128 (D): N 116.139 116.139 116.678 -0.539 RESID 128 (D): HA 4.346 4.346 4.608 -0.262 RESID 128 (D): C 172.299 172.299 176.004 -3.705 RESID 128 (D): CA 52.295 52.295 54.544 -2.249 RESID 128 (D): CB 36.198 36.198 41.261 -5.063 RESID 128 (D): H 8.923 8.923 7.926 0.997 RESID 129 (Y): N 119.358 119.358 121.754 -2.396 RESID 129 (Y): HA 4.158 4.158 4.411 -0.253 RESID 129 (Y): C 169.718 169.718 174.035 -4.317 RESID 129 (Y): CA 56.097 56.097 58.236 -2.139 RESID 129 (Y): CB 38.202 38.202 38.318 -0.116 RESID 129 (Y): H 6.808 6.808 7.941 -1.133 RESID 130 (Q): N 121.192 121.192 126.374 -5.182 RESID 130 (Q): HA 3.665 3.665 4.371 -0.706 RESID 130 (Q): C 170.005 170.005 173.386 -3.381 RESID 130 (Q): CA 49.525 49.525 52.609 -3.084 RESID 130 (Q): CB 29.471 29.471 29.720 -0.249 RESID 130 (Q): H 6.138 6.138 8.194 -2.056 RESID 132 (P): HA 4.202 4.202 4.340 -0.138 RESID 132 (P): C 175.618 175.618 177.547 -1.929 RESID 132 (P): CA 61.875 61.875 63.970 -2.095 RESID 132 (P): CB 28.813 28.813 31.923 -3.110 RESID 133 (G): N 104.622 104.622 108.113 -3.491 RESID 133 (G): C 170.992 170.992 174.058 -3.066 RESID 133 (G): CA 42.218 42.218 44.481 -2.264 RESID 133 (G): H 8.204 8.204 8.773 -0.569 RESID 134 (Q): N 116.451 116.451 120.036 -3.585 RESID 134 (Q): HA 4.167 4.167 4.187 -0.020 RESID 134 (Q): C 172.738 172.738 175.266 -2.528 RESID 134 (Q): CA 53.658 53.658 56.047 -2.389 RESID 134 (Q): CB 24.577 24.577 28.611 -4.034 RESID 134 (Q): H 7.066 7.066 7.366 -0.300 RESID 135 (D): N 118.307 118.307 121.105 -2.798 RESID 135 (D): HA 4.153 4.153 4.568 -0.415 RESID 135 (D): C 174.168 174.168 176.594 -2.426 RESID 135 (D): CA 51.528 51.528 53.915 -2.387 RESID 135 (D): CB 36.519 36.519 41.672 -5.153 RESID 135 (D): H 8.722 8.722 9.022 -0.300 RESID 136 (M): N 114.437 114.437 118.517 -4.080 RESID 136 (M): HA 3.852 3.852 4.190 -0.338 RESID 136 (M): C 174.110 174.110 176.539 -2.429 RESID 136 (M): CA 54.294 54.294 55.426 -1.132 RESID 136 (M): CB 29.105 29.105 31.469 -2.364 RESID 136 (M): H 7.380 7.380 8.252 -0.872 RESID 137 (S): N 118.197 118.197 115.617 2.580 RESID 137 (S): HA 4.183 4.183 4.439 -0.256 RESID 137 (S): C 174.679 174.679 176.241 -1.562 RESID 137 (S): CA 57.691 57.691 59.601 -1.910 RESID 137 (S): CB 62.156 62.156 63.725 -1.569 RESID 137 (S): H 9.002 9.002 8.852 0.150 RESID 138 (G): N 114.627 114.627 109.880 4.747 RESID 138 (G): C 170.740 170.740 174.167 -3.427 RESID 138 (G): CA 44.014 44.014 45.429 -1.415 RESID 138 (G): H 10.464 10.464 8.959 1.505 RESID 139 (T): N 112.487 112.487 112.723 -0.236 RESID 139 (T): HA 4.316 4.316 4.518 -0.202 RESID 139 (T): C 167.706 167.706 173.353 -5.647 RESID 139 (T): CA 56.872 56.872 59.682 -2.810 RESID 139 (T): CB 68.681 68.681 71.984 -3.303 RESID 139 (T): H 8.316 8.316 7.708 0.608 RESID 140 (L): N 129.766 129.766 122.971 6.795 RESID 140 (L): HA 3.541 3.541 3.988 -0.447 RESID 140 (L): C 171.936 171.936 175.574 -3.638 RESID 140 (L): CA 50.995 50.995 53.962 -2.967 RESID 140 (L): CB 35.512 35.512 41.839 -6.327 RESID 140 (L): H 7.781 7.781 7.712 0.069 RESID 141 (D): N 132.063 132.063 128.670 3.393 RESID 141 (D): HA 4.484 4.484 4.667 -0.183 RESID 141 (D): C 171.901 171.901 175.842 -3.941 RESID 141 (D): CA 51.431 51.431 53.065 -1.634 RESID 141 (D): CB 38.219 38.219 41.362 -3.143 RESID 141 (D): H 8.954 8.954 8.779 0.175 RESID 142 (L): N 122.475 122.475 123.178 -0.703 RESID 142 (L): HA 3.540 3.540 3.860 -0.320 RESID 142 (L): C 172.708 172.708 176.817 -4.109 RESID 142 (L): CA 53.629 53.629 54.483 -0.854 RESID 142 (L): CB 39.628 39.628 40.627 -0.999 RESID 142 (L): H 7.702 7.702 8.272 -0.570 RESID 143 (D): N 112.399 112.399 118.214 -5.815 RESID 143 (D): HA 4.718 4.718 4.542 0.176 RESID 143 (D): C 173.424 173.424 175.464 -2.040 RESID 143 (D): CA 50.882 50.882 54.496 -3.614 RESID 143 (D): CB 37.017 37.017 41.297 -4.280 RESID 143 (D): H 8.253 8.253 8.133 0.120 RESID 144 (N): N 120.693 120.693 116.919 3.774 RESID 144 (N): HA 4.881 4.881 4.820 0.061 RESID 144 (N): C 171.019 171.019 173.474 -2.455 RESID 144 (N): CA 49.153 49.153 52.657 -3.503 RESID 144 (N): CB 37.920 37.920 39.750 -1.830 RESID 144 (N): H 7.681 7.681 7.729 -0.048 RESID 145 (I): N 122.946 122.946 121.813 1.133 RESID 145 (I): HA 3.597 3.597 4.594 -0.997 RESID 145 (I): C 172.200 172.200 175.104 -2.904 RESID 145 (I): CA 57.637 57.637 59.127 -1.490 RESID 145 (I): CB 32.982 32.982 38.207 -5.225 RESID 145 (I): H 8.703 8.703 8.546 0.157 RESID 146 (D): N 125.274 125.274 126.412 -1.138 RESID 146 (D): HA 4.431 4.431 4.680 -0.249 RESID 146 (D): C 172.775 172.775 175.861 -3.086 RESID 146 (D): CA 53.026 53.026 55.662 -2.636 RESID 146 (D): CB 43.625 43.625 43.760 -0.135 RESID 146 (D): H 9.194 9.194 9.093 0.101 RESID 147 (S): N 108.415 108.415 113.088 -4.673 RESID 147 (S): HA 4.851 4.851 5.264 -0.413 RESID 147 (S): C 169.692 169.692 172.585 -2.893 RESID 147 (S): CA 54.325 54.325 57.909 -3.584 RESID 147 (S): CB 62.346 62.346 67.411 -5.065 RESID 147 (S): H 7.765 7.765 7.586 0.179 RESID 148 (I): N 109.704 109.704 116.085 -6.381 RESID 148 (I): HA 5.463 5.463 5.391 0.072 RESID 148 (I): C 171.705 171.705 173.959 -2.254 RESID 148 (I): CA 56.312 56.312 59.514 -3.203 RESID 148 (I): CB 38.556 38.556 41.825 -3.269 RESID 148 (I): H 7.831 7.831 9.037 -1.206 RESID 149 (H): N 118.204 118.204 121.325 -3.121 RESID 149 (H): HA 6.324 6.324 5.577 0.747 RESID 149 (H): C 174.039 174.039 174.536 -0.497 RESID 149 (H): CA 51.670 51.670 54.101 -2.431 RESID 149 (H): CB 33.792 33.792 34.019 -0.227 RESID 149 (H): H 9.155 9.155 9.083 0.072 RESID 150 (F): N 116.683 116.683 122.715 -6.032 RESID 150 (F): HA 5.295 5.295 4.867 0.428 RESID 150 (F): C 172.559 172.559 175.133 -2.574 RESID 150 (F): CA 56.294 56.294 58.101 -1.807 RESID 150 (F): CB 39.053 39.053 40.464 -1.411 RESID 150 (F): H 8.623 8.623 9.130 -0.507 RESID 151 (M): N 119.683 119.683 119.173 0.510 RESID 151 (M): HA 4.459 4.459 5.546 -1.087 RESID 151 (M): C 170.023 170.023 174.272 -4.249 RESID 151 (M): CA 51.942 51.942 54.403 -2.461 RESID 151 (M): CB 34.707 34.707 37.156 -2.449 RESID 151 (M): H 9.610 9.610 9.342 0.268 RESID 152 (Y): N 116.891 116.891 117.618 -0.727 RESID 152 (Y): HA 3.877 3.877 3.426 0.451 RESID 152 (Y): C 171.384 171.384 173.923 -2.539 RESID 152 (Y): CA 55.106 55.106 57.069 -1.963 RESID 152 (Y): CB 36.669 36.669 37.399 -0.730 RESID 152 (Y): H 6.114 6.114 8.267 -2.153 RESID 153 (A): N 121.133 121.133 124.223 -3.090 RESID 153 (A): HA 3.950 3.950 3.986 -0.036 RESID 153 (A): C 173.685 173.685 175.771 -2.086 RESID 153 (A): CA 48.918 48.918 51.998 -3.080 RESID 153 (A): CB 19.782 19.782 20.033 -0.251 RESID 153 (A): H 9.909 9.909 8.556 1.353 RESID 154 (N): N 114.548 114.548 114.591 -0.043 RESID 154 (N): HA 4.997 4.997 4.774 0.223 RESID 154 (N): C 173.122 173.122 174.926 -1.804 RESID 154 (N): CA 49.762 49.762 52.604 -2.842 RESID 154 (N): CB 36.515 36.515 40.304 -3.789 RESID 154 (N): H 7.961 7.961 7.708 0.253 RESID 155 (N): N 116.529 116.529 119.356 -2.827 RESID 155 (N): HA 4.729 4.729 4.887 -0.158 RESID 155 (N): C 172.429 172.429 174.671 -2.242 RESID 155 (N): CA 50.297 50.297 53.342 -3.045 RESID 155 (N): CB 35.044 35.044 37.914 -2.870 RESID 155 (N): H 8.504 8.504 8.668 -0.164 RESID 156 (K): N 119.037 119.037 119.631 -0.594 RESID 156 (K): HA 4.542 4.542 4.820 -0.278 RESID 156 (K): C 173.806 173.806 175.321 -1.515 RESID 156 (K): CA 53.672 53.672 54.263 -0.591 RESID 156 (K): CB 30.240 30.240 35.947 -5.707 RESID 156 (K): H 8.163 8.163 8.009 0.154 RESID 157 (S): N 115.687 115.687 114.759 0.928 RESID 157 (S): HA 4.846 4.846 4.599 0.247 RESID 157 (S): C 169.662 169.662 174.401 -4.739 RESID 157 (S): CA 55.522 55.522 58.113 -2.591 RESID 157 (S): CB 62.860 62.860 63.934 -1.074 RESID 157 (S): H 8.170 8.170 8.506 -0.336 RESID 158 (G): N 108.011 108.011 108.909 -0.898 RESID 158 (G): C 168.077 168.077 171.583 -3.506 RESID 158 (G): CA 43.379 43.379 45.455 -2.076 RESID 158 (G): H 6.737 6.737 8.620 -1.883 RESID 159 (K): N 116.527 116.527 121.011 -4.484 RESID 159 (K): HA 5.322 5.322 5.496 -0.174 RESID 159 (K): C 172.738 172.738 175.433 -2.695 RESID 159 (K): CA 52.823 52.823 54.641 -1.818 RESID 159 (K): CB 34.410 34.410 36.270 -1.860 RESID 159 (K): H 7.692 7.692 8.564 -0.872 RESID 160 (F): N 121.737 121.737 119.590 2.147 RESID 160 (F): HA 5.307 5.307 5.292 0.015 RESID 160 (F): C 167.848 167.848 172.497 -4.649 RESID 160 (F): CA 53.005 53.005 56.008 -3.003 RESID 160 (F): CB 38.936 38.936 42.570 -3.634 RESID 160 (F): H 8.645 8.645 8.484 0.161 RESID 161 (V): N 119.613 119.613 114.037 5.576 RESID 161 (V): HA 5.163 5.163 5.206 -0.043 RESID 161 (V): C 170.425 170.425 174.307 -3.882 RESID 161 (V): CA 56.417 56.417 59.211 -2.794 RESID 161 (V): CB 31.741 31.741 34.709 -2.968 RESID 161 (V): H 9.139 9.139 8.885 0.254 RESID 162 (V): N 121.100 121.100 121.532 -0.432 RESID 162 (V): HA 5.772 5.772 5.603 0.170 RESID 162 (V): C 170.672 170.672 173.883 -3.211 RESID 162 (V): CA 55.473 55.473 59.566 -4.093 RESID 162 (V): CB 33.586 33.586 36.054 -2.468 RESID 162 (V): H 8.260 8.260 8.834 -0.574 RESID 163 (D): N 119.011 119.011 124.754 -5.743 RESID 163 (D): HA 5.400 5.400 5.432 -0.032 RESID 163 (D): C 172.263 172.263 175.057 -2.794 RESID 163 (D): CA 49.125 49.125 53.009 -3.884 RESID 163 (D): CB 42.234 42.234 44.959 -2.725 RESID 163 (D): H 9.062 9.062 9.476 -0.414 RESID 164 (N): N 117.226 117.226 116.174 1.052 RESID 164 (N): HA 4.477 4.477 4.415 0.062 RESID 164 (N): C 170.700 170.700 174.627 -3.927 RESID 164 (N): CA 52.415 52.415 54.864 -2.449 RESID 164 (N): CB 35.103 35.103 36.787 -1.684 RESID 164 (N): H 9.715 9.715 9.096 0.619 RESID 165 (I): N 118.386 118.386 120.279 -1.893 RESID 165 (I): HA 5.254 5.254 4.399 0.855 RESID 165 (I): C 173.072 173.072 175.308 -2.236 RESID 165 (I): CA 58.897 58.897 61.905 -3.008 RESID 165 (I): CB 34.943 34.943 36.648 -1.704 RESID 165 (I): H 8.526 8.526 7.938 0.588 RESID 166 (K): N 127.554 127.554 126.475 1.079 RESID 166 (K): HA 4.978 4.978 5.251 -0.273 RESID 166 (K): C 170.066 170.066 174.577 -4.511 RESID 166 (K): CA 52.194 52.194 53.802 -1.608 RESID 166 (K): CB 34.833 34.833 36.315 -1.482 RESID 166 (K): H 9.791 9.791 9.134 0.657 RESID 167 (L): N 120.406 120.406 124.697 -4.291 RESID 167 (L): HA 4.620 4.620 5.144 -0.524 RESID 167 (L): C 173.552 173.552 174.951 -1.399 RESID 167 (L): CA 50.392 50.392 53.560 -3.168 RESID 167 (L): CB 40.368 40.368 44.835 -4.467 RESID 167 (L): H 8.376 8.376 8.785 -0.409 RESID 168 (I): N 116.200 116.200 120.273 -4.073 RESID 168 (I): HA 4.806 4.806 5.106 -0.300 RESID 168 (I): C 173.581 173.581 174.685 -1.104 RESID 168 (I): CA 57.129 57.129 58.425 -1.296 RESID 168 (I): CB 38.594 38.594 41.555 -2.961 RESID 168 (I): H 8.332 8.332 8.746 -0.414 RESID 169 (G): N 113.856 113.856 109.516 4.340 RESID 169 (G): C 169.165 169.165 174.415 -5.250 RESID 169 (G): CA 42.752 42.752 43.984 -1.232 RESID 169 (G): H 8.731 8.731 8.059 0.672 RESID 170 (A): N 123.523 123.523 121.053 2.470 RESID 170 (A): HA 4.104 4.104 4.293 -0.189 RESID 170 (A): C 175.017 175.017 177.364 -2.347 RESID 170 (A): CA 49.114 49.114 53.381 -4.267 RESID 170 (A): CB 16.804 16.804 17.883 -1.079 RESID 170 (A): H 8.240 8.240 8.382 -0.142 RESID 171 (L): N 122.226 122.226 119.614 2.612 RESID 171 (L): HA 4.182 4.182 4.572 -0.390 RESID 171 (L): C 174.354 174.354 176.155 -1.801 RESID 171 (L): CA 52.417 52.417 54.085 -1.668 RESID 171 (L): CB 39.826 39.826 42.838 -3.012 RESID 171 (L): H 8.044 8.044 7.181 0.863 N HA C CA CB H RESID 5 (V): 0.821 -0.154 -2.982 -1.533 -2.432 -0.262 RESID 6 (G): 3.663 ----- -2.784 -2.266 ----- -0.128 RESID 7 (E): -2.350 0.355 -1.601 -3.573 -1.596 0.067 RESID 8 (K): -4.768 -0.511 -3.372 -2.538 -2.841 -0.646 RESID 9 (M): 3.614 -0.132 -3.918 -2.939 -3.245 0.086 RESID 10 (L): 5.681 0.236 -1.934 -3.374 -2.783 0.570 RESID 11 (D): -0.439 -0.213 -3.246 -0.791 -4.054 0.154 RESID 12 (D): 3.642 -0.151 -1.208 -2.611 -4.268 -0.584 RESID 13 (F): 2.420 -0.107 -3.409 -1.422 -4.514 1.687 RESID 14 (E): -5.760 0.429 -2.017 -4.873 -5.230 -0.339 RESID 15 (G): 2.600 ----- -1.940 -3.122 ----- 0.607 RESID 16 (V): 1.157 -0.115 -3.155 -3.222 -2.872 -0.018 RESID 17 (L): -1.031 0.114 -2.302 -3.392 -3.964 -0.013 RESID 18 (N): 6.528 0.142 -1.986 -1.586 -2.287 1.102 RESID 19 (W): -0.259 -0.418 -1.652 -1.282 -4.810 -1.064 RESID 20 (G): 3.317 ----- -2.179 -3.461 ----- 0.469 RESID 21 (S): -5.231 0.316 -3.605 -1.599 -2.195 0.307 RESID 22 (Y): -2.091 0.095 -3.188 -2.745 -3.328 0.048 RESID 23 (S): -6.845 -0.775 -3.158 -1.790 -5.157 -0.336 RESID 24 (G): -4.062 ----- -3.415 -2.623 ----- -0.444 RESID 25 (E): -1.893 0.017 -3.534 -3.730 -3.452 -0.122 RESID 26 (G): 4.414 ----- -1.952 -2.059 ----- 0.057 RESID 27 (A): 0.399 0.032 -2.925 -3.074 -2.630 -0.455 RESID 28 (K): -0.831 -0.004 -3.655 -2.862 -2.431 0.069 RESID 29 (V): -2.533 0.907 -4.693 -2.517 -3.292 -0.156 RESID 30 (S): 1.786 0.269 -2.898 -2.592 -0.939 1.026 RESID 31 (T): -5.921 0.613 -2.719 -4.459 0.259 0.008 RESID 32 (K): -5.612 -0.068 -3.621 -1.447 -0.341 -0.006 RESID 33 (I): 0.752 0.132 -2.983 -3.549 -4.153 0.139 RESID 34 (V): -1.888 -0.035 -2.061 -3.184 -0.628 -0.367 RESID 35 (S): -0.087 -0.481 -3.262 -0.298 -3.400 -0.189 RESID 36 (G): 0.873 ----- -2.705 -4.055 ----- 0.734 RESID 37 (K): 11.361 -0.682 -1.881 -2.672 -3.152 0.477 RESID 38 (T): -0.945 -0.336 -2.883 -3.293 -2.405 -0.500 RESID 39 (G): ----- ----- -2.037 -2.890 ----- ----- RESID 40 (N): 6.366 0.045 -1.944 -3.216 -2.682 2.569 RESID 41 (G): 3.939 ----- -5.542 -2.598 ----- 0.720 RESID 42 (M): -0.117 -0.285 -2.539 -2.575 -2.893 -0.742 RESID 43 (E): 2.995 -0.471 -2.002 -2.244 -3.570 0.464 RESID 44 (V): 7.308 -0.364 -3.247 -1.333 -5.268 0.578 RESID 45 (S): -0.077 0.249 -2.760 -4.461 -2.087 0.591 RESID 46 (Y): -2.731 0.442 -4.132 -4.502 -2.527 -0.506 RESID 47 (T): -1.706 -0.045 -2.283 -3.370 -2.592 -0.126 RESID 48 (G): 0.060 ----- -2.481 -2.125 ----- -0.963 RESID 49 (T): -5.632 0.113 -3.317 -2.915 -1.993 0.199 RESID 50 (T): 3.776 -0.203 -2.203 -0.387 -2.453 -0.014 RESID 51 (D): 0.237 -0.032 -3.444 -1.863 -3.795 0.143 RESID 52 (G): -0.740 ----- -3.049 -2.763 ----- -0.190 RESID 53 (Y): -5.230 -0.052 -4.352 -3.068 -1.698 -0.504 RESID 54 (W): -4.628 -0.604 -3.747 -3.689 -3.478 -1.646 RESID 55 (G): 1.266 ----- -3.824 -2.705 ----- -0.462 RESID 56 (T): -0.814 0.606 -2.779 -4.429 -3.115 0.582 RESID 57 (V): -2.999 0.344 -5.260 -5.720 -1.943 -0.153 RESID 58 (Y): 2.192 -0.179 -2.092 -4.761 -6.336 -0.610 RESID 59 (S): 0.765 -0.740 -2.775 -2.307 -4.764 -0.282 RESID 60 (L): -1.542 -1.029 -1.958 -2.854 -2.729 -0.324 RESID 61 (P): ----- 0.073 -3.266 -3.500 -2.882 ----- RESID 62 (D): -0.930 -0.085 -3.615 -2.511 0.016 -1.479 RESID 63 (G): 3.419 ----- -2.133 -2.339 ----- -0.343 RESID 64 (D): -6.032 0.064 -1.195 -2.293 -5.242 -0.218 RESID 65 (W): 5.870 0.315 -2.632 -3.517 -3.309 0.888 RESID 66 (S): -3.056 -0.170 ----- -0.596 -3.313 0.488 RESID 67 (K): ----- ----- -2.370 ----- ----- ----- RESID 68 (W): -0.116 0.006 -3.270 -2.482 3.642 0.309 RESID 69 (L): ----- ----- -0.475 -0.530 -0.617 ----- RESID 70 (K): -1.735 -0.634 -4.463 -4.992 -2.393 -0.136 RESID 71 (I): -1.598 -0.037 -5.113 -3.583 -2.165 -0.770 RESID 72 (S): 1.384 0.273 -2.873 -4.259 -1.484 0.328 RESID 73 (F): -3.587 -0.650 -3.200 -1.770 -3.401 -0.381 RESID 74 (D): -0.844 0.192 -1.735 -3.507 -3.349 -0.217 RESID 75 (I): -1.843 0.703 -2.032 -2.220 -1.390 0.418 RESID 76 (K): -2.114 -0.150 -2.374 -1.401 -3.821 -0.455 RESID 77 (S): -1.718 -0.300 -2.984 -3.078 -2.180 0.296 RESID 78 (V): -3.771 -0.047 -2.905 -2.973 -1.464 -0.618 RESID 79 (D): -0.604 -0.043 -3.267 -2.643 -1.984 0.371 RESID 80 (G): -0.400 ----- -3.008 -2.820 ----- 0.459 RESID 81 (S): -1.119 -0.109 -2.316 -3.329 -2.515 -0.214 RESID 82 (A): 6.215 0.125 -3.274 -2.261 -2.763 0.260 RESID 83 (N): 1.855 0.272 -4.679 -2.167 -1.099 0.138 RESID 84 (E): 5.075 -0.071 -5.104 -2.491 -1.725 -0.504 RESID 85 (I): -2.145 -0.232 -2.274 -1.348 -1.784 -0.046 RESID 86 (R): -3.373 -0.134 -3.956 -1.584 -2.099 0.250 RESID 87 (F): 2.048 -0.423 -4.598 -2.601 -2.574 -0.273 RESID 88 (M): 8.354 -0.162 -3.700 -3.728 -0.368 -0.355 RESID 89 (I): 1.239 -0.749 -3.261 -1.853 -3.248 -0.162 RESID 90 (A): -0.967 ----- -0.989 -3.200 -2.783 -0.591 RESID 91 (E): -4.093 -0.034 -3.237 -3.444 -1.856 -0.369 RESID 92 (K): -4.036 -0.167 -1.981 -2.084 -2.979 -0.489 RESID 93 (S): -1.174 -0.563 -1.399 -4.875 -2.337 -0.647 RESID 94 (I): -0.729 0.031 -2.383 -1.906 -2.387 0.378 RESID 95 (N): -2.477 0.112 -2.459 -4.062 -1.933 0.068 RESID 96 (G): -0.453 ----- -3.256 -2.738 ----- -0.420 RESID 97 (V): -0.705 -0.346 -2.588 -2.386 -3.088 -0.132 RESID 98 (G): -2.144 ----- -3.336 -2.414 ----- 0.020 RESID 99 (D): -2.565 -0.383 -3.534 -3.424 -4.232 0.246 RESID 100 (G): 2.314 ----- -6.021 -4.258 ----- -0.108 RESID 101 (E): 1.084 -0.371 -2.383 -1.139 0.441 -0.542 RESID 102 (H): 6.739 -0.358 -0.394 -1.589 0.356 1.068 RESID 103 (W): 4.880 -0.709 -1.912 -2.032 -4.179 -0.055 RESID 104 (V): -1.943 0.289 -0.275 -2.259 -0.749 0.448 RESID 105 (Y): 0.116 -0.314 -1.447 -1.030 -1.005 0.243 RESID 106 (S): 2.651 -0.442 -2.705 -0.101 -3.966 -0.343 RESID 107 (I): 1.140 0.060 -2.066 -2.183 -1.686 -0.141 RESID 108 (T): 6.854 -0.338 -2.927 -2.253 -2.465 0.551 RESID 109 (P): ----- -0.341 -4.240 -2.731 -3.337 ----- RESID 110 (D): 6.964 -0.114 -2.803 -3.595 -5.014 0.601 RESID 111 (S): -1.853 -0.089 -2.173 -1.512 -2.499 -0.458 RESID 112 (S): 2.088 0.102 -3.120 -3.196 -3.059 0.517 RESID 113 (W): -2.455 -0.362 -2.512 -1.484 -2.892 -0.380 RESID 114 (K): -1.293 -0.121 -3.196 -1.660 -1.399 -0.421 RESID 115 (T): 0.444 0.194 -2.813 -3.127 -2.259 -0.038 RESID 116 (I): 2.779 -0.050 -4.229 -2.662 -1.311 0.502 RESID 117 (E): -3.413 0.110 -2.585 -4.981 -1.168 -0.229 RESID 118 (I): 0.841 -0.421 -2.433 -2.785 -4.475 0.908 RESID 119 (P): ----- -0.496 -0.878 -3.817 -3.044 ----- RESID 120 (F): 9.446 0.716 -1.401 -1.173 -1.309 -0.140 RESID 121 (S): -4.715 0.167 -1.677 -3.103 -2.729 0.345 RESID 122 (S): 1.782 0.218 -1.569 -0.566 -1.792 0.627 RESID 123 (F): -2.342 -0.343 -3.029 -1.880 -1.562 0.072 RESID 124 (R): -1.661 0.160 -3.268 -3.032 -3.781 -0.301 RESID 125 (R): 2.231 -0.895 -1.693 -0.937 -3.656 -0.108 RESID 126 (R): 1.293 -0.555 -1.729 -0.630 -1.245 -0.491 RESID 127 (L): 2.290 0.118 -2.207 -3.999 -0.293 0.313 RESID 128 (D): -0.539 -0.262 -3.705 -2.249 -5.063 0.997 RESID 129 (Y): -2.396 -0.253 -4.317 -2.139 -0.116 -1.133 RESID 130 (Q): -5.182 -0.706 -3.381 -3.084 -0.249 -2.056 RESID 132 (P): ----- -0.138 -1.929 -2.095 -3.110 ----- RESID 133 (G): -3.491 ----- -3.066 -2.264 ----- -0.569 RESID 134 (Q): -3.585 -0.020 -2.528 -2.389 -4.034 -0.300 RESID 135 (D): -2.798 -0.415 -2.426 -2.387 -5.153 -0.300 RESID 136 (M): -4.080 -0.338 -2.429 -1.132 -2.364 -0.872 RESID 137 (S): 2.580 -0.256 -1.562 -1.910 -1.569 0.150 RESID 138 (G): 4.747 ----- -3.427 -1.415 ----- 1.505 RESID 139 (T): -0.236 -0.202 -5.647 -2.810 -3.303 0.608 RESID 140 (L): 6.795 -0.447 -3.638 -2.967 -6.327 0.069 RESID 141 (D): 3.393 -0.183 -3.941 -1.634 -3.143 0.175 RESID 142 (L): -0.703 -0.320 -4.109 -0.854 -0.999 -0.570 RESID 143 (D): -5.815 0.176 -2.040 -3.614 -4.280 0.120 RESID 144 (N): 3.774 0.061 -2.455 -3.503 -1.830 -0.048 RESID 145 (I): 1.133 -0.997 -2.904 -1.490 -5.225 0.157 RESID 146 (D): -1.138 -0.249 -3.086 -2.636 -0.135 0.101 RESID 147 (S): -4.673 -0.413 -2.893 -3.584 -5.065 0.179 RESID 148 (I): -6.381 0.072 -2.254 -3.203 -3.269 -1.206 RESID 149 (H): -3.121 0.747 -0.497 -2.431 -0.227 0.072 RESID 150 (F): -6.032 0.428 -2.574 -1.807 -1.411 -0.507 RESID 151 (M): 0.510 -1.087 -4.249 -2.461 -2.449 0.268 RESID 152 (Y): -0.727 0.451 -2.539 -1.963 -0.730 -2.153 RESID 153 (A): -3.090 -0.036 -2.086 -3.080 -0.251 1.353 RESID 154 (N): -0.043 0.223 -1.804 -2.842 -3.789 0.253 RESID 155 (N): -2.827 -0.158 -2.242 -3.045 -2.870 -0.164 RESID 156 (K): -0.594 -0.278 -1.515 -0.591 -5.707 0.154 RESID 157 (S): 0.928 0.247 -4.739 -2.591 -1.074 -0.336 RESID 158 (G): -0.898 ----- -3.506 -2.076 ----- -1.883 RESID 159 (K): -4.484 -0.174 -2.695 -1.818 -1.860 -0.872 RESID 160 (F): 2.147 0.015 -4.649 -3.003 -3.634 0.161 RESID 161 (V): 5.576 -0.043 -3.882 -2.794 -2.968 0.254 RESID 162 (V): -0.432 0.170 -3.211 -4.093 -2.468 -0.574 RESID 163 (D): -5.743 -0.032 -2.794 -3.884 -2.725 -0.414 RESID 164 (N): 1.052 0.062 -3.927 -2.449 -1.684 0.619 RESID 165 (I): -1.893 0.855 -2.236 -3.008 -1.704 0.588 RESID 166 (K): 1.079 -0.273 -4.511 -1.608 -1.482 0.657 RESID 167 (L): -4.291 -0.524 -1.399 -3.168 -4.467 -0.409 RESID 168 (I): -4.073 -0.300 -1.104 -1.296 -2.961 -0.414 RESID 169 (G): 4.340 ----- -5.250 -1.232 ----- 0.672 RESID 170 (A): 2.470 -0.189 -2.347 -4.267 -1.079 -0.142 RESID 171 (L): 2.612 -0.390 -1.801 -1.668 -3.012 0.863 DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 160 Average Difference: 0.148 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 184 Average Difference: 0.115 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 3.033 ppm Count: 166 Average Difference: 2.843 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 2.812 ppm Count: 166 Average Difference: 2.605 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 2.986 ppm Count: 146 Average Difference: 2.568 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 160 Average Difference: 0.026 +/- 0.639 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 124.004 -5.093 RESID 2 (A): HA 4.038 4.038 4.790 -0.752 RESID 2 (A): C 173.886 173.886 176.320 -2.434 RESID 2 (A): CA 48.021 48.021 51.621 -3.600 RESID 2 (A): CB 19.688 19.688 20.361 -0.673 RESID 2 (A): H 9.493 9.493 8.147 1.346 RESID 5 (V): N 119.415 119.415 120.334 -0.919 RESID 5 (V): HA 4.069 4.069 4.368 -0.299 RESID 5 (V): C 173.798 173.798 175.548 -1.750 RESID 5 (V): CA 59.682 59.682 62.815 -3.133 RESID 5 (V): CB 29.997 29.997 34.167 -4.170 RESID 5 (V): H 7.656 7.656 8.392 -0.736 RESID 6 (G): N 112.487 112.487 114.806 -2.319 RESID 6 (G): C 170.516 170.516 172.490 -1.974 RESID 6 (G): CA 43.067 43.067 45.891 -2.824 RESID 6 (G): H 8.680 8.680 8.345 0.335 RESID 7 (E): N 117.326 117.326 119.702 -2.376 RESID 7 (E): HA 5.244 5.244 5.272 -0.028 RESID 7 (E): C 172.529 172.529 174.693 -2.164 RESID 7 (E): CA 52.023 52.023 55.373 -3.350 RESID 7 (E): CB 31.125 31.125 33.489 -2.364 RESID 7 (E): H 7.947 7.947 8.021 -0.074 RESID 8 (K): N 122.590 122.590 123.439 -0.849 RESID 8 (K): HA 4.168 4.168 4.691 -0.523 RESID 8 (K): C 171.730 171.730 174.896 -3.166 RESID 8 (K): CA 52.385 52.385 54.883 -2.498 RESID 8 (K): CB 32.800 32.800 35.452 -2.652 RESID 8 (K): H 8.231 8.231 8.984 -0.753 RESID 9 (M): N 128.561 128.561 126.837 1.724 RESID 9 (M): HA 4.307 4.307 4.332 -0.025 RESID 9 (M): C 172.803 172.803 175.496 -2.693 RESID 9 (M): CA 52.889 52.889 57.040 -4.151 RESID 9 (M): CB 27.937 27.937 33.041 -5.104 RESID 9 (M): H 8.911 8.911 8.900 0.011 RESID 10 (L): N 129.819 129.819 126.231 3.588 RESID 10 (L): HA 4.529 4.529 4.554 -0.025 RESID 10 (L): C 174.825 174.825 176.527 -1.702 RESID 10 (L): CA 53.397 53.397 55.719 -2.322 RESID 10 (L): CB 40.054 40.054 43.308 -3.254 RESID 10 (L): H 9.648 9.648 8.864 0.784 RESID 11 (D): N 115.392 115.392 114.726 0.666 RESID 11 (D): HA 4.544 4.544 4.772 -0.228 RESID 11 (D): C 170.600 170.600 173.677 -3.077 RESID 11 (D): CA 53.030 53.030 54.015 -0.985 RESID 11 (D): CB 39.845 39.845 44.248 -4.403 RESID 11 (D): H 7.998 7.998 7.615 0.383 RESID 12 (D): N 124.013 124.013 120.030 3.983 RESID 12 (D): HA 4.660 4.660 4.699 -0.039 RESID 12 (D): C 174.882 174.882 175.417 -0.535 RESID 12 (D): CA 50.115 50.115 53.128 -3.013 RESID 12 (D): CB 37.821 37.821 42.208 -4.387 RESID 12 (D): H 7.883 7.883 8.347 -0.464 RESID 13 (F): N 117.201 117.201 115.984 1.217 RESID 13 (F): HA 4.053 4.053 4.163 -0.110 RESID 13 (F): C 171.859 171.859 175.798 -3.939 RESID 13 (F): CA 58.666 58.666 58.744 -0.078 RESID 13 (F): CB 31.854 31.854 36.617 -4.763 RESID 13 (F): H 9.163 9.163 7.651 1.512 RESID 14 (E): N 112.860 112.860 118.268 -5.408 RESID 14 (E): HA 4.851 4.851 4.256 0.595 RESID 14 (E): C 175.090 175.090 177.670 -2.580 RESID 14 (E): CA 51.695 51.695 57.379 -5.684 RESID 14 (E): CB 24.660 24.660 29.637 -4.977 RESID 14 (E): H 7.999 7.999 8.482 -0.483 RESID 15 (G): N 110.114 110.114 105.256 4.858 RESID 15 (G): C 171.456 171.456 174.141 -2.685 RESID 15 (G): CA 41.552 41.552 45.450 -3.898 RESID 15 (G): H 7.933 7.933 8.446 -0.513 RESID 16 (V): N 121.850 121.850 118.647 3.203 RESID 16 (V): HA 4.038 4.038 4.270 -0.232 RESID 16 (V): C 172.975 172.975 175.287 -2.312 RESID 16 (V): CA 59.093 59.093 61.773 -2.680 RESID 16 (V): CB 29.945 29.945 32.186 -2.241 RESID 16 (V): H 8.122 8.122 8.035 0.087 RESID 17 (L): N 124.314 124.314 123.008 1.306 RESID 17 (L): HA 4.663 4.663 4.686 -0.023 RESID 17 (L): C 174.567 174.567 176.838 -2.271 RESID 17 (L): CA 52.524 52.524 55.703 -3.179 RESID 17 (L): CB 38.660 38.660 42.512 -3.852 RESID 17 (L): H 8.406 8.406 7.871 0.535 RESID 18 (N): N 127.412 127.412 125.164 2.248 RESID 18 (N): HA 4.871 4.871 5.059 -0.188 RESID 18 (N): C 171.344 171.344 173.722 -2.378 RESID 18 (N): CA 50.842 50.842 52.478 -1.636 RESID 18 (N): CB 36.763 36.763 39.019 -2.256 RESID 18 (N): H 9.816 9.816 8.765 1.051 RESID 19 (W): N 119.781 119.781 120.706 -0.925 RESID 19 (W): HA 4.839 4.839 5.366 -0.527 RESID 19 (W): C 174.849 174.849 176.256 -1.407 RESID 19 (W): CA 55.103 55.103 56.616 -1.513 RESID 19 (W): CB 27.089 27.089 32.876 -5.787 RESID 19 (W): H 6.885 6.885 8.003 -1.118 RESID 20 (G): N 113.314 113.314 108.731 4.583 RESID 20 (G): C 171.151 171.151 172.438 -1.287 RESID 20 (G): CA 40.888 40.888 45.221 -4.333 RESID 20 (G): H 9.462 9.462 8.715 0.747 RESID 21 (S): N 115.038 115.038 115.562 -0.524 RESID 21 (S): HA 5.475 5.475 4.937 0.538 RESID 21 (S): C 170.160 170.160 173.246 -3.086 RESID 21 (S): CA 55.822 55.822 56.134 -0.312 RESID 21 (S): CB 63.809 63.809 65.311 -1.502 RESID 21 (S): H 8.859 8.859 8.285 0.574 RESID 22 (Y): N 118.021 118.021 120.430 -2.409 RESID 22 (Y): HA 5.101 5.101 4.955 0.146 RESID 22 (Y): C 170.458 170.458 173.432 -2.974 RESID 22 (Y): CA 53.421 53.421 56.455 -3.034 RESID 22 (Y): CB 37.562 37.562 40.910 -3.348 RESID 22 (Y): H 8.649 8.649 8.438 0.211 RESID 23 (S): N 109.482 109.482 116.896 -7.414 RESID 23 (S): HA 4.678 4.678 5.073 -0.395 RESID 23 (S): C 169.706 169.706 172.904 -3.198 RESID 23 (S): CA 55.522 55.522 57.059 -1.537 RESID 23 (S): CB 62.032 62.032 66.481 -4.449 RESID 23 (S): H 8.313 8.313 8.274 0.039 RESID 24 (G): N 103.259 103.259 107.155 -3.896 RESID 24 (G): C 170.001 170.001 172.895 -2.894 RESID 24 (G): CA 42.577 42.577 45.975 -3.398 RESID 24 (G): H 7.126 7.126 8.001 -0.875 RESID 25 (E): N 116.189 116.189 116.758 -0.569 RESID 25 (E): HA 3.900 3.900 4.009 -0.109 RESID 25 (E): C 173.537 173.537 176.404 -2.867 RESID 25 (E): CA 53.365 53.365 57.295 -3.930 RESID 25 (E): CB 24.862 24.862 28.118 -3.256 RESID 25 (E): H 8.893 8.893 8.920 -0.027 RESID 26 (G): N 106.643 106.643 100.778 5.865 RESID 26 (G): C 171.415 171.415 173.728 -2.313 RESID 26 (G): CA 42.936 42.936 44.675 -1.739 RESID 26 (G): H 8.354 8.354 8.269 0.085 RESID 27 (A): N 123.381 123.381 123.927 -0.546 RESID 27 (A): HA 4.460 4.460 4.652 -0.192 RESID 27 (A): C 174.027 174.027 175.801 -1.774 RESID 27 (A): CA 49.327 49.327 51.977 -2.650 RESID 27 (A): CB 17.239 17.239 20.705 -3.466 RESID 27 (A): H 6.985 6.985 7.564 -0.579 RESID 28 (K): N 117.403 117.403 118.544 -1.141 RESID 28 (K): HA 4.670 4.670 4.774 -0.104 RESID 28 (K): C 171.111 171.111 174.637 -3.526 RESID 28 (K): CA 52.179 52.179 55.184 -3.005 RESID 28 (K): CB 34.430 34.430 36.831 -2.401 RESID 28 (K): H 8.514 8.514 8.189 0.325 RESID 29 (V): N 117.856 117.856 121.821 -3.965 RESID 29 (V): HA 5.059 5.059 5.068 -0.009 RESID 29 (V): C 169.490 169.490 173.999 -4.509 RESID 29 (V): CA 56.865 56.865 59.062 -2.197 RESID 29 (V): CB 31.220 31.220 34.946 -3.726 RESID 29 (V): H 8.222 8.222 8.428 -0.206 RESID 30 (S): N 120.606 120.606 120.152 0.454 RESID 30 (S): HA 4.782 4.782 4.730 0.052 RESID 30 (S): C 170.056 170.056 172.138 -2.082 RESID 30 (S): CA 54.210 54.210 57.438 -3.228 RESID 30 (S): CB 62.973 62.973 66.453 -3.480 RESID 30 (S): H 8.616 8.616 8.397 0.219 RESID 31 (T): N 112.519 112.519 117.880 -5.361 RESID 31 (T): HA 5.458 5.458 5.206 0.252 RESID 31 (T): C 171.658 171.658 173.452 -1.794 RESID 31 (T): CA 55.997 55.997 61.018 -5.021 RESID 31 (T): CB 69.505 69.505 71.559 -2.054 RESID 31 (T): H 8.289 8.289 8.341 -0.052 RESID 32 (K): N 119.281 119.281 123.539 -4.258 RESID 32 (K): HA 4.516 4.516 4.659 -0.143 RESID 32 (K): C 171.474 171.474 174.372 -2.898 RESID 32 (K): CA 52.702 52.702 54.949 -2.247 RESID 32 (K): CB 33.801 33.801 34.656 -0.855 RESID 32 (K): H 8.338 8.338 8.994 -0.656 RESID 33 (I): N 124.191 124.191 122.585 1.606 RESID 33 (I): HA 4.784 4.784 4.538 0.246 RESID 33 (I): C 173.484 173.484 176.589 -3.105 RESID 33 (I): CA 57.117 57.117 60.422 -3.305 RESID 33 (I): CB 33.215 33.215 37.882 -4.667 RESID 33 (I): H 8.600 8.600 8.496 0.104 RESID 34 (V): N 121.673 121.673 122.450 -0.777 RESID 34 (V): HA 4.634 4.634 4.696 -0.062 RESID 34 (V): C 172.431 172.431 174.903 -2.472 RESID 34 (V): CA 56.386 56.386 59.507 -3.121 RESID 34 (V): CB 33.771 33.771 35.059 -1.288 RESID 34 (V): H 8.290 8.290 8.800 -0.510 RESID 35 (S): N 115.567 115.567 117.029 -1.462 RESID 35 (S): HA 4.383 4.383 4.755 -0.372 RESID 35 (S): C 171.802 171.802 175.037 -3.235 RESID 35 (S): CA 58.272 58.272 59.312 -1.040 RESID 35 (S): CB 60.316 60.316 63.501 -3.185 RESID 35 (S): H 8.211 8.211 8.482 -0.271 RESID 36 (G): N 113.901 113.901 112.625 1.276 RESID 36 (G): C 170.141 170.141 173.065 -2.924 RESID 36 (G): CA 40.427 40.427 43.970 -3.543 RESID 36 (G): H 9.139 9.139 8.211 0.928 RESID 37 (K): N 129.295 129.295 118.142 11.153 RESID 37 (K): HA 3.157 3.157 3.619 -0.462 RESID 37 (K): C 174.767 174.767 176.311 -1.544 RESID 37 (K): CA 55.258 55.258 57.515 -2.257 RESID 37 (K): CB 29.133 29.133 31.996 -2.863 RESID 37 (K): H 8.397 8.397 7.806 0.591 RESID 38 (T): N 109.702 109.702 110.471 -0.769 RESID 38 (T): HA 4.187 4.187 4.527 -0.340 RESID 38 (T): C 171.554 171.554 174.287 -2.733 RESID 38 (T): CA 56.978 56.978 60.631 -3.653 RESID 38 (T): CB 67.587 67.587 71.246 -3.659 RESID 38 (T): H 7.329 7.329 8.098 -0.769 RESID 39 (G): C 172.157 172.157 174.298 -2.141 RESID 39 (G): CA 43.730 43.730 46.001 -2.271 RESID 40 (N): N 129.447 129.447 123.268 6.179 RESID 40 (N): HA 5.328 5.328 5.369 -0.041 RESID 40 (N): C 173.472 173.472 175.343 -1.871 RESID 40 (N): CA 50.075 50.075 53.330 -3.255 RESID 40 (N): CB 37.921 37.921 40.903 -2.982 RESID 40 (N): H 10.806 10.806 8.774 2.032 RESID 41 (G): N 111.071 111.071 107.422 3.649 RESID 41 (G): C 166.402 166.402 171.972 -5.570 RESID 41 (G): CA 41.543 41.543 44.430 -2.887 RESID 41 (G): H 9.527 9.527 8.813 0.714 RESID 42 (M): N 118.852 118.852 119.232 -0.380 RESID 42 (M): HA 4.664 4.664 4.950 -0.286 RESID 42 (M): C 170.893 170.893 173.511 -2.618 RESID 42 (M): CA 51.269 51.269 53.143 -1.874 RESID 42 (M): CB 33.077 33.077 35.874 -2.797 RESID 42 (M): H 7.365 7.365 7.947 -0.582 RESID 43 (E): N 128.010 128.010 126.039 1.971 RESID 43 (E): HA 4.660 4.660 5.061 -0.401 RESID 43 (E): C 172.450 172.450 173.982 -1.532 RESID 43 (E): CA 51.351 51.351 54.444 -3.093 RESID 43 (E): CB 30.098 30.098 33.348 -3.250 RESID 43 (E): H 9.209 9.209 8.987 0.222 RESID 44 (V): N 131.323 131.323 125.801 5.522 RESID 44 (V): HA 4.158 4.158 4.650 -0.492 RESID 44 (V): C 171.459 171.459 172.838 -1.379 RESID 44 (V): CA 58.082 58.082 59.303 -1.221 RESID 44 (V): CB 28.634 28.634 35.322 -6.688 RESID 44 (V): H 8.875 8.875 8.635 0.240 RESID 45 (S): N 120.580 120.580 124.625 -4.045 RESID 45 (S): HA 4.765 4.765 4.491 0.274 RESID 45 (S): C 170.275 170.275 172.286 -2.011 