For BMRB entry 17477: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.671 -0.331 RESID 3 (S): C 172.158 172.158 173.185 -1.027 RESID 3 (S): CA 55.596 55.596 57.648 -2.052 RESID 3 (S): CB 61.140 61.140 64.697 -3.557 RESID 4 (G): N 110.700 110.700 110.877 -0.177 RESID 4 (G): C 171.344 171.344 174.142 -2.798 RESID 4 (G): CA 42.540 42.540 45.059 -2.518 RESID 4 (G): H 8.419 8.419 8.653 -0.234 RESID 5 (H): N 118.750 118.750 123.667 -4.917 RESID 5 (H): HA 4.496 4.496 4.477 0.019 RESID 5 (H): C 173.122 173.122 175.796 -2.674 RESID 5 (H): CA 53.449 53.449 56.586 -3.137 RESID 5 (H): CB 27.900 27.900 30.473 -2.572 RESID 5 (H): H 8.310 8.310 8.625 -0.315 RESID 6 (G): N 110.625 110.625 108.424 2.201 RESID 6 (G): C 171.322 171.322 173.948 -2.626 RESID 6 (G): CA 42.572 42.572 45.275 -2.703 RESID 6 (G): H 8.414 8.414 8.211 0.203 RESID 7 (C): N 118.533 118.533 121.555 -3.022 RESID 7 (C): HA 4.569 4.569 4.710 -0.141 RESID 7 (C): C 171.313 171.313 174.335 -3.022 RESID 7 (C): CA 53.315 53.315 57.489 -4.174 RESID 7 (C): CB 42.748 42.748 27.873 14.875 RESID 7 (C): H 8.322 8.322 8.473 -0.151 RESID 8 (S): N 118.750 118.750 117.140 1.610 RESID 8 (S): HA 4.120 4.120 4.701 -0.581 RESID 8 (S): C 170.189 170.189 173.974 -3.785 RESID 8 (S): CA 54.031 54.031 57.892 -3.861 RESID 8 (S): CB 60.184 60.184 63.718 -3.534 RESID 8 (S): H 8.726 8.726 7.834 0.892 RESID 9 (E): N 122.438 122.438 125.751 -3.313 RESID 9 (E): HA 4.389 4.389 4.928 -0.539 RESID 9 (E): CA 50.860 50.860 53.360 -2.500 RESID 9 (E): CB 27.660 27.660 30.184 -2.524 RESID 9 (E): H 8.372 8.372 8.918 -0.546 RESID 10 (P): HA 4.560 4.560 4.480 0.080 RESID 10 (P): C 175.797 175.797 176.735 -0.938 RESID 10 (P): CA 59.984 59.984 62.921 -2.937 RESID 10 (P): CB 30.041 30.041 32.644 -2.603 RESID 11 (L): N 121.877 121.877 112.475 9.402 RESID 11 (L): HA 4.169 4.169 4.887 -0.718 RESID 11 (L): C 173.756 173.756 176.756 -3.000 RESID 11 (L): CA 52.713 52.713 54.586 -1.873 RESID 11 (L): CB 39.091 39.091 42.362 -3.271 RESID 11 (L): H 8.798 8.798 8.654 0.144 RESID 12 (G): N 102.751 102.751 107.235 -4.484 RESID 12 (G): C 172.634 172.634 173.991 -1.357 RESID 12 (G): CA 43.997 43.997 46.091 -2.094 RESID 12 (G): H 7.048 7.048 8.322 -1.274 RESID 13 (L): N 124.313 124.313 119.408 4.905 RESID 13 (L): HA 4.287 4.287 4.619 -0.332 RESID 13 (L): C 177.327 177.327 175.763 1.564 RESID 13 (L): CA 54.623 54.623 55.170 -0.547 RESID 13 (L): CB 37.747 37.747 42.887 -5.140 RESID 13 (L): H 9.924 9.924 7.887 2.037 RESID 14 (K): N 122.116 122.116 119.626 2.490 RESID 14 (K): HA 3.884 3.884 4.600 -0.716 RESID 14 (K): C 175.020 175.020 176.416 -1.396 RESID 14 (K): CA 57.131 57.131 57.318 -0.187 RESID 14 (K): CB 30.178 30.178 33.323 -3.145 RESID 14 (K): H 9.345 9.345 7.935 1.410 RESID 15 (N): N 112.751 112.751 116.699 -3.948 RESID 15 (N): HA 4.491 4.491 4.929 -0.438 RESID 15 (N): C 172.704 172.704 176.769 -4.065 RESID 15 (N): CA 48.998 48.998 53.798 -4.800 RESID 15 (N): CB 34.622 34.622 39.339 -4.717 RESID 15 (N): H 8.443 8.443 8.300 0.143 RESID 16 (N): N 109.313 109.313 118.736 -9.423 RESID 16 (N): HA 4.188 4.188 4.522 -0.334 RESID 16 (N): C 171.562 171.562 175.377 -3.815 RESID 16 (N): CA 49.103 49.103 55.116 -6.013 RESID 16 (N): CB 34.622 34.622 38.694 -4.072 RESID 16 (N): H 7.294 7.294 8.370 -1.076 RESID 17 (T): N 112.438 112.438 106.386 6.052 RESID 17 (T): HA 4.084 4.084 3.975 0.109 RESID 17 (T): C 174.861 174.861 174.019 0.842 RESID 17 (T): CA 62.123 62.123 62.105 0.018 RESID 17 (T): CB 66.498 66.498 67.334 -0.836 RESID 17 (T): H 8.265 8.265 7.922 0.343 RESID 18 (I): N 124.313 124.313 122.593 1.720 RESID 18 (I): HA 4.187 4.187 3.987 0.200 RESID 18 (I): CA 54.910 54.910 59.429 -4.519 RESID 18 (I): CB 34.970 34.970 36.341 -1.371 RESID 18 (I): H 7.719 7.719 7.597 0.122 RESID 19 (P): HA 4.488 4.488 4.486 0.002 RESID 19 (P): C 174.187 174.187 176.295 -2.108 RESID 19 (P): CA 59.682 59.682 62.473 -2.791 RESID 19 (P): CB 30.300 30.300 32.124 -1.824 RESID 20 (D): N 120.875 120.875 115.624 5.251 RESID 20 (D): HA 4.014 4.014 3.569 0.445 RESID 20 (D): C 175.085 175.085 175.022 0.063 RESID 20 (D): CA 55.248 55.248 54.478 0.770 RESID 20 (D): CB 37.747 37.747 38.460 -0.713 RESID 20 (D): H 8.634 8.634 8.404 0.230 RESID 21 (S): N 110.286 110.286 114.251 -3.965 RESID 21 (S): HA 4.066 4.066 4.743 -0.677 RESID 21 (S): C 173.079 173.079 174.328 -1.249 RESID 21 (S): CA 57.230 57.230 57.593 -0.363 RESID 21 (S): CB 59.603 59.603 64.247 -4.644 RESID 21 (S): H 8.031 8.031 7.606 0.425 RESID 22 (Q): N 119.938 119.938 118.140 1.798 RESID 22 (Q): HA 4.364 4.364 4.932 -0.568 RESID 22 (Q): C 172.098 172.098 176.006 -3.908 RESID 22 (Q): CA 53.998 53.998 56.021 -2.023 RESID 22 (Q): CB 26.110 26.110 30.222 -4.112 RESID 22 (Q): H 7.678 7.678 7.579 0.099 RESID 23 (M): N 121.500 121.500 119.295 2.205 RESID 23 (M): HA 5.302 5.302 4.707 0.595 RESID 23 (M): C 170.918 170.918 174.990 -4.072 RESID 23 (M): CA 52.871 52.871 55.348 -2.477 RESID 23 (M): CB 31.500 31.500 35.484 -3.984 RESID 23 (M): H 7.883 7.883 7.830 0.053 RESID 24 (S): N 115.858 115.858 112.215 3.643 RESID 24 (S): HA 4.623 4.623 4.593 0.030 RESID 24 (S): C 173.500 173.500 171.713 1.787 RESID 24 (S): CA 54.611 54.611 57.814 -3.203 RESID 24 (S): CB 63.620 63.620 65.326 -1.706 RESID 24 (S): H 9.217 9.217 8.367 0.850 RESID 25 (A): N 118.063 118.063 124.933 -6.870 RESID 25 (A): HA 4.480 4.480 4.803 -0.323 RESID 25 (A): C 173.750 173.750 176.169 -2.419 RESID 25 (A): CA 48.998 48.998 49.641 -0.643 RESID 25 (A): CB 22.121 22.121 22.105 0.016 RESID 25 (A): H 8.414 8.414 8.029 0.385 RESID 26 (S): N 115.209 115.209 114.877 0.332 RESID 26 (S): HA 5.650 5.650 3.835 1.815 RESID 26 (S): C 172.409 172.409 173.229 -0.820 RESID 26 (S): CA 57.180 57.180 61.167 -3.987 RESID 26 (S): CB 63.080 63.080 63.069 0.011 RESID 26 (S): H 7.323 7.323 8.409 -1.086 RESID 27 (S): N 112.444 112.444 109.510 2.934 RESID 27 (S): HA 4.492 4.492 3.880 0.612 RESID 27 (S): C 169.771 169.771 172.389 -2.618 RESID 27 (S): CA 55.860 55.860 57.473 -1.613 RESID 27 (S): CB 61.049 61.049 66.300 -5.251 RESID 27 (S): H 7.521 7.521 7.538 -0.017 RESID 28 (S): N 111.275 111.275 116.848 -5.573 RESID 28 (S): HA 5.231 5.231 5.031 0.200 RESID 28 (S): C 169.778 169.778 175.634 -5.856 RESID 28 (S): CA 55.940 55.940 56.137 -0.197 RESID 28 (S): CB 63.580 63.580 65.715 -2.135 RESID 28 (S): H 8.603 8.603 8.588 0.015 RESID 29 (Y): N 126.113 126.113 123.051 3.062 RESID 29 (Y): HA 4.126 4.126 4.267 -0.141 RESID 29 (Y): C 170.819 170.819 177.185 -6.366 RESID 29 (Y): CA 55.030 55.030 60.389 -5.359 RESID 29 (Y): CB 37.430 37.430 38.488 -1.058 RESID 29 (Y): H 8.348 8.348 8.621 -0.273 RESID 30 (K): N 126.567 126.567 117.760 8.807 RESID 30 (K): HA 4.297 4.297 3.945 0.352 RESID 30 (K): CA 51.700 51.700 58.925 -7.225 RESID 30 (K): CB 30.900 30.900 32.705 -1.805 RESID 30 (K): H 7.681 7.681 8.272 -0.591 RESID 36 (A): HA 4.179 4.179 3.902 0.277 RESID 36 (A): C 175.027 175.027 177.671 -2.644 RESID 36 (A): CA 50.873 50.873 52.512 -1.639 RESID 36 (A): CB 15.871 15.871 18.385 -2.514 RESID 37 (F): N 117.750 117.750 119.834 -2.084 RESID 37 (F): HA 4.683 4.683 4.020 0.663 RESID 37 (F): C 171.796 171.796 177.308 -5.512 RESID 37 (F): CA 52.425 52.425 60.249 -7.824 RESID 37 (F): CB 36.420 36.420 39.051 -2.631 RESID 37 (F): H 7.773 7.773 8.371 -0.598 RESID 38 (G): N 103.376 103.376 105.493 -2.117 RESID 38 (G): C 170.875 170.875 174.109 -3.234 RESID 38 (G): CA 42.122 42.122 45.073 -2.951 RESID 38 (G): H 6.889 6.889 8.382 -1.493 RESID 39 (W): N 120.563 120.563 121.748 -1.185 RESID 39 (W): HA 4.493 4.493 4.924 -0.431 RESID 39 (W): CA 53.373 53.373 55.750 -2.377 RESID 39 (W): CB 27.747 27.747 30.088 -2.341 RESID 39 (W): H 8.014 8.014 7.005 1.009 RESID 41 (P): HA 4.095 4.095 4.345 -0.250 RESID 41 (P): C 175.123 175.123 176.255 -1.132 RESID 41 (P): CA 62.474 62.474 62.420 0.054 RESID 41 (P): CB 28.530 28.530 32.042 -3.513 RESID 42 (H): N 107.438 107.438 110.913 -3.475 RESID 42 (H): HA 5.363 5.363 4.227 1.136 RESID 42 (H): C 172.797 172.797 175.038 -2.241 RESID 42 (H): CA 54.623 54.623 56.554 -1.931 RESID 42 (H): CB 26.496 26.496 27.445 -0.949 RESID 42 (H): H 7.095 7.095 8.400 -1.305 RESID 43 (L): N 119.077 119.077 117.402 1.675 RESID 43 (L): HA 4.124 4.124 4.537 -0.413 RESID 43 (L): C 177.068 177.068 178.627 -1.559 RESID 43 (L): CA 51.500 51.500 54.739 -3.239 RESID 43 (L): CB 38.010 38.010 42.480 -4.471 RESID 43 (L): H 7.362 7.362 8.082 -0.720 RESID 44 (G): N 109.626 109.626 108.602 1.024 RESID 44 (G): C 171.943 171.943 174.033 -2.090 RESID 44 (G): CA 46.497 46.497 46.150 0.347 RESID 44 (G): H 8.259 8.259 8.596 -0.337 RESID 45 (R): N 123.688 123.688 118.795 4.893 RESID 45 (R): HA 4.648 4.648 4.055 0.593 RESID 45 (R): C 172.685 172.685 175.789 -3.104 RESID 45 (R): CA 51.878 51.878 55.930 -4.052 RESID 45 (R): CB 31.146 31.146 30.622 0.524 RESID 45 (R): H 8.346 8.346 7.543 0.803 RESID 46 (L): N 125.010 125.010 122.242 2.768 RESID 46 (L): HA 3.546 3.546 4.104 -0.558 RESID 46 (L): C 172.320 172.320 177.364 -5.044 RESID 46 (L): CA 53.212 53.212 55.869 -2.657 RESID 46 (L): CB 41.790 41.790 42.933 -1.143 RESID 46 (L): H 7.469 7.469 8.162 -0.693 RESID 47 (D): N 119.625 119.625 117.525 2.100 RESID 47 (D): HA 4.250 4.250 4.294 -0.044 RESID 47 (D): C 173.206 173.206 174.941 -1.735 RESID 47 (D): CA 53.373 53.373 54.998 -1.625 RESID 47 (D): CB 36.496 36.496 40.212 -3.716 RESID 47 (D): H 10.297 10.297 8.685 1.612 RESID 48 (N): N 119.313 119.313 115.518 3.795 RESID 48 (N): HA 4.606 4.606 4.502 0.104 RESID 48 (N): C 173.770 173.770 176.854 -3.084 RESID 48 (N): CA 52.123 52.123 53.968 -1.845 RESID 48 (N): CB 34.622 34.622 38.806 -4.184 RESID 48 (N): H 8.217 8.217 8.191 0.026 RESID 49 (Q): N 124.313 124.313 122.804 1.509 RESID 49 (Q): HA 4.638 4.638 4.184 0.454 RESID 49 (Q): C 172.453 172.453 176.255 -3.802 RESID 49 (Q): CA 51.498 51.498 57.419 -5.921 RESID 49 (Q): CB 28.997 28.997 28.552 0.445 RESID 49 (Q): H 8.295 8.295 8.592 -0.297 RESID 50 (G): N 108.063 108.063 110.040 -1.977 RESID 50 (G): C 169.975 169.975 174.900 -4.925 RESID 50 (G): CA 40.872 40.872 46.841 -5.969 RESID 50 (G): H 8.043 8.043 8.300 -0.257 RESID 51 (K): N 119.219 119.219 117.626 1.593 RESID 51 (K): HA 3.785 3.785 4.435 -0.650 RESID 51 (K): C 174.102 174.102 177.042 -2.940 RESID 51 (K): CA 56.329 56.329 56.453 -0.124 RESID 51 (K): CB 29.670 29.670 32.034 -2.364 RESID 51 (K): H 8.073 8.073 8.168 -0.095 RESID 52 (I): N 116.500 116.500 120.257 -3.757 RESID 52 (I): HA 2.700 2.700 3.754 -1.054 RESID 52 (I): C 173.399 173.399 176.212 -2.813 RESID 52 (I): CA 58.373 58.373 62.959 -4.587 RESID 52 (I): CB 33.997 33.997 38.061 -4.064 RESID 52 (I): H 7.254 7.254 7.996 -0.742 RESID 53 (N): N 124.000 124.000 116.000 8.000 RESID 53 (N): HA 4.414 4.414 4.554 -0.140 RESID 53 (N): C 167.748 167.748 173.374 -5.626 RESID 53 (N): CA 49.623 49.623 53.970 -4.347 RESID 53 (N): CB 35.247 35.247 37.995 -2.748 RESID 53 (N): H 7.006 7.006 8.674 -1.668 RESID 54 (A): N 115.563 115.563 116.906 -1.343 RESID 54 (A): HA 4.543 4.543 4.345 0.198 RESID 54 (A): C 171.262 171.262 175.266 -4.004 RESID 54 (A): CA 47.747 47.747 51.347 -3.600 RESID 54 (A): CB 20.871 20.871 21.511 -0.640 RESID 54 (A): H 6.848 6.848 7.482 -0.634 RESID 55 (W): N 116.500 116.500 124.389 -7.889 RESID 55 (W): HA 4.780 4.780 4.607 0.173 RESID 55 (W): C 174.076 174.076 174.433 -0.357 RESID 55 (W): CA 53.373 53.373 57.146 -3.773 RESID 55 (W): CB 26.496 26.496 30.900 -4.404 RESID 55 (W): H 7.579 7.579 8.304 -0.725 RESID 56 (T): N 124.938 124.938 120.560 4.378 RESID 56 (T): HA 4.751 4.751 4.779 -0.028 RESID 56 (T): C 169.682 169.682 172.920 -3.238 RESID 56 (T): CA 56.498 56.498 59.689 -3.191 RESID 56 (T): CB 69.624 69.624 71.790 -2.166 RESID 56 (T): H 7.493 7.493 7.545 -0.052 RESID 57 (A): N 126.813 126.813 121.528 5.285 RESID 57 (A): HA 3.680 3.680 4.513 -0.833 RESID 57 (A): C 175.139 175.139 176.582 -1.443 RESID 57 (A): CA 48.373 48.373 49.916 -1.543 RESID 57 (A): CB 16.496 16.496 20.853 -4.357 RESID 57 (A): H 6.501 6.501 7.618 -1.117 RESID 58 (Q): N 121.188 121.188 119.075 2.113 RESID 58 (Q): HA 4.639 4.639 4.361 0.278 RESID 58 (Q): C 172.093 172.093 177.546 -5.453 RESID 58 (Q): CA 56.720 56.720 57.748 -1.028 RESID 58 (Q): CB 26.140 26.140 29.135 -2.995 RESID 58 (Q): H 8.608 8.608 8.525 0.083 RESID 59 (S): N 109.483 109.483 116.200 -6.717 RESID 59 (S): HA 4.285 4.285 4.422 -0.137 RESID 59 (S): C 171.207 171.207 173.719 -2.512 RESID 59 (S): CA 52.930 52.930 58.247 -5.317 RESID 59 (S): CB 63.130 63.130 63.035 0.095 RESID 59 (S): H 6.743 6.743 7.790 -1.047 RESID 60 (N): N 119.313 119.313 115.784 3.529 RESID 60 (N): HA 3.983 3.983 4.118 -0.135 RESID 60 (N): C 170.818 170.818 173.596 -2.778 RESID 60 (N): CA 47.747 47.747 53.916 -6.169 RESID 60 (N): CB 33.997 33.997 36.979 -2.982 RESID 60 (N): H 8.145 8.145 8.346 -0.201 RESID 61 (S): N 117.331 117.331 113.368 3.963 RESID 61 (S): HA 4.581 4.581 4.584 -0.003 RESID 61 (S): C 169.688 169.688 174.183 -4.495 RESID 61 (S): CA 54.030 54.030 56.294 -2.264 RESID 61 (S): CB 62.306 62.306 65.222 -2.916 RESID 61 (S): H 6.349 6.349 7.142 -0.793 RESID 62 (A): N 123.063 123.063 123.834 -0.771 RESID 62 (A): HA 4.625 4.625 4.778 -0.153 RESID 62 (A): C 175.129 175.129 177.550 -2.421 RESID 62 (A): CA 50.248 50.248 53.921 -3.673 RESID 62 (A): CB 15.871 15.871 19.081 -3.210 RESID 62 (A): H 8.812 8.812 8.577 0.235 RESID 63 (K): N 117.895 117.895 116.835 1.060 RESID 63 (K): HA 4.467 4.467 4.187 0.280 RESID 63 (K): C 173.977 173.977 176.412 -2.435 RESID 63 (K): CA 53.351 53.351 56.916 -3.565 RESID 63 (K): CB 29.777 29.777 31.813 -2.036 RESID 63 (K): H 8.107 8.107 7.951 0.156 RESID 64 (E): N 119.625 119.625 118.686 0.939 RESID 64 (E): HA 4.350 4.350 3.792 0.558 RESID 64 (E): CA 52.410 52.410 56.451 -4.041 RESID 64 (E): CB 27.230 27.230 30.448 -3.218 RESID 64 (E): H 7.389 7.389 7.331 0.058 RESID 65 (W): N 111.188 111.188 119.771 -8.583 RESID 65 (W): HA 5.004 5.004 4.898 0.106 RESID 65 (W): C 169.955 169.955 173.320 -3.365 RESID 65 (W): CA 53.373 53.373 54.837 -1.464 RESID 65 (W): CB 28.372 28.372 31.487 -3.115 RESID 65 (W): H 8.747 8.747 7.322 1.425 RESID 66 (L): N 119.000 119.000 123.554 -4.554 RESID 66 (L): HA 4.184 4.184 4.366 -0.182 RESID 66 (L): C 171.627 171.627 174.620 -2.993 RESID 66 (L): CA 50.880 50.880 52.856 -1.976 RESID 66 (L): CB 42.040 42.040 44.534 -2.494 RESID 66 (L): H 7.322 7.322 8.456 -1.134 RESID 67 (Q): N 126.813 126.813 125.165 1.648 RESID 67 (Q): HA 5.473 5.473 4.766 0.707 RESID 67 (Q): C 170.955 170.955 173.585 -2.630 RESID 67 (Q): CA 51.498 51.498 52.839 -1.341 RESID 67 (Q): CB 31.450 31.450 32.749 -1.299 RESID 67 (Q): H 9.649 9.649 8.950 0.699 RESID 68 (V): N 123.688 123.688 119.232 4.456 RESID 68 (V): HA 4.553 4.553 4.573 -0.020 RESID 68 (V): C 171.409 171.409 174.143 -2.734 RESID 68 (V): CA 58.373 58.373 60.926 -2.553 RESID 68 (V): CB 33.372 33.372 33.700 -0.328 RESID 68 (V): H 9.274 9.274 8.507 0.767 RESID 69 (D): N 125.563 125.563 127.596 -2.033 RESID 69 (D): HA 4.728 4.728 5.167 -0.439 RESID 69 (D): C 173.626 173.626 174.834 -1.208 RESID 69 (D): CA 49.523 49.523 53.482 -3.959 RESID 69 (D): CB 39.057 39.057 43.414 -4.357 RESID 69 (D): H 8.697 8.697 8.625 0.072 RESID 70 (L): N 124.313 124.313 127.201 -2.888 RESID 70 (L): HA 3.995 3.995 4.520 -0.525 RESID 70 (L): C 176.284 176.284 177.806 -1.522 RESID 70 (L): CA 53.360 53.360 54.393 -1.033 RESID 70 (L): CB 38.995 38.995 43.480 -4.485 RESID 70 (L): H 9.392 9.392 8.917 0.475 RESID 71 (G): N 111.501 111.501 105.709 5.792 RESID 71 (G): C 169.373 169.373 175.624 -6.251 RESID 71 (G): CA 42.747 42.747 46.639 -3.892 RESID 71 (G): H 9.004 9.004 8.001 1.003 RESID 72 (T): N 112.126 112.126 113.922 -1.796 RESID 72 (T): HA 4.165 4.165 4.323 -0.158 RESID 72 (T): C 168.700 168.700 174.481 -5.781 RESID 72 (T): CA 56.498 56.498 61.364 -4.866 RESID 72 (T): CB 66.498 66.498 69.574 -3.076 RESID 72 (T): H 7.314 7.314 7.835 -0.521 RESID 73 (Q): N 120.250 120.250 119.604 0.646 RESID 73 (Q): HA 3.844 3.844 4.223 -0.379 RESID 73 (Q): C 172.891 172.891 174.464 -1.573 RESID 73 (Q): CA 53.998 53.998 57.013 -3.015 RESID 73 (Q): CB 26.496 26.496 27.937 -1.441 RESID 73 (Q): H 7.837 7.837 8.207 -0.370 RESID 74 (R): N 124.313 124.313 121.698 2.615 RESID 74 (R): HA 4.627 4.627 4.771 -0.144 RESID 74 (R): C 171.255 171.255 175.405 -4.150 RESID 74 (R): CA 50.248 50.248 53.883 -3.635 RESID 74 (R): CB 30.872 30.872 33.395 -2.522 RESID 74 (R): H 8.445 8.445 8.091 0.353 RESID 75 (Q): N 121.188 121.188 122.929 -1.741 RESID 75 (Q): HA 4.643 4.643 4.711 -0.068 RESID 75 (Q): C 171.250 171.250 175.639 -4.389 RESID 75 (Q): CA 53.141 53.141 55.685 -2.545 RESID 75 (Q): CB 26.549 26.549 29.412 -2.863 RESID 75 (Q): H 8.554 8.554 8.692 -0.138 RESID 76 (V): N 130.250 130.250 123.043 7.207 RESID 76 (V): HA 4.254 4.254 4.567 -0.313 RESID 76 (V): C 172.746 172.746 175.650 -2.904 RESID 76 (V): CA 60.248 60.248 60.943 -0.695 RESID 76 (V): CB 28.997 28.997 33.084 -4.087 RESID 76 (V): H 8.880 8.880 8.995 -0.115 RESID 77 (T): N 113.376 113.376 115.701 -2.325 RESID 77 (T): HA 4.386 4.386 4.667 -0.281 RESID 77 (T): C 172.844 172.844 174.131 -1.287 RESID 77 (T): CA 58.373 58.373 61.077 -2.704 RESID 77 (T): CB 67.748 67.748 69.489 -1.741 RESID 77 (T): H 9.274 9.274 9.041 0.233 RESID 78 (G): N 110.563 110.563 108.335 2.228 RESID 78 (G): C 168.437 168.437 171.741 -3.304 RESID 78 (G): CA 43.372 43.372 45.827 -2.455 RESID 78 (G): H 7.637 7.637 7.639 -0.002 RESID 79 (I): N 117.729 117.729 115.865 1.864 RESID 79 (I): HA 4.807 4.807 5.246 -0.439 RESID 79 (I): C 168.322 168.322 173.446 -5.124 RESID 79 (I): CA 56.969 56.969 59.226 -2.257 RESID 79 (I): CB 39.529 39.529 42.946 -3.417 RESID 79 (I): H 8.401 8.401 8.498 -0.097 RESID 80 (I): N 124.625 124.625 120.147 4.478 RESID 80 (I): HA 5.065 5.065 5.024 0.041 RESID 80 (I): C 172.553 172.553 173.457 -0.904 RESID 80 (I): CA 57.123 57.123 60.461 -3.338 RESID 80 (I): CB 38.372 38.372 42.334 -3.962 RESID 80 (I): H 8.599 8.599 8.777 -0.178 RESID 81 (T): N 112.126 112.126 123.398 -11.272 RESID 81 (T): HA 5.563 5.563 5.521 0.042 RESID 81 (T): C 171.547 171.547 172.947 -1.400 RESID 81 (T): CA 57.123 57.123 59.563 -2.440 RESID 81 (T): CB 70.249 70.249 70.975 -0.726 RESID 81 (T): H 8.116 8.116 8.723 -0.607 RESID 82 (Q): N 124.313 124.313 124.323 -0.010 RESID 82 (Q): HA 4.738 4.738 4.709 0.029 RESID 82 (Q): C 173.459 173.459 174.330 -0.871 RESID 82 (Q): CA 51.840 51.840 54.991 -3.151 RESID 82 (Q): CB 33.430 33.430 33.719 -0.289 RESID 82 (Q): H 8.833 8.833 8.408 0.425 RESID 83 (G): N 112.703 112.703 109.841 2.862 RESID 83 (G): C 170.042 170.042 172.655 -2.613 RESID 83 (G): CA 41.939 41.939 43.970 -2.031 RESID 83 (G): H 8.898 8.898 8.295 0.603 RESID 84 (A): N 119.938 119.938 120.819 -0.881 RESID 84 (A): HA 4.619 4.619 4.838 -0.219 RESID 84 (A): C 171.587 171.587 175.042 -3.455 RESID 84 (A): CA 50.248 50.248 50.586 -0.338 RESID 84 (A): CB 18.371 18.371 21.993 -3.622 RESID 84 (A): H 9.176 9.176 8.174 1.002 RESID 85 (R): N 118.063 118.063 116.984 1.079 RESID 85 (R): HA 5.149 5.149 5.008 0.141 RESID 85 (R): C 171.346 171.346 174.830 -3.484 RESID 85 (R): CA 52.123 52.123 54.584 -2.461 RESID 85 (R): CB 31.497 31.497 33.210 -1.713 RESID 85 (R): H 8.219 8.219 8.365 -0.146 RESID 86 (D): N 123.688 123.688 120.628 3.060 RESID 86 (D): HA 4.930 4.930 4.759 0.171 RESID 86 (D): C 173.298 173.298 175.915 -2.617 RESID 86 (D): CA 50.248 50.248 52.817 -2.569 RESID 86 (D): CB 39.622 39.622 40.337 -0.715 RESID 86 (D): H 8.325 8.325 8.604 -0.279 RESID 87 (F): N 125.563 125.563 120.464 5.099 RESID 87 (F): HA 3.917 3.917 4.119 -0.202 RESID 87 (F): C 172.922 172.922 175.638 -2.716 RESID 87 (F): CA 57.123 57.123 58.558 -1.435 RESID 87 (F): CB 33.997 33.997 37.429 -3.432 RESID 87 (F): H 8.835 8.835 7.807 1.028 RESID 88 (G): N 104.822 104.822 104.263 0.559 RESID 88 (G): C 168.629 168.629 173.416 -4.787 RESID 88 (G): CA 42.480 42.480 45.462 -2.982 RESID 88 (G): H 8.333 8.333 8.020 0.313 RESID 89 (H): N 119.318 119.318 123.316 -3.998 RESID 89 (H): HA 4.684 4.684 4.555 0.129 RESID 89 (H): C 171.863 171.863 174.625 -2.762 RESID 89 (H): CA 52.883 52.883 55.481 -2.598 RESID 89 (H): CB 27.840 27.840 30.084 -2.244 RESID 89 (H): H 8.020 8.020 7.980 0.040 RESID 90 (I): N 119.318 119.318 126.494 -7.176 RESID 90 (I): HA 3.883 3.883 4.028 -0.145 RESID 90 (I): C 172.641 172.641 175.403 -2.762 RESID 90 (I): CA 60.214 60.214 60.027 0.187 RESID 90 (I): CB 35.531 35.531 36.709 -1.178 RESID 90 (I): H 9.123 9.123 8.591 0.532 RESID 91 (Q): N 126.188 126.188 124.338 1.850 RESID 91 (Q): HA 5.230 5.230 4.948 0.282 RESID 91 (Q): C 170.761 170.761 174.363 -3.602 RESID 91 (Q): CA 51.251 51.251 53.789 -2.538 RESID 91 (Q): CB 29.010 29.010 32.944 -3.934 RESID 91 (Q): H 8.569 8.569 8.361 0.208 RESID 92 (Y): N 114.001 114.001 113.047 0.954 RESID 92 (Y): HA 5.207 5.207 4.983 0.224 RESID 92 (Y): C 170.556 170.556 173.612 -3.056 RESID 92 (Y): CA 53.998 53.998 57.471 -3.473 RESID 92 (Y): CB 35.872 35.872 39.561 -3.689 RESID 92 (Y): H 7.808 7.808 8.652 -0.844 RESID 93 (V): N 121.500 121.500 121.349 0.151 RESID 93 (V): HA 4.291 4.291 4.283 0.008 RESID 93 (V): C 171.985 171.985 175.343 -3.358 RESID 93 (V): CA 61.498 61.498 62.678 -1.180 RESID 93 (V): CB 29.622 29.622 32.864 -3.242 RESID 93 (V): H 10.249 10.249 8.549 1.700 RESID 94 (A): N 133.375 133.375 130.241 3.134 RESID 94 (A): HA 5.049 5.049 4.952 0.097 RESID 94 (A): C 176.128 176.128 177.797 -1.669 RESID 94 (A): CA 49.623 49.623 52.662 -3.039 RESID 94 (A): CB 17.121 17.121 20.232 -3.111 RESID 94 (A): H 9.007 9.007 9.228 -0.221 RESID 95 (S): N 113.404 113.404 116.061 -2.657 RESID 95 (S): HA 5.243 5.243 4.739 0.504 RESID 95 (S): C 170.956 170.956 172.884 -1.928 RESID 95 (S): CA 55.936 55.936 58.534 -2.598 RESID 95 (S): CB 61.880 61.880 63.636 -1.756 RESID 95 (S): H 8.130 8.130 8.122 0.008 RESID 96 (Y): N 117.750 117.750 122.146 -4.396 RESID 96 (Y): HA 5.427 5.427 5.179 0.248 RESID 96 (Y): C 169.423 169.423 173.804 -4.381 RESID 96 (Y): CA 54.735 54.735 55.716 -0.981 RESID 96 (Y): CB 37.570 37.570 41.006 -3.436 RESID 96 (Y): H 8.421 8.421 8.604 -0.183 RESID 97 (K): N 119.641 119.641 123.656 -4.015 RESID 97 (K): HA 5.311 5.311 4.641 0.670 RESID 97 (K): C 172.713 172.713 174.434 -1.721 RESID 97 (K): CA 52.245 52.245 55.379 -3.134 RESID 97 (K): CB 34.100 34.100 34.104 -0.004 RESID 97 (K): H 9.256 9.256 8.630 0.626 RESID 98 (V): N 121.813 121.813 126.695 -4.882 RESID 98 (V): HA 5.063 5.063 4.872 0.191 RESID 98 (V): C 170.680 170.680 174.114 -3.434 RESID 98 (V): CA 58.998 58.998 59.828 -0.830 RESID 98 (V): CB 32.747 32.747 33.728 -0.981 RESID 98 (V): H 9.971 9.971 8.374 1.597 RESID 99 (A): N 126.813 126.813 131.457 -4.644 RESID 99 (A): HA 5.654 5.654 5.127 0.527 RESID 99 (A): C 173.000 173.000 175.495 -2.495 RESID 99 (A): CA 46.497 46.497 50.020 -3.523 RESID 99 (A): CB 21.496 21.496 22.591 -1.095 RESID 99 (A): H 9.149 9.149 9.231 -0.082 RESID 100 (H): N 116.813 116.813 120.161 -3.348 RESID 100 (H): HA 5.894 5.894 4.758 1.136 RESID 100 (H): C 170.442 170.442 173.750 -3.308 RESID 100 (H): CA 51.498 51.498 54.602 -3.104 RESID 100 (H): CB 30.872 30.872 33.475 -2.603 RESID 100 (H): H 9.177 9.177 8.582 0.595 RESID 101 (S): N 112.837 112.837 116.978 -4.141 RESID 101 (S): HA 4.716 4.716 5.441 -0.725 RESID 101 (S): C 171.390 171.390 174.247 -2.857 RESID 101 (S): CA 54.580 54.580 55.952 -1.372 RESID 101 (S): CB 61.560 61.560 65.345 -3.785 RESID 101 (S): H 8.715 8.715 8.667 0.048 RESID 102 (D): N 126.188 126.188 127.498 -1.310 RESID 102 (D): HA 5.124 5.124 4.766 0.358 RESID 102 (D): C 173.389 173.389 176.234 -2.845 RESID 102 (D): CA 52.941 52.941 56.383 -3.442 RESID 102 (D): CB 39.625 39.625 41.143 -1.518 RESID 102 (D): H 9.113 9.113 8.728 0.385 RESID 103 (D): N 117.555 117.555 119.127 -1.572 RESID 103 (D): HA 4.685 4.685 4.674 0.011 RESID 103 (D): C 174.017 174.017 177.039 -3.022 RESID 103 (D): CA 50.520 50.520 54.412 -3.892 RESID 103 (D): CB 39.240 39.240 42.259 -3.019 RESID 103 (D): H 7.977 7.977 8.328 -0.351 RESID 104 (G): N 112.126 112.126 108.323 3.803 RESID 104 (G): C 169.676 169.676 175.037 -5.361 RESID 104 (G): CA 41.497 41.497 45.934 -4.438 RESID 104 (G): H 8.199 8.199 7.758 0.441 RESID 105 (V): N 121.188 121.188 120.556 0.632 RESID 105 (V): HA 3.783 3.783 4.146 -0.363 RESID 105 (V): C 172.402 172.402 174.849 -2.447 RESID 105 (V): CA 60.873 60.873 63.229 -2.356 RESID 105 (V): CB 31.497 31.497 32.486 -0.989 RESID 105 (V): H 7.968 7.968 7.916 0.052 RESID 106 (Q): N 120.875 120.875 120.851 0.024 RESID 106 (Q): HA 4.382 4.382 4.117 0.265 RESID 106 (Q): C 173.365 173.365 174.742 -1.377 RESID 106 (Q): CA 51.797 51.797 54.785 -2.989 RESID 106 (Q): CB 26.496 26.496 28.018 -1.522 RESID 106 (Q): H 8.891 8.891 8.035 0.856 RESID 107 (W): N 128.688 128.688 126.399 2.289 RESID 107 (W): HA 4.392 4.392 4.966 -0.574 RESID 107 (W): C 172.642 172.642 176.563 -3.921 RESID 107 (W): CA 54.623 54.623 53.693 0.930 RESID 107 (W): CB 28.997 28.997 28.612 0.385 RESID 107 (W): H 8.938 8.938 8.008 0.930 RESID 108 (T): N 121.500 121.500 121.836 -0.336 RESID 108 (T): HA 4.200 4.200 4.313 -0.113 RESID 108 (T): C 170.541 170.541 175.229 -4.688 RESID 108 (T): CA 58.998 58.998 62.306 -3.308 RESID 108 (T): CB 67.748 67.748 68.246 -0.498 RESID 108 (T): H 8.967 8.967 8.890 0.077 RESID 109 (V): N 128.063 128.063 122.061 6.002 RESID 109 (V): HA 4.163 4.163 4.135 0.028 RESID 109 (V): C 173.011 173.011 174.899 -1.888 RESID 109 (V): CA 59.623 59.623 61.218 -1.595 RESID 109 (V): CB 28.997 28.997 31.929 -2.932 RESID 109 (V): H 8.720 8.720 7.718 1.002 RESID 110 (Y): N 129.625 129.625 116.465 13.160 RESID 110 (Y): HA 4.134 4.134 4.239 -0.105 RESID 110 (Y): C 172.043 172.043 175.588 -3.545 RESID 110 (Y): CA 57.742 57.742 58.193 -0.451 RESID 110 (Y): CB 36.040 36.040 36.375 -0.335 RESID 110 (Y): H 9.250 9.250 7.889 1.361 RESID 111 (E): N 128.688 128.688 119.650 9.038 RESID 111 (E): HA 4.582 4.582 4.289 0.293 RESID 111 (E): C 171.799 171.799 176.023 -4.224 RESID 111 (E): CA 51.498 51.498 57.080 -5.582 RESID 111 (E): CB 30.872 30.872 30.458 0.414 RESID 111 (E): H 7.531 7.531 8.125 -0.594 RESID 112 (E): N 116.640 116.640 119.071 -2.431 RESID 112 (E): HA 4.231 4.231 4.279 -0.048 RESID 112 (E): C 173.234 173.234 176.395 -3.161 RESID 112 (E): CA 53.373 53.373 57.632 -4.259 RESID 112 (E): CB 31.497 31.497 29.732 1.765 RESID 112 (E): H 8.032 8.032 8.678 -0.646 RESID 113 (Q): N 120.026 120.026 120.260 -0.234 RESID 113 (Q): HA 3.805 3.805 4.167 -0.362 RESID 113 (Q): C 173.764 173.764 176.823 -3.059 RESID 113 (Q): CA 53.756 53.756 57.596 -3.840 RESID 113 (Q): CB 23.750 23.750 28.931 -5.181 RESID 113 (Q): H 9.371 9.371 8.502 0.869 RESID 114 (G): N 104.938 104.938 106.928 -1.990 RESID 114 (G): C 171.267 171.267 174.472 -3.205 RESID 114 (G): CA 42.747 42.747 45.635 -2.888 RESID 114 (G): H 8.749 8.749 8.449 0.300 RESID 115 (S): N 113.391 113.391 114.759 -1.368 RESID 115 (S): HA 4.689 4.689 4.581 0.108 RESID 115 (S): C 170.661 170.661 173.519 -2.858 RESID 115 (S): CA 53.998 53.998 58.385 -4.386 RESID 115 (S): CB 62.940 62.940 64.956 -2.016 RESID 115 (S): H 7.480 7.480 8.011 -0.531 RESID 116 (S): N 118.362 118.362 115.246 3.116 RESID 116 (S): HA 4.127 4.127 4.572 -0.445 RESID 116 (S): C 171.149 171.149 172.914 -1.765 RESID 116 (S): CA 56.520 56.520 58.402 -1.882 RESID 116 (S): CB 60.320 60.320 64.079 -3.759 RESID 116 (S): H 8.617 8.617 7.725 0.892 RESID 117 (K): N 127.630 127.630 123.104 4.526 RESID 117 (K): HA 4.115 4.115 4.336 -0.221 RESID 117 (K): C 171.604 171.604 177.478 -5.874 RESID 117 (K): CA 52.780 52.780 56.175 -3.395 RESID 117 (K): CB 31.100 31.100 33.119 -2.019 RESID 117 (K): H 8.393 8.393 7.945 0.448 RESID 118 (V): N 128.063 128.063 119.510 8.553 RESID 118 (V): HA 4.031 4.031 4.255 -0.224 RESID 118 (V): C 173.267 173.267 175.677 -2.410 RESID 118 (V): CA 58.998 58.998 62.384 -3.386 RESID 118 (V): CB 27.747 27.747 32.972 -5.225 RESID 118 (V): H 8.486 8.486 7.907 0.579 RESID 119 (F): N 128.375 128.375 122.024 6.351 RESID 119 (F): HA 3.955 3.955 4.564 -0.609 RESID 119 (F): C 173.331 173.331 174.578 -1.247 RESID 119 (F): CA 55.873 55.873 56.902 -1.029 RESID 119 (F): CB 36.497 36.497 38.131 -1.634 RESID 119 (F): H 9.197 9.197 8.295 0.902 RESID 120 (Q): N 119.938 119.938 123.228 -3.290 RESID 120 (Q): HA 3.980 3.980 5.060 -1.080 RESID 120 (Q): C 172.287 172.287 175.524 -3.237 RESID 120 (Q): CA 53.373 53.373 53.627 -0.254 RESID 120 (Q): CB 25.871 25.871 30.654 -4.783 RESID 120 (Q): H 8.798 8.798 7.869 0.929 RESID 121 (G): N 112.751 112.751 111.346 1.405 RESID 121 (G): C 169.807 169.807 173.839 -4.032 RESID 121 (G): CA 40.872 40.872 44.959 -4.087 RESID 121 (G): H 7.969 7.969 8.086 -0.117 RESID 122 (N): N 119.938 119.938 122.758 -2.820 RESID 122 (N): HA 4.297 4.297 5.058 -0.761 RESID 122 (N): C 169.146 169.146 176.374 -7.228 RESID 122 (N): CA 53.373 53.373 53.544 -0.171 RESID 122 (N): CB 40.872 40.872 38.856 2.016 RESID 122 (N): H 8.279 8.279 8.553 -0.274 RESID 123 (L): N 114.313 114.313 115.025 -0.712 RESID 123 (L): HA 3.848 3.848 3.918 -0.070 RESID 123 (L): C 172.092 172.092 175.104 -3.012 RESID 123 (L): CA 51.498 51.498 55.164 -3.666 RESID 123 (L): CB 41.497 41.497 40.031 1.466 RESID 123 (L): H 8.416 8.416 8.039 0.377 RESID 124 (D): N 115.563 115.563 115.670 -0.107 RESID 124 (D): HA 3.976 3.976 3.343 0.633 RESID 124 (D): C 171.626 171.626 176.571 -4.945 RESID 124 (D): CA 50.040 50.040 55.379 -5.339 RESID 124 (D): CB 37.480 37.480 40.029 -2.550 RESID 124 (D): H 6.768 6.768 7.952 -1.184 RESID 125 (N): N 106.813 106.813 116.505 -9.692 RESID 125 (N): HA 4.503 4.503 4.668 -0.165 RESID 125 (N): C 170.395 170.395 175.271 -4.876 RESID 125 (N): CA 52.123 52.123 54.574 -2.451 RESID 125 (N): CB 35.247 35.247 39.423 -4.176 RESID 125 (N): H 8.638 8.638 8.528 0.110 RESID 126 (N): N 113.376 113.376 116.864 -3.488 RESID 126 (N): HA 5.091 5.091 4.745 0.346 RESID 126 (N): C 174.859 174.859 174.279 0.580 RESID 126 (N): CA 50.248 50.248 53.426 -3.179 RESID 126 (N): CB 39.622 39.622 38.990 0.632 RESID 126 (N): H 7.781 7.781 8.137 -0.356 RESID 127 (S): N 121.403 121.403 115.235 6.168 RESID 127 (S): HA 3.972 3.972 4.632 -0.660 RESID 127 (S): C 171.620 171.620 173.599 -1.979 RESID 127 (S): CA 57.630 57.630 57.377 0.253 RESID 127 (S): CB 58.515 58.515 64.320 -5.805 RESID 127 (S): H 9.296 9.296 7.584 1.712 RESID 128 (H): N 123.065 123.065 123.858 -0.793 RESID 128 (H): HA 4.528 4.528 5.302 -0.774 RESID 128 (H): C 173.986 173.986 174.354 -0.368 RESID 128 (H): CA 52.123 52.123 54.611 -2.487 RESID 128 (H): CB 29.622 29.622 30.665 -1.043 RESID 128 (H): H 9.011 9.011 8.711 0.300 RESID 129 (K): N 122.465 122.465 122.813 -0.348 RESID 129 (K): HA 4.717 4.717 4.378 0.339 RESID 129 (K): C 171.766 171.766 174.637 -2.871 RESID 129 (K): CA 52.172 52.172 55.105 -2.933 RESID 129 (K): CB 31.037 31.037 34.826 -3.789 RESID 129 (K): H 8.282 8.282 8.554 -0.272 RESID 130 (K): N 134.203 134.203 124.330 9.873 RESID 130 (K): HA 5.071 5.071 4.722 0.349 RESID 130 (K): C 172.047 172.047 175.243 -3.196 RESID 130 (K): CA 51.820 51.820 54.462 -2.642 RESID 130 (K): CB 31.150 31.150 34.893 -3.743 RESID 130 (K): H 9.318 9.318 8.239 1.079 RESID 131 (N): N 124.625 124.625 118.770 5.855 RESID 131 (N): HA 5.062 5.062 4.969 0.093 RESID 131 (N): C 169.738 169.738 174.549 -4.811 RESID 131 (N): CA 49.623 49.623 52.348 -2.725 RESID 131 (N): CB 40.247 40.247 40.393 -0.146 RESID 131 (N): H 9.109 9.109 8.404 0.705 RESID 132 (I): N 120.250 120.250 122.219 -1.969 RESID 132 (I): HA 4.181 4.181 3.967 0.214 RESID 132 (I): C 173.527 173.527 176.664 -3.137 RESID 132 (I): CA 55.873 55.873 61.569 -5.696 RESID 132 (I): CB 36.497 36.497 39.212 -2.715 RESID 132 (I): H 8.528 8.528 8.512 0.016 RESID 133 (F): N 126.500 126.500 119.923 6.577 RESID 133 (F): HA 4.747 4.747 4.536 0.211 RESID 133 (F): C 173.046 173.046 174.885 -1.839 RESID 133 (F): CA 52.748 52.748 56.511 -3.763 RESID 133 (F): CB 34.622 34.622 36.372 -1.750 RESID 133 (F): H 7.928 7.928 7.907 0.021 RESID 134 (E): N 125.250 125.250 121.455 3.795 RESID 134 (E): HA 4.067 4.067 4.038 0.029 RESID 134 (E): C 174.143 174.143 176.818 -2.675 RESID 134 (E): CA 56.498 56.498 57.971 -1.473 RESID 134 (E): CB 27.121 27.121 29.902 -2.781 RESID 134 (E): H 8.537 8.537 8.179 0.358 RESID 135 (K): N 116.343 116.343 116.634 -0.291 RESID 135 (K): HA 4.872 4.872 4.696 0.176 RESID 135 (K): CA 50.045 50.045 54.470 -4.425 RESID 135 (K): CB 30.255 30.255 33.452 -3.197 RESID 135 (K): H 7.819 7.819 8.133 -0.314 RESID 136 (P): HA 4.279 4.279 5.201 -0.922 RESID 136 (P): C 172.119 172.119 176.356 -4.237 RESID 136 (P): CA 61.117 61.117 62.594 -1.477 RESID 136 (P): CB 30.550 30.550 32.417 -1.867 RESID 137 (F): N 115.563 115.563 117.138 -1.575 RESID 137 (F): HA 5.053 5.053 4.680 0.373 RESID 137 (F): C 170.026 170.026 173.958 -3.932 RESID 137 (F): CA 50.248 50.248 57.659 -7.411 RESID 137 (F): CB 38.372 38.372 42.475 -4.103 RESID 137 (F): H 6.978 6.978 8.171 -1.193 RESID 138 (M): N 118.375 118.375 119.898 -1.523 RESID 138 (M): HA 5.435 5.435 5.091 0.344 RESID 138 (M): C 173.738 173.738 174.687 -0.949 RESID 138 (M): CA 49.623 49.623 55.865 -6.242 RESID 138 (M): CB 29.160 29.160 33.383 -4.223 RESID 138 (M): H 8.373 8.373 8.865 -0.492 RESID 139 (A): N 124.000 124.000 123.916 0.084 RESID 139 (A): HA 4.902 4.902 4.682 0.220 RESID 139 (A): C 172.524 172.524 175.129 -2.605 RESID 139 (A): CA 49.623 49.623 51.686 -2.063 RESID 139 (A): CB 21.496 21.496 23.188 -1.692 RESID 139 (A): H 9.138 9.138 8.564 0.574 RESID 140 (R): N 118.375 118.375 121.841 -3.466 RESID 140 (R): HA 4.793 4.793 4.892 -0.099 RESID 140 (R): C 169.878 169.878 174.857 -4.979 RESID 140 (R): CA 53.935 53.935 56.032 -2.096 RESID 140 (R): CB 29.432 29.432 35.071 -5.639 RESID 140 (R): H 7.584 7.584 8.927 -1.343 RESID 141 (Y): N 114.631 114.631 119.151 -4.520 RESID 141 (Y): HA 5.770 5.770 5.429 0.341 RESID 141 (Y): C 173.531 173.531 173.046 0.485 RESID 141 (Y): CA 52.569 52.569 57.099 -4.530 RESID 141 (Y): CB 40.260 40.260 41.861 -1.601 RESID 141 (Y): H 8.703 8.703 8.486 0.217 RESID 142 (V): N 120.250 120.250 121.566 -1.316 RESID 142 (V): HA 5.143 5.143 4.524 0.619 RESID 142 (V): C 171.686 171.686 173.073 -1.387 RESID 142 (V): CA 58.373 58.373 59.257 -0.884 RESID 142 (V): CB 33.997 33.997 35.202 -1.205 RESID 142 (V): H 9.028 9.028 8.522 0.506 RESID 143 (R): N 125.250 125.250 122.454 2.796 RESID 143 (R): HA 5.674 5.674 4.386 1.288 RESID 143 (R): C 172.376 172.376 173.829 -1.453 RESID 143 (R): CA 51.498 51.498 54.486 -2.989 RESID 143 (R): CB 33.060 33.060 34.041 -0.981 RESID 143 (R): H 9.607 9.607 8.884 0.723 RESID 144 (V): N 121.188 121.188 123.566 -2.378 RESID 144 (V): HA 4.321 4.321 5.066 -0.745 RESID 144 (V): C 171.779 171.779 174.225 -2.446 RESID 144 (V): CA 59.623 59.623 60.709 -1.086 RESID 144 (V): CB 30.247 30.247 35.034 -4.787 RESID 144 (V): H 8.708 8.708 8.437 0.271 RESID 145 (L): N 127.200 127.200 127.206 -0.006 RESID 145 (L): HA 4.226 4.226 5.198 -0.972 RESID 145 (L): CA 48.621 48.621 51.801 -3.180 RESID 145 (L): CB 38.177 38.177 46.306 -8.129 RESID 145 (L): H 8.806 8.806 9.117 -0.311 RESID 146 (P): HA 4.465 4.465 4.878 -0.413 RESID 146 (P): C 172.968 172.968 176.011 -3.043 RESID 146 (P): CA 61.286 61.286 63.205 -1.919 RESID 146 (P): CB 30.337 30.337 32.866 -2.529 RESID 147 (V): N 124.000 124.000 122.130 1.870 RESID 147 (V): HA 4.267 4.267 4.522 -0.255 RESID 147 (V): C 172.048 172.048 176.331 -4.283 RESID 147 (V): CA 60.873 60.873 62.915 -2.042 RESID 147 (V): CB 30.872 30.872 33.669 -2.797 RESID 147 (V): H 9.072 9.072 9.107 -0.035 RESID 148 (S): N 111.753 111.753 118.394 -6.641 RESID 148 (S): HA 3.739 3.739 4.569 -0.830 RESID 148 (S): C 171.417 171.417 172.975 -1.558 RESID 148 (S): CA 54.550 54.550 57.498 -2.948 RESID 148 (S): CB 63.030 63.030 63.658 -0.628 RESID 148 (S): H 7.938 7.938 8.102 -0.164 RESID 149 (W): N 118.688 118.688 125.350 -6.662 RESID 149 (W): HA 5.193 5.193 5.131 0.062 RESID 149 (W): C 169.612 169.612 174.649 -5.037 RESID 149 (W): CA 53.373 53.373 55.385 -2.012 RESID 149 (W): CB 27.747 27.747 31.263 -3.516 RESID 149 (W): H 7.892 7.892 7.882 0.010 RESID 150 (H): N 120.563 120.563 121.319 -0.756 RESID 150 (H): HA 4.419 4.419 4.705 -0.286 RESID 150 (H): C 172.754 172.754 175.129 -2.375 RESID 150 (H): CA 52.380 52.380 56.109 -3.729 RESID 150 (H): CB 27.232 27.232 32.141 -4.909 RESID 150 (H): H 8.910 8.910 8.621 0.289 RESID 151 (N): N 120.234 120.234 122.555 -2.321 RESID 151 (N): HA 3.817 3.817 4.293 -0.476 RESID 151 (N): C 172.802 172.802 174.678 -1.876 RESID 151 (N): CA 55.790 55.790 56.030 -0.240 RESID 151 (N): CB 33.860 33.860 37.819 -3.959 RESID 151 (N): H 8.834 8.834 8.909 -0.075 RESID 152 (R): N 120.345 120.345 118.964 1.381 RESID 152 (R): HA 4.284 4.284 4.533 -0.249 RESID 152 (R): C 170.460 170.460 174.329 -3.869 RESID 152 (R): CA 52.088 52.088 55.018 -2.930 RESID 152 (R): CB 32.910 32.910 33.197 -0.287 RESID 152 (R): H 8.857 8.857 8.305 0.552 RESID 153 (I): N 117.125 117.125 124.843 -7.718 RESID 153 (I): HA 3.092 3.092 3.846 -0.754 RESID 153 (I): C 169.144 169.144 174.484 -5.340 RESID 153 (I): CA 58.998 58.998 61.854 -2.856 RESID 153 (I): CB 34.622 34.622 36.365 -1.743 RESID 153 (I): H 6.456 6.456 8.486 -2.030 RESID 154 (T): N 126.813 126.813 121.771 5.042 RESID 154 (T): HA 5.250 5.250 4.644 0.606 RESID 154 (T): C 170.209 170.209 173.316 -3.107 RESID 154 (T): CA 57.748 57.748 61.545 -3.797 RESID 154 (T): CB 69.624 69.624 69.511 0.113 RESID 154 (T): H 5.970 5.970 8.248 -2.278 RESID 155 (L): N 123.766 123.766 126.529 -2.763 RESID 155 (L): HA 3.699 3.699 5.221 -1.522 RESID 155 (L): C 172.607 172.607 174.068 -1.461 RESID 155 (L): CA 51.640 51.640 53.663 -2.023 RESID 155 (L): CB 47.818 47.818 47.416 0.402 RESID 155 (L): H 9.256 9.256 8.489 0.767 RESID 156 (R): N 120.868 120.868 118.072 2.796 RESID 156 (R): HA 3.825 3.825 4.786 -0.961 RESID 156 (R): C 172.255 172.255 173.972 -1.717 RESID 156 (R): CA 54.072 54.072 55.081 -1.009 RESID 156 (R): CB 33.362 33.362 32.070 1.292 RESID 156 (R): H 8.576 8.576 8.436 0.140 RESID 157 (L): N 120.471 120.471 121.695 -1.224 RESID 157 (L): HA 5.327 5.327 5.140 0.187 RESID 157 (L): C 172.753 172.753 176.263 -3.510 RESID 157 (L): CA 52.052 52.052 53.954 -1.902 RESID 157 (L): CB 45.176 45.176 43.919 1.257 RESID 157 (L): H 7.711 7.711 8.430 -0.719 RESID 158 (E): N 120.250 120.250 122.431 -2.181 RESID 158 (E): HA 4.408 4.408 4.780 -0.372 RESID 158 (E): C 171.389 171.389 174.675 -3.286 RESID 158 (E): CA 52.440 52.440 54.722 -2.282 RESID 158 (E): CB 33.990 33.990 34.630 -0.640 RESID 158 (E): H 8.877 8.877 9.034 -0.157 RESID 159 (L): N 126.250 126.250 120.287 5.963 RESID 159 (L): HA 5.047 5.047 4.904 0.143 RESID 159 (L): C 171.438 171.438 175.905 -4.467 RESID 159 (L): CA 50.437 50.437 53.914 -3.477 RESID 159 (L): CB 44.175 44.175 43.680 0.495 RESID 159 (L): H 9.110 9.110 8.415 0.695 RESID 160 (L): N 119.938 119.938 121.395 -1.457 RESID 160 (L): HA 5.106 5.106 5.294 -0.188 RESID 160 (L): C 173.932 173.932 176.966 -3.034 RESID 160 (L): CA 48.998 48.998 53.345 -4.347 RESID 160 (L): CB 41.497 41.497 44.049 -2.552 RESID 160 (L): H 8.016 8.016 8.943 -0.927 RESID 161 (G): N 108.063 108.063 107.599 0.464 RESID 161 (G): C 169.525 169.525 172.935 -3.410 RESID 161 (G): CA 44.622 44.622 44.372 0.250 RESID 161 (G): H 8.995 8.995 8.512 0.483 RESID 162 (C): N 116.188 116.188 120.353 -4.165 RESID 162 (C): HA 5.056 5.056 5.203 -0.147 RESID 162 (C): C 171.731 171.731 175.455 -3.724 RESID 162 (C): CA 52.123 52.123 57.684 -5.561 RESID 162 (C): CB 39.080 39.080 27.978 11.102 RESID 162 (C): H 8.206 8.206 8.129 0.077 RESID 163 (L): N 124.938 124.938 119.935 5.003 RESID 163 (L): HA 4.230 4.230 4.024 0.206 RESID 163 (L): C 173.587 173.587 175.618 -2.031 RESID 163 (L): CA 52.123 52.123 55.971 -3.848 RESID 163 (L): CB 40.247 40.247 40.364 -0.117 RESID 163 (L): H 8.511 8.511 8.439 0.072 N HA C CA CB H RESID 4 (G): -0.177 ----- -2.798 -2.518 ----- -0.234 RESID 5 (H): -4.917 0.019 -2.674 -3.137 -2.572 -0.315 RESID 6 (G): 2.201 ----- -2.626 -2.703 ----- 0.203 RESID 7 (C): -3.022 -0.141 -3.022 -4.174 14.875 -0.151 RESID 8 (S): 1.610 -0.581 -3.785 -3.861 -3.534 0.892 RESID 9 (E): -3.313 -0.539 ----- -2.500 -2.524 -0.546 RESID 10 (P): ----- 0.080 -0.938 -2.937 -2.603 ----- RESID 11 (L): 9.402 -0.718 -3.000 -1.873 -3.271 0.144 RESID 12 (G): -4.484 ----- -1.357 -2.094 ----- -1.274 RESID 13 (L): 4.905 -0.332 1.564 -0.547 -5.140 2.037 RESID 14 (K): 2.490 -0.716 -1.396 -0.187 -3.145 1.410 RESID 15 (N): -3.948 -0.438 -4.065 -4.800 -4.717 0.143 RESID 16 (N): -9.423 -0.334 -3.815 -6.013 -4.072 -1.076 RESID 17 (T): 6.052 0.109 0.842 0.018 -0.836 0.343 RESID 18 (I): 1.720 0.200 ----- -4.519 -1.371 0.122 RESID 19 (P): ----- 0.002 -2.108 -2.791 -1.824 ----- RESID 20 (D): 5.251 0.445 0.063 0.770 -0.713 0.230 RESID 21 (S): -3.965 -0.677 -1.249 -0.363 -4.644 0.425 RESID 22 (Q): 1.798 -0.568 -3.908 -2.023 -4.112 0.099 RESID 23 (M): 2.205 0.595 -4.072 -2.477 -3.984 0.053 RESID 24 (S): 3.643 0.030 1.787 -3.203 -1.706 0.850 RESID 25 (A): -6.870 -0.323 -2.419 -0.643 0.016 0.385 RESID 26 (S): 0.332 1.815 -0.820 -3.987 0.011 -1.086 RESID 27 (S): 2.934 0.612 -2.618 -1.613 -5.251 -0.017 RESID 28 (S): -5.573 0.200 -5.856 -0.197 -2.135 0.015 RESID 29 (Y): 3.062 -0.141 -6.366 -5.359 -1.058 -0.273 RESID 30 (K): 8.807 0.352 ----- -7.225 -1.805 -0.591 RESID 36 (A): ----- 0.277 -2.644 -1.639 -2.514 ----- RESID 37 (F): -2.084 0.663 -5.512 -7.824 -2.631 -0.598 RESID 38 (G): -2.117 ----- -3.234 -2.951 ----- -1.493 RESID 39 (W): -1.185 -0.431 ----- -2.377 -2.341 1.009 RESID 41 (P): ----- -0.250 -1.132 0.054 -3.513 ----- RESID 42 (H): -3.475 1.136 -2.241 -1.931 -0.949 -1.305 RESID 43 (L): 1.675 -0.413 -1.559 -3.239 -4.471 -0.720 RESID 44 (G): 1.024 ----- -2.090 0.347 ----- -0.337 RESID 45 (R): 4.893 0.593 -3.104 -4.052 0.524 0.803 RESID 46 (L): 2.768 -0.558 -5.044 -2.657 -1.143 -0.693 RESID 47 (D): 2.100 -0.044 -1.735 -1.625 -3.716 1.612 RESID 48 (N): 3.795 0.104 -3.084 -1.845 -4.184 0.026 RESID 49 (Q): 1.509 0.454 -3.802 -5.921 0.445 -0.297 RESID 50 (G): -1.977 ----- -4.925 -5.969 ----- -0.257 RESID 51 (K): 1.593 -0.650 -2.940 -0.124 -2.364 -0.095 RESID 52 (I): -3.757 -1.054 -2.813 -4.587 -4.064 -0.742 RESID 53 (N): 8.000 -0.140 -5.626 -4.347 -2.748 -1.668 RESID 54 (A): -1.343 0.198 -4.004 -3.600 -0.640 -0.634 RESID 55 (W): -7.889 0.173 -0.357 -3.773 -4.404 -0.725 RESID 56 (T): 4.378 -0.028 -3.238 -3.191 -2.166 -0.052 RESID 57 (A): 5.285 -0.833 -1.443 -1.543 -4.357 -1.117 RESID 58 (Q): 2.113 0.278 -5.453 -1.028 -2.995 0.083 RESID 59 (S): -6.717 -0.137 -2.512 -5.317 0.095 -1.047 RESID 60 (N): 3.529 -0.135 -2.778 -6.169 -2.982 -0.201 RESID 61 (S): 3.963 -0.003 -4.495 -2.264 -2.916 -0.793 RESID 62 (A): -0.771 -0.153 -2.421 -3.673 -3.210 0.235 RESID 63 (K): 1.060 0.280 -2.435 -3.565 -2.036 0.156 RESID 64 (E): 0.939 0.558 ----- -4.041 -3.218 0.058 RESID 65 (W): -8.583 0.106 -3.365 -1.464 -3.115 1.425 RESID 66 (L): -4.554 -0.182 -2.993 -1.976 -2.494 -1.134 RESID 67 (Q): 1.648 0.707 -2.630 -1.341 -1.299 0.699 RESID 68 (V): 4.456 -0.020 -2.734 -2.553 -0.328 0.767 RESID 69 (D): -2.033 -0.439 -1.208 -3.959 -4.357 0.072 RESID 70 (L): -2.888 -0.525 -1.522 -1.033 -4.485 0.475 RESID 71 (G): 5.792 ----- -6.251 -3.892 ----- 1.003 RESID 72 (T): -1.796 -0.158 -5.781 -4.866 -3.076 -0.521 RESID 73 (Q): 0.646 -0.379 -1.573 -3.015 -1.441 -0.370 RESID 74 (R): 2.615 -0.144 -4.150 -3.635 -2.522 0.353 RESID 75 (Q): -1.741 -0.068 -4.389 -2.545 -2.863 -0.138 RESID 76 (V): 7.207 -0.313 -2.904 -0.695 -4.087 -0.115 RESID 77 (T): -2.325 -0.281 -1.287 -2.704 -1.741 0.233 RESID 78 (G): 2.228 ----- -3.304 -2.455 ----- -0.002 RESID 79 (I): 1.864 -0.439 -5.124 -2.257 -3.417 -0.097 RESID 80 (I): 4.478 0.041 -0.904 -3.338 -3.962 -0.178 RESID 81 (T): -11.272 0.042 -1.400 -2.440 -0.726 -0.607 RESID 82 (Q): -0.010 0.029 -0.871 -3.151 -0.289 0.425 RESID 83 (G): 2.862 ----- -2.613 -2.031 ----- 0.603 RESID 84 (A): -0.881 -0.219 -3.455 -0.338 -3.622 1.002 RESID 85 (R): 1.079 0.141 -3.484 -2.461 -1.713 -0.146 RESID 86 (D): 3.060 0.171 -2.617 -2.569 -0.715 -0.279 RESID 87 (F): 5.099 -0.202 -2.716 -1.435 -3.432 1.028 RESID 88 (G): 0.559 ----- -4.787 -2.982 ----- 0.313 RESID 89 (H): -3.998 0.129 -2.762 -2.598 -2.244 0.040 RESID 90 (I): -7.176 -0.145 -2.762 0.187 -1.178 0.532 RESID 91 (Q): 1.850 0.282 -3.602 -2.538 -3.934 0.208 RESID 92 (Y): 0.954 0.224 -3.056 -3.473 -3.689 -0.844 RESID 93 (V): 0.151 0.008 -3.358 -1.180 -3.242 1.700 RESID 94 (A): 3.134 0.097 -1.669 -3.039 -3.111 -0.221 RESID 95 (S): -2.657 0.504 -1.928 -2.598 -1.756 0.008 RESID 96 (Y): -4.396 0.248 -4.381 -0.981 -3.436 -0.183 RESID 97 (K): -4.015 0.670 -1.721 -3.134 -0.004 0.626 RESID 98 (V): -4.882 0.191 -3.434 -0.830 -0.981 1.597 RESID 99 (A): -4.644 0.527 -2.495 -3.523 -1.095 -0.082 RESID 100 (H): -3.348 1.136 -3.308 -3.104 -2.603 0.595 RESID 101 (S): -4.141 -0.725 -2.857 -1.372 -3.785 0.048 RESID 102 (D): -1.310 0.358 -2.845 -3.442 -1.518 0.385 RESID 103 (D): -1.572 0.011 -3.022 -3.892 -3.019 -0.351 RESID 104 (G): 3.803 ----- -5.361 -4.438 ----- 0.441 RESID 105 (V): 0.632 -0.363 -2.447 -2.356 -0.989 0.052 RESID 106 (Q): 0.024 0.265 -1.377 -2.989 -1.522 0.856 RESID 107 (W): 2.289 -0.574 -3.921 0.930 0.385 0.930 RESID 108 (T): -0.336 -0.113 -4.688 -3.308 -0.498 0.077 RESID 109 (V): 6.002 0.028 -1.888 -1.595 -2.932 1.002 RESID 110 (Y): 13.160 -0.105 -3.545 -0.451 -0.335 1.361 RESID 111 (E): 9.038 0.293 -4.224 -5.582 0.414 -0.594 RESID 112 (E): -2.431 -0.048 -3.161 -4.259 1.765 -0.646 RESID 113 (Q): -0.234 -0.362 -3.059 -3.840 -5.181 0.869 RESID 114 (G): -1.990 ----- -3.205 -2.888 ----- 0.300 RESID 115 (S): -1.368 0.108 -2.858 -4.386 -2.016 -0.531 RESID 116 (S): 3.116 -0.445 -1.765 -1.882 -3.759 0.892 RESID 117 (K): 4.526 -0.221 -5.874 -3.395 -2.019 0.448 RESID 118 (V): 8.553 -0.224 -2.410 -3.386 -5.225 0.579 RESID 119 (F): 6.351 -0.609 -1.247 -1.029 -1.634 0.902 RESID 120 (Q): -3.290 -1.080 -3.237 -0.254 -4.783 0.929 RESID 121 (G): 1.405 ----- -4.032 -4.087 ----- -0.117 RESID 122 (N): -2.820 -0.761 -7.228 -0.171 2.016 -0.274 RESID 123 (L): -0.712 -0.070 -3.012 -3.666 1.466 0.377 RESID 124 (D): -0.107 0.633 -4.945 -5.339 -2.550 -1.184 RESID 125 (N): -9.692 -0.165 -4.876 -2.451 -4.176 0.110 RESID 126 (N): -3.488 0.346 0.580 -3.179 0.632 -0.356 RESID 127 (S): 6.168 -0.660 -1.979 0.253 -5.805 1.712 RESID 128 (H): -0.793 -0.774 -0.368 -2.487 -1.043 0.300 RESID 129 (K): -0.348 0.339 -2.871 -2.933 -3.789 -0.272 RESID 130 (K): 9.873 0.349 -3.196 -2.642 -3.743 1.079 RESID 131 (N): 5.855 0.093 -4.811 -2.725 -0.146 0.705 RESID 132 (I): -1.969 0.214 -3.137 -5.696 -2.715 0.016 RESID 133 (F): 6.577 0.211 -1.839 -3.763 -1.750 0.021 RESID 134 (E): 3.795 0.029 -2.675 -1.473 -2.781 0.358 RESID 135 (K): -0.291 0.176 ----- -4.425 -3.197 -0.314 RESID 136 (P): ----- -0.922 -4.237 -1.477 -1.867 ----- RESID 137 (F): -1.575 0.373 -3.932 -7.411 -4.103 -1.193 RESID 138 (M): -1.523 0.344 -0.949 -6.242 -4.223 -0.492 RESID 139 (A): 0.084 0.220 -2.605 -2.063 -1.692 0.574 RESID 140 (R): -3.466 -0.099 -4.979 -2.096 -5.639 -1.343 RESID 141 (Y): -4.520 0.341 0.485 -4.530 -1.601 0.217 RESID 142 (V): -1.316 0.619 -1.387 -0.884 -1.205 0.506 RESID 143 (R): 2.796 1.288 -1.453 -2.989 -0.981 0.723 RESID 144 (V): -2.378 -0.745 -2.446 -1.086 -4.787 0.271 RESID 145 (L): -0.006 -0.972 ----- -3.180 -8.129 -0.311 RESID 146 (P): ----- -0.413 -3.043 -1.919 -2.529 ----- RESID 147 (V): 1.870 -0.255 -4.283 -2.042 -2.797 -0.035 RESID 148 (S): -6.641 -0.830 -1.558 -2.948 -0.628 -0.164 RESID 149 (W): -6.662 0.062 -5.037 -2.012 -3.516 0.010 RESID 150 (H): -0.756 -0.286 -2.375 -3.729 -4.909 0.289 RESID 151 (N): -2.321 -0.476 -1.876 -0.240 -3.959 -0.075 RESID 152 (R): 1.381 -0.249 -3.869 -2.930 -0.287 0.552 RESID 153 (I): -7.718 -0.754 -5.340 -2.856 -1.743 -2.030 RESID 154 (T): 5.042 0.606 -3.107 -3.797 0.113 -2.278 RESID 155 (L): -2.763 -1.522 -1.461 -2.023 0.402 0.767 RESID 156 (R): 2.796 -0.961 -1.717 -1.009 1.292 0.140 RESID 157 (L): -1.224 0.187 -3.510 -1.902 1.257 -0.719 RESID 158 (E): -2.181 -0.372 -3.286 -2.282 -0.640 -0.157 RESID 159 (L): 5.963 0.143 -4.467 -3.477 0.495 0.695 RESID 160 (L): -1.457 -0.188 -3.034 -4.347 -2.552 -0.927 RESID 161 (G): 0.464 ----- -3.410 0.250 ----- 0.483 RESID 162 (C): -4.165 -0.147 -3.724 -5.561 11.102 0.077 RESID 163 (L): 5.003 0.206 -2.031 -3.848 -0.117 0.072 DATA CS_STAT_INFO N RMS: 4.295 ppm Count: 148 Average Difference: -0.240 +/- 4.303 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 169 Average Difference: 0.089 +/- 0.521 ppm DATA CS_STAT_INFO C RMS: 3.286 ppm Count: 148 Average Difference: 2.898 +/- 1.556 ppm DATA CS_STAT_INFO CA RMS: 3.213 ppm Count: 155 Average Difference: 2.742 +/- 1.679 ppm DATA CS_STAT_INFO CB RMS: 3.301 ppm Count: 141 Average Difference: 2.104 +/- 2.553 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 148 Average Difference: -0.051 +/- 0.740 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.635 -0.295 RESID 3 (S): C 172.158 172.158 173.989 -1.831 RESID 3 (S): CA 55.596 55.596 57.848 -2.252 RESID 3 (S): CB 61.140 61.140 65.059 -3.919 RESID 4 (G): N 110.700 110.700 111.498 -0.798 RESID 4 (G): C 171.344 171.344 174.685 -3.341 RESID 4 (G): CA 42.540 42.540 44.825 -2.285 RESID 4 (G): H 8.419 8.419 8.549 -0.130 RESID 5 (H): N 118.750 118.750 118.061 0.689 RESID 5 (H): HA 4.496 4.496 4.480 0.016 RESID 5 (H): C 173.122 173.122 175.552 -2.430 RESID 5 (H): CA 53.449 53.449 56.508 -3.058 RESID 5 (H): CB 27.900 27.900 31.386 -3.486 RESID 5 (H): H 8.310 8.310 7.961 0.349 RESID 6 (G): N 110.625 110.625 109.038 1.587 RESID 6 (G): C 171.322 171.322 173.686 -2.364 RESID 6 (G): CA 42.572 42.572 45.126 -2.554 RESID 6 (G): H 8.414 8.414 8.675 -0.261 RESID 7 (C): N 118.533 118.533 118.063 0.470 RESID 7 (C): HA 4.569 4.569 4.713 -0.144 RESID 7 (C): C 171.313 171.313 174.545 -3.232 RESID 7 (C): CA 53.315 53.315 57.543 -4.228 RESID 7 (C): CB 42.748 42.748 29.562 13.186 RESID 7 (C): H 8.322 8.322 8.142 0.180 RESID 8 (S): N 118.750 118.750 113.662 5.088 RESID 8 (S): HA 4.120 4.120 4.173 -0.053 RESID 8 (S): C 170.189 170.189 173.693 -3.504 RESID 8 (S): CA 54.031 54.031 58.697 -4.666 RESID 8 (S): CB 60.184 60.184 62.079 -1.895 RESID 8 (S): H 8.726 8.726 8.633 0.093 RESID 9 (E): N 122.438 122.438 120.326 2.112 RESID 9 (E): HA 4.389 4.389 4.890 -0.501 RESID 9 (E): CA 50.860 50.860 53.415 -2.555 RESID 9 (E): CB 27.660 27.660 30.594 -2.934 RESID 9 (E): H 8.372 8.372 8.330 0.042 RESID 10 (P): HA 4.560 4.560 4.484 0.076 RESID 10 (P): C 175.797 175.797 176.936 -1.139 RESID 10 (P): CA 59.984 59.984 63.013 -3.029 RESID 10 (P): CB 30.041 30.041 32.492 -2.451 RESID 11 (L): N 121.877 121.877 114.203 7.674 RESID 11 (L): HA 4.169 4.169 4.798 -0.629 RESID 11 (L): C 173.756 173.756 177.170 -3.414 RESID 11 (L): CA 52.713 52.713 54.677 -1.964 RESID 11 (L): CB 39.091 39.091 42.736 -3.645 RESID 11 (L): H 8.798 8.798 8.628 0.170 RESID 12 (G): N 102.751 102.751 106.748 -3.997 RESID 12 (G): C 172.634 172.634 173.960 -1.326 RESID 12 (G): CA 43.997 43.997 46.015 -2.018 RESID 12 (G): H 7.048 7.048 8.263 -1.215 RESID 13 (L): N 124.313 124.313 119.387 4.926 RESID 13 (L): HA 4.287 4.287 4.802 -0.515 RESID 13 (L): C 177.327 177.327 176.925 0.402 RESID 13 (L): CA 54.623 54.623 55.231 -0.608 RESID 13 (L): CB 37.747 37.747 43.268 -5.521 RESID 13 (L): H 9.924 9.924 8.169 1.755 RESID 14 (K): N 122.116 122.116 120.191 1.925 RESID 14 (K): HA 3.884 3.884 4.466 -0.582 RESID 14 (K): C 175.020 175.020 177.189 -2.169 RESID 14 (K): CA 57.131 57.131 57.381 -0.250 RESID 14 (K): CB 30.178 30.178 33.428 -3.251 RESID 14 (K): H 9.345 9.345 8.002 1.343 RESID 15 (N): N 112.751 112.751 116.579 -3.828 RESID 15 (N): HA 4.491 4.491 4.861 -0.370 RESID 15 (N): C 172.704 172.704 175.450 -2.746 RESID 15 (N): CA 48.998 48.998 53.569 -4.571 RESID 15 (N): CB 34.622 34.622 39.228 -4.606 RESID 15 (N): H 8.443 8.443 8.302 0.141 RESID 16 (N): N 109.313 109.313 118.893 -9.580 RESID 16 (N): HA 4.188 4.188 4.553 -0.364 RESID 16 (N): C 171.562 171.562 175.138 -3.576 RESID 16 (N): CA 49.103 49.103 54.596 -5.493 RESID 16 (N): CB 34.622 34.622 38.627 -4.005 RESID 16 (N): H 7.294 7.294 8.096 -0.802 RESID 17 (T): N 112.438 112.438 111.806 0.632 RESID 17 (T): HA 4.084 4.084 4.157 -0.073 RESID 17 (T): C 174.861 174.861 173.595 1.266 RESID 17 (T): CA 62.123 62.123 62.707 -0.584 RESID 17 (T): CB 66.498 66.498 67.840 -1.342 RESID 17 (T): H 8.265 8.265 7.976 0.289 RESID 18 (I): N 124.313 124.313 120.498 3.815 RESID 18 (I): HA 4.187 4.187 3.964 0.223 RESID 18 (I): CA 54.910 54.910 58.756 -3.846 RESID 18 (I): CB 34.970 34.970 36.388 -1.418 RESID 18 (I): H 7.719 7.719 8.053 -0.334 RESID 19 (P): HA 4.488 4.488 4.509 -0.021 RESID 19 (P): C 174.187 174.187 176.530 -2.343 RESID 19 (P): CA 59.682 59.682 62.473 -2.791 RESID 19 (P): CB 30.300 30.300 32.326 -2.026 RESID 20 (D): N 120.875 120.875 116.775 4.100 RESID 20 (D): HA 4.014 4.014 4.569 -0.555 RESID 20 (D): C 175.085 175.085 175.277 -0.192 RESID 20 (D): CA 55.248 55.248 54.171 1.077 RESID 20 (D): CB 37.747 37.747 38.470 -0.723 RESID 20 (D): H 8.634 8.634 8.733 -0.099 RESID 21 (S): N 110.286 110.286 114.889 -4.603 RESID 21 (S): HA 4.066 4.066 4.578 -0.512 RESID 21 (S): C 173.079 173.079 175.725 -2.646 RESID 21 (S): CA 57.230 57.230 58.379 -1.149 RESID 21 (S): CB 59.603 59.603 64.518 -4.915 RESID 21 (S): H 8.031 8.031 7.755 0.276 RESID 22 (Q): N 119.938 119.938 119.457 0.481 RESID 22 (Q): HA 4.364 4.364 4.380 -0.016 RESID 22 (Q): C 172.098 172.098 175.711 -3.613 RESID 22 (Q): CA 53.998 53.998 57.807 -3.809 RESID 22 (Q): CB 26.110 26.110 29.135 -3.025 RESID 22 (Q): H 7.678 7.678 7.419 0.259 RESID 23 (M): N 121.500 121.500 119.319 2.181 RESID 23 (M): HA 5.302 5.302 4.509 0.793 RESID 23 (M): C 170.918 170.918 174.746 -3.828 RESID 23 (M): CA 52.871 52.871 55.598 -2.727 RESID 23 (M): CB 31.500 31.500 34.730 -3.230 RESID 23 (M): H 7.883 7.883 7.732 0.151 RESID 24 (S): N 115.858 115.858 116.095 -0.237 RESID 24 (S): HA 4.623 4.623 4.801 -0.178 RESID 24 (S): C 173.500 173.500 172.197 1.303 RESID 24 (S): CA 54.611 54.611 57.587 -2.976 RESID 24 (S): CB 63.620 63.620 65.890 -2.270 RESID 24 (S): H 9.217 9.217 8.744 0.473 RESID 25 (A): N 118.063 118.063 126.373 -8.310 RESID 25 (A): HA 4.480 4.480 4.834 -0.354 RESID 25 (A): C 173.750 173.750 177.380 -3.630 RESID 25 (A): CA 48.998 48.998 49.837 -0.839 RESID 25 (A): CB 22.121 22.121 21.451 0.670 RESID 25 (A): H 8.414 8.414 8.236 0.178 RESID 26 (S): N 115.209 115.209 115.907 -0.698 RESID 26 (S): HA 5.650 5.650 3.953 1.697 RESID 26 (S): C 172.409 172.409 173.884 -1.475 RESID 26 (S): CA 57.180 57.180 60.811 -3.631 RESID 26 (S): CB 63.080 63.080 63.124 -0.044 RESID 26 (S): H 7.323 7.323 8.526 -1.203 RESID 27 (S): N 112.444 112.444 112.503 -0.059 RESID 27 (S): HA 4.492 4.492 3.521 0.971 RESID 27 (S): C 169.771 169.771 172.246 -2.475 RESID 27 (S): CA 55.860 55.860 57.241 -1.381 RESID 27 (S): CB 61.049 61.049 65.714 -4.665 RESID 27 (S): H 7.521 7.521 7.451 0.070 RESID 28 (S): N 111.275 111.275 118.387 -7.112 RESID 28 (S): HA 5.231 5.231 4.877 0.354 RESID 28 (S): C 169.778 169.778 174.785 -5.007 RESID 28 (S): CA 55.940 55.940 55.968 -0.028 RESID 28 (S): CB 63.580 63.580 65.230 -1.650 RESID 28 (S): H 8.603 8.603 8.294 0.309 RESID 29 (Y): N 126.113 126.113 124.601 1.512 RESID 29 (Y): HA 4.126 4.126 3.887 0.239 RESID 29 (Y): C 170.819 170.819 175.385 -4.566 RESID 29 (Y): CA 55.030 55.030 60.434 -5.404 RESID 29 (Y): CB 37.430 37.430 38.624 -1.194 RESID 29 (Y): H 8.348 8.348 7.599 0.749 RESID 30 (K): N 126.567 126.567 116.120 10.447 RESID 30 (K): HA 4.297 4.297 3.525 0.772 RESID 30 (K): CA 51.700 51.700 57.362 -5.662 RESID 30 (K): CB 30.900 30.900 32.632 -1.732 RESID 30 (K): H 7.681 7.681 8.003 -0.322 RESID 36 (A): HA 4.179 4.179 4.649 -0.470 RESID 36 (A): C 175.027 175.027 175.002 0.025 RESID 36 (A): CA 50.873 50.873 51.766 -0.893 RESID 36 (A): CB 15.871 15.871 20.424 -4.553 RESID 37 (F): N 117.750 117.750 116.378 1.372 RESID 37 (F): HA 4.683 4.683 4.842 -0.159 RESID 37 (F): C 171.796 171.796 175.211 -3.415 RESID 37 (F): CA 52.425 52.425 55.943 -3.518 RESID 37 (F): CB 36.420 36.420 38.506 -2.086 RESID 37 (F): H 7.773 7.773 7.676 0.097 RESID 38 (G): N 103.376 103.376 110.477 -7.101 RESID 38 (G): C 170.875 170.875 174.490 -3.615 RESID 38 (G): CA 42.122 42.122 44.176 -2.054 RESID 38 (G): H 6.889 6.889 8.261 -1.372 RESID 39 (W): N 120.563 120.563 122.689 -2.126 RESID 39 (W): HA 4.493 4.493 4.623 -0.130 RESID 39 (W): CA 53.373 53.373 54.927 -1.554 RESID 39 (W): CB 27.747 27.747 30.056 -2.309 RESID 39 (W): H 8.014 8.014 7.321 0.693 RESID 41 (P): HA 4.095 4.095 4.769 -0.674 RESID 41 (P): C 175.123 175.123 175.889 -0.766 RESID 41 (P): CA 62.474 62.474 62.822 -0.348 RESID 41 (P): CB 28.530 28.530 32.899 -4.369 RESID 42 (H): N 107.438 107.438 116.007 -8.569 RESID 42 (H): HA 5.363 5.363 4.278 1.085 RESID 42 (H): C 172.797 172.797 174.368 -1.571 RESID 42 (H): CA 54.623 54.623 56.693 -2.070 RESID 42 (H): CB 26.496 26.496 28.422 -1.926 RESID 42 (H): H 7.095 7.095 8.663 -1.568 RESID 43 (L): N 119.077 119.077 120.340 -1.263 RESID 43 (L): HA 4.124 4.124 4.454 -0.330 RESID 43 (L): C 177.068 177.068 178.056 -0.988 RESID 43 (L): CA 51.500 51.500 55.424 -3.924 RESID 43 (L): CB 38.010 38.010 42.575 -4.565 RESID 43 (L): H 7.362 7.362 8.287 -0.925 RESID 44 (G): N 109.626 109.626 106.475 3.151 RESID 44 (G): C 171.943 171.943 173.767 -1.824 RESID 44 (G): CA 46.497 46.497 44.788 1.709 RESID 44 (G): H 8.259 8.259 8.417 -0.158 RESID 45 (R): N 123.688 123.688 117.654 6.034 RESID 45 (R): HA 4.648 4.648 3.950 0.698 RESID 45 (R): C 172.685 172.685 176.634 -3.949 RESID 45 (R): CA 51.878 51.878 55.935 -4.057 RESID 45 (R): CB 31.146 31.146 30.419 0.727 RESID 45 (R): H 8.346 8.346 7.152 1.194 RESID 46 (L): N 125.010 125.010 121.521 3.489 RESID 46 (L): HA 3.546 3.546 4.061 -0.515 RESID 46 (L): C 172.320 172.320 177.586 -5.266 RESID 46 (L): CA 53.212 53.212 57.735 -4.523 RESID 46 (L): CB 41.790 41.790 42.142 -0.352 RESID 46 (L): H 7.469 7.469 8.828 -1.359 RESID 47 (D): N 119.625 119.625 119.476 0.149 RESID 47 (D): HA 4.250 4.250 4.654 -0.404 RESID 47 (D): C 173.206 173.206 174.998 -1.792 RESID 47 (D): CA 53.373 53.373 54.120 -0.747 RESID 47 (D): CB 36.496 36.496 39.035 -2.539 RESID 47 (D): H 10.297 10.297 8.669 1.628 RESID 48 (N): N 119.313 119.313 119.383 -0.070 RESID 48 (N): HA 4.606 4.606 4.633 -0.027 RESID 48 (N): C 173.770 173.770 175.184 -1.414 RESID 48 (N): CA 52.123 52.123 53.478 -1.355 RESID 48 (N): CB 34.622 34.622 38.954 -4.332 RESID 48 (N): H 8.217 8.217 7.975 0.242 RESID 49 (Q): N 124.313 124.313 122.899 1.414 RESID 49 (Q): HA 4.638 4.638 4.476 0.162 RESID 49 (Q): C 172.453 172.453 176.786 -4.333 RESID 49 (Q): CA 51.498 51.498 54.941 -3.443 RESID 49 (Q): CB 28.997 28.997 29.524 -0.527 RESID 49 (Q): H 8.295 8.295 8.429 -0.134 RESID 50 (G): N 108.063 108.063 110.040 -1.977 RESID 50 (G): C 169.975 169.975 174.452 -4.477 RESID 50 (G): CA 40.872 40.872 46.087 -5.215 RESID 50 (G): H 8.043 8.043 8.495 -0.452 RESID 51 (K): N 119.219 119.219 119.329 -0.110 RESID 51 (K): HA 3.785 3.785 4.289 -0.504 RESID 51 (K): C 174.102 174.102 177.430 -3.328 RESID 51 (K): CA 56.329 56.329 56.819 -0.490 RESID 51 (K): CB 29.670 29.670 32.339 -2.669 RESID 51 (K): H 8.073 8.073 8.023 0.050 RESID 52 (I): N 116.500 116.500 121.133 -4.633 RESID 52 (I): HA 2.700 2.700 3.877 -1.177 RESID 52 (I): C 173.399 173.399 176.316 -2.917 RESID 52 (I): CA 58.373 58.373 63.053 -4.680 RESID 52 (I): CB 33.997 33.997 38.494 -4.497 RESID 52 (I): H 7.254 7.254 8.076 -0.822 RESID 53 (N): N 124.000 124.000 114.779 9.221 RESID 53 (N): HA 4.414 4.414 4.473 -0.059 RESID 53 (N): C 167.748 167.748 173.674 -5.926 RESID 53 (N): CA 49.623 49.623 54.193 -4.570 RESID 53 (N): CB 35.247 35.247 37.075 -1.828 RESID 53 (N): H 7.006 7.006 8.368 -1.362 RESID 54 (A): N 115.563 115.563 118.744 -3.181 RESID 54 (A): HA 4.543 4.543 4.359 0.184 RESID 54 (A): C 171.262 171.262 175.386 -4.124 RESID 54 (A): CA 47.747 47.747 51.414 -3.667 RESID 54 (A): CB 20.871 20.871 21.778 -0.907 RESID 54 (A): H 6.848 6.848 7.394 -0.546 RESID 55 (W): N 116.500 116.500 124.778 -8.278 RESID 55 (W): HA 4.780 4.780 4.828 -0.048 RESID 55 (W): C 174.076 174.076 174.512 -0.436 RESID 55 (W): CA 53.373 53.373 57.633 -4.260 RESID 55 (W): CB 26.496 26.496 30.863 -4.367 RESID 55 (W): H 7.579 7.579 8.580 -1.001 RESID 56 (T): N 124.938 124.938 122.094 2.844 RESID 56 (T): HA 4.751 4.751 4.972 -0.221 RESID 56 (T): C 169.682 169.682 172.573 -2.891 RESID 56 (T): CA 56.498 56.498 59.026 -2.527 RESID 56 (T): CB 69.624 69.624 71.957 -2.333 RESID 56 (T): H 7.493 7.493 7.625 -0.132 RESID 57 (A): N 126.813 126.813 121.756 5.057 RESID 57 (A): HA 3.680 3.680 4.299 -0.619 RESID 57 (A): C 175.139 175.139 176.433 -1.294 RESID 57 (A): CA 48.373 48.373 49.904 -1.531 RESID 57 (A): CB 16.496 16.496 20.399 -3.903 RESID 57 (A): H 6.501 6.501 7.709 -1.208 RESID 58 (Q): N 121.188 121.188 119.700 1.488 RESID 58 (Q): HA 4.639 4.639 4.050 0.589 RESID 58 (Q): C 172.093 172.093 176.794 -4.701 RESID 58 (Q): CA 56.720 56.720 58.278 -1.558 RESID 58 (Q): CB 26.140 26.140 29.136 -2.996 RESID 58 (Q): H 8.608 8.608 8.184 0.424 RESID 59 (S): N 109.483 109.483 114.445 -4.962 RESID 59 (S): HA 4.285 4.285 4.325 -0.040 RESID 59 (S): C 171.207 171.207 173.725 -2.518 RESID 59 (S): CA 52.930 52.930 59.374 -6.444 RESID 59 (S): CB 63.130 63.130 62.962 0.168 RESID 59 (S): H 6.743 6.743 8.288 -1.545 RESID 60 (N): N 119.313 119.313 114.528 4.785 RESID 60 (N): HA 3.983 3.983 4.069 -0.086 RESID 60 (N): C 170.818 170.818 173.320 -2.502 RESID 60 (N): CA 47.747 47.747 53.907 -6.160 RESID 60 (N): CB 33.997 33.997 36.582 -2.585 RESID 60 (N): H 8.145 8.145 8.404 -0.259 RESID 61 (S): N 117.331 117.331 113.311 4.020 RESID 61 (S): HA 4.581 4.581 4.445 0.136 RESID 61 (S): C 169.688 169.688 174.091 -4.403 RESID 61 (S): CA 54.030 54.030 56.147 -2.117 RESID 61 (S): CB 62.306 62.306 66.740 -4.434 RESID 61 (S): H 6.349 6.349 7.215 -0.866 RESID 62 (A): N 123.063 123.063 123.304 -0.241 RESID 62 (A): HA 4.625 4.625 4.366 0.259 RESID 62 (A): C 175.129 175.129 177.638 -2.509 RESID 62 (A): CA 50.248 50.248 53.655 -3.407 RESID 62 (A): CB 15.871 15.871 18.813 -2.942 RESID 62 (A): H 8.812 8.812 8.500 0.312 RESID 63 (K): N 117.895 117.895 116.714 1.181 RESID 63 (K): HA 4.467 4.467 4.146 0.321 RESID 63 (K): C 173.977 173.977 176.518 -2.541 RESID 63 (K): CA 53.351 53.351 57.200 -3.849 RESID 63 (K): CB 29.777 29.777 31.810 -2.033 RESID 63 (K): H 8.107 8.107 7.949 0.158 RESID 64 (E): N 119.625 119.625 118.060 1.565 RESID 64 (E): HA 4.350 4.350 3.659 0.691 RESID 64 (E): CA 52.410 52.410 56.297 -3.887 RESID 64 (E): CB 27.230 27.230 30.472 -3.242 RESID 64 (E): H 7.389 7.389 7.313 0.076 RESID 65 (W): N 111.188 111.188 117.931 -6.743 RESID 65 (W): HA 5.004 5.004 4.950 0.054 RESID 65 (W): C 169.955 169.955 173.524 -3.569 RESID 65 (W): CA 53.373 53.373 55.108 -1.735 RESID 65 (W): CB 28.372 28.372 31.526 -3.155 RESID 65 (W): H 8.747 8.747 7.266 1.481 RESID 66 (L): N 119.000 119.000 123.888 -4.888 RESID 66 (L): HA 4.184 4.184 4.520 -0.336 RESID 66 (L): C 171.627 171.627 174.707 -3.080 RESID 66 (L): CA 50.880 50.880 53.421 -2.541 RESID 66 (L): CB 42.040 42.040 44.534 -2.494 RESID 66 (L): H 7.322 7.322 8.525 -1.203 RESID 67 (Q): N 126.813 126.813 125.099 1.714 RESID 67 (Q): HA 5.473 5.473 4.847 0.626 RESID 67 (Q): C 170.955 170.955 173.586 -2.631 RESID 67 (Q): CA 51.498 51.498 53.115 -1.617 RESID 67 (Q): CB 31.450 31.450 32.882 -1.432 RESID 67 (Q): H 9.649 9.649 8.904 0.745 RESID 68 (V): N 123.688 123.688 121.402 2.286 RESID 68 (V): HA 4.553 4.553 4.780 -0.227 RESID 68 (V): C 171.409 171.409 174.715 -3.306 RESID 68 (V): CA 58.373 58.373 60.472 -2.099 RESID 68 (V): CB 33.372 33.372 33.781 -0.409 RESID 68 (V): H 9.274 9.274 8.637 0.637 RESID 69 (D): N 125.563 125.563 126.172 -0.609 RESID 69 (D): HA 4.728 4.728 5.346 -0.618 RESID 69 (D): C 173.626 173.626 176.380 -2.754 RESID 69 (D): CA 49.523 49.523 53.912 -4.389 RESID 69 (D): CB 39.057 39.057 42.625 -3.568 RESID 69 (D): H 8.697 8.697 9.059 -0.362 RESID 70 (L): N 124.313 124.313 119.824 4.489 RESID 70 (L): HA 3.995 3.995 4.950 -0.955 RESID 70 (L): C 176.284 176.284 178.190 -1.906 RESID 70 (L): CA 53.360 53.360 54.144 -0.784 RESID 70 (L): CB 38.995 38.995 43.179 -4.184 RESID 70 (L): H 9.392 9.392 8.628 0.764 RESID 71 (G): N 111.501 111.501 109.723 1.778 RESID 71 (G): C 169.373 169.373 175.405 -6.032 RESID 71 (G): CA 42.747 42.747 46.796 -4.049 RESID 71 (G): H 9.004 9.004 8.094 0.910 RESID 72 (T): N 112.126 112.126 113.133 -1.007 RESID 72 (T): HA 4.165 4.165 4.254 -0.089 RESID 72 (T): C 168.700 168.700 174.597 -5.897 RESID 72 (T): CA 56.498 56.498 61.698 -5.200 RESID 72 (T): CB 66.498 66.498 69.463 -2.966 RESID 72 (T): H 7.314 7.314 7.735 -0.421 RESID 73 (Q): N 120.250 120.250 119.417 0.833 RESID 73 (Q): HA 3.844 3.844 4.151 -0.307 RESID 73 (Q): C 172.891 172.891 174.504 -1.613 RESID 73 (Q): CA 53.998 53.998 56.965 -2.967 RESID 73 (Q): CB 26.496 26.496 27.688 -1.192 RESID 73 (Q): H 7.837 7.837 8.228 -0.391 RESID 74 (R): N 124.313 124.313 121.281 3.032 RESID 74 (R): HA 4.627 4.627 4.746 -0.119 RESID 74 (R): C 171.255 171.255 175.599 -4.344 RESID 74 (R): CA 50.248 50.248 53.868 -3.620 RESID 74 (R): CB 30.872 30.872 32.738 -1.866 RESID 74 (R): H 8.445 8.445 8.113 0.332 RESID 75 (Q): N 121.188 121.188 124.155 -2.967 RESID 75 (Q): HA 4.643 4.643 4.631 0.012 RESID 75 (Q): C 171.250 171.250 175.663 -4.413 RESID 75 (Q): CA 53.141 53.141 55.790 -2.649 RESID 75 (Q): CB 26.549 26.549 29.122 -2.573 RESID 75 (Q): H 8.554 8.554 8.703 -0.149 RESID 76 (V): N 130.250 130.250 122.382 7.868 RESID 76 (V): HA 4.254 4.254 4.621 -0.367 RESID 76 (V): C 172.746 172.746 175.521 -2.775 RESID 76 (V): CA 60.248 60.248 60.914 -0.666 RESID 76 (V): CB 28.997 28.997 32.497 -3.500 RESID 76 (V): H 8.880 8.880 9.044 -0.164 RESID 77 (T): N 113.376 113.376 119.096 -5.720 RESID 77 (T): HA 4.386 4.386 4.707 -0.321 RESID 77 (T): C 172.844 172.844 173.523 -0.679 RESID 77 (T): CA 58.373 58.373 61.922 -3.549 RESID 77 (T): CB 67.748 67.748 69.559 -1.811 RESID 77 (T): H 9.274 9.274 9.119 0.155 RESID 78 (G): N 110.563 110.563 108.848 1.715 RESID 78 (G): C 168.437 168.437 171.812 -3.375 RESID 78 (G): CA 43.372 43.372 45.648 -2.276 RESID 78 (G): H 7.637 7.637 7.601 0.036 RESID 79 (I): N 117.729 117.729 116.594 1.135 RESID 79 (I): HA 4.807 4.807 5.301 -0.494 RESID 79 (I): C 168.322 168.322 172.841 -4.519 RESID 79 (I): CA 56.969 56.969 58.392 -1.423 RESID 79 (I): CB 39.529 39.529 42.493 -2.964 RESID 79 (I): H 8.401 8.401 8.638 -0.237 RESID 80 (I): N 124.625 124.625 121.254 3.371 RESID 80 (I): HA 5.065 5.065 4.900 0.165 RESID 80 (I): C 172.553 172.553 173.556 -1.003 RESID 80 (I): CA 57.123 57.123 59.583 -2.460 RESID 80 (I): CB 38.372 38.372 42.147 -3.775 RESID 80 (I): H 8.599 8.599 8.786 -0.187 RESID 81 (T): N 112.126 112.126 123.915 -11.789 RESID 81 (T): HA 5.563 5.563 5.481 0.082 RESID 81 (T): C 171.547 171.547 173.052 -1.505 RESID 81 (T): CA 57.123 57.123 59.537 -2.414 RESID 81 (T): CB 70.249 70.249 70.666 -0.417 RESID 81 (T): H 8.116 8.116 8.654 -0.538 RESID 82 (Q): N 124.313 124.313 125.719 -1.406 RESID 82 (Q): HA 4.738 4.738 4.747 -0.009 RESID 82 (Q): C 173.459 173.459 174.345 -0.886 RESID 82 (Q): CA 51.840 51.840 55.029 -3.189 RESID 82 (Q): CB 33.430 33.430 34.346 -0.916 RESID 82 (Q): H 8.833 8.833 8.667 0.166 RESID 83 (G): N 112.703 112.703 108.286 4.417 RESID 83 (G): C 170.042 170.042 172.961 -2.919 RESID 83 (G): CA 41.939 41.939 44.041 -2.103 RESID 83 (G): H 8.898 8.898 8.738 0.160 RESID 84 (A): N 119.938 119.938 120.048 -0.110 RESID 84 (A): HA 4.619 4.619 4.827 -0.208 RESID 84 (A): C 171.587 171.587 175.054 -3.467 RESID 84 (A): CA 50.248 50.248 50.574 -0.326 RESID 84 (A): CB 18.371 18.371 22.052 -3.681 RESID 84 (A): H 9.176 9.176 8.273 0.903 RESID 85 (R): N 118.063 118.063 118.449 -0.386 RESID 85 (R): HA 5.149 5.149 5.499 -0.350 RESID 85 (R): C 171.346 171.346 174.565 -3.219 RESID 85 (R): CA 52.123 52.123 54.267 -2.144 RESID 85 (R): CB 31.497 31.497 33.498 -2.001 RESID 85 (R): H 8.219 8.219 8.279 -0.060 RESID 86 (D): N 123.688 123.688 122.321 1.367 RESID 86 (D): HA 4.930 4.930 4.985 -0.055 RESID 86 (D): C 173.298 173.298 175.415 -2.117 RESID 86 (D): CA 50.248 50.248 52.373 -2.125 RESID 86 (D): CB 39.622 39.622 40.560 -0.938 RESID 86 (D): H 8.325 8.325 8.855 -0.530 RESID 87 (F): N 125.563 125.563 119.786 5.777 RESID 87 (F): HA 3.917 3.917 4.109 -0.192 RESID 87 (F): C 172.922 172.922 176.902 -3.980 RESID 87 (F): CA 57.123 57.123 58.176 -1.053 RESID 87 (F): CB 33.997 33.997 38.125 -4.128 RESID 87 (F): H 8.835 8.835 7.774 1.061 RESID 88 (G): N 104.822 104.822 109.933 -5.111 RESID 88 (G): C 168.629 168.629 173.970 -5.341 RESID 88 (G): CA 42.480 42.480 45.016 -2.536 RESID 88 (G): H 8.333 8.333 8.522 -0.189 RESID 89 (H): N 119.318 119.318 124.806 -5.488 RESID 89 (H): HA 4.684 4.684 4.761 -0.077 RESID 89 (H): C 171.863 171.863 173.648 -1.785 RESID 89 (H): CA 52.883 52.883 56.172 -3.289 RESID 89 (H): CB 27.840 27.840 29.538 -1.698 RESID 89 (H): H 8.020 8.020 7.900 0.120 RESID 90 (I): N 119.318 119.318 127.481 -8.163 RESID 90 (I): HA 3.883 3.883 4.209 -0.326 RESID 90 (I): C 172.641 172.641 175.363 -2.722 RESID 90 (I): CA 60.214 60.214 61.690 -1.476 RESID 90 (I): CB 35.531 35.531 38.564 -3.033 RESID 90 (I): H 9.123 9.123 8.805 0.318 RESID 91 (Q): N 126.188 126.188 126.400 -0.212 RESID 91 (Q): HA 5.230 5.230 5.083 0.147 RESID 91 (Q): C 170.761 170.761 174.772 -4.011 RESID 91 (Q): CA 51.251 51.251 54.348 -3.097 RESID 91 (Q): CB 29.010 29.010 32.281 -3.271 RESID 91 (Q): H 8.569 8.569 8.545 0.024 RESID 92 (Y): N 114.001 114.001 114.316 -0.315 RESID 92 (Y): HA 5.207 5.207 5.013 0.194 RESID 92 (Y): C 170.556 170.556 173.486 -2.930 RESID 92 (Y): CA 53.998 53.998 57.479 -3.481 RESID 92 (Y): CB 35.872 35.872 39.885 -4.013 RESID 92 (Y): H 7.808 7.808 8.865 -1.057 RESID 93 (V): N 121.500 121.500 121.492 0.008 RESID 93 (V): HA 4.291 4.291 4.204 0.087 RESID 93 (V): C 171.985 171.985 174.896 -2.911 RESID 93 (V): CA 61.498 61.498 62.992 -1.494 RESID 93 (V): CB 29.622 29.622 32.447 -2.825 RESID 93 (V): H 10.249 10.249 8.718 1.531 RESID 94 (A): N 133.375 133.375 130.374 3.001 RESID 94 (A): HA 5.049 5.049 4.942 0.107 RESID 94 (A): C 176.128 176.128 177.693 -1.565 RESID 94 (A): CA 49.623 49.623 52.818 -3.195 RESID 94 (A): CB 17.121 17.121 20.381 -3.260 RESID 94 (A): H 9.007 9.007 9.045 -0.038 RESID 95 (S): N 113.404 113.404 117.937 -4.533 RESID 95 (S): HA 5.243 5.243 5.328 -0.085 RESID 95 (S): C 170.956 170.956 173.468 -2.512 RESID 95 (S): CA 55.936 55.936 58.162 -2.226 RESID 95 (S): CB 61.880 61.880 63.709 -1.829 RESID 95 (S): H 8.130 8.130 8.033 0.097 RESID 96 (Y): N 117.750 117.750 122.634 -4.884 RESID 96 (Y): HA 5.427 5.427 5.154 0.273 RESID 96 (Y): C 169.423 169.423 173.306 -3.883 RESID 96 (Y): CA 54.735 54.735 56.210 -1.475 RESID 96 (Y): CB 37.570 37.570 40.964 -3.394 RESID 96 (Y): H 8.421 8.421 9.011 -0.590 RESID 97 (K): N 119.641 119.641 123.869 -4.228 RESID 97 (K): HA 5.311 5.311 4.567 0.744 RESID 97 (K): C 172.713 172.713 174.471 -1.758 RESID 97 (K): CA 52.245 52.245 55.355 -3.110 RESID 97 (K): CB 34.100 34.100 34.369 -0.269 RESID 97 (K): H 9.256 9.256 8.548 0.708 RESID 98 (V): N 121.813 121.813 126.862 -5.049 RESID 98 (V): HA 5.063 5.063 4.598 0.465 RESID 98 (V): C 170.680 170.680 174.015 -3.335 RESID 98 (V): CA 58.998 58.998 59.885 -0.887 RESID 98 (V): CB 32.747 32.747 33.574 -0.827 RESID 98 (V): H 9.971 9.971 8.389 1.582 RESID 99 (A): N 126.813 126.813 131.688 -4.875 RESID 99 (A): HA 5.654 5.654 5.391 0.263 RESID 99 (A): C 173.000 173.000 175.849 -2.849 RESID 99 (A): CA 46.497 46.497 49.834 -3.337 RESID 99 (A): CB 21.496 21.496 22.405 -0.909 RESID 99 (A): H 9.149 9.149 9.279 -0.130 RESID 100 (H): N 116.813 116.813 120.607 -3.794 RESID 100 (H): HA 5.894 5.894 4.829 1.065 RESID 100 (H): C 170.442 170.442 173.759 -3.317 RESID 100 (H): CA 51.498 51.498 54.812 -3.314 RESID 100 (H): CB 30.872 30.872 34.035 -3.163 RESID 100 (H): H 9.177 9.177 8.923 0.254 RESID 101 (S): N 112.837 112.837 116.639 -3.802 RESID 101 (S): HA 4.716 4.716 5.320 -0.604 RESID 101 (S): C 171.390 171.390 174.143 -2.753 RESID 101 (S): CA 54.580 54.580 55.389 -0.809 RESID 101 (S): CB 61.560 61.560 64.626 -3.066 RESID 101 (S): H 8.715 8.715 8.599 0.116 RESID 102 (D): N 126.188 126.188 129.002 -2.814 RESID 102 (D): HA 5.124 5.124 4.614 0.510 RESID 102 (D): C 173.389 173.389 176.624 -3.235 RESID 102 (D): CA 52.941 52.941 55.880 -2.939 RESID 102 (D): CB 39.625 39.625 40.902 -1.277 RESID 102 (D): H 9.113 9.113 8.987 0.126 RESID 103 (D): N 117.555 117.555 117.922 -0.367 RESID 103 (D): HA 4.685 4.685 4.710 -0.025 RESID 103 (D): C 174.017 174.017 177.280 -3.263 RESID 103 (D): CA 50.520 50.520 54.355 -3.835 RESID 103 (D): CB 39.240 39.240 41.751 -2.511 RESID 103 (D): H 7.977 7.977 8.383 -0.406 RESID 104 (G): N 112.126 112.126 107.894 4.232 RESID 104 (G): C 169.676 169.676 175.031 -5.355 RESID 104 (G): CA 41.497 41.497 46.583 -5.086 RESID 104 (G): H 8.199 8.199 7.993 0.206 RESID 105 (V): N 121.188 121.188 116.772 4.416 RESID 105 (V): HA 3.783 3.783 4.267 -0.484 RESID 105 (V): C 172.402 172.402 175.226 -2.824 RESID 105 (V): CA 60.873 60.873 63.065 -2.192 RESID 105 (V): CB 31.497 31.497 32.329 -0.832 RESID 105 (V): H 7.968 7.968 7.848 0.120 RESID 106 (Q): N 120.875 120.875 118.983 1.892 RESID 106 (Q): HA 4.382 4.382 3.936 0.446 RESID 106 (Q): C 173.365 173.365 174.979 -1.614 RESID 106 (Q): CA 51.797 51.797 55.871 -4.074 RESID 106 (Q): CB 26.496 26.496 29.221 -2.724 RESID 106 (Q): H 8.891 8.891 7.937 0.954 RESID 107 (W): N 128.688 128.688 123.335 5.353 RESID 107 (W): HA 4.392 4.392 5.015 -0.623 RESID 107 (W): C 172.642 172.642 176.194 -3.552 RESID 107 (W): CA 54.623 54.623 54.671 -0.048 RESID 107 (W): CB 28.997 28.997 29.980 -0.983 RESID 107 (W): H 8.938 8.938 8.042 0.896 RESID 108 (T): N 121.500 121.500 121.402 0.098 RESID 108 (T): HA 4.200 4.200 4.618 -0.418 RESID 108 (T): C 170.541 170.541 175.510 -4.969 RESID 108 (T): CA 58.998 58.998 61.964 -2.966 RESID 108 (T): CB 67.748 67.748 68.813 -1.065 RESID 108 (T): H 8.967 8.967 8.925 0.042 RESID 109 (V): N 128.063 128.063 121.555 6.508 RESID 109 (V): HA 4.163 4.163 4.388 -0.225 RESID 109 (V): C 173.011 173.011 175.232 -2.221 RESID 109 (V): CA 59.623 59.623 62.570 -2.947 RESID 109 (V): CB 28.997 28.997 32.157 -3.160 RESID 109 (V): H 8.720 8.720 8.120 0.600 RESID 110 (Y): N 129.625 129.625 114.142 15.483 RESID 110 (Y): HA 4.134 4.134 4.067 0.067 RESID 110 (Y): C 172.043 172.043 175.209 -3.166 RESID 110 (Y): CA 57.742 57.742 58.899 -1.157 RESID 110 (Y): CB 36.040 36.040 36.736 -0.696 RESID 110 (Y): H 9.250 9.250 7.936 1.314 RESID 111 (E): N 128.688 128.688 116.461 12.227 RESID 111 (E): HA 4.582 4.582 4.017 0.565 RESID 111 (E): C 171.799 171.799 175.814 -4.015 RESID 111 (E): CA 51.498 51.498 58.230 -6.732 RESID 111 (E): CB 30.872 30.872 29.388 1.484 RESID 111 (E): H 7.531 7.531 8.192 -0.661 RESID 112 (E): N 116.640 116.640 118.209 -1.569 RESID 112 (E): HA 4.231 4.231 4.340 -0.109 RESID 112 (E): C 173.234 173.234 175.353 -2.119 RESID 112 (E): CA 53.373 53.373 57.162 -3.789 RESID 112 (E): CB 31.497 31.497 31.157 0.340 RESID 112 (E): H 8.032 8.032 8.479 -0.447 RESID 113 (Q): N 120.026 120.026 118.273 1.753 RESID 113 (Q): HA 3.805 3.805 4.442 -0.637 RESID 113 (Q): C 173.764 173.764 175.314 -1.550 RESID 113 (Q): CA 53.756 53.756 55.483 -1.727 RESID 113 (Q): CB 23.750 23.750 28.501 -4.751 RESID 113 (Q): H 9.371 9.371 7.868 1.503 RESID 114 (G): N 104.938 104.938 108.667 -3.729 RESID 114 (G): C 171.267 171.267 174.862 -3.595 RESID 114 (G): CA 42.747 42.747 45.366 -2.619 RESID 114 (G): H 8.749 8.749 8.629 0.120 RESID 115 (S): N 113.391 113.391 115.107 -1.716 RESID 115 (S): HA 4.689 4.689 4.749 -0.060 RESID 115 (S): C 170.661 170.661 174.312 -3.651 RESID 115 (S): CA 53.998 53.998 57.591 -3.593 RESID 115 (S): CB 62.940 62.940 63.794 -0.854 RESID 115 (S): H 7.480 7.480 7.942 -0.462 RESID 116 (S): N 118.362 118.362 115.059 3.303 RESID 116 (S): HA 4.127 4.127 4.273 -0.146 RESID 116 (S): C 171.149 171.149 173.455 -2.306 RESID 116 (S): CA 56.520 56.520 59.110 -2.590 RESID 116 (S): CB 60.320 60.320 62.418 -2.098 RESID 116 (S): H 8.617 8.617 8.237 0.380 RESID 117 (K): N 127.630 127.630 118.808 8.822 RESID 117 (K): HA 4.115 4.115 4.427 -0.312 RESID 117 (K): C 171.604 171.604 176.264 -4.660 RESID 117 (K): CA 52.780 52.780 55.229 -2.449 RESID 117 (K): CB 31.100 31.100 33.901 -2.801 RESID 117 (K): H 8.393 8.393 7.847 0.546 RESID 118 (V): N 128.063 128.063 115.330 12.733 RESID 118 (V): HA 4.031 4.031 4.264 -0.233 RESID 118 (V): C 173.267 173.267 175.087 -1.820 RESID 118 (V): CA 58.998 58.998 61.131 -2.133 RESID 118 (V): CB 27.747 27.747 33.405 -5.658 RESID 118 (V): H 8.486 8.486 7.902 0.584 RESID 119 (F): N 128.375 128.375 119.742 8.633 RESID 119 (F): HA 3.955 3.955 4.569 -0.614 RESID 119 (F): C 173.331 173.331 175.147 -1.816 RESID 119 (F): CA 55.873 55.873 57.055 -1.182 RESID 119 (F): CB 36.497 36.497 41.015 -4.518 RESID 119 (F): H 9.197 9.197 8.478 0.719 RESID 120 (Q): N 119.938 119.938 119.308 0.630 RESID 120 (Q): HA 3.980 3.980 5.105 -1.125 RESID 120 (Q): C 172.287 172.287 175.532 -3.245 RESID 120 (Q): CA 53.373 53.373 54.339 -0.966 RESID 120 (Q): CB 25.871 25.871 31.944 -6.073 RESID 120 (Q): H 8.798 8.798 8.220 0.578 RESID 121 (G): N 112.751 112.751 109.562 3.189 RESID 121 (G): C 169.807 169.807 173.700 -3.893 RESID 121 (G): CA 40.872 40.872 44.654 -3.782 RESID 121 (G): H 7.969 7.969 8.623 -0.654 RESID 122 (N): N 119.938 119.938 117.883 2.055 RESID 122 (N): HA 4.297 4.297 4.593 -0.296 RESID 122 (N): C 169.146 169.146 174.923 -5.777 RESID 122 (N): CA 53.373 53.373 54.532 -1.159 RESID 122 (N): CB 40.872 40.872 38.083 2.789 RESID 122 (N): H 8.279 8.279 8.062 0.217 RESID 123 (L): N 114.313 114.313 117.583 -3.270 RESID 123 (L): HA 3.848 3.848 3.983 -0.135 RESID 123 (L): C 172.092 172.092 175.176 -3.084 RESID 123 (L): CA 51.498 51.498 55.015 -3.517 RESID 123 (L): CB 41.497 41.497 40.545 0.952 RESID 123 (L): H 8.416 8.416 8.394 0.022 RESID 124 (D): N 115.563 115.563 114.135 1.428 RESID 124 (D): HA 3.976 3.976 2.719 1.257 RESID 124 (D): C 171.626 171.626 176.013 -4.387 RESID 124 (D): CA 50.040 50.040 54.677 -4.637 RESID 124 (D): CB 37.480 37.480 40.251 -2.771 RESID 124 (D): H 6.768 6.768 7.478 -0.710 RESID 125 (N): N 106.813 106.813 116.677 -9.864 RESID 125 (N): HA 4.503 4.503 4.492 0.011 RESID 125 (N): C 170.395 170.395 175.873 -5.478 RESID 125 (N): CA 52.123 52.123 55.000 -2.877 RESID 125 (N): CB 35.247 35.247 38.945 -3.698 RESID 125 (N): H 8.638 8.638 8.503 0.135 RESID 126 (N): N 113.376 113.376 116.977 -3.601 RESID 126 (N): HA 5.091 5.091 4.557 0.534 RESID 126 (N): C 174.859 174.859 176.114 -1.255 RESID 126 (N): CA 50.248 50.248 54.728 -4.481 RESID 126 (N): CB 39.622 39.622 38.442 1.180 RESID 126 (N): H 7.781 7.781 7.927 -0.146 RESID 127 (S): N 121.403 121.403 117.050 4.353 RESID 127 (S): HA 3.972 3.972 4.460 -0.488 RESID 127 (S): C 171.620 171.620 173.682 -2.062 RESID 127 (S): CA 57.630 57.630 58.661 -1.031 RESID 127 (S): CB 58.515 58.515 63.700 -5.185 RESID 127 (S): H 9.296 9.296 7.600 1.696 RESID 128 (H): N 123.065 123.065 121.292 1.773 RESID 128 (H): HA 4.528 4.528 4.925 -0.397 RESID 128 (H): C 173.986 173.986 174.860 -0.874 RESID 128 (H): CA 52.123 52.123 54.110 -1.987 RESID 128 (H): CB 29.622 29.622 31.251 -1.629 RESID 128 (H): H 9.011 9.011 8.518 0.493 RESID 129 (K): N 122.465 122.465 121.502 0.963 RESID 129 (K): HA 4.717 4.717 4.336 0.381 RESID 129 (K): C 171.766 171.766 174.616 -2.850 RESID 129 (K): CA 52.172 52.172 54.770 -2.599 RESID 129 (K): CB 31.037 31.037 33.322 -2.285 RESID 129 (K): H 8.282 8.282 8.512 -0.230 RESID 130 (K): N 134.203 134.203 127.223 6.980 RESID 130 (K): HA 5.071 5.071 4.791 0.280 RESID 130 (K): C 172.047 172.047 175.369 -3.322 RESID 130 (K): CA 51.820 51.820 55.003 -3.183 RESID 130 (K): CB 31.150 31.150 34.314 -3.164 RESID 130 (K): H 9.318 9.318 8.116 1.202 RESID 131 (N): N 124.625 124.625 125.376 -0.751 RESID 131 (N): HA 5.062 5.062 4.957 0.105 RESID 131 (N): C 169.738 169.738 174.628 -4.890 RESID 131 (N): CA 49.623 49.623 52.262 -2.639 RESID 131 (N): CB 40.247 40.247 39.876 0.371 RESID 131 (N): H 9.109 9.109 8.678 0.431 RESID 132 (I): N 120.250 120.250 121.487 -1.237 RESID 132 (I): HA 4.181 4.181 3.964 0.217 RESID 132 (I): C 173.527 173.527 177.398 -3.871 RESID 132 (I): CA 55.873 55.873 62.359 -6.486 RESID 132 (I): CB 36.497 36.497 39.003 -2.506 RESID 132 (I): H 8.528 8.528 8.440 0.088 RESID 133 (F): N 126.500 126.500 121.690 4.810 RESID 133 (F): HA 4.747 4.747 4.261 0.486 RESID 133 (F): C 173.046 173.046 175.629 -2.583 RESID 133 (F): CA 52.748 52.748 60.013 -7.264 RESID 133 (F): CB 34.622 34.622 38.422 -3.800 RESID 133 (F): H 7.928 7.928 8.615 -0.687 RESID 134 (E): N 125.250 125.250 118.383 6.867 RESID 134 (E): HA 4.067 4.067 3.708 0.359 RESID 134 (E): C 174.143 174.143 175.073 -0.930 RESID 134 (E): CA 56.498 56.498 56.777 -0.279 RESID 134 (E): CB 27.121 27.121 28.037 -0.916 RESID 134 (E): H 8.537 8.537 7.125 1.412 RESID 135 (K): N 116.343 116.343 117.027 -0.684 RESID 135 (K): HA 4.872 4.872 4.347 0.525 RESID 135 (K): CA 50.045 50.045 56.358 -6.313 RESID 135 (K): CB 30.255 30.255 31.329 -1.075 RESID 135 (K): H 7.819 7.819 8.469 -0.650 RESID 136 (P): HA 4.279 4.279 5.095 -0.816 RESID 136 (P): C 172.119 172.119 175.934 -3.815 RESID 136 (P): CA 61.117 61.117 63.062 -1.945 RESID 136 (P): CB 30.550 30.550 32.952 -2.402 RESID 137 (F): N 115.563 115.563 115.818 -0.255 RESID 137 (F): HA 5.053 5.053 4.653 0.400 RESID 137 (F): C 170.026 170.026 174.252 -4.226 RESID 137 (F): CA 50.248 50.248 57.518 -7.270 RESID 137 (F): CB 38.372 38.372 42.479 -4.107 RESID 137 (F): H 6.978 6.978 8.119 -1.141 RESID 138 (M): N 118.375 118.375 119.813 -1.438 RESID 138 (M): HA 5.435 5.435 5.157 0.278 RESID 138 (M): C 173.738 173.738 174.651 -0.913 RESID 138 (M): CA 49.623 49.623 55.800 -6.177 RESID 138 (M): CB 29.160 29.160 33.700 -4.540 RESID 138 (M): H 8.373 8.373 8.804 -0.431 RESID 139 (A): N 124.000 124.000 122.878 1.122 RESID 139 (A): HA 4.902 4.902 4.761 0.141 RESID 139 (A): C 172.524 172.524 175.502 -2.978 RESID 139 (A): CA 49.623 49.623 51.952 -2.329 RESID 139 (A): CB 21.496 21.496 22.631 -1.135 RESID 139 (A): H 9.138 9.138 8.403 0.735 RESID 140 (R): N 118.375 118.375 120.615 -2.240 RESID 140 (R): HA 4.793 4.793 4.819 -0.026 RESID 140 (R): C 169.878 169.878 175.388 -5.510 RESID 140 (R): CA 53.935 53.935 56.080 -2.145 RESID 140 (R): CB 29.432 29.432 34.193 -4.761 RESID 140 (R): H 7.584 7.584 9.027 -1.443 RESID 141 (Y): N 114.631 114.631 120.717 -6.086 RESID 141 (Y): HA 5.770 5.770 5.594 0.176 RESID 141 (Y): C 173.531 173.531 172.852 0.679 RESID 141 (Y): CA 52.569 52.569 57.038 -4.469 RESID 141 (Y): CB 40.260 40.260 42.215 -1.955 RESID 141 (Y): H 8.703 8.703 8.169 0.534 RESID 142 (V): N 120.250 120.250 121.454 -1.204 RESID 142 (V): HA 5.143 5.143 4.472 0.671 RESID 142 (V): C 171.686 171.686 173.017 -1.331 RESID 142 (V): CA 58.373 58.373 59.176 -0.803 RESID 142 (V): CB 33.997 33.997 35.424 -1.427 RESID 142 (V): H 9.028 9.028 8.569 0.459 RESID 143 (R): N 125.250 125.250 122.652 2.598 RESID 143 (R): HA 5.674 5.674 4.426 1.248 RESID 143 (R): C 172.376 172.376 173.803 -1.427 RESID 143 (R): CA 51.498 51.498 54.529 -3.031 RESID 143 (R): CB 33.060 33.060 34.010 -0.950 RESID 143 (R): H 9.607 9.607 8.720 0.886 RESID 144 (V): N 121.188 121.188 124.289 -3.101 RESID 144 (V): HA 4.321 4.321 5.201 -0.880 RESID 144 (V): C 171.779 171.779 174.163 -2.384 RESID 144 (V): CA 59.623 59.623 59.929 -0.306 RESID 144 (V): CB 30.247 30.247 34.866 -4.619 RESID 144 (V): H 8.708 8.708 8.506 0.202 RESID 145 (L): N 127.200 127.200 127.412 -0.212 RESID 145 (L): HA 4.226 4.226 5.145 -0.919 RESID 145 (L): CA 48.621 48.621 51.574 -2.953 RESID 145 (L): CB 38.177 38.177 46.156 -7.979 RESID 145 (L): H 8.806 8.806 8.948 -0.142 RESID 146 (P): HA 4.465 4.465 4.834 -0.369 RESID 146 (P): C 172.968 172.968 175.831 -2.863 RESID 146 (P): CA 61.286 61.286 62.956 -1.670 RESID 146 (P): CB 30.337 30.337 32.805 -2.468 RESID 147 (V): N 124.000 124.000 120.538 3.462 RESID 147 (V): HA 4.267 4.267 4.445 -0.178 RESID 147 (V): C 172.048 172.048 176.573 -4.525 RESID 147 (V): CA 60.873 60.873 62.971 -2.098 RESID 147 (V): CB 30.872 30.872 33.403 -2.531 RESID 147 (V): H 9.072 9.072 9.084 -0.012 RESID 148 (S): N 111.753 111.753 117.040 -5.287 RESID 148 (S): HA 3.739 3.739 4.854 -1.115 RESID 148 (S): C 171.417 171.417 172.654 -1.237 RESID 148 (S): CA 54.550 54.550 57.582 -3.032 RESID 148 (S): CB 63.030 63.030 64.186 -1.155 RESID 148 (S): H 7.938 7.938 8.152 -0.214 RESID 149 (W): N 118.688 118.688 123.820 -5.132 RESID 149 (W): HA 5.193 5.193 5.048 0.145 RESID 149 (W): C 169.612 169.612 174.141 -4.529 RESID 149 (W): CA 53.373 53.373 55.477 -2.104 RESID 149 (W): CB 27.747 27.747 31.479 -3.732 RESID 149 (W): H 7.892 7.892 8.053 -0.161 RESID 150 (H): N 120.563 120.563 120.887 -0.324 RESID 150 (H): HA 4.419 4.419 4.471 -0.052 RESID 150 (H): C 172.754 172.754 175.153 -2.399 RESID 150 (H): CA 52.380 52.380 55.409 -3.029 RESID 150 (H): CB 27.232 27.232 31.853 -4.621 RESID 150 (H): H 8.910 8.910 8.475 0.435 RESID 151 (N): N 120.234 120.234 122.287 -2.053 RESID 151 (N): HA 3.817 3.817 4.156 -0.339 RESID 151 (N): C 172.802 172.802 174.179 -1.377 RESID 151 (N): CA 55.790 55.790 55.816 -0.026 RESID 151 (N): CB 33.860 33.860 38.436 -4.576 RESID 151 (N): H 8.834 8.834 8.758 0.076 RESID 152 (R): N 120.345 120.345 118.203 2.142 RESID 152 (R): HA 4.284 4.284 4.683 -0.399 RESID 152 (R): C 170.460 170.460 174.305 -3.845 RESID 152 (R): CA 52.088 52.088 55.153 -3.065 RESID 152 (R): CB 32.910 32.910 33.096 -0.186 RESID 152 (R): H 8.857 8.857 8.330 0.527 RESID 153 (I): N 117.125 117.125 124.760 -7.635 RESID 153 (I): HA 3.092 3.092 3.865 -0.773 RESID 153 (I): C 169.144 169.144 174.572 -5.428 RESID 153 (I): CA 58.998 58.998 62.142 -3.144 RESID 153 (I): CB 34.622 34.622 36.919 -2.296 RESID 153 (I): H 6.456 6.456 8.437 -1.981 RESID 154 (T): N 126.813 126.813 122.251 4.562 RESID 154 (T): HA 5.250 5.250 4.926 0.324 RESID 154 (T): C 170.209 170.209 173.642 -3.433 RESID 154 (T): CA 57.748 57.748 61.001 -3.253 RESID 154 (T): CB 69.624 69.624 68.926 0.698 RESID 154 (T): H 5.970 5.970 8.148 -2.178 RESID 155 (L): N 123.766 123.766 122.266 1.500 RESID 155 (L): HA 3.699 3.699 5.402 -1.703 RESID 155 (L): C 172.607 172.607 173.772 -1.165 RESID 155 (L): CA 51.640 51.640 53.623 -1.983 RESID 155 (L): CB 47.818 47.818 46.031 1.787 RESID 155 (L): H 9.256 9.256 8.882 0.374 RESID 156 (R): N 120.868 120.868 115.493 5.375 RESID 156 (R): HA 3.825 3.825 4.808 -0.983 RESID 156 (R): C 172.255 172.255 173.730 -1.475 RESID 156 (R): CA 54.072 54.072 55.545 -1.473 RESID 156 (R): CB 33.362 33.362 32.969 0.392 RESID 156 (R): H 8.576 8.576 8.746 -0.170 RESID 157 (L): N 120.471 120.471 125.382 -4.911 RESID 157 (L): HA 5.327 5.327 5.230 0.097 RESID 157 (L): C 172.753 172.753 175.793 -3.040 RESID 157 (L): CA 52.052 52.052 53.738 -1.686 RESID 157 (L): CB 45.176 45.176 44.298 0.878 RESID 157 (L): H 7.711 7.711 8.699 -0.988 RESID 158 (E): N 120.250 120.250 126.524 -6.274 RESID 158 (E): HA 4.408 4.408 4.718 -0.310 RESID 158 (E): C 171.389 171.389 174.838 -3.449 RESID 158 (E): CA 52.440 52.440 54.527 -2.087 RESID 158 (E): CB 33.990 33.990 33.361 0.629 RESID 158 (E): H 8.877 8.877 9.036 -0.159 RESID 159 (L): N 126.250 126.250 120.893 5.357 RESID 159 (L): HA 5.047 5.047 4.826 0.221 RESID 159 (L): C 171.438 171.438 175.350 -3.912 RESID 159 (L): CA 50.437 50.437 54.089 -3.652 RESID 159 (L): CB 44.175 44.175 43.313 0.862 RESID 159 (L): H 9.110 9.110 8.480 0.630 RESID 160 (L): N 119.938 119.938 121.786 -1.848 RESID 160 (L): HA 5.106 5.106 5.417 -0.311 RESID 160 (L): C 173.932 173.932 176.887 -2.955 RESID 160 (L): CA 48.998 48.998 53.815 -4.817 RESID 160 (L): CB 41.497 41.497 45.503 -4.006 RESID 160 (L): H 8.016 8.016 9.137 -1.121 RESID 161 (G): N 108.063 108.063 107.850 0.213 RESID 161 (G): C 169.525 169.525 173.646 -4.121 RESID 161 (G): CA 44.622 44.622 44.340 0.282 RESID 161 (G): H 8.995 8.995 8.595 0.400 RESID 162 (C): N 116.188 116.188 122.092 -5.904 RESID 162 (C): HA 5.056 5.056 4.726 0.330 RESID 162 (C): C 171.731 171.731 175.871 -4.140 RESID 162 (C): CA 52.123 52.123 58.556 -6.433 RESID 162 (C): CB 39.080 39.080 27.209 11.871 RESID 162 (C): H 8.206 8.206 8.394 -0.188 RESID 163 (L): N 124.938 124.938 118.953 5.985 RESID 163 (L): HA 4.230 4.230 3.962 0.268 RESID 163 (L): C 173.587 173.587 175.560 -1.973 RESID 163 (L): CA 52.123 52.123 55.880 -3.757 RESID 163 (L): CB 40.247 40.247 40.225 0.022 RESID 163 (L): H 8.511 8.511 8.422 0.089 N HA C CA CB H RESID 4 (G): -0.798 ----- -3.341 -2.285 ----- -0.130 RESID 5 (H): 0.689 0.016 -2.430 -3.058 -3.486 0.349 RESID 6 (G): 1.587 ----- -2.364 -2.554 ----- -0.261 RESID 7 (C): 0.470 -0.144 -3.232 -4.228 13.186 0.180 RESID 8 (S): 5.088 -0.053 -3.504 -4.666 -1.895 0.093 RESID 9 (E): 2.112 -0.501 ----- -2.555 -2.934 0.042 RESID 10 (P): ----- 0.076 -1.139 -3.029 -2.451 ----- RESID 11 (L): 7.674 -0.629 -3.414 -1.964 -3.645 0.170 RESID 12 (G): -3.997 ----- -1.326 -2.018 ----- -1.215 RESID 13 (L): 4.926 -0.515 0.402 -0.608 -5.521 1.755 RESID 14 (K): 1.925 -0.582 -2.169 -0.250 -3.251 1.343 RESID 15 (N): -3.828 -0.370 -2.746 -4.571 -4.606 0.141 RESID 16 (N): -9.580 -0.364 -3.576 -5.493 -4.005 -0.802 RESID 17 (T): 0.632 -0.073 1.266 -0.584 -1.342 0.289 RESID 18 (I): 3.815 0.223 ----- -3.846 -1.418 -0.334 RESID 19 (P): ----- -0.021 -2.343 -2.791 -2.026 ----- RESID 20 (D): 4.100 -0.555 -0.192 1.077 -0.723 -0.099 RESID 21 (S): -4.603 -0.512 -2.646 -1.149 -4.915 0.276 RESID 22 (Q): 0.481 -0.016 -3.613 -3.809 -3.025 0.259 RESID 23 (M): 2.181 0.793 -3.828 -2.727 -3.230 0.151 RESID 24 (S): -0.237 -0.178 1.303 -2.976 -2.270 0.473 RESID 25 (A): -8.310 -0.354 -3.630 -0.839 0.670 0.178 RESID 26 (S): -0.698 1.697 -1.475 -3.631 -0.044 -1.203 RESID 27 (S): -0.059 0.971 -2.475 -1.381 -4.665 0.070 RESID 28 (S): -7.112 0.354 -5.007 -0.028 -1.650 0.309 RESID 29 (Y): 1.512 0.239 -4.566 -5.404 -1.194 0.749 RESID 30 (K): 10.447 0.772 ----- -5.662 -1.732 -0.322 RESID 36 (A): ----- -0.470 0.025 -0.893 -4.553 ----- RESID 37 (F): 1.372 -0.159 -3.415 -3.518 -2.086 0.097 RESID 38 (G): -7.101 ----- -3.615 -2.054 ----- -1.372 RESID 39 (W): -2.126 -0.130 ----- -1.554 -2.309 0.693 RESID 41 (P): ----- -0.674 -0.766 -0.348 -4.369 ----- RESID 42 (H): -8.569 1.085 -1.571 -2.070 -1.926 -1.568 RESID 43 (L): -1.263 -0.330 -0.988 -3.924 -4.565 -0.925 RESID 44 (G): 3.151 ----- -1.824 1.709 ----- -0.158 RESID 45 (R): 6.034 0.698 -3.949 -4.057 0.727 1.194 RESID 46 (L): 3.489 -0.515 -5.266 -4.523 -0.352 -1.359 RESID 47 (D): 0.149 -0.404 -1.792 -0.747 -2.539 1.628 RESID 48 (N): -0.070 -0.027 -1.414 -1.355 -4.332 0.242 RESID 49 (Q): 1.414 0.162 -4.333 -3.443 -0.527 -0.134 RESID 50 (G): -1.977 ----- -4.477 -5.215 ----- -0.452 RESID 51 (K): -0.110 -0.504 -3.328 -0.490 -2.669 0.050 RESID 52 (I): -4.633 -1.177 -2.917 -4.680 -4.497 -0.822 RESID 53 (N): 9.221 -0.059 -5.926 -4.570 -1.828 -1.362 RESID 54 (A): -3.181 0.184 -4.124 -3.667 -0.907 -0.546 RESID 55 (W): -8.278 -0.048 -0.436 -4.260 -4.367 -1.001 RESID 56 (T): 2.844 -0.221 -2.891 -2.527 -2.333 -0.132 RESID 57 (A): 5.057 -0.619 -1.294 -1.531 -3.903 -1.208 RESID 58 (Q): 1.488 0.589 -4.701 -1.558 -2.996 0.424 RESID 59 (S): -4.962 -0.040 -2.518 -6.444 0.168 -1.545 RESID 60 (N): 4.785 -0.086 -2.502 -6.160 -2.585 -0.259 RESID 61 (S): 4.020 0.136 -4.403 -2.117 -4.434 -0.866 RESID 62 (A): -0.241 0.259 -2.509 -3.407 -2.942 0.312 RESID 63 (K): 1.181 0.321 -2.541 -3.849 -2.033 0.158 RESID 64 (E): 1.565 0.691 ----- -3.887 -3.242 0.076 RESID 65 (W): -6.743 0.054 -3.569 -1.735 -3.155 1.481 RESID 66 (L): -4.888 -0.336 -3.080 -2.541 -2.494 -1.203 RESID 67 (Q): 1.714 0.626 -2.631 -1.617 -1.432 0.745 RESID 68 (V): 2.286 -0.227 -3.306 -2.099 -0.409 0.637 RESID 69 (D): -0.609 -0.618 -2.754 -4.389 -3.568 -0.362 RESID 70 (L): 4.489 -0.955 -1.906 -0.784 -4.184 0.764 RESID 71 (G): 1.778 ----- -6.032 -4.049 ----- 0.910 RESID 72 (T): -1.007 -0.089 -5.897 -5.200 -2.966 -0.421 RESID 73 (Q): 0.833 -0.307 -1.613 -2.967 -1.192 -0.391 RESID 74 (R): 3.032 -0.119 -4.344 -3.620 -1.866 0.332 RESID 75 (Q): -2.967 0.012 -4.413 -2.649 -2.573 -0.149 RESID 76 (V): 7.868 -0.367 -2.775 -0.666 -3.500 -0.164 RESID 77 (T): -5.720 -0.321 -0.679 -3.549 -1.811 0.155 RESID 78 (G): 1.715 ----- -3.375 -2.276 ----- 0.036 RESID 79 (I): 1.135 -0.494 -4.519 -1.423 -2.964 -0.237 RESID 80 (I): 3.371 0.165 -1.003 -2.460 -3.775 -0.187 RESID 81 (T): -11.789 0.082 -1.505 -2.414 -0.417 -0.538 RESID 82 (Q): -1.406 -0.009 -0.886 -3.189 -0.916 0.166 RESID 83 (G): 4.417 ----- -2.919 -2.103 ----- 0.160 RESID 84 (A): -0.110 -0.208 -3.467 -0.326 -3.681 0.903 RESID 85 (R): -0.386 -0.350 -3.219 -2.144 -2.001 -0.060 RESID 86 (D): 1.367 -0.055 -2.117 -2.125 -0.938 -0.530 RESID 87 (F): 5.777 -0.192 -3.980 -1.053 -4.128 1.061 RESID 88 (G): -5.111 ----- -5.341 -2.536 ----- -0.189 RESID 89 (H): -5.488 -0.077 -1.785 -3.289 -1.698 0.120 RESID 90 (I): -8.163 -0.326 -2.722 -1.476 -3.033 0.318 RESID 91 (Q): -0.212 0.147 -4.011 -3.097 -3.271 0.024 RESID 92 (Y): -0.315 0.194 -2.930 -3.481 -4.013 -1.057 RESID 93 (V): 0.008 0.087 -2.911 -1.494 -2.825 1.531 RESID 94 (A): 3.001 0.107 -1.565 -3.195 -3.260 -0.038 RESID 95 (S): -4.533 -0.085 -2.512 -2.226 -1.829 0.097 RESID 96 (Y): -4.884 0.273 -3.883 -1.475 -3.394 -0.590 RESID 97 (K): -4.228 0.744 -1.758 -3.110 -0.269 0.708 RESID 98 (V): -5.049 0.465 -3.335 -0.887 -0.827 1.582 RESID 99 (A): -4.875 0.263 -2.849 -3.337 -0.909 -0.130 RESID 100 (H): -3.794 1.065 -3.317 -3.314 -3.163 0.254 RESID 101 (S): -3.802 -0.604 -2.753 -0.809 -3.066 0.116 RESID 102 (D): -2.814 0.510 -3.235 -2.939 -1.277 0.126 RESID 103 (D): -0.367 -0.025 -3.263 -3.835 -2.511 -0.406 RESID 104 (G): 4.232 ----- -5.355 -5.086 ----- 0.206 RESID 105 (V): 4.416 -0.484 -2.824 -2.192 -0.832 0.120 RESID 106 (Q): 1.892 0.446 -1.614 -4.074 -2.724 0.954 RESID 107 (W): 5.353 -0.623 -3.552 -0.048 -0.983 0.896 RESID 108 (T): 0.098 -0.418 -4.969 -2.966 -1.065 0.042 RESID 109 (V): 6.508 -0.225 -2.221 -2.947 -3.160 0.600 RESID 110 (Y): 15.483 0.067 -3.166 -1.157 -0.696 1.314 RESID 111 (E): 12.227 0.565 -4.015 -6.732 1.484 -0.661 RESID 112 (E): -1.569 -0.109 -2.119 -3.789 0.340 -0.447 RESID 113 (Q): 1.753 -0.637 -1.550 -1.727 -4.751 1.503 RESID 114 (G): -3.729 ----- -3.595 -2.619 ----- 0.120 RESID 115 (S): -1.716 -0.060 -3.651 -3.593 -0.854 -0.462 RESID 116 (S): 3.303 -0.146 -2.306 -2.590 -2.098 0.380 RESID 117 (K): 8.822 -0.312 -4.660 -2.449 -2.801 0.546 RESID 118 (V): 12.733 -0.233 -1.820 -2.133 -5.658 0.584 RESID 119 (F): 8.633 -0.614 -1.816 -1.182 -4.518 0.719 RESID 120 (Q): 0.630 -1.125 -3.245 -0.966 -6.073 0.578 RESID 121 (G): 3.189 ----- -3.893 -3.782 ----- -0.654 RESID 122 (N): 2.055 -0.296 -5.777 -1.159 2.789 0.217 RESID 123 (L): -3.270 -0.135 -3.084 -3.517 0.952 0.022 RESID 124 (D): 1.428 1.257 -4.387 -4.637 -2.771 -0.710 RESID 125 (N): -9.864 0.011 -5.478 -2.877 -3.698 0.135 RESID 126 (N): -3.601 0.534 -1.255 -4.481 1.180 -0.146 RESID 127 (S): 4.353 -0.488 -2.062 -1.031 -5.185 1.696 RESID 128 (H): 1.773 -0.397 -0.874 -1.987 -1.629 0.493 RESID 129 (K): 0.963 0.381 -2.850 -2.599 -2.285 -0.230 RESID 130 (K): 6.980 0.280 -3.322 -3.183 -3.164 1.202 RESID 131 (N): -0.751 0.105 -4.890 -2.639 0.371 0.431 RESID 132 (I): -1.237 0.217 -3.871 -6.486 -2.506 0.088 RESID 133 (F): 4.810 0.486 -2.583 -7.264 -3.800 -0.687 RESID 134 (E): 6.867 0.359 -0.930 -0.279 -0.916 1.412 RESID 135 (K): -0.684 0.525 ----- -6.313 -1.075 -0.650 RESID 136 (P): ----- -0.816 -3.815 -1.945 -2.402 ----- RESID 137 (F): -0.255 0.400 -4.226 -7.270 -4.107 -1.141 RESID 138 (M): -1.438 0.278 -0.913 -6.177 -4.540 -0.431 RESID 139 (A): 1.122 0.141 -2.978 -2.329 -1.135 0.735 RESID 140 (R): -2.240 -0.026 -5.510 -2.145 -4.761 -1.443 RESID 141 (Y): -6.086 0.176 0.679 -4.469 -1.955 0.534 RESID 142 (V): -1.204 0.671 -1.331 -0.803 -1.427 0.459 RESID 143 (R): 2.598 1.248 -1.427 -3.031 -0.950 0.886 RESID 144 (V): -3.101 -0.880 -2.384 -0.306 -4.619 0.202 RESID 145 (L): -0.212 -0.919 ----- -2.953 -7.979 -0.142 RESID 146 (P): ----- -0.369 -2.863 -1.670 -2.468 ----- RESID 147 (V): 3.462 -0.178 -4.525 -2.098 -2.531 -0.012 RESID 148 (S): -5.287 -1.115 -1.237 -3.032 -1.155 -0.214 RESID 149 (W): -5.132 0.145 -4.529 -2.104 -3.732 -0.161 RESID 150 (H): -0.324 -0.052 -2.399 -3.029 -4.621 0.435 RESID 151 (N): -2.053 -0.339 -1.377 -0.026 -4.576 0.076 RESID 152 (R): 2.142 -0.399 -3.845 -3.065 -0.186 0.527 RESID 153 (I): -7.635 -0.773 -5.428 -3.144 -2.296 -1.981 RESID 154 (T): 4.562 0.324 -3.433 -3.253 0.698 -2.178 RESID 155 (L): 1.500 -1.703 -1.165 -1.983 1.787 0.374 RESID 156 (R): 5.375 -0.983 -1.475 -1.473 0.392 -0.170 RESID 157 (L): -4.911 0.097 -3.040 -1.686 0.878 -0.988 RESID 158 (E): -6.274 -0.310 -3.449 -2.087 0.629 -0.159 RESID 159 (L): 5.357 0.221 -3.912 -3.652 0.862 0.630 RESID 160 (L): -1.848 -0.311 -2.955 -4.817 -4.006 -1.121 RESID 161 (G): 0.213 ----- -4.121 0.282 ----- 0.400 RESID 162 (C): -5.904 0.330 -4.140 -6.433 11.871 -0.188 RESID 163 (L): 5.985 0.268 -1.973 -3.757 0.022 0.089 DATA CS_STAT_INFO N RMS: 4.702 ppm Count: 148 Average Difference: -0.241 +/- 4.712 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 169 Average Difference: 0.090 +/- 0.539 ppm DATA CS_STAT_INFO C RMS: 3.218 ppm Count: 148 Average Difference: 2.872 +/- 1.457 ppm DATA CS_STAT_INFO CA RMS: 3.221 ppm Count: 155 Average Difference: 2.756 +/- 1.671 ppm DATA CS_STAT_INFO CB RMS: 3.280 ppm Count: 141 Average Difference: 2.108 +/- 2.522 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 148 Average Difference: -0.026 +/- 0.749 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.517 -0.177 RESID 3 (S): C 172.158 172.158 175.296 -3.138 RESID 3 (S): CA 55.596 55.596 57.629 -2.033 RESID 3 (S): CB 61.140 61.140 64.145 -3.005 RESID 4 (G): N 110.700 110.700 109.771 0.929 RESID 4 (G): C 171.344 171.344 174.063 -2.719 RESID 4 (G): CA 42.540 42.540 44.898 -2.358 RESID 4 (G): H 8.419 8.419 8.554 -0.135 RESID 5 (H): N 118.750 118.750 121.385 -2.635 RESID 5 (H): HA 4.496 4.496 4.629 -0.133 RESID 5 (H): C 173.122 173.122 175.533 -2.411 RESID 5 (H): CA 53.449 53.449 56.238 -2.789 RESID 5 (H): CB 27.900 27.900 30.111 -2.211 RESID 5 (H): H 8.310 8.310 7.757 0.553 RESID 6 (G): N 110.625 110.625 110.585 0.040 RESID 6 (G): C 171.322 171.322 173.303 -1.981 RESID 6 (G): CA 42.572 42.572 44.838 -2.266 RESID 6 (G): H 8.414 8.414 8.613 -0.199 RESID 7 (C): N 118.533 118.533 118.314 0.219 RESID 7 (C): HA 4.569 4.569 4.573 -0.004 RESID 7 (C): C 171.313 171.313 174.419 -3.106 RESID 7 (C): CA 53.315 53.315 58.005 -4.689 RESID 7 (C): CB 42.748 42.748 28.497 14.251 RESID 7 (C): H 8.322 8.322 8.055 0.267 RESID 8 (S): N 118.750 118.750 115.879 2.871 RESID 8 (S): HA 4.120 4.120 4.215 -0.095 RESID 8 (S): C 170.189 170.189 172.915 -2.726 RESID 8 (S): CA 54.031 54.031 59.282 -5.252 RESID 8 (S): CB 60.184 60.184 62.775 -2.591 RESID 8 (S): H 8.726 8.726 8.215 0.511 RESID 9 (E): N 122.438 122.438 121.700 0.738 RESID 9 (E): HA 4.389 4.389 4.893 -0.504 RESID 9 (E): CA 50.860 50.860 53.263 -2.403 RESID 9 (E): CB 27.660 27.660 31.365 -3.705 RESID 9 (E): H 8.372 8.372 8.487 -0.115 RESID 10 (P): HA 4.560 4.560 4.699 -0.139 RESID 10 (P): C 175.797 175.797 176.955 -1.158 RESID 10 (P): CA 59.984 59.984 62.685 -2.701 RESID 10 (P): CB 30.041 30.041 32.605 -2.564 RESID 11 (L): N 121.877 121.877 114.806 7.071 RESID 11 (L): HA 4.169 4.169 4.717 -0.548 RESID 11 (L): C 173.756 173.756 177.233 -3.477 RESID 11 (L): CA 52.713 52.713 55.190 -2.477 RESID 11 (L): CB 39.091 39.091 42.128 -3.037 RESID 11 (L): H 8.798 8.798 8.136 0.662 RESID 12 (G): N 102.751 102.751 106.153 -3.402 RESID 12 (G): C 172.634 172.634 173.987 -1.353 RESID 12 (G): CA 43.997 43.997 45.699 -1.702 RESID 12 (G): H 7.048 7.048 8.081 -1.033 RESID 13 (L): N 124.313 124.313 118.578 5.735 RESID 13 (L): HA 4.287 4.287 4.631 -0.344 RESID 13 (L): C 177.327 177.327 176.174 1.153 RESID 13 (L): CA 54.623 54.623 55.133 -0.510 RESID 13 (L): CB 37.747 37.747 42.632 -4.885 RESID 13 (L): H 9.924 9.924 8.041 1.883 RESID 14 (K): N 122.116 122.116 120.384 1.732 RESID 14 (K): HA 3.884 3.884 4.482 -0.598 RESID 14 (K): C 175.020 175.020 176.528 -1.508 RESID 14 (K): CA 57.131 57.131 57.376 -0.245 RESID 14 (K): CB 30.178 30.178 34.322 -4.144 RESID 14 (K): H 9.345 9.345 8.053 1.292 RESID 15 (N): N 112.751 112.751 116.021 -3.270 RESID 15 (N): HA 4.491 4.491 4.803 -0.312 RESID 15 (N): C 172.704 172.704 176.178 -3.474 RESID 15 (N): CA 48.998 48.998 53.216 -4.218 RESID 15 (N): CB 34.622 34.622 39.809 -5.186 RESID 15 (N): H 8.443 8.443 8.060 0.383 RESID 16 (N): N 109.313 109.313 118.446 -9.133 RESID 16 (N): HA 4.188 4.188 4.545 -0.357 RESID 16 (N): C 171.562 171.562 174.785 -3.223 RESID 16 (N): CA 49.103 49.103 55.095 -5.992 RESID 16 (N): CB 34.622 34.622 38.621 -3.999 RESID 16 (N): H 7.294 7.294 8.250 -0.956 RESID 17 (T): N 112.438 112.438 106.206 6.232 RESID 17 (T): HA 4.084 4.084 4.160 -0.076 RESID 17 (T): C 174.861 174.861 173.916 0.945 RESID 17 (T): CA 62.123 62.123 62.135 -0.012 RESID 17 (T): CB 66.498 66.498 67.577 -1.079 RESID 17 (T): H 8.265 8.265 7.914 0.351 RESID 18 (I): N 124.313 124.313 120.295 4.018 RESID 18 (I): HA 4.187 4.187 3.946 0.241 RESID 18 (I): CA 54.910 54.910 59.138 -4.228 RESID 18 (I): CB 34.970 34.970 36.343 -1.373 RESID 18 (I): H 7.719 7.719 8.106 -0.387 RESID 19 (P): HA 4.488 4.488 4.401 0.087 RESID 19 (P): C 174.187 174.187 176.338 -2.151 RESID 19 (P): CA 59.682 59.682 62.433 -2.751 RESID 19 (P): CB 30.300 30.300 32.422 -2.122 RESID 20 (D): N 120.875 120.875 117.161 3.714 RESID 20 (D): HA 4.014 4.014 3.732 0.282 RESID 20 (D): C 175.085 175.085 175.318 -0.233 RESID 20 (D): CA 55.248 55.248 53.464 1.784 RESID 20 (D): CB 37.747 37.747 38.106 -0.359 RESID 20 (D): H 8.634 8.634 8.508 0.126 RESID 21 (S): N 110.286 110.286 114.122 -3.836 RESID 21 (S): HA 4.066 4.066 4.624 -0.558 RESID 21 (S): C 173.079 173.079 174.920 -1.841 RESID 21 (S): CA 57.230 57.230 57.923 -0.694 RESID 21 (S): CB 59.603 59.603 65.318 -5.715 RESID 21 (S): H 8.031 8.031 7.724 0.307 RESID 22 (Q): N 119.938 119.938 118.644 1.294 RESID 22 (Q): HA 4.364 4.364 4.542 -0.178 RESID 22 (Q): C 172.098 172.098 174.966 -2.868 RESID 22 (Q): CA 53.998 53.998 56.962 -2.964 RESID 22 (Q): CB 26.110 26.110 29.835 -3.725 RESID 22 (Q): H 7.678 7.678 7.576 0.102 RESID 23 (M): N 121.500 121.500 119.558 1.942 RESID 23 (M): HA 5.302 5.302 4.462 0.840 RESID 23 (M): C 170.918 170.918 174.532 -3.614 RESID 23 (M): CA 52.871 52.871 55.332 -2.461 RESID 23 (M): CB 31.500 31.500 34.936 -3.436 RESID 23 (M): H 7.883 7.883 7.703 0.180 RESID 24 (S): N 115.858 115.858 115.872 -0.014 RESID 24 (S): HA 4.623 4.623 4.805 -0.182 RESID 24 (S): C 173.500 173.500 172.231 1.269 RESID 24 (S): CA 54.611 54.611 57.599 -2.988 RESID 24 (S): CB 63.620 63.620 65.630 -2.010 RESID 24 (S): H 9.217 9.217 8.617 0.600 RESID 25 (A): N 118.063 118.063 126.967 -8.904 RESID 25 (A): HA 4.480 4.480 5.124 -0.644 RESID 25 (A): C 173.750 173.750 177.977 -4.227 RESID 25 (A): CA 48.998 48.998 50.044 -1.046 RESID 25 (A): CB 22.121 22.121 21.970 0.151 RESID 25 (A): H 8.414 8.414 8.390 0.024 RESID 26 (S): N 115.209 115.209 115.791 -0.582 RESID 26 (S): HA 5.650 5.650 4.179 1.471 RESID 26 (S): C 172.409 172.409 174.613 -2.204 RESID 26 (S): CA 57.180 57.180 60.931 -3.751 RESID 26 (S): CB 63.080 63.080 63.236 -0.156 RESID 26 (S): H 7.323 7.323 8.626 -1.303 RESID 27 (S): N 112.444 112.444 114.257 -1.813 RESID 27 (S): HA 4.492 4.492 4.750 -0.258 RESID 27 (S): C 169.771 169.771 172.828 -3.057 RESID 27 (S): CA 55.860 55.860 57.985 -2.125 RESID 27 (S): CB 61.049 61.049 65.623 -4.574 RESID 27 (S): H 7.521 7.521 7.958 -0.437 RESID 28 (S): N 111.275 111.275 117.616 -6.341 RESID 28 (S): HA 5.231 5.231 5.024 0.207 RESID 28 (S): C 169.778 169.778 174.860 -5.082 RESID 28 (S): CA 55.940 55.940 56.267 -0.327 RESID 28 (S): CB 63.580 63.580 65.588 -2.008 RESID 28 (S): H 8.603 8.603 8.335 0.268 RESID 29 (Y): N 126.113 126.113 119.098 7.015 RESID 29 (Y): HA 4.126 4.126 4.332 -0.206 RESID 29 (Y): C 170.819 170.819 176.268 -5.449 RESID 29 (Y): CA 55.030 55.030 57.983 -2.953 RESID 29 (Y): CB 37.430 37.430 38.377 -0.947 RESID 29 (Y): H 8.348 8.348 8.058 0.290 RESID 30 (K): N 126.567 126.567 120.780 5.787 RESID 30 (K): HA 4.297 4.297 4.318 -0.021 RESID 30 (K): CA 51.700 51.700 56.850 -5.150 RESID 30 (K): CB 30.900 30.900 32.627 -1.728 RESID 30 (K): H 7.681 7.681 8.568 -0.887 RESID 36 (A): HA 4.179 4.179 4.294 -0.115 RESID 36 (A): C 175.027 175.027 177.579 -2.552 RESID 36 (A): CA 50.873 50.873 52.226 -1.353 RESID 36 (A): CB 15.871 15.871 18.383 -2.512 RESID 37 (F): N 117.750 117.750 121.113 -3.363 RESID 37 (F): HA 4.683 4.683 4.160 0.523 RESID 37 (F): C 171.796 171.796 176.905 -5.109 RESID 37 (F): CA 52.425 52.425 61.257 -8.832 RESID 37 (F): CB 36.420 36.420 39.584 -3.163 RESID 37 (F): H 7.773 7.773 8.997 -1.224 RESID 38 (G): N 103.376 103.376 105.390 -2.014 RESID 38 (G): C 170.875 170.875 173.176 -2.301 RESID 38 (G): CA 42.122 42.122 44.582 -2.460 RESID 38 (G): H 6.889 6.889 7.897 -1.008 RESID 39 (W): N 120.563 120.563 119.693 0.870 RESID 39 (W): HA 4.493 4.493 4.326 0.167 RESID 39 (W): CA 53.373 53.373 56.969 -3.596 RESID 39 (W): CB 27.747 27.747 26.671 1.076 RESID 39 (W): H 8.014 8.014 8.332 -0.318 RESID 41 (P): HA 4.095 4.095 4.770 -0.675 RESID 41 (P): C 175.123 175.123 176.380 -1.257 RESID 41 (P): CA 62.474 62.474 63.193 -0.719 RESID 41 (P): CB 28.530 28.530 32.811 -4.281 RESID 42 (H): N 107.438 107.438 111.179 -3.741 RESID 42 (H): HA 5.363 5.363 4.109 1.254 RESID 42 (H): C 172.797 172.797 176.699 -3.902 RESID 42 (H): CA 54.623 54.623 57.265 -2.642 RESID 42 (H): CB 26.496 26.496 28.182 -1.686 RESID 42 (H): H 7.095 7.095 8.476 -1.381 RESID 43 (L): N 119.077 119.077 119.854 -0.777 RESID 43 (L): HA 4.124 4.124 3.988 0.136 RESID 43 (L): C 177.068 177.068 179.131 -2.063 RESID 43 (L): CA 51.500 51.500 56.778 -5.278 RESID 43 (L): CB 38.010 38.010 40.329 -2.319 RESID 43 (L): H 7.362 7.362 8.492 -1.130 RESID 44 (G): N 109.626 109.626 104.637 4.989 RESID 44 (G): C 171.943 171.943 174.227 -2.284 RESID 44 (G): CA 46.497 46.497 45.002 1.496 RESID 44 (G): H 8.259 8.259 8.419 -0.160 RESID 45 (R): N 123.688 123.688 119.978 3.710 RESID 45 (R): HA 4.648 4.648 3.907 0.741 RESID 45 (R): C 172.685 172.685 175.843 -3.158 RESID 45 (R): CA 51.878 51.878 56.373 -4.495 RESID 45 (R): CB 31.146 31.146 30.473 0.673 RESID 45 (R): H 8.346 8.346 7.518 0.828 RESID 46 (L): N 125.010 125.010 121.773 3.237 RESID 46 (L): HA 3.546 3.546 4.298 -0.752 RESID 46 (L): C 172.320 172.320 177.591 -5.271 RESID 46 (L): CA 53.212 53.212 55.619 -2.407 RESID 46 (L): CB 41.790 41.790 42.659 -0.869 RESID 46 (L): H 7.469 7.469 8.206 -0.737 RESID 47 (D): N 119.625 119.625 119.216 0.409 RESID 47 (D): HA 4.250 4.250 4.362 -0.112 RESID 47 (D): C 173.206 173.206 175.741 -2.535 RESID 47 (D): CA 53.373 53.373 55.007 -1.634 RESID 47 (D): CB 36.496 36.496 40.177 -3.681 RESID 47 (D): H 10.297 10.297 8.682 1.615 RESID 48 (N): N 119.313 119.313 116.488 2.825 RESID 48 (N): HA 4.606 4.606 4.488 0.118 RESID 48 (N): C 173.770 173.770 175.541 -1.771 RESID 48 (N): CA 52.123 52.123 54.302 -2.179 RESID 48 (N): CB 34.622 34.622 38.389 -3.767 RESID 48 (N): H 8.217 8.217 7.993 0.224 RESID 49 (Q): N 124.313 124.313 122.281 2.032 RESID 49 (Q): HA 4.638 4.638 4.448 0.190 RESID 49 (Q): C 172.453 172.453 176.611 -4.158 RESID 49 (Q): CA 51.498 51.498 56.178 -4.679 RESID 49 (Q): CB 28.997 28.997 28.651 0.346 RESID 49 (Q): H 8.295 8.295 8.444 -0.149 RESID 50 (G): N 108.063 108.063 111.135 -3.072 RESID 50 (G): C 169.975 169.975 175.040 -5.065 RESID 50 (G): CA 40.872 40.872 46.145 -5.273 RESID 50 (G): H 8.043 8.043 8.446 -0.403 RESID 51 (K): N 119.219 119.219 116.590 2.629 RESID 51 (K): HA 3.785 3.785 4.328 -0.543 RESID 51 (K): C 174.102 174.102 177.026 -2.924 RESID 51 (K): CA 56.329 56.329 56.978 -0.649 RESID 51 (K): CB 29.670 29.670 31.947 -2.277 RESID 51 (K): H 8.073 8.073 8.077 -0.004 RESID 52 (I): N 116.500 116.500 120.597 -4.097 RESID 52 (I): HA 2.700 2.700 3.782 -1.082 RESID 52 (I): C 173.399 173.399 175.473 -2.074 RESID 52 (I): CA 58.373 58.373 62.079 -3.706 RESID 52 (I): CB 33.997 33.997 38.119 -4.122 RESID 52 (I): H 7.254 7.254 8.198 -0.944 RESID 53 (N): N 124.000 124.000 113.386 10.614 RESID 53 (N): HA 4.414 4.414 4.603 -0.189 RESID 53 (N): C 167.748 167.748 173.795 -6.047 RESID 53 (N): CA 49.623 49.623 53.781 -4.158 RESID 53 (N): CB 35.247 35.247 37.087 -1.839 RESID 53 (N): H 7.006 7.006 8.305 -1.299 RESID 54 (A): N 115.563 115.563 118.968 -3.405 RESID 54 (A): HA 4.543 4.543 4.374 0.169 RESID 54 (A): C 171.262 171.262 175.394 -4.132 RESID 54 (A): CA 47.747 47.747 51.423 -3.676 RESID 54 (A): CB 20.871 20.871 21.500 -0.628 RESID 54 (A): H 6.848 6.848 7.418 -0.570 RESID 55 (W): N 116.500 116.500 125.219 -8.719 RESID 55 (W): HA 4.780 4.780 4.760 0.020 RESID 55 (W): C 174.076 174.076 174.594 -0.518 RESID 55 (W): CA 53.373 53.373 57.642 -4.269 RESID 55 (W): CB 26.496 26.496 30.703 -4.207 RESID 55 (W): H 7.579 7.579 8.438 -0.859 RESID 56 (T): N 124.938 124.938 122.768 2.170 RESID 56 (T): HA 4.751 4.751 4.965 -0.214 RESID 56 (T): C 169.682 169.682 173.017 -3.335 RESID 56 (T): CA 56.498 56.498 59.932 -3.434 RESID 56 (T): CB 69.624 69.624 71.694 -2.070 RESID 56 (T): H 7.493 7.493 7.849 -0.356 RESID 57 (A): N 126.813 126.813 121.935 4.878 RESID 57 (A): HA 3.680 3.680 4.620 -0.940 RESID 57 (A): C 175.139 175.139 176.677 -1.538 RESID 57 (A): CA 48.373 48.373 49.771 -1.398 RESID 57 (A): CB 16.496 16.496 20.905 -4.409 RESID 57 (A): H 6.501 6.501 7.889 -1.388 RESID 58 (Q): N 121.188 121.188 119.996 1.192 RESID 58 (Q): HA 4.639 4.639 4.339 0.300 RESID 58 (Q): C 172.093 172.093 176.986 -4.893 RESID 58 (Q): CA 56.720 56.720 58.402 -1.682 RESID 58 (Q): CB 26.140 26.140 29.487 -3.347 RESID 58 (Q): H 8.608 8.608 8.383 0.225 RESID 59 (S): N 109.483 109.483 114.258 -4.775 RESID 59 (S): HA 4.285 4.285 4.534 -0.249 RESID 59 (S): C 171.207 171.207 173.367 -2.160 RESID 59 (S): CA 52.930 52.930 58.265 -5.335 RESID 59 (S): CB 63.130 63.130 63.402 -0.272 RESID 59 (S): H 6.743 6.743 8.378 -1.635 RESID 60 (N): N 119.313 119.313 115.963 3.350 RESID 60 (N): HA 3.983 3.983 4.033 -0.050 RESID 60 (N): C 170.818 170.818 173.283 -2.465 RESID 60 (N): CA 47.747 47.747 53.739 -5.992 RESID 60 (N): CB 33.997 33.997 37.773 -3.776 RESID 60 (N): H 8.145 8.145 8.270 -0.125 RESID 61 (S): N 117.331 117.331 113.642 3.689 RESID 61 (S): HA 4.581 4.581 4.551 0.030 RESID 61 (S): C 169.688 169.688 173.673 -3.985 RESID 61 (S): CA 54.030 54.030 56.318 -2.288 RESID 61 (S): CB 62.306 62.306 64.848 -2.542 RESID 61 (S): H 6.349 6.349 7.413 -1.064 RESID 62 (A): N 123.063 123.063 122.197 0.866 RESID 62 (A): HA 4.625 4.625 4.706 -0.081 RESID 62 (A): C 175.129 175.129 177.104 -1.975 RESID 62 (A): CA 50.248 50.248 52.563 -2.315 RESID 62 (A): CB 15.871 15.871 19.209 -3.338 RESID 62 (A): H 8.812 8.812 8.510 0.302 RESID 63 (K): N 117.895 117.895 116.385 1.510 RESID 63 (K): HA 4.467 4.467 4.525 -0.058 RESID 63 (K): C 173.977 173.977 175.592 -1.615 RESID 63 (K): CA 53.351 53.351 55.784 -2.433 RESID 63 (K): CB 29.777 29.777 32.185 -2.408 RESID 63 (K): H 8.107 8.107 7.942 0.165 RESID 64 (E): N 119.625 119.625 119.922 -0.297 RESID 64 (E): HA 4.350 4.350 3.787 0.563 RESID 64 (E): CA 52.410 52.410 56.032 -3.622 RESID 64 (E): CB 27.230 27.230 30.552 -3.322 RESID 64 (E): H 7.389 7.389 7.458 -0.069 RESID 65 (W): N 111.188 111.188 116.224 -5.036 RESID 65 (W): HA 5.004 5.004 4.979 0.025 RESID 65 (W): C 169.955 169.955 173.566 -3.611 RESID 65 (W): CA 53.373 53.373 55.050 -1.677 RESID 65 (W): CB 28.372 28.372 31.544 -3.172 RESID 65 (W): H 8.747 8.747 7.473 1.274 RESID 66 (L): N 119.000 119.000 124.334 -5.334 RESID 66 (L): HA 4.184 4.184 4.639 -0.455 RESID 66 (L): C 171.627 171.627 174.712 -3.085 RESID 66 (L): CA 50.880 50.880 53.235 -2.355 RESID 66 (L): CB 42.040 42.040 44.636 -2.596 RESID 66 (L): H 7.322 7.322 8.598 -1.276 RESID 67 (Q): N 126.813 126.813 125.943 0.870 RESID 67 (Q): HA 5.473 5.473 4.932 0.541 RESID 67 (Q): C 170.955 170.955 173.727 -2.772 RESID 67 (Q): CA 51.498 51.498 53.603 -2.105 RESID 67 (Q): CB 31.450 31.450 33.053 -1.603 RESID 67 (Q): H 9.649 9.649 9.187 0.462 RESID 68 (V): N 123.688 123.688 123.028 0.660 RESID 68 (V): HA 4.553 4.553 4.730 -0.177 RESID 68 (V): C 171.409 171.409 174.667 -3.258 RESID 68 (V): CA 58.373 58.373 60.519 -2.146 RESID 68 (V): CB 33.372 33.372 33.288 0.084 RESID 68 (V): H 9.274 9.274 8.820 0.454 RESID 69 (D): N 125.563 125.563 126.726 -1.163 RESID 69 (D): HA 4.728 4.728 5.221 -0.493 RESID 69 (D): C 173.626 173.626 176.450 -2.824 RESID 69 (D): CA 49.523 49.523 53.905 -4.382 RESID 69 (D): CB 39.057 39.057 42.932 -3.875 RESID 69 (D): H 8.697 8.697 8.742 -0.045 RESID 70 (L): N 124.313 124.313 121.527 2.786 RESID 70 (L): HA 3.995 3.995 4.825 -0.830 RESID 70 (L): C 176.284 176.284 177.862 -1.578 RESID 70 (L): CA 53.360 53.360 54.050 -0.690 RESID 70 (L): CB 38.995 38.995 42.692 -3.697 RESID 70 (L): H 9.392 9.392 8.464 0.928 RESID 71 (G): N 111.501 111.501 108.988 2.513 RESID 71 (G): C 169.373 169.373 175.548 -6.175 RESID 71 (G): CA 42.747 42.747 46.837 -4.090 RESID 71 (G): H 9.004 9.004 8.133 0.871 RESID 72 (T): N 112.126 112.126 113.659 -1.533 RESID 72 (T): HA 4.165 4.165 4.266 -0.101 RESID 72 (T): C 168.700 168.700 174.671 -5.971 RESID 72 (T): CA 56.498 56.498 61.752 -5.254 RESID 72 (T): CB 66.498 66.498 69.647 -3.149 RESID 72 (T): H 7.314 7.314 7.836 -0.522 RESID 73 (Q): N 120.250 120.250 119.506 0.744 RESID 73 (Q): HA 3.844 3.844 4.141 -0.297 RESID 73 (Q): C 172.891 172.891 174.351 -1.460 RESID 73 (Q): CA 53.998 53.998 56.983 -2.985 RESID 73 (Q): CB 26.496 26.496 27.869 -1.373 RESID 73 (Q): H 7.837 7.837 8.167 -0.330 RESID 74 (R): N 124.313 124.313 121.531 2.782 RESID 74 (R): HA 4.627 4.627 4.693 -0.066 RESID 74 (R): C 171.255 171.255 175.428 -4.173 RESID 74 (R): CA 50.248 50.248 53.753 -3.505 RESID 74 (R): CB 30.872 30.872 33.145 -2.273 RESID 74 (R): H 8.445 8.445 7.987 0.458 RESID 75 (Q): N 121.188 121.188 124.323 -3.135 RESID 75 (Q): HA 4.643 4.643 4.432 0.211 RESID 75 (Q): C 171.250 171.250 175.572 -4.322 RESID 75 (Q): CA 53.141 53.141 55.844 -2.703 RESID 75 (Q): CB 26.549 26.549 29.232 -2.683 RESID 75 (Q): H 8.554 8.554 8.652 -0.098 RESID 76 (V): N 130.250 130.250 122.185 8.065 RESID 76 (V): HA 4.254 4.254 4.524 -0.270 RESID 76 (V): C 172.746 172.746 175.147 -2.401 RESID 76 (V): CA 60.248 60.248 60.447 -0.199 RESID 76 (V): CB 28.997 28.997 32.605 -3.607 RESID 76 (V): H 8.880 8.880 8.774 0.106 RESID 77 (T): N 113.376 113.376 116.474 -3.098 RESID 77 (T): HA 4.386 4.386 4.679 -0.293 RESID 77 (T): C 172.844 172.844 173.746 -0.902 RESID 77 (T): CA 58.373 58.373 61.549 -3.176 RESID 77 (T): CB 67.748 67.748 69.481 -1.733 RESID 77 (T): H 9.274 9.274 9.032 0.242 RESID 78 (G): N 110.563 110.563 108.544 2.019 RESID 78 (G): C 168.437 168.437 171.723 -3.286 RESID 78 (G): CA 43.372 43.372 45.773 -2.401 RESID 78 (G): H 7.637 7.637 7.616 0.021 RESID 79 (I): N 117.729 117.729 115.698 2.031 RESID 79 (I): HA 4.807 4.807 5.022 -0.215 RESID 79 (I): C 168.322 168.322 173.376 -5.054 RESID 79 (I): CA 56.969 56.969 59.366 -2.397 RESID 79 (I): CB 39.529 39.529 42.737 -3.208 RESID 79 (I): H 8.401 8.401 8.580 -0.179 RESID 80 (I): N 124.625 124.625 121.591 3.034 RESID 80 (I): HA 5.065 5.065 5.050 0.015 RESID 80 (I): C 172.553 172.553 173.385 -0.832 RESID 80 (I): CA 57.123 57.123 59.924 -2.801 RESID 80 (I): CB 38.372 38.372 42.806 -4.434 RESID 80 (I): H 8.599 8.599 8.870 -0.271 RESID 81 (T): N 112.126 112.126 123.020 -10.894 RESID 81 (T): HA 5.563 5.563 5.425 0.138 RESID 81 (T): C 171.547 171.547 172.847 -1.300 RESID 81 (T): CA 57.123 57.123 59.594 -2.471 RESID 81 (T): CB 70.249 70.249 70.879 -0.630 RESID 81 (T): H 8.116 8.116 8.870 -0.754 RESID 82 (Q): N 124.313 124.313 126.526 -2.213 RESID 82 (Q): HA 4.738 4.738 4.769 -0.031 RESID 82 (Q): C 173.459 173.459 174.191 -0.732 RESID 82 (Q): CA 51.840 51.840 54.688 -2.848 RESID 82 (Q): CB 33.430 33.430 34.285 -0.855 RESID 82 (Q): H 8.833 8.833 8.438 0.395 RESID 83 (G): N 112.703 112.703 109.588 3.115 RESID 83 (G): C 170.042 170.042 172.701 -2.659 RESID 83 (G): CA 41.939 41.939 43.646 -1.707 RESID 83 (G): H 8.898 8.898 8.066 0.832 RESID 84 (A): N 119.938 119.938 121.798 -1.860 RESID 84 (A): HA 4.619 4.619 4.828 -0.209 RESID 84 (A): C 171.587 171.587 175.711 -4.124 RESID 84 (A): CA 50.248 50.248 50.724 -0.476 RESID 84 (A): CB 18.371 18.371 22.275 -3.904 RESID 84 (A): H 9.176 9.176 8.184 0.992 RESID 85 (R): N 118.063 118.063 120.310 -2.247 RESID 85 (R): HA 5.149 5.149 4.590 0.559 RESID 85 (R): C 171.346 171.346 174.541 -3.195 RESID 85 (R): CA 52.123 52.123 55.200 -3.077 RESID 85 (R): CB 31.497 31.497 32.332 -0.835 RESID 85 (R): H 8.219 8.219 8.255 -0.036 RESID 86 (D): N 123.688 123.688 120.764 2.924 RESID 86 (D): HA 4.930 4.930 4.598 0.332 RESID 86 (D): C 173.298 173.298 175.964 -2.666 RESID 86 (D): CA 50.248 50.248 53.121 -2.873 RESID 86 (D): CB 39.622 39.622 41.308 -1.686 RESID 86 (D): H 8.325 8.325 8.541 -0.216 RESID 87 (F): N 125.563 125.563 117.295 8.268 RESID 87 (F): HA 3.917 3.917 4.212 -0.295 RESID 87 (F): C 172.922 172.922 176.505 -3.583 RESID 87 (F): CA 57.123 57.123 57.930 -0.807 RESID 87 (F): CB 33.997 33.997 37.842 -3.845 RESID 87 (F): H 8.835 8.835 7.605 1.230 RESID 88 (G): N 104.822 104.822 110.789 -5.967 RESID 88 (G): C 168.629 168.629 174.448 -5.819 RESID 88 (G): CA 42.480 42.480 45.416 -2.936 RESID 88 (G): H 8.333 8.333 8.843 -0.510 RESID 89 (H): N 119.318 119.318 121.335 -2.017 RESID 89 (H): HA 4.684 4.684 4.648 0.036 RESID 89 (H): C 171.863 171.863 174.737 -2.874 RESID 89 (H): CA 52.883 52.883 54.466 -1.583 RESID 89 (H): CB 27.840 27.840 30.179 -2.339 RESID 89 (H): H 8.020 8.020 7.887 0.133 RESID 90 (I): N 119.318 119.318 121.458 -2.140 RESID 90 (I): HA 3.883 3.883 3.790 0.093 RESID 90 (I): C 172.641 172.641 175.371 -2.730 RESID 90 (I): CA 60.214 60.214 63.189 -2.975 RESID 90 (I): CB 35.531 35.531 38.130 -2.599 RESID 90 (I): H 9.123 9.123 7.866 1.257 RESID 91 (Q): N 126.188 126.188 124.858 1.330 RESID 91 (Q): HA 5.230 5.230 4.702 0.528 RESID 91 (Q): C 170.761 170.761 174.661 -3.900 RESID 91 (Q): CA 51.251 51.251 54.280 -3.029 RESID 91 (Q): CB 29.010 29.010 32.251 -3.241 RESID 91 (Q): H 8.569 8.569 8.356 0.213 RESID 92 (Y): N 114.001 114.001 114.385 -0.384 RESID 92 (Y): HA 5.207 5.207 5.002 0.205 RESID 92 (Y): C 170.556 170.556 173.190 -2.634 RESID 92 (Y): CA 53.998 53.998 57.585 -3.587 RESID 92 (Y): CB 35.872 35.872 39.495 -3.623 RESID 92 (Y): H 7.808 7.808 8.659 -0.851 RESID 93 (V): N 121.500 121.500 120.014 1.486 RESID 93 (V): HA 4.291 4.291 4.428 -0.137 RESID 93 (V): C 171.985 171.985 175.402 -3.417 RESID 93 (V): CA 61.498 61.498 61.986 -0.488 RESID 93 (V): CB 29.622 29.622 33.073 -3.451 RESID 93 (V): H 10.249 10.249 8.667 1.582 RESID 94 (A): N 133.375 133.375 128.302 5.073 RESID 94 (A): HA 5.049 5.049 5.055 -0.006 RESID 94 (A): C 176.128 176.128 178.066 -1.938 RESID 94 (A): CA 49.623 49.623 52.034 -2.411 RESID 94 (A): CB 17.121 17.121 20.544 -3.423 RESID 94 (A): H 9.007 9.007 9.184 -0.177 RESID 95 (S): N 113.404 113.404 117.115 -3.711 RESID 95 (S): HA 5.243 5.243 5.136 0.107 RESID 95 (S): C 170.956 170.956 173.229 -2.273 RESID 95 (S): CA 55.936 55.936 58.008 -2.072 RESID 95 (S): CB 61.880 61.880 63.772 -1.891 RESID 95 (S): H 8.130 8.130 8.083 0.047 RESID 96 (Y): N 117.750 117.750 121.637 -3.887 RESID 96 (Y): HA 5.427 5.427 5.168 0.259 RESID 96 (Y): C 169.423 169.423 173.575 -4.152 RESID 96 (Y): CA 54.735 54.735 55.931 -1.196 RESID 96 (Y): CB 37.570 37.570 40.797 -3.227 RESID 96 (Y): H 8.421 8.421 8.859 -0.438 RESID 97 (K): N 119.641 119.641 123.596 -3.955 RESID 97 (K): HA 5.311 5.311 4.714 0.597 RESID 97 (K): C 172.713 172.713 174.650 -1.937 RESID 97 (K): CA 52.245 52.245 55.250 -3.005 RESID 97 (K): CB 34.100 34.100 33.960 0.140 RESID 97 (K): H 9.256 9.256 8.605 0.651 RESID 98 (V): N 121.813 121.813 126.574 -4.761 RESID 98 (V): HA 5.063 5.063 4.597 0.466 RESID 98 (V): C 170.680 170.680 173.846 -3.166 RESID 98 (V): CA 58.998 58.998 60.335 -1.337 RESID 98 (V): CB 32.747 32.747 32.837 -0.089 RESID 98 (V): H 9.971 9.971 8.478 1.493 RESID 99 (A): N 126.813 126.813 130.793 -3.980 RESID 99 (A): HA 5.654 5.654 5.355 0.299 RESID 99 (A): C 173.000 173.000 175.606 -2.606 RESID 99 (A): CA 46.497 46.497 50.163 -3.666 RESID 99 (A): CB 21.496 21.496 22.908 -1.412 RESID 99 (A): H 9.149 9.149 9.145 0.004 RESID 100 (H): N 116.813 116.813 118.996 -2.183 RESID 100 (H): HA 5.894 5.894 4.735 1.159 RESID 100 (H): C 170.442 170.442 173.704 -3.262 RESID 100 (H): CA 51.498 51.498 54.703 -3.205 RESID 100 (H): CB 30.872 30.872 33.925 -3.053 RESID 100 (H): H 9.177 9.177 8.958 0.219 RESID 101 (S): N 112.837 112.837 116.186 -3.349 RESID 101 (S): HA 4.716 4.716 5.479 -0.763 RESID 101 (S): C 171.390 171.390 173.563 -2.173 RESID 101 (S): CA 54.580 54.580 56.229 -1.649 RESID 101 (S): CB 61.560 61.560 65.257 -3.697 RESID 101 (S): H 8.715 8.715 8.559 0.156 RESID 102 (D): N 126.188 126.188 128.838 -2.650 RESID 102 (D): HA 5.124 5.124 4.791 0.333 RESID 102 (D): C 173.389 173.389 176.476 -3.087 RESID 102 (D): CA 52.941 52.941 55.518 -2.577 RESID 102 (D): CB 39.625 39.625 41.712 -2.087 RESID 102 (D): H 9.113 9.113 9.044 0.069 RESID 103 (D): N 117.555 117.555 116.938 0.617 RESID 103 (D): HA 4.685 4.685 4.627 0.058 RESID 103 (D): C 174.017 174.017 177.169 -3.152 RESID 103 (D): CA 50.520 50.520 54.048 -3.528 RESID 103 (D): CB 39.240 39.240 41.928 -2.688 RESID 103 (D): H 7.977 7.977 8.288 -0.311 RESID 104 (G): N 112.126 112.126 107.889 4.237 RESID 104 (G): C 169.676 169.676 175.594 -5.918 RESID 104 (G): CA 41.497 41.497 45.496 -3.999 RESID 104 (G): H 8.199 8.199 8.070 0.129 RESID 105 (V): N 121.188 121.188 120.504 0.684 RESID 105 (V): HA 3.783 3.783 4.151 -0.368 RESID 105 (V): C 172.402 172.402 174.906 -2.504 RESID 105 (V): CA 60.873 60.873 63.562 -2.689 RESID 105 (V): CB 31.497 31.497 31.994 -0.497 RESID 105 (V): H 7.968 7.968 8.001 -0.033 RESID 106 (Q): N 120.875 120.875 120.386 0.489 RESID 106 (Q): HA 4.382 4.382 4.151 0.231 RESID 106 (Q): C 173.365 173.365 175.527 -2.162 RESID 106 (Q): CA 51.797 51.797 54.912 -3.115 RESID 106 (Q): CB 26.496 26.496 28.113 -1.617 RESID 106 (Q): H 8.891 8.891 8.142 0.749 RESID 107 (W): N 128.688 128.688 127.357 1.331 RESID 107 (W): HA 4.392 4.392 5.035 -0.643 RESID 107 (W): C 172.642 172.642 176.446 -3.804 RESID 107 (W): CA 54.623 54.623 53.823 0.800 RESID 107 (W): CB 28.997 28.997 28.585 0.412 RESID 107 (W): H 8.938 8.938 8.228 0.710 RESID 108 (T): N 121.500 121.500 121.562 -0.062 RESID 108 (T): HA 4.200 4.200 4.503 -0.303 RESID 108 (T): C 170.541 170.541 174.379 -3.838 RESID 108 (T): CA 58.998 58.998 62.696 -3.697 RESID 108 (T): CB 67.748 67.748 68.317 -0.569 RESID 108 (T): H 8.967 8.967 9.188 -0.221 RESID 109 (V): N 128.063 128.063 122.389 5.674 RESID 109 (V): HA 4.163 4.163 4.370 -0.207 RESID 109 (V): C 173.011 173.011 175.310 -2.299 RESID 109 (V): CA 59.623 59.623 61.514 -1.891 RESID 109 (V): CB 28.997 28.997 32.964 -3.967 RESID 109 (V): H 8.720 8.720 8.089 0.631 RESID 110 (Y): N 129.625 129.625 121.385 8.240 RESID 110 (Y): HA 4.134 4.134 4.498 -0.364 RESID 110 (Y): C 172.043 172.043 175.089 -3.046 RESID 110 (Y): CA 57.742 57.742 56.115 1.627 RESID 110 (Y): CB 36.040 36.040 36.826 -0.786 RESID 110 (Y): H 9.250 9.250 8.551 0.699 RESID 111 (E): N 128.688 128.688 121.637 7.051 RESID 111 (E): HA 4.582 4.582 4.159 0.423 RESID 111 (E): C 171.799 171.799 176.110 -4.311 RESID 111 (E): CA 51.498 51.498 56.853 -5.355 RESID 111 (E): CB 30.872 30.872 30.596 0.276 RESID 111 (E): H 7.531 7.531 8.129 -0.598 RESID 112 (E): N 116.640 116.640 122.276 -5.636 RESID 112 (E): HA 4.231 4.231 4.304 -0.073 RESID 112 (E): C 173.234 173.234 176.538 -3.304 RESID 112 (E): CA 53.373 53.373 58.315 -4.942 RESID 112 (E): CB 31.497 31.497 30.023 1.474 RESID 112 (E): H 8.032 8.032 8.944 -0.912 RESID 113 (Q): N 120.026 120.026 116.350 3.676 RESID 113 (Q): HA 3.805 3.805 4.387 -0.582 RESID 113 (Q): C 173.764 173.764 176.263 -2.499 RESID 113 (Q): CA 53.756 53.756 56.360 -2.604 RESID 113 (Q): CB 23.750 23.750 29.922 -6.172 RESID 113 (Q): H 9.371 9.371 7.774 1.597 RESID 114 (G): N 104.938 104.938 106.565 -1.627 RESID 114 (G): C 171.267 171.267 173.859 -2.592 RESID 114 (G): CA 42.747 42.747 45.727 -2.980 RESID 114 (G): H 8.749 8.749 8.409 0.340 RESID 115 (S): N 113.391 113.391 115.987 -2.596 RESID 115 (S): HA 4.689 4.689 4.668 0.021 RESID 115 (S): C 170.661 170.661 174.304 -3.643 RESID 115 (S): CA 53.998 53.998 58.457 -4.459 RESID 115 (S): CB 62.940 62.940 64.012 -1.072 RESID 115 (S): H 7.480 7.480 7.745 -0.265 RESID 116 (S): N 118.362 118.362 115.065 3.297 RESID 116 (S): HA 4.127 4.127 4.596 -0.469 RESID 116 (S): C 171.149 171.149 173.365 -2.216 RESID 116 (S): CA 56.520 56.520 58.014 -1.494 RESID 116 (S): CB 60.320 60.320 63.554 -3.234 RESID 116 (S): H 8.617 8.617 8.062 0.555 RESID 117 (K): N 127.630 127.630 122.737 4.893 RESID 117 (K): HA 4.115 4.115 4.411 -0.296 RESID 117 (K): C 171.604 171.604 176.952 -5.348 RESID 117 (K): CA 52.780 52.780 56.710 -3.930 RESID 117 (K): CB 31.100 31.100 32.953 -1.853 RESID 117 (K): H 8.393 8.393 7.848 0.545 RESID 118 (V): N 128.063 128.063 118.595 9.468 RESID 118 (V): HA 4.031 4.031 4.007 0.024 RESID 118 (V): C 173.267 173.267 175.466 -2.199 RESID 118 (V): CA 58.998 58.998 63.816 -4.818 RESID 118 (V): CB 27.747 27.747 32.492 -4.745 RESID 118 (V): H 8.486 8.486 7.938 0.548 RESID 119 (F): N 128.375 128.375 122.258 6.117 RESID 119 (F): HA 3.955 3.955 4.680 -0.725 RESID 119 (F): C 173.331 173.331 174.499 -1.168 RESID 119 (F): CA 55.873 55.873 56.731 -0.858 RESID 119 (F): CB 36.497 36.497 40.440 -3.943 RESID 119 (F): H 9.197 9.197 8.271 0.926 RESID 120 (Q): N 119.938 119.938 123.391 -3.453 RESID 120 (Q): HA 3.980 3.980 4.757 -0.777 RESID 120 (Q): C 172.287 172.287 175.133 -2.846 RESID 120 (Q): CA 53.373 53.373 53.573 -0.200 RESID 120 (Q): CB 25.871 25.871 31.020 -5.149 RESID 120 (Q): H 8.798 8.798 8.363 0.435 RESID 121 (G): N 112.751 112.751 110.791 1.960 RESID 121 (G): C 169.807 169.807 174.834 -5.027 RESID 121 (G): CA 40.872 40.872 45.208 -4.336 RESID 121 (G): H 7.969 7.969 8.044 -0.075 RESID 122 (N): N 119.938 119.938 123.428 -3.490 RESID 122 (N): HA 4.297 4.297 4.769 -0.472 RESID 122 (N): C 169.146 169.146 177.537 -8.391 RESID 122 (N): CA 53.373 53.373 55.198 -1.825 RESID 122 (N): CB 40.872 40.872 38.525 2.347 RESID 122 (N): H 8.279 8.279 8.826 -0.547 RESID 123 (L): N 114.313 114.313 111.940 2.373 RESID 123 (L): HA 3.848 3.848 3.851 -0.003 RESID 123 (L): C 172.092 172.092 175.423 -3.331 RESID 123 (L): CA 51.498 51.498 56.960 -5.462 RESID 123 (L): CB 41.497 41.497 41.058 0.439 RESID 123 (L): H 8.416 8.416 7.946 0.470 RESID 124 (D): N 115.563 115.563 116.931 -1.368 RESID 124 (D): HA 3.976 3.976 3.890 0.086 RESID 124 (D): C 171.626 171.626 176.245 -4.619 RESID 124 (D): CA 50.040 50.040 55.125 -5.085 RESID 124 (D): CB 37.480 37.480 40.993 -3.513 RESID 124 (D): H 6.768 6.768 7.805 -1.037 RESID 125 (N): N 106.813 106.813 119.707 -12.894 RESID 125 (N): HA 4.503 4.503 4.623 -0.120 RESID 125 (N): C 170.395 170.395 176.037 -5.642 RESID 125 (N): CA 52.123 52.123 55.456 -3.333 RESID 125 (N): CB 35.247 35.247 38.788 -3.541 RESID 125 (N): H 8.638 8.638 8.778 -0.140 RESID 126 (N): N 113.376 113.376 118.381 -5.005 RESID 126 (N): HA 5.091 5.091 4.474 0.617 RESID 126 (N): C 174.859 174.859 175.620 -0.761 RESID 126 (N): CA 50.248 50.248 55.054 -4.806 RESID 126 (N): CB 39.622 39.622 38.601 1.021 RESID 126 (N): H 7.781 7.781 8.522 -0.741 RESID 127 (S): N 121.403 121.403 114.493 6.910 RESID 127 (S): HA 3.972 3.972 4.467 -0.495 RESID 127 (S): C 171.620 171.620 173.292 -1.672 RESID 127 (S): CA 57.630 57.630 56.937 0.693 RESID 127 (S): CB 58.515 58.515 65.126 -6.611 RESID 127 (S): H 9.296 9.296 8.065 1.231 RESID 128 (H): N 123.065 123.065 118.838 4.227 RESID 128 (H): HA 4.528 4.528 5.048 -0.520 RESID 128 (H): C 173.986 173.986 175.054 -1.068 RESID 128 (H): CA 52.123 52.123 54.209 -2.086 RESID 128 (H): CB 29.622 29.622 31.335 -1.713 RESID 128 (H): H 9.011 9.011 7.962 1.049 RESID 129 (K): N 122.465 122.465 120.740 1.725 RESID 129 (K): HA 4.717 4.717 4.662 0.055 RESID 129 (K): C 171.766 171.766 174.626 -2.860 RESID 129 (K): CA 52.172 52.172 55.455 -3.283 RESID 129 (K): CB 31.037 31.037 34.964 -3.927 RESID 129 (K): H 8.282 8.282 8.721 -0.439 RESID 130 (K): N 134.203 134.203 125.155 9.048 RESID 130 (K): HA 5.071 5.071 4.834 0.237 RESID 130 (K): C 172.047 172.047 174.882 -2.835 RESID 130 (K): CA 51.820 51.820 54.593 -2.773 RESID 130 (K): CB 31.150 31.150 34.749 -3.599 RESID 130 (K): H 9.318 9.318 8.343 0.975 RESID 131 (N): N 124.625 124.625 120.902 3.723 RESID 131 (N): HA 5.062 5.062 5.022 0.040 RESID 131 (N): C 169.738 169.738 174.814 -5.076 RESID 131 (N): CA 49.623 49.623 51.872 -2.249 RESID 131 (N): CB 40.247 40.247 41.462 -1.215 RESID 131 (N): H 9.109 9.109 8.492 0.617 RESID 132 (I): N 120.250 120.250 121.870 -1.620 RESID 132 (I): HA 4.181 4.181 3.950 0.231 RESID 132 (I): C 173.527 173.527 176.319 -2.792 RESID 132 (I): CA 55.873 55.873 61.398 -5.525 RESID 132 (I): CB 36.497 36.497 39.302 -2.805 RESID 132 (I): H 8.528 8.528 8.542 -0.014 RESID 133 (F): N 126.500 126.500 120.818 5.682 RESID 133 (F): HA 4.747 4.747 4.565 0.182 RESID 133 (F): C 173.046 173.046 175.037 -1.991 RESID 133 (F): CA 52.748 52.748 56.340 -3.592 RESID 133 (F): CB 34.622 34.622 36.113 -1.491 RESID 133 (F): H 7.928 7.928 7.841 0.087 RESID 134 (E): N 125.250 125.250 121.857 3.393 RESID 134 (E): HA 4.067 4.067 4.085 -0.018 RESID 134 (E): C 174.143 174.143 176.738 -2.595 RESID 134 (E): CA 56.498 56.498 58.056 -1.558 RESID 134 (E): CB 27.121 27.121 29.956 -2.835 RESID 134 (E): H 8.537 8.537 8.319 0.218 RESID 135 (K): N 116.343 116.343 116.865 -0.522 RESID 135 (K): HA 4.872 4.872 4.582 0.290 RESID 135 (K): CA 50.045 50.045 54.450 -4.405 RESID 135 (K): CB 30.255 30.255 33.232 -2.977 RESID 135 (K): H 7.819 7.819 8.146 -0.327 RESID 136 (P): HA 4.279 4.279 4.991 -0.712 RESID 136 (P): C 172.119 172.119 176.108 -3.989 RESID 136 (P): CA 61.117 61.117 63.159 -2.042 RESID 136 (P): CB 30.550 30.550 32.397 -1.847 RESID 137 (F): N 115.563 115.563 116.823 -1.260 RESID 137 (F): HA 5.053 5.053 4.831 0.222 RESID 137 (F): C 170.026 170.026 173.364 -3.338 RESID 137 (F): CA 50.248 50.248 56.226 -5.978 RESID 137 (F): CB 38.372 38.372 40.536 -2.164 RESID 137 (F): H 6.978 6.978 8.217 -1.239 RESID 138 (M): N 118.375 118.375 120.563 -2.188 RESID 138 (M): HA 5.435 5.435 4.571 0.864 RESID 138 (M): C 173.738 173.738 175.491 -1.753 RESID 138 (M): CA 49.623 49.623 56.460 -6.837 RESID 138 (M): CB 29.160 29.160 33.192 -4.032 RESID 138 (M): H 8.373 8.373 8.729 -0.356 RESID 139 (A): N 124.000 124.000 124.867 -0.867 RESID 139 (A): HA 4.902 4.902 4.545 0.357 RESID 139 (A): C 172.524 172.524 174.930 -2.406 RESID 139 (A): CA 49.623 49.623 51.118 -1.495 RESID 139 (A): CB 21.496 21.496 22.321 -0.825 RESID 139 (A): H 9.138 9.138 8.504 0.634 RESID 140 (R): N 118.375 118.375 121.179 -2.804 RESID 140 (R): HA 4.793 4.793 4.873 -0.080 RESID 140 (R): C 169.878 169.878 175.154 -5.276 RESID 140 (R): CA 53.935 53.935 56.159 -2.224 RESID 140 (R): CB 29.432 29.432 34.831 -5.399 RESID 140 (R): H 7.584 7.584 8.609 -1.025 RESID 141 (Y): N 114.631 114.631 117.468 -2.837 RESID 141 (Y): HA 5.770 5.770 5.351 0.419 RESID 141 (Y): C 173.531 173.531 172.851 0.680 RESID 141 (Y): CA 52.569 52.569 57.031 -4.462 RESID 141 (Y): CB 40.260 40.260 41.462 -1.202 RESID 141 (Y): H 8.703 8.703 8.380 0.323 RESID 142 (V): N 120.250 120.250 118.718 1.532 RESID 142 (V): HA 5.143 5.143 4.167 0.976 RESID 142 (V): C 171.686 171.686 173.287 -1.601 RESID 142 (V): CA 58.373 58.373 59.271 -0.898 RESID 142 (V): CB 33.997 33.997 35.188 -1.191 RESID 142 (V): H 9.028 9.028 8.885 0.143 RESID 143 (R): N 125.250 125.250 122.443 2.807 RESID 143 (R): HA 5.674 5.674 4.490 1.184 RESID 143 (R): C 172.376 172.376 173.783 -1.407 RESID 143 (R): CA 51.498 51.498 54.303 -2.805 RESID 143 (R): CB 33.060 33.060 33.752 -0.692 RESID 143 (R): H 9.607 9.607 8.633 0.974 RESID 144 (V): N 121.188 121.188 124.679 -3.491 RESID 144 (V): HA 4.321 4.321 5.075 -0.754 RESID 144 (V): C 171.779 171.779 174.224 -2.445 RESID 144 (V): CA 59.623 59.623 60.047 -0.424 RESID 144 (V): CB 30.247 30.247 34.712 -4.465 RESID 144 (V): H 8.708 8.708 8.527 0.181 RESID 145 (L): N 127.200 127.200 127.486 -0.286 RESID 145 (L): HA 4.226 4.226 5.192 -0.966 RESID 145 (L): CA 48.621 48.621 51.630 -3.010 RESID 145 (L): CB 38.177 38.177 45.861 -7.684 RESID 145 (L): H 8.806 8.806 8.726 0.080 RESID 146 (P): HA 4.465 4.465 4.873 -0.408 RESID 146 (P): C 172.968 172.968 175.901 -2.933 RESID 146 (P): CA 61.286 61.286 63.200 -1.914 RESID 146 (P): CB 30.337 30.337 32.715 -2.378 RESID 147 (V): N 124.000 124.000 121.722 2.278 RESID 147 (V): HA 4.267 4.267 4.536 -0.269 RESID 147 (V): C 172.048 172.048 176.354 -4.306 RESID 147 (V): CA 60.873 60.873 62.694 -1.821 RESID 147 (V): CB 30.872 30.872 33.887 -3.015 RESID 147 (V): H 9.072 9.072 8.928 0.144 RESID 148 (S): N 111.753 111.753 118.051 -6.298 RESID 148 (S): HA 3.739 3.739 4.920 -1.181 RESID 148 (S): C 171.417 171.417 172.967 -1.550 RESID 148 (S): CA 54.550 54.550 57.601 -3.051 RESID 148 (S): CB 63.030 63.030 64.195 -1.165 RESID 148 (S): H 7.938 7.938 8.179 -0.241 RESID 149 (W): N 118.688 118.688 125.056 -6.368 RESID 149 (W): HA 5.193 5.193 5.111 0.082 RESID 149 (W): C 169.612 169.612 174.258 -4.646 RESID 149 (W): CA 53.373 53.373 55.789 -2.416 RESID 149 (W): CB 27.747 27.747 31.148 -3.401 RESID 149 (W): H 7.892 7.892 8.366 -0.474 RESID 150 (H): N 120.563 120.563 121.116 -0.553 RESID 150 (H): HA 4.419 4.419 4.606 -0.187 RESID 150 (H): C 172.754 172.754 175.298 -2.544 RESID 150 (H): CA 52.380 52.380 55.609 -3.229 RESID 150 (H): CB 27.232 27.232 32.078 -4.846 RESID 150 (H): H 8.910 8.910 8.620 0.290 RESID 151 (N): N 120.234 120.234 122.134 -1.900 RESID 151 (N): HA 3.817 3.817 4.151 -0.334 RESID 151 (N): C 172.802 172.802 174.614 -1.812 RESID 151 (N): CA 55.790 55.790 55.834 -0.044 RESID 151 (N): CB 33.860 33.860 38.378 -4.518 RESID 151 (N): H 8.834 8.834 8.829 0.005 RESID 152 (R): N 120.345 120.345 117.940 2.405 RESID 152 (R): HA 4.284 4.284 4.609 -0.325 RESID 152 (R): C 170.460 170.460 174.367 -3.907 RESID 152 (R): CA 52.088 52.088 56.049 -3.961 RESID 152 (R): CB 32.910 32.910 32.420 0.490 RESID 152 (R): H 8.857 8.857 8.225 0.632 RESID 153 (I): N 117.125 117.125 126.995 -9.870 RESID 153 (I): HA 3.092 3.092 3.861 -0.769 RESID 153 (I): C 169.144 169.144 174.551 -5.407 RESID 153 (I): CA 58.998 58.998 62.679 -3.681 RESID 153 (I): CB 34.622 34.622 36.968 -2.346 RESID 153 (I): H 6.456 6.456 8.519 -2.063 RESID 154 (T): N 126.813 126.813 122.734 4.079 RESID 154 (T): HA 5.250 5.250 4.955 0.295 RESID 154 (T): C 170.209 170.209 173.666 -3.457 RESID 154 (T): CA 57.748 57.748 61.147 -3.399 RESID 154 (T): CB 69.624 69.624 68.966 0.658 RESID 154 (T): H 5.970 5.970 7.969 -1.999 RESID 155 (L): N 123.766 123.766 121.502 2.264 RESID 155 (L): HA 3.699 3.699 5.360 -1.661 RESID 155 (L): C 172.607 172.607 173.707 -1.100 RESID 155 (L): CA 51.640 51.640 53.854 -2.214 RESID 155 (L): CB 47.818 47.818 45.618 2.200 RESID 155 (L): H 9.256 9.256 8.901 0.355 RESID 156 (R): N 120.868 120.868 119.285 1.583 RESID 156 (R): HA 3.825 3.825 4.813 -0.988 RESID 156 (R): C 172.255 172.255 174.081 -1.826 RESID 156 (R): CA 54.072 54.072 54.992 -0.920 RESID 156 (R): CB 33.362 33.362 33.548 -0.186 RESID 156 (R): H 8.576 8.576 8.631 -0.055 RESID 157 (L): N 120.471 120.471 124.032 -3.561 RESID 157 (L): HA 5.327 5.327 4.902 0.425 RESID 157 (L): C 172.753 172.753 176.245 -3.492 RESID 157 (L): CA 52.052 52.052 54.131 -2.079 RESID 157 (L): CB 45.176 45.176 41.196 3.980 RESID 157 (L): H 7.711 7.711 8.866 -1.155 RESID 158 (E): N 120.250 120.250 123.812 -3.562 RESID 158 (E): HA 4.408 4.408 4.402 0.006 RESID 158 (E): C 171.389 171.389 174.940 -3.551 RESID 158 (E): CA 52.440 52.440 55.682 -3.242 RESID 158 (E): CB 33.990 33.990 31.763 2.227 RESID 158 (E): H 8.877 8.877 8.434 0.443 RESID 159 (L): N 126.250 126.250 122.977 3.273 RESID 159 (L): HA 5.047 5.047 4.616 0.431 RESID 159 (L): C 171.438 171.438 175.227 -3.789 RESID 159 (L): CA 50.437 50.437 53.926 -3.489 RESID 159 (L): CB 44.175 44.175 44.948 -0.773 RESID 159 (L): H 9.110 9.110 8.477 0.633 RESID 160 (L): N 119.938 119.938 120.853 -0.915 RESID 160 (L): HA 5.106 5.106 5.543 -0.437 RESID 160 (L): C 173.932 173.932 176.492 -2.560 RESID 160 (L): CA 48.998 48.998 52.665 -3.667 RESID 160 (L): CB 41.497 41.497 44.743 -3.246 RESID 160 (L): H 8.016 8.016 8.877 -0.861 RESID 161 (G): N 108.063 108.063 107.776 0.287 RESID 161 (G): C 169.525 169.525 172.994 -3.469 RESID 161 (G): CA 44.622 44.622 44.744 -0.122 RESID 161 (G): H 8.995 8.995 8.464 0.531 RESID 162 (C): N 116.188 116.188 120.938 -4.750 RESID 162 (C): HA 5.056 5.056 4.611 0.445 RESID 162 (C): C 171.731 171.731 175.374 -3.643 RESID 162 (C): CA 52.123 52.123 58.118 -5.995 RESID 162 (C): CB 39.080 39.080 27.460 11.620 RESID 162 (C): H 8.206 8.206 8.260 -0.054 RESID 163 (L): N 124.938 124.938 120.137 4.801 RESID 163 (L): HA 4.230 4.230 3.968 0.262 RESID 163 (L): C 173.587 173.587 175.079 -1.492 RESID 163 (L): CA 52.123 52.123 56.073 -3.950 RESID 163 (L): CB 40.247 40.247 40.306 -0.059 RESID 163 (L): H 8.511 8.511 8.203 0.308 N HA C CA CB H RESID 4 (G): 0.929 ----- -2.719 -2.358 ----- -0.135 RESID 5 (H): -2.635 -0.133 -2.411 -2.789 -2.211 0.553 RESID 6 (G): 0.040 ----- -1.981 -2.266 ----- -0.199 RESID 7 (C): 0.219 -0.004 -3.106 -4.689 14.251 0.267 RESID 8 (S): 2.871 -0.095 -2.726 -5.252 -2.591 0.511 RESID 9 (E): 0.738 -0.504 ----- -2.403 -3.705 -0.115 RESID 10 (P): ----- -0.139 -1.158 -2.701 -2.564 ----- RESID 11 (L): 7.071 -0.548 -3.477 -2.477 -3.037 0.662 RESID 12 (G): -3.402 ----- -1.353 -1.702 ----- -1.033 RESID 13 (L): 5.735 -0.344 1.153 -0.510 -4.885 1.883 RESID 14 (K): 1.732 -0.598 -1.508 -0.245 -4.144 1.292 RESID 15 (N): -3.270 -0.312 -3.474 -4.218 -5.186 0.383 RESID 16 (N): -9.133 -0.357 -3.223 -5.992 -3.999 -0.956 RESID 17 (T): 6.232 -0.076 0.945 -0.012 -1.079 0.351 RESID 18 (I): 4.018 0.241 ----- -4.228 -1.373 -0.387 RESID 19 (P): ----- 0.087 -2.151 -2.751 -2.122 ----- RESID 20 (D): 3.714 0.282 -0.233 1.784 -0.359 0.126 RESID 21 (S): -3.836 -0.558 -1.841 -0.694 -5.715 0.307 RESID 22 (Q): 1.294 -0.178 -2.868 -2.964 -3.725 0.102 RESID 23 (M): 1.942 0.840 -3.614 -2.461 -3.436 0.180 RESID 24 (S): -0.014 -0.182 1.269 -2.988 -2.010 0.600 RESID 25 (A): -8.904 -0.644 -4.227 -1.046 0.151 0.024 RESID 26 (S): -0.582 1.471 -2.204 -3.751 -0.156 -1.303 RESID 27 (S): -1.813 -0.258 -3.057 -2.125 -4.574 -0.437 RESID 28 (S): -6.341 0.207 -5.082 -0.327 -2.008 0.268 RESID 29 (Y): 7.015 -0.206 -5.449 -2.953 -0.947 0.290 RESID 30 (K): 5.787 -0.021 ----- -5.150 -1.728 -0.887 RESID 36 (A): ----- -0.115 -2.552 -1.353 -2.512 ----- RESID 37 (F): -3.363 0.523 -5.109 -8.832 -3.163 -1.224 RESID 38 (G): -2.014 ----- -2.301 -2.460 ----- -1.008 RESID 39 (W): 0.870 0.167 ----- -3.596 1.076 -0.318 RESID 41 (P): ----- -0.675 -1.257 -0.719 -4.281 ----- RESID 42 (H): -3.741 1.254 -3.902 -2.642 -1.686 -1.381 RESID 43 (L): -0.777 0.136 -2.063 -5.278 -2.319 -1.130 RESID 44 (G): 4.989 ----- -2.284 1.496 ----- -0.160 RESID 45 (R): 3.710 0.741 -3.158 -4.495 0.673 0.828 RESID 46 (L): 3.237 -0.752 -5.271 -2.407 -0.869 -0.737 RESID 47 (D): 0.409 -0.112 -2.535 -1.634 -3.681 1.615 RESID 48 (N): 2.825 0.118 -1.771 -2.179 -3.767 0.224 RESID 49 (Q): 2.032 0.190 -4.158 -4.679 0.346 -0.149 RESID 50 (G): -3.072 ----- -5.065 -5.273 ----- -0.403 RESID 51 (K): 2.629 -0.543 -2.924 -0.649 -2.277 -0.004 RESID 52 (I): -4.097 -1.082 -2.074 -3.706 -4.122 -0.944 RESID 53 (N): 10.614 -0.189 -6.047 -4.158 -1.839 -1.299 RESID 54 (A): -3.405 0.169 -4.132 -3.676 -0.628 -0.570 RESID 55 (W): -8.719 0.020 -0.518 -4.269 -4.207 -0.859 RESID 56 (T): 2.170 -0.214 -3.335 -3.434 -2.070 -0.356 RESID 57 (A): 4.878 -0.940 -1.538 -1.398 -4.409 -1.388 RESID 58 (Q): 1.192 0.300 -4.893 -1.682 -3.347 0.225 RESID 59 (S): -4.775 -0.249 -2.160 -5.335 -0.272 -1.635 RESID 60 (N): 3.350 -0.050 -2.465 -5.992 -3.776 -0.125 RESID 61 (S): 3.689 0.030 -3.985 -2.288 -2.542 -1.064 RESID 62 (A): 0.866 -0.081 -1.975 -2.315 -3.338 0.302 RESID 63 (K): 1.510 -0.058 -1.615 -2.433 -2.408 0.165 RESID 64 (E): -0.297 0.563 ----- -3.622 -3.322 -0.069 RESID 65 (W): -5.036 0.025 -3.611 -1.677 -3.172 1.274 RESID 66 (L): -5.334 -0.455 -3.085 -2.355 -2.596 -1.276 RESID 67 (Q): 0.870 0.541 -2.772 -2.105 -1.603 0.462 RESID 68 (V): 0.660 -0.177 -3.258 -2.146 0.084 0.454 RESID 69 (D): -1.163 -0.493 -2.824 -4.382 -3.875 -0.045 RESID 70 (L): 2.786 -0.830 -1.578 -0.690 -3.697 0.928 RESID 71 (G): 2.513 ----- -6.175 -4.090 ----- 0.871 RESID 72 (T): -1.533 -0.101 -5.971 -5.254 -3.149 -0.522 RESID 73 (Q): 0.744 -0.297 -1.460 -2.985 -1.373 -0.330 RESID 74 (R): 2.782 -0.066 -4.173 -3.505 -2.273 0.458 RESID 75 (Q): -3.135 0.211 -4.322 -2.703 -2.683 -0.098 RESID 76 (V): 8.065 -0.270 -2.401 -0.199 -3.607 0.106 RESID 77 (T): -3.098 -0.293 -0.902 -3.176 -1.733 0.242 RESID 78 (G): 2.019 ----- -3.286 -2.401 ----- 0.021 RESID 79 (I): 2.031 -0.215 -5.054 -2.397 -3.208 -0.179 RESID 80 (I): 3.034 0.015 -0.832 -2.801 -4.434 -0.271 RESID 81 (T): -10.894 0.138 -1.300 -2.471 -0.630 -0.754 RESID 82 (Q): -2.213 -0.031 -0.732 -2.848 -0.855 0.395 RESID 83 (G): 3.115 ----- -2.659 -1.707 ----- 0.832 RESID 84 (A): -1.860 -0.209 -4.124 -0.476 -3.904 0.992 RESID 85 (R): -2.247 0.559 -3.195 -3.077 -0.835 -0.036 RESID 86 (D): 2.924 0.332 -2.666 -2.873 -1.686 -0.216 RESID 87 (F): 8.268 -0.295 -3.583 -0.807 -3.845 1.230 RESID 88 (G): -5.967 ----- -5.819 -2.936 ----- -0.510 RESID 89 (H): -2.017 0.036 -2.874 -1.583 -2.339 0.133 RESID 90 (I): -2.140 0.093 -2.730 -2.975 -2.599 1.257 RESID 91 (Q): 1.330 0.528 -3.900 -3.029 -3.241 0.213 RESID 92 (Y): -0.384 0.205 -2.634 -3.587 -3.623 -0.851 RESID 93 (V): 1.486 -0.137 -3.417 -0.488 -3.451 1.582 RESID 94 (A): 5.073 -0.006 -1.938 -2.411 -3.423 -0.177 RESID 95 (S): -3.711 0.107 -2.273 -2.072 -1.891 0.047 RESID 96 (Y): -3.887 0.259 -4.152 -1.196 -3.227 -0.438 RESID 97 (K): -3.955 0.597 -1.937 -3.005 0.140 0.651 RESID 98 (V): -4.761 0.466 -3.166 -1.337 -0.089 1.493 RESID 99 (A): -3.980 0.299 -2.606 -3.666 -1.412 0.004 RESID 100 (H): -2.183 1.159 -3.262 -3.205 -3.053 0.219 RESID 101 (S): -3.349 -0.763 -2.173 -1.649 -3.697 0.156 RESID 102 (D): -2.650 0.333 -3.087 -2.577 -2.087 0.069 RESID 103 (D): 0.617 0.058 -3.152 -3.528 -2.688 -0.311 RESID 104 (G): 4.237 ----- -5.918 -3.999 ----- 0.129 RESID 105 (V): 0.684 -0.368 -2.504 -2.689 -0.497 -0.033 RESID 106 (Q): 0.489 0.231 -2.162 -3.115 -1.617 0.749 RESID 107 (W): 1.331 -0.643 -3.804 0.800 0.412 0.710 RESID 108 (T): -0.062 -0.303 -3.838 -3.697 -0.569 -0.221 RESID 109 (V): 5.674 -0.207 -2.299 -1.891 -3.967 0.631 RESID 110 (Y): 8.240 -0.364 -3.046 1.627 -0.786 0.699 RESID 111 (E): 7.051 0.423 -4.311 -5.355 0.276 -0.598 RESID 112 (E): -5.636 -0.073 -3.304 -4.942 1.474 -0.912 RESID 113 (Q): 3.676 -0.582 -2.499 -2.604 -6.172 1.597 RESID 114 (G): -1.627 ----- -2.592 -2.980 ----- 0.340 RESID 115 (S): -2.596 0.021 -3.643 -4.459 -1.072 -0.265 RESID 116 (S): 3.297 -0.469 -2.216 -1.494 -3.234 0.555 RESID 117 (K): 4.893 -0.296 -5.348 -3.930 -1.853 0.545 RESID 118 (V): 9.468 0.024 -2.199 -4.818 -4.745 0.548 RESID 119 (F): 6.117 -0.725 -1.168 -0.858 -3.943 0.926 RESID 120 (Q): -3.453 -0.777 -2.846 -0.200 -5.149 0.435 RESID 121 (G): 1.960 ----- -5.027 -4.336 ----- -0.075 RESID 122 (N): -3.490 -0.472 -8.391 -1.825 2.347 -0.547 RESID 123 (L): 2.373 -0.003 -3.331 -5.462 0.439 0.470 RESID 124 (D): -1.368 0.086 -4.619 -5.085 -3.513 -1.037 RESID 125 (N): -12.894 -0.120 -5.642 -3.333 -3.541 -0.140 RESID 126 (N): -5.005 0.617 -0.761 -4.806 1.021 -0.741 RESID 127 (S): 6.910 -0.495 -1.672 0.693 -6.611 1.231 RESID 128 (H): 4.227 -0.520 -1.068 -2.086 -1.713 1.049 RESID 129 (K): 1.725 0.055 -2.860 -3.283 -3.927 -0.439 RESID 130 (K): 9.048 0.237 -2.835 -2.773 -3.599 0.975 RESID 131 (N): 3.723 0.040 -5.076 -2.249 -1.215 0.617 RESID 132 (I): -1.620 0.231 -2.792 -5.525 -2.805 -0.014 RESID 133 (F): 5.682 0.182 -1.991 -3.592 -1.491 0.087 RESID 134 (E): 3.393 -0.018 -2.595 -1.558 -2.835 0.218 RESID 135 (K): -0.522 0.290 ----- -4.405 -2.977 -0.327 RESID 136 (P): ----- -0.712 -3.989 -2.042 -1.847 ----- RESID 137 (F): -1.260 0.222 -3.338 -5.978 -2.164 -1.239 RESID 138 (M): -2.188 0.864 -1.753 -6.837 -4.032 -0.356 RESID 139 (A): -0.867 0.357 -2.406 -1.495 -0.825 0.634 RESID 140 (R): -2.804 -0.080 -5.276 -2.224 -5.399 -1.025 RESID 141 (Y): -2.837 0.419 0.680 -4.462 -1.202 0.323 RESID 142 (V): 1.532 0.976 -1.601 -0.898 -1.191 0.143 RESID 143 (R): 2.807 1.184 -1.407 -2.805 -0.692 0.974 RESID 144 (V): -3.491 -0.754 -2.445 -0.424 -4.465 0.181 RESID 145 (L): -0.286 -0.966 ----- -3.010 -7.684 0.080 RESID 146 (P): ----- -0.408 -2.933 -1.914 -2.378 ----- RESID 147 (V): 2.278 -0.269 -4.306 -1.821 -3.015 0.144 RESID 148 (S): -6.298 -1.181 -1.550 -3.051 -1.165 -0.241 RESID 149 (W): -6.368 0.082 -4.646 -2.416 -3.401 -0.474 RESID 150 (H): -0.553 -0.187 -2.544 -3.229 -4.846 0.290 RESID 151 (N): -1.900 -0.334 -1.812 -0.044 -4.518 0.005 RESID 152 (R): 2.405 -0.325 -3.907 -3.961 0.490 0.632 RESID 153 (I): -9.870 -0.769 -5.407 -3.681 -2.346 -2.063 RESID 154 (T): 4.079 0.295 -3.457 -3.399 0.658 -1.999 RESID 155 (L): 2.264 -1.661 -1.100 -2.214 2.200 0.355 RESID 156 (R): 1.583 -0.988 -1.826 -0.920 -0.186 -0.055 RESID 157 (L): -3.561 0.425 -3.492 -2.079 3.980 -1.155 RESID 158 (E): -3.562 0.006 -3.551 -3.242 2.227 0.443 RESID 159 (L): 3.273 0.431 -3.789 -3.489 -0.773 0.633 RESID 160 (L): -0.915 -0.437 -2.560 -3.667 -3.246 -0.861 RESID 161 (G): 0.287 ----- -3.469 -0.122 ----- 0.531 RESID 162 (C): -4.750 0.445 -3.643 -5.995 11.620 -0.054 RESID 163 (L): 4.801 0.262 -1.492 -3.950 -0.059 0.308 DATA CS_STAT_INFO N RMS: 4.240 ppm Count: 148 Average Difference: -0.180 +/- 4.251 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 169 Average Difference: 0.089 +/- 0.522 ppm DATA CS_STAT_INFO C RMS: 3.301 ppm Count: 148 Average Difference: 2.940 +/- 1.506 ppm DATA CS_STAT_INFO CA RMS: 3.240 ppm Count: 155 Average Difference: 2.763 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 3.327 ppm Count: 141 Average Difference: 2.062 +/- 2.620 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 148 Average Difference: -0.015 +/- 0.741 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.638 -0.298 RESID 3 (S): C 172.158 172.158 173.050 -0.892 RESID 3 (S): CA 55.596 55.596 57.670 -2.074 RESID 3 (S): CB 61.140 61.140 65.067 -3.927 RESID 4 (G): N 110.700 110.700 109.488 1.212 RESID 4 (G): C 171.344 171.344 173.033 -1.689 RESID 4 (G): CA 42.540 42.540 45.041 -2.501 RESID 4 (G): H 8.419 8.419 8.455 -0.036 RESID 5 (H): N 118.750 118.750 121.198 -2.448 RESID 5 (H): HA 4.496 4.496 4.566 -0.070 RESID 5 (H): C 173.122 173.122 175.771 -2.649 RESID 5 (H): CA 53.449 53.449 56.307 -2.858 RESID 5 (H): CB 27.900 27.900 30.529 -2.629 RESID 5 (H): H 8.310 8.310 8.305 0.005 RESID 6 (G): N 110.625 110.625 108.263 2.362 RESID 6 (G): C 171.322 171.322 173.021 -1.699 RESID 6 (G): CA 42.572 42.572 44.781 -2.209 RESID 6 (G): H 8.414 8.414 8.443 -0.029 RESID 7 (C): N 118.533 118.533 120.741 -2.208 RESID 7 (C): HA 4.569 4.569 4.670 -0.101 RESID 7 (C): C 171.313 171.313 174.733 -3.420 RESID 7 (C): CA 53.315 53.315 57.678 -4.363 RESID 7 (C): CB 42.748 42.748 30.439 12.309 RESID 7 (C): H 8.322 8.322 8.318 0.004 RESID 8 (S): N 118.750 118.750 115.569 3.181 RESID 8 (S): HA 4.120 4.120 4.128 -0.008 RESID 8 (S): C 170.189 170.189 173.284 -3.095 RESID 8 (S): CA 54.031 54.031 58.993 -4.962 RESID 8 (S): CB 60.184 60.184 62.163 -1.979 RESID 8 (S): H 8.726 8.726 8.617 0.109 RESID 9 (E): N 122.438 122.438 120.273 2.165 RESID 9 (E): HA 4.389 4.389 4.934 -0.545 RESID 9 (E): CA 50.860 50.860 53.340 -2.480 RESID 9 (E): CB 27.660 27.660 31.186 -3.526 RESID 9 (E): H 8.372 8.372 8.368 0.004 RESID 10 (P): HA 4.560 4.560 4.451 0.109 RESID 10 (P): C 175.797 175.797 176.842 -1.045 RESID 10 (P): CA 59.984 59.984 63.013 -3.029 RESID 10 (P): CB 30.041 30.041 32.569 -2.528 RESID 11 (L): N 121.877 121.877 112.969 8.908 RESID 11 (L): HA 4.169 4.169 4.747 -0.578 RESID 11 (L): C 173.756 173.756 176.810 -3.054 RESID 11 (L): CA 52.713 52.713 55.374 -2.661 RESID 11 (L): CB 39.091 39.091 42.378 -3.287 RESID 11 (L): H 8.798 8.798 8.310 0.488 RESID 12 (G): N 102.751 102.751 106.202 -3.451 RESID 12 (G): C 172.634 172.634 173.813 -1.179 RESID 12 (G): CA 43.997 43.997 45.935 -1.938 RESID 12 (G): H 7.048 7.048 8.148 -1.100 RESID 13 (L): N 124.313 124.313 118.311 6.002 RESID 13 (L): HA 4.287 4.287 4.695 -0.408 RESID 13 (L): C 177.327 177.327 175.484 1.843 RESID 13 (L): CA 54.623 54.623 54.984 -0.361 RESID 13 (L): CB 37.747 37.747 42.703 -4.957 RESID 13 (L): H 9.924 9.924 8.033 1.891 RESID 14 (K): N 122.116 122.116 119.861 2.255 RESID 14 (K): HA 3.884 3.884 4.587 -0.703 RESID 14 (K): C 175.020 175.020 176.774 -1.754 RESID 14 (K): CA 57.131 57.131 57.076 0.055 RESID 14 (K): CB 30.178 30.178 33.551 -3.373 RESID 14 (K): H 9.345 9.345 8.055 1.290 RESID 15 (N): N 112.751 112.751 117.202 -4.451 RESID 15 (N): HA 4.491 4.491 4.970 -0.479 RESID 15 (N): C 172.704 172.704 176.716 -4.012 RESID 15 (N): CA 48.998 48.998 54.010 -5.012 RESID 15 (N): CB 34.622 34.622 39.367 -4.745 RESID 15 (N): H 8.443 8.443 8.257 0.186 RESID 16 (N): N 109.313 109.313 118.256 -8.943 RESID 16 (N): HA 4.188 4.188 4.518 -0.330 RESID 16 (N): C 171.562 171.562 175.268 -3.706 RESID 16 (N): CA 49.103 49.103 55.061 -5.958 RESID 16 (N): CB 34.622 34.622 38.687 -4.064 RESID 16 (N): H 7.294 7.294 8.353 -1.059 RESID 17 (T): N 112.438 112.438 106.995 5.443 RESID 17 (T): HA 4.084 4.084 4.072 0.012 RESID 17 (T): C 174.861 174.861 174.085 0.776 RESID 17 (T): CA 62.123 62.123 62.310 -0.187 RESID 17 (T): CB 66.498 66.498 67.193 -0.695 RESID 17 (T): H 8.265 8.265 7.951 0.314 RESID 18 (I): N 124.313 124.313 120.898 3.415 RESID 18 (I): HA 4.187 4.187 3.976 0.211 RESID 18 (I): CA 54.910 54.910 60.857 -5.947 RESID 18 (I): CB 34.970 34.970 37.462 -2.492 RESID 18 (I): H 7.719 7.719 8.034 -0.315 RESID 19 (P): HA 4.488 4.488 4.599 -0.111 RESID 19 (P): C 174.187 174.187 176.266 -2.079 RESID 19 (P): CA 59.682 59.682 62.426 -2.744 RESID 19 (P): CB 30.300 30.300 32.247 -1.947 RESID 20 (D): N 120.875 120.875 116.147 4.728 RESID 20 (D): HA 4.014 4.014 4.725 -0.711 RESID 20 (D): C 175.085 175.085 175.820 -0.735 RESID 20 (D): CA 55.248 55.248 54.102 1.146 RESID 20 (D): CB 37.747 37.747 39.058 -1.311 RESID 20 (D): H 8.634 8.634 8.436 0.198 RESID 21 (S): N 110.286 110.286 114.208 -3.922 RESID 21 (S): HA 4.066 4.066 4.628 -0.562 RESID 21 (S): C 173.079 173.079 174.739 -1.660 RESID 21 (S): CA 57.230 57.230 57.549 -0.319 RESID 21 (S): CB 59.603 59.603 64.691 -5.088 RESID 21 (S): H 8.031 8.031 7.719 0.312 RESID 22 (Q): N 119.938 119.938 118.382 1.556 RESID 22 (Q): HA 4.364 4.364 4.488 -0.124 RESID 22 (Q): C 172.098 172.098 174.827 -2.729 RESID 22 (Q): CA 53.998 53.998 56.551 -2.554 RESID 22 (Q): CB 26.110 26.110 29.940 -3.830 RESID 22 (Q): H 7.678 7.678 7.465 0.213 RESID 23 (M): N 121.500 121.500 119.270 2.230 RESID 23 (M): HA 5.302 5.302 4.467 0.835 RESID 23 (M): C 170.918 170.918 174.703 -3.785 RESID 23 (M): CA 52.871 52.871 55.255 -2.384 RESID 23 (M): CB 31.500 31.500 35.023 -3.523 RESID 23 (M): H 7.883 7.883 7.561 0.322 RESID 24 (S): N 115.858 115.858 116.723 -0.865 RESID 24 (S): HA 4.623 4.623 4.655 -0.032 RESID 24 (S): C 173.500 173.500 172.288 1.212 RESID 24 (S): CA 54.611 54.611 57.401 -2.791 RESID 24 (S): CB 63.620 63.620 65.416 -1.796 RESID 24 (S): H 9.217 9.217 8.773 0.444 RESID 25 (A): N 118.063 118.063 126.639 -8.576 RESID 25 (A): HA 4.480 4.480 4.376 0.104 RESID 25 (A): C 173.750 173.750 177.437 -3.687 RESID 25 (A): CA 48.998 48.998 49.649 -0.651 RESID 25 (A): CB 22.121 22.121 21.017 1.104 RESID 25 (A): H 8.414 8.414 7.900 0.514 RESID 26 (S): N 115.209 115.209 115.022 0.187 RESID 26 (S): HA 5.650 5.650 4.043 1.607 RESID 26 (S): C 172.409 172.409 175.078 -2.669 RESID 26 (S): CA 57.180 57.180 60.566 -3.386 RESID 26 (S): CB 63.080 63.080 63.849 -0.769 RESID 26 (S): H 7.323 7.323 8.218 -0.895 RESID 27 (S): N 112.444 112.444 112.527 -0.083 RESID 27 (S): HA 4.492 4.492 4.467 0.025 RESID 27 (S): C 169.771 169.771 172.180 -2.409 RESID 27 (S): CA 55.860 55.860 57.724 -1.863 RESID 27 (S): CB 61.049 61.049 65.642 -4.593 RESID 27 (S): H 7.521 7.521 7.763 -0.242 RESID 28 (S): N 111.275 111.275 115.002 -3.727 RESID 28 (S): HA 5.231 5.231 4.879 0.352 RESID 28 (S): C 169.778 169.778 174.237 -4.459 RESID 28 (S): CA 55.940 55.940 55.910 0.030 RESID 28 (S): CB 63.580 63.580 65.394 -1.814 RESID 28 (S): H 8.603 8.603 8.018 0.585 RESID 29 (Y): N 126.113 126.113 123.772 2.341 RESID 29 (Y): HA 4.126 4.126 4.312 -0.186 RESID 29 (Y): C 170.819 170.819 177.153 -6.334 RESID 29 (Y): CA 55.030 55.030 59.253 -4.223 RESID 29 (Y): CB 37.430 37.430 38.569 -1.139 RESID 29 (Y): H 8.348 8.348 8.053 0.295 RESID 30 (K): N 126.567 126.567 128.696 -2.129 RESID 30 (K): HA 4.297 4.297 3.985 0.312 RESID 30 (K): CA 51.700 51.700 59.339 -7.639 RESID 30 (K): CB 30.900 30.900 32.302 -1.402 RESID 30 (K): H 7.681 7.681 8.686 -1.005 RESID 36 (A): HA 4.179 4.179 4.426 -0.246 RESID 36 (A): C 175.027 175.027 177.206 -2.179 RESID 36 (A): CA 50.873 50.873 51.687 -0.814 RESID 36 (A): CB 15.871 15.871 19.477 -3.606 RESID 37 (F): N 117.750 117.750 120.010 -2.260 RESID 37 (F): HA 4.683 4.683 4.418 0.265 RESID 37 (F): C 171.796 171.796 176.274 -4.478 RESID 37 (F): CA 52.425 52.425 60.580 -8.155 RESID 37 (F): CB 36.420 36.420 39.479 -3.059 RESID 37 (F): H 7.773 7.773 8.708 -0.935 RESID 38 (G): N 103.376 103.376 105.548 -2.172 RESID 38 (G): C 170.875 170.875 172.895 -2.020 RESID 38 (G): CA 42.122 42.122 44.719 -2.597 RESID 38 (G): H 6.889 6.889 8.197 -1.308 RESID 39 (W): N 120.563 120.563 123.157 -2.594 RESID 39 (W): HA 4.493 4.493 4.985 -0.492 RESID 39 (W): CA 53.373 53.373 55.630 -2.257 RESID 39 (W): CB 27.747 27.747 29.535 -1.788 RESID 39 (W): H 8.014 8.014 8.131 -0.117 RESID 41 (P): HA 4.095 4.095 4.674 -0.579 RESID 41 (P): C 175.123 175.123 176.086 -0.963 RESID 41 (P): CA 62.474 62.474 62.883 -0.409 RESID 41 (P): CB 28.530 28.530 32.839 -4.309 RESID 42 (H): N 107.438 107.438 115.628 -8.190 RESID 42 (H): HA 5.363 5.363 4.248 1.115 RESID 42 (H): C 172.797 172.797 174.630 -1.833 RESID 42 (H): CA 54.623 54.623 55.943 -1.320 RESID 42 (H): CB 26.496 26.496 29.498 -3.002 RESID 42 (H): H 7.095 7.095 8.501 -1.406 RESID 43 (L): N 119.077 119.077 120.106 -1.029 RESID 43 (L): HA 4.124 4.124 4.521 -0.397 RESID 43 (L): C 177.068 177.068 178.518 -1.450 RESID 43 (L): CA 51.500 51.500 55.600 -4.100 RESID 43 (L): CB 38.010 38.010 41.541 -3.531 RESID 43 (L): H 7.362 7.362 8.374 -1.012 RESID 44 (G): N 109.626 109.626 107.446 2.180 RESID 44 (G): C 171.943 171.943 173.923 -1.980 RESID 44 (G): CA 46.497 46.497 46.024 0.473 RESID 44 (G): H 8.259 8.259 8.666 -0.407 RESID 45 (R): N 123.688 123.688 118.111 5.577 RESID 45 (R): HA 4.648 4.648 3.958 0.690 RESID 45 (R): C 172.685 172.685 175.184 -2.499 RESID 45 (R): CA 51.878 51.878 56.039 -4.161 RESID 45 (R): CB 31.146 31.146 30.327 0.819 RESID 45 (R): H 8.346 8.346 7.588 0.758 RESID 46 (L): N 125.010 125.010 123.829 1.181 RESID 46 (L): HA 3.546 3.546 4.222 -0.676 RESID 46 (L): C 172.320 172.320 177.319 -4.999 RESID 46 (L): CA 53.212 53.212 56.287 -3.075 RESID 46 (L): CB 41.790 41.790 42.350 -0.560 RESID 46 (L): H 7.469 7.469 8.134 -0.665 RESID 47 (D): N 119.625 119.625 122.798 -3.173 RESID 47 (D): HA 4.250 4.250 4.402 -0.152 RESID 47 (D): C 173.206 173.206 174.847 -1.641 RESID 47 (D): CA 53.373 53.373 54.221 -0.848 RESID 47 (D): CB 36.496 36.496 41.066 -4.570 RESID 47 (D): H 10.297 10.297 8.590 1.707 RESID 48 (N): N 119.313 119.313 119.310 0.003 RESID 48 (N): HA 4.606 4.606 4.530 0.076 RESID 48 (N): C 173.770 173.770 175.501 -1.731 RESID 48 (N): CA 52.123 52.123 53.379 -1.256 RESID 48 (N): CB 34.622 34.622 38.796 -4.174 RESID 48 (N): H 8.217 8.217 8.179 0.038 RESID 49 (Q): N 124.313 124.313 116.436 7.877 RESID 49 (Q): HA 4.638 4.638 4.453 0.185 RESID 49 (Q): C 172.453 172.453 176.006 -3.553 RESID 49 (Q): CA 51.498 51.498 56.062 -4.564 RESID 49 (Q): CB 28.997 28.997 29.807 -0.810 RESID 49 (Q): H 8.295 8.295 8.542 -0.247 RESID 50 (G): N 108.063 108.063 108.934 -0.871 RESID 50 (G): C 169.975 169.975 174.385 -4.410 RESID 50 (G): CA 40.872 40.872 46.241 -5.369 RESID 50 (G): H 8.043 8.043 8.330 -0.287 RESID 51 (K): N 119.219 119.219 116.401 2.818 RESID 51 (K): HA 3.785 3.785 4.391 -0.606 RESID 51 (K): C 174.102 174.102 177.050 -2.948 RESID 51 (K): CA 56.329 56.329 56.769 -0.440 RESID 51 (K): CB 29.670 29.670 31.896 -2.226 RESID 51 (K): H 8.073 8.073 7.859 0.214 RESID 52 (I): N 116.500 116.500 120.603 -4.103 RESID 52 (I): HA 2.700 2.700 3.704 -1.004 RESID 52 (I): C 173.399 173.399 176.180 -2.781 RESID 52 (I): CA 58.373 58.373 62.849 -4.476 RESID 52 (I): CB 33.997 33.997 38.061 -4.064 RESID 52 (I): H 7.254 7.254 8.070 -0.816 RESID 53 (N): N 124.000 124.000 116.790 7.210 RESID 53 (N): HA 4.414 4.414 4.522 -0.108 RESID 53 (N): C 167.748 167.748 173.447 -5.699 RESID 53 (N): CA 49.623 49.623 53.552 -3.929 RESID 53 (N): CB 35.247 35.247 38.332 -3.085 RESID 53 (N): H 7.006 7.006 8.247 -1.241 RESID 54 (A): N 115.563 115.563 118.132 -2.569 RESID 54 (A): HA 4.543 4.543 4.396 0.147 RESID 54 (A): C 171.262 171.262 175.244 -3.982 RESID 54 (A): CA 47.747 47.747 51.395 -3.648 RESID 54 (A): CB 20.871 20.871 21.941 -1.070 RESID 54 (A): H 6.848 6.848 7.604 -0.756 RESID 55 (W): N 116.500 116.500 125.855 -9.355 RESID 55 (W): HA 4.780 4.780 4.770 0.010 RESID 55 (W): C 174.076 174.076 174.589 -0.513 RESID 55 (W): CA 53.373 53.373 57.653 -4.279 RESID 55 (W): CB 26.496 26.496 31.059 -4.563 RESID 55 (W): H 7.579 7.579 8.597 -1.018 RESID 56 (T): N 124.938 124.938 122.529 2.409 RESID 56 (T): HA 4.751 4.751 5.031 -0.280 RESID 56 (T): C 169.682 169.682 172.875 -3.193 RESID 56 (T): CA 56.498 56.498 59.512 -3.014 RESID 56 (T): CB 69.624 69.624 71.391 -1.768 RESID 56 (T): H 7.493 7.493 7.617 -0.124 RESID 57 (A): N 126.813 126.813 122.444 4.369 RESID 57 (A): HA 3.680 3.680 4.398 -0.718 RESID 57 (A): C 175.139 175.139 176.548 -1.409 RESID 57 (A): CA 48.373 48.373 49.221 -0.848 RESID 57 (A): CB 16.496 16.496 20.663 -4.167 RESID 57 (A): H 6.501 6.501 7.781 -1.280 RESID 58 (Q): N 121.188 121.188 119.188 2.000 RESID 58 (Q): HA 4.639 4.639 4.370 0.269 RESID 58 (Q): C 172.093 172.093 177.506 -5.413 RESID 58 (Q): CA 56.720 56.720 58.318 -1.598 RESID 58 (Q): CB 26.140 26.140 29.659 -3.519 RESID 58 (Q): H 8.608 8.608 8.755 -0.147 RESID 59 (S): N 109.483 109.483 116.420 -6.937 RESID 59 (S): HA 4.285 4.285 4.265 0.020 RESID 59 (S): C 171.207 171.207 174.104 -2.897 RESID 59 (S): CA 52.930 52.930 58.719 -5.789 RESID 59 (S): CB 63.130 63.130 63.170 -0.040 RESID 59 (S): H 6.743 6.743 8.599 -1.856 RESID 60 (N): N 119.313 119.313 114.374 4.939 RESID 60 (N): HA 3.983 3.983 4.021 -0.038 RESID 60 (N): C 170.818 170.818 173.703 -2.885 RESID 60 (N): CA 47.747 47.747 53.696 -5.949 RESID 60 (N): CB 33.997 33.997 37.284 -3.287 RESID 60 (N): H 8.145 8.145 8.381 -0.236 RESID 61 (S): N 117.331 117.331 112.712 4.619 RESID 61 (S): HA 4.581 4.581 4.698 -0.117 RESID 61 (S): C 169.688 169.688 174.820 -5.132 RESID 61 (S): CA 54.030 54.030 56.669 -2.639 RESID 61 (S): CB 62.306 62.306 65.242 -2.936 RESID 61 (S): H 6.349 6.349 7.473 -1.124 RESID 62 (A): N 123.063 123.063 126.517 -3.454 RESID 62 (A): HA 4.625 4.625 4.215 0.410 RESID 62 (A): C 175.129 175.129 178.679 -3.550 RESID 62 (A): CA 50.248 50.248 54.560 -4.312 RESID 62 (A): CB 15.871 15.871 19.007 -3.136 RESID 62 (A): H 8.812 8.812 8.986 -0.174 RESID 63 (K): N 117.895 117.895 117.685 0.210 RESID 63 (K): HA 4.467 4.467 4.195 0.272 RESID 63 (K): C 173.977 173.977 177.120 -3.143 RESID 63 (K): CA 53.351 53.351 57.371 -4.020 RESID 63 (K): CB 29.777 29.777 31.962 -2.185 RESID 63 (K): H 8.107 8.107 8.255 -0.148 RESID 64 (E): N 119.625 119.625 119.567 0.058 RESID 64 (E): HA 4.350 4.350 4.354 -0.004 RESID 64 (E): CA 52.410 52.410 57.708 -5.298 RESID 64 (E): CB 27.230 27.230 30.375 -3.144 RESID 64 (E): H 7.389 7.389 7.678 -0.289 RESID 65 (W): N 111.188 111.188 116.540 -5.352 RESID 65 (W): HA 5.004 5.004 4.880 0.124 RESID 65 (W): C 169.955 169.955 172.915 -2.960 RESID 65 (W): CA 53.373 53.373 55.422 -2.049 RESID 65 (W): CB 28.372 28.372 30.078 -1.706 RESID 65 (W): H 8.747 8.747 8.373 0.374 RESID 66 (L): N 119.000 119.000 123.052 -4.052 RESID 66 (L): HA 4.184 4.184 4.185 -0.001 RESID 66 (L): C 171.627 171.627 173.928 -2.301 RESID 66 (L): CA 50.880 50.880 53.156 -2.276 RESID 66 (L): CB 42.040 42.040 44.722 -2.682 RESID 66 (L): H 7.322 7.322 8.580 -1.258 RESID 67 (Q): N 126.813 126.813 124.133 2.680 RESID 67 (Q): HA 5.473 5.473 4.637 0.836 RESID 67 (Q): C 170.955 170.955 174.299 -3.344 RESID 67 (Q): CA 51.498 51.498 53.846 -2.348 RESID 67 (Q): CB 31.450 31.450 31.670 -0.220 RESID 67 (Q): H 9.649 9.649 8.531 1.118 RESID 68 (V): N 123.688 123.688 124.202 -0.514 RESID 68 (V): HA 4.553 4.553 4.854 -0.301 RESID 68 (V): C 171.409 171.409 174.111 -2.702 RESID 68 (V): CA 58.373 58.373 60.618 -2.245 RESID 68 (V): CB 33.372 33.372 33.273 0.099 RESID 68 (V): H 9.274 9.274 8.979 0.295 RESID 69 (D): N 125.563 125.563 124.747 0.816 RESID 69 (D): HA 4.728 4.728 5.289 -0.561 RESID 69 (D): C 173.626 173.626 175.942 -2.316 RESID 69 (D): CA 49.523 49.523 53.078 -3.555 RESID 69 (D): CB 39.057 39.057 43.748 -4.691 RESID 69 (D): H 8.697 8.697 8.739 -0.042 RESID 70 (L): N 124.313 124.313 116.899 7.414 RESID 70 (L): HA 3.995 3.995 4.815 -0.820 RESID 70 (L): C 176.284 176.284 178.175 -1.891 RESID 70 (L): CA 53.360 53.360 53.947 -0.587 RESID 70 (L): CB 38.995 38.995 42.778 -3.783 RESID 70 (L): H 9.392 9.392 8.673 0.719 RESID 71 (G): N 111.501 111.501 108.702 2.799 RESID 71 (G): C 169.373 169.373 175.625 -6.252 RESID 71 (G): CA 42.747 42.747 46.771 -4.024 RESID 71 (G): H 9.004 9.004 8.196 0.808 RESID 72 (T): N 112.126 112.126 113.672 -1.546 RESID 72 (T): HA 4.165 4.165 4.309 -0.144 RESID 72 (T): C 168.700 168.700 174.423 -5.723 RESID 72 (T): CA 56.498 56.498 61.224 -4.726 RESID 72 (T): CB 66.498 66.498 69.595 -3.097 RESID 72 (T): H 7.314 7.314 7.862 -0.548 RESID 73 (Q): N 120.250 120.250 119.600 0.650 RESID 73 (Q): HA 3.844 3.844 4.210 -0.366 RESID 73 (Q): C 172.891 172.891 174.422 -1.531 RESID 73 (Q): CA 53.998 53.998 57.015 -3.017 RESID 73 (Q): CB 26.496 26.496 27.966 -1.470 RESID 73 (Q): H 7.837 7.837 8.150 -0.313 RESID 74 (R): N 124.313 124.313 121.936 2.377 RESID 74 (R): HA 4.627 4.627 4.755 -0.128 RESID 74 (R): C 171.255 171.255 175.438 -4.183 RESID 74 (R): CA 50.248 50.248 53.868 -3.620 RESID 74 (R): CB 30.872 30.872 33.193 -2.321 RESID 74 (R): H 8.445 8.445 8.115 0.330 RESID 75 (Q): N 121.188 121.188 123.808 -2.620 RESID 75 (Q): HA 4.643 4.643 4.658 -0.015 RESID 75 (Q): C 171.250 171.250 175.731 -4.481 RESID 75 (Q): CA 53.141 53.141 55.681 -2.540 RESID 75 (Q): CB 26.549 26.549 29.220 -2.671 RESID 75 (Q): H 8.554 8.554 8.703 -0.149 RESID 76 (V): N 130.250 130.250 122.444 7.806 RESID 76 (V): HA 4.254 4.254 4.489 -0.235 RESID 76 (V): C 172.746 172.746 175.232 -2.486 RESID 76 (V): CA 60.248 60.248 60.813 -0.565 RESID 76 (V): CB 28.997 28.997 32.263 -3.266 RESID 76 (V): H 8.880 8.880 8.892 -0.012 RESID 77 (T): N 113.376 113.376 119.337 -5.961 RESID 77 (T): HA 4.386 4.386 4.591 -0.205 RESID 77 (T): C 172.844 172.844 173.659 -0.815 RESID 77 (T): CA 58.373 58.373 61.633 -3.260 RESID 77 (T): CB 67.748 67.748 69.400 -1.652 RESID 77 (T): H 9.274 9.274 9.014 0.260 RESID 78 (G): N 110.563 110.563 107.966 2.597 RESID 78 (G): C 168.437 168.437 171.929 -3.492 RESID 78 (G): CA 43.372 43.372 45.638 -2.266 RESID 78 (G): H 7.637 7.637 7.502 0.135 RESID 79 (I): N 117.729 117.729 115.861 1.868 RESID 79 (I): HA 4.807 4.807 5.067 -0.260 RESID 79 (I): C 168.322 168.322 173.220 -4.898 RESID 79 (I): CA 56.969 56.969 59.853 -2.884 RESID 79 (I): CB 39.529 39.529 42.825 -3.296 RESID 79 (I): H 8.401 8.401 8.632 -0.231 RESID 80 (I): N 124.625 124.625 121.262 3.363 RESID 80 (I): HA 5.065 5.065 4.963 0.102 RESID 80 (I): C 172.553 172.553 173.259 -0.706 RESID 80 (I): CA 57.123 57.123 60.264 -3.141 RESID 80 (I): CB 38.372 38.372 41.843 -3.471 RESID 80 (I): H 8.599 8.599 8.802 -0.203 RESID 81 (T): N 112.126 112.126 123.697 -11.571 RESID 81 (T): HA 5.563 5.563 5.334 0.229 RESID 81 (T): C 171.547 171.547 172.640 -1.093 RESID 81 (T): CA 57.123 57.123 59.658 -2.535 RESID 81 (T): CB 70.249 70.249 70.732 -0.483 RESID 81 (T): H 8.116 8.116 8.627 -0.511 RESID 82 (Q): N 124.313 124.313 125.661 -1.348 RESID 82 (Q): HA 4.738 4.738 4.824 -0.086 RESID 82 (Q): C 173.459 173.459 174.318 -0.859 RESID 82 (Q): CA 51.840 51.840 54.181 -2.341 RESID 82 (Q): CB 33.430 33.430 34.152 -0.722 RESID 82 (Q): H 8.833 8.833 8.413 0.420 RESID 83 (G): N 112.703 112.703 108.141 4.562 RESID 83 (G): C 170.042 170.042 172.760 -2.718 RESID 83 (G): CA 41.939 41.939 43.757 -1.818 RESID 83 (G): H 8.898 8.898 8.108 0.790 RESID 84 (A): N 119.938 119.938 122.051 -2.113 RESID 84 (A): HA 4.619 4.619 4.779 -0.160 RESID 84 (A): C 171.587 171.587 175.634 -4.047 RESID 84 (A): CA 50.248 50.248 50.919 -0.671 RESID 84 (A): CB 18.371 18.371 22.258 -3.887 RESID 84 (A): H 9.176 9.176 8.325 0.851 RESID 85 (R): N 118.063 118.063 119.945 -1.882 RESID 85 (R): HA 5.149 5.149 4.606 0.543 RESID 85 (R): C 171.346 171.346 174.353 -3.007 RESID 85 (R): CA 52.123 52.123 55.121 -2.998 RESID 85 (R): CB 31.497 31.497 32.761 -1.264 RESID 85 (R): H 8.219 8.219 8.183 0.036 RESID 86 (D): N 123.688 123.688 121.199 2.489 RESID 86 (D): HA 4.930 4.930 4.421 0.509 RESID 86 (D): C 173.298 173.298 175.505 -2.207 RESID 86 (D): CA 50.248 50.248 52.177 -1.929 RESID 86 (D): CB 39.622 39.622 40.996 -1.375 RESID 86 (D): H 8.325 8.325 8.610 -0.285 RESID 87 (F): N 125.563 125.563 117.355 8.208 RESID 87 (F): HA 3.917 3.917 4.207 -0.290 RESID 87 (F): C 172.922 172.922 175.835 -2.913 RESID 87 (F): CA 57.123 57.123 58.049 -0.926 RESID 87 (F): CB 33.997 33.997 37.470 -3.473 RESID 87 (F): H 8.835 8.835 7.504 1.331 RESID 88 (G): N 104.822 104.822 108.554 -3.732 RESID 88 (G): C 168.629 168.629 173.960 -5.331 RESID 88 (G): CA 42.480 42.480 44.894 -2.414 RESID 88 (G): H 8.333 8.333 8.358 -0.025 RESID 89 (H): N 119.318 119.318 120.283 -0.965 RESID 89 (H): HA 4.684 4.684 4.694 -0.010 RESID 89 (H): C 171.863 171.863 175.529 -3.666 RESID 89 (H): CA 52.883 52.883 55.280 -2.397 RESID 89 (H): CB 27.840 27.840 29.446 -1.606 RESID 89 (H): H 8.020 8.020 8.204 -0.184 RESID 90 (I): N 119.318 119.318 121.501 -2.183 RESID 90 (I): HA 3.883 3.883 3.710 0.173 RESID 90 (I): C 172.641 172.641 175.354 -2.713 RESID 90 (I): CA 60.214 60.214 63.147 -2.933 RESID 90 (I): CB 35.531 35.531 37.882 -2.351 RESID 90 (I): H 9.123 9.123 7.787 1.336 RESID 91 (Q): N 126.188 126.188 123.756 2.432 RESID 91 (Q): HA 5.230 5.230 4.428 0.802 RESID 91 (Q): C 170.761 170.761 174.366 -3.605 RESID 91 (Q): CA 51.251 51.251 54.065 -2.813 RESID 91 (Q): CB 29.010 29.010 32.245 -3.236 RESID 91 (Q): H 8.569 8.569 8.170 0.399 RESID 92 (Y): N 114.001 114.001 113.075 0.926 RESID 92 (Y): HA 5.207 5.207 4.900 0.307 RESID 92 (Y): C 170.556 170.556 173.737 -3.181 RESID 92 (Y): CA 53.998 53.998 57.500 -3.502 RESID 92 (Y): CB 35.872 35.872 39.600 -3.728 RESID 92 (Y): H 7.808 7.808 8.483 -0.675 RESID 93 (V): N 121.500 121.500 120.846 0.654 RESID 93 (V): HA 4.291 4.291 4.311 -0.020 RESID 93 (V): C 171.985 171.985 175.003 -3.018 RESID 93 (V): CA 61.498 61.498 62.162 -0.664 RESID 93 (V): CB 29.622 29.622 33.547 -3.925 RESID 93 (V): H 10.249 10.249 8.675 1.574 RESID 94 (A): N 133.375 133.375 128.935 4.440 RESID 94 (A): HA 5.049 5.049 4.860 0.189 RESID 94 (A): C 176.128 176.128 177.977 -1.849 RESID 94 (A): CA 49.623 49.623 52.442 -2.819 RESID 94 (A): CB 17.121 17.121 20.138 -3.017 RESID 94 (A): H 9.007 9.007 9.072 -0.065 RESID 95 (S): N 113.404 113.404 118.033 -4.629 RESID 95 (S): HA 5.243 5.243 5.296 -0.053 RESID 95 (S): C 170.956 170.956 173.464 -2.508 RESID 95 (S): CA 55.936 55.936 58.356 -2.420 RESID 95 (S): CB 61.880 61.880 63.105 -1.225 RESID 95 (S): H 8.130 8.130 8.092 0.038 RESID 96 (Y): N 117.750 117.750 126.538 -8.788 RESID 96 (Y): HA 5.427 5.427 4.752 0.675 RESID 96 (Y): C 169.423 169.423 173.487 -4.064 RESID 96 (Y): CA 54.735 54.735 57.595 -2.860 RESID 96 (Y): CB 37.570 37.570 43.854 -6.284 RESID 96 (Y): H 8.421 8.421 9.563 -1.142 RESID 97 (K): N 119.641 119.641 123.911 -4.270 RESID 97 (K): HA 5.311 5.311 4.751 0.560 RESID 97 (K): C 172.713 172.713 174.494 -1.781 RESID 97 (K): CA 52.245 52.245 54.473 -2.228 RESID 97 (K): CB 34.100 34.100 34.357 -0.257 RESID 97 (K): H 9.256 9.256 8.918 0.338 RESID 98 (V): N 121.813 121.813 126.135 -4.322 RESID 98 (V): HA 5.063 5.063 4.249 0.814 RESID 98 (V): C 170.680 170.680 173.538 -2.858 RESID 98 (V): CA 58.998 58.998 60.593 -1.595 RESID 98 (V): CB 32.747 32.747 33.094 -0.347 RESID 98 (V): H 9.971 9.971 8.876 1.095 RESID 99 (A): N 126.813 126.813 131.102 -4.289 RESID 99 (A): HA 5.654 5.654 5.560 0.094 RESID 99 (A): C 173.000 173.000 175.723 -2.723 RESID 99 (A): CA 46.497 46.497 49.983 -3.486 RESID 99 (A): CB 21.496 21.496 22.582 -1.086 RESID 99 (A): H 9.149 9.149 8.907 0.242 RESID 100 (H): N 116.813 116.813 121.325 -4.512 RESID 100 (H): HA 5.894 5.894 4.831 1.063 RESID 100 (H): C 170.442 170.442 173.789 -3.347 RESID 100 (H): CA 51.498 51.498 54.637 -3.139 RESID 100 (H): CB 30.872 30.872 34.364 -3.491 RESID 100 (H): H 9.177 9.177 9.300 -0.123 RESID 101 (S): N 112.837 112.837 119.256 -6.419 RESID 101 (S): HA 4.716 4.716 5.463 -0.747 RESID 101 (S): C 171.390 171.390 174.445 -3.055 RESID 101 (S): CA 54.580 54.580 57.065 -2.485 RESID 101 (S): CB 61.560 61.560 65.871 -4.311 RESID 101 (S): H 8.715 8.715 8.663 0.052 RESID 102 (D): N 126.188 126.188 124.120 2.068 RESID 102 (D): HA 5.124 5.124 4.671 0.453 RESID 102 (D): C 173.389 173.389 176.550 -3.161 RESID 102 (D): CA 52.941 52.941 56.132 -3.191 RESID 102 (D): CB 39.625 39.625 40.995 -1.370 RESID 102 (D): H 9.113 9.113 8.716 0.397 RESID 103 (D): N 117.555 117.555 119.892 -2.337 RESID 103 (D): HA 4.685 4.685 4.768 -0.083 RESID 103 (D): C 174.017 174.017 177.010 -2.993 RESID 103 (D): CA 50.520 50.520 54.433 -3.913 RESID 103 (D): CB 39.240 39.240 41.832 -2.592 RESID 103 (D): H 7.977 7.977 8.342 -0.365 RESID 104 (G): N 112.126 112.126 107.497 4.629 RESID 104 (G): C 169.676 169.676 175.221 -5.545 RESID 104 (G): CA 41.497 41.497 46.423 -4.926 RESID 104 (G): H 8.199 8.199 8.731 -0.532 RESID 105 (V): N 121.188 121.188 115.217 5.971 RESID 105 (V): HA 3.783 3.783 4.246 -0.463 RESID 105 (V): C 172.402 172.402 175.015 -2.613 RESID 105 (V): CA 60.873 60.873 62.778 -1.905 RESID 105 (V): CB 31.497 31.497 32.372 -0.875 RESID 105 (V): H 7.968 7.968 7.824 0.144 RESID 106 (Q): N 120.875 120.875 121.300 -0.425 RESID 106 (Q): HA 4.382 4.382 4.228 0.154 RESID 106 (Q): C 173.365 173.365 174.625 -1.260 RESID 106 (Q): CA 51.797 51.797 54.539 -2.742 RESID 106 (Q): CB 26.496 26.496 28.486 -1.990 RESID 106 (Q): H 8.891 8.891 8.035 0.856 RESID 107 (W): N 128.688 128.688 126.970 1.718 RESID 107 (W): HA 4.392 4.392 4.855 -0.463 RESID 107 (W): C 172.642 172.642 176.769 -4.127 RESID 107 (W): CA 54.623 54.623 54.127 0.496 RESID 107 (W): CB 28.997 28.997 28.224 0.773 RESID 107 (W): H 8.938 8.938 8.218 0.720 RESID 108 (T): N 121.500 121.500 120.722 0.778 RESID 108 (T): HA 4.200 4.200 4.531 -0.331 RESID 108 (T): C 170.541 170.541 173.776 -3.235 RESID 108 (T): CA 58.998 58.998 62.124 -3.126 RESID 108 (T): CB 67.748 67.748 69.605 -1.857 RESID 108 (T): H 8.967 8.967 9.076 -0.109 RESID 109 (V): N 128.063 128.063 122.996 5.067 RESID 109 (V): HA 4.163 4.163 4.723 -0.560 RESID 109 (V): C 173.011 173.011 175.460 -2.449 RESID 109 (V): CA 59.623 59.623 60.198 -0.575 RESID 109 (V): CB 28.997 28.997 32.747 -3.750 RESID 109 (V): H 8.720 8.720 8.646 0.074 RESID 110 (Y): N 129.625 129.625 127.751 1.874 RESID 110 (Y): HA 4.134 4.134 4.329 -0.195 RESID 110 (Y): C 172.043 172.043 175.302 -3.259 RESID 110 (Y): CA 57.742 57.742 58.900 -1.157 RESID 110 (Y): CB 36.040 36.040 36.458 -0.418 RESID 110 (Y): H 9.250 9.250 8.199 1.051 RESID 111 (E): N 128.688 128.688 123.596 5.092 RESID 111 (E): HA 4.582 4.582 4.625 -0.043 RESID 111 (E): C 171.799 171.799 176.346 -4.547 RESID 111 (E): CA 51.498 51.498 55.638 -4.140 RESID 111 (E): CB 30.872 30.872 31.808 -0.936 RESID 111 (E): H 7.531 7.531 8.065 -0.534 RESID 112 (E): N 116.640 116.640 124.667 -8.027 RESID 112 (E): HA 4.231 4.231 4.487 -0.256 RESID 112 (E): C 173.234 173.234 174.967 -1.733 RESID 112 (E): CA 53.373 53.373 56.351 -2.978 RESID 112 (E): CB 31.497 31.497 29.604 1.893 RESID 112 (E): H 8.032 8.032 8.754 -0.722 RESID 113 (Q): N 120.026 120.026 119.831 0.195 RESID 113 (Q): HA 3.805 3.805 4.378 -0.573 RESID 113 (Q): C 173.764 173.764 175.219 -1.455 RESID 113 (Q): CA 53.756 53.756 56.167 -2.411 RESID 113 (Q): CB 23.750 23.750 29.928 -6.178 RESID 113 (Q): H 9.371 9.371 8.046 1.325 RESID 114 (G): N 104.938 104.938 107.839 -2.901 RESID 114 (G): C 171.267 171.267 173.867 -2.600 RESID 114 (G): CA 42.747 42.747 45.093 -2.346 RESID 114 (G): H 8.749 8.749 8.581 0.168 RESID 115 (S): N 113.391 113.391 117.230 -3.839 RESID 115 (S): HA 4.689 4.689 4.825 -0.136 RESID 115 (S): C 170.661 170.661 173.259 -2.598 RESID 115 (S): CA 53.998 53.998 57.777 -3.779 RESID 115 (S): CB 62.940 62.940 63.899 -0.959 RESID 115 (S): H 7.480 7.480 9.137 -1.657 RESID 116 (S): N 118.362 118.362 115.390 2.972 RESID 116 (S): HA 4.127 4.127 4.703 -0.576 RESID 116 (S): C 171.149 171.149 172.951 -1.802 RESID 116 (S): CA 56.520 56.520 58.017 -1.497 RESID 116 (S): CB 60.320 60.320 64.239 -3.919 RESID 116 (S): H 8.617 8.617 7.920 0.697 RESID 117 (K): N 127.630 127.630 126.727 0.903 RESID 117 (K): HA 4.115 4.115 4.674 -0.559 RESID 117 (K): C 171.604 171.604 176.457 -4.853 RESID 117 (K): CA 52.780 52.780 55.026 -2.246 RESID 117 (K): CB 31.100 31.100 34.334 -3.234 RESID 117 (K): H 8.393 8.393 8.945 -0.552 RESID 118 (V): N 128.063 128.063 122.623 5.440 RESID 118 (V): HA 4.031 4.031 4.261 -0.230 RESID 118 (V): C 173.267 173.267 176.016 -2.749 RESID 118 (V): CA 58.998 58.998 62.834 -3.836 RESID 118 (V): CB 27.747 27.747 32.624 -4.877 RESID 118 (V): H 8.486 8.486 8.309 0.177 RESID 119 (F): N 128.375 128.375 126.345 2.030 RESID 119 (F): HA 3.955 3.955 4.561 -0.606 RESID 119 (F): C 173.331 173.331 175.556 -2.225 RESID 119 (F): CA 55.873 55.873 58.295 -2.422 RESID 119 (F): CB 36.497 36.497 40.028 -3.531 RESID 119 (F): H 9.197 9.197 8.804 0.393 RESID 120 (Q): N 119.938 119.938 121.136 -1.198 RESID 120 (Q): HA 3.980 3.980 5.090 -1.110 RESID 120 (Q): C 172.287 172.287 175.968 -3.681 RESID 120 (Q): CA 53.373 53.373 54.657 -1.284 RESID 120 (Q): CB 25.871 25.871 30.851 -4.979 RESID 120 (Q): H 8.798 8.798 8.403 0.395 RESID 121 (G): N 112.751 112.751 110.690 2.061 RESID 121 (G): C 169.807 169.807 173.268 -3.461 RESID 121 (G): CA 40.872 40.872 44.358 -3.486 RESID 121 (G): H 7.969 7.969 8.433 -0.464 RESID 122 (N): N 119.938 119.938 116.875 3.063 RESID 122 (N): HA 4.297 4.297 4.950 -0.653 RESID 122 (N): C 169.146 169.146 174.291 -5.145 RESID 122 (N): CA 53.373 53.373 52.109 1.264 RESID 122 (N): CB 40.872 40.872 41.166 -0.294 RESID 122 (N): H 8.279 8.279 8.471 -0.192 RESID 123 (L): N 114.313 114.313 119.631 -5.318 RESID 123 (L): HA 3.848 3.848 4.040 -0.192 RESID 123 (L): C 172.092 172.092 174.458 -2.366 RESID 123 (L): CA 51.498 51.498 54.295 -2.797 RESID 123 (L): CB 41.497 41.497 41.531 -0.034 RESID 123 (L): H 8.416 8.416 8.351 0.065 RESID 124 (D): N 115.563 115.563 115.421 0.142 RESID 124 (D): HA 3.976 3.976 4.324 -0.348 RESID 124 (D): C 171.626 171.626 175.272 -3.646 RESID 124 (D): CA 50.040 50.040 52.168 -2.128 RESID 124 (D): CB 37.480 37.480 42.472 -4.992 RESID 124 (D): H 6.768 6.768 6.814 -0.046 RESID 125 (N): N 106.813 106.813 118.946 -12.133 RESID 125 (N): HA 4.503 4.503 4.503 0.000 RESID 125 (N): C 170.395 170.395 174.993 -4.598 RESID 125 (N): CA 52.123 52.123 55.692 -3.569 RESID 125 (N): CB 35.247 35.247 38.778 -3.531 RESID 125 (N): H 8.638 8.638 8.755 -0.117 RESID 126 (N): N 113.376 113.376 116.753 -3.377 RESID 126 (N): HA 5.091 5.091 4.759 0.332 RESID 126 (N): C 174.859 174.859 175.485 -0.626 RESID 126 (N): CA 50.248 50.248 53.201 -2.953 RESID 126 (N): CB 39.622 39.622 38.083 1.539 RESID 126 (N): H 7.781 7.781 8.271 -0.490 RESID 127 (S): N 121.403 121.403 117.558 3.845 RESID 127 (S): HA 3.972 3.972 4.399 -0.427 RESID 127 (S): C 171.620 171.620 173.997 -2.377 RESID 127 (S): CA 57.630 57.630 57.759 -0.129 RESID 127 (S): CB 58.515 58.515 61.370 -2.855 RESID 127 (S): H 9.296 9.296 7.666 1.630 RESID 128 (H): N 123.065 123.065 124.613 -1.548 RESID 128 (H): HA 4.528 4.528 4.558 -0.030 RESID 128 (H): C 173.986 173.986 174.591 -0.605 RESID 128 (H): CA 52.123 52.123 56.894 -4.771 RESID 128 (H): CB 29.622 29.622 28.947 0.675 RESID 128 (H): H 9.011 9.011 8.348 0.663 RESID 129 (K): N 122.465 122.465 129.054 -6.589 RESID 129 (K): HA 4.717 4.717 4.465 0.252 RESID 129 (K): C 171.766 171.766 174.892 -3.126 RESID 129 (K): CA 52.172 52.172 54.924 -2.752 RESID 129 (K): CB 31.037 31.037 33.025 -1.988 RESID 129 (K): H 8.282 8.282 8.169 0.113 RESID 130 (K): N 134.203 134.203 125.003 9.200 RESID 130 (K): HA 5.071 5.071 4.811 0.260 RESID 130 (K): C 172.047 172.047 175.099 -3.052 RESID 130 (K): CA 51.820 51.820 54.126 -2.306 RESID 130 (K): CB 31.150 31.150 34.034 -2.884 RESID 130 (K): H 9.318 9.318 8.081 1.237 RESID 131 (N): N 124.625 124.625 121.623 3.002 RESID 131 (N): HA 5.062 5.062 4.981 0.081 RESID 131 (N): C 169.738 169.738 174.960 -5.222 RESID 131 (N): CA 49.623 49.623 51.882 -2.259 RESID 131 (N): CB 40.247 40.247 41.610 -1.363 RESID 131 (N): H 9.109 9.109 8.663 0.446 RESID 132 (I): N 120.250 120.250 119.715 0.535 RESID 132 (I): HA 4.181 4.181 4.266 -0.085 RESID 132 (I): C 173.527 173.527 177.515 -3.988 RESID 132 (I): CA 55.873 55.873 61.226 -5.353 RESID 132 (I): CB 36.497 36.497 38.762 -2.265 RESID 132 (I): H 8.528 8.528 8.157 0.371 RESID 133 (F): N 126.500 126.500 119.889 6.611 RESID 133 (F): HA 4.747 4.747 4.075 0.672 RESID 133 (F): C 173.046 173.046 175.958 -2.912 RESID 133 (F): CA 52.748 52.748 59.984 -7.236 RESID 133 (F): CB 34.622 34.622 38.190 -3.568 RESID 133 (F): H 7.928 7.928 8.636 -0.708 RESID 134 (E): N 125.250 125.250 117.388 7.862 RESID 134 (E): HA 4.067 4.067 3.510 0.557 RESID 134 (E): C 174.143 174.143 174.965 -0.822 RESID 134 (E): CA 56.498 56.498 56.588 -0.090 RESID 134 (E): CB 27.121 27.121 27.819 -0.698 RESID 134 (E): H 8.537 8.537 7.309 1.228 RESID 135 (K): N 116.343 116.343 116.501 -0.158 RESID 135 (K): HA 4.872 4.872 4.333 0.539 RESID 135 (K): CA 50.045 50.045 56.444 -6.399 RESID 135 (K): CB 30.255 30.255 30.977 -0.722 RESID 135 (K): H 7.819 7.819 8.339 -0.520 RESID 136 (P): HA 4.279 4.279 4.748 -0.469 RESID 136 (P): C 172.119 172.119 175.702 -3.583 RESID 136 (P): CA 61.117 61.117 62.923 -1.806 RESID 136 (P): CB 30.550 30.550 32.942 -2.392 RESID 137 (F): N 115.563 115.563 113.132 2.431 RESID 137 (F): HA 5.053 5.053 4.708 0.345 RESID 137 (F): C 170.026 170.026 173.530 -3.504 RESID 137 (F): CA 50.248 50.248 56.440 -6.192 RESID 137 (F): CB 38.372 38.372 39.834 -1.462 RESID 137 (F): H 6.978 6.978 7.920 -0.942 RESID 138 (M): N 118.375 118.375 121.533 -3.158 RESID 138 (M): HA 5.435 5.435 4.894 0.541 RESID 138 (M): C 173.738 173.738 176.074 -2.336 RESID 138 (M): CA 49.623 49.623 56.566 -6.943 RESID 138 (M): CB 29.160 29.160 33.429 -4.269 RESID 138 (M): H 8.373 8.373 8.616 -0.243 RESID 139 (A): N 124.000 124.000 123.920 0.080 RESID 139 (A): HA 4.902 4.902 4.828 0.074 RESID 139 (A): C 172.524 172.524 174.672 -2.148 RESID 139 (A): CA 49.623 49.623 51.776 -2.153 RESID 139 (A): CB 21.496 21.496 22.696 -1.200 RESID 139 (A): H 9.138 9.138 8.724 0.414 RESID 140 (R): N 118.375 118.375 122.665 -4.290 RESID 140 (R): HA 4.793 4.793 4.842 -0.049 RESID 140 (R): C 169.878 169.878 174.928 -5.050 RESID 140 (R): CA 53.935 53.935 56.322 -2.387 RESID 140 (R): CB 29.432 29.432 34.872 -5.440 RESID 140 (R): H 7.584 7.584 8.718 -1.134 RESID 141 (Y): N 114.631 114.631 119.558 -4.927 RESID 141 (Y): HA 5.770 5.770 5.203 0.567 RESID 141 (Y): C 173.531 173.531 173.145 0.386 RESID 141 (Y): CA 52.569 52.569 57.184 -4.615 RESID 141 (Y): CB 40.260 40.260 41.186 -0.926 RESID 141 (Y): H 8.703 8.703 8.581 0.122 RESID 142 (V): N 120.250 120.250 121.632 -1.382 RESID 142 (V): HA 5.143 5.143 4.208 0.935 RESID 142 (V): C 171.686 171.686 173.175 -1.489 RESID 142 (V): CA 58.373 58.373 59.318 -0.945 RESID 142 (V): CB 33.997 33.997 34.935 -0.938 RESID 142 (V): H 9.028 9.028 8.712 0.316 RESID 143 (R): N 125.250 125.250 123.799 1.451 RESID 143 (R): HA 5.674 5.674 4.816 0.858 RESID 143 (R): C 172.376 172.376 174.380 -2.004 RESID 143 (R): CA 51.498 51.498 54.021 -2.523 RESID 143 (R): CB 33.060 33.060 33.877 -0.817 RESID 143 (R): H 9.607 9.607 8.421 1.186 RESID 144 (V): N 121.188 121.188 119.286 1.902 RESID 144 (V): HA 4.321 4.321 5.385 -1.064 RESID 144 (V): C 171.779 171.779 173.937 -2.158 RESID 144 (V): CA 59.623 59.623 59.477 0.146 RESID 144 (V): CB 30.247 30.247 35.289 -5.042 RESID 144 (V): H 8.708 8.708 9.032 -0.324 RESID 145 (L): N 127.200 127.200 122.472 4.728 RESID 145 (L): HA 4.226 4.226 5.103 -0.877 RESID 145 (L): CA 48.621 48.621 52.342 -3.720 RESID 145 (L): CB 38.177 38.177 46.446 -8.269 RESID 145 (L): H 8.806 8.806 8.783 0.023 RESID 146 (P): HA 4.465 4.465 3.643 0.822 RESID 146 (P): C 172.968 172.968 175.312 -2.344 RESID 146 (P): CA 61.286 61.286 62.379 -1.093 RESID 146 (P): CB 30.337 30.337 32.234 -1.897 RESID 147 (V): N 124.000 124.000 118.300 5.700 RESID 147 (V): HA 4.267 4.267 4.424 -0.157 RESID 147 (V): C 172.048 172.048 175.914 -3.866 RESID 147 (V): CA 60.873 60.873 62.801 -1.928 RESID 147 (V): CB 30.872 30.872 34.038 -3.166 RESID 147 (V): H 9.072 9.072 8.700 0.372 RESID 148 (S): N 111.753 111.753 116.885 -5.132 RESID 148 (S): HA 3.739 3.739 4.576 -0.837 RESID 148 (S): C 171.417 171.417 172.613 -1.196 RESID 148 (S): CA 54.550 54.550 57.978 -3.428 RESID 148 (S): CB 63.030 63.030 64.272 -1.242 RESID 148 (S): H 7.938 7.938 8.076 -0.138 RESID 149 (W): N 118.688 118.688 124.547 -5.859 RESID 149 (W): HA 5.193 5.193 4.902 0.291 RESID 149 (W): C 169.612 169.612 174.165 -4.553 RESID 149 (W): CA 53.373 53.373 55.599 -2.226 RESID 149 (W): CB 27.747 27.747 30.910 -3.163 RESID 149 (W): H 7.892 7.892 7.936 -0.044 RESID 150 (H): N 120.563 120.563 120.519 0.044 RESID 150 (H): HA 4.419 4.419 4.754 -0.335 RESID 150 (H): C 172.754 172.754 175.317 -2.563 RESID 150 (H): CA 52.380 52.380 55.808 -3.428 RESID 150 (H): CB 27.232 27.232 32.519 -5.287 RESID 150 (H): H 8.910 8.910 8.508 0.402 RESID 151 (N): N 120.234 120.234 121.972 -1.738 RESID 151 (N): HA 3.817 3.817 4.328 -0.511 RESID 151 (N): C 172.802 172.802 174.475 -1.673 RESID 151 (N): CA 55.790 55.790 56.056 -0.266 RESID 151 (N): CB 33.860 33.860 38.533 -4.673 RESID 151 (N): H 8.834 8.834 9.049 -0.215 RESID 152 (R): N 120.345 120.345 117.840 2.505 RESID 152 (R): HA 4.284 4.284 4.581 -0.297 RESID 152 (R): C 170.460 170.460 174.459 -3.999 RESID 152 (R): CA 52.088 52.088 55.155 -3.067 RESID 152 (R): CB 32.910 32.910 32.885 0.025 RESID 152 (R): H 8.857 8.857 8.296 0.561 RESID 153 (I): N 117.125 117.125 124.873 -7.748 RESID 153 (I): HA 3.092 3.092 3.953 -0.861 RESID 153 (I): C 169.144 169.144 174.990 -5.846 RESID 153 (I): CA 58.998 58.998 62.239 -3.241 RESID 153 (I): CB 34.622 34.622 36.601 -1.979 RESID 153 (I): H 6.456 6.456 8.475 -2.019 RESID 154 (T): N 126.813 126.813 121.895 4.918 RESID 154 (T): HA 5.250 5.250 4.877 0.373 RESID 154 (T): C 170.209 170.209 173.500 -3.291 RESID 154 (T): CA 57.748 57.748 61.441 -3.693 RESID 154 (T): CB 69.624 69.624 68.801 0.823 RESID 154 (T): H 5.970 5.970 8.349 -2.379 RESID 155 (L): N 123.766 123.766 123.059 0.707 RESID 155 (L): HA 3.699 3.699 5.412 -1.713 RESID 155 (L): C 172.607 172.607 173.684 -1.077 RESID 155 (L): CA 51.640 51.640 53.275 -1.635 RESID 155 (L): CB 47.818 47.818 46.134 1.684 RESID 155 (L): H 9.256 9.256 8.914 0.342 RESID 156 (R): N 120.868 120.868 116.568 4.300 RESID 156 (R): HA 3.825 3.825 4.774 -0.949 RESID 156 (R): C 172.255 172.255 174.302 -2.047 RESID 156 (R): CA 54.072 54.072 55.589 -1.516 RESID 156 (R): CB 33.362 33.362 32.544 0.819 RESID 156 (R): H 8.576 8.576 8.903 -0.327 RESID 157 (L): N 120.471 120.471 126.310 -5.839 RESID 157 (L): HA 5.327 5.327 4.673 0.654 RESID 157 (L): C 172.753 172.753 176.625 -3.872 RESID 157 (L): CA 52.052 52.052 53.950 -1.899 RESID 157 (L): CB 45.176 45.176 42.410 2.766 RESID 157 (L): H 7.711 7.711 8.580 -0.869 RESID 158 (E): N 120.250 120.250 123.970 -3.720 RESID 158 (E): HA 4.408 4.408 4.679 -0.271 RESID 158 (E): C 171.389 171.389 174.334 -2.945 RESID 158 (E): CA 52.440 52.440 54.197 -1.757 RESID 158 (E): CB 33.990 33.990 32.684 1.306 RESID 158 (E): H 8.877 8.877 8.778 0.099 RESID 159 (L): N 126.250 126.250 118.841 7.409 RESID 159 (L): HA 5.047 5.047 4.805 0.242 RESID 159 (L): C 171.438 171.438 175.203 -3.765 RESID 159 (L): CA 50.437 50.437 52.836 -2.398 RESID 159 (L): CB 44.175 44.175 43.706 0.469 RESID 159 (L): H 9.110 9.110 8.487 0.623 RESID 160 (L): N 119.938 119.938 118.777 1.161 RESID 160 (L): HA 5.106 5.106 5.355 -0.249 RESID 160 (L): C 173.932 173.932 176.878 -2.946 RESID 160 (L): CA 48.998 48.998 52.908 -3.910 RESID 160 (L): CB 41.497 41.497 44.654 -3.156 RESID 160 (L): H 8.016 8.016 8.816 -0.800 RESID 161 (G): N 108.063 108.063 107.467 0.596 RESID 161 (G): C 169.525 169.525 174.103 -4.578 RESID 161 (G): CA 44.622 44.622 44.355 0.267 RESID 161 (G): H 8.995 8.995 8.556 0.439 RESID 162 (C): N 116.188 116.188 121.768 -5.580 RESID 162 (C): HA 5.056 5.056 4.605 0.451 RESID 162 (C): C 171.731 171.731 175.131 -3.400 RESID 162 (C): CA 52.123 52.123 59.625 -7.502 RESID 162 (C): CB 39.080 39.080 27.192 11.888 RESID 162 (C): H 8.206 8.206 8.426 -0.220 RESID 163 (L): N 124.938 124.938 118.589 6.349 RESID 163 (L): HA 4.230 4.230 3.941 0.289 RESID 163 (L): C 173.587 173.587 175.904 -2.317 RESID 163 (L): CA 52.123 52.123 55.721 -3.598 RESID 163 (L): CB 40.247 40.247 40.413 -0.166 RESID 163 (L): H 8.511 8.511 8.201 0.310 N HA C CA CB H RESID 4 (G): 1.212 ----- -1.689 -2.501 ----- -0.036 RESID 5 (H): -2.448 -0.070 -2.649 -2.858 -2.629 0.005 RESID 6 (G): 2.362 ----- -1.699 -2.209 ----- -0.029 RESID 7 (C): -2.208 -0.101 -3.420 -4.363 12.309 0.004 RESID 8 (S): 3.181 -0.008 -3.095 -4.962 -1.979 0.109 RESID 9 (E): 2.165 -0.545 ----- -2.480 -3.526 0.004 RESID 10 (P): ----- 0.109 -1.045 -3.029 -2.528 ----- RESID 11 (L): 8.908 -0.578 -3.054 -2.661 -3.287 0.488 RESID 12 (G): -3.451 ----- -1.179 -1.938 ----- -1.100 RESID 13 (L): 6.002 -0.408 1.843 -0.361 -4.957 1.891 RESID 14 (K): 2.255 -0.703 -1.754 0.055 -3.373 1.290 RESID 15 (N): -4.451 -0.479 -4.012 -5.012 -4.745 0.186 RESID 16 (N): -8.943 -0.330 -3.706 -5.958 -4.064 -1.059 RESID 17 (T): 5.443 0.012 0.776 -0.187 -0.695 0.314 RESID 18 (I): 3.415 0.211 ----- -5.947 -2.492 -0.315 RESID 19 (P): ----- -0.111 -2.079 -2.744 -1.947 ----- RESID 20 (D): 4.728 -0.711 -0.735 1.146 -1.311 0.198 RESID 21 (S): -3.922 -0.562 -1.660 -0.319 -5.088 0.312 RESID 22 (Q): 1.556 -0.124 -2.729 -2.554 -3.830 0.213 RESID 23 (M): 2.230 0.835 -3.785 -2.384 -3.523 0.322 RESID 24 (S): -0.865 -0.032 1.212 -2.791 -1.796 0.444 RESID 25 (A): -8.576 0.104 -3.687 -0.651 1.104 0.514 RESID 26 (S): 0.187 1.607 -2.669 -3.386 -0.769 -0.895 RESID 27 (S): -0.083 0.025 -2.409 -1.863 -4.593 -0.242 RESID 28 (S): -3.727 0.352 -4.459 0.030 -1.814 0.585 RESID 29 (Y): 2.341 -0.186 -6.334 -4.223 -1.139 0.295 RESID 30 (K): -2.129 0.312 ----- -7.639 -1.402 -1.005 RESID 36 (A): ----- -0.246 -2.179 -0.814 -3.606 ----- RESID 37 (F): -2.260 0.265 -4.478 -8.155 -3.059 -0.935 RESID 38 (G): -2.172 ----- -2.020 -2.597 ----- -1.308 RESID 39 (W): -2.594 -0.492 ----- -2.257 -1.788 -0.117 RESID 41 (P): ----- -0.579 -0.963 -0.409 -4.309 ----- RESID 42 (H): -8.190 1.115 -1.833 -1.320 -3.002 -1.406 RESID 43 (L): -1.029 -0.397 -1.450 -4.100 -3.531 -1.012 RESID 44 (G): 2.180 ----- -1.980 0.473 ----- -0.407 RESID 45 (R): 5.577 0.690 -2.499 -4.161 0.819 0.758 RESID 46 (L): 1.181 -0.676 -4.999 -3.075 -0.560 -0.665 RESID 47 (D): -3.173 -0.152 -1.641 -0.848 -4.570 1.707 RESID 48 (N): 0.003 0.076 -1.731 -1.256 -4.174 0.038 RESID 49 (Q): 7.877 0.185 -3.553 -4.564 -0.810 -0.247 RESID 50 (G): -0.871 ----- -4.410 -5.369 ----- -0.287 RESID 51 (K): 2.818 -0.606 -2.948 -0.440 -2.226 0.214 RESID 52 (I): -4.103 -1.004 -2.781 -4.476 -4.064 -0.816 RESID 53 (N): 7.210 -0.108 -5.699 -3.929 -3.085 -1.241 RESID 54 (A): -2.569 0.147 -3.982 -3.648 -1.070 -0.756 RESID 55 (W): -9.355 0.010 -0.513 -4.279 -4.563 -1.018 RESID 56 (T): 2.409 -0.280 -3.193 -3.014 -1.768 -0.124 RESID 57 (A): 4.369 -0.718 -1.409 -0.848 -4.167 -1.280 RESID 58 (Q): 2.000 0.269 -5.413 -1.598 -3.519 -0.147 RESID 59 (S): -6.937 0.020 -2.897 -5.789 -0.040 -1.856 RESID 60 (N): 4.939 -0.038 -2.885 -5.949 -3.287 -0.236 RESID 61 (S): 4.619 -0.117 -5.132 -2.639 -2.936 -1.124 RESID 62 (A): -3.454 0.410 -3.550 -4.312 -3.136 -0.174 RESID 63 (K): 0.210 0.272 -3.143 -4.020 -2.185 -0.148 RESID 64 (E): 0.058 -0.004 ----- -5.298 -3.144 -0.289 RESID 65 (W): -5.352 0.124 -2.960 -2.049 -1.706 0.374 RESID 66 (L): -4.052 -0.001 -2.301 -2.276 -2.682 -1.258 RESID 67 (Q): 2.680 0.836 -3.344 -2.348 -0.220 1.118 RESID 68 (V): -0.514 -0.301 -2.702 -2.245 0.099 0.295 RESID 69 (D): 0.816 -0.561 -2.316 -3.555 -4.691 -0.042 RESID 70 (L): 7.414 -0.820 -1.891 -0.587 -3.783 0.719 RESID 71 (G): 2.799 ----- -6.252 -4.024 ----- 0.808 RESID 72 (T): -1.546 -0.144 -5.723 -4.726 -3.097 -0.548 RESID 73 (Q): 0.650 -0.366 -1.531 -3.017 -1.470 -0.313 RESID 74 (R): 2.377 -0.128 -4.183 -3.620 -2.321 0.330 RESID 75 (Q): -2.620 -0.015 -4.481 -2.540 -2.671 -0.149 RESID 76 (V): 7.806 -0.235 -2.486 -0.565 -3.266 -0.012 RESID 77 (T): -5.961 -0.205 -0.815 -3.260 -1.652 0.260 RESID 78 (G): 2.597 ----- -3.492 -2.266 ----- 0.135 RESID 79 (I): 1.868 -0.260 -4.898 -2.884 -3.296 -0.231 RESID 80 (I): 3.363 0.102 -0.706 -3.141 -3.471 -0.203 RESID 81 (T): -11.571 0.229 -1.093 -2.535 -0.483 -0.511 RESID 82 (Q): -1.348 -0.086 -0.859 -2.341 -0.722 0.420 RESID 83 (G): 4.562 ----- -2.718 -1.818 ----- 0.790 RESID 84 (A): -2.113 -0.160 -4.047 -0.671 -3.887 0.851 RESID 85 (R): -1.882 0.543 -3.007 -2.998 -1.264 0.036 RESID 86 (D): 2.489 0.509 -2.207 -1.929 -1.375 -0.285 RESID 87 (F): 8.208 -0.290 -2.913 -0.926 -3.473 1.331 RESID 88 (G): -3.732 ----- -5.331 -2.414 ----- -0.025 RESID 89 (H): -0.965 -0.010 -3.666 -2.397 -1.606 -0.184 RESID 90 (I): -2.183 0.173 -2.713 -2.933 -2.351 1.336 RESID 91 (Q): 2.432 0.802 -3.605 -2.813 -3.236 0.399 RESID 92 (Y): 0.926 0.307 -3.181 -3.502 -3.728 -0.675 RESID 93 (V): 0.654 -0.020 -3.018 -0.664 -3.925 1.574 RESID 94 (A): 4.440 0.189 -1.849 -2.819 -3.017 -0.065 RESID 95 (S): -4.629 -0.053 -2.508 -2.420 -1.225 0.038 RESID 96 (Y): -8.788 0.675 -4.064 -2.860 -6.284 -1.142 RESID 97 (K): -4.270 0.560 -1.781 -2.228 -0.257 0.338 RESID 98 (V): -4.322 0.814 -2.858 -1.595 -0.347 1.095 RESID 99 (A): -4.289 0.094 -2.723 -3.486 -1.086 0.242 RESID 100 (H): -4.512 1.063 -3.347 -3.139 -3.491 -0.123 RESID 101 (S): -6.419 -0.747 -3.055 -2.485 -4.311 0.052 RESID 102 (D): 2.068 0.453 -3.161 -3.191 -1.370 0.397 RESID 103 (D): -2.337 -0.083 -2.993 -3.913 -2.592 -0.365 RESID 104 (G): 4.629 ----- -5.545 -4.926 ----- -0.532 RESID 105 (V): 5.971 -0.463 -2.613 -1.905 -0.875 0.144 RESID 106 (Q): -0.425 0.154 -1.260 -2.742 -1.990 0.856 RESID 107 (W): 1.718 -0.463 -4.127 0.496 0.773 0.720 RESID 108 (T): 0.778 -0.331 -3.235 -3.126 -1.857 -0.109 RESID 109 (V): 5.067 -0.560 -2.449 -0.575 -3.750 0.074 RESID 110 (Y): 1.874 -0.195 -3.259 -1.157 -0.418 1.051 RESID 111 (E): 5.092 -0.043 -4.547 -4.140 -0.936 -0.534 RESID 112 (E): -8.027 -0.256 -1.733 -2.978 1.893 -0.722 RESID 113 (Q): 0.195 -0.573 -1.455 -2.411 -6.178 1.325 RESID 114 (G): -2.901 ----- -2.600 -2.346 ----- 0.168 RESID 115 (S): -3.839 -0.136 -2.598 -3.779 -0.959 -1.657 RESID 116 (S): 2.972 -0.576 -1.802 -1.497 -3.919 0.697 RESID 117 (K): 0.903 -0.559 -4.853 -2.246 -3.234 -0.552 RESID 118 (V): 5.440 -0.230 -2.749 -3.836 -4.877 0.177 RESID 119 (F): 2.030 -0.606 -2.225 -2.422 -3.531 0.393 RESID 120 (Q): -1.198 -1.110 -3.681 -1.284 -4.979 0.395 RESID 121 (G): 2.061 ----- -3.461 -3.486 ----- -0.464 RESID 122 (N): 3.063 -0.653 -5.145 1.264 -0.294 -0.192 RESID 123 (L): -5.318 -0.192 -2.366 -2.797 -0.034 0.065 RESID 124 (D): 0.142 -0.348 -3.646 -2.128 -4.992 -0.046 RESID 125 (N): -12.133 0.000 -4.598 -3.569 -3.531 -0.117 RESID 126 (N): -3.377 0.332 -0.626 -2.953 1.539 -0.490 RESID 127 (S): 3.845 -0.427 -2.377 -0.129 -2.855 1.630 RESID 128 (H): -1.548 -0.030 -0.605 -4.771 0.675 0.663 RESID 129 (K): -6.589 0.252 -3.126 -2.752 -1.988 0.113 RESID 130 (K): 9.200 0.260 -3.052 -2.306 -2.884 1.237 RESID 131 (N): 3.002 0.081 -5.222 -2.259 -1.363 0.446 RESID 132 (I): 0.535 -0.085 -3.988 -5.353 -2.265 0.371 RESID 133 (F): 6.611 0.672 -2.912 -7.236 -3.568 -0.708 RESID 134 (E): 7.862 0.557 -0.822 -0.090 -0.698 1.228 RESID 135 (K): -0.158 0.539 ----- -6.399 -0.722 -0.520 RESID 136 (P): ----- -0.469 -3.583 -1.806 -2.392 ----- RESID 137 (F): 2.431 0.345 -3.504 -6.192 -1.462 -0.942 RESID 138 (M): -3.158 0.541 -2.336 -6.943 -4.269 -0.243 RESID 139 (A): 0.080 0.074 -2.148 -2.153 -1.200 0.414 RESID 140 (R): -4.290 -0.049 -5.050 -2.387 -5.440 -1.134 RESID 141 (Y): -4.927 0.567 0.386 -4.615 -0.926 0.122 RESID 142 (V): -1.382 0.935 -1.489 -0.945 -0.938 0.316 RESID 143 (R): 1.451 0.858 -2.004 -2.523 -0.817 1.186 RESID 144 (V): 1.902 -1.064 -2.158 0.146 -5.042 -0.324 RESID 145 (L): 4.728 -0.877 ----- -3.720 -8.269 0.023 RESID 146 (P): ----- 0.822 -2.344 -1.093 -1.897 ----- RESID 147 (V): 5.700 -0.157 -3.866 -1.928 -3.166 0.372 RESID 148 (S): -5.132 -0.837 -1.196 -3.428 -1.242 -0.138 RESID 149 (W): -5.859 0.291 -4.553 -2.226 -3.163 -0.044 RESID 150 (H): 0.044 -0.335 -2.563 -3.428 -5.287 0.402 RESID 151 (N): -1.738 -0.511 -1.673 -0.266 -4.673 -0.215 RESID 152 (R): 2.505 -0.297 -3.999 -3.067 0.025 0.561 RESID 153 (I): -7.748 -0.861 -5.846 -3.241 -1.979 -2.019 RESID 154 (T): 4.918 0.373 -3.291 -3.693 0.823 -2.379 RESID 155 (L): 0.707 -1.713 -1.077 -1.635 1.684 0.342 RESID 156 (R): 4.300 -0.949 -2.047 -1.516 0.819 -0.327 RESID 157 (L): -5.839 0.654 -3.872 -1.899 2.766 -0.869 RESID 158 (E): -3.720 -0.271 -2.945 -1.757 1.306 0.099 RESID 159 (L): 7.409 0.242 -3.765 -2.398 0.469 0.623 RESID 160 (L): 1.161 -0.249 -2.946 -3.910 -3.156 -0.800 RESID 161 (G): 0.596 ----- -4.578 0.267 ----- 0.439 RESID 162 (C): -5.580 0.451 -3.400 -7.502 11.888 -0.220 RESID 163 (L): 6.349 0.289 -2.317 -3.598 -0.166 0.310 DATA CS_STAT_INFO N RMS: 4.418 ppm Count: 148 Average Difference: -0.007 +/- 4.433 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 169 Average Difference: 0.096 +/- 0.542 ppm DATA CS_STAT_INFO C RMS: 3.182 ppm Count: 148 Average Difference: 2.837 +/- 1.446 ppm DATA CS_STAT_INFO CA RMS: 3.255 ppm Count: 155 Average Difference: 2.742 +/- 1.760 ppm DATA CS_STAT_INFO CB RMS: 3.289 ppm Count: 141 Average Difference: 2.110 +/- 2.531 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 148 Average Difference: 0.020 +/- 0.745 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.633 -0.293 RESID 3 (S): C 172.158 172.158 174.273 -2.115 RESID 3 (S): CA 55.596 55.596 57.758 -2.162 RESID 3 (S): CB 61.140 61.140 64.281 -3.141 RESID 4 (G): N 110.700 110.700 113.748 -3.048 RESID 4 (G): C 171.344 171.344 173.763 -2.419 RESID 4 (G): CA 42.540 42.540 44.944 -2.405 RESID 4 (G): H 8.419 8.419 8.466 -0.047 RESID 5 (H): N 118.750 118.750 121.749 -2.999 RESID 5 (H): HA 4.496 4.496 4.463 0.033 RESID 5 (H): C 173.122 173.122 175.388 -2.266 RESID 5 (H): CA 53.449 53.449 57.148 -3.699 RESID 5 (H): CB 27.900 27.900 30.297 -2.397 RESID 5 (H): H 8.310 8.310 8.294 0.016 RESID 6 (G): N 110.625 110.625 111.227 -0.602 RESID 6 (G): C 171.322 171.322 173.507 -2.185 RESID 6 (G): CA 42.572 42.572 44.368 -1.796 RESID 6 (G): H 8.414 8.414 8.359 0.055 RESID 7 (C): N 118.533 118.533 120.657 -2.124 RESID 7 (C): HA 4.569 4.569 4.722 -0.153 RESID 7 (C): C 171.313 171.313 174.256 -2.943 RESID 7 (C): CA 53.315 53.315 58.388 -5.073 RESID 7 (C): CB 42.748 42.748 27.480 15.268 RESID 7 (C): H 8.322 8.322 8.357 -0.035 RESID 8 (S): N 118.750 118.750 115.455 3.295 RESID 8 (S): HA 4.120 4.120 4.755 -0.635 RESID 8 (S): C 170.189 170.189 173.608 -3.419 RESID 8 (S): CA 54.031 54.031 57.224 -3.193 RESID 8 (S): CB 60.184 60.184 63.833 -3.649 RESID 8 (S): H 8.726 8.726 7.586 1.140 RESID 9 (E): N 122.438 122.438 124.677 -2.239 RESID 9 (E): HA 4.389 4.389 4.869 -0.480 RESID 9 (E): CA 50.860 50.860 53.409 -2.549 RESID 9 (E): CB 27.660 27.660 30.239 -2.579 RESID 9 (E): H 8.372 8.372 8.816 -0.444 RESID 10 (P): HA 4.560 4.560 4.477 0.083 RESID 10 (P): C 175.797 175.797 176.386 -0.589 RESID 10 (P): CA 59.984 59.984 62.791 -2.807 RESID 10 (P): CB 30.041 30.041 32.894 -2.853 RESID 11 (L): N 121.877 121.877 112.017 9.860 RESID 11 (L): HA 4.169 4.169 4.769 -0.600 RESID 11 (L): C 173.756 173.756 177.565 -3.809 RESID 11 (L): CA 52.713 52.713 54.575 -1.862 RESID 11 (L): CB 39.091 39.091 42.809 -3.718 RESID 11 (L): H 8.798 8.798 8.188 0.610 RESID 12 (G): N 102.751 102.751 106.288 -3.537 RESID 12 (G): C 172.634 172.634 174.310 -1.676 RESID 12 (G): CA 43.997 43.997 45.791 -1.794 RESID 12 (G): H 7.048 7.048 7.957 -0.909 RESID 13 (L): N 124.313 124.313 119.016 5.297 RESID 13 (L): HA 4.287 4.287 4.610 -0.323 RESID 13 (L): C 177.327 177.327 176.519 0.808 RESID 13 (L): CA 54.623 54.623 55.627 -1.004 RESID 13 (L): CB 37.747 37.747 43.229 -5.482 RESID 13 (L): H 9.924 9.924 8.100 1.824 RESID 14 (K): N 122.116 122.116 119.871 2.245 RESID 14 (K): HA 3.884 3.884 4.389 -0.505 RESID 14 (K): C 175.020 175.020 177.223 -2.203 RESID 14 (K): CA 57.131 57.131 56.998 0.133 RESID 14 (K): CB 30.178 30.178 33.559 -3.381 RESID 14 (K): H 9.345 9.345 8.053 1.292 RESID 15 (N): N 112.751 112.751 115.798 -3.047 RESID 15 (N): HA 4.491 4.491 4.858 -0.367 RESID 15 (N): C 172.704 172.704 175.897 -3.193 RESID 15 (N): CA 48.998 48.998 53.564 -4.566 RESID 15 (N): CB 34.622 34.622 39.857 -5.235 RESID 15 (N): H 8.443 8.443 8.590 -0.147 RESID 16 (N): N 109.313 109.313 118.522 -9.209 RESID 16 (N): HA 4.188 4.188 4.595 -0.407 RESID 16 (N): C 171.562 171.562 174.954 -3.392 RESID 16 (N): CA 49.103 49.103 54.692 -5.589 RESID 16 (N): CB 34.622 34.622 38.991 -4.369 RESID 16 (N): H 7.294 7.294 8.427 -1.133 RESID 17 (T): N 112.438 112.438 112.201 0.237 RESID 17 (T): HA 4.084 4.084 4.195 -0.111 RESID 17 (T): C 174.861 174.861 173.501 1.360 RESID 17 (T): CA 62.123 62.123 62.453 -0.330 RESID 17 (T): CB 66.498 66.498 67.953 -1.455 RESID 17 (T): H 8.265 8.265 7.967 0.298 RESID 18 (I): N 124.313 124.313 121.207 3.106 RESID 18 (I): HA 4.187 4.187 4.430 -0.243 RESID 18 (I): CA 54.910 54.910 57.483 -2.573 RESID 18 (I): CB 34.970 34.970 37.386 -2.416 RESID 18 (I): H 7.719 7.719 7.993 -0.274 RESID 19 (P): HA 4.488 4.488 4.711 -0.223 RESID 19 (P): C 174.187 174.187 177.129 -2.942 RESID 19 (P): CA 59.682 59.682 62.664 -2.982 RESID 19 (P): CB 30.300 30.300 32.393 -2.093 RESID 20 (D): N 120.875 120.875 116.411 4.464 RESID 20 (D): HA 4.014 4.014 4.754 -0.740 RESID 20 (D): C 175.085 175.085 178.373 -3.288 RESID 20 (D): CA 55.248 55.248 56.114 -0.866 RESID 20 (D): CB 37.747 37.747 40.166 -2.419 RESID 20 (D): H 8.634 8.634 8.698 -0.064 RESID 21 (S): N 110.286 110.286 115.351 -5.065 RESID 21 (S): HA 4.066 4.066 4.130 -0.064 RESID 21 (S): C 173.079 173.079 175.456 -2.377 RESID 21 (S): CA 57.230 57.230 60.383 -3.153 RESID 21 (S): CB 59.603 59.603 62.894 -3.291 RESID 21 (S): H 8.031 8.031 8.214 -0.183 RESID 22 (Q): N 119.938 119.938 117.776 2.162 RESID 22 (Q): HA 4.364 4.364 4.282 0.082 RESID 22 (Q): C 172.098 172.098 176.233 -4.135 RESID 22 (Q): CA 53.998 53.998 57.278 -3.280 RESID 22 (Q): CB 26.110 26.110 28.980 -2.870 RESID 22 (Q): H 7.678 7.678 7.415 0.263 RESID 23 (M): N 121.500 121.500 119.610 1.890 RESID 23 (M): HA 5.302 5.302 4.360 0.942 RESID 23 (M): C 170.918 170.918 174.923 -4.005 RESID 23 (M): CA 52.871 52.871 55.769 -2.898 RESID 23 (M): CB 31.500 31.500 34.894 -3.394 RESID 23 (M): H 7.883 7.883 7.338 0.545 RESID 24 (S): N 115.858 115.858 116.888 -1.030 RESID 24 (S): HA 4.623 4.623 4.669 -0.046 RESID 24 (S): C 173.500 173.500 172.174 1.326 RESID 24 (S): CA 54.611 54.611 58.078 -3.467 RESID 24 (S): CB 63.620 63.620 65.433 -1.812 RESID 24 (S): H 9.217 9.217 8.581 0.636 RESID 25 (A): N 118.063 118.063 127.084 -9.021 RESID 25 (A): HA 4.480 4.480 4.914 -0.434 RESID 25 (A): C 173.750 173.750 177.216 -3.466 RESID 25 (A): CA 48.998 48.998 49.898 -0.900 RESID 25 (A): CB 22.121 22.121 21.888 0.233 RESID 25 (A): H 8.414 8.414 8.196 0.218 RESID 26 (S): N 115.209 115.209 114.438 0.771 RESID 26 (S): HA 5.650 5.650 4.202 1.448 RESID 26 (S): C 172.409 172.409 174.740 -2.331 RESID 26 (S): CA 57.180 57.180 61.570 -4.390 RESID 26 (S): CB 63.080 63.080 63.200 -0.119 RESID 26 (S): H 7.323 7.323 8.461 -1.138 RESID 27 (S): N 112.444 112.444 111.189 1.255 RESID 27 (S): HA 4.492 4.492 4.738 -0.246 RESID 27 (S): C 169.771 169.771 172.448 -2.677 RESID 27 (S): CA 55.860 55.860 57.917 -2.057 RESID 27 (S): CB 61.049 61.049 65.947 -4.898 RESID 27 (S): H 7.521 7.521 8.052 -0.531 RESID 28 (S): N 111.275 111.275 114.561 -3.286 RESID 28 (S): HA 5.231 5.231 4.933 0.298 RESID 28 (S): C 169.778 169.778 173.903 -4.125 RESID 28 (S): CA 55.940 55.940 56.685 -0.745 RESID 28 (S): CB 63.580 63.580 65.946 -2.366 RESID 28 (S): H 8.603 8.603 8.174 0.429 RESID 29 (Y): N 126.113 126.113 121.739 4.374 RESID 29 (Y): HA 4.126 4.126 4.107 0.019 RESID 29 (Y): C 170.819 170.819 176.145 -5.326 RESID 29 (Y): CA 55.030 55.030 60.419 -5.389 RESID 29 (Y): CB 37.430 37.430 38.546 -1.116 RESID 29 (Y): H 8.348 8.348 8.365 -0.017 RESID 30 (K): N 126.567 126.567 119.152 7.415 RESID 30 (K): HA 4.297 4.297 3.983 0.314 RESID 30 (K): CA 51.700 51.700 57.006 -5.306 RESID 30 (K): CB 30.900 30.900 32.362 -1.462 RESID 30 (K): H 7.681 7.681 7.643 0.038 RESID 36 (A): HA 4.179 4.179 4.088 0.091 RESID 36 (A): C 175.027 175.027 176.242 -1.215 RESID 36 (A): CA 50.873 50.873 52.363 -1.490 RESID 36 (A): CB 15.871 15.871 19.111 -3.240 RESID 37 (F): N 117.750 117.750 117.387 0.363 RESID 37 (F): HA 4.683 4.683 4.097 0.586 RESID 37 (F): C 171.796 171.796 175.078 -3.282 RESID 37 (F): CA 52.425 52.425 57.646 -5.221 RESID 37 (F): CB 36.420 36.420 36.314 0.106 RESID 37 (F): H 7.773 7.773 8.060 -0.287 RESID 38 (G): N 103.376 103.376 106.586 -3.210 RESID 38 (G): C 170.875 170.875 173.238 -2.363 RESID 38 (G): CA 42.122 42.122 44.573 -2.451 RESID 38 (G): H 6.889 6.889 7.802 -0.913 RESID 39 (W): N 120.563 120.563 120.645 -0.082 RESID 39 (W): HA 4.493 4.493 5.170 -0.677 RESID 39 (W): CA 53.373 53.373 57.265 -3.892 RESID 39 (W): CB 27.747 27.747 29.451 -1.704 RESID 39 (W): H 8.014 8.014 8.092 -0.078 RESID 41 (P): HA 4.095 4.095 4.754 -0.659 RESID 41 (P): C 175.123 175.123 176.014 -0.891 RESID 41 (P): CA 62.474 62.474 63.282 -0.808 RESID 41 (P): CB 28.530 28.530 32.623 -4.093 RESID 42 (H): N 107.438 107.438 115.664 -8.226 RESID 42 (H): HA 5.363 5.363 4.287 1.076 RESID 42 (H): C 172.797 172.797 174.439 -1.642 RESID 42 (H): CA 54.623 54.623 55.949 -1.326 RESID 42 (H): CB 26.496 26.496 29.341 -2.845 RESID 42 (H): H 7.095 7.095 8.604 -1.509 RESID 43 (L): N 119.077 119.077 120.863 -1.786 RESID 43 (L): HA 4.124 4.124 4.564 -0.440 RESID 43 (L): C 177.068 177.068 178.576 -1.508 RESID 43 (L): CA 51.500 51.500 55.680 -4.180 RESID 43 (L): CB 38.010 38.010 41.348 -3.338 RESID 43 (L): H 7.362 7.362 8.488 -1.126 RESID 44 (G): N 109.626 109.626 108.723 0.903 RESID 44 (G): C 171.943 171.943 174.289 -2.346 RESID 44 (G): CA 46.497 46.497 45.972 0.525 RESID 44 (G): H 8.259 8.259 8.483 -0.224 RESID 45 (R): N 123.688 123.688 118.470 5.218 RESID 45 (R): HA 4.648 4.648 4.000 0.648 RESID 45 (R): C 172.685 172.685 175.524 -2.839 RESID 45 (R): CA 51.878 51.878 56.130 -4.252 RESID 45 (R): CB 31.146 31.146 30.451 0.695 RESID 45 (R): H 8.346 8.346 7.536 0.810 RESID 46 (L): N 125.010 125.010 122.118 2.892 RESID 46 (L): HA 3.546 3.546 4.196 -0.650 RESID 46 (L): C 172.320 172.320 177.542 -5.222 RESID 46 (L): CA 53.212 53.212 55.660 -2.448 RESID 46 (L): CB 41.790 41.790 42.873 -1.083 RESID 46 (L): H 7.469 7.469 8.440 -0.971 RESID 47 (D): N 119.625 119.625 118.951 0.674 RESID 47 (D): HA 4.250 4.250 4.332 -0.082 RESID 47 (D): C 173.206 173.206 175.116 -1.910 RESID 47 (D): CA 53.373 53.373 54.770 -1.397 RESID 47 (D): CB 36.496 36.496 39.939 -3.443 RESID 47 (D): H 10.297 10.297 8.701 1.596 RESID 48 (N): N 119.313 119.313 116.083 3.230 RESID 48 (N): HA 4.606 4.606 4.493 0.113 RESID 48 (N): C 173.770 173.770 176.723 -2.953 RESID 48 (N): CA 52.123 52.123 53.940 -1.817 RESID 48 (N): CB 34.622 34.622 38.660 -4.038 RESID 48 (N): H 8.217 8.217 8.295 -0.078 RESID 49 (Q): N 124.313 124.313 123.013 1.300 RESID 49 (Q): HA 4.638 4.638 4.219 0.419 RESID 49 (Q): C 172.453 172.453 176.357 -3.904 RESID 49 (Q): CA 51.498 51.498 56.904 -5.406 RESID 49 (Q): CB 28.997 28.997 28.317 0.680 RESID 49 (Q): H 8.295 8.295 8.596 -0.301 RESID 50 (G): N 108.063 108.063 109.749 -1.686 RESID 50 (G): C 169.975 169.975 175.013 -5.038 RESID 50 (G): CA 40.872 40.872 45.565 -4.693 RESID 50 (G): H 8.043 8.043 8.282 -0.239 RESID 51 (K): N 119.219 119.219 117.586 1.633 RESID 51 (K): HA 3.785 3.785 4.484 -0.699 RESID 51 (K): C 174.102 174.102 177.300 -3.198 RESID 51 (K): CA 56.329 56.329 56.363 -0.034 RESID 51 (K): CB 29.670 29.670 32.115 -2.445 RESID 51 (K): H 8.073 8.073 8.166 -0.093 RESID 52 (I): N 116.500 116.500 121.502 -5.002 RESID 52 (I): HA 2.700 2.700 3.785 -1.085 RESID 52 (I): C 173.399 173.399 176.291 -2.892 RESID 52 (I): CA 58.373 58.373 63.154 -4.781 RESID 52 (I): CB 33.997 33.997 37.744 -3.747 RESID 52 (I): H 7.254 7.254 7.985 -0.731 RESID 53 (N): N 124.000 124.000 116.927 7.073 RESID 53 (N): HA 4.414 4.414 4.598 -0.184 RESID 53 (N): C 167.748 167.748 173.428 -5.680 RESID 53 (N): CA 49.623 49.623 53.734 -4.111 RESID 53 (N): CB 35.247 35.247 38.002 -2.755 RESID 53 (N): H 7.006 7.006 8.368 -1.362 RESID 54 (A): N 115.563 115.563 117.503 -1.940 RESID 54 (A): HA 4.543 4.543 4.434 0.109 RESID 54 (A): C 171.262 171.262 175.292 -4.030 RESID 54 (A): CA 47.747 47.747 51.483 -3.736 RESID 54 (A): CB 20.871 20.871 21.462 -0.591 RESID 54 (A): H 6.848 6.848 7.667 -0.819 RESID 55 (W): N 116.500 116.500 125.402 -8.902 RESID 55 (W): HA 4.780 4.780 4.840 -0.060 RESID 55 (W): C 174.076 174.076 174.658 -0.582 RESID 55 (W): CA 53.373 53.373 57.642 -4.269 RESID 55 (W): CB 26.496 26.496 31.199 -4.703 RESID 55 (W): H 7.579 7.579 8.646 -1.067 RESID 56 (T): N 124.938 124.938 122.082 2.856 RESID 56 (T): HA 4.751 4.751 5.057 -0.306 RESID 56 (T): C 169.682 169.682 172.910 -3.228 RESID 56 (T): CA 56.498 56.498 59.598 -3.100 RESID 56 (T): CB 69.624 69.624 71.425 -1.801 RESID 56 (T): H 7.493 7.493 7.545 -0.052 RESID 57 (A): N 126.813 126.813 123.736 3.077 RESID 57 (A): HA 3.680 3.680 4.588 -0.908 RESID 57 (A): C 175.139 175.139 176.209 -1.070 RESID 57 (A): CA 48.373 48.373 48.987 -0.614 RESID 57 (A): CB 16.496 16.496 20.860 -4.364 RESID 57 (A): H 6.501 6.501 7.761 -1.260 RESID 58 (Q): N 121.188 121.188 118.235 2.953 RESID 58 (Q): HA 4.639 4.639 4.400 0.239 RESID 58 (Q): C 172.093 172.093 176.774 -4.681 RESID 58 (Q): CA 56.720 56.720 57.222 -0.502 RESID 58 (Q): CB 26.140 26.140 30.470 -4.330 RESID 58 (Q): H 8.608 8.608 8.405 0.203 RESID 59 (S): N 109.483 109.483 115.189 -5.706 RESID 59 (S): HA 4.285 4.285 4.237 0.049 RESID 59 (S): C 171.207 171.207 173.869 -2.662 RESID 59 (S): CA 52.930 52.930 60.269 -7.339 RESID 59 (S): CB 63.130 63.130 63.852 -0.722 RESID 59 (S): H 6.743 6.743 7.787 -1.044 RESID 60 (N): N 119.313 119.313 115.962 3.351 RESID 60 (N): HA 3.983 3.983 3.997 -0.014 RESID 60 (N): C 170.818 170.818 173.717 -2.899 RESID 60 (N): CA 47.747 47.747 53.778 -6.031 RESID 60 (N): CB 33.997 33.997 36.407 -2.410 RESID 60 (N): H 8.145 8.145 8.399 -0.254 RESID 61 (S): N 117.331 117.331 112.761 4.570 RESID 61 (S): HA 4.581 4.581 4.316 0.265 RESID 61 (S): C 169.688 169.688 173.699 -4.011 RESID 61 (S): CA 54.030 54.030 57.539 -3.509 RESID 61 (S): CB 62.306 62.306 64.294 -1.988 RESID 61 (S): H 6.349 6.349 7.459 -1.110 RESID 62 (A): N 123.063 123.063 122.312 0.751 RESID 62 (A): HA 4.625 4.625 3.818 0.807 RESID 62 (A): C 175.129 175.129 177.492 -2.363 RESID 62 (A): CA 50.248 50.248 54.404 -4.156 RESID 62 (A): CB 15.871 15.871 16.768 -0.897 RESID 62 (A): H 8.812 8.812 7.309 1.503 RESID 63 (K): N 117.895 117.895 119.942 -2.047 RESID 63 (K): HA 4.467 4.467 4.110 0.357 RESID 63 (K): C 173.977 173.977 177.056 -3.079 RESID 63 (K): CA 53.351 53.351 57.994 -4.643 RESID 63 (K): CB 29.777 29.777 32.359 -2.582 RESID 63 (K): H 8.107 8.107 7.763 0.344 RESID 64 (E): N 119.625 119.625 118.353 1.272 RESID 64 (E): HA 4.350 4.350 3.629 0.721 RESID 64 (E): CA 52.410 52.410 57.206 -4.796 RESID 64 (E): CB 27.230 27.230 29.851 -2.621 RESID 64 (E): H 7.389 7.389 7.922 -0.533 RESID 65 (W): N 111.188 111.188 121.823 -10.635 RESID 65 (W): HA 5.004 5.004 5.062 -0.058 RESID 65 (W): C 169.955 169.955 173.811 -3.856 RESID 65 (W): CA 53.373 53.373 53.926 -0.553 RESID 65 (W): CB 28.372 28.372 31.826 -3.454 RESID 65 (W): H 8.747 8.747 7.131 1.616 RESID 66 (L): N 119.000 119.000 124.290 -5.290 RESID 66 (L): HA 4.184 4.184 4.571 -0.387 RESID 66 (L): C 171.627 171.627 174.576 -2.949 RESID 66 (L): CA 50.880 50.880 53.438 -2.558 RESID 66 (L): CB 42.040 42.040 45.062 -3.022 RESID 66 (L): H 7.322 7.322 8.671 -1.349 RESID 67 (Q): N 126.813 126.813 125.627 1.186 RESID 67 (Q): HA 5.473 5.473 4.906 0.567 RESID 67 (Q): C 170.955 170.955 173.700 -2.745 RESID 67 (Q): CA 51.498 51.498 52.882 -1.384 RESID 67 (Q): CB 31.450 31.450 32.452 -1.002 RESID 67 (Q): H 9.649 9.649 9.053 0.596 RESID 68 (V): N 123.688 123.688 122.555 1.133 RESID 68 (V): HA 4.553 4.553 4.817 -0.265 RESID 68 (V): C 171.409 171.409 174.440 -3.031 RESID 68 (V): CA 58.373 58.373 60.503 -2.130 RESID 68 (V): CB 33.372 33.372 33.181 0.191 RESID 68 (V): H 9.274 9.274 8.414 0.860 RESID 69 (D): N 125.563 125.563 126.809 -1.246 RESID 69 (D): HA 4.728 4.728 5.123 -0.395 RESID 69 (D): C 173.626 173.626 174.809 -1.183 RESID 69 (D): CA 49.523 49.523 53.110 -3.587 RESID 69 (D): CB 39.057 39.057 42.672 -3.615 RESID 69 (D): H 8.697 8.697 8.676 0.021 RESID 70 (L): N 124.313 124.313 124.771 -0.458 RESID 70 (L): HA 3.995 3.995 4.445 -0.450 RESID 70 (L): C 176.284 176.284 178.384 -2.100 RESID 70 (L): CA 53.360 53.360 54.980 -1.620 RESID 70 (L): CB 38.995 38.995 43.197 -4.202 RESID 70 (L): H 9.392 9.392 8.876 0.516 RESID 71 (G): N 111.501 111.501 107.267 4.234 RESID 71 (G): C 169.373 169.373 175.261 -5.888 RESID 71 (G): CA 42.747 42.747 46.492 -3.745 RESID 71 (G): H 9.004 9.004 7.927 1.077 RESID 72 (T): N 112.126 112.126 113.879 -1.753 RESID 72 (T): HA 4.165 4.165 4.310 -0.145 RESID 72 (T): C 168.700 168.700 174.042 -5.342 RESID 72 (T): CA 56.498 56.498 61.218 -4.720 RESID 72 (T): CB 66.498 66.498 69.566 -3.067 RESID 72 (T): H 7.314 7.314 7.811 -0.497 RESID 73 (Q): N 120.250 120.250 118.904 1.346 RESID 73 (Q): HA 3.844 3.844 4.176 -0.332 RESID 73 (Q): C 172.891 172.891 174.437 -1.546 RESID 73 (Q): CA 53.998 53.998 57.016 -3.018 RESID 73 (Q): CB 26.496 26.496 28.052 -1.556 RESID 73 (Q): H 7.837 7.837 8.128 -0.291 RESID 74 (R): N 124.313 124.313 122.200 2.113 RESID 74 (R): HA 4.627 4.627 4.752 -0.125 RESID 74 (R): C 171.255 171.255 175.385 -4.130 RESID 74 (R): CA 50.248 50.248 53.927 -3.679 RESID 74 (R): CB 30.872 30.872 33.104 -2.232 RESID 74 (R): H 8.445 8.445 8.149 0.296 RESID 75 (Q): N 121.188 121.188 124.133 -2.945 RESID 75 (Q): HA 4.643 4.643 4.707 -0.064 RESID 75 (Q): C 171.250 171.250 175.640 -4.390 RESID 75 (Q): CA 53.141 53.141 55.564 -2.423 RESID 75 (Q): CB 26.549 26.549 29.359 -2.810 RESID 75 (Q): H 8.554 8.554 8.706 -0.152 RESID 76 (V): N 130.250 130.250 121.574 8.676 RESID 76 (V): HA 4.254 4.254 4.643 -0.389 RESID 76 (V): C 172.746 172.746 175.388 -2.642 RESID 76 (V): CA 60.248 60.248 60.214 0.034 RESID 76 (V): CB 28.997 28.997 33.303 -4.306 RESID 76 (V): H 8.880 8.880 8.928 -0.048 RESID 77 (T): N 113.376 113.376 116.003 -2.627 RESID 77 (T): HA 4.386 4.386 4.690 -0.304 RESID 77 (T): C 172.844 172.844 173.871 -1.027 RESID 77 (T): CA 58.373 58.373 61.441 -3.068 RESID 77 (T): CB 67.748 67.748 69.349 -1.601 RESID 77 (T): H 9.274 9.274 9.112 0.162 RESID 78 (G): N 110.563 110.563 108.679 1.884 RESID 78 (G): C 168.437 168.437 171.704 -3.267 RESID 78 (G): CA 43.372 43.372 45.896 -2.524 RESID 78 (G): H 7.637 7.637 7.655 -0.018 RESID 79 (I): N 117.729 117.729 115.313 2.416 RESID 79 (I): HA 4.807 4.807 5.355 -0.548 RESID 79 (I): C 168.322 168.322 173.502 -5.180 RESID 79 (I): CA 56.969 56.969 59.593 -2.623 RESID 79 (I): CB 39.529 39.529 42.703 -3.174 RESID 79 (I): H 8.401 8.401 8.790 -0.389 RESID 80 (I): N 124.625 124.625 119.778 4.847 RESID 80 (I): HA 5.065 5.065 5.001 0.064 RESID 80 (I): C 172.553 172.553 173.720 -1.167 RESID 80 (I): CA 57.123 57.123 60.285 -3.162 RESID 80 (I): CB 38.372 38.372 42.431 -4.059 RESID 80 (I): H 8.599 8.599 8.729 -0.130 RESID 81 (T): N 112.126 112.126 123.139 -11.013 RESID 81 (T): HA 5.563 5.563 5.427 0.136 RESID 81 (T): C 171.547 171.547 172.833 -1.286 RESID 81 (T): CA 57.123 57.123 60.928 -3.805 RESID 81 (T): CB 70.249 70.249 71.775 -1.526 RESID 81 (T): H 8.116 8.116 8.452 -0.336 RESID 82 (Q): N 124.313 124.313 123.940 0.373 RESID 82 (Q): HA 4.738 4.738 4.754 -0.016 RESID 82 (Q): C 173.459 173.459 173.931 -0.472 RESID 82 (Q): CA 51.840 51.840 54.909 -3.069 RESID 82 (Q): CB 33.430 33.430 34.189 -0.759 RESID 82 (Q): H 8.833 8.833 8.519 0.314 RESID 83 (G): N 112.703 112.703 109.002 3.701 RESID 83 (G): C 170.042 170.042 172.612 -2.570 RESID 83 (G): CA 41.939 41.939 43.937 -1.998 RESID 83 (G): H 8.898 8.898 8.719 0.179 RESID 84 (A): N 119.938 119.938 119.923 0.015 RESID 84 (A): HA 4.619 4.619 4.780 -0.161 RESID 84 (A): C 171.587 171.587 174.812 -3.225 RESID 84 (A): CA 50.248 50.248 51.296 -1.048 RESID 84 (A): CB 18.371 18.371 21.796 -3.425 RESID 84 (A): H 9.176 9.176 8.188 0.988 RESID 85 (R): N 118.063 118.063 116.656 1.407 RESID 85 (R): HA 5.149 5.149 4.655 0.494 RESID 85 (R): C 171.346 171.346 174.166 -2.820 RESID 85 (R): CA 52.123 52.123 55.006 -2.883 RESID 85 (R): CB 31.497 31.497 32.538 -1.042 RESID 85 (R): H 8.219 8.219 8.378 -0.159 RESID 86 (D): N 123.688 123.688 118.815 4.873 RESID 86 (D): HA 4.930 4.930 4.682 0.248 RESID 86 (D): C 173.298 173.298 176.108 -2.810 RESID 86 (D): CA 50.248 50.248 54.890 -4.642 RESID 86 (D): CB 39.622 39.622 41.327 -1.705 RESID 86 (D): H 8.325 8.325 8.389 -0.064 RESID 87 (F): N 125.563 125.563 111.154 14.409 RESID 87 (F): HA 3.917 3.917 4.765 -0.848 RESID 87 (F): C 172.922 172.922 175.616 -2.694 RESID 87 (F): CA 57.123 57.123 59.130 -2.007 RESID 87 (F): CB 33.997 33.997 39.287 -5.290 RESID 87 (F): H 8.835 8.835 7.704 1.131 RESID 88 (G): N 104.822 104.822 107.396 -2.574 RESID 88 (G): C 168.629 168.629 174.589 -5.960 RESID 88 (G): CA 42.480 42.480 45.846 -3.366 RESID 88 (G): H 8.333 8.333 7.885 0.448 RESID 89 (H): N 119.318 119.318 122.176 -2.858 RESID 89 (H): HA 4.684 4.684 4.626 0.058 RESID 89 (H): C 171.863 171.863 174.186 -2.323 RESID 89 (H): CA 52.883 52.883 54.160 -1.278 RESID 89 (H): CB 27.840 27.840 28.440 -0.600 RESID 89 (H): H 8.020 8.020 8.319 -0.299 RESID 90 (I): N 119.318 119.318 120.797 -1.479 RESID 90 (I): HA 3.883 3.883 3.699 0.184 RESID 90 (I): C 172.641 172.641 175.808 -3.167 RESID 90 (I): CA 60.214 60.214 62.985 -2.771 RESID 90 (I): CB 35.531 35.531 37.396 -1.865 RESID 90 (I): H 9.123 9.123 7.547 1.576 RESID 91 (Q): N 126.188 126.188 124.514 1.674 RESID 91 (Q): HA 5.230 5.230 5.005 0.225 RESID 91 (Q): C 170.761 170.761 175.418 -4.657 RESID 91 (Q): CA 51.251 51.251 53.456 -2.205 RESID 91 (Q): CB 29.010 29.010 30.752 -1.742 RESID 91 (Q): H 8.569 8.569 8.077 0.492 RESID 92 (Y): N 114.001 114.001 113.721 0.280 RESID 92 (Y): HA 5.207 5.207 4.774 0.433 RESID 92 (Y): C 170.556 170.556 173.373 -2.817 RESID 92 (Y): CA 53.998 53.998 57.393 -3.395 RESID 92 (Y): CB 35.872 35.872 39.763 -3.891 RESID 92 (Y): H 7.808 7.808 8.450 -0.642 RESID 93 (V): N 121.500 121.500 122.186 -0.686 RESID 93 (V): HA 4.291 4.291 4.161 0.130 RESID 93 (V): C 171.985 171.985 174.965 -2.980 RESID 93 (V): CA 61.498 61.498 61.553 -0.055 RESID 93 (V): CB 29.622 29.622 32.700 -3.078 RESID 93 (V): H 10.249 10.249 8.506 1.743 RESID 94 (A): N 133.375 133.375 129.279 4.096 RESID 94 (A): HA 5.049 5.049 4.805 0.244 RESID 94 (A): C 176.128 176.128 177.451 -1.323 RESID 94 (A): CA 49.623 49.623 53.035 -3.412 RESID 94 (A): CB 17.121 17.121 20.884 -3.763 RESID 94 (A): H 9.007 9.007 8.977 0.030 RESID 95 (S): N 113.404 113.404 114.877 -1.473 RESID 95 (S): HA 5.243 5.243 5.552 -0.309 RESID 95 (S): C 170.956 170.956 173.496 -2.540 RESID 95 (S): CA 55.936 55.936 56.911 -0.975 RESID 95 (S): CB 61.880 61.880 64.486 -2.606 RESID 95 (S): H 8.130 8.130 7.947 0.183 RESID 96 (Y): N 117.750 117.750 119.594 -1.844 RESID 96 (Y): HA 5.427 5.427 5.061 0.366 RESID 96 (Y): C 169.423 169.423 172.967 -3.544 RESID 96 (Y): CA 54.735 54.735 56.975 -2.240 RESID 96 (Y): CB 37.570 37.570 40.144 -2.574 RESID 96 (Y): H 8.421 8.421 8.643 -0.222 RESID 97 (K): N 119.641 119.641 122.860 -3.219 RESID 97 (K): HA 5.311 5.311 4.662 0.649 RESID 97 (K): C 172.713 172.713 174.181 -1.468 RESID 97 (K): CA 52.245 52.245 55.027 -2.782 RESID 97 (K): CB 34.100 34.100 35.495 -1.395 RESID 97 (K): H 9.256 9.256 8.535 0.721 RESID 98 (V): N 121.813 121.813 126.599 -4.786 RESID 98 (V): HA 5.063 5.063 4.711 0.352 RESID 98 (V): C 170.680 170.680 173.473 -2.793 RESID 98 (V): CA 58.998 58.998 60.193 -1.195 RESID 98 (V): CB 32.747 32.747 33.735 -0.988 RESID 98 (V): H 9.971 9.971 8.671 1.300 RESID 99 (A): N 126.813 126.813 130.858 -4.045 RESID 99 (A): HA 5.654 5.654 5.116 0.538 RESID 99 (A): C 173.000 173.000 175.481 -2.481 RESID 99 (A): CA 46.497 46.497 49.824 -3.327 RESID 99 (A): CB 21.496 21.496 22.652 -1.156 RESID 99 (A): H 9.149 9.149 8.892 0.257 RESID 100 (H): N 116.813 116.813 119.808 -2.995 RESID 100 (H): HA 5.894 5.894 4.790 1.104 RESID 100 (H): C 170.442 170.442 173.948 -3.506 RESID 100 (H): CA 51.498 51.498 54.726 -3.228 RESID 100 (H): CB 30.872 30.872 33.557 -2.685 RESID 100 (H): H 9.177 9.177 8.810 0.367 RESID 101 (S): N 112.837 112.837 117.581 -4.744 RESID 101 (S): HA 4.716 4.716 5.541 -0.825 RESID 101 (S): C 171.390 171.390 174.580 -3.190 RESID 101 (S): CA 54.580 54.580 55.590 -1.010 RESID 101 (S): CB 61.560 61.560 66.176 -4.616 RESID 101 (S): H 8.715 8.715 8.718 -0.003 RESID 102 (D): N 126.188 126.188 125.827 0.361 RESID 102 (D): HA 5.124 5.124 4.755 0.369 RESID 102 (D): C 173.389 173.389 176.379 -2.990 RESID 102 (D): CA 52.941 52.941 55.882 -2.941 RESID 102 (D): CB 39.625 39.625 41.169 -1.544 RESID 102 (D): H 9.113 9.113 8.688 0.425 RESID 103 (D): N 117.555 117.555 119.868 -2.313 RESID 103 (D): HA 4.685 4.685 4.733 -0.048 RESID 103 (D): C 174.017 174.017 177.098 -3.081 RESID 103 (D): CA 50.520 50.520 55.238 -4.718 RESID 103 (D): CB 39.240 39.240 42.241 -3.001 RESID 103 (D): H 7.977 7.977 8.534 -0.557 RESID 104 (G): N 112.126 112.126 107.948 4.178 RESID 104 (G): C 169.676 169.676 175.352 -5.676 RESID 104 (G): CA 41.497 41.497 45.669 -4.172 RESID 104 (G): H 8.199 8.199 8.449 -0.250 RESID 105 (V): N 121.188 121.188 120.330 0.858 RESID 105 (V): HA 3.783 3.783 4.252 -0.469 RESID 105 (V): C 172.402 172.402 174.866 -2.464 RESID 105 (V): CA 60.873 60.873 63.711 -2.838 RESID 105 (V): CB 31.497 31.497 31.990 -0.493 RESID 105 (V): H 7.968 7.968 7.982 -0.014 RESID 106 (Q): N 120.875 120.875 121.242 -0.367 RESID 106 (Q): HA 4.382 4.382 4.140 0.242 RESID 106 (Q): C 173.365 173.365 174.696 -1.331 RESID 106 (Q): CA 51.797 51.797 54.998 -3.201 RESID 106 (Q): CB 26.496 26.496 27.992 -1.496 RESID 106 (Q): H 8.891 8.891 8.020 0.871 RESID 107 (W): N 128.688 128.688 126.628 2.060 RESID 107 (W): HA 4.392 4.392 5.017 -0.625 RESID 107 (W): C 172.642 172.642 176.715 -4.073 RESID 107 (W): CA 54.623 54.623 53.776 0.847 RESID 107 (W): CB 28.997 28.997 28.514 0.483 RESID 107 (W): H 8.938 8.938 8.092 0.846 RESID 108 (T): N 121.500 121.500 121.864 -0.364 RESID 108 (T): HA 4.200 4.200 4.443 -0.243 RESID 108 (T): C 170.541 170.541 174.198 -3.657 RESID 108 (T): CA 58.998 58.998 62.417 -3.419 RESID 108 (T): CB 67.748 67.748 68.966 -1.218 RESID 108 (T): H 8.967 8.967 9.050 -0.083 RESID 109 (V): N 128.063 128.063 122.690 5.373 RESID 109 (V): HA 4.163 4.163 4.265 -0.102 RESID 109 (V): C 173.011 173.011 176.141 -3.130 RESID 109 (V): CA 59.623 59.623 59.541 0.082 RESID 109 (V): CB 28.997 28.997 32.994 -3.997 RESID 109 (V): H 8.720 8.720 8.270 0.450 RESID 110 (Y): N 129.625 129.625 122.264 7.361 RESID 110 (Y): HA 4.134 4.134 4.451 -0.317 RESID 110 (Y): C 172.043 172.043 175.946 -3.903 RESID 110 (Y): CA 57.742 57.742 57.062 0.680 RESID 110 (Y): CB 36.040 36.040 35.692 0.348 RESID 110 (Y): H 9.250 9.250 8.566 0.684 RESID 111 (E): N 128.688 128.688 120.197 8.491 RESID 111 (E): HA 4.582 4.582 4.217 0.365 RESID 111 (E): C 171.799 171.799 176.180 -4.381 RESID 111 (E): CA 51.498 51.498 56.393 -4.895 RESID 111 (E): CB 30.872 30.872 30.458 0.414 RESID 111 (E): H 7.531 7.531 7.966 -0.435 RESID 112 (E): N 116.640 116.640 120.893 -4.253 RESID 112 (E): HA 4.231 4.231 4.283 -0.052 RESID 112 (E): C 173.234 173.234 176.113 -2.879 RESID 112 (E): CA 53.373 53.373 58.066 -4.694 RESID 112 (E): CB 31.497 31.497 30.027 1.470 RESID 112 (E): H 8.032 8.032 8.725 -0.693 RESID 113 (Q): N 120.026 120.026 113.749 6.277 RESID 113 (Q): HA 3.805 3.805 4.440 -0.635 RESID 113 (Q): C 173.764 173.764 174.769 -1.005 RESID 113 (Q): CA 53.756 53.756 55.817 -2.061 RESID 113 (Q): CB 23.750 23.750 29.799 -6.049 RESID 113 (Q): H 9.371 9.371 7.781 1.590 RESID 114 (G): N 104.938 104.938 108.917 -3.979 RESID 114 (G): C 171.267 171.267 175.003 -3.736 RESID 114 (G): CA 42.747 42.747 46.027 -3.280 RESID 114 (G): H 8.749 8.749 8.583 0.166 RESID 115 (S): N 113.391 113.391 116.859 -3.468 RESID 115 (S): HA 4.689 4.689 4.533 0.156 RESID 115 (S): C 170.661 170.661 174.836 -4.175 RESID 115 (S): CA 53.998 53.998 59.193 -5.195 RESID 115 (S): CB 62.940 62.940 63.510 -0.570 RESID 115 (S): H 7.480 7.480 7.989 -0.509 RESID 116 (S): N 118.362 118.362 115.333 3.029 RESID 116 (S): HA 4.127 4.127 4.267 -0.140 RESID 116 (S): C 171.149 171.149 173.431 -2.282 RESID 116 (S): CA 56.520 56.520 58.807 -2.287 RESID 116 (S): CB 60.320 60.320 62.200 -1.880 RESID 116 (S): H 8.617 8.617 8.344 0.273 RESID 117 (K): N 127.630 127.630 120.581 7.049 RESID 117 (K): HA 4.115 4.115 4.435 -0.320 RESID 117 (K): C 171.604 171.604 176.128 -4.524 RESID 117 (K): CA 52.780 52.780 55.534 -2.754 RESID 117 (K): CB 31.100 31.100 34.081 -2.981 RESID 117 (K): H 8.393 8.393 8.048 0.345 RESID 118 (V): N 128.063 128.063 119.193 8.870 RESID 118 (V): HA 4.031 4.031 4.224 -0.193 RESID 118 (V): C 173.267 173.267 175.595 -2.328 RESID 118 (V): CA 58.998 58.998 61.947 -2.949 RESID 118 (V): CB 27.747 27.747 32.690 -4.943 RESID 118 (V): H 8.486 8.486 8.326 0.160 RESID 119 (F): N 128.375 128.375 126.483 1.892 RESID 119 (F): HA 3.955 3.955 4.410 -0.455 RESID 119 (F): C 173.331 173.331 174.835 -1.504 RESID 119 (F): CA 55.873 55.873 58.052 -2.179 RESID 119 (F): CB 36.497 36.497 37.956 -1.459 RESID 119 (F): H 9.197 9.197 8.608 0.589 RESID 120 (Q): N 119.938 119.938 124.228 -4.290 RESID 120 (Q): HA 3.980 3.980 5.253 -1.273 RESID 120 (Q): C 172.287 172.287 175.662 -3.375 RESID 120 (Q): CA 53.373 53.373 54.305 -0.932 RESID 120 (Q): CB 25.871 25.871 31.455 -5.584 RESID 120 (Q): H 8.798 8.798 7.843 0.955 RESID 121 (G): N 112.751 112.751 111.410 1.341 RESID 121 (G): C 169.807 169.807 172.909 -3.102 RESID 121 (G): CA 40.872 40.872 44.657 -3.785 RESID 121 (G): H 7.969 7.969 8.237 -0.268 RESID 122 (N): N 119.938 119.938 122.136 -2.198 RESID 122 (N): HA 4.297 4.297 5.032 -0.735 RESID 122 (N): C 169.146 169.146 175.808 -6.662 RESID 122 (N): CA 53.373 53.373 53.024 0.349 RESID 122 (N): CB 40.872 40.872 40.847 0.025 RESID 122 (N): H 8.279 8.279 8.496 -0.217 RESID 123 (L): N 114.313 114.313 123.250 -8.937 RESID 123 (L): HA 3.848 3.848 4.031 -0.183 RESID 123 (L): C 172.092 172.092 177.365 -5.273 RESID 123 (L): CA 51.498 51.498 56.926 -5.428 RESID 123 (L): CB 41.497 41.497 42.271 -0.774 RESID 123 (L): H 8.416 8.416 8.749 -0.333 RESID 124 (D): N 115.563 115.563 112.148 3.415 RESID 124 (D): HA 3.976 3.976 4.367 -0.391 RESID 124 (D): C 171.626 171.626 174.934 -3.308 RESID 124 (D): CA 50.040 50.040 53.475 -3.435 RESID 124 (D): CB 37.480 37.480 41.518 -4.038 RESID 124 (D): H 6.768 6.768 7.724 -0.956 RESID 125 (N): N 106.813 106.813 118.011 -11.198 RESID 125 (N): HA 4.503 4.503 4.645 -0.142 RESID 125 (N): C 170.395 170.395 175.403 -5.008 RESID 125 (N): CA 52.123 52.123 55.781 -3.658 RESID 125 (N): CB 35.247 35.247 38.615 -3.368 RESID 125 (N): H 8.638 8.638 8.561 0.077 RESID 126 (N): N 113.376 113.376 115.895 -2.519 RESID 126 (N): HA 5.091 5.091 4.649 0.442 RESID 126 (N): C 174.859 174.859 175.673 -0.814 RESID 126 (N): CA 50.248 50.248 54.008 -3.760 RESID 126 (N): CB 39.622 39.622 38.250 1.372 RESID 126 (N): H 7.781 7.781 8.126 -0.345 RESID 127 (S): N 121.403 121.403 117.330 4.073 RESID 127 (S): HA 3.972 3.972 4.389 -0.417 RESID 127 (S): C 171.620 171.620 173.512 -1.892 RESID 127 (S): CA 57.630 57.630 59.605 -1.975 RESID 127 (S): CB 58.515 58.515 63.674 -5.159 RESID 127 (S): H 9.296 9.296 8.058 1.238 RESID 128 (H): N 123.065 123.065 121.802 1.263 RESID 128 (H): HA 4.528 4.528 4.953 -0.425 RESID 128 (H): C 173.986 173.986 175.310 -1.324 RESID 128 (H): CA 52.123 52.123 54.402 -2.279 RESID 128 (H): CB 29.622 29.622 30.811 -1.189 RESID 128 (H): H 9.011 9.011 8.599 0.412 RESID 129 (K): N 122.465 122.465 125.597 -3.132 RESID 129 (K): HA 4.717 4.717 4.381 0.336 RESID 129 (K): C 171.766 171.766 175.008 -3.242 RESID 129 (K): CA 52.172 52.172 54.762 -2.590 RESID 129 (K): CB 31.037 31.037 33.252 -2.215 RESID 129 (K): H 8.282 8.282 8.630 -0.348 RESID 130 (K): N 134.203 134.203 127.350 6.853 RESID 130 (K): HA 5.071 5.071 4.591 0.480 RESID 130 (K): C 172.047 172.047 175.708 -3.661 RESID 130 (K): CA 51.820 51.820 55.942 -4.122 RESID 130 (K): CB 31.150 31.150 33.172 -2.022 RESID 130 (K): H 9.318 9.318 8.139 1.179 RESID 131 (N): N 124.625 124.625 125.792 -1.167 RESID 131 (N): HA 5.062 5.062 4.895 0.167 RESID 131 (N): C 169.738 169.738 174.698 -4.960 RESID 131 (N): CA 49.623 49.623 52.285 -2.662 RESID 131 (N): CB 40.247 40.247 39.855 0.392 RESID 131 (N): H 9.109 9.109 8.747 0.362 RESID 132 (I): N 120.250 120.250 121.136 -0.886 RESID 132 (I): HA 4.181 4.181 3.851 0.330 RESID 132 (I): C 173.527 173.527 176.096 -2.569 RESID 132 (I): CA 55.873 55.873 61.819 -5.946 RESID 132 (I): CB 36.497 36.497 39.142 -2.645 RESID 132 (I): H 8.528 8.528 8.538 -0.010 RESID 133 (F): N 126.500 126.500 121.401 5.099 RESID 133 (F): HA 4.747 4.747 4.493 0.254 RESID 133 (F): C 173.046 173.046 175.165 -2.119 RESID 133 (F): CA 52.748 52.748 56.475 -3.727 RESID 133 (F): CB 34.622 34.622 36.370 -1.748 RESID 133 (F): H 7.928 7.928 7.745 0.183 RESID 134 (E): N 125.250 125.250 122.641 2.609 RESID 134 (E): HA 4.067 4.067 4.156 -0.089 RESID 134 (E): C 174.143 174.143 176.657 -2.514 RESID 134 (E): CA 56.498 56.498 57.887 -1.389 RESID 134 (E): CB 27.121 27.121 30.041 -2.920 RESID 134 (E): H 8.537 8.537 8.350 0.187 RESID 135 (K): N 116.343 116.343 118.077 -1.734 RESID 135 (K): HA 4.872 4.872 4.703 0.169 RESID 135 (K): CA 50.045 50.045 54.739 -4.694 RESID 135 (K): CB 30.255 30.255 33.359 -3.104 RESID 135 (K): H 7.819 7.819 8.223 -0.404 RESID 136 (P): HA 4.279 4.279 4.860 -0.581 RESID 136 (P): C 172.119 172.119 175.810 -3.691 RESID 136 (P): CA 61.117 61.117 62.906 -1.788 RESID 136 (P): CB 30.550 30.550 32.378 -1.828 RESID 137 (F): N 115.563 115.563 119.587 -4.024 RESID 137 (F): HA 5.053 5.053 4.712 0.341 RESID 137 (F): C 170.026 170.026 174.275 -4.249 RESID 137 (F): CA 50.248 50.248 57.376 -7.128 RESID 137 (F): CB 38.372 38.372 42.304 -3.932 RESID 137 (F): H 6.978 6.978 8.165 -1.187 RESID 138 (M): N 118.375 118.375 119.247 -0.872 RESID 138 (M): HA 5.435 5.435 5.011 0.424 RESID 138 (M): C 173.738 173.738 174.753 -1.015 RESID 138 (M): CA 49.623 49.623 56.049 -6.426 RESID 138 (M): CB 29.160 29.160 33.341 -4.181 RESID 138 (M): H 8.373 8.373 8.924 -0.551 RESID 139 (A): N 124.000 124.000 123.201 0.799 RESID 139 (A): HA 4.902 4.902 4.657 0.245 RESID 139 (A): C 172.524 172.524 175.295 -2.771 RESID 139 (A): CA 49.623 49.623 51.656 -2.033 RESID 139 (A): CB 21.496 21.496 23.023 -1.527 RESID 139 (A): H 9.138 9.138 8.380 0.758 RESID 140 (R): N 118.375 118.375 122.682 -4.307 RESID 140 (R): HA 4.793 4.793 4.840 -0.047 RESID 140 (R): C 169.878 169.878 174.820 -4.942 RESID 140 (R): CA 53.935 53.935 56.191 -2.256 RESID 140 (R): CB 29.432 29.432 34.935 -5.503 RESID 140 (R): H 7.584 7.584 8.662 -1.078 RESID 141 (Y): N 114.631 114.631 119.355 -4.724 RESID 141 (Y): HA 5.770 5.770 5.388 0.382 RESID 141 (Y): C 173.531 173.531 173.205 0.326 RESID 141 (Y): CA 52.569 52.569 57.046 -4.477 RESID 141 (Y): CB 40.260 40.260 41.862 -1.602 RESID 141 (Y): H 8.703 8.703 8.434 0.269 RESID 142 (V): N 120.250 120.250 120.566 -0.316 RESID 142 (V): HA 5.143 5.143 4.374 0.769 RESID 142 (V): C 171.686 171.686 172.604 -0.918 RESID 142 (V): CA 58.373 58.373 58.797 -0.424 RESID 142 (V): CB 33.997 33.997 35.071 -1.074 RESID 142 (V): H 9.028 9.028 8.375 0.653 RESID 143 (R): N 125.250 125.250 122.922 2.328 RESID 143 (R): HA 5.674 5.674 4.633 1.041 RESID 143 (R): C 172.376 172.376 173.993 -1.617 RESID 143 (R): CA 51.498 51.498 54.394 -2.896 RESID 143 (R): CB 33.060 33.060 34.001 -0.941 RESID 143 (R): H 9.607 9.607 8.602 1.005 RESID 144 (V): N 121.188 121.188 123.268 -2.080 RESID 144 (V): HA 4.321 4.321 5.327 -1.006 RESID 144 (V): C 171.779 171.779 174.407 -2.628 RESID 144 (V): CA 59.623 59.623 59.872 -0.249 RESID 144 (V): CB 30.247 30.247 35.737 -5.490 RESID 144 (V): H 8.708 8.708 8.842 -0.134 RESID 145 (L): N 127.200 127.200 119.911 7.289 RESID 145 (L): HA 4.226 4.226 5.184 -0.958 RESID 145 (L): CA 48.621 48.621 52.666 -4.045 RESID 145 (L): CB 38.177 38.177 44.230 -6.053 RESID 145 (L): H 8.806 8.806 8.971 -0.165 RESID 146 (P): HA 4.465 4.465 4.808 -0.343 RESID 146 (P): C 172.968 172.968 176.164 -3.196 RESID 146 (P): CA 61.286 61.286 62.868 -1.582 RESID 146 (P): CB 30.337 30.337 32.850 -2.513 RESID 147 (V): N 124.000 124.000 120.774 3.226 RESID 147 (V): HA 4.267 4.267 4.400 -0.133 RESID 147 (V): C 172.048 172.048 176.544 -4.496 RESID 147 (V): CA 60.873 60.873 63.337 -2.464 RESID 147 (V): CB 30.872 30.872 33.275 -2.403 RESID 147 (V): H 9.072 9.072 8.524 0.548 RESID 148 (S): N 111.753 111.753 115.835 -4.082 RESID 148 (S): HA 3.739 3.739 4.863 -1.124 RESID 148 (S): C 171.417 171.417 172.851 -1.434 RESID 148 (S): CA 54.550 54.550 57.511 -2.961 RESID 148 (S): CB 63.030 63.030 64.329 -1.299 RESID 148 (S): H 7.938 7.938 7.926 0.012 RESID 149 (W): N 118.688 118.688 124.569 -5.881 RESID 149 (W): HA 5.193 5.193 4.935 0.258 RESID 149 (W): C 169.612 169.612 173.636 -4.024 RESID 149 (W): CA 53.373 53.373 55.506 -2.133 RESID 149 (W): CB 27.747 27.747 30.954 -3.207 RESID 149 (W): H 7.892 7.892 8.080 -0.188 RESID 150 (H): N 120.563 120.563 120.408 0.155 RESID 150 (H): HA 4.419 4.419 4.464 -0.045 RESID 150 (H): C 172.754 172.754 174.575 -1.821 RESID 150 (H): CA 52.380 52.380 55.986 -3.606 RESID 150 (H): CB 27.232 27.232 32.017 -4.785 RESID 150 (H): H 8.910 8.910 8.328 0.582 RESID 151 (N): N 120.234 120.234 122.282 -2.048 RESID 151 (N): HA 3.817 3.817 4.267 -0.450 RESID 151 (N): C 172.802 172.802 174.592 -1.790 RESID 151 (N): CA 55.790 55.790 55.699 0.091 RESID 151 (N): CB 33.860 33.860 37.985 -4.125 RESID 151 (N): H 8.834 8.834 8.921 -0.087 RESID 152 (R): N 120.345 120.345 119.811 0.534 RESID 152 (R): HA 4.284 4.284 4.539 -0.255 RESID 152 (R): C 170.460 170.460 174.868 -4.408 RESID 152 (R): CA 52.088 52.088 55.026 -2.938 RESID 152 (R): CB 32.910 32.910 32.722 0.188 RESID 152 (R): H 8.857 8.857 8.125 0.732 RESID 153 (I): N 117.125 117.125 125.350 -8.225 RESID 153 (I): HA 3.092 3.092 4.159 -1.067 RESID 153 (I): C 169.144 169.144 174.976 -5.832 RESID 153 (I): CA 58.998 58.998 61.069 -2.071 RESID 153 (I): CB 34.622 34.622 34.748 -0.126 RESID 153 (I): H 6.456 6.456 8.684 -2.228 RESID 154 (T): N 126.813 126.813 123.698 3.115 RESID 154 (T): HA 5.250 5.250 4.915 0.335 RESID 154 (T): C 170.209 170.209 173.596 -3.387 RESID 154 (T): CA 57.748 57.748 61.439 -3.691 RESID 154 (T): CB 69.624 69.624 68.832 0.792 RESID 154 (T): H 5.970 5.970 8.119 -2.149 RESID 155 (L): N 123.766 123.766 120.950 2.816 RESID 155 (L): HA 3.699 3.699 5.412 -1.713 RESID 155 (L): C 172.607 172.607 174.060 -1.453 RESID 155 (L): CA 51.640 51.640 53.888 -2.248 RESID 155 (L): CB 47.818 47.818 45.696 2.123 RESID 155 (L): H 9.256 9.256 8.910 0.346 RESID 156 (R): N 120.868 120.868 117.248 3.620 RESID 156 (R): HA 3.825 3.825 4.670 -0.845 RESID 156 (R): C 172.255 172.255 173.684 -1.429 RESID 156 (R): CA 54.072 54.072 55.850 -1.778 RESID 156 (R): CB 33.362 33.362 35.342 -1.980 RESID 156 (R): H 8.576 8.576 8.551 0.025 RESID 157 (L): N 120.471 120.471 120.566 -0.095 RESID 157 (L): HA 5.327 5.327 5.405 -0.078 RESID 157 (L): C 172.753 172.753 176.811 -4.058 RESID 157 (L): CA 52.052 52.052 53.433 -1.381 RESID 157 (L): CB 45.176 45.176 42.736 2.441 RESID 157 (L): H 7.711 7.711 8.551 -0.840 RESID 158 (E): N 120.250 120.250 124.408 -4.158 RESID 158 (E): HA 4.408 4.408 4.389 0.019 RESID 158 (E): C 171.389 171.389 175.021 -3.632 RESID 158 (E): CA 52.440 52.440 56.469 -4.029 RESID 158 (E): CB 33.990 33.990 31.882 2.108 RESID 158 (E): H 8.877 8.877 8.264 0.613 RESID 159 (L): N 126.250 126.250 120.897 5.353 RESID 159 (L): HA 5.047 5.047 5.015 0.032 RESID 159 (L): C 171.438 171.438 175.214 -3.776 RESID 159 (L): CA 50.437 50.437 54.171 -3.734 RESID 159 (L): CB 44.175 44.175 43.972 0.203 RESID 159 (L): H 9.110 9.110 8.460 0.650 RESID 160 (L): N 119.938 119.938 120.251 -0.313 RESID 160 (L): HA 5.106 5.106 5.578 -0.472 RESID 160 (L): C 173.932 173.932 177.076 -3.144 RESID 160 (L): CA 48.998 48.998 52.894 -3.896 RESID 160 (L): CB 41.497 41.497 45.091 -3.594 RESID 160 (L): H 8.016 8.016 8.966 -0.950 RESID 161 (G): N 108.063 108.063 107.554 0.509 RESID 161 (G): C 169.525 169.525 173.089 -3.564 RESID 161 (G): CA 44.622 44.622 44.352 0.270 RESID 161 (G): H 8.995 8.995 8.385 0.610 RESID 162 (C): N 116.188 116.188 120.327 -4.139 RESID 162 (C): HA 5.056 5.056 4.700 0.356 RESID 162 (C): C 171.731 171.731 175.395 -3.664 RESID 162 (C): CA 52.123 52.123 58.448 -6.325 RESID 162 (C): CB 39.080 39.080 28.064 11.016 RESID 162 (C): H 8.206 8.206 8.138 0.068 RESID 163 (L): N 124.938 124.938 121.010 3.928 RESID 163 (L): HA 4.230 4.230 3.950 0.280 RESID 163 (L): C 173.587 173.587 175.380 -1.793 RESID 163 (L): CA 52.123 52.123 55.695 -3.572 RESID 163 (L): CB 40.247 40.247 40.432 -0.185 RESID 163 (L): H 8.511 8.511 8.322 0.189 N HA C CA CB H RESID 4 (G): -3.048 ----- -2.419 -2.405 ----- -0.047 RESID 5 (H): -2.999 0.033 -2.266 -3.699 -2.397 0.016 RESID 6 (G): -0.602 ----- -2.185 -1.796 ----- 0.055 RESID 7 (C): -2.124 -0.153 -2.943 -5.073 15.268 -0.035 RESID 8 (S): 3.295 -0.635 -3.419 -3.193 -3.649 1.140 RESID 9 (E): -2.239 -0.480 ----- -2.549 -2.579 -0.444 RESID 10 (P): ----- 0.083 -0.589 -2.807 -2.853 ----- RESID 11 (L): 9.860 -0.600 -3.809 -1.862 -3.718 0.610 RESID 12 (G): -3.537 ----- -1.676 -1.794 ----- -0.909 RESID 13 (L): 5.297 -0.323 0.808 -1.004 -5.482 1.824 RESID 14 (K): 2.245 -0.505 -2.203 0.133 -3.381 1.292 RESID 15 (N): -3.047 -0.367 -3.193 -4.566 -5.235 -0.147 RESID 16 (N): -9.209 -0.407 -3.392 -5.589 -4.369 -1.133 RESID 17 (T): 0.237 -0.111 1.360 -0.330 -1.455 0.298 RESID 18 (I): 3.106 -0.243 ----- -2.573 -2.416 -0.274 RESID 19 (P): ----- -0.223 -2.942 -2.982 -2.093 ----- RESID 20 (D): 4.464 -0.740 -3.288 -0.866 -2.419 -0.064 RESID 21 (S): -5.065 -0.064 -2.377 -3.153 -3.291 -0.183 RESID 22 (Q): 2.162 0.082 -4.135 -3.280 -2.870 0.263 RESID 23 (M): 1.890 0.942 -4.005 -2.898 -3.394 0.545 RESID 24 (S): -1.030 -0.046 1.326 -3.467 -1.812 0.636 RESID 25 (A): -9.021 -0.434 -3.466 -0.900 0.233 0.218 RESID 26 (S): 0.771 1.448 -2.331 -4.390 -0.119 -1.138 RESID 27 (S): 1.255 -0.246 -2.677 -2.057 -4.898 -0.531 RESID 28 (S): -3.286 0.298 -4.125 -0.745 -2.366 0.429 RESID 29 (Y): 4.374 0.019 -5.326 -5.389 -1.116 -0.017 RESID 30 (K): 7.415 0.314 ----- -5.306 -1.462 0.038 RESID 36 (A): ----- 0.091 -1.215 -1.490 -3.240 ----- RESID 37 (F): 0.363 0.586 -3.282 -5.221 0.106 -0.287 RESID 38 (G): -3.210 ----- -2.363 -2.451 ----- -0.913 RESID 39 (W): -0.082 -0.677 ----- -3.892 -1.704 -0.078 RESID 41 (P): ----- -0.659 -0.891 -0.808 -4.093 ----- RESID 42 (H): -8.226 1.076 -1.642 -1.326 -2.845 -1.509 RESID 43 (L): -1.786 -0.440 -1.508 -4.180 -3.338 -1.126 RESID 44 (G): 0.903 ----- -2.346 0.525 ----- -0.224 RESID 45 (R): 5.218 0.648 -2.839 -4.252 0.695 0.810 RESID 46 (L): 2.892 -0.650 -5.222 -2.448 -1.083 -0.971 RESID 47 (D): 0.674 -0.082 -1.910 -1.397 -3.443 1.596 RESID 48 (N): 3.230 0.113 -2.953 -1.817 -4.038 -0.078 RESID 49 (Q): 1.300 0.419 -3.904 -5.406 0.680 -0.301 RESID 50 (G): -1.686 ----- -5.038 -4.693 ----- -0.239 RESID 51 (K): 1.633 -0.699 -3.198 -0.034 -2.445 -0.093 RESID 52 (I): -5.002 -1.085 -2.892 -4.781 -3.747 -0.731 RESID 53 (N): 7.073 -0.184 -5.680 -4.111 -2.755 -1.362 RESID 54 (A): -1.940 0.109 -4.030 -3.736 -0.591 -0.819 RESID 55 (W): -8.902 -0.060 -0.582 -4.269 -4.703 -1.067 RESID 56 (T): 2.856 -0.306 -3.228 -3.100 -1.801 -0.052 RESID 57 (A): 3.077 -0.908 -1.070 -0.614 -4.364 -1.260 RESID 58 (Q): 2.953 0.239 -4.681 -0.502 -4.330 0.203 RESID 59 (S): -5.706 0.049 -2.662 -7.339 -0.722 -1.044 RESID 60 (N): 3.351 -0.014 -2.899 -6.031 -2.410 -0.254 RESID 61 (S): 4.570 0.265 -4.011 -3.509 -1.988 -1.110 RESID 62 (A): 0.751 0.807 -2.363 -4.156 -0.897 1.503 RESID 63 (K): -2.047 0.357 -3.079 -4.643 -2.582 0.344 RESID 64 (E): 1.272 0.721 ----- -4.796 -2.621 -0.533 RESID 65 (W): -10.635 -0.058 -3.856 -0.553 -3.454 1.616 RESID 66 (L): -5.290 -0.387 -2.949 -2.558 -3.022 -1.349 RESID 67 (Q): 1.186 0.567 -2.745 -1.384 -1.002 0.596 RESID 68 (V): 1.133 -0.265 -3.031 -2.130 0.191 0.860 RESID 69 (D): -1.246 -0.395 -1.183 -3.587 -3.615 0.021 RESID 70 (L): -0.458 -0.450 -2.100 -1.620 -4.202 0.516 RESID 71 (G): 4.234 ----- -5.888 -3.745 ----- 1.077 RESID 72 (T): -1.753 -0.145 -5.342 -4.720 -3.067 -0.497 RESID 73 (Q): 1.346 -0.332 -1.546 -3.018 -1.556 -0.291 RESID 74 (R): 2.113 -0.125 -4.130 -3.679 -2.232 0.296 RESID 75 (Q): -2.945 -0.064 -4.390 -2.423 -2.810 -0.152 RESID 76 (V): 8.676 -0.389 -2.642 0.034 -4.306 -0.048 RESID 77 (T): -2.627 -0.304 -1.027 -3.068 -1.601 0.162 RESID 78 (G): 1.884 ----- -3.267 -2.524 ----- -0.018 RESID 79 (I): 2.416 -0.548 -5.180 -2.623 -3.174 -0.389 RESID 80 (I): 4.847 0.064 -1.167 -3.162 -4.059 -0.130 RESID 81 (T): -11.013 0.136 -1.286 -3.805 -1.526 -0.336 RESID 82 (Q): 0.373 -0.016 -0.472 -3.069 -0.759 0.314 RESID 83 (G): 3.701 ----- -2.570 -1.998 ----- 0.179 RESID 84 (A): 0.015 -0.161 -3.225 -1.048 -3.425 0.988 RESID 85 (R): 1.407 0.494 -2.820 -2.883 -1.042 -0.159 RESID 86 (D): 4.873 0.248 -2.810 -4.642 -1.705 -0.064 RESID 87 (F): 14.409 -0.848 -2.694 -2.007 -5.290 1.131 RESID 88 (G): -2.574 ----- -5.960 -3.366 ----- 0.448 RESID 89 (H): -2.858 0.058 -2.323 -1.278 -0.600 -0.299 RESID 90 (I): -1.479 0.184 -3.167 -2.771 -1.865 1.576 RESID 91 (Q): 1.674 0.225 -4.657 -2.205 -1.742 0.492 RESID 92 (Y): 0.280 0.433 -2.817 -3.395 -3.891 -0.642 RESID 93 (V): -0.686 0.130 -2.980 -0.055 -3.078 1.743 RESID 94 (A): 4.096 0.244 -1.323 -3.412 -3.763 0.030 RESID 95 (S): -1.473 -0.309 -2.540 -0.975 -2.606 0.183 RESID 96 (Y): -1.844 0.366 -3.544 -2.240 -2.574 -0.222 RESID 97 (K): -3.219 0.649 -1.468 -2.782 -1.395 0.721 RESID 98 (V): -4.786 0.352 -2.793 -1.195 -0.988 1.300 RESID 99 (A): -4.045 0.538 -2.481 -3.327 -1.156 0.257 RESID 100 (H): -2.995 1.104 -3.506 -3.228 -2.685 0.367 RESID 101 (S): -4.744 -0.825 -3.190 -1.010 -4.616 -0.003 RESID 102 (D): 0.361 0.369 -2.990 -2.941 -1.544 0.425 RESID 103 (D): -2.313 -0.048 -3.081 -4.718 -3.001 -0.557 RESID 104 (G): 4.178 ----- -5.676 -4.172 ----- -0.250 RESID 105 (V): 0.858 -0.469 -2.464 -2.838 -0.493 -0.014 RESID 106 (Q): -0.367 0.242 -1.331 -3.201 -1.496 0.871 RESID 107 (W): 2.060 -0.625 -4.073 0.847 0.483 0.846 RESID 108 (T): -0.364 -0.243 -3.657 -3.419 -1.218 -0.083 RESID 109 (V): 5.373 -0.102 -3.130 0.082 -3.997 0.450 RESID 110 (Y): 7.361 -0.317 -3.903 0.680 0.348 0.684 RESID 111 (E): 8.491 0.365 -4.381 -4.895 0.414 -0.435 RESID 112 (E): -4.253 -0.052 -2.879 -4.694 1.470 -0.693 RESID 113 (Q): 6.277 -0.635 -1.005 -2.061 -6.049 1.590 RESID 114 (G): -3.979 ----- -3.736 -3.280 ----- 0.166 RESID 115 (S): -3.468 0.156 -4.175 -5.195 -0.570 -0.509 RESID 116 (S): 3.029 -0.140 -2.282 -2.287 -1.880 0.273 RESID 117 (K): 7.049 -0.320 -4.524 -2.754 -2.981 0.345 RESID 118 (V): 8.870 -0.193 -2.328 -2.949 -4.943 0.160 RESID 119 (F): 1.892 -0.455 -1.504 -2.179 -1.459 0.589 RESID 120 (Q): -4.290 -1.273 -3.375 -0.932 -5.584 0.955 RESID 121 (G): 1.341 ----- -3.102 -3.785 ----- -0.268 RESID 122 (N): -2.198 -0.735 -6.662 0.349 0.025 -0.217 RESID 123 (L): -8.937 -0.183 -5.273 -5.428 -0.774 -0.333 RESID 124 (D): 3.415 -0.391 -3.308 -3.435 -4.038 -0.956 RESID 125 (N): -11.198 -0.142 -5.008 -3.658 -3.368 0.077 RESID 126 (N): -2.519 0.442 -0.814 -3.760 1.372 -0.345 RESID 127 (S): 4.073 -0.417 -1.892 -1.975 -5.159 1.238 RESID 128 (H): 1.263 -0.425 -1.324 -2.279 -1.189 0.412 RESID 129 (K): -3.132 0.336 -3.242 -2.590 -2.215 -0.348 RESID 130 (K): 6.853 0.480 -3.661 -4.122 -2.022 1.179 RESID 131 (N): -1.167 0.167 -4.960 -2.662 0.392 0.362 RESID 132 (I): -0.886 0.330 -2.569 -5.946 -2.645 -0.010 RESID 133 (F): 5.099 0.254 -2.119 -3.727 -1.748 0.183 RESID 134 (E): 2.609 -0.089 -2.514 -1.389 -2.920 0.187 RESID 135 (K): -1.734 0.169 ----- -4.694 -3.104 -0.404 RESID 136 (P): ----- -0.581 -3.691 -1.788 -1.828 ----- RESID 137 (F): -4.024 0.341 -4.249 -7.128 -3.932 -1.187 RESID 138 (M): -0.872 0.424 -1.015 -6.426 -4.181 -0.551 RESID 139 (A): 0.799 0.245 -2.771 -2.033 -1.527 0.758 RESID 140 (R): -4.307 -0.047 -4.942 -2.256 -5.503 -1.078 RESID 141 (Y): -4.724 0.382 0.326 -4.477 -1.602 0.269 RESID 142 (V): -0.316 0.769 -0.918 -0.424 -1.074 0.653 RESID 143 (R): 2.328 1.041 -1.617 -2.896 -0.941 1.005 RESID 144 (V): -2.080 -1.006 -2.628 -0.249 -5.490 -0.134 RESID 145 (L): 7.289 -0.958 ----- -4.045 -6.053 -0.165 RESID 146 (P): ----- -0.343 -3.196 -1.582 -2.513 ----- RESID 147 (V): 3.226 -0.133 -4.496 -2.464 -2.403 0.548 RESID 148 (S): -4.082 -1.124 -1.434 -2.961 -1.299 0.012 RESID 149 (W): -5.881 0.258 -4.024 -2.133 -3.207 -0.188 RESID 150 (H): 0.155 -0.045 -1.821 -3.606 -4.785 0.582 RESID 151 (N): -2.048 -0.450 -1.790 0.091 -4.125 -0.087 RESID 152 (R): 0.534 -0.255 -4.408 -2.938 0.188 0.732 RESID 153 (I): -8.225 -1.067 -5.832 -2.071 -0.126 -2.228 RESID 154 (T): 3.115 0.335 -3.387 -3.691 0.792 -2.149 RESID 155 (L): 2.816 -1.713 -1.453 -2.248 2.123 0.346 RESID 156 (R): 3.620 -0.845 -1.429 -1.778 -1.980 0.025 RESID 157 (L): -0.095 -0.078 -4.058 -1.381 2.441 -0.840 RESID 158 (E): -4.158 0.019 -3.632 -4.029 2.108 0.613 RESID 159 (L): 5.353 0.032 -3.776 -3.734 0.203 0.650 RESID 160 (L): -0.313 -0.472 -3.144 -3.896 -3.594 -0.950 RESID 161 (G): 0.509 ----- -3.564 0.270 ----- 0.610 RESID 162 (C): -4.139 0.356 -3.664 -6.325 11.016 0.068 RESID 163 (L): 3.928 0.280 -1.793 -3.572 -0.185 0.189 DATA CS_STAT_INFO N RMS: 4.369 ppm Count: 148 Average Difference: -0.100 +/- 4.383 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 169 Average Difference: 0.099 +/- 0.533 ppm DATA CS_STAT_INFO C RMS: 3.245 ppm Count: 148 Average Difference: 2.914 +/- 1.433 ppm DATA CS_STAT_INFO CA RMS: 3.273 ppm Count: 155 Average Difference: 2.828 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 3.281 ppm Count: 141 Average Difference: 2.051 +/- 2.569 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 148 Average Difference: -0.042 +/- 0.745 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.612 -0.272 RESID 3 (S): C 172.158 172.158 174.039 -1.881 RESID 3 (S): CA 55.596 55.596 58.249 -2.653 RESID 3 (S): CB 61.140 61.140 64.328 -3.188 RESID 4 (G): N 110.700 110.700 112.830 -2.130 RESID 4 (G): C 171.344 171.344 173.431 -2.087 RESID 4 (G): CA 42.540 42.540 45.493 -2.953 RESID 4 (G): H 8.419 8.419 8.226 0.193 RESID 5 (H): N 118.750 118.750 120.018 -1.268 RESID 5 (H): HA 4.496 4.496 4.895 -0.399 RESID 5 (H): C 173.122 173.122 175.616 -2.494 RESID 5 (H): CA 53.449 53.449 55.534 -2.085 RESID 5 (H): CB 27.900 27.900 31.332 -3.432 RESID 5 (H): H 8.310 8.310 8.318 -0.008 RESID 6 (G): N 110.625 110.625 107.501 3.124 RESID 6 (G): C 171.322 171.322 172.545 -1.223 RESID 6 (G): CA 42.572 42.572 45.553 -2.982 RESID 6 (G): H 8.414 8.414 8.557 -0.143 RESID 7 (C): N 118.533 118.533 119.702 -1.169 RESID 7 (C): HA 4.569 4.569 4.939 -0.370 RESID 7 (C): C 171.313 171.313 174.087 -2.774 RESID 7 (C): CA 53.315 53.315 58.246 -4.931 RESID 7 (C): CB 42.748 42.748 27.016 15.732 RESID 7 (C): H 8.322 8.322 8.259 0.063 RESID 8 (S): N 118.750 118.750 115.487 3.263 RESID 8 (S): HA 4.120 4.120 4.803 -0.683 RESID 8 (S): C 170.189 170.189 173.416 -3.227 RESID 8 (S): CA 54.031 54.031 57.461 -3.430 RESID 8 (S): CB 60.184 60.184 64.829 -4.645 RESID 8 (S): H 8.726 8.726 7.710 1.016 RESID 9 (E): N 122.438 122.438 124.249 -1.811 RESID 9 (E): HA 4.389 4.389 4.962 -0.573 RESID 9 (E): CA 50.860 50.860 53.607 -2.747 RESID 9 (E): CB 27.660 27.660 31.128 -3.467 RESID 9 (E): H 8.372 8.372 8.908 -0.536 RESID 10 (P): HA 4.560 4.560 4.479 0.081 RESID 10 (P): C 175.797 175.797 176.738 -0.941 RESID 10 (P): CA 59.984 59.984 62.837 -2.853 RESID 10 (P): CB 30.041 30.041 32.594 -2.554 RESID 11 (L): N 121.877 121.877 112.910 8.967 RESID 11 (L): HA 4.169 4.169 4.778 -0.609 RESID 11 (L): C 173.756 173.756 176.971 -3.215 RESID 11 (L): CA 52.713 52.713 54.750 -2.037 RESID 11 (L): CB 39.091 39.091 42.770 -3.679 RESID 11 (L): H 8.798 8.798 8.638 0.160 RESID 12 (G): N 102.751 102.751 106.956 -4.205 RESID 12 (G): C 172.634 172.634 173.912 -1.278 RESID 12 (G): CA 43.997 43.997 45.971 -1.974 RESID 12 (G): H 7.048 7.048 8.219 -1.171 RESID 13 (L): N 124.313 124.313 119.169 5.144 RESID 13 (L): HA 4.287 4.287 4.677 -0.390 RESID 13 (L): C 177.327 177.327 176.003 1.324 RESID 13 (L): CA 54.623 54.623 55.278 -0.655 RESID 13 (L): CB 37.747 37.747 42.722 -4.975 RESID 13 (L): H 9.924 9.924 8.016 1.908 RESID 14 (K): N 122.116 122.116 120.461 1.655 RESID 14 (K): HA 3.884 3.884 4.452 -0.568 RESID 14 (K): C 175.020 175.020 177.425 -2.405 RESID 14 (K): CA 57.131 57.131 57.224 -0.093 RESID 14 (K): CB 30.178 30.178 33.270 -3.092 RESID 14 (K): H 9.345 9.345 7.993 1.352 RESID 15 (N): N 112.751 112.751 116.739 -3.988 RESID 15 (N): HA 4.491 4.491 4.907 -0.416 RESID 15 (N): C 172.704 172.704 176.529 -3.825 RESID 15 (N): CA 48.998 48.998 53.734 -4.736 RESID 15 (N): CB 34.622 34.622 39.649 -5.027 RESID 15 (N): H 8.443 8.443 8.374 0.069 RESID 16 (N): N 109.313 109.313 118.108 -8.795 RESID 16 (N): HA 4.188 4.188 4.483 -0.295 RESID 16 (N): C 171.562 171.562 175.199 -3.637 RESID 16 (N): CA 49.103 49.103 55.266 -6.163 RESID 16 (N): CB 34.622 34.622 38.630 -4.008 RESID 16 (N): H 7.294 7.294 8.355 -1.061 RESID 17 (T): N 112.438 112.438 106.853 5.585 RESID 17 (T): HA 4.084 4.084 4.164 -0.080 RESID 17 (T): C 174.861 174.861 174.090 0.771 RESID 17 (T): CA 62.123 62.123 62.616 -0.493 RESID 17 (T): CB 66.498 66.498 67.435 -0.937 RESID 17 (T): H 8.265 8.265 7.940 0.325 RESID 18 (I): N 124.313 124.313 121.162 3.151 RESID 18 (I): HA 4.187 4.187 4.185 0.002 RESID 18 (I): CA 54.910 54.910 59.348 -4.438 RESID 18 (I): CB 34.970 34.970 38.418 -3.448 RESID 18 (I): H 7.719 7.719 7.964 -0.245 RESID 19 (P): HA 4.488 4.488 4.586 -0.098 RESID 19 (P): C 174.187 174.187 176.522 -2.335 RESID 19 (P): CA 59.682 59.682 62.441 -2.760 RESID 19 (P): CB 30.300 30.300 32.406 -2.106 RESID 20 (D): N 120.875 120.875 115.962 4.913 RESID 20 (D): HA 4.014 4.014 4.793 -0.779 RESID 20 (D): C 175.085 175.085 175.411 -0.326 RESID 20 (D): CA 55.248 55.248 54.262 0.986 RESID 20 (D): CB 37.747 37.747 38.781 -1.034 RESID 20 (D): H 8.634 8.634 8.402 0.232 RESID 21 (S): N 110.286 110.286 113.872 -3.586 RESID 21 (S): HA 4.066 4.066 4.409 -0.343 RESID 21 (S): C 173.079 173.079 174.866 -1.787 RESID 21 (S): CA 57.230 57.230 57.696 -0.466 RESID 21 (S): CB 59.603 59.603 63.981 -4.378 RESID 21 (S): H 8.031 8.031 7.770 0.261 RESID 22 (Q): N 119.938 119.938 117.767 2.171 RESID 22 (Q): HA 4.364 4.364 4.299 0.065 RESID 22 (Q): C 172.098 172.098 175.162 -3.064 RESID 22 (Q): CA 53.998 53.998 56.705 -2.707 RESID 22 (Q): CB 26.110 26.110 29.404 -3.294 RESID 22 (Q): H 7.678 7.678 7.769 -0.091 RESID 23 (M): N 121.500 121.500 118.526 2.974 RESID 23 (M): HA 5.302 5.302 4.792 0.510 RESID 23 (M): C 170.918 170.918 174.829 -3.911 RESID 23 (M): CA 52.871 52.871 55.777 -2.906 RESID 23 (M): CB 31.500 31.500 35.644 -4.144 RESID 23 (M): H 7.883 7.883 7.545 0.338 RESID 24 (S): N 115.858 115.858 113.374 2.484 RESID 24 (S): HA 4.623 4.623 4.519 0.104 RESID 24 (S): C 173.500 173.500 172.239 1.261 RESID 24 (S): CA 54.611 54.611 58.212 -3.601 RESID 24 (S): CB 63.620 63.620 65.877 -2.257 RESID 24 (S): H 9.217 9.217 8.371 0.846 RESID 25 (A): N 118.063 118.063 127.709 -9.646 RESID 25 (A): HA 4.480 4.480 5.217 -0.737 RESID 25 (A): C 173.750 173.750 177.639 -3.889 RESID 25 (A): CA 48.998 48.998 50.185 -1.187 RESID 25 (A): CB 22.121 22.121 21.304 0.817 RESID 25 (A): H 8.414 8.414 7.795 0.619 RESID 26 (S): N 115.209 115.209 115.724 -0.515 RESID 26 (S): HA 5.650 5.650 4.263 1.387 RESID 26 (S): C 172.409 172.409 174.831 -2.422 RESID 26 (S): CA 57.180 57.180 61.057 -3.877 RESID 26 (S): CB 63.080 63.080 63.248 -0.168 RESID 26 (S): H 7.323 7.323 8.407 -1.084 RESID 27 (S): N 112.444 112.444 111.511 0.933 RESID 27 (S): HA 4.492 4.492 4.817 -0.325 RESID 27 (S): C 169.771 169.771 172.549 -2.778 RESID 27 (S): CA 55.860 55.860 57.511 -1.651 RESID 27 (S): CB 61.049 61.049 64.649 -3.600 RESID 27 (S): H 7.521 7.521 7.858 -0.337 RESID 28 (S): N 111.275 111.275 118.142 -6.867 RESID 28 (S): HA 5.231 5.231 4.588 0.643 RESID 28 (S): C 169.778 169.778 173.814 -4.036 RESID 28 (S): CA 55.940 55.940 56.231 -0.291 RESID 28 (S): CB 63.580 63.580 64.689 -1.109 RESID 28 (S): H 8.603 8.603 8.148 0.455 RESID 29 (Y): N 126.113 126.113 122.395 3.718 RESID 29 (Y): HA 4.126 4.126 4.206 -0.080 RESID 29 (Y): C 170.819 170.819 175.510 -4.691 RESID 29 (Y): CA 55.030 55.030 59.564 -4.534 RESID 29 (Y): CB 37.430 37.430 38.658 -1.228 RESID 29 (Y): H 8.348 8.348 8.256 0.092 RESID 30 (K): N 126.567 126.567 127.009 -0.442 RESID 30 (K): HA 4.297 4.297 4.189 0.108 RESID 30 (K): CA 51.700 51.700 56.187 -4.487 RESID 30 (K): CB 30.900 30.900 33.392 -2.492 RESID 30 (K): H 7.681 7.681 8.292 -0.611 RESID 36 (A): HA 4.179 4.179 3.965 0.214 RESID 36 (A): C 175.027 175.027 177.076 -2.049 RESID 36 (A): CA 50.873 50.873 52.383 -1.510 RESID 36 (A): CB 15.871 15.871 18.295 -2.424 RESID 37 (F): N 117.750 117.750 120.568 -2.818 RESID 37 (F): HA 4.683 4.683 4.185 0.498 RESID 37 (F): C 171.796 171.796 176.400 -4.604 RESID 37 (F): CA 52.425 52.425 59.549 -7.124 RESID 37 (F): CB 36.420 36.420 39.341 -2.921 RESID 37 (F): H 7.773 7.773 8.613 -0.840 RESID 38 (G): N 103.376 103.376 104.050 -0.674 RESID 38 (G): C 170.875 170.875 173.018 -2.143 RESID 38 (G): CA 42.122 42.122 44.446 -2.324 RESID 38 (G): H 6.889 6.889 7.592 -0.703 RESID 39 (W): N 120.563 120.563 121.338 -0.775 RESID 39 (W): HA 4.493 4.493 4.758 -0.265 RESID 39 (W): CA 53.373 53.373 56.972 -3.599 RESID 39 (W): CB 27.747 27.747 30.631 -2.884 RESID 39 (W): H 8.014 8.014 8.505 -0.491 RESID 41 (P): HA 4.095 4.095 4.697 -0.602 RESID 41 (P): C 175.123 175.123 176.112 -0.989 RESID 41 (P): CA 62.474 62.474 62.748 -0.274 RESID 41 (P): CB 28.530 28.530 32.597 -4.067 RESID 42 (H): N 107.438 107.438 115.464 -8.026 RESID 42 (H): HA 5.363 5.363 4.245 1.118 RESID 42 (H): C 172.797 172.797 176.006 -3.209 RESID 42 (H): CA 54.623 54.623 56.017 -1.394 RESID 42 (H): CB 26.496 26.496 29.381 -2.885 RESID 42 (H): H 7.095 7.095 8.631 -1.536 RESID 43 (L): N 119.077 119.077 119.299 -0.222 RESID 43 (L): HA 4.124 4.124 4.316 -0.192 RESID 43 (L): C 177.068 177.068 178.803 -1.735 RESID 43 (L): CA 51.500 51.500 57.621 -6.121 RESID 43 (L): CB 38.010 38.010 41.211 -3.201 RESID 43 (L): H 7.362 7.362 8.535 -1.173 RESID 44 (G): N 109.626 109.626 103.886 5.740 RESID 44 (G): C 171.943 171.943 175.423 -3.480 RESID 44 (G): CA 46.497 46.497 44.562 1.935 RESID 44 (G): H 8.259 8.259 8.442 -0.183 RESID 45 (R): N 123.688 123.688 119.130 4.558 RESID 45 (R): HA 4.648 4.648 3.772 0.876 RESID 45 (R): C 172.685 172.685 176.022 -3.337 RESID 45 (R): CA 51.878 51.878 58.070 -6.192 RESID 45 (R): CB 31.146 31.146 29.588 1.558 RESID 45 (R): H 8.346 8.346 7.269 1.077 RESID 46 (L): N 125.010 125.010 117.961 7.049 RESID 46 (L): HA 3.546 3.546 4.376 -0.830 RESID 46 (L): C 172.320 172.320 174.867 -2.547 RESID 46 (L): CA 53.212 53.212 54.880 -1.668 RESID 46 (L): CB 41.790 41.790 42.312 -0.522 RESID 46 (L): H 7.469 7.469 7.522 -0.053 RESID 47 (D): N 119.625 119.625 121.586 -1.961 RESID 47 (D): HA 4.250 4.250 4.116 0.134 RESID 47 (D): C 173.206 173.206 175.479 -2.273 RESID 47 (D): CA 53.373 53.373 55.115 -1.742 RESID 47 (D): CB 36.496 36.496 40.430 -3.934 RESID 47 (D): H 10.297 10.297 8.580 1.717 RESID 48 (N): N 119.313 119.313 116.724 2.589 RESID 48 (N): HA 4.606 4.606 4.391 0.215 RESID 48 (N): C 173.770 173.770 175.456 -1.686 RESID 48 (N): CA 52.123 52.123 54.539 -2.416 RESID 48 (N): CB 34.622 34.622 39.585 -4.963 RESID 48 (N): H 8.217 8.217 8.103 0.114 RESID 49 (Q): N 124.313 124.313 120.984 3.329 RESID 49 (Q): HA 4.638 4.638 4.105 0.533 RESID 49 (Q): C 172.453 172.453 177.262 -4.809 RESID 49 (Q): CA 51.498 51.498 56.884 -5.386 RESID 49 (Q): CB 28.997 28.997 29.355 -0.358 RESID 49 (Q): H 8.295 8.295 8.377 -0.082 RESID 50 (G): N 108.063 108.063 108.865 -0.802 RESID 50 (G): C 169.975 169.975 174.467 -4.492 RESID 50 (G): CA 40.872 40.872 46.403 -5.531 RESID 50 (G): H 8.043 8.043 8.540 -0.497 RESID 51 (K): N 119.219 119.219 119.267 -0.048 RESID 51 (K): HA 3.785 3.785 4.239 -0.454 RESID 51 (K): C 174.102 174.102 176.700 -2.598 RESID 51 (K): CA 56.329 56.329 56.460 -0.131 RESID 51 (K): CB 29.670 29.670 32.797 -3.127 RESID 51 (K): H 8.073 8.073 7.956 0.117 RESID 52 (I): N 116.500 116.500 121.489 -4.989 RESID 52 (I): HA 2.700 2.700 3.631 -0.931 RESID 52 (I): C 173.399 173.399 176.403 -3.004 RESID 52 (I): CA 58.373 58.373 62.331 -3.958 RESID 52 (I): CB 33.997 33.997 37.325 -3.329 RESID 52 (I): H 7.254 7.254 7.932 -0.678 RESID 53 (N): N 124.000 124.000 115.336 8.664 RESID 53 (N): HA 4.414 4.414 4.396 0.018 RESID 53 (N): C 167.748 167.748 173.399 -5.651 RESID 53 (N): CA 49.623 49.623 54.349 -4.726 RESID 53 (N): CB 35.247 35.247 37.558 -2.311 RESID 53 (N): H 7.006 7.006 8.513 -1.507 RESID 54 (A): N 115.563 115.563 118.749 -3.186 RESID 54 (A): HA 4.543 4.543 4.375 0.168 RESID 54 (A): C 171.262 171.262 175.081 -3.819 RESID 54 (A): CA 47.747 47.747 51.459 -3.712 RESID 54 (A): CB 20.871 20.871 21.433 -0.562 RESID 54 (A): H 6.848 6.848 7.298 -0.450 RESID 55 (W): N 116.500 116.500 123.903 -7.403 RESID 55 (W): HA 4.780 4.780 4.849 -0.069 RESID 55 (W): C 174.076 174.076 174.544 -0.468 RESID 55 (W): CA 53.373 53.373 57.307 -3.934 RESID 55 (W): CB 26.496 26.496 31.643 -5.147 RESID 55 (W): H 7.579 7.579 8.538 -0.959 RESID 56 (T): N 124.938 124.938 120.558 4.380 RESID 56 (T): HA 4.751 4.751 5.428 -0.677 RESID 56 (T): C 169.682 169.682 173.280 -3.598 RESID 56 (T): CA 56.498 56.498 60.468 -3.970 RESID 56 (T): CB 69.624 69.624 71.421 -1.797 RESID 56 (T): H 7.493 7.493 7.418 0.075 RESID 57 (A): N 126.813 126.813 122.476 4.337 RESID 57 (A): HA 3.680 3.680 4.992 -1.312 RESID 57 (A): C 175.139 175.139 176.724 -1.585 RESID 57 (A): CA 48.373 48.373 49.986 -1.613 RESID 57 (A): CB 16.496 16.496 21.201 -4.705 RESID 57 (A): H 6.501 6.501 8.033 -1.532 RESID 58 (Q): N 121.188 121.188 119.863 1.325 RESID 58 (Q): HA 4.639 4.639 4.323 0.316 RESID 58 (Q): C 172.093 172.093 177.381 -5.288 RESID 58 (Q): CA 56.720 56.720 58.255 -1.535 RESID 58 (Q): CB 26.140 26.140 29.100 -2.960 RESID 58 (Q): H 8.608 8.608 8.391 0.217 RESID 59 (S): N 109.483 109.483 114.890 -5.407 RESID 59 (S): HA 4.285 4.285 4.380 -0.095 RESID 59 (S): C 171.207 171.207 173.722 -2.515 RESID 59 (S): CA 52.930 52.930 58.196 -5.266 RESID 59 (S): CB 63.130 63.130 62.728 0.402 RESID 59 (S): H 6.743 6.743 8.314 -1.571 RESID 60 (N): N 119.313 119.313 114.756 4.557 RESID 60 (N): HA 3.983 3.983 4.053 -0.070 RESID 60 (N): C 170.818 170.818 172.640 -1.822 RESID 60 (N): CA 47.747 47.747 53.725 -5.978 RESID 60 (N): CB 33.997 33.997 37.493 -3.496 RESID 60 (N): H 8.145 8.145 8.270 -0.125 RESID 61 (S): N 117.331 117.331 111.751 5.580 RESID 61 (S): HA 4.581 4.581 4.166 0.415 RESID 61 (S): C 169.688 169.688 174.003 -4.315 RESID 61 (S): CA 54.030 54.030 55.725 -1.695 RESID 61 (S): CB 62.306 62.306 64.297 -1.991 RESID 61 (S): H 6.349 6.349 7.274 -0.925 RESID 62 (A): N 123.063 123.063 122.939 0.124 RESID 62 (A): HA 4.625 4.625 4.436 0.189 RESID 62 (A): C 175.129 175.129 178.018 -2.889 RESID 62 (A): CA 50.248 50.248 53.969 -3.721 RESID 62 (A): CB 15.871 15.871 18.712 -2.841 RESID 62 (A): H 8.812 8.812 8.570 0.242 RESID 63 (K): N 117.895 117.895 118.068 -0.173 RESID 63 (K): HA 4.467 4.467 4.209 0.258 RESID 63 (K): C 173.977 173.977 176.202 -2.225 RESID 63 (K): CA 53.351 53.351 56.781 -3.430 RESID 63 (K): CB 29.777 29.777 32.220 -2.443 RESID 63 (K): H 8.107 8.107 8.016 0.091 RESID 64 (E): N 119.625 119.625 119.139 0.486 RESID 64 (E): HA 4.350 4.350 3.752 0.598 RESID 64 (E): CA 52.410 52.410 56.092 -3.682 RESID 64 (E): CB 27.230 27.230 30.628 -3.398 RESID 64 (E): H 7.389 7.389 7.201 0.188 RESID 65 (W): N 111.188 111.188 118.501 -7.313 RESID 65 (W): HA 5.004 5.004 4.871 0.133 RESID 65 (W): C 169.955 169.955 173.636 -3.681 RESID 65 (W): CA 53.373 53.373 54.875 -1.502 RESID 65 (W): CB 28.372 28.372 31.023 -2.651 RESID 65 (W): H 8.747 8.747 7.480 1.267 RESID 66 (L): N 119.000 119.000 123.713 -4.713 RESID 66 (L): HA 4.184 4.184 4.801 -0.617 RESID 66 (L): C 171.627 171.627 174.604 -2.977 RESID 66 (L): CA 50.880 50.880 53.427 -2.547 RESID 66 (L): CB 42.040 42.040 45.545 -3.505 RESID 66 (L): H 7.322 7.322 8.766 -1.444 RESID 67 (Q): N 126.813 126.813 125.687 1.126 RESID 67 (Q): HA 5.473 5.473 5.020 0.453 RESID 67 (Q): C 170.955 170.955 173.874 -2.919 RESID 67 (Q): CA 51.498 51.498 53.537 -2.039 RESID 67 (Q): CB 31.450 31.450 32.777 -1.327 RESID 67 (Q): H 9.649 9.649 9.156 0.493 RESID 68 (V): N 123.688 123.688 122.697 0.991 RESID 68 (V): HA 4.553 4.553 4.791 -0.238 RESID 68 (V): C 171.409 171.409 174.364 -2.955 RESID 68 (V): CA 58.373 58.373 60.736 -2.363 RESID 68 (V): CB 33.372 33.372 33.961 -0.589 RESID 68 (V): H 9.274 9.274 9.179 0.095 RESID 69 (D): N 125.563 125.563 126.127 -0.564 RESID 69 (D): HA 4.728 4.728 5.000 -0.272 RESID 69 (D): C 173.626 173.626 174.694 -1.068 RESID 69 (D): CA 49.523 49.523 53.030 -3.507 RESID 69 (D): CB 39.057 39.057 42.848 -3.791 RESID 69 (D): H 8.697 8.697 8.582 0.115 RESID 70 (L): N 124.313 124.313 124.051 0.262 RESID 70 (L): HA 3.995 3.995 4.420 -0.425 RESID 70 (L): C 176.284 176.284 178.414 -2.130 RESID 70 (L): CA 53.360 53.360 54.857 -1.497 RESID 70 (L): CB 38.995 38.995 43.112 -4.117 RESID 70 (L): H 9.392 9.392 8.495 0.897 RESID 71 (G): N 111.501 111.501 107.063 4.438 RESID 71 (G): C 169.373 169.373 175.228 -5.855 RESID 71 (G): CA 42.747 42.747 46.603 -3.856 RESID 71 (G): H 9.004 9.004 8.139 0.865 RESID 72 (T): N 112.126 112.126 113.565 -1.439 RESID 72 (T): HA 4.165 4.165 4.297 -0.132 RESID 72 (T): C 168.700 168.700 173.588 -4.888 RESID 72 (T): CA 56.498 56.498 61.106 -4.608 RESID 72 (T): CB 66.498 66.498 69.220 -2.722 RESID 72 (T): H 7.314 7.314 8.034 -0.720 RESID 73 (Q): N 120.250 120.250 119.549 0.701 RESID 73 (Q): HA 3.844 3.844 4.071 -0.227 RESID 73 (Q): C 172.891 172.891 174.541 -1.650 RESID 73 (Q): CA 53.998 53.998 56.700 -2.702 RESID 73 (Q): CB 26.496 26.496 27.660 -1.164 RESID 73 (Q): H 7.837 7.837 8.206 -0.369 RESID 74 (R): N 124.313 124.313 121.382 2.931 RESID 74 (R): HA 4.627 4.627 4.689 -0.062 RESID 74 (R): C 171.255 171.255 175.299 -4.044 RESID 74 (R): CA 50.248 50.248 53.832 -3.584 RESID 74 (R): CB 30.872 30.872 33.065 -2.193 RESID 74 (R): H 8.445 8.445 7.934 0.511 RESID 75 (Q): N 121.188 121.188 122.359 -1.171 RESID 75 (Q): HA 4.643 4.643 4.606 0.037 RESID 75 (Q): C 171.250 171.250 175.614 -4.364 RESID 75 (Q): CA 53.141 53.141 55.655 -2.514 RESID 75 (Q): CB 26.549 26.549 29.305 -2.756 RESID 75 (Q): H 8.554 8.554 8.551 0.003 RESID 76 (V): N 130.250 130.250 122.677 7.573 RESID 76 (V): HA 4.254 4.254 4.480 -0.226 RESID 76 (V): C 172.746 172.746 175.189 -2.443 RESID 76 (V): CA 60.248 60.248 60.714 -0.466 RESID 76 (V): CB 28.997 28.997 33.568 -4.571 RESID 76 (V): H 8.880 8.880 8.748 0.132 RESID 77 (T): N 113.376 113.376 117.896 -4.520 RESID 77 (T): HA 4.386 4.386 4.667 -0.281 RESID 77 (T): C 172.844 172.844 173.559 -0.715 RESID 77 (T): CA 58.373 58.373 62.051 -3.678 RESID 77 (T): CB 67.748 67.748 69.569 -1.821 RESID 77 (T): H 9.274 9.274 9.188 0.086 RESID 78 (G): N 110.563 110.563 108.703 1.860 RESID 78 (G): C 168.437 168.437 171.851 -3.414 RESID 78 (G): CA 43.372 43.372 45.616 -2.244 RESID 78 (G): H 7.637 7.637 7.673 -0.036 RESID 79 (I): N 117.729 117.729 116.268 1.461 RESID 79 (I): HA 4.807 4.807 5.126 -0.319 RESID 79 (I): C 168.322 168.322 172.904 -4.582 RESID 79 (I): CA 56.969 56.969 59.071 -2.102 RESID 79 (I): CB 39.529 39.529 42.145 -2.616 RESID 79 (I): H 8.401 8.401 8.699 -0.298 RESID 80 (I): N 124.625 124.625 121.774 2.851 RESID 80 (I): HA 5.065 5.065 4.690 0.375 RESID 80 (I): C 172.553 172.553 173.177 -0.624 RESID 80 (I): CA 57.123 57.123 59.760 -2.636 RESID 80 (I): CB 38.372 38.372 41.861 -3.489 RESID 80 (I): H 8.599 8.599 9.024 -0.425 RESID 81 (T): N 112.126 112.126 122.438 -10.312 RESID 81 (T): HA 5.563 5.563 5.264 0.299 RESID 81 (T): C 171.547 171.547 172.691 -1.144 RESID 81 (T): CA 57.123 57.123 59.568 -2.445 RESID 81 (T): CB 70.249 70.249 70.691 -0.442 RESID 81 (T): H 8.116 8.116 8.460 -0.344 RESID 82 (Q): N 124.313 124.313 123.378 0.935 RESID 82 (Q): HA 4.738 4.738 4.751 -0.013 RESID 82 (Q): C 173.459 173.459 174.540 -1.081 RESID 82 (Q): CA 51.840 51.840 54.727 -2.887 RESID 82 (Q): CB 33.430 33.430 33.971 -0.541 RESID 82 (Q): H 8.833 8.833 8.264 0.569 RESID 83 (G): N 112.703 112.703 110.587 2.116 RESID 83 (G): C 170.042 170.042 172.666 -2.624 RESID 83 (G): CA 41.939 41.939 44.316 -2.377 RESID 83 (G): H 8.898 8.898 8.375 0.523 RESID 84 (A): N 119.938 119.938 120.835 -0.897 RESID 84 (A): HA 4.619 4.619 4.731 -0.112 RESID 84 (A): C 171.587 171.587 175.361 -3.774 RESID 84 (A): CA 50.248 50.248 50.960 -0.712 RESID 84 (A): CB 18.371 18.371 22.209 -3.837 RESID 84 (A): H 9.176 9.176 8.099 1.077 RESID 85 (R): N 118.063 118.063 118.638 -0.575 RESID 85 (R): HA 5.149 5.149 4.930 0.219 RESID 85 (R): C 171.346 171.346 174.886 -3.540 RESID 85 (R): CA 52.123 52.123 54.529 -2.406 RESID 85 (R): CB 31.497 31.497 32.582 -1.085 RESID 85 (R): H 8.219 8.219 8.673 -0.454 RESID 86 (D): N 123.688 123.688 121.226 2.462 RESID 86 (D): HA 4.930 4.930 4.625 0.305 RESID 86 (D): C 173.298 173.298 175.362 -2.064 RESID 86 (D): CA 50.248 50.248 52.908 -2.660 RESID 86 (D): CB 39.622 39.622 40.709 -1.087 RESID 86 (D): H 8.325 8.325 8.666 -0.341 RESID 87 (F): N 125.563 125.563 120.022 5.541 RESID 87 (F): HA 3.917 3.917 4.040 -0.123 RESID 87 (F): C 172.922 172.922 175.617 -2.695 RESID 87 (F): CA 57.123 57.123 58.417 -1.294 RESID 87 (F): CB 33.997 33.997 37.650 -3.653 RESID 87 (F): H 8.835 8.835 7.947 0.888 RESID 88 (G): N 104.822 104.822 105.602 -0.780 RESID 88 (G): C 168.629 168.629 173.832 -5.203 RESID 88 (G): CA 42.480 42.480 44.781 -2.301 RESID 88 (G): H 8.333 8.333 8.147 0.186 RESID 89 (H): N 119.318 119.318 124.027 -4.709 RESID 89 (H): HA 4.684 4.684 4.493 0.191 RESID 89 (H): C 171.863 171.863 175.100 -3.237 RESID 89 (H): CA 52.883 52.883 56.820 -3.937 RESID 89 (H): CB 27.840 27.840 29.923 -2.083 RESID 89 (H): H 8.020 8.020 8.353 -0.333 RESID 90 (I): N 119.318 119.318 127.744 -8.426 RESID 90 (I): HA 3.883 3.883 4.117 -0.234 RESID 90 (I): C 172.641 172.641 175.423 -2.782 RESID 90 (I): CA 60.214 60.214 62.305 -2.091 RESID 90 (I): CB 35.531 35.531 38.235 -2.704 RESID 90 (I): H 9.123 9.123 8.547 0.576 RESID 91 (Q): N 126.188 126.188 126.669 -0.481 RESID 91 (Q): HA 5.230 5.230 4.381 0.849 RESID 91 (Q): C 170.761 170.761 174.411 -3.650 RESID 91 (Q): CA 51.251 51.251 54.567 -3.316 RESID 91 (Q): CB 29.010 29.010 32.099 -3.090 RESID 91 (Q): H 8.569 8.569 8.379 0.190 RESID 92 (Y): N 114.001 114.001 113.187 0.814 RESID 92 (Y): HA 5.207 5.207 5.044 0.163 RESID 92 (Y): C 170.556 170.556 173.657 -3.101 RESID 92 (Y): CA 53.998 53.998 57.494 -3.496 RESID 92 (Y): CB 35.872 35.872 39.476 -3.604 RESID 92 (Y): H 7.808 7.808 8.445 -0.637 RESID 93 (V): N 121.500 121.500 117.925 3.575 RESID 93 (V): HA 4.291 4.291 4.432 -0.141 RESID 93 (V): C 171.985 171.985 174.395 -2.410 RESID 93 (V): CA 61.498 61.498 60.463 1.035 RESID 93 (V): CB 29.622 29.622 34.797 -5.175 RESID 93 (V): H 10.249 10.249 8.409 1.840 RESID 94 (A): N 133.375 133.375 119.951 13.424 RESID 94 (A): HA 5.049 5.049 4.852 0.197 RESID 94 (A): C 176.128 176.128 177.098 -0.970 RESID 94 (A): CA 49.623 49.623 51.983 -2.360 RESID 94 (A): CB 17.121 17.121 20.905 -3.784 RESID 94 (A): H 9.007 9.007 8.847 0.160 RESID 95 (S): N 113.404 113.404 115.730 -2.326 RESID 95 (S): HA 5.243 5.243 4.756 0.487 RESID 95 (S): C 170.956 170.956 172.838 -1.882 RESID 95 (S): CA 55.936 55.936 58.023 -2.087 RESID 95 (S): CB 61.880 61.880 63.858 -1.978 RESID 95 (S): H 8.130 8.130 8.157 -0.027 RESID 96 (Y): N 117.750 117.750 128.010 -10.260 RESID 96 (Y): HA 5.427 5.427 4.857 0.570 RESID 96 (Y): C 169.423 169.423 173.657 -4.234 RESID 96 (Y): CA 54.735 54.735 57.420 -2.685 RESID 96 (Y): CB 37.570 37.570 43.861 -6.292 RESID 96 (Y): H 8.421 8.421 9.174 -0.753 RESID 97 (K): N 119.641 119.641 122.997 -3.356 RESID 97 (K): HA 5.311 5.311 4.776 0.535 RESID 97 (K): C 172.713 172.713 174.371 -1.658 RESID 97 (K): CA 52.245 52.245 54.526 -2.281 RESID 97 (K): CB 34.100 34.100 35.110 -1.010 RESID 97 (K): H 9.256 9.256 8.678 0.578 RESID 98 (V): N 121.813 121.813 125.161 -3.348 RESID 98 (V): HA 5.063 5.063 4.231 0.832 RESID 98 (V): C 170.680 170.680 173.419 -2.739 RESID 98 (V): CA 58.998 58.998 60.369 -1.371 RESID 98 (V): CB 32.747 32.747 32.902 -0.155 RESID 98 (V): H 9.971 9.971 8.720 1.251 RESID 99 (A): N 126.813 126.813 131.101 -4.288 RESID 99 (A): HA 5.654 5.654 5.548 0.106 RESID 99 (A): C 173.000 173.000 175.797 -2.797 RESID 99 (A): CA 46.497 46.497 49.939 -3.442 RESID 99 (A): CB 21.496 21.496 22.659 -1.163 RESID 99 (A): H 9.149 9.149 8.822 0.327 RESID 100 (H): N 116.813 116.813 120.984 -4.171 RESID 100 (H): HA 5.894 5.894 4.951 0.943 RESID 100 (H): C 170.442 170.442 174.174 -3.732 RESID 100 (H): CA 51.498 51.498 54.603 -3.106 RESID 100 (H): CB 30.872 30.872 33.948 -3.076 RESID 100 (H): H 9.177 9.177 9.049 0.128 RESID 101 (S): N 112.837 112.837 119.513 -6.676 RESID 101 (S): HA 4.716 4.716 5.577 -0.861 RESID 101 (S): C 171.390 171.390 174.182 -2.792 RESID 101 (S): CA 54.580 54.580 56.469 -1.889 RESID 101 (S): CB 61.560 61.560 65.914 -4.354 RESID 101 (S): H 8.715 8.715 8.846 -0.131 RESID 102 (D): N 126.188 126.188 126.799 -0.611 RESID 102 (D): HA 5.124 5.124 4.564 0.560 RESID 102 (D): C 173.389 173.389 176.392 -3.003 RESID 102 (D): CA 52.941 52.941 56.098 -3.157 RESID 102 (D): CB 39.625 39.625 41.058 -1.433 RESID 102 (D): H 9.113 9.113 8.383 0.730 RESID 103 (D): N 117.555 117.555 118.475 -0.920 RESID 103 (D): HA 4.685 4.685 4.556 0.129 RESID 103 (D): C 174.017 174.017 177.334 -3.317 RESID 103 (D): CA 50.520 50.520 54.353 -3.833 RESID 103 (D): CB 39.240 39.240 41.513 -2.273 RESID 103 (D): H 7.977 7.977 8.245 -0.268 RESID 104 (G): N 112.126 112.126 107.523 4.603 RESID 104 (G): C 169.676 169.676 175.655 -5.979 RESID 104 (G): CA 41.497 41.497 45.846 -4.349 RESID 104 (G): H 8.199 8.199 8.421 -0.222 RESID 105 (V): N 121.188 121.188 117.086 4.102 RESID 105 (V): HA 3.783 3.783 4.300 -0.517 RESID 105 (V): C 172.402 172.402 174.946 -2.544 RESID 105 (V): CA 60.873 60.873 63.998 -3.125 RESID 105 (V): CB 31.497 31.497 31.951 -0.454 RESID 105 (V): H 7.968 7.968 8.080 -0.112 RESID 106 (Q): N 120.875 120.875 121.173 -0.298 RESID 106 (Q): HA 4.382 4.382 4.286 0.096 RESID 106 (Q): C 173.365 173.365 174.858 -1.493 RESID 106 (Q): CA 51.797 51.797 54.634 -2.837 RESID 106 (Q): CB 26.496 26.496 28.092 -1.596 RESID 106 (Q): H 8.891 8.891 8.042 0.849 RESID 107 (W): N 128.688 128.688 127.230 1.458 RESID 107 (W): HA 4.392 4.392 5.216 -0.824 RESID 107 (W): C 172.642 172.642 177.130 -4.488 RESID 107 (W): CA 54.623 54.623 53.690 0.933 RESID 107 (W): CB 28.997 28.997 28.155 0.842 RESID 107 (W): H 8.938 8.938 8.200 0.738 RESID 108 (T): N 121.500 121.500 121.735 -0.235 RESID 108 (T): HA 4.200 4.200 4.495 -0.295 RESID 108 (T): C 170.541 170.541 174.355 -3.814 RESID 108 (T): CA 58.998 58.998 63.142 -4.144 RESID 108 (T): CB 67.748 67.748 68.714 -0.966 RESID 108 (T): H 8.967 8.967 9.200 -0.233 RESID 109 (V): N 128.063 128.063 123.680 4.383 RESID 109 (V): HA 4.163 4.163 4.832 -0.669 RESID 109 (V): C 173.011 173.011 175.409 -2.398 RESID 109 (V): CA 59.623 59.623 59.556 0.067 RESID 109 (V): CB 28.997 28.997 33.741 -4.744 RESID 109 (V): H 8.720 8.720 7.977 0.743 RESID 110 (Y): N 129.625 129.625 121.143 8.482 RESID 110 (Y): HA 4.134 4.134 4.453 -0.319 RESID 110 (Y): C 172.043 172.043 174.878 -2.835 RESID 110 (Y): CA 57.742 57.742 55.959 1.783 RESID 110 (Y): CB 36.040 36.040 36.803 -0.763 RESID 110 (Y): H 9.250 9.250 8.650 0.600 RESID 111 (E): N 128.688 128.688 121.452 7.236 RESID 111 (E): HA 4.582 4.582 4.347 0.235 RESID 111 (E): C 171.799 171.799 176.038 -4.239 RESID 111 (E): CA 51.498 51.498 56.597 -5.099 RESID 111 (E): CB 30.872 30.872 30.502 0.370 RESID 111 (E): H 7.531 7.531 8.225 -0.694 RESID 112 (E): N 116.640 116.640 122.081 -5.441 RESID 112 (E): HA 4.231 4.231 4.457 -0.226 RESID 112 (E): C 173.234 173.234 175.791 -2.557 RESID 112 (E): CA 53.373 53.373 56.419 -3.046 RESID 112 (E): CB 31.497 31.497 30.316 1.181 RESID 112 (E): H 8.032 8.032 8.782 -0.750 RESID 113 (Q): N 120.026 120.026 117.084 2.942 RESID 113 (Q): HA 3.805 3.805 4.396 -0.591 RESID 113 (Q): C 173.764 173.764 175.551 -1.787 RESID 113 (Q): CA 53.756 53.756 57.866 -4.110 RESID 113 (Q): CB 23.750 23.750 30.152 -6.402 RESID 113 (Q): H 9.371 9.371 8.357 1.014 RESID 114 (G): N 104.938 104.938 107.941 -3.003 RESID 114 (G): C 171.267 171.267 174.581 -3.314 RESID 114 (G): CA 42.747 42.747 45.552 -2.805 RESID 114 (G): H 8.749 8.749 8.305 0.444 RESID 115 (S): N 113.391 113.391 116.861 -3.470 RESID 115 (S): HA 4.689 4.689 4.630 0.059 RESID 115 (S): C 170.661 170.661 173.924 -3.263 RESID 115 (S): CA 53.998 53.998 57.691 -3.692 RESID 115 (S): CB 62.940 62.940 63.773 -0.833 RESID 115 (S): H 7.480 7.480 8.063 -0.583 RESID 116 (S): N 118.362 118.362 116.443 1.919 RESID 116 (S): HA 4.127 4.127 4.279 -0.152 RESID 116 (S): C 171.149 171.149 173.528 -2.379 RESID 116 (S): CA 56.520 56.520 58.886 -2.366 RESID 116 (S): CB 60.320 60.320 62.751 -2.430 RESID 116 (S): H 8.617 8.617 7.993 0.624 RESID 117 (K): N 127.630 127.630 121.157 6.473 RESID 117 (K): HA 4.115 4.115 4.545 -0.430 RESID 117 (K): C 171.604 171.604 175.984 -4.380 RESID 117 (K): CA 52.780 52.780 55.059 -2.279 RESID 117 (K): CB 31.100 31.100 34.753 -3.653 RESID 117 (K): H 8.393 8.393 7.995 0.398 RESID 118 (V): N 128.063 128.063 115.627 12.436 RESID 118 (V): HA 4.031 4.031 4.380 -0.349 RESID 118 (V): C 173.267 173.267 175.499 -2.232 RESID 118 (V): CA 58.998 58.998 62.132 -3.134 RESID 118 (V): CB 27.747 27.747 33.255 -5.508 RESID 118 (V): H 8.486 8.486 8.090 0.396 RESID 119 (F): N 128.375 128.375 122.103 6.272 RESID 119 (F): HA 3.955 3.955 5.007 -1.052 RESID 119 (F): C 173.331 173.331 175.065 -1.734 RESID 119 (F): CA 55.873 55.873 56.527 -0.654 RESID 119 (F): CB 36.497 36.497 41.170 -4.673 RESID 119 (F): H 9.197 9.197 8.768 0.429 RESID 120 (Q): N 119.938 119.938 123.720 -3.782 RESID 120 (Q): HA 3.980 3.980 5.385 -1.405 RESID 120 (Q): C 172.287 172.287 175.916 -3.629 RESID 120 (Q): CA 53.373 53.373 53.518 -0.145 RESID 120 (Q): CB 25.871 25.871 31.076 -5.205 RESID 120 (Q): H 8.798 8.798 8.616 0.182 RESID 121 (G): N 112.751 112.751 111.151 1.600 RESID 121 (G): C 169.807 169.807 172.591 -2.784 RESID 121 (G): CA 40.872 40.872 45.779 -4.907 RESID 121 (G): H 7.969 7.969 8.421 -0.452 RESID 122 (N): N 119.938 119.938 119.689 0.249 RESID 122 (N): HA 4.297 4.297 5.021 -0.724 RESID 122 (N): C 169.146 169.146 173.718 -4.572 RESID 122 (N): CA 53.373 53.373 53.152 0.221 RESID 122 (N): CB 40.872 40.872 40.503 0.369 RESID 122 (N): H 8.279 8.279 8.522 -0.243 RESID 123 (L): N 114.313 114.313 119.912 -5.599 RESID 123 (L): HA 3.848 3.848 4.383 -0.535 RESID 123 (L): C 172.092 172.092 175.016 -2.924 RESID 123 (L): CA 51.498 51.498 54.477 -2.979 RESID 123 (L): CB 41.497 41.497 42.039 -0.542 RESID 123 (L): H 8.416 8.416 8.159 0.257 RESID 124 (D): N 115.563 115.563 119.241 -3.678 RESID 124 (D): HA 3.976 3.976 4.295 -0.319 RESID 124 (D): C 171.626 171.626 174.872 -3.246 RESID 124 (D): CA 50.040 50.040 53.435 -3.395 RESID 124 (D): CB 37.480 37.480 44.605 -7.125 RESID 124 (D): H 6.768 6.768 7.304 -0.536 RESID 125 (N): N 106.813 106.813 120.253 -13.440 RESID 125 (N): HA 4.503 4.503 4.750 -0.247 RESID 125 (N): C 170.395 170.395 175.368 -4.973 RESID 125 (N): CA 52.123 52.123 54.520 -2.397 RESID 125 (N): CB 35.247 35.247 39.206 -3.959 RESID 125 (N): H 8.638 8.638 8.599 0.039 RESID 126 (N): N 113.376 113.376 119.193 -5.817 RESID 126 (N): HA 5.091 5.091 4.632 0.459 RESID 126 (N): C 174.859 174.859 175.473 -0.614 RESID 126 (N): CA 50.248 50.248 54.676 -4.428 RESID 126 (N): CB 39.622 39.622 38.606 1.016 RESID 126 (N): H 7.781 7.781 7.676 0.105 RESID 127 (S): N 121.403 121.403 115.480 5.923 RESID 127 (S): HA 3.972 3.972 4.328 -0.356 RESID 127 (S): C 171.620 171.620 173.658 -2.038 RESID 127 (S): CA 57.630 57.630 59.755 -2.125 RESID 127 (S): CB 58.515 58.515 63.345 -4.830 RESID 127 (S): H 9.296 9.296 8.210 1.086 RESID 128 (H): N 123.065 123.065 120.954 2.111 RESID 128 (H): HA 4.528 4.528 5.272 -0.745 RESID 128 (H): C 173.986 173.986 174.430 -0.444 RESID 128 (H): CA 52.123 52.123 53.906 -1.783 RESID 128 (H): CB 29.622 29.622 31.083 -1.461 RESID 128 (H): H 9.011 9.011 8.620 0.391 RESID 129 (K): N 122.465 122.465 123.386 -0.921 RESID 129 (K): HA 4.717 4.717 4.216 0.501 RESID 129 (K): C 171.766 171.766 174.643 -2.877 RESID 129 (K): CA 52.172 52.172 56.248 -4.076 RESID 129 (K): CB 31.037 31.037 34.621 -3.584 RESID 129 (K): H 8.282 8.282 8.651 -0.369 RESID 130 (K): N 134.203 134.203 119.477 14.726 RESID 130 (K): HA 5.071 5.071 4.562 0.509 RESID 130 (K): C 172.047 172.047 174.740 -2.693 RESID 130 (K): CA 51.820 51.820 56.364 -4.544 RESID 130 (K): CB 31.150 31.150 34.560 -3.410 RESID 130 (K): H 9.318 9.318 8.545 0.773 RESID 131 (N): N 124.625 124.625 116.020 8.605 RESID 131 (N): HA 5.062 5.062 5.024 0.038 RESID 131 (N): C 169.738 169.738 173.530 -3.792 RESID 131 (N): CA 49.623 49.623 53.705 -4.082 RESID 131 (N): CB 40.247 40.247 41.621 -1.374 RESID 131 (N): H 9.109 9.109 8.198 0.911 RESID 132 (I): N 120.250 120.250 121.451 -1.201 RESID 132 (I): HA 4.181 4.181 4.346 -0.165 RESID 132 (I): C 173.527 173.527 175.311 -1.784 RESID 132 (I): CA 55.873 55.873 60.810 -4.937 RESID 132 (I): CB 36.497 36.497 40.795 -4.298 RESID 132 (I): H 8.528 8.528 8.629 -0.101 RESID 133 (F): N 126.500 126.500 120.382 6.118 RESID 133 (F): HA 4.747 4.747 4.334 0.413 RESID 133 (F): C 173.046 173.046 175.089 -2.043 RESID 133 (F): CA 52.748 52.748 58.112 -5.364 RESID 133 (F): CB 34.622 34.622 38.255 -3.633 RESID 133 (F): H 7.928 7.928 8.828 -0.900 RESID 134 (E): N 125.250 125.250 124.826 0.424 RESID 134 (E): HA 4.067 4.067 4.148 -0.081 RESID 134 (E): C 174.143 174.143 175.477 -1.334 RESID 134 (E): CA 56.498 56.498 55.868 0.630 RESID 134 (E): CB 27.121 27.121 30.643 -3.522 RESID 134 (E): H 8.537 8.537 8.953 -0.416 RESID 135 (K): N 116.343 116.343 119.687 -3.344 RESID 135 (K): HA 4.872 4.872 4.529 0.343 RESID 135 (K): CA 50.045 50.045 54.944 -4.899 RESID 135 (K): CB 30.255 30.255 33.827 -3.572 RESID 135 (K): H 7.819 7.819 8.082 -0.263 RESID 136 (P): HA 4.279 4.279 5.397 -1.118 RESID 136 (P): C 172.119 172.119 176.494 -4.375 RESID 136 (P): CA 61.117 61.117 62.675 -1.558 RESID 136 (P): CB 30.550 30.550 32.170 -1.620 RESID 137 (F): N 115.563 115.563 123.426 -7.863 RESID 137 (F): HA 5.053 5.053 4.736 0.317 RESID 137 (F): C 170.026 170.026 173.919 -3.893 RESID 137 (F): CA 50.248 50.248 57.286 -7.038 RESID 137 (F): CB 38.372 38.372 42.834 -4.462 RESID 137 (F): H 6.978 6.978 8.247 -1.269 RESID 138 (M): N 118.375 118.375 118.522 -0.147 RESID 138 (M): HA 5.435 5.435 4.721 0.714 RESID 138 (M): C 173.738 173.738 174.776 -1.038 RESID 138 (M): CA 49.623 49.623 55.590 -5.967 RESID 138 (M): CB 29.160 29.160 33.018 -3.858 RESID 138 (M): H 8.373 8.373 8.032 0.341 RESID 139 (A): N 124.000 124.000 122.165 1.835 RESID 139 (A): HA 4.902 4.902 4.731 0.171 RESID 139 (A): C 172.524 172.524 175.291 -2.767 RESID 139 (A): CA 49.623 49.623 51.325 -1.702 RESID 139 (A): CB 21.496 21.496 22.767 -1.272 RESID 139 (A): H 9.138 9.138 8.133 1.005 RESID 140 (R): N 118.375 118.375 121.074 -2.699 RESID 140 (R): HA 4.793 4.793 4.699 0.094 RESID 140 (R): C 169.878 169.878 175.452 -5.574 RESID 140 (R): CA 53.935 53.935 56.809 -2.873 RESID 140 (R): CB 29.432 29.432 33.363 -3.931 RESID 140 (R): H 7.584 7.584 8.179 -0.595 RESID 141 (Y): N 114.631 114.631 113.049 1.582 RESID 141 (Y): HA 5.770 5.770 5.220 0.550 RESID 141 (Y): C 173.531 173.531 173.444 0.087 RESID 141 (Y): CA 52.569 52.569 55.870 -3.301 RESID 141 (Y): CB 40.260 40.260 40.275 -0.015 RESID 141 (Y): H 8.703 8.703 7.728 0.975 RESID 142 (V): N 120.250 120.250 115.220 5.030 RESID 142 (V): HA 5.143 5.143 4.704 0.439 RESID 142 (V): C 171.686 171.686 173.936 -2.250 RESID 142 (V): CA 58.373 58.373 59.167 -0.794 RESID 142 (V): CB 33.997 33.997 35.039 -1.042 RESID 142 (V): H 9.028 9.028 8.818 0.210 RESID 143 (R): N 125.250 125.250 124.385 0.865 RESID 143 (R): HA 5.674 5.674 4.850 0.824 RESID 143 (R): C 172.376 172.376 174.658 -2.282 RESID 143 (R): CA 51.498 51.498 54.724 -3.226 RESID 143 (R): CB 33.060 33.060 33.892 -0.832 RESID 143 (R): H 9.607 9.607 8.733 0.874 RESID 144 (V): N 121.188 121.188 120.220 0.968 RESID 144 (V): HA 4.321 4.321 5.381 -1.060 RESID 144 (V): C 171.779 171.779 173.767 -1.988 RESID 144 (V): CA 59.623 59.623 59.217 0.406 RESID 144 (V): CB 30.247 30.247 35.364 -5.117 RESID 144 (V): H 8.708 8.708 9.297 -0.589 RESID 145 (L): N 127.200 127.200 122.054 5.146 RESID 145 (L): HA 4.226 4.226 4.914 -0.688 RESID 145 (L): CA 48.621 48.621 53.324 -4.703 RESID 145 (L): CB 38.177 38.177 45.604 -7.427 RESID 145 (L): H 8.806 8.806 8.431 0.375 RESID 146 (P): HA 4.465 4.465 3.761 0.704 RESID 146 (P): C 172.968 172.968 175.674 -2.706 RESID 146 (P): CA 61.286 61.286 62.330 -1.044 RESID 146 (P): CB 30.337 30.337 31.996 -1.659 RESID 147 (V): N 124.000 124.000 121.334 2.666 RESID 147 (V): HA 4.267 4.267 4.433 -0.166 RESID 147 (V): C 172.048 172.048 176.187 -4.139 RESID 147 (V): CA 60.873 60.873 62.611 -1.738 RESID 147 (V): CB 30.872 30.872 33.659 -2.787 RESID 147 (V): H 9.072 9.072 8.801 0.271 RESID 148 (S): N 111.753 111.753 117.710 -5.957 RESID 148 (S): HA 3.739 3.739 4.602 -0.863 RESID 148 (S): C 171.417 171.417 172.652 -1.235 RESID 148 (S): CA 54.550 54.550 57.443 -2.893 RESID 148 (S): CB 63.030 63.030 64.092 -1.062 RESID 148 (S): H 7.938 7.938 7.977 -0.039 RESID 149 (W): N 118.688 118.688 125.073 -6.385 RESID 149 (W): HA 5.193 5.193 5.050 0.143 RESID 149 (W): C 169.612 169.612 174.572 -4.960 RESID 149 (W): CA 53.373 53.373 55.828 -2.455 RESID 149 (W): CB 27.747 27.747 30.926 -3.179 RESID 149 (W): H 7.892 7.892 7.998 -0.106 RESID 150 (H): N 120.563 120.563 121.695 -1.132 RESID 150 (H): HA 4.419 4.419 4.652 -0.233 RESID 150 (H): C 172.754 172.754 175.245 -2.491 RESID 150 (H): CA 52.380 52.380 56.060 -3.680 RESID 150 (H): CB 27.232 27.232 32.299 -5.067 RESID 150 (H): H 8.910 8.910 8.283 0.627 RESID 151 (N): N 120.234 120.234 123.464 -3.230 RESID 151 (N): HA 3.817 3.817 4.254 -0.437 RESID 151 (N): C 172.802 172.802 174.594 -1.792 RESID 151 (N): CA 55.790 55.790 55.624 0.166 RESID 151 (N): CB 33.860 33.860 38.237 -4.378 RESID 151 (N): H 8.834 8.834 8.952 -0.118 RESID 152 (R): N 120.345 120.345 118.103 2.242 RESID 152 (R): HA 4.284 4.284 4.457 -0.173 RESID 152 (R): C 170.460 170.460 174.736 -4.276 RESID 152 (R): CA 52.088 52.088 55.678 -3.590 RESID 152 (R): CB 32.910 32.910 31.875 1.035 RESID 152 (R): H 8.857 8.857 8.315 0.542 RESID 153 (I): N 117.125 117.125 128.362 -11.237 RESID 153 (I): HA 3.092 3.092 4.039 -0.947 RESID 153 (I): C 169.144 169.144 174.773 -5.629 RESID 153 (I): CA 58.998 58.998 62.719 -3.721 RESID 153 (I): CB 34.622 34.622 37.017 -2.395 RESID 153 (I): H 6.456 6.456 8.675 -2.219 RESID 154 (T): N 126.813 126.813 122.948 3.865 RESID 154 (T): HA 5.250 5.250 5.036 0.214 RESID 154 (T): C 170.209 170.209 173.598 -3.389 RESID 154 (T): CA 57.748 57.748 61.227 -3.479 RESID 154 (T): CB 69.624 69.624 68.914 0.710 RESID 154 (T): H 5.970 5.970 8.213 -2.243 RESID 155 (L): N 123.766 123.766 122.484 1.282 RESID 155 (L): HA 3.699 3.699 5.413 -1.714 RESID 155 (L): C 172.607 172.607 173.687 -1.080 RESID 155 (L): CA 51.640 51.640 53.768 -2.128 RESID 155 (L): CB 47.818 47.818 45.988 1.830 RESID 155 (L): H 9.256 9.256 8.955 0.301 RESID 156 (R): N 120.868 120.868 116.432 4.436 RESID 156 (R): HA 3.825 3.825 4.827 -1.002 RESID 156 (R): C 172.255 172.255 174.147 -1.892 RESID 156 (R): CA 54.072 54.072 54.671 -0.599 RESID 156 (R): CB 33.362 33.362 33.162 0.200 RESID 156 (R): H 8.576 8.576 8.852 -0.276 RESID 157 (L): N 120.471 120.471 124.297 -3.826 RESID 157 (L): HA 5.327 5.327 4.660 0.667 RESID 157 (L): C 172.753 172.753 175.664 -2.911 RESID 157 (L): CA 52.052 52.052 53.849 -1.797 RESID 157 (L): CB 45.176 45.176 43.296 1.880 RESID 157 (L): H 7.711 7.711 8.923 -1.212 RESID 158 (E): N 120.250 120.250 126.750 -6.500 RESID 158 (E): HA 4.408 4.408 4.706 -0.298 RESID 158 (E): C 171.389 171.389 174.351 -2.962 RESID 158 (E): CA 52.440 52.440 54.088 -1.648 RESID 158 (E): CB 33.990 33.990 33.779 0.211 RESID 158 (E): H 8.877 8.877 8.946 -0.069 RESID 159 (L): N 126.250 126.250 121.623 4.627 RESID 159 (L): HA 5.047 5.047 4.841 0.206 RESID 159 (L): C 171.438 171.438 175.279 -3.841 RESID 159 (L): CA 50.437 50.437 54.060 -3.623 RESID 159 (L): CB 44.175 44.175 43.565 0.610 RESID 159 (L): H 9.110 9.110 8.449 0.661 RESID 160 (L): N 119.938 119.938 120.832 -0.894 RESID 160 (L): HA 5.106 5.106 5.523 -0.417 RESID 160 (L): C 173.932 173.932 177.214 -3.282 RESID 160 (L): CA 48.998 48.998 53.416 -4.418 RESID 160 (L): CB 41.497 41.497 44.625 -3.128 RESID 160 (L): H 8.016 8.016 8.988 -0.972 RESID 161 (G): N 108.063 108.063 107.456 0.607 RESID 161 (G): C 169.525 169.525 173.586 -4.061 RESID 161 (G): CA 44.622 44.622 44.110 0.512 RESID 161 (G): H 8.995 8.995 8.457 0.538 RESID 162 (C): N 116.188 116.188 120.920 -4.732 RESID 162 (C): HA 5.056 5.056 4.476 0.580 RESID 162 (C): C 171.731 171.731 175.905 -4.174 RESID 162 (C): CA 52.123 52.123 59.684 -7.561 RESID 162 (C): CB 39.080 39.080 27.048 12.032 RESID 162 (C): H 8.206 8.206 8.271 -0.065 RESID 163 (L): N 124.938 124.938 119.142 5.796 RESID 163 (L): HA 4.230 4.230 3.895 0.335 RESID 163 (L): C 173.587 173.587 175.162 -1.575 RESID 163 (L): CA 52.123 52.123 56.268 -4.145 RESID 163 (L): CB 40.247 40.247 40.214 0.033 RESID 163 (L): H 8.511 8.511 8.161 0.350 N HA C CA CB H RESID 4 (G): -2.130 ----- -2.087 -2.953 ----- 0.193 RESID 5 (H): -1.268 -0.399 -2.494 -2.085 -3.432 -0.008 RESID 6 (G): 3.124 ----- -1.223 -2.982 ----- -0.143 RESID 7 (C): -1.169 -0.370 -2.774 -4.931 15.732 0.063 RESID 8 (S): 3.263 -0.683 -3.227 -3.430 -4.645 1.016 RESID 9 (E): -1.811 -0.573 ----- -2.747 -3.467 -0.536 RESID 10 (P): ----- 0.081 -0.941 -2.853 -2.554 ----- RESID 11 (L): 8.967 -0.609 -3.215 -2.037 -3.679 0.160 RESID 12 (G): -4.205 ----- -1.278 -1.974 ----- -1.171 RESID 13 (L): 5.144 -0.390 1.324 -0.655 -4.975 1.908 RESID 14 (K): 1.655 -0.568 -2.405 -0.093 -3.092 1.352 RESID 15 (N): -3.988 -0.416 -3.825 -4.736 -5.027 0.069 RESID 16 (N): -8.795 -0.295 -3.637 -6.163 -4.008 -1.061 RESID 17 (T): 5.585 -0.080 0.771 -0.493 -0.937 0.325 RESID 18 (I): 3.151 0.002 ----- -4.438 -3.448 -0.245 RESID 19 (P): ----- -0.098 -2.335 -2.760 -2.106 ----- RESID 20 (D): 4.913 -0.779 -0.326 0.986 -1.034 0.232 RESID 21 (S): -3.586 -0.343 -1.787 -0.466 -4.378 0.261 RESID 22 (Q): 2.171 0.065 -3.064 -2.707 -3.294 -0.091 RESID 23 (M): 2.974 0.510 -3.911 -2.906 -4.144 0.338 RESID 24 (S): 2.484 0.104 1.261 -3.601 -2.257 0.846 RESID 25 (A): -9.646 -0.737 -3.889 -1.187 0.817 0.619 RESID 26 (S): -0.515 1.387 -2.422 -3.877 -0.168 -1.084 RESID 27 (S): 0.933 -0.325 -2.778 -1.651 -3.600 -0.337 RESID 28 (S): -6.867 0.643 -4.036 -0.291 -1.109 0.455 RESID 29 (Y): 3.718 -0.080 -4.691 -4.534 -1.228 0.092 RESID 30 (K): -0.442 0.108 ----- -4.487 -2.492 -0.611 RESID 36 (A): ----- 0.214 -2.049 -1.510 -2.424 ----- RESID 37 (F): -2.818 0.498 -4.604 -7.124 -2.921 -0.840 RESID 38 (G): -0.674 ----- -2.143 -2.324 ----- -0.703 RESID 39 (W): -0.775 -0.265 ----- -3.599 -2.884 -0.491 RESID 41 (P): ----- -0.602 -0.989 -0.274 -4.067 ----- RESID 42 (H): -8.026 1.118 -3.209 -1.394 -2.885 -1.536 RESID 43 (L): -0.222 -0.192 -1.735 -6.121 -3.201 -1.173 RESID 44 (G): 5.740 ----- -3.480 1.935 ----- -0.183 RESID 45 (R): 4.558 0.876 -3.337 -6.192 1.558 1.077 RESID 46 (L): 7.049 -0.830 -2.547 -1.668 -0.522 -0.053 RESID 47 (D): -1.961 0.134 -2.273 -1.742 -3.934 1.717 RESID 48 (N): 2.589 0.215 -1.686 -2.416 -4.963 0.114 RESID 49 (Q): 3.329 0.533 -4.809 -5.386 -0.358 -0.082 RESID 50 (G): -0.802 ----- -4.492 -5.531 ----- -0.497 RESID 51 (K): -0.048 -0.454 -2.598 -0.131 -3.127 0.117 RESID 52 (I): -4.989 -0.931 -3.004 -3.958 -3.329 -0.678 RESID 53 (N): 8.664 0.018 -5.651 -4.726 -2.311 -1.507 RESID 54 (A): -3.186 0.168 -3.819 -3.712 -0.562 -0.450 RESID 55 (W): -7.403 -0.069 -0.468 -3.934 -5.147 -0.959 RESID 56 (T): 4.380 -0.677 -3.598 -3.970 -1.797 0.075 RESID 57 (A): 4.337 -1.312 -1.585 -1.613 -4.705 -1.532 RESID 58 (Q): 1.325 0.316 -5.288 -1.535 -2.960 0.217 RESID 59 (S): -5.407 -0.095 -2.515 -5.266 0.402 -1.571 RESID 60 (N): 4.557 -0.070 -1.822 -5.978 -3.496 -0.125 RESID 61 (S): 5.580 0.415 -4.315 -1.695 -1.991 -0.925 RESID 62 (A): 0.124 0.189 -2.889 -3.721 -2.841 0.242 RESID 63 (K): -0.173 0.258 -2.225 -3.430 -2.443 0.091 RESID 64 (E): 0.486 0.598 ----- -3.682 -3.398 0.188 RESID 65 (W): -7.313 0.133 -3.681 -1.502 -2.651 1.267 RESID 66 (L): -4.713 -0.617 -2.977 -2.547 -3.505 -1.444 RESID 67 (Q): 1.126 0.453 -2.919 -2.039 -1.327 0.493 RESID 68 (V): 0.991 -0.238 -2.955 -2.363 -0.589 0.095 RESID 69 (D): -0.564 -0.272 -1.068 -3.507 -3.791 0.115 RESID 70 (L): 0.262 -0.425 -2.130 -1.497 -4.117 0.897 RESID 71 (G): 4.438 ----- -5.855 -3.856 ----- 0.865 RESID 72 (T): -1.439 -0.132 -4.888 -4.608 -2.722 -0.720 RESID 73 (Q): 0.701 -0.227 -1.650 -2.702 -1.164 -0.369 RESID 74 (R): 2.931 -0.062 -4.044 -3.584 -2.193 0.511 RESID 75 (Q): -1.171 0.037 -4.364 -2.514 -2.756 0.003 RESID 76 (V): 7.573 -0.226 -2.443 -0.466 -4.571 0.132 RESID 77 (T): -4.520 -0.281 -0.715 -3.678 -1.821 0.086 RESID 78 (G): 1.860 ----- -3.414 -2.244 ----- -0.036 RESID 79 (I): 1.461 -0.319 -4.582 -2.102 -2.616 -0.298 RESID 80 (I): 2.851 0.375 -0.624 -2.636 -3.489 -0.425 RESID 81 (T): -10.312 0.299 -1.144 -2.445 -0.442 -0.344 RESID 82 (Q): 0.935 -0.013 -1.081 -2.887 -0.541 0.569 RESID 83 (G): 2.116 ----- -2.624 -2.377 ----- 0.523 RESID 84 (A): -0.897 -0.112 -3.774 -0.712 -3.837 1.077 RESID 85 (R): -0.575 0.219 -3.540 -2.406 -1.085 -0.454 RESID 86 (D): 2.462 0.305 -2.064 -2.660 -1.087 -0.341 RESID 87 (F): 5.541 -0.123 -2.695 -1.294 -3.653 0.888 RESID 88 (G): -0.780 ----- -5.203 -2.301 ----- 0.186 RESID 89 (H): -4.709 0.191 -3.237 -3.937 -2.083 -0.333 RESID 90 (I): -8.426 -0.234 -2.782 -2.091 -2.704 0.576 RESID 91 (Q): -0.481 0.849 -3.650 -3.316 -3.090 0.190 RESID 92 (Y): 0.814 0.163 -3.101 -3.496 -3.604 -0.637 RESID 93 (V): 3.575 -0.141 -2.410 1.035 -5.175 1.840 RESID 94 (A): 13.424 0.197 -0.970 -2.360 -3.784 0.160 RESID 95 (S): -2.326 0.487 -1.882 -2.087 -1.978 -0.027 RESID 96 (Y): -10.260 0.570 -4.234 -2.685 -6.292 -0.753 RESID 97 (K): -3.356 0.535 -1.658 -2.281 -1.010 0.578 RESID 98 (V): -3.348 0.832 -2.739 -1.371 -0.155 1.251 RESID 99 (A): -4.288 0.106 -2.797 -3.442 -1.163 0.327 RESID 100 (H): -4.171 0.943 -3.732 -3.106 -3.076 0.128 RESID 101 (S): -6.676 -0.861 -2.792 -1.889 -4.354 -0.131 RESID 102 (D): -0.611 0.560 -3.003 -3.157 -1.433 0.730 RESID 103 (D): -0.920 0.129 -3.317 -3.833 -2.273 -0.268 RESID 104 (G): 4.603 ----- -5.979 -4.349 ----- -0.222 RESID 105 (V): 4.102 -0.517 -2.544 -3.125 -0.454 -0.112 RESID 106 (Q): -0.298 0.096 -1.493 -2.837 -1.596 0.849 RESID 107 (W): 1.458 -0.824 -4.488 0.933 0.842 0.738 RESID 108 (T): -0.235 -0.295 -3.814 -4.144 -0.966 -0.233 RESID 109 (V): 4.383 -0.669 -2.398 0.067 -4.744 0.743 RESID 110 (Y): 8.482 -0.319 -2.835 1.783 -0.763 0.600 RESID 111 (E): 7.236 0.235 -4.239 -5.099 0.370 -0.694 RESID 112 (E): -5.441 -0.226 -2.557 -3.046 1.181 -0.750 RESID 113 (Q): 2.942 -0.591 -1.787 -4.110 -6.402 1.014 RESID 114 (G): -3.003 ----- -3.314 -2.805 ----- 0.444 RESID 115 (S): -3.470 0.059 -3.263 -3.692 -0.833 -0.583 RESID 116 (S): 1.919 -0.152 -2.379 -2.366 -2.430 0.624 RESID 117 (K): 6.473 -0.430 -4.380 -2.279 -3.653 0.398 RESID 118 (V): 12.436 -0.349 -2.232 -3.134 -5.508 0.396 RESID 119 (F): 6.272 -1.052 -1.734 -0.654 -4.673 0.429 RESID 120 (Q): -3.782 -1.405 -3.629 -0.145 -5.205 0.182 RESID 121 (G): 1.600 ----- -2.784 -4.907 ----- -0.452 RESID 122 (N): 0.249 -0.724 -4.572 0.221 0.369 -0.243 RESID 123 (L): -5.599 -0.535 -2.924 -2.979 -0.542 0.257 RESID 124 (D): -3.678 -0.319 -3.246 -3.395 -7.125 -0.536 RESID 125 (N): -13.440 -0.247 -4.973 -2.397 -3.959 0.039 RESID 126 (N): -5.817 0.459 -0.614 -4.428 1.016 0.105 RESID 127 (S): 5.923 -0.356 -2.038 -2.125 -4.830 1.086 RESID 128 (H): 2.111 -0.745 -0.444 -1.783 -1.461 0.391 RESID 129 (K): -0.921 0.501 -2.877 -4.076 -3.584 -0.369 RESID 130 (K): 14.726 0.509 -2.693 -4.544 -3.410 0.773 RESID 131 (N): 8.605 0.038 -3.792 -4.082 -1.374 0.911 RESID 132 (I): -1.201 -0.165 -1.784 -4.937 -4.298 -0.101 RESID 133 (F): 6.118 0.413 -2.043 -5.364 -3.633 -0.900 RESID 134 (E): 0.424 -0.081 -1.334 0.630 -3.522 -0.416 RESID 135 (K): -3.344 0.343 ----- -4.899 -3.572 -0.263 RESID 136 (P): ----- -1.118 -4.375 -1.558 -1.620 ----- RESID 137 (F): -7.863 0.317 -3.893 -7.038 -4.462 -1.269 RESID 138 (M): -0.147 0.714 -1.038 -5.967 -3.858 0.341 RESID 139 (A): 1.835 0.171 -2.767 -1.702 -1.272 1.005 RESID 140 (R): -2.699 0.094 -5.574 -2.873 -3.931 -0.595 RESID 141 (Y): 1.582 0.550 0.087 -3.301 -0.015 0.975 RESID 142 (V): 5.030 0.439 -2.250 -0.794 -1.042 0.210 RESID 143 (R): 0.865 0.824 -2.282 -3.226 -0.832 0.874 RESID 144 (V): 0.968 -1.060 -1.988 0.406 -5.117 -0.589 RESID 145 (L): 5.146 -0.688 ----- -4.703 -7.427 0.375 RESID 146 (P): ----- 0.704 -2.706 -1.044 -1.659 ----- RESID 147 (V): 2.666 -0.166 -4.139 -1.738 -2.787 0.271 RESID 148 (S): -5.957 -0.863 -1.235 -2.893 -1.062 -0.039 RESID 149 (W): -6.385 0.143 -4.960 -2.455 -3.179 -0.106 RESID 150 (H): -1.132 -0.233 -2.491 -3.680 -5.067 0.627 RESID 151 (N): -3.230 -0.437 -1.792 0.166 -4.378 -0.118 RESID 152 (R): 2.242 -0.173 -4.276 -3.590 1.035 0.542 RESID 153 (I): -11.237 -0.947 -5.629 -3.721 -2.395 -2.219 RESID 154 (T): 3.865 0.214 -3.389 -3.479 0.710 -2.243 RESID 155 (L): 1.282 -1.714 -1.080 -2.128 1.830 0.301 RESID 156 (R): 4.436 -1.002 -1.892 -0.599 0.200 -0.276 RESID 157 (L): -3.826 0.667 -2.911 -1.797 1.880 -1.212 RESID 158 (E): -6.500 -0.298 -2.962 -1.648 0.211 -0.069 RESID 159 (L): 4.627 0.206 -3.841 -3.623 0.610 0.661 RESID 160 (L): -0.894 -0.417 -3.282 -4.418 -3.128 -0.972 RESID 161 (G): 0.607 ----- -4.061 0.512 ----- 0.538 RESID 162 (C): -4.732 0.580 -4.174 -7.561 12.032 -0.065 RESID 163 (L): 5.796 0.335 -1.575 -4.145 0.033 0.350 DATA CS_STAT_INFO N RMS: 4.871 ppm Count: 148 Average Difference: -0.184 +/- 4.884 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 169 Average Difference: 0.101 +/- 0.555 ppm DATA CS_STAT_INFO C RMS: 3.120 ppm Count: 148 Average Difference: 2.800 +/- 1.381 ppm DATA CS_STAT_INFO CA RMS: 3.275 ppm Count: 155 Average Difference: 2.755 +/- 1.777 ppm DATA CS_STAT_INFO CB RMS: 3.519 ppm Count: 141 Average Difference: 2.238 +/- 2.725 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 148 Average Difference: -0.010 +/- 0.734 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 5.078 -0.738 RESID 3 (S): C 172.158 172.158 172.496 -0.338 RESID 3 (S): CA 55.596 55.596 57.690 -2.094 RESID 3 (S): CB 61.140 61.140 65.433 -4.293 RESID 4 (G): N 110.700 110.700 111.079 -0.379 RESID 4 (G): C 171.344 171.344 172.874 -1.530 RESID 4 (G): CA 42.540 42.540 45.110 -2.570 RESID 4 (G): H 8.419 8.419 8.471 -0.052 RESID 5 (H): N 118.750 118.750 120.192 -1.442 RESID 5 (H): HA 4.496 4.496 4.632 -0.136 RESID 5 (H): C 173.122 173.122 175.510 -2.388 RESID 5 (H): CA 53.449 53.449 55.784 -2.335 RESID 5 (H): CB 27.900 27.900 30.447 -2.547 RESID 5 (H): H 8.310 8.310 8.248 0.062 RESID 6 (G): N 110.625 110.625 109.427 1.198 RESID 6 (G): C 171.322 171.322 172.554 -1.232 RESID 6 (G): CA 42.572 42.572 44.550 -1.978 RESID 6 (G): H 8.414 8.414 8.466 -0.052 RESID 7 (C): N 118.533 118.533 119.708 -1.175 RESID 7 (C): HA 4.569 4.569 4.687 -0.118 RESID 7 (C): C 171.313 171.313 174.694 -3.381 RESID 7 (C): CA 53.315 53.315 57.769 -4.454 RESID 7 (C): CB 42.748 42.748 29.025 13.723 RESID 7 (C): H 8.322 8.322 8.232 0.090 RESID 8 (S): N 118.750 118.750 115.719 3.031 RESID 8 (S): HA 4.120 4.120 4.135 -0.015 RESID 8 (S): C 170.189 170.189 173.368 -3.179 RESID 8 (S): CA 54.031 54.031 59.612 -5.581 RESID 8 (S): CB 60.184 60.184 62.360 -2.176 RESID 8 (S): H 8.726 8.726 8.460 0.266 RESID 9 (E): N 122.438 122.438 122.256 0.182 RESID 9 (E): HA 4.389 4.389 4.853 -0.464 RESID 9 (E): CA 50.860 50.860 53.519 -2.659 RESID 9 (E): CB 27.660 27.660 30.601 -2.941 RESID 9 (E): H 8.372 8.372 8.307 0.065 RESID 10 (P): HA 4.560 4.560 4.478 0.082 RESID 10 (P): C 175.797 175.797 176.576 -0.779 RESID 10 (P): CA 59.984 59.984 62.733 -2.749 RESID 10 (P): CB 30.041 30.041 32.634 -2.593 RESID 11 (L): N 121.877 121.877 113.663 8.214 RESID 11 (L): HA 4.169 4.169 4.790 -0.621 RESID 11 (L): C 173.756 173.756 176.769 -3.013 RESID 11 (L): CA 52.713 52.713 54.033 -1.320 RESID 11 (L): CB 39.091 39.091 41.033 -1.942 RESID 11 (L): H 8.798 8.798 8.576 0.222 RESID 12 (G): N 102.751 102.751 107.185 -4.434 RESID 12 (G): C 172.634 172.634 175.444 -2.810 RESID 12 (G): CA 43.997 43.997 45.741 -1.744 RESID 12 (G): H 7.048 7.048 7.857 -0.809 RESID 13 (L): N 124.313 124.313 120.185 4.128 RESID 13 (L): HA 4.287 4.287 4.432 -0.145 RESID 13 (L): C 177.327 177.327 177.553 -0.226 RESID 13 (L): CA 54.623 54.623 55.678 -1.055 RESID 13 (L): CB 37.747 37.747 40.766 -3.019 RESID 13 (L): H 9.924 9.924 7.848 2.076 RESID 14 (K): N 122.116 122.116 119.605 2.511 RESID 14 (K): HA 3.884 3.884 4.258 -0.374 RESID 14 (K): C 175.020 175.020 176.830 -1.810 RESID 14 (K): CA 57.131 57.131 57.859 -0.728 RESID 14 (K): CB 30.178 30.178 33.518 -3.340 RESID 14 (K): H 9.345 9.345 8.002 1.343 RESID 15 (N): N 112.751 112.751 114.155 -1.404 RESID 15 (N): HA 4.491 4.491 4.783 -0.292 RESID 15 (N): C 172.704 172.704 173.778 -1.074 RESID 15 (N): CA 48.998 48.998 53.725 -4.727 RESID 15 (N): CB 34.622 34.622 38.811 -4.189 RESID 15 (N): H 8.443 8.443 8.288 0.155 RESID 16 (N): N 109.313 109.313 117.865 -8.552 RESID 16 (N): HA 4.188 4.188 4.900 -0.712 RESID 16 (N): C 171.562 171.562 174.536 -2.974 RESID 16 (N): CA 49.103 49.103 53.663 -4.560 RESID 16 (N): CB 34.622 34.622 39.974 -5.352 RESID 16 (N): H 7.294 7.294 8.073 -0.779 RESID 17 (T): N 112.438 112.438 113.224 -0.786 RESID 17 (T): HA 4.084 4.084 4.049 0.035 RESID 17 (T): C 174.861 174.861 174.054 0.807 RESID 17 (T): CA 62.123 62.123 63.101 -0.978 RESID 17 (T): CB 66.498 66.498 67.246 -0.748 RESID 17 (T): H 8.265 8.265 7.780 0.485 RESID 18 (I): N 124.313 124.313 121.250 3.063 RESID 18 (I): HA 4.187 4.187 4.369 -0.182 RESID 18 (I): CA 54.910 54.910 57.153 -2.243 RESID 18 (I): CB 34.970 34.970 37.581 -2.611 RESID 18 (I): H 7.719 7.719 8.117 -0.398 RESID 19 (P): HA 4.488 4.488 4.622 -0.134 RESID 19 (P): C 174.187 174.187 176.151 -1.964 RESID 19 (P): CA 59.682 59.682 62.422 -2.740 RESID 19 (P): CB 30.300 30.300 32.285 -1.985 RESID 20 (D): N 120.875 120.875 114.217 6.658 RESID 20 (D): HA 4.014 4.014 4.770 -0.756 RESID 20 (D): C 175.085 175.085 176.299 -1.214 RESID 20 (D): CA 55.248 55.248 54.404 0.844 RESID 20 (D): CB 37.747 37.747 40.511 -2.764 RESID 20 (D): H 8.634 8.634 8.258 0.376 RESID 21 (S): N 110.286 110.286 114.004 -3.718 RESID 21 (S): HA 4.066 4.066 4.536 -0.470 RESID 21 (S): C 173.079 173.079 175.061 -1.982 RESID 21 (S): CA 57.230 57.230 58.205 -0.975 RESID 21 (S): CB 59.603 59.603 62.571 -2.968 RESID 21 (S): H 8.031 8.031 7.963 0.068 RESID 22 (Q): N 119.938 119.938 116.400 3.538 RESID 22 (Q): HA 4.364 4.364 4.572 -0.208 RESID 22 (Q): C 172.098 172.098 175.270 -3.172 RESID 22 (Q): CA 53.998 53.998 56.344 -2.346 RESID 22 (Q): CB 26.110 26.110 29.512 -3.402 RESID 22 (Q): H 7.678 7.678 7.845 -0.167 RESID 23 (M): N 121.500 121.500 119.106 2.394 RESID 23 (M): HA 5.302 5.302 4.826 0.476 RESID 23 (M): C 170.918 170.918 174.957 -4.039 RESID 23 (M): CA 52.871 52.871 55.568 -2.697 RESID 23 (M): CB 31.500 31.500 35.496 -3.997 RESID 23 (M): H 7.883 7.883 7.621 0.262 RESID 24 (S): N 115.858 115.858 113.207 2.651 RESID 24 (S): HA 4.623 4.623 4.478 0.145 RESID 24 (S): C 173.500 173.500 171.909 1.591 RESID 24 (S): CA 54.611 54.611 57.364 -2.753 RESID 24 (S): CB 63.620 63.620 65.114 -1.494 RESID 24 (S): H 9.217 9.217 8.545 0.672 RESID 25 (A): N 118.063 118.063 126.589 -8.526 RESID 25 (A): HA 4.480 4.480 5.109 -0.629 RESID 25 (A): C 173.750 173.750 177.525 -3.775 RESID 25 (A): CA 48.998 48.998 49.955 -0.957 RESID 25 (A): CB 22.121 22.121 21.598 0.523 RESID 25 (A): H 8.414 8.414 7.795 0.619 RESID 26 (S): N 115.209 115.209 115.989 -0.780 RESID 26 (S): HA 5.650 5.650 3.916 1.734 RESID 26 (S): C 172.409 172.409 173.894 -1.485 RESID 26 (S): CA 57.180 57.180 60.660 -3.480 RESID 26 (S): CB 63.080 63.080 63.200 -0.119 RESID 26 (S): H 7.323 7.323 8.500 -1.177 RESID 27 (S): N 112.444 112.444 110.257 2.187 RESID 27 (S): HA 4.492 4.492 4.705 -0.213 RESID 27 (S): C 169.771 169.771 172.674 -2.903 RESID 27 (S): CA 55.860 55.860 57.583 -1.723 RESID 27 (S): CB 61.049 61.049 64.642 -3.593 RESID 27 (S): H 7.521 7.521 7.766 -0.245 RESID 28 (S): N 111.275 111.275 118.488 -7.213 RESID 28 (S): HA 5.231 5.231 4.555 0.676 RESID 28 (S): C 169.778 169.778 174.014 -4.236 RESID 28 (S): CA 55.940 55.940 55.953 -0.013 RESID 28 (S): CB 63.580 63.580 64.484 -0.904 RESID 28 (S): H 8.603 8.603 8.387 0.216 RESID 29 (Y): N 126.113 126.113 122.998 3.115 RESID 29 (Y): HA 4.126 4.126 4.268 -0.142 RESID 29 (Y): C 170.819 170.819 175.806 -4.987 RESID 29 (Y): CA 55.030 55.030 58.500 -3.470 RESID 29 (Y): CB 37.430 37.430 38.332 -0.902 RESID 29 (Y): H 8.348 8.348 8.303 0.045 RESID 30 (K): N 126.567 126.567 127.935 -1.368 RESID 30 (K): HA 4.297 4.297 4.016 0.281 RESID 30 (K): CA 51.700 51.700 57.425 -5.726 RESID 30 (K): CB 30.900 30.900 32.070 -1.170 RESID 30 (K): H 7.681 7.681 8.628 -0.947 RESID 36 (A): HA 4.179 4.179 4.681 -0.502 RESID 36 (A): C 175.027 175.027 176.841 -1.814 RESID 36 (A): CA 50.873 50.873 51.464 -0.591 RESID 36 (A): CB 15.871 15.871 20.894 -5.023 RESID 37 (F): N 117.750 117.750 122.071 -4.321 RESID 37 (F): HA 4.683 4.683 4.851 -0.168 RESID 37 (F): C 171.796 171.796 175.102 -3.306 RESID 37 (F): CA 52.425 52.425 57.987 -5.562 RESID 37 (F): CB 36.420 36.420 39.255 -2.835 RESID 37 (F): H 7.773 7.773 8.756 -0.983 RESID 38 (G): N 103.376 103.376 109.395 -6.019 RESID 38 (G): C 170.875 170.875 173.141 -2.266 RESID 38 (G): CA 42.122 42.122 44.636 -2.514 RESID 38 (G): H 6.889 6.889 7.938 -1.049 RESID 39 (W): N 120.563 120.563 124.757 -4.194 RESID 39 (W): HA 4.493 4.493 4.993 -0.500 RESID 39 (W): CA 53.373 53.373 55.431 -2.058 RESID 39 (W): CB 27.747 27.747 30.344 -2.597 RESID 39 (W): H 8.014 8.014 7.046 0.968 RESID 41 (P): HA 4.095 4.095 4.606 -0.511 RESID 41 (P): C 175.123 175.123 176.311 -1.188 RESID 41 (P): CA 62.474 62.474 62.517 -0.042 RESID 41 (P): CB 28.530 28.530 32.494 -3.964 RESID 42 (H): N 107.438 107.438 115.988 -8.550 RESID 42 (H): HA 5.363 5.363 4.283 1.080 RESID 42 (H): C 172.797 172.797 175.005 -2.208 RESID 42 (H): CA 54.623 54.623 56.515 -1.892 RESID 42 (H): CB 26.496 26.496 29.000 -2.504 RESID 42 (H): H 7.095 7.095 8.618 -1.523 RESID 43 (L): N 119.077 119.077 118.667 0.410 RESID 43 (L): HA 4.124 4.124 4.478 -0.354 RESID 43 (L): C 177.068 177.068 177.982 -0.914 RESID 43 (L): CA 51.500 51.500 55.981 -4.481 RESID 43 (L): CB 38.010 38.010 42.325 -4.314 RESID 43 (L): H 7.362 7.362 8.312 -0.950 RESID 44 (G): N 109.626 109.626 105.510 4.116 RESID 44 (G): C 171.943 171.943 174.860 -2.917 RESID 44 (G): CA 46.497 46.497 44.653 1.844 RESID 44 (G): H 8.259 8.259 8.489 -0.230 RESID 45 (R): N 123.688 123.688 117.600 6.088 RESID 45 (R): HA 4.648 4.648 4.085 0.563 RESID 45 (R): C 172.685 172.685 175.680 -2.995 RESID 45 (R): CA 51.878 51.878 57.920 -6.042 RESID 45 (R): CB 31.146 31.146 29.963 1.183 RESID 45 (R): H 8.346 8.346 7.195 1.151 RESID 46 (L): N 125.010 125.010 118.384 6.626 RESID 46 (L): HA 3.546 3.546 4.381 -0.835 RESID 46 (L): C 172.320 172.320 175.309 -2.989 RESID 46 (L): CA 53.212 53.212 55.096 -1.884 RESID 46 (L): CB 41.790 41.790 43.355 -1.565 RESID 46 (L): H 7.469 7.469 7.639 -0.170 RESID 47 (D): N 119.625 119.625 124.168 -4.543 RESID 47 (D): HA 4.250 4.250 4.330 -0.080 RESID 47 (D): C 173.206 173.206 175.692 -2.486 RESID 47 (D): CA 53.373 53.373 55.052 -1.679 RESID 47 (D): CB 36.496 36.496 40.451 -3.955 RESID 47 (D): H 10.297 10.297 8.588 1.709 RESID 48 (N): N 119.313 119.313 117.051 2.262 RESID 48 (N): HA 4.606 4.606 4.448 0.158 RESID 48 (N): C 173.770 173.770 175.686 -1.916 RESID 48 (N): CA 52.123 52.123 53.961 -1.838 RESID 48 (N): CB 34.622 34.622 39.092 -4.470 RESID 48 (N): H 8.217 8.217 8.393 -0.176 RESID 49 (Q): N 124.313 124.313 122.135 2.178 RESID 49 (Q): HA 4.638 4.638 4.222 0.416 RESID 49 (Q): C 172.453 172.453 176.754 -4.301 RESID 49 (Q): CA 51.498 51.498 56.867 -5.369 RESID 49 (Q): CB 28.997 28.997 28.781 0.216 RESID 49 (Q): H 8.295 8.295 8.667 -0.372 RESID 50 (G): N 108.063 108.063 110.674 -2.611 RESID 50 (G): C 169.975 169.975 174.951 -4.976 RESID 50 (G): CA 40.872 40.872 45.680 -4.808 RESID 50 (G): H 8.043 8.043 8.206 -0.163 RESID 51 (K): N 119.219 119.219 116.950 2.269 RESID 51 (K): HA 3.785 3.785 4.280 -0.495 RESID 51 (K): C 174.102 174.102 176.713 -2.611 RESID 51 (K): CA 56.329 56.329 56.584 -0.255 RESID 51 (K): CB 29.670 29.670 32.074 -2.404 RESID 51 (K): H 8.073 8.073 8.102 -0.029 RESID 52 (I): N 116.500 116.500 121.079 -4.579 RESID 52 (I): HA 2.700 2.700 3.710 -1.010 RESID 52 (I): C 173.399 173.399 176.317 -2.918 RESID 52 (I): CA 58.373 58.373 63.250 -4.877 RESID 52 (I): CB 33.997 33.997 37.923 -3.926 RESID 52 (I): H 7.254 7.254 7.891 -0.637 RESID 53 (N): N 124.000 124.000 116.188 7.812 RESID 53 (N): HA 4.414 4.414 4.447 -0.033 RESID 53 (N): C 167.748 167.748 173.158 -5.410 RESID 53 (N): CA 49.623 49.623 53.226 -3.603 RESID 53 (N): CB 35.247 35.247 38.397 -3.150 RESID 53 (N): H 7.006 7.006 8.615 -1.609 RESID 54 (A): N 115.563 115.563 116.956 -1.393 RESID 54 (A): HA 4.543 4.543 4.401 0.142 RESID 54 (A): C 171.262 171.262 175.420 -4.158 RESID 54 (A): CA 47.747 47.747 51.535 -3.788 RESID 54 (A): CB 20.871 20.871 21.123 -0.252 RESID 54 (A): H 6.848 6.848 7.530 -0.682 RESID 55 (W): N 116.500 116.500 125.726 -9.226 RESID 55 (W): HA 4.780 4.780 4.869 -0.089 RESID 55 (W): C 174.076 174.076 174.553 -0.477 RESID 55 (W): CA 53.373 53.373 57.630 -4.257 RESID 55 (W): CB 26.496 26.496 31.516 -5.020 RESID 55 (W): H 7.579 7.579 8.606 -1.027 RESID 56 (T): N 124.938 124.938 120.617 4.321 RESID 56 (T): HA 4.751 4.751 5.361 -0.610 RESID 56 (T): C 169.682 169.682 173.405 -3.723 RESID 56 (T): CA 56.498 56.498 60.296 -3.798 RESID 56 (T): CB 69.624 69.624 71.275 -1.651 RESID 56 (T): H 7.493 7.493 7.320 0.173 RESID 57 (A): N 126.813 126.813 122.838 3.975 RESID 57 (A): HA 3.680 3.680 4.901 -1.221 RESID 57 (A): C 175.139 175.139 176.761 -1.622 RESID 57 (A): CA 48.373 48.373 49.664 -1.291 RESID 57 (A): CB 16.496 16.496 20.779 -4.283 RESID 57 (A): H 6.501 6.501 8.121 -1.620 RESID 58 (Q): N 121.188 121.188 121.141 0.047 RESID 58 (Q): HA 4.639 4.639 4.290 0.349 RESID 58 (Q): C 172.093 172.093 177.295 -5.202 RESID 58 (Q): CA 56.720 56.720 58.826 -2.106 RESID 58 (Q): CB 26.140 26.140 29.314 -3.174 RESID 58 (Q): H 8.608 8.608 8.303 0.305 RESID 59 (S): N 109.483 109.483 114.469 -4.986 RESID 59 (S): HA 4.285 4.285 4.340 -0.055 RESID 59 (S): C 171.207 171.207 173.541 -2.334 RESID 59 (S): CA 52.930 52.930 58.289 -5.359 RESID 59 (S): CB 63.130 63.130 62.801 0.329 RESID 59 (S): H 6.743 6.743 8.211 -1.468 RESID 60 (N): N 119.313 119.313 116.115 3.198 RESID 60 (N): HA 3.983 3.983 4.202 -0.219 RESID 60 (N): C 170.818 170.818 173.513 -2.695 RESID 60 (N): CA 47.747 47.747 53.778 -6.031 RESID 60 (N): CB 33.997 33.997 37.076 -3.079 RESID 60 (N): H 8.145 8.145 8.319 -0.174 RESID 61 (S): N 117.331 117.331 112.194 5.137 RESID 61 (S): HA 4.581 4.581 3.686 0.895 RESID 61 (S): C 169.688 169.688 174.528 -4.840 RESID 61 (S): CA 54.030 54.030 55.744 -1.714 RESID 61 (S): CB 62.306 62.306 64.739 -2.433 RESID 61 (S): H 6.349 6.349 7.344 -0.995 RESID 62 (A): N 123.063 123.063 125.070 -2.007 RESID 62 (A): HA 4.625 4.625 4.032 0.593 RESID 62 (A): C 175.129 175.129 178.073 -2.944 RESID 62 (A): CA 50.248 50.248 54.337 -4.089 RESID 62 (A): CB 15.871 15.871 18.649 -2.778 RESID 62 (A): H 8.812 8.812 8.000 0.812 RESID 63 (K): N 117.895 117.895 115.526 2.369 RESID 63 (K): HA 4.467 4.467 4.151 0.316 RESID 63 (K): C 173.977 173.977 176.881 -2.904 RESID 63 (K): CA 53.351 53.351 57.155 -3.804 RESID 63 (K): CB 29.777 29.777 31.628 -1.851 RESID 63 (K): H 8.107 8.107 7.789 0.318 RESID 64 (E): N 119.625 119.625 121.349 -1.724 RESID 64 (E): HA 4.350 4.350 3.729 0.621 RESID 64 (E): CA 52.410 52.410 56.579 -4.169 RESID 64 (E): CB 27.230 27.230 30.903 -3.673 RESID 64 (E): H 7.389 7.389 7.436 -0.047 RESID 65 (W): N 111.188 111.188 119.564 -8.376 RESID 65 (W): HA 5.004 5.004 4.912 0.092 RESID 65 (W): C 169.955 169.955 173.578 -3.623 RESID 65 (W): CA 53.373 53.373 54.659 -1.286 RESID 65 (W): CB 28.372 28.372 31.192 -2.820 RESID 65 (W): H 8.747 8.747 7.300 1.447 RESID 66 (L): N 119.000 119.000 122.897 -3.897 RESID 66 (L): HA 4.184 4.184 4.704 -0.519 RESID 66 (L): C 171.627 171.627 174.440 -2.813 RESID 66 (L): CA 50.880 50.880 53.617 -2.736 RESID 66 (L): CB 42.040 42.040 45.535 -3.495 RESID 66 (L): H 7.322 7.322 8.729 -1.407 RESID 67 (Q): N 126.813 126.813 124.898 1.915 RESID 67 (Q): HA 5.473 5.473 4.952 0.521 RESID 67 (Q): C 170.955 170.955 173.833 -2.878 RESID 67 (Q): CA 51.498 51.498 53.473 -1.975 RESID 67 (Q): CB 31.450 31.450 32.862 -1.412 RESID 67 (Q): H 9.649 9.649 9.092 0.557 RESID 68 (V): N 123.688 123.688 122.565 1.123 RESID 68 (V): HA 4.553 4.553 4.952 -0.399 RESID 68 (V): C 171.409 171.409 174.408 -2.999 RESID 68 (V): CA 58.373 58.373 60.878 -2.505 RESID 68 (V): CB 33.372 33.372 33.819 -0.447 RESID 68 (V): H 9.274 9.274 8.911 0.363 RESID 69 (D): N 125.563 125.563 125.346 0.217 RESID 69 (D): HA 4.728 4.728 5.457 -0.729 RESID 69 (D): C 173.626 173.626 176.073 -2.447 RESID 69 (D): CA 49.523 49.523 52.975 -3.452 RESID 69 (D): CB 39.057 39.057 43.092 -4.035 RESID 69 (D): H 8.697 8.697 8.758 -0.061 RESID 70 (L): N 124.313 124.313 119.241 5.072 RESID 70 (L): HA 3.995 3.995 4.786 -0.791 RESID 70 (L): C 176.284 176.284 177.822 -1.538 RESID 70 (L): CA 53.360 53.360 53.820 -0.460 RESID 70 (L): CB 38.995 38.995 42.881 -3.886 RESID 70 (L): H 9.392 9.392 8.542 0.850 RESID 71 (G): N 111.501 111.501 109.162 2.339 RESID 71 (G): C 169.373 169.373 175.469 -6.096 RESID 71 (G): CA 42.747 42.747 46.769 -4.022 RESID 71 (G): H 9.004 9.004 8.146 0.858 RESID 72 (T): N 112.126 112.126 114.010 -1.884 RESID 72 (T): HA 4.165 4.165 4.256 -0.091 RESID 72 (T): C 168.700 168.700 174.649 -5.949 RESID 72 (T): CA 56.498 56.498 61.849 -5.351 RESID 72 (T): CB 66.498 66.498 69.277 -2.779 RESID 72 (T): H 7.314 7.314 7.984 -0.670 RESID 73 (Q): N 120.250 120.250 120.005 0.245 RESID 73 (Q): HA 3.844 3.844 4.114 -0.270 RESID 73 (Q): C 172.891 172.891 174.585 -1.694 RESID 73 (Q): CA 53.998 53.998 56.921 -2.923 RESID 73 (Q): CB 26.496 26.496 27.988 -1.492 RESID 73 (Q): H 7.837 7.837 8.147 -0.310 RESID 74 (R): N 124.313 124.313 120.883 3.430 RESID 74 (R): HA 4.627 4.627 4.760 -0.133 RESID 74 (R): C 171.255 171.255 175.422 -4.167 RESID 74 (R): CA 50.248 50.248 53.918 -3.670 RESID 74 (R): CB 30.872 30.872 33.137 -2.265 RESID 74 (R): H 8.445 8.445 8.214 0.231 RESID 75 (Q): N 121.188 121.188 123.583 -2.395 RESID 75 (Q): HA 4.643 4.643 4.712 -0.069 RESID 75 (Q): C 171.250 171.250 175.749 -4.499 RESID 75 (Q): CA 53.141 53.141 55.531 -2.390 RESID 75 (Q): CB 26.549 26.549 29.621 -3.072 RESID 75 (Q): H 8.554 8.554 8.663 -0.109 RESID 76 (V): N 130.250 130.250 122.690 7.560 RESID 76 (V): HA 4.254 4.254 4.457 -0.203 RESID 76 (V): C 172.746 172.746 175.226 -2.480 RESID 76 (V): CA 60.248 60.248 60.891 -0.642 RESID 76 (V): CB 28.997 28.997 32.634 -3.637 RESID 76 (V): H 8.880 8.880 8.959 -0.079 RESID 77 (T): N 113.376 113.376 116.849 -3.473 RESID 77 (T): HA 4.386 4.386 4.591 -0.205 RESID 77 (T): C 172.844 172.844 173.372 -0.528 RESID 77 (T): CA 58.373 58.373 61.864 -3.490 RESID 77 (T): CB 67.748 67.748 69.391 -1.643 RESID 77 (T): H 9.274 9.274 9.087 0.187 RESID 78 (G): N 110.563 110.563 108.266 2.297 RESID 78 (G): C 168.437 168.437 171.849 -3.412 RESID 78 (G): CA 43.372 43.372 45.688 -2.317 RESID 78 (G): H 7.637 7.637 7.567 0.070 RESID 79 (I): N 117.729 117.729 115.249 2.480 RESID 79 (I): HA 4.807 4.807 4.914 -0.107 RESID 79 (I): C 168.322 168.322 173.190 -4.868 RESID 79 (I): CA 56.969 56.969 60.553 -3.583 RESID 79 (I): CB 39.529 39.529 42.276 -2.747 RESID 79 (I): H 8.401 8.401 8.850 -0.449 RESID 80 (I): N 124.625 124.625 121.888 2.737 RESID 80 (I): HA 5.065 5.065 4.560 0.505 RESID 80 (I): C 172.553 172.553 173.092 -0.539 RESID 80 (I): CA 57.123 57.123 60.884 -3.761 RESID 80 (I): CB 38.372 38.372 42.729 -4.357 RESID 80 (I): H 8.599 8.599 9.117 -0.518 RESID 81 (T): N 112.126 112.126 122.287 -10.161 RESID 81 (T): HA 5.563 5.563 5.347 0.216 RESID 81 (T): C 171.547 171.547 172.508 -0.961 RESID 81 (T): CA 57.123 57.123 59.368 -2.245 RESID 81 (T): CB 70.249 70.249 70.996 -0.746 RESID 81 (T): H 8.116 8.116 8.448 -0.332 RESID 82 (Q): N 124.313 124.313 122.978 1.335 RESID 82 (Q): HA 4.738 4.738 4.715 0.023 RESID 82 (Q): C 173.459 173.459 174.190 -0.731 RESID 82 (Q): CA 51.840 51.840 54.751 -2.911 RESID 82 (Q): CB 33.430 33.430 34.083 -0.653 RESID 82 (Q): H 8.833 8.833 8.303 0.530 RESID 83 (G): N 112.703 112.703 109.547 3.156 RESID 83 (G): C 170.042 170.042 172.636 -2.594 RESID 83 (G): CA 41.939 41.939 44.112 -2.173 RESID 83 (G): H 8.898 8.898 8.240 0.658 RESID 84 (A): N 119.938 119.938 120.598 -0.660 RESID 84 (A): HA 4.619 4.619 4.810 -0.191 RESID 84 (A): C 171.587 171.587 175.106 -3.519 RESID 84 (A): CA 50.248 50.248 50.525 -0.277 RESID 84 (A): CB 18.371 18.371 21.871 -3.500 RESID 84 (A): H 9.176 9.176 8.270 0.906 RESID 85 (R): N 118.063 118.063 117.028 1.035 RESID 85 (R): HA 5.149 5.149 4.569 0.580 RESID 85 (R): C 171.346 171.346 174.243 -2.897 RESID 85 (R): CA 52.123 52.123 55.019 -2.896 RESID 85 (R): CB 31.497 31.497 32.971 -1.474 RESID 85 (R): H 8.219 8.219 8.481 -0.262 RESID 86 (D): N 123.688 123.688 122.250 1.438 RESID 86 (D): HA 4.930 4.930 4.740 0.190 RESID 86 (D): C 173.298 173.298 175.447 -2.149 RESID 86 (D): CA 50.248 50.248 52.760 -2.512 RESID 86 (D): CB 39.622 39.622 40.881 -1.259 RESID 86 (D): H 8.325 8.325 8.671 -0.346 RESID 87 (F): N 125.563 125.563 118.873 6.690 RESID 87 (F): HA 3.917 3.917 4.191 -0.274 RESID 87 (F): C 172.922 172.922 176.503 -3.581 RESID 87 (F): CA 57.123 57.123 58.001 -0.878 RESID 87 (F): CB 33.997 33.997 38.010 -4.013 RESID 87 (F): H 8.835 8.835 7.385 1.450 RESID 88 (G): N 104.822 104.822 110.269 -5.447 RESID 88 (G): C 168.629 168.629 173.452 -4.823 RESID 88 (G): CA 42.480 42.480 44.869 -2.389 RESID 88 (G): H 8.333 8.333 8.372 -0.039 RESID 89 (H): N 119.318 119.318 122.960 -3.642 RESID 89 (H): HA 4.684 4.684 4.770 -0.086 RESID 89 (H): C 171.863 171.863 174.010 -2.147 RESID 89 (H): CA 52.883 52.883 54.379 -1.496 RESID 89 (H): CB 27.840 27.840 30.586 -2.746 RESID 89 (H): H 8.020 8.020 7.968 0.052 RESID 90 (I): N 119.318 119.318 127.060 -7.742 RESID 90 (I): HA 3.883 3.883 4.041 -0.158 RESID 90 (I): C 172.641 172.641 175.351 -2.710 RESID 90 (I): CA 60.214 60.214 62.321 -2.107 RESID 90 (I): CB 35.531 35.531 38.327 -2.796 RESID 90 (I): H 9.123 9.123 8.835 0.288 RESID 91 (Q): N 126.188 126.188 125.581 0.607 RESID 91 (Q): HA 5.230 5.230 4.683 0.547 RESID 91 (Q): C 170.761 170.761 174.504 -3.743 RESID 91 (Q): CA 51.251 51.251 54.041 -2.790 RESID 91 (Q): CB 29.010 29.010 31.984 -2.974 RESID 91 (Q): H 8.569 8.569 8.348 0.221 RESID 92 (Y): N 114.001 114.001 115.090 -1.089 RESID 92 (Y): HA 5.207 5.207 5.047 0.160 RESID 92 (Y): C 170.556 170.556 173.239 -2.683 RESID 92 (Y): CA 53.998 53.998 57.146 -3.148 RESID 92 (Y): CB 35.872 35.872 39.806 -3.934 RESID 92 (Y): H 7.808 7.808 8.706 -0.898 RESID 93 (V): N 121.500 121.500 118.131 3.369 RESID 93 (V): HA 4.291 4.291 4.473 -0.182 RESID 93 (V): C 171.985 171.985 174.927 -2.942 RESID 93 (V): CA 61.498 61.498 60.811 0.687 RESID 93 (V): CB 29.622 29.622 33.926 -4.304 RESID 93 (V): H 10.249 10.249 8.387 1.862 RESID 94 (A): N 133.375 133.375 129.120 4.255 RESID 94 (A): HA 5.049 5.049 4.487 0.562 RESID 94 (A): C 176.128 176.128 177.042 -0.914 RESID 94 (A): CA 49.623 49.623 53.595 -3.972 RESID 94 (A): CB 17.121 17.121 20.040 -2.919 RESID 94 (A): H 9.007 9.007 8.713 0.294 RESID 95 (S): N 113.404 113.404 112.063 1.341 RESID 95 (S): HA 5.243 5.243 5.119 0.124 RESID 95 (S): C 170.956 170.956 173.030 -2.074 RESID 95 (S): CA 55.936 55.936 56.544 -0.608 RESID 95 (S): CB 61.880 61.880 64.502 -2.622 RESID 95 (S): H 8.130 8.130 7.830 0.300 RESID 96 (Y): N 117.750 117.750 120.418 -2.668 RESID 96 (Y): HA 5.427 5.427 5.198 0.229 RESID 96 (Y): C 169.423 169.423 172.935 -3.512 RESID 96 (Y): CA 54.735 54.735 56.473 -1.738 RESID 96 (Y): CB 37.570 37.570 40.635 -3.065 RESID 96 (Y): H 8.421 8.421 8.752 -0.331 RESID 97 (K): N 119.641 119.641 120.320 -0.679 RESID 97 (K): HA 5.311 5.311 4.856 0.455 RESID 97 (K): C 172.713 172.713 174.431 -1.718 RESID 97 (K): CA 52.245 52.245 54.821 -2.576 RESID 97 (K): CB 34.100 34.100 36.553 -2.453 RESID 97 (K): H 9.256 9.256 8.589 0.667 RESID 98 (V): N 121.813 121.813 125.321 -3.508 RESID 98 (V): HA 5.063 5.063 4.394 0.669 RESID 98 (V): C 170.680 170.680 173.352 -2.672 RESID 98 (V): CA 58.998 58.998 60.829 -1.831 RESID 98 (V): CB 32.747 32.747 34.237 -1.490 RESID 98 (V): H 9.971 9.971 8.824 1.147 RESID 99 (A): N 126.813 126.813 130.788 -3.975 RESID 99 (A): HA 5.654 5.654 5.287 0.367 RESID 99 (A): C 173.000 173.000 175.550 -2.550 RESID 99 (A): CA 46.497 46.497 49.697 -3.200 RESID 99 (A): CB 21.496 21.496 22.363 -0.867 RESID 99 (A): H 9.149 9.149 8.879 0.270 RESID 100 (H): N 116.813 116.813 120.520 -3.707 RESID 100 (H): HA 5.894 5.894 4.775 1.119 RESID 100 (H): C 170.442 170.442 173.821 -3.379 RESID 100 (H): CA 51.498 51.498 54.614 -3.116 RESID 100 (H): CB 30.872 30.872 34.076 -3.204 RESID 100 (H): H 9.177 9.177 8.953 0.224 RESID 101 (S): N 112.837 112.837 117.450 -4.613 RESID 101 (S): HA 4.716 4.716 5.402 -0.686 RESID 101 (S): C 171.390 171.390 173.730 -2.340 RESID 101 (S): CA 54.580 54.580 57.140 -2.560 RESID 101 (S): CB 61.560 61.560 65.537 -3.977 RESID 101 (S): H 8.715 8.715 8.714 0.001 RESID 102 (D): N 126.188 126.188 125.745 0.443 RESID 102 (D): HA 5.124 5.124 4.663 0.461 RESID 102 (D): C 173.389 173.389 176.562 -3.173 RESID 102 (D): CA 52.941 52.941 55.855 -2.914 RESID 102 (D): CB 39.625 39.625 41.428 -1.804 RESID 102 (D): H 9.113 9.113 8.886 0.227 RESID 103 (D): N 117.555 117.555 117.832 -0.277 RESID 103 (D): HA 4.685 4.685 4.668 0.017 RESID 103 (D): C 174.017 174.017 176.864 -2.847 RESID 103 (D): CA 50.520 50.520 54.291 -3.771 RESID 103 (D): CB 39.240 39.240 42.012 -2.772 RESID 103 (D): H 7.977 7.977 8.342 -0.365 RESID 104 (G): N 112.126 112.126 107.558 4.568 RESID 104 (G): C 169.676 169.676 175.473 -5.797 RESID 104 (G): CA 41.497 41.497 45.363 -3.866 RESID 104 (G): H 8.199 8.199 8.372 -0.173 RESID 105 (V): N 121.188 121.188 120.500 0.688 RESID 105 (V): HA 3.783 3.783 4.328 -0.545 RESID 105 (V): C 172.402 172.402 174.857 -2.455 RESID 105 (V): CA 60.873 60.873 63.176 -2.303 RESID 105 (V): CB 31.497 31.497 31.969 -0.472 RESID 105 (V): H 7.968 7.968 7.946 0.022 RESID 106 (Q): N 120.875 120.875 121.466 -0.591 RESID 106 (Q): HA 4.382 4.382 4.165 0.217 RESID 106 (Q): C 173.365 173.365 174.728 -1.363 RESID 106 (Q): CA 51.797 51.797 54.970 -3.173 RESID 106 (Q): CB 26.496 26.496 28.081 -1.585 RESID 106 (Q): H 8.891 8.891 7.987 0.904 RESID 107 (W): N 128.688 128.688 126.757 1.931 RESID 107 (W): HA 4.392 4.392 4.986 -0.594 RESID 107 (W): C 172.642 172.642 176.712 -4.070 RESID 107 (W): CA 54.623 54.623 53.806 0.817 RESID 107 (W): CB 28.997 28.997 28.448 0.549 RESID 107 (W): H 8.938 8.938 8.153 0.785 RESID 108 (T): N 121.500 121.500 121.452 0.048 RESID 108 (T): HA 4.200 4.200 4.413 -0.213 RESID 108 (T): C 170.541 170.541 173.785 -3.244 RESID 108 (T): CA 58.998 58.998 62.471 -3.473 RESID 108 (T): CB 67.748 67.748 69.080 -1.332 RESID 108 (T): H 8.967 8.967 9.082 -0.115 RESID 109 (V): N 128.063 128.063 123.719 4.344 RESID 109 (V): HA 4.163 4.163 4.468 -0.305 RESID 109 (V): C 173.011 173.011 175.165 -2.154 RESID 109 (V): CA 59.623 59.623 60.017 -0.395 RESID 109 (V): CB 28.997 28.997 32.453 -3.456 RESID 109 (V): H 8.720 8.720 8.468 0.252 RESID 110 (Y): N 129.625 129.625 127.024 2.601 RESID 110 (Y): HA 4.134 4.134 4.386 -0.252 RESID 110 (Y): C 172.043 172.043 175.700 -3.657 RESID 110 (Y): CA 57.742 57.742 57.440 0.302 RESID 110 (Y): CB 36.040 36.040 36.104 -0.064 RESID 110 (Y): H 9.250 9.250 7.778 1.472 RESID 111 (E): N 128.688 128.688 123.371 5.317 RESID 111 (E): HA 4.582 4.582 4.356 0.226 RESID 111 (E): C 171.799 171.799 175.911 -4.112 RESID 111 (E): CA 51.498 51.498 56.677 -5.179 RESID 111 (E): CB 30.872 30.872 30.684 0.188 RESID 111 (E): H 7.531 7.531 8.149 -0.618 RESID 112 (E): N 116.640 116.640 118.984 -2.344 RESID 112 (E): HA 4.231 4.231 4.393 -0.162 RESID 112 (E): C 173.234 173.234 176.353 -3.119 RESID 112 (E): CA 53.373 53.373 57.547 -4.174 RESID 112 (E): CB 31.497 31.497 30.623 0.874 RESID 112 (E): H 8.032 8.032 8.696 -0.664 RESID 113 (Q): N 120.026 120.026 119.744 0.282 RESID 113 (Q): HA 3.805 3.805 4.338 -0.533 RESID 113 (Q): C 173.764 173.764 176.946 -3.182 RESID 113 (Q): CA 53.756 53.756 56.893 -3.137 RESID 113 (Q): CB 23.750 23.750 29.786 -6.036 RESID 113 (Q): H 9.371 9.371 8.241 1.131 RESID 114 (G): N 104.938 104.938 109.332 -4.394 RESID 114 (G): C 171.267 171.267 173.815 -2.548 RESID 114 (G): CA 42.747 42.747 44.571 -1.824 RESID 114 (G): H 8.749 8.749 8.447 0.302 RESID 115 (S): N 113.391 113.391 114.439 -1.048 RESID 115 (S): HA 4.689 4.689 4.440 0.249 RESID 115 (S): C 170.661 170.661 173.250 -2.589 RESID 115 (S): CA 53.998 53.998 59.429 -5.431 RESID 115 (S): CB 62.940 62.940 62.907 0.033 RESID 115 (S): H 7.480 7.480 8.082 -0.602 RESID 116 (S): N 118.362 118.362 108.785 9.577 RESID 116 (S): HA 4.127 4.127 4.474 -0.347 RESID 116 (S): C 171.149 171.149 173.173 -2.024 RESID 116 (S): CA 56.520 56.520 58.160 -1.640 RESID 116 (S): CB 60.320 60.320 63.535 -3.215 RESID 116 (S): H 8.617 8.617 8.123 0.494 RESID 117 (K): N 127.630 127.630 122.467 5.163 RESID 117 (K): HA 4.115 4.115 4.573 -0.458 RESID 117 (K): C 171.604 171.604 176.709 -5.105 RESID 117 (K): CA 52.780 52.780 54.480 -1.700 RESID 117 (K): CB 31.100 31.100 33.886 -2.786 RESID 117 (K): H 8.393 8.393 8.037 0.356 RESID 118 (V): N 128.063 128.063 119.238 8.825 RESID 118 (V): HA 4.031 4.031 4.055 -0.024 RESID 118 (V): C 173.267 173.267 175.190 -1.923 RESID 118 (V): CA 58.998 58.998 62.808 -3.810 RESID 118 (V): CB 27.747 27.747 32.449 -4.702 RESID 118 (V): H 8.486 8.486 8.277 0.209 RESID 119 (F): N 128.375 128.375 120.896 7.479 RESID 119 (F): HA 3.955 3.955 4.699 -0.745 RESID 119 (F): C 173.331 173.331 173.820 -0.489 RESID 119 (F): CA 55.873 55.873 56.864 -0.990 RESID 119 (F): CB 36.497 36.497 40.198 -3.701 RESID 119 (F): H 9.197 9.197 8.527 0.670 RESID 120 (Q): N 119.938 119.938 122.236 -2.298 RESID 120 (Q): HA 3.980 3.980 5.040 -1.060 RESID 120 (Q): C 172.287 172.287 175.500 -3.213 RESID 120 (Q): CA 53.373 53.373 53.159 0.214 RESID 120 (Q): CB 25.871 25.871 31.346 -5.475 RESID 120 (Q): H 8.798 8.798 8.307 0.491 RESID 121 (G): N 112.751 112.751 108.311 4.440 RESID 121 (G): C 169.807 169.807 172.782 -2.975 RESID 121 (G): CA 40.872 40.872 44.553 -3.681 RESID 121 (G): H 7.969 7.969 8.626 -0.657 RESID 122 (N): N 119.938 119.938 122.550 -2.612 RESID 122 (N): HA 4.297 4.297 4.950 -0.653 RESID 122 (N): C 169.146 169.146 175.248 -6.102 RESID 122 (N): CA 53.373 53.373 52.499 0.874 RESID 122 (N): CB 40.872 40.872 40.210 0.662 RESID 122 (N): H 8.279 8.279 8.330 -0.051 RESID 123 (L): N 114.313 114.313 123.156 -8.843 RESID 123 (L): HA 3.848 3.848 3.974 -0.126 RESID 123 (L): C 172.092 172.092 176.886 -4.794 RESID 123 (L): CA 51.498 51.498 56.677 -5.179 RESID 123 (L): CB 41.497 41.497 42.379 -0.882 RESID 123 (L): H 8.416 8.416 8.776 -0.360 RESID 124 (D): N 115.563 115.563 111.854 3.709 RESID 124 (D): HA 3.976 3.976 4.376 -0.400 RESID 124 (D): C 171.626 171.626 174.825 -3.199 RESID 124 (D): CA 50.040 50.040 53.453 -3.413 RESID 124 (D): CB 37.480 37.480 41.964 -4.484 RESID 124 (D): H 6.768 6.768 7.492 -0.724 RESID 125 (N): N 106.813 106.813 117.534 -10.721 RESID 125 (N): HA 4.503 4.503 4.731 -0.228 RESID 125 (N): C 170.395 170.395 175.243 -4.848 RESID 125 (N): CA 52.123 52.123 55.559 -3.436 RESID 125 (N): CB 35.247 35.247 38.878 -3.631 RESID 125 (N): H 8.638 8.638 8.743 -0.105 RESID 126 (N): N 113.376 113.376 117.941 -4.565 RESID 126 (N): HA 5.091 5.091 4.656 0.435 RESID 126 (N): C 174.859 174.859 175.326 -0.467 RESID 126 (N): CA 50.248 50.248 54.209 -3.962 RESID 126 (N): CB 39.622 39.622 38.951 0.671 RESID 126 (N): H 7.781 7.781 8.071 -0.290 RESID 127 (S): N 121.403 121.403 116.026 5.377 RESID 127 (S): HA 3.972 3.972 4.332 -0.360 RESID 127 (S): C 171.620 171.620 174.062 -2.442 RESID 127 (S): CA 57.630 57.630 59.389 -1.759 RESID 127 (S): CB 58.515 58.515 63.843 -5.328 RESID 127 (S): H 9.296 9.296 8.148 1.148 RESID 128 (H): N 123.065 123.065 120.912 2.153 RESID 128 (H): HA 4.528 4.528 5.461 -0.933 RESID 128 (H): C 173.986 173.986 174.173 -0.187 RESID 128 (H): CA 52.123 52.123 53.694 -1.571 RESID 128 (H): CB 29.622 29.622 31.135 -1.513 RESID 128 (H): H 9.011 9.011 8.687 0.324 RESID 129 (K): N 122.465 122.465 123.360 -0.895 RESID 129 (K): HA 4.717 4.717 4.287 0.430 RESID 129 (K): C 171.766 171.766 174.777 -3.011 RESID 129 (K): CA 52.172 52.172 56.257 -4.085 RESID 129 (K): CB 31.037 31.037 35.062 -4.025 RESID 129 (K): H 8.282 8.282 8.457 -0.175 RESID 130 (K): N 134.203 134.203 120.048 14.155 RESID 130 (K): HA 5.071 5.071 4.489 0.582 RESID 130 (K): C 172.047 172.047 175.063 -3.016 RESID 130 (K): CA 51.820 51.820 56.627 -4.807 RESID 130 (K): CB 31.150 31.150 34.639 -3.489 RESID 130 (K): H 9.318 9.318 8.532 0.786 RESID 131 (N): N 124.625 124.625 115.462 9.163 RESID 131 (N): HA 5.062 5.062 4.867 0.195 RESID 131 (N): C 169.738 169.738 172.727 -2.989 RESID 131 (N): CA 49.623 49.623 52.836 -3.213 RESID 131 (N): CB 40.247 40.247 42.047 -1.800 RESID 131 (N): H 9.109 9.109 8.074 1.035 RESID 132 (I): N 120.250 120.250 118.672 1.578 RESID 132 (I): HA 4.181 4.181 4.176 0.005 RESID 132 (I): C 173.527 173.527 176.675 -3.148 RESID 132 (I): CA 55.873 55.873 60.183 -4.310 RESID 132 (I): CB 36.497 36.497 38.345 -1.848 RESID 132 (I): H 8.528 8.528 8.151 0.377 RESID 133 (F): N 126.500 126.500 117.831 8.669 RESID 133 (F): HA 4.747 4.747 4.557 0.190 RESID 133 (F): C 173.046 173.046 175.285 -2.239 RESID 133 (F): CA 52.748 52.748 56.409 -3.661 RESID 133 (F): CB 34.622 34.622 36.135 -1.513 RESID 133 (F): H 7.928 7.928 7.820 0.108 RESID 134 (E): N 125.250 125.250 121.675 3.575 RESID 134 (E): HA 4.067 4.067 4.014 0.053 RESID 134 (E): C 174.143 174.143 176.678 -2.535 RESID 134 (E): CA 56.498 56.498 57.906 -1.408 RESID 134 (E): CB 27.121 27.121 29.896 -2.775 RESID 134 (E): H 8.537 8.537 8.132 0.405 RESID 135 (K): N 116.343 116.343 116.752 -0.409 RESID 135 (K): HA 4.872 4.872 4.522 0.350 RESID 135 (K): CA 50.045 50.045 54.387 -4.342 RESID 135 (K): CB 30.255 30.255 33.448 -3.193 RESID 135 (K): H 7.819 7.819 8.050 -0.231 RESID 136 (P): HA 4.279 4.279 4.776 -0.497 RESID 136 (P): C 172.119 172.119 175.776 -3.657 RESID 136 (P): CA 61.117 61.117 62.750 -1.633 RESID 136 (P): CB 30.550 30.550 32.439 -1.889 RESID 137 (F): N 115.563 115.563 117.490 -1.927 RESID 137 (F): HA 5.053 5.053 4.626 0.427 RESID 137 (F): C 170.026 170.026 174.182 -4.156 RESID 137 (F): CA 50.248 50.248 57.463 -7.215 RESID 137 (F): CB 38.372 38.372 42.669 -4.297 RESID 137 (F): H 6.978 6.978 8.226 -1.248 RESID 138 (M): N 118.375 118.375 120.009 -1.634 RESID 138 (M): HA 5.435 5.435 4.888 0.547 RESID 138 (M): C 173.738 173.738 175.078 -1.340 RESID 138 (M): CA 49.623 49.623 55.928 -6.304 RESID 138 (M): CB 29.160 29.160 33.374 -4.214 RESID 138 (M): H 8.373 8.373 8.796 -0.423 RESID 139 (A): N 124.000 124.000 124.230 -0.230 RESID 139 (A): HA 4.902 4.902 4.750 0.152 RESID 139 (A): C 172.524 172.524 175.057 -2.533 RESID 139 (A): CA 49.623 49.623 52.298 -2.675 RESID 139 (A): CB 21.496 21.496 22.278 -0.782 RESID 139 (A): H 9.138 9.138 8.599 0.539 RESID 140 (R): N 118.375 118.375 120.593 -2.218 RESID 140 (R): HA 4.793 4.793 4.819 -0.026 RESID 140 (R): C 169.878 169.878 175.022 -5.144 RESID 140 (R): CA 53.935 53.935 55.948 -2.013 RESID 140 (R): CB 29.432 29.432 34.160 -4.728 RESID 140 (R): H 7.584 7.584 8.880 -1.296 RESID 141 (Y): N 114.631 114.631 120.554 -5.923 RESID 141 (Y): HA 5.770 5.770 5.535 0.235 RESID 141 (Y): C 173.531 173.531 172.658 0.873 RESID 141 (Y): CA 52.569 52.569 57.054 -4.485 RESID 141 (Y): CB 40.260 40.260 41.782 -1.522 RESID 141 (Y): H 8.703 8.703 8.196 0.507 RESID 142 (V): N 120.250 120.250 121.749 -1.499 RESID 142 (V): HA 5.143 5.143 4.332 0.811 RESID 142 (V): C 171.686 171.686 172.938 -1.252 RESID 142 (V): CA 58.373 58.373 58.997 -0.624 RESID 142 (V): CB 33.997 33.997 35.393 -1.396 RESID 142 (V): H 9.028 9.028 8.555 0.473 RESID 143 (R): N 125.250 125.250 123.127 2.123 RESID 143 (R): HA 5.674 5.674 4.819 0.855 RESID 143 (R): C 172.376 172.376 174.398 -2.022 RESID 143 (R): CA 51.498 51.498 54.102 -2.604 RESID 143 (R): CB 33.060 33.060 33.627 -0.567 RESID 143 (R): H 9.607 9.607 8.463 1.144 RESID 144 (V): N 121.188 121.188 119.746 1.442 RESID 144 (V): HA 4.321 4.321 5.266 -0.945 RESID 144 (V): C 171.779 171.779 173.585 -1.806 RESID 144 (V): CA 59.623 59.623 59.552 0.071 RESID 144 (V): CB 30.247 30.247 35.197 -4.950 RESID 144 (V): H 8.708 8.708 9.009 -0.301 RESID 145 (L): N 127.200 127.200 124.135 3.065 RESID 145 (L): HA 4.226 4.226 5.151 -0.925 RESID 145 (L): CA 48.621 48.621 51.896 -3.275 RESID 145 (L): CB 38.177 38.177 46.749 -8.572 RESID 145 (L): H 8.806 8.806 8.635 0.171 RESID 146 (P): HA 4.465 4.465 4.811 -0.346 RESID 146 (P): C 172.968 172.968 175.801 -2.833 RESID 146 (P): CA 61.286 61.286 63.147 -1.861 RESID 146 (P): CB 30.337 30.337 32.778 -2.441 RESID 147 (V): N 124.000 124.000 120.652 3.348 RESID 147 (V): HA 4.267 4.267 4.376 -0.109 RESID 147 (V): C 172.048 172.048 176.404 -4.356 RESID 147 (V): CA 60.873 60.873 62.854 -1.981 RESID 147 (V): CB 30.872 30.872 33.476 -2.604 RESID 147 (V): H 9.072 9.072 8.605 0.467 RESID 148 (S): N 111.753 111.753 116.420 -4.667 RESID 148 (S): HA 3.739 3.739 4.717 -0.978 RESID 148 (S): C 171.417 171.417 173.054 -1.637 RESID 148 (S): CA 54.550 54.550 57.796 -3.246 RESID 148 (S): CB 63.030 63.030 64.586 -1.556 RESID 148 (S): H 7.938 7.938 7.938 0.000 RESID 149 (W): N 118.688 118.688 124.524 -5.836 RESID 149 (W): HA 5.193 5.193 4.960 0.233 RESID 149 (W): C 169.612 169.612 174.377 -4.765 RESID 149 (W): CA 53.373 53.373 55.701 -2.328 RESID 149 (W): CB 27.747 27.747 31.300 -3.553 RESID 149 (W): H 7.892 7.892 8.210 -0.318 RESID 150 (H): N 120.563 120.563 123.750 -3.187 RESID 150 (H): HA 4.419 4.419 4.698 -0.279 RESID 150 (H): C 172.754 172.754 175.327 -2.573 RESID 150 (H): CA 52.380 52.380 55.313 -2.933 RESID 150 (H): CB 27.232 27.232 31.265 -4.033 RESID 150 (H): H 8.910 8.910 8.619 0.291 RESID 151 (N): N 120.234 120.234 122.779 -2.545 RESID 151 (N): HA 3.817 3.817 4.179 -0.362 RESID 151 (N): C 172.802 172.802 174.530 -1.728 RESID 151 (N): CA 55.790 55.790 55.602 0.188 RESID 151 (N): CB 33.860 33.860 38.233 -4.373 RESID 151 (N): H 8.834 8.834 8.941 -0.107 RESID 152 (R): N 120.345 120.345 118.709 1.636 RESID 152 (R): HA 4.284 4.284 4.523 -0.239 RESID 152 (R): C 170.460 170.460 174.910 -4.450 RESID 152 (R): CA 52.088 52.088 55.053 -2.965 RESID 152 (R): CB 32.910 32.910 32.360 0.550 RESID 152 (R): H 8.857 8.857 8.355 0.502 RESID 153 (I): N 117.125 117.125 126.871 -9.746 RESID 153 (I): HA 3.092 3.092 4.039 -0.947 RESID 153 (I): C 169.144 169.144 174.570 -5.426 RESID 153 (I): CA 58.998 58.998 62.649 -3.651 RESID 153 (I): CB 34.622 34.622 37.127 -2.505 RESID 153 (I): H 6.456 6.456 8.989 -2.533 RESID 154 (T): N 126.813 126.813 122.401 4.412 RESID 154 (T): HA 5.250 5.250 5.079 0.171 RESID 154 (T): C 170.209 170.209 173.539 -3.330 RESID 154 (T): CA 57.748 57.748 61.393 -3.645 RESID 154 (T): CB 69.624 69.624 68.983 0.641 RESID 154 (T): H 5.970 5.970 8.119 -2.149 RESID 155 (L): N 123.766 123.766 122.929 0.837 RESID 155 (L): HA 3.699 3.699 5.380 -1.681 RESID 155 (L): C 172.607 172.607 173.581 -0.974 RESID 155 (L): CA 51.640 51.640 53.558 -1.918 RESID 155 (L): CB 47.818 47.818 45.671 2.147 RESID 155 (L): H 9.256 9.256 8.918 0.338 RESID 156 (R): N 120.868 120.868 116.815 4.053 RESID 156 (R): HA 3.825 3.825 4.804 -0.979 RESID 156 (R): C 172.255 172.255 174.169 -1.914 RESID 156 (R): CA 54.072 54.072 55.130 -1.058 RESID 156 (R): CB 33.362 33.362 32.715 0.647 RESID 156 (R): H 8.576 8.576 8.717 -0.141 RESID 157 (L): N 120.471 120.471 124.466 -3.995 RESID 157 (L): HA 5.327 5.327 4.503 0.824 RESID 157 (L): C 172.753 172.753 176.492 -3.739 RESID 157 (L): CA 52.052 52.052 54.278 -2.226 RESID 157 (L): CB 45.176 45.176 41.702 3.474 RESID 157 (L): H 7.711 7.711 8.590 -0.879 RESID 158 (E): N 120.250 120.250 123.717 -3.467 RESID 158 (E): HA 4.408 4.408 4.686 -0.278 RESID 158 (E): C 171.389 171.389 175.284 -3.895 RESID 158 (E): CA 52.440 52.440 53.880 -1.440 RESID 158 (E): CB 33.990 33.990 32.464 1.526 RESID 158 (E): H 8.877 8.877 8.653 0.224 RESID 159 (L): N 126.250 126.250 120.769 5.481 RESID 159 (L): HA 5.047 5.047 4.860 0.187 RESID 159 (L): C 171.438 171.438 175.053 -3.615 RESID 159 (L): CA 50.437 50.437 53.369 -2.932 RESID 159 (L): CB 44.175 44.175 44.145 0.030 RESID 159 (L): H 9.110 9.110 8.533 0.577 RESID 160 (L): N 119.938 119.938 118.490 1.448 RESID 160 (L): HA 5.106 5.106 5.476 -0.370 RESID 160 (L): C 173.932 173.932 176.750 -2.818 RESID 160 (L): CA 48.998 48.998 53.097 -4.099 RESID 160 (L): CB 41.497 41.497 44.891 -3.394 RESID 160 (L): H 8.016 8.016 8.925 -0.909 RESID 161 (G): N 108.063 108.063 107.258 0.805 RESID 161 (G): C 169.525 169.525 173.694 -4.169 RESID 161 (G): CA 44.622 44.622 44.628 -0.006 RESID 161 (G): H 8.995 8.995 8.523 0.472 RESID 162 (C): N 116.188 116.188 122.127 -5.939 RESID 162 (C): HA 5.056 5.056 4.407 0.649 RESID 162 (C): C 171.731 171.731 175.485 -3.754 RESID 162 (C): CA 52.123 52.123 59.778 -7.655 RESID 162 (C): CB 39.080 39.080 26.954 12.126 RESID 162 (C): H 8.206 8.206 8.429 -0.223 RESID 163 (L): N 124.938 124.938 116.988 7.950 RESID 163 (L): HA 4.230 4.230 4.028 0.202 RESID 163 (L): C 173.587 173.587 175.397 -1.810 RESID 163 (L): CA 52.123 52.123 55.806 -3.683 RESID 163 (L): CB 40.247 40.247 40.608 -0.361 RESID 163 (L): H 8.511 8.511 8.368 0.143 N HA C CA CB H RESID 4 (G): -0.379 ----- -1.530 -2.570 ----- -0.052 RESID 5 (H): -1.442 -0.136 -2.388 -2.335 -2.547 0.062 RESID 6 (G): 1.198 ----- -1.232 -1.978 ----- -0.052 RESID 7 (C): -1.175 -0.118 -3.381 -4.454 13.723 0.090 RESID 8 (S): 3.031 -0.015 -3.179 -5.581 -2.176 0.266 RESID 9 (E): 0.182 -0.464 ----- -2.659 -2.941 0.065 RESID 10 (P): ----- 0.082 -0.779 -2.749 -2.593 ----- RESID 11 (L): 8.214 -0.621 -3.013 -1.320 -1.942 0.222 RESID 12 (G): -4.434 ----- -2.810 -1.744 ----- -0.809 RESID 13 (L): 4.128 -0.145 -0.226 -1.055 -3.019 2.076 RESID 14 (K): 2.511 -0.374 -1.810 -0.728 -3.340 1.343 RESID 15 (N): -1.404 -0.292 -1.074 -4.727 -4.189 0.155 RESID 16 (N): -8.552 -0.712 -2.974 -4.560 -5.352 -0.779 RESID 17 (T): -0.786 0.035 0.807 -0.978 -0.748 0.485 RESID 18 (I): 3.063 -0.182 ----- -2.243 -2.611 -0.398 RESID 19 (P): ----- -0.134 -1.964 -2.740 -1.985 ----- RESID 20 (D): 6.658 -0.756 -1.214 0.844 -2.764 0.376 RESID 21 (S): -3.718 -0.470 -1.982 -0.975 -2.968 0.068 RESID 22 (Q): 3.538 -0.208 -3.172 -2.346 -3.402 -0.167 RESID 23 (M): 2.394 0.476 -4.039 -2.697 -3.997 0.262 RESID 24 (S): 2.651 0.145 1.591 -2.753 -1.494 0.672 RESID 25 (A): -8.526 -0.629 -3.775 -0.957 0.523 0.619 RESID 26 (S): -0.780 1.734 -1.485 -3.480 -0.119 -1.177 RESID 27 (S): 2.187 -0.213 -2.903 -1.723 -3.593 -0.245 RESID 28 (S): -7.213 0.676 -4.236 -0.013 -0.904 0.216 RESID 29 (Y): 3.115 -0.142 -4.987 -3.470 -0.902 0.045 RESID 30 (K): -1.368 0.281 ----- -5.726 -1.170 -0.947 RESID 36 (A): ----- -0.502 -1.814 -0.591 -5.023 ----- RESID 37 (F): -4.321 -0.168 -3.306 -5.562 -2.835 -0.983 RESID 38 (G): -6.019 ----- -2.266 -2.514 ----- -1.049 RESID 39 (W): -4.194 -0.500 ----- -2.058 -2.597 0.968 RESID 41 (P): ----- -0.511 -1.188 -0.042 -3.964 ----- RESID 42 (H): -8.550 1.080 -2.208 -1.892 -2.504 -1.523 RESID 43 (L): 0.410 -0.354 -0.914 -4.481 -4.314 -0.950 RESID 44 (G): 4.116 ----- -2.917 1.844 ----- -0.230 RESID 45 (R): 6.088 0.563 -2.995 -6.042 1.183 1.151 RESID 46 (L): 6.626 -0.835 -2.989 -1.884 -1.565 -0.170 RESID 47 (D): -4.543 -0.080 -2.486 -1.679 -3.955 1.709 RESID 48 (N): 2.262 0.158 -1.916 -1.838 -4.470 -0.176 RESID 49 (Q): 2.178 0.416 -4.301 -5.369 0.216 -0.372 RESID 50 (G): -2.611 ----- -4.976 -4.808 ----- -0.163 RESID 51 (K): 2.269 -0.495 -2.611 -0.255 -2.404 -0.029 RESID 52 (I): -4.579 -1.010 -2.918 -4.877 -3.926 -0.637 RESID 53 (N): 7.812 -0.033 -5.410 -3.603 -3.150 -1.609 RESID 54 (A): -1.393 0.142 -4.158 -3.788 -0.252 -0.682 RESID 55 (W): -9.226 -0.089 -0.477 -4.257 -5.020 -1.027 RESID 56 (T): 4.321 -0.610 -3.723 -3.798 -1.651 0.173 RESID 57 (A): 3.975 -1.221 -1.622 -1.291 -4.283 -1.620 RESID 58 (Q): 0.047 0.349 -5.202 -2.106 -3.174 0.305 RESID 59 (S): -4.986 -0.055 -2.334 -5.359 0.329 -1.468 RESID 60 (N): 3.198 -0.219 -2.695 -6.031 -3.079 -0.174 RESID 61 (S): 5.137 0.895 -4.840 -1.714 -2.433 -0.995 RESID 62 (A): -2.007 0.593 -2.944 -4.089 -2.778 0.812 RESID 63 (K): 2.369 0.316 -2.904 -3.804 -1.851 0.318 RESID 64 (E): -1.724 0.621 ----- -4.169 -3.673 -0.047 RESID 65 (W): -8.376 0.092 -3.623 -1.286 -2.820 1.447 RESID 66 (L): -3.897 -0.519 -2.813 -2.736 -3.495 -1.407 RESID 67 (Q): 1.915 0.521 -2.878 -1.975 -1.412 0.557 RESID 68 (V): 1.123 -0.399 -2.999 -2.505 -0.447 0.363 RESID 69 (D): 0.217 -0.729 -2.447 -3.452 -4.035 -0.061 RESID 70 (L): 5.072 -0.791 -1.538 -0.460 -3.886 0.850 RESID 71 (G): 2.339 ----- -6.096 -4.022 ----- 0.858 RESID 72 (T): -1.884 -0.091 -5.949 -5.351 -2.779 -0.670 RESID 73 (Q): 0.245 -0.270 -1.694 -2.923 -1.492 -0.310 RESID 74 (R): 3.430 -0.133 -4.167 -3.670 -2.265 0.231 RESID 75 (Q): -2.395 -0.069 -4.499 -2.390 -3.072 -0.109 RESID 76 (V): 7.560 -0.203 -2.480 -0.642 -3.637 -0.079 RESID 77 (T): -3.473 -0.205 -0.528 -3.490 -1.643 0.187 RESID 78 (G): 2.297 ----- -3.412 -2.317 ----- 0.070 RESID 79 (I): 2.480 -0.107 -4.868 -3.583 -2.747 -0.449 RESID 80 (I): 2.737 0.505 -0.539 -3.761 -4.357 -0.518 RESID 81 (T): -10.161 0.216 -0.961 -2.245 -0.746 -0.332 RESID 82 (Q): 1.335 0.023 -0.731 -2.911 -0.653 0.530 RESID 83 (G): 3.156 ----- -2.594 -2.173 ----- 0.658 RESID 84 (A): -0.660 -0.191 -3.519 -0.277 -3.500 0.906 RESID 85 (R): 1.035 0.580 -2.897 -2.896 -1.474 -0.262 RESID 86 (D): 1.438 0.190 -2.149 -2.512 -1.259 -0.346 RESID 87 (F): 6.690 -0.274 -3.581 -0.878 -4.013 1.450 RESID 88 (G): -5.447 ----- -4.823 -2.389 ----- -0.039 RESID 89 (H): -3.642 -0.086 -2.147 -1.496 -2.746 0.052 RESID 90 (I): -7.742 -0.158 -2.710 -2.107 -2.796 0.288 RESID 91 (Q): 0.607 0.547 -3.743 -2.790 -2.974 0.221 RESID 92 (Y): -1.089 0.160 -2.683 -3.148 -3.934 -0.898 RESID 93 (V): 3.369 -0.182 -2.942 0.687 -4.304 1.862 RESID 94 (A): 4.255 0.562 -0.914 -3.972 -2.919 0.294 RESID 95 (S): 1.341 0.124 -2.074 -0.608 -2.622 0.300 RESID 96 (Y): -2.668 0.229 -3.512 -1.738 -3.065 -0.331 RESID 97 (K): -0.679 0.455 -1.718 -2.576 -2.453 0.667 RESID 98 (V): -3.508 0.669 -2.672 -1.831 -1.490 1.147 RESID 99 (A): -3.975 0.367 -2.550 -3.200 -0.867 0.270 RESID 100 (H): -3.707 1.119 -3.379 -3.116 -3.204 0.224 RESID 101 (S): -4.613 -0.686 -2.340 -2.560 -3.977 0.001 RESID 102 (D): 0.443 0.461 -3.173 -2.914 -1.804 0.227 RESID 103 (D): -0.277 0.017 -2.847 -3.771 -2.772 -0.365 RESID 104 (G): 4.568 ----- -5.797 -3.866 ----- -0.173 RESID 105 (V): 0.688 -0.545 -2.455 -2.303 -0.472 0.022 RESID 106 (Q): -0.591 0.217 -1.363 -3.173 -1.585 0.904 RESID 107 (W): 1.931 -0.594 -4.070 0.817 0.549 0.785 RESID 108 (T): 0.048 -0.213 -3.244 -3.473 -1.332 -0.115 RESID 109 (V): 4.344 -0.305 -2.154 -0.395 -3.456 0.252 RESID 110 (Y): 2.601 -0.252 -3.657 0.302 -0.064 1.472 RESID 111 (E): 5.317 0.226 -4.112 -5.179 0.188 -0.618 RESID 112 (E): -2.344 -0.162 -3.119 -4.174 0.874 -0.664 RESID 113 (Q): 0.282 -0.533 -3.182 -3.137 -6.036 1.131 RESID 114 (G): -4.394 ----- -2.548 -1.824 ----- 0.302 RESID 115 (S): -1.048 0.249 -2.589 -5.431 0.033 -0.602 RESID 116 (S): 9.577 -0.347 -2.024 -1.640 -3.215 0.494 RESID 117 (K): 5.163 -0.458 -5.105 -1.700 -2.786 0.356 RESID 118 (V): 8.825 -0.024 -1.923 -3.810 -4.702 0.209 RESID 119 (F): 7.479 -0.745 -0.489 -0.990 -3.701 0.670 RESID 120 (Q): -2.298 -1.060 -3.213 0.214 -5.475 0.491 RESID 121 (G): 4.440 ----- -2.975 -3.681 ----- -0.657 RESID 122 (N): -2.612 -0.653 -6.102 0.874 0.662 -0.051 RESID 123 (L): -8.843 -0.126 -4.794 -5.179 -0.882 -0.360 RESID 124 (D): 3.709 -0.400 -3.199 -3.413 -4.484 -0.724 RESID 125 (N): -10.721 -0.228 -4.848 -3.436 -3.631 -0.105 RESID 126 (N): -4.565 0.435 -0.467 -3.962 0.671 -0.290 RESID 127 (S): 5.377 -0.360 -2.442 -1.759 -5.328 1.148 RESID 128 (H): 2.153 -0.933 -0.187 -1.571 -1.513 0.324 RESID 129 (K): -0.895 0.430 -3.011 -4.085 -4.025 -0.175 RESID 130 (K): 14.155 0.582 -3.016 -4.807 -3.489 0.786 RESID 131 (N): 9.163 0.195 -2.989 -3.213 -1.800 1.035 RESID 132 (I): 1.578 0.005 -3.148 -4.310 -1.848 0.377 RESID 133 (F): 8.669 0.190 -2.239 -3.661 -1.513 0.108 RESID 134 (E): 3.575 0.053 -2.535 -1.408 -2.775 0.405 RESID 135 (K): -0.409 0.350 ----- -4.342 -3.193 -0.231 RESID 136 (P): ----- -0.497 -3.657 -1.633 -1.889 ----- RESID 137 (F): -1.927 0.427 -4.156 -7.215 -4.297 -1.248 RESID 138 (M): -1.634 0.547 -1.340 -6.304 -4.214 -0.423 RESID 139 (A): -0.230 0.152 -2.533 -2.675 -0.782 0.539 RESID 140 (R): -2.218 -0.026 -5.144 -2.013 -4.728 -1.296 RESID 141 (Y): -5.923 0.235 0.873 -4.485 -1.522 0.507 RESID 142 (V): -1.499 0.811 -1.252 -0.624 -1.396 0.473 RESID 143 (R): 2.123 0.855 -2.022 -2.604 -0.567 1.144 RESID 144 (V): 1.442 -0.945 -1.806 0.071 -4.950 -0.301 RESID 145 (L): 3.065 -0.925 ----- -3.275 -8.572 0.171 RESID 146 (P): ----- -0.346 -2.833 -1.861 -2.441 ----- RESID 147 (V): 3.348 -0.109 -4.356 -1.981 -2.604 0.467 RESID 148 (S): -4.667 -0.978 -1.637 -3.246 -1.556 0.000 RESID 149 (W): -5.836 0.233 -4.765 -2.328 -3.553 -0.318 RESID 150 (H): -3.187 -0.279 -2.573 -2.933 -4.033 0.291 RESID 151 (N): -2.545 -0.362 -1.728 0.188 -4.373 -0.107 RESID 152 (R): 1.636 -0.239 -4.450 -2.965 0.550 0.502 RESID 153 (I): -9.746 -0.947 -5.426 -3.651 -2.505 -2.533 RESID 154 (T): 4.412 0.171 -3.330 -3.645 0.641 -2.149 RESID 155 (L): 0.837 -1.681 -0.974 -1.918 2.147 0.338 RESID 156 (R): 4.053 -0.979 -1.914 -1.058 0.647 -0.141 RESID 157 (L): -3.995 0.824 -3.739 -2.226 3.474 -0.879 RESID 158 (E): -3.467 -0.278 -3.895 -1.440 1.526 0.224 RESID 159 (L): 5.481 0.187 -3.615 -2.932 0.030 0.577 RESID 160 (L): 1.448 -0.370 -2.818 -4.099 -3.394 -0.909 RESID 161 (G): 0.805 ----- -4.169 -0.006 ----- 0.472 RESID 162 (C): -5.939 0.649 -3.754 -7.655 12.126 -0.223 RESID 163 (L): 7.950 0.202 -1.810 -3.683 -0.361 0.143 DATA CS_STAT_INFO N RMS: 4.553 ppm Count: 148 Average Difference: -0.225 +/- 4.563 ppm DATA CS_STAT_INFO HA RMS: 0.551 ppm Count: 169 Average Difference: 0.096 +/- 0.544 ppm DATA CS_STAT_INFO C RMS: 3.121 ppm Count: 148 Average Difference: 2.778 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 3.170 ppm Count: 155 Average Difference: 2.682 +/- 1.695 ppm DATA CS_STAT_INFO CB RMS: 3.348 ppm Count: 141 Average Difference: 2.160 +/- 2.567 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 148 Average Difference: -0.022 +/- 0.751 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.169 0.171 RESID 3 (S): C 172.158 172.158 173.571 -1.413 RESID 3 (S): CA 55.596 55.596 59.367 -3.771 RESID 3 (S): CB 61.140 61.140 63.670 -2.530 RESID 4 (G): N 110.700 110.700 105.969 4.731 RESID 4 (G): C 171.344 171.344 174.726 -3.382 RESID 4 (G): CA 42.540 42.540 44.667 -2.127 RESID 4 (G): H 8.419 8.419 8.132 0.287 RESID 5 (H): N 118.750 118.750 119.065 -0.315 RESID 5 (H): HA 4.496 4.496 4.387 0.109 RESID 5 (H): C 173.122 173.122 175.783 -2.661 RESID 5 (H): CA 53.449 53.449 56.890 -3.441 RESID 5 (H): CB 27.900 27.900 30.493 -2.593 RESID 5 (H): H 8.310 8.310 8.652 -0.342 RESID 6 (G): N 110.625 110.625 103.835 6.790 RESID 6 (G): C 171.322 171.322 172.753 -1.431 RESID 6 (G): CA 42.572 42.572 44.833 -2.261 RESID 6 (G): H 8.414 8.414 7.791 0.623 RESID 7 (C): N 118.533 118.533 120.716 -2.183 RESID 7 (C): HA 4.569 4.569 4.816 -0.247 RESID 7 (C): C 171.313 171.313 175.495 -4.182 RESID 7 (C): CA 53.315 53.315 57.638 -4.323 RESID 7 (C): CB 42.748 42.748 28.948 13.800 RESID 7 (C): H 8.322 8.322 8.357 -0.035 RESID 8 (S): N 118.750 118.750 114.854 3.896 RESID 8 (S): HA 4.120 4.120 4.095 0.025 RESID 8 (S): C 170.189 170.189 173.899 -3.710 RESID 8 (S): CA 54.031 54.031 58.785 -4.754 RESID 8 (S): CB 60.184 60.184 62.248 -2.064 RESID 8 (S): H 8.726 8.726 8.583 0.143 RESID 9 (E): N 122.438 122.438 120.893 1.545 RESID 9 (E): HA 4.389 4.389 4.845 -0.456 RESID 9 (E): CA 50.860 50.860 53.901 -3.041 RESID 9 (E): CB 27.660 27.660 30.532 -2.872 RESID 9 (E): H 8.372 8.372 8.257 0.115 RESID 10 (P): HA 4.560 4.560 4.345 0.215 RESID 10 (P): C 175.797 175.797 177.299 -1.502 RESID 10 (P): CA 59.984 59.984 65.737 -5.753 RESID 10 (P): CB 30.041 30.041 32.383 -2.342 RESID 11 (L): N 121.877 121.877 111.837 10.040 RESID 11 (L): HA 4.169 4.169 4.605 -0.436 RESID 11 (L): C 173.756 173.756 176.502 -2.746 RESID 11 (L): CA 52.713 52.713 56.642 -3.929 RESID 11 (L): CB 39.091 39.091 41.579 -2.488 RESID 11 (L): H 8.798 8.798 7.826 0.972 RESID 12 (G): N 102.751 102.751 106.655 -3.904 RESID 12 (G): C 172.634 172.634 174.382 -1.748 RESID 12 (G): CA 43.997 43.997 45.646 -1.649 RESID 12 (G): H 7.048 7.048 8.365 -1.317 RESID 13 (L): N 124.313 124.313 118.762 5.551 RESID 13 (L): HA 4.287 4.287 4.603 -0.316 RESID 13 (L): C 177.327 177.327 176.732 0.595 RESID 13 (L): CA 54.623 54.623 55.345 -0.722 RESID 13 (L): CB 37.747 37.747 42.522 -4.775 RESID 13 (L): H 9.924 9.924 8.064 1.860 RESID 14 (K): N 122.116 122.116 120.147 1.969 RESID 14 (K): HA 3.884 3.884 4.470 -0.586 RESID 14 (K): C 175.020 175.020 176.605 -1.585 RESID 14 (K): CA 57.131 57.131 57.794 -0.663 RESID 14 (K): CB 30.178 30.178 33.252 -3.074 RESID 14 (K): H 9.345 9.345 7.966 1.379 RESID 15 (N): N 112.751 112.751 113.717 -0.966 RESID 15 (N): HA 4.491 4.491 4.623 -0.132 RESID 15 (N): C 172.704 172.704 175.569 -2.865 RESID 15 (N): CA 48.998 48.998 53.666 -4.668 RESID 15 (N): CB 34.622 34.622 38.548 -3.926 RESID 15 (N): H 8.443 8.443 8.005 0.438 RESID 16 (N): N 109.313 109.313 118.654 -9.341 RESID 16 (N): HA 4.188 4.188 4.569 -0.381 RESID 16 (N): C 171.562 171.562 174.731 -3.169 RESID 16 (N): CA 49.103 49.103 54.492 -5.389 RESID 16 (N): CB 34.622 34.622 38.650 -4.028 RESID 16 (N): H 7.294 7.294 8.653 -1.359 RESID 17 (T): N 112.438 112.438 105.746 6.692 RESID 17 (T): HA 4.084 4.084 4.103 -0.019 RESID 17 (T): C 174.861 174.861 174.013 0.848 RESID 17 (T): CA 62.123 62.123 62.346 -0.223 RESID 17 (T): CB 66.498 66.498 67.209 -0.711 RESID 17 (T): H 8.265 8.265 7.894 0.371 RESID 18 (I): N 124.313 124.313 120.939 3.374 RESID 18 (I): HA 4.187 4.187 3.941 0.246 RESID 18 (I): CA 54.910 54.910 60.893 -5.983 RESID 18 (I): CB 34.970 34.970 37.321 -2.351 RESID 18 (I): H 7.719 7.719 7.913 -0.194 RESID 19 (P): HA 4.488 4.488 4.474 0.014 RESID 19 (P): C 174.187 174.187 176.011 -1.824 RESID 19 (P): CA 59.682 59.682 62.546 -2.864 RESID 19 (P): CB 30.300 30.300 32.225 -1.925 RESID 20 (D): N 120.875 120.875 114.553 6.322 RESID 20 (D): HA 4.014 4.014 4.683 -0.669 RESID 20 (D): C 175.085 175.085 176.413 -1.328 RESID 20 (D): CA 55.248 55.248 54.327 0.921 RESID 20 (D): CB 37.747 37.747 40.609 -2.862 RESID 20 (D): H 8.634 8.634 8.111 0.523 RESID 21 (S): N 110.286 110.286 115.454 -5.168 RESID 21 (S): HA 4.066 4.066 4.454 -0.388 RESID 21 (S): C 173.079 173.079 174.530 -1.451 RESID 21 (S): CA 57.230 57.230 58.015 -0.785 RESID 21 (S): CB 59.603 59.603 62.318 -2.715 RESID 21 (S): H 8.031 8.031 7.771 0.260 RESID 22 (Q): N 119.938 119.938 116.495 3.443 RESID 22 (Q): HA 4.364 4.364 4.595 -0.231 RESID 22 (Q): C 172.098 172.098 175.045 -2.947 RESID 22 (Q): CA 53.998 53.998 55.759 -1.761 RESID 22 (Q): CB 26.110 26.110 29.856 -3.746 RESID 22 (Q): H 7.678 7.678 8.072 -0.394 RESID 23 (M): N 121.500 121.500 119.383 2.117 RESID 23 (M): HA 5.302 5.302 4.597 0.705 RESID 23 (M): C 170.918 170.918 175.228 -4.310 RESID 23 (M): CA 52.871 52.871 56.060 -3.189 RESID 23 (M): CB 31.500 31.500 34.746 -3.246 RESID 23 (M): H 7.883 7.883 7.610 0.273 RESID 24 (S): N 115.858 115.858 114.144 1.714 RESID 24 (S): HA 4.623 4.623 4.320 0.303 RESID 24 (S): C 173.500 173.500 172.220 1.280 RESID 24 (S): CA 54.611 54.611 58.079 -3.468 RESID 24 (S): CB 63.620 63.620 65.553 -1.933 RESID 24 (S): H 9.217 9.217 8.259 0.958 RESID 25 (A): N 118.063 118.063 127.377 -9.314 RESID 25 (A): HA 4.480 4.480 5.118 -0.638 RESID 25 (A): C 173.750 173.750 177.754 -4.004 RESID 25 (A): CA 48.998 48.998 50.104 -1.106 RESID 25 (A): CB 22.121 22.121 21.155 0.966 RESID 25 (A): H 8.414 8.414 7.848 0.566 RESID 26 (S): N 115.209 115.209 116.103 -0.894 RESID 26 (S): HA 5.650 5.650 4.241 1.409 RESID 26 (S): C 172.409 172.409 174.614 -2.205 RESID 26 (S): CA 57.180 57.180 61.011 -3.831 RESID 26 (S): CB 63.080 63.080 63.218 -0.138 RESID 26 (S): H 7.323 7.323 8.581 -1.258 RESID 27 (S): N 112.444 112.444 110.877 1.567 RESID 27 (S): HA 4.492 4.492 4.693 -0.201 RESID 27 (S): C 169.771 169.771 172.699 -2.928 RESID 27 (S): CA 55.860 55.860 57.982 -2.122 RESID 27 (S): CB 61.049 61.049 64.289 -3.240 RESID 27 (S): H 7.521 7.521 8.007 -0.486 RESID 28 (S): N 111.275 111.275 117.603 -6.328 RESID 28 (S): HA 5.231 5.231 4.757 0.474 RESID 28 (S): C 169.778 169.778 173.729 -3.951 RESID 28 (S): CA 55.940 55.940 55.715 0.225 RESID 28 (S): CB 63.580 63.580 65.396 -1.816 RESID 28 (S): H 8.603 8.603 8.129 0.474 RESID 29 (Y): N 126.113 126.113 118.156 7.957 RESID 29 (Y): HA 4.126 4.126 4.283 -0.157 RESID 29 (Y): C 170.819 170.819 175.597 -4.778 RESID 29 (Y): CA 55.030 55.030 57.955 -2.925 RESID 29 (Y): CB 37.430 37.430 38.234 -0.804 RESID 29 (Y): H 8.348 8.348 8.269 0.079 RESID 30 (K): N 126.567 126.567 123.632 2.935 RESID 30 (K): HA 4.297 4.297 4.015 0.282 RESID 30 (K): CA 51.700 51.700 56.408 -4.708 RESID 30 (K): CB 30.900 30.900 32.887 -1.987 RESID 30 (K): H 7.681 7.681 8.616 -0.935 RESID 36 (A): HA 4.179 4.179 4.148 0.031 RESID 36 (A): C 175.027 175.027 177.485 -2.458 RESID 36 (A): CA 50.873 50.873 53.276 -2.403 RESID 36 (A): CB 15.871 15.871 19.015 -3.144 RESID 37 (F): N 117.750 117.750 117.221 0.529 RESID 37 (F): HA 4.683 4.683 4.310 0.373 RESID 37 (F): C 171.796 171.796 175.016 -3.220 RESID 37 (F): CA 52.425 52.425 58.129 -5.704 RESID 37 (F): CB 36.420 36.420 38.349 -1.929 RESID 37 (F): H 7.773 7.773 8.069 -0.296 RESID 38 (G): N 103.376 103.376 108.102 -4.726 RESID 38 (G): C 170.875 170.875 174.181 -3.306 RESID 38 (G): CA 42.122 42.122 45.049 -2.927 RESID 38 (G): H 6.889 6.889 8.311 -1.422 RESID 39 (W): N 120.563 120.563 122.431 -1.868 RESID 39 (W): HA 4.493 4.493 4.781 -0.288 RESID 39 (W): CA 53.373 53.373 55.961 -2.588 RESID 39 (W): CB 27.747 27.747 29.733 -1.986 RESID 39 (W): H 8.014 8.014 8.236 -0.222 RESID 41 (P): HA 4.095 4.095 4.647 -0.552 RESID 41 (P): C 175.123 175.123 175.747 -0.624 RESID 41 (P): CA 62.474 62.474 62.619 -0.145 RESID 41 (P): CB 28.530 28.530 32.231 -3.701 RESID 42 (H): N 107.438 107.438 116.001 -8.563 RESID 42 (H): HA 5.363 5.363 4.255 1.108 RESID 42 (H): C 172.797 172.797 174.574 -1.777 RESID 42 (H): CA 54.623 54.623 56.294 -1.671 RESID 42 (H): CB 26.496 26.496 29.088 -2.592 RESID 42 (H): H 7.095 7.095 8.619 -1.524 RESID 43 (L): N 119.077 119.077 119.457 -0.380 RESID 43 (L): HA 4.124 4.124 4.401 -0.277 RESID 43 (L): C 177.068 177.068 178.915 -1.847 RESID 43 (L): CA 51.500 51.500 56.480 -4.980 RESID 43 (L): CB 38.010 38.010 41.192 -3.182 RESID 43 (L): H 7.362 7.362 8.390 -1.028 RESID 44 (G): N 109.626 109.626 106.121 3.505 RESID 44 (G): C 171.943 171.943 174.124 -2.181 RESID 44 (G): CA 46.497 46.497 45.359 1.137 RESID 44 (G): H 8.259 8.259 8.423 -0.164 RESID 45 (R): N 123.688 123.688 117.874 5.814 RESID 45 (R): HA 4.648 4.648 3.943 0.705 RESID 45 (R): C 172.685 172.685 176.342 -3.657 RESID 45 (R): CA 51.878 51.878 56.256 -4.378 RESID 45 (R): CB 31.146 31.146 30.058 1.087 RESID 45 (R): H 8.346 8.346 7.195 1.151 RESID 46 (L): N 125.010 125.010 122.389 2.621 RESID 46 (L): HA 3.546 3.546 4.250 -0.704 RESID 46 (L): C 172.320 172.320 175.318 -2.998 RESID 46 (L): CA 53.212 53.212 55.102 -1.890 RESID 46 (L): CB 41.790 41.790 40.482 1.308 RESID 46 (L): H 7.469 7.469 8.735 -1.266 RESID 47 (D): N 119.625 119.625 120.558 -0.933 RESID 47 (D): HA 4.250 4.250 4.677 -0.427 RESID 47 (D): C 173.206 173.206 174.683 -1.477 RESID 47 (D): CA 53.373 53.373 54.379 -1.006 RESID 47 (D): CB 36.496 36.496 41.775 -5.279 RESID 47 (D): H 10.297 10.297 7.978 2.319 RESID 48 (N): N 119.313 119.313 118.072 1.241 RESID 48 (N): HA 4.606 4.606 4.670 -0.064 RESID 48 (N): C 173.770 173.770 175.805 -2.035 RESID 48 (N): CA 52.123 52.123 53.298 -1.175 RESID 48 (N): CB 34.622 34.622 38.874 -4.252 RESID 48 (N): H 8.217 8.217 8.132 0.085 RESID 49 (Q): N 124.313 124.313 122.447 1.866 RESID 49 (Q): HA 4.638 4.638 4.423 0.215 RESID 49 (Q): C 172.453 172.453 176.297 -3.844 RESID 49 (Q): CA 51.498 51.498 55.734 -4.236 RESID 49 (Q): CB 28.997 28.997 28.859 0.138 RESID 49 (Q): H 8.295 8.295 8.677 -0.382 RESID 50 (G): N 108.063 108.063 111.382 -3.319 RESID 50 (G): C 169.975 169.975 175.077 -5.102 RESID 50 (G): CA 40.872 40.872 47.130 -6.258 RESID 50 (G): H 8.043 8.043 8.248 -0.205 RESID 51 (K): N 119.219 119.219 116.854 2.365 RESID 51 (K): HA 3.785 3.785 4.320 -0.535 RESID 51 (K): C 174.102 174.102 177.117 -3.015 RESID 51 (K): CA 56.329 56.329 56.986 -0.657 RESID 51 (K): CB 29.670 29.670 32.259 -2.589 RESID 51 (K): H 8.073 8.073 8.049 0.024 RESID 52 (I): N 116.500 116.500 119.689 -3.189 RESID 52 (I): HA 2.700 2.700 3.805 -1.105 RESID 52 (I): C 173.399 173.399 175.791 -2.392 RESID 52 (I): CA 58.373 58.373 62.776 -4.403 RESID 52 (I): CB 33.997 33.997 38.086 -4.089 RESID 52 (I): H 7.254 7.254 8.196 -0.942 RESID 53 (N): N 124.000 124.000 113.381 10.619 RESID 53 (N): HA 4.414 4.414 4.476 -0.062 RESID 53 (N): C 167.748 167.748 173.709 -5.961 RESID 53 (N): CA 49.623 49.623 53.892 -4.269 RESID 53 (N): CB 35.247 35.247 36.948 -1.701 RESID 53 (N): H 7.006 7.006 8.479 -1.473 RESID 54 (A): N 115.563 115.563 118.281 -2.718 RESID 54 (A): HA 4.543 4.543 4.397 0.146 RESID 54 (A): C 171.262 171.262 175.276 -4.014 RESID 54 (A): CA 47.747 47.747 51.538 -3.791 RESID 54 (A): CB 20.871 20.871 21.653 -0.782 RESID 54 (A): H 6.848 6.848 7.610 -0.762 RESID 55 (W): N 116.500 116.500 123.842 -7.342 RESID 55 (W): HA 4.780 4.780 5.015 -0.235 RESID 55 (W): C 174.076 174.076 174.548 -0.472 RESID 55 (W): CA 53.373 53.373 57.065 -3.692 RESID 55 (W): CB 26.496 26.496 31.623 -5.128 RESID 55 (W): H 7.579 7.579 8.270 -0.691 RESID 56 (T): N 124.938 124.938 122.471 2.467 RESID 56 (T): HA 4.751 4.751 5.377 -0.626 RESID 56 (T): C 169.682 169.682 173.429 -3.747 RESID 56 (T): CA 56.498 56.498 60.642 -4.144 RESID 56 (T): CB 69.624 69.624 70.737 -1.113 RESID 56 (T): H 7.493 7.493 7.942 -0.449 RESID 57 (A): N 126.813 126.813 122.744 4.069 RESID 57 (A): HA 3.680 3.680 4.750 -1.070 RESID 57 (A): C 175.139 175.139 176.817 -1.678 RESID 57 (A): CA 48.373 48.373 49.932 -1.559 RESID 57 (A): CB 16.496 16.496 21.042 -4.546 RESID 57 (A): H 6.501 6.501 8.167 -1.666 RESID 58 (Q): N 121.188 121.188 120.478 0.710 RESID 58 (Q): HA 4.639 4.639 4.222 0.417 RESID 58 (Q): C 172.093 172.093 176.830 -4.737 RESID 58 (Q): CA 56.720 56.720 58.625 -1.905 RESID 58 (Q): CB 26.140 26.140 29.320 -3.179 RESID 58 (Q): H 8.608 8.608 8.400 0.208 RESID 59 (S): N 109.483 109.483 115.262 -5.779 RESID 59 (S): HA 4.285 4.285 4.347 -0.062 RESID 59 (S): C 171.207 171.207 174.041 -2.834 RESID 59 (S): CA 52.930 52.930 58.609 -5.679 RESID 59 (S): CB 63.130 63.130 62.775 0.355 RESID 59 (S): H 6.743 6.743 8.337 -1.594 RESID 60 (N): N 119.313 119.313 114.839 4.474 RESID 60 (N): HA 3.983 3.983 4.070 -0.087 RESID 60 (N): C 170.818 170.818 172.751 -1.933 RESID 60 (N): CA 47.747 47.747 53.727 -5.980 RESID 60 (N): CB 33.997 33.997 37.644 -3.647 RESID 60 (N): H 8.145 8.145 8.372 -0.227 RESID 61 (S): N 117.331 117.331 111.783 5.548 RESID 61 (S): HA 4.581 4.581 4.269 0.312 RESID 61 (S): C 169.688 169.688 174.437 -4.749 RESID 61 (S): CA 54.030 54.030 55.977 -1.946 RESID 61 (S): CB 62.306 62.306 64.592 -2.286 RESID 61 (S): H 6.349 6.349 7.282 -0.933 RESID 62 (A): N 123.063 123.063 124.994 -1.931 RESID 62 (A): HA 4.625 4.625 4.334 0.291 RESID 62 (A): C 175.129 175.129 177.740 -2.611 RESID 62 (A): CA 50.248 50.248 54.333 -4.085 RESID 62 (A): CB 15.871 15.871 18.891 -3.020 RESID 62 (A): H 8.812 8.812 8.683 0.129 RESID 63 (K): N 117.895 117.895 116.607 1.288 RESID 63 (K): HA 4.467 4.467 4.186 0.281 RESID 63 (K): C 173.977 173.977 176.413 -2.436 RESID 63 (K): CA 53.351 53.351 57.149 -3.798 RESID 63 (K): CB 29.777 29.777 31.839 -2.062 RESID 63 (K): H 8.107 8.107 8.123 -0.016 RESID 64 (E): N 119.625 119.625 119.491 0.134 RESID 64 (E): HA 4.350 4.350 3.753 0.597 RESID 64 (E): CA 52.410 52.410 56.067 -3.657 RESID 64 (E): CB 27.230 27.230 30.249 -3.019 RESID 64 (E): H 7.389 7.389 7.313 0.076 RESID 65 (W): N 111.188 111.188 117.326 -6.138 RESID 65 (W): HA 5.004 5.004 4.955 0.049 RESID 65 (W): C 169.955 169.955 173.532 -3.577 RESID 65 (W): CA 53.373 53.373 54.662 -1.289 RESID 65 (W): CB 28.372 28.372 31.515 -3.143 RESID 65 (W): H 8.747 8.747 7.350 1.397 RESID 66 (L): N 119.000 119.000 123.529 -4.529 RESID 66 (L): HA 4.184 4.184 4.804 -0.620 RESID 66 (L): C 171.627 171.627 174.680 -3.053 RESID 66 (L): CA 50.880 50.880 53.820 -2.940 RESID 66 (L): CB 42.040 42.040 45.492 -3.452 RESID 66 (L): H 7.322 7.322 8.816 -1.494 RESID 67 (Q): N 126.813 126.813 125.086 1.727 RESID 67 (Q): HA 5.473 5.473 5.176 0.297 RESID 67 (Q): C 170.955 170.955 173.961 -3.006 RESID 67 (Q): CA 51.498 51.498 53.023 -1.525 RESID 67 (Q): CB 31.450 31.450 32.572 -1.122 RESID 67 (Q): H 9.649 9.649 9.196 0.453 RESID 68 (V): N 123.688 123.688 123.126 0.562 RESID 68 (V): HA 4.553 4.553 4.732 -0.179 RESID 68 (V): C 171.409 171.409 174.435 -3.026 RESID 68 (V): CA 58.373 58.373 61.668 -3.295 RESID 68 (V): CB 33.372 33.372 33.933 -0.561 RESID 68 (V): H 9.274 9.274 9.309 -0.035 RESID 69 (D): N 125.563 125.563 126.605 -1.042 RESID 69 (D): HA 4.728 4.728 5.249 -0.521 RESID 69 (D): C 173.626 173.626 176.442 -2.816 RESID 69 (D): CA 49.523 49.523 53.756 -4.233 RESID 69 (D): CB 39.057 39.057 42.775 -3.718 RESID 69 (D): H 8.697 8.697 8.603 0.094 RESID 70 (L): N 124.313 124.313 120.790 3.523 RESID 70 (L): HA 3.995 3.995 4.831 -0.836 RESID 70 (L): C 176.284 176.284 177.853 -1.569 RESID 70 (L): CA 53.360 53.360 53.937 -0.577 RESID 70 (L): CB 38.995 38.995 42.726 -3.731 RESID 70 (L): H 9.392 9.392 8.493 0.899 RESID 71 (G): N 111.501 111.501 109.081 2.420 RESID 71 (G): C 169.373 169.373 175.579 -6.206 RESID 71 (G): CA 42.747 42.747 46.825 -4.078 RESID 71 (G): H 9.004 9.004 8.137 0.867 RESID 72 (T): N 112.126 112.126 114.238 -2.112 RESID 72 (T): HA 4.165 4.165 4.311 -0.146 RESID 72 (T): C 168.700 168.700 174.748 -6.048 RESID 72 (T): CA 56.498 56.498 61.783 -5.285 RESID 72 (T): CB 66.498 66.498 69.573 -3.075 RESID 72 (T): H 7.314 7.314 7.968 -0.654 RESID 73 (Q): N 120.250 120.250 119.633 0.617 RESID 73 (Q): HA 3.844 3.844 4.109 -0.265 RESID 73 (Q): C 172.891 172.891 174.619 -1.728 RESID 73 (Q): CA 53.998 53.998 57.004 -3.006 RESID 73 (Q): CB 26.496 26.496 27.997 -1.501 RESID 73 (Q): H 7.837 7.837 8.083 -0.246 RESID 74 (R): N 124.313 124.313 120.353 3.960 RESID 74 (R): HA 4.627 4.627 4.732 -0.105 RESID 74 (R): C 171.255 171.255 175.446 -4.191 RESID 74 (R): CA 50.248 50.248 53.777 -3.529 RESID 74 (R): CB 30.872 30.872 32.937 -2.065 RESID 74 (R): H 8.445 8.445 8.152 0.293 RESID 75 (Q): N 121.188 121.188 122.668 -1.480 RESID 75 (Q): HA 4.643 4.643 4.727 -0.084 RESID 75 (Q): C 171.250 171.250 175.848 -4.598 RESID 75 (Q): CA 53.141 53.141 55.533 -2.392 RESID 75 (Q): CB 26.549 26.549 29.331 -2.781 RESID 75 (Q): H 8.554 8.554 8.630 -0.076 RESID 76 (V): N 130.250 130.250 122.232 8.018 RESID 76 (V): HA 4.254 4.254 4.449 -0.195 RESID 76 (V): C 172.746 172.746 175.304 -2.558 RESID 76 (V): CA 60.248 60.248 61.046 -0.798 RESID 76 (V): CB 28.997 28.997 32.695 -3.698 RESID 76 (V): H 8.880 8.880 8.994 -0.114 RESID 77 (T): N 113.376 113.376 118.838 -5.462 RESID 77 (T): HA 4.386 4.386 4.711 -0.325 RESID 77 (T): C 172.844 172.844 173.310 -0.466 RESID 77 (T): CA 58.373 58.373 61.538 -3.165 RESID 77 (T): CB 67.748 67.748 69.401 -1.653 RESID 77 (T): H 9.274 9.274 8.976 0.298 RESID 78 (G): N 110.563 110.563 107.863 2.700 RESID 78 (G): C 168.437 168.437 171.800 -3.363 RESID 78 (G): CA 43.372 43.372 45.661 -2.289 RESID 78 (G): H 7.637 7.637 7.521 0.116 RESID 79 (I): N 117.729 117.729 115.313 2.416 RESID 79 (I): HA 4.807 4.807 4.868 -0.061 RESID 79 (I): C 168.322 168.322 173.145 -4.823 RESID 79 (I): CA 56.969 56.969 60.423 -3.454 RESID 79 (I): CB 39.529 39.529 42.145 -2.616 RESID 79 (I): H 8.401 8.401 8.612 -0.211 RESID 80 (I): N 124.625 124.625 122.349 2.276 RESID 80 (I): HA 5.065 5.065 4.581 0.484 RESID 80 (I): C 172.553 172.553 173.306 -0.753 RESID 80 (I): CA 57.123 57.123 60.184 -3.061 RESID 80 (I): CB 38.372 38.372 42.400 -4.028 RESID 80 (I): H 8.599 8.599 8.883 -0.284 RESID 81 (T): N 112.126 112.126 121.101 -8.975 RESID 81 (T): HA 5.563 5.563 5.287 0.276 RESID 81 (T): C 171.547 171.547 172.490 -0.943 RESID 81 (T): CA 57.123 57.123 59.938 -2.815 RESID 81 (T): CB 70.249 70.249 71.064 -0.815 RESID 81 (T): H 8.116 8.116 8.300 -0.184 RESID 82 (Q): N 124.313 124.313 124.239 0.074 RESID 82 (Q): HA 4.738 4.738 4.764 -0.026 RESID 82 (Q): C 173.459 173.459 174.588 -1.129 RESID 82 (Q): CA 51.840 51.840 54.554 -2.714 RESID 82 (Q): CB 33.430 33.430 33.788 -0.358 RESID 82 (Q): H 8.833 8.833 8.407 0.426 RESID 83 (G): N 112.703 112.703 111.141 1.562 RESID 83 (G): C 170.042 170.042 173.105 -3.063 RESID 83 (G): CA 41.939 41.939 44.185 -2.247 RESID 83 (G): H 8.898 8.898 8.138 0.760 RESID 84 (A): N 119.938 119.938 121.500 -1.562 RESID 84 (A): HA 4.619 4.619 4.867 -0.248 RESID 84 (A): C 171.587 171.587 175.317 -3.730 RESID 84 (A): CA 50.248 50.248 50.445 -0.197 RESID 84 (A): CB 18.371 18.371 22.326 -3.955 RESID 84 (A): H 9.176 9.176 8.272 0.904 RESID 85 (R): N 118.063 118.063 118.905 -0.842 RESID 85 (R): HA 5.149 5.149 5.373 -0.224 RESID 85 (R): C 171.346 171.346 174.220 -2.874 RESID 85 (R): CA 52.123 52.123 54.941 -2.817 RESID 85 (R): CB 31.497 31.497 32.967 -1.470 RESID 85 (R): H 8.219 8.219 8.137 0.082 RESID 86 (D): N 123.688 123.688 121.775 1.913 RESID 86 (D): HA 4.930 4.930 4.674 0.256 RESID 86 (D): C 173.298 173.298 175.790 -2.492 RESID 86 (D): CA 50.248 50.248 53.439 -3.191 RESID 86 (D): CB 39.622 39.622 41.639 -2.017 RESID 86 (D): H 8.325 8.325 8.212 0.113 RESID 87 (F): N 125.563 125.563 116.709 8.854 RESID 87 (F): HA 3.917 3.917 4.209 -0.292 RESID 87 (F): C 172.922 172.922 176.337 -3.415 RESID 87 (F): CA 57.123 57.123 57.965 -0.841 RESID 87 (F): CB 33.997 33.997 37.728 -3.732 RESID 87 (F): H 8.835 8.835 7.666 1.169 RESID 88 (G): N 104.822 104.822 110.194 -5.372 RESID 88 (G): C 168.629 168.629 174.512 -5.883 RESID 88 (G): CA 42.480 42.480 45.434 -2.954 RESID 88 (G): H 8.333 8.333 8.703 -0.370 RESID 89 (H): N 119.318 119.318 121.377 -2.059 RESID 89 (H): HA 4.684 4.684 4.704 -0.020 RESID 89 (H): C 171.863 171.863 174.749 -2.886 RESID 89 (H): CA 52.883 52.883 54.962 -2.079 RESID 89 (H): CB 27.840 27.840 29.865 -2.025 RESID 89 (H): H 8.020 8.020 8.033 -0.013 RESID 90 (I): N 119.318 119.318 121.326 -2.008 RESID 90 (I): HA 3.883 3.883 3.790 0.093 RESID 90 (I): C 172.641 172.641 175.764 -3.123 RESID 90 (I): CA 60.214 60.214 63.282 -3.068 RESID 90 (I): CB 35.531 35.531 37.804 -2.273 RESID 90 (I): H 9.123 9.123 7.991 1.132 RESID 91 (Q): N 126.188 126.188 126.344 -0.156 RESID 91 (Q): HA 5.230 5.230 4.792 0.438 RESID 91 (Q): C 170.761 170.761 174.978 -4.217 RESID 91 (Q): CA 51.251 51.251 54.580 -3.329 RESID 91 (Q): CB 29.010 29.010 31.794 -2.784 RESID 91 (Q): H 8.569 8.569 8.374 0.195 RESID 92 (Y): N 114.001 114.001 112.903 1.098 RESID 92 (Y): HA 5.207 5.207 4.843 0.364 RESID 92 (Y): C 170.556 170.556 173.346 -2.790 RESID 92 (Y): CA 53.998 53.998 57.511 -3.513 RESID 92 (Y): CB 35.872 35.872 39.672 -3.800 RESID 92 (Y): H 7.808 7.808 8.598 -0.790 RESID 93 (V): N 121.500 121.500 121.125 0.375 RESID 93 (V): HA 4.291 4.291 4.317 -0.026 RESID 93 (V): C 171.985 171.985 175.335 -3.350 RESID 93 (V): CA 61.498 61.498 61.424 0.074 RESID 93 (V): CB 29.622 29.622 32.462 -2.840 RESID 93 (V): H 10.249 10.249 8.643 1.606 RESID 94 (A): N 133.375 133.375 130.699 2.676 RESID 94 (A): HA 5.049 5.049 4.822 0.227 RESID 94 (A): C 176.128 176.128 177.880 -1.752 RESID 94 (A): CA 49.623 49.623 53.038 -3.415 RESID 94 (A): CB 17.121 17.121 20.526 -3.405 RESID 94 (A): H 9.007 9.007 9.113 -0.106 RESID 95 (S): N 113.404 113.404 117.150 -3.746 RESID 95 (S): HA 5.243 5.243 5.281 -0.038 RESID 95 (S): C 170.956 170.956 173.265 -2.309 RESID 95 (S): CA 55.936 55.936 58.526 -2.590 RESID 95 (S): CB 61.880 61.880 64.210 -2.330 RESID 95 (S): H 8.130 8.130 8.198 -0.068 RESID 96 (Y): N 117.750 117.750 126.490 -8.740 RESID 96 (Y): HA 5.427 5.427 4.789 0.638 RESID 96 (Y): C 169.423 169.423 173.515 -4.092 RESID 96 (Y): CA 54.735 54.735 57.582 -2.847 RESID 96 (Y): CB 37.570 37.570 43.709 -6.139 RESID 96 (Y): H 8.421 8.421 9.520 -1.099 RESID 97 (K): N 119.641 119.641 123.808 -4.167 RESID 97 (K): HA 5.311 5.311 4.850 0.461 RESID 97 (K): C 172.713 172.713 174.662 -1.949 RESID 97 (K): CA 52.245 52.245 55.143 -2.898 RESID 97 (K): CB 34.100 34.100 34.826 -0.726 RESID 97 (K): H 9.256 9.256 8.822 0.434 RESID 98 (V): N 121.813 121.813 124.482 -2.669 RESID 98 (V): HA 5.063 5.063 4.254 0.809 RESID 98 (V): C 170.680 170.680 173.936 -3.256 RESID 98 (V): CA 58.998 58.998 60.876 -1.878 RESID 98 (V): CB 32.747 32.747 33.680 -0.933 RESID 98 (V): H 9.971 9.971 8.917 1.054 RESID 99 (A): N 126.813 126.813 131.187 -4.374 RESID 99 (A): HA 5.654 5.654 5.482 0.172 RESID 99 (A): C 173.000 173.000 175.834 -2.834 RESID 99 (A): CA 46.497 46.497 50.022 -3.525 RESID 99 (A): CB 21.496 21.496 22.407 -0.911 RESID 99 (A): H 9.149 9.149 8.878 0.271 RESID 100 (H): N 116.813 116.813 120.832 -4.019 RESID 100 (H): HA 5.894 5.894 4.729 1.165 RESID 100 (H): C 170.442 170.442 173.668 -3.226 RESID 100 (H): CA 51.498 51.498 54.603 -3.105 RESID 100 (H): CB 30.872 30.872 34.252 -3.381 RESID 100 (H): H 9.177 9.177 8.984 0.193 RESID 101 (S): N 112.837 112.837 118.378 -5.541 RESID 101 (S): HA 4.716 4.716 5.380 -0.664 RESID 101 (S): C 171.390 171.390 174.615 -3.225 RESID 101 (S): CA 54.580 54.580 56.819 -2.240 RESID 101 (S): CB 61.560 61.560 64.896 -3.336 RESID 101 (S): H 8.715 8.715 8.548 0.167 RESID 102 (D): N 126.188 126.188 125.809 0.379 RESID 102 (D): HA 5.124 5.124 4.584 0.540 RESID 102 (D): C 173.389 173.389 176.544 -3.155 RESID 102 (D): CA 52.941 52.941 56.066 -3.125 RESID 102 (D): CB 39.625 39.625 40.808 -1.183 RESID 102 (D): H 9.113 9.113 8.818 0.295 RESID 103 (D): N 117.555 117.555 119.473 -1.918 RESID 103 (D): HA 4.685 4.685 4.817 -0.132 RESID 103 (D): C 174.017 174.017 176.752 -2.735 RESID 103 (D): CA 50.520 50.520 54.818 -4.298 RESID 103 (D): CB 39.240 39.240 42.245 -3.005 RESID 103 (D): H 7.977 7.977 8.427 -0.450 RESID 104 (G): N 112.126 112.126 108.066 4.060 RESID 104 (G): C 169.676 169.676 175.383 -5.707 RESID 104 (G): CA 41.497 41.497 46.438 -4.941 RESID 104 (G): H 8.199 8.199 8.440 -0.241 RESID 105 (V): N 121.188 121.188 120.359 0.829 RESID 105 (V): HA 3.783 3.783 4.343 -0.560 RESID 105 (V): C 172.402 172.402 174.860 -2.458 RESID 105 (V): CA 60.873 60.873 63.187 -2.314 RESID 105 (V): CB 31.497 31.497 31.932 -0.435 RESID 105 (V): H 7.968 7.968 7.965 0.003 RESID 106 (Q): N 120.875 120.875 121.575 -0.700 RESID 106 (Q): HA 4.382 4.382 4.209 0.173 RESID 106 (Q): C 173.365 173.365 174.684 -1.319 RESID 106 (Q): CA 51.797 51.797 54.610 -2.813 RESID 106 (Q): CB 26.496 26.496 28.093 -1.597 RESID 106 (Q): H 8.891 8.891 7.990 0.901 RESID 107 (W): N 128.688 128.688 126.804 1.884 RESID 107 (W): HA 4.392 4.392 4.930 -0.538 RESID 107 (W): C 172.642 172.642 176.587 -3.945 RESID 107 (W): CA 54.623 54.623 53.788 0.835 RESID 107 (W): CB 28.997 28.997 28.349 0.648 RESID 107 (W): H 8.938 8.938 8.141 0.797 RESID 108 (T): N 121.500 121.500 121.403 0.097 RESID 108 (T): HA 4.200 4.200 4.387 -0.187 RESID 108 (T): C 170.541 170.541 175.036 -4.495 RESID 108 (T): CA 58.998 58.998 62.082 -3.084 RESID 108 (T): CB 67.748 67.748 68.487 -0.739 RESID 108 (T): H 8.967 8.967 8.653 0.314 RESID 109 (V): N 128.063 128.063 123.620 4.443 RESID 109 (V): HA 4.163 4.163 4.482 -0.319 RESID 109 (V): C 173.011 173.011 174.640 -1.629 RESID 109 (V): CA 59.623 59.623 60.438 -0.815 RESID 109 (V): CB 28.997 28.997 32.463 -3.466 RESID 109 (V): H 8.720 8.720 8.057 0.663 RESID 110 (Y): N 129.625 129.625 115.061 14.564 RESID 110 (Y): HA 4.134 4.134 4.087 0.047 RESID 110 (Y): C 172.043 172.043 174.828 -2.785 RESID 110 (Y): CA 57.742 57.742 58.478 -0.736 RESID 110 (Y): CB 36.040 36.040 36.907 -0.867 RESID 110 (Y): H 9.250 9.250 7.775 1.475 RESID 111 (E): N 128.688 128.688 121.161 7.527 RESID 111 (E): HA 4.582 4.582 4.650 -0.068 RESID 111 (E): C 171.799 171.799 176.348 -4.549 RESID 111 (E): CA 51.498 51.498 54.919 -3.421 RESID 111 (E): CB 30.872 30.872 31.643 -0.771 RESID 111 (E): H 7.531 7.531 8.151 -0.620 RESID 112 (E): N 116.640 116.640 120.973 -4.333 RESID 112 (E): HA 4.231 4.231 4.154 0.077 RESID 112 (E): C 173.234 173.234 177.288 -4.054 RESID 112 (E): CA 53.373 53.373 58.882 -5.508 RESID 112 (E): CB 31.497 31.497 30.182 1.315 RESID 112 (E): H 8.032 8.032 8.759 -0.727 RESID 113 (Q): N 120.026 120.026 113.893 6.133 RESID 113 (Q): HA 3.805 3.805 4.394 -0.589 RESID 113 (Q): C 173.764 173.764 175.705 -1.941 RESID 113 (Q): CA 53.756 53.756 55.970 -2.214 RESID 113 (Q): CB 23.750 23.750 30.440 -6.690 RESID 113 (Q): H 9.371 9.371 7.816 1.555 RESID 114 (G): N 104.938 104.938 107.845 -2.907 RESID 114 (G): C 171.267 171.267 174.174 -2.907 RESID 114 (G): CA 42.747 42.747 45.435 -2.688 RESID 114 (G): H 8.749 8.749 8.227 0.522 RESID 115 (S): N 113.391 113.391 116.089 -2.698 RESID 115 (S): HA 4.689 4.689 4.596 0.093 RESID 115 (S): C 170.661 170.661 174.168 -3.507 RESID 115 (S): CA 53.998 53.998 58.363 -4.365 RESID 115 (S): CB 62.940 62.940 64.359 -1.419 RESID 115 (S): H 7.480 7.480 8.087 -0.607 RESID 116 (S): N 118.362 118.362 116.729 1.633 RESID 116 (S): HA 4.127 4.127 4.333 -0.206 RESID 116 (S): C 171.149 171.149 173.737 -2.588 RESID 116 (S): CA 56.520 56.520 58.919 -2.399 RESID 116 (S): CB 60.320 60.320 63.469 -3.149 RESID 116 (S): H 8.617 8.617 8.170 0.447 RESID 117 (K): N 127.630 127.630 121.950 5.680 RESID 117 (K): HA 4.115 4.115 4.348 -0.233 RESID 117 (K): C 171.604 171.604 176.484 -4.880 RESID 117 (K): CA 52.780 52.780 55.729 -2.949 RESID 117 (K): CB 31.100 31.100 31.898 -0.798 RESID 117 (K): H 8.393 8.393 8.744 -0.351 RESID 118 (V): N 128.063 128.063 116.771 11.292 RESID 118 (V): HA 4.031 4.031 3.939 0.092 RESID 118 (V): C 173.267 173.267 175.748 -2.481 RESID 118 (V): CA 58.998 58.998 63.550 -4.552 RESID 118 (V): CB 27.747 27.747 32.116 -4.369 RESID 118 (V): H 8.486 8.486 7.366 1.120 RESID 119 (F): N 128.375 128.375 126.773 1.602 RESID 119 (F): HA 3.955 3.955 4.487 -0.532 RESID 119 (F): C 173.331 173.331 175.261 -1.930 RESID 119 (F): CA 55.873 55.873 59.284 -3.411 RESID 119 (F): CB 36.497 36.497 38.850 -2.353 RESID 119 (F): H 9.197 9.197 8.793 0.404 RESID 120 (Q): N 119.938 119.938 125.211 -5.273 RESID 120 (Q): HA 3.980 3.980 4.722 -0.742 RESID 120 (Q): C 172.287 172.287 175.595 -3.308 RESID 120 (Q): CA 53.373 53.373 55.102 -1.730 RESID 120 (Q): CB 25.871 25.871 31.646 -5.775 RESID 120 (Q): H 8.798 8.798 8.281 0.517 RESID 121 (G): N 112.751 112.751 112.894 -0.143 RESID 121 (G): C 169.807 169.807 172.484 -2.677 RESID 121 (G): CA 40.872 40.872 45.156 -4.284 RESID 121 (G): H 7.969 7.969 8.516 -0.547 RESID 122 (N): N 119.938 119.938 118.721 1.217 RESID 122 (N): HA 4.297 4.297 4.889 -0.592 RESID 122 (N): C 169.146 169.146 174.530 -5.384 RESID 122 (N): CA 53.373 53.373 52.350 1.023 RESID 122 (N): CB 40.872 40.872 41.096 -0.223 RESID 122 (N): H 8.279 8.279 8.190 0.089 RESID 123 (L): N 114.313 114.313 122.353 -8.040 RESID 123 (L): HA 3.848 3.848 4.500 -0.652 RESID 123 (L): C 172.092 172.092 175.339 -3.247 RESID 123 (L): CA 51.498 51.498 54.548 -3.050 RESID 123 (L): CB 41.497 41.497 40.858 0.639 RESID 123 (L): H 8.416 8.416 8.668 -0.252 RESID 124 (D): N 115.563 115.563 116.649 -1.086 RESID 124 (D): HA 3.976 3.976 3.813 0.163 RESID 124 (D): C 171.626 171.626 176.451 -4.825 RESID 124 (D): CA 50.040 50.040 55.462 -5.422 RESID 124 (D): CB 37.480 37.480 40.023 -2.543 RESID 124 (D): H 6.768 6.768 8.048 -1.280 RESID 125 (N): N 106.813 106.813 118.856 -12.043 RESID 125 (N): HA 4.503 4.503 4.698 -0.195 RESID 125 (N): C 170.395 170.395 175.131 -4.736 RESID 125 (N): CA 52.123 52.123 54.344 -2.221 RESID 125 (N): CB 35.247 35.247 38.115 -2.868 RESID 125 (N): H 8.638 8.638 8.711 -0.073 RESID 126 (N): N 113.376 113.376 118.580 -5.204 RESID 126 (N): HA 5.091 5.091 4.717 0.374 RESID 126 (N): C 174.859 174.859 175.407 -0.548 RESID 126 (N): CA 50.248 50.248 54.932 -4.684 RESID 126 (N): CB 39.622 39.622 39.344 0.278 RESID 126 (N): H 7.781 7.781 8.031 -0.250 RESID 127 (S): N 121.403 121.403 112.754 8.649 RESID 127 (S): HA 3.972 3.972 4.717 -0.745 RESID 127 (S): C 171.620 171.620 172.683 -1.063 RESID 127 (S): CA 57.630 57.630 56.845 0.785 RESID 127 (S): CB 58.515 58.515 65.253 -6.738 RESID 127 (S): H 9.296 9.296 7.664 1.632 RESID 128 (H): N 123.065 123.065 117.084 5.981 RESID 128 (H): HA 4.528 4.528 5.570 -1.042 RESID 128 (H): C 173.986 173.986 174.642 -0.656 RESID 128 (H): CA 52.123 52.123 53.191 -1.069 RESID 128 (H): CB 29.622 29.622 31.733 -2.111 RESID 128 (H): H 9.011 9.011 8.640 0.371 RESID 129 (K): N 122.465 122.465 118.417 4.048 RESID 129 (K): HA 4.717 4.717 4.267 0.450 RESID 129 (K): C 171.766 171.766 174.785 -3.019 RESID 129 (K): CA 52.172 52.172 56.491 -4.319 RESID 129 (K): CB 31.037 31.037 34.633 -3.596 RESID 129 (K): H 8.282 8.282 8.453 -0.171 RESID 130 (K): N 134.203 134.203 119.534 14.669 RESID 130 (K): HA 5.071 5.071 4.376 0.695 RESID 130 (K): C 172.047 172.047 174.317 -2.270 RESID 130 (K): CA 51.820 51.820 56.406 -4.586 RESID 130 (K): CB 31.150 31.150 34.074 -2.924 RESID 130 (K): H 9.318 9.318 8.591 0.727 RESID 131 (N): N 124.625 124.625 114.903 9.722 RESID 131 (N): HA 5.062 5.062 4.894 0.168 RESID 131 (N): C 169.738 169.738 173.802 -4.064 RESID 131 (N): CA 49.623 49.623 52.924 -3.301 RESID 131 (N): CB 40.247 40.247 40.754 -0.507 RESID 131 (N): H 9.109 9.109 8.011 1.098 RESID 132 (I): N 120.250 120.250 119.250 1.000 RESID 132 (I): HA 4.181 4.181 4.332 -0.151 RESID 132 (I): C 173.527 173.527 176.938 -3.411 RESID 132 (I): CA 55.873 55.873 60.312 -4.439 RESID 132 (I): CB 36.497 36.497 39.296 -2.799 RESID 132 (I): H 8.528 8.528 8.188 0.340 RESID 133 (F): N 126.500 126.500 119.667 6.833 RESID 133 (F): HA 4.747 4.747 4.126 0.621 RESID 133 (F): C 173.046 173.046 176.772 -3.726 RESID 133 (F): CA 52.748 52.748 60.784 -8.036 RESID 133 (F): CB 34.622 34.622 38.417 -3.795 RESID 133 (F): H 7.928 7.928 8.616 -0.688 RESID 134 (E): N 125.250 125.250 119.544 5.706 RESID 134 (E): HA 4.067 4.067 3.601 0.466 RESID 134 (E): C 174.143 174.143 176.037 -1.894 RESID 134 (E): CA 56.498 56.498 58.290 -1.792 RESID 134 (E): CB 27.121 27.121 28.566 -1.445 RESID 134 (E): H 8.537 8.537 7.211 1.326 RESID 135 (K): N 116.343 116.343 120.078 -3.735 RESID 135 (K): HA 4.872 4.872 4.777 0.095 RESID 135 (K): CA 50.045 50.045 53.710 -3.665 RESID 135 (K): CB 30.255 30.255 34.165 -3.910 RESID 135 (K): H 7.819 7.819 7.977 -0.158 RESID 136 (P): HA 4.279 4.279 4.806 -0.527 RESID 136 (P): C 172.119 172.119 176.119 -4.000 RESID 136 (P): CA 61.117 61.117 62.471 -1.354 RESID 136 (P): CB 30.550 30.550 32.444 -1.894 RESID 137 (F): N 115.563 115.563 118.505 -2.942 RESID 137 (F): HA 5.053 5.053 4.568 0.485 RESID 137 (F): C 170.026 170.026 174.364 -4.338 RESID 137 (F): CA 50.248 50.248 57.679 -7.431 RESID 137 (F): CB 38.372 38.372 42.377 -4.005 RESID 137 (F): H 6.978 6.978 8.155 -1.177 RESID 138 (M): N 118.375 118.375 121.396 -3.021 RESID 138 (M): HA 5.435 5.435 4.503 0.932 RESID 138 (M): C 173.738 173.738 175.616 -1.878 RESID 138 (M): CA 49.623 49.623 57.007 -7.384 RESID 138 (M): CB 29.160 29.160 33.184 -4.024 RESID 138 (M): H 8.373 8.373 8.694 -0.321 RESID 139 (A): N 124.000 124.000 123.367 0.633 RESID 139 (A): HA 4.902 4.902 4.762 0.140 RESID 139 (A): C 172.524 172.524 174.952 -2.428 RESID 139 (A): CA 49.623 49.623 52.125 -2.502 RESID 139 (A): CB 21.496 21.496 22.049 -0.553 RESID 139 (A): H 9.138 9.138 8.483 0.655 RESID 140 (R): N 118.375 118.375 120.149 -1.774 RESID 140 (R): HA 4.793 4.793 4.835 -0.042 RESID 140 (R): C 169.878 169.878 175.245 -5.367 RESID 140 (R): CA 53.935 53.935 56.236 -2.301 RESID 140 (R): CB 29.432 29.432 34.142 -4.710 RESID 140 (R): H 7.584 7.584 8.907 -1.323 RESID 141 (Y): N 114.631 114.631 119.265 -4.634 RESID 141 (Y): HA 5.770 5.770 5.443 0.327 RESID 141 (Y): C 173.531 173.531 172.727 0.804 RESID 141 (Y): CA 52.569 52.569 56.928 -4.359 RESID 141 (Y): CB 40.260 40.260 41.496 -1.236 RESID 141 (Y): H 8.703 8.703 8.145 0.558 RESID 142 (V): N 120.250 120.250 119.851 0.399 RESID 142 (V): HA 5.143 5.143 4.136 1.007 RESID 142 (V): C 171.686 171.686 173.462 -1.776 RESID 142 (V): CA 58.373 58.373 59.246 -0.873 RESID 142 (V): CB 33.997 33.997 35.181 -1.183 RESID 142 (V): H 9.028 9.028 8.848 0.180 RESID 143 (R): N 125.250 125.250 124.095 1.155 RESID 143 (R): HA 5.674 5.674 4.946 0.728 RESID 143 (R): C 172.376 172.376 174.557 -2.181 RESID 143 (R): CA 51.498 51.498 54.267 -2.769 RESID 143 (R): CB 33.060 33.060 33.518 -0.458 RESID 143 (R): H 9.607 9.607 8.426 1.181 RESID 144 (V): N 121.188 121.188 119.996 1.192 RESID 144 (V): HA 4.321 4.321 5.397 -1.076 RESID 144 (V): C 171.779 171.779 173.931 -2.152 RESID 144 (V): CA 59.623 59.623 59.565 0.058 RESID 144 (V): CB 30.247 30.247 35.289 -5.042 RESID 144 (V): H 8.708 8.708 9.151 -0.443 RESID 145 (L): N 127.200 127.200 123.416 3.784 RESID 145 (L): HA 4.226 4.226 5.216 -0.990 RESID 145 (L): CA 48.621 48.621 51.955 -3.333 RESID 145 (L): CB 38.177 38.177 47.105 -8.928 RESID 145 (L): H 8.806 8.806 8.711 0.095 RESID 146 (P): HA 4.465 4.465 3.761 0.704 RESID 146 (P): C 172.968 172.968 175.553 -2.585 RESID 146 (P): CA 61.286 61.286 62.400 -1.114 RESID 146 (P): CB 30.337 30.337 31.985 -1.648 RESID 147 (V): N 124.000 124.000 121.122 2.878 RESID 147 (V): HA 4.267 4.267 4.394 -0.127 RESID 147 (V): C 172.048 172.048 176.110 -4.062 RESID 147 (V): CA 60.873 60.873 62.603 -1.730 RESID 147 (V): CB 30.872 30.872 33.598 -2.726 RESID 147 (V): H 9.072 9.072 8.739 0.333 RESID 148 (S): N 111.753 111.753 117.365 -5.612 RESID 148 (S): HA 3.739 3.739 4.574 -0.835 RESID 148 (S): C 171.417 171.417 172.654 -1.237 RESID 148 (S): CA 54.550 54.550 57.922 -3.372 RESID 148 (S): CB 63.030 63.030 64.078 -1.048 RESID 148 (S): H 7.938 7.938 7.993 -0.055 RESID 149 (W): N 118.688 118.688 124.662 -5.974 RESID 149 (W): HA 5.193 5.193 4.976 0.217 RESID 149 (W): C 169.612 169.612 174.456 -4.844 RESID 149 (W): CA 53.373 53.373 55.539 -2.166 RESID 149 (W): CB 27.747 27.747 31.111 -3.365 RESID 149 (W): H 7.892 7.892 7.827 0.065 RESID 150 (H): N 120.563 120.563 121.141 -0.578 RESID 150 (H): HA 4.419 4.419 4.573 -0.154 RESID 150 (H): C 172.754 172.754 175.183 -2.429 RESID 150 (H): CA 52.380 52.380 55.549 -3.169 RESID 150 (H): CB 27.232 27.232 32.116 -4.884 RESID 150 (H): H 8.910 8.910 8.428 0.482 RESID 151 (N): N 120.234 120.234 122.807 -2.573 RESID 151 (N): HA 3.817 3.817 4.365 -0.548 RESID 151 (N): C 172.802 172.802 174.530 -1.728 RESID 151 (N): CA 55.790 55.790 55.791 -0.000 RESID 151 (N): CB 33.860 33.860 38.433 -4.573 RESID 151 (N): H 8.834 8.834 9.072 -0.238 RESID 152 (R): N 120.345 120.345 118.980 1.365 RESID 152 (R): HA 4.284 4.284 4.618 -0.334 RESID 152 (R): C 170.460 170.460 174.582 -4.122 RESID 152 (R): CA 52.088 52.088 55.348 -3.260 RESID 152 (R): CB 32.910 32.910 32.691 0.218 RESID 152 (R): H 8.857 8.857 8.439 0.418 RESID 153 (I): N 117.125 117.125 126.909 -9.784 RESID 153 (I): HA 3.092 3.092 3.948 -0.856 RESID 153 (I): C 169.144 169.144 174.950 -5.806 RESID 153 (I): CA 58.998 58.998 62.775 -3.777 RESID 153 (I): CB 34.622 34.622 37.322 -2.700 RESID 153 (I): H 6.456 6.456 8.662 -2.206 RESID 154 (T): N 126.813 126.813 123.935 2.878 RESID 154 (T): HA 5.250 5.250 4.985 0.265 RESID 154 (T): C 170.209 170.209 173.261 -3.052 RESID 154 (T): CA 57.748 57.748 61.184 -3.436 RESID 154 (T): CB 69.624 69.624 69.001 0.623 RESID 154 (T): H 5.970 5.970 8.158 -2.188 RESID 155 (L): N 123.766 123.766 121.580 2.186 RESID 155 (L): HA 3.699 3.699 5.410 -1.711 RESID 155 (L): C 172.607 172.607 174.272 -1.665 RESID 155 (L): CA 51.640 51.640 53.835 -2.195 RESID 155 (L): CB 47.818 47.818 44.919 2.899 RESID 155 (L): H 9.256 9.256 9.038 0.218 RESID 156 (R): N 120.868 120.868 119.748 1.120 RESID 156 (R): HA 3.825 3.825 4.744 -0.919 RESID 156 (R): C 172.255 172.255 173.516 -1.261 RESID 156 (R): CA 54.072 54.072 54.527 -0.455 RESID 156 (R): CB 33.362 33.362 33.923 -0.561 RESID 156 (R): H 8.576 8.576 8.710 -0.134 RESID 157 (L): N 120.471 120.471 127.755 -7.284 RESID 157 (L): HA 5.327 5.327 4.439 0.888 RESID 157 (L): C 172.753 172.753 175.722 -2.969 RESID 157 (L): CA 52.052 52.052 53.815 -1.763 RESID 157 (L): CB 45.176 45.176 41.692 3.484 RESID 157 (L): H 7.711 7.711 8.644 -0.933 RESID 158 (E): N 120.250 120.250 126.396 -6.146 RESID 158 (E): HA 4.408 4.408 4.638 -0.230 RESID 158 (E): C 171.389 171.389 174.510 -3.121 RESID 158 (E): CA 52.440 52.440 54.245 -1.805 RESID 158 (E): CB 33.990 33.990 33.286 0.704 RESID 158 (E): H 8.877 8.877 8.737 0.140 RESID 159 (L): N 126.250 126.250 121.323 4.927 RESID 159 (L): HA 5.047 5.047 4.744 0.303 RESID 159 (L): C 171.438 171.438 175.389 -3.951 RESID 159 (L): CA 50.437 50.437 53.356 -2.919 RESID 159 (L): CB 44.175 44.175 43.941 0.234 RESID 159 (L): H 9.110 9.110 8.335 0.775 RESID 160 (L): N 119.938 119.938 121.451 -1.513 RESID 160 (L): HA 5.106 5.106 5.307 -0.201 RESID 160 (L): C 173.932 173.932 176.907 -2.975 RESID 160 (L): CA 48.998 48.998 53.236 -4.238 RESID 160 (L): CB 41.497 41.497 44.019 -2.522 RESID 160 (L): H 8.016 8.016 8.860 -0.844 RESID 161 (G): N 108.063 108.063 107.383 0.680 RESID 161 (G): C 169.525 169.525 173.748 -4.223 RESID 161 (G): CA 44.622 44.622 44.869 -0.247 RESID 161 (G): H 8.995 8.995 8.434 0.561 RESID 162 (C): N 116.188 116.188 123.658 -7.470 RESID 162 (C): HA 5.056 5.056 4.400 0.656 RESID 162 (C): C 171.731 171.731 175.751 -4.020 RESID 162 (C): CA 52.123 52.123 59.969 -7.846 RESID 162 (C): CB 39.080 39.080 26.814 12.266 RESID 162 (C): H 8.206 8.206 8.618 -0.412 RESID 163 (L): N 124.938 124.938 118.324 6.614 RESID 163 (L): HA 4.230 4.230 3.933 0.297 RESID 163 (L): C 173.587 173.587 175.154 -1.567 RESID 163 (L): CA 52.123 52.123 56.083 -3.959 RESID 163 (L): CB 40.247 40.247 40.151 0.096 RESID 163 (L): H 8.511 8.511 8.027 0.484 N HA C CA CB H RESID 4 (G): 4.731 ----- -3.382 -2.127 ----- 0.287 RESID 5 (H): -0.315 0.109 -2.661 -3.441 -2.593 -0.342 RESID 6 (G): 6.790 ----- -1.431 -2.261 ----- 0.623 RESID 7 (C): -2.183 -0.247 -4.182 -4.323 13.800 -0.035 RESID 8 (S): 3.896 0.025 -3.710 -4.754 -2.064 0.143 RESID 9 (E): 1.545 -0.456 ----- -3.041 -2.872 0.115 RESID 10 (P): ----- 0.215 -1.502 -5.753 -2.342 ----- RESID 11 (L): 10.040 -0.436 -2.746 -3.929 -2.488 0.972 RESID 12 (G): -3.904 ----- -1.748 -1.649 ----- -1.317 RESID 13 (L): 5.551 -0.316 0.595 -0.722 -4.775 1.860 RESID 14 (K): 1.969 -0.586 -1.585 -0.663 -3.074 1.379 RESID 15 (N): -0.966 -0.132 -2.865 -4.668 -3.926 0.438 RESID 16 (N): -9.341 -0.381 -3.169 -5.389 -4.028 -1.359 RESID 17 (T): 6.692 -0.019 0.848 -0.223 -0.711 0.371 RESID 18 (I): 3.374 0.246 ----- -5.983 -2.351 -0.194 RESID 19 (P): ----- 0.014 -1.824 -2.864 -1.925 ----- RESID 20 (D): 6.322 -0.669 -1.328 0.921 -2.862 0.523 RESID 21 (S): -5.168 -0.388 -1.451 -0.785 -2.715 0.260 RESID 22 (Q): 3.443 -0.231 -2.947 -1.761 -3.746 -0.394 RESID 23 (M): 2.117 0.705 -4.310 -3.189 -3.246 0.273 RESID 24 (S): 1.714 0.303 1.280 -3.468 -1.933 0.958 RESID 25 (A): -9.314 -0.638 -4.004 -1.106 0.966 0.566 RESID 26 (S): -0.894 1.409 -2.205 -3.831 -0.138 -1.258 RESID 27 (S): 1.567 -0.201 -2.928 -2.122 -3.240 -0.486 RESID 28 (S): -6.328 0.474 -3.951 0.225 -1.816 0.474 RESID 29 (Y): 7.957 -0.157 -4.778 -2.925 -0.804 0.079 RESID 30 (K): 2.935 0.282 ----- -4.708 -1.987 -0.935 RESID 36 (A): ----- 0.031 -2.458 -2.403 -3.144 ----- RESID 37 (F): 0.529 0.373 -3.220 -5.704 -1.929 -0.296 RESID 38 (G): -4.726 ----- -3.306 -2.927 ----- -1.422 RESID 39 (W): -1.868 -0.288 ----- -2.588 -1.986 -0.222 RESID 41 (P): ----- -0.552 -0.624 -0.145 -3.701 ----- RESID 42 (H): -8.563 1.108 -1.777 -1.671 -2.592 -1.524 RESID 43 (L): -0.380 -0.277 -1.847 -4.980 -3.182 -1.028 RESID 44 (G): 3.505 ----- -2.181 1.137 ----- -0.164 RESID 45 (R): 5.814 0.705 -3.657 -4.378 1.087 1.151 RESID 46 (L): 2.621 -0.704 -2.998 -1.890 1.308 -1.266 RESID 47 (D): -0.933 -0.427 -1.477 -1.006 -5.279 2.319 RESID 48 (N): 1.241 -0.064 -2.035 -1.175 -4.252 0.085 RESID 49 (Q): 1.866 0.215 -3.844 -4.236 0.138 -0.382 RESID 50 (G): -3.319 ----- -5.102 -6.258 ----- -0.205 RESID 51 (K): 2.365 -0.535 -3.015 -0.657 -2.589 0.024 RESID 52 (I): -3.189 -1.105 -2.392 -4.403 -4.089 -0.942 RESID 53 (N): 10.619 -0.062 -5.961 -4.269 -1.701 -1.473 RESID 54 (A): -2.718 0.146 -4.014 -3.791 -0.782 -0.762 RESID 55 (W): -7.342 -0.235 -0.472 -3.692 -5.128 -0.691 RESID 56 (T): 2.467 -0.626 -3.747 -4.144 -1.113 -0.449 RESID 57 (A): 4.069 -1.070 -1.678 -1.559 -4.546 -1.666 RESID 58 (Q): 0.710 0.417 -4.737 -1.905 -3.179 0.208 RESID 59 (S): -5.779 -0.062 -2.834 -5.679 0.355 -1.594 RESID 60 (N): 4.474 -0.087 -1.933 -5.980 -3.647 -0.227 RESID 61 (S): 5.548 0.312 -4.749 -1.946 -2.286 -0.933 RESID 62 (A): -1.931 0.291 -2.611 -4.085 -3.020 0.129 RESID 63 (K): 1.288 0.281 -2.436 -3.798 -2.062 -0.016 RESID 64 (E): 0.134 0.597 ----- -3.657 -3.019 0.076 RESID 65 (W): -6.138 0.049 -3.577 -1.289 -3.143 1.397 RESID 66 (L): -4.529 -0.620 -3.053 -2.940 -3.452 -1.494 RESID 67 (Q): 1.727 0.297 -3.006 -1.525 -1.122 0.453 RESID 68 (V): 0.562 -0.179 -3.026 -3.295 -0.561 -0.035 RESID 69 (D): -1.042 -0.521 -2.816 -4.233 -3.718 0.094 RESID 70 (L): 3.523 -0.836 -1.569 -0.577 -3.731 0.899 RESID 71 (G): 2.420 ----- -6.206 -4.078 ----- 0.867 RESID 72 (T): -2.112 -0.146 -6.048 -5.285 -3.075 -0.654 RESID 73 (Q): 0.617 -0.265 -1.728 -3.006 -1.501 -0.246 RESID 74 (R): 3.960 -0.105 -4.191 -3.529 -2.065 0.293 RESID 75 (Q): -1.480 -0.084 -4.598 -2.392 -2.781 -0.076 RESID 76 (V): 8.018 -0.195 -2.558 -0.798 -3.698 -0.114 RESID 77 (T): -5.462 -0.325 -0.466 -3.165 -1.653 0.298 RESID 78 (G): 2.700 ----- -3.363 -2.289 ----- 0.116 RESID 79 (I): 2.416 -0.061 -4.823 -3.454 -2.616 -0.211 RESID 80 (I): 2.276 0.484 -0.753 -3.061 -4.028 -0.284 RESID 81 (T): -8.975 0.276 -0.943 -2.815 -0.815 -0.184 RESID 82 (Q): 0.074 -0.026 -1.129 -2.714 -0.358 0.426 RESID 83 (G): 1.562 ----- -3.063 -2.247 ----- 0.760 RESID 84 (A): -1.562 -0.248 -3.730 -0.197 -3.955 0.904 RESID 85 (R): -0.842 -0.224 -2.874 -2.817 -1.470 0.082 RESID 86 (D): 1.913 0.256 -2.492 -3.191 -2.017 0.113 RESID 87 (F): 8.854 -0.292 -3.415 -0.841 -3.732 1.169 RESID 88 (G): -5.372 ----- -5.883 -2.954 ----- -0.370 RESID 89 (H): -2.059 -0.020 -2.886 -2.079 -2.025 -0.013 RESID 90 (I): -2.008 0.093 -3.123 -3.068 -2.273 1.132 RESID 91 (Q): -0.156 0.438 -4.217 -3.329 -2.784 0.195 RESID 92 (Y): 1.098 0.364 -2.790 -3.513 -3.800 -0.790 RESID 93 (V): 0.375 -0.026 -3.350 0.074 -2.840 1.606 RESID 94 (A): 2.676 0.227 -1.752 -3.415 -3.405 -0.106 RESID 95 (S): -3.746 -0.038 -2.309 -2.590 -2.330 -0.068 RESID 96 (Y): -8.740 0.638 -4.092 -2.847 -6.139 -1.099 RESID 97 (K): -4.167 0.461 -1.949 -2.898 -0.726 0.434 RESID 98 (V): -2.669 0.809 -3.256 -1.878 -0.933 1.054 RESID 99 (A): -4.374 0.172 -2.834 -3.525 -0.911 0.271 RESID 100 (H): -4.019 1.165 -3.226 -3.105 -3.381 0.193 RESID 101 (S): -5.541 -0.664 -3.225 -2.240 -3.336 0.167 RESID 102 (D): 0.379 0.540 -3.155 -3.125 -1.183 0.295 RESID 103 (D): -1.918 -0.132 -2.735 -4.298 -3.005 -0.450 RESID 104 (G): 4.060 ----- -5.707 -4.941 ----- -0.241 RESID 105 (V): 0.829 -0.560 -2.458 -2.314 -0.435 0.003 RESID 106 (Q): -0.700 0.173 -1.319 -2.813 -1.597 0.901 RESID 107 (W): 1.884 -0.538 -3.945 0.835 0.648 0.797 RESID 108 (T): 0.097 -0.187 -4.495 -3.084 -0.739 0.314 RESID 109 (V): 4.443 -0.319 -1.629 -0.815 -3.466 0.663 RESID 110 (Y): 14.564 0.047 -2.785 -0.736 -0.867 1.475 RESID 111 (E): 7.527 -0.068 -4.549 -3.421 -0.771 -0.620 RESID 112 (E): -4.333 0.077 -4.054 -5.508 1.315 -0.727 RESID 113 (Q): 6.133 -0.589 -1.941 -2.214 -6.690 1.555 RESID 114 (G): -2.907 ----- -2.907 -2.688 ----- 0.522 RESID 115 (S): -2.698 0.093 -3.507 -4.365 -1.419 -0.607 RESID 116 (S): 1.633 -0.206 -2.588 -2.399 -3.149 0.447 RESID 117 (K): 5.680 -0.233 -4.880 -2.949 -0.798 -0.351 RESID 118 (V): 11.292 0.092 -2.481 -4.552 -4.369 1.120 RESID 119 (F): 1.602 -0.532 -1.930 -3.411 -2.353 0.404 RESID 120 (Q): -5.273 -0.742 -3.308 -1.730 -5.775 0.517 RESID 121 (G): -0.143 ----- -2.677 -4.284 ----- -0.547 RESID 122 (N): 1.217 -0.592 -5.384 1.023 -0.223 0.089 RESID 123 (L): -8.040 -0.652 -3.247 -3.050 0.639 -0.252 RESID 124 (D): -1.086 0.163 -4.825 -5.422 -2.543 -1.280 RESID 125 (N): -12.043 -0.195 -4.736 -2.221 -2.868 -0.073 RESID 126 (N): -5.204 0.374 -0.548 -4.684 0.278 -0.250 RESID 127 (S): 8.649 -0.745 -1.063 0.785 -6.738 1.632 RESID 128 (H): 5.981 -1.042 -0.656 -1.069 -2.111 0.371 RESID 129 (K): 4.048 0.450 -3.019 -4.319 -3.596 -0.171 RESID 130 (K): 14.669 0.695 -2.270 -4.586 -2.924 0.727 RESID 131 (N): 9.722 0.168 -4.064 -3.301 -0.507 1.098 RESID 132 (I): 1.000 -0.151 -3.411 -4.439 -2.799 0.340 RESID 133 (F): 6.833 0.621 -3.726 -8.036 -3.795 -0.688 RESID 134 (E): 5.706 0.466 -1.894 -1.792 -1.445 1.326 RESID 135 (K): -3.735 0.095 ----- -3.665 -3.910 -0.158 RESID 136 (P): ----- -0.527 -4.000 -1.354 -1.894 ----- RESID 137 (F): -2.942 0.485 -4.338 -7.431 -4.005 -1.177 RESID 138 (M): -3.021 0.932 -1.878 -7.384 -4.024 -0.321 RESID 139 (A): 0.633 0.140 -2.428 -2.502 -0.553 0.655 RESID 140 (R): -1.774 -0.042 -5.367 -2.301 -4.710 -1.323 RESID 141 (Y): -4.634 0.327 0.804 -4.359 -1.236 0.558 RESID 142 (V): 0.399 1.007 -1.776 -0.873 -1.183 0.180 RESID 143 (R): 1.155 0.728 -2.181 -2.769 -0.458 1.181 RESID 144 (V): 1.192 -1.076 -2.152 0.058 -5.042 -0.443 RESID 145 (L): 3.784 -0.990 ----- -3.333 -8.928 0.095 RESID 146 (P): ----- 0.704 -2.585 -1.114 -1.648 ----- RESID 147 (V): 2.878 -0.127 -4.062 -1.730 -2.726 0.333 RESID 148 (S): -5.612 -0.835 -1.237 -3.372 -1.048 -0.055 RESID 149 (W): -5.974 0.217 -4.844 -2.166 -3.365 0.065 RESID 150 (H): -0.578 -0.154 -2.429 -3.169 -4.884 0.482 RESID 151 (N): -2.573 -0.548 -1.728 -0.000 -4.573 -0.238 RESID 152 (R): 1.365 -0.334 -4.122 -3.260 0.218 0.418 RESID 153 (I): -9.784 -0.856 -5.806 -3.777 -2.700 -2.206 RESID 154 (T): 2.878 0.265 -3.052 -3.436 0.623 -2.188 RESID 155 (L): 2.186 -1.711 -1.665 -2.195 2.899 0.218 RESID 156 (R): 1.120 -0.919 -1.261 -0.455 -0.561 -0.134 RESID 157 (L): -7.284 0.888 -2.969 -1.763 3.484 -0.933 RESID 158 (E): -6.146 -0.230 -3.121 -1.805 0.704 0.140 RESID 159 (L): 4.927 0.303 -3.951 -2.919 