RESID 45 (S): CA 53.422 53.422 57.008 -3.586 RESID 45 (S): CB 61.255 61.255 64.675 -3.420 RESID 45 (S): H 8.367 8.367 8.586 -0.219 RESID 46 (Y): N 123.307 123.307 124.204 -0.897 RESID 46 (Y): HA 5.102 5.102 4.634 0.468 RESID 46 (Y): C 171.426 171.426 175.180 -3.754 RESID 46 (Y): CA 52.054 52.054 55.843 -3.789 RESID 46 (Y): CB 37.217 37.217 40.874 -3.657 RESID 46 (Y): H 8.334 8.334 8.945 -0.611 RESID 47 (T): N 118.464 118.464 120.102 -1.638 RESID 47 (T): HA 4.588 4.588 4.569 0.019 RESID 47 (T): C 171.383 171.383 173.792 -2.409 RESID 47 (T): CA 57.858 57.858 61.326 -3.468 RESID 47 (T): CB 68.591 68.591 69.204 -0.613 RESID 47 (T): H 8.787 8.787 8.768 0.019 RESID 48 (G): N 112.382 112.382 112.257 0.125 RESID 48 (G): C 170.390 170.390 173.242 -2.852 RESID 48 (G): CA 42.053 42.053 44.000 -1.947 RESID 48 (G): H 7.539 7.539 7.911 -0.372 RESID 49 (T): N 106.661 106.661 112.021 -5.360 RESID 49 (T): HA 4.706 4.706 4.698 0.008 RESID 49 (T): C 172.345 172.345 175.848 -3.503 RESID 49 (T): CA 57.111 57.111 61.017 -3.906 RESID 49 (T): CB 69.501 69.501 70.692 -1.191 RESID 49 (T): H 7.897 7.897 8.271 -0.374 RESID 50 (T): N 118.387 118.387 116.756 1.631 RESID 50 (T): HA 3.909 3.909 4.253 -0.344 RESID 50 (T): C 172.491 172.491 175.020 -2.529 RESID 50 (T): CA 64.451 64.451 65.092 -0.641 RESID 50 (T): CB 66.225 66.225 68.995 -2.770 RESID 50 (T): H 8.739 8.739 8.629 0.110 RESID 51 (D): N 117.881 117.881 117.705 0.176 RESID 51 (D): HA 4.800 4.800 4.826 -0.026 RESID 51 (D): C 172.713 172.713 176.219 -3.506 RESID 51 (D): CA 52.027 52.027 53.696 -1.669 RESID 51 (D): CB 38.434 38.434 41.845 -3.411 RESID 51 (D): H 8.562 8.562 8.271 0.291 RESID 52 (G): N 107.214 107.214 108.331 -1.117 RESID 52 (G): C 169.555 169.555 172.580 -3.025 RESID 52 (G): CA 42.765 42.765 45.782 -3.017 RESID 52 (G): H 7.486 7.486 7.657 -0.171 RESID 53 (Y): N 112.696 112.696 117.534 -4.838 RESID 53 (Y): HA 3.384 3.384 3.344 0.040 RESID 53 (Y): C 168.920 168.920 173.044 -4.124 RESID 53 (Y): CA 51.826 51.826 55.427 -3.601 RESID 53 (Y): CB 38.843 38.843 40.742 -1.899 RESID 53 (Y): H 6.745 6.745 8.051 -1.306 RESID 54 (W): N 112.565 112.565 117.454 -4.889 RESID 54 (W): HA 5.176 5.176 5.477 -0.301 RESID 54 (W): C 170.886 170.886 174.447 -3.561 RESID 54 (W): CA 52.083 52.083 56.098 -4.015 RESID 54 (W): CB 29.623 29.623 32.577 -2.954 RESID 54 (W): H 6.210 6.210 7.890 -1.680 RESID 55 (G): N 108.401 108.401 106.091 2.310 RESID 55 (G): C 167.661 167.661 171.577 -3.916 RESID 55 (G): CA 43.201 43.201 46.118 -2.917 RESID 55 (G): H 8.512 8.512 8.775 -0.263 RESID 56 (T): N 113.411 113.411 114.735 -1.324 RESID 56 (T): HA 5.692 5.692 4.958 0.734 RESID 56 (T): C 170.091 170.091 172.606 -2.515 RESID 56 (T): CA 56.843 56.843 60.956 -4.113 RESID 56 (T): CB 68.755 68.755 71.387 -2.632 RESID 56 (T): H 9.346 9.346 8.823 0.523 RESID 57 (V): N 123.444 123.444 124.887 -1.443 RESID 57 (V): HA 5.286 5.286 4.750 0.536 RESID 57 (V): C 168.948 168.948 174.052 -5.104 RESID 57 (V): CA 55.687 55.687 60.632 -4.945 RESID 57 (V): CB 33.066 33.066 35.076 -2.010 RESID 57 (V): H 8.773 8.773 8.698 0.075 RESID 58 (Y): N 130.962 130.962 127.359 3.603 RESID 58 (Y): HA 4.399 4.399 4.403 -0.004 RESID 58 (Y): C 171.811 171.811 173.708 -1.897 RESID 58 (Y): CA 50.946 50.946 55.828 -4.882 RESID 58 (Y): CB 34.494 34.494 40.975 -6.481 RESID 58 (Y): H 8.446 8.446 8.873 -0.427 RESID 59 (S): N 122.943 122.943 120.728 2.215 RESID 59 (S): HA 4.106 4.106 4.561 -0.455 RESID 59 (S): C 170.628 170.628 173.837 -3.209 RESID 59 (S): CA 55.201 55.201 56.367 -1.166 RESID 59 (S): CB 59.629 59.629 63.783 -4.154 RESID 59 (S): H 8.134 8.134 8.196 -0.062 RESID 60 (L): N 127.052 127.052 128.868 -1.816 RESID 60 (L): HA 3.962 3.962 4.599 -0.637 RESID 60 (L): C 174.212 174.212 176.308 -2.096 RESID 60 (L): CA 49.918 49.918 53.300 -3.382 RESID 60 (L): CB 39.095 39.095 42.452 -3.357 RESID 60 (L): H 7.663 7.663 7.978 -0.315 RESID 61 (P): HA 4.356 4.356 4.390 -0.034 RESID 61 (P): C 173.235 173.235 176.231 -2.996 RESID 61 (P): CA 61.138 61.138 63.770 -2.631 RESID 61 (P): CB 29.071 29.071 32.335 -3.264 RESID 62 (D): N 115.716 115.716 119.531 -3.815 RESID 62 (D): HA 4.601 4.601 4.743 -0.142 RESID 62 (D): C 172.630 172.630 175.740 -3.110 RESID 62 (D): CA 50.488 50.488 54.173 -3.685 RESID 62 (D): CB 39.854 39.854 41.896 -2.042 RESID 62 (D): H 6.803 6.803 8.045 -1.242 RESID 63 (G): N 112.661 112.661 110.802 1.859 RESID 63 (G): C 170.109 170.109 172.367 -2.258 RESID 63 (G): CA 42.805 42.805 44.382 -1.577 RESID 63 (G): H 8.317 8.317 8.489 -0.172 RESID 64 (D): N 114.863 114.863 120.911 -6.048 RESID 64 (D): HA 5.097 5.097 4.863 0.234 RESID 64 (D): C 174.212 174.212 174.980 -0.768 RESID 64 (D): CA 49.918 49.918 52.339 -2.421 RESID 64 (D): CB 36.885 36.885 40.862 -3.977 RESID 64 (D): H 7.648 7.648 7.790 -0.142 RESID 65 (W): N 130.890 130.890 125.562 5.328 RESID 65 (W): HA 5.181 5.181 5.090 0.091 RESID 65 (W): C 173.655 173.655 175.863 -2.208 RESID 65 (W): CA 51.834 51.834 54.911 -3.078 RESID 65 (W): CB 26.485 26.485 28.986 -2.502 RESID 65 (W): H 9.555 9.555 8.364 1.191 RESID 66 (S): N 113.932 113.932 115.550 -1.618 RESID 66 (S): HA 3.824 3.824 3.732 0.092 RESID 66 (S): CA 59.471 59.471 59.513 -0.042 RESID 66 (S): CB 60.352 60.352 62.147 -1.794 RESID 66 (S): H 8.376 8.376 7.969 0.407 RESID 67 (K): C 172.533 172.533 177.295 -4.762 RESID 68 (W): N 121.153 121.153 118.808 2.345 RESID 68 (W): HA 4.920 4.920 4.443 0.477 RESID 68 (W): C 171.727 171.727 176.590 -4.863 RESID 68 (W): CA 53.278 53.278 57.707 -4.429 RESID 68 (W): CB 33.263 33.263 26.364 6.899 RESID 68 (W): H 7.864 7.864 7.656 0.208 RESID 69 (L): C 175.012 175.012 175.630 -0.618 RESID 69 (L): CA 53.408 53.408 53.822 -0.414 RESID 69 (L): CB 43.978 43.978 42.660 1.318 RESID 70 (K): N 117.211 117.211 115.878 1.333 RESID 70 (K): HA 4.200 4.200 4.597 -0.397 RESID 70 (K): C 169.739 169.739 174.965 -5.226 RESID 70 (K): CA 50.494 50.494 54.367 -3.873 RESID 70 (K): CB 34.661 34.661 36.090 -1.429 RESID 70 (K): H 8.154 8.154 8.015 0.139 RESID 71 (I): N 118.421 118.421 118.764 -0.343 RESID 71 (I): HA 5.020 5.020 4.727 0.293 RESID 71 (I): C 169.064 169.064 173.641 -4.577 RESID 71 (I): CA 55.070 55.070 58.738 -3.668 RESID 71 (I): CB 39.510 39.510 42.376 -2.866 RESID 71 (I): H 7.637 7.637 8.413 -0.776 RESID 72 (S): N 120.731 120.731 118.198 2.533 RESID 72 (S): HA 5.685 5.685 5.343 0.342 RESID 72 (S): C 170.043 170.043 173.007 -2.964 RESID 72 (S): CA 52.116 52.116 56.458 -4.342 RESID 72 (S): CB 63.663 63.663 65.359 -1.696 RESID 72 (S): H 9.067 9.067 8.801 0.266 RESID 73 (F): N 117.217 117.217 120.081 -2.864 RESID 73 (F): HA 5.145 5.145 5.623 -0.478 RESID 73 (F): C 170.129 170.129 173.362 -3.233 RESID 73 (F): CA 53.597 53.597 55.424 -1.827 RESID 73 (F): CB 38.407 38.407 41.590 -3.183 RESID 73 (F): H 7.912 7.912 8.228 -0.316 RESID 74 (D): N 119.911 119.911 119.608 0.303 RESID 74 (D): HA 5.960 5.960 5.774 0.186 RESID 74 (D): C 173.482 173.482 174.981 -1.499 RESID 74 (D): CA 50.670 50.670 54.099 -3.429 RESID 74 (D): CB 41.225 41.225 45.088 -3.863 RESID 74 (D): H 8.827 8.827 8.985 -0.158 RESID 75 (I): N 121.069 121.069 121.840 -0.771 RESID 75 (I): HA 6.067 6.067 5.251 0.816 RESID 75 (I): C 171.095 171.095 173.107 -2.012 RESID 75 (I): CA 57.461 57.461 59.618 -2.157 RESID 75 (I): CB 41.564 41.564 42.562 -0.998 RESID 75 (I): H 9.550 9.550 9.058 0.492 RESID 76 (K): N 124.463 124.463 125.617 -1.154 RESID 76 (K): HA 4.633 4.633 4.741 -0.108 RESID 76 (K): C 172.004 172.004 174.343 -2.339 RESID 76 (K): CA 53.150 53.150 54.327 -1.177 RESID 76 (K): CB 32.389 32.389 36.231 -3.842 RESID 76 (K): H 8.274 8.274 8.659 -0.385 RESID 77 (S): N 119.033 119.033 117.639 1.394 RESID 77 (S): HA 4.603 4.603 4.518 0.085 RESID 77 (S): C 172.505 172.505 175.154 -2.649 RESID 77 (S): CA 54.728 54.728 58.529 -3.801 RESID 77 (S): CB 61.565 61.565 63.856 -2.291 RESID 77 (S): H 9.149 9.149 8.685 0.464 RESID 78 (V): N 119.790 119.790 114.981 4.809 RESID 78 (V): HA 4.182 4.182 4.496 -0.314 RESID 78 (V): C 172.726 172.726 175.391 -2.665 RESID 78 (V): CA 59.438 59.438 61.441 -2.003 RESID 78 (V): CB 29.979 29.979 33.069 -3.090 RESID 78 (V): H 7.955 7.955 8.385 -0.430 RESID 79 (D): N 119.326 119.326 120.617 -1.291 RESID 79 (D): HA 4.548 4.548 4.684 -0.136 RESID 79 (D): C 174.036 174.036 177.076 -3.040 RESID 79 (D): CA 50.812 50.812 53.497 -2.685 RESID 79 (D): CB 38.852 38.852 42.113 -3.261 RESID 79 (D): H 8.067 8.067 7.824 0.243 RESID 80 (G): N 108.328 108.328 107.926 0.402 RESID 80 (G): C 171.629 171.629 174.683 -3.054 RESID 80 (G): CA 42.838 42.838 46.057 -3.219 RESID 80 (G): H 8.210 8.210 7.880 0.330 RESID 81 (S): N 116.160 116.160 114.768 1.392 RESID 81 (S): HA 4.377 4.377 4.689 -0.312 RESID 81 (S): C 171.425 171.425 174.237 -2.812 RESID 81 (S): CA 55.327 55.327 56.505 -1.177 RESID 81 (S): CB 61.781 61.781 64.594 -2.813 RESID 81 (S): H 8.026 8.026 7.643 0.383 RESID 82 (A): N 128.179 128.179 124.999 3.180 RESID 82 (A): HA 4.808 4.808 4.413 0.395 RESID 82 (A): C 173.052 173.052 176.830 -3.778 RESID 82 (A): CA 48.797 48.797 51.955 -3.158 RESID 82 (A): CB 16.231 16.231 18.510 -2.279 RESID 82 (A): H 8.575 8.575 8.374 0.201 RESID 83 (N): N 119.957 119.957 118.020 1.937 RESID 83 (N): HA 4.863 4.863 4.554 0.309 RESID 83 (N): C 170.563 170.563 174.392 -3.829 RESID 83 (N): CA 50.517 50.517 53.842 -3.325 RESID 83 (N): CB 38.523 38.523 39.035 -0.512 RESID 83 (N): H 8.181 8.181 7.915 0.266 RESID 84 (E): N 127.466 127.466 126.617 0.849 RESID 84 (E): HA 4.505 4.505 4.908 -0.403 RESID 84 (E): C 171.338 171.338 175.786 -4.448 RESID 84 (E): CA 54.564 54.564 55.335 -0.771 RESID 84 (E): CB 28.437 28.437 31.067 -2.630 RESID 84 (E): H 8.030 8.030 8.540 -0.510 RESID 85 (I): N 117.650 117.650 119.952 -2.302 RESID 85 (I): HA 4.441 4.441 4.701 -0.260 RESID 85 (I): C 171.646 171.646 173.496 -1.850 RESID 85 (I): CA 57.923 57.923 58.665 -0.742 RESID 85 (I): CB 40.072 40.072 41.821 -1.749 RESID 85 (I): H 8.785 8.785 8.861 -0.076 RESID 86 (R): N 116.240 116.240 121.526 -5.286 RESID 86 (R): HA 5.223 5.223 4.832 0.391 RESID 86 (R): C 171.571 171.571 175.551 -3.980 RESID 86 (R): CA 52.830 52.830 54.178 -1.348 RESID 86 (R): CB 31.905 31.905 32.701 -0.796 RESID 86 (R): H 9.004 9.004 8.733 0.271 RESID 87 (F): N 123.240 123.240 126.683 -3.443 RESID 87 (F): HA 5.283 5.283 5.543 -0.260 RESID 87 (F): C 170.766 170.766 175.576 -4.810 RESID 87 (F): CA 53.640 53.640 57.046 -3.406 RESID 87 (F): CB 39.828 39.828 39.964 -0.136 RESID 87 (F): H 9.078 9.078 9.092 -0.014 RESID 88 (M): N 129.716 129.716 122.169 7.547 RESID 88 (M): HA 5.645 5.645 5.979 -0.334 RESID 88 (M): C 170.510 170.510 174.317 -3.807 RESID 88 (M): CA 50.807 50.807 54.854 -4.047 RESID 88 (M): CB 37.032 37.032 37.813 -0.781 RESID 88 (M): H 8.668 8.668 9.287 -0.619 RESID 89 (I): N 124.543 124.543 124.109 0.434 RESID 89 (I): HA 4.319 4.319 5.132 -0.813 RESID 89 (I): C 170.827 170.827 174.089 -3.262 RESID 89 (I): CA 57.785 57.785 59.848 -2.063 RESID 89 (I): CB 38.731 38.731 41.861 -3.130 RESID 89 (I): H 9.092 9.092 9.460 -0.368 RESID 90 (A): N 128.515 128.515 129.719 -1.204 RESID 90 (A): C 175.845 175.845 176.609 -0.764 RESID 90 (A): CA 46.613 46.613 49.921 -3.308 RESID 90 (A): CB 18.115 18.115 21.210 -3.095 RESID 90 (A): H 8.586 8.586 9.167 -0.581 RESID 91 (E): N 121.430 121.430 125.032 -3.602 RESID 91 (E): HA 4.498 4.498 4.653 -0.155 RESID 91 (E): C 173.922 173.922 177.236 -3.314 RESID 91 (E): CA 52.879 52.879 55.866 -2.987 RESID 91 (E): CB 29.600 29.600 31.307 -1.707 RESID 91 (E): H 8.567 8.567 8.773 -0.206 RESID 92 (K): N 117.547 117.547 120.950 -3.403 RESID 92 (K): HA 4.162 4.162 4.248 -0.086 RESID 92 (K): C 174.625 174.625 176.861 -2.236 RESID 92 (K): CA 54.194 54.194 55.777 -1.583 RESID 92 (K): CB 30.310 30.310 32.633 -2.323 RESID 92 (K): H 7.811 7.811 8.355 -0.544 RESID 93 (S): N 114.967 114.967 117.885 -2.918 RESID 93 (S): HA 3.991 3.991 4.515 -0.524 RESID 93 (S): C 174.908 174.908 176.158 -1.250 RESID 93 (S): CA 53.457 53.457 58.385 -4.928 RESID 93 (S): CB 61.280 61.280 63.662 -2.382 RESID 93 (S): H 8.003 8.003 8.763 -0.760 RESID 94 (I): N 121.963 121.963 122.670 -0.707 RESID 94 (I): HA 4.213 4.213 4.097 0.116 RESID 94 (I): C 173.932 173.932 176.579 -2.647 RESID 94 (I): CA 60.133 60.133 62.392 -2.259 RESID 94 (I): CB 35.695 35.695 38.036 -2.341 RESID 94 (I): H 9.066 9.066 8.582 0.484 RESID 95 (N): N 117.377 117.377 119.464 -2.087 RESID 95 (N): HA 4.888 4.888 4.767 0.121 RESID 95 (N): C 173.552 173.552 176.087 -2.535 RESID 95 (N): CA 48.970 48.970 53.023 -4.053 RESID 95 (N): CB 36.412 36.412 38.333 -1.921 RESID 95 (N): H 8.017 8.017 7.922 0.095 RESID 96 (G): N 106.661 106.661 106.442 0.219 RESID 96 (G): C 170.491 170.491 173.848 -3.357 RESID 96 (G): CA 43.048 43.048 45.836 -2.788 RESID 96 (G): H 7.311 7.311 7.720 -0.409 RESID 97 (V): N 119.605 119.605 120.251 -0.646 RESID 97 (V): HA 4.191 4.191 4.426 -0.235 RESID 97 (V): C 173.482 173.482 176.351 -2.869 RESID 97 (V): CA 58.932 58.932 61.586 -2.654 RESID 97 (V): CB 30.676 30.676 34.501 -3.825 RESID 97 (V): H 7.551 7.551 7.506 0.045 RESID 98 (G): N 115.147 115.147 117.185 -2.038 RESID 98 (G): C 169.827 169.827 173.413 -3.586 RESID 98 (G): CA 42.612 42.612 45.345 -2.733 RESID 98 (G): H 8.655 8.655 8.711 -0.056 RESID 99 (D): N 119.229 119.229 124.078 -4.849 RESID 99 (D): HA 4.465 4.465 4.881 -0.416 RESID 99 (D): C 172.259 172.259 174.851 -2.592 RESID 99 (D): CA 50.287 50.287 53.413 -3.126 RESID 99 (D): CB 38.909 38.909 44.613 -5.704 RESID 99 (D): H 8.530 8.530 8.161 0.369 RESID 100 (G): N 109.038 109.038 107.159 1.879 RESID 100 (G): C 167.303 167.303 173.222 -5.919 RESID 100 (G): CA 39.866 39.866 44.135 -4.269 RESID 100 (G): H 8.065 8.065 8.426 -0.361 RESID 101 (E): N 120.180 120.180 121.044 -0.864 RESID 101 (E): HA 3.977 3.977 4.107 -0.130 RESID 101 (E): C 173.370 173.370 175.518 -2.148 RESID 101 (E): CA 55.141 55.141 56.011 -0.870 RESID 101 (E): CB 30.889 30.889 31.133 -0.244 RESID 101 (E): H 8.192 8.192 8.169 0.023 RESID 102 (H): N 126.644 126.644 120.460 6.184 RESID 102 (H): HA 5.185 5.185 5.352 -0.167 RESID 102 (H): C 174.307 174.307 174.649 -0.342 RESID 102 (H): CA 52.679 52.679 53.810 -1.131 RESID 102 (H): CB 33.514 33.514 33.096 0.418 RESID 102 (H): H 9.908 9.908 8.158 1.750 RESID 103 (W): N 125.439 125.439 121.140 4.299 RESID 103 (W): HA 4.816 4.816 5.482 -0.666 RESID 103 (W): C 173.005 173.005 174.854 -1.849 RESID 103 (W): CA 54.621 54.621 56.639 -2.018 RESID 103 (W): CB 28.956 28.956 33.182 -4.226 RESID 103 (W): H 9.098 9.098 9.078 0.020 RESID 104 (V): N 113.640 113.640 116.233 -2.593 RESID 104 (V): HA 5.936 5.936 5.773 0.163 RESID 104 (V): C 173.157 173.157 173.626 -0.469 RESID 104 (V): CA 57.046 57.046 59.798 -2.752 RESID 104 (V): CB 35.223 35.223 36.255 -1.032 RESID 104 (V): H 10.072 10.072 9.724 0.348 RESID 105 (Y): N 123.214 123.214 124.672 -1.458 RESID 105 (Y): HA 4.445 4.445 4.843 -0.398 RESID 105 (Y): C 171.718 171.718 173.065 -1.347 RESID 105 (Y): CA 56.486 56.486 57.145 -0.659 RESID 105 (Y): CB 40.749 40.749 40.412 0.337 RESID 105 (Y): H 9.042 9.042 9.203 -0.161 RESID 106 (S): N 123.621 123.621 124.306 -0.685 RESID 106 (S): HA 5.034 5.034 5.392 -0.358 RESID 106 (S): C 170.101 170.101 172.960 -2.859 RESID 106 (S): CA 56.663 56.663 56.971 -0.308 RESID 106 (S): CB 60.890 60.890 64.928 -4.038 RESID 106 (S): H 7.675 7.675 8.508 -0.833 RESID 107 (I): N 119.859 119.859 119.647 0.212 RESID 107 (I): HA 4.559 4.559 4.439 0.120 RESID 107 (I): C 171.191 171.191 173.275 -2.084 RESID 107 (I): CA 56.820 56.820 59.089 -2.269 RESID 107 (I): CB 39.567 39.567 40.579 -1.012 RESID 107 (I): H 8.755 8.755 8.754 0.001 RESID 108 (T): N 118.462 118.462 113.404 5.058 RESID 108 (T): HA 4.803 4.803 5.116 -0.313 RESID 108 (T): C 170.167 170.167 173.405 -3.238 RESID 108 (T): CA 56.354 56.354 58.465 -2.111 RESID 108 (T): CB 67.243 67.243 69.480 -2.237 RESID 108 (T): H 8.692 8.692 8.126 0.566 RESID 109 (P): HA 4.181 4.181 4.392 -0.211 RESID 109 (P): C 171.335 171.335 175.638 -4.303 RESID 109 (P): CA 59.664 59.664 62.434 -2.770 RESID 109 (P): CB 29.828 29.828 32.495 -2.667 RESID 110 (D): N 123.374 123.374 117.374 6.000 RESID 110 (D): HA 4.971 4.971 4.858 0.113 RESID 110 (D): C 174.045 174.045 176.837 -2.792 RESID 110 (D): CA 49.837 49.837 53.232 -3.395 RESID 110 (D): CB 40.210 40.210 44.232 -4.022 RESID 110 (D): H 8.965 8.965 8.238 0.727 RESID 111 (S): N 112.070 112.070 114.802 -2.732 RESID 111 (S): HA 4.173 4.173 4.316 -0.143 RESID 111 (S): C 171.582 171.582 173.370 -1.788 RESID 111 (S): CA 58.137 58.137 59.421 -1.284 RESID 111 (S): CB 60.860 60.860 63.531 -2.671 RESID 111 (S): H 8.226 8.226 8.429 -0.203 RESID 112 (S): N 116.702 116.702 115.016 1.686 RESID 112 (S): HA 4.682 4.682 4.485 0.197 RESID 112 (S): C 170.184 170.184 173.621 -3.437 RESID 112 (S): CA 53.779 53.779 57.041 -3.262 RESID 112 (S): CB 62.682 62.682 64.977 -2.295 RESID 112 (S): H 7.869 7.869 7.537 0.332 RESID 113 (W): N 120.476 120.476 123.450 -2.974 RESID 113 (W): HA 4.355 4.355 4.559 -0.204 RESID 113 (W): C 174.499 174.499 177.022 -2.523 RESID 113 (W): CA 56.619 56.619 58.087 -1.468 RESID 113 (W): CB 27.001 27.001 29.958 -2.957 RESID 113 (W): H 8.260 8.260 8.626 -0.366 RESID 114 (K): N 123.347 123.347 123.769 -0.422 RESID 114 (K): HA 4.682 4.682 4.850 -0.168 RESID 114 (K): C 172.549 172.549 175.744 -3.195 RESID 114 (K): CA 52.647 52.647 54.347 -1.700 RESID 114 (K): CB 33.929 33.929 35.511 -1.583 RESID 114 (K): H 8.603 8.603 8.989 -0.386 RESID 115 (T): N 120.692 120.692 119.221 1.471 RESID 115 (T): HA 5.022 5.022 4.629 0.393 RESID 115 (T): C 171.606 171.606 174.093 -2.487 RESID 115 (T): CA 59.400 59.400 62.339 -2.939 RESID 115 (T): CB 66.700 66.700 69.392 -2.692 RESID 115 (T): H 8.618 8.618 8.683 -0.065 RESID 116 (I): N 132.182 132.182 128.132 4.050 RESID 116 (I): HA 3.942 3.942 4.225 -0.283 RESID 116 (I): C 170.665 170.665 174.699 -4.034 RESID 116 (I): CA 56.163 56.163 58.198 -2.035 RESID 116 (I): CB 33.970 33.970 34.990 -1.020 RESID 116 (I): H 9.357 9.357 9.020 0.337 RESID 117 (E): N 124.224 124.224 125.136 -0.912 RESID 117 (E): HA 4.668 4.668 4.769 -0.101 RESID 117 (E): C 173.180 173.180 175.832 -2.652 RESID 117 (E): CA 51.479 51.479 55.705 -4.226 RESID 117 (E): CB 29.301 29.301 30.161 -0.860 RESID 117 (E): H 7.986 7.986 8.026 -0.040 RESID 118 (I): N 125.305 125.305 123.434 1.871 RESID 118 (I): HA 4.207 4.207 4.674 -0.467 RESID 118 (I): C 171.539 171.539 174.347 -2.808 RESID 118 (I): CA 55.340 55.340 57.603 -2.263 RESID 118 (I): CB 37.096 37.096 41.793 -4.697 RESID 118 (I): H 9.208 9.208 8.589 0.619 RESID 119 (P): HA 4.185 4.185 4.498 -0.313 RESID 119 (P): C 176.546 176.546 177.756 -1.210 RESID 119 (P): CA 59.165 59.165 62.966 -3.801 RESID 119 (P): CB 28.703 28.703 31.583 -2.880 RESID 120 (F): N 124.941 124.941 114.968 9.973 RESID 120 (F): HA 4.835 4.835 4.200 0.635 RESID 120 (F): C 175.393 175.393 176.933 -1.540 RESID 120 (F): CA 58.828 58.828 60.802 -1.974 RESID 120 (F): CB 34.994 34.994 36.672 -1.677 RESID 120 (F): H 8.057 8.057 8.098 -0.041 RESID 121 (S): N 110.582 110.582 115.450 -4.868 RESID 121 (S): HA 4.428 4.428 4.341 0.087 RESID 121 (S): C 173.065 173.065 174.849 -1.784 RESID 121 (S): CA 57.242 57.242 60.301 -3.059 RESID 121 (S): CB 60.389 60.389 63.108 -2.720 RESID 121 (S): H 8.238 8.238 8.073 0.165 RESID 122 (S): N 117.167 117.167 115.791 1.376 RESID 122 (S): HA 4.720 4.720 4.335 0.385 RESID 122 (S): C 172.145 172.145 174.094 -1.949 RESID 122 (S): CA 57.380 57.380 59.328 -1.948 RESID 122 (S): CB 61.330 61.330 63.045 -1.715 RESID 122 (S): H 8.407 8.407 7.867 0.540 RESID 123 (F): N 119.784 119.784 120.898 -1.114 RESID 123 (F): HA 4.438 4.438 4.636 -0.198 RESID 123 (F): C 173.487 173.487 175.788 -2.301 RESID 123 (F): CA 58.515 58.515 59.877 -1.362 RESID 123 (F): CB 38.214 38.214 40.061 -1.847 RESID 123 (F): H 7.663 7.663 7.843 -0.180 RESID 124 (R): N 120.152 120.152 120.200 -0.048 RESID 124 (R): HA 5.152 5.152 5.067 0.085 RESID 124 (R): C 172.303 172.303 174.977 -2.674 RESID 124 (R): CA 50.922 50.922 54.063 -3.141 RESID 124 (R): CB 30.461 30.461 33.356 -2.895 RESID 124 (R): H 9.095 9.095 9.416 -0.321 RESID 125 (R): N 126.671 126.671 122.374 4.297 RESID 125 (R): HA 2.688 2.688 3.404 -0.716 RESID 125 (R): C 174.177 174.177 176.811 -2.634 RESID 125 (R): CA 54.626 54.626 55.986 -1.360 RESID 125 (R): CB 27.081 27.081 30.873 -3.792 RESID 125 (R): H 8.485 8.485 8.769 -0.284 RESID 126 (R): N 126.533 126.533 127.352 -0.819 RESID 126 (R): HA 3.742 3.742 4.122 -0.380 RESID 126 (R): C 173.837 173.837 175.187 -1.350 RESID 126 (R): CA 55.420 55.420 57.095 -1.675 RESID 126 (R): CB 29.413 29.413 30.602 -1.190 RESID 126 (R): H 7.756 7.756 8.017 -0.261 RESID 127 (L): N 124.291 124.291 121.249 3.042 RESID 127 (L): HA 4.411 4.411 4.499 -0.088 RESID 127 (L): C 175.632 175.632 176.854 -1.222 RESID 127 (L): CA 52.824 52.824 55.335 -2.511 RESID 127 (L): CB 40.994 40.994 41.736 -0.742 RESID 127 (L): H 8.746 8.746 8.479 0.267 RESID 128 (D): N 116.139 116.139 118.745 -2.606 RESID 128 (D): HA 4.346 4.346 4.571 -0.225 RESID 128 (D): C 172.299 172.299 175.535 -3.236 RESID 128 (D): CA 52.295 52.295 54.270 -1.975 RESID 128 (D): CB 36.198 36.198 41.506 -5.308 RESID 128 (D): H 8.923 8.923 8.204 0.719 RESID 129 (Y): N 119.358 119.358 120.091 -0.733 RESID 129 (Y): HA 4.158 4.158 4.669 -0.511 RESID 129 (Y): C 169.718 169.718 173.233 -3.515 RESID 129 (Y): CA 56.097 56.097 58.117 -2.020 RESID 129 (Y): CB 38.202 38.202 38.434 -0.232 RESID 129 (Y): H 6.808 6.808 7.695 -0.887 RESID 130 (Q): N 121.192 121.192 124.469 -3.277 RESID 130 (Q): HA 3.665 3.665 4.399 -0.734 RESID 130 (Q): C 170.005 170.005 173.383 -3.378 RESID 130 (Q): CA 49.525 49.525 52.944 -3.418 RESID 130 (Q): CB 29.471 29.471 30.107 -0.636 RESID 130 (Q): H 6.138 6.138 7.871 -1.733 RESID 132 (P): HA 4.202 4.202 4.211 -0.009 RESID 132 (P): C 175.618 175.618 177.413 -1.795 RESID 132 (P): CA 61.875 61.875 64.221 -2.346 RESID 132 (P): CB 28.813 28.813 31.699 -2.886 RESID 133 (G): N 104.622 104.622 104.802 -0.180 RESID 133 (G): C 170.992 170.992 174.497 -3.505 RESID 133 (G): CA 42.218 42.218 44.741 -2.523 RESID 133 (G): H 8.204 8.204 8.027 0.177 RESID 134 (Q): N 116.451 116.451 120.141 -3.690 RESID 134 (Q): HA 4.167 4.167 4.110 0.057 RESID 134 (Q): C 172.738 172.738 174.743 -2.005 RESID 134 (Q): CA 53.658 53.658 55.759 -2.101 RESID 134 (Q): CB 24.577 24.577 28.829 -4.252 RESID 134 (Q): H 7.066 7.066 7.296 -0.230 RESID 135 (D): N 118.307 118.307 122.820 -4.513 RESID 135 (D): HA 4.153 4.153 4.625 -0.472 RESID 135 (D): C 174.168 174.168 176.066 -1.898 RESID 135 (D): CA 51.528 51.528 53.456 -1.927 RESID 135 (D): CB 36.519 36.519 41.197 -4.678 RESID 135 (D): H 8.722 8.722 8.474 0.248 RESID 136 (M): N 114.437 114.437 122.935 -8.498 RESID 136 (M): HA 3.852 3.852 4.395 -0.543 RESID 136 (M): C 174.110 174.110 175.852 -1.742 RESID 136 (M): CA 54.294 54.294 55.511 -1.217 RESID 136 (M): CB 29.105 29.105 30.927 -1.822 RESID 136 (M): H 7.380 7.380 8.646 -1.266 RESID 137 (S): N 118.197 118.197 114.064 4.133 RESID 137 (S): HA 4.183 4.183 4.320 -0.137 RESID 137 (S): C 174.679 174.679 176.107 -1.428 RESID 137 (S): CA 57.691 57.691 59.097 -1.406 RESID 137 (S): CB 62.156 62.156 63.524 -1.368 RESID 137 (S): H 9.002 9.002 7.687 1.315 RESID 138 (G): N 114.627 114.627 111.876 2.751 RESID 138 (G): C 170.740 170.740 173.841 -3.101 RESID 138 (G): CA 44.014 44.014 45.757 -1.742 RESID 138 (G): H 10.464 10.464 8.478 1.986 RESID 139 (T): N 112.487 112.487 115.767 -3.280 RESID 139 (T): HA 4.316 4.316 4.636 -0.320 RESID 139 (T): C 167.706 167.706 172.985 -5.279 RESID 139 (T): CA 56.872 56.872 60.832 -3.960 RESID 139 (T): CB 68.681 68.681 71.701 -3.020 RESID 139 (T): H 8.316 8.316 7.794 0.522 RESID 140 (L): N 129.766 129.766 126.154 3.612 RESID 140 (L): HA 3.541 3.541 3.775 -0.234 RESID 140 (L): C 171.936 171.936 175.485 -3.549 RESID 140 (L): CA 50.995 50.995 53.989 -2.994 RESID 140 (L): CB 35.512 35.512 41.297 -5.785 RESID 140 (L): H 7.781 7.781 8.051 -0.270 RESID 141 (D): N 132.063 132.063 128.416 3.647 RESID 141 (D): HA 4.484 4.484 4.629 -0.145 RESID 141 (D): C 171.901 171.901 176.121 -4.220 RESID 141 (D): CA 51.431 51.431 53.637 -2.206 RESID 141 (D): CB 38.219 38.219 41.145 -2.926 RESID 141 (D): H 8.954 8.954 8.617 0.337 RESID 142 (L): N 122.475 122.475 124.541 -2.066 RESID 142 (L): HA 3.540 3.540 3.689 -0.149 RESID 142 (L): C 172.708 172.708 177.470 -4.762 RESID 142 (L): CA 53.629 53.629 56.588 -2.959 RESID 142 (L): CB 39.628 39.628 41.453 -1.825 RESID 142 (L): H 7.702 7.702 8.268 -0.566 RESID 143 (D): N 112.399 112.399 118.890 -6.491 RESID 143 (D): HA 4.718 4.718 4.390 0.328 RESID 143 (D): C 173.424 173.424 176.166 -2.742 RESID 143 (D): CA 50.882 50.882 55.619 -4.737 RESID 143 (D): CB 37.017 37.017 40.842 -3.825 RESID 143 (D): H 8.253 8.253 8.303 -0.050 RESID 144 (N): N 120.693 120.693 117.634 3.059 RESID 144 (N): HA 4.881 4.881 4.685 0.196 RESID 144 (N): C 171.019 171.019 173.371 -2.352 RESID 144 (N): CA 49.153 49.153 52.536 -3.384 RESID 144 (N): CB 37.920 37.920 39.799 -1.879 RESID 144 (N): H 7.681 7.681 7.544 0.137 RESID 145 (I): N 122.946 122.946 121.065 1.881 RESID 145 (I): HA 3.597 3.597 4.224 -0.627 RESID 145 (I): C 172.200 172.200 175.024 -2.824 RESID 145 (I): CA 57.637 57.637 59.596 -1.959 RESID 145 (I): CB 32.982 32.982 37.526 -4.545 RESID 145 (I): H 8.703 8.703 8.200 0.503 RESID 146 (D): N 125.274 125.274 125.982 -0.708 RESID 146 (D): HA 4.431 4.431 4.643 -0.212 RESID 146 (D): C 172.775 172.775 175.416 -2.641 RESID 146 (D): CA 53.026 53.026 55.472 -2.446 RESID 146 (D): CB 43.625 43.625 44.233 -0.607 RESID 146 (D): H 9.194 9.194 9.136 0.058 RESID 147 (S): N 108.415 108.415 111.724 -3.309 RESID 147 (S): HA 4.851 4.851 5.207 -0.356 RESID 147 (S): C 169.692 169.692 172.651 -2.959 RESID 147 (S): CA 54.325 54.325 57.308 -2.983 RESID 147 (S): CB 62.346 62.346 66.617 -4.271 RESID 147 (S): H 7.765 7.765 7.658 0.107 RESID 148 (I): N 109.704 109.704 116.146 -6.442 RESID 148 (I): HA 5.463 5.463 5.336 0.127 RESID 148 (I): C 171.705 171.705 174.091 -2.386 RESID 148 (I): CA 56.312 56.312 59.437 -3.125 RESID 148 (I): CB 38.556 38.556 41.324 -2.768 RESID 148 (I): H 7.831 7.831 8.664 -0.833 RESID 149 (H): N 118.204 118.204 123.135 -4.931 RESID 149 (H): HA 6.324 6.324 5.492 0.832 RESID 149 (H): C 174.039 174.039 174.478 -0.439 RESID 149 (H): CA 51.670 51.670 54.102 -2.432 RESID 149 (H): CB 33.792 33.792 34.421 -0.629 RESID 149 (H): H 9.155 9.155 9.365 -0.210 RESID 150 (F): N 116.683 116.683 121.996 -5.313 RESID 150 (F): HA 5.295 5.295 5.278 0.017 RESID 150 (F): C 172.559 172.559 174.570 -2.011 RESID 150 (F): CA 56.294 56.294 56.380 -0.086 RESID 150 (F): CB 39.053 39.053 39.975 -0.922 RESID 150 (F): H 8.623 8.623 9.198 -0.575 RESID 151 (M): N 119.683 119.683 120.450 -0.767 RESID 151 (M): HA 4.459 4.459 5.289 -0.830 RESID 151 (M): C 170.023 170.023 174.930 -4.907 RESID 151 (M): CA 51.942 51.942 54.039 -2.097 RESID 151 (M): CB 34.707 34.707 38.687 -3.980 RESID 151 (M): H 9.610 9.610 9.271 0.339 RESID 152 (Y): N 116.891 116.891 119.235 -2.344 RESID 152 (Y): HA 3.877 3.877 3.246 0.631 RESID 152 (Y): C 171.384 171.384 173.641 -2.257 RESID 152 (Y): CA 55.106 55.106 57.421 -2.315 RESID 152 (Y): CB 36.669 36.669 37.667 -0.998 RESID 152 (Y): H 6.114 6.114 8.218 -2.104 RESID 153 (A): N 121.133 121.133 123.164 -2.031 RESID 153 (A): HA 3.950 3.950 3.806 0.144 RESID 153 (A): C 173.685 173.685 175.456 -1.771 RESID 153 (A): CA 48.918 48.918 51.681 -2.763 RESID 153 (A): CB 19.782 19.782 19.607 0.175 RESID 153 (A): H 9.909 9.909 8.037 1.872 RESID 154 (N): N 114.548 114.548 115.863 -1.315 RESID 154 (N): HA 4.997 4.997 4.807 0.190 RESID 154 (N): C 173.122 173.122 173.587 -0.465 RESID 154 (N): CA 49.762 49.762 52.185 -2.423 RESID 154 (N): CB 36.515 36.515 40.897 -4.382 RESID 154 (N): H 7.961 7.961 7.680 0.281 RESID 155 (N): N 116.529 116.529 115.006 1.523 RESID 155 (N): HA 4.729 4.729 5.080 -0.351 RESID 155 (N): C 172.429 172.429 174.657 -2.228 RESID 155 (N): CA 50.297 50.297 53.205 -2.908 RESID 155 (N): CB 35.044 35.044 39.589 -4.545 RESID 155 (N): H 8.504 8.504 8.735 -0.231 RESID 156 (K): N 119.037 119.037 119.886 -0.849 RESID 156 (K): HA 4.542 4.542 4.781 -0.239 RESID 156 (K): C 173.806 173.806 175.618 -1.812 RESID 156 (K): CA 53.672 53.672 54.381 -0.709 RESID 156 (K): CB 30.240 30.240 35.426 -5.186 RESID 156 (K): H 8.163 8.163 8.474 -0.311 RESID 157 (S): N 115.687 115.687 114.167 1.520 RESID 157 (S): HA 4.846 4.846 4.563 0.283 RESID 157 (S): C 169.662 169.662 173.899 -4.237 RESID 157 (S): CA 55.522 55.522 58.707 -3.185 RESID 157 (S): CB 62.860 62.860 64.314 -1.454 RESID 157 (S): H 8.170 8.170 8.488 -0.318 RESID 158 (G): N 108.011 108.011 109.645 -1.634 RESID 158 (G): C 168.077 168.077 171.660 -3.583 RESID 158 (G): CA 43.379 43.379 45.421 -2.042 RESID 158 (G): H 6.737 6.737 8.677 -1.940 RESID 159 (K): N 116.527 116.527 121.934 -5.407 RESID 159 (K): HA 5.322 5.322 5.371 -0.049 RESID 159 (K): C 172.738 172.738 175.304 -2.566 RESID 159 (K): CA 52.823 52.823 55.054 -2.231 RESID 159 (K): CB 34.410 34.410 36.585 -2.175 RESID 159 (K): H 7.692 7.692 8.497 -0.805 RESID 160 (F): N 121.737 121.737 118.243 3.494 RESID 160 (F): HA 5.307 5.307 4.986 0.321 RESID 160 (F): C 167.848 167.848 172.308 -4.460 RESID 160 (F): CA 53.005 53.005 56.491 -3.486 RESID 160 (F): CB 38.936 38.936 42.329 -3.393 RESID 160 (F): H 8.645 8.645 8.771 -0.126 RESID 161 (V): N 119.613 119.613 114.372 5.241 RESID 161 (V): HA 5.163 5.163 5.340 -0.177 RESID 161 (V): C 170.425 170.425 174.220 -3.795 RESID 161 (V): CA 56.417 56.417 59.234 -2.817 RESID 161 (V): CB 31.741 31.741 34.486 -2.745 RESID 161 (V): H 9.139 9.139 9.154 -0.015 RESID 162 (V): N 121.100 121.100 121.845 -0.745 RESID 162 (V): HA 5.772 5.772 5.455 0.317 RESID 162 (V): C 170.672 170.672 173.879 -3.207 RESID 162 (V): CA 55.473 55.473 60.169 -4.696 RESID 162 (V): CB 33.586 33.586 36.164 -2.578 RESID 162 (V): H 8.260 8.260 8.803 -0.543 RESID 163 (D): N 119.011 119.011 124.458 -5.447 RESID 163 (D): HA 5.400 5.400 5.392 0.008 RESID 163 (D): C 172.263 172.263 174.803 -2.540 RESID 163 (D): CA 49.125 49.125 52.828 -3.703 RESID 163 (D): CB 42.234 42.234 44.600 -2.366 RESID 163 (D): H 9.062 9.062 9.323 -0.261 RESID 164 (N): N 117.226 117.226 114.962 2.264 RESID 164 (N): HA 4.477 4.477 4.590 -0.113 RESID 164 (N): C 170.700 170.700 174.636 -3.936 RESID 164 (N): CA 52.415 52.415 54.543 -2.128 RESID 164 (N): CB 35.103 35.103 36.976 -1.873 RESID 164 (N): H 9.715 9.715 9.005 0.710 RESID 165 (I): N 118.386 118.386 120.676 -2.290 RESID 165 (I): HA 5.254 5.254 4.676 0.578 RESID 165 (I): C 173.072 173.072 175.334 -2.262 RESID 165 (I): CA 58.897 58.897 62.148 -3.251 RESID 165 (I): CB 34.943 34.943 37.723 -2.780 RESID 165 (I): H 8.526 8.526 7.913 0.613 RESID 166 (K): N 127.554 127.554 125.580 1.974 RESID 166 (K): HA 4.978 4.978 5.188 -0.210 RESID 166 (K): C 170.066 170.066 174.143 -4.077 RESID 166 (K): CA 52.194 52.194 54.416 -2.222 RESID 166 (K): CB 34.833 34.833 37.046 -2.213 RESID 166 (K): H 9.791 9.791 9.215 0.576 RESID 167 (L): N 120.406 120.406 123.702 -3.296 RESID 167 (L): HA 4.620 4.620 4.726 -0.106 RESID 167 (L): C 173.552 173.552 174.765 -1.213 RESID 167 (L): CA 50.392 50.392 53.821 -3.429 RESID 167 (L): CB 40.368 40.368 45.249 -4.881 RESID 167 (L): H 8.376 8.376 8.792 -0.416 RESID 168 (I): N 116.200 116.200 119.440 -3.240 RESID 168 (I): HA 4.806 4.806 5.015 -0.209 RESID 168 (I): C 173.581 173.581 174.476 -0.895 RESID 168 (I): CA 57.129 57.129 59.260 -2.131 RESID 168 (I): CB 38.594 38.594 40.769 -2.175 RESID 