0.234 0.775 RESID 160 (L): -1.513 -0.201 -2.975 -4.238 -2.522 -0.844 RESID 161 (G): 0.680 ----- -4.223 -0.247 ----- 0.561 RESID 162 (C): -7.470 0.656 -4.020 -7.846 12.266 -0.412 RESID 163 (L): 6.614 0.297 -1.567 -3.959 0.096 0.484 DATA CS_STAT_INFO N RMS: 4.916 ppm Count: 148 Average Difference: -0.330 +/- 4.922 ppm DATA CS_STAT_INFO HA RMS: 0.544 ppm Count: 169 Average Difference: 0.081 +/- 0.540 ppm DATA CS_STAT_INFO C RMS: 3.216 ppm Count: 148 Average Difference: 2.890 +/- 1.418 ppm DATA CS_STAT_INFO CA RMS: 3.375 ppm Count: 155 Average Difference: 2.881 +/- 1.764 ppm DATA CS_STAT_INFO CB RMS: 3.314 ppm Count: 141 Average Difference: 2.063 +/- 2.603 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 148 Average Difference: -0.020 +/- 0.807 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.618 -0.278 RESID 3 (S): C 172.158 172.158 173.199 -1.041 RESID 3 (S): CA 55.596 55.596 57.644 -2.048 RESID 3 (S): CB 61.140 61.140 64.459 -3.318 RESID 4 (G): N 110.700 110.700 110.053 0.647 RESID 4 (G): C 171.344 171.344 173.588 -2.244 RESID 4 (G): CA 42.540 42.540 44.962 -2.422 RESID 4 (G): H 8.419 8.419 8.306 0.113 RESID 5 (H): N 118.750 118.750 119.999 -1.249 RESID 5 (H): HA 4.496 4.496 4.454 0.042 RESID 5 (H): C 173.122 173.122 175.157 -2.035 RESID 5 (H): CA 53.449 53.449 55.281 -1.832 RESID 5 (H): CB 27.900 27.900 30.426 -2.526 RESID 5 (H): H 8.310 8.310 7.728 0.582 RESID 6 (G): N 110.625 110.625 106.831 3.794 RESID 6 (G): C 171.322 171.322 173.202 -1.880 RESID 6 (G): CA 42.572 42.572 44.549 -1.977 RESID 6 (G): H 8.414 8.414 8.851 -0.437 RESID 7 (C): N 118.533 118.533 119.841 -1.308 RESID 7 (C): HA 4.569 4.569 4.610 -0.041 RESID 7 (C): C 171.313 171.313 175.226 -3.913 RESID 7 (C): CA 53.315 53.315 58.616 -5.301 RESID 7 (C): CB 42.748 42.748 28.742 14.006 RESID 7 (C): H 8.322 8.322 8.333 -0.011 RESID 8 (S): N 118.750 118.750 115.270 3.480 RESID 8 (S): HA 4.120 4.120 4.122 -0.002 RESID 8 (S): C 170.189 170.189 173.178 -2.989 RESID 8 (S): CA 54.031 54.031 58.664 -4.633 RESID 8 (S): CB 60.184 60.184 61.371 -1.187 RESID 8 (S): H 8.726 8.726 8.459 0.267 RESID 9 (E): N 122.438 122.438 121.279 1.159 RESID 9 (E): HA 4.389 4.389 4.785 -0.396 RESID 9 (E): CA 50.860 50.860 53.290 -2.430 RESID 9 (E): CB 27.660 27.660 30.399 -2.739 RESID 9 (E): H 8.372 8.372 8.297 0.075 RESID 10 (P): HA 4.560 4.560 4.420 0.140 RESID 10 (P): C 175.797 175.797 176.562 -0.765 RESID 10 (P): CA 59.984 59.984 62.669 -2.685 RESID 10 (P): CB 30.041 30.041 32.671 -2.630 RESID 11 (L): N 121.877 121.877 112.209 9.668 RESID 11 (L): HA 4.169 4.169 4.743 -0.574 RESID 11 (L): C 173.756 173.756 176.298 -2.542 RESID 11 (L): CA 52.713 52.713 54.693 -1.980 RESID 11 (L): CB 39.091 39.091 42.644 -3.553 RESID 11 (L): H 8.798 8.798 8.380 0.418 RESID 12 (G): N 102.751 102.751 105.751 -3.000 RESID 12 (G): C 172.634 172.634 173.910 -1.276 RESID 12 (G): CA 43.997 43.997 45.893 -1.896 RESID 12 (G): H 7.048 7.048 8.153 -1.105 RESID 13 (L): N 124.313 124.313 118.286 6.027 RESID 13 (L): HA 4.287 4.287 4.691 -0.404 RESID 13 (L): C 177.327 177.327 175.814 1.513 RESID 13 (L): CA 54.623 54.623 55.043 -0.420 RESID 13 (L): CB 37.747 37.747 42.862 -5.115 RESID 13 (L): H 9.924 9.924 7.917 2.007 RESID 14 (K): N 122.116 122.116 120.450 1.666 RESID 14 (K): HA 3.884 3.884 4.391 -0.507 RESID 14 (K): C 175.020 175.020 177.070 -2.050 RESID 14 (K): CA 57.131 57.131 57.154 -0.023 RESID 14 (K): CB 30.178 30.178 33.538 -3.360 RESID 14 (K): H 9.345 9.345 7.941 1.404 RESID 15 (N): N 112.751 112.751 116.526 -3.775 RESID 15 (N): HA 4.491 4.491 4.820 -0.329 RESID 15 (N): C 172.704 172.704 176.375 -3.671 RESID 15 (N): CA 48.998 48.998 53.804 -4.806 RESID 15 (N): CB 34.622 34.622 39.368 -4.746 RESID 15 (N): H 8.443 8.443 8.405 0.038 RESID 16 (N): N 109.313 109.313 118.740 -9.427 RESID 16 (N): HA 4.188 4.188 4.542 -0.354 RESID 16 (N): C 171.562 171.562 174.742 -3.180 RESID 16 (N): CA 49.103 49.103 54.269 -5.166 RESID 16 (N): CB 34.622 34.622 38.751 -4.128 RESID 16 (N): H 7.294 7.294 8.378 -1.084 RESID 17 (T): N 112.438 112.438 106.393 6.045 RESID 17 (T): HA 4.084 4.084 3.979 0.105 RESID 17 (T): C 174.861 174.861 174.184 0.677 RESID 17 (T): CA 62.123 62.123 62.309 -0.187 RESID 17 (T): CB 66.498 66.498 67.067 -0.568 RESID 17 (T): H 8.265 8.265 7.944 0.321 RESID 18 (I): N 124.313 124.313 121.449 2.864 RESID 18 (I): HA 4.187 4.187 3.953 0.234 RESID 18 (I): CA 54.910 54.910 61.023 -6.113 RESID 18 (I): CB 34.970 34.970 37.364 -2.394 RESID 18 (I): H 7.719 7.719 7.805 -0.086 RESID 19 (P): HA 4.488 4.488 4.467 0.021 RESID 19 (P): C 174.187 174.187 176.403 -2.216 RESID 19 (P): CA 59.682 59.682 62.249 -2.567 RESID 19 (P): CB 30.300 30.300 32.264 -1.964 RESID 20 (D): N 120.875 120.875 119.076 1.799 RESID 20 (D): HA 4.014 4.014 3.765 0.249 RESID 20 (D): C 175.085 175.085 174.868 0.217 RESID 20 (D): CA 55.248 55.248 54.711 0.537 RESID 20 (D): CB 37.747 37.747 38.663 -0.916 RESID 20 (D): H 8.634 8.634 8.449 0.185 RESID 21 (S): N 110.286 110.286 114.200 -3.914 RESID 21 (S): HA 4.066 4.066 4.687 -0.621 RESID 21 (S): C 173.079 173.079 174.309 -1.230 RESID 21 (S): CA 57.230 57.230 57.261 -0.031 RESID 21 (S): CB 59.603 59.603 63.690 -4.087 RESID 21 (S): H 8.031 8.031 7.545 0.486 RESID 22 (Q): N 119.938 119.938 118.178 1.760 RESID 22 (Q): HA 4.364 4.364 4.984 -0.620 RESID 22 (Q): C 172.098 172.098 175.815 -3.717 RESID 22 (Q): CA 53.998 53.998 55.880 -1.882 RESID 22 (Q): CB 26.110 26.110 29.882 -3.772 RESID 22 (Q): H 7.678 7.678 7.484 0.194 RESID 23 (M): N 121.500 121.500 120.502 0.998 RESID 23 (M): HA 5.302 5.302 4.525 0.777 RESID 23 (M): C 170.918 170.918 174.484 -3.566 RESID 23 (M): CA 52.871 52.871 55.860 -2.989 RESID 23 (M): CB 31.500 31.500 35.205 -3.705 RESID 23 (M): H 7.883 7.883 7.695 0.188 RESID 24 (S): N 115.858 115.858 116.252 -0.394 RESID 24 (S): HA 4.623 4.623 4.211 0.412 RESID 24 (S): C 173.500 173.500 172.245 1.255 RESID 24 (S): CA 54.611 54.611 57.900 -3.289 RESID 24 (S): CB 63.620 63.620 65.424 -1.804 RESID 24 (S): H 9.217 9.217 8.228 0.989 RESID 25 (A): N 118.063 118.063 127.277 -9.214 RESID 25 (A): HA 4.480 4.480 4.972 -0.492 RESID 25 (A): C 173.750 173.750 177.316 -3.566 RESID 25 (A): CA 48.998 48.998 50.299 -1.301 RESID 25 (A): CB 22.121 22.121 21.387 0.734 RESID 25 (A): H 8.414 8.414 7.824 0.590 RESID 26 (S): N 115.209 115.209 115.920 -0.711 RESID 26 (S): HA 5.650 5.650 4.268 1.382 RESID 26 (S): C 172.409 172.409 175.250 -2.841 RESID 26 (S): CA 57.180 57.180 61.075 -3.895 RESID 26 (S): CB 63.080 63.080 63.295 -0.215 RESID 26 (S): H 7.323 7.323 8.429 -1.106 RESID 27 (S): N 112.444 112.444 111.754 0.690 RESID 27 (S): HA 4.492 4.492 4.752 -0.260 RESID 27 (S): C 169.771 169.771 172.468 -2.697 RESID 27 (S): CA 55.860 55.860 57.734 -1.874 RESID 27 (S): CB 61.049 61.049 64.633 -3.584 RESID 27 (S): H 7.521 7.521 7.786 -0.265 RESID 28 (S): N 111.275 111.275 119.464 -8.189 RESID 28 (S): HA 5.231 5.231 4.541 0.690 RESID 28 (S): C 169.778 169.778 175.646 -5.868 RESID 28 (S): CA 55.940 55.940 55.752 0.188 RESID 28 (S): CB 63.580 63.580 64.353 -0.773 RESID 28 (S): H 8.603 8.603 8.366 0.237 RESID 29 (Y): N 126.113 126.113 119.808 6.305 RESID 29 (Y): HA 4.126 4.126 4.255 -0.129 RESID 29 (Y): C 170.819 170.819 176.170 -5.351 RESID 29 (Y): CA 55.030 55.030 59.088 -4.058 RESID 29 (Y): CB 37.430 37.430 37.929 -0.499 RESID 29 (Y): H 8.348 8.348 8.439 -0.091 RESID 30 (K): N 126.567 126.567 121.302 5.265 RESID 30 (K): HA 4.297 4.297 3.573 0.724 RESID 30 (K): CA 51.700 51.700 56.771 -5.071 RESID 30 (K): CB 30.900 30.900 32.413 -1.513 RESID 30 (K): H 7.681 7.681 7.234 0.447 RESID 36 (A): HA 4.179 4.179 4.459 -0.280 RESID 36 (A): C 175.027 175.027 175.995 -0.968 RESID 36 (A): CA 50.873 50.873 51.724 -0.851 RESID 36 (A): CB 15.871 15.871 20.348 -4.477 RESID 37 (F): N 117.750 117.750 119.622 -1.872 RESID 37 (F): HA 4.683 4.683 4.854 -0.171 RESID 37 (F): C 171.796 171.796 176.051 -4.255 RESID 37 (F): CA 52.425 52.425 57.859 -5.434 RESID 37 (F): CB 36.420 36.420 39.686 -3.266 RESID 37 (F): H 7.773 7.773 8.468 -0.695 RESID 38 (G): N 103.376 103.376 108.504 -5.128 RESID 38 (G): C 170.875 170.875 174.838 -3.963 RESID 38 (G): CA 42.122 42.122 44.210 -2.088 RESID 38 (G): H 6.889 6.889 8.315 -1.426 RESID 39 (W): N 120.563 120.563 120.691 -0.128 RESID 39 (W): HA 4.493 4.493 4.484 0.009 RESID 39 (W): CA 53.373 53.373 55.575 -2.202 RESID 39 (W): CB 27.747 27.747 28.552 -0.805 RESID 39 (W): H 8.014 8.014 7.896 0.118 RESID 41 (P): HA 4.095 4.095 4.398 -0.303 RESID 41 (P): C 175.123 175.123 175.282 -0.159 RESID 41 (P): CA 62.474 62.474 63.053 -0.579 RESID 41 (P): CB 28.530 28.530 31.615 -3.085 RESID 42 (H): N 107.438 107.438 111.403 -3.965 RESID 42 (H): HA 5.363 5.363 4.159 1.204 RESID 42 (H): C 172.797 172.797 176.423 -3.626 RESID 42 (H): CA 54.623 54.623 56.832 -2.209 RESID 42 (H): CB 26.496 26.496 27.629 -1.133 RESID 42 (H): H 7.095 7.095 8.040 -0.945 RESID 43 (L): N 119.077 119.077 119.572 -0.495 RESID 43 (L): HA 4.124 4.124 4.373 -0.249 RESID 43 (L): C 177.068 177.068 178.606 -1.538 RESID 43 (L): CA 51.500 51.500 56.474 -4.974 RESID 43 (L): CB 38.010 38.010 40.891 -2.881 RESID 43 (L): H 7.362 7.362 8.374 -1.012 RESID 44 (G): N 109.626 109.626 104.512 5.114 RESID 44 (G): C 171.943 171.943 174.079 -2.136 RESID 44 (G): CA 46.497 46.497 44.961 1.536 RESID 44 (G): H 8.259 8.259 8.539 -0.280 RESID 45 (R): N 123.688 123.688 118.675 5.013 RESID 45 (R): HA 4.648 4.648 4.032 0.616 RESID 45 (R): C 172.685 172.685 175.913 -3.228 RESID 45 (R): CA 51.878 51.878 56.284 -4.406 RESID 45 (R): CB 31.146 31.146 30.779 0.367 RESID 45 (R): H 8.346 8.346 7.121 1.225 RESID 46 (L): N 125.010 125.010 121.068 3.942 RESID 46 (L): HA 3.546 3.546 4.288 -0.742 RESID 46 (L): C 172.320 172.320 178.253 -5.933 RESID 46 (L): CA 53.212 53.212 56.417 -3.205 RESID 46 (L): CB 41.790 41.790 42.400 -0.610 RESID 46 (L): H 7.469 7.469 8.328 -0.859 RESID 47 (D): N 119.625 119.625 122.247 -2.622 RESID 47 (D): HA 4.250 4.250 4.150 0.100 RESID 47 (D): C 173.206 173.206 175.478 -2.272 RESID 47 (D): CA 53.373 53.373 57.187 -3.814 RESID 47 (D): CB 36.496 36.496 40.352 -3.856 RESID 47 (D): H 10.297 10.297 8.757 1.540 RESID 48 (N): N 119.313 119.313 116.649 2.664 RESID 48 (N): HA 4.606 4.606 4.329 0.277 RESID 48 (N): C 173.770 173.770 174.791 -1.021 RESID 48 (N): CA 52.123 52.123 53.718 -1.595 RESID 48 (N): CB 34.622 34.622 36.554 -1.932 RESID 48 (N): H 8.217 8.217 8.510 -0.293 RESID 49 (Q): N 124.313 124.313 118.460 5.853 RESID 49 (Q): HA 4.638 4.638 4.147 0.491 RESID 49 (Q): C 172.453 172.453 176.484 -4.031 RESID 49 (Q): CA 51.498 51.498 57.232 -5.734 RESID 49 (Q): CB 28.997 28.997 29.029 -0.031 RESID 49 (Q): H 8.295 8.295 7.725 0.570 RESID 50 (G): N 108.063 108.063 114.489 -6.426 RESID 50 (G): C 169.975 169.975 173.732 -3.757 RESID 50 (G): CA 40.872 40.872 45.263 -4.391 RESID 50 (G): H 8.043 8.043 8.725 -0.682 RESID 51 (K): N 119.219 119.219 120.044 -0.825 RESID 51 (K): HA 3.785 3.785 4.347 -0.562 RESID 51 (K): C 174.102 174.102 177.104 -3.002 RESID 51 (K): CA 56.329 56.329 56.988 -0.659 RESID 51 (K): CB 29.670 29.670 32.270 -2.600 RESID 51 (K): H 8.073 8.073 8.462 -0.389 RESID 52 (I): N 116.500 116.500 120.959 -4.459 RESID 52 (I): HA 2.700 2.700 3.888 -1.188 RESID 52 (I): C 173.399 173.399 176.113 -2.714 RESID 52 (I): CA 58.373 58.373 62.437 -4.064 RESID 52 (I): CB 33.997 33.997 38.513 -4.516 RESID 52 (I): H 7.254 7.254 8.097 -0.843 RESID 53 (N): N 124.000 124.000 114.345 9.655 RESID 53 (N): HA 4.414 4.414 4.541 -0.127 RESID 53 (N): C 167.748 167.748 173.556 -5.808 RESID 53 (N): CA 49.623 49.623 54.131 -4.508 RESID 53 (N): CB 35.247 35.247 37.421 -2.174 RESID 53 (N): H 7.006 7.006 8.681 -1.675 RESID 54 (A): N 115.563 115.563 118.473 -2.910 RESID 54 (A): HA 4.543 4.543 4.398 0.145 RESID 54 (A): C 171.262 171.262 175.356 -4.094 RESID 54 (A): CA 47.747 47.747 51.333 -3.586 RESID 54 (A): CB 20.871 20.871 21.890 -1.019 RESID 54 (A): H 6.848 6.848 7.483 -0.635 RESID 55 (W): N 116.500 116.500 125.785 -9.285 RESID 55 (W): HA 4.780 4.780 4.885 -0.105 RESID 55 (W): C 174.076 174.076 174.503 -0.427 RESID 55 (W): CA 53.373 53.373 57.471 -4.098 RESID 55 (W): CB 26.496 26.496 31.176 -4.680 RESID 55 (W): H 7.579 7.579 8.401 -0.822 RESID 56 (T): N 124.938 124.938 120.659 4.279 RESID 56 (T): HA 4.751 4.751 5.355 -0.604 RESID 56 (T): C 169.682 169.682 173.272 -3.590 RESID 56 (T): CA 56.498 56.498 59.888 -3.390 RESID 56 (T): CB 69.624 69.624 71.519 -1.895 RESID 56 (T): H 7.493 7.493 7.462 0.031 RESID 57 (A): N 126.813 126.813 122.323 4.490 RESID 57 (A): HA 3.680 3.680 4.902 -1.222 RESID 57 (A): C 175.139 175.139 176.437 -1.298 RESID 57 (A): CA 48.373 48.373 49.731 -1.358 RESID 57 (A): CB 16.496 16.496 21.052 -4.556 RESID 57 (A): H 6.501 6.501 8.106 -1.605 RESID 58 (Q): N 121.188 121.188 120.117 1.071 RESID 58 (Q): HA 4.639 4.639 4.294 0.345 RESID 58 (Q): C 172.093 172.093 177.303 -5.210 RESID 58 (Q): CA 56.720 56.720 58.180 -1.460 RESID 58 (Q): CB 26.140 26.140 29.447 -3.307 RESID 58 (Q): H 8.608 8.608 8.689 -0.081 RESID 59 (S): N 109.483 109.483 115.307 -5.824 RESID 59 (S): HA 4.285 4.285 4.275 0.010 RESID 59 (S): C 171.207 171.207 174.282 -3.075 RESID 59 (S): CA 52.930 52.930 58.968 -6.038 RESID 59 (S): CB 63.130 63.130 63.415 -0.285 RESID 59 (S): H 6.743 6.743 8.443 -1.700 RESID 60 (N): N 119.313 119.313 116.468 2.845 RESID 60 (N): HA 3.983 3.983 4.154 -0.171 RESID 60 (N): C 170.818 170.818 173.443 -2.625 RESID 60 (N): CA 47.747 47.747 54.261 -6.514 RESID 60 (N): CB 33.997 33.997 37.395 -3.398 RESID 60 (N): H 8.145 8.145 8.073 0.072 RESID 61 (S): N 117.331 117.331 114.201 3.130 RESID 61 (S): HA 4.581 4.581 4.494 0.087 RESID 61 (S): C 169.688 169.688 173.917 -4.229 RESID 61 (S): CA 54.030 54.030 56.569 -2.539 RESID 61 (S): CB 62.306 62.306 65.735 -3.429 RESID 61 (S): H 6.349 6.349 6.956 -0.607 RESID 62 (A): N 123.063 123.063 124.407 -1.344 RESID 62 (A): HA 4.625 4.625 4.205 0.420 RESID 62 (A): C 175.129 175.129 178.011 -2.882 RESID 62 (A): CA 50.248 50.248 54.397 -4.149 RESID 62 (A): CB 15.871 15.871 18.499 -2.628 RESID 62 (A): H 8.812 8.812 8.734 0.078 RESID 63 (K): N 117.895 117.895 117.071 0.824 RESID 63 (K): HA 4.467 4.467 4.103 0.364 RESID 63 (K): C 173.977 173.977 176.705 -2.728 RESID 63 (K): CA 53.351 53.351 56.842 -3.491 RESID 63 (K): CB 29.777 29.777 31.803 -2.026 RESID 63 (K): H 8.107 8.107 7.950 0.157 RESID 64 (E): N 119.625 119.625 119.875 -0.250 RESID 64 (E): HA 4.350 4.350 3.573 0.777 RESID 64 (E): CA 52.410 52.410 57.816 -5.406 RESID 64 (E): CB 27.230 27.230 30.855 -3.625 RESID 64 (E): H 7.389 7.389 7.170 0.219 RESID 65 (W): N 111.188 111.188 116.195 -5.007 RESID 65 (W): HA 5.004 5.004 4.842 0.162 RESID 65 (W): C 169.955 169.955 173.455 -3.500 RESID 65 (W): CA 53.373 53.373 55.881 -2.508 RESID 65 (W): CB 28.372 28.372 30.668 -2.296 RESID 65 (W): H 8.747 8.747 7.632 1.115 RESID 66 (L): N 119.000 119.000 122.132 -3.132 RESID 66 (L): HA 4.184 4.184 4.722 -0.538 RESID 66 (L): C 171.627 171.627 174.522 -2.895 RESID 66 (L): CA 50.880 50.880 53.961 -3.080 RESID 66 (L): CB 42.040 42.040 45.403 -3.363 RESID 66 (L): H 7.322 7.322 8.716 -1.394 RESID 67 (Q): N 126.813 126.813 124.382 2.431 RESID 67 (Q): HA 5.473 5.473 4.767 0.706 RESID 67 (Q): C 170.955 170.955 174.526 -3.571 RESID 67 (Q): CA 51.498 51.498 54.693 -3.195 RESID 67 (Q): CB 31.450 31.450 31.860 -0.410 RESID 67 (Q): H 9.649 9.649 8.925 0.724 RESID 68 (V): N 123.688 123.688 123.332 0.356 RESID 68 (V): HA 4.553 4.553 5.030 -0.477 RESID 68 (V): C 171.409 171.409 174.087 -2.678 RESID 68 (V): CA 58.373 58.373 60.972 -2.599 RESID 68 (V): CB 33.372 33.372 34.363 -0.991 RESID 68 (V): H 9.274 9.274 9.275 -0.001 RESID 69 (D): N 125.563 125.563 124.764 0.799 RESID 69 (D): HA 4.728 4.728 5.238 -0.510 RESID 69 (D): C 173.626 173.626 175.899 -2.273 RESID 69 (D): CA 49.523 49.523 52.962 -3.439 RESID 69 (D): CB 39.057 39.057 43.690 -4.633 RESID 69 (D): H 8.697 8.697 9.061 -0.364 RESID 70 (L): N 124.313 124.313 118.916 5.397 RESID 70 (L): HA 3.995 3.995 4.830 -0.835 RESID 70 (L): C 176.284 176.284 177.991 -1.707 RESID 70 (L): CA 53.360 53.360 53.843 -0.483 RESID 70 (L): CB 38.995 38.995 43.015 -4.020 RESID 70 (L): H 9.392 9.392 8.503 0.889 RESID 71 (G): N 111.501 111.501 108.807 2.694 RESID 71 (G): C 169.373 169.373 174.891 -5.518 RESID 71 (G): CA 42.747 42.747 46.489 -3.742 RESID 71 (G): H 9.004 9.004 8.096 0.908 RESID 72 (T): N 112.126 112.126 112.114 0.012 RESID 72 (T): HA 4.165 4.165 4.362 -0.197 RESID 72 (T): C 168.700 168.700 173.882 -5.182 RESID 72 (T): CA 56.498 56.498 60.818 -4.320 RESID 72 (T): CB 66.498 66.498 69.374 -2.877 RESID 72 (T): H 7.314 7.314 8.054 -0.740 RESID 73 (Q): N 120.250 120.250 119.923 0.327 RESID 73 (Q): HA 3.844 3.844 4.147 -0.303 RESID 73 (Q): C 172.891 172.891 174.655 -1.764 RESID 73 (Q): CA 53.998 53.998 56.876 -2.878 RESID 73 (Q): CB 26.496 26.496 27.743 -1.247 RESID 73 (Q): H 7.837 7.837 8.235 -0.398 RESID 74 (R): N 124.313 124.313 121.798 2.515 RESID 74 (R): HA 4.627 4.627 4.723 -0.096 RESID 74 (R): C 171.255 171.255 175.356 -4.101 RESID 74 (R): CA 50.248 50.248 53.797 -3.549 RESID 74 (R): CB 30.872 30.872 33.301 -2.429 RESID 74 (R): H 8.445 8.445 8.060 0.385 RESID 75 (Q): N 121.188 121.188 123.597 -2.409 RESID 75 (Q): HA 4.643 4.643 4.634 0.009 RESID 75 (Q): C 171.250 171.250 175.657 -4.407 RESID 75 (Q): CA 53.141 53.141 55.562 -2.421 RESID 75 (Q): CB 26.549 26.549 29.514 -2.965 RESID 75 (Q): H 8.554 8.554 8.623 -0.069 RESID 76 (V): N 130.250 130.250 122.863 7.387 RESID 76 (V): HA 4.254 4.254 4.659 -0.405 RESID 76 (V): C 172.746 172.746 175.298 -2.552 RESID 76 (V): CA 60.248 60.248 60.489 -0.241 RESID 76 (V): CB 28.997 28.997 32.542 -3.545 RESID 76 (V): H 8.880 8.880 8.884 -0.004 RESID 77 (T): N 113.376 113.376 117.642 -4.266 RESID 77 (T): HA 4.386 4.386 4.672 -0.286 RESID 77 (T): C 172.844 172.844 173.750 -0.906 RESID 77 (T): CA 58.373 58.373 61.947 -3.574 RESID 77 (T): CB 67.748 67.748 69.907 -2.159 RESID 77 (T): H 9.274 9.274 9.203 0.071 RESID 78 (G): N 110.563 110.563 108.525 2.038 RESID 78 (G): C 168.437 168.437 171.554 -3.117 RESID 78 (G): CA 43.372 43.372 45.858 -2.486 RESID 78 (G): H 7.637 7.637 7.652 -0.015 RESID 79 (I): N 117.729 117.729 115.738 1.991 RESID 79 (I): HA 4.807 4.807 5.160 -0.353 RESID 79 (I): C 168.322 168.322 173.346 -5.024 RESID 79 (I): CA 56.969 56.969 60.034 -3.065 RESID 79 (I): CB 39.529 39.529 42.503 -2.974 RESID 79 (I): H 8.401 8.401 8.798 -0.397 RESID 80 (I): N 124.625 124.625 121.393 3.232 RESID 80 (I): HA 5.065 5.065 4.713 0.352 RESID 80 (I): C 172.553 172.553 173.368 -0.815 RESID 80 (I): CA 57.123 57.123 59.782 -2.659 RESID 80 (I): CB 38.372 38.372 41.718 -3.346 RESID 80 (I): H 8.599 8.599 8.633 -0.034 RESID 81 (T): N 112.126 112.126 121.756 -9.630 RESID 81 (T): HA 5.563 5.563 5.350 0.213 RESID 81 (T): C 171.547 171.547 172.714 -1.167 RESID 81 (T): CA 57.123 57.123 59.879 -2.756 RESID 81 (T): CB 70.249 70.249 70.676 -0.427 RESID 81 (T): H 8.116 8.116 8.701 -0.585 RESID 82 (Q): N 124.313 124.313 121.413 2.900 RESID 82 (Q): HA 4.738 4.738 4.725 0.013 RESID 82 (Q): C 173.459 173.459 174.500 -1.041 RESID 82 (Q): CA 51.840 51.840 55.013 -3.173 RESID 82 (Q): CB 33.430 33.430 34.178 -0.748 RESID 82 (Q): H 8.833 8.833 8.322 0.511 RESID 83 (G): N 112.703 112.703 109.775 2.928 RESID 83 (G): C 170.042 170.042 172.589 -2.547 RESID 83 (G): CA 41.939 41.939 44.156 -2.217 RESID 83 (G): H 8.898 8.898 8.261 0.637 RESID 84 (A): N 119.938 119.938 121.148 -1.210 RESID 84 (A): HA 4.619 4.619 4.850 -0.231 RESID 84 (A): C 171.587 171.587 175.279 -3.692 RESID 84 (A): CA 50.248 50.248 50.877 -0.629 RESID 84 (A): CB 18.371 18.371 22.160 -3.789 RESID 84 (A): H 9.176 9.176 8.159 1.017 RESID 85 (R): N 118.063 118.063 117.712 0.351 RESID 85 (R): HA 5.149 5.149 4.907 0.242 RESID 85 (R): C 171.346 171.346 175.120 -3.774 RESID 85 (R): CA 52.123 52.123 54.695 -2.572 RESID 85 (R): CB 31.497 31.497 32.559 -1.062 RESID 85 (R): H 8.219 8.219 8.561 -0.342 RESID 86 (D): N 123.688 123.688 121.931 1.757 RESID 86 (D): HA 4.930 4.930 4.744 0.186 RESID 86 (D): C 173.298 173.298 174.893 -1.595 RESID 86 (D): CA 50.248 50.248 53.182 -2.934 RESID 86 (D): CB 39.622 39.622 40.485 -0.863 RESID 86 (D): H 8.325 8.325 8.516 -0.191 RESID 87 (F): N 125.563 125.563 119.436 6.127 RESID 87 (F): HA 3.917 3.917 4.100 -0.183 RESID 87 (F): C 172.922 172.922 174.934 -2.012 RESID 87 (F): CA 57.123 57.123 58.036 -0.913 RESID 87 (F): CB 33.997 33.997 37.228 -3.231 RESID 87 (F): H 8.835 8.835 8.175 0.660 RESID 88 (G): N 104.822 104.822 107.011 -2.189 RESID 88 (G): C 168.629 168.629 173.537 -4.908 RESID 88 (G): CA 42.480 42.480 44.806 -2.326 RESID 88 (G): H 8.333 8.333 7.889 0.444 RESID 89 (H): N 119.318 119.318 122.424 -3.106 RESID 89 (H): HA 4.684 4.684 4.369 0.315 RESID 89 (H): C 171.863 171.863 175.227 -3.364 RESID 89 (H): CA 52.883 52.883 55.288 -2.405 RESID 89 (H): CB 27.840 27.840 29.847 -2.007 RESID 89 (H): H 8.020 8.020 7.836 0.184 RESID 90 (I): N 119.318 119.318 126.670 -7.352 RESID 90 (I): HA 3.883 3.883 3.995 -0.112 RESID 90 (I): C 172.641 172.641 175.604 -2.963 RESID 90 (I): CA 60.214 60.214 62.313 -2.099 RESID 90 (I): CB 35.531 35.531 38.176 -2.645 RESID 90 (I): H 9.123 9.123 8.628 0.495 RESID 91 (Q): N 126.188 126.188 126.670 -0.482 RESID 91 (Q): HA 5.230 5.230 4.556 0.674 RESID 91 (Q): C 170.761 170.761 174.628 -3.867 RESID 91 (Q): CA 51.251 51.251 54.307 -3.056 RESID 91 (Q): CB 29.010 29.010 32.130 -3.120 RESID 91 (Q): H 8.569 8.569 8.351 0.218 RESID 92 (Y): N 114.001 114.001 112.436 1.565 RESID 92 (Y): HA 5.207 5.207 5.001 0.206 RESID 92 (Y): C 170.556 170.556 173.468 -2.912 RESID 92 (Y): CA 53.998 53.998 57.307 -3.309 RESID 92 (Y): CB 35.872 35.872 39.541 -3.668 RESID 92 (Y): H 7.808 7.808 8.593 -0.785 RESID 93 (V): N 121.500 121.500 119.781 1.719 RESID 93 (V): HA 4.291 4.291 4.327 -0.036 RESID 93 (V): C 171.985 171.985 175.084 -3.099 RESID 93 (V): CA 61.498 61.498 62.116 -0.618 RESID 93 (V): CB 29.622 29.622 33.558 -3.936 RESID 93 (V): H 10.249 10.249 8.717 1.532 RESID 94 (A): N 133.375 133.375 127.823 5.552 RESID 94 (A): HA 5.049 5.049 4.634 0.415 RESID 94 (A): C 176.128 176.128 176.717 -0.589 RESID 94 (A): CA 49.623 49.623 52.182 -2.559 RESID 94 (A): CB 17.121 17.121 20.371 -3.250 RESID 94 (A): H 9.007 9.007 8.870 0.137 RESID 95 (S): N 113.404 113.404 115.290 -1.886 RESID 95 (S): HA 5.243 5.243 4.690 0.553 RESID 95 (S): C 170.956 170.956 172.951 -1.995 RESID 95 (S): CA 55.936 55.936 58.382 -2.446 RESID 95 (S): CB 61.880 61.880 63.797 -1.917 RESID 95 (S): H 8.130 8.130 8.000 0.130 RESID 96 (Y): N 117.750 117.750 126.931 -9.181 RESID 96 (Y): HA 5.427 5.427 4.771 0.656 RESID 96 (Y): C 169.423 169.423 173.125 -3.702 RESID 96 (Y): CA 54.735 54.735 56.895 -2.160 RESID 96 (Y): CB 37.570 37.570 43.855 -6.285 RESID 96 (Y): H 8.421 8.421 8.563 -0.142 RESID 97 (K): N 119.641 119.641 121.965 -2.324 RESID 97 (K): HA 5.311 5.311 4.806 0.505 RESID 97 (K): C 172.713 172.713 174.022 -1.309 RESID 97 (K): CA 52.245 52.245 54.666 -2.421 RESID 97 (K): CB 34.100 34.100 36.036 -1.936 RESID 97 (K): H 9.256 9.256 8.571 0.685 RESID 98 (V): N 121.813 121.813 125.746 -3.933 RESID 98 (V): HA 5.063 5.063 4.388 0.675 RESID 98 (V): C 170.680 170.680 173.479 -2.799 RESID 98 (V): CA 58.998 58.998 60.680 -1.682 RESID 98 (V): CB 32.747 32.747 33.536 -0.789 RESID 98 (V): H 9.971 9.971 9.052 0.919 RESID 99 (A): N 126.813 126.813 130.847 -4.034 RESID 99 (A): HA 5.654 5.654 5.483 0.171 RESID 99 (A): C 173.000 173.000 175.778 -2.778 RESID 99 (A): CA 46.497 46.497 50.058 -3.561 RESID 99 (A): CB 21.496 21.496 22.482 -0.986 RESID 99 (A): H 9.149 9.149 8.911 0.238 RESID 100 (H): N 116.813 116.813 120.860 -4.047 RESID 100 (H): HA 5.894 5.894 4.748 1.146 RESID 100 (H): C 170.442 170.442 173.552 -3.110 RESID 100 (H): CA 51.498 51.498 54.823 -3.325 RESID 100 (H): CB 30.872 30.872 34.293 -3.421 RESID 100 (H): H 9.177 9.177 9.377 -0.200 RESID 101 (S): N 112.837 112.837 117.376 -4.539 RESID 101 (S): HA 4.716 4.716 5.490 -0.774 RESID 101 (S): C 171.390 171.390 174.568 -3.178 RESID 101 (S): CA 54.580 54.580 56.018 -1.438 RESID 101 (S): CB 61.560 61.560 65.068 -3.508 RESID 101 (S): H 8.715 8.715 8.528 0.187 RESID 102 (D): N 126.188 126.188 128.275 -2.087 RESID 102 (D): HA 5.124 5.124 4.667 0.457 RESID 102 (D): C 173.389 173.389 176.368 -2.979 RESID 102 (D): CA 52.941 52.941 56.407 -3.466 RESID 102 (D): CB 39.625 39.625 40.980 -1.355 RESID 102 (D): H 9.113 9.113 8.841 0.272 RESID 103 (D): N 117.555 117.555 118.920 -1.365 RESID 103 (D): HA 4.685 4.685 4.630 0.055 RESID 103 (D): C 174.017 174.017 176.711 -2.694 RESID 103 (D): CA 50.520 50.520 54.658 -4.138 RESID 103 (D): CB 39.240 39.240 42.222 -2.982 RESID 103 (D): H 7.977 7.977 8.396 -0.419 RESID 104 (G): N 112.126 112.126 107.830 4.296 RESID 104 (G): C 169.676 169.676 175.079 -5.403 RESID 104 (G): CA 41.497 41.497 45.795 -4.298 RESID 104 (G): H 8.199 8.199 7.768 0.431 RESID 105 (V): N 121.188 121.188 120.684 0.504 RESID 105 (V): HA 3.783 3.783 4.280 -0.497 RESID 105 (V): C 172.402 172.402 174.907 -2.505 RESID 105 (V): CA 60.873 60.873 63.129 -2.256 RESID 105 (V): CB 31.497 31.497 32.478 -0.981 RESID 105 (V): H 7.968 7.968 7.996 -0.028 RESID 106 (Q): N 120.875 120.875 121.088 -0.213 RESID 106 (Q): HA 4.382 4.382 4.203 0.179 RESID 106 (Q): C 173.365 173.365 174.894 -1.529 RESID 106 (Q): CA 51.797 51.797 54.779 -2.982 RESID 106 (Q): CB 26.496 26.496 28.093 -1.597 RESID 106 (Q): H 8.891 8.891 8.062 0.829 RESID 107 (W): N 128.688 128.688 126.538 2.150 RESID 107 (W): HA 4.392 4.392 5.004 -0.612 RESID 107 (W): C 172.642 172.642 176.729 -4.087 RESID 107 (W): CA 54.623 54.623 54.107 0.516 RESID 107 (W): CB 28.997 28.997 28.909 0.088 RESID 107 (W): H 8.938 8.938 8.054 0.884 RESID 108 (T): N 121.500 121.500 122.243 -0.743 RESID 108 (T): HA 4.200 4.200 4.646 -0.446 RESID 108 (T): C 170.541 170.541 173.755 -3.214 RESID 108 (T): CA 58.998 58.998 62.256 -3.258 RESID 108 (T): CB 67.748 67.748 69.364 -1.616 RESID 108 (T): H 8.967 8.967 9.216 -0.249 RESID 109 (V): N 128.063 128.063 124.885 3.178 RESID 109 (V): HA 4.163 4.163 5.045 -0.882 RESID 109 (V): C 173.011 173.011 175.859 -2.848 RESID 109 (V): CA 59.623 59.623 59.316 0.307 RESID 109 (V): CB 28.997 28.997 33.034 -4.037 RESID 109 (V): H 8.720 8.720 8.601 0.119 RESID 110 (Y): N 129.625 129.625 126.541 3.084 RESID 110 (Y): HA 4.134 4.134 4.193 -0.059 RESID 110 (Y): C 172.043 172.043 175.729 -3.686 RESID 110 (Y): CA 57.742 57.742 58.546 -0.804 RESID 110 (Y): CB 36.040 36.040 36.491 -0.451 RESID 110 (Y): H 9.250 9.250 8.558 0.692 RESID 111 (E): N 128.688 128.688 122.987 5.701 RESID 111 (E): HA 4.582 4.582 4.260 0.322 RESID 111 (E): C 171.799 171.799 176.462 -4.663 RESID 111 (E): CA 51.498 51.498 56.214 -4.716 RESID 111 (E): CB 30.872 30.872 30.172 0.701 RESID 111 (E): H 7.531 7.531 8.074 -0.543 RESID 112 (E): N 116.640 116.640 123.469 -6.829 RESID 112 (E): HA 4.231 4.231 4.328 -0.097 RESID 112 (E): C 173.234 173.234 176.689 -3.455 RESID 112 (E): CA 53.373 53.373 57.776 -4.403 RESID 112 (E): CB 31.497 31.497 30.620 0.877 RESID 112 (E): H 8.032 8.032 8.888 -0.856 RESID 113 (Q): N 120.026 120.026 116.370 3.656 RESID 113 (Q): HA 3.805 3.805 4.489 -0.684 RESID 113 (Q): C 173.764 173.764 175.311 -1.547 RESID 113 (Q): CA 53.756 53.756 55.588 -1.832 RESID 113 (Q): CB 23.750 23.750 28.298 -4.548 RESID 113 (Q): H 9.371 9.371 7.689 1.682 RESID 114 (G): N 104.938 104.938 108.626 -3.688 RESID 114 (G): C 171.267 171.267 174.704 -3.437 RESID 114 (G): CA 42.747 42.747 45.753 -3.006 RESID 114 (G): H 8.749 8.749 8.251 0.498 RESID 115 (S): N 113.391 113.391 114.452 -1.061 RESID 115 (S): HA 4.689 4.689 4.553 0.136 RESID 115 (S): C 170.661 170.661 174.478 -3.817 RESID 115 (S): CA 53.998 53.998 58.432 -4.434 RESID 115 (S): CB 62.940 62.940 64.400 -1.460 RESID 115 (S): H 7.480 7.480 8.027 -0.547 RESID 116 (S): N 118.362 118.362 114.932 3.430 RESID 116 (S): HA 4.127 4.127 4.185 -0.058 RESID 116 (S): C 171.149 171.149 173.188 -2.039 RESID 116 (S): CA 56.520 56.520 59.324 -2.804 RESID 116 (S): CB 60.320 60.320 61.703 -1.383 RESID 116 (S): H 8.617 8.617 8.334 0.283 RESID 117 (K): N 127.630 127.630 119.824 7.806 RESID 117 (K): HA 4.115 4.115 4.654 -0.539 RESID 117 (K): C 171.604 171.604 176.269 -4.665 RESID 117 (K): CA 52.780 52.780 54.773 -1.993 RESID 117 (K): CB 31.100 31.100 33.995 -2.895 RESID 117 (K): H 8.393 8.393 7.865 0.528 RESID 118 (V): N 128.063 128.063 117.047 11.016 RESID 118 (V): HA 4.031 4.031 4.263 -0.232 RESID 118 (V): C 173.267 173.267 175.155 -1.888 RESID 118 (V): CA 58.998 58.998 61.647 -2.649 RESID 118 (V): CB 27.747 27.747 32.478 -4.731 RESID 118 (V): H 8.486 8.486 8.078 0.408 RESID 119 (F): N 128.375 128.375 115.865 12.510 RESID 119 (F): HA 3.955 3.955 5.096 -1.141 RESID 119 (F): C 173.331 173.331 174.382 -1.051 RESID 119 (F): CA 55.873 55.873 55.846 0.027 RESID 119 (F): CB 36.497 36.497 41.299 -4.802 RESID 119 (F): H 9.197 9.197 8.141 1.056 RESID 120 (Q): N 119.938 119.938 122.944 -3.006 RESID 120 (Q): HA 3.980 3.980 4.391 -0.411 RESID 120 (Q): C 172.287 172.287 174.711 -2.424 RESID 120 (Q): CA 53.373 53.373 55.581 -2.208 RESID 120 (Q): CB 25.871 25.871 29.512 -3.641 RESID 120 (Q): H 8.798 8.798 8.656 0.142 RESID 121 (G): N 112.751 112.751 111.732 1.019 RESID 121 (G): C 169.807 169.807 172.713 -2.906 RESID 121 (G): CA 40.872 40.872 45.113 -4.241 RESID 121 (G): H 7.969 7.969 8.395 -0.426 RESID 122 (N): N 119.938 119.938 117.046 2.892 RESID 122 (N): HA 4.297 4.297 4.916 -0.619 RESID 122 (N): C 169.146 169.146 174.473 -5.327 RESID 122 (N): CA 53.373 53.373 52.878 0.495 RESID 122 (N): CB 40.872 40.872 38.599 2.273 RESID 122 (N): H 8.279 8.279 8.336 -0.057 RESID 123 (L): N 114.313 114.313 118.796 -4.483 RESID 123 (L): HA 3.848 3.848 3.907 -0.059 RESID 123 (L): C 172.092 172.092 175.576 -3.484 RESID 123 (L): CA 51.498 51.498 55.385 -3.887 RESID 123 (L): CB 41.497 41.497 39.743 1.754 RESID 123 (L): H 8.416 8.416 8.199 0.217 RESID 124 (D): N 115.563 115.563 114.045 1.518 RESID 124 (D): HA 3.976 3.976 3.300 0.676 RESID 124 (D): C 171.626 171.626 175.785 -4.159 RESID 124 (D): CA 50.040 50.040 55.422 -5.383 RESID 124 (D): CB 37.480 37.480 40.737 -3.257 RESID 124 (D): H 6.768 6.768 7.693 -0.925 RESID 125 (N): N 106.813 106.813 117.307 -10.494 RESID 125 (N): HA 4.503 4.503 4.660 -0.157 RESID 125 (N): C 170.395 170.395 174.937 -4.542 RESID 125 (N): CA 52.123 52.123 55.110 -2.987 RESID 125 (N): CB 35.247 35.247 38.555 -3.308 RESID 125 (N): H 8.638 8.638 8.590 0.048 RESID 126 (N): N 113.376 113.376 118.111 -4.735 RESID 126 (N): HA 5.091 5.091 4.698 0.393 RESID 126 (N): C 174.859 174.859 174.889 -0.030 RESID 126 (N): CA 50.248 50.248 54.190 -3.942 RESID 126 (N): CB 39.622 39.622 39.563 0.059 RESID 126 (N): H 7.781 7.781 7.955 -0.174 RESID 127 (S): N 121.403 121.403 114.969 6.434 RESID 127 (S): HA 3.972 3.972 4.438 -0.466 RESID 127 (S): C 171.620 171.620 173.521 -1.901 RESID 127 (S): CA 57.630 57.630 59.931 -2.301 RESID 127 (S): CB 58.515 58.515 63.541 -5.027 RESID 127 (S): H 9.296 9.296 7.985 1.311 RESID 128 (H): N 123.065 123.065 120.172 2.893 RESID 128 (H): HA 4.528 4.528 5.405 -0.877 RESID 128 (H): C 173.986 173.986 174.588 -0.602 RESID 128 (H): CA 52.123 52.123 53.918 -1.795 RESID 128 (H): CB 29.622 29.622 31.620 -1.998 RESID 128 (H): H 9.011 9.011 8.506 0.505 RESID 129 (K): N 122.465 122.465 122.811 -0.346 RESID 129 (K): HA 4.717 4.717 4.269 0.448 RESID 129 (K): C 171.766 171.766 174.610 -2.844 RESID 129 (K): CA 52.172 52.172 55.957 -3.785 RESID 129 (K): CB 31.037 31.037 35.135 -4.098 RESID 129 (K): H 8.282 8.282 8.485 -0.203 RESID 130 (K): N 134.203 134.203 119.478 14.725 RESID 130 (K): HA 5.071 5.071 4.389 0.682 RESID 130 (K): C 172.047 172.047 174.833 -2.786 RESID 130 (K): CA 51.820 51.820 57.095 -5.275 RESID 130 (K): CB 31.150 31.150 34.422 -3.272 RESID 130 (K): H 9.318 9.318 8.382 0.936 RESID 131 (N): N 124.625 124.625 115.221 9.404 RESID 131 (N): HA 5.062 5.062 4.751 0.311 RESID 131 (N): C 169.738 169.738 173.138 -3.400 RESID 131 (N): CA 49.623 49.623 52.412 -2.789 RESID 131 (N): CB 40.247 40.247 41.002 -0.755 RESID 131 (N): H 9.109 9.109 8.035 1.074 RESID 132 (I): N 120.250 120.250 120.088 0.162 RESID 132 (I): HA 4.181 4.181 4.237 -0.056 RESID 132 (I): C 173.527 173.527 176.647 -3.120 RESID 132 (I): CA 55.873 55.873 59.945 -4.072 RESID 132 (I): CB 36.497 36.497 38.710 -2.213 RESID 132 (I): H 8.528 8.528 8.207 0.321 RESID 133 (F): N 126.500 126.500 117.371 9.129 RESID 133 (F): HA 4.747 4.747 4.628 0.119 RESID 133 (F): C 173.046 173.046 174.762 -1.716 RESID 133 (F): CA 52.748 52.748 56.078 -3.330 RESID 133 (F): CB 34.622 34.622 36.624 -2.002 RESID 133 (F): H 7.928 7.928 7.648 0.280 RESID 134 (E): N 125.250 125.250 123.511 1.739 RESID 134 (E): HA 4.067 4.067 4.198 -0.131 RESID 134 (E): C 174.143 174.143 175.797 -1.654 RESID 134 (E): CA 56.498 56.498 56.277 0.221 RESID 134 (E): CB 27.121 27.121 28.528 -1.407 RESID 134 (E): H 8.537 8.537 8.213 0.324 RESID 135 (K): N 116.343 116.343 121.424 -5.081 RESID 135 (K): HA 4.872 4.872 4.110 0.762 RESID 135 (K): CA 50.045 50.045 56.274 -6.229 RESID 135 (K): CB 30.255 30.255 29.782 0.473 RESID 135 (K): H 7.819 7.819 8.251 -0.432 RESID 136 (P): HA 4.279 4.279 4.940 -0.661 RESID 136 (P): C 172.119 172.119 176.123 -4.004 RESID 136 (P): CA 61.117 61.117 63.176 -2.059 RESID 136 (P): CB 30.550 30.550 32.842 -2.292 RESID 137 (F): N 115.563 115.563 118.310 -2.747 RESID 137 (F): HA 5.053 5.053 4.578 0.475 RESID 137 (F): C 170.026 170.026 174.009 -3.983 RESID 137 (F): CA 50.248 50.248 57.330 -7.082 RESID 137 (F): CB 38.372 38.372 42.187 -3.815 RESID 137 (F): H 6.978 6.978 8.223 -1.245 RESID 138 (M): N 118.375 118.375 119.926 -1.551 RESID 138 (M): HA 5.435 5.435 4.936 0.499 RESID 138 (M): C 173.738 173.738 174.957 -1.219 RESID 138 (M): CA 49.623 49.623 55.732 -6.109 RESID 138 (M): CB 29.160 29.160 32.933 -3.773 RESID 138 (M): H 8.373 8.373 7.864 0.509 RESID 139 (A): N 124.000 124.000 123.904 0.096 RESID 139 (A): HA 4.902 4.902 4.750 0.152 RESID 139 (A): C 172.524 172.524 174.844 -2.320 RESID 139 (A): CA 49.623 49.623 51.899 -2.276 RESID 139 (A): CB 21.496 21.496 22.847 -1.351 RESID 139 (A): H 9.138 9.138 8.596 0.542 RESID 140 (R): N 118.375 118.375 121.274 -2.899 RESID 140 (R): HA 4.793 4.793 4.878 -0.085 RESID 140 (R): C 169.878 169.878 175.245 -5.367 RESID 140 (R): CA 53.935 53.935 56.710 -2.775 RESID 140 (R): CB 29.432 29.432 34.725 -5.293 RESID 140 (R): H 7.584 7.584 8.637 -1.053 RESID 141 (Y): N 114.631 114.631 118.873 -4.242 RESID 141 (Y): HA 5.770 5.770 5.142 0.628 RESID 141 (Y): C 173.531 173.531 173.094 0.437 RESID 141 (Y): CA 52.569 52.569 56.788 -4.219 RESID 141 (Y): CB 40.260 40.260 41.384 -1.124 RESID 141 (Y): H 8.703 8.703 8.518 0.185 RESID 142 (V): N 120.250 120.250 121.549 -1.299 RESID 142 (V): HA 5.143 5.143 4.193 0.950 RESID 142 (V): C 171.686 171.686 173.434 -1.748 RESID 142 (V): CA 58.373 58.373 59.501 -1.128 RESID 142 (V): CB 33.997 33.997 34.830 -0.833 RESID 142 (V): H 9.028 9.028 8.958 0.070 RESID 143 (R): N 125.250 125.250 124.398 0.852 RESID 143 (R): HA 5.674 5.674 4.689 0.985 RESID 143 (R): C 172.376 172.376 174.253 -1.877 RESID 143 (R): CA 51.498 51.498 53.853 -2.355 RESID 143 (R): CB 33.060 33.060 34.108 -1.048 RESID 143 (R): H 9.607 9.607 8.361 1.246 RESID 144 (V): N 121.188 121.188 119.812 1.376 RESID 144 (V): HA 4.321 4.321 5.310 -0.989 RESID 144 (V): C 171.779 171.779 174.167 -2.388 RESID 144 (V): CA 59.623 59.623 59.217 0.406 RESID 144 (V): CB 30.247 30.247 34.771 -4.524 RESID 144 (V): H 8.708 8.708 9.172 -0.464 RESID 145 (L): N 127.200 127.200 122.489 4.711 RESID 145 (L): HA 4.226 4.226 5.007 -0.781 RESID 145 (L): CA 48.621 48.621 53.217 -4.596 RESID 145 (L): CB 38.177 38.177 45.241 -7.064 RESID 145 (L): H 8.806 8.806 8.451 0.355 RESID 146 (P): HA 4.465 4.465 3.446 1.019 RESID 146 (P): C 172.968 172.968 175.563 -2.595 RESID 146 (P): CA 61.286 61.286 62.254 -0.968 RESID 146 (P): CB 30.337 30.337 32.118 -1.781 RESID 147 (V): N 124.000 124.000 118.383 5.617 RESID 147 (V): HA 4.267 4.267 4.348 -0.081 RESID 147 (V): C 172.048 172.048 175.952 -3.904 RESID 147 (V): CA 60.873 60.873 62.919 -2.046 RESID 147 (V): CB 30.872 30.872 34.167 -3.295 RESID 147 (V): H 9.072 9.072 8.616 0.456 RESID 148 (S): N 111.753 111.753 117.039 -5.286 RESID 148 (S): HA 3.739 3.739 4.612 -0.873 RESID 148 (S): C 171.417 171.417 172.837 -1.420 RESID 148 (S): CA 54.550 54.550 57.983 -3.433 RESID 148 (S): CB 63.030 63.030 64.230 -1.200 RESID 148 (S): H 7.938 7.938 8.025 -0.087 RESID 149 (W): N 118.688 118.688 124.409 -5.721 RESID 149 (W): HA 5.193 5.193 5.443 -0.250 RESID 149 (W): C 169.612 169.612 174.892 -5.280 RESID 149 (W): CA 53.373 53.373 55.288 -1.915 RESID 149 (W): CB 27.747 27.747 31.167 -3.420 RESID 149 (W): H 7.892 7.892 7.842 0.050 RESID 150 (H): N 120.563 120.563 121.201 -0.638 RESID 150 (H): HA 4.419 4.419 4.671 -0.252 RESID 150 (H): C 172.754 172.754 175.160 -2.406 RESID 150 (H): CA 52.380 52.380 55.613 -3.233 RESID 150 (H): CB 27.232 27.232 31.901 -4.669 RESID 150 (H): H 8.910 8.910 8.542 0.368 RESID 151 (N): N 120.234 120.234 121.037 -0.803 RESID 151 (N): HA 3.817 3.817 4.200 -0.383 RESID 151 (N): C 172.802 172.802 174.919 -2.117 RESID 151 (N): CA 55.790 55.790 56.167 -0.377 RESID 151 (N): CB 33.860 33.860 37.761 -3.901 RESID 151 (N): H 8.834 8.834 8.840 -0.006 RESID 152 (R): N 120.345 120.345 119.279 1.066 RESID 152 (R): HA 4.284 4.284 4.596 -0.312 RESID 152 (R): C 170.460 170.460 174.365 -3.905 RESID 152 (R): CA 52.088 52.088 55.151 -3.063 RESID 152 (R): CB 32.910 32.910 33.087 -0.177 RESID 152 (R): H 8.857 8.857 8.423 0.434 RESID 153 (I): N 117.125 117.125 125.384 -8.259 RESID 153 (I): HA 3.092 3.092 3.983 -0.891 RESID 153 (I): C 169.144 169.144 174.796 -5.652 RESID 153 (I): CA 58.998 58.998 62.239 -3.241 RESID 153 (I): CB 34.622 34.622 36.729 -2.107 RESID 153 (I): H 6.456 6.456 8.622 -2.166 RESID 154 (T): N 126.813 126.813 122.024 4.789 RESID 154 (T): HA 5.250 5.250 5.009 0.241 RESID 154 (T): C 170.209 170.209 173.528 -3.319 RESID 154 (T): CA 57.748 57.748 61.269 -3.521 RESID 154 (T): CB 69.624 69.624 69.440 0.184 RESID 154 (T): H 5.970 5.970 8.252 -2.282 RESID 155 (L): N 123.766 123.766 122.512 1.254 RESID 155 (L): HA 3.699 3.699 5.298 -1.599 RESID 155 (L): C 172.607 172.607 173.675 -1.068 RESID 155 (L): CA 51.640 51.640 53.903 -2.263 RESID 155 (L): CB 47.818 47.818 46.022 1.796 RESID 155 (L): H 9.256 9.256 8.909 0.347 RESID 156 (R): N 120.868 120.868 118.242 2.626 RESID 156 (R): HA 3.825 3.825 4.816 -0.991 RESID 156 (R): C 172.255 172.255 173.593 -1.338 RESID 156 (R): CA 54.072 54.072 54.617 -0.545 RESID 156 (R): CB 33.362 33.362 33.461 -0.099 RESID 156 (R): H 8.576 8.576 8.661 -0.085 RESID 157 (L): N 120.471 120.471 125.221 -4.750 RESID 157 (L): HA 5.327 5.327 4.901 0.426 RESID 157 (L): C 172.753 172.753 175.496 -2.743 RESID 157 (L): CA 52.052 52.052 54.013 -1.961 RESID 157 (L): CB 45.176 45.176 44.273 0.903 RESID 157 (L): H 7.711 7.711 8.834 -1.123 RESID 158 (E): N 120.250 120.250 126.168 -5.918 RESID 158 (E): HA 4.408 4.408 4.776 -0.368 RESID 158 (E): C 171.389 171.389 174.697 -3.308 RESID 158 (E): CA 52.440 52.440 54.663 -2.223 RESID 158 (E): CB 33.990 33.990 33.419 0.571 RESID 158 (E): H 8.877 8.877 8.974 -0.097 RESID 159 (L): N 126.250 126.250 121.328 4.922 RESID 159 (L): HA 5.047 5.047 4.926 0.121 RESID 159 (L): C 171.438 171.438 175.329 -3.891 RESID 159 (L): CA 50.437 50.437 54.136 -3.699 RESID 159 (L): CB 44.175 44.175 43.617 0.558 RESID 159 (L): H 9.110 9.110 8.490 0.620 RESID 160 (L): N 119.938 119.938 120.410 -0.472 RESID 160 (L): HA 5.106 5.106 5.538 -0.432 RESID 160 (L): C 173.932 173.932 177.043 -3.111 RESID 160 (L): CA 48.998 48.998 52.855 -3.857 RESID 160 (L): CB 41.497 41.497 45.206 -3.709 RESID 160 (L): H 8.016 8.016 8.932 -0.916 RESID 161 (G): N 108.063 108.063 107.671 0.392 RESID 161 (G): C 169.525 169.525 173.458 -3.933 RESID 161 (G): CA 44.622 44.622 44.223 0.399 RESID 161 (G): H 8.995 8.995 8.434 0.561 RESID 162 (C): N 116.188 116.188 120.632 -4.444 RESID 162 (C): HA 5.056 5.056 4.608 0.448 RESID 162 (C): C 171.731 171.731 175.182 -3.451 RESID 162 (C): CA 52.123 52.123 58.787 -6.664 RESID 162 (C): CB 39.080 39.080 27.382 11.698 RESID 162 (C): H 8.206 8.206 8.628 -0.422 RESID 163 (L): N 124.938 124.938 119.404 5.534 RESID 163 (L): HA 4.230 4.230 3.928 0.302 RESID 163 (L): C 173.587 173.587 175.822 -2.235 RESID 163 (L): CA 52.123 52.123 56.123 -4.000 RESID 163 (L): CB 40.247 40.247 40.383 -0.136 RESID 163 (L): H 8.511 8.511 8.317 0.194 N HA C CA CB H RESID 4 (G): 0.647 ----- -2.244 -2.422 ----- 0.113 RESID 5 (H): -1.249 0.042 -2.035 -1.832 -2.526 0.582 RESID 6 (G): 3.794 ----- -1.880 -1.977 ----- -0.437 RESID 7 (C): -1.308 -0.041 -3.913 -5.301 14.006 -0.011 RESID 8 (S): 3.480 -0.002 -2.989 -4.633 -1.187 0.267 RESID 9 (E): 1.159 -0.396 ----- -2.430 -2.739 0.075 RESID 10 (P): ----- 0.140 -0.765 -2.685 -2.630 ----- RESID 11 (L): 9.668 -0.574 -2.542 -1.980 -3.553 0.418 RESID 12 (G): -3.000 ----- -1.276 -1.896 ----- -1.105 RESID 13 (L): 6.027 -0.404 1.513 -0.420 -5.115 2.007 RESID 14 (K): 1.666 -0.507 -2.050 -0.023 -3.360 1.404 RESID 15 (N): -3.775 -0.329 -3.671 -4.806 -4.746 0.038 RESID 16 (N): -9.427 -0.354 -3.180 -5.166 -4.128 -1.084 RESID 17 (T): 6.045 0.105 0.677 -0.187 -0.568 0.321 RESID 18 (I): 2.864 0.234 ----- -6.113 -2.394 -0.086 RESID 19 (P): ----- 0.021 -2.216 -2.567 -1.964 ----- RESID 20 (D): 1.799 0.249 0.217 0.537 -0.916 0.185 RESID 21 (S): -3.914 -0.621 -1.230 -0.031 -4.087 0.486 RESID 22 (Q): 1.760 -0.620 -3.717 -1.882 -3.772 0.194 RESID 23 (M): 0.998 0.777 -3.566 -2.989 -3.705 0.188 RESID 24 (S): -0.394 0.412 1.255 -3.289 -1.804 0.989 RESID 25 (A): -9.214 -0.492 -3.566 -1.301 0.734 0.590 RESID 26 (S): -0.711 1.382 -2.841 -3.895 -0.215 -1.106 RESID 27 (S): 0.690 -0.260 -2.697 -1.874 -3.584 -0.265 RESID 28 (S): -8.189 0.690 -5.868 0.188 -0.773 0.237 RESID 29 (Y): 6.305 -0.129 -5.351 -4.058 -0.499 -0.091 RESID 30 (K): 5.265 0.724 ----- -5.071 -1.513 0.447 RESID 36 (A): ----- -0.280 -0.968 -0.851 -4.477 ----- RESID 37 (F): -1.872 -0.171 -4.255 -5.434 -3.266 -0.695 RESID 38 (G): -5.128 ----- -3.963 -2.088 ----- -1.426 RESID 39 (W): -0.128 0.009 ----- -2.202 -0.805 0.118 RESID 41 (P): ----- -0.303 -0.159 -0.579 -3.085 ----- RESID 42 (H): -3.965 1.204 -3.626 -2.209 -1.133 -0.945 RESID 43 (L): -0.495 -0.249 -1.538 -4.974 -2.881 -1.012 RESID 44 (G): 5.114 ----- -2.136 1.536 ----- -0.280 RESID 45 (R): 5.013 0.616 -3.228 -4.406 0.367 1.225 RESID 46 (L): 3.942 -0.742 -5.933 -3.205 -0.610 -0.859 RESID 47 (D): -2.622 0.100 -2.272 -3.814 -3.856 1.540 RESID 48 (N): 2.664 0.277 -1.021 -1.595 -1.932 -0.293 RESID 49 (Q): 5.853 0.491 -4.031 -5.734 -0.031 0.570 RESID 50 (G): -6.426 ----- -3.757 -4.391 ----- -0.682 RESID 51 (K): -0.825 -0.562 -3.002 -0.659 -2.600 -0.389 RESID 52 (I): -4.459 -1.188 -2.714 -4.064 -4.516 -0.843 RESID 53 (N): 9.655 -0.127 -5.808 -4.508 -2.174 -1.675 RESID 54 (A): -2.910 0.145 -4.094 -3.586 -1.019 -0.635 RESID 55 (W): -9.285 -0.105 -0.427 -4.098 -4.680 -0.822 RESID 56 (T): 4.279 -0.604 -3.590 -3.390 -1.895 0.031 RESID 57 (A): 4.490 -1.222 -1.298 -1.358 -4.556 -1.605 RESID 58 (Q): 1.071 0.345 -5.210 -1.460 -3.307 -0.081 RESID 59 (S): -5.824 0.010 -3.075 -6.038 -0.285 -1.700 RESID 60 (N): 2.845 -0.171 -2.625 -6.514 -3.398 0.072 RESID 61 (S): 3.130 0.087 -4.229 -2.539 -3.429 -0.607 RESID 62 (A): -1.344 0.420 -2.882 -4.149 -2.628 0.078 RESID 63 (K): 0.824 0.364 -2.728 -3.491 -2.026 0.157 RESID 64 (E): -0.250 0.777 ----- -5.406 -3.625 0.219 RESID 65 (W): -5.007 0.162 -3.500 -2.508 -2.296 1.115 RESID 66 (L): -3.132 -0.538 -2.895 -3.080 -3.363 -1.394 RESID 67 (Q): 2.431 0.706 -3.571 -3.195 -0.410 0.724 RESID 68 (V): 0.356 -0.477 -2.678 -2.599 -0.991 -0.001 RESID 69 (D): 0.799 -0.510 -2.273 -3.439 -4.633 -0.364 RESID 70 (L): 5.397 -0.835 -1.707 -0.483 -4.020 0.889 RESID 71 (G): 2.694 ----- -5.518 -3.742 ----- 0.908 RESID 72 (T): 0.012 -0.197 -5.182 -4.320 -2.877 -0.740 RESID 73 (Q): 0.327 -0.303 -1.764 -2.878 -1.247 -0.398 RESID 74 (R): 2.515 -0.096 -4.101 -3.549 -2.429 0.385 RESID 75 (Q): -2.409 0.009 -4.407 -2.421 -2.965 -0.069 RESID 76 (V): 7.387 -0.405 -2.552 -0.241 -3.545 -0.004 RESID 77 (T): -4.266 -0.286 -0.906 -3.574 -2.159 0.071 RESID 78 (G): 2.038 ----- -3.117 -2.486 ----- -0.015 RESID 79 (I): 1.991 -0.353 -5.024 -3.065 -2.974 -0.397 RESID 80 (I): 3.232 0.352 -0.815 -2.659 -3.346 -0.034 RESID 81 (T): -9.630 0.213 -1.167 -2.756 -0.427 -0.585 RESID 82 (Q): 2.900 0.013 -1.041 -3.173 -0.748 0.511 RESID 83 (G): 2.928 ----- -2.547 -2.217 ----- 0.637 RESID 84 (A): -1.210 -0.231 -3.692 -0.629 -3.789 1.017 RESID 85 (R): 0.351 0.242 -3.774 -2.572 -1.062 -0.342 RESID 86 (D): 1.757 0.186 -1.595 -2.934 -0.863 -0.191 RESID 87 (F): 6.127 -0.183 -2.012 -0.913 -3.231 0.660 RESID 88 (G): -2.189 ----- -4.908 -2.326 ----- 0.444 RESID 89 (H): -3.106 0.315 -3.364 -2.405 -2.007 0.184 RESID 90 (I): -7.352 -0.112 -2.963 -2.099 -2.645 0.495 RESID 91 (Q): -0.482 0.674 -3.867 -3.056 -3.120 0.218 RESID 92 (Y): 1.565 0.206 -2.912 -3.309 -3.668 -0.785 RESID 93 (V): 1.719 -0.036 -3.099 -0.618 -3.936 1.532 RESID 94 (A): 5.552 0.415 -0.589 -2.559 -3.250 0.137 RESID 95 (S): -1.886 0.553 -1.995 -2.446 -1.917 0.130 RESID 96 (Y): -9.181 0.656 -3.702 -2.160 -6.285 -0.142 RESID 97 (K): -2.324 0.505 -1.309 -2.421 -1.936 0.685 RESID 98 (V): -3.933 0.675 -2.799 -1.682 -0.789 0.919 RESID 99 (A): -4.034 0.171 -2.778 -3.561 -0.986 0.238 RESID 100 (H): -4.047 1.146 -3.110 -3.325 -3.421 -0.200 RESID 101 (S): -4.539 -0.774 -3.178 -1.438 -3.508 0.187 RESID 102 (D): -2.087 0.457 -2.979 -3.466 -1.355 0.272 RESID 103 (D): -1.365 0.055 -2.694 -4.138 -2.982 -0.419 RESID 104 (G): 4.296 ----- -5.403 -4.298 ----- 0.431 RESID 105 (V): 0.504 -0.497 -2.505 -2.256 -0.981 -0.028 RESID 106 (Q): -0.213 0.179 -1.529 -2.982 -1.597 0.829 RESID 107 (W): 2.150 -0.612 -4.087 0.516 0.088 0.884 RESID 108 (T): -0.743 -0.446 -3.214 -3.258 -1.616 -0.249 RESID 109 (V): 3.178 -0.882 -2.848 0.307 -4.037 0.119 RESID 110 (Y): 3.084 -0.059 -3.686 -0.804 -0.451 0.692 RESID 111 (E): 5.701 0.322 -4.663 -4.716 0.701 -0.543 RESID 112 (E): -6.829 -0.097 -3.455 -4.403 0.877 -0.856 RESID 113 (Q): 3.656 -0.684 -1.547 -1.832 -4.548 1.682 RESID 114 (G): -3.688 ----- -3.437 -3.006 ----- 0.498 RESID 115 (S): -1.061 0.136 -3.817 -4.434 -1.460 -0.547 RESID 116 (S): 3.430 -0.058 -2.039 -2.804 -1.383 0.283 RESID 117 (K): 7.806 -0.539 -4.665 -1.993 -2.895 0.528 RESID 118 (V): 11.016 -0.232 -1.888 -2.649 -4.731 0.408 RESID 119 (F): 12.510 -1.141 -1.051 0.027 -4.802 1.056 RESID 120 (Q): -3.006 -0.411 -2.424 -2.208 -3.641 0.142 RESID 121 (G): 1.019 ----- -2.906 -4.241 ----- -0.426 RESID 122 (N): 2.892 -0.619 -5.327 0.495 2.273 -0.057 RESID 123 (L): -4.483 -0.059 -3.484 -3.887 1.754 0.217 RESID 124 (D): 1.518 0.676 -4.159 -5.383 -3.257 -0.925 RESID 125 (N): -10.494 -0.157 -4.542 -2.987 -3.308 0.048 RESID 126 (N): -4.735 0.393 -0.030 -3.942 0.059 -0.174 RESID 127 (S): 6.434 -0.466 -1.901 -2.301 -5.027 1.311 RESID 128 (H): 2.893 -0.877 -0.602 -1.795 -1.998 0.505 RESID 129 (K): -0.346 0.448 -2.844 -3.785 -4.098 -0.203 RESID 130 (K): 14.725 0.682 -2.786 -5.275 -3.272 0.936 RESID 131 (N): 9.404 0.311 -3.400 -2.789 -0.755 1.074 RESID 132 (I): 0.162 -0.056 -3.120 -4.072 -2.213 0.321 RESID 133 (F): 9.129 0.119 -1.716 -3.330 -2.002 0.280 RESID 134 (E): 1.739 -0.131 -1.654 0.221 -1.407 0.324 RESID 135 (K): -5.081 0.762 ----- -6.229 0.473 -0.432 RESID 136 (P): ----- -0.661 -4.004 -2.059 -2.292 ----- RESID 137 (F): -2.747 0.475 -3.983 -7.082 -3.815 -1.245 RESID 138 (M): -1.551 0.499 -1.219 -6.109 -3.773 0.509 RESID 139 (A): 0.096 0.152 -2.320 -2.276 -1.351 0.542 RESID 140 (R): -2.899 -0.085 -5.367 -2.775 -5.293 -1.053 RESID 141 (Y): -4.242 0.628 0.437 -4.219 -1.124 0.185 RESID 142 (V): -1.299 0.950 -1.748 -1.128 -0.833 0.070 RESID 143 (R): 0.852 0.985 -1.877 -2.355 -1.048 1.246 RESID 144 (V): 1.376 -0.989 -2.388 0.406 -4.524 -0.464 RESID 145 (L): 4.711 -0.781 ----- -4.596 -7.064 0.355 RESID 146 (P): ----- 1.019 -2.595 -0.968 -1.781 ----- RESID 147 (V): 5.617 -0.081 -3.904 -2.046 -3.295 0.456 RESID 148 (S): -5.286 -0.873 -1.420 -3.433 -1.200 -0.087 RESID 149 (W): -5.721 -0.250 -5.280 -1.915 -3.420 0.050 RESID 150 (H): -0.638 -0.252 -2.406 -3.233 -4.669 0.368 RESID 151 (N): -0.803 -0.383 -2.117 -0.377 -3.901 -0.006 RESID 152 (R): 1.066 -0.312 -3.905 -3.063 -0.177 0.434 RESID 153 (I): -8.259 -0.891 -5.652 -3.241 -2.107 -2.166 RESID 154 (T): 4.789 0.241 -3.319 -3.521 0.184 -2.282 RESID 155 (L): 1.254 -1.599 -1.068 -2.263 1.796 0.347 RESID 156 (R): 2.626 -0.991 -1.338 -0.545 -0.099 -0.085 RESID 157 (L): -4.750 0.426 -2.743 -1.961 0.903 -1.123 RESID 158 (E): -5.918 -0.368 -3.308 -2.223 0.571 -0.097 RESID 159 (L): 4.922 0.121 -3.891 -3.699 0.558 0.620 RESID 160 (L): -0.472 -0.432 -3.111 -3.857 -3.709 -0.916 RESID 161 (G): 0.392 ----- -3.933 0.399 ----- 0.561 RESID 162 (C): -4.444 0.448 -3.451 -6.664 11.698 -0.422 RESID 163 (L): 5.534 0.302 -2.235 -4.000 -0.136 0.194 DATA CS_STAT_INFO N RMS: 4.655 ppm Count: 148 Average Difference: -0.304 +/- 4.661 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 169 Average Difference: 0.084 +/- 0.569 ppm DATA CS_STAT_INFO C RMS: 3.159 ppm Count: 148 Average Difference: 2.801 +/- 1.466 ppm DATA CS_STAT_INFO CA RMS: 3.244 ppm Count: 155 Average Difference: 2.779 +/- 1.679 ppm DATA CS_STAT_INFO CB RMS: 3.223 ppm Count: 141 Average Difference: 2.046 +/- 2.499 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 148 Average Difference: -0.028 +/- 0.738 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.680 -0.340 RESID 3 (S): C 172.158 172.158 174.340 -2.182 RESID 3 (S): CA 55.596 55.596 57.224 -1.629 RESID 3 (S): CB 61.140 61.140 64.628 -3.488 RESID 4 (G): N 110.700 110.700 109.496 1.204 RESID 4 (G): C 171.344 171.344 174.355 -3.011 RESID 4 (G): CA 42.540 42.540 44.949 -2.409 RESID 4 (G): H 8.419 8.419 8.505 -0.086 RESID 5 (H): N 118.750 118.750 119.698 -0.948 RESID 5 (H): HA 4.496 4.496 4.502 -0.006 RESID 5 (H): C 173.122 173.122 176.226 -3.104 RESID 5 (H): CA 53.449 53.449 56.883 -3.434 RESID 5 (H): CB 27.900 27.900 30.767 -2.867 RESID 5 (H): H 8.310 8.310 8.554 -0.244 RESID 6 (G): N 110.625 110.625 107.404 3.221 RESID 6 (G): C 171.322 171.322 173.179 -1.857 RESID 6 (G): CA 42.572 42.572 44.496 -1.924 RESID 6 (G): H 8.414 8.414 7.897 0.517 RESID 7 (C): N 118.533 118.533 119.134 -0.601 RESID 7 (C): HA 4.569 4.569 4.569 -0.000 RESID 7 (C): C 171.313 171.313 175.422 -4.109 RESID 7 (C): CA 53.315 53.315 58.104 -4.789 RESID 7 (C): CB 42.748 42.748 28.935 13.813 RESID 7 (C): H 8.322 8.322 8.583 -0.261 RESID 8 (S): N 118.750 118.750 115.307 3.443 RESID 8 (S): HA 4.120 4.120 4.143 -0.023 RESID 8 (S): C 170.189 170.189 173.423 -3.234 RESID 8 (S): CA 54.031 54.031 58.993 -4.962 RESID 8 (S): CB 60.184 60.184 61.857 -1.673 RESID 8 (S): H 8.726 8.726 8.595 0.131 RESID 9 (E): N 122.438 122.438 122.417 0.021 RESID 9 (E): HA 4.389 4.389 4.816 -0.427 RESID 9 (E): CA 50.860 50.860 53.850 -2.990 RESID 9 (E): CB 27.660 27.660 30.534 -2.874 RESID 9 (E): H 8.372 8.372 8.532 -0.160 RESID 10 (P): HA 4.560 4.560 4.453 0.107 RESID 10 (P): C 175.797 175.797 176.779 -0.982 RESID 10 (P): CA 59.984 59.984 62.933 -2.949 RESID 10 (P): CB 30.041 30.041 32.362 -2.321 RESID 11 (L): N 121.877 121.877 114.373 7.504 RESID 11 (L): HA 4.169 4.169 4.703 -0.534 RESID 11 (L): C 173.756 173.756 177.268 -3.512 RESID 11 (L): CA 52.713 52.713 55.424 -2.711 RESID 11 (L): CB 39.091 39.091 42.361 -3.269 RESID 11 (L): H 8.798 8.798 8.419 0.379 RESID 12 (G): N 102.751 102.751 106.135 -3.384 RESID 12 (G): C 172.634 172.634 174.093 -1.459 RESID 12 (G): CA 43.997 43.997 45.732 -1.735 RESID 12 (G): H 7.048 7.048 7.998 -0.950 RESID 13 (L): N 124.313 124.313 118.600 5.713 RESID 13 (L): HA 4.287 4.287 4.629 -0.342 RESID 13 (L): C 177.327 177.327 176.194 1.133 RESID 13 (L): CA 54.623 54.623 55.230 -0.607 RESID 13 (L): CB 37.747 37.747 43.051 -5.304 RESID 13 (L): H 9.924 9.924 8.019 1.905 RESID 14 (K): N 122.116 122.116 119.653 2.463 RESID 14 (K): HA 3.884 3.884 4.500 -0.616 RESID 14 (K): C 175.020 175.020 176.888 -1.868 RESID 14 (K): CA 57.131 57.131 56.919 0.212 RESID 14 (K): CB 30.178 30.178 33.663 -3.485 RESID 14 (K): H 9.345 9.345 8.027 1.318 RESID 15 (N): N 112.751 112.751 117.377 -4.626 RESID 15 (N): HA 4.491 4.491 4.896 -0.405 RESID 15 (N): C 172.704 172.704 176.801 -4.097 RESID 15 (N): CA 48.998 48.998 53.891 -4.893 RESID 15 (N): CB 34.622 34.622 39.763 -5.141 RESID 15 (N): H 8.443 8.443 8.282 0.161 RESID 16 (N): N 109.313 109.313 118.507 -9.194 RESID 16 (N): HA 4.188 4.188 4.505 -0.317 RESID 16 (N): C 171.562 171.562 175.052 -3.490 RESID 16 (N): CA 49.103 49.103 55.188 -6.085 RESID 16 (N): CB 34.622 34.622 38.676 -4.054 RESID 16 (N): H 7.294 7.294 8.332 -1.038 RESID 17 (T): N 112.438 112.438 106.510 5.928 RESID 17 (T): HA 4.084 4.084 4.022 0.062 RESID 17 (T): C 174.861 174.861 173.815 1.046 RESID 17 (T): CA 62.123 62.123 62.086 0.037 RESID 17 (T): CB 66.498 66.498 67.179 -0.681 RESID 17 (T): H 8.265 8.265 7.862 0.403 RESID 18 (I): N 124.313 124.313 121.737 2.576 RESID 18 (I): HA 4.187 4.187 3.982 0.205 RESID 18 (I): CA 54.910 54.910 60.718 -5.809 RESID 18 (I): CB 34.970 34.970 37.852 -2.882 RESID 18 (I): H 7.719 7.719 7.985 -0.266 RESID 19 (P): HA 4.488 4.488 4.380 0.108 RESID 19 (P): C 174.187 174.187 176.139 -1.952 RESID 19 (P): CA 59.682 59.682 62.113 -2.431 RESID 19 (P): CB 30.300 30.300 32.031 -1.731 RESID 20 (D): N 120.875 120.875 114.982 5.893 RESID 20 (D): HA 4.014 4.014 4.193 -0.179 RESID 20 (D): C 175.085 175.085 176.646 -1.561 RESID 20 (D): CA 55.248 55.248 55.571 -0.322 RESID 20 (D): CB 37.747 37.747 39.884 -2.137 RESID 20 (D): H 8.634 8.634 8.004 0.630 RESID 21 (S): N 110.286 110.286 115.736 -5.450 RESID 21 (S): HA 4.066 4.066 3.805 0.261 RESID 21 (S): C 173.079 173.079 174.212 -1.133 RESID 21 (S): CA 57.230 57.230 58.570 -1.340 RESID 21 (S): CB 59.603 59.603 61.345 -1.742 RESID 21 (S): H 8.031 8.031 7.887 0.144 RESID 22 (Q): N 119.938 119.938 117.463 2.475 RESID 22 (Q): HA 4.364 4.364 4.887 -0.523 RESID 22 (Q): C 172.098 172.098 175.569 -3.471 RESID 22 (Q): CA 53.998 53.998 55.617 -1.619 RESID 22 (Q): CB 26.110 26.110 29.758 -3.648 RESID 22 (Q): H 7.678 7.678 8.081 -0.403 RESID 23 (M): N 121.500 121.500 120.408 1.092 RESID 23 (M): HA 5.302 5.302 4.756 0.546 RESID 23 (M): C 170.918 170.918 174.806 -3.888 RESID 23 (M): CA 52.871 52.871 55.715 -2.844 RESID 23 (M): CB 31.500 31.500 35.693 -4.193 RESID 23 (M): H 7.883 7.883 7.471 0.412 RESID 24 (S): N 115.858 115.858 112.653 3.205 RESID 24 (S): HA 4.623 4.623 4.764 -0.141 RESID 24 (S): C 173.500 173.500 172.113 1.387 RESID 24 (S): CA 54.611 54.611 57.894 -3.283 RESID 24 (S): CB 63.620 63.620 65.060 -1.440 RESID 24 (S): H 9.217 9.217 8.520 0.697 RESID 25 (A): N 118.063 118.063 125.709 -7.646 RESID 25 (A): HA 4.480 4.480 4.872 -0.392 RESID 25 (A): C 173.750 173.750 177.142 -3.392 RESID 25 (A): CA 48.998 48.998 49.826 -0.828 RESID 25 (A): CB 22.121 22.121 21.912 0.209 RESID 25 (A): H 8.414 8.414 8.213 0.201 RESID 26 (S): N 115.209 115.209 116.141 -0.932 RESID 26 (S): HA 5.650 5.650 4.263 1.387 RESID 26 (S): C 172.409 172.409 174.637 -2.228 RESID 26 (S): CA 57.180 57.180 60.829 -3.649 RESID 26 (S): CB 63.080 63.080 62.822 0.259 RESID 26 (S): H 7.323 7.323 8.466 -1.143 RESID 27 (S): N 112.444 112.444 111.438 1.006 RESID 27 (S): HA 4.492 4.492 4.516 -0.024 RESID 27 (S): C 169.771 169.771 172.438 -2.667 RESID 27 (S): CA 55.860 55.860 57.413 -1.553 RESID 27 (S): CB 61.049 61.049 64.741 -3.692 RESID 27 (S): H 7.521 7.521 7.590 -0.069 RESID 28 (S): N 111.275 111.275 118.143 -6.868 RESID 28 (S): HA 5.231 5.231 5.069 0.162 RESID 28 (S): C 169.778 169.778 175.341 -5.563 RESID 28 (S): CA 55.940 55.940 56.756 -0.816 RESID 28 (S): CB 63.580 63.580 65.349 -1.769 RESID 28 (S): H 8.603 8.603 7.870 0.733 RESID 29 (Y): N 126.113 126.113 119.282 6.831 RESID 29 (Y): HA 4.126 4.126 4.163 -0.037 RESID 29 (Y): C 170.819 170.819 176.205 -5.386 RESID 29 (Y): CA 55.030 55.030 57.803 -2.773 RESID 29 (Y): CB 37.430 37.430 38.589 -1.159 RESID 29 (Y): H 8.348 8.348 7.849 0.499 RESID 30 (K): N 126.567 126.567 122.279 4.288 RESID 30 (K): HA 4.297 4.297 3.861 0.436 RESID 30 (K): CA 51.700 51.700 56.877 -5.177 RESID 30 (K): CB 30.900 30.900 32.840 -1.940 RESID 30 (K): H 7.681 7.681 8.449 -0.768 RESID 36 (A): HA 4.179 4.179 4.012 0.167 RESID 36 (A): C 175.027 175.027 176.515 -1.488 RESID 36 (A): CA 50.873 50.873 51.644 -0.771 RESID 36 (A): CB 15.871 15.871 19.647 -3.776 RESID 37 (F): N 117.750 117.750 117.974 -0.224 RESID 37 (F): HA 4.683 4.683 4.738 -0.055 RESID 37 (F): C 171.796 171.796 175.772 -3.976 RESID 37 (F): CA 52.425 52.425 57.475 -5.050 RESID 37 (F): CB 36.420 36.420 39.986 -3.566 RESID 37 (F): H 7.773 7.773 8.139 -0.366 RESID 38 (G): N 103.376 103.376 108.672 -5.296 RESID 38 (G): C 170.875 170.875 172.736 -1.861 RESID 38 (G): CA 42.122 42.122 45.329 -3.207 RESID 38 (G): H 6.889 6.889 7.998 -1.109 RESID 39 (W): N 120.563 120.563 120.496 0.067 RESID 39 (W): HA 4.493 4.493 4.714 -0.221 RESID 39 (W): CA 53.373 53.373 55.747 -2.374 RESID 39 (W): CB 27.747 27.747 29.850 -2.103 RESID 39 (W): H 8.014 8.014 7.694 0.320 RESID 41 (P): HA 4.095 4.095 4.507 -0.412 RESID 41 (P): C 175.123 175.123 176.106 -0.983 RESID 41 (P): CA 62.474 62.474 64.112 -1.638 RESID 41 (P): CB 28.530 28.530 31.870 -3.340 RESID 42 (H): N 107.438 107.438 112.190 -4.752 RESID 42 (H): HA 5.363 5.363 4.235 1.128 RESID 42 (H): C 172.797 172.797 173.962 -1.165 RESID 42 (H): CA 54.623 54.623 56.515 -1.892 RESID 42 (H): CB 26.496 26.496 27.055 -0.559 RESID 42 (H): H 7.095 7.095 8.535 -1.440 RESID 43 (L): N 119.077 119.077 118.448 0.629 RESID 43 (L): HA 4.124 4.124 4.476 -0.352 RESID 43 (L): C 177.068 177.068 178.789 -1.721 RESID 43 (L): CA 51.500 51.500 54.957 -3.457 RESID 43 (L): CB 38.010 38.010 41.614 -3.604 RESID 43 (L): H 7.362 7.362 8.075 -0.713 RESID 44 (G): N 109.626 109.626 107.520 2.106 RESID 44 (G): C 171.943 171.943 173.668 -1.725 RESID 44 (G): CA 46.497 46.497 45.852 0.645 RESID 44 (G): H 8.259 8.259 7.960 0.299 RESID 45 (R): N 123.688 123.688 118.295 5.393 RESID 45 (R): HA 4.648 4.648 4.003 0.645 RESID 45 (R): C 172.685 172.685 175.925 -3.240 RESID 45 (R): CA 51.878 51.878 56.345 -4.467 RESID 45 (R): CB 31.146 31.146 30.427 0.719 RESID 45 (R): H 8.346 8.346 7.355 0.991 RESID 46 (L): N 125.010 125.010 122.064 2.946 RESID 46 (L): HA 3.546 3.546 4.287 -0.741 RESID 46 (L): C 172.320 172.320 177.062 -4.742 RESID 46 (L): CA 53.212 53.212 55.746 -2.534 RESID 46 (L): CB 41.790 41.790 42.887 -1.097 RESID 46 (L): H 7.469 7.469 8.358 -0.889 RESID 47 (D): N 119.625 119.625 120.602 -0.977 RESID 47 (D): HA 4.250 4.250 4.330 -0.080 RESID 47 (D): C 173.206 173.206 175.044 -1.838 RESID 47 (D): CA 53.373 53.373 54.648 -1.275 RESID 47 (D): CB 36.496 36.496 40.500 -4.004 RESID 47 (D): H 10.297 10.297 8.609 1.688 RESID 48 (N): N 119.313 119.313 117.538 1.775 RESID 48 (N): HA 4.606 4.606 4.529 0.077 RESID 48 (N): C 173.770 173.770 176.085 -2.315 RESID 48 (N): CA 52.123 52.123 53.992 -1.869 RESID 48 (N): CB 34.622 34.622 38.713 -4.091 RESID 48 (N): H 8.217 8.217 8.498 -0.281 RESID 49 (Q): N 124.313 124.313 122.439 1.874 RESID 49 (Q): HA 4.638 4.638 4.202 0.436 RESID 49 (Q): C 172.453 172.453 176.036 -3.583 RESID 49 (Q): CA 51.498 51.498 57.403 -5.905 RESID 49 (Q): CB 28.997 28.997 28.627 0.370 RESID 49 (Q): H 8.295 8.295 8.596 -0.301 RESID 50 (G): N 108.063 108.063 109.691 -1.628 RESID 50 (G): C 169.975 169.975 174.827 -4.852 RESID 50 (G): CA 40.872 40.872 46.441 -5.569 RESID 50 (G): H 8.043 8.043 8.261 -0.218 RESID 51 (K): N 119.219 119.219 117.774 1.445 RESID 51 (K): HA 3.785 3.785 4.533 -0.748 RESID 51 (K): C 174.102 174.102 177.121 -3.019 RESID 51 (K): CA 56.329 56.329 56.381 -0.052 RESID 51 (K): CB 29.670 29.670 32.096 -2.426 RESID 51 (K): H 8.073 8.073 8.144 -0.071 RESID 52 (I): N 116.500 116.500 121.615 -5.115 RESID 52 (I): HA 2.700 2.700 3.651 -0.951 RESID 52 (I): C 173.399 173.399 175.942 -2.543 RESID 52 (I): CA 58.373 58.373 63.233 -4.860 RESID 52 (I): CB 33.997 33.997 37.584 -3.587 RESID 52 (I): H 7.254 7.254 7.970 -0.716 RESID 53 (N): N 124.000 124.000 116.632 7.368 RESID 53 (N): HA 4.414 4.414 4.626 -0.212 RESID 53 (N): C 167.748 167.748 173.715 -5.967 RESID 53 (N): CA 49.623 49.623 53.835 -4.212 RESID 53 (N): CB 35.247 35.247 38.081 -2.834 RESID 53 (N): H 7.006 7.006 8.302 -1.296 RESID 54 (A): N 115.563 115.563 117.774 -2.211 RESID 54 (A): HA 4.543 4.543 4.486 0.057 RESID 54 (A): C 171.262 171.262 175.129 -3.867 RESID 54 (A): CA 47.747 47.747 51.721 -3.974 RESID 54 (A): CB 20.871 20.871 20.750 0.121 RESID 54 (A): H 6.848 6.848 7.478 -0.630 RESID 55 (W): N 116.500 116.500 125.631 -9.131 RESID 55 (W): HA 4.780 4.780 4.822 -0.043 RESID 55 (W): C 174.076 174.076 174.315 -0.239 RESID 55 (W): CA 53.373 53.373 57.741 -4.368 RESID 55 (W): CB 26.496 26.496 30.908 -4.412 RESID 55 (W): H 7.579 7.579 8.516 -0.937 RESID 56 (T): N 124.938 124.938 120.968 3.970 RESID 56 (T): HA 4.751 4.751 4.798 -0.047 RESID 56 (T): C 169.682 169.682 173.240 -3.558 RESID 56 (T): CA 56.498 56.498 59.236 -2.738 RESID 56 (T): CB 69.624 69.624 71.467 -1.843 RESID 56 (T): H 7.493 7.493 7.854 -0.361 RESID 57 (A): N 126.813 126.813 121.844 4.969 RESID 57 (A): HA 3.680 3.680 4.442 -0.762 RESID 57 (A): C 175.139 175.139 176.619 -1.480 RESID 57 (A): CA 48.373 48.373 50.235 -1.862 RESID 57 (A): CB 16.496 16.496 20.312 -3.816 RESID 57 (A): H 6.501 6.501 7.789 -1.288 RESID 58 (Q): N 121.188 121.188 119.290 1.898 RESID 58 (Q): HA 4.639 4.639 4.229 0.410 RESID 58 (Q): C 172.093 172.093 176.812 -4.719 RESID 58 (Q): CA 56.720 56.720 58.420 -1.700 RESID 58 (Q): CB 26.140 26.140 29.330 -3.190 RESID 58 (Q): H 8.608 8.608 8.527 0.081 RESID 59 (S): N 109.483 109.483 114.905 -5.422 RESID 59 (S): HA 4.285 4.285 4.521 -0.236 RESID 59 (S): C 171.207 171.207 173.490 -2.283 RESID 59 (S): CA 52.930 52.930 57.700 -4.770 RESID 59 (S): CB 63.130 63.130 63.294 -0.164 RESID 59 (S): H 6.743 6.743 7.657 -0.914 RESID 60 (N): N 119.313 119.313 114.195 5.118 RESID 60 (N): HA 3.983 3.983 4.066 -0.083 RESID 60 (N): C 170.818 170.818 173.490 -2.672 RESID 60 (N): CA 47.747 47.747 53.968 -6.221 RESID 60 (N): CB 33.997 33.997 37.439 -3.442 RESID 60 (N): H 8.145 8.145 8.267 -0.122 RESID 61 (S): N 117.331 117.331 113.425 3.906 RESID 61 (S): HA 4.581 4.581 4.479 0.102 RESID 61 (S): C 169.688 169.688 173.601 -3.913 RESID 61 (S): CA 54.030 54.030 56.309 -2.279 RESID 61 (S): CB 62.306 62.306 65.490 -3.184 RESID 61 (S): H 6.349 6.349 7.351 -1.002 RESID 62 (A): N 123.063 123.063 123.127 -0.064 RESID 62 (A): HA 4.625 4.625 4.484 0.141 RESID 62 (A): C 175.129 175.129 177.589 -2.460 RESID 62 (A): CA 50.248 50.248 53.665 -3.417 RESID 62 (A): CB 15.871 15.871 19.171 -3.300 RESID 62 (A): H 8.812 8.812 8.444 0.368 RESID 63 (K): N 117.895 117.895 116.701 1.194 RESID 63 (K): HA 4.467 4.467 4.173 0.294 RESID 63 (K): C 173.977 173.977 176.369 -2.392 RESID 63 (K): CA 53.351 53.351 57.315 -3.964 RESID 63 (K): CB 29.777 29.777 31.755 -1.978 RESID 63 (K): H 8.107 8.107 7.894 0.213 RESID 64 (E): N 119.625 119.625 119.830 -0.205 RESID 64 (E): HA 4.350 4.350 3.717 0.633 RESID 64 (E): CA 52.410 52.410 56.662 -4.252 RESID 64 (E): CB 27.230 27.230 30.356 -3.126 RESID 64 (E): H 7.389 7.389 7.799 -0.410 RESID 65 (W): N 111.188 111.188 115.936 -4.748 RESID 65 (W): HA 5.004 5.004 4.899 0.105 RESID 65 (W): C 169.955 169.955 173.834 -3.879 RESID 65 (W): CA 53.373 53.373 55.732 -2.359 RESID 65 (W): CB 28.372 28.372 31.328 -2.956 RESID 65 (W): H 8.747 8.747 7.766 0.981 RESID 66 (L): N 119.000 119.000 122.339 -3.339 RESID 66 (L): HA 4.184 4.184 4.383 -0.199 RESID 66 (L): C 171.627 171.627 174.671 -3.044 RESID 66 (L): CA 50.880 50.880 53.405 -2.525 RESID 66 (L): CB 42.040 42.040 43.961 -1.921 RESID 66 (L): H 7.322 7.322 8.557 -1.235 RESID 67 (Q): N 126.813 126.813 124.835 1.978 RESID 67 (Q): HA 5.473 5.473 4.870 0.603 RESID 67 (Q): C 170.955 170.955 174.125 -3.170 RESID 67 (Q): CA 51.498 51.498 54.105 -2.607 RESID 67 (Q): CB 31.450 31.450 32.679 -1.229 RESID 67 (Q): H 9.649 9.649 8.741 0.908 RESID 68 (V): N 123.688 123.688 122.407 1.281 RESID 68 (V): HA 4.553 4.553 4.743 -0.190 RESID 68 (V): C 171.409 171.409 174.340 -2.931 RESID 68 (V): CA 58.373 58.373 60.417 -2.044 RESID 68 (V): CB 33.372 33.372 33.238 0.134 RESID 68 (V): H 9.274 9.274 8.708 0.566 RESID 69 (D): N 125.563 125.563 127.932 -2.369 RESID 69 (D): HA 4.728 4.728 5.210 -0.482 RESID 69 (D): C 173.626 173.626 175.643 -2.017 RESID 69 (D): CA 49.523 49.523 54.524 -5.001 RESID 69 (D): CB 39.057 39.057 42.300 -3.243 RESID 69 (D): H 8.697 8.697 8.997 -0.300 RESID 70 (L): N 124.313 124.313 124.936 -0.623 RESID 70 (L): HA 3.995 3.995 4.463 -0.468 RESID 70 (L): C 176.284 176.284 178.010 -1.726 RESID 70 (L): CA 53.360 53.360 54.606 -1.246 RESID 70 (L): CB 38.995 38.995 43.174 -4.179 RESID 70 (L): H 9.392 9.392 8.787 0.605 RESID 71 (G): N 111.501 111.501 105.568 5.933 RESID 71 (G): C 169.373 169.373 175.665 -6.292 RESID 71 (G): CA 42.747 42.747 46.562 -3.816 RESID 71 (G): H 9.004 9.004 8.039 0.965 RESID 72 (T): N 112.126 112.126 115.154 -3.028 RESID 72 (T): HA 4.165 4.165 4.352 -0.187 RESID 72 (T): C 168.700 168.700 173.853 -5.153 RESID 72 (T): CA 56.498 56.498 61.587 -5.089 RESID 72 (T): CB 66.498 66.498 69.302 -2.804 RESID 72 (T): H 7.314 7.314 7.905 -0.591 RESID 73 (Q): N 120.250 120.250 119.638 0.612 RESID 73 (Q): HA 3.844 3.844 4.015 -0.171 RESID 73 (Q): C 172.891 172.891 174.484 -1.593 RESID 73 (Q): CA 53.998 53.998 57.092 -3.094 RESID 73 (Q): CB 26.496 26.496 28.227 -1.731 RESID 73 (Q): H 7.837 7.837 8.000 -0.163 RESID 74 (R): N 124.313 124.313 122.836 1.477 RESID 74 (R): HA 4.627 4.627 4.760 -0.133 RESID 74 (R): C 171.255 171.255 175.502 -4.247 RESID 74 (R): CA 50.248 50.248 53.893 -3.645 RESID 74 (R): CB 30.872 30.872 33.538 -2.666 RESID 74 (R): H 8.445 8.445 8.117 0.328 RESID 75 (Q): N 121.188 121.188 122.937 -1.749 RESID 75 (Q): HA 4.643 4.643 4.771 -0.128 RESID 75 (Q): C 171.250 171.250 175.049 -3.799 RESID 75 (Q): CA 53.141 53.141 55.488 -2.347 RESID 75 (Q): CB 26.549 26.549 29.185 -2.636 RESID 75 (Q): H 8.554 8.554 8.624 -0.070 RESID 76 (V): N 130.250 130.250 122.072 8.178 RESID 76 (V): HA 4.254 4.254 4.690 -0.436 RESID 76 (V): C 172.746 172.746 175.653 -2.907 RESID 76 (V): CA 60.248 60.248 60.202 0.046 RESID 76 (V): CB 28.997 28.997 32.612 -3.615 RESID 76 (V): H 8.880 8.880 8.516 0.364 RESID 77 (T): N 113.376 113.376 118.432 -5.056 RESID 77 (T): HA 4.386 4.386 4.931 -0.545 RESID 77 (T): C 172.844 172.844 174.255 -1.411 RESID 77 (T): CA 58.373 58.373 61.502 -3.128 RESID 77 (T): CB 67.748 67.748 69.944 -2.196 RESID 77 (T): H 9.274 9.274 9.153 0.121 RESID 78 (G): N 110.563 110.563 109.628 0.935 RESID 78 (G): C 168.437 168.437 171.337 -2.900 RESID 78 (G): CA 43.372 43.372 46.025 -2.653 RESID 78 (G): H 7.637 7.637 7.684 -0.047 RESID 79 (I): N 117.729 117.729 117.687 0.042 RESID 79 (I): HA 4.807 4.807 5.182 -0.375 RESID 79 (I): C 168.322 168.322 173.403 -5.081 RESID 79 (I): CA 56.969 56.969 59.126 -2.157 RESID 79 (I): CB 39.529 39.529 42.097 -2.568 RESID 79 (I): H 8.401 8.401 9.025 -0.624 RESID 80 (I): N 124.625 124.625 121.318 3.307 RESID 80 (I): HA 5.065 5.065 4.596 0.469 RESID 80 (I): C 172.553 172.553 173.145 -0.592 RESID 80 (I): CA 57.123 57.123 59.911 -2.788 RESID 80 (I): CB 38.372 38.372 42.309 -3.937 RESID 80 (I): H 8.599 8.599 9.108 -0.509 RESID 81 (T): N 112.126 112.126 122.279 -10.153 RESID 81 (T): HA 5.563 5.563 5.384 0.179 RESID 81 (T): C 171.547 171.547 172.994 -1.447 RESID 81 (T): CA 57.123 57.123 59.814 -2.691 RESID 81 (T): CB 70.249 70.249 71.029 -0.780 RESID 81 (T): H 8.116 8.116 8.552 -0.436 RESID 82 (Q): N 124.313 124.313 123.971 0.342 RESID 82 (Q): HA 4.738 4.738 4.765 -0.027 RESID 82 (Q): C 173.459 173.459 174.509 -1.050 RESID 82 (Q): CA 51.840 51.840 54.779 -2.939 RESID 82 (Q): CB 33.430 33.430 33.587 -0.157 RESID 82 (Q): H 8.833 8.833 8.416 0.417 RESID 83 (G): N 112.703 112.703 109.848 2.855 RESID 83 (G): C 170.042 170.042 172.883 -2.841 RESID 83 (G): CA 41.939 41.939 44.017 -2.078 RESID 83 (G): H 8.898 8.898 8.701 0.197 RESID 84 (A): N 119.938 119.938 121.302 -1.364 RESID 84 (A): HA 4.619 4.619 4.688 -0.069 RESID 84 (A): C 171.587 171.587 175.570 -3.983 RESID 84 (A): CA 50.248 50.248 50.787 -0.539 RESID 84 (A): CB 18.371 18.371 22.192 -3.821 RESID 84 (A): H 9.176 9.176 8.226 0.950 RESID 85 (R): N 118.063 118.063 119.944 -1.881 RESID 85 (R): HA 5.149 5.149 4.593 0.556 RESID 85 (R): C 171.346 171.346 174.477 -3.131 RESID 85 (R): CA 52.123 52.123 55.078 -2.955 RESID 85 (R): CB 31.497 31.497 32.650 -1.153 RESID 85 (R): H 8.219 8.219 8.352 -0.133 RESID 86 (D): N 123.688 123.688 120.646 3.042 RESID 86 (D): HA 4.930 4.930 4.601 0.329 RESID 86 (D): C 173.298 173.298 175.719 -2.421 RESID 86 (D): CA 50.248 50.248 52.800 -2.552 RESID 86 (D): CB 39.622 39.622 41.138 -1.516 RESID 86 (D): H 8.325 8.325 8.638 -0.313 RESID 87 (F): N 125.563 125.563 118.303 7.260 RESID 87 (F): HA 3.917 3.917 4.265 -0.348 RESID 87 (F): C 172.922 172.922 176.587 -3.665 RESID 87 (F): CA 57.123 57.123 58.128 -1.005 RESID 87 (F): CB 33.997 33.997 37.646 -3.649 RESID 87 (F): H 8.835 8.835 7.527 1.308 RESID 88 (G): N 104.822 104.822 111.025 -6.203 RESID 88 (G): C 168.629 168.629 174.299 -5.670 RESID 88 (G): CA 42.480 42.480 45.285 -2.805 RESID 88 (G): H 8.333 8.333 8.614 -0.281 RESID 89 (H): N 119.318 119.318 122.382 -3.064 RESID 89 (H): HA 4.684 4.684 4.712 -0.028 RESID 89 (H): C 171.863 171.863 174.792 -2.929 RESID 89 (H): CA 52.883 52.883 54.516 -1.633 RESID 89 (H): CB 27.840 27.840 29.622 -1.782 RESID 89 (H): H 8.020 8.020 8.002 0.018 RESID 90 (I): N 119.318 119.318 120.609 -1.291 RESID 90 (I): HA 3.883 3.883 3.730 0.153 RESID 90 (I): C 172.641 172.641 175.403 -2.762 RESID 90 (I): CA 60.214 60.214 63.270 -3.056 RESID 90 (I): CB 35.531 35.531 37.877 -2.345 RESID 90 (I): H 9.123 9.123 7.748 1.375 RESID 91 (Q): N 126.188 126.188 125.077 1.111 RESID 91 (Q): HA 5.230 5.230 4.517 0.713 RESID 91 (Q): C 170.761 170.761 174.481 -3.720 RESID 91 (Q): CA 51.251 51.251 54.116 -2.865 RESID 91 (Q): CB 29.010 29.010 32.051 -3.041 RESID 91 (Q): H 8.569 8.569 8.286 0.283 RESID 92 (Y): N 114.001 114.001 114.328 -0.327 RESID 92 (Y): HA 5.207 5.207 5.012 0.195 RESID 92 (Y): C 170.556 170.556 173.501 -2.945 RESID 92 (Y): CA 53.998 53.998 57.529 -3.531 RESID 92 (Y): CB 35.872 35.872 39.496 -3.624 RESID 92 (Y): H 7.808 7.808 8.714 -0.906 RESID 93 (V): N 121.500 121.500 120.746 0.754 RESID 93 (V): HA 4.291 4.291 4.260 0.031 RESID 93 (V): C 171.985 171.985 175.059 -3.074 RESID 93 (V): CA 61.498 61.498 62.253 -0.755 RESID 93 (V): CB 29.622 29.622 33.387 -3.765 RESID 93 (V): H 10.249 10.249 8.582 1.667 RESID 94 (A): N 133.375 133.375 127.065 6.310 RESID 94 (A): HA 5.049 5.049 4.850 0.199 RESID 94 (A): C 176.128 176.128 177.465 -1.337 RESID 94 (A): CA 49.623 49.623 51.904 -2.281 RESID 94 (A): CB 17.121 17.121 20.621 -3.500 RESID 94 (A): H 9.007 9.007 8.881 0.126 RESID 95 (S): N 113.404 113.404 117.976 -4.572 RESID 95 (S): HA 5.243 5.243 5.099 0.144 RESID 95 (S): C 170.956 170.956 173.589 -2.633 RESID 95 (S): CA 55.936 55.936 58.943 -3.006 RESID 95 (S): CB 61.880 61.880 63.494 -1.614 RESID 95 (S): H 8.130 8.130 8.014 0.116 RESID 96 (Y): N 117.750 117.750 120.451 -2.701 RESID 96 (Y): HA 5.427 5.427 5.170 0.257 RESID 96 (Y): C 169.423 169.423 173.515 -4.092 RESID 96 (Y): CA 54.735 54.735 55.630 -0.895 RESID 96 (Y): CB 37.570 37.570 40.801 -3.231 RESID 96 (Y): H 8.421 8.421 8.984 -0.563 RESID 97 (K): N 119.641 119.641 121.592 -1.951 RESID 97 (K): HA 5.311 5.311 4.802 0.509 RESID 97 (K): C 172.713 172.713 175.105 -2.392 RESID 97 (K): CA 52.245 52.245 55.296 -3.051 RESID 97 (K): CB 34.100 34.100 34.569 -0.469 RESID 97 (K): H 9.256 9.256 8.445 0.811 RESID 98 (V): N 121.813 121.813 125.536 -3.723 RESID 98 (V): HA 5.063 5.063 4.235 0.828 RESID 98 (V): C 170.680 170.680 174.455 -3.775 RESID 98 (V): CA 58.998 58.998 61.855 -2.857 RESID 98 (V): CB 32.747 32.747 32.660 0.087 RESID 98 (V): H 9.971 9.971 8.858 1.113 RESID 99 (A): N 126.813 126.813 130.115 -3.302 RESID 99 (A): HA 5.654 5.654 5.351 0.303 RESID 99 (A): C 173.000 173.000 175.788 -2.788 RESID 99 (A): CA 46.497 46.497 49.763 -3.266 RESID 99 (A): CB 21.496 21.496 22.393 -0.897 RESID 99 (A): H 9.149 9.149 8.835 0.314 RESID 100 (H): N 116.813 116.813 120.547 -3.734 RESID 100 (H): HA 5.894 5.894 4.750 1.144 RESID 100 (H): C 170.442 170.442 174.051 -3.609 RESID 100 (H): CA 51.498 51.498 54.403 -2.905 RESID 100 (H): CB 30.872 30.872 33.951 -3.079 RESID 100 (H): H 9.177 9.177 8.858 0.319 RESID 101 (S): N 112.837 112.837 118.268 -5.431 RESID 101 (S): HA 4.716 4.716 5.457 -0.741 RESID 101 (S): C 171.390 171.390 174.002 -2.612 RESID 101 (S): CA 54.580 54.580 56.968 -2.388 RESID 101 (S): CB 61.560 61.560 65.259 -3.699 RESID 101 (S): H 8.715 8.715 8.852 -0.137 RESID 102 (D): N 126.188 126.188 126.197 -0.009 RESID 102 (D): HA 5.124 5.124 4.778 0.346 RESID 102 (D): C 173.389 173.389 176.577 -3.188 RESID 102 (D): CA 52.941 52.941 55.811 -2.870 RESID 102 (D): CB 39.625 39.625 41.478 -1.853 RESID 102 (D): H 9.113 9.113 9.141 -0.028 RESID 103 (D): N 117.555 117.555 117.334 0.221 RESID 103 (D): HA 4.685 4.685 4.726 -0.041 RESID 103 (D): C 174.017 174.017 176.872 -2.855 RESID 103 (D): CA 50.520 50.520 54.723 -4.203 RESID 103 (D): CB 39.240 39.240 42.658 -3.418 RESID 103 (D): H 7.977 7.977 8.592 -0.615 RESID 104 (G): N 112.126 112.126 107.382 4.744 RESID 104 (G): C 169.676 169.676 175.242 -5.566 RESID 104 (G): CA 41.497 41.497 46.090 -4.593 RESID 104 (G): H 8.199 8.199 8.554 -0.355 RESID 105 (V): N 121.188 121.188 117.164 4.024 RESID 105 (V): HA 3.783 3.783 4.269 -0.486 RESID 105 (V): C 172.402 172.402 174.917 -2.515 RESID 105 (V): CA 60.873 60.873 63.942 -3.069 RESID 105 (V): CB 31.497 31.497 31.948 -0.451 RESID 105 (V): H 7.968 7.968 8.080 -0.112 RESID 106 (Q): N 120.875 120.875 120.845 0.030 RESID 106 (Q): HA 4.382 4.382 4.235 0.147 RESID 106 (Q): C 173.365 173.365 174.716 -1.351 RESID 106 (Q): CA 51.797 51.797 55.038 -3.241 RESID 106 (Q): CB 26.496 26.496 28.355 -1.859 RESID 106 (Q): H 8.891 8.891 8.039 0.852 RESID 107 (W): N 128.688 128.688 126.194 2.494 RESID 107 (W): HA 4.392 4.392 5.015 -0.623 RESID 107 (W): C 172.642 172.642 176.823 -4.181 RESID 107 (W): CA 54.623 54.623 53.993 0.630 RESID 107 (W): CB 28.997 28.997 29.272 -0.275 RESID 107 (W): H 8.938 8.938 8.272 0.666 RESID 108 (T): N 121.500 121.500 121.485 0.015 RESID 108 (T): HA 4.200 4.200 4.533 -0.333 RESID 108 (T): C 170.541 170.541 174.475 -3.934 RESID 108 (T): CA 58.998 58.998 61.917 -2.919 RESID 108 (T): CB 67.748 67.748 69.142 -1.394 RESID 108 (T): H 8.967 8.967 8.993 -0.026 RESID 109 (V): N 128.063 128.063 125.129 2.934 RESID 109 (V): HA 4.163 4.163 4.414 -0.251 RESID 109 (V): C 173.011 173.011 175.117 -2.106 RESID 109 (V): CA 59.623 59.623 59.708 -0.085 RESID 109 (V): CB 28.997 28.997 32.952 -3.955 RESID 109 (V): H 8.720 8.720 8.386 0.334 RESID 110 (Y): N 129.625 129.625 121.094 8.531 RESID 110 (Y): HA 4.134 4.134 4.925 -0.791 RESID 110 (Y): C 172.043 172.043 174.688 -2.645 RESID 110 (Y): CA 57.742 57.742 56.927 0.815 RESID 110 (Y): CB 36.040 36.040 38.110 -2.070 RESID 110 (Y): H 9.250 9.250 8.681 0.569 RESID 111 (E): N 128.688 128.688 120.183 8.505 RESID 111 (E): HA 4.582 4.582 4.666 -0.084 RESID 111 (E): C 171.799 171.799 175.682 -3.883 RESID 111 (E): CA 51.498 51.498 55.406 -3.908 RESID 111 (E): CB 30.872 30.872 31.275 -0.403 RESID 111 (E): H 7.531 7.531 8.262 -0.731 RESID 112 (E): N 116.640 116.640 118.484 -1.844 RESID 112 (E): HA 4.231 4.231 4.358 -0.127 RESID 112 (E): C 173.234 173.234 175.928 -2.694 RESID 112 (E): CA 53.373 53.373 56.870 -3.497 RESID 112 (E): CB 31.497 31.497 30.673 0.824 RESID 112 (E): H 8.032 8.032 8.676 -0.644 RESID 113 (Q): N 120.026 120.026 118.561 1.465 RESID 113 (Q): HA 3.805 3.805 4.580 -0.775 RESID 113 (Q): C 173.764 173.764 175.560 -1.796 RESID 113 (Q): CA 53.756 53.756 55.218 -1.462 RESID 113 (Q): CB 23.750 23.750 29.026 -5.276 RESID 113 (Q): H 9.371 9.371 7.948 1.423 RESID 114 (G): N 104.938 104.938 110.659 -5.721 RESID 114 (G): C 171.267 171.267 174.095 -2.828 RESID 114 (G): CA 42.747 42.747 46.649 -3.902 RESID 114 (G): H 8.749 8.749 8.964 -0.215 RESID 115 (S): N 113.391 113.391 114.455 -1.064 RESID 115 (S): HA 4.689 4.689 4.533 0.156 RESID 115 (S): C 170.661 170.661 174.008 -3.347 RESID 115 (S): CA 53.998 53.998 57.642 -3.644 RESID 115 (S): CB 62.940 62.940 64.276 -1.336 RESID 115 (S): H 7.480 7.480 8.111 -0.631 RESID 116 (S): N 118.362 118.362 116.798 1.564 RESID 116 (S): HA 4.127 4.127 4.363 -0.236 RESID 116 (S): C 171.149 171.149 174.713 -3.564 RESID 116 (S): CA 56.520 56.520 59.047 -2.527 RESID 116 (S): CB 60.320 60.320 63.096 -2.776 RESID 116 (S): H 8.617 8.617 8.121 0.496 RESID 117 (K): N 127.630 127.630 125.784 1.846 RESID 117 (K): HA 4.115 4.115 4.388 -0.273 RESID 117 (K): C 171.604 171.604 176.631 -5.027 RESID 117 (K): CA 52.780 52.780 55.221 -2.441 RESID 117 (K): CB 31.100 31.100 31.704 -0.604 RESID 117 (K): H 8.393 8.393 8.473 -0.080 RESID 118 (V): N 128.063 128.063 115.558 12.505 RESID 118 (V): HA 4.031 4.031 3.771 0.260 RESID 118 (V): C 173.267 173.267 175.555 -2.288 RESID 118 (V): CA 58.998 58.998 63.788 -4.790 RESID 118 (V): CB 27.747 27.747 31.453 -3.706 RESID 118 (V): H 8.486 8.486 7.452 1.034 RESID 119 (F): N 128.375 128.375 118.343 10.032 RESID 119 (F): HA 3.955 3.955 4.758 -0.803 RESID 119 (F): C 173.331 173.331 174.068 -0.737 RESID 119 (F): CA 55.873 55.873 56.980 -1.107 RESID 119 (F): CB 36.497 36.497 43.499 -7.002 RESID 119 (F): H 9.197 9.197 8.382 0.815 RESID 120 (Q): N 119.938 119.938 120.033 -0.095 RESID 120 (Q): HA 3.980 3.980 4.822 -0.842 RESID 120 (Q): C 172.287 172.287 175.643 -3.356 RESID 120 (Q): CA 53.373 53.373 54.279 -0.906 RESID 120 (Q): CB 25.871 25.871 30.956 -5.085 RESID 120 (Q): H 8.798 8.798 8.319 0.479 RESID 121 (G): N 112.751 112.751 109.295 3.456 RESID 121 (G): C 169.807 169.807 173.749 -3.942 RESID 121 (G): CA 40.872 40.872 44.380 -3.508 RESID 121 (G): H 7.969 7.969 8.022 -0.053 RESID 122 (N): N 119.938 119.938 116.997 2.941 RESID 122 (N): HA 4.297 4.297 4.998 -0.701 RESID 122 (N): C 169.146 169.146 174.142 -4.996 RESID 122 (N): CA 53.373 53.373 52.483 0.890 RESID 122 (N): CB 40.872 40.872 41.620 -0.748 RESID 122 (N): H 8.279 8.279 8.518 -0.239 RESID 123 (L): N 114.313 114.313 121.021 -6.708 RESID 123 (L): HA 3.848 3.848 3.347 0.501 RESID 123 (L): C 172.092 172.092 175.001 -2.909 RESID 123 (L): CA 51.498 51.498 54.046 -2.548 RESID 123 (L): CB 41.497 41.497 41.957 -0.460 RESID 123 (L): H 8.416 8.416 8.414 0.002 RESID 124 (D): N 115.563 115.563 118.472 -2.909 RESID 124 (D): HA 3.976 3.976 4.780 -0.804 RESID 124 (D): C 171.626 171.626 175.950 -4.324 RESID 124 (D): CA 50.040 50.040 53.519 -3.479 RESID 124 (D): CB 37.480 37.480 43.879 -6.399 RESID 124 (D): H 6.768 6.768 7.423 -0.655 RESID 125 (N): N 106.813 106.813 122.060 -15.247 RESID 125 (N): HA 4.503 4.503 4.501 0.002 RESID 125 (N): C 170.395 170.395 175.961 -5.566 RESID 125 (N): CA 52.123 52.123 55.369 -3.246 RESID 125 (N): CB 35.247 35.247 38.791 -3.544 RESID 125 (N): H 8.638 8.638 8.859 -0.221 RESID 126 (N): N 113.376 113.376 117.919 -4.543 RESID 126 (N): HA 5.091 5.091 4.446 0.645 RESID 126 (N): C 174.859 174.859 175.408 -0.549 RESID 126 (N): CA 50.248 50.248 54.309 -4.061 RESID 126 (N): CB 39.622 39.622 37.895 1.726 RESID 126 (N): H 7.781 7.781 8.440 -0.659 RESID 127 (S): N 121.403 121.403 117.516 3.887 RESID 127 (S): HA 3.972 3.972 4.327 -0.355 RESID 127 (S): C 171.620 171.620 174.228 -2.608 RESID 127 (S): CA 57.630 57.630 59.852 -2.222 RESID 127 (S): CB 58.515 58.515 63.590 -5.075 RESID 127 (S): H 9.296 9.296 7.968 1.328 RESID 128 (H): N 123.065 123.065 120.664 2.401 RESID 128 (H): HA 4.528 4.528 5.445 -0.917 RESID 128 (H): C 173.986 173.986 174.241 -0.255 RESID 128 (H): CA 52.123 52.123 53.925 -1.802 RESID 128 (H): CB 29.622 29.622 31.023 -1.401 RESID 128 (H): H 9.011 9.011 8.658 0.353 RESID 129 (K): N 122.465 122.465 123.501 -1.036 RESID 129 (K): HA 4.717 4.717 4.268 0.449 RESID 129 (K): C 171.766 171.766 174.763 -2.997 RESID 129 (K): CA 52.172 52.172 56.252 -4.080 RESID 129 (K): CB 31.037 31.037 34.763 -3.726 RESID 129 (K): H 8.282 8.282 8.470 -0.188 RESID 130 (K): N 134.203 134.203 119.371 14.832 RESID 130 (K): HA 5.071 5.071 4.508 0.563 RESID 130 (K): C 172.047 172.047 175.016 -2.969 RESID 130 (K): CA 51.820 51.820 56.390 -4.570 RESID 130 (K): CB 31.150 31.150 34.200 -3.050 RESID 130 (K): H 9.318 9.318 8.591 0.727 RESID 131 (N): N 124.625 124.625 116.358 8.267 RESID 131 (N): HA 5.062 5.062 4.963 0.099 RESID 131 (N): C 169.738 169.738 172.504 -2.766 RESID 131 (N): CA 49.623 49.623 53.680 -4.057 RESID 131 (N): CB 40.247 40.247 41.952 -1.705 RESID 131 (N): H 9.109 9.109 8.119 0.990 RESID 132 (I): N 120.250 120.250 120.830 -0.580 RESID 132 (I): HA 4.181 4.181 4.311 -0.130 RESID 132 (I): C 173.527 173.527 174.333 -0.806 RESID 132 (I): CA 55.873 55.873 60.533 -4.660 RESID 132 (I): CB 36.497 36.497 40.099 -3.602 RESID 132 (I): H 8.528 8.528 8.296 0.232 RESID 133 (F): N 126.500 126.500 128.718 -2.218 RESID 133 (F): HA 4.747 4.747 4.694 0.053 RESID 133 (F): C 173.046 173.046 175.638 -2.592 RESID 133 (F): CA 52.748 52.748 55.939 -3.191 RESID 133 (F): CB 34.622 34.622 38.970 -4.348 RESID 133 (F): H 7.928 7.928 8.406 -0.478 RESID 134 (E): N 125.250 125.250 125.268 -0.018 RESID 134 (E): HA 4.067 4.067 4.054 0.013 RESID 134 (E): C 174.143 174.143 175.949 -1.806 RESID 134 (E): CA 56.498 56.498 58.325 -1.827 RESID 134 (E): CB 27.121 27.121 29.933 -2.812 RESID 134 (E): H 8.537 8.537 8.467 0.070 RESID 135 (K): N 116.343 116.343 118.320 -1.977 RESID 135 (K): HA 4.872 4.872 4.679 0.193 RESID 135 (K): CA 50.045 50.045 53.181 -3.136 RESID 135 (K): CB 30.255 30.255 33.646 -3.391 RESID 135 (K): H 7.819 7.819 7.840 -0.021 RESID 136 (P): HA 4.279 4.279 5.309 -1.030 RESID 136 (P): C 172.119 172.119 176.183 -4.064 RESID 136 (P): CA 61.117 61.117 62.537 -1.420 RESID 136 (P): CB 30.550 30.550 32.370 -1.820 RESID 137 (F): N 115.563 115.563 123.426 -7.863 RESID 137 (F): HA 5.053 5.053 4.827 0.226 RESID 137 (F): C 170.026 170.026 174.441 -4.415 RESID 137 (F): CA 50.248 50.248 57.458 -7.210 RESID 137 (F): CB 38.372 38.372 43.094 -4.722 RESID 137 (F): H 6.978 6.978 8.600 -1.622 RESID 138 (M): N 118.375 118.375 124.597 -6.222 RESID 138 (M): HA 5.435 5.435 4.839 0.596 RESID 138 (M): C 173.738 173.738 175.142 -1.404 RESID 138 (M): CA 49.623 49.623 55.550 -5.927 RESID 138 (M): CB 29.160 29.160 32.218 -3.058 RESID 138 (M): H 8.373 8.373 8.277 0.096 RESID 139 (A): N 124.000 124.000 126.731 -2.731 RESID 139 (A): HA 4.902 4.902 4.859 0.043 RESID 139 (A): C 172.524 172.524 175.246 -2.722 RESID 139 (A): CA 49.623 49.623 51.713 -2.090 RESID 139 (A): CB 21.496 21.496 22.686 -1.190 RESID 139 (A): H 9.138 9.138 8.773 0.365 RESID 140 (R): N 118.375 118.375 120.735 -2.360 RESID 140 (R): HA 4.793 4.793 4.784 0.009 RESID 140 (R): C 169.878 169.878 175.172 -5.294 RESID 140 (R): CA 53.935 53.935 55.943 -2.008 RESID 140 (R): CB 29.432 29.432 33.917 -4.486 RESID 140 (R): H 7.584 7.584 8.992 -1.408 RESID 141 (Y): N 114.631 114.631 120.070 -5.439 RESID 141 (Y): HA 5.770 5.770 5.452 0.318 RESID 141 (Y): C 173.531 173.531 172.781 0.750 RESID 141 (Y): CA 52.569 52.569 57.200 -4.631 RESID 141 (Y): CB 40.260 40.260 41.817 -1.557 RESID 141 (Y): H 8.703 8.703 8.216 0.487 RESID 142 (V): N 120.250 120.250 121.068 -0.818 RESID 142 (V): HA 5.143 5.143 4.279 0.864 RESID 142 (V): C 171.686 171.686 173.067 -1.381 RESID 142 (V): CA 58.373 58.373 59.183 -0.810 RESID 142 (V): CB 33.997 33.997 35.254 -1.257 RESID 142 (V): H 9.028 9.028 8.388 0.640 RESID 143 (R): N 125.250 125.250 124.903 0.347 RESID 143 (R): HA 5.674 5.674 4.804 0.870 RESID 143 (R): C 172.376 172.376 173.765 -1.389 RESID 143 (R): CA 51.498 51.498 53.412 -1.914 RESID 143 (R): CB 33.060 33.060 33.871 -0.811 RESID 143 (R): H 9.607 9.607 8.386 1.221 RESID 144 (V): N 121.188 121.188 119.834 1.354 RESID 144 (V): HA 4.321 4.321 5.179 -0.858 RESID 144 (V): C 171.779 171.779 173.515 -1.736 RESID 144 (V): CA 59.623 59.623 59.708 -0.085 RESID 144 (V): CB 30.247 30.247 35.735 -5.488 RESID 144 (V): H 8.708 8.708 8.854 -0.146 RESID 145 (L): N 127.200 127.200 124.070 3.130 RESID 145 (L): HA 4.226 4.226 5.210 -0.984 RESID 145 (L): CA 48.621 48.621 51.811 -3.190 RESID 145 (L): CB 38.177 38.177 45.719 -7.542 RESID 145 (L): H 8.806 8.806 8.500 0.306 RESID 146 (P): HA 4.465 4.465 4.833 -0.368 RESID 146 (P): C 172.968 172.968 176.400 -3.432 RESID 146 (P): CA 61.286 61.286 63.071 -1.785 RESID 146 (P): CB 30.337 30.337 32.688 -2.351 RESID 147 (V): N 124.000 124.000 116.182 7.818 RESID 147 (V): HA 4.267 4.267 4.592 -0.325 RESID 147 (V): C 172.048 172.048 176.152 -4.104 RESID 147 (V): CA 60.873 60.873 62.029 -1.156 RESID 147 (V): CB 30.872 30.872 33.532 -2.660 RESID 147 (V): H 9.072 9.072 8.717 0.355 RESID 148 (S): N 111.753 111.753 118.410 -6.657 RESID 148 (S): HA 3.739 3.739 4.798 -1.059 RESID 148 (S): C 171.417 171.417 173.055 -1.638 RESID 148 (S): CA 54.550 54.550 57.727 -3.177 RESID 148 (S): CB 63.030 63.030 64.176 -1.146 RESID 148 (S): H 7.938 7.938 8.051 -0.113 RESID 149 (W): N 118.688 118.688 124.915 -6.227 RESID 149 (W): HA 5.193 5.193 4.954 0.239 RESID 149 (W): C 169.612 169.612 173.890 -4.278 RESID 149 (W): CA 53.373 53.373 55.518 -2.145 RESID 149 (W): CB 27.747 27.747 30.899 -3.152 RESID 149 (W): H 7.892 7.892 8.260 -0.368 RESID 150 (H): N 120.563 120.563 120.509 0.054 RESID 150 (H): HA 4.419 4.419 4.651 -0.232 RESID 150 (H): C 172.754 172.754 175.295 -2.541 RESID 150 (H): CA 52.380 52.380 55.496 -3.116 RESID 150 (H): CB 27.232 27.232 32.286 -5.054 RESID 150 (H): H 8.910 8.910 8.537 0.373 RESID 151 (N): N 120.234 120.234 120.959 -0.725 RESID 151 (N): HA 3.817 3.817 4.145 -0.328 RESID 151 (N): C 172.802 172.802 174.642 -1.840 RESID 151 (N): CA 55.790 55.790 55.909 -0.119 RESID 151 (N): CB 33.860 33.860 38.427 -4.567 RESID 151 (N): H 8.834 8.834 8.986 -0.152 RESID 152 (R): N 120.345 120.345 118.352 1.993 RESID 152 (R): HA 4.284 4.284 4.690 -0.406 RESID 152 (R): C 170.460 170.460 174.385 -3.925 RESID 152 (R): CA 52.088 52.088 55.585 -3.497 RESID 152 (R): CB 32.910 32.910 32.794 0.116 RESID 152 (R): H 8.857 8.857 8.419 0.438 RESID 153 (I): N 117.125 117.125 125.750 -8.625 RESID 153 (I): HA 3.092 3.092 3.791 -0.699 RESID 153 (I): C 169.144 169.144 174.188 -5.044 RESID 153 (I): CA 58.998 58.998 62.459 -3.462 RESID 153 (I): CB 34.622 34.622 36.779 -2.157 RESID 153 (I): H 6.456 6.456 8.543 -2.087 RESID 154 (T): N 126.813 126.813 121.841 4.972 RESID 154 (T): HA 5.250 5.250 4.771 0.479 RESID 154 (T): C 170.209 170.209 173.441 -3.232 RESID 154 (T): CA 57.748 57.748 61.181 -3.433 RESID 154 (T): CB 69.624 69.624 68.986 0.638 RESID 154 (T): H 5.970 5.970 7.873 -1.903 RESID 155 (L): N 123.766 123.766 122.557 1.209 RESID 155 (L): HA 3.699 3.699 5.366 -1.667 RESID 155 (L): C 172.607 172.607 173.923 -1.316 RESID 155 (L): CA 51.640 51.640 53.859 -2.220 RESID 155 (L): CB 47.818 47.818 45.148 2.670 RESID 155 (L): H 9.256 9.256 8.747 0.509 RESID 156 (R): N 120.868 120.868 117.218 3.650 RESID 156 (R): HA 3.825 3.825 4.866 -1.041 RESID 156 (R): C 172.255 172.255 174.406 -2.151 RESID 156 (R): CA 54.072 54.072 55.308 -1.236 RESID 156 (R): CB 33.362 33.362 32.358 1.004 RESID 156 (R): H 8.576 8.576 8.627 -0.051 RESID 157 (L): N 120.471 120.471 121.589 -1.118 RESID 157 (L): HA 5.327 5.327 4.790 0.537 RESID 157 (L): C 172.753 172.753 176.328 -3.575 RESID 157 (L): CA 52.052 52.052 54.283 -2.231 RESID 157 (L): CB 45.176 45.176 42.989 2.187 RESID 157 (L): H 7.711 7.711 8.439 -0.728 RESID 158 (E): N 120.250 120.250 123.865 -3.615 RESID 158 (E): HA 4.408 4.408 4.758 -0.350 RESID 158 (E): C 171.389 171.389 174.625 -3.236 RESID 158 (E): CA 52.440 52.440 54.894 -2.454 RESID 158 (E): CB 33.990 33.990 33.986 0.004 RESID 158 (E): H 8.877 8.877 9.000 -0.123 RESID 159 (L): N 126.250 126.250 120.621 5.629 RESID 159 (L): HA 5.047 5.047 4.893 0.154 RESID 159 (L): C 171.438 171.438 175.733 -4.295 RESID 159 (L): CA 50.437 50.437 53.799 -3.362 RESID 159 (L): CB 44.175 44.175 43.494 0.681 RESID 159 (L): H 9.110 9.110 8.388 0.722 RESID 160 (L): N 119.938 119.938 121.092 -1.154 RESID 160 (L): HA 5.106 5.106 5.295 -0.189 RESID 160 (L): C 173.932 173.932 176.863 -2.931 RESID 160 (L): CA 48.998 48.998 53.477 -4.479 RESID 160 (L): CB 41.497 41.497 44.756 -3.259 RESID 160 (L): H 8.016 8.016 9.122 -1.106 RESID 161 (G): N 108.063 108.063 107.843 0.220 RESID 161 (G): C 169.525 169.525 173.689 -4.164 RESID 161 (G): CA 44.622 44.622 43.924 0.698 RESID 161 (G): H 8.995 8.995 8.287 0.708 RESID 162 (C): N 116.188 116.188 119.732 -3.544 RESID 162 (C): HA 5.056 5.056 4.951 0.105 RESID 162 (C): C 171.731 171.731 175.475 -3.744 RESID 162 (C): CA 52.123 52.123 58.575 -6.452 RESID 162 (C): CB 39.080 39.080 28.187 10.893 RESID 162 (C): H 8.206 8.206 8.183 0.023 RESID 163 (L): N 124.938 124.938 120.330 4.608 RESID 163 (L): HA 4.230 4.230 3.915 0.315 RESID 163 (L): C 173.587 173.587 175.686 -2.099 RESID 163 (L): CA 52.123 52.123 55.752 -3.629 RESID 163 (L): CB 40.247 40.247 40.168 0.079 RESID 163 (L): H 8.511 8.511 8.496 0.015 N HA C CA CB H RESID 4 (G): 1.204 ----- -3.011 -2.409 ----- -0.086 RESID 5 (H): -0.948 -0.006 -3.104 -3.434 -2.867 -0.244 RESID 6 (G): 3.221 ----- -1.857 -1.924 ----- 0.517 RESID 7 (C): -0.601 -0.000 -4.109 -4.789 13.813 -0.261 RESID 8 (S): 3.443 -0.023 -3.234 -4.962 -1.673 0.131 RESID 9 (E): 0.021 -0.427 ----- -2.990 -2.874 -0.160 RESID 10 (P): ----- 0.107 -0.982 -2.949 -2.321 ----- RESID 11 (L): 7.504 -0.534 -3.512 -2.711 -3.269 0.379 RESID 12 (G): -3.384 ----- -1.459 -1.735 ----- -0.950 RESID 13 (L): 5.713 -0.342 1.133 -0.607 -5.304 1.905 RESID 14 (K): 2.463 -0.616 -1.868 0.212 -3.485 1.318 RESID 15 (N): -4.626 -0.405 -4.097 -4.893 -5.141 0.161 RESID 16 (N): -9.194 -0.317 -3.490 -6.085 -4.054 -1.038 RESID 17 (T): 5.928 0.062 1.046 0.037 -0.681 0.403 RESID 18 (I): 2.576 0.205 ----- -5.809 -2.882 -0.266 RESID 19 (P): ----- 0.108 -1.952 -2.431 -1.731 ----- RESID 20 (D): 5.893 -0.179 -1.561 -0.322 -2.137 0.630 RESID 21 (S): -5.450 0.261 -1.133 -1.340 -1.742 0.144 RESID 22 (Q): 2.475 -0.523 -3.471 -1.619 -3.648 -0.403 RESID 23 (M): 1.092 0.546 -3.888 -2.844 -4.193 0.412 RESID 24 (S): 3.205 -0.141 1.387 -3.283 -1.440 0.697 RESID 25 (A): -7.646 -0.392 -3.392 -0.828 0.209 0.201 RESID 26 (S): -0.932 1.387 -2.228 -3.649 0.259 -1.143 RESID 27 (S): 1.006 -0.024 -2.667 -1.553 -3.692 -0.069 RESID 28 (S): -6.868 0.162 -5.563 -0.816 -1.769 0.733 RESID 29 (Y): 6.831 -0.037 -5.386 -2.773 -1.159 0.499 RESID 30 (K): 4.288 0.436 ----- -5.177 -1.940 -0.768 RESID 36 (A): ----- 0.167 -1.488 -0.771 -3.776 ----- RESID 37 (F): -0.224 -0.055 -3.976 -5.050 -3.566 -0.366 RESID 38 (G): -5.296 ----- -1.861 -3.207 ----- -1.109 RESID 39 (W): 0.067 -0.221 ----- -2.374 -2.103 0.320 RESID 41 (P): ----- -0.412 -0.983 -1.638 -3.340 ----- RESID 42 (H): -4.752 1.128 -1.165 -1.892 -0.559 -1.440 RESID 43 (L): 0.629 -0.352 -1.721 -3.457 -3.604 -0.713 RESID 44 (G): 2.106 ----- -1.725 0.645 ----- 0.299 RESID 45 (R): 5.393 0.645 -3.240 -4.467 0.719 0.991 RESID 46 (L): 2.946 -0.741 -4.742 -2.534 -1.097 -0.889 RESID 47 (D): -0.977 -0.080 -1.838 -1.275 -4.004 1.688 RESID 48 (N): 1.775 0.077 -2.315 -1.869 -4.091 -0.281 RESID 49 (Q): 1.874 0.436 -3.583 -5.905 0.370 -0.301 RESID 50 (G): -1.628 ----- -4.852 -5.569 ----- -0.218 RESID 51 (K): 1.445 -0.748 -3.019 -0.052 -2.426 -0.071 RESID 52 (I): -5.115 -0.951 -2.543 -4.860 -3.587 -0.716 RESID 53 (N): 7.368 -0.212 -5.967 -4.212 -2.834 -1.296 RESID 54 (A): -2.211 0.057 -3.867 -3.974 0.121 -0.630 RESID 55 (W): -9.131 -0.043 -0.239 -4.368 -4.412 -0.937 RESID 56 (T): 3.970 -0.047 -3.558 -2.738 -1.843 -0.361 RESID 57 (A): 4.969 -0.762 -1.480 -1.862 -3.816 -1.288 RESID 58 (Q): 1.898 0.410 -4.719 -1.700 -3.190 0.081 RESID 59 (S): -5.422 -0.236 -2.283 -4.770 -0.164 -0.914 RESID 60 (N): 5.118 -0.083 -2.672 -6.221 -3.442 -0.122 RESID 61 (S): 3.906 0.102 -3.913 -2.279 -3.184 -1.002 RESID 62 (A): -0.064 0.141 -2.460 -3.417 -3.300 0.368 RESID 63 (K): 1.194 0.294 -2.392 -3.964 -1.978 0.213 RESID 64 (E): -0.205 0.633 ----- -4.252 -3.126 -0.410 RESID 65 (W): -4.748 0.105 -3.879 -2.359 -2.956 0.981 RESID 66 (L): -3.339 -0.199 -3.044 -2.525 -1.921 -1.235 RESID 67 (Q): 1.978 0.603 -3.170 -2.607 -1.229 0.908 RESID 68 (V): 1.281 -0.190 -2.931 -2.044 0.134 0.566 RESID 69 (D): -2.369 -0.482 -2.017 -5.001 -3.243 -0.300 RESID 70 (L): -0.623 -0.468 -1.726 -1.246 -4.179 0.605 RESID 71 (G): 5.933 ----- -6.292 -3.816 ----- 0.965 RESID 72 (T): -3.028 -0.187 -5.153 -5.089 -2.804 -0.591 RESID 73 (Q): 0.612 -0.171 -1.593 -3.094 -1.731 -0.163 RESID 74 (R): 1.477 -0.133 -4.247 -3.645 -2.666 0.328 RESID 75 (Q): -1.749 -0.128 -3.799 -2.347 -2.636 -0.070 RESID 76 (V): 8.178 -0.436 -2.907 0.046 -3.615 0.364 RESID 77 (T): -5.056 -0.545 -1.411 -3.128 -2.196 0.121 RESID 78 (G): 0.935 ----- -2.900 -2.653 ----- -0.047 RESID 79 (I): 0.042 -0.375 -5.081 -2.157 -2.568 -0.624 RESID 80 (I): 3.307 0.469 -0.592 -2.788 -3.937 -0.509 RESID 81 (T): -10.153 0.179 -1.447 -2.691 -0.780 -0.436 RESID 82 (Q): 0.342 -0.027 -1.050 -2.939 -0.157 0.417 RESID 83 (G): 2.855 ----- -2.841 -2.078 ----- 0.197 RESID 84 (A): -1.364 -0.069 -3.983 -0.539 -3.821 0.950 RESID 85 (R): -1.881 0.556 -3.131 -2.955 -1.153 -0.133 RESID 86 (D): 3.042 0.329 -2.421 -2.552 -1.516 -0.313 RESID 87 (F): 7.260 -0.348 -3.665 -1.005 -3.649 1.308 RESID 88 (G): -6.203 ----- -5.670 -2.805 ----- -0.281 RESID 89 (H): -3.064 -0.028 -2.929 -1.633 -1.782 0.018 RESID 90 (I): -1.291 0.153 -2.762 -3.056 -2.345 1.375 RESID 91 (Q): 1.111 0.713 -3.720 -2.865 -3.041 0.283 RESID 92 (Y): -0.327 0.195 -2.945 -3.531 -3.624 -0.906 RESID 93 (V): 0.754 0.031 -3.074 -0.755 -3.765 1.667 RESID 94 (A): 6.310 0.199 -1.337 -2.281 -3.500 0.126 RESID 95 (S): -4.572 0.144 -2.633 -3.006 -1.614 0.116 RESID 96 (Y): -2.701 0.257 -4.092 -0.895 -3.231 -0.563 RESID 97 (K): -1.951 0.509 -2.392 -3.051 -0.469 0.811 RESID 98 (V): -3.723 0.828 -3.775 -2.857 0.087 1.113 RESID 99 (A): -3.302 0.303 -2.788 -3.266 -0.897 0.314 RESID 100 (H): -3.734 1.144 -3.609 -2.905 -3.079 0.319 RESID 101 (S): -5.431 -0.741 -2.612 -2.388 -3.699 -0.137 RESID 102 (D): -0.009 0.346 -3.188 -2.870 -1.853 -0.028 RESID 103 (D): 0.221 -0.041 -2.855 -4.203 -3.418 -0.615 RESID 104 (G): 4.744 ----- -5.566 -4.593 ----- -0.355 RESID 105 (V): 4.024 -0.486 -2.515 -3.069 -0.451 -0.112 RESID 106 (Q): 0.030 0.147 -1.351 -3.241 -1.859 0.852 RESID 107 (W): 2.494 -0.623 -4.181 0.630 -0.275 0.666 RESID 108 (T): 0.015 -0.333 -3.934 -2.919 -1.394 -0.026 RESID 109 (V): 2.934 -0.251 -2.106 -0.085 -3.955 0.334 RESID 110 (Y): 8.531 -0.791 -2.645 0.815 -2.070 0.569 RESID 111 (E): 8.505 -0.084 -3.883 -3.908 -0.403 -0.731 RESID 112 (E): -1.844 -0.127 -2.694 -3.497 0.824 -0.644 RESID 113 (Q): 1.465 -0.775 -1.796 -1.462 -5.276 1.423 RESID 114 (G): -5.721 ----- -2.828 -3.902 ----- -0.215 RESID 115 (S): -1.064 0.156 -3.347 -3.644 -1.336 -0.631 RESID 116 (S): 1.564 -0.236 -3.564 -2.527 -2.776 0.496 RESID 117 (K): 1.846 -0.273 -5.027 -2.441 -0.604 -0.080 RESID 118 (V): 12.505 0.260 -2.288 -4.790 -3.706 1.034 RESID 119 (F): 10.032 -0.803 -0.737 -1.107 -7.002 0.815 RESID 120 (Q): -0.095 -0.842 -3.356 -0.906 -5.085 0.479 RESID 121 (G): 3.456 ----- -3.942 -3.508 ----- -0.053 RESID 122 (N): 2.941 -0.701 -4.996 0.890 -0.748 -0.239 RESID 123 (L): -6.708 0.501 -2.909 -2.548 -0.460 0.002 RESID 124 (D): -2.909 -0.804 -4.324 -3.479 -6.399 -0.655 RESID 125 (N): -15.247 0.002 -5.566 -3.246 -3.544 -0.221 RESID 126 (N): -4.543 0.645 -0.549 -4.061 1.726 -0.659 RESID 127 (S): 3.887 -0.355 -2.608 -2.222 -5.075 1.328 RESID 128 (H): 2.401 -0.917 -0.255 -1.802 -1.401 0.353 RESID 129 (K): -1.036 0.449 -2.997 -4.080 -3.726 -0.188 RESID 130 (K): 14.832 0.563 -2.969 -4.570 -3.050 0.727 RESID 131 (N): 8.267 0.099 -2.766 -4.057 -1.705 0.990 RESID 132 (I): -0.580 -0.130 -0.806 -4.660 -3.602 0.232 RESID 133 (F): -2.218 0.053 -2.592 -3.191 -4.348 -0.478 RESID 134 (E): -0.018 0.013 -1.806 -1.827 -2.812 0.070 RESID 135 (K): -1.977 0.193 ----- -3.136 -3.391 -0.021 RESID 136 (P): ----- -1.030 -4.064 -1.420 -1.820 ----- RESID 137 (F): -7.863 0.226 -4.415 -7.210 -4.722 -1.622 RESID 138 (M): -6.222 0.596 -1.404 -5.927 -3.058 0.096 RESID 139 (A): -2.731 0.043 -2.722 -2.090 -1.190 0.365 RESID 140 (R): -2.360 0.009 -5.294 -2.008 -4.486 -1.408 RESID 141 (Y): -5.439 0.318 0.750 -4.631 -1.557 0.487 RESID 142 (V): -0.818 0.864 -1.381 -0.810 -1.257 0.640 RESID 143 (R): 0.347 0.870 -1.389 -1.914 -0.811 1.221 RESID 144 (V): 1.354 -0.858 -1.736 -0.085 -5.488 -0.146 RESID 145 (L): 3.130 -0.984 ----- -3.190 -7.542 0.306 RESID 146 (P): ----- -0.368 -3.432 -1.785 -2.351 ----- RESID 147 (V): 7.818 -0.325 -4.104 -1.156 -2.660 0.355 RESID 148 (S): -6.657 -1.059 -1.638 -3.177 -1.146 -0.113 RESID 149 (W): -6.227 0.239 -4.278 -2.145 -3.152 -0.368 RESID 150 (H): 0.054 -0.232 -2.541 -3.116 -5.054 0.373 RESID 151 (N): -0.725 -0.328 -1.840 -0.119 -4.567 -0.152 RESID 152 (R): 1.993 -0.406 -3.925 -3.497 0.116 0.438 RESID 153 (I): -8.625 -0.699 -5.044 -3.462 -2.157 -2.087 RESID 154 (T): 4.972 0.479 -3.232 -3.433 0.638 -1.903 RESID 155 (L): 1.209 -1.667 -1.316 -2.220 2.670 0.509 RESID 156 (R): 3.650 -1.041 -2.151 -1.236 