168 (I): H 8.332 8.332 8.799 -0.467 RESID 169 (G): N 113.856 113.856 113.638 0.218 RESID 169 (G): C 169.165 169.165 173.409 -4.244 RESID 169 (G): CA 42.752 42.752 43.699 -0.947 RESID 169 (G): H 8.731 8.731 8.485 0.246 RESID 170 (A): N 123.523 123.523 121.953 1.570 RESID 170 (A): HA 4.104 4.104 4.653 -0.549 RESID 170 (A): C 175.017 175.017 176.108 -1.091 RESID 170 (A): CA 49.114 49.114 51.871 -2.757 RESID 170 (A): CB 16.804 16.804 20.508 -3.704 RESID 170 (A): H 8.240 8.240 8.150 0.090 RESID 171 (L): N 122.226 122.226 122.434 -0.208 RESID 171 (L): HA 4.182 4.182 4.595 -0.413 RESID 171 (L): C 174.354 174.354 176.205 -1.851 RESID 171 (L): CA 52.417 52.417 55.690 -3.273 RESID 171 (L): CB 39.826 39.826 43.084 -3.258 RESID 171 (L): H 8.044 8.044 8.317 -0.273 N HA C CA CB H RESID 5 (V): -0.919 -0.299 -1.750 -3.133 -4.170 -0.736 RESID 6 (G): -2.319 ----- -1.974 -2.824 ----- 0.335 RESID 7 (E): -2.376 -0.028 -2.164 -3.350 -2.364 -0.074 RESID 8 (K): -0.849 -0.523 -3.166 -2.498 -2.652 -0.753 RESID 9 (M): 1.724 -0.025 -2.693 -4.151 -5.104 0.011 RESID 10 (L): 3.588 -0.025 -1.702 -2.322 -3.254 0.784 RESID 11 (D): 0.666 -0.228 -3.077 -0.985 -4.403 0.383 RESID 12 (D): 3.983 -0.039 -0.535 -3.013 -4.387 -0.464 RESID 13 (F): 1.217 -0.110 -3.939 -0.078 -4.763 1.512 RESID 14 (E): -5.408 0.595 -2.580 -5.684 -4.977 -0.483 RESID 15 (G): 4.858 ----- -2.685 -3.898 ----- -0.513 RESID 16 (V): 3.203 -0.232 -2.312 -2.680 -2.241 0.087 RESID 17 (L): 1.306 -0.023 -2.271 -3.179 -3.852 0.535 RESID 18 (N): 2.248 -0.188 -2.378 -1.636 -2.256 1.051 RESID 19 (W): -0.925 -0.527 -1.407 -1.513 -5.787 -1.118 RESID 20 (G): 4.583 ----- -1.287 -4.333 ----- 0.747 RESID 21 (S): -0.524 0.538 -3.086 -0.312 -1.502 0.574 RESID 22 (Y): -2.409 0.146 -2.974 -3.034 -3.348 0.211 RESID 23 (S): -7.414 -0.395 -3.198 -1.537 -4.449 0.039 RESID 24 (G): -3.896 ----- -2.894 -3.398 ----- -0.875 RESID 25 (E): -0.569 -0.109 -2.867 -3.930 -3.256 -0.027 RESID 26 (G): 5.865 ----- -2.313 -1.739 ----- 0.085 RESID 27 (A): -0.546 -0.192 -1.774 -2.650 -3.466 -0.579 RESID 28 (K): -1.141 -0.104 -3.526 -3.005 -2.401 0.325 RESID 29 (V): -3.965 -0.009 -4.509 -2.197 -3.726 -0.206 RESID 30 (S): 0.454 0.052 -2.082 -3.228 -3.480 0.219 RESID 31 (T): -5.361 0.252 -1.794 -5.021 -2.054 -0.052 RESID 32 (K): -4.258 -0.143 -2.898 -2.247 -0.855 -0.656 RESID 33 (I): 1.606 0.246 -3.105 -3.305 -4.667 0.104 RESID 34 (V): -0.777 -0.062 -2.472 -3.121 -1.288 -0.510 RESID 35 (S): -1.462 -0.372 -3.235 -1.040 -3.185 -0.271 RESID 36 (G): 1.276 ----- -2.924 -3.543 ----- 0.928 RESID 37 (K): 11.153 -0.462 -1.544 -2.257 -2.863 0.591 RESID 38 (T): -0.769 -0.340 -2.733 -3.653 -3.659 -0.769 RESID 39 (G): ----- ----- -2.141 -2.271 ----- ----- RESID 40 (N): 6.179 -0.041 -1.871 -3.255 -2.982 2.032 RESID 41 (G): 3.649 ----- -5.570 -2.887 ----- 0.714 RESID 42 (M): -0.380 -0.286 -2.618 -1.874 -2.797 -0.582 RESID 43 (E): 1.971 -0.401 -1.532 -3.093 -3.250 0.222 RESID 44 (V): 5.522 -0.492 -1.379 -1.221 -6.688 0.240 RESID 45 (S): -4.045 0.274 -2.011 -3.586 -3.420 -0.219 RESID 46 (Y): -0.897 0.468 -3.754 -3.789 -3.657 -0.611 RESID 47 (T): -1.638 0.019 -2.409 -3.468 -0.613 0.019 RESID 48 (G): 0.125 ----- -2.852 -1.947 ----- -0.372 RESID 49 (T): -5.360 0.008 -3.503 -3.906 -1.191 -0.374 RESID 50 (T): 1.631 -0.344 -2.529 -0.641 -2.770 0.110 RESID 51 (D): 0.176 -0.026 -3.506 -1.669 -3.411 0.291 RESID 52 (G): -1.117 ----- -3.025 -3.017 ----- -0.171 RESID 53 (Y): -4.838 0.040 -4.124 -3.601 -1.899 -1.306 RESID 54 (W): -4.889 -0.301 -3.561 -4.015 -2.954 -1.680 RESID 55 (G): 2.310 ----- -3.916 -2.917 ----- -0.263 RESID 56 (T): -1.324 0.734 -2.515 -4.113 -2.632 0.523 RESID 57 (V): -1.443 0.536 -5.104 -4.945 -2.010 0.075 RESID 58 (Y): 3.603 -0.004 -1.897 -4.882 -6.481 -0.427 RESID 59 (S): 2.215 -0.455 -3.209 -1.166 -4.154 -0.062 RESID 60 (L): -1.816 -0.637 -2.096 -3.382 -3.357 -0.315 RESID 61 (P): ----- -0.034 -2.996 -2.631 -3.264 ----- RESID 62 (D): -3.815 -0.142 -3.110 -3.685 -2.042 -1.242 RESID 63 (G): 1.859 ----- -2.258 -1.577 ----- -0.172 RESID 64 (D): -6.048 0.234 -0.768 -2.421 -3.977 -0.142 RESID 65 (W): 5.328 0.091 -2.208 -3.078 -2.502 1.191 RESID 66 (S): -1.618 0.092 ----- -0.042 -1.794 0.407 RESID 67 (K): ----- ----- -4.762 ----- ----- ----- RESID 68 (W): 2.345 0.477 -4.863 -4.429 6.899 0.208 RESID 69 (L): ----- ----- -0.618 -0.414 1.318 ----- RESID 70 (K): 1.333 -0.397 -5.226 -3.873 -1.429 0.139 RESID 71 (I): -0.343 0.293 -4.577 -3.668 -2.866 -0.776 RESID 72 (S): 2.533 0.342 -2.964 -4.342 -1.696 0.266 RESID 73 (F): -2.864 -0.478 -3.233 -1.827 -3.183 -0.316 RESID 74 (D): 0.303 0.186 -1.499 -3.429 -3.863 -0.158 RESID 75 (I): -0.771 0.816 -2.012 -2.157 -0.998 0.492 RESID 76 (K): -1.154 -0.108 -2.339 -1.177 -3.842 -0.385 RESID 77 (S): 1.394 0.085 -2.649 -3.801 -2.291 0.464 RESID 78 (V): 4.809 -0.314 -2.665 -2.003 -3.090 -0.430 RESID 79 (D): -1.291 -0.136 -3.040 -2.685 -3.261 0.243 RESID 80 (G): 0.402 ----- -3.054 -3.219 ----- 0.330 RESID 81 (S): 1.392 -0.312 -2.812 -1.177 -2.813 0.383 RESID 82 (A): 3.180 0.395 -3.778 -3.158 -2.279 0.201 RESID 83 (N): 1.937 0.309 -3.829 -3.325 -0.512 0.266 RESID 84 (E): 0.849 -0.403 -4.448 -0.771 -2.630 -0.510 RESID 85 (I): -2.302 -0.260 -1.850 -0.742 -1.749 -0.076 RESID 86 (R): -5.286 0.391 -3.980 -1.348 -0.796 0.271 RESID 87 (F): -3.443 -0.260 -4.810 -3.406 -0.136 -0.014 RESID 88 (M): 7.547 -0.334 -3.807 -4.047 -0.781 -0.619 RESID 89 (I): 0.434 -0.813 -3.262 -2.063 -3.130 -0.368 RESID 90 (A): -1.204 ----- -0.764 -3.308 -3.095 -0.581 RESID 91 (E): -3.602 -0.155 -3.314 -2.987 -1.707 -0.206 RESID 92 (K): -3.403 -0.086 -2.236 -1.583 -2.323 -0.544 RESID 93 (S): -2.918 -0.524 -1.250 -4.928 -2.382 -0.760 RESID 94 (I): -0.707 0.116 -2.647 -2.259 -2.341 0.484 RESID 95 (N): -2.087 0.121 -2.535 -4.053 -1.921 0.095 RESID 96 (G): 0.219 ----- -3.357 -2.788 ----- -0.409 RESID 97 (V): -0.646 -0.235 -2.869 -2.654 -3.825 0.045 RESID 98 (G): -2.038 ----- -3.586 -2.733 ----- -0.056 RESID 99 (D): -4.849 -0.416 -2.592 -3.126 -5.704 0.369 RESID 100 (G): 1.879 ----- -5.919 -4.269 ----- -0.361 RESID 101 (E): -0.864 -0.130 -2.148 -0.870 -0.244 0.023 RESID 102 (H): 6.184 -0.167 -0.342 -1.131 0.418 1.750 RESID 103 (W): 4.299 -0.666 -1.849 -2.018 -4.226 0.020 RESID 104 (V): -2.593 0.163 -0.469 -2.752 -1.032 0.348 RESID 105 (Y): -1.458 -0.398 -1.347 -0.659 0.337 -0.161 RESID 106 (S): -0.685 -0.358 -2.859 -0.308 -4.038 -0.833 RESID 107 (I): 0.212 0.120 -2.084 -2.269 -1.012 0.001 RESID 108 (T): 5.058 -0.313 -3.238 -2.111 -2.237 0.566 RESID 109 (P): ----- -0.211 -4.303 -2.770 -2.667 ----- RESID 110 (D): 6.000 0.113 -2.792 -3.395 -4.022 0.727 RESID 111 (S): -2.732 -0.143 -1.788 -1.284 -2.671 -0.203 RESID 112 (S): 1.686 0.197 -3.437 -3.262 -2.295 0.332 RESID 113 (W): -2.974 -0.204 -2.523 -1.468 -2.957 -0.366 RESID 114 (K): -0.422 -0.168 -3.195 -1.700 -1.583 -0.386 RESID 115 (T): 1.471 0.393 -2.487 -2.939 -2.692 -0.065 RESID 116 (I): 4.050 -0.283 -4.034 -2.035 -1.020 0.337 RESID 117 (E): -0.912 -0.101 -2.652 -4.226 -0.860 -0.040 RESID 118 (I): 1.871 -0.467 -2.808 -2.263 -4.697 0.619 RESID 119 (P): ----- -0.313 -1.210 -3.801 -2.880 ----- RESID 120 (F): 9.973 0.635 -1.540 -1.974 -1.677 -0.041 RESID 121 (S): -4.868 0.087 -1.784 -3.059 -2.720 0.165 RESID 122 (S): 1.376 0.385 -1.949 -1.948 -1.715 0.540 RESID 123 (F): -1.114 -0.198 -2.301 -1.362 -1.847 -0.180 RESID 124 (R): -0.048 0.085 -2.674 -3.141 -2.895 -0.321 RESID 125 (R): 4.297 -0.716 -2.634 -1.360 -3.792 -0.284 RESID 126 (R): -0.819 -0.380 -1.350 -1.675 -1.190 -0.261 RESID 127 (L): 3.042 -0.088 -1.222 -2.511 -0.742 0.267 RESID 128 (D): -2.606 -0.225 -3.236 -1.975 -5.308 0.719 RESID 129 (Y): -0.733 -0.511 -3.515 -2.020 -0.232 -0.887 RESID 130 (Q): -3.277 -0.734 -3.378 -3.418 -0.636 -1.733 RESID 132 (P): ----- -0.009 -1.795 -2.346 -2.886 ----- RESID 133 (G): -0.180 ----- -3.505 -2.523 ----- 0.177 RESID 134 (Q): -3.690 0.057 -2.005 -2.101 -4.252 -0.230 RESID 135 (D): -4.513 -0.472 -1.898 -1.927 -4.678 0.248 RESID 136 (M): -8.498 -0.543 -1.742 -1.217 -1.822 -1.266 RESID 137 (S): 4.133 -0.137 -1.428 -1.406 -1.368 1.315 RESID 138 (G): 2.751 ----- -3.101 -1.742 ----- 1.986 RESID 139 (T): -3.280 -0.320 -5.279 -3.960 -3.020 0.522 RESID 140 (L): 3.612 -0.234 -3.549 -2.994 -5.785 -0.270 RESID 141 (D): 3.647 -0.145 -4.220 -2.206 -2.926 0.337 RESID 142 (L): -2.066 -0.149 -4.762 -2.959 -1.825 -0.566 RESID 143 (D): -6.491 0.328 -2.742 -4.737 -3.825 -0.050 RESID 144 (N): 3.059 0.196 -2.352 -3.384 -1.879 0.137 RESID 145 (I): 1.881 -0.627 -2.824 -1.959 -4.545 0.503 RESID 146 (D): -0.708 -0.212 -2.641 -2.446 -0.607 0.058 RESID 147 (S): -3.309 -0.356 -2.959 -2.983 -4.271 0.107 RESID 148 (I): -6.442 0.127 -2.386 -3.125 -2.768 -0.833 RESID 149 (H): -4.931 0.832 -0.439 -2.432 -0.629 -0.210 RESID 150 (F): -5.313 0.017 -2.011 -0.086 -0.922 -0.575 RESID 151 (M): -0.767 -0.830 -4.907 -2.097 -3.980 0.339 RESID 152 (Y): -2.344 0.631 -2.257 -2.315 -0.998 -2.104 RESID 153 (A): -2.031 0.144 -1.771 -2.763 0.175 1.872 RESID 154 (N): -1.315 0.190 -0.465 -2.423 -4.382 0.281 RESID 155 (N): 1.523 -0.351 -2.228 -2.908 -4.545 -0.231 RESID 156 (K): -0.849 -0.239 -1.812 -0.709 -5.186 -0.311 RESID 157 (S): 1.520 0.283 -4.237 -3.185 -1.454 -0.318 RESID 158 (G): -1.634 ----- -3.583 -2.042 ----- -1.940 RESID 159 (K): -5.407 -0.049 -2.566 -2.231 -2.175 -0.805 RESID 160 (F): 3.494 0.321 -4.460 -3.486 -3.393 -0.126 RESID 161 (V): 5.241 -0.177 -3.795 -2.817 -2.745 -0.015 RESID 162 (V): -0.745 0.317 -3.207 -4.696 -2.578 -0.543 RESID 163 (D): -5.447 0.008 -2.540 -3.703 -2.366 -0.261 RESID 164 (N): 2.264 -0.113 -3.936 -2.128 -1.873 0.710 RESID 165 (I): -2.290 0.578 -2.262 -3.251 -2.780 0.613 RESID 166 (K): 1.974 -0.210 -4.077 -2.222 -2.213 0.576 RESID 167 (L): -3.296 -0.106 -1.213 -3.429 -4.881 -0.416 RESID 168 (I): -3.240 -0.209 -0.895 -2.131 -2.175 -0.467 RESID 169 (G): 0.218 ----- -4.244 -0.947 ----- 0.246 RESID 170 (A): 1.570 -0.549 -1.091 -2.757 -3.704 0.090 RESID 171 (L): -0.208 -0.413 -1.851 -3.273 -3.258 -0.273 DATA CS_STAT_INFO N RMS: 3.398 ppm Count: 160 Average Difference: 0.218 +/- 3.401 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 184 Average Difference: 0.099 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 2.938 ppm Count: 166 Average Difference: 2.723 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 2.857 ppm Count: 166 Average Difference: 2.631 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 3.116 ppm Count: 146 Average Difference: 2.637 +/- 1.665 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 160 Average Difference: 0.023 +/- 0.656 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 118.911 118.911 123.194 -4.283 RESID 2 (A): HA 4.038 4.038 4.781 -0.743 RESID 2 (A): C 173.886 173.886 177.816 -3.930 RESID 2 (A): CA 48.021 48.021 52.903 -4.882 RESID 2 (A): CB 19.688 19.688 19.299 0.389 RESID 2 (A): H 9.493 9.493 8.627 0.866 RESID 5 (V): N 119.415 119.415 119.044 0.371 RESID 5 (V): HA 4.069 4.069 4.199 -0.130 RESID 5 (V): C 173.798 173.798 176.108 -2.310 RESID 5 (V): CA 59.682 59.682 62.178 -2.496 RESID 5 (V): CB 29.997 29.997 33.608 -3.611 RESID 5 (V): H 7.656 7.656 8.131 -0.475 RESID 6 (G): N 112.487 112.487 108.029 4.458 RESID 6 (G): C 170.516 170.516 172.963 -2.447 RESID 6 (G): CA 43.067 43.067 43.917 -0.850 RESID 6 (G): H 8.680 8.680 7.773 0.907 RESID 7 (E): N 117.326 117.326 119.693 -2.367 RESID 7 (E): HA 5.244 5.244 4.392 0.852 RESID 7 (E): C 172.529 172.529 175.485 -2.956 RESID 7 (E): CA 52.023 52.023 55.910 -3.887 RESID 7 (E): CB 31.125 31.125 30.597 0.528 RESID 7 (E): H 7.947 7.947 8.311 -0.364 RESID 8 (K): N 122.590 122.590 125.608 -3.018 RESID 8 (K): HA 4.168 4.168 4.657 -0.489 RESID 8 (K): C 171.730 171.730 174.914 -3.184 RESID 8 (K): CA 52.385 52.385 54.825 -2.440 RESID 8 (K): CB 32.800 32.800 35.115 -2.315 RESID 8 (K): H 8.231 8.231 8.720 -0.489 RESID 9 (M): N 128.561 128.561 123.886 4.675 RESID 9 (M): HA 4.307 4.307 4.498 -0.191 RESID 9 (M): C 172.803 172.803 175.439 -2.636 RESID 9 (M): CA 52.889 52.889 55.254 -2.365 RESID 9 (M): CB 27.937 27.937 32.380 -4.443 RESID 9 (M): H 8.911 8.911 8.811 0.100 RESID 10 (L): N 129.819 129.819 123.969 5.850 RESID 10 (L): HA 4.529 4.529 4.652 -0.123 RESID 10 (L): C 174.825 174.825 176.050 -1.225 RESID 10 (L): CA 53.397 53.397 55.022 -1.625 RESID 10 (L): CB 40.054 40.054 44.368 -4.314 RESID 10 (L): H 9.648 9.648 8.241 1.407 RESID 11 (D): N 115.392 115.392 116.865 -1.473 RESID 11 (D): HA 4.544 4.544 4.913 -0.369 RESID 11 (D): C 170.600 170.600 174.207 -3.607 RESID 11 (D): CA 53.030 53.030 53.974 -0.944 RESID 11 (D): CB 39.845 39.845 43.743 -3.898 RESID 11 (D): H 7.998 7.998 8.240 -0.242 RESID 12 (D): N 124.013 124.013 124.350 -0.337 RESID 12 (D): HA 4.660 4.660 4.952 -0.292 RESID 12 (D): C 174.882 174.882 176.566 -1.684 RESID 12 (D): CA 50.115 50.115 53.578 -3.462 RESID 12 (D): CB 37.821 37.821 41.244 -3.423 RESID 12 (D): H 7.883 7.883 8.710 -0.827 RESID 13 (F): N 117.201 117.201 115.153 2.048 RESID 13 (F): HA 4.053 4.053 4.312 -0.259 RESID 13 (F): C 171.859 171.859 175.795 -3.936 RESID 13 (F): CA 58.666 58.666 59.418 -0.752 RESID 13 (F): CB 31.854 31.854 36.934 -5.080 RESID 13 (F): H 9.163 9.163 7.952 1.211 RESID 14 (E): N 112.860 112.860 120.135 -7.275 RESID 14 (E): HA 4.851 4.851 4.438 0.413 RESID 14 (E): C 175.090 175.090 177.091 -2.001 RESID 14 (E): CA 51.695 51.695 56.243 -4.548 RESID 14 (E): CB 24.660 24.660 27.758 -3.098 RESID 14 (E): H 7.999 7.999 8.734 -0.735 RESID 15 (G): N 110.114 110.114 107.510 2.604 RESID 15 (G): C 171.456 171.456 173.072 -1.616 RESID 15 (G): CA 41.552 41.552 44.854 -3.302 RESID 15 (G): H 7.933 7.933 7.665 0.268 RESID 16 (V): N 121.850 121.850 120.002 1.848 RESID 16 (V): HA 4.038 4.038 4.086 -0.048 RESID 16 (V): C 172.975 172.975 175.968 -2.993 RESID 16 (V): CA 59.093 59.093 62.689 -3.596 RESID 16 (V): CB 29.945 29.945 33.060 -3.115 RESID 16 (V): H 8.122 8.122 8.120 0.002 RESID 17 (L): N 124.314 124.314 127.457 -3.143 RESID 17 (L): HA 4.663 4.663 4.528 0.135 RESID 17 (L): C 174.567 174.567 176.988 -2.421 RESID 17 (L): CA 52.524 52.524 55.664 -3.140 RESID 17 (L): CB 38.660 38.660 42.446 -3.786 RESID 17 (L): H 8.406 8.406 8.396 0.010 RESID 18 (N): N 127.412 127.412 122.252 5.160 RESID 18 (N): HA 4.871 4.871 4.786 0.085 RESID 18 (N): C 171.344 171.344 173.654 -2.310 RESID 18 (N): CA 50.842 50.842 52.553 -1.710 RESID 18 (N): CB 36.763 36.763 39.205 -2.442 RESID 18 (N): H 9.816 9.816 8.720 1.096 RESID 19 (W): N 119.781 119.781 119.760 0.021 RESID 19 (W): HA 4.839 4.839 5.480 -0.641 RESID 19 (W): C 174.849 174.849 176.424 -1.575 RESID 19 (W): CA 55.103 55.103 56.524 -1.421 RESID 19 (W): CB 27.089 27.089 31.787 -4.698 RESID 19 (W): H 6.885 6.885 7.873 -0.988 RESID 20 (G): N 113.314 113.314 108.332 4.982 RESID 20 (G): C 171.151 171.151 172.488 -1.337 RESID 20 (G): CA 40.888 40.888 44.885 -3.997 RESID 20 (G): H 9.462 9.462 8.887 0.575 RESID 21 (S): N 115.038 115.038 115.735 -0.697 RESID 21 (S): HA 5.475 5.475 5.328 0.147 RESID 21 (S): C 170.160 170.160 173.229 -3.069 RESID 21 (S): CA 55.822 55.822 57.261 -1.439 RESID 21 (S): CB 63.809 63.809 67.147 -3.338 RESID 21 (S): H 8.859 8.859 8.391 0.468 RESID 22 (Y): N 118.021 118.021 119.103 -1.082 RESID 22 (Y): HA 5.101 5.101 5.062 0.039 RESID 22 (Y): C 170.458 170.458 173.422 -2.964 RESID 22 (Y): CA 53.421 53.421 56.598 -3.177 RESID 22 (Y): CB 37.562 37.562 40.977 -3.415 RESID 22 (Y): H 8.649 8.649 8.643 0.006 RESID 23 (S): N 109.482 109.482 115.639 -6.157 RESID 23 (S): HA 4.678 4.678 5.261 -0.583 RESID 23 (S): C 169.706 169.706 172.760 -3.054 RESID 23 (S): CA 55.522 55.522 56.719 -1.197 RESID 23 (S): CB 62.032 62.032 66.453 -4.421 RESID 23 (S): H 8.313 8.313 8.622 -0.309 RESID 24 (G): N 103.259 103.259 107.072 -3.813 RESID 24 (G): C 170.001 170.001 172.700 -2.699 RESID 24 (G): CA 42.577 42.577 45.283 -2.706 RESID 24 (G): H 7.126 7.126 7.790 -0.664 RESID 25 (E): N 116.189 116.189 118.692 -2.503 RESID 25 (E): HA 3.900 3.900 3.883 0.017 RESID 25 (E): C 173.537 173.537 177.072 -3.535 RESID 25 (E): CA 53.365 53.365 56.663 -3.298 RESID 25 (E): CB 24.862 24.862 27.954 -3.092 RESID 25 (E): H 8.893 8.893 8.928 -0.035 RESID 26 (G): N 106.643 106.643 103.368 3.275 RESID 26 (G): C 171.415 171.415 173.645 -2.230 RESID 26 (G): CA 42.936 42.936 44.832 -1.896 RESID 26 (G): H 8.354 8.354 8.412 -0.058 RESID 27 (A): N 123.381 123.381 123.689 -0.308 RESID 27 (A): HA 4.460 4.460 4.638 -0.178 RESID 27 (A): C 174.027 174.027 176.272 -2.245 RESID 27 (A): CA 49.327 49.327 51.706 -2.379 RESID 27 (A): CB 17.239 17.239 21.005 -3.766 RESID 27 (A): H 6.985 6.985 7.301 -0.316 RESID 28 (K): N 117.403 117.403 118.512 -1.109 RESID 28 (K): HA 4.670 4.670 4.839 -0.169 RESID 28 (K): C 171.111 171.111 174.990 -3.879 RESID 28 (K): CA 52.179 52.179 55.382 -3.203 RESID 28 (K): CB 34.430 34.430 37.539 -3.109 RESID 28 (K): H 8.514 8.514 8.568 -0.054 RESID 29 (V): N 117.856 117.856 120.332 -2.476 RESID 29 (V): HA 5.059 5.059 4.026 1.033 RESID 29 (V): C 169.490 169.490 174.933 -5.443 RESID 29 (V): CA 56.865 56.865 61.055 -4.190 RESID 29 (V): CB 31.220 31.220 34.024 -2.804 RESID 29 (V): H 8.222 8.222 8.459 -0.237 RESID 30 (S): N 120.606 120.606 121.655 -1.049 RESID 30 (S): HA 4.782 4.782 4.597 0.185 RESID 30 (S): C 170.056 170.056 172.748 -2.692 RESID 30 (S): CA 54.210 54.210 57.210 -3.000 RESID 30 (S): CB 62.973 62.973 64.295 -1.322 RESID 30 (S): H 8.616 8.616 7.946 0.670 RESID 31 (T): N 112.519 112.519 121.446 -8.927 RESID 31 (T): HA 5.458 5.458 5.041 0.417 RESID 31 (T): C 171.658 171.658 173.529 -1.871 RESID 31 (T): CA 55.997 55.997 60.795 -4.798 RESID 31 (T): CB 69.505 69.505 71.045 -1.540 RESID 31 (T): H 8.289 8.289 8.299 -0.010 RESID 32 (K): N 119.281 119.281 122.384 -3.103 RESID 32 (K): HA 4.516 4.516 4.616 -0.100 RESID 32 (K): C 171.474 171.474 174.568 -3.094 RESID 32 (K): CA 52.702 52.702 55.038 -2.336 RESID 32 (K): CB 33.801 33.801 34.138 -0.337 RESID 32 (K): H 8.338 8.338 8.562 -0.224 RESID 33 (I): N 124.191 124.191 122.219 1.972 RESID 33 (I): HA 4.784 4.784 4.968 -0.184 RESID 33 (I): C 173.484 173.484 176.056 -2.572 RESID 33 (I): CA 57.117 57.117 59.552 -2.435 RESID 33 (I): CB 33.215 33.215 38.099 -4.884 RESID 33 (I): H 8.600 8.600 8.378 0.222 RESID 34 (V): N 121.673 121.673 122.145 -0.472 RESID 34 (V): HA 4.634 4.634 4.615 0.019 RESID 34 (V): C 172.431 172.431 174.391 -1.960 RESID 34 (V): CA 56.386 56.386 58.948 -2.562 RESID 34 (V): CB 33.771 33.771 34.316 -0.544 RESID 34 (V): H 8.290 8.290 8.882 -0.592 RESID 35 (S): N 115.567 115.567 117.018 -1.451 RESID 35 (S): HA 4.383 4.383 4.782 -0.399 RESID 35 (S): C 171.802 171.802 174.584 -2.782 RESID 35 (S): CA 58.272 58.272 59.078 -0.806 RESID 35 (S): CB 60.316 60.316 63.961 -3.645 RESID 35 (S): H 8.211 8.211 8.537 -0.326 RESID 36 (G): N 113.901 113.901 110.521 3.380 RESID 36 (G): C 170.141 170.141 173.048 -2.907 RESID 36 (G): CA 40.427 40.427 43.854 -3.427 RESID 36 (G): H 9.139 9.139 8.284 0.855 RESID 37 (K): N 129.295 129.295 117.407 11.888 RESID 37 (K): HA 3.157 3.157 3.759 -0.602 RESID 37 (K): C 174.767 174.767 176.309 -1.542 RESID 37 (K): CA 55.258 55.258 56.811 -1.553 RESID 37 (K): CB 29.133 29.133 32.080 -2.947 RESID 37 (K): H 8.397 8.397 7.554 0.843 RESID 38 (T): N 109.702 109.702 111.323 -1.621 RESID 38 (T): HA 4.187 4.187 4.516 -0.329 RESID 38 (T): C 171.554 171.554 174.445 -2.891 RESID 38 (T): CA 56.978 56.978 60.807 -3.829 RESID 38 (T): CB 67.587 67.587 71.968 -4.381 RESID 38 (T): H 7.329 7.329 8.221 -0.892 RESID 39 (G): C 172.157 172.157 173.855 -1.698 RESID 39 (G): CA 43.730 43.730 46.499 -2.769 RESID 40 (N): N 129.447 129.447 122.873 6.574 RESID 40 (N): HA 5.328 5.328 5.172 0.156 RESID 40 (N): C 173.472 173.472 175.632 -2.160 RESID 40 (N): CA 50.075 50.075 52.211 -2.136 RESID 40 (N): CB 37.921 37.921 40.793 -2.872 RESID 40 (N): H 10.806 10.806 8.602 2.204 RESID 41 (G): N 111.071 111.071 107.139 3.932 RESID 41 (G): C 166.402 166.402 172.101 -5.699 RESID 41 (G): CA 41.543 41.543 43.612 -2.069 RESID 41 (G): H 9.527 9.527 8.791 0.736 RESID 42 (M): N 118.852 118.852 121.975 -3.123 RESID 42 (M): HA 4.664 4.664 4.623 0.041 RESID 42 (M): C 170.893 170.893 174.020 -3.127 RESID 42 (M): CA 51.269 51.269 54.566 -3.296 RESID 42 (M): CB 33.077 33.077 34.184 -1.107 RESID 42 (M): H 7.365 7.365 8.012 -0.647 RESID 43 (E): N 128.010 128.010 128.299 -0.289 RESID 43 (E): HA 4.660 4.660 4.803 -0.143 RESID 43 (E): C 172.450 172.450 174.474 -2.024 RESID 43 (E): CA 51.351 51.351 54.707 -3.356 RESID 43 (E): CB 30.098 30.098 32.691 -2.593 RESID 43 (E): H 9.209 9.209 8.583 0.626 RESID 44 (V): N 131.323 131.323 125.740 5.583 RESID 44 (V): HA 4.158 4.158 4.602 -0.444 RESID 44 (V): C 171.459 171.459 174.375 -2.916 RESID 44 (V): CA 58.082 58.082 59.581 -1.499 RESID 44 (V): CB 28.634 28.634 33.585 -4.951 RESID 44 (V): H 8.875 8.875 8.770 0.105 RESID 45 (S): N 120.580 120.580 118.456 2.124 RESID 45 (S): HA 4.765 4.765 4.683 0.082 RESID 45 (S): C 170.275 170.275 173.147 -2.872 RESID 45 (S): CA 53.422 53.422 56.294 -2.872 RESID 45 (S): CB 61.255 61.255 63.856 -2.602 RESID 45 (S): H 8.367 8.367 8.398 -0.031 RESID 46 (Y): N 123.307 123.307 126.772 -3.465 RESID 46 (Y): HA 5.102 5.102 4.341 0.761 RESID 46 (Y): C 171.426 171.426 175.471 -4.045 RESID 46 (Y): CA 52.054 52.054 57.042 -4.988 RESID 46 (Y): CB 37.217 37.217 40.520 -3.303 RESID 46 (Y): H 8.334 8.334 8.964 -0.630 RESID 47 (T): N 118.464 118.464 120.039 -1.575 RESID 47 (T): HA 4.588 4.588 4.697 -0.109 RESID 47 (T): C 171.383 171.383 173.866 -2.483 RESID 47 (T): CA 57.858 57.858 61.424 -3.566 RESID 47 (T): CB 68.591 68.591 69.835 -1.244 RESID 47 (T): H 8.787 8.787 8.623 0.164 RESID 48 (G): N 112.382 112.382 113.345 -0.963 RESID 48 (G): C 170.390 170.390 173.226 -2.836 RESID 48 (G): CA 42.053 42.053 44.582 -2.529 RESID 48 (G): H 7.539 7.539 8.093 -0.554 RESID 49 (T): N 106.661 106.661 111.872 -5.211 RESID 49 (T): HA 4.706 4.706 4.597 0.109 RESID 49 (T): C 172.345 172.345 174.866 -2.521 RESID 49 (T): CA 57.111 57.111 60.214 -3.103 RESID 49 (T): CB 69.501 69.501 71.577 -2.076 RESID 49 (T): H 7.897 7.897 7.558 0.339 RESID 50 (T): N 118.387 118.387 113.686 4.701 RESID 50 (T): HA 3.909 3.909 4.176 -0.267 RESID 50 (T): C 172.491 172.491 175.017 -2.526 RESID 50 (T): CA 64.451 64.451 64.836 -0.385 RESID 50 (T): CB 66.225 66.225 68.853 -2.628 RESID 50 (T): H 8.739 8.739 8.524 0.215 RESID 51 (D): N 117.881 117.881 117.761 0.120 RESID 51 (D): HA 4.800 4.800 4.792 0.008 RESID 51 (D): C 172.713 172.713 176.450 -3.737 RESID 51 (D): CA 52.027 52.027 54.190 -2.163 RESID 51 (D): CB 38.434 38.434 41.940 -3.506 RESID 51 (D): H 8.562 8.562 8.173 0.389 RESID 52 (G): N 107.214 107.214 108.589 -1.375 RESID 52 (G): C 169.555 169.555 173.251 -3.696 RESID 52 (G): CA 42.765 42.765 45.374 -2.609 RESID 52 (G): H 7.486 7.486 7.596 -0.110 RESID 53 (Y): N 112.696 112.696 114.494 -1.798 RESID 53 (Y): HA 3.384 3.384 4.105 -0.721 RESID 53 (Y): C 168.920 168.920 172.917 -3.997 RESID 53 (Y): CA 51.826 51.826 56.083 -4.257 RESID 53 (Y): CB 38.843 38.843 40.665 -1.822 RESID 53 (Y): H 6.745 6.745 7.828 -1.083 RESID 54 (W): N 112.565 112.565 118.312 -5.747 RESID 54 (W): HA 5.176 5.176 6.023 -0.847 RESID 54 (W): C 170.886 170.886 174.854 -3.968 RESID 54 (W): CA 52.083 52.083 55.670 -3.587 RESID 54 (W): CB 29.623 29.623 33.554 -3.931 RESID 54 (W): H 6.210 6.210 8.332 -2.122 RESID 55 (G): N 108.401 108.401 106.468 1.933 RESID 55 (G): C 167.661 167.661 171.690 -4.029 RESID 55 (G): CA 43.201 43.201 45.926 -2.725 RESID 55 (G): H 8.512 8.512 8.700 -0.188 RESID 56 (T): N 113.411 113.411 116.783 -3.372 RESID 56 (T): HA 5.692 5.692 5.098 0.594 RESID 56 (T): C 170.091 170.091 173.198 -3.107 RESID 56 (T): CA 56.843 56.843 62.417 -5.574 RESID 56 (T): CB 68.755 68.755 72.489 -3.734 RESID 56 (T): H 9.346 9.346 8.405 0.941 RESID 57 (V): N 123.444 123.444 124.587 -1.143 RESID 57 (V): HA 5.286 5.286 4.979 0.307 RESID 57 (V): C 168.948 168.948 173.802 -4.854 RESID 57 (V): CA 55.687 55.687 60.888 -5.200 RESID 57 (V): CB 33.066 33.066 35.998 -2.932 RESID 57 (V): H 8.773 8.773 9.323 -0.550 RESID 58 (Y): N 130.962 130.962 126.278 4.684 RESID 58 (Y): HA 4.399 4.399 4.535 -0.136 RESID 58 (Y): C 171.811 171.811 173.624 -1.813 RESID 58 (Y): CA 50.946 50.946 55.891 -4.945 RESID 58 (Y): CB 34.494 34.494 41.303 -6.809 RESID 58 (Y): H 8.446 8.446 8.957 -0.511 RESID 59 (S): N 122.943 122.943 122.301 0.642 RESID 59 (S): HA 4.106 4.106 4.623 -0.517 RESID 59 (S): C 170.628 170.628 173.320 -2.692 RESID 59 (S): CA 55.201 55.201 57.585 -2.384 RESID 59 (S): CB 59.629 59.629 63.863 -4.234 RESID 59 (S): H 8.134 8.134 8.177 -0.043 RESID 60 (L): N 127.052 127.052 128.846 -1.794 RESID 60 (L): HA 3.962 3.962 4.804 -0.842 RESID 60 (L): C 174.212 174.212 176.355 -2.143 RESID 60 (L): CA 49.918 49.918 52.876 -2.958 RESID 60 (L): CB 39.095 39.095 42.042 -2.947 RESID 60 (L): H 7.663 7.663 8.093 -0.430 RESID 61 (P): HA 4.356 4.356 4.477 -0.121 RESID 61 (P): C 173.235 173.235 176.022 -2.787 RESID 61 (P): CA 61.138 61.138 64.247 -3.109 RESID 61 (P): CB 29.071 29.071 32.028 -2.957 RESID 62 (D): N 115.716 115.716 117.421 -1.705 RESID 62 (D): HA 4.601 4.601 4.759 -0.158 RESID 62 (D): C 172.630 172.630 176.654 -4.024 RESID 62 (D): CA 50.488 50.488 53.267 -2.779 RESID 62 (D): CB 39.854 39.854 39.993 -0.139 RESID 62 (D): H 6.803 6.803 8.065 -1.262 RESID 63 (G): N 112.661 112.661 109.256 3.405 RESID 63 (G): C 170.109 170.109 172.430 -2.321 RESID 63 (G): CA 42.805 42.805 44.676 -1.871 RESID 63 (G): H 8.317 8.317 8.677 -0.360 RESID 64 (D): N 114.863 114.863 119.755 -4.892 RESID 64 (D): HA 5.097 5.097 4.866 0.231 RESID 64 (D): C 174.212 174.212 175.766 -1.554 RESID 64 (D): CA 49.918 49.918 51.549 -1.631 RESID 64 (D): CB 36.885 36.885 40.494 -3.609 RESID 64 (D): H 7.648 7.648 7.627 0.021 RESID 65 (W): N 130.890 130.890 119.886 11.004 RESID 65 (W): HA 5.181 5.181 4.885 0.296 RESID 65 (W): C 173.655 173.655 176.470 -2.815 RESID 65 (W): CA 51.834 51.834 56.292 -4.458 RESID 65 (W): CB 26.485 26.485 29.605 -3.120 RESID 65 (W): H 9.555 9.555 7.963 1.592 RESID 66 (S): N 113.932 113.932 112.270 1.662 RESID 66 (S): HA 3.824 3.824 4.131 -0.307 RESID 66 (S): CA 59.471 59.471 59.950 -0.479 RESID 66 (S): CB 60.352 60.352 62.716 -2.364 RESID 66 (S): H 8.376 8.376 7.753 0.623 RESID 67 (K): C 172.533 172.533 175.631 -3.098 RESID 68 (W): N 121.153 121.153 118.206 2.947 RESID 68 (W): HA 4.920 4.920 4.726 0.194 RESID 68 (W): C 171.727 171.727 175.080 -3.353 RESID 68 (W): CA 53.278 53.278 56.938 -3.660 RESID 68 (W): CB 33.263 33.263 30.345 2.918 RESID 68 (W): H 7.864 7.864 7.861 0.003 RESID 69 (L): C 175.012 175.012 176.082 -1.070 RESID 69 (L): CA 53.408 53.408 53.697 -0.289 RESID 69 (L): CB 43.978 43.978 45.964 -1.986 RESID 70 (K): N 117.211 117.211 118.669 -1.458 RESID 70 (K): HA 4.200 4.200 4.813 -0.613 RESID 70 (K): C 169.739 169.739 174.971 -5.232 RESID 70 (K): CA 50.494 50.494 54.620 -4.126 RESID 70 (K): CB 34.661 34.661 35.123 -0.462 RESID 70 (K): H 8.154 8.154 8.880 -0.726 RESID 71 (I): N 118.421 118.421 119.798 -1.377 RESID 71 (I): HA 5.020 5.020 4.742 0.278 RESID 71 (I): C 169.064 169.064 174.400 -5.336 RESID 71 (I): CA 55.070 55.070 59.346 -4.276 RESID 71 (I): CB 39.510 39.510 40.975 -1.465 RESID 71 (I): H 7.637 7.637 8.292 -0.655 RESID 72 (S): N 120.731 120.731 118.634 2.097 RESID 72 (S): HA 5.685 5.685 5.550 0.135 RESID 72 (S): C 170.043 170.043 173.391 -3.348 RESID 72 (S): CA 52.116 52.116 56.803 -4.687 RESID 72 (S): CB 63.663 63.663 66.591 -2.928 RESID 72 (S): H 9.067 9.067 8.779 0.288 RESID 73 (F): N 117.217 117.217 117.531 -0.314 RESID 73 (F): HA 5.145 5.145 5.650 -0.505 RESID 73 (F): C 170.129 170.129 173.663 -3.534 RESID 73 (F): CA 53.597 53.597 55.555 -1.958 RESID 73 (F): CB 38.407 38.407 42.104 -3.697 RESID 73 (F): H 7.912 7.912 8.337 -0.425 RESID 74 (D): N 119.911 119.911 120.529 -0.618 RESID 74 (D): HA 5.960 5.960 5.718 0.241 RESID 74 (D): C 173.482 173.482 175.223 -1.741 RESID 74 (D): CA 50.670 50.670 54.362 -3.692 RESID 74 (D): CB 41.225 41.225 44.837 -3.612 RESID 74 (D): H 8.827 8.827 9.025 -0.198 RESID 75 (I): N 121.069 121.069 121.959 -0.890 RESID 75 (I): HA 6.067 6.067 5.253 0.814 RESID 75 (I): C 171.095 171.095 172.971 -1.876 RESID 75 (I): CA 57.461 57.461 59.660 -2.199 RESID 75 (I): CB 41.564 41.564 42.905 -1.341 RESID 75 (I): H 9.550 9.550 9.096 0.454 RESID 76 (K): N 124.463 124.463 126.549 -2.086 RESID 76 (K): HA 4.633 4.633 4.645 -0.012 RESID 76 (K): C 172.004 172.004 174.297 -2.293 RESID 76 (K): CA 53.150 53.150 54.070 -0.920 RESID 76 (K): CB 32.389 32.389 36.233 -3.844 RESID 76 (K): H 8.274 8.274 8.465 -0.191 RESID 77 (S): N 119.033 119.033 119.811 -0.778 RESID 77 (S): HA 4.603 4.603 4.720 -0.117 RESID 77 (S): C 172.505 172.505 175.295 -2.790 RESID 77 (S): CA 54.728 54.728 56.954 -2.226 RESID 77 (S): CB 61.565 61.565 63.682 -2.117 RESID 77 (S): H 9.149 9.149 8.795 0.354 RESID 78 (V): N 119.790 119.790 122.307 -2.517 RESID 78 (V): HA 4.182 4.182 4.227 -0.045 RESID 78 (V): C 172.726 172.726 175.808 -3.082 RESID 78 (V): CA 59.438 59.438 62.291 -2.853 RESID 78 (V): CB 29.979 29.979 31.958 -1.979 RESID 78 (V): H 7.955 7.955 8.388 -0.433 RESID 79 (D): N 119.326 119.326 120.187 -0.861 RESID 79 (D): HA 4.548 4.548 4.713 -0.165 RESID 79 (D): C 174.036 174.036 177.123 -3.087 RESID 79 (D): CA 50.812 50.812 53.569 -2.757 RESID 79 (D): CB 38.852 38.852 41.687 -2.835 RESID 79 (D): H 8.067 8.067 7.576 0.491 RESID 80 (G): N 108.328 108.328 108.043 0.285 RESID 80 (G): C 171.629 171.629 174.176 -2.547 RESID 80 (G): CA 42.838 42.838 45.660 -2.822 RESID 80 (G): H 8.210 8.210 8.268 -0.058 RESID 81 (S): N 116.160 116.160 115.762 0.398 RESID 81 (S): HA 4.377 4.377 4.414 -0.037 RESID 81 (S): C 171.425 171.425 174.792 -3.367 RESID 81 (S): CA 55.327 55.327 57.520 -2.192 RESID 81 (S): CB 61.781 61.781 63.896 -2.115 RESID 81 (S): H 8.026 8.026 7.442 0.584 RESID 82 (A): N 128.179 128.179 128.537 -0.358 RESID 82 (A): HA 4.808 4.808 4.702 0.106 RESID 82 (A): C 173.052 173.052 176.609 -3.557 RESID 82 (A): CA 48.797 48.797 50.974 -2.176 RESID 82 (A): CB 16.231 16.231 18.404 -2.173 RESID 82 (A): H 8.575 8.575 8.454 0.121 RESID 83 (N): N 119.957 119.957 119.124 0.833 RESID 83 (N): HA 4.863 4.863 4.450 0.413 RESID 83 (N): C 170.563 170.563 174.306 -3.743 RESID 83 (N): CA 50.517 50.517 54.541 -4.024 RESID 83 (N): CB 38.523 38.523 39.263 -0.740 RESID 83 (N): H 8.181 8.181 8.167 0.014 RESID 84 (E): N 127.466 127.466 123.276 4.190 RESID 84 (E): HA 4.505 4.505 4.888 -0.383 RESID 84 (E): C 171.338 171.338 176.537 -5.199 RESID 84 (E): CA 54.564 54.564 55.664 -1.101 RESID 84 (E): CB 28.437 28.437 31.123 -2.686 RESID 84 (E): H 8.030 8.030 8.465 -0.435 RESID 85 (I): N 117.650 117.650 120.188 -2.538 RESID 85 (I): HA 4.441 4.441 4.846 -0.405 RESID 85 (I): C 171.646 171.646 173.627 -1.981 RESID 85 (I): CA 57.923 57.923 59.023 -1.100 RESID 85 (I): CB 40.072 40.072 42.298 -2.226 RESID 85 (I): H 8.785 8.785 8.906 -0.121 RESID 86 (R): N 116.240 116.240 119.806 -3.566 RESID 86 (R): HA 5.223 5.223 5.371 -0.148 RESID 86 (R): C 171.571 171.571 175.351 -3.780 RESID 86 (R): CA 52.830 52.830 53.810 -0.980 RESID 86 (R): CB 31.905 31.905 33.164 -1.259 RESID 86 (R): H 9.004 9.004 8.829 0.175 RESID 87 (F): N 123.240 123.240 123.146 0.094 RESID 87 (F): HA 5.283 5.283 5.489 -0.206 RESID 87 (F): C 170.766 170.766 175.644 -4.878 RESID 87 (F): CA 53.640 53.640 57.510 -3.870 RESID 87 (F): CB 39.828 39.828 40.870 -1.042 RESID 87 (F): H 9.078 9.078 9.258 -0.180 RESID 88 (M): N 129.716 129.716 122.183 7.533 RESID 88 (M): HA 5.645 5.645 5.776 -0.131 RESID 88 (M): C 170.510 170.510 174.454 -3.944 RESID 88 (M): CA 50.807 50.807 54.317 -3.510 RESID 88 (M): CB 37.032 37.032 36.951 0.081 RESID 88 (M): H 8.668 8.668 9.015 -0.347 RESID 89 (I): N 124.543 124.543 124.267 0.276 RESID 89 (I): HA 4.319 4.319 5.177 -0.858 RESID 89 (I): C 170.827 170.827 174.117 -3.290 RESID 89 (I): CA 57.785 57.785 59.532 -1.747 RESID 89 (I): CB 38.731 38.731 42.028 -3.297 RESID 89 (I): H 9.092 9.092 9.267 -0.175 RESID 90 (A): N 128.515 128.515 128.965 -0.450 RESID 90 (A): C 175.845 175.845 175.935 -0.090 RESID 90 (A): CA 46.613 46.613 49.732 -3.119 RESID 90 (A): CB 18.115 18.115 21.424 -3.309 RESID 90 (A): H 8.586 8.586 8.859 -0.273 RESID 91 (E): N 121.430 121.430 124.767 -3.337 RESID 91 (E): HA 4.498 4.498 4.927 -0.429 RESID 91 (E): C 173.922 173.922 177.129 -3.207 RESID 91 (E): CA 52.879 52.879 55.352 -2.473 RESID 91 (E): CB 29.600 29.600 32.240 -2.640 RESID 91 (E): H 8.567 8.567 8.996 -0.429 RESID 92 (K): N 117.547 117.547 122.693 -5.146 RESID 92 (K): HA 4.162 4.162 4.375 -0.213 RESID 92 (K): C 174.625 174.625 177.046 -2.421 RESID 92 (K): CA 54.194 54.194 55.758 -1.565 RESID 92 (K): CB 30.310 30.310 32.807 -2.497 RESID 92 (K): H 7.811 7.811 8.317 -0.506 RESID 93 (S): N 114.967 114.967 116.471 -1.504 RESID 93 (S): HA 3.991 3.991 4.352 -0.361 RESID 93 (S): C 174.908 174.908 176.158 -1.250 RESID 93 (S): CA 53.457 53.457 59.115 -5.658 RESID 93 (S): CB 61.280 61.280 63.940 -2.660 RESID 93 (S): H 8.003 8.003 8.656 -0.653 RESID 94 (I): N 121.963 121.963 120.289 1.674 RESID 94 (I): HA 4.213 4.213 4.308 -0.095 RESID 94 (I): C 173.932 173.932 176.624 -2.692 RESID 94 (I): CA 60.133 60.133 61.988 -1.855 RESID 94 (I): CB 35.695 35.695 38.335 -2.640 RESID 94 (I): H 9.066 9.066 9.187 -0.121 RESID 95 (N): N 117.377 117.377 118.659 -1.282 RESID 95 (N): HA 4.888 4.888 4.788 0.100 RESID 95 (N): C 173.552 173.552 176.171 -2.619 RESID 95 (N): CA 48.970 48.970 53.617 -4.647 RESID 95 (N): CB 36.412 36.412 39.652 -3.240 RESID 95 (N): H 8.017 8.017 8.438 -0.421 RESID 96 (G): N 106.661 106.661 108.834 -2.173 RESID 96 (G): C 170.491 170.491 173.813 -3.322 RESID 96 (G): CA 43.048 43.048 45.876 -2.828 RESID 96 (G): H 7.311 7.311 7.963 -0.652 RESID 97 (V): N 119.605 119.605 120.171 -0.566 RESID 97 (V): HA 4.191 4.191 4.334 -0.143 RESID 97 (V): C 173.482 173.482 176.423 -2.941 RESID 97 (V): CA 58.932 58.932 61.680 -2.748 RESID 97 (V): CB 30.676 30.676 33.912 -3.236 RESID 97 (V): H 7.551 7.551 7.532 0.019 RESID 98 (G): N 115.147 115.147 116.687 -1.540 RESID 98 (G): C 169.827 169.827 173.615 -3.788 RESID 98 (G): CA 42.612 42.612 44.883 -2.271 RESID 98 (G): H 8.655 8.655 8.584 0.071 RESID 99 (D): N 119.229 119.229 125.132 -5.903 RESID 99 (D): HA 4.465 4.465 4.938 -0.473 RESID 99 (D): C 172.259 172.259 174.411 -2.152 RESID 99 (D): CA 50.287 50.287 53.556 -3.269 RESID 99 (D): CB 38.909 38.909 44.230 -5.321 RESID 99 (D): H 8.530 8.530 8.329 0.201 RESID 100 (G): N 109.038 109.038 106.704 2.334 RESID 100 (G): C 167.303 167.303 173.338 -6.035 RESID 100 (G): CA 39.866 39.866 44.018 -4.152 RESID 100 (G): H 8.065 8.065 8.389 -0.324 RESID 101 (E): N 120.180 120.180 120.705 -0.525 RESID 101 (E): HA 3.977 3.977 4.291 -0.314 RESID 101 (E): C 173.370 173.370 176.458 -3.088 RESID 101 (E): CA 55.141 55.141 57.279 -2.138 RESID 101 (E): CB 30.889 30.889 30.541 0.348 RESID 101 (E): H 8.192 8.192 8.666 -0.474 RESID 102 (H): N 126.644 126.644 124.919 1.725 RESID 102 (H): HA 5.185 5.185 5.292 -0.107 RESID 102 (H): C 174.307 174.307 174.533 -0.226 RESID 102 (H): CA 52.679 52.679 54.492 -1.813 RESID 102 (H): CB 33.514 33.514 32.273 1.241 RESID 102 (H): H 9.908 9.908 9.277 0.631 RESID 103 (W): N 125.439 125.439 122.518 2.921 RESID 103 (W): HA 4.816 4.816 5.515 -0.699 RESID 103 (W): C 173.005 173.005 174.949 -1.944 RESID 103 (W): CA 54.621 54.621 56.360 -1.739 RESID 103 (W): CB 28.956 28.956 33.229 -4.273 RESID 103 (W): H 9.098 9.098 9.307 -0.209 RESID 104 (V): N 113.640 113.640 115.158 -1.518 RESID 104 (V): HA 5.936 5.936 5.671 0.265 RESID 104 (V): C 173.157 173.157 173.654 -0.497 RESID 104 (V): CA 57.046 57.046 59.482 -2.436 RESID 104 (V): CB 35.223 35.223 36.063 -0.840 RESID 104 (V): H 10.072 10.072 9.635 0.437 RESID 105 (Y): N 123.214 123.214 123.749 -0.535 RESID 105 (Y): HA 4.445 4.445 4.753 -0.308 RESID 105 (Y): C 171.718 171.718 173.374 -1.656 RESID 105 (Y): CA 56.486 56.486 57.667 -1.181 RESID 105 (Y): CB 40.749 40.749 41.267 -0.518 RESID 105 (Y): H 9.042 9.042 8.472 0.570 RESID 106 (S): N 123.621 123.621 122.518 1.103 RESID 106 (S): HA 5.034 5.034 5.447 -0.413 RESID 106 (S): C 170.101 170.101 172.950 -2.849 RESID 106 (S): CA 56.663 56.663 57.021 -0.358 RESID 106 (S): CB 60.890 60.890 64.728 -3.838 RESID 106 (S): H 7.675 7.675 8.102 -0.427 RESID 107 (I): N 119.859 119.859 120.940 -1.081 RESID 107 (I): HA 4.559 4.559 4.502 0.057 RESID 107 (I): C 171.191 171.191 173.547 -2.356 RESID 107 (I): CA 56.820 56.820 59.091 -2.271 RESID 107 (I): CB 39.567 39.567 41.290 -1.723 RESID 107 (I): H 8.755 8.755 9.057 -0.302 RESID 108 (T): N 118.462 118.462 113.105 5.357 RESID 108 (T): HA 4.803 4.803 5.227 -0.424 RESID 108 (T): C 170.167 170.167 172.851 -2.684 RESID 108 (T): CA 56.354 56.354 58.185 -1.831 RESID 108 (T): CB 67.243 67.243 70.600 -3.357 RESID 108 (T): H 8.692 8.692 7.990 0.702 RESID 109 (P): HA 4.181 4.181 4.561 -0.380 RESID 109 (P): C 171.335 171.335 175.347 -4.012 RESID 109 (P): CA 59.664 59.664 62.448 -2.784 RESID 109 (P): CB 29.828 29.828 33.739 -3.911 RESID 110 (D): N 123.374 123.374 117.061 6.313 RESID 110 (D): HA 4.971 4.971 4.947 0.024 RESID 110 (D): C 174.045 174.045 176.917 -2.872 RESID 110 (D): CA 49.837 49.837 53.435 -3.598 RESID 110 (D): CB 40.210 40.210 45.120 -4.910 RESID 110 (D): H 8.965 8.965 8.420 0.545 RESID 111 (S): N 112.070 112.070 113.824 -1.754 RESID 111 (S): HA 4.173 4.173 4.372 -0.199 RESID 111 (S): C 171.582 171.582 173.546 -1.964 RESID 111 (S): CA 58.137 58.137 60.005 -1.868 RESID 111 (S): CB 60.860 60.860 63.270 -2.410 RESID 111 (S): H 8.226 8.226 8.735 -0.509 RESID 112 (S): N 116.702 116.702 114.093 2.609 RESID 112 (S): HA 4.682 4.682 4.532 0.150 RESID 112 (S): C 170.184 170.184 172.829 -2.645 RESID 112 (S): CA 53.779 53.779 56.968 -3.189 RESID 112 (S): CB 62.682 62.682 65.491 -2.809 RESID 112 (S): H 7.869 7.869 7.387 0.482 RESID 113 (W): N 120.476 120.476 122.945 -2.469 RESID 113 (W): HA 4.355 4.355 4.588 -0.233 RESID 113 (W): C 174.499 174.499 176.703 -2.204 RESID 113 (W): CA 56.619 56.619 57.898 -1.279 RESID 113 (W): CB 27.001 27.001 29.904 -2.903 RESID 113 (W): H 8.260 8.260 8.630 -0.370 RESID 114 (K): N 123.347 123.347 125.276 -1.929 RESID 114 (K): HA 4.682 4.682 4.830 -0.148 RESID 114 (K): C 172.549 172.549 175.747 -3.198 RESID 114 (K): CA 52.647 52.647 54.091 -1.444 RESID 114 (K): CB 33.929 33.929 36.649 -2.720 RESID 114 (K): H 8.603 8.603 8.687 -0.084 RESID 115 (T): N 120.692 120.692 118.967 1.725 RESID 115 (T): HA 5.022 5.022 4.788 0.234 RESID 115 (T): C 171.606 171.606 174.520 -2.914 RESID 115 (T): CA 59.400 59.400 62.404 -3.004 RESID 115 (T): CB 66.700 66.700 69.098 -2.398 RESID 115 (T): H 8.618 8.618 8.551 0.067 RESID 116 (I): N 132.182 132.182 129.410 2.772 RESID 116 (I): HA 3.942 3.942 4.013 -0.071 RESID 116 (I): C 170.665 170.665 174.685 -4.020 RESID 116 (I): CA 56.163 56.163 58.770 -2.607 RESID 116 (I): CB 33.970 33.970 35.453 -1.482 RESID 116 (I): H 9.357 9.357 8.794 0.563 RESID 117 (E): N 124.224 124.224 127.664 -3.440 RESID 117 (E): HA 4.668 4.668 4.638 0.030 RESID 117 (E): C 173.180 173.180 175.763 -2.583 RESID 117 (E): CA 51.479 51.479 55.845 -4.366 RESID 117 (E): CB 29.301 29.301 30.428 -1.127 RESID 117 (E): H 7.986 7.986 8.152 -0.166 RESID 118 (I): N 125.305 125.305 124.336 0.969 RESID 118 (I): HA 4.207 4.207 4.482 -0.275 RESID 118 (I): C 171.539 171.539 173.627 -2.088 RESID 118 (I): CA 55.340 55.340 57.879 -2.539 RESID 118 (I): CB 37.096 37.096 40.147 -3.051 RESID 118 (I): H 9.208 9.208 8.455 0.753 RESID 119 (P): HA 4.185 4.185 4.468 -0.283 RESID 119 (P): C 176.546 176.546 177.274 -0.728 RESID 119 (P): CA 59.165 59.165 63.117 -3.952 RESID 119 (P): CB 28.703 28.703 31.619 -2.916 RESID 120 (F): N 124.941 124.941 114.210 10.731 RESID 120 (F): HA 4.835 4.835 4.130 0.705 RESID 120 (F): C 175.393 175.393 176.619 -1.226 RESID 120 (F): CA 58.828 58.828 59.596 -0.768 RESID 120 (F): CB 34.994 34.994 36.576 -1.582 RESID 120 (F): H 8.057 8.057 8.058 -0.001 RESID 121 (S): N 110.582 110.582 113.636 -3.054 RESID 121 (S): HA 4.428 4.428 4.314 0.114 RESID 121 (S): C 173.065 173.065 174.822 -1.757 RESID 121 (S): CA 57.242 57.242 59.663 -2.421 RESID 121 (S): CB 60.389 60.389 63.356 -2.967 RESID 121 (S): H 8.238 8.238 7.702 0.536 RESID 122 (S): N 117.167 117.167 116.275 0.892 RESID 122 (S): HA 4.720 4.720 4.462 0.258 RESID 122 (S): C 172.145 172.145 174.072 -1.927 RESID 122 (S): CA 57.380 57.380 58.395 -1.015 RESID 122 (S): CB 61.330 61.330 62.999 -1.669 RESID 122 (S): H 8.407 8.407 7.816 0.591 RESID 123 (F): N 119.784 119.784 121.677 -1.893 RESID 123 (F): HA 4.438 4.438 4.890 -0.452 RESID 123 (F): C 173.487 173.487 176.413 -2.926 RESID 123 (F): CA 58.515 58.515 59.874 -1.359 RESID 123 (F): CB 38.214 38.214 39.905 -1.691 RESID 123 (F): H 7.663 7.663 7.465 0.198 RESID 124 (R): N 120.152 120.152 122.742 -2.590 RESID 124 (R): HA 5.152 5.152 5.034 0.118 RESID 124 (R): C 172.303 172.303 175.394 -3.091 RESID 124 (R): CA 50.922 50.922 55.036 -4.114 RESID 124 (R): CB 30.461 30.461 33.444 -2.983 RESID 124 (R): H 9.095 9.095 9.432 -0.337 RESID 125 (R): N 126.671 126.671 121.256 5.415 RESID 125 (R): HA 2.688 2.688 4.019 -1.331 RESID 125 (R): C 174.177 174.177 176.225 -2.048 RESID 125 (R): CA 54.626 54.626 55.448 -0.822 RESID 125 (R): CB 27.081 27.081 31.061 -3.979 RESID 125 (R): H 8.485 8.485 8.490 -0.005 RESID 126 (R): N 126.533 126.533 123.177 3.356 RESID 126 (R): HA 3.742 3.742 4.244 -0.502 RESID 126 (R): C 173.837 173.837 175.819 -1.982 RESID 126 (R): CA 55.420 55.420 56.575 -1.155 RESID 126 (R): CB 29.413 29.413 30.005 -0.592 RESID 126 (R): H 7.756 7.756 8.223 -0.467 RESID 127 (L): N 124.291 124.291 127.723 -3.432 RESID 127 (L): HA 4.411 4.411 4.438 -0.027 RESID 127 (L): C 175.632 175.632 177.696 -2.064 RESID 127 (L): CA 52.824 52.824 56.389 -3.566 RESID 127 (L): CB 40.994 40.994 41.871 -0.877 RESID 127 (L): H 8.746 8.746 8.521 0.225 RESID 128 (D): N 116.139 116.139 116.997 -0.858 RESID 128 (D): HA 4.346 4.346 4.576 -0.230 RESID 128 (D): C 172.299 172.299 175.618 -3.319 RESID 128 (D): CA 52.295 52.295 54.361 -2.066 RESID 128 (D): CB 36.198 36.198 41.383 -5.185 RESID 128 (D): H 8.923 8.923 8.177 0.746 RESID 129 (Y): N 119.358 119.358 119.512 -0.154 RESID 129 (Y): HA 4.158 4.158 4.629 -0.471 RESID 129 (Y): C 169.718 169.718 173.640 -3.922 RESID 129 (Y): CA 56.097 56.097 57.594 -1.497 RESID 129 (Y): CB 38.202 38.202 40.367 -2.164 RESID 129 (Y): H 6.808 6.808 7.504 -0.696 RESID 130 (Q): N 121.192 121.192 122.837 -1.645 RESID 130 (Q): HA 3.665 3.665 3.995 -0.330 RESID 130 (Q): C 170.005 170.005 172.747 -2.742 RESID 130 (Q): CA 49.525 49.525 53.442 -3.917 RESID 130 (Q): CB 29.471 29.471 31.657 -2.187 RESID 130 (Q): H 6.138 6.138 7.666 -1.528 RESID 132 (P): HA 4.202 4.202 4.437 -0.235 RESID 132 (P): C 175.618 175.618 177.528 -1.910 RESID 132 (P): CA 61.875 61.875 62.157 -0.282 RESID 132 (P): CB 28.813 28.813 33.132 -4.319 RESID 133 (G): N 104.622 104.622 105.665 -1.043 RESID 133 (G): C 170.992 170.992 173.903 -2.911 RESID 133 (G): CA 42.218 42.218 45.526 -3.308 RESID 133 (G): H 8.204 8.204 8.459 -0.255 RESID 134 (Q): N 116.451 116.451 117.370 -0.919 RESID 134 (Q): HA 4.167 4.167 4.467 -0.300 RESID 134 (Q): C 172.738 172.738 173.935 -1.197 RESID 134 (Q): CA 53.658 53.658 54.315 -0.657 RESID 134 (Q): CB 24.577 24.577 31.595 -7.018 RESID 134 (Q): H 7.066 7.066 7.609 -0.543 RESID 135 (D): N 118.307 118.307 121.733 -3.426 RESID 135 (D): HA 4.153 4.153 4.547 -0.394 RESID 135 (D): C 174.168 174.168 175.868 -1.700 RESID 135 (D): CA 51.528 51.528 55.060 -3.532 RESID 135 (D): CB 36.519 36.519 40.735 -4.216 RESID 135 (D): H 8.722 8.722 8.685 0.037 RESID 136 (M): N 114.437 114.437 123.660 -9.223 RESID 136 (M): HA 3.852 3.852 4.753 -0.901 RESID 136 (M): C 174.110 174.110 176.873 -2.763 RESID 136 (M): CA 54.294 54.294 53.775 0.519 RESID 136 (M): CB 29.105 29.105 31.825 -2.720 RESID 136 (M): H 7.380 7.380 8.035 -0.655 RESID 137 (S): N 118.197 118.197 117.071 1.126 RESID 137 (S): HA 4.183 4.183 4.358 -0.175 RESID 137 (S): C 174.679 174.679 176.048 -1.369 RESID 137 (S): CA 57.691 57.691 59.904 -2.213 RESID 137 (S): CB 62.156 62.156 63.232 -1.076 RESID 137 (S): H 9.002 9.002 9.315 -0.313 RESID 138 (G): N 114.627 114.627 110.818 3.809 RESID 138 (G): C 170.740 170.740 173.691 -2.951 RESID 138 (G): CA 44.014 44.014 45.708 -1.694 RESID 138 (G): H 10.464 10.464 8.974 1.490 RESID 139 (T): N 112.487 112.487 111.561 0.926 RESID 139 (T): HA 4.316 4.316 4.469 -0.153 RESID 139 (T): C 167.706 167.706 173.191 -5.485 RESID 139 (T): CA 56.872 56.872 59.856 -2.984 RESID 139 (T): CB 68.681 68.681 71.673 -2.992 RESID 139 (T): H 8.316 8.316 7.633 0.683 RESID 140 (L): N 129.766 129.766 126.230 3.536 RESID 140 (L): HA 3.541 3.541 4.020 -0.479 RESID 140 (L): C 171.936 171.936 175.785 -3.849 RESID 140 (L): CA 50.995 50.995 54.250 -3.255 RESID 140 (L): CB 35.512 35.512 41.740 -6.228 RESID 140 (L): H 7.781 7.781 7.843 -0.062 RESID 141 (D): N 132.063 132.063 129.001 3.062 RESID 141 (D): HA 4.484 4.484 4.749 -0.265 RESID 141 (D): C 171.901 171.901 176.056 -4.155 RESID 141 (D): CA 51.431 51.431 53.602 -2.171 RESID 141 (D): CB 38.219 38.219 41.776 -3.557 RESID 141 (D): H 8.954 8.954 8.540 0.414 RESID 142 (L): N 122.475 122.475 124.560 -2.085 RESID 142 (L): HA 3.540 3.540 3.886 -0.346 RESID 142 (L): C 172.708 172.708 177.646 -4.938 RESID 142 (L): CA 53.629 53.629 57.036 -3.407 RESID 142 (L): CB 39.628 39.628 41.739 -2.111 RESID 142 (L): H 7.702 7.702 8.500 -0.798 RESID 143 (D): N 112.399 112.399 118.527 -6.128 RESID 143 (D): HA 4.718 4.718 4.374 0.344 RESID 143 (D): C 173.424 173.424 176.102 -2.678 RESID 143 (D): CA 50.882 50.882 55.542 -4.660 RESID 143 (D): CB 37.017 37.017 40.889 -3.872 RESID 143 (D): H 8.253 8.253 8.431 -0.178 RESID 144 (N): N 120.693 120.693 118.263 2.430 RESID 144 (N): HA 4.881 4.881 4.763 0.118 RESID 144 (N): C 171.019 171.019 173.385 -2.366 RESID 144 (N): CA 49.153 49.153 52.602 -3.449 RESID 144 (N): CB 37.920 37.920 39.813 -1.893 RESID 144 (N): H 7.681 7.681 7.700 -0.019 RESID 145 (I): N 122.946 122.946 120.706 2.240 RESID 145 (I): HA 3.597 3.597 4.614 -1.017 RESID 145 (I): C 172.200 172.200 175.144 -2.944 RESID 145 (I): CA 57.637 57.637 59.098 -1.461 RESID 145 (I): CB 32.982 32.982 38.432 -5.450 RESID 145 (I): H 8.703 8.703 8.506 0.197 RESID 146 (D): N 125.274 125.274 125.360 -0.086 RESID 146 (D): HA 4.431 4.431 4.781 -0.350 RESID 146 (D): C 172.775 172.775 175.651 -2.876 RESID 146 (D): CA 53.026 53.026 55.190 -2.164 RESID 146 (D): CB 43.625 43.625 44.374 -0.749 RESID 146 (D): H 9.194 9.194 9.151 0.043 RESID 147 (S): N 108.415 108.415 111.321 -2.906 RESID 147 (S): HA 4.851 4.851 5.175 -0.324 RESID 147 (S): C 169.692 169.692 172.512 -2.820 RESID 147 (S): CA 54.325 54.325 57.398 -3.073 RESID 147 (S): CB 62.346 62.346 66.422 -4.076 RESID 147 (S): H 7.765 7.765 7.547 0.218 RESID 148 (I): N 109.704 109.704 114.994 -5.290 RESID 148 (I): HA 5.463 5.463 5.360 0.103 RESID 148 (I): C 171.705 171.705 174.050 -2.345 RESID 148 (I): CA 56.312 56.312 59.462 -3.150 RESID 148 (I): CB 38.556 38.556 41.778 -3.222 RESID 148 (I): H 7.831 7.831 8.806 -0.975 RESID 149 (H): N 118.204 118.204 122.006 -3.802 RESID 149 (H): HA 6.324 6.324 5.513 0.811 RESID 149 (H): C 174.039 174.039 174.385 -0.346 RESID 149 (H): CA 51.670 51.670 54.064 -2.394 RESID 149 (H): CB 33.792 33.792 33.988 -0.196 RESID 149 (H): H 9.155 9.155 9.033 0.122 RESID 150 (F): N 116.683 116.683 123.227 -6.544 RESID 150 (F): HA 5.295 5.295 4.803 0.492 RESID 150 (F): C 172.559 172.559 174.747 -2.188 RESID 150 (F): CA 56.294 56.294 58.450 -2.156 RESID 150 (F): CB 39.053 39.053 39.871 -0.818 RESID 150 (F): H 8.623 8.623 9.228 -0.605 RESID 151 (M): N 119.683 119.683 119.212 0.471 RESID 151 (M): HA 4.459 4.459 4.776 -0.317 RESID 151 (M): C 170.023 170.023 174.512 -4.489 RESID 151 (M): CA 51.942 51.942 53.854 -1.912 RESID 151 (M): CB 34.707 34.707 38.061 -3.354 RESID 151 (M): H 9.610 9.610 9.105 0.505 RESID 152 (Y): N 116.891 116.891 116.273 0.618 RESID 152 (Y): HA 3.877 3.877 4.196 -0.319 RESID 152 (Y): C 171.384 171.384 174.364 -2.980 RESID 152 (Y): CA 55.106 55.106 56.350 -1.244 RESID 152 (Y): CB 36.669 36.669 37.671 -1.002 RESID 152 (Y): H 6.114 6.114 8.009 -1.895 RESID 153 (A): N 121.133 121.133 124.074 -2.941 RESID 153 (A): HA 3.950 3.950 4.452 -0.502 RESID 153 (A): C 173.685 173.685 175.824 -2.139 RESID 153 (A): CA 48.918 48.918 51.705 -2.787 RESID 153 (A): CB 19.782 19.782 19.702 0.080 RESID 153 (A): H 9.909 9.909 7.978 1.931 RESID 154 (N): N 114.548 114.548 115.483 -0.935 RESID 154 (N): HA 4.997 4.997 4.867 0.130 RESID 154 (N): C 173.122 173.122 174.194 -1.072 RESID 154 (N): CA 49.762 49.762 52.643 -2.881 RESID 154 (N): CB 36.515 36.515 40.610 -4.095 RESID 154 (N): H 7.961 7.961 7.864 0.097 RESID 155 (N): N 116.529 116.529 116.387 0.142 RESID 155 (N): HA 4.729 4.729 4.823 -0.094 RESID 155 (N): C 172.429 172.429 174.234 -1.805 RESID 155 (N): CA 50.297 50.297 53.257 -2.960 RESID 155 (N): CB 35.044 35.044 38.721 -3.677 RESID 155 (N): H 8.504 8.504 8.781 -0.277 RESID 156 (K): N 119.037 119.037 118.525 0.512 RESID 156 (K): HA 4.542 4.542 4.870 -0.328 RESID 156 (K): C 173.806 173.806 175.780 -1.974 RESID 156 (K): CA 53.672 53.672 54.930 -1.258 RESID 156 (K): CB 30.240 30.240 35.813 -5.573 RESID 156 (K): H 8.163 8.163 7.944 0.219 RESID 157 (S): N 115.687 115.687 114.753 0.934 RESID 157 (S): HA 4.846 4.846 4.602 0.244 RESID 157 (S): C 169.662 169.662 175.038 -5.376 RESID 157 (S): CA 55.522 55.522 59.159 -3.637 RESID 157 (S): CB 62.860 62.860 63.901 -1.041 RESID 157 (S): H 8.170 8.170 8.440 -0.270 RESID 158 (G): N 108.011 108.011 108.244 -0.233 RESID 158 (G): C 168.077 168.077 171.802 -3.725 RESID 158 (G): CA 43.379 43.379 45.537 -2.158 RESID 158 (G): H 6.737 6.737 8.641 -1.904 RESID 159 (K): N 116.527 116.527 123.616 -7.089 RESID 159 (K): HA 5.322 5.322 5.315 0.007 RESID 159 (K): C 172.738 172.738 175.359 -2.621 RESID 159 (K): CA 52.823 52.823 54.924 -2.101 RESID 159 (K): CB 34.410 34.410 35.056 -0.646 RESID 159 (K): H 7.692 7.692 8.714 -1.022 RESID 160 (F): N 121.737 121.737 120.831 0.906 RESID 160 (F): HA 5.307 5.307 5.268 0.039 RESID 160 (F): C 167.848 167.848 172.233 -4.385 RESID 160 (F): CA 53.005 53.005 56.304 -3.299 RESID 160 (F): CB 38.936 38.936 42.010 -3.074 RESID 160 (F): H 8.645 8.645 8.559 0.086 RESID 161 (V): N 119.613 119.613 119.245 0.368 RESID 161 (V): HA 5.163 5.163 5.059 0.104 RESID 161 (V): C 170.425 170.425 173.558 -3.133 RESID 161 (V): CA 56.417 56.417 59.264 -2.847 RESID 161 (V): CB 31.741 31.741 35.843 -4.102 RESID 161 (V): H 9.139 9.139 8.851 0.288 RESID 162 (V): N 121.100 121.100 126.200 -5.100 RESID 162 (V): HA 5.772 5.772 5.347 0.425 RESID 162 (V): C 170.672 170.672 173.672 -3.000 RESID 162 (V): CA 55.473 55.473 59.301 -3.828 RESID 162 (V): CB 33.586 33.586 34.855 -1.269 RESID 162 (V): H 8.260 8.260 8.617 -0.357 RESID 163 (D): N 119.011 119.011 123.792 -4.781 RESID 163 (D): HA 5.400 5.400 5.279 0.121 RESID 163 (D): C 172.263 172.263 174.988 -2.725 RESID 163 (D): CA 49.125 49.125 53.032 -3.906 RESID 163 (D): CB 42.234 42.234 44.887 -2.653 RESID 163 (D): H 9.062 9.062 9.303 -0.241 RESID 164 (N): N 117.226 117.226 116.085 1.141 RESID 164 (N): HA 4.477 4.477 4.676 -0.199 RESID 164 (N): C 170.700 170.700 174.962 -4.262 RESID 164 (N): CA 52.415 52.415 54.756 -2.341 RESID 164 (N): CB 35.103 35.103 36.848 -1.745 RESID 164 (N): H 9.715 9.715 9.190 0.525 RESID 165 (I): N 118.386 118.386 120.523 -2.137 RESID 165 (I): HA 5.254 5.254 4.705 0.549 RESID 165 (I): C 173.072 173.072 175.313 -2.241 RESID 165 (I): CA 58.897 58.897 62.246 -3.349 RESID 165 (I): CB 34.943 34.943 37.701 -2.758 RESID 165 (I): H 8.526 8.526 8.124 0.402 RESID 166 (K): N 127.554 127.554 125.424 2.130 RESID 166 (K): HA 4.978 4.978 4.916 0.062 RESID 166 (K): C 170.066 170.066 174.148 -4.082 RESID 166 (K): CA 52.194 52.194 54.724 -2.530 RESID 166 (K): CB 34.833 34.833 36.715 -1.882 RESID 166 (K): H 9.791 9.791 9.102 0.689 RESID 167 (L): N 120.406 120.406 119.872 0.534 RESID 167 (L): HA 4.620 4.620 5.294 -0.674 RESID 167 (L): C 173.552 173.552 176.239 -2.687 RESID 167 (L): CA 50.392 50.392 53.715 -3.324 RESID 167 (L): CB 40.368 40.368 45.394 -5.026 RESID 167 (L): H 8.376 8.376 8.726 -0.350 RESID 168 (I): N 116.200 116.200 115.143 1.057 RESID 168 (I): HA 4.806 4.806 4.711 0.095 RESID 168 (I): C 173.581 173.581 174.421 -0.840 RESID 168 (I): CA 57.129 57.129 59.193 -2.064 RESID 168 (I): CB 38.594 38.594 41.444 -2.850 RESID 168 (I): H 8.332 8.332 8.917 -0.585 RESID 169 (G): N 113.856 113.856 111.074 2.782 RESID 169 (G): C 169.165 169.165 173.806 -4.641 RESID 169 (G): CA 42.752 42.752 44.731 -1.979 RESID 169 (G): H 8.731 8.731 8.474 0.257 RESID 170 (A): N 123.523 123.523 122.952 0.571 RESID 170 (A): HA 4.104 4.104 4.661 -0.557 RESID 170 (A): C 175.017 175.017 177.657 -2.640 RESID 170 (A): CA 49.114 49.114 52.068 -2.954 RESID 170 (A): CB 16.804 16.804 19.428 -2.624 RESID 170 (A): H 8.240 8.240 8.258 -0.018 RESID 171 (L): N 122.226 122.226 120.529 1.697 RESID 171 (L): HA 4.182 4.182 4.335 -0.153 RESID 171 (L): C 174.354 174.354 176.400 -2.046 RESID 171 (L): CA 52.417 52.417 55.263 -2.846 RESID 171 (L): CB 39.826 39.826 39.135 0.691 RESID 171 (L): H 8.044 8.044 8.183 -0.139 N HA C CA CB H RESID 5 (V): 0.371 -0.130 -2.310 -2.496 -3.611 -0.475 RESID 6 (G): 4.458 ----- -2.447 -0.850 ----- 0.907 RESID 7 (E): -2.367 0.852 -2.956 -3.887 0.528 -0.364 RESID 8 (K): -3.018 -0.489 -3.184 -2.440 -2.315 -0.489 RESID 9 (M): 4.675 -0.191 -2.636 -2.365 -4.443 0.100 RESID 10 (L): 5.850 -0.123 -1.225 -1.625 -4.314 1.407 RESID 11 (D): -1.473 -0.369 -3.607 -0.944 -3.898 -0.242 RESID 12 (D): -0.337 -0.292 -1.684 -3.462 -3.423 -0.827 RESID 13 (F): 2.048 -0.259 -3.936 -0.752 -5.080 1.211 RESID 14 (E): -7.275 0.413 -2.001 -4.548 -3.098 -0.735 RESID 15 (G): 2.604 ----- -1.616 -3.302 ----- 0.268 RESID 16 (V): 1.848 -0.048 -2.993 -3.596 -3.115 0.002 RESID 17 (L): -3.143 0.135 -2.421 -3.140 -3.786 0.010 RESID 18 (N): 5.160 0.085 -2.310 -1.710 -2.442 1.096 RESID 19 (W): 0.021 -0.641 -1.575 -1.421 -4.698 -0.988 RESID 20 (G): 4.982 ----- -1.337 -3.997 ----- 0.575 RESID 21 (S): -0.697 0.147 -3.069 -1.439 -3.338 0.468 RESID 22 (Y): -1.082 0.039 -2.964 -3.177 -3.415 0.006 RESID 23 (S): -6.157 -0.583 -3.054 -1.197 -4.421 -0.309 RESID 24 (G): -3.813 ----- -2.699 -2.706 ----- -0.664 RESID 25 (E): -2.503 0.017 -3.535 -3.298 -3.092 -0.035 RESID 26 (G): 3.275 ----- -2.230 -1.896 ----- -0.058 RESID 27 (A): -0.308 -0.178 -2.245 -2.379 -3.766 -0.316 RESID 28 (K): -1.109 -0.169 -3.879 -3.203 -3.109 -0.054 RESID 29 (V): -2.476 1.033 -5.443 -4.190 -2.804 -0.237 RESID 30 (S): -1.049 0.185 -2.692 -3.000 -1.322 0.670 RESID 31 (T): -8.927 0.417 -1.871 -4.798 -1.540 -0.010 RESID 32 (K): -3.103 -0.100 -3.094 -2.336 -0.337 -0.224 RESID 33 (I): 1.972 -0.184 -2.572 -2.435 -4.884 0.222 RESID 34 (V): -0.472 0.019 -1.960 -2.562 -0.544 -0.592 RESID 35 (S): -1.451 -0.399 -2.782 -0.806 -3.645 -0.326 RESID 36 (G): 3.380 ----- -2.907 -3.427 ----- 0.855 RESID 37 (K): 11.888 -0.602 -1.542 -1.553 -2.947 0.843 RESID 38 (T): -1.621 -0.329 -2.891 -3.829 -4.381 -0.892 RESID 39 (G): ----- ----- -1.698 -2.769 ----- ----- RESID 40 (N): 6.574 0.156 -2.160 -2.136 -2.872 2.204 RESID 41 (G): 3.932 ----- -5.699 -2.069 ----- 0.736 RESID 42 (M): -3.123 0.041 -3.127 -3.296 -1.107 -0.647 RESID 43 (E): -0.289 -0.143 -2.024 -3.356 -2.593 0.626 RESID 44 (V): 5.583 -0.444 -2.916 -1.499 -4.951 0.105 RESID 45 (S): 2.124 0.082 -2.872 -2.872 -2.602 -0.031 RESID 46 (Y): -3.465 0.761 -4.045 -4.988 -3.303 -0.630 RESID 47 (T): -1.575 -0.109 -2.483 -3.566 -1.244 0.164 RESID 48 (G): -0.963 ----- -2.836 -2.529 ----- -0.554 RESID 49 (T): -5.211 0.109 -2.521 -3.103 -2.076 0.339 RESID 50 (T): 4.701 -0.267 -2.526 -0.385 -2.628 0.215 RESID 51 (D): 0.120 0.008 -3.737 -2.163 -3.506 0.389 RESID 52 (G): -1.375 ----- -3.696 -2.609 ----- -0.110 RESID 53 (Y): -1.798 -0.721 -3.997 -4.257 -1.822 -1.083 RESID 54 (W): -5.747 -0.847 -3.968 -3.587 -3.931 -2.122 RESID 55 (G): 1.933 ----- -4.029 -2.725 ----- -0.188 RESID 56 (T): -3.372 0.594 -3.107 -5.574 -3.734 0.941 RESID 57 (V): -1.143 0.307 -4.854 -5.200 -2.932 -0.550 RESID 58 (Y): 4.684 -0.136 -1.813 -4.945 -6.809 -0.511 RESID 59 (S): 0.642 -0.517 -2.692 -2.384 -4.234 -0.043 RESID 60 (L): -1.794 -0.842 -2.143 -2.958 -2.947 -0.430 RESID 61 (P): ----- -0.121 -2.787 -3.109 -2.957 ----- RESID 62 (D): -1.705 -0.158 -4.024 -2.779 -0.139 -1.262 RESID 63 (G): 3.405 ----- -2.321 -1.871 ----- -0.360 RESID 64 (D): -4.892 0.231 -1.554 -1.631 -3.609 0.021 RESID 65 (W): 11.004 0.296 -2.815 -4.458 -3.120 1.592 RESID 66 (S): 1.662 -0.307 ----- -0.479 -2.364 0.623 RESID 67 (K): ----- ----- -3.098 ----- ----- ----- RESID 68 (W): 2.947 0.194 -3.353 -3.660 2.918 0.003 RESID 69 (L): ----- ----- -1.070 -0.289 -1.986 ----- RESID 70 (K): -1.458 -0.613 -5.232 -4.126 -0.462 -0.726 RESID 71 (I): -1.377 0.278 -5.336 -4.276 -1.465 -0.655 RESID 72 (S): 2.097 0.135 -3.348 -4.687 -2.928 0.288 RESID 73 (F): -0.314 -0.505 -3.534 -1.958 -3.697 -0.425 RESID 74 (D): -0.618 0.241 -1.741 -3.692 -3.612 -0.198 RESID 75 (I): -0.890 0.814 -1.876 -2.199 -1.341 0.454 RESID 76 (K): -2.086 -0.012 -2.293 -0.920 -3.844 -0.191 RESID 77 (S): -0.778 -0.117 -2.790 -2.226 -2.117 0.354 RESID 78 (V): -2.517 -0.045 -3.082 -2.853 -1.979 -0.433 RESID 79 (D): -0.861 -0.165 -3.087 -2.757 -2.835 0.491 RESID 80 (G): 0.285 ----- -2.547 -2.822 ----- -0.058 RESID 81 (S): 0.398 -0.037 -3.367 -2.192 -2.115 0.584 RESID 82 (A): -0.358 0.106 -3.557 -2.176 -2.173 0.121 RESID 83 (N): 0.833 0.413 -3.743 -4.024 -0.740 0.014 RESID 84 (E): 4.190 -0.383 -5.199 -1.101 -2.686 -0.435 RESID 85 (I): -2.538 -0.405 -1.981 -1.100 -2.226 -0.121 RESID 86 (R): -3.566 -0.148 -3.780 -0.980 -1.259 0.175 RESID 87 (F): 0.094 -0.206 -4.878 -3.870 -1.042 -0.180 RESID 88 (M): 7.533 -0.131 -3.944 -3.510 0.081 -0.347 RESID 89 (I): 0.276 -0.858 -3.290 -1.747 -3.297 -0.175 RESID 90 (A): -0.450 ----- -0.090 -3.119 -3.309 -0.273 RESID 91 (E): -3.337 -0.429 -3.207 -2.473 -2.640 -0.429 RESID 92 (K): -5.146 -0.213 -2.421 -1.565 -2.497 -0.506 RESID 93 (S): -1.504 -0.361 -1.250 -5.658 -2.660 -0.653 RESID 94 (I): 1.674 -0.095 -2.692 -1.855 -2.640 -0.121 RESID 95 (N): -1.282 0.100 -2.619 -4.647 -3.240 -0.421 RESID 96 (G): -2.173 ----- -3.322 -2.828 ----- -0.652 RESID 97 (V): -0.566 -0.143 -2.941 -2.748 -3.236 0.019 RESID 98 (G): -1.540 ----- -3.788 -2.271 ----- 0.071 RESID 99 (D): -5.903 -0.473 -2.152 -3.269 -5.321 0.201 RESID 100 (G): 2.334 ----- -6.035 -4.152 ----- -0.324 RESID 101 (E): -0.525 -0.314 -3.088 -2.138 0.348 -0.474 RESID 102 (H): 1.725 -0.107 -0.226 -1.813 1.241 0.631 RESID 103 (W): 2.921 -0.699 -1.944 -1.739 -4.273 -0.209 RESID 104 (V): -1.518 0.265 -0.497 -2.436 -0.840 0.437 RESID 105 (Y): -0.535 -0.308 -1.656 -1.181 -0.518 0.570 RESID 106 (S): 1.103 -0.413 -2.849 -0.358 -3.838 -0.427 RESID 107 (I): -1.081 0.057 -2.356 -2.271 -1.723 -0.302 RESID 108 (T): 5.357 -0.424 -2.684 -1.831 -3.357 0.702 RESID 109 (P): ----- -0.380 -4.012 -2.784 -3.911 ----- RESID 110 (D): 6.313 0.024 -2.872 -3.598 -4.910 0.545 RESID 111 (S): -1.754 -0.199 -1.964 -1.868 -2.410 -0.509 RESID 112 (S): 2.609 0.150 -2.645 -3.189 -2.809 0.482 RESID 113 (W): -2.469 -0.233 -2.204 -1.279 -2.903 -0.370 RESID 114 (K): -1.929 -0.148 -3.198 -1.444 -2.720 -0.084 RESID 115 (T): 1.725 0.234 -2.914 -3.004 -2.398 0.067 RESID 116 (I): 2.772 -0.071 -4.020 -2.607 -1.482 0.563 RESID 117 (E): -3.440 0.030 -2.583 -4.366 -1.127 -0.166 RESID 118 (I): 0.969 -0.275 -2.088 -2.539 -3.051 0.753 RESID 119 (P): ----- -0.283 -0.728 -3.952 -2.916 ----- RESID 120 (F): 10.731 0.705 -1.226 -0.768 -1.582 -0.001 RESID 121 (S): -3.054 0.114 -1.757 -2.421 -2.967 0.536 RESID 122 (S): 0.892 0.258 -1.927 -1.015 -1.669 0.591 RESID 123 (F): -1.893 -0.452 -2.926 -1.359 -1.691 0.198 RESID 124 (R): -2.590 0.118 -3.091 -4.114 -2.983 -0.337 RESID 125 (R): 5.415 -1.331 -2.048 -0.822 -3.979 -0.005 RESID 126 (R): 3.356 -0.502 -1.982 -1.155 -0.592 -0.467 RESID 127 (L): -3.432 -0.027 -2.064 -3.566 -0.877 0.225 RESID 128 (D): -0.858 -0.230 -3.319 -2.066 -5.185 0.746 RESID 129 (Y): -0.154 -0.471 -3.922 -1.497 -2.164 -0.696 RESID 130 (Q): -1.645 -0.330 -2.742 -3.917 -2.187 -1.528 RESID 132 (P): ----- -0.235 -1.910 -0.282 -4.319 ----- RESID 133 (G): -1.043 ----- -2.911 -3.308 ----- -0.255 RESID 134 (Q): -0.919 -0.300 -1.197 -0.657 -7.018 -0.543 RESID 135 (D): -3.426 -0.394 -1.700 -3.532 -4.216 0.037 RESID 136 (M): -9.223 -0.901 -2.763 0.519 -2.720 -0.655 RESID 137 (S): 1.126 -0.175 -1.369 -2.213 -1.076 -0.313 RESID 138 (G): 3.809 ----- -2.951 -1.694 ----- 1.490 RESID 139 (T): 0.926 -0.153 -5.485 -2.984 -2.992 0.683 RESID 140 (L): 3.536 -0.479 -3.849 -3.255 -6.228 -0.062 RESID 141 (D): 3.062 -0.265 -4.155 -2.171 -3.557 0.414 RESID 142 (L): -2.085 -0.346 -4.938 -3.407 -2.111 -0.798 RESID 143 (D): -6.128 0.344 -2.678 -4.660 -3.872 -0.178 RESID 144 (N): 2.430 0.118 -2.366 -3.449 -1.893 -0.019 RESID 145 (I): 2.240 -1.017 -2.944 -1.461 -5.450 0.197 RESID 146 (D): -0.086 -0.350 -2.876 -2.164 -0.749 0.043 RESID 147 (S): -2.906 -0.324 -2.820 -3.073 -4.076 0.218 RESID 148 (I): -5.290 0.103 -2.345 -3.150 -3.222 -0.975 RESID 149 (H): -3.802 0.811 -0.346 -2.394 -0.196 0.122 RESID 150 (F): -6.544 0.492 -2.188 -2.156 -0.818 -0.605 RESID 151 (M): 0.471 -0.317 -4.489 -1.912 -3.354 0.505 RESID 152 (Y): 0.618 -0.319 -2.980 -1.244 -1.002 -1.895 RESID 153 (A): -2.941 -0.502 -2.139 -2.787 0.080 1.931 RESID 154 (N): -0.935 0.130 -1.072 -2.881 -4.095 0.097 RESID 155 (N): 0.142 -0.094 -1.805 -2.960 -3.677 -0.277 RESID 156 (K): 0.512 -0.328 -1.974 -1.258 -5.573 0.219 RESID 157 (S): 0.934 0.244 -5.376 -3.637 -1.041 -0.270 RESID 158 (G): -0.233 ----- -3.725 -2.158 ----- -1.904 RESID 159 (K): -7.089 0.007 -2.621 -2.101 -0.646 -1.022 RESID 160 (F): 0.906 0.039 -4.385 -3.299 -3.074 0.086 RESID 161 (V): 0.368 0.104 -3.133 -2.847 -4.102 0.288 RESID 162 (V): -5.100 0.425 -3.000 -3.828 -1.269 -0.357 RESID 163 (D): -4.781 0.121 -2.725 -3.906 -2.653 -0.241 RESID 164 (N): 1.141 -0.199 -4.262 -2.341 -1.745 0.525 RESID 165 (I): -2.137 0.549 -2.241 -3.349 -2.758 0.402 RESID 166 (K): 2.130 0.062 -4.082 -2.530 -1.882 0.689 RESID 167 (L): 0.534 -0.674 -2.687 -3.324 -5.026 -0.350 RESID 168 (I): 1.057 0.095 -0.840 -2.064 -2.850 -0.585 RESID 169 (G): 2.782 ----- -4.641 -1.979 ----- 0.257 RESID 170 (A): 0.571 -0.557 -2.640 -2.954 -2.624 -0.018 RESID 171 (L): 1.697 -0.153 -2.046 -2.846 0.691 -0.139 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 160 Average Difference: 0.159 +/- 3.487 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 184 Average Difference: 0.123 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 3.030 ppm Count: 166 Average Difference: 2.825 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 2.885 ppm Count: 166 Average Difference: 2.635 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 3.087 ppm Count: 146 Average Difference: 2.653 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 160 Average Difference: 0.033 +/- 0.642 ppm