1.004 -0.051 RESID 157 (L): -1.118 0.537 -3.575 -2.231 2.187 -0.728 RESID 158 (E): -3.615 -0.350 -3.236 -2.454 0.004 -0.123 RESID 159 (L): 5.629 0.154 -4.295 -3.362 0.681 0.722 RESID 160 (L): -1.154 -0.189 -2.931 -4.479 -3.259 -1.106 RESID 161 (G): 0.220 ----- -4.164 0.698 ----- 0.708 RESID 162 (C): -3.544 0.105 -3.744 -6.452 10.893 0.023 RESID 163 (L): 4.608 0.315 -2.099 -3.629 0.079 0.015 DATA CS_STAT_INFO N RMS: 4.607 ppm Count: 148 Average Difference: -0.205 +/- 4.618 ppm DATA CS_STAT_INFO HA RMS: 0.534 ppm Count: 169 Average Difference: 0.101 +/- 0.525 ppm DATA CS_STAT_INFO C RMS: 3.193 ppm Count: 148 Average Difference: 2.858 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 3.171 ppm Count: 155 Average Difference: 2.746 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 3.302 ppm Count: 141 Average Difference: 2.158 +/- 2.509 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 148 Average Difference: -0.014 +/- 0.725 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.591 -0.251 RESID 3 (S): C 172.158 172.158 172.892 -0.734 RESID 3 (S): CA 55.596 55.596 58.361 -2.765 RESID 3 (S): CB 61.140 61.140 65.335 -4.195 RESID 4 (G): N 110.700 110.700 110.810 -0.110 RESID 4 (G): C 171.344 171.344 173.596 -2.252 RESID 4 (G): CA 42.540 42.540 45.699 -3.159 RESID 4 (G): H 8.419 8.419 8.370 0.049 RESID 5 (H): N 118.750 118.750 121.464 -2.714 RESID 5 (H): HA 4.496 4.496 4.552 -0.056 RESID 5 (H): C 173.122 173.122 175.214 -2.092 RESID 5 (H): CA 53.449 53.449 56.166 -2.717 RESID 5 (H): CB 27.900 27.900 30.898 -2.998 RESID 5 (H): H 8.310 8.310 8.189 0.121 RESID 6 (G): N 110.625 110.625 109.579 1.046 RESID 6 (G): C 171.322 171.322 173.193 -1.871 RESID 6 (G): CA 42.572 42.572 44.277 -1.705 RESID 6 (G): H 8.414 8.414 8.350 0.064 RESID 7 (C): N 118.533 118.533 120.651 -2.118 RESID 7 (C): HA 4.569 4.569 4.798 -0.229 RESID 7 (C): C 171.313 171.313 174.984 -3.671 RESID 7 (C): CA 53.315 53.315 57.921 -4.606 RESID 7 (C): CB 42.748 42.748 30.083 12.665 RESID 7 (C): H 8.322 8.322 8.312 0.010 RESID 8 (S): N 118.750 118.750 113.842 4.908 RESID 8 (S): HA 4.120 4.120 4.157 -0.037 RESID 8 (S): C 170.189 170.189 173.903 -3.714 RESID 8 (S): CA 54.031 54.031 59.018 -4.987 RESID 8 (S): CB 60.184 60.184 61.930 -1.746 RESID 8 (S): H 8.726 8.726 8.559 0.167 RESID 9 (E): N 122.438 122.438 120.792 1.646 RESID 9 (E): HA 4.389 4.389 4.795 -0.406 RESID 9 (E): CA 50.860 50.860 53.585 -2.725 RESID 9 (E): CB 27.660 27.660 30.629 -2.969 RESID 9 (E): H 8.372 8.372 8.410 -0.038 RESID 10 (P): HA 4.560 4.560 4.365 0.195 RESID 10 (P): C 175.797 175.797 176.962 -1.165 RESID 10 (P): CA 59.984 59.984 65.779 -5.795 RESID 10 (P): CB 30.041 30.041 32.494 -2.453 RESID 11 (L): N 121.877 121.877 113.977 7.900 RESID 11 (L): HA 4.169 4.169 4.593 -0.424 RESID 11 (L): C 173.756 173.756 176.598 -2.842 RESID 11 (L): CA 52.713 52.713 56.723 -4.010 RESID 11 (L): CB 39.091 39.091 41.824 -2.733 RESID 11 (L): H 8.798 8.798 8.066 0.732 RESID 12 (G): N 102.751 102.751 107.762 -5.011 RESID 12 (G): C 172.634 172.634 174.748 -2.114 RESID 12 (G): CA 43.997 43.997 45.199 -1.202 RESID 12 (G): H 7.048 7.048 8.361 -1.313 RESID 13 (L): N 124.313 124.313 118.926 5.387 RESID 13 (L): HA 4.287 4.287 4.622 -0.335 RESID 13 (L): C 177.327 177.327 177.004 0.323 RESID 13 (L): CA 54.623 54.623 55.417 -0.794 RESID 13 (L): CB 37.747 37.747 42.754 -5.007 RESID 13 (L): H 9.924 9.924 7.815 2.109 RESID 14 (K): N 122.116 122.116 121.389 0.727 RESID 14 (K): HA 3.884 3.884 4.321 -0.437 RESID 14 (K): C 175.020 175.020 177.105 -2.085 RESID 14 (K): CA 57.131 57.131 58.101 -0.970 RESID 14 (K): CB 30.178 30.178 33.053 -2.875 RESID 14 (K): H 9.345 9.345 8.035 1.310 RESID 15 (N): N 112.751 112.751 115.072 -2.321 RESID 15 (N): HA 4.491 4.491 4.800 -0.309 RESID 15 (N): C 172.704 172.704 176.427 -3.723 RESID 15 (N): CA 48.998 48.998 53.327 -4.329 RESID 15 (N): CB 34.622 34.622 39.710 -5.088 RESID 15 (N): H 8.443 8.443 8.470 -0.027 RESID 16 (N): N 109.313 109.313 118.799 -9.486 RESID 16 (N): HA 4.188 4.188 4.542 -0.354 RESID 16 (N): C 171.562 171.562 174.747 -3.185 RESID 16 (N): CA 49.103 49.103 54.600 -5.497 RESID 16 (N): CB 34.622 34.622 38.681 -4.059 RESID 16 (N): H 7.294 7.294 8.613 -1.319 RESID 17 (T): N 112.438 112.438 107.575 4.863 RESID 17 (T): HA 4.084 4.084 4.178 -0.094 RESID 17 (T): C 174.861 174.861 174.081 0.780 RESID 17 (T): CA 62.123 62.123 62.410 -0.287 RESID 17 (T): CB 66.498 66.498 67.288 -0.790 RESID 17 (T): H 8.265 8.265 7.909 0.356 RESID 18 (I): N 124.313 124.313 121.486 2.827 RESID 18 (I): HA 4.187 4.187 3.925 0.262 RESID 18 (I): CA 54.910 54.910 61.048 -6.138 RESID 18 (I): CB 34.970 34.970 37.989 -3.019 RESID 18 (I): H 7.719 7.719 8.248 -0.529 RESID 19 (P): HA 4.488 4.488 4.345 0.143 RESID 19 (P): C 174.187 174.187 175.987 -1.800 RESID 19 (P): CA 59.682 59.682 63.940 -4.258 RESID 19 (P): CB 30.300 30.300 32.137 -1.837 RESID 20 (D): N 120.875 120.875 110.057 10.818 RESID 20 (D): HA 4.014 4.014 4.055 -0.041 RESID 20 (D): C 175.085 175.085 175.528 -0.443 RESID 20 (D): CA 55.248 55.248 53.687 1.561 RESID 20 (D): CB 37.747 37.747 38.822 -1.075 RESID 20 (D): H 8.634 8.634 8.242 0.392 RESID 21 (S): N 110.286 110.286 116.912 -6.626 RESID 21 (S): HA 4.066 4.066 4.280 -0.214 RESID 21 (S): C 173.079 173.079 174.199 -1.120 RESID 21 (S): CA 57.230 57.230 58.654 -1.424 RESID 21 (S): CB 59.603 59.603 61.078 -1.475 RESID 21 (S): H 8.031 8.031 8.253 -0.222 RESID 22 (Q): N 119.938 119.938 117.992 1.946 RESID 22 (Q): HA 4.364 4.364 4.917 -0.553 RESID 22 (Q): C 172.098 172.098 175.705 -3.607 RESID 22 (Q): CA 53.998 53.998 55.450 -1.452 RESID 22 (Q): CB 26.110 26.110 29.949 -3.839 RESID 22 (Q): H 7.678 7.678 8.286 -0.608 RESID 23 (M): N 121.500 121.500 120.548 0.952 RESID 23 (M): HA 5.302 5.302 4.563 0.739 RESID 23 (M): C 170.918 170.918 174.692 -3.774 RESID 23 (M): CA 52.871 52.871 55.263 -2.392 RESID 23 (M): CB 31.500 31.500 36.442 -4.942 RESID 23 (M): H 7.883 7.883 7.545 0.338 RESID 24 (S): N 115.858 115.858 112.620 3.238 RESID 24 (S): HA 4.623 4.623 4.460 0.163 RESID 24 (S): C 173.500 173.500 172.225 1.275 RESID 24 (S): CA 54.611 54.611 58.106 -3.495 RESID 24 (S): CB 63.620 63.620 64.451 -0.831 RESID 24 (S): H 9.217 9.217 8.336 0.881 RESID 25 (A): N 118.063 118.063 126.277 -8.214 RESID 25 (A): HA 4.480 4.480 4.705 -0.225 RESID 25 (A): C 173.750 173.750 177.425 -3.675 RESID 25 (A): CA 48.998 48.998 49.732 -0.734 RESID 25 (A): CB 22.121 22.121 21.062 1.059 RESID 25 (A): H 8.414 8.414 7.849 0.565 RESID 26 (S): N 115.209 115.209 116.062 -0.853 RESID 26 (S): HA 5.650 5.650 4.119 1.531 RESID 26 (S): C 172.409 172.409 173.832 -1.423 RESID 26 (S): CA 57.180 57.180 61.133 -3.953 RESID 26 (S): CB 63.080 63.080 63.120 -0.040 RESID 26 (S): H 7.323 7.323 8.611 -1.288 RESID 27 (S): N 112.444 112.444 110.191 2.253 RESID 27 (S): HA 4.492 4.492 4.964 -0.472 RESID 27 (S): C 169.771 169.771 172.750 -2.979 RESID 27 (S): CA 55.860 55.860 57.584 -1.724 RESID 27 (S): CB 61.049 61.049 65.222 -4.173 RESID 27 (S): H 7.521 7.521 7.872 -0.351 RESID 28 (S): N 111.275 111.275 117.984 -6.709 RESID 28 (S): HA 5.231 5.231 5.087 0.144 RESID 28 (S): C 169.778 169.778 176.098 -6.320 RESID 28 (S): CA 55.940 55.940 55.738 0.202 RESID 28 (S): CB 63.580 63.580 65.957 -2.377 RESID 28 (S): H 8.603 8.603 8.592 0.011 RESID 29 (Y): N 126.113 126.113 122.942 3.171 RESID 29 (Y): HA 4.126 4.126 4.200 -0.074 RESID 29 (Y): C 170.819 170.819 176.338 -5.519 RESID 29 (Y): CA 55.030 55.030 60.109 -5.079 RESID 29 (Y): CB 37.430 37.430 38.598 -1.168 RESID 29 (Y): H 8.348 8.348 8.204 0.144 RESID 30 (K): N 126.567 126.567 121.176 5.391 RESID 30 (K): HA 4.297 4.297 3.936 0.361 RESID 30 (K): CA 51.700 51.700 57.390 -5.690 RESID 30 (K): CB 30.900 30.900 32.360 -1.460 RESID 30 (K): H 7.681 7.681 7.760 -0.079 RESID 36 (A): HA 4.179 4.179 4.181 -0.002 RESID 36 (A): C 175.027 175.027 176.592 -1.565 RESID 36 (A): CA 50.873 50.873 52.339 -1.466 RESID 36 (A): CB 15.871 15.871 19.330 -3.459 RESID 37 (F): N 117.750 117.750 111.268 6.482 RESID 37 (F): HA 4.683 4.683 4.670 0.013 RESID 37 (F): C 171.796 171.796 174.712 -2.916 RESID 37 (F): CA 52.425 52.425 57.196 -4.771 RESID 37 (F): CB 36.420 36.420 39.033 -2.613 RESID 37 (F): H 7.773 7.773 7.601 0.172 RESID 38 (G): N 103.376 103.376 107.736 -4.360 RESID 38 (G): C 170.875 170.875 174.060 -3.185 RESID 38 (G): CA 42.122 42.122 43.965 -1.843 RESID 38 (G): H 6.889 6.889 8.069 -1.180 RESID 39 (W): N 120.563 120.563 118.808 1.755 RESID 39 (W): HA 4.493 4.493 4.460 0.033 RESID 39 (W): CA 53.373 53.373 54.613 -1.240 RESID 39 (W): CB 27.747 27.747 29.239 -1.492 RESID 39 (W): H 8.014 8.014 7.093 0.921 RESID 41 (P): HA 4.095 4.095 4.589 -0.494 RESID 41 (P): C 175.123 175.123 175.599 -0.476 RESID 41 (P): CA 62.474 62.474 62.508 -0.034 RESID 41 (P): CB 28.530 28.530 32.298 -3.768 RESID 42 (H): N 107.438 107.438 112.117 -4.679 RESID 42 (H): HA 5.363 5.363 4.271 1.092 RESID 42 (H): C 172.797 172.797 174.714 -1.917 RESID 42 (H): CA 54.623 54.623 56.229 -1.606 RESID 42 (H): CB 26.496 26.496 27.274 -0.778 RESID 42 (H): H 7.095 7.095 8.359 -1.264 RESID 43 (L): N 119.077 119.077 118.176 0.901 RESID 43 (L): HA 4.124 4.124 4.573 -0.449 RESID 43 (L): C 177.068 177.068 177.458 -0.390 RESID 43 (L): CA 51.500 51.500 55.456 -3.956 RESID 43 (L): CB 38.010 38.010 42.573 -4.563 RESID 43 (L): H 7.362 7.362 8.309 -0.947 RESID 44 (G): N 109.626 109.626 106.946 2.680 RESID 44 (G): C 171.943 171.943 174.419 -2.476 RESID 44 (G): CA 46.497 46.497 44.835 1.662 RESID 44 (G): H 8.259 8.259 8.532 -0.273 RESID 45 (R): N 123.688 123.688 117.921 5.767 RESID 45 (R): HA 4.648 4.648 4.063 0.585 RESID 45 (R): C 172.685 172.685 176.229 -3.544 RESID 45 (R): CA 51.878 51.878 58.350 -6.472 RESID 45 (R): CB 31.146 31.146 30.026 1.120 RESID 45 (R): H 8.346 8.346 7.850 0.496 RESID 46 (L): N 125.010 125.010 114.494 10.516 RESID 46 (L): HA 3.546 3.546 4.323 -0.777 RESID 46 (L): C 172.320 172.320 175.653 -3.333 RESID 46 (L): CA 53.212 53.212 55.932 -2.720 RESID 46 (L): CB 41.790 41.790 42.720 -0.930 RESID 46 (L): H 7.469 7.469 7.886 -0.417 RESID 47 (D): N 119.625 119.625 120.812 -1.187 RESID 47 (D): HA 4.250 4.250 4.735 -0.485 RESID 47 (D): C 173.206 173.206 175.384 -2.178 RESID 47 (D): CA 53.373 53.373 52.926 0.447 RESID 47 (D): CB 36.496 36.496 40.451 -3.955 RESID 47 (D): H 10.297 10.297 8.422 1.875 RESID 48 (N): N 119.313 119.313 118.282 1.031 RESID 48 (N): HA 4.606 4.606 4.517 0.089 RESID 48 (N): C 173.770 173.770 174.778 -1.008 RESID 48 (N): CA 52.123 52.123 53.788 -1.665 RESID 48 (N): CB 34.622 34.622 39.066 -4.444 RESID 48 (N): H 8.217 8.217 7.796 0.421 RESID 49 (Q): N 124.313 124.313 121.286 3.027 RESID 49 (Q): HA 4.638 4.638 4.400 0.238 RESID 49 (Q): C 172.453 172.453 176.847 -4.394 RESID 49 (Q): CA 51.498 51.498 54.958 -3.459 RESID 49 (Q): CB 28.997 28.997 30.022 -1.025 RESID 49 (Q): H 8.295 8.295 8.358 -0.063 RESID 50 (G): N 108.063 108.063 109.835 -1.772 RESID 50 (G): C 169.975 169.975 174.494 -4.519 RESID 50 (G): CA 40.872 40.872 45.937 -5.065 RESID 50 (G): H 8.043 8.043 8.597 -0.554 RESID 51 (K): N 119.219 119.219 119.335 -0.116 RESID 51 (K): HA 3.785 3.785 4.338 -0.553 RESID 51 (K): C 174.102 174.102 177.414 -3.312 RESID 51 (K): CA 56.329 56.329 57.054 -0.725 RESID 51 (K): CB 29.670 29.670 32.296 -2.626 RESID 51 (K): H 8.073 8.073 7.998 0.075 RESID 52 (I): N 116.500 116.500 122.276 -5.776 RESID 52 (I): HA 2.700 2.700 3.708 -1.008 RESID 52 (I): C 173.399 173.399 175.885 -2.486 RESID 52 (I): CA 58.373 58.373 63.803 -5.430 RESID 52 (I): CB 33.997 33.997 38.319 -4.322 RESID 52 (I): H 7.254 7.254 8.129 -0.875 RESID 53 (N): N 124.000 124.000 113.937 10.063 RESID 53 (N): HA 4.414 4.414 4.482 -0.068 RESID 53 (N): C 167.748 167.748 173.453 -5.705 RESID 53 (N): CA 49.623 49.623 54.109 -4.486 RESID 53 (N): CB 35.247 35.247 37.041 -1.794 RESID 53 (N): H 7.006 7.006 8.629 -1.623 RESID 54 (A): N 115.563 115.563 118.033 -2.470 RESID 54 (A): HA 4.543 4.543 4.409 0.134 RESID 54 (A): C 171.262 171.262 175.103 -3.841 RESID 54 (A): CA 47.747 47.747 51.291 -3.544 RESID 54 (A): CB 20.871 20.871 21.733 -0.862 RESID 54 (A): H 6.848 6.848 7.389 -0.541 RESID 55 (W): N 116.500 116.500 124.767 -8.267 RESID 55 (W): HA 4.780 4.780 4.798 -0.018 RESID 55 (W): C 174.076 174.076 174.799 -0.723 RESID 55 (W): CA 53.373 53.373 57.574 -4.201 RESID 55 (W): CB 26.496 26.496 30.920 -4.424 RESID 55 (W): H 7.579 7.579 8.390 -0.811 RESID 56 (T): N 124.938 124.938 122.537 2.401 RESID 56 (T): HA 4.751 4.751 4.911 -0.160 RESID 56 (T): C 169.682 169.682 172.965 -3.283 RESID 56 (T): CA 56.498 56.498 59.541 -3.043 RESID 56 (T): CB 69.624 69.624 70.998 -1.374 RESID 56 (T): H 7.493 7.493 7.731 -0.237 RESID 57 (A): N 126.813 126.813 121.893 4.920 RESID 57 (A): HA 3.680 3.680 4.175 -0.495 RESID 57 (A): C 175.139 175.139 177.131 -1.992 RESID 57 (A): CA 48.373 48.373 49.937 -1.564 RESID 57 (A): CB 16.496 16.496 20.066 -3.570 RESID 57 (A): H 6.501 6.501 7.736 -1.235 RESID 58 (Q): N 121.188 121.188 120.711 0.477 RESID 58 (Q): HA 4.639 4.639 4.359 0.280 RESID 58 (Q): C 172.093 172.093 176.569 -4.476 RESID 58 (Q): CA 56.720 56.720 58.699 -1.979 RESID 58 (Q): CB 26.140 26.140 29.481 -3.341 RESID 58 (Q): H 8.608 8.608 8.390 0.218 RESID 59 (S): N 109.483 109.483 112.049 -2.566 RESID 59 (S): HA 4.285 4.285 4.489 -0.204 RESID 59 (S): C 171.207 171.207 173.408 -2.201 RESID 59 (S): CA 52.930 52.930 57.718 -4.788 RESID 59 (S): CB 63.130 63.130 64.159 -1.029 RESID 59 (S): H 6.743 6.743 8.140 -1.397 RESID 60 (N): N 119.313 119.313 116.412 2.901 RESID 60 (N): HA 3.983 3.983 4.115 -0.132 RESID 60 (N): C 170.818 170.818 174.474 -3.656 RESID 60 (N): CA 47.747 47.747 53.713 -5.966 RESID 60 (N): CB 33.997 33.997 36.040 -2.043 RESID 60 (N): H 8.145 8.145 7.963 0.182 RESID 61 (S): N 117.331 117.331 113.918 3.413 RESID 61 (S): HA 4.581 4.581 4.548 0.033 RESID 61 (S): C 169.688 169.688 174.207 -4.519 RESID 61 (S): CA 54.030 54.030 57.737 -3.707 RESID 61 (S): CB 62.306 62.306 63.798 -1.492 RESID 61 (S): H 6.349 6.349 8.464 -2.115 RESID 62 (A): N 123.063 123.063 124.240 -1.177 RESID 62 (A): HA 4.625 4.625 3.747 0.878 RESID 62 (A): C 175.129 175.129 177.055 -1.926 RESID 62 (A): CA 50.248 50.248 54.710 -4.462 RESID 62 (A): CB 15.871 15.871 16.444 -0.573 RESID 62 (A): H 8.812 8.812 7.935 0.877 RESID 63 (K): N 117.895 117.895 119.402 -1.507 RESID 63 (K): HA 4.467 4.467 4.115 0.352 RESID 63 (K): C 173.977 173.977 176.646 -2.669 RESID 63 (K): CA 53.351 53.351 58.077 -4.726 RESID 63 (K): CB 29.777 29.777 31.937 -2.160 RESID 63 (K): H 8.107 8.107 8.173 -0.066 RESID 64 (E): N 119.625 119.625 120.628 -1.003 RESID 64 (E): HA 4.350 4.350 3.691 0.659 RESID 64 (E): CA 52.410 52.410 57.010 -4.600 RESID 64 (E): CB 27.230 27.230 29.710 -2.480 RESID 64 (E): H 7.389 7.389 7.783 -0.394 RESID 65 (W): N 111.188 111.188 117.907 -6.719 RESID 65 (W): HA 5.004 5.004 5.082 -0.078 RESID 65 (W): C 169.955 169.955 173.486 -3.531 RESID 65 (W): CA 53.373 53.373 54.699 -1.326 RESID 65 (W): CB 28.372 28.372 31.883 -3.511 RESID 65 (W): H 8.747 8.747 7.506 1.241 RESID 66 (L): N 119.000 119.000 123.182 -4.182 RESID 66 (L): HA 4.184 4.184 4.600 -0.416 RESID 66 (L): C 171.627 171.627 174.725 -3.098 RESID 66 (L): CA 50.880 50.880 53.364 -2.484 RESID 66 (L): CB 42.040 42.040 44.337 -2.297 RESID 66 (L): H 7.322 7.322 8.502 -1.180 RESID 67 (Q): N 126.813 126.813 124.841 1.972 RESID 67 (Q): HA 5.473 5.473 4.570 0.903 RESID 67 (Q): C 170.955 170.955 174.084 -3.129 RESID 67 (Q): CA 51.498 51.498 54.208 -2.710 RESID 67 (Q): CB 31.450 31.450 32.687 -1.236 RESID 67 (Q): H 9.649 9.649 8.472 1.177 RESID 68 (V): N 123.688 123.688 121.400 2.288 RESID 68 (V): HA 4.553 4.553 4.366 0.187 RESID 68 (V): C 171.409 171.409 174.654 -3.245 RESID 68 (V): CA 58.373 58.373 60.419 -2.046 RESID 68 (V): CB 33.372 33.372 32.252 1.120 RESID 68 (V): H 9.274 9.274 8.579 0.695 RESID 69 (D): N 125.563 125.563 126.789 -1.226 RESID 69 (D): HA 4.728 4.728 5.037 -0.309 RESID 69 (D): C 173.626 173.626 174.764 -1.138 RESID 69 (D): CA 49.523 49.523 53.507 -3.984 RESID 69 (D): CB 39.057 39.057 42.522 -3.465 RESID 69 (D): H 8.697 8.697 8.530 0.167 RESID 70 (L): N 124.313 124.313 124.044 0.269 RESID 70 (L): HA 3.995 3.995 4.523 -0.528 RESID 70 (L): C 176.284 176.284 177.956 -1.672 RESID 70 (L): CA 53.360 53.360 54.397 -1.036 RESID 70 (L): CB 38.995 38.995 43.778 -4.783 RESID 70 (L): H 9.392 9.392 8.581 0.811 RESID 71 (G): N 111.501 111.501 105.801 5.700 RESID 71 (G): C 169.373 169.373 175.520 -6.147 RESID 71 (G): CA 42.747 42.747 46.667 -3.920 RESID 71 (G): H 9.004 9.004 8.060 0.944 RESID 72 (T): N 112.126 112.126 113.181 -1.055 RESID 72 (T): HA 4.165 4.165 4.319 -0.154 RESID 72 (T): C 168.700 168.700 173.884 -5.184 RESID 72 (T): CA 56.498 56.498 61.452 -4.954 RESID 72 (T): CB 66.498 66.498 69.386 -2.888 RESID 72 (T): H 7.314 7.314 7.919 -0.605 RESID 73 (Q): N 120.250 120.250 120.051 0.199 RESID 73 (Q): HA 3.844 3.844 4.185 -0.341 RESID 73 (Q): C 172.891 172.891 174.553 -1.662 RESID 73 (Q): CA 53.998 53.998 56.922 -2.924 RESID 73 (Q): CB 26.496 26.496 27.788 -1.292 RESID 73 (Q): H 7.837 7.837 8.191 -0.354 RESID 74 (R): N 124.313 124.313 120.350 3.963 RESID 74 (R): HA 4.627 4.627 4.714 -0.087 RESID 74 (R): C 171.255 171.255 175.117 -3.862 RESID 74 (R): CA 50.248 50.248 53.602 -3.354 RESID 74 (R): CB 30.872 30.872 32.932 -2.060 RESID 74 (R): H 8.445 8.445 8.258 0.187 RESID 75 (Q): N 121.188 121.188 123.082 -1.894 RESID 75 (Q): HA 4.643 4.643 4.671 -0.028 RESID 75 (Q): C 171.250 171.250 175.730 -4.480 RESID 75 (Q): CA 53.141 53.141 55.747 -2.606 RESID 75 (Q): CB 26.549 26.549 29.543 -2.994 RESID 75 (Q): H 8.554 8.554 8.782 -0.228 RESID 76 (V): N 130.250 130.250 123.432 6.818 RESID 76 (V): HA 4.254 4.254 4.490 -0.236 RESID 76 (V): C 172.746 172.746 175.434 -2.688 RESID 76 (V): CA 60.248 60.248 61.297 -1.049 RESID 76 (V): CB 28.997 28.997 31.909 -2.912 RESID 76 (V): H 8.880 8.880 8.978 -0.098 RESID 77 (T): N 113.376 113.376 118.060 -4.684 RESID 77 (T): HA 4.386 4.386 4.673 -0.287 RESID 77 (T): C 172.844 172.844 173.841 -0.997 RESID 77 (T): CA 58.373 58.373 61.737 -3.364 RESID 77 (T): CB 67.748 67.748 69.526 -1.778 RESID 77 (T): H 9.274 9.274 9.152 0.122 RESID 78 (G): N 110.563 110.563 107.969 2.594 RESID 78 (G): C 168.437 168.437 171.903 -3.466 RESID 78 (G): CA 43.372 43.372 45.564 -2.192 RESID 78 (G): H 7.637 7.637 7.591 0.046 RESID 79 (I): N 117.729 117.729 115.319 2.410 RESID 79 (I): HA 4.807 4.807 4.918 -0.111 RESID 79 (I): C 168.322 168.322 173.293 -4.971 RESID 79 (I): CA 56.969 56.969 60.399 -3.430 RESID 79 (I): CB 39.529 39.529 42.302 -2.773 RESID 79 (I): H 8.401 8.401 8.737 -0.336 RESID 80 (I): N 124.625 124.625 123.374 1.251 RESID 80 (I): HA 5.065 5.065 4.630 0.435 RESID 80 (I): C 172.553 172.553 173.708 -1.155 RESID 80 (I): CA 57.123 57.123 59.661 -2.538 RESID 80 (I): CB 38.372 38.372 42.648 -4.276 RESID 80 (I): H 8.599 8.599 9.123 -0.524 RESID 81 (T): N 112.126 112.126 123.959 -11.833 RESID 81 (T): HA 5.563 5.563 5.435 0.128 RESID 81 (T): C 171.547 171.547 172.957 -1.410 RESID 81 (T): CA 57.123 57.123 60.871 -3.748 RESID 81 (T): CB 70.249 70.249 71.863 -1.614 RESID 81 (T): H 8.116 8.116 8.404 -0.288 RESID 82 (Q): N 124.313 124.313 124.496 -0.183 RESID 82 (Q): HA 4.738 4.738 4.698 0.040 RESID 82 (Q): C 173.459 173.459 174.204 -0.745 RESID 82 (Q): CA 51.840 51.840 54.639 -2.799 RESID 82 (Q): CB 33.430 33.430 33.909 -0.479 RESID 82 (Q): H 8.833 8.833 8.567 0.266 RESID 83 (G): N 112.703 112.703 109.401 3.302 RESID 83 (G): C 170.042 170.042 172.784 -2.742 RESID 83 (G): CA 41.939 41.939 43.789 -1.850 RESID 83 (G): H 8.898 8.898 8.356 0.542 RESID 84 (A): N 119.938 119.938 122.826 -2.888 RESID 84 (A): HA 4.619 4.619 4.742 -0.123 RESID 84 (A): C 171.587 171.587 175.640 -4.053 RESID 84 (A): CA 50.248 50.248 50.710 -0.462 RESID 84 (A): CB 18.371 18.371 22.173 -3.802 RESID 84 (A): H 9.176 9.176 8.277 0.899 RESID 85 (R): N 118.063 118.063 121.021 -2.958 RESID 85 (R): HA 5.149 5.149 4.660 0.489 RESID 85 (R): C 171.346 171.346 174.459 -3.113 RESID 85 (R): CA 52.123 52.123 54.927 -2.804 RESID 85 (R): CB 31.497 31.497 32.409 -0.912 RESID 85 (R): H 8.219 8.219 8.506 -0.287 RESID 86 (D): N 123.688 123.688 120.994 2.694 RESID 86 (D): HA 4.930 4.930 4.495 0.435 RESID 86 (D): C 173.298 173.298 175.746 -2.448 RESID 86 (D): CA 50.248 50.248 52.459 -2.212 RESID 86 (D): CB 39.622 39.622 41.296 -1.674 RESID 86 (D): H 8.325 8.325 8.587 -0.262 RESID 87 (F): N 125.563 125.563 118.848 6.715 RESID 87 (F): HA 3.917 3.917 4.258 -0.341 RESID 87 (F): C 172.922 172.922 176.391 -3.469 RESID 87 (F): CA 57.123 57.123 58.136 -1.013 RESID 87 (F): CB 33.997 33.997 36.949 -2.952 RESID 87 (F): H 8.835 8.835 7.799 1.036 RESID 88 (G): N 104.822 104.822 111.207 -6.385 RESID 88 (G): C 168.629 168.629 174.927 -6.298 RESID 88 (G): CA 42.480 42.480 45.372 -2.892 RESID 88 (G): H 8.333 8.333 8.623 -0.290 RESID 89 (H): N 119.318 119.318 121.503 -2.185 RESID 89 (H): HA 4.684 4.684 4.656 0.028 RESID 89 (H): C 171.863 171.863 175.216 -3.353 RESID 89 (H): CA 52.883 52.883 55.529 -2.646 RESID 89 (H): CB 27.840 27.840 29.797 -1.956 RESID 89 (H): H 8.020 8.020 8.138 -0.118 RESID 90 (I): N 119.318 119.318 121.522 -2.204 RESID 90 (I): HA 3.883 3.883 3.765 0.118 RESID 90 (I): C 172.641 172.641 175.464 -2.823 RESID 90 (I): CA 60.214 60.214 63.141 -2.927 RESID 90 (I): CB 35.531 35.531 37.783 -2.252 RESID 90 (I): H 9.123 9.123 7.817 1.306 RESID 91 (Q): N 126.188 126.188 124.831 1.357 RESID 91 (Q): HA 5.230 5.230 5.026 0.204 RESID 91 (Q): C 170.761 170.761 174.648 -3.887 RESID 91 (Q): CA 51.251 51.251 54.291 -3.041 RESID 91 (Q): CB 29.010 29.010 32.297 -3.287 RESID 91 (Q): H 8.569 8.569 8.352 0.217 RESID 92 (Y): N 114.001 114.001 121.168 -7.167 RESID 92 (Y): HA 5.207 5.207 4.861 0.346 RESID 92 (Y): C 170.556 170.556 173.307 -2.751 RESID 92 (Y): CA 53.998 53.998 58.221 -4.223 RESID 92 (Y): CB 35.872 35.872 41.962 -6.090 RESID 92 (Y): H 7.808 7.808 8.961 -1.153 RESID 93 (V): N 121.500 121.500 122.422 -0.922 RESID 93 (V): HA 4.291 4.291 4.114 0.177 RESID 93 (V): C 171.985 171.985 174.481 -2.496 RESID 93 (V): CA 61.498 61.498 61.573 -0.075 RESID 93 (V): CB 29.622 29.622 32.837 -3.215 RESID 93 (V): H 10.249 10.249 8.081 2.168 RESID 94 (A): N 133.375 133.375 127.498 5.877 RESID 94 (A): HA 5.049 5.049 4.650 0.399 RESID 94 (A): C 176.128 176.128 177.652 -1.524 RESID 94 (A): CA 49.623 49.623 52.084 -2.461 RESID 94 (A): CB 17.121 17.121 20.534 -3.413 RESID 94 (A): H 9.007 9.007 8.951 0.056 RESID 95 (S): N 113.404 113.404 117.761 -4.357 RESID 95 (S): HA 5.243 5.243 4.949 0.294 RESID 95 (S): C 170.956 170.956 173.469 -2.513 RESID 95 (S): CA 55.936 55.936 58.188 -2.252 RESID 95 (S): CB 61.880 61.880 62.988 -1.108 RESID 95 (S): H 8.130 8.130 7.997 0.133 RESID 96 (Y): N 117.750 117.750 120.394 -2.644 RESID 96 (Y): HA 5.427 5.427 5.062 0.365 RESID 96 (Y): C 169.423 169.423 173.866 -4.443 RESID 96 (Y): CA 54.735 54.735 56.447 -1.712 RESID 96 (Y): CB 37.570 37.570 41.381 -3.811 RESID 96 (Y): H 8.421 8.421 8.827 -0.406 RESID 97 (K): N 119.641 119.641 124.047 -4.406 RESID 97 (K): HA 5.311 5.311 4.574 0.737 RESID 97 (K): C 172.713 172.713 174.983 -2.270 RESID 97 (K): CA 52.245 52.245 55.091 -2.846 RESID 97 (K): CB 34.100 34.100 32.813 1.287 RESID 97 (K): H 9.256 9.256 8.620 0.636 RESID 98 (V): N 121.813 121.813 126.971 -5.158 RESID 98 (V): HA 5.063 5.063 4.612 0.451 RESID 98 (V): C 170.680 170.680 173.749 -3.069 RESID 98 (V): CA 58.998 58.998 60.732 -1.734 RESID 98 (V): CB 32.747 32.747 34.156 -1.409 RESID 98 (V): H 9.971 9.971 8.257 1.714 RESID 99 (A): N 126.813 126.813 130.939 -4.126 RESID 99 (A): HA 5.654 5.654 5.193 0.461 RESID 99 (A): C 173.000 173.000 175.536 -2.536 RESID 99 (A): CA 46.497 46.497 49.678 -3.181 RESID 99 (A): CB 21.496 21.496 22.526 -1.030 RESID 99 (A): H 9.149 9.149 9.214 -0.065 RESID 100 (H): N 116.813 116.813 120.208 -3.395 RESID 100 (H): HA 5.894 5.894 4.788 1.106 RESID 100 (H): C 170.442 170.442 174.048 -3.606 RESID 100 (H): CA 51.498 51.498 54.709 -3.211 RESID 100 (H): CB 30.872 30.872 33.429 -2.557 RESID 100 (H): H 9.177 9.177 8.795 0.382 RESID 101 (S): N 112.837 112.837 118.791 -5.954 RESID 101 (S): HA 4.716 4.716 5.481 -0.765 RESID 101 (S): C 171.390 171.390 174.184 -2.794 RESID 101 (S): CA 54.580 54.580 57.034 -2.454 RESID 101 (S): CB 61.560 61.560 66.078 -4.518 RESID 101 (S): H 8.715 8.715 8.651 0.064 RESID 102 (D): N 126.188 126.188 124.741 1.447 RESID 102 (D): HA 5.124 5.124 4.680 0.444 RESID 102 (D): C 173.389 173.389 176.347 -2.958 RESID 102 (D): CA 52.941 52.941 56.028 -3.087 RESID 102 (D): CB 39.625 39.625 41.238 -1.613 RESID 102 (D): H 9.113 9.113 8.775 0.338 RESID 103 (D): N 117.555 117.555 119.265 -1.710 RESID 103 (D): HA 4.685 4.685 4.655 0.030 RESID 103 (D): C 174.017 174.017 176.820 -2.803 RESID 103 (D): CA 50.520 50.520 54.576 -4.056 RESID 103 (D): CB 39.240 39.240 41.889 -2.648 RESID 103 (D): H 7.977 7.977 8.208 -0.231 RESID 104 (G): N 112.126 112.126 106.344 5.782 RESID 104 (G): C 169.676 169.676 175.011 -5.335 RESID 104 (G): CA 41.497 41.497 45.606 -4.109 RESID 104 (G): H 8.199 8.199 8.535 -0.336 RESID 105 (V): N 121.188 121.188 119.798 1.390 RESID 105 (V): HA 3.783 3.783 4.196 -0.413 RESID 105 (V): C 172.402 172.402 174.685 -2.283 RESID 105 (V): CA 60.873 60.873 63.115 -2.242 RESID 105 (V): CB 31.497 31.497 32.406 -0.908 RESID 105 (V): H 7.968 7.968 7.947 0.021 RESID 106 (Q): N 120.875 120.875 121.721 -0.846 RESID 106 (Q): HA 4.382 4.382 4.160 0.222 RESID 106 (Q): C 173.365 173.365 174.681 -1.316 RESID 106 (Q): CA 51.797 51.797 54.940 -3.143 RESID 106 (Q): CB 26.496 26.496 28.049 -1.553 RESID 106 (Q): H 8.891 8.891 7.978 0.913 RESID 107 (W): N 128.688 128.688 126.591 2.097 RESID 107 (W): HA 4.392 4.392 4.991 -0.599 RESID 107 (W): C 172.642 172.642 176.627 -3.985 RESID 107 (W): CA 54.623 54.623 53.768 0.855 RESID 107 (W): CB 28.997 28.997 28.730 0.267 RESID 107 (W): H 8.938 8.938 8.043 0.895 RESID 108 (T): N 121.500 121.500 121.653 -0.153 RESID 108 (T): HA 4.200 4.200 4.343 -0.143 RESID 108 (T): C 170.541 170.541 174.045 -3.504 RESID 108 (T): CA 58.998 58.998 62.424 -3.426 RESID 108 (T): CB 67.748 67.748 68.560 -0.812 RESID 108 (T): H 8.967 8.967 8.993 -0.026 RESID 109 (V): N 128.063 128.063 123.454 4.609 RESID 109 (V): HA 4.163 4.163 4.148 0.015 RESID 109 (V): C 173.011 173.011 175.138 -2.127 RESID 109 (V): CA 59.623 59.623 59.604 0.019 RESID 109 (V): CB 28.997 28.997 32.929 -3.932 RESID 109 (V): H 8.720 8.720 8.081 0.639 RESID 110 (Y): N 129.625 129.625 125.029 4.596 RESID 110 (Y): HA 4.134 4.134 4.375 -0.241 RESID 110 (Y): C 172.043 172.043 175.413 -3.370 RESID 110 (Y): CA 57.742 57.742 57.360 0.382 RESID 110 (Y): CB 36.040 36.040 36.252 -0.212 RESID 110 (Y): H 9.250 9.250 7.903 1.347 RESID 111 (E): N 128.688 128.688 123.177 5.511 RESID 111 (E): HA 4.582 4.582 4.285 0.297 RESID 111 (E): C 171.799 171.799 176.502 -4.703 RESID 111 (E): CA 51.498 51.498 57.279 -5.781 RESID 111 (E): CB 30.872 30.872 30.629 0.243 RESID 111 (E): H 7.531 7.531 8.215 -0.684 RESID 112 (E): N 116.640 116.640 121.053 -4.413 RESID 112 (E): HA 4.231 4.231 4.339 -0.108 RESID 112 (E): C 173.234 173.234 176.611 -3.377 RESID 112 (E): CA 53.373 53.373 57.796 -4.423 RESID 112 (E): CB 31.497 31.497 30.099 1.397 RESID 112 (E): H 8.032 8.032 8.745 -0.713 RESID 113 (Q): N 120.026 120.026 117.244 2.782 RESID 113 (Q): HA 3.805 3.805 4.535 -0.730 RESID 113 (Q): C 173.764 173.764 175.768 -2.004 RESID 113 (Q): CA 53.756 53.756 56.445 -2.689 RESID 113 (Q): CB 23.750 23.750 29.618 -5.868 RESID 113 (Q): H 9.371 9.371 8.269 1.102 RESID 114 (G): N 104.938 104.938 108.745 -3.807 RESID 114 (G): C 171.267 171.267 174.715 -3.448 RESID 114 (G): CA 42.747 42.747 45.646 -2.899 RESID 114 (G): H 8.749 8.749 8.376 0.373 RESID 115 (S): N 113.391 113.391 117.708 -4.317 RESID 115 (S): HA 4.689 4.689 4.604 0.085 RESID 115 (S): C 170.661 170.661 174.142 -3.481 RESID 115 (S): CA 53.998 53.998 57.735 -3.737 RESID 115 (S): CB 62.940 62.940 63.751 -0.811 RESID 115 (S): H 7.480 7.480 7.983 -0.503 RESID 116 (S): N 118.362 118.362 114.906 3.456 RESID 116 (S): HA 4.127 4.127 4.230 -0.103 RESID 116 (S): C 171.149 171.149 173.155 -2.006 RESID 116 (S): CA 56.520 56.520 58.598 -2.078 RESID 116 (S): CB 60.320 60.320 62.982 -2.662 RESID 116 (S): H 8.617 8.617 7.923 0.694 RESID 117 (K): N 127.630 127.630 120.717 6.913 RESID 117 (K): HA 4.115 4.115 4.479 -0.364 RESID 117 (K): C 171.604 171.604 177.001 -5.397 RESID 117 (K): CA 52.780 52.780 54.772 -1.992 RESID 117 (K): CB 31.100 31.100 34.018 -2.918 RESID 117 (K): H 8.393 8.393 7.881 0.512 RESID 118 (V): N 128.063 128.063 118.391 9.672 RESID 118 (V): HA 4.031 4.031 3.933 0.098 RESID 118 (V): C 173.267 173.267 175.231 -1.964 RESID 118 (V): CA 58.998 58.998 63.653 -4.655 RESID 118 (V): CB 27.747 27.747 32.426 -4.679 RESID 118 (V): H 8.486 8.486 8.201 0.285 RESID 119 (F): N 128.375 128.375 122.404 5.971 RESID 119 (F): HA 3.955 3.955 4.638 -0.683 RESID 119 (F): C 173.331 173.331 174.816 -1.485 RESID 119 (F): CA 55.873 55.873 56.661 -0.788 RESID 119 (F): CB 36.497 36.497 40.550 -4.053 RESID 119 (F): H 9.197 9.197 8.131 1.066 RESID 120 (Q): N 119.938 119.938 124.331 -4.393 RESID 120 (Q): HA 3.980 3.980 4.837 -0.857 RESID 120 (Q): C 172.287 172.287 174.684 -2.397 RESID 120 (Q): CA 53.373 53.373 54.397 -1.024 RESID 120 (Q): CB 25.871 25.871 30.328 -4.457 RESID 120 (Q): H 8.798 8.798 8.421 0.377 RESID 121 (G): N 112.751 112.751 110.294 2.457 RESID 121 (G): C 169.807 169.807 173.547 -3.740 RESID 121 (G): CA 40.872 40.872 44.139 -3.267 RESID 121 (G): H 7.969 7.969 8.316 -0.347 RESID 122 (N): N 119.938 119.938 116.704 3.234 RESID 122 (N): HA 4.297 4.297 5.042 -0.745 RESID 122 (N): C 169.146 169.146 174.556 -5.410 RESID 122 (N): CA 53.373 53.373 52.227 1.146 RESID 122 (N): CB 40.872 40.872 41.374 -0.502 RESID 122 (N): H 8.279 8.279 8.707 -0.428 RESID 123 (L): N 114.313 114.313 119.383 -5.070 RESID 123 (L): HA 3.848 3.848 4.636 -0.788 RESID 123 (L): C 172.092 172.092 175.298 -3.206 RESID 123 (L): CA 51.498 51.498 54.525 -3.027 RESID 123 (L): CB 41.497 41.497 41.778 -0.281 RESID 123 (L): H 8.416 8.416 8.398 0.018 RESID 124 (D): N 115.563 115.563 120.049 -4.486 RESID 124 (D): HA 3.976 3.976 4.795 -0.819 RESID 124 (D): C 171.626 171.626 175.799 -4.173 RESID 124 (D): CA 50.040 50.040 53.343 -3.303 RESID 124 (D): CB 37.480 37.480 43.079 -5.599 RESID 124 (D): H 6.768 6.768 7.862 -1.094 RESID 125 (N): N 106.813 106.813 120.880 -14.067 RESID 125 (N): HA 4.503 4.503 4.165 0.338 RESID 125 (N): C 170.395 170.395 175.100 -4.705 RESID 125 (N): CA 52.123 52.123 55.100 -2.977 RESID 125 (N): CB 35.247 35.247 38.642 -3.395 RESID 125 (N): H 8.638 8.638 8.695 -0.057 RESID 126 (N): N 113.376 113.376 117.693 -4.317 RESID 126 (N): HA 5.091 5.091 4.526 0.565 RESID 126 (N): C 174.859 174.859 175.695 -0.836 RESID 126 (N): CA 50.248 50.248 54.096 -3.848 RESID 126 (N): CB 39.622 39.622 38.022 1.601 RESID 126 (N): H 7.781 7.781 8.182 -0.401 RESID 127 (S): N 121.403 121.403 117.981 3.422 RESID 127 (S): HA 3.972 3.972 4.359 -0.387 RESID 127 (S): C 171.620 171.620 174.095 -2.475 RESID 127 (S): CA 57.630 57.630 58.327 -0.697 RESID 127 (S): CB 58.515 58.515 63.992 -5.477 RESID 127 (S): H 9.296 9.296 8.001 1.295 RESID 128 (H): N 123.065 123.065 119.754 3.311 RESID 128 (H): HA 4.528 4.528 5.662 -1.134 RESID 128 (H): C 173.986 173.986 174.529 -0.543 RESID 128 (H): CA 52.123 52.123 53.749 -1.626 RESID 128 (H): CB 29.622 29.622 30.784 -1.162 RESID 128 (H): H 9.011 9.011 8.816 0.195 RESID 129 (K): N 122.465 122.465 123.880 -1.415 RESID 129 (K): HA 4.717 4.717 4.223 0.494 RESID 129 (K): C 171.766 171.766 174.778 -3.012 RESID 129 (K): CA 52.172 52.172 56.610 -4.438 RESID 129 (K): CB 31.037 31.037 34.500 -3.463 RESID 129 (K): H 8.282 8.282 8.540 -0.258 RESID 130 (K): N 134.203 134.203 119.256 14.947 RESID 130 (K): HA 5.071 5.071 4.467 0.604 RESID 130 (K): C 172.047 172.047 174.949 -2.902 RESID 130 (K): CA 51.820 51.820 57.180 -5.360 RESID 130 (K): CB 31.150 31.150 34.528 -3.378 RESID 130 (K): H 9.318 9.318 8.408 0.910 RESID 131 (N): N 124.625 124.625 117.054 7.571 RESID 131 (N): HA 5.062 5.062 4.873 0.189 RESID 131 (N): C 169.738 169.738 172.937 -3.199 RESID 131 (N): CA 49.623 49.623 52.608 -2.985 RESID 131 (N): CB 40.247 40.247 40.935 -0.688 RESID 131 (N): H 9.109 9.109 8.405 0.704 RESID 132 (I): N 120.250 120.250 121.067 -0.817 RESID 132 (I): HA 4.181 4.181 4.295 -0.114 RESID 132 (I): C 173.527 173.527 175.674 -2.147 RESID 132 (I): CA 55.873 55.873 60.182 -4.309 RESID 132 (I): CB 36.497 36.497 40.882 -4.385 RESID 132 (I): H 8.528 8.528 8.257 0.271 RESID 133 (F): N 126.500 126.500 119.601 6.899 RESID 133 (F): HA 4.747 4.747 4.545 0.202 RESID 133 (F): C 173.046 173.046 174.421 -1.375 RESID 133 (F): CA 52.748 52.748 56.236 -3.488 RESID 133 (F): CB 34.622 34.622 36.930 -2.308 RESID 133 (F): H 7.928 7.928 8.534 -0.606 RESID 134 (E): N 125.250 125.250 123.883 1.367 RESID 134 (E): HA 4.067 4.067 4.182 -0.115 RESID 134 (E): C 174.143 174.143 175.781 -1.638 RESID 134 (E): CA 56.498 56.498 56.035 0.463 RESID 134 (E): CB 27.121 27.121 28.785 -1.664 RESID 134 (E): H 8.537 8.537 8.377 0.160 RESID 135 (K): N 116.343 116.343 122.863 -6.520 RESID 135 (K): HA 4.872 4.872 4.301 0.571 RESID 135 (K): CA 50.045 50.045 56.397 -6.352 RESID 135 (K): CB 30.255 30.255 30.290 -0.035 RESID 135 (K): H 7.819 7.819 8.088 -0.269 RESID 136 (P): HA 4.279 4.279 5.177 -0.898 RESID 136 (P): C 172.119 172.119 175.976 -3.857 RESID 136 (P): CA 61.117 61.117 63.007 -1.890 RESID 136 (P): CB 30.550 30.550 33.004 -2.454 RESID 137 (F): N 115.563 115.563 117.320 -1.757 RESID 137 (F): HA 5.053 5.053 4.629 0.424 RESID 137 (F): C 170.026 170.026 174.115 -4.089 RESID 137 (F): CA 50.248 50.248 57.343 -7.095 RESID 137 (F): CB 38.372 38.372 42.920 -4.548 RESID 137 (F): H 6.978 6.978 8.166 -1.188 RESID 138 (M): N 118.375 118.375 120.758 -2.383 RESID 138 (M): HA 5.435 5.435 4.617 0.818 RESID 138 (M): C 173.738 173.738 175.056 -1.318 RESID 138 (M): CA 49.623 49.623 56.174 -6.551 RESID 138 (M): CB 29.160 29.160 32.666 -3.506 RESID 138 (M): H 8.373 8.373 8.272 0.101 RESID 139 (A): N 124.000 124.000 123.178 0.822 RESID 139 (A): HA 4.902 4.902 4.711 0.191 RESID 139 (A): C 172.524 172.524 174.610 -2.086 RESID 139 (A): CA 49.623 49.623 52.204 -2.581 RESID 139 (A): CB 21.496 21.496 22.714 -1.218 RESID 139 (A): H 9.138 9.138 8.507 0.631 RESID 140 (R): N 118.375 118.375 121.387 -3.012 RESID 140 (R): HA 4.793 4.793 4.900 -0.107 RESID 140 (R): C 169.878 169.878 174.872 -4.994 RESID 140 (R): CA 53.935 53.935 56.191 -2.256 RESID 140 (R): CB 29.432 29.432 35.080 -5.648 RESID 140 (R): H 7.584 7.584 8.616 -1.032 RESID 141 (Y): N 114.631 114.631 119.244 -4.613 RESID 141 (Y): HA 5.770 5.770 5.402 0.368 RESID 141 (Y): C 173.531 173.531 172.984 0.547 RESID 141 (Y): CA 52.569 52.569 57.031 -4.462 RESID 141 (Y): CB 40.260 40.260 41.867 -1.607 RESID 141 (Y): H 8.703 8.703 8.500 0.203 RESID 142 (V): N 120.250 120.250 120.307 -0.057 RESID 142 (V): HA 5.143 5.143 4.407 0.736 RESID 142 (V): C 171.686 171.686 173.387 -1.701 RESID 142 (V): CA 58.373 58.373 59.062 -0.689 RESID 142 (V): CB 33.997 33.997 35.425 -1.428 RESID 142 (V): H 9.028 9.028 8.447 0.581 RESID 143 (R): N 125.250 125.250 122.645 2.605 RESID 143 (R): HA 5.674 5.674 4.344 1.330 RESID 143 (R): C 172.376 172.376 173.450 -1.074 RESID 143 (R): CA 51.498 51.498 53.852 -2.354 RESID 143 (R): CB 33.060 33.060 34.001 -0.941 RESID 143 (R): H 9.607 9.607 8.813 0.794 RESID 144 (V): N 121.188 121.188 124.381 -3.193 RESID 144 (V): HA 4.321 4.321 5.141 -0.820 RESID 144 (V): C 171.779 171.779 174.298 -2.519 RESID 144 (V): CA 59.623 59.623 59.912 -0.289 RESID 144 (V): CB 30.247 30.247 34.622 -4.375 RESID 144 (V): H 8.708 8.708 8.391 0.317 RESID 145 (L): N 127.200 127.200 127.433 -0.233 RESID 145 (L): HA 4.226 4.226 5.143 -0.917 RESID 145 (L): CA 48.621 48.621 51.726 -3.105 RESID 145 (L): CB 38.177 38.177 46.185 -8.008 RESID 145 (L): H 8.806 8.806 8.810 -0.004 RESID 146 (P): HA 4.465 4.465 4.829 -0.364 RESID 146 (P): C 172.968 172.968 175.676 -2.708 RESID 146 (P): CA 61.286 61.286 63.030 -1.744 RESID 146 (P): CB 30.337 30.337 32.623 -2.285 RESID 147 (V): N 124.000 124.000 120.002 3.998 RESID 147 (V): HA 4.267 4.267 4.518 -0.251 RESID 147 (V): C 172.048 172.048 176.561 -4.513 RESID 147 (V): CA 60.873 60.873 63.253 -2.380 RESID 147 (V): CB 30.872 30.872 33.954 -3.082 RESID 147 (V): H 9.072 9.072 8.984 0.088 RESID 148 (S): N 111.753 111.753 117.684 -5.931 RESID 148 (S): HA 3.739 3.739 4.869 -1.130 RESID 148 (S): C 171.417 171.417 172.876 -1.459 RESID 148 (S): CA 54.550 54.550 57.825 -3.276 RESID 148 (S): CB 63.030 63.030 64.156 -1.126 RESID 148 (S): H 7.938 7.938 8.158 -0.220 RESID 149 (W): N 118.688 118.688 125.405 -6.717 RESID 149 (W): HA 5.193 5.193 5.021 0.172 RESID 149 (W): C 169.612 169.612 174.413 -4.801 RESID 149 (W): CA 53.373 53.373 55.625 -2.252 RESID 149 (W): CB 27.747 27.747 31.102 -3.355 RESID 149 (W): H 7.892 7.892 8.284 -0.392 RESID 150 (H): N 120.563 120.563 120.791 -0.228 RESID 150 (H): HA 4.419 4.419 4.732 -0.313 RESID 150 (H): C 172.754 172.754 175.454 -2.700 RESID 150 (H): CA 52.380 52.380 55.888 -3.508 RESID 150 (H): CB 27.232 27.232 32.531 -5.298 RESID 150 (H): H 8.910 8.910 8.652 0.258 RESID 151 (N): N 120.234 120.234 122.024 -1.790 RESID 151 (N): HA 3.817 3.817 4.321 -0.504 RESID 151 (N): C 172.802 172.802 174.393 -1.591 RESID 151 (N): CA 55.790 55.790 56.005 -0.215 RESID 151 (N): CB 33.860 33.860 38.591 -4.731 RESID 151 (N): H 8.834 8.834 8.863 -0.029 RESID 152 (R): N 120.345 120.345 118.153 2.192 RESID 152 (R): HA 4.284 4.284 4.653 -0.369 RESID 152 (R): C 170.460 170.460 174.416 -3.956 RESID 152 (R): CA 52.088 52.088 55.507 -3.419 RESID 152 (R): CB 32.910 32.910 33.232 -0.322 RESID 152 (R): H 8.857 8.857 8.421 0.436 RESID 153 (I): N 117.125 117.125 124.065 -6.940 RESID 153 (I): HA 3.092 3.092 3.977 -0.885 RESID 153 (I): C 169.144 169.144 174.314 -5.170 RESID 153 (I): CA 58.998 58.998 61.991 -2.993 RESID 153 (I): CB 34.622 34.622 36.093 -1.471 RESID 153 (I): H 6.456 6.456 8.549 -2.093 RESID 154 (T): N 126.813 126.813 123.189 3.624 RESID 154 (T): HA 5.250 5.250 4.863 0.387 RESID 154 (T): C 170.209 170.209 173.256 -3.047 RESID 154 (T): CA 57.748 57.748 61.316 -3.568 RESID 154 (T): CB 69.624 69.624 69.425 0.199 RESID 154 (T): H 5.970 5.970 8.241 -2.271 RESID 155 (L): N 123.766 123.766 122.820 0.946 RESID 155 (L): HA 3.699 3.699 5.455 -1.756 RESID 155 (L): C 172.607 172.607 174.046 -1.439 RESID 155 (L): CA 51.640 51.640 53.514 -1.874 RESID 155 (L): CB 47.818 47.818 45.626 2.192 RESID 155 (L): H 9.256 9.256 8.910 0.346 RESID 156 (R): N 120.868 120.868 117.002 3.866 RESID 156 (R): HA 3.825 3.825 4.803 -0.978 RESID 156 (R): C 172.255 172.255 174.312 -2.057 RESID 156 (R): CA 54.072 54.072 54.742 -0.670 RESID 156 (R): CB 33.362 33.362 31.949 1.413 RESID 156 (R): H 8.576 8.576 9.003 -0.427 RESID 157 (L): N 120.471 120.471 127.460 -6.989 RESID 157 (L): HA 5.327 5.327 4.713 0.614 RESID 157 (L): C 172.753 172.753 175.919 -3.166 RESID 157 (L): CA 52.052 52.052 54.202 -2.150 RESID 157 (L): CB 45.176 45.176 42.542 2.634 RESID 157 (L): H 7.711 7.711 8.786 -1.075 RESID 158 (E): N 120.250 120.250 128.191 -7.941 RESID 158 (E): HA 4.408 4.408 4.668 -0.260 RESID 158 (E): C 171.389 171.389 174.554 -3.165 RESID 158 (E): CA 52.440 52.440 54.699 -2.259 RESID 158 (E): CB 33.990 33.990 32.773 1.218 RESID 158 (E): H 8.877 8.877 8.782 0.095 RESID 159 (L): N 126.250 126.250 121.348 4.902 RESID 159 (L): HA 5.047 5.047 4.763 0.284 RESID 159 (L): C 171.438 171.438 175.393 -3.955 RESID 159 (L): CA 50.437 50.437 53.592 -3.155 RESID 159 (L): CB 44.175 44.175 44.270 -0.095 RESID 159 (L): H 9.110 9.110 8.362 0.748 RESID 160 (L): N 119.938 119.938 120.984 -1.046 RESID 160 (L): HA 5.106 5.106 5.410 -0.304 RESID 160 (L): C 173.932 173.932 177.123 -3.191 RESID 160 (L): CA 48.998 48.998 52.952 -3.954 RESID 160 (L): CB 41.497 41.497 44.353 -2.856 RESID 160 (L): H 8.016 8.016 9.022 -1.006 RESID 161 (G): N 108.063 108.063 108.662 -0.599 RESID 161 (G): C 169.525 169.525 173.641 -4.116 RESID 161 (G): CA 44.622 44.622 44.688 -0.066 RESID 161 (G): H 8.995 8.995 8.425 0.570 RESID 162 (C): N 116.188 116.188 119.832 -3.644 RESID 162 (C): HA 5.056 5.056 4.941 0.115 RESID 162 (C): C 171.731 171.731 175.567 -3.836 RESID 162 (C): CA 52.123 52.123 58.730 -6.607 RESID 162 (C): CB 39.080 39.080 28.229 10.851 RESID 162 (C): H 8.206 8.206 8.367 -0.162 RESID 163 (L): N 124.938 124.938 119.904 5.034 RESID 163 (L): HA 4.230 4.230 3.882 0.348 RESID 163 (L): C 173.587 173.587 174.941 -1.354 RESID 163 (L): CA 52.123 52.123 55.823 -3.700 RESID 163 (L): CB 40.247 40.247 40.265 -0.018 RESID 163 (L): H 8.511 8.511 8.322 0.189 N HA C CA CB H RESID 4 (G): -0.110 ----- -2.252 -3.159 ----- 0.049 RESID 5 (H): -2.714 -0.056 -2.092 -2.717 -2.998 0.121 RESID 6 (G): 1.046 ----- -1.871 -1.705 ----- 0.064 RESID 7 (C): -2.118 -0.229 -3.671 -4.606 12.665 0.010 RESID 8 (S): 4.908 -0.037 -3.714 -4.987 -1.746 0.167 RESID 9 (E): 1.646 -0.406 ----- -2.725 -2.969 -0.038 RESID 10 (P): ----- 0.195 -1.165 -5.795 -2.453 ----- RESID 11 (L): 7.900 -0.424 -2.842 -4.010 -2.733 0.732 RESID 12 (G): -5.011 ----- -2.114 -1.202 ----- -1.313 RESID 13 (L): 5.387 -0.335 0.323 -0.794 -5.007 2.109 RESID 14 (K): 0.727 -0.437 -2.085 -0.970 -2.875 1.310 RESID 15 (N): -2.321 -0.309 -3.723 -4.329 -5.088 -0.027 RESID 16 (N): -9.486 -0.354 -3.185 -5.497 -4.059 -1.319 RESID 17 (T): 4.863 -0.094 0.780 -0.287 -0.790 0.356 RESID 18 (I): 2.827 0.262 ----- -6.138 -3.019 -0.529 RESID 19 (P): ----- 0.143 -1.800 -4.258 -1.837 ----- RESID 20 (D): 10.818 -0.041 -0.443 1.561 -1.075 0.392 RESID 21 (S): -6.626 -0.214 -1.120 -1.424 -1.475 -0.222 RESID 22 (Q): 1.946 -0.553 -3.607 -1.452 -3.839 -0.608 RESID 23 (M): 0.952 0.739 -3.774 -2.392 -4.942 0.338 RESID 24 (S): 3.238 0.163 1.275 -3.495 -0.831 0.881 RESID 25 (A): -8.214 -0.225 -3.675 -0.734 1.059 0.565 RESID 26 (S): -0.853 1.531 -1.423 -3.953 -0.040 -1.288 RESID 27 (S): 2.253 -0.472 -2.979 -1.724 -4.173 -0.351 RESID 28 (S): -6.709 0.144 -6.320 0.202 -2.377 0.011 RESID 29 (Y): 3.171 -0.074 -5.519 -5.079 -1.168 0.144 RESID 30 (K): 5.391 0.361 ----- -5.690 -1.460 -0.079 RESID 36 (A): ----- -0.002 -1.565 -1.466 -3.459 ----- RESID 37 (F): 6.482 0.013 -2.916 -4.771 -2.613 0.172 RESID 38 (G): -4.360 ----- -3.185 -1.843 ----- -1.180 RESID 39 (W): 1.755 0.033 ----- -1.240 -1.492 0.921 RESID 41 (P): ----- -0.494 -0.476 -0.034 -3.768 ----- RESID 42 (H): -4.679 1.092 -1.917 -1.606 -0.778 -1.264 RESID 43 (L): 0.901 -0.449 -0.390 -3.956 -4.563 -0.947 RESID 44 (G): 2.680 ----- -2.476 1.662 ----- -0.273 RESID 45 (R): 5.767 0.585 -3.544 -6.472 1.120 0.496 RESID 46 (L): 10.516 -0.777 -3.333 -2.720 -0.930 -0.417 RESID 47 (D): -1.187 -0.485 -2.178 0.447 -3.955 1.875 RESID 48 (N): 1.031 0.089 -1.008 -1.665 -4.444 0.421 RESID 49 (Q): 3.027 0.238 -4.394 -3.459 -1.025 -0.063 RESID 50 (G): -1.772 ----- -4.519 -5.065 ----- -0.554 RESID 51 (K): -0.116 -0.553 -3.312 -0.725 -2.626 0.075 RESID 52 (I): -5.776 -1.008 -2.486 -5.430 -4.322 -0.875 RESID 53 (N): 10.063 -0.068 -5.705 -4.486 -1.794 -1.623 RESID 54 (A): -2.470 0.134 -3.841 -3.544 -0.862 -0.541 RESID 55 (W): -8.267 -0.018 -0.723 -4.201 -4.424 -0.811 RESID 56 (T): 2.401 -0.160 -3.283 -3.043 -1.374 -0.237 RESID 57 (A): 4.920 -0.495 -1.992 -1.564 -3.570 -1.235 RESID 58 (Q): 0.477 0.280 -4.476 -1.979 -3.341 0.218 RESID 59 (S): -2.566 -0.204 -2.201 -4.788 -1.029 -1.397 RESID 60 (N): 2.901 -0.132 -3.656 -5.966 -2.043 0.182 RESID 61 (S): 3.413 0.033 -4.519 -3.707 -1.492 -2.115 RESID 62 (A): -1.177 0.878 -1.926 -4.462 -0.573 0.877 RESID 63 (K): -1.507 0.352 -2.669 -4.726 -2.160 -0.066 RESID 64 (E): -1.003 0.659 ----- -4.600 -2.480 -0.394 RESID 65 (W): -6.719 -0.078 -3.531 -1.326 -3.511 1.241 RESID 66 (L): -4.182 -0.416 -3.098 -2.484 -2.297 -1.180 RESID 67 (Q): 1.972 0.903 -3.129 -2.710 -1.236 1.177 RESID 68 (V): 2.288 0.187 -3.245 -2.046 1.120 0.695 RESID 69 (D): -1.226 -0.309 -1.138 -3.984 -3.465 0.167 RESID 70 (L): 0.269 -0.528 -1.672 -1.036 -4.783 0.811 RESID 71 (G): 5.700 ----- -6.147 -3.920 ----- 0.944 RESID 72 (T): -1.055 -0.154 -5.184 -4.954 -2.888 -0.605 RESID 73 (Q): 0.199 -0.341 -1.662 -2.924 -1.292 -0.354 RESID 74 (R): 3.963 -0.087 -3.862 -3.354 -2.060 0.187 RESID 75 (Q): -1.894 -0.028 -4.480 -2.606 -2.994 -0.228 RESID 76 (V): 6.818 -0.236 -2.688 -1.049 -2.912 -0.098 RESID 77 (T): -4.684 -0.287 -0.997 -3.364 -1.778 0.122 RESID 78 (G): 2.594 ----- -3.466 -2.192 ----- 0.046 RESID 79 (I): 2.410 -0.111 -4.971 -3.430 -2.773 -0.336 RESID 80 (I): 1.251 0.435 -1.155 -2.538 -4.276 -0.524 RESID 81 (T): -11.833 0.128 -1.410 -3.748 -1.614 -0.288 RESID 82 (Q): -0.183 0.040 -0.745 -2.799 -0.479 0.266 RESID 83 (G): 3.302 ----- -2.742 -1.850 ----- 0.542 RESID 84 (A): -2.888 -0.123 -4.053 -0.462 -3.802 0.899 RESID 85 (R): -2.958 0.489 -3.113 -2.804 -0.912 -0.287 RESID 86 (D): 2.694 0.435 -2.448 -2.212 -1.674 -0.262 RESID 87 (F): 6.715 -0.341 -3.469 -1.013 -2.952 1.036 RESID 88 (G): -6.385 ----- -6.298 -2.892 ----- -0.290 RESID 89 (H): -2.185 0.028 -3.353 -2.646 -1.956 -0.118 RESID 90 (I): -2.204 0.118 -2.823 -2.927 -2.252 1.306 RESID 91 (Q): 1.357 0.204 -3.887 -3.041 -3.287 0.217 RESID 92 (Y): -7.167 0.346 -2.751 -4.223 -6.090 -1.153 RESID 93 (V): -0.922 0.177 -2.496 -0.075 -3.215 2.168 RESID 94 (A): 5.877 0.399 -1.524 -2.461 -3.413 0.056 RESID 95 (S): -4.357 0.294 -2.513 -2.252 -1.108 0.133 RESID 96 (Y): -2.644 0.365 -4.443 -1.712 -3.811 -0.406 RESID 97 (K): -4.406 0.737 -2.270 -2.846 1.287 0.636 RESID 98 (V): -5.158 0.451 -3.069 -1.734 -1.409 1.714 RESID 99 (A): -4.126 0.461 -2.536 -3.181 -1.030 -0.065 RESID 100 (H): -3.395 1.106 -3.606 -3.211 -2.557 0.382 RESID 101 (S): -5.954 -0.765 -2.794 -2.454 -4.518 0.064 RESID 102 (D): 1.447 0.444 -2.958 -3.087 -1.613 0.338 RESID 103 (D): -1.710 0.030 -2.803 -4.056 -2.648 -0.231 RESID 104 (G): 5.782 ----- -5.335 -4.109 ----- -0.336 RESID 105 (V): 1.390 -0.413 -2.283 -2.242 -0.908 0.021 RESID 106 (Q): -0.846 0.222 -1.316 -3.143 -1.553 0.913 RESID 107 (W): 2.097 -0.599 -3.985 0.855 0.267 0.895 RESID 108 (T): -0.153 -0.143 -3.504 -3.426 -0.812 -0.026 RESID 109 (V): 4.609 0.015 -2.127 0.019 -3.932 0.639 RESID 110 (Y): 4.596 -0.241 -3.370 0.382 -0.212 1.347 RESID 111 (E): 5.511 0.297 -4.703 -5.781 0.243 -0.684 RESID 112 (E): -4.413 -0.108 -3.377 -4.423 1.397 -0.713 RESID 113 (Q): 2.782 -0.730 -2.004 -2.689 -5.868 1.102 RESID 114 (G): -3.807 ----- -3.448 -2.899 ----- 0.373 RESID 115 (S): -4.317 0.085 -3.481 -3.737 -0.811 -0.503 RESID 116 (S): 3.456 -0.103 -2.006 -2.078 -2.662 0.694 RESID 117 (K): 6.913 -0.364 -5.397 -1.992 -2.918 0.512 RESID 118 (V): 9.672 0.098 -1.964 -4.655 -4.679 0.285 RESID 119 (F): 5.971 -0.683 -1.485 -0.788 -4.053 1.066 RESID 120 (Q): -4.393 -0.857 -2.397 -1.024 -4.457 0.377 RESID 121 (G): 2.457 ----- -3.740 -3.267 ----- -0.347 RESID 122 (N): 3.234 -0.745 -5.410 1.146 -0.502 -0.428 RESID 123 (L): -5.070 -0.788 -3.206 -3.027 -0.281 0.018 RESID 124 (D): -4.486 -0.819 -4.173 -3.303 -5.599 -1.094 RESID 125 (N): -14.067 0.338 -4.705 -2.977 -3.395 -0.057 RESID 126 (N): -4.317 0.565 -0.836 -3.848 1.601 -0.401 RESID 127 (S): 3.422 -0.387 -2.475 -0.697 -5.477 1.295 RESID 128 (H): 3.311 -1.134 -0.543 -1.626 -1.162 0.195 RESID 129 (K): -1.415 0.494 -3.012 -4.438 -3.463 -0.258 RESID 130 (K): 14.947 0.604 -2.902 -5.360 -3.378 0.910 RESID 131 (N): 7.571 0.189 -3.199 -2.985 -0.688 0.704 RESID 132 (I): -0.817 -0.114 -2.147 -4.309 -4.385 0.271 RESID 133 (F): 6.899 0.202 -1.375 -3.488 -2.308 -0.606 RESID 134 (E): 1.367 -0.115 -1.638 0.463 -1.664 0.160 RESID 135 (K): -6.520 0.571 ----- -6.352 -0.035 -0.269 RESID 136 (P): ----- -0.898 -3.857 -1.890 -2.454 ----- RESID 137 (F): -1.757 0.424 -4.089 -7.095 -4.548 -1.188 RESID 138 (M): -2.383 0.818 -1.318 -6.551 -3.506 0.101 RESID 139 (A): 0.822 0.191 -2.086 -2.581 -1.218 0.631 RESID 140 (R): -3.012 -0.107 -4.994 -2.256 -5.648 -1.032 RESID 141 (Y): -4.613 0.368 0.547 -4.462 -1.607 0.203 RESID 142 (V): -0.057 0.736 -1.701 -0.689 -1.428 0.581 RESID 143 (R): 2.605 1.330 -1.074 -2.354 -0.941 0.794 RESID 144 (V): -3.193 -0.820 -2.519 -0.289 -4.375 0.317 RESID 145 (L): -0.233 -0.917 ----- -3.105 -8.008 -0.004 RESID 146 (P): ----- -0.364 -2.708 -1.744 -2.285 ----- RESID 147 (V): 3.998 -0.251 -4.513 -2.380 -3.082 0.088 RESID 148 (S): -5.931 -1.130 -1.459 -3.276 -1.126 -0.220 RESID 149 (W): -6.717 0.172 -4.801 -2.252 -3.355 -0.392 RESID 150 (H): -0.228 -0.313 -2.700 -3.508 -5.298 0.258 RESID 151 (N): -1.790 -0.504 -1.591 -0.215 -4.731 -0.029 RESID 152 (R): 2.192 -0.369 -3.956 -3.419 -0.322 0.436 RESID 153 (I): -6.940 -0.885 -5.170 -2.993 -1.471 -2.093 RESID 154 (T): 3.624 0.387 -3.047 -3.568 0.199 -2.271 RESID 155 (L): 0.946 -1.756 -1.439 -1.874 2.192 0.346 RESID 156 (R): 3.866 -0.978 -2.057 -0.670 1.413 -0.427 RESID 157 (L): -6.989 0.614 -3.166 -2.150 2.634 -1.075 RESID 158 (E): -7.941 -0.260 -3.165 -2.259 1.218 0.095 RESID 159 (L): 4.902 0.284 -3.955 -3.155 -0.095 0.748 RESID 160 (L): -1.046 -0.304 -3.191 -3.954 -2.856 -1.006 RESID 161 (G): -0.599 ----- -4.116 -0.066 ----- 0.570 RESID 162 (C): -3.644 0.115 -3.836 -6.607 10.851 -0.162 RESID 163 (L): 5.034 0.348 -1.354 -3.700 -0.018 0.189 DATA CS_STAT_INFO N RMS: 4.738 ppm Count: 148 Average Difference: -0.049 +/- 4.754 ppm DATA CS_STAT_INFO HA RMS: 0.541 ppm Count: 169 Average Difference: 0.073 +/- 0.538 ppm DATA CS_STAT_INFO C RMS: 3.165 ppm Count: 148 Average Difference: 2.823 +/- 1.435 ppm DATA CS_STAT_INFO CA RMS: 3.289 ppm Count: 155 Average Difference: 2.787 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 141 Average Difference: 2.065 +/- 2.510 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 148 Average Difference: -0.020 +/- 0.781 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 5.112 -0.772 RESID 3 (S): C 172.158 172.158 172.947 -0.789 RESID 3 (S): CA 55.596 55.596 57.608 -2.012 RESID 3 (S): CB 61.140 61.140 65.305 -4.165 RESID 4 (G): N 110.700 110.700 111.765 -1.065 RESID 4 (G): C 171.344 171.344 173.125 -1.781 RESID 4 (G): CA 42.540 42.540 45.358 -2.818 RESID 4 (G): H 8.419 8.419 8.589 -0.170 RESID 5 (H): N 118.750 118.750 120.391 -1.641 RESID 5 (H): HA 4.496 4.496 4.445 0.051 RESID 5 (H): C 173.122 173.122 174.536 -1.414 RESID 5 (H): CA 53.449 53.449 55.506 -2.057 RESID 5 (H): CB 27.900 27.900 30.297 -2.397 RESID 5 (H): H 8.310 8.310 7.901 0.409 RESID 6 (G): N 110.625 110.625 109.302 1.323 RESID 6 (G): C 171.322 171.322 173.380 -2.058 RESID 6 (G): CA 42.572 42.572 44.428 -1.856 RESID 6 (G): H 8.414 8.414 8.531 -0.117 RESID 7 (C): N 118.533 118.533 122.493 -3.960 RESID 7 (C): HA 4.569 4.569 4.925 -0.356 RESID 7 (C): C 171.313 171.313 175.179 -3.866 RESID 7 (C): CA 53.315 53.315 57.831 -4.516 RESID 7 (C): CB 42.748 42.748 29.445 13.303 RESID 7 (C): H 8.322 8.322 8.303 0.019 RESID 8 (S): N 118.750 118.750 115.760 2.990 RESID 8 (S): HA 4.120 4.120 4.159 -0.039 RESID 8 (S): C 170.189 170.189 172.908 -2.719 RESID 8 (S): CA 54.031 54.031 59.099 -5.068 RESID 8 (S): CB 60.184 60.184 62.220 -2.036 RESID 8 (S): H 8.726 8.726 8.416 0.310 RESID 9 (E): N 122.438 122.438 120.576 1.862 RESID 9 (E): HA 4.389 4.389 4.908 -0.519 RESID 9 (E): CA 50.860 50.860 53.306 -2.446 RESID 9 (E): CB 27.660 27.660 31.358 -3.698 RESID 9 (E): H 8.372 8.372 8.318 0.054 RESID 10 (P): HA 4.560 4.560 4.734 -0.174 RESID 10 (P): C 175.797 175.797 176.650 -0.853 RESID 10 (P): CA 59.984 59.984 62.683 -2.699 RESID 10 (P): CB 30.041 30.041 32.805 -2.764 RESID 11 (L): N 121.877 121.877 113.333 8.544 RESID 11 (L): HA 4.169 4.169 4.781 -0.612 RESID 11 (L): C 173.756 173.756 176.750 -2.994 RESID 11 (L): CA 52.713 52.713 54.593 -1.880 RESID 11 (L): CB 39.091 39.091 42.439 -3.348 RESID 11 (L): H 8.798 8.798 8.555 0.243 RESID 12 (G): N 102.751 102.751 107.285 -4.534 RESID 12 (G): C 172.634 172.634 173.828 -1.194 RESID 12 (G): CA 43.997 43.997 45.926 -1.929 RESID 12 (G): H 7.048 7.048 8.173 -1.125 RESID 13 (L): N 124.313 124.313 118.698 5.615 RESID 13 (L): HA 4.287 4.287 4.632 -0.345 RESID 13 (L): C 177.327 177.327 176.239 1.088 RESID 13 (L): CA 54.623 54.623 55.234 -0.611 RESID 13 (L): CB 37.747 37.747 43.167 -5.420 RESID 13 (L): H 9.924 9.924 7.977 1.947 RESID 14 (K): N 122.116 122.116 120.120 1.996 RESID 14 (K): HA 3.884 3.884 4.514 -0.630 RESID 14 (K): C 175.020 175.020 176.962 -1.942 RESID 14 (K): CA 57.131 57.131 57.319 -0.188 RESID 14 (K): CB 30.178 30.178 33.657 -3.479 RESID 14 (K): H 9.345 9.345 8.031 1.314 RESID 15 (N): N 112.751 112.751 116.615 -3.864 RESID 15 (N): HA 4.491 4.491 4.843 -0.352 RESID 15 (N): C 172.704 172.704 175.452 -2.748 RESID 15 (N): CA 48.998 48.998 53.604 -4.606 RESID 15 (N): CB 34.622 34.622 39.316 -4.694 RESID 15 (N): H 8.443 8.443 8.295 0.148 RESID 16 (N): N 109.313 109.313 118.885 -9.572 RESID 16 (N): HA 4.188 4.188 4.554 -0.366 RESID 16 (N): C 171.562 171.562 174.854 -3.292 RESID 16 (N): CA 49.103 49.103 54.903 -5.800 RESID 16 (N): CB 34.622 34.622 38.656 -4.034 RESID 16 (N): H 7.294 7.294 8.200 -0.906 RESID 17 (T): N 112.438 112.438 106.512 5.926 RESID 17 (T): HA 4.084 4.084 4.089 -0.005 RESID 17 (T): C 174.861 174.861 173.894 0.967 RESID 17 (T): CA 62.123 62.123 62.197 -0.074 RESID 17 (T): CB 66.498 66.498 67.596 -1.098 RESID 17 (T): H 8.265 8.265 7.912 0.353 RESID 18 (I): N 124.313 124.313 120.205 4.108 RESID 18 (I): HA 4.187 4.187 3.985 0.202 RESID 18 (I): CA 54.910 54.910 58.965 -4.055 RESID 18 (I): CB 34.970 34.970 36.131 -1.161 RESID 18 (I): H 7.719 7.719 8.125 -0.406 RESID 19 (P): HA 4.488 4.488 4.627 -0.139 RESID 19 (P): C 174.187 174.187 176.405 -2.218 RESID 19 (P): CA 59.682 59.682 62.404 -2.722 RESID 19 (P): CB 30.300 30.300 32.347 -2.047 RESID 20 (D): N 120.875 120.875 116.966 3.909 RESID 20 (D): HA 4.014 4.014 4.802 -0.788 RESID 20 (D): C 175.085 175.085 176.234 -1.149 RESID 20 (D): CA 55.248 55.248 54.161 1.087 RESID 20 (D): CB 37.747 37.747 38.901 -1.154 RESID 20 (D): H 8.634 8.634 8.671 -0.037 RESID 21 (S): N 110.286 110.286 114.792 -4.506 RESID 21 (S): HA 4.066 4.066 4.718 -0.652 RESID 21 (S): C 173.079 173.079 174.985 -1.906 RESID 21 (S): CA 57.230 57.230 59.187 -1.957 RESID 21 (S): CB 59.603 59.603 65.755 -6.152 RESID 21 (S): H 8.031 8.031 7.824 0.207 RESID 22 (Q): N 119.938 119.938 119.528 0.410 RESID 22 (Q): HA 4.364 4.364 4.201 0.163 RESID 22 (Q): C 172.098 172.098 175.667 -3.569 RESID 22 (Q): CA 53.998 53.998 58.334 -4.336 RESID 22 (Q): CB 26.110 26.110 28.943 -2.833 RESID 22 (Q): H 7.678 7.678 7.408 0.270 RESID 23 (M): N 121.500 121.500 119.041 2.459 RESID 23 (M): HA 5.302 5.302 4.408 0.894 RESID 23 (M): C 170.918 170.918 174.658 -3.740 RESID 23 (M): CA 52.871 52.871 55.778 -2.907 RESID 23 (M): CB 31.500 31.500 34.502 -3.002 RESID 23 (M): H 7.883 7.883 7.640 0.243 RESID 24 (S): N 115.858 115.858 113.793 2.065 RESID 24 (S): HA 4.623 4.623 4.799 -0.176 RESID 24 (S): C 173.500 173.500 172.425 1.075 RESID 24 (S): CA 54.611 54.611 57.547 -2.936 RESID 24 (S): CB 63.620 63.620 65.084 -1.464 RESID 24 (S): H 9.217 9.217 8.510 0.707 RESID 25 (A): N 118.063 118.063 126.892 -8.829 RESID 25 (A): HA 4.480 4.480 4.792 -0.312 RESID 25 (A): C 173.750 173.750 177.277 -3.527 RESID 25 (A): CA 48.998 48.998 50.071 -1.073 RESID 25 (A): CB 22.121 22.121 21.818 0.303 RESID 25 (A): H 8.414 8.414 8.141 0.273 RESID 26 (S): N 115.209 115.209 115.904 -0.695 RESID 26 (S): HA 5.650 5.650 4.295 1.355 RESID 26 (S): C 172.409 172.409 175.064 -2.655 RESID 26 (S): CA 57.180 57.180 61.009 -3.829 RESID 26 (S): CB 63.080 63.080 63.420 -0.340 RESID 26 (S): H 7.323 7.323 8.726 -1.403 RESID 27 (S): N 112.444 112.444 110.952 1.492 RESID 27 (S): HA 4.492 4.492 4.438 0.055 RESID 27 (S): C 169.771 169.771 172.632 -2.861 RESID 27 (S): CA 55.860 55.860 57.721 -1.861 RESID 27 (S): CB 61.049 61.049 64.084 -3.035 RESID 27 (S): H 7.521 7.521 7.840 -0.319 RESID 28 (S): N 111.275 111.275 118.249 -6.974 RESID 28 (S): HA 5.231 5.231 4.673 0.558 RESID 28 (S): C 169.778 169.778 174.176 -4.398 RESID 28 (S): CA 55.940 55.940 55.710 0.230 RESID 28 (S): CB 63.580 63.580 64.740 -1.161 RESID 28 (S): H 8.603 8.603 7.755 0.848 RESID 29 (Y): N 126.113 126.113 121.042 5.071 RESID 29 (Y): HA 4.126 4.126 4.267 -0.141 RESID 29 (Y): C 170.819 170.819 176.578 -5.759 RESID 29 (Y): CA 55.030 55.030 57.953 -2.923 RESID 29 (Y): CB 37.430 37.430 38.532 -1.102 RESID 29 (Y): H 8.348 8.348 8.270 0.078 RESID 30 (K): N 126.567 126.567 117.801 8.766 RESID 30 (K): HA 4.297 4.297 3.810 0.487 RESID 30 (K): CA 51.700 51.700 56.981 -5.281 RESID 30 (K): CB 30.900 30.900 30.532 0.368 RESID 30 (K): H 7.681 7.681 8.536 -0.855 RESID 36 (A): HA 4.179 4.179 4.590 -0.411 RESID 36 (A): C 175.027 175.027 177.095 -2.068 RESID 36 (A): CA 50.873 50.873 52.015 -1.142 RESID 36 (A): CB 15.871 15.871 19.481 -3.610 RESID 37 (F): N 117.750 117.750 118.901 -1.151 RESID 37 (F): HA 4.683 4.683 4.702 -0.019 RESID 37 (F): C 171.796 171.796 176.981 -5.185 RESID 37 (F): CA 52.425 52.425 59.129 -6.704 RESID 37 (F): CB 36.420 36.420 39.812 -3.392 RESID 37 (F): H 7.773 7.773 8.984 -1.211 RESID 38 (G): N 103.376 103.376 106.796 -3.420 RESID 38 (G): C 170.875 170.875 173.306 -2.431 RESID 38 (G): CA 42.122 42.122 44.878 -2.756 RESID 38 (G): H 6.889 6.889 8.001 -1.112 RESID 39 (W): N 120.563 120.563 120.347 0.216 RESID 39 (W): HA 4.493 4.493 4.561 -0.068 RESID 39 (W): CA 53.373 53.373 56.761 -3.388 RESID 39 (W): CB 27.747 27.747 28.947 -1.200 RESID 39 (W): H 8.014 8.014 7.975 0.039 RESID 41 (P): HA 4.095 4.095 4.835 -0.740 RESID 41 (P): C 175.123 175.123 176.118 -0.995 RESID 41 (P): CA 62.474 62.474 63.315 -0.841 RESID 41 (P): CB 28.530 28.530 32.578 -4.048 RESID 42 (H): N 107.438 107.438 115.991 -8.553 RESID 42 (H): HA 5.363 5.363 4.261 1.102 RESID 42 (H): C 172.797 172.797 174.476 -1.679 RESID 42 (H): CA 54.623 54.623 56.147 -1.524 RESID 42 (H): CB 26.496 26.496 29.400 -2.904 RESID 42 (H): H 7.095 7.095 8.635 -1.540 RESID 43 (L): N 119.077 119.077 121.487 -2.410 RESID 43 (L): HA 4.124 4.124 4.568 -0.444 RESID 43 (L): C 177.068 177.068 178.027 -0.959 RESID 43 (L): CA 51.500 51.500 56.395 -4.895 RESID 43 (L): CB 38.010 38.010 42.802 -4.792 RESID 43 (L): H 7.362 7.362 8.405 -1.043 RESID 44 (G): N 109.626 109.626 106.270 3.356 RESID 44 (G): C 171.943 171.943 173.948 -2.005 RESID 44 (G): CA 46.497 46.497 44.352 2.145 RESID 44 (G): H 8.259 8.259 8.391 -0.132 RESID 45 (R): N 123.688 123.688 118.124 5.564 RESID 45 (R): HA 4.648 4.648 4.207 0.441 RESID 45 (R): C 172.685 172.685 176.805 -4.120 RESID 45 (R): CA 51.878 51.878 56.016 -4.138 RESID 45 (R): CB 31.146 31.146 30.316 0.830 RESID 45 (R): H 8.346 8.346 7.169 1.177 RESID 46 (L): N 125.010 125.010 120.377 4.633 RESID 46 (L): HA 3.546 3.546 4.198 -0.652 RESID 46 (L): C 172.320 172.320 177.032 -4.712 RESID 46 (L): CA 53.212 53.212 57.696 -4.484 RESID 46 (L): CB 41.790 41.790 42.094 -0.304 RESID 46 (L): H 7.469 7.469 8.574 -1.105 RESID 47 (D): N 119.625 119.625 117.858 1.767 RESID 47 (D): HA 4.250 4.250 4.681 -0.431 RESID 47 (D): C 173.206 173.206 175.040 -1.834 RESID 47 (D): CA 53.373 53.373 52.799 0.574 RESID 47 (D): CB 36.496 36.496 40.215 -3.719 RESID 47 (D): H 10.297 10.297 8.115 2.182 RESID 48 (N): N 119.313 119.313 118.527 0.786 RESID 48 (N): HA 4.606 4.606 4.409 0.197 RESID 48 (N): C 173.770 173.770 175.104 -1.334 RESID 48 (N): CA 52.123 52.123 54.105 -1.982 RESID 48 (N): CB 34.622 34.622 38.749 -4.127 RESID 48 (N): H 8.217 8.217 7.629 0.588 RESID 49 (Q): N 124.313 124.313 122.155 2.158 RESID 49 (Q): HA 4.638 4.638 4.467 0.171 RESID 49 (Q): C 172.453 172.453 176.805 -4.352 RESID 49 (Q): CA 51.498 51.498 55.015 -3.517 RESID 49 (Q): CB 28.997 28.997 29.988 -0.991 RESID 49 (Q): H 8.295 8.295 8.323 -0.028 RESID 50 (G): N 108.063 108.063 109.821 -1.758 RESID 50 (G): C 169.975 169.975 174.414 -4.439 RESID 50 (G): CA 40.872 40.872 46.330 -5.457 RESID 50 (G): H 8.043 8.043 8.513 -0.470 RESID 51 (K): N 119.219 119.219 119.040 0.179 RESID 51 (K): HA 3.785 3.785 4.313 -0.528 RESID 51 (K): C 174.102 174.102 177.416 -3.314 RESID 51 (K): CA 56.329 56.329 56.557 -0.229 RESID 51 (K): CB 29.670 29.670 32.250 -2.580 RESID 51 (K): H 8.073 8.073 8.104 -0.031 RESID 52 (I): N 116.500 116.500 121.124 -4.624 RESID 52 (I): HA 2.700 2.700 3.708 -1.008 RESID 52 (I): C 173.399 173.399 176.366 -2.967 RESID 52 (I): CA 58.373 58.373 62.950 -4.577 RESID 52 (I): CB 33.997 33.997 38.440 -4.442 RESID 52 (I): H 7.254 7.254 7.987 -0.733 RESID 53 (N): N 124.000 124.000 113.765 10.235 RESID 53 (N): HA 4.414 4.414 4.445 -0.031 RESID 53 (N): C 167.748 167.748 173.635 -5.887 RESID 53 (N): CA 49.623 49.623 53.868 -4.245 RESID 53 (N): CB 35.247 35.247 37.413 -2.166 RESID 53 (N): H 7.006 7.006 8.417 -1.411 RESID 54 (A): N 115.563 115.563 117.960 -2.397 RESID 54 (A): HA 4.543 4.543 4.558 -0.015 RESID 54 (A): C 171.262 171.262 175.234 -3.972 RESID 54 (A): CA 47.747 47.747 51.365 -3.618 RESID 54 (A): CB 20.871 20.871 22.117 -1.246 RESID 54 (A): H 6.848 6.848 7.360 -0.512 RESID 55 (W): N 116.500 116.500 122.710 -6.210 RESID 55 (W): HA 4.780 4.780 4.937 -0.157 RESID 55 (W): C 174.076 174.076 174.695 -0.619 RESID 55 (W): CA 53.373 53.373 57.199 -3.826 RESID 55 (W): CB 26.496 26.496 31.419 -4.923 RESID 55 (W): H 7.579 7.579 8.609 -1.030 RESID 56 (T): N 124.938 124.938 122.213 2.725 RESID 56 (T): HA 4.751 4.751 5.016 -0.265 RESID 56 (T): C 169.682 169.682 172.818 -3.136 RESID 56 (T): CA 56.498 56.498 59.427 -2.929 RESID 56 (T): CB 69.624 69.624 71.183 -1.559 RESID 56 (T): H 7.493 7.493 7.750 -0.257 RESID 57 (A): N 126.813 126.813 121.830 4.983 RESID 57 (A): HA 3.680 3.680 4.166 -0.486 RESID 57 (A): C 175.139 175.139 176.320 -1.181 RESID 57 (A): CA 48.373 48.373 49.301 -0.928 RESID 57 (A): CB 16.496 16.496 20.511 -4.015 RESID 57 (A): H 6.501 6.501 7.758 -1.257 RESID 58 (Q): N 121.188 121.188 120.299 0.889 RESID 58 (Q): HA 4.639 4.639 4.179 0.460 RESID 58 (Q): C 172.093 172.093 175.992 -3.899 RESID 58 (Q): CA 56.720 56.720 57.911 -1.191 RESID 58 (Q): CB 26.140 26.140 29.366 -3.226 RESID 58 (Q): H 8.608 8.608 8.355 0.253 RESID 59 (S): N 109.483 109.483 114.500 -5.017 RESID 59 (S): HA 4.285 4.285 4.336 -0.051 RESID 59 (S): C 171.207 171.207 173.984 -2.777 RESID 59 (S): CA 52.930 52.930 58.699 -5.769 RESID 59 (S): CB 63.130 63.130 63.226 -0.096 RESID 59 (S): H 6.743 6.743 8.459 -1.716 RESID 60 (N): N 119.313 119.313 113.979 5.334 RESID 60 (N): HA 3.983 3.983 4.207 -0.224 RESID 60 (N): C 170.818 170.818 173.771 -2.953 RESID 60 (N): CA 47.747 47.747 53.812 -6.065 RESID 60 (N): CB 33.997 33.997 36.906 -2.909 RESID 60 (N): H 8.145 8.145 8.076 0.069 RESID 61 (S): N 117.331 117.331 113.655 3.676 RESID 61 (S): HA 4.581 4.581 4.645 -0.064 RESID 61 (S): C 169.688 169.688 173.872 -4.184 RESID 61 (S): CA 54.030 54.030 56.979 -2.949 RESID 61 (S): CB 62.306 62.306 66.339 -4.033 RESID 61 (S): H 6.349 6.349 7.403 -1.054 RESID 62 (A): N 123.063 123.063 124.083 -1.020 RESID 62 (A): HA 4.625 4.625 4.258 0.367 RESID 62 (A): C 175.129 175.129 178.276 -3.147 RESID 62 (A): CA 50.248 50.248 53.572 -3.324 RESID 62 (A): CB 15.871 15.871 19.041 -3.170 RESID 62 (A): H 8.812 8.812 8.665 0.147 RESID 63 (K): N 117.895 117.895 118.044 -0.149 RESID 63 (K): HA 4.467 4.467 4.031 0.436 RESID 63 (K): C 173.977 173.977 176.236 -2.259 RESID 63 (K): CA 53.351 53.351 57.459 -4.109 RESID 63 (K): CB 29.777 29.777 31.640 -1.863 RESID 63 (K): H 8.107 8.107 8.047 0.060 RESID 64 (E): N 119.625 119.625 118.536 1.089 RESID 64 (E): HA 4.350 4.350 3.552 0.798 RESID 64 (E): CA 52.410 52.410 56.918 -4.508 RESID 64 (E): CB 27.230 27.230 30.380 -3.150 RESID 64 (E): H 7.389 7.389 7.272 0.117 RESID 65 (W): N 111.188 111.188 116.852 -5.664 RESID 65 (W): HA 5.004 5.004 4.814 0.190 RESID 65 (W): C 169.955 169.955 173.456 -3.501 RESID 65 (W): CA 53.373 53.373 55.394 -2.021 RESID 65 (W): CB 28.372 28.372 30.843 -2.471 RESID 65 (W): H 8.747 8.747 7.705 1.042 RESID 66 (L): N 119.000 119.000 122.826 -3.826 RESID 66 (L): HA 4.184 4.184 4.876 -0.692 RESID 66 (L): C 171.627 171.627 174.427 -2.800 RESID 66 (L): CA 50.880 50.880 53.086 -2.206 RESID 66 (L): CB 42.040 42.040 44.805 -2.765 RESID 66 (L): H 7.322 7.322 8.644 -1.322 RESID 67 (Q): N 126.813 126.813 125.000 1.813 RESID 67 (Q): HA 5.473 5.473 4.575 0.898 RESID 67 (Q): C 170.955 170.955 174.655 -3.700 RESID 67 (Q): CA 51.498 51.498 54.548 -3.050 RESID 67 (Q): CB 31.450 31.450 31.667 -0.217 RESID 67 (Q): H 9.649 9.649 8.749 0.900 RESID 68 (V): N 123.688 123.688 123.673 0.015 RESID 68 (V): HA 4.553 4.553 4.779 -0.226 RESID 68 (V): C 171.409 171.409 173.782 -2.373 RESID 68 (V): CA 58.373 58.373 60.812 -2.439 RESID 68 (V): CB 33.372 33.372 34.172 -0.800 RESID 68 (V): H 9.274 9.274 8.905 0.369 RESID 69 (D): N 125.563 125.563 126.422 -0.859 RESID 69 (D): HA 4.728 4.728 5.166 -0.438 RESID 69 (D): C 173.626 173.626 175.069 -1.443 RESID 69 (D): CA 49.523 49.523 52.962 -3.439 RESID 69 (D): CB 39.057 39.057 44.330 -5.273 RESID 69 (D): H 8.697 8.697 8.564 0.133 RESID 70 (L): N 124.313 124.313 126.510 -2.197 RESID 70 (L): HA 3.995 3.995 4.378 -0.383 RESID 70 (L): C 176.284 176.284 177.846 -1.562 RESID 70 (L): CA 53.360 53.360 54.535 -1.175 RESID 70 (L): CB 38.995 38.995 43.111 -4.116 RESID 70 (L): H 9.392 9.392 8.923 0.469 RESID 71 (G): N 111.501 111.501 105.277 6.224 RESID 71 (G): C 169.373 169.373 175.635 -6.262 RESID 71 (G): CA 42.747 42.747 46.444 -3.696 RESID 71 (G): H 9.004 9.004 8.114 0.890 RESID 72 (T): N 112.126 112.126 114.287 -2.161 RESID 72 (T): HA 4.165 4.165 4.368 -0.203 RESID 72 (T): C 168.700 168.700 173.682 -4.982 RESID 72 (T): CA 56.498 56.498 60.994 -4.496 RESID 72 (T): CB 66.498 66.498 69.322 -2.824 RESID 72 (T): H 7.314 7.314 7.909 -0.595 RESID 73 (Q): N 120.250 120.250 120.261 -0.011 RESID 73 (Q): HA 3.844 3.844 4.077 -0.233 RESID 73 (Q): C 172.891 172.891 174.462 -1.571 RESID 73 (Q): CA 53.998 53.998 56.884 -2.886 RESID 73 (Q): CB 26.496 26.496 28.146 -1.650 RESID 73 (Q): H 7.837 7.837 8.207 -0.370 RESID 74 (R): N 124.313 124.313 123.112 1.201 RESID 74 (R): HA 4.627 4.627 4.779 -0.152 RESID 74 (R): C 171.255 171.255 175.313 -4.058 RESID 74 (R): CA 50.248 50.248 53.972 -3.724 RESID 74 (R): CB 30.872 30.872 33.523 -2.651 RESID 74 (R): H 8.445 8.445 8.141 0.304 RESID 75 (Q): N 121.188 121.188 122.813 -1.625 RESID 75 (Q): HA 4.643 4.643 4.915 -0.272 RESID 75 (Q): C 171.250 171.250 175.583 -4.333 RESID 75 (Q): CA 53.141 53.141 55.265 -2.124 RESID 75 (Q): CB 26.549 26.549 29.851 -3.302 RESID 75 (Q): H 8.554 8.554 8.691 -0.137 RESID 76 (V): N 130.250 130.250 123.118 7.132 RESID 76 (V): HA 4.254 4.254 4.619 -0.365 RESID 76 (V): C 172.746 172.746 175.222 -2.476 RESID 76 (V): CA 60.248 60.248 60.934 -0.686 RESID 76 (V): CB 28.997 28.997 32.875 -3.878 RESID 76 (V): H 8.880 8.880 8.762 0.118 RESID 77 (T): N 113.376 113.376 117.913 -4.537 RESID 77 (T): HA 4.386 4.386 4.699 -0.313 RESID 77 (T): C 172.844 172.844 173.901 -1.057 RESID 77 (T): CA 58.373 58.373 61.400 -3.027 RESID 77 (T): CB 67.748 67.748 69.583 -1.835 RESID 77 (T): H 9.274 9.274 8.956 0.318 RESID 78 (G): N 110.563 110.563 108.467 2.096 RESID 78 (G): C 168.437 168.437 171.812 -3.375 RESID 78 (G): CA 43.372 43.372 45.683 -2.311 RESID 78 (G): H 7.637 7.637 7.613 0.024 RESID 79 (I): N 117.729 117.729 115.596 2.133 RESID 79 (I): HA 4.807 4.807 5.233 -0.426 RESID 79 (I): C 168.322 168.322 173.057 -4.735 RESID 79 (I): CA 56.969 56.969 58.631 -1.662 RESID 79 (I): CB 39.529 39.529 42.248 -2.719 RESID 79 (I): H 8.401 8.401 8.666 -0.265 RESID 80 (I): N 124.625 124.625 119.687 4.938 RESID 80 (I): HA 5.065 5.065 5.028 0.037 RESID 80 (I): C 172.553 172.553 173.550 -0.997 RESID 80 (I): CA 57.123 57.123 60.130 -3.007 RESID 80 (I): CB 38.372 38.372 42.127 -3.755 RESID 80 (I): H 8.599 8.599 8.770 -0.171 RESID 81 (T): N 112.126 112.126 124.239 -12.113 RESID 81 (T): HA 5.563 5.563 5.162 0.401 RESID 81 (T): C 171.547 171.547 172.965 -1.418 RESID 81 (T): CA 57.123 57.123 61.267 -4.144 RESID 81 (T): CB 70.249 70.249 71.283 -1.034 RESID 81 (T): H 8.116 8.116 8.773 -0.657 RESID 82 (Q): N 124.313 124.313 125.686 -1.373 RESID 82 (Q): HA 4.738 4.738 4.805 -0.067 RESID 82 (Q): C 173.459 173.459 174.781 -1.322 RESID 82 (Q): CA 51.840 51.840 54.319 -2.479 RESID 82 (Q): CB 33.430 33.430 33.748 -0.319 RESID 82 (Q): H 8.833 8.833 8.425 0.408 RESID 83 (G): N 112.703 112.703 110.398 2.305 RESID 83 (G): C 170.042 170.042 172.876 -2.834 RESID 83 (G): CA 41.939 41.939 44.806 -2.868 RESID 83 (G): H 8.898 8.898 8.637 0.261 RESID 84 (A): N 119.938 119.938 121.843 -1.905 RESID 84 (A): HA 4.619 4.619 4.723 -0.104 RESID 84 (A): C 171.587 171.587 175.195 -3.608 RESID 84 (A): CA 50.248 50.248 50.630 -0.382 RESID 84 (A): CB 18.371 18.371 22.212 -3.841 RESID 84 (A): H 9.176 9.176 8.248 0.928 RESID 85 (R): N 118.063 118.063 118.065 -0.002 RESID 85 (R): HA 5.149 5.149 4.909 0.240 RESID 85 (R): C 171.346 171.346 174.797 -3.451 RESID 85 (R): CA 52.123 52.123 54.468 -2.345 RESID 85 (R): CB 31.497 31.497 32.914 -1.417 RESID 85 (R): H 8.219 8.219 8.517 -0.298 RESID 86 (D): N 123.688 123.688 121.900 1.788 RESID 86 (D): HA 4.930 4.930 4.684 0.246 RESID 86 (D): C 173.298 173.298 175.573 -2.275 RESID 86 (D): CA 50.248 50.248 52.487 -2.239 RESID 86 (D): CB 39.622 39.622 40.766 -1.144 RESID 86 (D): H 8.325 8.325 8.791 -0.466 RESID 87 (F): N 125.563 125.563 120.004 5.559 RESID 87 (F): HA 3.917 3.917 4.091 -0.174 RESID 87 (F): C 172.922 172.922 176.612 -3.690 RESID 87 (F): CA 57.123 57.123 57.953 -0.830 RESID 87 (F): CB 33.997 33.997 37.732 -3.735 RESID 87 (F): H 8.835 8.835 7.625 1.210 RESID 88 (G): N 104.822 104.822 108.977 -4.155 RESID 88 (G): C 168.629 168.629 173.813 -5.184 RESID 88 (G): CA 42.480 42.480 44.964 -2.484 RESID 88 (G): H 8.333 8.333 8.392 -0.059 RESID 89 (H): N 119.318 119.318 124.690 -5.372 RESID 89 (H): HA 4.684 4.684 4.573 0.111 RESID 89 (H): C 171.863 171.863 174.190 -2.327 RESID 89 (H): CA 52.883 52.883 55.495 -2.612 RESID 89 (H): CB 27.840 27.840 30.094 -2.254 RESID 89 (H): H 8.020 8.020 8.081 -0.061 RESID 90 (I): N 119.318 119.318 128.133 -8.815 RESID 90 (I): HA 3.883 3.883 4.168 -0.285 RESID 90 (I): C 172.641 172.641 175.460 -2.819 RESID 90 (I): CA 60.214 60.214 61.977 -1.763 RESID 90 (I): CB 35.531 35.531 38.495 -2.963 RESID 90 (I): H 9.123 9.123 8.738 0.385 RESID 91 (Q): N 126.188 126.188 126.581 -0.393 RESID 91 (Q): HA 5.230 5.230 5.529 -0.299 RESID 91 (Q): C 170.761 170.761 175.071 -4.310 RESID 91 (Q): CA 51.251 51.251 54.328 -3.077 RESID 91 (Q): CB 29.010 29.010 32.297 -3.287 RESID 91 (Q): H 8.569 8.569 8.443 0.126 RESID 92 (Y): N 114.001 114.001 113.811 0.190 RESID 92 (Y): HA 5.207 5.207 5.061 0.146 RESID 92 (Y): C 170.556 170.556 173.270 -2.714 RESID 92 (Y): CA 53.998 53.998 57.580 -3.582 RESID 92 (Y): CB 35.872 35.872 39.806 -3.934 RESID 92 (Y): H 7.808 7.808 8.812 -1.004 RESID 93 (V): N 121.500 121.500 120.473 1.027 RESID 93 (V): HA 4.291 4.291 4.278 0.013 RESID 93 (V): C 171.985 171.985 175.071 -3.086 RESID 93 (V): CA 61.498 61.498 62.040 -0.542 RESID 93 (V): CB 29.622 29.622 32.987 -3.365 RESID 93 (V): H 10.249 10.249 8.725 1.524 RESID 94 (A): N 133.375 133.375 128.996 4.379 RESID 94 (A): HA 5.049 5.049 5.026 0.023 RESID 94 (A): C 176.128 176.128 177.547 -1.419 RESID 94 (A): CA 49.623 49.623 52.893 -3.270 RESID 94 (A): CB 17.121 17.121 20.407 -3.286 RESID 94 (A): H 9.007 9.007 9.123 -0.116 RESID 95 (S): N 113.404 113.404 117.706 -4.302 RESID 95 (S): HA 5.243 5.243 5.392 -0.149 RESID 95 (S): C 170.956 170.956 173.412 -2.456 RESID 95 (S): CA 55.936 55.936 58.641 -2.705 RESID 95 (S): CB 61.880 61.880 64.065 -2.185 RESID 95 (S): H 8.130 8.130 7.923 0.207 RESID 96 (Y): N 117.750 117.750 126.317 -8.567 RESID 96 (Y): HA 5.427 5.427 4.751 0.676 RESID 96 (Y): C 169.423 169.423 173.450 -4.027 RESID 96 (Y): CA 54.735 54.735 57.623 -2.888 RESID 96 (Y): CB 37.570 37.570 43.693 -6.123 RESID 96 (Y): H 8.421 8.421 9.387 -0.966 RESID 97 (K): N 119.641 119.641 123.848 -4.207 RESID 97 (K): HA 5.311 5.311 4.818 0.493 RESID 97 (K): C 172.713 172.713 175.083 -2.370 RESID 97 (K): CA 52.245 52.245 54.502 -2.257 RESID 97 (K): CB 34.100 34.100 33.875 0.225 RESID 97 (K): H 9.256 9.256 8.830 0.426 RESID 98 (V): N 121.813 121.813 126.371 -4.558 RESID 98 (V): HA 5.063 5.063 4.146 0.917 RESID 98 (V): C 170.680 170.680 173.784 -3.104 RESID 98 (V): CA 58.998 58.998 61.667 -2.669 RESID 98 (V): CB 32.747 32.747 32.636 0.111 RESID 98 (V): H 9.971 9.971 8.836 1.135 RESID 99 (A): N 126.813 126.813 129.577 -2.764 RESID 99 (A): HA 5.654 5.654 5.283 0.371 RESID 99 (A): C 173.000 173.000 175.591 -2.591 RESID 99 (A): CA 46.497 46.497 49.603 -3.106 RESID 99 (A): CB 21.496 21.496 22.478 -0.982 RESID 99 (A): H 9.149 9.149 8.793 0.356 RESID 100 (H): N 116.813 116.813 121.040 -4.227 RESID 100 (H): HA 5.894 5.894 4.768 1.126 RESID 100 (H): C 170.442 170.442 173.958 -3.516 RESID 100 (H): CA 51.498 51.498 54.501 -3.003 RESID 100 (H): CB 30.872 30.872 34.091 -3.219 RESID 100 (H): H 9.177 9.177 8.999 0.178 RESID 101 (S): N 112.837 112.837 118.339 -5.502 RESID 101 (S): HA 4.716 4.716 5.417 -0.701 RESID 101 (S): C 171.390 171.390 173.615 -2.225 RESID 101 (S): CA 54.580 54.580 57.014 -2.434 RESID 101 (S): CB 61.560 61.560 66.467 -4.907 RESID 101 (S): H 8.715 8.715 8.638 0.077 RESID 102 (D): N 126.188 126.188 123.493 2.695 RESID 102 (D): HA 5.124 5.124 4.813 0.311 RESID 102 (D): C 173.389 173.389 176.672 -3.283 RESID 102 (D): CA 52.941 52.941 55.986 -3.045 RESID 102 (D): CB 39.625 39.625 41.739 -2.114 RESID 102 (D): H 9.113 9.113 8.842 0.271 RESID 103 (D): N 117.555 117.555 117.096 0.459 RESID 103 (D): HA 4.685 4.685 4.729 -0.044 RESID 103 (D): C 174.017 174.017 176.446 -2.429 RESID 103 (D): CA 50.520 50.520 54.858 -4.338 RESID 103 (D): CB 39.240 39.240 41.942 -2.702 RESID 103 (D): H 7.977 7.977 8.459 -0.482 RESID 104 (G): N 112.126 112.126 106.771 5.355 RESID 104 (G): C 169.676 169.676 175.073 -5.397 RESID 104 (G): CA 41.497 41.497 45.776 -4.279 RESID 104 (G): H 8.199 8.199 8.303 -0.104 RESID 105 (V): N 121.188 121.188 117.054 4.134 RESID 105 (V): HA 3.783 3.783 4.304 -0.521 RESID 105 (V): C 172.402 172.402 174.784 -2.382 RESID 105 (V): CA 60.873 60.873 63.742 -2.869 RESID 105 (V): CB 31.497 31.497 32.255 -0.758 RESID 105 (V): H 7.968 7.968 7.868 0.100 RESID 106 (Q): N 120.875 120.875 121.405 -0.530 RESID 106 (Q): HA 4.382 4.382 4.216 0.166 RESID 106 (Q): C 173.365 173.365 174.623 -1.258 RESID 106 (Q): CA 51.797 51.797 54.755 -2.958 RESID 106 (Q): CB 26.496 26.496 28.132 -1.636 RESID 106 (Q): H 8.891 8.891 7.987 0.904 RESID 107 (W): N 128.688 128.688 126.527 2.161 RESID 107 (W): HA 4.392 4.392 4.817 -0.425 RESID 107 (W): C 172.642 172.642 176.743 -4.101 RESID 107 (W): CA 54.623 54.623 54.187 0.436 RESID 107 (W): CB 28.997 28.997 28.918 0.079 RESID 107 (W): H 8.938 8.938 7.882 1.056 RESID 108 (T): N 121.500 121.500 121.061 0.439 RESID 108 (T): HA 4.200 4.200 4.580 -0.380 RESID 108 (T): C 170.541 170.541 173.418 -2.877 RESID 108 (T): CA 58.998 58.998 61.772 -2.774 RESID 108 (T): CB 67.748 67.748 70.201 -2.453 RESID 108 (T): H 8.967 8.967 9.010 -0.043 RESID 109 (V): N 128.063 128.063 122.914 5.149 RESID 109 (V): HA 4.163 4.163 4.555 -0.392 RESID 109 (V): C 173.011 173.011 175.838 -2.827 RESID 109 (V): CA 59.623 59.623 59.843 -0.220 RESID 109 (V): CB 28.997 28.997 32.499 -3.502 RESID 109 (V): H 8.720 8.720 8.603 0.117 RESID 110 (Y): N 129.625 129.625 127.188 2.437 RESID 110 (Y): HA 4.134 4.134 4.405 -0.271 RESID 110 (Y): C 172.043 172.043 175.586 -3.543 RESID 110 (Y): CA 57.742 57.742 57.469 0.273 RESID 110 (Y): CB 36.040 36.040 35.827 0.213 RESID 110 (Y): H 9.250 9.250 8.042 1.208 RESID 111 (E): N 128.688 128.688 122.958 5.730 RESID 111 (E): HA 4.582 4.582 4.468 0.114 RESID 111 (E): C 171.799 171.799 176.613 -4.814 RESID 111 (E): CA 51.498 51.498 55.564 -4.066 RESID 111 (E): CB 30.872 30.872 31.239 -0.367 RESID 111 (E): H 7.531 7.531 7.897 -0.366 RESID 112 (E): N 116.640 116.640 123.555 -6.915 RESID 112 (E): HA 4.231 4.231 4.265 -0.034 RESID 112 (E): C 173.234 173.234 177.331 -4.097 RESID 112 (E): CA 53.373 53.373 58.611 -5.238 RESID 112 (E): CB 31.497 31.497 29.966 1.531 RESID 112 (E): H 8.032 8.032 8.758 -0.726 RESID 113 (Q): N 120.026 120.026 117.445 2.581 RESID 113 (Q): HA 3.805 3.805 4.473 -0.668 RESID 113 (Q): C 173.764 173.764 176.625 -2.861 RESID 113 (Q): CA 53.756 53.756 56.373 -2.617 RESID 113 (Q): CB 23.750 23.750 31.669 -7.919 RESID 113 (Q): H 9.371 9.371 8.386 0.985 RESID 114 (G): N 104.938 104.938 105.892 -0.954 RESID 114 (G): C 171.267 171.267 173.951 -2.684 RESID 114 (G): CA 42.747 42.747 45.459 -2.712 RESID 114 (G): H 8.749 8.749 8.333 0.416 RESID 115 (S): N 113.391 113.391 116.297 -2.906 RESID 115 (S): HA 4.689 4.689 4.619 0.070 RESID 115 (S): C 170.661 170.661 174.030 -3.369 RESID 115 (S): CA 53.998 53.998 57.340 -3.342 RESID 115 (S): CB 62.940 62.940 63.828 -0.888 RESID 115 (S): H 7.480 7.480 8.666 -1.186 RESID 116 (S): N 118.362 118.362 116.469 1.893 RESID 116 (S): HA 4.127 4.127 4.310 -0.183 RESID 116 (S): C 171.149 171.149 173.543 -2.394 RESID 116 (S): CA 56.520 56.520 59.419 -2.900 RESID 116 (S): CB 60.320 60.320 62.547 -2.228 RESID 116 (S): H 8.617 8.617 8.017 0.600 RESID 117 (K): N 127.630 127.630 126.750 0.880 RESID 117 (K): HA 4.115 4.115 4.493 -0.378 RESID 117 (K): C 171.604 171.604 176.302 -4.698 RESID 117 (K): CA 52.780 52.780 55.150 -2.370 RESID 117 (K): CB 31.100 31.100 33.840 -2.740 RESID 117 (K): H 8.393 8.393 8.755 -0.362 RESID 118 (V): N 128.063 128.063 123.114 4.949 RESID 118 (V): HA 4.031 4.031 4.213 -0.182 RESID 118 (V): C 173.267 173.267 176.040 -2.773 RESID 118 (V): CA 58.998 58.998 61.904 -2.906 RESID 118 (V): CB 27.747 27.747 32.155 -4.408 RESID 118 (V): H 8.486 8.486 8.321 0.165 RESID 119 (F): N 128.375 128.375 125.721 2.654 RESID 119 (F): HA 3.955 3.955 4.519 -0.564 RESID 119 (F): C 173.331 173.331 175.767 -2.436 RESID 119 (F): CA 55.873 55.873 58.075 -2.202 RESID 119 (F): CB 36.497 36.497 39.903 -3.406 RESID 119 (F): H 9.197 9.197 8.859 0.338 RESID 120 (Q): N 119.938 119.938 120.584 -0.646 RESID 120 (Q): HA 3.980 3.980 5.205 -1.225 RESID 120 (Q): C 172.287 172.287 175.769 -3.482 RESID 120 (Q): CA 53.373 53.373 54.519 -1.146 RESID 120 (Q): CB 25.871 25.871 31.407 -5.536 RESID 120 (Q): H 8.798 8.798 8.412 0.386 RESID 121 (G): N 112.751 112.751 110.185 2.566 RESID 121 (G): C 169.807 169.807 174.263 -4.456 RESID 121 (G): CA 40.872 40.872 44.620 -3.748 RESID 121 (G): H 7.969 7.969 8.277 -0.308 RESID 122 (N): N 119.938 119.938 118.555 1.383 RESID 122 (N): HA 4.297 4.297 4.708 -0.411 RESID 122 (N): C 169.146 169.146 174.865 -5.719 RESID 122 (N): CA 53.373 53.373 54.149 -0.776 RESID 122 (N): CB 40.872 40.872 37.823 3.049 RESID 122 (N): H 8.279 8.279 8.191 0.088 RESID 123 (L): N 114.313 114.313 115.581 -1.268 RESID 123 (L): HA 3.848 3.848 3.898 -0.050 RESID 123 (L): C 172.092 172.092 175.539 -3.447 RESID 123 (L): CA 51.498 51.498 55.511 -4.013 RESID 123 (L): CB 41.497 41.497 40.343 1.153 RESID 123 (L): H 8.416 8.416 8.506 -0.090 RESID 124 (D): N 115.563 115.563 114.388 1.175 RESID 124 (D): HA 3.976 3.976 2.781 1.195 RESID 124 (D): C 171.626 171.626 176.919 -5.293 RESID 124 (D): CA 50.040 50.040 55.454 -5.414 RESID 124 (D): CB 37.480 37.480 39.954 -2.474 RESID 124 (D): H 6.768 6.768 7.647 -0.879 RESID 125 (N): N 106.813 106.813 119.595 -12.782 RESID 125 (N): HA 4.503 4.503 4.512 -0.009 RESID 125 (N): C 170.395 170.395 176.498 -6.103 RESID 125 (N): CA 52.123 52.123 55.322 -3.199 RESID 125 (N): CB 35.247 35.247 38.493 -3.246 RESID 125 (N): H 8.638 8.638 8.595 0.043 RESID 126 (N): N 113.376 113.376 116.952 -3.576 RESID 126 (N): HA 5.091 5.091 4.534 0.557 RESID 126 (N): C 174.859 174.859 176.116 -1.257 RESID 126 (N): CA 50.248 50.248 55.282 -5.034 RESID 126 (N): CB 39.622 39.622 38.427 1.195 RESID 126 (N): H 7.781 7.781 8.211 -0.430 RESID 127 (S): N 121.403 121.403 114.766 6.637 RESID 127 (S): HA 3.972 3.972 4.624 -0.652 RESID 127 (S): C 171.620 171.620 173.173 -1.553 RESID 127 (S): CA 57.630 57.630 58.132 -0.502 RESID 127 (S): CB 58.515 58.515 64.639 -6.124 RESID 127 (S): H 9.296 9.296 7.725 1.571 RESID 128 (H): N 123.065 123.065 122.753 0.312 RESID 128 (H): HA 4.528 4.528 4.853 -0.325 RESID 128 (H): C 173.986 173.986 174.472 -0.486 RESID 128 (H): CA 52.123 52.123 54.657 -2.534 RESID 128 (H): CB 29.622 29.622 31.303 -1.681 RESID 128 (H): H 9.011 9.011 8.287 0.724 RESID 129 (K): N 122.465 122.465 120.027 2.438 RESID 129 (K): HA 4.717 4.717 4.563 0.154 RESID 129 (K): C 171.766 171.766 175.052 -3.286 RESID 129 (K): CA 52.172 52.172 55.269 -3.097 RESID 129 (K): CB 31.037 31.037 34.330 -3.293 RESID 129 (K): H 8.282 8.282 8.801 -0.519 RESID 130 (K): N 134.203 134.203 128.140 6.063 RESID 130 (K): HA 5.071 5.071 4.724 0.347 RESID 130 (K): C 172.047 172.047 175.357 -3.310 RESID 130 (K): CA 51.820 51.820 55.340 -3.520 RESID 130 (K): CB 31.150 31.150 33.654 -2.504 RESID 130 (K): H 9.318 9.318 8.635 0.683 RESID 131 (N): N 124.625 124.625 125.271 -0.646 RESID 131 (N): HA 5.062 5.062 4.966 0.096 RESID 131 (N): C 169.738 169.738 175.216 -5.478 RESID 131 (N): CA 49.623 49.623 52.411 -2.788 RESID 131 (N): CB 40.247 40.247 41.117 -0.870 RESID 131 (N): H 9.109 9.109 8.671 0.438 RESID 132 (I): N 120.250 120.250 118.846 1.404 RESID 132 (I): HA 4.181 4.181 4.140 0.041 RESID 132 (I): C 173.527 173.527 176.379 -2.852 RESID 132 (I): CA 55.873 55.873 60.629 -4.756 RESID 132 (I): CB 36.497 36.497 38.516 -2.018 RESID 132 (I): H 8.528 8.528 8.249 0.279 RESID 133 (F): N 126.500 126.500 117.440 9.060 RESID 133 (F): HA 4.747 4.747 4.439 0.308 RESID 133 (F): C 173.046 173.046 174.983 -1.937 RESID 133 (F): CA 52.748 52.748 56.431 -3.683 RESID 133 (F): CB 34.622 34.622 36.334 -1.712 RESID 133 (F): H 7.928 7.928 7.784 0.144 RESID 134 (E): N 125.250 125.250 122.037 3.213 RESID 134 (E): HA 4.067 4.067 4.049 0.018 RESID 134 (E): C 174.143 174.143 176.582 -2.439 RESID 134 (E): CA 56.498 56.498 58.291 -1.793 RESID 134 (E): CB 27.121 27.121 29.720 -2.599 RESID 134 (E): H 8.537 8.537 8.274 0.263 RESID 135 (K): N 116.343 116.343 116.860 -0.517 RESID 135 (K): HA 4.872 4.872 4.570 0.302 RESID 135 (K): CA 50.045 50.045 54.480 -4.435 RESID 135 (K): CB 30.255 30.255 32.502 -2.247 RESID 135 (K): H 7.819 7.819 8.114 -0.295 RESID 136 (P): HA 4.279 4.279 4.976 -0.697 RESID 136 (P): C 172.119 172.119 176.096 -3.977 RESID 136 (P): CA 61.117 61.117 62.633 -1.516 RESID 136 (P): CB 30.550 30.550 32.430 -1.880 RESID 137 (F): N 115.563 115.563 118.080 -2.517 RESID 137 (F): HA 5.053 5.053 4.552 0.501 RESID 137 (F): C 170.026 170.026 173.812 -3.786 RESID 137 (F): CA 50.248 50.248 57.562 -7.314 RESID 137 (F): CB 38.372 38.372 42.591 -4.219 RESID 137 (F): H 6.978 6.978 8.173 -1.195 RESID 138 (M): N 118.375 118.375 120.366 -1.991 RESID 138 (M): HA 5.435 5.435 5.351 0.084 RESID 138 (M): C 173.738 173.738 174.845 -1.107 RESID 138 (M): CA 49.623 49.623 54.434 -4.811 RESID 138 (M): CB 29.160 29.160 33.400 -4.240 RESID 138 (M): H 8.373 8.373 8.689 -0.316 RESID 139 (A): N 124.000 124.000 126.631 -2.631 RESID 139 (A): HA 4.902 4.902 5.017 -0.115 RESID 139 (A): C 172.524 172.524 175.226 -2.702 RESID 139 (A): CA 49.623 49.623 51.548 -1.925 RESID 139 (A): CB 21.496 21.496 23.066 -1.570 RESID 139 (A): H 9.138 9.138 8.980 0.158 RESID 140 (R): N 118.375 118.375 120.896 -2.521 RESID 140 (R): HA 4.793 4.793 4.727 0.066 RESID 140 (R): C 169.878 169.878 175.130 -5.252 RESID 140 (R): CA 53.935 53.935 56.611 -2.676 RESID 140 (R): CB 29.432 29.432 34.318 -4.886 RESID 140 (R): H 7.584 7.584 8.561 -0.977 RESID 141 (Y): N 114.631 114.631 119.819 -5.188 RESID 141 (Y): HA 5.770 5.770 5.066 0.704 RESID 141 (Y): C 173.531 173.531 173.225 0.306 RESID 141 (Y): CA 52.569 52.569 56.769 -4.200 RESID 141 (Y): CB 40.260 40.260 41.321 -1.061 RESID 141 (Y): H 8.703 8.703 8.557 0.146 RESID 142 (V): N 120.250 120.250 122.063 -1.813 RESID 142 (V): HA 5.143 5.143 4.131 1.012 RESID 142 (V): C 171.686 171.686 173.213 -1.527 RESID 142 (V): CA 58.373 58.373 59.547 -1.175 RESID 142 (V): CB 33.997 33.997 34.405 -0.408 RESID 142 (V): H 9.028 9.028 8.541 0.487 RESID 143 (R): N 125.250 125.250 124.270 0.980 RESID 143 (R): HA 5.674 5.674 4.497 1.177 RESID 143 (R): C 172.376 172.376 174.075 -1.699 RESID 143 (R): CA 51.498 51.498 54.052 -2.554 RESID 143 (R): CB 33.060 33.060 33.837 -0.777 RESID 143 (R): H 9.607 9.607 8.540 1.067 RESID 144 (V): N 121.188 121.188 120.102 1.086 RESID 144 (V): HA 4.321 4.321 5.303 -0.982 RESID 144 (V): C 171.779 171.779 173.902 -2.123 RESID 144 (V): CA 59.623 59.623 58.981 0.642 RESID 144 (V): CB 30.247 30.247 34.926 -4.679 RESID 144 (V): H 8.708 8.708 8.929 -0.221 RESID 145 (L): N 127.200 127.200 122.333 4.867 RESID 145 (L): HA 4.226 4.226 5.127 -0.901 RESID 145 (L): CA 48.621 48.621 52.227 -3.606 RESID 145 (L): CB 38.177 38.177 46.032 -7.856 RESID 145 (L): H 8.806 8.806 8.641 0.165 RESID 146 (P): HA 4.465 4.465 3.685 0.780 RESID 146 (P): C 172.968 172.968 175.528 -2.560 RESID 146 (P): CA 61.286 61.286 62.546 -1.260 RESID 146 (P): CB 30.337 30.337 32.003 -1.666 RESID 147 (V): N 124.000 124.000 119.393 4.607 RESID 147 (V): HA 4.267 4.267 4.346 -0.079 RESID 147 (V): C 172.048 172.048 176.021 -3.973 RESID 147 (V): CA 60.873 60.873 62.357 -1.484 RESID 147 (V): CB 30.872 30.872 33.567 -2.695 RESID 147 (V): H 9.072 9.072 8.675 0.397 RESID 148 (S): N 111.753 111.753 115.440 -3.687 RESID 148 (S): HA 3.739 3.739 4.761 -1.022 RESID 148 (S): C 171.417 171.417 172.467 -1.050 RESID 148 (S): CA 54.550 54.550 57.724 -3.174 RESID 148 (S): CB 63.030 63.030 64.785 -1.755 RESID 148 (S): H 7.938 7.938 7.973 -0.035 RESID 149 (W): N 118.688 118.688 123.704 -5.016 RESID 149 (W): HA 5.193 5.193 4.932 0.261 RESID 149 (W): C 169.612 169.612 173.751 -4.139 RESID 149 (W): CA 53.373 53.373 55.555 -2.182 RESID 149 (W): CB 27.747 27.747 31.069 -3.322 RESID 149 (W): H 7.892 7.892 7.726 0.166 RESID 150 (H): N 120.563 120.563 120.338 0.225 RESID 150 (H): HA 4.419 4.419 4.616 -0.197 RESID 150 (H): C 172.754 172.754 174.861 -2.107 RESID 150 (H): CA 52.380 52.380 56.086 -3.706 RESID 150 (H): CB 27.232 27.232 32.804 -5.572 RESID 150 (H): H 8.910 8.910 8.574 0.336 RESID 151 (N): N 120.234 120.234 122.580 -2.346 RESID 151 (N): HA 3.817 3.817 4.278 -0.461 RESID 151 (N): C 172.802 172.802 174.635 -1.833 RESID 151 (N): CA 55.790 55.790 56.014 -0.223 RESID 151 (N): CB 33.860 33.860 38.097 -4.237 RESID 151 (N): H 8.834 8.834 8.980 -0.146 RESID 152 (R): N 120.345 120.345 118.398 1.947 RESID 152 (R): HA 4.284 4.284 4.596 -0.312 RESID 152 (R): C 170.460 170.460 174.268 -3.808 RESID 152 (R): CA 52.088 52.088 55.478 -3.390 RESID 152 (R): CB 32.910 32.910 32.520 0.390 RESID 152 (R): H 8.857 8.857 8.283 0.574 RESID 153 (I): N 117.125 117.125 126.176 -9.051 RESID 153 (I): HA 3.092 3.092 3.904 -0.812 RESID 153 (I): C 169.144 169.144 174.664 -5.520 RESID 153 (I): CA 58.998 58.998 62.294 -3.296 RESID 153 (I): CB 34.622 34.622 36.719 -2.097 RESID 153 (I): H 6.456 6.456 8.497 -2.041 RESID 154 (T): N 126.813 126.813 123.531 3.282 RESID 154 (T): HA 5.250 5.250 5.046 0.204 RESID 154 (T): C 170.209 170.209 173.265 -3.056 RESID 154 (T): CA 57.748 57.748 61.247 -3.499 RESID 154 (T): CB 69.624 69.624 69.701 -0.077 RESID 154 (T): H 5.970 5.970 8.306 -2.336 RESID 155 (L): N 123.766 123.766 122.669 1.097 RESID 155 (L): HA 3.699 3.699 5.530 -1.831 RESID 155 (L): C 172.607 172.607 173.950 -1.343 RESID 155 (L): CA 51.640 51.640 53.535 -1.895 RESID 155 (L): CB 47.818 47.818 45.689 2.129 RESID 155 (L): H 9.256 9.256 8.969 0.287 RESID 156 (R): N 120.868 120.868 119.955 0.913 RESID 156 (R): HA 3.825 3.825 4.812 -0.987 RESID 156 (R): C 172.255 172.255 174.362 -2.107 RESID 156 (R): CA 54.072 54.072 54.551 -0.479 RESID 156 (R): CB 33.362 33.362 31.432 1.930 RESID 156 (R): H 8.576 8.576 8.842 -0.266 RESID 157 (L): N 120.471 120.471 129.270 -8.799 RESID 157 (L): HA 5.327 5.327 4.708 0.619 RESID 157 (L): C 172.753 172.753 176.519 -3.766 RESID 157 (L): CA 52.052 52.052 54.351 -2.299 RESID 157 (L): CB 45.176 45.176 41.928 3.248 RESID 157 (L): H 7.711 7.711 8.812 -1.101 RESID 158 (E): N 120.250 120.250 124.590 -4.340 RESID 158 (E): HA 4.408 4.408 4.368 0.040 RESID 158 (E): C 171.389 171.389 174.691 -3.302 RESID 158 (E): CA 52.440 52.440 55.701 -3.261 RESID 158 (E): CB 33.990 33.990 31.692 2.299 RESID 158 (E): H 8.877 8.877 8.503 0.374 RESID 159 (L): N 126.250 126.250 122.720 3.530 RESID 159 (L): HA 5.047 5.047 4.647 0.400 RESID 159 (L): C 171.438 171.438 175.973 -4.535 RESID 159 (L): CA 50.437 50.437 53.335 -2.898 RESID 159 (L): CB 44.175 44.175 42.974 1.201 RESID 159 (L): H 9.110 9.110 8.509 0.601 RESID 160 (L): N 119.938 119.938 119.860 0.078 RESID 160 (L): HA 5.106 5.106 5.495 -0.389 RESID 160 (L): C 173.932 173.932 176.723 -2.791 RESID 160 (L): CA 48.998 48.998 52.956 -3.958 RESID 160 (L): CB 41.497 41.497 44.989 -3.492 RESID 160 (L): H 8.016 8.016 9.028 -1.012 RESID 161 (G): N 108.063 108.063 107.738 0.325 RESID 161 (G): C 169.525 169.525 173.651 -4.126 RESID 161 (G): CA 44.622 44.622 44.502 0.120 RESID 161 (G): H 8.995 8.995 8.495 0.500 RESID 162 (C): N 116.188 116.188 121.421 -5.233 RESID 162 (C): HA 5.056 5.056 4.718 0.338 RESID 162 (C): C 171.731 171.731 175.849 -4.118 RESID 162 (C): CA 52.123 52.123 59.525 -7.402 RESID 162 (C): CB 39.080 39.080 27.382 11.698 RESID 162 (C): H 8.206 8.206 8.449 -0.243 RESID 163 (L): N 124.938 124.938 118.442 6.496 RESID 163 (L): HA 4.230 4.230 3.920 0.310 RESID 163 (L): C 173.587 173.587 175.660 -2.073 RESID 163 (L): CA 52.123 52.123 55.772 -3.649 RESID 163 (L): CB 40.247 40.247 40.386 -0.139 RESID 163 (L): H 8.511 8.511 8.351 0.160 N HA C CA CB H RESID 4 (G): -1.065 ----- -1.781 -2.818 ----- -0.170 RESID 5 (H): -1.641 0.051 -1.414 -2.057 -2.397 0.409 RESID 6 (G): 1.323 ----- -2.058 -1.856 ----- -0.117 RESID 7 (C): -3.960 -0.356 -3.866 -4.516 13.303 0.019 RESID 8 (S): 2.990 -0.039 -2.719 -5.068 -2.036 0.310 RESID 9 (E): 1.862 -0.519 ----- -2.446 -3.698 0.054 RESID 10 (P): ----- -0.174 -0.853 -2.699 -2.764 ----- RESID 11 (L): 8.544 -0.612 -2.994 -1.880 -3.348 0.243 RESID 12 (G): -4.534 ----- -1.194 -1.929 ----- -1.125 RESID 13 (L): 5.615 -0.345 1.088 -0.611 -5.420 1.947 RESID 14 (K): 1.996 -0.630 -1.942 -0.188 -3.479 1.314 RESID 15 (N): -3.864 -0.352 -2.748 -4.606 -4.694 0.148 RESID 16 (N): -9.572 -0.366 -3.292 -5.800 -4.034 -0.906 RESID 17 (T): 5.926 -0.005 0.967 -0.074 -1.098 0.353 RESID 18 (I): 4.108 0.202 ----- -4.055 -1.161 -0.406 RESID 19 (P): ----- -0.139 -2.218 -2.722 -2.047 ----- RESID 20 (D): 3.909 -0.788 -1.149 1.087 -1.154 -0.037 RESID 21 (S): -4.506 -0.652 -1.906 -1.957 -6.152 0.207 RESID 22 (Q): 0.410 0.163 -3.569 -4.336 -2.833 0.270 RESID 23 (M): 2.459 0.894 -3.740 -2.907 -3.002 0.243 RESID 24 (S): 2.065 -0.176 1.075 -2.936 -1.464 0.707 RESID 25 (A): -8.829 -0.312 -3.527 -1.073 0.303 0.273 RESID 26 (S): -0.695 1.355 -2.655 -3.829 -0.340 -1.403 RESID 27 (S): 1.492 0.055 -2.861 -1.861 -3.035 -0.319 RESID 28 (S): -6.974 0.558 -4.398 0.230 -1.161 0.848 RESID 29 (Y): 5.071 -0.141 -5.759 -2.923 -1.102 0.078 RESID 30 (K): 8.766 0.487 ----- -5.281 0.368 -0.855 RESID 36 (A): ----- -0.411 -2.068 -1.142 -3.610 ----- RESID 37 (F): -1.151 -0.019 -5.185 -6.704 -3.392 -1.211 RESID 38 (G): -3.420 ----- -2.431 -2.756 ----- -1.112 RESID 39 (W): 0.216 -0.068 ----- -3.388 -1.200 0.039 RESID 41 (P): ----- -0.740 -0.995 -0.841 -4.048 ----- RESID 42 (H): -8.553 1.102 -1.679 -1.524 -2.904 -1.540 RESID 43 (L): -2.410 -0.444 -0.959 -4.895 -4.792 -1.043 RESID 44 (G): 3.356 ----- -2.005 2.145 ----- -0.132 RESID 45 (R): 5.564 0.441 -4.120 -4.138 0.830 1.177 RESID 46 (L): 4.633 -0.652 -4.712 -4.484 -0.304 -1.105 RESID 47 (D): 1.767 -0.431 -1.834 0.574 -3.719 2.182 RESID 48 (N): 0.786 0.197 -1.334 -1.982 -4.127 0.588 RESID 49 (Q): 2.158 0.171 -4.352 -3.517 -0.991 -0.028 RESID 50 (G): -1.758 ----- -4.439 -5.457 ----- -0.470 RESID 51 (K): 0.179 -0.528 -3.314 -0.229 -2.580 -0.031 RESID 52 (I): -4.624 -1.008 -2.967 -4.577 -4.442 -0.733 RESID 53 (N): 10.235 -0.031 -5.887 -4.245 -2.166 -1.411 RESID 54 (A): -2.397 -0.015 -3.972 -3.618 -1.246 -0.512 RESID 55 (W): -6.210 -0.157 -0.619 -3.826 -4.923 -1.030 RESID 56 (T): 2.725 -0.265 -3.136 -2.929 -1.559 -0.257 RESID 57 (A): 4.983 -0.486 -1.181 -0.928 -4.015 -1.257 RESID 58 (Q): 0.889 0.460 -3.899 -1.191 -3.226 0.253 RESID 59 (S): -5.017 -0.051 -2.777 -5.769 -0.096 -1.716 RESID 60 (N): 5.334 -0.224 -2.953 -6.065 -2.909 0.069 RESID 61 (S): 3.676 -0.064 -4.184 -2.949 -4.033 -1.054 RESID 62 (A): -1.020 0.367 -3.147 -3.324 -3.170 0.147 RESID 63 (K): -0.149 0.436 -2.259 -4.109 -1.863 0.060 RESID 64 (E): 1.089 0.798 ----- -4.508 -3.150 0.117 RESID 65 (W): -5.664 0.190 -3.501 -2.021 -2.471 1.042 RESID 66 (L): -3.826 -0.692 -2.800 -2.206 -2.765 -1.322 RESID 67 (Q): 1.813 0.898 -3.700 -3.050 -0.217 0.900 RESID 68 (V): 0.015 -0.226 -2.373 -2.439 -0.800 0.369 RESID 69 (D): -0.859 -0.438 -1.443 -3.439 -5.273 0.133 RESID 70 (L): -2.197 -0.383 -1.562 -1.175 -4.116 0.469 RESID 71 (G): 6.224 ----- -6.262 -3.696 ----- 0.890 RESID 72 (T): -2.161 -0.203 -4.982 -4.496 -2.824 -0.595 RESID 73 (Q): -0.011 -0.233 -1.571 -2.886 -1.650 -0.370 RESID 74 (R): 1.201 -0.152 -4.058 -3.724 -2.651 0.304 RESID 75 (Q): -1.625 -0.272 -4.333 -2.124 -3.302 -0.137 RESID 76 (V): 7.132 -0.365 -2.476 -0.686 -3.878 0.118 RESID 77 (T): -4.537 -0.313 -1.057 -3.027 -1.835 0.318 RESID 78 (G): 2.096 ----- -3.375 -2.311 ----- 0.024 RESID 79 (I): 2.133 -0.426 -4.735 -1.662 -2.719 -0.265 RESID 80 (I): 4.938 0.037 -0.997 -3.007 -3.755 -0.171 RESID 81 (T): -12.113 0.401 -1.418 -4.144 -1.034 -0.657 RESID 82 (Q): -1.373 -0.067 -1.322 -2.479 -0.319 0.408 RESID 83 (G): 2.305 ----- -2.834 -2.868 ----- 0.261 RESID 84 (A): -1.905 -0.104 -3.608 -0.382 -3.841 0.928 RESID 85 (R): -0.002 0.240 -3.451 -2.345 -1.417 -0.298 RESID 86 (D): 1.788 0.246 -2.275 -2.239 -1.144 -0.466 RESID 87 (F): 5.559 -0.174 -3.690 -0.830 -3.735 1.210 RESID 88 (G): -4.155 ----- -5.184 -2.484 ----- -0.059 RESID 89 (H): -5.372 0.111 -2.327 -2.612 -2.254 -0.061 RESID 90 (I): -8.815 -0.285 -2.819 -1.763 -2.963 0.385 RESID 91 (Q): -0.393 -0.299 -4.310 -3.077 -3.287 0.126 RESID 92 (Y): 0.190 0.146 -2.714 -3.582 -3.934 -1.004 RESID 93 (V): 1.027 0.013 -3.086 -0.542 -3.365 1.524 RESID 94 (A): 4.379 0.023 -1.419 -3.270 -3.286 -0.116 RESID 95 (S): -4.302 -0.149 -2.456 -2.705 -2.185 0.207 RESID 96 (Y): -8.567 0.676 -4.027 -2.888 -6.123 -0.966 RESID 97 (K): -4.207 0.493 -2.370 -2.257 0.225 0.426 RESID 98 (V): -4.558 0.917 -3.104 -2.669 0.111 1.135 RESID 99 (A): -2.764 0.371 -2.591 -3.106 -0.982 0.356 RESID 100 (H): -4.227 1.126 -3.516 -3.003 -3.219 0.178 RESID 101 (S): -5.502 -0.701 -2.225 -2.434 -4.907 0.077 RESID 102 (D): 2.695 0.311 -3.283 -3.045 -2.114 0.271 RESID 103 (D): 0.459 -0.044 -2.429 -4.338 -2.702 -0.482 RESID 104 (G): 5.355 ----- -5.397 -4.279 ----- -0.104 RESID 105 (V): 4.134 -0.521 -2.382 -2.869 -0.758 0.100 RESID 106 (Q): -0.530 0.166 -1.258 -2.958 -1.636 0.904 RESID 107 (W): 2.161 -0.425 -4.101 0.436 0.079 1.056 RESID 108 (T): 0.439 -0.380 -2.877 -2.774 -2.453 -0.043 RESID 109 (V): 5.149 -0.392 -2.827 -0.220 -3.502 0.117 RESID 110 (Y): 2.437 -0.271 -3.543 0.273 0.213 1.208 RESID 111 (E): 5.730 0.114 -4.814 -4.066 -0.367 -0.366 RESID 112 (E): -6.915 -0.034 -4.097 -5.238 1.531 -0.726 RESID 113 (Q): 2.581 -0.668 -2.861 -2.617 -7.919 0.985 RESID 114 (G): -0.954 ----- -2.684 -2.712 ----- 0.416 RESID 115 (S): -2.906 0.070 -3.369 -3.342 -0.888 -1.186 RESID 116 (S): 1.893 -0.183 -2.394 -2.900 -2.228 0.600 RESID 117 (K): 0.880 -0.378 -4.698 -2.370 -2.740 -0.362 RESID 118 (V): 4.949 -0.182 -2.773 -2.906 -4.408 0.165 RESID 119 (F): 2.654 -0.564 -2.436 -2.202 -3.406 0.338 RESID 120 (Q): -0.646 -1.225 -3.482 -1.146 -5.536 0.386 RESID 121 (G): 2.566 ----- -4.456 -3.748 ----- -0.308 RESID 122 (N): 1.383 -0.411 -5.719 -0.776 3.049 0.088 RESID 123 (L): -1.268 -0.050 -3.447 -4.013 1.153 -0.090 RESID 124 (D): 1.175 1.195 -5.293 -5.414 -2.474 -0.879 RESID 125 (N): -12.782 -0.009 -6.103 -3.199 -3.246 0.043 RESID 126 (N): -3.576 0.557 -1.257 -5.034 1.195 -0.430 RESID 127 (S): 6.637 -0.652 -1.553 -0.502 -6.124 1.571 RESID 128 (H): 0.312 -0.325 -0.486 -2.534 -1.681 0.724 RESID 129 (K): 2.438 0.154 -3.286 -3.097 -3.293 -0.519 RESID 130 (K): 6.063 0.347 -3.310 -3.520 -2.504 0.683 RESID 131 (N): -0.646 0.096 -5.478 -2.788 -0.870 0.438 RESID 132 (I): 1.404 0.041 -2.852 -4.756 -2.018 0.279 RESID 133 (F): 9.060 0.308 -1.937 -3.683 -1.712 0.144 RESID 134 (E): 3.213 0.018 -2.439 -1.793 -2.599 0.263 RESID 135 (K): -0.517 0.302 ----- -4.435 -2.247 -0.295 RESID 136 (P): ----- -0.697 -3.977 -1.516 -1.880 ----- RESID 137 (F): -2.517 0.501 -3.786 -7.314 -4.219 -1.195 RESID 138 (M): -1.991 0.084 -1.107 -4.811 -4.240 -0.316 RESID 139 (A): -2.631 -0.115 -2.702 -1.925 -1.570 0.158 RESID 140 (R): -2.521 0.066 -5.252 -2.676 -4.886 -0.977 RESID 141 (Y): -5.188 0.704 0.306 -4.200 -1.061 0.146 RESID 142 (V): -1.813 1.012 -1.527 -1.175 -0.408 0.487 RESID 143 (R): 0.980 1.177 -1.699 -2.554 -0.777 1.067 RESID 144 (V): 1.086 -0.982 -2.123 0.642 -4.679 -0.221 RESID 145 (L): 4.867 -0.901 ----- -3.606 -7.856 0.165 RESID 146 (P): ----- 0.780 -2.560 -1.260 -1.666 ----- RESID 147 (V): 4.607 -0.079 -3.973 -1.484 -2.695 0.397 RESID 148 (S): -3.687 -1.022 -1.050 -3.174 -1.755 -0.035 RESID 149 (W): -5.016 0.261 -4.139 -2.182 -3.322 0.166 RESID 150 (H): 0.225 -0.197 -2.107 -3.706 -5.572 0.336 RESID 151 (N): -2.346 -0.461 -1.833 -0.223 -4.237 -0.146 RESID 152 (R): 1.947 -0.312 -3.808 -3.390 0.390 0.574 RESID 153 (I): -9.051 -0.812 -5.520 -3.296 -2.097 -2.041 RESID 154 (T): 3.282 0.204 -3.056 -3.499 -0.077 -2.336 RESID 155 (L): 1.097 -1.831 -1.343 -1.895 2.129 0.287 RESID 156 (R): 0.913 -0.987 -2.107 -0.479 1.930 -0.266 RESID 157 (L): -8.799 0.619 -3.766 -2.299 3.248 -1.101 RESID 158 (E): -4.340 0.040 -3.302 -3.261 2.299 0.374 RESID 159 (L): 3.530 0.400 -4.535 -2.898 1.201 0.601 RESID 160 (L): 0.078 -0.389 -2.791 -3.958 -3.492 -1.012 RESID 161 (G): 0.325 ----- -4.126 0.120 ----- 0.500 RESID 162 (C): -5.233 0.338 -4.118 -7.402 11.698 -0.243 RESID 163 (L): 6.496 0.310 -2.073 -3.649 -0.139 0.160 DATA CS_STAT_INFO N RMS: 4.338 ppm Count: 148 Average Difference: 0.049 +/- 4.352 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 169 Average Difference: 0.100 +/- 0.547 ppm DATA CS_STAT_INFO C RMS: 3.228 ppm Count: 148 Average Difference: 2.892 +/- 1.438 ppm DATA CS_STAT_INFO CA RMS: 3.198 ppm Count: 155 Average Difference: 2.753 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 3.387 ppm Count: 141 Average Difference: 2.100 +/- 2.667 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 148 Average Difference: 0.014 +/- 0.746 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.495 -0.155 RESID 3 (S): C 172.158 172.158 174.910 -2.752 RESID 3 (S): CA 55.596 55.596 58.445 -2.849 RESID 3 (S): CB 61.140 61.140 63.708 -2.567 RESID 4 (G): N 110.700 110.700 108.335 2.365 RESID 4 (G): C 171.344 171.344 172.957 -1.613 RESID 4 (G): CA 42.540 42.540 44.325 -1.785 RESID 4 (G): H 8.419 8.419 8.413 0.006 RESID 5 (H): N 118.750 118.750 119.206 -0.456 RESID 5 (H): HA 4.496 4.496 4.521 -0.025 RESID 5 (H): C 173.122 173.122 175.450 -2.328 RESID 5 (H): CA 53.449 53.449 55.262 -1.813 RESID 5 (H): CB 27.900 27.900 30.253 -2.353 RESID 5 (H): H 8.310 8.310 8.249 0.061 RESID 6 (G): N 110.625 110.625 112.890 -2.265 RESID 6 (G): C 171.322 171.322 173.269 -1.947 RESID 6 (G): CA 42.572 42.572 44.330 -1.758 RESID 6 (G): H 8.414 8.414 8.472 -0.058 RESID 7 (C): N 118.533 118.533 119.868 -1.335 RESID 7 (C): HA 4.569 4.569 4.746 -0.177 RESID 7 (C): C 171.313 171.313 175.154 -3.841 RESID 7 (C): CA 53.315 53.315 57.551 -4.236 RESID 7 (C): CB 42.748 42.748 29.343 13.405 RESID 7 (C): H 8.322 8.322 8.122 0.200 RESID 8 (S): N 118.750 118.750 115.416 3.334 RESID 8 (S): HA 4.120 4.120 4.175 -0.055 RESID 8 (S): C 170.189 170.189 173.139 -2.950 RESID 8 (S): CA 54.031 54.031 58.934 -4.903 RESID 8 (S): CB 60.184 60.184 61.720 -1.536 RESID 8 (S): H 8.726 8.726 8.453 0.273 RESID 9 (E): N 122.438 122.438 121.291 1.147 RESID 9 (E): HA 4.389 4.389 4.830 -0.441 RESID 9 (E): CA 50.860 50.860 53.459 -2.599 RESID 9 (E): CB 27.660 27.660 30.668 -3.008 RESID 9 (E): H 8.372 8.372 8.332 0.040 RESID 10 (P): HA 4.560 4.560 4.373 0.187 RESID 10 (P): C 175.797 175.797 177.033 -1.236 RESID 10 (P): CA 59.984 59.984 65.721 -5.737 RESID 10 (P): CB 30.041 30.041 32.523 -2.482 RESID 11 (L): N 121.877 121.877 110.857 11.020 RESID 11 (L): HA 4.169 4.169 4.538 -0.369 RESID 11 (L): C 173.756 173.756 175.520 -1.764 RESID 11 (L): CA 52.713 52.713 56.743 -4.030 RESID 11 (L): CB 39.091 39.091 41.645 -2.554 RESID 11 (L): H 8.798 8.798 7.932 0.866 RESID 12 (G): N 102.751 102.751 106.129 -3.378 RESID 12 (G): C 172.634 172.634 174.278 -1.644 RESID 12 (G): CA 43.997 43.997 45.408 -1.411 RESID 12 (G): H 7.048 7.048 8.137 -1.089 RESID 13 (L): N 124.313 124.313 119.204 5.109 RESID 13 (L): HA 4.287 4.287 4.664 -0.377 RESID 13 (L): C 177.327 177.327 176.806 0.521 RESID 13 (L): CA 54.623 54.623 55.496 -0.873 RESID 13 (L): CB 37.747 37.747 42.582 -4.835 RESID 13 (L): H 9.924 9.924 7.892 2.032 RESID 14 (K): N 122.116 122.116 119.826 2.290 RESID 14 (K): HA 3.884 3.884 4.475 -0.591 RESID 14 (K): C 175.020 175.020 176.441 -1.421 RESID 14 (K): CA 57.131 57.131 57.295 -0.164 RESID 14 (K): CB 30.178 30.178 33.990 -3.812 RESID 14 (K): H 9.345 9.345 8.074 1.271 RESID 15 (N): N 112.751 112.751 115.192 -2.441 RESID 15 (N): HA 4.491 4.491 4.675 -0.184 RESID 15 (N): C 172.704 172.704 175.636 -2.932 RESID 15 (N): CA 48.998 48.998 53.889 -4.891 RESID 15 (N): CB 34.622 34.622 38.432 -3.810 RESID 15 (N): H 8.443 8.443 8.116 0.327 RESID 16 (N): N 109.313 109.313 119.347 -10.034 RESID 16 (N): HA 4.188 4.188 4.606 -0.418 RESID 16 (N): C 171.562 171.562 174.592 -3.030 RESID 16 (N): CA 49.103 49.103 54.511 -5.408 RESID 16 (N): CB 34.622 34.622 38.818 -4.196 RESID 16 (N): H 7.294 7.294 8.390 -1.096 RESID 17 (T): N 112.438 112.438 108.339 4.099 RESID 17 (T): HA 4.084 4.084 4.188 -0.104 RESID 17 (T): C 174.861 174.861 173.602 1.259 RESID 17 (T): CA 62.123 62.123 62.212 -0.090 RESID 17 (T): CB 66.498 66.498 68.251 -1.753 RESID 17 (T): H 8.265 8.265 7.827 0.438 RESID 18 (I): N 124.313 124.313 119.396 4.917 RESID 18 (I): HA 4.187 4.187 3.966 0.221 RESID 18 (I): CA 54.910 54.910 58.745 -3.835 RESID 18 (I): CB 34.970 34.970 37.180 -2.210 RESID 18 (I): H 7.719 7.719 7.993 -0.274 RESID 19 (P): HA 4.488 4.488 4.392 0.096 RESID 19 (P): C 174.187 174.187 176.476 -2.289 RESID 19 (P): CA 59.682 59.682 62.982 -3.300 RESID 19 (P): CB 30.300 30.300 32.017 -1.717 RESID 20 (D): N 120.875 120.875 113.850 7.025 RESID 20 (D): HA 4.014 4.014 3.360 0.654 RESID 20 (D): C 175.085 175.085 175.580 -0.495 RESID 20 (D): CA 55.248 55.248 55.053 0.195 RESID 20 (D): CB 37.747 37.747 38.931 -1.184 RESID 20 (D): H 8.634 8.634 8.339 0.295 RESID 21 (S): N 110.286 110.286 116.098 -5.812 RESID 21 (S): HA 4.066 4.066 4.456 -0.390 RESID 21 (S): C 173.079 173.079 174.818 -1.739 RESID 21 (S): CA 57.230 57.230 58.698 -1.468 RESID 21 (S): CB 59.603 59.603 62.034 -2.431 RESID 21 (S): H 8.031 8.031 8.390 -0.359 RESID 22 (Q): N 119.938 119.938 117.718 2.220 RESID 22 (Q): HA 4.364 4.364 4.631 -0.267 RESID 22 (Q): C 172.098 172.098 175.508 -3.410 RESID 22 (Q): CA 53.998 53.998 55.811 -1.813 RESID 22 (Q): CB 26.110 26.110 30.224 -4.114 RESID 22 (Q): H 7.678 7.678 8.235 -0.557 RESID 23 (M): N 121.500 121.500 121.016 0.484 RESID 23 (M): HA 5.302 5.302 4.614 0.688 RESID 23 (M): C 170.918 170.918 174.757 -3.839 RESID 23 (M): CA 52.871 52.871 55.951 -3.080 RESID 23 (M): CB 31.500 31.500 35.202 -3.702 RESID 23 (M): H 7.883 7.883 7.631 0.252 RESID 24 (S): N 115.858 115.858 114.538 1.320 RESID 24 (S): HA 4.623 4.623 5.044 -0.421 RESID 24 (S): C 173.500 173.500 172.680 0.820 RESID 24 (S): CA 54.611 54.611 57.773 -3.162 RESID 24 (S): CB 63.620 63.620 65.358 -1.738 RESID 24 (S): H 9.217 9.217 8.622 0.595 RESID 25 (A): N 118.063 118.063 126.936 -8.873 RESID 25 (A): HA 4.480 4.480 5.091 -0.611 RESID 25 (A): C 173.750 173.750 177.188 -3.438 RESID 25 (A): CA 48.998 48.998 49.524 -0.526 RESID 25 (A): CB 22.121 22.121 21.815 0.306 RESID 25 (A): H 8.414 8.414 8.162 0.252 RESID 26 (S): N 115.209 115.209 115.262 -0.053 RESID 26 (S): HA 5.650 5.650 3.987 1.663 RESID 26 (S): C 172.409 172.409 174.900 -2.491 RESID 26 (S): CA 57.180 57.180 60.824 -3.644 RESID 26 (S): CB 63.080 63.080 63.038 0.042 RESID 26 (S): H 7.323 7.323 8.413 -1.090 RESID 27 (S): N 112.444 112.444 112.274 0.170 RESID 27 (S): HA 4.492 4.492 4.362 0.130 RESID 27 (S): C 169.771 169.771 172.441 -2.670 RESID 27 (S): CA 55.860 55.860 58.111 -2.251 RESID 27 (S): CB 61.049 61.049 64.146 -3.097 RESID 27 (S): H 7.521 7.521 7.474 0.047 RESID 28 (S): N 111.275 111.275 117.010 -5.735 RESID 28 (S): HA 5.231 5.231 4.875 0.356 RESID 28 (S): C 169.778 169.778 175.547 -5.769 RESID 28 (S): CA 55.940 55.940 55.818 0.122 RESID 28 (S): CB 63.580 63.580 65.519 -1.938 RESID 28 (S): H 8.603 8.603 8.224 0.379 RESID 29 (Y): N 126.113 126.113 119.116 6.997 RESID 29 (Y): HA 4.126 4.126 4.118 0.008 RESID 29 (Y): C 170.819 170.819 175.480 -4.661 RESID 29 (Y): CA 55.030 55.030 59.546 -4.516 RESID 29 (Y): CB 37.430 37.430 38.220 -0.790 RESID 29 (Y): H 8.348 8.348 7.953 0.395 RESID 30 (K): N 126.567 126.567 119.219 7.348 RESID 30 (K): HA 4.297 4.297 4.101 0.196 RESID 30 (K): CA 51.700 51.700 56.156 -4.456 RESID 30 (K): CB 30.900 30.900 32.557 -1.657 RESID 30 (K): H 7.681 7.681 6.961 0.720 RESID 36 (A): HA 4.179 4.179 3.966 0.213 RESID 36 (A): C 175.027 175.027 177.052 -2.025 RESID 36 (A): CA 50.873 50.873 54.016 -3.143 RESID 36 (A): CB 15.871 15.871 17.754 -1.883 RESID 37 (F): N 117.750 117.750 116.455 1.295 RESID 37 (F): HA 4.683 4.683 4.358 0.325 RESID 37 (F): C 171.796 171.796 175.562 -3.766 RESID 37 (F): CA 52.425 52.425 57.996 -5.571 RESID 37 (F): CB 36.420 36.420 36.098 0.322 RESID 37 (F): H 7.773 7.773 8.218 -0.445 RESID 38 (G): N 103.376 103.376 106.047 -2.671 RESID 38 (G): C 170.875 170.875 174.748 -3.873 RESID 38 (G): CA 42.122 42.122 45.421 -3.299 RESID 38 (G): H 6.889 6.889 8.550 -1.661 RESID 39 (W): N 120.563 120.563 120.016 0.547 RESID 39 (W): HA 4.493 4.493 4.962 -0.469 RESID 39 (W): CA 53.373 53.373 57.282 -3.909 RESID 39 (W): CB 27.747 27.747 28.262 -0.515 RESID 39 (W): H 8.014 8.014 8.006 0.008 RESID 41 (P): HA 4.095 4.095 4.593 -0.498 RESID 41 (P): C 175.123 175.123 176.126 -1.003 RESID 41 (P): CA 62.474 62.474 62.958 -0.484 RESID 41 (P): CB 28.530 28.530 32.237 -3.707 RESID 42 (H): N 107.438 107.438 116.238 -8.800 RESID 42 (H): HA 5.363 5.363 4.303 1.060 RESID 42 (H): C 172.797 172.797 174.081 -1.284 RESID 42 (H): CA 54.623 54.623 56.750 -2.127 RESID 42 (H): CB 26.496 26.496 28.862 -2.366 RESID 42 (H): H 7.095 7.095 8.672 -1.577 RESID 43 (L): N 119.077 119.077 120.623 -1.546 RESID 43 (L): HA 4.124 4.124 4.557 -0.433 RESID 43 (L): C 177.068 177.068 178.747 -1.679 RESID 43 (L): CA 51.500 51.500 56.178 -4.678 RESID 43 (L): CB 38.010 38.010 41.391 -3.381 RESID 43 (L): H 7.362 7.362 8.364 -1.002 RESID 44 (G): N 109.626 109.626 106.342 3.284 RESID 44 (G): C 171.943 171.943 174.457 -2.514 RESID 44 (G): CA 46.497 46.497 46.425 0.072 RESID 44 (G): H 8.259 8.259 8.528 -0.269 RESID 45 (R): N 123.688 123.688 117.140 6.548 RESID 45 (R): HA 4.648 4.648 3.754 0.894 RESID 45 (R): C 172.685 172.685 174.909 -2.224 RESID 45 (R): CA 51.878 51.878 57.312 -5.434 RESID 45 (R): CB 31.146 31.146 28.822 2.324 RESID 45 (R): H 8.346 8.346 7.850 0.496 RESID 46 (L): N 125.010 125.010 121.361 3.649 RESID 46 (L): HA 3.546 3.546 4.386 -0.840 RESID 46 (L): C 172.320 172.320 175.258 -2.938 RESID 46 (L): CA 53.212 53.212 55.088 -1.876 RESID 46 (L): CB 41.790 41.790 43.456 -1.666 RESID 46 (L): H 7.469 7.469 8.012 -0.543 RESID 47 (D): N 119.625 119.625 125.468 -5.843 RESID 47 (D): HA 4.250 4.250 4.331 -0.081 RESID 47 (D): C 173.206 173.206 175.239 -2.033 RESID 47 (D): CA 53.373 53.373 55.059 -1.686 RESID 47 (D): CB 36.496 36.496 40.571 -4.074 RESID 47 (D): H 10.297 10.297 8.916 1.381 RESID 48 (N): N 119.313 119.313 117.759 1.554 RESID 48 (N): HA 4.606 4.606 4.531 0.075 RESID 48 (N): C 173.770 173.770 175.670 -1.900 RESID 48 (N): CA 52.123 52.123 53.559 -1.435 RESID 48 (N): CB 34.622 34.622 39.203 -4.581 RESID 48 (N): H 8.217 8.217 8.269 -0.052 RESID 49 (Q): N 124.313 124.313 118.558 5.755 RESID 49 (Q): HA 4.638 4.638 4.433 0.205 RESID 49 (Q): C 172.453 172.453 176.174 -3.721 RESID 49 (Q): CA 51.498 51.498 56.346 -4.848 RESID 49 (Q): CB 28.997 28.997 29.358 -0.361 RESID 49 (Q): H 8.295 8.295 8.539 -0.244 RESID 50 (G): N 108.063 108.063 111.059 -2.996 RESID 50 (G): C 169.975 169.975 173.926 -3.951 RESID 50 (G): CA 40.872 40.872 45.315 -4.443 RESID 50 (G): H 8.043 8.043 8.081 -0.038 RESID 51 (K): N 119.219 119.219 115.303 3.916 RESID 51 (K): HA 3.785 3.785 4.328 -0.543 RESID 51 (K): C 174.102 174.102 176.694 -2.592 RESID 51 (K): CA 56.329 56.329 56.638 -0.309 RESID 51 (K): CB 29.670 29.670 31.840 -2.170 RESID 51 (K): H 8.073 8.073 7.902 0.171 RESID 52 (I): N 116.500 116.500 120.628 -4.128 RESID 52 (I): HA 2.700 2.700 3.688 -0.988 RESID 52 (I): C 173.399 173.399 176.211 -2.812 RESID 52 (I): CA 58.373 58.373 63.093 -4.720 RESID 52 (I): CB 33.997 33.997 38.152 -4.155 RESID 52 (I): H 7.254 7.254 8.121 -0.867 RESID 53 (N): N 124.000 124.000 112.922 11.078 RESID 53 (N): HA 4.414 4.414 4.536 -0.122 RESID 53 (N): C 167.748 167.748 173.407 -5.659 RESID 53 (N): CA 49.623 49.623 54.067 -4.444 RESID 53 (N): CB 35.247 35.247 36.709 -1.462 RESID 53 (N): H 7.006 7.006 8.439 -1.433 RESID 54 (A): N 115.563 115.563 117.177 -1.614 RESID 54 (A): HA 4.543 4.543 4.385 0.158 RESID 54 (A): C 171.262 171.262 175.166 -3.904 RESID 54 (A): CA 47.747 47.747 51.752 -4.005 RESID 54 (A): CB 20.871 20.871 20.961 -0.090 RESID 54 (A): H 6.848 6.848 7.389 -0.541 RESID 55 (W): N 116.500 116.500 126.029 -9.529 RESID 55 (W): HA 4.780 4.780 4.762 0.018 RESID 55 (W): C 174.076 174.076 174.565 -0.489 RESID 55 (W): CA 53.373 53.373 58.059 -4.686 RESID 55 (W): CB 26.496 26.496 31.221 -4.724 RESID 55 (W): H 7.579 7.579 8.468 -0.889 RESID 56 (T): N 124.938 124.938 121.819 3.119 RESID 56 (T): HA 4.751 4.751 4.935 -0.184 RESID 56 (T): C 169.682 169.682 172.613 -2.931 RESID 56 (T): CA 56.498 56.498 59.798 -3.300 RESID 56 (T): CB 69.624 69.624 71.595 -1.971 RESID 56 (T): H 7.493 7.493 7.514 -0.021 RESID 57 (A): N 126.813 126.813 121.724 5.089 RESID 57 (A): HA 3.680 3.680 4.019 -0.339 RESID 57 (A): C 175.139 175.139 176.485 -1.346 RESID 57 (A): CA 48.373 48.373 50.115 -1.742 RESID 57 (A): CB 16.496 16.496 20.300 -3.804 RESID 57 (A): H 6.501 6.501 7.782 -1.281 RESID 58 (Q): N 121.188 121.188 121.009 0.179 RESID 58 (Q): HA 4.639 4.639 4.191 0.448 RESID 58 (Q): C 172.093 172.093 177.565 -5.472 RESID 58 (Q): CA 56.720 56.720 58.320 -1.600 RESID 58 (Q): CB 26.140 26.140 29.367 -3.227 RESID 58 (Q): H 8.608 8.608 8.581 0.027 RESID 59 (S): N 109.483 109.483 115.788 -6.305 RESID 59 (S): HA 4.285 4.285 4.409 -0.124 RESID 59 (S): C 171.207 171.207 172.907 -1.700 RESID 59 (S): CA 52.930 52.930 58.205 -5.275 RESID 59 (S): CB 63.130 63.130 63.419 -0.289 RESID 59 (S): H 6.743 6.743 7.816 -1.073 RESID 60 (N): N 119.313 119.313 115.452 3.861 RESID 60 (N): HA 3.983 3.983 4.089 -0.106 RESID 60 (N): C 170.818 170.818 173.454 -2.636 RESID 60 (N): CA 47.747 47.747 53.517 -5.770 RESID 60 (N): CB 33.997 33.997 37.755 -3.758 RESID 60 (N): H 8.145 8.145 7.946 0.199 RESID 61 (S): N 117.331 117.331 112.848 4.483 RESID 61 (S): HA 4.581 4.581 4.480 0.101 RESID 61 (S): C 169.688 169.688 173.875 -4.187 RESID 61 (S): CA 54.030 54.030 56.266 -2.236 RESID 61 (S): CB 62.306 62.306 64.603 -2.297 RESID 61 (S): H 6.349 6.349 7.328 -0.979 RESID 62 (A): N 123.063 123.063 123.162 -0.099 RESID 62 (A): HA 4.625 4.625 4.460 0.165 RESID 62 (A): C 175.129 175.129 177.489 -2.360 RESID 62 (A): CA 50.248 50.248 53.276 -3.028 RESID 62 (A): CB 15.871 15.871 18.956 -3.085 RESID 62 (A): H 8.812 8.812 8.403 0.409 RESID 63 (K): N 117.895 117.895 118.120 -0.225 RESID 63 (K): HA 4.467 4.467 4.302 0.165 RESID 63 (K): C 173.977 173.977 175.835 -1.858 RESID 63 (K): CA 53.351 53.351 55.992 -2.641 RESID 63 (K): CB 29.777 29.777 31.876 -2.099 RESID 63 (K): H 8.107 8.107 7.893 0.214 RESID 64 (E): N 119.625 119.625 119.031 0.594 RESID 64 (E): HA 4.350 4.350 3.768 0.582 RESID 64 (E): CA 52.410 52.410 55.747 -3.337 RESID 64 (E): CB 27.230 27.230 30.633 -3.403 RESID 64 (E): H 7.389 7.389 7.416 -0.027 RESID 65 (W): N 111.188 111.188 116.069 -4.881 RESID 65 (W): HA 5.004 5.004 4.821 0.183 RESID 65 (W): C 169.955 169.955 173.307 -3.352 RESID 65 (W): CA 53.373 53.373 55.605 -2.232 RESID 65 (W): CB 28.372 28.372 30.914 -2.542 RESID 65 (W): H 8.747 8.747 7.568 1.179 RESID 66 (L): N 119.000 119.000 123.072 -4.072 RESID 66 (L): HA 4.184 4.184 4.516 -0.332 RESID 66 (L): C 171.627 171.627 174.528 -2.901 RESID 66 (L): CA 50.880 50.880 53.833 -2.953 RESID 66 (L): CB 42.040 42.040 44.717 -2.677 RESID 66 (L): H 7.322 7.322 8.522 -1.200 RESID 67 (Q): N 126.813 126.813 125.042 1.771 RESID 67 (Q): HA 5.473 5.473 4.746 0.727 RESID 67 (Q): C 170.955 170.955 174.783 -3.828 RESID 67 (Q): CA 51.498 51.498 54.428 -2.930 RESID 67 (Q): CB 31.450 31.450 32.073 -0.623 RESID 67 (Q): H 9.649 9.649 8.893 0.756 RESID 68 (V): N 123.688 123.688 124.070 -0.382 RESID 68 (V): HA 4.553 4.553 4.619 -0.066 RESID 68 (V): C 171.409 171.409 174.264 -2.855 RESID 68 (V): CA 58.373 58.373 60.960 -2.587 RESID 68 (V): CB 33.372 33.372 33.507 -0.135 RESID 68 (V): H 9.274 9.274 8.456 0.818 RESID 69 (D): N 125.563 125.563 126.464 -0.901 RESID 69 (D): HA 4.728 4.728 5.210 -0.482 RESID 69 (D): C 173.626 173.626 175.070 -1.444 RESID 69 (D): CA 49.523 49.523 53.455 -3.932 RESID 69 (D): CB 39.057 39.057 43.719 -4.662 RESID 69 (D): H 8.697 8.697 8.639 0.058 RESID 70 (L): N 124.313 124.313 127.519 -3.206 RESID 70 (L): HA 3.995 3.995 4.642 -0.647 RESID 70 (L): C 176.284 176.284 178.421 -2.137 RESID 70 (L): CA 53.360 53.360 54.918 -1.558 RESID 70 (L): CB 38.995 38.995 43.063 -4.068 RESID 70 (L): H 9.392 9.392 8.806 0.586 RESID 71 (G): N 111.501 111.501 107.091 4.410 RESID 71 (G): C 169.373 169.373 175.244 -5.871 RESID 71 (G): CA 42.747 42.747 46.503 -3.756 RESID 71 (G): H 9.004 9.004 8.136 0.868 RESID 72 (T): N 112.126 112.126 112.723 -0.597 RESID 72 (T): HA 4.165 4.165 4.368 -0.203 RESID 72 (T): C 168.700 168.700 173.807 -5.107 RESID 72 (T): CA 56.498 56.498 60.773 -4.274 RESID 72 (T): CB 66.498 66.498 69.249 -2.751 RESID 72 (T): H 7.314 7.314 7.812 -0.498 RESID 73 (Q): N 120.250 120.250 120.019 0.231 RESID 73 (Q): HA 3.844 3.844 4.183 -0.339 RESID 73 (Q): C 172.891 172.891 174.699 -1.808 RESID 73 (Q): CA 53.998 53.998 56.893 -2.895 RESID 73 (Q): CB 26.496 26.496 27.735 -1.239 RESID 73 (Q): H 7.837 7.837 8.260 -0.423 RESID 74 (R): N 124.313 124.313 121.551 2.762 RESID 74 (R): HA 4.627 4.627 4.754 -0.127 RESID 74 (R): C 171.255 171.255 175.431 -4.176 RESID 74 (R): CA 50.248 50.248 53.910 -3.663 RESID 74 (R): CB 30.872 30.872 32.993 -2.121 RESID 74 (R): H 8.445 8.445 8.241 0.204 RESID 75 (Q): N 121.188 121.188 123.300 -2.112 RESID 75 (Q): HA 4.643 4.643 4.671 -0.028 RESID 75 (Q): C 171.250 171.250 175.821 -4.571 RESID 75 (Q): CA 53.141 53.141 55.536 -2.395 RESID 75 (Q): CB 26.549 26.549 29.384 -2.835 RESID 75 (Q): H 8.554 8.554 8.679 -0.125 RESID 76 (V): N 130.250 130.250 122.595 7.655 RESID 76 (V): HA 4.254 4.254 4.573 -0.319 RESID 76 (V): C 172.746 172.746 175.481 -2.735 RESID 76 (V): CA 60.248 60.248 60.989 -0.741 RESID 76 (V): CB 28.997 28.997 32.572 -3.575 RESID 76 (V): H 8.880 8.880 9.010 -0.130 RESID 77 (T): N 113.376 113.376 117.913 -4.537 RESID 77 (T): HA 4.386 4.386 4.664 -0.278 RESID 77 (T): C 172.844 172.844 174.020 -1.176 RESID 77 (T): CA 58.373 58.373 61.883 -3.510 RESID 77 (T): CB 67.748 67.748 69.574 -1.826 RESID 77 (T): H 9.274 9.274 9.086 0.188 RESID 78 (G): N 110.563 110.563 108.643 1.920 RESID 78 (G): C 168.437 168.437 171.860 -3.423 RESID 78 (G): CA 43.372 43.372 45.375 -2.003 RESID 78 (G): H 7.637 7.637 7.534 0.103 RESID 79 (I): N 117.729 117.729 117.985 -0.256 RESID 79 (I): HA 4.807 4.807 4.995 -0.188 RESID 79 (I): C 168.322 168.322 173.532 -5.210 RESID 79 (I): CA 56.969 56.969 59.265 -2.296 RESID 79 (I): CB 39.529 39.529 41.849 -2.320 RESID 79 (I): H 8.401 8.401 8.571 -0.170 RESID 80 (I): N 124.625 124.625 122.772 1.853 RESID 80 (I): HA 5.065 5.065 4.792 0.273 RESID 80 (I): C 172.553 172.553 173.699 -1.146 RESID 80 (I): CA 57.123 57.123 59.562 -2.439 RESID 80 (I): CB 38.372 38.372 42.060 -3.688 RESID 80 (I): H 8.599 8.599 8.857 -0.258 RESID 81 (T): N 112.126 112.126 123.330 -11.204 RESID 81 (T): HA 5.563 5.563 5.403 0.160 RESID 81 (T): C 171.547 171.547 172.895 -1.348 RESID 81 (T): CA 57.123 57.123 59.708 -2.585 RESID 81 (T): CB 70.249 70.249 70.634 -0.385 RESID 81 (T): H 8.116 8.116 8.520 -0.404 RESID 82 (Q): N 124.313 124.313 123.813 0.500 RESID 82 (Q): HA 4.738 4.738 4.900 -0.162 RESID 82 (Q): C 173.459 173.459 174.414 -0.955 RESID 82 (Q): CA 51.840 51.840 54.186 -2.346 RESID 82 (Q): CB 33.430 33.430 34.560 -1.130 RESID 82 (Q): H 8.833 8.833 8.418 0.415 RESID 83 (G): N 112.703 112.703 106.897 5.806 RESID 83 (G): C 170.042 170.042 172.510 -2.468 RESID 83 (G): CA 41.939 41.939 43.540 -1.601 RESID 83 (G): H 8.898 8.898 8.156 0.742 RESID 84 (A): N 119.938 119.938 121.830 -1.892 RESID 84 (A): HA 4.619 4.619 4.814 -0.195 RESID 84 (A): C 171.587 171.587 174.946 -3.359 RESID 84 (A): CA 50.248 50.248 50.177 0.071 RESID 84 (A): CB 18.371 18.371 21.970 -3.599 RESID 84 (A): H 9.176 9.176 8.407 0.769 RESID 85 (R): N 118.063 118.063 116.759 1.304 RESID 85 (R): HA 5.149 5.149 5.164 -0.015 RESID 85 (R): C 171.346 171.346 174.757 -3.411 RESID 85 (R): CA 52.123 52.123 54.227 -2.104 RESID 85 (R): CB 31.497 31.497 33.475 -1.978 RESID 85 (R): H 8.219 8.219 8.258 -0.039 RESID 86 (D): N 123.688 123.688 122.027 1.661 RESID 86 (D): HA 4.930 4.930 4.446 0.484 RESID 86 (D): C 173.298 173.298 176.042 -2.744 RESID 86 (D): CA 50.248 50.248 53.312 -3.064 RESID 86 (D): CB 39.622 39.622 39.878 -0.256 RESID 86 (D): H 8.325 8.325 8.630 -0.305 RESID 87 (F): N 125.563 125.563 120.004 5.559 RESID 87 (F): HA 3.917 3.917 4.105 -0.188 RESID 87 (F): C 172.922 172.922 175.233 -2.311 RESID 87 (F): CA 57.123 57.123 58.834 -1.711 RESID 87 (F): CB 33.997 33.997 37.038 -3.041 RESID 87 (F): H 8.835 8.835 7.854 0.981 RESID 88 (G): N 104.822 104.822 103.776 1.046 RESID 88 (G): C 168.629 168.629 173.324 -4.695 RESID 88 (G): CA 42.480 42.480 45.212 -2.732 RESID 88 (G): H 8.333 8.333 7.933 0.400 RESID 89 (H): N 119.318 119.318 122.655 -3.337 RESID 89 (H): HA 4.684 4.684 4.470 0.214 RESID 89 (H): C 171.863 171.863 174.953 -3.090 RESID 89 (H): CA 52.883 52.883 56.185 -3.302 RESID 89 (H): CB 27.840 27.840 29.639 -1.799 RESID 89 (H): H 8.020 8.020 7.724 0.296 RESID 90 (I): N 119.318 119.318 126.575 -7.257 RESID 90 (I): HA 3.883 3.883 4.169 -0.286 RESID 90 (I): C 172.641 172.641 175.839 -3.198 RESID 90 (I): CA 60.214 60.214 62.576 -2.362 RESID 90 (I): CB 35.531 35.531 37.503 -1.972 RESID 90 (I): H 9.123 9.123 8.737 0.386 RESID 91 (Q): N 126.188 126.188 126.056 0.132 RESID 91 (Q): HA 5.230 5.230 5.001 0.229 RESID 91 (Q): C 170.761 170.761 174.477 -3.716 RESID 91 (Q): CA 51.251 51.251 54.044 -2.793 RESID 91 (Q): CB 29.010 29.010 32.178 -3.168 RESID 91 (Q): H 8.569 8.569 8.528 0.041 RESID 92 (Y): N 114.001 114.001 120.715 -6.714 RESID 92 (Y): HA 5.207 5.207 4.837 0.370 RESID 92 (Y): C 170.556 170.556 173.336 -2.780 RESID 92 (Y): CA 53.998 53.998 58.239 -4.241 RESID 92 (Y): CB 35.872 35.872 42.383 -6.511 RESID 92 (Y): H 7.808 7.808 8.968 -1.160 RESID 93 (V): N 121.500 121.500 120.982 0.518 RESID 93 (V): HA 4.291 4.291 4.691 -0.400 RESID 93 (V): C 171.985 171.985 174.277 -2.292 RESID 93 (V): CA 61.498 61.498 59.498 2.000 RESID 93 (V): CB 29.622 29.622 33.867 -4.245 RESID 93 (V): H 10.249 10.249 7.387 2.862 RESID 94 (A): N 133.375 133.375 131.216 2.159 RESID 94 (A): HA 5.049 5.049 4.758 0.291 RESID 94 (A): C 176.128 176.128 178.152 -2.024 RESID 94 (A): CA 49.623 49.623 53.542 -3.919 RESID 94 (A): CB 17.121 17.121 19.809 -2.688 RESID 94 (A): H 9.007 9.007 8.821 0.186 RESID 95 (S): N 113.404 113.404 115.619 -2.215 RESID 95 (S): HA 5.243 5.243 5.272 -0.029 RESID 95 (S): C 170.956 170.956 173.248 -2.292 RESID 95 (S): CA 55.936 55.936 58.129 -2.193 RESID 95 (S): CB 61.880 61.880 64.187 -2.307 RESID 95 (S): H 8.130 8.130 7.923 0.207 RESID 96 (Y): N 117.750 117.750 121.538 -3.788 RESID 96 (Y): HA 5.427 5.427 5.063 0.364 RESID 96 (Y): C 169.423 169.423 173.272 -3.849 RESID 96 (Y): CA 54.735 54.735 56.423 -1.688 RESID 96 (Y): CB 37.570 37.570 40.765 -3.195 RESID 96 (Y): H 8.421 8.421 8.802 -0.381 RESID 97 (K): N 119.641 119.641 122.770 -3.129 RESID 97 (K): HA 5.311 5.311 4.718 0.593 RESID 97 (K): C 172.713 172.713 174.157 -1.444 RESID 97 (K): CA 52.245 52.245 54.974 -2.729 RESID 97 (K): CB 34.100 34.100 35.048 -0.948 RESID 97 (K): H 9.256 9.256 8.542 0.714 RESID 98 (V): N 121.813 121.813 126.849 -5.036 RESID 98 (V): HA 5.063 5.063 4.880 0.183 RESID 98 (V): C 170.680 170.680 174.105 -3.425 RESID 98 (V): CA 58.998 58.998 59.864 -0.866 RESID 98 (V): CB 32.747 32.747 34.153 -1.405 RESID 98 (V): H 9.971 9.971 8.668 1.303 RESID 99 (A): N 126.813 126.813 131.534 -4.721 RESID 99 (A): HA 5.654 5.654 5.048 0.606 RESID 99 (A): C 173.000 173.000 175.526 -2.526 RESID 99 (A): CA 46.497 46.497 49.863 -3.366 RESID 99 (A): CB 21.496 21.496 22.551 -1.055 RESID 99 (A): H 9.149 9.149 9.186 -0.037 RESID 100 (H): N 116.813 116.813 118.748 -1.935 RESID 100 (H): HA 5.894 5.894 4.752 1.142 RESID 100 (H): C 170.442 170.442 173.704 -3.262 RESID 100 (H): CA 51.498 51.498 54.615 -3.117 RESID 100 (H): CB 30.872 30.872 33.626 -2.754 RESID 100 (H): H 9.177 9.177 8.659 0.518 RESID 101 (S): N 112.837 112.837 115.959 -3.122 RESID 101 (S): HA 4.716 4.716 5.440 -0.724 RESID 101 (S): C 171.390 171.390 173.618 -2.228 RESID 101 (S): CA 54.580 54.580 55.960 -1.380 RESID 101 (S): CB 61.560 61.560 65.758 -4.198 RESID 101 (S): H 8.715 8.715 8.665 0.050 RESID 102 (D): N 126.188 126.188 127.311 -1.123 RESID 102 (D): HA 5.124 5.124 4.875 0.249 RESID 102 (D): C 173.389 173.389 176.682 -3.293 RESID 102 (D): CA 52.941 52.941 55.569 -2.627 RESID 102 (D): CB 39.625 39.625 41.780 -2.155 RESID 102 (D): H 9.113 9.113 8.836 0.277 RESID 103 (D): N 117.555 117.555 116.664 0.891 RESID 103 (D): HA 4.685 4.685 4.708 -0.023 RESID 103 (D): C 174.017 174.017 176.778 -2.761 RESID 103 (D): CA 50.520 50.520 55.252 -4.732 RESID 103 (D): CB 39.240 39.240 42.763 -3.523 RESID 103 (D): H 7.977 7.977 8.438 -0.461 RESID 104 (G): N 112.126 112.126 108.283 3.843 RESID 104 (G): C 169.676 169.676 175.168 -5.492 RESID 104 (G): CA 41.497 41.497 46.244 -4.747 RESID 104 (G): H 8.199 8.199 7.881 0.318 RESID 105 (V): N 121.188 121.188 120.495 0.693 RESID 105 (V): HA 3.783 3.783 4.140 -0.357 RESID 105 (V): C 172.402 172.402 174.833 -2.431 RESID 105 (V): CA 60.873 60.873 63.161 -2.288 RESID 105 (V): CB 31.497 31.497 32.616 -1.119 RESID 105 (V): H 7.968 7.968 7.929 0.039 RESID 106 (Q): N 120.875 120.875 120.706 0.169 RESID 106 (Q): HA 4.382 4.382 4.142 0.240 RESID 106 (Q): C 173.365 173.365 175.176 -1.811 RESID 106 (Q): CA 51.797 51.797 54.694 -2.897 RESID 106 (Q): CB 26.496 26.496 28.242 -1.746 RESID 106 (Q): H 8.891 8.891 8.096 0.795 RESID 107 (W): N 128.688 128.688 127.398 1.290 RESID 107 (W): HA 4.392 4.392 5.002 -0.610 RESID 107 (W): C 172.642 172.642 176.548 -3.906 RESID 107 (W): CA 54.623 54.623 53.875 0.748 RESID 107 (W): CB 28.997 28.997 28.467 0.530 RESID 107 (W): H 8.938 8.938 8.194 0.744 RESID 108 (T): N 121.500 121.500 121.884 -0.384 RESID 108 (T): HA 4.200 4.200 4.359 -0.159 RESID 108 (T): C 170.541 170.541 174.334 -3.793 RESID 108 (T): CA 58.998 58.998 62.518 -3.520 RESID 108 (T): CB 67.748 67.748 68.809 -1.061 RESID 108 (T): H 8.967 8.967 8.987 -0.020 RESID 109 (V): N 128.063 128.063 123.881 4.182 RESID 109 (V): HA 4.163 4.163 4.022 0.141 RESID 109 (V): C 173.011 173.011 174.547 -1.536 RESID 109 (V): CA 59.623 59.623 59.241 0.382 RESID 109 (V): CB 28.997 28.997 33.212 -4.215 RESID 109 (V): H 8.720 8.720 7.789 0.931 RESID 110 (Y): N 129.625 129.625 119.502 10.123 RESID 110 (Y): HA 4.134 4.134 4.649 -0.515 RESID 110 (Y): C 172.043 172.043 175.352 -3.309 RESID 110 (Y): CA 57.742 57.742 56.444 1.298 RESID 110 (Y): CB 36.040 36.040 37.218 -1.178 RESID 110 (Y): H 9.250 9.250 8.264 0.986 RESID 111 (E): N 128.688 128.688 122.691 5.997 RESID 111 (E): HA 4.582 4.582 4.502 0.080 RESID 111 (E): C 171.799 171.799 176.368 -4.569 RESID 111 (E): CA 51.498 51.498 56.915 -5.417 RESID 111 (E): CB 30.872 30.872 30.594 0.278 RESID 111 (E): H 7.531 7.531 8.429 -0.898 RESID 112 (E): N 116.640 116.640 119.407 -2.767 RESID 112 (E): HA 4.231 4.231 4.306 -0.075 RESID 112 (E): C 173.234 173.234 176.985 -3.751 RESID 112 (E): CA 53.373 53.373 57.304 -3.931 RESID 112 (E): CB 31.497 31.497 29.967 1.530 RESID 112 (E): H 8.032 8.032 8.641 -0.609 RESID 113 (Q): N 120.026 120.026 120.419 -0.393 RESID 113 (Q): HA 3.805 3.805 4.168 -0.363 RESID 113 (Q): C 173.764 173.764 176.675 -2.911 RESID 113 (Q): CA 53.756 53.756 57.742 -3.986 RESID 113 (Q): CB 23.750 23.750 29.079 -5.329 RESID 113 (Q): H 9.371 9.371 8.536 0.835 RESID 114 (G): N 104.938 104.938 106.347 -1.409 RESID 114 (G): C 171.267 171.267 174.483 -3.216 RESID 114 (G): CA 42.747 42.747 45.492 -2.745 RESID 114 (G): H 8.749 8.749 8.263 0.486 RESID 115 (S): N 113.391 113.391 116.009 -2.618 RESID 115 (S): HA 4.689 4.689 4.657 0.032 RESID 115 (S): C 170.661 170.661 173.525 -2.864 RESID 115 (S): CA 53.998 53.998 58.697 -4.699 RESID 115 (S): CB 62.940 62.940 64.597 -1.657 RESID 115 (S): H 7.480 7.480 8.177 -0.697 RESID 116 (S): N 118.362 118.362 114.979 3.383 RESID 116 (S): HA 4.127 4.127 4.585 -0.458 RESID 116 (S): C 171.149 171.149 172.666 -1.517 RESID 116 (S): CA 56.520 56.520 58.192 -1.672 RESID 116 (S): CB 60.320 60.320 64.008 -3.688 RESID 116 (S): H 8.617 8.617 7.777 0.840 RESID 117 (K): N 127.630 127.630 122.390 5.240 RESID 117 (K): HA 4.115 4.115 4.573 -0.458 RESID 117 (K): C 171.604 171.604 176.330 -4.726 RESID 117 (K): CA 52.780 52.780 54.717 -1.937 RESID 117 (K): CB 31.100 31.100 34.410 -3.310 RESID 117 (K): H 8.393 8.393 7.906 0.487 RESID 118 (V): N 128.063 128.063 117.199 10.864 RESID 118 (V): HA 4.031 4.031 4.187 -0.156 RESID 118 (V): C 173.267 173.267 175.391 -2.124 RESID 118 (V): CA 58.998 58.998 62.511 -3.513 RESID 118 (V): CB 27.747 27.747 32.875 -5.128 RESID 118 (V): H 8.486 8.486 8.050 0.436 RESID 119 (F): N 128.375 128.375 122.133 6.242 RESID 119 (F): HA 3.955 3.955 4.637 -0.682 RESID 119 (F): C 173.331 173.331 174.593 -1.262 RESID 119 (F): CA 55.873 55.873 56.705 -0.832 RESID 119 (F): CB 36.497 36.497 39.210 -2.713 RESID 119 (F): H 9.197 9.197 8.260 0.937 RESID 120 (Q): N 119.938 119.938 123.597 -3.659 RESID 120 (Q): HA 3.980 3.980 4.916 -0.936 RESID 120 (Q): C 172.287 172.287 175.708 -3.421 RESID 120 (Q): CA 53.373 53.373 54.083 -0.710 RESID 120 (Q): CB 25.871 25.871 30.811 -4.940 RESID 120 (Q): H 8.798 8.798 8.425 0.373 RESID 121 (G): N 112.751 112.751 111.163 1.588 RESID 121 (G): C 169.807 169.807 172.447 -2.640 RESID 121 (G): CA 40.872 40.872 44.870 -3.998 RESID 121 (G): H 7.969 7.969 8.216 -0.247 RESID 122 (N): N 119.938 119.938 118.139 1.799 RESID 122 (N): HA 4.297 4.297 5.395 -1.098 RESID 122 (N): C 169.146 169.146 175.139 -5.993 RESID 122 (N): CA 53.373 53.373 52.014 1.359 RESID 122 (N): CB 40.872 40.872 40.010 0.862 RESID 122 (N): H 8.279 8.279 8.467 -0.188 RESID 123 (L): N 114.313 114.313 120.104 -5.791 RESID 123 (L): HA 3.848 3.848 4.468 -0.620 RESID 123 (L): C 172.092 172.092 175.356 -3.264 RESID 123 (L): CA 51.498 51.498 53.790 -2.292 RESID 123 (L): CB 41.497 41.497 41.320 0.177 RESID 123 (L): H 8.416 8.416 7.981 0.435 RESID 124 (D): N 115.563 115.563 116.741 -1.178 RESID 124 (D): HA 3.976 3.976 4.188 -0.212 RESID 124 (D): C 171.626 171.626 175.864 -4.238 RESID 124 (D): CA 50.040 50.040 55.510 -5.470 RESID 124 (D): CB 37.480 37.480 40.743 -3.263 RESID 124 (D): H 6.768 6.768 7.861 -1.093 RESID 125 (N): N 106.813 106.813 116.962 -10.149 RESID 125 (N): HA 4.503 4.503 4.639 -0.137 RESID 125 (N): C 170.395 170.395 174.666 -4.271 RESID 125 (N): CA 52.123 52.123 53.774 -1.651 RESID 125 (N): CB 35.247 35.247 38.989 -3.742 RESID 125 (N): H 8.638 8.638 8.531 0.107 RESID 126 (N): N 113.376 113.376 117.892 -4.516 RESID 126 (N): HA 5.091 5.091 4.731 0.360 RESID 126 (N): C 174.859 174.859 174.234 0.625 RESID 126 (N): CA 50.248 50.248 53.163 -2.915 RESID 126 (N): CB 39.622 39.622 38.848 0.774 RESID 126 (N): H 7.781 7.781 7.967 -0.186 RESID 127 (S): N 121.403 121.403 114.977 6.426 RESID 127 (S): HA 3.972 3.972 4.720 -0.748 RESID 127 (S): C 171.620 171.620 172.666 -1.046 RESID 127 (S): CA 57.630 57.630 57.727 -0.097 RESID 127 (S): CB 58.515 58.515 65.082 -6.567 RESID 127 (S): H 9.296 9.296 7.436 1.860 RESID 128 (H): N 123.065 123.065 121.151 1.914 RESID 128 (H): HA 4.528 4.528 5.722 -1.194 RESID 128 (H): C 173.986 173.986 174.705 -0.719 RESID 128 (H): CA 52.123 52.123 53.872 -1.749 RESID 128 (H): CB 29.622 29.622 31.260 -1.638 RESID 128 (H): H 9.011 9.011 8.831 0.180 RESID 129 (K): N 122.465 122.465 122.924 -0.459 RESID 129 (K): HA 4.717 4.717 4.206 0.511 RESID 129 (K): C 171.766 171.766 174.703 -2.937 RESID 129 (K): CA 52.172 52.172 56.388 -4.216 RESID 129 (K): CB 31.037 31.037 34.838 -3.801 RESID 129 (K): H 8.282 8.282 8.673 -0.391 RESID 130 (K): N 134.203 134.203 118.231 15.972 RESID 130 (K): HA 5.071 5.071 4.440 0.631 RESID 130 (K): C 172.047 172.047 175.125 -3.078 RESID 130 (K): CA 51.820 51.820 56.944 -5.125 RESID 130 (K): CB 31.150 31.150 33.701 -2.551 RESID 130 (K): H 9.318 9.318 8.316 1.002 RESID 131 (N): N 124.625 124.625 117.573 7.052 RESID 131 (N): HA 5.062 5.062 4.992 0.070 RESID 131 (N): C 169.738 169.738 173.359 -3.621 RESID 131 (N): CA 49.623 49.623 53.211 -3.588 RESID 131 (N): CB 40.247 40.247 42.069 -1.822 RESID 131 (N): H 9.109 9.109 8.073 1.036 RESID 132 (I): N 120.250 120.250 121.187 -0.937 RESID 132 (I): HA 4.181 4.181 4.349 -0.168 RESID 132 (I): C 173.527 173.527 175.384 -1.857 RESID 132 (I): CA 55.873 55.873 59.599 -3.726 RESID 132 (I): CB 36.497 36.497 40.824 -4.327 RESID 132 (I): H 8.528 8.528 8.063 0.465 RESID 133 (F): N 126.500 126.500 118.408 8.092 RESID 133 (F): HA 4.747 4.747 4.584 0.163 RESID 133 (F): C 173.046 173.046 175.060 -2.014 RESID 133 (F): CA 52.748 52.748 56.225 -3.477 RESID 133 (F): CB 34.622 34.622 37.388 -2.766 RESID 133 (F): H 7.928 7.928 8.626 -0.698 RESID 134 (E): N 125.250 125.250 120.855 4.395 RESID 134 (E): HA 4.067 4.067 3.772 0.295 RESID 134 (E): C 174.143 174.143 176.726 -2.583 RESID 134 (E): CA 56.498 56.498 57.862 -1.365 RESID 134 (E): CB 27.121 27.121 29.741 -2.620 RESID 134 (E): H 8.537 8.537 7.436 1.101 RESID 135 (K): N 116.343 116.343 117.666 -1.323 RESID 135 (K): HA 4.872 4.872 4.597 0.275 RESID 135 (K): CA 50.045 50.045 55.100 -5.055 RESID 135 (K): CB 30.255 30.255 33.607 -3.352 RESID 135 (K): H 7.819 7.819 7.878 -0.059 RESID 136 (P): HA 4.279 4.279 5.242 -0.963 RESID 136 (P): C 172.119 172.119 175.722 -3.603 RESID 136 (P): CA 61.117 61.117 62.786 -1.669 RESID 136 (P): CB 30.550 30.550 32.753 -2.203 RESID 137 (F): N 115.563 115.563 116.157 -0.594 RESID 137 (F): HA 5.053 5.053 4.635 0.418 RESID 137 (F): C 170.026 170.026 174.140 -4.114 RESID 137 (F): CA 50.248 50.248 57.583 -7.335 RESID 137 (F): CB 38.372 38.372 42.650 -4.277 RESID 137 (F): H 6.978 6.978 8.246 -1.268 RESID 138 (M): N 118.375 118.375 120.158 -1.783 RESID 138 (M): HA 5.435 5.435 4.872 0.563 RESID 138 (M): C 173.738 173.738 175.019 -1.281 RESID 138 (M): CA 49.623 49.623 55.902 -6.279 RESID 138 (M): CB 29.160 29.160 33.400 -4.240 RESID 138 (M): H 8.373 8.373 8.821 -0.448 RESID 139 (A): N 124.000 124.000 122.737 1.263 RESID 139 (A): HA 4.902 4.902 4.709 0.193 RESID 139 (A): C 172.524 172.524 174.610 -2.086 RESID 139 (A): CA 49.623 49.623 52.099 -2.476 RESID 139 (A): CB 21.496 21.496 22.733 -1.236 RESID 139 (A): H 9.138 9.138 8.594 0.544 RESID 140 (R): N 118.375 118.375 122.227 -3.852 RESID 140 (R): HA 4.793 4.793 4.888 -0.095 RESID 140 (R): C 169.878 169.878 174.829 -4.951 RESID 140 (R): CA 53.935 53.935 56.165 -2.230 RESID 140 (R): CB 29.432 29.432 34.927 -5.495 RESID 140 (R): H 7.584 7.584 8.992 -1.408 RESID 141 (Y): N 114.631 114.631 118.950 -4.319 RESID 141 (Y): HA 5.770 5.770 5.271 0.499 RESID 141 (Y): C 173.531 173.531 173.038 0.493 RESID 141 (Y): CA 52.569 52.569 57.341 -4.772 RESID 141 (Y): CB 40.260 40.260 41.799 -1.539 RESID 141 (Y): H 8.703 8.703 8.435 0.268 RESID 142 (V): N 120.250 120.250 120.158 0.092 RESID 142 (V): HA 5.143 5.143 4.446 0.697 RESID 142 (V): C 171.686 171.686 172.690 -1.004 RESID 142 (V): CA 58.373 58.373 58.684 -0.310 RESID 142 (V): CB 33.997 33.997 35.054 -1.057 RESID 142 (V): H 9.028 9.028 8.503 0.525 RESID 143 (R): N 125.250 125.250 122.589 2.661 RESID 143 (R): HA 5.674 5.674 4.462 1.212 RESID 143 (R): C 172.376 172.376 173.981 -1.605 RESID 143 (R): CA 51.498 51.498 54.636 -3.138 RESID 143 (R): CB 33.060 33.060 33.830 -0.770 RESID 143 (R): H 9.607 9.607 8.735 0.872 RESID 144 (V): N 121.188 121.188 124.093 -2.905 RESID 144 (V): HA 4.321 4.321 5.240 -0.919 RESID 144 (V): C 171.779 171.779 174.502 -2.723 RESID 144 (V): CA 59.623 59.623 60.406 -0.783 RESID 144 (V): CB 30.247 30.247 35.627 -5.380 RESID 144 (V): H 8.708 8.708 8.639 0.069 RESID 145 (L): N 127.200 127.200 120.507 6.693 RESID 145 (L): HA 4.226 4.226 5.166 -0.940 RESID 145 (L): CA 48.621 48.621 52.737 -4.116 RESID 145 (L): CB 38.177 38.177 44.562 -6.385 RESID 145 (L): H 8.806 8.806 8.763 0.043 RESID 146 (P): HA 4.465 4.465 4.774 -0.309 RESID 146 (P): C 172.968 172.968 175.952 -2.984 RESID 146 (P): CA 61.286 61.286 62.973 -1.687 RESID 146 (P): CB 30.337 30.337 32.737 -2.400 RESID 147 (V): N 124.000 124.000 120.871 3.129 RESID 147 (V): HA 4.267 4.267 4.475 -0.208 RESID 147 (V): C 172.048 172.048 176.311 -4.263 RESID 147 (V): CA 60.873 60.873 62.444 -1.571 RESID 147 (V): CB 30.872 30.872 33.470 -2.598 RESID 147 (V): H 9.072 9.072 8.791 0.281 RESID 148 (S): N 111.753 111.753 116.666 -4.913 RESID 148 (S): HA 3.739 3.739 4.849 -1.110 RESID 148 (S): C 171.417 171.417 172.711 -1.294 RESID 148 (S): CA 54.550 54.550 57.574 -3.024 RESID 148 (S): CB 63.030 63.030 64.784 -1.754 RESID 148 (S): H 7.938 7.938 8.082 -0.144 RESID 149 (W): N 118.688 118.688 123.103 -4.415 RESID 149 (W): HA 5.193 5.193 4.943 0.250 RESID 149 (W): C 169.612 169.612 174.058 -4.446 RESID 149 (W): CA 53.373 53.373 55.562 -2.189 RESID 149 (W): CB 27.747 27.747 31.659 -3.912 RESID 149 (W): H 7.892 7.892 7.971 -0.079 RESID 150 (H): N 120.563 120.563 120.932 -0.369 RESID 150 (H): HA 4.419 4.419 4.739 -0.320 RESID 150 (H): C 172.754 172.754 175.534 -2.780 RESID 150 (H): CA 52.380 52.380 56.077 -3.697 RESID 150 (H): CB 27.232 27.232 32.406 -5.174 RESID 150 (H): H 8.910 8.910 8.831 0.079 RESID 151 (N): N 120.234 120.234 121.008 -0.774 RESID 151 (N): HA 3.817 3.817 4.412 -0.595 RESID 151 (N): C 172.802 172.802 174.301 -1.499 RESID 151 (N): CA 55.790 55.790 56.001 -0.211 RESID 151 (N): CB 33.860 33.860 38.620 -4.760 RESID 151 (N): H 8.834 8.834 9.078 -0.244 RESID 152 (R): N 120.345 120.345 118.766 1.579 RESID 152 (R): HA 4.284 4.284 4.703 -0.419 RESID 152 (R): C 170.460 170.460 174.436 -3.976 RESID 152 (R): CA 52.088 52.088 55.603 -3.515 RESID 152 (R): CB 32.910 32.910 32.587 0.323 RESID 152 (R): H 8.857 8.857 8.539 0.318 RESID 153 (I): N 117.125 117.125 125.493 -8.368 RESID 153 (I): HA 3.092 3.092 3.894 -0.802 RESID 153 (I): C 169.144 169.144 174.284 -5.140 RESID 153 (I): CA 58.998 58.998 62.561 -3.563 RESID 153 (I): CB 34.622 34.622 36.844 -2.222 RESID 153 (I): H 6.456 6.456 8.855 -2.399 RESID 154 (T): N 126.813 126.813 122.637 4.176 RESID 154 (T): HA 5.250 5.250 4.969 0.281 RESID 154 (T): C 170.209 170.209 173.556 -3.347 RESID 154 (T): CA 57.748 57.748 61.463 -3.715 RESID 154 (T): CB 69.624 69.624 69.349 0.275 RESID 154 (T): H 5.970 5.970 7.972 -2.002 RESID 155 (L): N 123.766 123.766 121.967 1.799 RESID 155 (L): HA 3.699 3.699 5.533 -1.834 RESID 155 (L): C 172.607 172.607 173.960 -1.353 RESID 155 (L): CA 51.640 51.640 53.496 -1.856 RESID 155 (L): CB 47.818 47.818 46.525 1.294 RESID 155 (L): H 9.256 9.256 8.854 0.402 RESID 156 (R): N 120.868 120.868 116.567 4.301 RESID 156 (R): HA 3.825 3.825 4.787 -0.962 RESID 156 (R): C 172.255 172.255 174.115 -1.860 RESID 156 (R): CA 54.072 54.072 54.924 -0.852 RESID 156 (R): CB 33.362 33.362 32.322 1.040 RESID 156 (R): H 8.576 8.576 8.897 -0.321 RESID 157 (L): N 120.471 120.471 126.819 -6.348 RESID 157 (L): HA 5.327 5.327 4.522 0.805 RESID 157 (L): C 172.753 172.753 176.057 -3.304 RESID 157 (L): CA 52.052 52.052 54.203 -2.151 RESID 157 (L): CB 45.176 45.176 42.426 2.750 RESID 157 (L): H 7.711 7.711 8.619 -0.908 RESID 158 (E): N 120.250 120.250 126.374 -6.124 RESID 158 (E): HA 4.408 4.408 4.649 -0.241 RESID 158 (E): C 171.389 171.389 174.812 -3.423 RESID 158 (E): CA 52.440 52.440 54.516 -2.076 RESID 158 (E): CB 33.990 33.990 33.965 0.025 RESID 158 (E): H 8.877 8.877 9.043 -0.166 RESID 159 (L): N 126.250 126.250 120.274 5.976 RESID 159 (L): HA 5.047 5.047 4.736 0.311 RESID 159 (L): C 171.438 171.438 175.545 -4.107 RESID 159 (L): CA 50.437 50.437 54.135 -3.698 RESID 159 (L): CB 44.175 44.175 43.528 0.647 RESID 159 (L): H 9.110 9.110 8.367 0.743 RESID 160 (L): N 119.938 119.938 121.389 -1.451 RESID 160 (L): HA 5.106 5.106 5.377 -0.271 RESID 160 (L): C 173.932 173.932 176.920 -2.988 RESID 160 (L): CA 48.998 48.998 53.576 -4.578 RESID 160 (L): CB 41.497 41.497 45.191 -3.694 RESID 160 (L): H 8.016 8.016 8.884 -0.868 RESID 161 (G): N 108.063 108.063 107.998 0.065 RESID 161 (G): C 169.525 169.525 173.588 -4.063 RESID 161 (G): CA 44.622 44.622 44.241 0.381 RESID 161 (G): H 8.995 8.995 8.273 0.722 RESID 162 (C): N 116.188 116.188 120.104 -3.916 RESID 162 (C): HA 5.056 5.056 4.992 0.064 RESID 162 (C): C 171.731 171.731 175.738 -4.007 RESID 162 (C): CA 52.123 52.123 58.884 -6.761 RESID 162 (C): CB 39.080 39.080 27.826 11.254 RESID 162 (C): H 8.206 8.206 8.112 0.094 RESID 163 (L): N 124.938 124.938 119.553 5.385 RESID 163 (L): HA 4.230 4.230 3.891 0.339 RESID 163 (L): C 173.587 173.587 175.699 -2.112 RESID 163 (L): CA 52.123 52.123 55.501 -3.378 RESID 163 (L): CB 40.247 40.247 40.462 -0.214 RESID 163 (L): H 8.511 8.511 8.447 0.064 N HA C CA CB H RESID 4 (G): 2.365 ----- -1.613 -1.785 ----- 0.006 RESID 5 (H): -0.456 -0.025 -2.328 -1.813 -2.353 0.061 RESID 6 (G): -2.265 ----- -1.947 -1.758 ----- -0.058 RESID 7 (C): -1.335 -0.177 -3.841 -4.236 13.405 0.200 RESID 8 (S): 3.334 -0.055 -2.950 -4.903 -1.536 0.273 RESID 9 (E): 1.147 -0.441 ----- -2.599 -3.008 0.040 RESID 10 (P): ----- 0.187 -1.236 -5.737 -2.482 ----- RESID 11 (L): 11.020 -0.369 -1.764 -4.030 -2.554 0.866 RESID 12 (G): -3.378 ----- -1.644 -1.411 ----- -1.089 RESID 13 (L): 5.109 -0.377 0.521 -0.873 -4.835 2.032 RESID 14 (K): 2.290 -0.591 -1.421 -0.164 -3.812 1.271 RESID 15 (N): -2.441 -0.184 -2.932 -4.891 -3.810 0.327 RESID 16 (N): -10.034 -0.418 -3.030 -5.408 -4.196 -1.096 RESID 17 (T): 4.099 -0.104 1.259 -0.090 -1.753 0.438 RESID 18 (I): 4.917 0.221 ----- -3.835 -2.210 -0.274 RESID 19 (P): ----- 0.096 -2.289 -3.300 -1.717 ----- RESID 20 (D): 7.025 0.654 -0.495 0.195 -1.184 0.295 RESID 21 (S): -5.812 -0.390 -1.739 -1.468 -2.431 -0.359 RESID 22 (Q): 2.220 -0.267 -3.410 -1.813 -4.114 -0.557 RESID 23 (M): 0.484 0.688 -3.839 -3.080 -3.702 0.252 RESID 24 (S): 1.320 -0.421 0.820 -3.162 -1.738 0.595 RESID 25 (A): -8.873 -0.611 -3.438 -0.526 0.306 0.252 RESID 26 (S): -0.053 1.663 -2.491 -3.644 0.042 -1.090 RESID 27 (S): 0.170 0.130 -2.670 -2.251 -3.097 0.047 RESID 28 (S): -5.735 0.356 -5.769 0.122 -1.938 0.379 RESID 29 (Y): 6.997 0.008 -4.661 -4.516 -0.790 0.395 RESID 30 (K): 7.348 0.196 ----- -4.456 -1.657 0.720 RESID 36 (A): ----- 0.213 -2.025 -3.143 -1.883 ----- RESID 37 (F): 1.295 0.325 -3.766 -5.571 0.322 -0.445 RESID 38 (G): -2.671 ----- -3.873 -3.299 ----- -1.661 RESID 39 (W): 0.547 -0.469 ----- -3.909 -0.515 0.008 RESID 41 (P): ----- -0.498 -1.003 -0.484 -3.707 ----- RESID 42 (H): -8.800 1.060 -1.284 -2.127 -2.366 -1.577 RESID 43 (L): -1.546 -0.433 -1.679 -4.678 -3.381 -1.002 RESID 44 (G): 3.284 ----- -2.514 0.072 ----- -0.269 RESID 45 (R): 6.548 0.894 -2.224 -5.434 2.324 0.496 RESID 46 (L): 3.649 -0.840 -2.938 -1.876 -1.666 -0.543 RESID 47 (D): -5.843 -0.081 -2.033 -1.686 -4.074 1.381 RESID 48 (N): 1.554 0.075 -1.900 -1.435 -4.581 -0.052 RESID 49 (Q): 5.755 0.205 -3.721 -4.848 -0.361 -0.244 RESID 50 (G): -2.996 ----- -3.951 -4.443 ----- -0.038 RESID 51 (K): 3.916 -0.543 -2.592 -0.309 -2.170 0.171 RESID 52 (I): -4.128 -0.988 -2.812 -4.720 -4.155 -0.867 RESID 53 (N): 11.078 -0.122 -5.659 -4.444 -1.462 -1.433 RESID 54 (A): -1.614 0.158 -3.904 -4.005 -0.090 -0.541 RESID 55 (W): -9.529 0.018 -0.489 -4.686 -4.724 -0.889 RESID 56 (T): 3.119 -0.184 -2.931 -3.300 -1.971 -0.021 RESID 57 (A): 5.089 -0.339 -1.346 -1.742 -3.804 -1.281 RESID 58 (Q): 0.179 0.448 -5.472 -1.600 -3.227 0.027 RESID 59 (S): -6.305 -0.124 -1.700 -5.275 -0.289 -1.073 RESID 60 (N): 3.861 -0.106 -2.636 -5.770 -3.758 0.199 RESID 61 (S): 4.483 0.101 -4.187 -2.236 -2.297 -0.979 RESID 62 (A): -0.099 0.165 -2.360 -3.028 -3.085 0.409 RESID 63 (K): -0.225 0.165 -1.858 -2.641 -2.099 0.214 RESID 64 (E): 0.594 0.582 ----- -3.337 -3.403 -0.027 RESID 65 (W): -4.881 0.183 -3.352 -2.232 -2.542 1.179 RESID 66 (L): -4.072 -0.332 -2.901 -2.953 -2.677 -1.200 RESID 67 (Q): 1.771 0.727 -3.828 -2.930 -0.623 0.756 RESID 68 (V): -0.382 -0.066 -2.855 -2.587 -0.135 0.818 RESID 69 (D): -0.901 -0.482 -1.444 -3.932 -4.662 0.058 RESID 70 (L): -3.206 -0.647 -2.137 -1.558 -4.068 0.586 RESID 71 (G): 4.410 ----- -5.871 -3.756 ----- 0.868 RESID 72 (T): -0.597 -0.203 -5.107 -4.274 -2.751 -0.498 RESID 73 (Q): 0.231 -0.339 -1.808 -2.895 -1.239 -0.423 RESID 74 (R): 2.762 -0.127 -4.176 -3.663 -2.121 0.204 RESID 75 (Q): -2.112 -0.028 -4.571 -2.395 -2.835 -0.125 RESID 76 (V): 7.655 -0.319 -2.735 -0.741 -3.575 -0.130 RESID 77 (T): -4.537 -0.278 -1.176 -3.510 -1.826 0.188 RESID 78 (G): 1.920 ----- -3.423 -2.003 ----- 0.103 RESID 79 (I): -0.256 -0.188 -5.210 -2.296 -2.320 -0.170 RESID 80 (I): 1.853 0.273 -1.146 -2.439 -3.688 -0.258 RESID 81 (T): -11.204 0.160 -1.348 -2.585 -0.385 -0.404 RESID 82 (Q): 0.500 -0.162 -0.955 -2.346 -1.130 0.415 RESID 83 (G): 5.806 ----- -2.468 -1.601 ----- 0.742 RESID 84 (A): -1.892 -0.195 -3.359 0.071 -3.599 0.769 RESID 85 (R): 1.304 -0.015 -3.411 -2.104 -1.978 -0.039 RESID 86 (D): 1.661 0.484 -2.744 -3.064 -0.256 -0.305 RESID 87 (F): 5.559 -0.188 -2.311 -1.711 -3.041 0.981 RESID 88 (G): 1.046 ----- -4.695 -2.732 ----- 0.400 RESID 89 (H): -3.337 0.214 -3.090 -3.302 -1.799 0.296 RESID 90 (I): -7.257 -0.286 -3.198 -2.362 -1.972 0.386 RESID 91 (Q): 0.132 0.229 -3.716 -2.793 -3.168 0.041 RESID 92 (Y): -6.714 0.370 -2.780 -4.241 -6.511 -1.160 RESID 93 (V): 0.518 -0.400 -2.292 2.000 -4.245 2.862 RESID 94 (A): 2.159 0.291 -2.024 -3.919 -2.688 0.186 RESID 95 (S): -2.215 -0.029 -2.292 -2.193 -2.307 0.207 RESID 96 (Y): -3.788 0.364 -3.849 -1.688 -3.195 -0.381 RESID 97 (K): -3.129 0.593 -1.444 -2.729 -0.948 0.714 RESID 98 (V): -5.036 0.183 -3.425 -0.866 -1.405 1.303 RESID 99 (A): -4.721 0.606 -2.526 -3.366 -1.055 -0.037 RESID 100 (H): -1.935 1.142 -3.262 -3.117 -2.754 0.518 RESID 101 (S): -3.122 -0.724 -2.228 -1.380 -4.198 0.050 RESID 102 (D): -1.123 0.249 -3.293 -2.627 -2.155 0.277 RESID 103 (D): 0.891 -0.023 -2.761 -4.732 -3.523 -0.461 RESID 104 (G): 3.843 ----- -5.492 -4.747 ----- 0.318 RESID 105 (V): 0.693 -0.357 -2.431 -2.288 -1.119 0.039 RESID 106 (Q): 0.169 0.240 -1.811 -2.897 -1.746 0.795 RESID 107 (W): 1.290 -0.610 -3.906 0.748 0.530 0.744 RESID 108 (T): -0.384 -0.159 -3.793 -3.520 -1.061 -0.020 RESID 109 (V): 4.182 0.141 -1.536 0.382 -4.215 0.931 RESID 110 (Y): 10.123 -0.515 -3.309 1.298 -1.178 0.986 RESID 111 (E): 5.997 0.080 -4.569 -5.417 0.278 -0.898 RESID 112 (E): -2.767 -0.075 -3.751 -3.931 1.530 -0.609 RESID 113 (Q): -0.393 -0.363 -2.911 -3.986 -5.329 0.835 RESID 114 (G): -1.409 ----- -3.216 -2.745 ----- 0.486 RESID 115 (S): -2.618 0.032 -2.864 -4.699 -1.657 -0.697 RESID 116 (S): 3.383 -0.458 -1.517 -1.672 -3.688 0.840 RESID 117 (K): 5.240 -0.458 -4.726 -1.937 -3.310 0.487 RESID 118 (V): 10.864 -0.156 -2.124 -3.513 -5.128 0.436 RESID 119 (F): 6.242 -0.682 -1.262 -0.832 -2.713 0.937 RESID 120 (Q): -3.659 -0.936 -3.421 -0.710 -4.940 0.373 RESID 121 (G): 1.588 ----- -2.640 -3.998 ----- -0.247 RESID 122 (N): 1.799 -1.098 -5.993 1.359 0.862 -0.188 RESID 123 (L): -5.791 -0.620 -3.264 -2.292 0.177 0.435 RESID 124 (D): -1.178 -0.212 -4.238 -5.470 -3.263 -1.093 RESID 125 (N): -10.149 -0.137 -4.271 -1.651 -3.742 0.107 RESID 126 (N): -4.516 0.360 0.625 -2.915 0.774 -0.186 RESID 127 (S): 6.426 -0.748 -1.046 -0.097 -6.567 1.860 RESID 128 (H): 1.914 -1.194 -0.719 -1.749 -1.638 0.180 RESID 129 (K): -0.459 0.511 -2.937 -4.216 -3.801 -0.391 RESID 130 (K): 15.972 0.631 -3.078 -5.125 -2.551 1.002 RESID 131 (N): 7.052 0.070 -3.621 -3.588 -1.822 1.036 RESID 132 (I): -0.937 -0.168 -1.857 -3.726 -4.327 0.465 RESID 133 (F): 8.092 0.163 -2.014 -3.477 -2.766 -0.698 RESID 134 (E): 4.395 0.295 -2.583 -1.365 -2.620 1.101 RESID 135 (K): -1.323 0.275 ----- -5.055 -3.352 -0.059 RESID 136 (P): ----- -0.963 -3.603 -1.669 -2.203 ----- RESID 137 (F): -0.594 0.418 -4.114 -7.335 -4.277 -1.268 RESID 138 (M): -1.783 0.563 -1.281 -6.279 -4.240 -0.448 RESID 139 (A): 1.263 0.193 -2.086 -2.476 -1.236 0.544 RESID 140 (R): -3.852 -0.095 -4.951 -2.230 -5.495 -1.408 RESID 141 (Y): -4.319 0.499 0.493 -4.772 -1.539 0.268 RESID 142 (V): 0.092 0.697 -1.004 -0.310 -1.057 0.525 RESID 143 (R): 2.661 1.212 -1.605 -3.138 -0.770 0.872 RESID 144 (V): -2.905 -0.919 -2.723 -0.783 -5.380 0.069 RESID 145 (L): 6.693 -0.940 ----- -4.116 -6.385 0.043 RESID 146 (P): ----- -0.309 -2.984 -1.687 -2.400 ----- RESID 147 (V): 3.129 -0.208 -4.263 -1.571 -2.598 0.281 RESID 148 (S): -4.913 -1.110 -1.294 -3.024 -1.754 -0.144 RESID 149 (W): -4.415 0.250 -4.446 -2.189 -3.912 -0.079 RESID 150 (H): -0.369 -0.320 -2.780 -3.697 -5.174 0.079 RESID 151 (N): -0.774 -0.595 -1.499 -0.211 -4.760 -0.244 RESID 152 (R): 1.579 -0.419 -3.976 -3.515 0.323 0.318 RESID 153 (I): -8.368 -0.802 -5.140 -3.563 -2.222 -2.399 RESID 154 (T): 4.176 0.281 -3.347 -3.715 0.275 -2.002 RESID 155 (L): 1.799 -1.834 -1.353 -1.856 1.294 0.402 RESID 156 (R): 4.301 -0.962 -1.860 -0.852 1.040 -0.321 RESID 157 (L): -6.348 0.805 -3.304 -2.151 2.750 -0.908 RESID 158 (E): -6.124 -0.241 -3.423 -2.076 0.025 -0.166 RESID 159 (L): 5.976 0.311 -4.107 -3.698 0.647 0.743 RESID 160 (L): -1.451 -0.271 -2.988 -4.578 -3.694 -0.868 RESID 161 (G): 0.065 ----- -4.063 0.381 ----- 0.722 RESID 162 (C): -3.916 0.064 -4.007 -6.761 11.254 0.094 RESID 163 (L): 5.385 0.339 -2.112 -3.378 -0.214 0.064 DATA CS_STAT_INFO N RMS: 4.678 ppm Count: 148 Average Difference: -0.305 +/- 4.684 ppm DATA CS_STAT_INFO HA RMS: 0.546 ppm Count: 169 Average Difference: 0.098 +/- 0.539 ppm DATA CS_STAT_INFO C RMS: 3.089 ppm Count: 148 Average Difference: 2.769 +/- 1.374 ppm DATA CS_STAT_INFO CA RMS: 3.235 ppm Count: 155 Average Difference: 2.754 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 3.265 ppm Count: 141 Average Difference: 2.111 +/- 2.500 ppm DATA CS_STAT_INFO HN RMS: 0.762 ppm Count: 148 Average Difference: -0.049 +/- 0.763 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.704 -0.364 RESID 3 (S): C 172.158 172.158 174.105 -1.947 RESID 3 (S): CA 55.596 55.596 57.816 -2.220 RESID 3 (S): CB 61.140 61.140 65.114 -3.974 RESID 4 (G): N 110.700 110.700 108.878 1.822 RESID 4 (G): C 171.344 171.344 173.654 -2.310 RESID 4 (G): CA 42.540 42.540 44.783 -2.243 RESID 4 (G): H 8.419 8.419 8.251 0.168 RESID 5 (H): N 118.750 118.750 118.263 0.487 RESID 5 (H): HA 4.496 4.496 4.682 -0.186 RESID 5 (H): C 173.122 173.122 175.632 -2.510 RESID 5 (H): CA 53.449 53.449 56.195 -2.746 RESID 5 (H): CB 27.900 27.900 30.736 -2.836 RESID 5 (H): H 8.310 8.310 8.581 -0.271 RESID 6 (G): N 110.625 110.625 109.580 1.045 RESID 6 (G): C 171.322 171.322 173.296 -1.974 RESID 6 (G): CA 42.572 42.572 45.178 -2.606 RESID 6 (G): H 8.414 8.414 8.390 0.024 RESID 7 (C): N 118.533 118.533 119.092 -0.559 RESID 7 (C): HA 4.569 4.569 4.580 -0.011 RESID 7 (C): C 171.313 171.313 175.450 -4.137 RESID 7 (C): CA 53.315 53.315 58.102 -4.787 RESID 7 (C): CB 42.748 42.748 29.157 13.591 RESID 7 (C): H 8.322 8.322 8.426 -0.104 RESID 8 (S): N 118.750 118.750 115.084 3.666 RESID 8 (S): HA 4.120 4.120 4.135 -0.015 RESID 8 (S): C 170.189 170.189 173.582 -3.393 RESID 8 (S): CA 54.031 54.031 58.864 -4.833 RESID 8 (S): CB 60.184 60.184 62.653 -2.469 RESID 8 (S): H 8.726 8.726 8.616 0.110 RESID 9 (E): N 122.438 122.438 120.834 1.604 RESID 9 (E): HA 4.389 4.389 4.717 -0.328 RESID 9 (E): CA 50.860 50.860 54.175 -3.316 RESID 9 (E): CB 27.660 27.660 29.822 -2.162 RESID 9 (E): H 8.372 8.372 8.350 0.022 RESID 10 (P): HA 4.560 4.560 4.536 0.024 RESID 10 (P): C 175.797 175.797 176.937 -1.140 RESID 10 (P): CA 59.984 59.984 65.019 -5.035 RESID 10 (P): CB 30.041 30.041 32.414 -2.373 RESID 11 (L): N 121.877 121.877 115.130 6.747 RESID 11 (L): HA 4.169 4.169 4.766 -0.597 RESID 11 (L): C 173.756 173.756 177.371 -3.615 RESID 11 (L): CA 52.713 52.713 55.550 -2.837 RESID 11 (L): CB 39.091 39.091 42.027 -2.936 RESID 11 (L): H 8.798 8.798 7.898 0.900 RESID 12 (G): N 102.751 102.751 106.354 -3.603 RESID 12 (G): C 172.634 172.634 175.480 -2.846 RESID 12 (G): CA 43.997 43.997 45.271 -1.274 RESID 12 (G): H 7.048 7.048 8.252 -1.204 RESID 13 (L): N 124.313 124.313 119.718 4.595 RESID 13 (L): HA 4.287 4.287 4.163 0.124 RESID 13 (L): C 177.327 177.327 177.783 -0.456 RESID 13 (L): CA 54.623 54.623 56.347 -1.724 RESID 13 (L): CB 37.747 37.747 41.607 -3.860 RESID 13 (L): H 9.924 9.924 7.933 1.991 RESID 14 (K): N 122.116 122.116 117.412 4.704 RESID 14 (K): HA 3.884 3.884 4.210 -0.326 RESID 14 (K): C 175.020 175.020 176.656 -1.636 RESID 14 (K): CA 57.131 57.131 57.933 -0.802 RESID 14 (K): CB 30.178 30.178 32.789 -2.611 RESID 14 (K): H 9.345 9.345 8.103 1.242 RESID 15 (N): N 112.751 112.751 113.777 -1.026 RESID 15 (N): HA 4.491 4.491 4.689 -0.198 RESID 15 (N): C 172.704 172.704 173.893 -1.189 RESID 15 (N): CA 48.998 48.998 53.578 -4.580 RESID 15 (N): CB 34.622 34.622 39.603 -4.981 RESID 15 (N): H 8.443 8.443 8.029 0.414 RESID 16 (N): N 109.313 109.313 118.957 -9.644 RESID 16 (N): HA 4.188 4.188 4.964 -0.776 RESID 16 (N): C 171.562 171.562 173.745 -2.183 RESID 16 (N): CA 49.103 49.103 52.608 -3.506 RESID 16 (N): CB 34.622 34.622 41.055 -6.433 RESID 16 (N): H 7.294 7.294 8.742 -1.448 RESID 17 (T): N 112.438 112.438 114.464 -2.026 RESID 17 (T): HA 4.084 4.084 4.481 -0.397 RESID 17 (T): C 174.861 174.861 172.797 2.064 RESID 17 (T): CA 62.123 62.123 62.516 -0.392 RESID 17 (T): CB 66.498 66.498 69.651 -3.153 RESID 17 (T): H 8.265 8.265 8.141 0.124 RESID 18 (I): N 124.313 124.313 125.965 -1.652 RESID 18 (I): HA 4.187 4.187 4.403 -0.216 RESID 18 (I): CA 54.910 54.910 58.303 -3.393 RESID 18 (I): CB 34.970 34.970 37.486 -2.515 RESID 18 (I): H 7.719 7.719 8.240 -0.521 RESID 19 (P): HA 4.488 4.488 4.571 -0.083 RESID 19 (P): C 174.187 174.187 175.812 -1.625 RESID 19 (P): CA 59.682 59.682 62.302 -2.620 RESID 19 (P): CB 30.300 30.300 32.438 -2.138 RESID 20 (D): N 120.875 120.875 115.204 5.671 RESID 20 (D): HA 4.014 4.014 3.408 0.606 RESID 20 (D): C 175.085 175.085 175.438 -0.353 RESID 20 (D): CA 55.248 55.248 53.889 1.359 RESID 20 (D): CB 37.747 37.747 40.676 -2.929 RESID 20 (D): H 8.634 8.634 8.165 0.469 RESID 21 (S): N 110.286 110.286 114.735 -4.449 RESID 21 (S): HA 4.066 4.066 4.443 -0.377 RESID 21 (S): C 173.079 173.079 174.491 -1.412 RESID 21 (S): CA 57.230 57.230 57.796 -0.566 RESID 21 (S): CB 59.603 59.603 62.245 -2.642 RESID 21 (S): H 8.031 8.031 7.860 0.171 RESID 22 (Q): N 119.938 119.938 116.619 3.319 RESID 22 (Q): HA 4.364 4.364 4.711 -0.347 RESID 22 (Q): C 172.098 172.098 175.628 -3.530 RESID 22 (Q): CA 53.998 53.998 55.340 -1.342 RESID 22 (Q): CB 26.110 26.110 30.007 -3.897 RESID 22 (Q): H 7.678 7.678 7.180 0.498 RESID 23 (M): N 121.500 121.500 120.245 1.255 RESID 23 (M): HA 5.302 5.302 4.395 0.907 RESID 23 (M): C 170.918 170.918 175.082 -4.164 RESID 23 (M): CA 52.871 52.871 55.752 -2.881 RESID 23 (M): CB 31.500 31.500 33.856 -2.356 RESID 23 (M): H 7.883 7.883 7.794 0.089 RESID 24 (S): N 115.858 115.858 115.218 0.640 RESID 24 (S): HA 4.623 4.623 4.485 0.138 RESID 24 (S): C 173.500 173.500 172.346 1.154 RESID 24 (S): CA 54.611 54.611 57.282 -2.671 RESID 24 (S): CB 63.620 63.620 65.160 -1.540 RESID 24 (S): H 9.217 9.217 8.489 0.728 RESID 25 (A): N 118.063 118.063 127.090 -9.027 RESID 25 (A): HA 4.480 4.480 4.508 -0.028 RESID 25 (A): C 173.750 173.750 177.715 -3.965 RESID 25 (A): CA 48.998 48.998 49.923 -0.925 RESID 25 (A): CB 22.121 22.121 21.834 0.287 RESID 25 (A): H 8.414 8.414 8.184 0.230 RESID 26 (S): N 115.209 115.209 115.818 -0.609 RESID 26 (S): HA 5.650 5.650 4.206 1.444 RESID 26 (S): C 172.409 172.409 175.067 -2.658 RESID 26 (S): CA 57.180 57.180 60.974 -3.794 RESID 26 (S): CB 63.080 63.080 63.679 -0.599 RESID 26 (S): H 7.323 7.323 8.305 -0.982 RESID 27 (S): N 112.444 112.444 112.971 -0.527 RESID 27 (S): HA 4.492 4.492 4.621 -0.129 RESID 27 (S): C 169.771 169.771 172.274 -2.503 RESID 27 (S): CA 55.860 55.860 57.650 -1.790 RESID 27 (S): CB 61.049 61.049 65.107 -4.058 RESID 27 (S): H 7.521 7.521 7.767 -0.246 RESID 28 (S): N 111.275 111.275 116.021 -4.746 RESID 28 (S): HA 5.231 5.231 5.224 0.007 RESID 28 (S): C 169.778 169.778 174.975 -5.197 RESID 28 (S): CA 55.940 55.940 56.383 -0.443 RESID 28 (S): CB 63.580 63.580 65.706 -2.126 RESID 28 (S): H 8.603 8.603 8.455 0.148 RESID 29 (Y): N 126.113 126.113 119.110 7.003 RESID 29 (Y): HA 4.126 4.126 4.221 -0.095 RESID 29 (Y): C 170.819 170.819 175.700 -4.881 RESID 29 (Y): CA 55.030 55.030 58.281 -3.251 RESID 29 (Y): CB 37.430 37.430 38.368 -0.938 RESID 29 (Y): H 8.348 8.348 8.038 0.310 RESID 30 (K): N 126.567 126.567 121.187 5.380 RESID 30 (K): HA 4.297 4.297 4.147 0.150 RESID 30 (K): CA 51.700 51.700 56.092 -4.391 RESID 30 (K): CB 30.900 30.900 33.345 -2.445 RESID 30 (K): H 7.681 7.681 8.279 -0.598 RESID 36 (A): HA 4.179 4.179 4.565 -0.386 RESID 36 (A): C 175.027 175.027 176.002 -0.975 RESID 36 (A): CA 50.873 50.873 51.434 -0.561 RESID 36 (A): CB 15.871 15.871 20.535 -4.664 RESID 37 (F): N 117.750 117.750 119.295 -1.545 RESID 37 (F): HA 4.683 4.683 4.696 -0.013 RESID 37 (F): C 171.796 171.796 176.073 -4.277 RESID 37 (F): CA 52.425 52.425 57.721 -5.296 RESID 37 (F): CB 36.420 36.420 41.841 -5.421 RESID 37 (F): H 7.773 7.773 8.777 -1.004 RESID 38 (G): N 103.376 103.376 107.578 -4.202 RESID 38 (G): C 170.875 170.875 174.454 -3.579 RESID 38 (G): CA 42.122 42.122 45.044 -2.922 RESID 38 (G): H 6.889 6.889 7.643 -0.754 RESID 39 (W): N 120.563 120.563 122.137 -1.574 RESID 39 (W): HA 4.493 4.493 4.906 -0.413 RESID 39 (W): CA 53.373 53.373 56.419 -3.046 RESID 39 (W): CB 27.747 27.747 29.795 -2.048 RESID 39 (W): H 8.014 8.014 8.605 -0.591 RESID 41 (P): HA 4.095 4.095 4.724 -0.629 RESID 41 (P): C 175.123 175.123 175.896 -0.773 RESID 41 (P): CA 62.474 62.474 62.997 -0.523 RESID 41 (P): CB 28.530 28.530 32.668 -4.138 RESID 42 (H): N 107.438 107.438 116.981 -9.543 RESID 42 (H): HA 5.363 5.363 4.264 1.099 RESID 42 (H): C 172.797 172.797 174.398 -1.601 RESID 42 (H): CA 54.623 54.623 56.578 -1.954 RESID 42 (H): CB 26.496 26.496 29.300 -2.804 RESID 42 (H): H 7.095 7.095 8.801 -1.706 RESID 43 (L): N 119.077 119.077 120.954 -1.877 RESID 43 (L): HA 4.124 4.124 4.540 -0.416 RESID 43 (L): C 177.068 177.068 178.583 -1.515 RESID 43 (L): CA 51.500 51.500 55.743 -4.243 RESID 43 (L): CB 38.010 38.010 41.772 -3.762 RESID 43 (L): H 7.362 7.362 8.274 -0.912 RESID 44 (G): N 109.626 109.626 107.384 2.242 RESID 44 (G): C 171.943 171.943 173.947 -2.004 RESID 44 (G): CA 46.497 46.497 45.369 1.128 RESID 44 (G): H 8.259 8.259 8.441 -0.182 RESID 45 (R): N 123.688 123.688 118.056 5.632 RESID 45 (R): HA 4.648 4.648 3.863 0.785 RESID 45 (R): C 172.685 172.685 176.029 -3.344 RESID 45 (R): CA 51.878 51.878 55.772 -3.894 RESID 45 (R): CB 31.146 31.146 30.268 0.878 RESID 45 (R): H 8.346 8.346 7.268 1.078 RESID 46 (L): N 125.010 125.010 121.965 3.045 RESID 46 (L): HA 3.546 3.546 3.979 -0.433 RESID 46 (L): C 172.320 172.320 178.623 -6.303 RESID 46 (L): CA 53.212 53.212 57.050 -3.837 RESID 46 (L): CB 41.790 41.790 42.477 -0.687 RESID 46 (L): H 7.469 7.469 8.301 -0.832 RESID 47 (D): N 119.625 119.625 119.896 -0.271 RESID 47 (D): HA 4.250 4.250 4.159 0.091 RESID 47 (D): C 173.206 173.206 175.866 -2.660 RESID 47 (D): CA 53.373 53.373 56.751 -3.378 RESID 47 (D): CB 36.496 36.496 40.145 -3.649 RESID 47 (D): H 10.297 10.297 9.016 1.281 RESID 48 (N): N 119.313 119.313 117.159 2.154 RESID 48 (N): HA 4.606 4.606 4.235 0.371 RESID 48 (N): C 173.770 173.770 175.892 -2.122 RESID 48 (N): CA 52.123 52.123 53.590 -1.467 RESID 48 (N): CB 34.622 34.622 37.163 -2.541 RESID 48 (N): H 8.217 8.217 8.520 -0.303 RESID 49 (Q): N 124.313 124.313 115.548 8.765 RESID 49 (Q): HA 4.638 4.638 3.996 0.642 RESID 49 (Q): C 172.453 172.453 177.092 -4.639 RESID 49 (Q): CA 51.498 51.498 57.710 -6.212 RESID 49 (Q): CB 28.997 28.997 27.846 1.151 RESID 49 (Q): H 8.295 8.295 8.286 0.009 RESID 50 (G): N 108.063 108.063 110.080 -2.017 RESID 50 (G): C 169.975 169.975 174.713 -4.738 RESID 50 (G): CA 40.872 40.872 46.596 -5.724 RESID 50 (G): H 8.043 8.043 8.239 -0.196 RESID 51 (K): N 119.219 119.219 116.799 2.420 RESID 51 (K): HA 3.785 3.785 4.290 -0.505 RESID 51 (K): C 174.102 174.102 177.128 -3.026 RESID 51 (K): CA 56.329 56.329 56.960 -0.631 RESID 51 (K): CB 29.670 29.670 31.670 -2.000 RESID 51 (K): H 8.073 8.073 8.193 -0.120 RESID 52 (I): N 116.500 116.500 120.504 -4.004 RESID 52 (I): HA 2.700 2.700 3.842 -1.142 RESID 52 (I): C 173.399 173.399 175.301 -1.902 RESID 52 (I): CA 58.373 58.373 62.181 -3.808 RESID 52 (I): CB 33.997 33.997 38.228 -4.231 RESID 52 (I): H 7.254 7.254 8.106 -0.852 RESID 53 (N): N 124.000 124.000 114.590 9.410 RESID 53 (N): HA 4.414 4.414 4.509 -0.095 RESID 53 (N): C 167.748 167.748 173.995 -6.247 RESID 53 (N): CA 49.623 49.623 54.013 -4.390 RESID 53 (N): CB 35.247 35.247 36.949 -1.702 RESID 53 (N): H 7.006 7.006 8.571 -1.565 RESID 54 (A): N 115.563 115.563 119.009 -3.446 RESID 54 (A): HA 4.543 4.543 4.405 0.138 RESID 54 (A): C 171.262 171.262 174.854 -3.592 RESID 54 (A): CA 47.747 47.747 51.554 -3.807 RESID 54 (A): CB 20.871 20.871 21.845 -0.974 RESID 54 (A): H 6.848 6.848 7.578 -0.730 RESID 55 (W): N 116.500 116.500 122.580 -6.080 RESID 55 (W): HA 4.780 4.780 4.911 -0.131 RESID 55 (W): C 174.076 174.076 174.530 -0.454 RESID 55 (W): CA 53.373 53.373 57.113 -3.740 RESID 55 (W): CB 26.496 26.496 30.654 -4.158 RESID 55 (W): H 7.579 7.579 8.327 -0.748 RESID 56 (T): N 124.938 124.938 123.038 1.900 RESID 56 (T): HA 4.751 4.751 4.971 -0.220 RESID 56 (T): C 169.682 169.682 172.870 -3.188 RESID 56 (T): CA 56.498 56.498 59.339 -2.841 RESID 56 (T): CB 69.624 69.624 71.567 -1.943 RESID 56 (T): H 7.493 7.493 8.072 -0.579 RESID 57 (A): N 126.813 126.813 122.381 4.432 RESID 57 (A): HA 3.680 3.680 4.443 -0.763 RESID 57 (A): C 175.139 175.139 176.303 -1.164 RESID 57 (A): CA 48.373 48.373 49.594 -1.221 RESID 57 (A): CB 16.496 16.496 20.777 -4.281 RESID 57 (A): H 6.501 6.501 8.024 -1.523 RESID 58 (Q): N 121.188 121.188 119.160 2.028 RESID 58 (Q): HA 4.639 4.639 4.370 0.269 RESID 58 (Q): C 172.093 172.093 177.159 -5.066 RESID 58 (Q): CA 56.720 56.720 57.654 -0.934 RESID 58 (Q): CB 26.140 26.140 29.388 -3.248 RESID 58 (Q): H 8.608 8.608 8.559 0.049 RESID 59 (S): N 109.483 109.483 116.695 -7.212 RESID 59 (S): HA 4.285 4.285 4.275 0.010 RESID 59 (S): C 171.207 171.207 173.757 -2.550 RESID 59 (S): CA 52.930 52.930 59.113 -6.183 RESID 59 (S): CB 63.130 63.130 63.206 -0.076 RESID 59 (S): H 6.743 6.743 7.953 -1.210 RESID 60 (N): N 119.313 119.313 115.843 3.470 RESID 60 (N): HA 3.983 3.983 4.219 -0.236 RESID 60 (N): C 170.818 170.818 173.324 -2.506 RESID 60 (N): CA 47.747 47.747 53.823 -6.076 RESID 60 (N): CB 33.997 33.997 37.345 -3.348 RESID 60 (N): H 8.145 8.145 8.162 -0.017 RESID 61 (S): N 117.331 117.331 112.681 4.650 RESID 61 (S): HA 4.581 4.581 4.707 -0.126 RESID 61 (S): C 169.688 169.688 174.134 -4.446 RESID 61 (S): CA 54.030 54.030 56.172 -2.142 RESID 61 (S): CB 62.306 62.306 64.483 -2.177 RESID 61 (S): H 6.349 6.349 7.415 -1.066 RESID 62 (A): N 123.063 123.063 123.870 -0.807 RESID 62 (A): HA 4.625 4.625 4.636 -0.011 RESID 62 (A): C 175.129 175.129 177.759 -2.630 RESID 62 (A): CA 50.248 50.248 53.455 -3.207 RESID 62 (A): CB 15.871 15.871 19.526 -3.655 RESID 62 (A): H 8.812 8.812 8.571 0.241 RESID 63 (K): N 117.895 117.895 119.045 -1.150 RESID 63 (K): HA 4.467 4.467 4.122 0.345 RESID 63 (K): C 173.977 173.977 176.709 -2.732 RESID 63 (K): CA 53.351 53.351 57.832 -4.481 RESID 63 (K): CB 29.777 29.777 32.016 -2.239 RESID 63 (K): H 8.107 8.107 7.911 0.196 RESID 64 (E): N 119.625 119.625 119.009 0.616 RESID 64 (E): HA 4.350 4.350 4.437 -0.087 RESID 64 (E): CA 52.410 52.410 56.859 -4.449 RESID 64 (E): CB 27.230 27.230 30.725 -3.495 RESID 64 (E): H 7.389 7.389 7.965 -0.576 RESID 65 (W): N 111.188 111.188 120.242 -9.054 RESID 65 (W): HA 5.004 5.004 5.146 -0.142 RESID 65 (W): C 169.955 169.955 173.414 -3.459 RESID 65 (W): CA 53.373 53.373 54.222 -0.849 RESID 65 (W): CB 28.372 28.372 31.264 -2.892 RESID 65 (W): H 8.747 8.747 8.543 0.204 RESID 66 (L): N 119.000 119.000 123.156 -4.156 RESID 66 (L): HA 4.184 4.184 4.204 -0.020 RESID 66 (L): C 171.627 171.627 174.035 -2.408 RESID 66 (L): CA 50.880 50.880 52.987 -2.107 RESID 66 (L): CB 42.040 42.040 44.328 -2.288 RESID 66 (L): H 7.322 7.322 8.524 -1.202 RESID 67 (Q): N 126.813 126.813 124.824 1.989 RESID 67 (Q): HA 5.473 5.473 4.896 0.577 RESID 67 (Q): C 170.955 170.955 174.817 -3.862 RESID 67 (Q): CA 51.498 51.498 53.873 -2.375 RESID 67 (Q): CB 31.450 31.450 31.515 -0.065 RESID 67 (Q): H 9.649 9.649 8.356 1.293 RESID 68 (V): N 123.688 123.688 124.285 -0.597 RESID 68 (V): HA 4.553 4.553 4.763 -0.210 RESID 68 (V): C 171.409 171.409 174.722 -3.313 RESID 68 (V): CA 58.373 58.373 60.765 -2.392 RESID 68 (V): CB 33.372 33.372 32.892 0.480 RESID 68 (V): H 9.274 9.274 8.884 0.390 RESID 69 (D): N 125.563 125.563 126.546 -0.983 RESID 69 (D): HA 4.728 4.728 5.082 -0.354 RESID 69 (D): C 173.626 173.626 176.277 -2.651 RESID 69 (D): CA 49.523 49.523 53.149 -3.626 RESID 69 (D): CB 39.057 39.057 41.663 -2.606 RESID 69 (D): H 8.697 8.697 8.686 0.011 RESID 70 (L): N 124.313 124.313 122.621 1.692 RESID 70 (L): HA 3.995 3.995 4.608 -0.613 RESID 70 (L): C 176.284 176.284 177.857 -1.573 RESID 70 (L): CA 53.360 53.360 54.156 -0.796 RESID 70 (L): CB 38.995 38.995 42.668 -3.673 RESID 70 (L): H 9.392 9.392 8.654 0.738 RESID 71 (G): N 111.501 111.501 106.628 4.873 RESID 71 (G): C 169.373 169.373 175.442 -6.069 RESID 71 (G): CA 42.747 42.747 46.511 -3.764 RESID 71 (G): H 9.004 9.004 7.886 1.118 RESID 72 (T): N 112.126 112.126 114.262 -2.136 RESID 72 (T): HA 4.165 4.165 4.307 -0.142 RESID 72 (T): C 168.700 168.700 173.907 -5.207 RESID 72 (T): CA 56.498 56.498 62.110 -5.612 RESID 72 (T): CB 66.498 66.498 69.686 -3.188 RESID 72 (T): H 7.314 7.314 8.075 -0.761 RESID 73 (Q): N 120.250 120.250 120.057 0.193 RESID 73 (Q): HA 3.844 3.844 3.940 -0.096 RESID 73 (Q): C 172.891 172.891 174.702 -1.811 RESID 73 (Q): CA 53.998 53.998 56.874 -2.876 RESID 73 (Q): CB 26.496 26.496 27.692 -1.196 RESID 73 (Q): H 7.837 7.837 8.189 -0.352 RESID 74 (R): N 124.313 124.313 119.954 4.359 RESID 74 (R): HA 4.627 4.627 4.770 -0.143 RESID 74 (R): C 171.255 171.255 174.508 -3.253 RESID 74 (R): CA 50.248 50.248 53.402 -3.154 RESID 74 (R): CB 30.872 30.872 34.260 -3.388 RESID 74 (R): H 8.445 8.445 8.197 0.248 RESID 75 (Q): N 121.188 121.188 121.675 -0.487 RESID 75 (Q): HA 4.643 4.643 4.673 -0.030 RESID 75 (Q): C 171.250 171.250 175.790 -4.540 RESID 75 (Q): CA 53.141 53.141 55.839 -2.698 RESID 75 (Q): CB 26.549 26.549 29.496 -2.947 RESID 75 (Q): H 8.554 8.554 8.742 -0.188 RESID 76 (V): N 130.250 130.250 123.273 6.977 RESID 76 (V): HA 4.254 4.254 4.436 -0.182 RESID 76 (V): C 172.746 172.746 175.446 -2.700 RESID 76 (V): CA 60.248 60.248 60.952 -0.704 RESID 76 (V): CB 28.997 28.997 32.698 -3.701 RESID 76 (V): H 8.880 8.880 9.002 -0.122 RESID 77 (T): N 113.376 113.376 116.723 -3.347 RESID 77 (T): HA 4.386 4.386 4.608 -0.222 RESID 77 (T): C 172.844 172.844 174.164 -1.320 RESID 77 (T): CA 58.373 58.373 62.109 -3.736 RESID 77 (T): CB 67.748 67.748 70.048 -2.300 RESID 77 (T): H 9.274 9.274 9.049 0.225 RESID 78 (G): N 110.563 110.563 109.232 1.331 RESID 78 (G): C 168.437 168.437 171.775 -3.338 RESID 78 (G): CA 43.372 43.372 45.572 -2.200 RESID 78 (G): H 7.637 7.637 7.691 -0.054 RESID 79 (I): N 117.729 117.729 116.525 1.204 RESID 79 (I): HA 4.807 4.807 5.094 -0.287 RESID 79 (I): C 168.322 168.322 172.918 -4.596 RESID 79 (I): CA 56.969 56.969 58.877 -1.908 RESID 79 (I): CB 39.529 39.529 42.052 -2.523 RESID 79 (I): H 8.401 8.401 8.821 -0.420 RESID 80 (I): N 124.625 124.625 122.602 2.023 RESID 80 (I): HA 5.065 5.065 4.523 0.542 RESID 80 (I): C 172.553 172.553 173.403 -0.850 RESID 80 (I): CA 57.123 57.123 60.409 -3.286 RESID 80 (I): CB 38.372 38.372 42.494 -4.122 RESID 80 (I): H 8.599 8.599 9.028 -0.429 RESID 81 (T): N 112.126 112.126 122.776 -10.650 RESID 81 (T): HA 5.563 5.563 5.463 0.100 RESID 81 (T): C 171.547 171.547 173.035 -1.488 RESID 81 (T): CA 57.123 57.123 59.522 -2.399 RESID 81 (T): CB 70.249 70.249 71.064 -0.815 RESID 81 (T): H 8.116 8.116 8.553 -0.437 RESID 82 (Q): N 124.313 124.313 124.093 0.220 RESID 82 (Q): HA 4.738 4.738 4.935 -0.197 RESID 82 (Q): C 173.459 173.459 175.497 -2.038 RESID 82 (Q): CA 51.840 51.840 54.442 -2.602 RESID 82 (Q): CB 33.430 33.430 33.698 -0.268 RESID 82 (Q): H 8.833 8.833 8.505 0.328 RESID 83 (G): N 112.703 112.703 109.189 3.514 RESID 83 (G): C 170.042 170.042 172.958 -2.916 RESID 83 (G): CA 41.939 41.939 43.971 -2.032 RESID 83 (G): H 8.898 8.898 8.173 0.725 RESID 84 (A): N 119.938 119.938 122.144 -2.206 RESID 84 (A): HA 4.619 4.619 4.686 -0.067 RESID 84 (A): C 171.587 171.587 175.665 -4.078 RESID 84 (A): CA 50.248 50.248 50.790 -0.542 RESID 84 (A): CB 18.371 18.371 22.113 -3.742 RESID 84 (A): H 9.176 9.176 8.223 0.953 RESID 85 (R): N 118.063 118.063 120.979 -2.916 RESID 85 (R): HA 5.149 5.149 4.659 0.490 RESID 85 (R): C 171.346 171.346 174.191 -2.845 RESID 85 (R): CA 52.123 52.123 54.937 -2.814 RESID 85 (R): CB 31.497 31.497 32.704 -1.207 RESID 85 (R): H 8.219 8.219 8.269 -0.050 RESID 86 (D): N 123.688 123.688 120.660 3.028 RESID 86 (D): HA 4.930 4.930 4.593 0.337 RESID 86 (D): C 173.298 173.298 175.727 -2.429 RESID 86 (D): CA 50.248 50.248 53.045 -2.797 RESID 86 (D): CB 39.622 39.622 41.094 -1.472 RESID 86 (D): H 8.325 8.325 8.514 -0.189 RESID 87 (F): N 125.563 125.563 117.924 7.639 RESID 87 (F): HA 3.917 3.917 4.269 -0.352 RESID 87 (F): C 172.922 172.922 176.845 -3.923 RESID 87 (F): CA 57.123 57.123 58.061 -0.938 RESID 87 (F): CB 33.997 33.997 37.799 -3.802 RESID 87 (F): H 8.835 8.835 7.564 1.271 RESID 88 (G): N 104.822 104.822 111.572 -6.750 RESID 88 (G): C 168.629 168.629 174.182 -5.553 RESID 88 (G): CA 42.480 42.480 45.524 -3.044 RESID 88 (G): H 8.333 8.333 8.786 -0.453 RESID 89 (H): N 119.318 119.318 122.580 -3.262 RESID 89 (H): HA 4.684 4.684 4.705 -0.021 RESID 89 (H): C 171.863 171.863 174.743 -2.880 RESID 89 (H): CA 52.883 52.883 54.730 -1.847 RESID 89 (H): CB 27.840 27.840 29.901 -2.061 RESID 89 (H): H 8.020 8.020 7.897 0.123 RESID 90 (I): N 119.318 119.318 120.294 -0.976 RESID 90 (I): HA 3.883 3.883 3.764 0.119 RESID 90 (I): C 172.641 172.641 175.500 -2.859 RESID 90 (I): CA 60.214 60.214 63.350 -3.136 RESID 90 (I): CB 35.531 35.531 37.653 -2.122 RESID 90 (I): H 9.123 9.123 7.782 1.341 RESID 91 (Q): N 126.188 126.188 125.065 1.123 RESID 91 (Q): HA 5.230 5.230 5.006 0.224 RESID 91 (Q): C 170.761 170.761 174.577 -3.816 RESID 91 (Q): CA 51.251 51.251 54.344 -3.093 RESID 91 (Q): CB 29.010 29.010 32.551 -3.541 RESID 91 (Q): H 8.569 8.569 8.301 0.268 RESID 92 (Y): N 114.001 114.001 114.556 -0.555 RESID 92 (Y): HA 5.207 5.207 4.977 0.230 RESID 92 (Y): C 170.556 170.556 173.506 -2.950 RESID 92 (Y): CA 53.998 53.998 57.522 -3.524 RESID 92 (Y): CB 35.872 35.872 39.534 -3.662 RESID 92 (Y): H 7.808 7.808 8.648 -0.840 RESID 93 (V): N 121.500 121.500 121.064 0.436 RESID 93 (V): HA 4.291 4.291 4.343 -0.052 RESID 93 (V): C 171.985 171.985 174.885 -2.900 RESID 93 (V): CA 61.498 61.498 61.943 -0.445 RESID 93 (V): CB 29.622 29.622 32.557 -2.935 RESID 93 (V): H 10.249 10.249 8.676 1.573 RESID 94 (A): N 133.375 133.375 126.827 6.548 RESID 94 (A): HA 5.049 5.049 4.807 0.242 RESID 94 (A): C 176.128 176.128 176.872 -0.744 RESID 94 (A): CA 49.623 49.623 51.791 -2.168 RESID 94 (A): CB 17.121 17.121 20.581 -3.460 RESID 94 (A): H 9.007 9.007 8.781 0.226 RESID 95 (S): N 113.404 113.404 115.802 -2.398 RESID 95 (S): HA 5.243 5.243 4.465 0.778 RESID 95 (S): C 170.956 170.956 172.956 -2.000 RESID 95 (S): CA 55.936 55.936 58.681 -2.745 RESID 95 (S): CB 61.880 61.880 63.328 -1.448 RESID 95 (S): H 8.130 8.130 7.978 0.152 RESID 96 (Y): N 117.750 117.750 122.102 -4.352 RESID 96 (Y): HA 5.427 5.427 5.139 0.288 RESID 96 (Y): C 169.423 169.423 173.906 -4.483 RESID 96 (Y): CA 54.735 54.735 55.261 -0.526 RESID 96 (Y): CB 37.570 37.570 41.174 -3.604 RESID 96 (Y): H 8.421 8.421 8.121 0.300 RESID 97 (K): N 119.641 119.641 123.563 -3.922 RESID 97 (K): HA 5.311 5.311 4.836 0.475 RESID 97 (K): C 172.713 172.713 174.751 -2.038 RESID 97 (K): CA 52.245 52.245 55.542 -3.297 RESID 97 (K): CB 34.100 34.100 33.590 0.509 RESID 97 (K): H 9.256 9.256 8.528 0.728 RESID 98 (V): N 121.813 121.813 126.999 -5.186 RESID 98 (V): HA 5.063 5.063 5.014 0.049 RESID 98 (V): C 170.680 170.680 174.332 -3.652 RESID 98 (V): CA 58.998 58.998 60.538 -1.540 RESID 98 (V): CB 32.747 32.747 34.231 -1.484 RESID 98 (V): H 9.971 9.971 8.834 1.137 RESID 99 (A): N 126.813 126.813 131.621 -4.808 RESID 99 (A): HA 5.654 5.654 5.347 0.307 RESID 99 (A): C 173.000 173.000 175.628 -2.628 RESID 99 (A): CA 46.497 46.497 49.916 -3.419 RESID 99 (A): CB 21.496 21.496 22.819 -1.323 RESID 99 (A): H 9.149 9.149 9.367 -0.218 RESID 100 (H): N 116.813 116.813 119.071 -2.258 RESID 100 (H): HA 5.894 5.894 5.080 0.814 RESID 100 (H): C 170.442 170.442 174.640 -4.198 RESID 100 (H): CA 51.498 51.498 54.591 -3.093 RESID 100 (H): CB 30.872 30.872 32.996 -2.124 RESID 100 (H): H 9.177 9.177 8.657 0.520 RESID 101 (S): N 112.837 112.837 118.051 -5.214 RESID 101 (S): HA 4.716 4.716 5.592 -0.876 RESID 101 (S): C 171.390 171.390 173.354 -1.964 RESID 101 (S): CA 54.580 54.580 57.595 -3.015 RESID 101 (S): CB 61.560 61.560 66.448 -4.888 RESID 101 (S): H 8.715 8.715 9.324 -0.609 RESID 102 (D): N 126.188 126.188 124.296 1.892 RESID 102 (D): HA 5.124 5.124 4.612 0.512 RESID 102 (D): C 173.389 173.389 176.338 -2.949 RESID 102 (D): CA 52.941 52.941 55.889 -2.948 RESID 102 (D): CB 39.625 39.625 42.074 -2.449 RESID 102 (D): H 9.113 9.113 8.715 0.398 RESID 103 (D): N 117.555 117.555 117.897 -0.342 RESID 103 (D): HA 4.685 4.685 4.747 -0.062 RESID 103 (D): C 174.017 174.017 177.009 -2.992 RESID 103 (D): CA 50.520 50.520 54.681 -4.161 RESID 103 (D): CB 39.240 39.240 41.717 -2.477 RESID 103 (D): H 7.977 7.977 8.353 -0.376 RESID 104 (G): N 112.126 112.126 107.145 4.981 RESID 104 (G): C 169.676 169.676 175.453 -5.777 RESID 104 (G): CA 41.497 41.497 46.162 -4.665 RESID 104 (G): H 8.199 8.199 8.842 -0.643 RESID 105 (V): N 121.188 121.188 116.232 4.956 RESID 105 (V): HA 3.783 3.783 4.078 -0.295 RESID 105 (V): C 172.402 172.402 174.818 -2.416 RESID 105 (V): CA 60.873 60.873 62.569 -1.696 RESID 105 (V): CB 31.497 31.497 31.918 -0.421 RESID 105 (V): H 7.968 7.968 8.005 -0.037 RESID 106 (Q): N 120.875 120.875 120.458 0.417 RESID 106 (Q): HA 4.382 4.382 4.162 0.220 RESID 106 (Q): C 173.365 173.365 174.952 -1.587 RESID 106 (Q): CA 51.797 51.797 54.580 -2.783 RESID 106 (Q): CB 26.496 26.496 28.114 -1.618 RESID 106 (Q): H 8.891 8.891 7.950 0.941 RESID 107 (W): N 128.688 128.688 126.894 1.794 RESID 107 (W): HA 4.392 4.392 5.148 -0.756 RESID 107 (W): C 172.642 172.642 177.020 -4.378 RESID 107 (W): CA 54.623 54.623 53.288 1.335 RESID 107 (W): CB 28.997 28.997 28.224 0.773 RESID 107 (W): H 8.938 8.938 8.170 0.768 RESID 108 (T): N 121.500 121.500 122.131 -0.631 RESID 108 (T): HA 4.200 4.200 4.291 -0.091 RESID 108 (T): C 170.541 170.541 174.259 -3.718 RESID 108 (T): CA 58.998 58.998 63.582 -4.584 RESID 108 (T): CB 67.748 67.748 68.135 -0.387 RESID 108 (T): H 8.967 8.967 9.160 -0.193 RESID 109 (V): N 128.063 128.063 123.159 4.904 RESID 109 (V): HA 4.163 4.163 4.156 0.007 RESID 109 (V): C 173.011 173.011 174.183 -1.172 RESID 109 (V): CA 59.623 59.623 59.649 -0.026 RESID 109 (V): CB 28.997 28.997 33.669 -4.672 RESID 109 (V): H 8.720 8.720 7.583 1.137 RESID 110 (Y): N 129.625 129.625 118.180 11.445 RESID 110 (Y): HA 4.134 4.134 4.676 -0.542 RESID 110 (Y): C 172.043 172.043 175.095 -3.052 RESID 110 (Y): CA 57.742 57.742 55.270 2.472 RESID 110 (Y): CB 36.040 36.040 37.832 -1.792 RESID 110 (Y): H 9.250 9.250 8.289 0.961 RESID 111 (E): N 128.688 128.688 120.656 8.032 RESID 111 (E): HA 4.582 4.582 4.125 0.457 RESID 111 (E): C 171.799 171.799 175.976 -4.177 RESID 111 (E): CA 51.498 51.498 57.449 -5.951 RESID 111 (E): CB 30.872 30.872 30.548 0.324 RESID 111 (E): H 7.531 7.531 8.057 -0.526 RESID 112 (E): N 116.640 116.640 123.633 -6.993 RESID 112 (E): HA 4.231 4.231 4.361 -0.130 RESID 112 (E): C 173.234 173.234 177.017 -3.783 RESID 112 (E): CA 53.373 53.373 57.824 -4.451 RESID 112 (E): CB 31.497 31.497 30.604 0.893 RESID 112 (E): H 8.032 8.032 8.817 -0.785 RESID 113 (Q): N 120.026 120.026 117.852 2.174 RESID 113 (Q): HA 3.805 3.805 4.598 -0.793 RESID 113 (Q): C 173.764 173.764 176.506 -2.742 RESID 113 (Q): CA 53.756 53.756 56.272 -2.516 RESID 113 (Q): CB 23.750 23.750 30.021 -6.271 RESID 113 (Q): H 9.371 9.371 8.280 1.091 RESID 114 (G): N 104.938 104.938 108.713 -3.775 RESID 114 (G): C 171.267 171.267 174.557 -3.290 RESID 114 (G): CA 42.747 42.747 45.404 -2.657 RESID 114 (G): H 8.749 8.749 8.340 0.409 RESID 115 (S): N 113.391 113.391 116.499 -3.108 RESID 115 (S): HA 4.689 4.689 4.676 0.013 RESID 115 (S): C 170.661 170.661 174.766 -4.105 RESID 115 (S): CA 53.998 53.998 58.008 -4.010 RESID 115 (S): CB 62.940 62.940 63.740 -0.800 RESID 115 (S): H 7.480 7.480 7.981 -0.501 RESID 116 (S): N 118.362 118.362 114.782 3.580 RESID 116 (S): HA 4.127 4.127 4.265 -0.138 RESID 116 (S): C 171.149 171.149 173.487 -2.338 RESID 116 (S): CA 56.520 56.520 59.229 -2.709 RESID 116 (S): CB 60.320 60.320 62.759 -2.439 RESID 116 (S): H 8.617 8.617 7.951 0.666 RESID 117 (K): N 127.630 127.630 119.870 7.760 RESID 117 (K): HA 4.115 4.115 4.549 -0.434 RESID 117 (K): C 171.604 171.604 176.731 -5.127 RESID 117 (K): CA 52.780 52.780 55.093 -2.313 RESID 117 (K): CB 31.100 31.100 34.224 -3.124 RESID 117 (K): H 8.393 8.393 7.712 0.681 RESID 118 (V): N 128.063 128.063 116.752 11.311 RESID 118 (V): HA 4.031 4.031 4.195 -0.164 RESID 118 (V): C 173.267 173.267 174.514 -1.247 RESID 118 (V): CA 58.998 58.998 63.899 -4.901 RESID 118 (V): CB 27.747 27.747 31.720 -3.973 RESID 118 (V): H 8.486 8.486 8.129 0.357 RESID 119 (F): N 128.375 128.375 122.051 6.324 RESID 119 (F): HA 3.955 3.955 5.059 -1.104 RESID 119 (F): C 173.331 173.331 174.559 -1.228 RESID 119 (F): CA 55.873 55.873 55.390 0.483 RESID 119 (F): CB 36.497 36.497 41.200 -4.703 RESID 119 (F): H 9.197 9.197 8.050 1.147 RESID 120 (Q): N 119.938 119.938 124.009 -4.071 RESID 120 (Q): HA 3.980 3.980 4.309 -0.329 RESID 120 (Q): C 172.287 172.287 175.819 -3.532 RESID 120 (Q): CA 53.373 53.373 56.541 -3.168 RESID 120 (Q): CB 25.871 25.871 29.433 -3.562 RESID 120 (Q): H 8.798 8.798 8.624 0.174 RESID 121 (G): N 112.751 112.751 111.209 1.542 RESID 121 (G): C 169.807 169.807 173.725 -3.918 RESID 121 (G): CA 40.872 40.872 44.686 -3.814 RESID 121 (G): H 7.969 7.969 8.620 -0.651 RESID 122 (N): N 119.938 119.938 117.229 2.709 RESID 122 (N): HA 4.297 4.297 5.042 -0.745 RESID 122 (N): C 169.146 169.146 174.514 -5.368 RESID 122 (N): CA 53.373 53.373 52.358 1.015 RESID 122 (N): CB 40.872 40.872 41.298 -0.426 RESID 122 (N): H 8.279 8.279 8.472 -0.193 RESID 123 (L): N 114.313 114.313 120.315 -6.002 RESID 123 (L): HA 3.848 3.848 4.236 -0.388 RESID 123 (L): C 172.092 172.092 174.873 -2.781 RESID 123 (L): CA 51.498 51.498 54.550 -3.052 RESID 123 (L): CB 41.497 41.497 42.092 -0.595 RESID 123 (L): H 8.416 8.416 8.366 0.050 RESID 124 (D): N 115.563 115.563 117.617 -2.054 RESID 124 (D): HA 3.976 3.976 4.431 -0.455 RESID 124 (D): C 171.626 171.626 175.472 -3.846 RESID 124 (D): CA 50.040 50.040 53.225 -3.185 RESID 124 (D): CB 37.480 37.480 44.384 -6.904 RESID 124 (D): H 6.768 6.768 7.260 -0.492 RESID 125 (N): N 106.813 106.813 120.368 -13.555 RESID 125 (N): HA 4.503 4.503 4.555 -0.052 RESID 125 (N): C 170.395 170.395 176.035 -5.640 RESID 125 (N): CA 52.123 52.123 55.162 -3.039 RESID 125 (N): CB 35.247 35.247 39.033 -3.786 RESID 125 (N): H 8.638 8.638 8.668 -0.030 RESID 126 (N): N 113.376 113.376 117.019 -3.643 RESID 126 (N): HA 5.091 5.091 4.582 0.509 RESID 126 (N): C 174.859 174.859 174.708 0.151 RESID 126 (N): CA 50.248 50.248 54.468 -4.220 RESID 126 (N): CB 39.622 39.622 38.080 1.542 RESID 126 (N): H 7.781 7.781 8.533 -0.752 RESID 127 (S): N 121.403 121.403 115.759 5.644 RESID 127 (S): HA 3.972 3.972 4.481 -0.509 RESID 127 (S): C 171.620 171.620 174.180 -2.560 RESID 127 (S): CA 57.630 57.630 59.050 -1.420 RESID 127 (S): CB 58.515 58.515 63.295 -4.780 RESID 127 (S): H 9.296 9.296 7.726 1.570 RESID 128 (H): N 123.065 123.065 121.790 1.275 RESID 128 (H): HA 4.528 4.528 5.687 -1.159 RESID 128 (H): C 173.986 173.986 174.596 -0.610 RESID 128 (H): CA 52.123 52.123 53.706 -1.583 RESID 128 (H): CB 29.622 29.622 31.284 -1.662 RESID 128 (H): H 9.011 9.011 8.804 0.207 RESID 129 (K): N 122.465 122.465 124.459 -1.994 RESID 129 (K): HA 4.717 4.717 4.242 0.475 RESID 129 (K): C 171.766 171.766 174.732 -2.966 RESID 129 (K): CA 52.172 52.172 56.182 -4.010 RESID 129 (K): CB 31.037 31.037 34.551 -3.514 RESID 129 (K): H 8.282 8.282 8.330 -0.048 RESID 130 (K): N 134.203 134.203 118.268 15.935 RESID 130 (K): HA 5.071 5.071 4.555 0.516 RESID 130 (K): C 172.047 172.047 174.792 -2.745 RESID 130 (K): CA 51.820 51.820 56.519 -4.699 RESID 130 (K): CB 31.150 31.150 34.284 -3.134 RESID 130 (K): H 9.318 9.318 8.503 0.815 RESID 131 (N): N 124.625 124.625 116.513 8.112 RESID 131 (N): HA 5.062 5.062 4.764 0.298 RESID 131 (N): C 169.738 169.738 173.806 -4.068 RESID 131 (N): CA 49.623 49.623 52.903 -3.280 RESID 131 (N): CB 40.247 40.247 41.083 -0.836 RESID 131 (N): H 9.109 9.109 8.265 0.844 RESID 132 (I): N 120.250 120.250 121.277 -1.027 RESID 132 (I): HA 4.181 4.181 4.319 -0.138 RESID 132 (I): C 173.527 173.527 177.125 -3.598 RESID 132 (I): CA 55.873 55.873 59.436 -3.563 RESID 132 (I): CB 36.497 36.497 38.495 -1.998 RESID 132 (I): H 8.528 8.528 8.200 0.328 RESID 133 (F): N 126.500 126.500 117.547 8.953 RESID 133 (F): HA 4.747 4.747 4.685 0.062 RESID 133 (F): C 173.046 173.046 174.957 -1.911 RESID 133 (F): CA 52.748 52.748 55.987 -3.239 RESID 133 (F): CB 34.622 34.622 36.595 -1.973 RESID 133 (F): H 7.928 7.928 7.851 0.077 RESID 134 (E): N 125.250 125.250 121.790 3.460 RESID 134 (E): HA 4.067 4.067 4.022 0.045 RESID 134 (E): C 174.143 174.143 176.362 -2.219 RESID 134 (E): CA 56.498 56.498 58.022 -1.524 RESID 134 (E): CB 27.121 27.121 29.891 -2.770 RESID 134 (E): H 8.537 8.537 7.778 0.759 RESID 135 (K): N 116.343 116.343 115.054 1.289 RESID 135 (K): HA 4.872 4.872 4.655 0.217 RESID 135 (K): CA 50.045 50.045 54.418 -4.373 RESID 135 (K): CB 30.255 30.255 31.350 -1.095 RESID 135 (K): H 7.819 7.819 7.910 -0.092 RESID 136 (P): HA 4.279 4.279 5.058 -0.779 RESID 136 (P): C 172.119 172.119 175.824 -3.705 RESID 136 (P): CA 61.117 61.117 62.657 -1.540 RESID 136 (P): CB 30.550 30.550 32.391 -1.841 RESID 137 (F): N 115.563 115.563 116.639 -1.076 RESID 137 (F): HA 5.053 5.053 4.704 0.349 RESID 137 (F): C 170.026 170.026 174.712 -4.686 RESID 137 (F): CA 50.248 50.248 57.580 -7.332 RESID 137 (F): CB 38.372 38.372 42.475 -4.103 RESID 137 (F): H 6.978 6.978 8.159 -1.181 RESID 138 (M): N 118.375 118.375 121.070 -2.695 RESID 138 (M): HA 5.435 5.435 4.657 0.778 RESID 138 (M): C 173.738 173.738 175.225 -1.487 RESID 138 (M): CA 49.623 49.623 57.118 -7.495 RESID 138 (M): CB 29.160 29.160 33.607 -4.447 RESID 138 (M): H 8.373 8.373 9.105 -0.732 RESID 139 (A): N 124.000 124.000 121.034 2.966 RESID 139 (A): HA 4.902 4.902 4.614 0.288 RESID 139 (A): C 172.524 172.524 174.546 -2.022 RESID 139 (A): CA 49.623 49.623 52.003 -2.380 RESID 139 (A): CB 21.496 21.496 21.983 -0.487 RESID 139 (A): H 9.138 9.138 8.121 1.017 RESID 140 (R): N 118.375 118.375 121.785 -3.410 RESID 140 (R): HA 4.793 4.793 4.750 0.043 RESID 140 (R): C 169.878 169.878 174.767 -4.889 RESID 140 (R): CA 53.935 53.935 56.033 -2.098 RESID 140 (R): CB 29.432 29.432 33.728 -4.296 RESID 140 (R): H 7.584 7.584 8.299 -0.715 RESID 141 (Y): N 114.631 114.631 114.410 0.221 RESID 141 (Y): HA 5.770 5.770 5.744 0.026 RESID 141 (Y): C 173.531 173.531 173.516 0.015 RESID 141 (Y): CA 52.569 52.569 54.432 -1.863 RESID 141 (Y): CB 40.260 40.260 40.985 -0.725 RESID 141 (Y): H 8.703 8.703 8.007 0.696 RESID 142 (V): N 120.250 120.250 113.641 6.609 RESID 142 (V): HA 5.143 5.143 4.902 0.241 RESID 142 (V): C 171.686 171.686 173.916 -2.230 RESID 142 (V): CA 58.373 58.373 59.196 -0.823 RESID 142 (V): CB 33.997 33.997 35.410 -1.413 RESID 142 (V): H 9.028 9.028 9.020 0.008 RESID 143 (R): N 125.250 125.250 124.362 0.888 RESID 143 (R): HA 5.674 5.674 4.800 0.874 RESID 143 (R): C 172.376 172.376 174.094 -1.718 RESID 143 (R): CA 51.498 51.498 54.400 -2.902 RESID 143 (R): CB 33.060 33.060 34.228 -1.169 RESID 143 (R): H 9.607 9.607 9.229 0.378 RESID 144 (V): N 121.188 121.188 124.887 -3.699 RESID 144 (V): HA 4.321 4.321 5.072 -0.751 RESID 144 (V): C 171.779 171.779 174.235 -2.456 RESID 144 (V): CA 59.623 59.623 60.546 -0.923 RESID 144 (V): CB 30.247 30.247 35.526 -5.279 RESID 144 (V): H 8.708 8.708 8.886 -0.178 RESID 145 (L): N 127.200 127.200 126.270 0.930 RESID 145 (L): HA 4.226 4.226 5.189 -0.963 RESID 145 (L): CA 48.621 48.621 51.707 -3.086 RESID 145 (L): CB 38.177 38.177 45.858 -7.681 RESID 145 (L): H 8.806 8.806 8.660 0.146 RESID 146 (P): HA 4.465 4.465 4.822 -0.357 RESID 146 (P): C 172.968 172.968 175.895 -2.927 RESID 146 (P): CA 61.286 61.286 63.144 -1.858 RESID 146 (P): CB 30.337 30.337 32.722 -2.385 RESID 147 (V): N 124.000 124.000 121.967 2.033 RESID 147 (V): HA 4.267 4.267 4.459 -0.192 RESID 147 (V): C 172.048 172.048 176.361 -4.313 RESID 147 (V): CA 60.873 60.873 62.980 -2.107 RESID 147 (V): CB 30.872 30.872 33.775 -2.902 RESID 147 (V): H 9.072 9.072 9.135 -0.063 RESID 148 (S): N 111.753 111.753 118.340 -6.587 RESID 148 (S): HA 3.739 3.739 4.821 -1.082 RESID 148 (S): C 171.417 171.417 172.930 -1.513 RESID 148 (S): CA 54.550 54.550 58.005 -3.455 RESID 148 (S): CB 63.030 63.030 63.562 -0.532 RESID 148 (S): H 7.938 7.938 8.217 -0.279 RESID 149 (W): N 118.688 118.688 124.553 -5.865 RESID 149 (W): HA 5.193 5.193 5.066 0.127 RESID 149 (W): C 169.612 169.612 174.251 -4.639 RESID 149 (W): CA 53.373 53.373 55.288 -1.915 RESID 149 (W): CB 27.747 27.747 31.230 -3.483 RESID 149 (W): H 7.892 7.892 8.142 -0.250 RESID 150 (H): N 120.563 120.563 121.323 -0.760 RESID 150 (H): HA 4.419 4.419 4.550 -0.131 RESID 150 (H): C 172.754 172.754 175.061 -2.307 RESID 150 (H): CA 52.380 52.380 55.863 -3.483 RESID 150 (H): CB 27.232 27.232 31.886 -4.654 RESID 150 (H): H 8.910 8.910 8.641 0.269 RESID 151 (N): N 120.234 120.234 122.429 -2.195 RESID 151 (N): HA 3.817 3.817 4.151 -0.334 RESID 151 (N): C 172.802 172.802 174.603 -1.801 RESID 151 (N): CA 55.790 55.790 55.923 -0.133 RESID 151 (N): CB 33.860 33.860 37.888 -4.028 RESID 151 (N): H 8.834 8.834 8.770 0.064 RESID 152 (R): N 120.345 120.345 118.381 1.964 RESID 152 (R): HA 4.284 4.284 4.792 -0.508 RESID 152 (R): C 170.460 170.460 174.518 -4.058 RESID 152 (R): CA 52.088 52.088 55.235 -3.147 RESID 152 (R): CB 32.910 32.910 32.275 0.635 RESID 152 (R): H 8.857 8.857 8.251 0.606 RESID 153 (I): N 117.125 117.125 127.164 -10.039 RESID 153 (I): HA 3.092 3.092 3.886 -0.794 RESID 153 (I): C 169.144 169.144 174.510 -5.366 RESID 153 (I): CA 58.998 58.998 62.495 -3.497 RESID 153 (I): CB 34.622 34.622 36.769 -2.147 RESID 153 (I): H 6.456 6.456 8.495 -2.039 RESID 154 (T): N 126.813 126.813 123.697 3.116 RESID 154 (T): HA 5.250 5.250 4.937 0.313 RESID 154 (T): C 170.209 170.209 173.365 -3.156 RESID 154 (T): CA 57.748 57.748 60.742 -2.994 RESID 154 (T): CB 69.624 69.624 69.429 0.195 RESID 154 (T): H 5.970 5.970 8.083 -2.113 RESID 155 (L): N 123.766 123.766 121.868 1.898 RESID 155 (L): HA 3.699 3.699 5.204 -1.505 RESID 155 (L): C 172.607 172.607 174.078 -1.471 RESID 155 (L): CA 51.640 51.640 54.184 -2.545 RESID 155 (L): CB 47.818 47.818 45.158 2.659 RESID 155 (L): H 9.256 9.256 9.116 0.140 RESID 156 (R): N 120.868 120.868 121.438 -0.570 RESID 156 (R): HA 3.825 3.825 4.732 -0.907 RESID 156 (R): C 172.255 172.255 174.024 -1.769 RESID 156 (R): CA 54.072 54.072 54.686 -0.614 RESID 156 (R): CB 33.362 33.362 32.958 0.404 RESID 156 (R): H 8.576 8.576 8.964 -0.388 RESID 157 (L): N 120.471 120.471 125.398 -4.927 RESID 157 (L): HA 5.327 5.327 4.881 0.446 RESID 157 (L): C 172.753 172.753 175.537 -2.784 RESID 157 (L): CA 52.052 52.052 54.177 -2.125 RESID 157 (L): CB 45.176 45.176 42.367 2.809 RESID 157 (L): H 7.711 7.711 8.796 -1.085 RESID 158 (E): N 120.250 120.250 125.065 -4.815 RESID 158 (E): HA 4.408 4.408 4.813 -0.405 RESID 158 (E): C 171.389 171.389 174.767 -3.378 RESID 158 (E): CA 52.440 52.440 54.858 -2.418 RESID 158 (E): CB 33.990 33.990 33.725 0.265 RESID 158 (E): H 8.877 8.877 8.886 -0.009 RESID 159 (L): N 126.250 126.250 120.780 5.470 RESID 159 (L): HA 5.047 5.047 4.843 0.204 RESID 159 (L): C 171.438 171.438 175.349 -3.911 RESID 159 (L): CA 50.437 50.437 54.384 -3.947 RESID 159 (L): CB 44.175 44.175 43.657 0.518 RESID 159 (L): H 9.110 9.110 8.430 0.680 RESID 160 (L): N 119.938 119.938 121.579 -1.641 RESID 160 (L): HA 5.106 5.106 5.492 -0.386 RESID 160 (L): C 173.932 173.932 177.142 -3.210 RESID 160 (L): CA 48.998 48.998 53.608 -4.610 RESID 160 (L): CB 41.497 41.497 45.168 -3.671 RESID 160 (L): H 8.016 8.016 9.052 -1.036 RESID 161 (G): N 108.063 108.063 107.936 0.127 RESID 161 (G): C 169.525 169.525 173.618 -4.093 RESID 161 (G): CA 44.622 44.622 44.193 0.429 RESID 161 (G): H 8.995 8.995 8.467 0.528 RESID 162 (C): N 116.188 116.188 120.469 -4.281 RESID 162 (C): HA 5.056 5.056 4.833 0.223 RESID 162 (C): C 171.731 171.731 175.700 -3.969 RESID 162 (C): CA 52.123 52.123 58.809 -6.686 RESID 162 (C): CB 39.080 39.080 27.105 11.975 RESID 162 (C): H 8.206 8.206 8.256 -0.050 RESID 163 (L): N 124.938 124.938 117.837 7.101 RESID 163 (L): HA 4.230 4.230 3.989 0.241 RESID 163 (L): C 173.587 173.587 175.084 -1.497 RESID 163 (L): CA 52.123 52.123 56.023 -3.900 RESID 163 (L): CB 40.247 40.247 40.516 -0.269 RESID 163 (L): H 8.511 8.511 8.339 0.172 N HA C CA CB H RESID 4 (G): 1.822 ----- -2.310 -2.243 ----- 0.168 RESID 5 (H): 0.487 -0.186 -2.510 -2.746 -2.836 -0.271 RESID 6 (G): 1.045 ----- -1.974 -2.606 ----- 0.024 RESID 7 (C): -0.559 -0.011 -4.137 -4.787 13.591 -0.104 RESID 8 (S): 3.666 -0.015 -3.393 -4.833 -2.469 0.110 RESID 9 (E): 1.604 -0.328 ----- -3.316 -2.162 0.022 RESID 10 (P): ----- 0.024 -1.140 -5.035 -2.373 ----- RESID 11 (L): 6.747 -0.597 -3.615 -2.837 -2.936 0.900 RESID 12 (G): -3.603 ----- -2.846 -1.274 ----- -1.204 RESID 13 (L): 4.595 0.124 -0.456 -1.724 -3.860 1.991 RESID 14 (K): 4.704 -0.326 -1.636 -0.802 -2.611 1.242 RESID 15 (N): -1.026 -0.198 -1.189 -4.580 -4.981 0.414 RESID 16 (N): -9.644 -0.776 -2.183 -3.506 -6.433 -1.448 RESID 17 (T): -2.026 -0.397 2.064 -0.392 -3.153 0.124 RESID 18 (I): -1.652 -0.216 ----- -3.393 -2.515 -0.521 RESID 19 (P): ----- -0.083 -1.625 -2.620 -2.138 ----- RESID 20 (D): 5.671 0.606 -0.353 1.359 -2.929 0.469 RESID 21 (S): -4.449 -0.377 -1.412 -0.566 -2.642 0.171 RESID 22 (Q): 3.319 -0.347 -3.530 -1.342 -3.897 0.498 RESID 23 (M): 1.255 0.907 -4.164 -2.881 -2.356 0.089 RESID 24 (S): 0.640 0.138 1.154 -2.671 -1.540 0.728 RESID 25 (A): -9.027 -0.028 -3.965 -0.925 0.287 0.230 RESID 26 (S): -0.609 1.444 -2.658 -3.794 -0.599 -0.982 RESID 27 (S): -0.527 -0.129 -2.503 -1.790 -4.058 -0.246 RESID 28 (S): -4.746 0.007 -5.197 -0.443 -2.126 0.148 RESID 29 (Y): 7.003 -0.095 -4.881 -3.251 -0.938 0.310 RESID 30 (K): 5.380 0.150 ----- -4.391 -2.445 -0.598 RESID 36 (A): ----- -0.386 -0.975 -0.561 -4.664 ----- RESID 37 (F): -1.545 -0.013 -4.277 -5.296 -5.421 -1.004 RESID 38 (G): -4.202 ----- -3.579 -2.922 ----- -0.754 RESID 39 (W): -1.574 -0.413 ----- -3.046 -2.048 -0.591 RESID 41 (P): ----- -0.629 -0.773 -0.523 -4.138 ----- RESID 42 (H): -9.543 1.099 -1.601 -1.954 -2.804 -1.706 RESID 43 (L): -1.877 -0.416 -1.515 -4.243 -3.762 -0.912 RESID 44 (G): 2.242 ----- -2.004 1.128 ----- -0.182 RESID 45 (R): 5.632 0.785 -3.344 -3.894 0.878 1.078 RESID 46 (L): 3.045 -0.433 -6.303 -3.837 -0.687 -0.832 RESID 47 (D): -0.271 0.091 -2.660 -3.378 -3.649 1.281 RESID 48 (N): 2.154 0.371 -2.122 -1.467 -2.541 -0.303 RESID 49 (Q): 8.765 0.642 -4.639 -6.212 1.151 0.009 RESID 50 (G): -2.017 ----- -4.738 -5.724 ----- -0.196 RESID 51 (K): 2.420 -0.505 -3.026 -0.631 -2.000 -0.120 RESID 52 (I): -4.004 -1.142 -1.902 -3.808 -4.231 -0.852 RESID 53 (N): 9.410 -0.095 -6.247 -4.390 -1.702 -1.565 RESID 54 (A): -3.446 0.138 -3.592 -3.807 -0.974 -0.730 RESID 55 (W): -6.080 -0.131 -0.454 -3.740 -4.158 -0.748 RESID 56 (T): 1.900 -0.220 -3.188 -2.841 -1.943 -0.579 RESID 57 (A): 4.432 -0.763 -1.164 -1.221 -4.281 -1.523 RESID 58 (Q): 2.028 0.269 -5.066 -0.934 -3.248 0.049 RESID 59 (S): -7.212 0.010 -2.550 -6.183 -0.076 -1.210 RESID 60 (N): 3.470 -0.236 -2.506 -6.076 -3.348 -0.017 RESID 61 (S): 4.650 -0.126 -4.446 -2.142 -2.177 -1.066 RESID 62 (A): -0.807 -0.011 -2.630 -3.207 -3.655 0.241 RESID 63 (K): -1.150 0.345 -2.732 -4.481 -2.239 0.196 RESID 64 (E): 0.616 -0.087 ----- -4.449 -3.495 -0.576 RESID 65 (W): -9.054 -0.142 -3.459 -0.849 -2.892 0.204 RESID 66 (L): -4.156 -0.020 -2.408 -2.107 -2.288 -1.202 RESID 67 (Q): 1.989 0.577 -3.862 -2.375 -0.065 1.293 RESID 68 (V): -0.597 -0.210 -3.313 -2.392 0.480 0.390 RESID 69 (D): -0.983 -0.354 -2.651 -3.626 -2.606 0.011 RESID 70 (L): 1.692 -0.613 -1.573 -0.796 -3.673 0.738 RESID 71 (G): 4.873 ----- -6.069 -3.764 ----- 1.118 RESID 72 (T): -2.136 -0.142 -5.207 -5.612 -3.188 -0.761 RESID 73 (Q): 0.193 -0.096 -1.811 -2.876 -1.196 -0.352 RESID 74 (R): 4.359 -0.143 -3.253 -3.154 -3.388 0.248 RESID 75 (Q): -0.487 -0.030 -4.540 -2.698 -2.947 -0.188 RESID 76 (V): 6.977 -0.182 -2.700 -0.704 -3.701 -0.122 RESID 77 (T): -3.347 -0.222 -1.320 -3.736 -2.300 0.225 RESID 78 (G): 1.331 ----- -3.338 -2.200 ----- -0.054 RESID 79 (I): 1.204 -0.287 -4.596 -1.908 -2.523 -0.420 RESID 80 (I): 2.023 0.542 -0.850 -3.286 -4.122 -0.429 RESID 81 (T): -10.650 0.100 -1.488 -2.399 -0.815 -0.437 RESID 82 (Q): 0.220 -0.197 -2.038 -2.602 -0.268 0.328 RESID 83 (G): 3.514 ----- -2.916 -2.032 ----- 0.725 RESID 84 (A): -2.206 -0.067 -4.078 -0.542 -3.742 0.953 RESID 85 (R): -2.916 0.490 -2.845 -2.814 -1.207 -0.050 RESID 86 (D): 3.028 0.337 -2.429 -2.797 -1.472 -0.189 RESID 87 (F): 7.639 -0.352 -3.923 -0.938 -3.802 1.271 RESID 88 (G): -6.750 ----- -5.553 -3.044 ----- -0.453 RESID 89 (H): -3.262 -0.021 -2.880 -1.847 -2.061 0.123 RESID 90 (I): -0.976 0.119 -2.859 -3.136 -2.122 1.341 RESID 91 (Q): 1.123 0.224 -3.816 -3.093 -3.541 0.268 RESID 92 (Y): -0.555 0.230 -2.950 -3.524 -3.662 -0.840 RESID 93 (V): 0.436 -0.052 -2.900 -0.445 -2.935 1.573 RESID 94 (A): 6.548 0.242 -0.744 -2.168 -3.460 0.226 RESID 95 (S): -2.398 0.778 -2.000 -2.745 -1.448 0.152 RESID 96 (Y): -4.352 0.288 -4.483 -0.526 -3.604 0.300 RESID 97 (K): -3.922 0.475 -2.038 -3.297 0.509 0.728 RESID 98 (V): -5.186 0.049 -3.652 -1.540 -1.484 1.137 RESID 99 (A): -4.808 0.307 -2.628 -3.419 -1.323 -0.218 RESID 100 (H): -2.258 0.814 -4.198 -3.093 -2.124 0.520 RESID 101 (S): -5.214 -0.876 -1.964 -3.015 -4.888 -0.609 RESID 102 (D): 1.892 0.512 -2.949 -2.948 -2.449 0.398 RESID 103 (D): -0.342 -0.062 -2.992 -4.161 -2.477 -0.376 RESID 104 (G): 4.981 ----- -5.777 -4.665 ----- -0.643 RESID 105 (V): 4.956 -0.295 -2.416 -1.696 -0.421 -0.037 RESID 106 (Q): 0.417 0.220 -1.587 -2.783 -1.618 0.941 RESID 107 (W): 1.794 -0.756 -4.378 1.335 0.773 0.768 RESID 108 (T): -0.631 -0.091 -3.718 -4.584 -0.387 -0.193 RESID 109 (V): 4.904 0.007 -1.172 -0.026 -4.672 1.137 RESID 110 (Y): 11.445 -0.542 -3.052 2.472 -1.792 0.961 RESID 111 (E): 8.032 0.457 -4.177 -5.951 0.324 -0.526 RESID 112 (E): -6.993 -0.130 -3.783 -4.451 0.893 -0.785 RESID 113 (Q): 2.174 -0.793 -2.742 -2.516 -6.271 1.091 RESID 114 (G): -3.775 ----- -3.290 -2.657 ----- 0.409 RESID 115 (S): -3.108 0.013 -4.105 -4.010 -0.800 -0.501 RESID 116 (S): 3.580 -0.138 -2.338 -2.709 -2.439 0.666 RESID 117 (K): 7.760 -0.434 -5.127 -2.313 -3.124 0.681 RESID 118 (V): 11.311 -0.164 -1.247 -4.901 -3.973 0.357 RESID 119 (F): 6.324 -1.104 -1.228 0.483 -4.703 1.147 RESID 120 (Q): -4.071 -0.329 -3.532 -3.168 -3.562 0.174 RESID 121 (G): 1.542 ----- -3.918 -3.814 ----- -0.651 RESID 122 (N): 2.709 -0.745 -5.368 1.015 -0.426 -0.193 RESID 123 (L): -6.002 -0.388 -2.781 -3.052 -0.595 0.050 RESID 124 (D): -2.054 -0.455 -3.846 -3.185 -6.904 -0.492 RESID 125 (N): -13.555 -0.052 -5.640 -3.039 -3.786 -0.030 RESID 126 (N): -3.643 0.509 0.151 -4.220 1.542 -0.752 RESID 127 (S): 5.644 -0.509 -2.560 -1.420 -4.780 1.570 RESID 128 (H): 1.275 -1.159 -0.610 -1.583 -1.662 0.207 RESID 129 (K): -1.994 0.475 -2.966 -4.010 -3.514 -0.048 RESID 130 (K): 15.935 0.516 -2.745 -4.699 -3.134 0.815 RESID 131 (N): 8.112 0.298 -4.068 -3.280 -0.836 0.844 RESID 132 (I): -1.027 -0.138 -3.598 -3.563 -1.998 0.328 RESID 133 (F): 8.953 0.062 -1.911 -3.239 -1.973 0.077 RESID 134 (E): 3.460 0.045 -2.219 -1.524 -2.770 0.759 RESID 135 (K): 1.289 0.217 ----- -4.373 -1.095 -0.092 RESID 136 (P): ----- -0.779 -3.705 -1.540 -1.841 ----- RESID 137 (F): -1.076 0.349 -4.686 -7.332 -4.103 -1.181 RESID 138 (M): -2.695 0.778 -1.487 -7.495 -4.447 -0.732 RESID 139 (A): 2.966 0.288 -2.022 -2.380 -0.487 1.017 RESID 140 (R): -3.410 0.043 -4.889 -2.098 -4.296 -0.715 RESID 141 (Y): 0.221 0.026 0.015 -1.863 -0.725 0.696 RESID 142 (V): 6.609 0.241 -2.230 -0.823 -1.413 0.008 RESID 143 (R): 0.888 0.874 -1.718 -2.902 -1.169 0.378 RESID 144 (V): -3.699 -0.751 -2.456 -0.923 -5.279 -0.178 RESID 145 (L): 0.930 -0.963 ----- -3.086 -7.681 0.146 RESID 146 (P): ----- -0.357 -2.927 -1.858 -2.385 ----- RESID 147 (V): 2.033 -0.192 -4.313 -2.107 -2.902 -0.063 RESID 148 (S): -6.587 -1.082 -1.513 -3.455 -0.532 -0.279 RESID 149 (W): -5.865 0.127 -4.639 -1.915 -3.483 -0.250 RESID 150 (H): -0.760 -0.131 -2.307 -3.483 -4.654 0.269 RESID 151 (N): -2.195 -0.334 -1.801 -0.133 -4.028 0.064 RESID 152 (R): 1.964 -0.508 -4.058 -3.147 0.635 0.606 RESID 153 (I): -10.039 -0.794 -5.366 -3.497 -2.147 -2.039 RESID 154 (T): 3.116 0.313 -3.156 -2.994 0.195 -2.113 RESID 155 (L): 1.898 -1.505 -1.471 -2.545 2.659 0.140 RESID 156 (R): -0.570 -0.907 -1.769 -0.614 0.404 -0.388 RESID 157 (L): -4.927 0.446 -2.784 -2.125 2.809 -1.085 RESID 158 (E): -4.815 -0.405 -3.378 -2.418 0.265 -0.009 RESID 159 (L): 5.470 0.204 -3.911 -3.947 0.518 0.680 RESID 160 (L): -1.641 -0.386 -3.210 -4.610 -3.671 -1.036 RESID 161 (G): 0.127 ----- -4.093 0.429 ----- 0.528 RESID 162 (C): -4.281 0.223 -3.969 -6.686 11.975 -0.050 RESID 163 (L): 7.101 0.241 -1.497 -3.900 -0.269 0.172 DATA CS_STAT_INFO N RMS: 4.793 ppm Count: 148 Average Difference: -0.271 +/- 4.802 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 169 Average Difference: 0.109 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 3.244 ppm Count: 148 Average Difference: 2.897 +/- 1.463 ppm DATA CS_STAT_INFO CA RMS: 3.215 ppm Count: 155 Average Difference: 2.731 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 3.328 ppm Count: 141 Average Difference: 2.127 +/- 2.569 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 148 Average Difference: 0.001 +/- 0.746 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.994 -0.654 RESID 3 (S): C 172.158 172.158 173.020 -0.862 RESID 3 (S): CA 55.596 55.596 57.684 -2.088 RESID 3 (S): CB 61.140 61.140 65.556 -4.416 RESID 4 (G): N 110.700 110.700 108.903 1.797 RESID 4 (G): C 171.344 171.344 172.586 -1.242 RESID 4 (G): CA 42.540 42.540 45.265 -2.725 RESID 4 (G): H 8.419 8.419 8.249 0.170 RESID 5 (H): N 118.750 118.750 118.333 0.417 RESID 5 (H): HA 4.496 4.496 4.655 -0.160 RESID 5 (H): C 173.122 173.122 175.754 -2.632 RESID 5 (H): CA 53.449 53.449 56.252 -2.803 RESID 5 (H): CB 27.900 27.900 30.654 -2.754 RESID 5 (H): H 8.310 8.310 8.594 -0.284 RESID 6 (G): N 110.625 110.625 112.409 -1.784 RESID 6 (G): C 171.322 171.322 173.001 -1.679 RESID 6 (G): CA 42.572 42.572 44.388 -1.816 RESID 6 (G): H 8.414 8.414 8.156 0.258 RESID 7 (C): N 118.533 118.533 120.057 -1.524 RESID 7 (C): HA 4.569 4.569 4.561 0.008 RESID 7 (C): C 171.313 171.313 175.017 -3.704 RESID 7 (C): CA 53.315 53.315 57.747 -4.432 RESID 7 (C): CB 42.748 42.748 29.898 12.850 RESID 7 (C): H 8.322 8.322 8.143 0.179 RESID 8 (S): N 118.750 118.750 115.738 3.012 RESID 8 (S): HA 4.120 4.120 4.089 0.031 RESID 8 (S): C 170.189 170.189 173.510 -3.321 RESID 8 (S): CA 54.031 54.031 59.110 -5.079 RESID 8 (S): CB 60.184 60.184 61.841 -1.657 RESID 8 (S): H 8.726 8.726 8.541 0.185 RESID 9 (E): N 122.438 122.438 120.677 1.761 RESID 9 (E): HA 4.389 4.389 4.876 -0.487 RESID 9 (E): CA 50.860 50.860 53.406 -2.546 RESID 9 (E): CB 27.660 27.660 30.744 -3.083 RESID 9 (E): H 8.372 8.372 8.248 0.124 RESID 10 (P): HA 4.560 4.560 4.502 0.058 RESID 10 (P): C 175.797 175.797 176.561 -0.764 RESID 10 (P): CA 59.984 59.984 62.604 -2.620 RESID 10 (P): CB 30.041 30.041 32.721 -2.679 RESID 11 (L): N 121.877 121.877 114.373 7.504 RESID 11 (L): HA 4.169 4.169 4.740 -0.571 RESID 11 (L): C 173.756 173.756 176.824 -3.068 RESID 11 (L): CA 52.713 52.713 54.669 -1.956 RESID 11 (L): CB 39.091 39.091 42.264 -3.173 RESID 11 (L): H 8.798 8.798 8.462 0.336 RESID 12 (G): N 102.751 102.751 107.290 -4.539 RESID 12 (G): C 172.634 172.634 173.335 -0.701 RESID 12 (G): CA 43.997 43.997 45.730 -1.733 RESID 12 (G): H 7.048 7.048 8.037 -0.989 RESID 13 (L): N 124.313 124.313 118.418 5.895 RESID 13 (L): HA 4.287 4.287 4.612 -0.325 RESID 13 (L): C 177.327 177.327 175.111 2.216 RESID 13 (L): CA 54.623 54.623 55.055 -0.432 RESID 13 (L): CB 37.747 37.747 43.038 -5.290 RESID 13 (L): H 9.924 9.924 7.897 2.027 RESID 14 (K): N 122.116 122.116 118.426 3.690 RESID 14 (K): HA 3.884 3.884 4.382 -0.498 RESID 14 (K): C 175.020 175.020 175.825 -0.805 RESID 14 (K): CA 57.131 57.131 57.045 0.086 RESID 14 (K): CB 30.178 30.178 33.879 -3.701 RESID 14 (K): H 9.345 9.345 7.862 1.483 RESID 15 (N): N 112.751 112.751 117.230 -4.479 RESID 15 (N): HA 4.491 4.491 4.791 -0.300 RESID 15 (N): C 172.704 172.704 174.853 -2.149 RESID 15 (N): CA 48.998 48.998 53.759 -4.761 RESID 15 (N): CB 34.622 34.622 39.942 -5.320 RESID 15 (N): H 8.443 8.443 8.357 0.086 RESID 16 (N): N 109.313 109.313 116.400 -7.087 RESID 16 (N): HA 4.188 4.188 4.880 -0.692 RESID 16 (N): C 171.562 171.562 174.401 -2.839 RESID 16 (N): CA 49.103 49.103 52.848 -3.745 RESID 16 (N): CB 34.622 34.622 40.282 -5.660 RESID 16 (N): H 7.294 7.294 7.938 -0.644 RESID 17 (T): N 112.438 112.438 113.853 -1.415 RESID 17 (T): HA 4.084 4.084 4.421 -0.337 RESID 17 (T): C 174.861 174.861 172.943 1.918 RESID 17 (T): CA 62.123 62.123 62.142 -0.019 RESID 17 (T): CB 66.498 66.498 68.705 -2.207 RESID 17 (T): H 8.265 8.265 8.330 -0.065 RESID 18 (I): N 124.313 124.313 124.486 -0.173 RESID 18 (I): HA 4.187 4.187 4.090 0.097 RESID 18 (I): CA 54.910 54.910 60.737 -5.827 RESID 18 (I): CB 34.970 34.970 37.922 -2.952 RESID 18 (I): H 7.719 7.719 7.937 -0.218 RESID 19 (P): HA 4.488 4.488 4.384 0.104 RESID 19 (P): C 174.187 174.187 176.043 -1.856 RESID 19 (P): CA 59.682 59.682 62.136 -2.454 RESID 19 (P): CB 30.300 30.300 32.297 -1.997 RESID 20 (D): N 120.875 120.875 119.688 1.187 RESID 20 (D): HA 4.014 4.014 4.141 -0.127 RESID 20 (D): C 175.085 175.085 175.492 -0.407 RESID 20 (D): CA 55.248 55.248 54.140 1.108 RESID 20 (D): CB 37.747 37.747 38.917 -1.170 RESID 20 (D): H 8.634 8.634 8.296 0.338 RESID 21 (S): N 110.286 110.286 113.290 -3.004 RESID 21 (S): HA 4.066 4.066 4.788 -0.722 RESID 21 (S): C 173.079 173.079 174.880 -1.801 RESID 21 (S): CA 57.230 57.230 57.829 -0.599 RESID 21 (S): CB 59.603 59.603 64.347 -4.744 RESID 21 (S): H 8.031 8.031 7.543 0.488 RESID 22 (Q): N 119.938 119.938 117.982 1.956 RESID 22 (Q): HA 4.364 4.364 4.339 0.025 RESID 22 (Q): C 172.098 172.098 175.158 -3.060 RESID 22 (Q): CA 53.998 53.998 57.266 -3.268 RESID 22 (Q): CB 26.110 26.110 29.711 -3.601 RESID 22 (Q): H 7.678 7.678 7.824 -0.146 RESID 23 (M): N 121.500 121.500 118.781 2.719 RESID 23 (M): HA 5.302 5.302 4.907 0.395 RESID 23 (M): C 170.918 170.918 174.878 -3.960 RESID 23 (M): CA 52.871 52.871 55.744 -2.873 RESID 23 (M): CB 31.500 31.500 35.758 -4.258 RESID 23 (M): H 7.883 7.883 7.586 0.297 RESID 24 (S): N 115.858 115.858 112.749 3.109 RESID 24 (S): HA 4.623 4.623 4.786 -0.163 RESID 24 (S): C 173.500 173.500 172.256 1.244 RESID 24 (S): CA 54.611 54.611 57.757 -3.146 RESID 24 (S): CB 63.620 63.620 64.520 -0.900 RESID 24 (S): H 9.217 9.217 8.523 0.694 RESID 25 (A): N 118.063 118.063 126.864 -8.801 RESID 25 (A): HA 4.480 4.480 5.115 -0.635 RESID 25 (A): C 173.750 173.750 177.665 -3.915 RESID 25 (A): CA 48.998 48.998 49.994 -0.996 RESID 25 (A): CB 22.121 22.121 21.780 0.341 RESID 25 (A): H 8.414 8.414 8.298 0.116 RESID 26 (S): N 115.209 115.209 115.557 -0.348 RESID 26 (S): HA 5.650 5.650 4.397 1.253 RESID 26 (S): C 172.409 172.409 174.311 -1.902 RESID 26 (S): CA 57.180 57.180 60.975 -3.795 RESID 26 (S): CB 63.080 63.080 63.556 -0.476 RESID 26 (S): H 7.323 7.323 8.838 -1.515 RESID 27 (S): N 112.444 112.444 111.375 1.069 RESID 27 (S): HA 4.492 4.492 4.673 -0.181 RESID 27 (S): C 169.771 169.771 173.029 -3.258 RESID 27 (S): CA 55.860 55.860 58.104 -2.244 RESID 27 (S): CB 61.049 61.049 65.054 -4.005 RESID 27 (S): H 7.521 7.521 8.150 -0.629 RESID 28 (S): N 111.275 111.275 117.782 -6.507 RESID 28 (S): HA 5.231 5.231 4.897 0.334 RESID 28 (S): C 169.778 169.778 174.511 -4.733 RESID 28 (S): CA 55.940 55.940 56.733 -0.793 RESID 28 (S): CB 63.580 63.580 65.303 -1.724 RESID 28 (S): H 8.603 8.603 8.177 0.426 RESID 29 (Y): N 126.113 126.113 119.688 6.425 RESID 29 (Y): HA 4.126 4.126 4.085 0.041 RESID 29 (Y): C 170.819 170.819 175.517 -4.698 RESID 29 (Y): CA 55.030 55.030 58.129 -3.099 RESID 29 (Y): CB 37.430 37.430 37.913 -0.483 RESID 29 (Y): H 8.348 8.348 8.326 0.022 RESID 30 (K): N 126.567 126.567 125.712 0.855 RESID 30 (K): HA 4.297 4.297 4.015 0.282 RESID 30 (K): CA 51.700 51.700 56.598 -4.898 RESID 30 (K): CB 30.900 30.900 32.968 -2.068 RESID 30 (K): H 7.681 7.681 8.386 -0.705 RESID 36 (A): HA 4.179 4.179 4.628 -0.449 RESID 36 (A): C 175.027 175.027 175.478 -0.451 RESID 36 (A): CA 50.873 50.873 51.578 -0.705 RESID 36 (A): CB 15.871 15.871 20.064 -4.194 RESID 37 (F): N 117.750 117.750 121.908 -4.158 RESID 37 (F): HA 4.683 4.683 4.586 0.097 RESID 37 (F): C 171.796 171.796 176.699 -4.903 RESID 37 (F): CA 52.425 52.425 58.993 -6.568 RESID 37 (F): CB 36.420 36.420 39.705 -3.285 RESID 37 (F): H 7.773 7.773 8.736 -0.963 RESID 38 (G): N 103.376 103.376 108.494 -5.118 RESID 38 (G): C 170.875 170.875 173.716 -2.841 RESID 38 (G): CA 42.122 42.122 45.075 -2.953 RESID 38 (G): H 6.889 6.889 8.222 -1.333 RESID 39 (W): N 120.563 120.563 119.639 0.924 RESID 39 (W): HA 4.493 4.493 4.692 -0.199 RESID 39 (W): CA 53.373 53.373 57.491 -4.118 RESID 39 (W): CB 27.747 27.747 29.518 -1.771 RESID 39 (W): H 8.014 8.014 7.836 0.178 RESID 41 (P): HA 4.095 4.095 4.815 -0.720 RESID 41 (P): C 175.123 175.123 176.072 -0.949 RESID 41 (P): CA 62.474 62.474 63.235 -0.761 RESID 41 (P): CB 28.530 28.530 32.601 -4.071 RESID 42 (H): N 107.438 107.438 116.828 -9.390 RESID 42 (H): HA 5.363 5.363 4.256 1.107 RESID 42 (H): C 172.797 172.797 173.983 -1.186 RESID 42 (H): CA 54.623 54.623 56.839 -2.216 RESID 42 (H): CB 26.496 26.496 28.944 -2.448 RESID 42 (H): H 7.095 7.095 8.637 -1.542 RESID 43 (L): N 119.077 119.077 120.127 -1.050 RESID 43 (L): HA 4.124 4.124 4.551 -0.427 RESID 43 (L): C 177.068 177.068 178.125 -1.057 RESID 43 (L): CA 51.500 51.500 55.577 -4.077 RESID 43 (L): CB 38.010 38.010 42.707 -4.697 RESID 43 (L): H 7.362 7.362 8.116 -0.754 RESID 44 (G): N 109.626 109.626 107.181 2.445 RESID 44 (G): C 171.943 171.943 174.047 -2.104 RESID 44 (G): CA 46.497 46.497 45.454 1.043 RESID 44 (G): H 8.259 8.259 8.541 -0.282 RESID 45 (R): N 123.688 123.688 117.840 5.848 RESID 45 (R): HA 4.648 4.648 3.996 0.652 RESID 45 (R): C 172.685 172.685 175.800 -3.115 RESID 45 (R): CA 51.878 51.878 56.213 -4.335 RESID 45 (R): CB 31.146 31.146 30.425 0.721 RESID 45 (R): H 8.346 8.346 7.378 0.968 RESID 46 (L): N 125.010 125.010 120.795 4.215 RESID 46 (L): HA 3.546 3.546 4.319 -0.773 RESID 46 (L): C 172.320 172.320 177.249 -4.929 RESID 46 (L): CA 53.212 53.212 55.070 -1.858 RESID 46 (L): CB 41.790 41.790 42.622 -0.832 RESID 46 (L): H 7.469 7.469 8.325 -0.856 RESID 47 (D): N 119.625 119.625 120.947 -1.322 RESID 47 (D): HA 4.250 4.250 4.357 -0.107 RESID 47 (D): C 173.206 173.206 174.673 -1.467 RESID 47 (D): CA 53.373 53.373 54.724 -1.351 RESID 47 (D): CB 36.496 36.496 40.768 -4.272 RESID 47 (D): H 10.297 10.297 8.661 1.636 RESID 48 (N): N 119.313 119.313 117.842 1.471 RESID 48 (N): HA 4.606 4.606 4.689 -0.083 RESID 48 (N): C 173.770 173.770 176.181 -2.411 RESID 48 (N): CA 52.123 52.123 53.218 -1.095 RESID 48 (N): CB 34.622 34.622 39.073 -4.451 RESID 48 (N): H 8.217 8.217 8.224 -0.007 RESID 49 (Q): N 124.313 124.313 122.824 1.489 RESID 49 (Q): HA 4.638 4.638 4.146 0.492 RESID 49 (Q): C 172.453 172.453 176.502 -4.049 RESID 49 (Q): CA 51.498 51.498 57.028 -5.530 RESID 49 (Q): CB 28.997 28.997 28.451 0.546 RESID 49 (Q): H 8.295 8.295 8.673 -0.378 RESID 50 (G): N 108.063 108.063 109.791 -1.728 RESID 50 (G): C 169.975 169.975 174.213 -4.238 RESID 50 (G): CA 40.872 40.872 44.881 -4.009 RESID 50 (G): H 8.043 8.043 8.174 -0.131 RESID 51 (K): N 119.219 119.219 117.688 1.531 RESID 51 (K): HA 3.785 3.785 4.454 -0.669 RESID 51 (K): C 174.102 174.102 176.163 -2.061 RESID 51 (K): CA 56.329 56.329 56.070 0.259 RESID 51 (K): CB 29.670 29.670 32.213 -2.543 RESID 51 (K): H 8.073 8.073 8.179 -0.106 RESID 52 (I): N 116.500 116.500 119.503 -3.003 RESID 52 (I): HA 2.700 2.700 4.020 -1.320 RESID 52 (I): C 173.399 173.399 175.584 -2.185 RESID 52 (I): CA 58.373 58.373 59.875 -1.502 RESID 52 (I): CB 33.997 33.997 37.768 -3.771 RESID 52 (I): H 7.254 7.254 8.152 -0.898 RESID 53 (N): N 124.000 124.000 115.457 8.543 RESID 53 (N): HA 4.414 4.414 4.574 -0.161 RESID 53 (N): C 167.748 167.748 173.599 -5.851 RESID 53 (N): CA 49.623 49.623 54.086 -4.463 RESID 53 (N): CB 35.247 35.247 37.510 -2.263 RESID 53 (N): H 7.006 7.006 8.444 -1.438 RESID 54 (A): N 115.563 115.563 118.872 -3.309 RESID 54 (A): HA 4.543 4.543 4.402 0.141 RESID 54 (A): C 171.262 171.262 175.357 -4.095 RESID 54 (A): CA 47.747 47.747 51.441 -3.694 RESID 54 (A): CB 20.871 20.871 21.765 -0.894 RESID 54 (A): H 6.848 6.848 7.524 -0.676 RESID 55 (W): N 116.500 116.500 125.372 -8.872 RESID 55 (W): HA 4.780 4.780 4.907 -0.127 RESID 55 (W): C 174.076 174.076 174.772 -0.696 RESID 55 (W): CA 53.373 53.373 57.511 -4.138 RESID 55 (W): CB 26.496 26.496 30.981 -4.485 RESID 55 (W): H 7.579 7.579 8.418 -0.839 RESID 56 (T): N 124.938 124.938 122.694 2.244 RESID 56 (T): HA 4.751 4.751 5.028 -0.277 RESID 56 (T): C 169.682 169.682 172.778 -3.096 RESID 56 (T): CA 56.498 56.498 59.660 -3.162 RESID 56 (T): CB 69.624 69.624 71.011 -1.387 RESID 56 (T): H 7.493 7.493 7.957 -0.464 RESID 57 (A): N 126.813 126.813 122.819 3.994 RESID 57 (A): HA 3.680 3.680 4.530 -0.850 RESID 57 (A): C 175.139 175.139 177.351 -2.212 RESID 57 (A): CA 48.373 48.373 49.249 -0.876 RESID 57 (A): CB 16.496 16.496 19.849 -3.353 RESID 57 (A): H 6.501 6.501 7.735 -1.234 RESID 58 (Q): N 121.188 121.188 124.515 -3.327 RESID 58 (Q): HA 4.639 4.639 4.006 0.633 RESID 58 (Q): C 172.093 172.093 175.334 -3.241 RESID 58 (Q): CA 56.720 56.720 58.100 -1.380 RESID 58 (Q): CB 26.140 26.140 29.074 -2.934 RESID 58 (Q): H 8.608 8.608 8.699 -0.091 RESID 59 (S): N 109.483 109.483 110.180 -0.697 RESID 59 (S): HA 4.285 4.285 4.501 -0.216 RESID 59 (S): C 171.207 171.207 172.057 -0.850 RESID 59 (S): CA 52.930 52.930 56.928 -3.998 RESID 59 (S): CB 63.130 63.130 66.076 -2.946 RESID 59 (S): H 6.743 6.743 7.617 -0.874 RESID 60 (N): N 119.313 119.313 116.402 2.911 RESID 60 (N): HA 3.983 3.983 4.468 -0.485 RESID 60 (N): C 170.818 170.818 174.797 -3.979 RESID 60 (N): CA 47.747 47.747 53.459 -5.712 RESID 60 (N): CB 33.997 33.997 39.147 -5.150 RESID 60 (N): H 8.145 8.145 8.284 -0.139 RESID 61 (S): N 117.331 117.331 115.719 1.612 RESID 61 (S): HA 4.581 4.581 4.715 -0.134 RESID 61 (S): C 169.688 169.688 174.189 -4.501 RESID 61 (S): CA 54.030 54.030 58.491 -4.461 RESID 61 (S): CB 62.306 62.306 63.892 -1.586 RESID 61 (S): H 6.349 6.349 8.182 -1.833 RESID 62 (A): N 123.063 123.063 122.142 0.921 RESID 62 (A): HA 4.625 4.625 3.742 0.883 RESID 62 (A): C 175.129 175.129 176.696 -1.567 RESID 62 (A): CA 50.248 50.248 53.785 -3.537 RESID 62 (A): CB 15.871 15.871 17.887 -2.015 RESID 62 (A): H 8.812 8.812 7.691 1.121 RESID 63 (K): N 117.895 117.895 117.667 0.228 RESID 63 (K): HA 4.467 4.467 4.063 0.404 RESID 63 (K): C 173.977 173.977 176.759 -2.782 RESID 63 (K): CA 53.351 53.351 56.259 -2.908 RESID 63 (K): CB 29.777 29.777 32.371 -2.594 RESID 63 (K): H 8.107 8.107 7.926 0.181 RESID 64 (E): N 119.625 119.625 118.848 0.777 RESID 64 (E): HA 4.350 4.350 3.506 0.844 RESID 64 (E): CA 52.410 52.410 57.052 -4.642 RESID 64 (E): CB 27.230 27.230 29.825 -2.595 RESID 64 (E): H 7.389 7.389 7.706 -0.317 RESID 65 (W): N 111.188 111.188 114.464 -3.276 RESID 65 (W): HA 5.004 5.004 4.951 0.053 RESID 65 (W): C 169.955 169.955 173.732 -3.777 RESID 65 (W): CA 53.373 53.373 55.618 -2.245 RESID 65 (W): CB 28.372 28.372 30.836 -2.464 RESID 65 (W): H 8.747 8.747 7.909 0.838 RESID 66 (L): N 119.000 119.000 123.317 -4.317 RESID 66 (L): HA 4.184 4.184 4.586 -0.402 RESID 66 (L): C 171.627 171.627 174.505 -2.878 RESID 66 (L): CA 50.880 50.880 53.328 -2.448 RESID 66 (L): CB 42.040 42.040 44.856 -2.816 RESID 66 (L): H 7.322 7.322 8.541 -1.219 RESID 67 (Q): N 126.813 126.813 125.748 1.065 RESID 67 (Q): HA 5.473 5.473 4.856 0.617 RESID 67 (Q): C 170.955 170.955 173.698 -2.743 RESID 67 (Q): CA 51.498 51.498 53.409 -1.911 RESID 67 (Q): CB 31.450 31.450 32.723 -1.273 RESID 67 (Q): H 9.649 9.649 8.713 0.936 RESID 68 (V): N 123.688 123.688 121.675 2.013 RESID 68 (V): HA 4.553 4.553 4.801 -0.248 RESID 68 (V): C 171.409 171.409 174.227 -2.818 RESID 68 (V): CA 58.373 58.373 60.570 -2.197 RESID 68 (V): CB 33.372 33.372 33.850 -0.478 RESID 68 (V): H 9.274 9.274 8.673 0.601 RESID 69 (D): N 125.563 125.563 126.087 -0.524 RESID 69 (D): HA 4.728 4.728 5.390 -0.662 RESID 69 (D): C 173.626 173.626 175.367 -1.741 RESID 69 (D): CA 49.523 49.523 52.891 -3.368 RESID 69 (D): CB 39.057 39.057 43.614 -4.557 RESID 69 (D): H 8.697 8.697 8.725 -0.028 RESID 70 (L): N 124.313 124.313 121.931 2.382 RESID 70 (L): HA 3.995 3.995 4.574 -0.579 RESID 70 (L): C 176.284 176.284 178.656 -2.372 RESID 70 (L): CA 53.360 53.360 54.388 -1.028 RESID 70 (L): CB 38.995 38.995 42.162 -3.167 RESID 70 (L): H 9.392 9.392 9.045 0.347 RESID 71 (G): N 111.501 111.501 107.903 3.598 RESID 71 (G): C 169.373 169.373 175.364 -5.991 RESID 71 (G): CA 42.747 42.747 46.574 -3.827 RESID 71 (G): H 9.004 9.004 7.925 1.079 RESID 72 (T): N 112.126 112.126 114.342 -2.216 RESID 72 (T): HA 4.165 4.165 4.320 -0.155 RESID 72 (T): C 168.700 168.700 174.563 -5.863 RESID 72 (T): CA 56.498 56.498 61.865 -5.367 RESID 72 (T): CB 66.498 66.498 69.543 -3.045 RESID 72 (T): H 7.314 7.314 7.974 -0.660 RESID 73 (Q): N 120.250 120.250 119.414 0.836 RESID 73 (Q): HA 3.844 3.844 4.086 -0.242 RESID 73 (Q): C 172.891 172.891 174.383 -1.492 RESID 73 (Q): CA 53.998 53.998 56.787 -2.789 RESID 73 (Q): CB 26.496 26.496 27.864 -1.368 RESID 73 (Q): H 7.837 7.837 8.252 -0.414 RESID 74 (R): N 124.313 124.313 121.053 3.260 RESID 74 (R): HA 4.627 4.627 4.692 -0.065 RESID 74 (R): C 171.255 171.255 175.759 -4.504 RESID 74 (R): CA 50.248 50.248 54.106 -3.858 RESID 74 (R): CB 30.872 30.872 32.358 -1.486 RESID 74 (R): H 8.445 8.445 8.132 0.313 RESID 75 (Q): N 121.188 121.188 123.834 -2.646 RESID 75 (Q): HA 4.643 4.643 4.675 -0.032 RESID 75 (Q): C 171.250 171.250 175.640 -4.390 RESID 75 (Q): CA 53.141 53.141 55.746 -2.605 RESID 75 (Q): CB 26.549 26.549 29.327 -2.778 RESID 75 (Q): H 8.554 8.554 8.700 -0.146 RESID 76 (V): N 130.250 130.250 123.211 7.039 RESID 76 (V): HA 4.254 4.254 4.745 -0.491 RESID 76 (V): C 172.746 172.746 175.491 -2.745 RESID 76 (V): CA 60.248 60.248 60.843 -0.595 RESID 76 (V): CB 28.997 28.997 32.862 -3.865 RESID 76 (V): H 8.880 8.880 8.995 -0.115 RESID 77 (T): N 113.376 113.376 119.015 -5.639 RESID 77 (T): HA 4.386 4.386 4.751 -0.365 RESID 77 (T): C 172.844 172.844 173.659 -0.815 RESID 77 (T): CA 58.373 58.373 61.191 -2.817 RESID 77 (T): CB 67.748 67.748 69.402 -1.654 RESID 77 (T): H 9.274 9.274 9.048 0.226 RESID 78 (G): N 110.563 110.563 108.286 2.277 RESID 78 (G): C 168.437 168.437 171.585 -3.148 RESID 78 (G): CA 43.372 43.372 45.869 -2.497 RESID 78 (G): H 7.637 7.637 7.619 0.018 RESID 79 (I): N 117.729 117.729 115.049 2.680 RESID 79 (I): HA 4.807 4.807 5.310 -0.503 RESID 79 (I): C 168.322 168.322 173.388 -5.066 RESID 79 (I): CA 56.969 56.969 59.739 -2.770 RESID 79 (I): CB 39.529 39.529 42.801 -3.272 RESID 79 (I): H 8.401 8.401 8.663 -0.262 RESID 80 (I): N 124.625 124.625 120.635 3.990 RESID 80 (I): HA 5.065 5.065 4.969 0.096 RESID 80 (I): C 172.553 172.553 173.295 -0.742 RESID 80 (I): CA 57.123 57.123 60.272 -3.149 RESID 80 (I): CB 38.372 38.372 41.985 -3.613 RESID 80 (I): H 8.599 8.599 8.616 -0.017 RESID 81 (T): N 112.126 112.126 122.175 -10.049 RESID 81 (T): HA 5.563 5.563 5.343 0.220 RESID 81 (T): C 171.547 171.547 172.940 -1.393 RESID 81 (T): CA 57.123 57.123 59.529 -2.406 RESID 81 (T): CB 70.249 70.249 70.528 -0.279 RESID 81 (T): H 8.116 8.116 8.702 -0.586 RESID 82 (Q): N 124.313 124.313 123.382 0.931 RESID 82 (Q): HA 4.738 4.738 4.867 -0.129 RESID 82 (Q): C 173.459 173.459 174.087 -0.628 RESID 82 (Q): CA 51.840 51.840 54.259 -2.419 RESID 82 (Q): CB 33.430 33.430 32.501 0.929 RESID 82 (Q): H 8.833 8.833 8.450 0.384 RESID 83 (G): N 112.703 112.703 108.729 3.974 RESID 83 (G): C 170.042 170.042 172.943 -2.901 RESID 83 (G): CA 41.939 41.939 43.648 -1.710 RESID 83 (G): H 8.898 8.898 8.468 0.430 RESID 84 (A): N 119.938 119.938 119.899 0.039 RESID 84 (A): HA 4.619 4.619 4.871 -0.252 RESID 84 (A): C 171.587 171.587 175.241 -3.654 RESID 84 (A): CA 50.248 50.248 50.780 -0.532 RESID 84 (A): CB 18.371 18.371 22.092 -3.721 RESID 84 (A): H 9.176 9.176 8.220 0.956 RESID 85 (R): N 118.063 118.063 118.067 -0.004 RESID 85 (R): HA 5.149 5.149 4.931 0.218 RESID 85 (R): C 171.346 171.346 175.010 -3.664 RESID 85 (R): CA 52.123 52.123 54.540 -2.417 RESID 85 (R): CB 31.497 31.497 32.538 -1.041 RESID 85 (R): H 8.219 8.219 8.394 -0.175 RESID 86 (D): N 123.688 123.688 120.670 3.018 RESID 86 (D): HA 4.930 4.930 4.936 -0.006 RESID 86 (D): C 173.298 173.298 175.884 -2.586 RESID 86 (D): CA 50.248 50.248 52.358 -2.110 RESID 86 (D): CB 39.622 39.622 40.540 -0.918 RESID 86 (D): H 8.325 8.325 8.689 -0.364 RESID 87 (F): N 125.563 125.563 119.593 5.970 RESID 87 (F): HA 3.917 3.917 4.084 -0.167 RESID 87 (F): C 172.922 172.922 175.370 -2.448 RESID 87 (F): CA 57.123 57.123 58.956 -1.833 RESID 87 (F): CB 33.997 33.997 37.633 -3.636 RESID 87 (F): H 8.835 8.835 8.029 0.806 RESID 88 (G): N 104.822 104.822 104.842 -0.020 RESID 88 (G): C 168.629 168.629 173.250 -4.621 RESID 88 (G): CA 42.480 42.480 45.524 -3.044 RESID 88 (G): H 8.333 8.333 8.028 0.305 RESID 89 (H): N 119.318 119.318 124.279 -4.961 RESID 89 (H): HA 4.684 4.684 4.652 0.032 RESID 89 (H): C 171.863 171.863 174.339 -2.476 RESID 89 (H): CA 52.883 52.883 55.480 -2.597 RESID 89 (H): CB 27.840 27.840 30.203 -2.363 RESID 89 (H): H 8.020 8.020 8.130 -0.110 RESID 90 (I): N 119.318 119.318 127.879 -8.561 RESID 90 (I): HA 3.883 3.883 4.004 -0.121 RESID 90 (I): C 172.641 172.641 174.814 -2.173 RESID 90 (I): CA 60.214 60.214 62.033 -1.819 RESID 90 (I): CB 35.531 35.531 38.075 -2.544 RESID 90 (I): H 9.123 9.123 8.484 0.639 RESID 91 (Q): N 126.188 126.188 125.081 1.107 RESID 91 (Q): HA 5.230 5.230 5.045 0.185 RESID 91 (Q): C 170.761 170.761 174.427 -3.666 RESID 91 (Q): CA 51.251 51.251 53.868 -2.617 RESID 91 (Q): CB 29.010 29.010 32.842 -3.832 RESID 91 (Q): H 8.569 8.569 8.270 0.299 RESID 92 (Y): N 114.001 114.001 111.461 2.540 RESID 92 (Y): HA 5.207 5.207 4.863 0.344 RESID 92 (Y): C 170.556 170.556 173.642 -3.086 RESID 92 (Y): CA 53.998 53.998 57.104 -3.106 RESID 92 (Y): CB 35.872 35.872 39.834 -3.962 RESID 92 (Y): H 7.808 7.808 8.399 -0.591 RESID 93 (V): N 121.500 121.500 121.279 0.221 RESID 93 (V): HA 4.291 4.291 4.688 -0.397 RESID 93 (V): C 171.985 171.985 175.476 -3.491 RESID 93 (V): CA 61.498 61.498 61.600 -0.102 RESID 93 (V): CB 29.622 29.622 33.440 -3.817 RESID 93 (V): H 10.249 10.249 8.741 1.508 RESID 94 (A): N 133.375 133.375 127.830 5.545 RESID 94 (A): HA 5.049 5.049 4.858 0.191 RESID 94 (A): C 176.128 176.128 178.037 -1.909 RESID 94 (A): CA 49.623 49.623 52.173 -2.550 RESID 94 (A): CB 17.121 17.121 20.777 -3.656 RESID 94 (A): H 9.007 9.007 9.165 -0.158 RESID 95 (S): N 113.404 113.404 117.984 -4.580 RESID 95 (S): HA 5.243 5.243 4.731 0.512 RESID 95 (S): C 170.956 170.956 173.007 -2.051 RESID 95 (S): CA 55.936 55.936 59.346 -3.410 RESID 95 (S): CB 61.880 61.880 63.232 -1.352 RESID 95 (S): H 8.130 8.130 8.099 0.031 RESID 96 (Y): N 117.750 117.750 126.135 -8.385 RESID 96 (Y): HA 5.427 5.427 4.873 0.554 RESID 96 (Y): C 169.423 169.423 174.265 -4.842 RESID 96 (Y): CA 54.735 54.735 57.676 -2.941 RESID 96 (Y): CB 37.570 37.570 43.075 -5.505 RESID 96 (Y): H 8.421 8.421 9.150 -0.729 RESID 97 (K): N 119.641 119.641 127.465 -7.824 RESID 97 (K): HA 5.311 5.311 4.609 0.702 RESID 97 (K): C 172.713 172.713 174.523 -1.810 RESID 97 (K): CA 52.245 52.245 55.832 -3.587 RESID 97 (K): CB 34.100 34.100 33.137 0.963 RESID 97 (K): H 9.256 9.256 9.045 0.211 RESID 98 (V): N 121.813 121.813 127.103 -5.290 RESID 98 (V): HA 5.063 5.063 4.520 0.543 RESID 98 (V): C 170.680 170.680 173.584 -2.904 RESID 98 (V): CA 58.998 58.998 59.827 -0.828 RESID 98 (V): CB 32.747 32.747 33.763 -1.016 RESID 98 (V): H 9.971 9.971 8.041 1.930 RESID 99 (A): N 126.813 126.813 131.415 -4.602 RESID 99 (A): HA 5.654 5.654 5.401 0.253 RESID 99 (A): C 173.000 173.000 175.731 -2.731 RESID 99 (A): CA 46.497 46.497 50.025 -3.528 RESID 99 (A): CB 21.496 21.496 22.470 -0.974 RESID 99 (A): H 9.149 9.149 9.313 -0.164 RESID 100 (H): N 116.813 116.813 121.419 -4.606 RESID 100 (H): HA 5.894 5.894 4.891 1.003 RESID 100 (H): C 170.442 170.442 174.138 -3.696 RESID 100 (H): CA 51.498 51.498 54.731 -3.233 RESID 100 (H): CB 30.872 30.872 33.695 -2.823 RESID 100 (H): H 9.177 9.177 9.010 0.167 RESID 101 (S): N 112.837 112.837 117.784 -4.947 RESID 101 (S): HA 4.716 4.716 5.490 -0.774 RESID 101 (S): C 171.390 171.390 174.028 -2.638 RESID 101 (S): CA 54.580 54.580 56.004 -1.424 RESID 101 (S): CB 61.560 61.560 66.078 -4.518 RESID 101 (S): H 8.715 8.715 8.837 -0.122 RESID 102 (D): N 126.188 126.188 127.043 -0.855 RESID 102 (D): HA 5.124 5.124 4.790 0.334 RESID 102 (D): C 173.389 173.389 176.541 -3.152 RESID 102 (D): CA 52.941 52.941 55.440 -2.499 RESID 102 (D): CB 39.625 39.625 41.566 -1.942 RESID 102 (D): H 9.113 9.113 8.986 0.127 RESID 103 (D): N 117.555 117.555 117.617 -0.062 RESID 103 (D): HA 4.685 4.685 4.656 0.029 RESID 103 (D): C 174.017 174.017 176.721 -2.704 RESID 103 (D): CA 50.520 50.520 54.294 -3.773 RESID 103 (D): CB 39.240 39.240 41.985 -2.745 RESID 103 (D): H 7.977 7.977 8.427 -0.450 RESID 104 (G): N 112.126 112.126 107.236 4.890 RESID 104 (G): C 169.676 169.676 175.296 -5.620 RESID 104 (G): CA 41.497 41.497 46.147 -4.650 RESID 104 (G): H 8.199 8.199 8.685 -0.486 RESID 105 (V): N 121.188 121.188 116.716 4.472 RESID 105 (V): HA 3.783 3.783 4.161 -0.378 RESID 105 (V): C 172.402 172.402 174.961 -2.559 RESID 105 (V): CA 60.873 60.873 63.767 -2.894 RESID 105 (V): CB 31.497 31.497 32.065 -0.568 RESID 105 (V): H 7.968 7.968 8.037 -0.069 RESID 106 (Q): N 120.875 120.875 120.757 0.118 RESID 106 (Q): HA 4.382 4.382 4.179 0.203 RESID 106 (Q): C 173.365 173.365 174.728 -1.363 RESID 106 (Q): CA 51.797 51.797 55.044 -3.247 RESID 106 (Q): CB 26.496 26.496 28.082 -1.586 RESID 106 (Q): H 8.891 8.891 8.034 0.857 RESID 107 (W): N 128.688 128.688 126.517 2.171 RESID 107 (W): HA 4.392 4.392 5.053 -0.661 RESID 107 (W): C 172.642 172.642 176.622 -3.980 RESID 107 (W): CA 54.623 54.623 53.876 0.747 RESID 107 (W): CB 28.997 28.997 28.847 0.150 RESID 107 (W): H 8.938 8.938 8.208 0.730 RESID 108 (T): N 121.500 121.500 122.489 -0.989 RESID 108 (T): HA 4.200 4.200 4.449 -0.249 RESID 108 (T): C 170.541 170.541 174.488 -3.947 RESID 108 (T): CA 58.998 58.998 62.929 -3.931 RESID 108 (T): CB 67.748 67.748 68.574 -0.826 RESID 108 (T): H 8.967 8.967 9.114 -0.147 RESID 109 (V): N 128.063 128.063 125.014 3.049 RESID 109 (V): HA 4.163 4.163 4.302 -0.139 RESID 109 (V): C 173.011 173.011 175.554 -2.543 RESID 109 (V): CA 59.623 59.623 60.762 -1.139 RESID 109 (V): CB 28.997 28.997 32.091 -3.094 RESID 109 (V): H 8.720 8.720 8.376 0.344 RESID 110 (Y): N 129.625 129.625 127.975 1.650 RESID 110 (Y): HA 4.134 4.134 4.177 -0.043 RESID 110 (Y): C 172.043 172.043 175.641 -3.598 RESID 110 (Y): CA 57.742 57.742 58.433 -0.691 RESID 110 (Y): CB 36.040 36.040 36.258 -0.218 RESID 110 (Y): H 9.250 9.250 8.715 0.535 RESID 111 (E): N 128.688 128.688 122.528 6.160 RESID 111 (E): HA 4.582 4.582 4.430 0.152 RESID 111 (E): C 171.799 171.799 175.854 -4.055 RESID 111 (E): CA 51.498 51.498 55.796 -4.298 RESID 111 (E): CB 30.872 30.872 30.869 0.003 RESID 111 (E): H 7.531 7.531 7.863 -0.332 RESID 112 (E): N 116.640 116.640 119.540 -2.900 RESID 112 (E): HA 4.231 4.231 4.407 -0.176 RESID 112 (E): C 173.234 173.234 176.163 -2.929 RESID 112 (E): CA 53.373 53.373 57.662 -4.289 RESID 112 (E): CB 31.497 31.497 30.501 0.996 RESID 112 (E): H 8.032 8.032 8.687 -0.655 RESID 113 (Q): N 120.026 120.026 116.576 3.450 RESID 113 (Q): HA 3.805 3.805 4.469 -0.664 RESID 113 (Q): C 173.764 173.764 174.897 -1.133 RESID 113 (Q): CA 53.756 53.756 55.578 -1.823 RESID 113 (Q): CB 23.750 23.750 29.194 -5.444 RESID 113 (Q): H 9.371 9.371 7.864 1.507 RESID 114 (G): N 104.938 104.938 110.579 -5.641 RESID 114 (G): C 171.267 171.267 174.674 -3.407 RESID 114 (G): CA 42.747 42.747 45.948 -3.201 RESID 114 (G): H 8.749 8.749 9.060 -0.311 RESID 115 (S): N 113.391 113.391 115.476 -2.085 RESID 115 (S): HA 4.689 4.689 4.524 0.165 RESID 115 (S): C 170.661 170.661 175.161 -4.500 RESID 115 (S): CA 53.998 53.998 57.362 -3.364 RESID 115 (S): CB 62.940 62.940 63.750 -0.810 RESID 115 (S): H 7.480 7.480 7.996 -0.516 RESID 116 (S): N 118.362 118.362 116.088 2.274 RESID 116 (S): HA 4.127 4.127 4.285 -0.158 RESID 116 (S): C 171.149 171.149 172.951 -1.802 RESID 116 (S): CA 56.520 56.520 59.013 -2.493 RESID 116 (S): CB 60.320 60.320 62.417 -2.097 RESID 116 (S): H 8.617 8.617 8.290 0.327 RESID 117 (K): N 127.630 127.630 119.091 8.539 RESID 117 (K): HA 4.115 4.115 4.507 -0.392 RESID 117 (K): C 171.604 171.604 176.249 -4.645 RESID 117 (K): CA 52.780 52.780 55.579 -2.799 RESID 117 (K): CB 31.100 31.100 34.255 -3.155 RESID 117 (K): H 8.393 8.393 7.759 0.634 RESID 118 (V): N 128.063 128.063 115.497 12.566 RESID 118 (V): HA 4.031 4.031 4.300 -0.269 RESID 118 (V): C 173.267 173.267 175.297 -2.030 RESID 118 (V): CA 58.998 58.998 61.996 -2.998 RESID 118 (V): CB 27.747 27.747 33.050 -5.303 RESID 118 (V): H 8.486 8.486 8.199 0.287 RESID 119 (F): N 128.375 128.375 122.349 6.026 RESID 119 (F): HA 3.955 3.955 4.854 -0.899 RESID 119 (F): C 173.331 173.331 175.250 -1.919 RESID 119 (F): CA 55.873 55.873 56.925 -1.052 RESID 119 (F): CB 36.497 36.497 40.603 -4.106 RESID 119 (F): H 9.197 9.197 8.554 0.643 RESID 120 (Q): N 119.938 119.938 125.260 -5.322 RESID 120 (Q): HA 3.980 3.980 4.863 -0.883 RESID 120 (Q): C 172.287 172.287 174.964 -2.677 RESID 120 (Q): CA 53.373 53.373 54.626 -1.253 RESID 120 (Q): CB 25.871 25.871 30.042 -4.171 RESID 120 (Q): H 8.798 8.798 8.565 0.233 RESID 121 (G): N 112.751 112.751 110.319 2.432 RESID 121 (G): C 169.807 169.807 173.540 -3.733 RESID 121 (G): CA 40.872 40.872 43.775 -2.903 RESID 121 (G): H 7.969 7.969 8.217 -0.248 RESID 122 (N): N 119.938 119.938 117.476 2.462 RESID 122 (N): HA 4.297 4.297 4.925 -0.628 RESID 122 (N): C 169.146 169.146 174.672 -5.526 RESID 122 (N): CA 53.373 53.373 52.503 0.870 RESID 122 (N): CB 40.872 40.872 41.452 -0.579 RESID 122 (N): H 8.279 8.279 8.372 -0.093 RESID 123 (L): N 114.313 114.313 119.248 -4.935 RESID 123 (L): HA 3.848 3.848 4.229 -0.381 RESID 123 (L): C 172.092 172.092 174.567 -2.475 RESID 123 (L): CA 51.498 51.498 54.397 -2.898 RESID 123 (L): CB 41.497 41.497 42.094 -0.597 RESID 123 (L): H 8.416 8.416 8.298 0.118 RESID 124 (D): N 115.563 115.563 118.312 -2.749 RESID 124 (D): HA 3.976 3.976 4.152 -0.176 RESID 124 (D): C 171.626 171.626 175.227 -3.601 RESID 124 (D): CA 50.040 50.040 52.725 -2.686 RESID 124 (D): CB 37.480 37.480 45.107 -7.627 RESID 124 (D): H 6.768 6.768 7.408 -0.640 RESID 125 (N): N 106.813 106.813 120.362 -13.549 RESID 125 (N): HA 4.503 4.503 4.505 -0.002 RESID 125 (N): C 170.395 170.395 176.197 -5.802 RESID 125 (N): CA 52.123 52.123 55.131 -3.008 RESID 125 (N): CB 35.247 35.247 38.672 -3.425 RESID 125 (N): H 8.638 8.638 8.682 -0.044 RESID 126 (N): N 113.376 113.376 116.554 -3.178 RESID 126 (N): HA 5.091 5.091 4.624 0.467 RESID 126 (N): C 174.859 174.859 174.777 0.082 RESID 126 (N): CA 50.248 50.248 54.762 -4.514 RESID 126 (N): CB 39.622 39.622 38.668 0.954 RESID 126 (N): H 7.781 7.781 8.384 -0.603 RESID 127 (S): N 121.403 121.403 115.366 6.037 RESID 127 (S): HA 3.972 3.972 4.621 -0.649 RESID 127 (S): C 171.620 171.620 174.174 -2.554 RESID 127 (S): CA 57.630 57.630 57.813 -0.183 RESID 127 (S): CB 58.515 58.515 62.300 -3.785 RESID 127 (S): H 9.296 9.296 7.886 1.410 RESID 128 (H): N 123.065 123.065 124.037 -0.972 RESID 128 (H): HA 4.528 4.528 4.775 -0.247 RESID 128 (H): C 173.986 173.986 174.855 -0.869 RESID 128 (H): CA 52.123 52.123 54.644 -2.521 RESID 128 (H): CB 29.622 29.622 30.680 -1.058 RESID 128 (H): H 9.011 9.011 8.085 0.926 RESID 129 (K): N 122.465 122.465 118.933 3.532 RESID 129 (K): HA 4.717 4.717 4.317 0.400 RESID 129 (K): C 171.766 171.766 174.625 -2.859 RESID 129 (K): CA 52.172 52.172 55.926 -3.754 RESID 129 (K): CB 31.037 31.037 34.834 -3.797 RESID 129 (K): H 8.282 8.282 8.559 -0.277 RESID 130 (K): N 134.203 134.203 126.543 7.660 RESID 130 (K): HA 5.071 5.071 4.763 0.308 RESID 130 (K): C 172.047 172.047 175.496 -3.449 RESID 130 (K): CA 51.820 51.820 55.004 -3.184 RESID 130 (K): CB 31.150 31.150 33.947 -2.797 RESID 130 (K): H 9.318 9.318 8.076 1.242 RESID 131 (N): N 124.625 124.625 122.852 1.773 RESID 131 (N): HA 5.062 5.062 4.955 0.107 RESID 131 (N): C 169.738 169.738 174.792 -5.054 RESID 131 (N): CA 49.623 49.623 52.477 -2.853 RESID 131 (N): CB 40.247 40.247 40.819 -0.572 RESID 131 (N): H 9.109 9.109 8.849 0.260 RESID 132 (I): N 120.250 120.250 122.852 -2.602 RESID 132 (I): HA 4.181 4.181 3.780 0.401 RESID 132 (I): C 173.527 173.527 176.790 -3.263 RESID 132 (I): CA 55.873 55.873 61.967 -6.094 RESID 132 (I): CB 36.497 36.497 38.745 -2.248 RESID 132 (I): H 8.528 8.528 8.521 0.007 RESID 133 (F): N 126.500 126.500 120.276 6.224 RESID 133 (F): HA 4.747 4.747 4.229 0.518 RESID 133 (F): C 173.046 173.046 175.693 -2.647 RESID 133 (F): CA 52.748 52.748 60.196 -7.448 RESID 133 (F): CB 34.622 34.622 38.456 -3.834 RESID 133 (F): H 7.928 7.928 8.090 -0.162 RESID 134 (E): N 125.250 125.250 118.155 7.095 RESID 134 (E): HA 4.067 4.067 4.040 0.027 RESID 134 (E): C 174.143 174.143 174.928 -0.785 RESID 134 (E): CA 56.498 56.498 57.131 -0.633 RESID 134 (E): CB 27.121 27.121 28.099 -0.978 RESID 134 (E): H 8.537 8.537 8.137 0.400 RESID 135 (K): N 116.343 116.343 116.117 0.226 RESID 135 (K): HA 4.872 4.872 4.221 0.651 RESID 135 (K): CA 50.045 50.045 56.110 -6.065 RESID 135 (K): CB 30.255 30.255 30.911 -0.656 RESID 135 (K): H 7.819 7.819 8.530 -0.711 RESID 136 (P): HA 4.279 4.279 5.077 -0.798 RESID 136 (P): C 172.119 172.119 176.202 -4.083 RESID 136 (P): CA 61.117 61.117 62.818 -1.701 RESID 136 (P): CB 30.550 30.550 32.641 -2.091 RESID 137 (F): N 115.563 115.563 116.006 -0.443 RESID 137 (F): HA 5.053 5.053 4.598 0.455 RESID 137 (F): C 170.026 170.026 174.089 -4.063 RESID 137 (F): CA 50.248 50.248 58.042 -7.795 RESID 137 (F): CB 38.372 38.372 42.852 -4.479 RESID 137 (F): H 6.978 6.978 8.184 -1.206 RESID 138 (M): N 118.375 118.375 121.193 -2.818 RESID 138 (M): HA 5.435 5.435 4.981 0.454 RESID 138 (M): C 173.738 173.738 175.617 -1.879 RESID 138 (M): CA 49.623 49.623 56.356 -6.733 RESID 138 (M): CB 29.160 29.160 33.850 -4.690 RESID 138 (M): H 8.373 8.373 8.831 -0.458 RESID 139 (A): N 124.000 124.000 123.740 0.260 RESID 139 (A): HA 4.902 4.902 4.954 -0.052 RESID 139 (A): C 172.524 172.524 175.149 -2.625 RESID 139 (A): CA 49.623 49.623 51.943 -2.320 RESID 139 (A): CB 21.496 21.496 22.327 -0.831 RESID 139 (A): H 9.138 9.138 8.778 0.360 RESID 140 (R): N 118.375 118.375 121.051 -2.676 RESID 140 (R): HA 4.793 4.793 4.772 0.021 RESID 140 (R): C 169.878 169.878 175.234 -5.356 RESID 140 (R): CA 53.935 53.935 56.019 -2.084 RESID 140 (R): CB 29.432 29.432 33.881 -4.449 RESID 140 (R): H 7.584 7.584 8.862 -1.278 RESID 141 (Y): N 114.631 114.631 120.346 -5.715 RESID 141 (Y): HA 5.770 5.770 5.587 0.183 RESID 141 (Y): C 173.531 173.531 173.006 0.525 RESID 141 (Y): CA 52.569 52.569 57.121 -4.552 RESID 141 (Y): CB 40.260 40.260 42.071 -1.811 RESID 141 (Y): H 8.703 8.703 8.206 0.497 RESID 142 (V): N 120.250 120.250 120.419 -0.169 RESID 142 (V): HA 5.143 5.143 4.482 0.661 RESID 142 (V): C 171.686 171.686 172.738 -1.052 RESID 142 (V): CA 58.373 58.373 58.878 -0.505 RESID 142 (V): CB 33.997 33.997 35.358 -1.361 RESID 142 (V): H 9.028 9.028 8.677 0.351 RESID 143 (R): N 125.250 125.250 122.228 3.022 RESID 143 (R): HA 5.674 5.674 4.455 1.219 RESID 143 (R): C 172.376 172.376 174.141 -1.765 RESID 143 (R): CA 51.498 51.498 54.397 -2.899 RESID 143 (R): CB 33.060 33.060 34.037 -0.977 RESID 143 (R): H 9.607 9.607 8.723 0.884 RESID 144 (V): N 121.188 121.188 123.051 -1.863 RESID 144 (V): HA 4.321 4.321 5.297 -0.976 RESID 144 (V): C 171.779 171.779 174.119 -2.340 RESID 144 (V): CA 59.623 59.623 60.278 -0.655 RESID 144 (V): CB 30.247 30.247 35.238 -4.991 RESID 144 (V): H 8.708 8.708 8.672 0.036 RESID 145 (L): N 127.200 127.200 126.271 0.929 RESID 145 (L): HA 4.226 4.226 5.177 -0.951 RESID 145 (L): CA 48.621 48.621 51.810 -3.189 RESID 145 (L): CB 38.177 38.177 46.546 -8.369 RESID 145 (L): H 8.806 8.806 9.001 -0.195 RESID 146 (P): HA 4.465 4.465 3.341 1.124 RESID 146 (P): C 172.968 172.968 175.351 -2.383 RESID 146 (P): CA 61.286 61.286 62.447 -1.161 RESID 146 (P): CB 30.337 30.337 32.308 -1.971 RESID 147 (V): N 124.000 124.000 119.484 4.516 RESID 147 (V): HA 4.267 4.267 4.439 -0.172 RESID 147 (V): C 172.048 172.048 175.882 -3.834 RESID 147 (V): CA 60.873 60.873 62.594 -1.721 RESID 147 (V): CB 30.872 30.872 34.164 -3.292 RESID 147 (V): H 9.072 9.072 8.428 0.644 RESID 148 (S): N 111.753 111.753 117.466 -5.713 RESID 148 (S): HA 3.739 3.739 4.814 -1.075 RESID 148 (S): C 171.417 171.417 172.671 -1.254 RESID 148 (S): CA 54.550 54.550 58.201 -3.651 RESID 148 (S): CB 63.030 63.030 64.271 -1.241 RESID 148 (S): H 7.938 7.938 8.187 -0.249 RESID 149 (W): N 118.688 118.688 124.580 -5.892 RESID 149 (W): HA 5.193 5.193 5.045 0.148 RESID 149 (W): C 169.612 169.612 174.019 -4.407 RESID 149 (W): CA 53.373 53.373 55.638 -2.265 RESID 149 (W): CB 27.747 27.747 31.127 -3.380 RESID 149 (W): H 7.892 7.892 8.144 -0.252 RESID 150 (H): N 120.563 120.563 120.669 -0.106 RESID 150 (H): HA 4.419 4.419 4.571 -0.152 RESID 150 (H): C 172.754 172.754 174.944 -2.190 RESID 150 (H): CA 52.380 52.380 56.271 -3.891 RESID 150 (H): CB 27.232 27.232 32.356 -5.124 RESID 150 (H): H 8.910 8.910 8.503 0.407 RESID 151 (N): N 120.234 120.234 121.833 -1.599 RESID 151 (N): HA 3.817 3.817 4.318 -0.501 RESID 151 (N): C 172.802 172.802 174.709 -1.907 RESID 151 (N): CA 55.790 55.790 56.050 -0.260 RESID 151 (N): CB 33.860 33.860 37.957 -4.097 RESID 151 (N): H 8.834 8.834 8.872 -0.038 RESID 152 (R): N 120.345 120.345 119.520 0.825 RESID 152 (R): HA 4.284 4.284 4.706 -0.422 RESID 152 (R): C 170.460 170.460 174.544 -4.084 RESID 152 (R): CA 52.088 52.088 55.332 -3.244 RESID 152 (R): CB 32.910 32.910 33.014 -0.104 RESID 152 (R): H 8.857 8.857 8.121 0.736 RESID 153 (I): N 117.125 117.125 125.481 -8.356 RESID 153 (I): HA 3.092 3.092 4.022 -0.930 RESID 153 (I): C 169.144 169.144 174.811 -5.667 RESID 153 (I): CA 58.998 58.998 61.840 -2.842 RESID 153 (I): CB 34.622 34.622 36.124 -1.502 RESID 153 (I): H 6.456 6.456 8.734 -2.278 RESID 154 (T): N 126.813 126.813 123.778 3.035 RESID 154 (T): HA 5.250 5.250 4.873 0.377 RESID 154 (T): C 170.209 170.209 173.296 -3.087 RESID 154 (T): CA 57.748 57.748 61.492 -3.744 RESID 154 (T): CB 69.624 69.624 69.279 0.345 RESID 154 (T): H 5.970 5.970 8.324 -2.354 RESID 155 (L): N 123.766 123.766 121.844 1.922 RESID 155 (L): HA 3.699 3.699 5.425 -1.726 RESID 155 (L): C 172.607 172.607 174.436 -1.829 RESID 155 (L): CA 51.640 51.640 53.784 -2.144 RESID 155 (L): CB 47.818 47.818 45.274 2.544 RESID 155 (L): H 9.256 9.256 9.115 0.141 RESID 156 (R): N 120.868 120.868 118.095 2.773 RESID 156 (R): HA 3.825 3.825 4.569 -0.744 RESID 156 (R): C 172.255 172.255 173.633 -1.378 RESID 156 (R): CA 54.072 54.072 55.942 -1.870 RESID 156 (R): CB 33.362 33.362 34.723 -1.361 RESID 156 (R): H 8.576 8.576 8.656 -0.080 RESID 157 (L): N 120.471 120.471 126.935 -6.464 RESID 157 (L): HA 5.327 5.327 5.105 0.222 RESID 157 (L): C 172.753 172.753 176.129 -3.376 RESID 157 (L): CA 52.052 52.052 53.373 -1.321 RESID 157 (L): CB 45.176 45.176 42.755 2.421 RESID 157 (L): H 7.711 7.711 8.416 -0.705 RESID 158 (E): N 120.250 120.250 127.758 -7.508 RESID 158 (E): HA 4.408 4.408 4.248 0.160 RESID 158 (E): C 171.389 171.389 174.146 -2.757 RESID 158 (E): CA 52.440 52.440 56.108 -3.668 RESID 158 (E): CB 33.990 33.990 31.320 2.670 RESID 158 (E): H 8.877 8.877 8.458 0.419 RESID 159 (L): N 126.250 126.250 123.991 2.259 RESID 159 (L): HA 5.047 5.047 4.620 0.427 RESID 159 (L): C 171.438 171.438 176.160 -4.722 RESID 159 (L): CA 50.437 50.437 53.848 -3.411 RESID 159 (L): CB 44.175 44.175 42.280 1.895 RESID 159 (L): H 9.110 9.110 8.499 0.611 RESID 160 (L): N 119.938 119.938 119.857 0.081 RESID 160 (L): HA 5.106 5.106 5.486 -0.380 RESID 160 (L): C 173.932 173.932 176.792 -2.860 RESID 160 (L): CA 48.998 48.998 52.970 -3.972 RESID 160 (L): CB 41.497 41.497 45.087 -3.590 RESID 160 (L): H 8.016 8.016 9.006 -0.990 RESID 161 (G): N 108.063 108.063 107.725 0.338 RESID 161 (G): C 169.525 169.525 173.611 -4.086 RESID 161 (G): CA 44.622 44.622 44.387 0.235 RESID 161 (G): H 8.995 8.995 8.622 0.373 RESID 162 (C): N 116.188 116.188 120.995 -4.807 RESID 162 (C): HA 5.056 5.056 4.773 0.283 RESID 162 (C): C 171.731 171.731 175.555 -3.824 RESID 162 (C): CA 52.123 52.123 59.004 -6.881 RESID 162 (C): CB 39.080 39.080 27.517 11.563 RESID 162 (C): H 8.206 8.206 8.467 -0.261 RESID 163 (L): N 124.938 124.938 118.859 6.079 RESID 163 (L): HA 4.230 4.230 3.944 0.286 RESID 163 (L): C 173.587 173.587 175.729 -2.142 RESID 163 (L): CA 52.123 52.123 55.710 -3.587 RESID 163 (L): CB 40.247 40.247 40.402 -0.155 RESID 163 (L): H 8.511 8.511 8.394 0.117 N HA C CA CB H RESID 4 (G): 1.797 ----- -1.242 -2.725 ----- 0.170 RESID 5 (H): 0.417 -0.160 -2.632 -2.803 -2.754 -0.284 RESID 6 (G): -1.784 ----- -1.679 -1.816 ----- 0.258 RESID 7 (C): -1.524 0.008 -3.704 -4.432 12.850 0.179 RESID 8 (S): 3.012 0.031 -3.321 -5.079 -1.657 0.185 RESID 9 (E): 1.761 -0.487 ----- -2.546 -3.083 0.124 RESID 10 (P): ----- 0.058 -0.764 -2.620 -2.679 ----- RESID 11 (L): 7.504 -0.571 -3.068 -1.956 -3.173 0.336 RESID 12 (G): -4.539 ----- -0.701 -1.733 ----- -0.989 RESID 13 (L): 5.895 -0.325 2.216 -0.432 -5.290 2.027 RESID 14 (K): 3.690 -0.498 -0.805 0.086 -3.701 1.483 RESID 15 (N): -4.479 -0.300 -2.149 -4.761 -5.320 0.086 RESID 16 (N): -7.087 -0.692 -2.839 -3.745 -5.660 -0.644 RESID 17 (T): -1.415 -0.337 1.918 -0.019 -2.207 -0.065 RESID 18 (I): -0.173 0.097 ----- -5.827 -2.952 -0.218 RESID 19 (P): ----- 0.104 -1.856 -2.454 -1.997 ----- RESID 20 (D): 1.187 -0.127 -0.407 1.108 -1.170 0.338 RESID 21 (S): -3.004 -0.722 -1.801 -0.599 -4.744 0.488 RESID 22 (Q): 1.956 0.025 -3.060 -3.268 -3.601 -0.146 RESID 23 (M): 2.719 0.395 -3.960 -2.873 -4.258 0.297 RESID 24 (S): 3.109 -0.163 1.244 -3.146 -0.900 0.694 RESID 25 (A): -8.801 -0.635 -3.915 -0.996 0.341 0.116 RESID 26 (S): -0.348 1.253 -1.902 -3.795 -0.476 -1.515 RESID 27 (S): 1.069 -0.181 -3.258 -2.244 -4.005 -0.629 RESID 28 (S): -6.507 0.334 -4.733 -0.793 -1.724 0.426 RESID 29 (Y): 6.425 0.041 -4.698 -3.099 -0.483 0.022 RESID 30 (K): 0.855 0.282 ----- -4.898 -2.068 -0.705 RESID 36 (A): ----- -0.449 -0.451 -0.705 -4.194 ----- RESID 37 (F): -4.158 0.097 -4.903 -6.568 -3.285 -0.963 RESID 38 (G): -5.118 ----- -2.841 -2.953 ----- -1.333 RESID 39 (W): 0.924 -0.199 ----- -4.118 -1.771 0.178 RESID 41 (P): ----- -0.720 -0.949 -0.761 -4.071 ----- RESID 42 (H): -9.390 1.107 -1.186 -2.216 -2.448 -1.542 RESID 43 (L): -1.050 -0.427 -1.057 -4.077 -4.697 -0.754 RESID 44 (G): 2.445 ----- -2.104 1.043 ----- -0.282 RESID 45 (R): 5.848 0.652 -3.115 -4.335 0.721 0.968 RESID 46 (L): 4.215 -0.773 -4.929 -1.858 -0.832 -0.856 RESID 47 (D): -1.322 -0.107 -1.467 -1.351 -4.272 1.636 RESID 48 (N): 1.471 -0.083 -2.411 -1.095 -4.451 -0.007 RESID 49 (Q): 1.489 0.492 -4.049 -5.530 0.546 -0.378 RESID 50 (G): -1.728 ----- -4.238 -4.009 ----- -0.131 RESID 51 (K): 1.531 -0.669 -2.061 0.259 -2.543 -0.106 RESID 52 (I): -3.003 -1.320 -2.185 -1.502 -3.771 -0.898 RESID 53 (N): 8.543 -0.161 -5.851 -4.463 -2.263 -1.438 RESID 54 (A): -3.309 0.141 -4.095 -3.694 -0.894 -0.676 RESID 55 (W): -8.872 -0.127 -0.696 -4.138 -4.485 -0.839 RESID 56 (T): 2.244 -0.277 -3.096 -3.162 -1.387 -0.464 RESID 57 (A): 3.994 -0.850 -2.212 -0.876 -3.353 -1.234 RESID 58 (Q): -3.327 0.633 -3.241 -1.380 -2.934 -0.091 RESID 59 (S): -0.697 -0.216 -0.850 -3.998 -2.946 -0.874 RESID 60 (N): 2.911 -0.485 -3.979 -5.712 -5.150 -0.139 RESID 61 (S): 1.612 -0.134 -4.501 -4.461 -1.586 -1.833 RESID 62 (A): 0.921 0.883 -1.567 -3.537 -2.015 1.121 RESID 63 (K): 0.228 0.404 -2.782 -2.908 -2.594 0.181 RESID 64 (E): 0.777 0.844 ----- -4.642 -2.595 -0.317 RESID 65 (W): -3.276 0.053 -3.777 -2.245 -2.464 0.838 RESID 66 (L): -4.317 -0.402 -2.878 -2.448 -2.816 -1.219 RESID 67 (Q): 1.065 0.617 -2.743 -1.911 -1.273 0.936 RESID 68 (V): 2.013 -0.248 -2.818 -2.197 -0.478 0.601 RESID 69 (D): -0.524 -0.662 -1.741 -3.368 -4.557 -0.028 RESID 70 (L): 2.382 -0.579 -2.372 -1.028 -3.167 0.347 RESID 71 (G): 3.598 ----- -5.991 -3.827 ----- 1.079 RESID 72 (T): -2.216 -0.155 -5.863 -5.367 -3.045 -0.660 RESID 73 (Q): 0.836 -0.242 -1.492 -2.789 -1.368 -0.414 RESID 74 (R): 3.260 -0.065 -4.504 -3.858 -1.486 0.313 RESID 75 (Q): -2.646 -0.032 -4.390 -2.605 -2.778 -0.146 RESID 76 (V): 7.039 -0.491 -2.745 -0.595 -3.865 -0.115 RESID 77 (T): -5.639 -0.365 -0.815 -2.817 -1.654 0.226 RESID 78 (G): 2.277 ----- -3.148 -2.497 ----- 0.018 RESID 79 (I): 2.680 -0.503 -5.066 -2.770 -3.272 -0.262 RESID 80 (I): 3.990 0.096 -0.742 -3.149 -3.613 -0.017 RESID 81 (T): -10.049 0.220 -1.393 -2.406 -0.279 -0.586 RESID 82 (Q): 0.931 -0.129 -0.628 -2.419 0.929 0.384 RESID 83 (G): 3.974 ----- -2.901 -1.710 ----- 0.430 RESID 84 (A): 0.039 -0.252 -3.654 -0.532 -3.721 0.956 RESID 85 (R): -0.004 0.218 -3.664 -2.417 -1.041 -0.175 RESID 86 (D): 3.018 -0.006 -2.586 -2.110 -0.918 -0.364 RESID 87 (F): 5.970 -0.167 -2.448 -1.833 -3.636 0.806 RESID 88 (G): -0.020 ----- -4.621 -3.044 ----- 0.305 RESID 89 (H): -4.961 0.032 -2.476 -2.597 -2.363 -0.110 RESID 90 (I): -8.561 -0.121 -2.173 -1.819 -2.544 0.639 RESID 91 (Q): 1.107 0.185 -3.666 -2.617 -3.832 0.299 RESID 92 (Y): 2.540 0.344 -3.086 -3.106 -3.962 -0.591 RESID 93 (V): 0.221 -0.397 -3.491 -0.102 -3.817 1.508 RESID 94 (A): 5.545 0.191 -1.909 -2.550 -3.656 -0.158 RESID 95 (S): -4.580 0.512 -2.051 -3.410 -1.352 0.031 RESID 96 (Y): -8.385 0.554 -4.842 -2.941 -5.505 -0.729 RESID 97 (K): -7.824 0.702 -1.810 -3.587 0.963 0.211 RESID 98 (V): -5.290 0.543 -2.904 -0.828 -1.016 1.930 RESID 99 (A): -4.602 0.253 -2.731 -3.528 -0.974 -0.164 RESID 100 (H): -4.606 1.003 -3.696 -3.233 -2.823 0.167 RESID 101 (S): -4.947 -0.774 -2.638 -1.424 -4.518 -0.122 RESID 102 (D): -0.855 0.334 -3.152 -2.499 -1.942 0.127 RESID 103 (D): -0.062 0.029 -2.704 -3.773 -2.745 -0.450 RESID 104 (G): 4.890 ----- -5.620 -4.650 ----- -0.486 RESID 105 (V): 4.472 -0.378 -2.559 -2.894 -0.568 -0.069 RESID 106 (Q): 0.118 0.203 -1.363 -3.247 -1.586 0.857 RESID 107 (W): 2.171 -0.661 -3.980 0.747 0.150 0.730 RESID 108 (T): -0.989 -0.249 -3.947 -3.931 -0.826 -0.147 RESID 109 (V): 3.049 -0.139 -2.543 -1.139 -3.094 0.344 RESID 110 (Y): 1.650 -0.043 -3.598 -0.691 -0.218 0.535 RESID 111 (E): 6.160 0.152 -4.055 -4.298 0.003 -0.332 RESID 112 (E): -2.900 -0.176 -2.929 -4.289 0.996 -0.655 RESID 113 (Q): 3.450 -0.664 -1.133 -1.823 -5.444 1.507 RESID 114 (G): -5.641 ----- -3.407 -3.201 ----- -0.311 RESID 115 (S): -2.085 0.165 -4.500 -3.364 -0.810 -0.516 RESID 116 (S): 2.274 -0.158 -1.802 -2.493 -2.097 0.327 RESID 117 (K): 8.539 -0.392 -4.645 -2.799 -3.155 0.634 RESID 118 (V): 12.566 -0.269 -2.030 -2.998 -5.303 0.287 RESID 119 (F): 6.026 -0.899 -1.919 -1.052 -4.106 0.643 RESID 120 (Q): -5.322 -0.883 -2.677 -1.253 -4.171 0.233 RESID 121 (G): 2.432 ----- -3.733 -2.903 ----- -0.248 RESID 122 (N): 2.462 -0.628 -5.526 0.870 -0.579 -0.093 RESID 123 (L): -4.935 -0.381 -2.475 -2.898 -0.597 0.118 RESID 124 (D): -2.749 -0.176 -3.601 -2.686 -7.627 -0.640 RESID 125 (N): -13.549 -0.002 -5.802 -3.008 -3.425 -0.044 RESID 126 (N): -3.178 0.467 0.082 -4.514 0.954 -0.603 RESID 127 (S): 6.037 -0.649 -2.554 -0.183 -3.785 1.410 RESID 128 (H): -0.972 -0.247 -0.869 -2.521 -1.058 0.926 RESID 129 (K): 3.532 0.400 -2.859 -3.754 -3.797 -0.277 RESID 130 (K): 7.660 0.308 -3.449 -3.184 -2.797 1.242 RESID 131 (N): 1.773 0.107 -5.054 -2.853 -0.572 0.260 RESID 132 (I): -2.602 0.401 -3.263 -6.094 -2.248 0.007 RESID 133 (F): 6.224 0.518 -2.647 -7.448 -3.834 -0.162 RESID 134 (E): 7.095 0.027 -0.785 -0.633 -0.978 0.400 RESID 135 (K): 0.226 0.651 ----- -6.065 -0.656 -0.711 RESID 136 (P): ----- -0.798 -4.083 -1.701 -2.091 ----- RESID 137 (F): -0.443 0.455 -4.063 -7.795 -4.479 -1.206 RESID 138 (M): -2.818 0.454 -1.879 -6.733 -4.690 -0.458 RESID 139 (A): 0.260 -0.052 -2.625 -2.320 -0.831 0.360 RESID 140 (R): -2.676 0.021 -5.356 -2.084 -4.449 -1.278 RESID 141 (Y): -5.715 0.183 0.525 -4.552 -1.811 0.497 RESID 142 (V): -0.169 0.661 -1.052 -0.505 -1.361 0.351 RESID 143 (R): 3.022 1.219 -1.765 -2.899 -0.977 0.884 RESID 144 (V): -1.863 -0.976 -2.340 -0.655 -4.991 0.036 RESID 145 (L): 0.929 -0.951 ----- -3.189 -8.369 -0.195 RESID 146 (P): ----- 1.124 -2.383 -1.161 -1.971 ----- RESID 147 (V): 4.516 -0.172 -3.834 -1.721 -3.292 0.644 RESID 148 (S): -5.713 -1.075 -1.254 -3.651 -1.241 -0.249 RESID 149 (W): -5.892 0.148 -4.407 -2.265 -3.380 -0.252 RESID 150 (H): -0.106 -0.152 -2.190 -3.891 -5.124 0.407 RESID 151 (N): -1.599 -0.501 -1.907 -0.260 -4.097 -0.038 RESID 152 (R): 0.825 -0.422 -4.084 -3.244 -0.104 0.736 RESID 153 (I): -8.356 -0.930 -5.667 -2.842 -1.502 -2.278 RESID 154 (T): 3.035 0.377 -3.087 -3.744 0.345 -2.354 RESID 155 (L): 1.922 -1.726 -1.829 -2.144 2.544 0.141 RESID 156 (R): 2.773 -0.744 -1.378 -1.870 -1.361 -0.080 RESID 157 (L): -6.464 0.222 -3.376 -1.321 2.421 -0.705 RESID 158 (E): -7.508 0.160 -2.757 -3.668 2.670 0.419 RESID 159 (L): 2.259 0.427 -4.722 -3.411 1.895 0.611 RESID 160 (L): 0.081 -0.380 -2.860 -3.972 -3.590 -0.990 RESID 161 (G): 0.338 ----- -4.086 0.235 ----- 0.373 RESID 162 (C): -4.807 0.283 -3.824 -6.881 11.563 -0.261 RESID 163 (L): 6.079 0.286 -2.142 -3.587 -0.155 0.117 DATA CS_STAT_INFO N RMS: 4.407 ppm Count: 148 Average Difference: 0.082 +/- 4.421 ppm DATA CS_STAT_INFO HA RMS: 0.551 ppm Count: 169 Average Difference: 0.103 +/- 0.543 ppm DATA CS_STAT_INFO C RMS: 3.155 ppm Count: 148 Average Difference: 2.762 +/- 1.529 ppm DATA CS_STAT_INFO CA RMS: 3.200 ppm Count: 155 Average Difference: 2.731 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 3.378 ppm Count: 141 Average Difference: 2.175 +/- 2.594 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 148 Average Difference: 0.019 +/- 0.742 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.852 -0.512 RESID 3 (S): C 172.158 172.158 173.521 -1.363 RESID 3 (S): CA 55.596 55.596 58.884 -3.288 RESID 3 (S): CB 61.140 61.140 65.685 -4.545 RESID 4 (G): N 110.700 110.700 110.859 -0.159 RESID 4 (G): C 171.344 171.344 173.962 -2.618 RESID 4 (G): CA 42.540 42.540 44.745 -2.205 RESID 4 (G): H 8.419 8.419 8.564 -0.145 RESID 5 (H): N 118.750 118.750 120.669 -1.919 RESID 5 (H): HA 4.496 4.496 4.760 -0.264 RESID 5 (H): C 173.122 173.122 174.622 -1.500 RESID 5 (H): CA 53.449 53.449 56.019 -2.570 RESID 5 (H): CB 27.900 27.900 28.913 -1.014 RESID 5 (H): H 8.310 8.310 8.529 -0.219 RESID 6 (G): N 110.625 110.625 107.209 3.416 RESID 6 (G): C 171.322 171.322 173.442 -2.120 RESID 6 (G): CA 42.572 42.572 45.005 -2.433 RESID 6 (G): H 8.414 8.414 7.355 1.059 RESID 7 (C): N 118.533 118.533 119.880 -1.347 RESID 7 (C): HA 4.569 4.569 4.675 -0.106 RESID 7 (C): C 171.313 171.313 174.407 -3.094 RESID 7 (C): CA 53.315 53.315 57.836 -4.521 RESID 7 (C): CB 42.748 42.748 26.588 16.160 RESID 7 (C): H 8.322 8.322 8.281 0.041 RESID 8 (S): N 118.750 118.750 116.559 2.191 RESID 8 (S): HA 4.120 4.120 4.860 -0.740 RESID 8 (S): C 170.189 170.189 173.555 -3.366 RESID 8 (S): CA 54.031 54.031 57.477 -3.446 RESID 8 (S): CB 60.184 60.184 64.392 -4.208 RESID 8 (S): H 8.726 8.726 7.543 1.183 RESID 9 (E): N 122.438 122.438 124.681 -2.243 RESID 9 (E): HA 4.389 4.389 4.868 -0.479 RESID 9 (E): CA 50.860 50.860 53.517 -2.657 RESID 9 (E): CB 27.660 27.660 29.881 -2.221 RESID 9 (E): H 8.372 8.372 8.729 -0.357 RESID 10 (P): HA 4.560 4.560 4.372 0.188 RESID 10 (P): C 175.797 175.797 177.122 -1.325 RESID 10 (P): CA 59.984 59.984 65.159 -5.175 RESID 10 (P): CB 30.041 30.041 32.468 -2.428 RESID 11 (L): N 121.877 121.877 109.100 12.777 RESID 11 (L): HA 4.169 4.169 4.842 -0.673 RESID 11 (L): C 173.756 173.756 176.335 -2.579 RESID 11 (L): CA 52.713 52.713 56.476 -3.763 RESID 11 (L): CB 39.091 39.091 42.116 -3.025 RESID 11 (L): H 8.798 8.798 7.905 0.893 RESID 12 (G): N 102.751 102.751 106.441 -3.690 RESID 12 (G): C 172.634 172.634 174.271 -1.637 RESID 12 (G): CA 43.997 43.997 46.033 -2.036 RESID 12 (G): H 7.048 7.048 8.002 -0.954 RESID 13 (L): N 124.313 124.313 117.442 6.871 RESID 13 (L): HA 4.287 4.287 4.432 -0.145 RESID 13 (L): C 177.327 177.327 176.801 0.526 RESID 13 (L): CA 54.623 54.623 55.897 -1.274 RESID 13 (L): CB 37.747 37.747 41.240 -3.493 RESID 13 (L): H 9.924 9.924 8.051 1.873 RESID 14 (K): N 122.116 122.116 119.357 2.759 RESID 14 (K): HA 3.884 3.884 4.328 -0.444 RESID 14 (K): C 175.020 175.020 176.428 -1.408 RESID 14 (K): CA 57.131 57.131 57.330 -0.199 RESID 14 (K): CB 30.178 30.178 33.541 -3.363 RESID 14 (K): H 9.345 9.345 7.838 1.507 RESID 15 (N): N 112.751 112.751 115.392 -2.641 RESID 15 (N): HA 4.491 4.491 4.700 -0.209 RESID 15 (N): C 172.704 172.704 176.465 -3.761 RESID 15 (N): CA 48.998 48.998 53.834 -4.836 RESID 15 (N): CB 34.622 34.622 39.088 -4.466 RESID 15 (N): H 8.443 8.443 8.380 0.063 RESID 16 (N): N 109.313 109.313 119.619 -10.306 RESID 16 (N): HA 4.188 4.188 4.547 -0.359 RESID 16 (N): C 171.562 171.562 175.102 -3.540 RESID 16 (N): CA 49.103 49.103 55.154 -6.051 RESID 16 (N): CB 34.622 34.622 38.862 -4.240 RESID 16 (N): H 7.294 7.294 8.622 -1.328 RESID 17 (T): N 112.438 112.438 105.674 6.764 RESID 17 (T): HA 4.084 4.084 4.064 0.020 RESID 17 (T): C 174.861 174.861 173.931 0.930 RESID 17 (T): CA 62.123 62.123 62.547 -0.424 RESID 17 (T): CB 66.498 66.498 67.218 -0.719 RESID 17 (T): H 8.265 8.265 7.850 0.415 RESID 18 (I): N 124.313 124.313 123.312 1.001 RESID 18 (I): HA 4.187 4.187 4.003 0.184 RESID 18 (I): CA 54.910 54.910 59.683 -4.773 RESID 18 (I): CB 34.970 34.970 36.447 -1.477 RESID 18 (I): H 7.719 7.719 7.666 0.053 RESID 19 (P): HA 4.488 4.488 4.420 0.068 RESID 19 (P): C 174.187 174.187 176.003 -1.816 RESID 19 (P): CA 59.682 59.682 62.326 -2.644 RESID 19 (P): CB 30.300 30.300 32.256 -1.956 RESID 20 (D): N 120.875 120.875 117.748 3.127 RESID 20 (D): HA 4.014 4.014 4.464 -0.450 RESID 20 (D): C 175.085 175.085 175.699 -0.614 RESID 20 (D): CA 55.248 55.248 54.393 0.855 RESID 20 (D): CB 37.747 37.747 40.321 -2.574 RESID 20 (D): H 8.634 8.634 8.159 0.475 RESID 21 (S): N 110.286 110.286 114.887 -4.601 RESID 21 (S): HA 4.066 4.066 4.087 -0.021 RESID 21 (S): C 173.079 173.079 174.443 -1.364 RESID 21 (S): CA 57.230 57.230 58.090 -0.860 RESID 21 (S): CB 59.603 59.603 61.801 -2.198 RESID 21 (S): H 8.031 8.031 7.896 0.135 RESID 22 (Q): N 119.938 119.938 116.062 3.876 RESID 22 (Q): HA 4.364 4.364 4.745 -0.381 RESID 22 (Q): C 172.098 172.098 175.686 -3.588 RESID 22 (Q): CA 53.998 53.998 55.673 -1.675 RESID 22 (Q): CB 26.110 26.110 29.655 -3.545 RESID 22 (Q): H 7.678 7.678 7.137 0.541 RESID 23 (M): N 121.500 121.500 120.626 0.874 RESID 23 (M): HA 5.302 5.302 4.431 0.871 RESID 23 (M): C 170.918 170.918 174.538 -3.620 RESID 23 (M): CA 52.871 52.871 56.042 -3.171 RESID 23 (M): CB 31.500 31.500 34.691 -3.191 RESID 23 (M): H 7.883 7.883 7.857 0.026 RESID 24 (S): N 115.858 115.858 118.232 -2.374 RESID 24 (S): HA 4.623 4.623 4.893 -0.270 RESID 24 (S): C 173.500 173.500 172.351 1.149 RESID 24 (S): CA 54.611 54.611 57.557 -2.946 RESID 24 (S): CB 63.620 63.620 65.070 -1.450 RESID 24 (S): H 9.217 9.217 8.650 0.567 RESID 25 (A): N 118.063 118.063 126.984 -8.921 RESID 25 (A): HA 4.480 4.480 4.983 -0.503 RESID 25 (A): C 173.750 173.750 178.078 -4.328 RESID 25 (A): CA 48.998 48.998 49.486 -0.488 RESID 25 (A): CB 22.121 22.121 21.691 0.430 RESID 25 (A): H 8.414 8.414 8.221 0.193 RESID 26 (S): N 115.209 115.209 116.006 -0.797 RESID 26 (S): HA 5.650 5.650 4.208 1.442 RESID 26 (S): C 172.409 172.409 175.010 -2.601 RESID 26 (S): CA 57.180 57.180 61.140 -3.960 RESID 26 (S): CB 63.080 63.080 63.330 -0.249 RESID 26 (S): H 7.323 7.323 8.772 -1.449 RESID 27 (S): N 112.444 112.444 113.116 -0.672 RESID 27 (S): HA 4.492 4.492 4.332 0.160 RESID 27 (S): C 169.771 169.771 172.621 -2.850 RESID 27 (S): CA 55.860 55.860 57.970 -2.110 RESID 27 (S): CB 61.049 61.049 64.566 -3.517 RESID 27 (S): H 7.521 7.521 7.481 0.040 RESID 28 (S): N 111.275 111.275 118.503 -7.228 RESID 28 (S): HA 5.231 5.231 4.938 0.293 RESID 28 (S): C 169.778 169.778 175.784 -6.006 RESID 28 (S): CA 55.940 55.940 56.131 -0.191 RESID 28 (S): CB 63.580 63.580 65.163 -1.583 RESID 28 (S): H 8.603 8.603 8.326 0.277 RESID 29 (Y): N 126.113 126.113 123.171 2.942 RESID 29 (Y): HA 4.126 4.126 4.195 -0.069 RESID 29 (Y): C 170.819 170.819 175.527 -4.708 RESID 29 (Y): CA 55.030 55.030 60.782 -5.752 RESID 29 (Y): CB 37.430 37.430 38.741 -1.311 RESID 29 (Y): H 8.348 8.348 8.356 -0.008 RESID 30 (K): N 126.567 126.567 116.801 9.766 RESID 30 (K): HA 4.297 4.297 4.209 0.088 RESID 30 (K): CA 51.700 51.700 55.274 -3.574 RESID 30 (K): CB 30.900 30.900 34.297 -3.397 RESID 30 (K): H 7.681 7.681 7.681 -0.000 RESID 36 (A): HA 4.179 4.179 4.152 0.027 RESID 36 (A): C 175.027 175.027 177.090 -2.063 RESID 36 (A): CA 50.873 50.873 52.267 -1.393 RESID 36 (A): CB 15.871 15.871 19.035 -3.164 RESID 37 (F): N 117.750 117.750 118.212 -0.462 RESID 37 (F): HA 4.683 4.683 4.065 0.618 RESID 37 (F): C 171.796 171.796 175.176 -3.380 RESID 37 (F): CA 52.425 52.425 57.747 -5.322 RESID 37 (F): CB 36.420 36.420 38.042 -1.622 RESID 37 (F): H 7.773 7.773 7.593 0.180 RESID 38 (G): N 103.376 103.376 110.497 -7.121 RESID 38 (G): C 170.875 170.875 172.062 -1.187 RESID 38 (G): CA 42.122 42.122 44.322 -2.200 RESID 38 (G): H 6.889 6.889 7.935 -1.046 RESID 39 (W): N 120.563 120.563 119.408 1.155 RESID 39 (W): HA 4.493 4.493 4.411 0.082 RESID 39 (W): CA 53.373 53.373 56.153 -2.780 RESID 39 (W): CB 27.747 27.747 30.867 -3.120 RESID 39 (W): H 8.014 8.014 7.600 0.414 RESID 41 (P): HA 4.095 4.095 4.614 -0.519 RESID 41 (P): C 175.123 175.123 175.666 -0.543 RESID 41 (P): CA 62.474 62.474 62.894 -0.420 RESID 41 (P): CB 28.530 28.530 32.408 -3.878 RESID 42 (H): N 107.438 107.438 110.898 -3.460 RESID 42 (H): HA 5.363 5.363 4.248 1.115 RESID 42 (H): C 172.797 172.797 174.065 -1.268 RESID 42 (H): CA 54.623 54.623 56.272 -1.649 RESID 42 (H): CB 26.496 26.496 27.212 -0.716 RESID 42 (H): H 7.095 7.095 8.499 -1.404 RESID 43 (L): N 119.077 119.077 119.733 -0.656 RESID 43 (L): HA 4.124 4.124 4.579 -0.455 RESID 43 (L): C 177.068 177.068 178.560 -1.492 RESID 43 (L): CA 51.500 51.500 55.034 -3.534 RESID 43 (L): CB 38.010 38.010 42.719 -4.709 RESID 43 (L): H 7.362 7.362 7.856 -0.494 RESID 44 (G): N 109.626 109.626 107.875 1.751 RESID 44 (G): C 171.943 171.943 175.133 -3.190 RESID 44 (G): CA 46.497 46.497 45.723 0.774 RESID 44 (G): H 8.259 8.259 8.453 -0.194 RESID 45 (R): N 123.688 123.688 117.144 6.544 RESID 45 (R): HA 4.648 4.648 3.908 0.740 RESID 45 (R): C 172.685 172.685 175.334 -2.649 RESID 45 (R): CA 51.878 51.878 57.947 -6.069 RESID 45 (R): CB 31.146 31.146 28.666 2.480 RESID 45 (R): H 8.346 8.346 8.384 -0.038 RESID 46 (L): N 125.010 125.010 122.238 2.772 RESID 46 (L): HA 3.546 3.546 4.460 -0.914 RESID 46 (L): C 172.320 172.320 175.364 -3.044 RESID 46 (L): CA 53.212 53.212 55.154 -1.942 RESID 46 (L): CB 41.790 41.790 43.321 -1.531 RESID 46 (L): H 7.469 7.469 7.831 -0.362 RESID 47 (D): N 119.625 119.625 125.293 -5.668 RESID 47 (D): HA 4.250 4.250 4.309 -0.059 RESID 47 (D): C 173.206 173.206 175.642 -2.436 RESID 47 (D): CA 53.373 53.373 54.920 -1.547 RESID 47 (D): CB 36.496 36.496 40.449 -3.953 RESID 47 (D): H 10.297 10.297 8.685 1.612 RESID 48 (N): N 119.313 119.313 117.783 1.530 RESID 48 (N): HA 4.606 4.606 4.562 0.044 RESID 48 (N): C 173.770 173.770 176.313 -2.543 RESID 48 (N): CA 52.123 52.123 53.969 -1.846 RESID 48 (N): CB 34.622 34.622 39.055 -4.433 RESID 48 (N): H 8.217 8.217 8.080 0.137 RESID 49 (Q): N 124.313 124.313 119.487 4.826 RESID 49 (Q): HA 4.638 4.638 4.413 0.225 RESID 49 (Q): C 172.453 172.453 175.831 -3.378 RESID 49 (Q): CA 51.498 51.498 56.436 -4.938 RESID 49 (Q): CB 28.997 28.997 29.099 -0.102 RESID 49 (Q): H 8.295 8.295 8.450 -0.155 RESID 50 (G): N 108.063 108.063 110.676 -2.613 RESID 50 (G): C 169.975 169.975 174.139 -4.164 RESID 50 (G): CA 40.872 40.872 45.416 -4.545 RESID 50 (G): H 8.043 8.043 8.270 -0.227 RESID 51 (K): N 119.219 119.219 115.555 3.664 RESID 51 (K): HA 3.785 3.785 4.305 -0.520 RESID 51 (K): C 174.102 174.102 177.138 -3.036 RESID 51 (K): CA 56.329 56.329 56.673 -0.345 RESID 51 (K): CB 29.670 29.670 31.716 -2.046 RESID 51 (K): H 8.073 8.073 7.905 0.168 RESID 52 (I): N 116.500 116.500 121.171 -4.671 RESID 52 (I): HA 2.700 2.700 3.725 -1.025 RESID 52 (I): C 173.399 173.399 176.851 -3.452 RESID 52 (I): CA 58.373 58.373 63.115 -4.742 RESID 52 (I): CB 33.997 33.997 38.086 -4.089 RESID 52 (I): H 7.254 7.254 7.970 -0.716 RESID 53 (N): N 124.000 124.000 115.712 8.288 RESID 53 (N): HA 4.414 4.414 4.482 -0.068 RESID 53 (N): C 167.748 167.748 173.293 -5.545 RESID 53 (N): CA 49.623 49.623 53.838 -4.215 RESID 53 (N): CB 35.247 35.247 38.044 -2.797 RESID 53 (N): H 7.006 7.006 8.649 -1.643 RESID 54 (A): N 115.563 115.563 116.722 -1.159 RESID 54 (A): HA 4.543 4.543 4.380 0.163 RESID 54 (A): C 171.262 171.262 175.012 -3.750 RESID 54 (A): CA 47.747 47.747 51.340 -3.594 RESID 54 (A): CB 20.871 20.871 20.949 -0.078 RESID 54 (A): H 6.848 6.848 7.540 -0.692 RESID 55 (W): N 116.500 116.500 125.562 -9.062 RESID 55 (W): HA 4.780 4.780 4.728 0.052 RESID 55 (W): C 174.076 174.076 174.838 -0.762 RESID 55 (W): CA 53.373 53.373 57.872 -4.499 RESID 55 (W): CB 26.496 26.496 30.815 -4.319 RESID 55 (W): H 7.579 7.579 8.324 -0.745 RESID 56 (T): N 124.938 124.938 122.679 2.259 RESID 56 (T): HA 4.751 4.751 5.010 -0.259 RESID 56 (T): C 169.682 169.682 173.188 -3.506 RESID 56 (T): CA 56.498 56.498 59.527 -3.029 RESID 56 (T): CB 69.624 69.624 71.560 -1.936 RESID 56 (T): H 7.493 7.493 7.722 -0.229 RESID 57 (A): N 126.813 126.813 122.177 4.636 RESID 57 (A): HA 3.680 3.680 4.257 -0.577 RESID 57 (A): C 175.139 175.139 176.691 -1.552 RESID 57 (A): CA 48.373 48.373 50.079 -1.706 RESID 57 (A): CB 16.496 16.496 20.134 -3.638 RESID 57 (A): H 6.501 6.501 7.715 -1.214 RESID 58 (Q): N 121.188 121.188 120.300 0.888 RESID 58 (Q): HA 4.639 4.639 4.293 0.346 RESID 58 (Q): C 172.093 172.093 177.435 -5.342 RESID 58 (Q): CA 56.720 56.720 57.917 -1.197 RESID 58 (Q): CB 26.140 26.140 29.062 -2.922 RESID 58 (Q): H 8.608 8.608 8.641 -0.033 RESID 59 (S): N 109.483 109.483 116.046 -6.563 RESID 59 (S): HA 4.285 4.285 4.466 -0.181 RESID 59 (S): C 171.207 171.207 173.262 -2.055 RESID 59 (S): CA 52.930 52.930 57.560 -4.630 RESID 59 (S): CB 63.130 63.130 62.909 0.221 RESID 59 (S): H 6.743 6.743 7.845 -1.102 RESID 60 (N): N 119.313 119.313 114.779 4.534 RESID 60 (N): HA 3.983 3.983 4.207 -0.224 RESID 60 (N): C 170.818 170.818 173.706 -2.888 RESID 60 (N): CA 47.747 47.747 53.901 -6.154 RESID 60 (N): CB 33.997 33.997 36.995 -2.998 RESID 60 (N): H 8.145 8.145 7.954 0.191 RESID 61 (S): N 117.331 117.331 112.911 4.420 RESID 61 (S): HA 4.581 4.581 4.316 0.265 RESID 61 (S): C 169.688 169.688 173.681 -3.993 RESID 61 (S): CA 54.030 54.030 55.930 -1.900 RESID 61 (S): CB 62.306 62.306 65.070 -2.764 RESID 61 (S): H 6.349 6.349 7.318 -0.969 RESID 62 (A): N 123.063 123.063 123.831 -0.768 RESID 62 (A): HA 4.625 4.625 4.157 0.468 RESID 62 (A): C 175.129 175.129 177.805 -2.676 RESID 62 (A): CA 50.248 50.248 53.930 -3.682 RESID 62 (A): CB 15.871 15.871 18.860 -2.989 RESID 62 (A): H 8.812 8.812 8.492 0.320 RESID 63 (K): N 117.895 117.895 115.944 1.951 RESID 63 (K): HA 4.467 4.467 4.208 0.259 RESID 63 (K): C 173.977 173.977 176.480 -2.503 RESID 63 (K): CA 53.351 53.351 57.060 -3.709 RESID 63 (K): CB 29.777 29.777 31.780 -2.003 RESID 63 (K): H 8.107 8.107 7.998 0.109 RESID 64 (E): N 119.625 119.625 119.888 -0.263 RESID 64 (E): HA 4.350 4.350 3.832 0.518 RESID 64 (E): CA 52.410 52.410 56.812 -4.402 RESID 64 (E): CB 27.230 27.230 30.531 -3.301 RESID 64 (E): H 7.389 7.389 7.287 0.102 RESID 65 (W): N 111.188 111.188 120.205 -9.017 RESID 65 (W): HA 5.004 5.004 5.109 -0.105 RESID 65 (W): C 169.955 169.955 173.704 -3.749 RESID 65 (W): CA 53.373 53.373 54.755 -1.382 RESID 65 (W): CB 28.372 28.372 31.622 -3.250 RESID 65 (W): H 8.747 8.747 7.384 1.363 RESID 66 (L): N 119.000 119.000 124.219 -5.219 RESID 66 (L): HA 4.184 4.184 4.549 -0.365 RESID 66 (L): C 171.627 171.627 174.605 -2.978 RESID 66 (L): CA 50.880 50.880 53.137 -2.257 RESID 66 (L): CB 42.040 42.040 44.614 -2.574 RESID 66 (L): H 7.322 7.322 8.679 -1.357 RESID 67 (Q): N 126.813 126.813 125.346 1.467 RESID 67 (Q): HA 5.473 5.473 4.729 0.744 RESID 67 (Q): C 170.955 170.955 173.904 -2.949 RESID 67 (Q): CA 51.498 51.498 52.753 -1.255 RESID 67 (Q): CB 31.450 31.450 32.335 -0.885 RESID 67 (Q): H 9.649 9.649 9.101 0.548 RESID 68 (V): N 123.688 123.688 123.236 0.452 RESID 68 (V): HA 4.553 4.553 4.609 -0.056 RESID 68 (V): C 171.409 171.409 174.716 -3.307 RESID 68 (V): CA 58.373 58.373 61.704 -3.331 RESID 68 (V): CB 33.372 33.372 32.891 0.482 RESID 68 (V): H 9.274 9.274 8.610 0.664 RESID 69 (D): N 125.563 125.563 127.592 -2.029 RESID 69 (D): HA 4.728 4.728 5.151 -0.423 RESID 69 (D): C 173.626 173.626 175.046 -1.420 RESID 69 (D): CA 49.523 49.523 53.796 -4.273 RESID 69 (D): CB 39.057 39.057 43.688 -4.630 RESID 69 (D): H 8.697 8.697 8.592 0.105 RESID 70 (L): N 124.313 124.313 127.006 -2.693 RESID 70 (L): HA 3.995 3.995 4.541 -0.546 RESID 70 (L): C 176.284 176.284 178.445 -2.161 RESID 70 (L): CA 53.360 53.360 54.845 -1.485 RESID 70 (L): CB 38.995 38.995 43.450 -4.455 RESID 70 (L): H 9.392 9.392 9.029 0.363 RESID 71 (G): N 111.501 111.501 107.336 4.165 RESID 71 (G): C 169.373 169.373 175.265 -5.892 RESID 71 (G): CA 42.747 42.747 46.451 -3.704 RESID 71 (G): H 9.004 9.004 7.997 1.007 RESID 72 (T): N 112.126 112.126 114.764 -2.638 RESID 72 (T): HA 4.165 4.165 4.359 -0.194 RESID 72 (T): C 168.700 168.700 174.318 -5.618 RESID 72 (T): CA 56.498 56.498 61.262 -4.764 RESID 72 (T): CB 66.498 66.498 69.419 -2.921 RESID 72 (T): H 7.314 7.314 7.834 -0.520 RESID 73 (Q): N 120.250 120.250 120.053 0.197 RESID 73 (Q): HA 3.844 3.844 4.086 -0.242 RESID 73 (Q): C 172.891 172.891 174.581 -1.690 RESID 73 (Q): CA 53.998 53.998 57.040 -3.042 RESID 73 (Q): CB 26.496 26.496 28.185 -1.689 RESID 73 (Q): H 7.837 7.837 8.038 -0.201 RESID 74 (R): N 124.313 124.313 122.277 2.036 RESID 74 (R): HA 4.627 4.627 4.762 -0.135 RESID 74 (R): C 171.255 171.255 175.298 -4.043 RESID 74 (R): CA 50.248 50.248 53.964 -3.716 RESID 74 (R): CB 30.872 30.872 33.391 -2.519 RESID 74 (R): H 8.445 8.445 8.221 0.224 RESID 75 (Q): N 121.188 121.188 122.599 -1.411 RESID 75 (Q): HA 4.643 4.643 4.804 -0.161 RESID 75 (Q): C 171.250 171.250 175.624 -4.374 RESID 75 (Q): CA 53.141 53.141 55.287 -2.146 RESID 75 (Q): CB 26.549 26.549 29.776 -3.227 RESID 75 (Q): H 8.554 8.554 8.649 -0.095 RESID 76 (V): N 130.250 130.250 123.489 6.761 RESID 76 (V): HA 4.254 4.254 4.529 -0.275 RESID 76 (V): C 172.746 172.746 175.622 -2.876 RESID 76 (V): CA 60.248 60.248 61.254 -1.006 RESID 76 (V): CB 28.997 28.997 32.726 -3.729 RESID 76 (V): H 8.880 8.880 8.846 0.034 RESID 77 (T): N 113.376 113.376 116.788 -3.412 RESID 77 (T): HA 4.386 4.386 4.729 -0.343 RESID 77 (T): C 172.844 172.844 174.152 -1.308 RESID 77 (T): CA 58.373 58.373 60.980 -2.607 RESID 77 (T): CB 67.748 67.748 69.477 -1.729 RESID 77 (T): H 9.274 9.274 8.935 0.339 RESID 78 (G): N 110.563 110.563 108.600 1.963 RESID 78 (G): C 168.437 168.437 171.677 -3.240 RESID 78 (G): CA 43.372 43.372 45.762 -2.390 RESID 78 (G): H 7.637 7.637 7.617 0.020 RESID 79 (I): N 117.729 117.729 115.886 1.843 RESID 79 (I): HA 4.807 4.807 5.214 -0.407 RESID 79 (I): C 168.322 168.322 173.018 -4.696 RESID 79 (I): CA 56.969 56.969 58.494 -1.525 RESID 79 (I): CB 39.529 39.529 42.326 -2.797 RESID 79 (I): H 8.401 8.401 8.604 -0.203 RESID 80 (I): N 124.625 124.625 119.207 5.418 RESID 80 (I): HA 5.065 5.065 5.030 0.035 RESID 80 (I): C 172.553 172.553 173.353 -0.800 RESID 80 (I): CA 57.123 57.123 60.544 -3.421 RESID 80 (I): CB 38.372 38.372 41.589 -3.216 RESID 80 (I): H 8.599 8.599 8.689 -0.090 RESID 81 (T): N 112.126 112.126 121.775 -9.649 RESID 81 (T): HA 5.563 5.563 5.544 0.019 RESID 81 (T): C 171.547 171.547 172.770 -1.223 RESID 81 (T): CA 57.123 57.123 59.467 -2.344 RESID 81 (T): CB 70.249 70.249 70.741 -0.492 RESID 81 (T): H 8.116 8.116 8.702 -0.586 RESID 82 (Q): N 124.313 124.313 124.750 -0.437 RESID 82 (Q): HA 4.738 4.738 4.875 -0.137 RESID 82 (Q): C 173.459 173.459 174.272 -0.813 RESID 82 (Q): CA 51.840 51.840 54.280 -2.440 RESID 82 (Q): CB 33.430 33.430 32.626 0.804 RESID 82 (Q): H 8.833 8.833 8.502 0.331 RESID 83 (G): N 112.703 112.703 108.660 4.043 RESID 83 (G): C 170.042 170.042 173.230 -3.188 RESID 83 (G): CA 41.939 41.939 43.718 -1.779 RESID 83 (G): H 8.898 8.898 8.209 0.689 RESID 84 (A): N 119.938 119.938 121.926 -1.988 RESID 84 (A): HA 4.619 4.619 4.763 -0.144 RESID 84 (A): C 171.587 171.587 175.337 -3.750 RESID 84 (A): CA 50.248 50.248 50.537 -0.289 RESID 84 (A): CB 18.371 18.371 22.180 -3.809 RESID 84 (A): H 9.176 9.176 8.267 0.909 RESID 85 (R): N 118.063 118.063 118.116 -0.053 RESID 85 (R): HA 5.149 5.149 5.101 0.048 RESID 85 (R): C 171.346 171.346 174.491 -3.145 RESID 85 (R): CA 52.123 52.123 54.519 -2.396 RESID 85 (R): CB 31.497 31.497 33.290 -1.793 RESID 85 (R): H 8.219 8.219 8.251 -0.032 RESID 86 (D): N 123.688 123.688 122.019 1.669 RESID 86 (D): HA 4.930 4.930 4.629 0.301 RESID 86 (D): C 173.298 173.298 175.208 -1.910 RESID 86 (D): CA 50.248 50.248 52.358 -2.110 RESID 86 (D): CB 39.622 39.622 40.625 -1.003 RESID 86 (D): H 8.325 8.325 8.766 -0.441 RESID 87 (F): N 125.563 125.563 120.995 4.568 RESID 87 (F): HA 3.917 3.917 4.146 -0.229 RESID 87 (F): C 172.922 172.922 176.705 -3.783 RESID 87 (F): CA 57.123 57.123 58.065 -0.942 RESID 87 (F): CB 33.997 33.997 37.817 -3.820 RESID 87 (F): H 8.835 8.835 7.625 1.210 RESID 88 (G): N 104.822 104.822 109.186 -4.364 RESID 88 (G): C 168.629 168.629 173.756 -5.127 RESID 88 (G): CA 42.480 42.480 45.054 -2.574 RESID 88 (G): H 8.333 8.333 8.551 -0.218 RESID 89 (H): N 119.318 119.318 123.034 -3.716 RESID 89 (H): HA 4.684 4.684 4.611 0.073 RESID 89 (H): C 171.863 171.863 173.998 -2.135 RESID 89 (H): CA 52.883 52.883 55.432 -2.549 RESID 89 (H): CB 27.840 27.840 30.510 -2.670 RESID 89 (H): H 8.020 8.020 7.650 0.370 RESID 90 (I): N 119.318 119.318 126.986 -7.668 RESID 90 (I): HA 3.883 3.883 4.210 -0.327 RESID 90 (I): C 172.641 172.641 175.031 -2.390 RESID 90 (I): CA 60.214 60.214 61.123 -0.909 RESID 90 (I): CB 35.531 35.531 38.500 -2.969 RESID 90 (I): H 9.123 9.123 8.442 0.681 RESID 91 (Q): N 126.188 126.188 126.541 -0.353 RESID 91 (Q): HA 5.230 5.230 4.681 0.549 RESID 91 (Q): C 170.761 170.761 174.631 -3.870 RESID 91 (Q): CA 51.251 51.251 53.977 -2.726 RESID 91 (Q): CB 29.010 29.010 32.508 -3.498 RESID 91 (Q): H 8.569 8.569 8.669 -0.100 RESID 92 (Y): N 114.001 114.001 113.929 0.072 RESID 92 (Y): HA 5.207 5.207 5.038 0.169 RESID 92 (Y): C 170.556 170.556 173.405 -2.849 RESID 92 (Y): CA 53.998 53.998 57.153 -3.155 RESID 92 (Y): CB 35.872 35.872 39.962 -4.090 RESID 92 (Y): H 7.808 7.808 8.626 -0.818 RESID 93 (V): N 121.500 121.500 118.720 2.780 RESID 93 (V): HA 4.291 4.291 4.982 -0.691 RESID 93 (V): C 171.985 171.985 174.610 -2.625 RESID 93 (V): CA 61.498 61.498 59.763 1.736 RESID 93 (V): CB 29.622 29.622 35.343 -5.721 RESID 93 (V): H 10.249 10.249 8.364 1.885 RESID 94 (A): N 133.375 133.375 126.546 6.829 RESID 94 (A): HA 5.049 5.049 5.048 0.001 RESID 94 (A): C 176.128 176.128 177.790 -1.662 RESID 94 (A): CA 49.623 49.623 52.216 -2.593 RESID 94 (A): CB 17.121 17.121 20.195 -3.074 RESID 94 (A): H 9.007 9.007 9.004 0.003 RESID 95 (S): N 113.404 113.404 116.491 -3.087 RESID 95 (S): HA 5.243 5.243 4.631 0.612 RESID 95 (S): C 170.956 170.956 173.295 -2.339 RESID 95 (S): CA 55.936 55.936 58.881 -2.945 RESID 95 (S): CB 61.880 61.880 63.596 -1.716 RESID 95 (S): H 8.130 8.130 8.009 0.121 RESID 96 (Y): N 117.750 117.750 122.378 -4.628 RESID 96 (Y): HA 5.427 5.427 5.205 0.222 RESID 96 (Y): C 169.423 169.423 173.818 -4.395 RESID 96 (Y): CA 54.735 54.735 55.535 -0.800 RESID 96 (Y): CB 37.570 37.570 41.189 -3.619 RESID 96 (Y): H 8.421 8.421 8.624 -0.203 RESID 97 (K): N 119.641 119.641 123.566 -3.925 RESID 97 (K): HA 5.311 5.311 4.776 0.535 RESID 97 (K): C 172.713 172.713 174.599 -1.886 RESID 97 (K): CA 52.245 52.245 55.298 -3.053 RESID 97 (K): CB 34.100 34.100 34.791 -0.692 RESID 97 (K): H 9.256 9.256 8.670 0.586 RESID 98 (V): N 121.813 121.813 127.371 -5.558 RESID 98 (V): HA 5.063 5.063 4.478 0.585 RESID 98 (V): C 170.680 170.680 174.260 -3.580 RESID 98 (V): CA 58.998 58.998 60.410 -1.412 RESID 98 (V): CB 32.747 32.747 33.360 -0.613 RESID 98 (V): H 9.971 9.971 8.808 1.163 RESID 99 (A): N 126.813 126.813 131.660 -4.847 RESID 99 (A): HA 5.654 5.654 5.329 0.325 RESID 99 (A): C 173.000 173.000 175.699 -2.699 RESID 99 (A): CA 46.497 46.497 50.150 -3.653 RESID 99 (A): CB 21.496 21.496 22.643 -1.147 RESID 99 (A): H 9.149 9.149 9.172 -0.023 RESID 100 (H): N 116.813 116.813 120.065 -3.252 RESID 100 (H): HA 5.894 5.894 4.874 1.020 RESID 100 (H): C 170.442 170.442 173.853 -3.411 RESID 100 (H): CA 51.498 51.498 54.681 -3.183 RESID 100 (H): CB 30.872 30.872 33.887 -3.015 RESID 100 (H): H 9.177 9.177 8.709 0.468 RESID 101 (S): N 112.837 112.837 118.602 -5.765 RESID 101 (S): HA 4.716 4.716 5.599 -0.883 RESID 101 (S): C 171.390 171.390 175.102 -3.712 RESID 101 (S): CA 54.580 54.580 55.650 -1.069 RESID 101 (S): CB 61.560 61.560 65.641 -4.081 RESID 101 (S): H 8.715 8.715 8.775 -0.060 RESID 102 (D): N 126.188 126.188 127.371 -1.183 RESID 102 (D): HA 5.124 5.124 4.811 0.313 RESID 102 (D): C 173.389 173.389 176.772 -3.383 RESID 102 (D): CA 52.941 52.941 55.866 -2.925 RESID 102 (D): CB 39.625 39.625 41.111 -1.486 RESID 102 (D): H 9.113 9.113 8.817 0.296 RESID 103 (D): N 117.555 117.555 119.696 -2.141 RESID 103 (D): HA 4.685 4.685 4.735 -0.050 RESID 103 (D): C 174.017 174.017 176.891 -2.874 RESID 103 (D): CA 50.520 50.520 54.524 -4.004 RESID 103 (D): CB 39.240 39.240 41.865 -2.625 RESID 103 (D): H 7.977 7.977 8.301 -0.324 RESID 104 (G): N 112.126 112.126 107.664 4.462 RESID 104 (G): C 169.676 169.676 175.632 -5.956 RESID 104 (G): CA 41.497 41.497 45.765 -4.268 RESID 104 (G): H 8.199 8.199 8.481 -0.282 RESID 105 (V): N 121.188 121.188 116.962 4.226 RESID 105 (V): HA 3.783 3.783 4.209 -0.426 RESID 105 (V): C 172.402 172.402 174.980 -2.578 RESID 105 (V): CA 60.873 60.873 64.212 -3.339 RESID 105 (V): CB 31.497 31.497 32.010 -0.513 RESID 105 (V): H 7.968 7.968 8.053 -0.085 RESID 106 (Q): N 120.875 120.875 120.845 0.030 RESID 106 (Q): HA 4.382 4.382 4.187 0.195 RESID 106 (Q): C 173.365 173.365 174.754 -1.389 RESID 106 (Q): CA 51.797 51.797 54.858 -3.061 RESID 106 (Q): CB 26.496 26.496 27.959 -1.463 RESID 106 (Q): H 8.891 8.891 8.035 0.856 RESID 107 (W): N 128.688 128.688 126.934 1.754 RESID 107 (W): HA 4.392 4.392 5.033 -0.641 RESID 107 (W): C 172.642 172.642 176.928 -4.286 RESID 107 (W): CA 54.623 54.623 53.587 1.036 RESID 107 (W): CB 28.997 28.997 28.323 0.674 RESID 107 (W): H 8.938 8.938 8.082 0.856 RESID 108 (T): N 121.500 121.500 122.115 -0.615 RESID 108 (T): HA 4.200 4.200 4.349 -0.149 RESID 108 (T): C 170.541 170.541 175.364 -4.823 RESID 108 (T): CA 58.998 58.998 62.029 -3.031 RESID 108 (T): CB 67.748 67.748 68.530 -0.782 RESID 108 (T): H 8.967 8.967 9.034 -0.067 RESID 109 (V): N 128.063 128.063 121.000 7.063 RESID 109 (V): HA 4.163 4.163 4.225 -0.062 RESID 109 (V): C 173.011 173.011 175.001 -1.990 RESID 109 (V): CA 59.623 59.623 62.293 -2.670 RESID 109 (V): CB 28.997 28.997 31.972 -2.975 RESID 109 (V): H 8.720 8.720 7.847 0.873 RESID 110 (Y): N 129.625 129.625 115.713 13.912 RESID 110 (Y): HA 4.134 4.134 4.294 -0.160 RESID 110 (Y): C 172.043 172.043 175.688 -3.645 RESID 110 (Y): CA 57.742 57.742 58.094 -0.352 RESID 110 (Y): CB 36.040 36.040 36.401 -0.361 RESID 110 (Y): H 9.250 9.250 7.671 1.579 RESID 111 (E): N 128.688 128.688 120.884 7.804 RESID 111 (E): HA 4.582 4.582 4.277 0.305 RESID 111 (E): C 171.799 171.799 176.585 -4.786 RESID 111 (E): CA 51.498 51.498 57.018 -5.520 RESID 111 (E): CB 30.872 30.872 30.495 0.377 RESID 111 (E): H 7.531 7.531 8.202 -0.671 RESID 112 (E): N 116.640 116.640 120.673 -4.033 RESID 112 (E): HA 4.231 4.231 4.369 -0.138 RESID 112 (E): C 173.234 173.234 176.978 -3.744 RESID 112 (E): CA 53.373 53.373 57.345 -3.972 RESID 112 (E): CB 31.497 31.497 30.294 1.204 RESID 112 (E): H 8.032 8.032 8.693 -0.661 RESID 113 (Q): N 120.026 120.026 117.067 2.959 RESID 113 (Q): HA 3.805 3.805 4.499 -0.694 RESID 113 (Q): C 173.764 173.764 176.271 -2.507 RESID 113 (Q): CA 53.756 53.756 57.391 -3.635 RESID 113 (Q): CB 23.750 23.750 30.562 -6.812 RESID 113 (Q): H 9.371 9.371 8.212 1.159 RESID 114 (G): N 104.938 104.938 108.610 -3.672 RESID 114 (G): C 171.267 171.267 174.511 -3.244 RESID 114 (G): CA 42.747 42.747 45.362 -2.615 RESID 114 (G): H 8.749 8.749 8.351 0.398 RESID 115 (S): N 113.391 113.391 116.549 -3.158 RESID 115 (S): HA 4.689 4.689 4.610 0.079 RESID 115 (S): C 170.661 170.661 174.588 -3.927 RESID 115 (S): CA 53.998 53.998 57.683 -3.685 RESID 115 (S): CB 62.940 62.940 63.508 -0.569 RESID 115 (S): H 7.480 7.480 7.955 -0.475 RESID 116 (S): N 118.362 118.362 116.875 1.487 RESID 116 (S): HA 4.127 4.127 4.340 -0.213 RESID 116 (S): C 171.149 171.149 173.295 -2.146 RESID 116 (S): CA 56.520 56.520 59.238 -2.718 RESID 116 (S): CB 60.320 60.320 63.152 -2.832 RESID 116 (S): H 8.617 8.617 7.940 0.677 RESID 117 (K): N 127.630 127.630 123.566 4.064 RESID 117 (K): HA 4.115 4.115 4.495 -0.380 RESID 117 (K): C 171.604 171.604 176.694 -5.090 RESID 117 (K): CA 52.780 52.780 54.967 -2.187 RESID 117 (K): CB 31.100 31.100 33.939 -2.839 RESID 117 (K): H 8.393 8.393 8.006 0.387 RESID 118 (V): N 128.063 128.063 117.418 10.645 RESID 118 (V): HA 4.031 4.031 4.087 -0.056 RESID 118 (V): C 173.267 173.267 175.157 -1.890 RESID 118 (V): CA 58.998 58.998 62.611 -3.612 RESID 118 (V): CB 27.747 27.747 32.476 -4.729 RESID 118 (V): H 8.486 8.486 8.106 0.380 RESID 119 (F): N 128.375 128.375 120.802 7.573 RESID 119 (F): HA 3.955 3.955 4.703 -0.748 RESID 119 (F): C 173.331 173.331 174.682 -1.351 RESID 119 (F): CA 55.873 55.873 56.754 -0.881 RESID 119 (F): CB 36.497 36.497 42.512 -6.015 RESID 119 (F): H 9.197 9.197 8.108 1.089 RESID 120 (Q): N 119.938 119.938 123.738 -3.800 RESID 120 (Q): HA 3.980 3.980 4.547 -0.567 RESID 120 (Q): C 172.287 172.287 174.749 -2.462 RESID 120 (Q): CA 53.373 53.373 55.812 -2.439 RESID 120 (Q): CB 25.871 25.871 29.464 -3.593 RESID 120 (Q): H 8.798 8.798 8.606 0.192 RESID 121 (G): N 112.751 112.751 110.406 2.345 RESID 121 (G): C 169.807 169.807 173.655 -3.848 RESID 121 (G): CA 40.872 40.872 45.247 -4.375 RESID 121 (G): H 7.969 7.969 7.778 0.191 RESID 122 (N): N 119.938 119.938 119.769 0.169 RESID 122 (N): HA 4.297 4.297 4.700 -0.403 RESID 122 (N): C 169.146 169.146 175.033 -5.887 RESID 122 (N): CA 53.373 53.373 54.047 -0.674 RESID 122 (N): CB 40.872 40.872 36.339 4.533 RESID 122 (N): H 8.279 8.279 8.296 -0.017 RESID 123 (L): N 114.313 114.313 118.442 -4.129 RESID 123 (L): HA 3.848 3.848 4.436 -0.588 RESID 123 (L): C 172.092 172.092 175.684 -3.592 RESID 123 (L): CA 51.498 51.498 53.225 -1.727 RESID 123 (L): CB 41.497 41.497 41.713 -0.216 RESID 123 (L): H 8.416 8.416 8.079 0.337 RESID 124 (D): N 115.563 115.563 116.229 -0.666 RESID 124 (D): HA 3.976 3.976 3.061 0.915 RESID 124 (D): C 171.626 171.626 175.624 -3.998 RESID 124 (D): CA 50.040 50.040 55.670 -5.630 RESID 124 (D): CB 37.480 37.480 42.123 -4.643 RESID 124 (D): H 6.768 6.768 7.078 -0.310 RESID 125 (N): N 106.813 106.813 116.973 -10.160 RESID 125 (N): HA 4.503 4.503 4.805 -0.302 RESID 125 (N): C 170.395 170.395 175.675 -5.280 RESID 125 (N): CA 52.123 52.123 54.151 -2.027 RESID 125 (N): CB 35.247 35.247 39.215 -3.968 RESID 125 (N): H 8.638 8.638 8.411 0.227 RESID 126 (N): N 113.376 113.376 118.007 -4.631 RESID 126 (N): HA 5.091 5.091 4.803 0.288 RESID 126 (N): C 174.859 174.859 173.891 0.968 RESID 126 (N): CA 50.248 50.248 53.847 -3.599 RESID 126 (N): CB 39.622 39.622 38.836 0.786 RESID 126 (N): H 7.781 7.781 7.815 -0.034 RESID 127 (S): N 121.403 121.403 114.353 7.050 RESID 127 (S): HA 3.972 3.972 4.671 -0.699 RESID 127 (S): C 171.620 171.620 173.092 -1.472 RESID 127 (S): CA 57.630 57.630 57.489 0.142 RESID 127 (S): CB 58.515 58.515 64.223 -5.708 RESID 127 (S): H 9.296 9.296 7.706 1.590 RESID 128 (H): N 123.065 123.065 122.465 0.600 RESID 128 (H): HA 4.528 4.528 5.113 -0.585 RESID 128 (H): C 173.986 173.986 174.700 -0.714 RESID 128 (H): CA 52.123 52.123 54.236 -2.113 RESID 128 (H): CB 29.622 29.622 30.419 -0.797 RESID 128 (H): H 9.011 9.011 8.411 0.600 RESID 129 (K): N 122.465 122.465 122.307 0.158 RESID 129 (K): HA 4.717 4.717 4.432 0.285 RESID 129 (K): C 171.766 171.766 174.509 -2.743 RESID 129 (K): CA 52.172 52.172 55.115 -2.943 RESID 129 (K): CB 31.037 31.037 34.507 -3.470 RESID 129 (K): H 8.282 8.282 8.506 -0.224 RESID 130 (K): N 134.203 134.203 125.549 8.654 RESID 130 (K): HA 5.071 5.071 4.990 0.081 RESID 130 (K): C 172.047 172.047 175.517 -3.470 RESID 130 (K): CA 51.820 51.820 54.783 -2.963 RESID 130 (K): CB 31.150 31.150 33.977 -2.827 RESID 130 (K): H 9.318 9.318 8.179 1.139 RESID 131 (N): N 124.625 124.625 122.934 1.691 RESID 131 (N): HA 5.062 5.062 5.017 0.045 RESID 131 (N): C 169.738 169.738 174.861 -5.123 RESID 131 (N): CA 49.623 49.623 52.344 -2.721 RESID 131 (N): CB 40.247 40.247 39.981 0.266 RESID 131 (N): H 9.109 9.109 8.844 0.265 RESID 132 (I): N 120.250 120.250 120.067 0.183 RESID 132 (I): HA 4.181 4.181 3.995 0.186 RESID 132 (I): C 173.527 173.527 176.845 -3.318 RESID 132 (I): CA 55.873 55.873 61.437 -5.564 RESID 132 (I): CB 36.497 36.497 38.341 -1.844 RESID 132 (I): H 8.528 8.528 8.272 0.256 RESID 133 (F): N 126.500 126.500 117.035 9.465 RESID 133 (F): HA 4.747 4.747 4.510 0.237 RESID 133 (F): C 173.046 173.046 174.888 -1.842 RESID 133 (F): CA 52.748 52.748 56.675 -3.927 RESID 133 (F): CB 34.622 34.622 36.240 -1.618 RESID 133 (F): H 7.928 7.928 7.713 0.215 RESID 134 (E): N 125.250 125.250 121.484 3.766 RESID 134 (E): HA 4.067 4.067 4.036 0.031 RESID 134 (E): C 174.143 174.143 176.774 -2.631 RESID 134 (E): CA 56.498 56.498 57.958 -1.460 RESID 134 (E): CB 27.121 27.121 29.882 -2.761 RESID 134 (E): H 8.537 8.537 8.236 0.301 RESID 135 (K): N 116.343 116.343 116.867 -0.524 RESID 135 (K): HA 4.872 4.872 4.670 0.202 RESID 135 (K): CA 50.045 50.045 54.694 -4.649 RESID 135 (K): CB 30.255 30.255 33.190 -2.935 RESID 135 (K): H 7.819 7.819 8.145 -0.326 RESID 136 (P): HA 4.279 4.279 5.034 -0.755 RESID 136 (P): C 172.119 172.119 176.337 -4.218 RESID 136 (P): CA 61.117 61.117 62.705 -1.588 RESID 136 (P): CB 30.550 30.550 32.521 -1.971 RESID 137 (F): N 115.563 115.563 117.521 -1.958 RESID 137 (F): HA 5.053 5.053 4.661 0.392 RESID 137 (F): C 170.026 170.026 173.720 -3.694 RESID 137 (F): CA 50.248 50.248 58.010 -7.762 RESID 137 (F): CB 38.372 38.372 42.681 -4.309 RESID 137 (F): H 6.978 6.978 8.109 -1.131 RESID 138 (M): N 118.375 118.375 120.041 -1.666 RESID 138 (M): HA 5.435 5.435 5.159 0.276 RESID 138 (M): C 173.738 173.738 174.734 -0.996 RESID 138 (M): CA 49.623 49.623 55.317 -5.694 RESID 138 (M): CB 29.160 29.160 33.459 -4.299 RESID 138 (M): H 8.373 8.373 8.683 -0.310 RESID 139 (A): N 124.000 124.000 124.276 -0.276 RESID 139 (A): HA 4.902 4.902 4.770 0.132 RESID 139 (A): C 172.524 172.524 175.171 -2.647 RESID 139 (A): CA 49.623 49.623 52.069 -2.446 RESID 139 (A): CB 21.496 21.496 22.559 -1.063 RESID 139 (A): H 9.138 9.138 8.698 0.440 RESID 140 (R): N 118.375 118.375 120.841 -2.466 RESID 140 (R): HA 4.793 4.793 4.816 -0.023 RESID 140 (R): C 169.878 169.878 175.042 -5.164 RESID 140 (R): CA 53.935 53.935 55.935 -2.000 RESID 140 (R): CB 29.432 29.432 34.110 -4.678 RESID 140 (R): H 7.584 7.584 8.966 -1.382 RESID 141 (Y): N 114.631 114.631 120.376 -5.745 RESID 141 (Y): HA 5.770 5.770 5.571 0.199 RESID 141 (Y): C 173.531 173.531 172.935 0.596 RESID 141 (Y): CA 52.569 52.569 57.098 -4.529 RESID 141 (Y): CB 40.260 40.260 41.793 -1.533 RESID 141 (Y): H 8.703 8.703 8.179 0.524 RESID 142 (V): N 120.250 120.250 122.427 -2.177 RESID 142 (V): HA 5.143 5.143 4.396 0.747 RESID 142 (V): C 171.686 171.686 173.130 -1.444 RESID 142 (V): CA 58.373 58.373 59.342 -0.969 RESID 142 (V): CB 33.997 33.997 34.994 -0.997 RESID 142 (V): H 9.028 9.028 8.598 0.430 RESID 143 (R): N 125.250 125.250 122.574 2.676 RESID 143 (R): HA 5.674 5.674 4.411 1.263 RESID 143 (R): C 172.376 172.376 174.055 -1.679 RESID 143 (R): CA 51.498 51.498 54.762 -3.264 RESID 143 (R): CB 33.060 33.060 33.974 -0.914 RESID 143 (R): H 9.607 9.607 8.677 0.930 RESID 144 (V): N 121.188 121.188 124.050 -2.862 RESID 144 (V): HA 4.321 4.321 5.368 -1.047 RESID 144 (V): C 171.779 171.779 174.028 -2.249 RESID 144 (V): CA 59.623 59.623 59.901 -0.278 RESID 144 (V): CB 30.247 30.247 35.213 -4.966 RESID 144 (V): H 8.708 8.708 8.717 -0.009 RESID 145 (L): N 127.200 127.200 127.680 -0.480 RESID 145 (L): HA 4.226 4.226 5.163 -0.937 RESID 145 (L): CA 48.621 48.621 51.715 -3.094 RESID 145 (L): CB 38.177 38.177 45.970 -7.793 RESID 145 (L): H 8.806 8.806 8.921 -0.115 RESID 146 (P): HA 4.465 4.465 4.858 -0.393 RESID 146 (P): C 172.968 172.968 175.717 -2.749 RESID 146 (P): CA 61.286 61.286 63.181 -1.895 RESID 146 (P): CB 30.337 30.337 32.885 -2.548 RESID 147 (V): N 124.000 124.000 120.544 3.456 RESID 147 (V): HA 4.267 4.267 4.442 -0.175 RESID 147 (V): C 172.048 172.048 176.263 -4.215 RESID 147 (V): CA 60.873 60.873 62.885 -2.012 RESID 147 (V): CB 30.872 30.872 33.808 -2.936 RESID 147 (V): H 9.072 9.072 8.973 0.099 RESID 148 (S): N 111.753 111.753 117.095 -5.342 RESID 148 (S): HA 3.739 3.739 4.840 -1.101 RESID 148 (S): C 171.417 171.417 172.822 -1.405 RESID 148 (S): CA 54.550 54.550 57.423 -2.873 RESID 148 (S): CB 63.030 63.030 64.449 -1.419 RESID 148 (S): H 7.938 7.938 8.079 -0.141 RESID 149 (W): N 118.688 118.688 123.464 -4.776 RESID 149 (W): HA 5.193 5.193 5.376 -0.183 RESID 149 (W): C 169.612 169.612 174.278 -4.666 RESID 149 (W): CA 53.373 53.373 55.039 -1.666 RESID 149 (W): CB 27.747 27.747 31.673 -3.926 RESID 149 (W): H 7.892 7.892 8.021 -0.129 RESID 150 (H): N 120.563 120.563 120.999 -0.436 RESID 150 (H): HA 4.419 4.419 4.595 -0.176 RESID 150 (H): C 172.754 172.754 175.076 -2.322 RESID 150 (H): CA 52.380 52.380 55.809 -3.429 RESID 150 (H): CB 27.232 27.232 31.784 -4.552 RESID 150 (H): H 8.910 8.910 8.579 0.331 RESID 151 (N): N 120.234 120.234 120.917 -0.683 RESID 151 (N): HA 3.817 3.817 4.207 -0.390 RESID 151 (N): C 172.802 172.802 174.885 -2.083 RESID 151 (N): CA 55.790 55.790 56.113 -0.323 RESID 151 (N): CB 33.860 33.860 37.749 -3.889 RESID 151 (N): H 8.834 8.834 8.920 -0.086 RESID 152 (R): N 120.345 120.345 119.546 0.799 RESID 152 (R): HA 4.284 4.284 4.703 -0.419 RESID 152 (R): C 170.460 170.460 174.391 -3.931 RESID 152 (R): CA 52.088 52.088 55.059 -2.971 RESID 152 (R): CB 32.910 32.910 33.234 -0.324 RESID 152 (R): H 8.857 8.857 8.400 0.457 RESID 153 (I): N 117.125 117.125 125.200 -8.075 RESID 153 (I): HA 3.092 3.092 3.861 -0.769 RESID 153 (I): C 169.144 169.144 174.776 -5.632 RESID 153 (I): CA 58.998 58.998 62.275 -3.277 RESID 153 (I): CB 34.622 34.622 36.808 -2.186 RESID 153 (I): H 6.456 6.456 8.510 -2.054 RESID 154 (T): N 126.813 126.813 123.269 3.544 RESID 154 (T): HA 5.250 5.250 4.886 0.364 RESID 154 (T): C 170.209 170.209 173.358 -3.149 RESID 154 (T): CA 57.748 57.748 61.128 -3.380 RESID 154 (T): CB 69.624 69.624 69.615 0.009 RESID 154 (T): H 5.970 5.970 8.201 -2.231 RESID 155 (L): N 123.766 123.766 122.851 0.915 RESID 155 (L): HA 3.699 3.699 5.282 -1.583 RESID 155 (L): C 172.607 172.607 173.803 -1.196 RESID 155 (L): CA 51.640 51.640 53.598 -1.958 RESID 155 (L): CB 47.818 47.818 45.235 2.583 RESID 155 (L): H 9.256 9.256 8.913 0.343 RESID 156 (R): N 120.868 120.868 120.113 0.755 RESID 156 (R): HA 3.825 3.825 4.835 -1.010 RESID 156 (R): C 172.255 172.255 173.656 -1.401 RESID 156 (R): CA 54.072 54.072 54.774 -0.702 RESID 156 (R): CB 33.362 33.362 33.442 -0.080 RESID 156 (R): H 8.576 8.576 8.928 -0.352 RESID 157 (L): N 120.471 120.471 128.673 -8.202 RESID 157 (L): HA 5.327 5.327 4.901 0.426 RESID 157 (L): C 172.753 172.753 175.778 -3.025 RESID 157 (L): CA 52.052 52.052 54.158 -2.106 RESID 157 (L): CB 45.176 45.176 42.930 2.246 RESID 157 (L): H 7.711 7.711 8.749 -1.038 RESID 158 (E): N 120.250 120.250 126.198 -5.948 RESID 158 (E): HA 4.408 4.408 4.488 -0.080 RESID 158 (E): C 171.389 171.389 175.143 -3.754 RESID 158 (E): CA 52.440 52.440 55.357 -2.917 RESID 158 (E): CB 33.990 33.990 31.884 2.106 RESID 158 (E): H 8.877 8.877 8.571 0.306 RESID 159 (L): N 126.250 126.250 120.385 5.865 RESID 159 (L): HA 5.047 5.047 4.856 0.191 RESID 159 (L): C 171.438 171.438 175.427 -3.989 RESID 159 (L): CA 50.437 50.437 54.016 -3.579 RESID 159 (L): CB 44.175 44.175 43.792 0.383 RESID 159 (L): H 9.110 9.110 8.381 0.729 RESID 160 (L): N 119.938 119.938 120.314 -0.376 RESID 160 (L): HA 5.106 5.106 5.559 -0.453 RESID 160 (L): C 173.932 173.932 177.009 -3.077 RESID 160 (L): CA 48.998 48.998 53.025 -4.027 RESID 160 (L): CB 41.497 41.497 45.096 -3.599 RESID 160 (L): H 8.016 8.016 8.917 -0.901 RESID 161 (G): N 108.063 108.063 108.046 0.017 RESID 161 (G): C 169.525 169.525 173.088 -3.563 RESID 161 (G): CA 44.622 44.622 44.401 0.221 RESID 161 (G): H 8.995 8.995 8.382 0.613 RESID 162 (C): N 116.188 116.188 120.181 -3.993 RESID 162 (C): HA 5.056 5.056 4.767 0.289 RESID 162 (C): C 171.731 171.731 175.497 -3.766 RESID 162 (C): CA 52.123 52.123 57.907 -5.784 RESID 162 (C): CB 39.080 39.080 28.173 10.907 RESID 162 (C): H 8.206 8.206 8.075 0.131 RESID 163 (L): N 124.938 124.938 119.998 4.940 RESID 163 (L): HA 4.230 4.230 3.975 0.255 RESID 163 (L): C 173.587 173.587 175.384 -1.797 RESID 163 (L): CA 52.123 52.123 55.708 -3.585 RESID 163 (L): CB 40.247 40.247 40.472 -0.225 RESID 163 (L): H 8.511 8.511 8.594 -0.083 N HA C CA CB H RESID 4 (G): -0.159 ----- -2.618 -2.205 ----- -0.145 RESID 5 (H): -1.919 -0.264 -1.500 -2.570 -1.014 -0.219 RESID 6 (G): 3.416 ----- -2.120 -2.433 ----- 1.059 RESID 7 (C): -1.347 -0.106 -3.094 -4.521 16.160 0.041 RESID 8 (S): 2.191 -0.740 -3.366 -3.446 -4.208 1.183 RESID 9 (E): -2.243 -0.479 ----- -2.657 -2.221 -0.357 RESID 10 (P): ----- 0.188 -1.325 -5.175 -2.428 ----- RESID 11 (L): 12.777 -0.673 -2.579 -3.763 -3.025 0.893 RESID 12 (G): -3.690 ----- -1.637 -2.036 ----- -0.954 RESID 13 (L): 6.871 -0.145 0.526 -1.274 -3.493 1.873 RESID 14 (K): 2.759 -0.444 -1.408 -0.199 -3.363 1.507 RESID 15 (N): -2.641 -0.209 -3.761 -4.836 -4.466 0.063 RESID 16 (N): -10.306 -0.359 -3.540 -6.051 -4.240 -1.328 RESID 17 (T): 6.764 0.020 0.930 -0.424 -0.719 0.415 RESID 18 (I): 1.001 0.184 ----- -4.773 -1.477 0.053 RESID 19 (P): ----- 0.068 -1.816 -2.644 -1.956 ----- RESID 20 (D): 3.127 -0.450 -0.614 0.855 -2.574 0.475 RESID 21 (S): -4.601 -0.021 -1.364 -0.860 -2.198 0.135 RESID 22 (Q): 3.876 -0.381 -3.588 -1.675 -3.545 0.541 RESID 23 (M): 0.874 0.871 -3.620 -3.171 -3.191 0.026 RESID 24 (S): -2.374 -0.270 1.149 -2.946 -1.450 0.567 RESID 25 (A): -8.921 -0.503 -4.328 -0.488 0.430 0.193 RESID 26 (S): -0.797 1.442 -2.601 -3.960 -0.249 -1.449 RESID 27 (S): -0.672 0.160 -2.850 -2.110 -3.517 0.040 RESID 28 (S): -7.228 0.293 -6.006 -0.191 -1.583 0.277 RESID 29 (Y): 2.942 -0.069 -4.708 -5.752 -1.311 -0.008 RESID 30 (K): 9.766 0.088 ----- -3.574 -3.397 -0.000 RESID 36 (A): ----- 0.027 -2.063 -1.393 -3.164 ----- RESID 37 (F): -0.462 0.618 -3.380 -5.322 -1.622 0.180 RESID 38 (G): -7.121 ----- -1.187 -2.200 ----- -1.046 RESID 39 (W): 1.155 0.082 ----- -2.780 -3.120 0.414 RESID 41 (P): ----- -0.519 -0.543 -0.420 -3.878 ----- RESID 42 (H): -3.460 1.115 -1.268 -1.649 -0.716 -1.404 RESID 43 (L): -0.656 -0.455 -1.492 -3.534 -4.709 -0.494 RESID 44 (G): 1.751 ----- -3.190 0.774 ----- -0.194 RESID 45 (R): 6.544 0.740 -2.649 -6.069 2.480 -0.038 RESID 46 (L): 2.772 -0.914 -3.044 -1.942 -1.531 -0.362 RESID 47 (D): -5.668 -0.059 -2.436 -1.547 -3.953 1.612 RESID 48 (N): 1.530 0.044 -2.543 -1.846 -4.433 0.137 RESID 49 (Q): 4.826 0.225 -3.378 -4.938 -0.102 -0.155 RESID 50 (G): -2.613 ----- -4.164 -4.545 ----- -0.227 RESID 51 (K): 3.664 -0.520 -3.036 -0.345 -2.046 0.168 RESID 52 (I): -4.671 -1.025 -3.452 -4.742 -4.089 -0.716 RESID 53 (N): 8.288 -0.068 -5.545 -4.215 -2.797 -1.643 RESID 54 (A): -1.159 0.163 -3.750 -3.594 -0.078 -0.692 RESID 55 (W): -9.062 0.052 -0.762 -4.499 -4.319 -0.745 RESID 56 (T): 2.259 -0.259 -3.506 -3.029 -1.936 -0.229 RESID 57 (A): 4.636 -0.577 -1.552 -1.706 -3.638 -1.214 RESID 58 (Q): 0.888 0.346 -5.342 -1.197 -2.922 -0.033 RESID 59 (S): -6.563 -0.181 -2.055 -4.630 0.221 -1.102 RESID 60 (N): 4.534 -0.224 -2.888 -6.154 -2.998 0.191 RESID 61 (S): 4.420 0.265 -3.993 -1.900 -2.764 -0.969 RESID 62 (A): -0.768 0.468 -2.676 -3.682 -2.989 0.320 RESID 63 (K): 1.951 0.259 -2.503 -3.709 -2.003 0.109 RESID 64 (E): -0.263 0.518 ----- -4.402 -3.301 0.102 RESID 65 (W): -9.017 -0.105 -3.749 -1.382 -3.250 1.363 RESID 66 (L): -5.219 -0.365 -2.978 -2.257 -2.574 -1.357 RESID 67 (Q): 1.467 0.744 -2.949 -1.255 -0.885 0.548 RESID 68 (V): 0.452 -0.056 -3.307 -3.331 0.482 0.664 RESID 69 (D): -2.029 -0.423 -1.420 -4.273 -4.630 0.105 RESID 70 (L): -2.693 -0.546 -2.161 -1.485 -4.455 0.363 RESID 71 (G): 4.165 ----- -5.892 -3.704 ----- 1.007 RESID 72 (T): -2.638 -0.194 -5.618 -4.764 -2.921 -0.520 RESID 73 (Q): 0.197 -0.242 -1.690 -3.042 -1.689 -0.201 RESID 74 (R): 2.036 -0.135 -4.043 -3.716 -2.519 0.224 RESID 75 (Q): -1.411 -0.161 -4.374 -2.146 -3.227 -0.095 RESID 76 (V): 6.761 -0.275 -2.876 -1.006 -3.729 0.034 RESID 77 (T): -3.412 -0.343 -1.308 -2.607 -1.729 0.339 RESID 78 (G): 1.963 ----- -3.240 -2.390 ----- 0.020 RESID 79 (I): 1.843 -0.407 -4.696 -1.525 -2.797 -0.203 RESID 80 (I): 5.418 0.035 -0.800 -3.421 -3.216 -0.090 RESID 81 (T): -9.649 0.019 -1.223 -2.344 -0.492 -0.586 RESID 82 (Q): -0.437 -0.137 -0.813 -2.440 0.804 0.331 RESID 83 (G): 4.043 ----- -3.188 -1.779 ----- 0.689 RESID 84 (A): -1.988 -0.144 -3.750 -0.289 -3.809 0.909 RESID 85 (R): -0.053 0.048 -3.145 -2.396 -1.793 -0.032 RESID 86 (D): 1.669 0.301 -1.910 -2.110 -1.003 -0.441 RESID 87 (F): 4.568 -0.229 -3.783 -0.942 -3.820 1.210 RESID 88 (G): -4.364 ----- -5.127 -2.574 ----- -0.218 RESID 89 (H): -3.716 0.073 -2.135 -2.549 -2.670 0.370 RESID 90 (I): -7.668 -0.327 -2.390 -0.909 -2.969 0.681 RESID 91 (Q): -0.353 0.549 -3.870 -2.726 -3.498 -0.100 RESID 92 (Y): 0.072 0.169 -2.849 -3.155 -4.090 -0.818 RESID 93 (V): 2.780 -0.691 -2.625 1.736 -5.721 1.885 RESID 94 (A): 6.829 0.001 -1.662 -2.593 -3.074 0.003 RESID 95 (S): -3.087 0.612 -2.339 -2.945 -1.716 0.121 RESID 96 (Y): -4.628 0.222 -4.395 -0.800 -3.619 -0.203 RESID 97 (K): -3.925 0.535 -1.886 -3.053 -0.692 0.586 RESID 98 (V): -5.558 0.585 -3.580 -1.412 -0.613 1.163 RESID 99 (A): -4.847 0.325 -2.699 -3.653 -1.147 -0.023 RESID 100 (H): -3.252 1.020 -3.411 -3.183 -3.015 0.468 RESID 101 (S): -5.765 -0.883 -3.712 -1.069 -4.081 -0.060 RESID 102 (D): -1.183 0.313 -3.383 -2.925 -1.486 0.296 RESID 103 (D): -2.141 -0.050 -2.874 -4.004 -2.625 -0.324 RESID 104 (G): 4.462 ----- -5.956 -4.268 ----- -0.282 RESID 105 (V): 4.226 -0.426 -2.578 -3.339 -0.513 -0.085 RESID 106 (Q): 0.030 0.195 -1.389 -3.061 -1.463 0.856 RESID 107 (W): 1.754 -0.641 -4.286 1.036 0.674 0.856 RESID 108 (T): -0.615 -0.149 -4.823 -3.031 -0.782 -0.067 RESID 109 (V): 7.063 -0.062 -1.990 -2.670 -2.975 0.873 RESID 110 (Y): 13.912 -0.160 -3.645 -0.352 -0.361 1.579 RESID 111 (E): 7.804 0.305 -4.786 -5.520 0.377 -0.671 RESID 112 (E): -4.033 -0.138 -3.744 -3.972 1.204 -0.661 RESID 113 (Q): 2.959 -0.694 -2.507 -3.635 -6.812 1.159 RESID 114 (G): -3.672 ----- -3.244 -2.615 ----- 0.398 RESID 115 (S): -3.158 0.079 -3.927 -3.685 -0.569 -0.475 RESID 116 (S): 1.487 -0.213 -2.146 -2.718 -2.832 0.677 RESID 117 (K): 4.064 -0.380 -5.090 -2.187 -2.839 0.387 RESID 118 (V): 10.645 -0.056 -1.890 -3.612 -4.729 0.380 RESID 119 (F): 7.573 -0.748 -1.351 -0.881 -6.015 1.089 RESID 120 (Q): -3.800 -0.567 -2.462 -2.439 -3.593 0.192 RESID 121 (G): 2.345 ----- -3.848 -4.375 ----- 0.191 RESID 122 (N): 0.169 -0.403 -5.887 -0.674 4.533 -0.017 RESID 123 (L): -4.129 -0.588 -3.592 -1.727 -0.216 0.337 RESID 124 (D): -0.666 0.915 -3.998 -5.630 -4.643 -0.310 RESID 125 (N): -10.160 -0.302 -5.280 -2.027 -3.968 0.227 RESID 126 (N): -4.631 0.288 0.968 -3.599 0.786 -0.034 RESID 127 (S): 7.050 -0.699 -1.472 0.142 -5.708 1.590 RESID 128 (H): 0.600 -0.585 -0.714 -2.113 -0.797 0.600 RESID 129 (K): 0.158 0.285 -2.743 -2.943 -3.470 -0.224 RESID 130 (K): 8.654 0.081 -3.470 -2.963 -2.827 1.139 RESID 131 (N): 1.691 0.045 -5.123 -2.721 0.266 0.265 RESID 132 (I): 0.183 0.186 -3.318 -5.564 -1.844 0.256 RESID 133 (F): 9.465 0.237 -1.842 -3.927 -1.618 0.215 RESID 134 (E): 3.766 0.031 -2.631 -1.460 -2.761 0.301 RESID 135 (K): -0.524 0.202 ----- -4.649 -2.935 -0.326 RESID 136 (P): ----- -0.755 -4.218 -1.588 -1.971 ----- RESID 137 (F): -1.958 0.392 -3.694 -7.762 -4.309 -1.131 RESID 138 (M): -1.666 0.276 -0.996 -5.694 -4.299 -0.310 RESID 139 (A): -0.276 0.132 -2.647 -2.446 -1.063 0.440 RESID 140 (R): -2.466 -0.023 -5.164 -2.000 -4.678 -1.382 RESID 141 (Y): -5.745 0.199 0.596 -4.529 -1.533 0.524 RESID 142 (V): -2.177 0.747 -1.444 -0.969 -0.997 0.430 RESID 143 (R): 2.676 1.263 -1.679 -3.264 -0.914 0.930 RESID 144 (V): -2.862 -1.047 -2.249 -0.278 -4.966 -0.009 RESID 145 (L): -0.480 -0.937 ----- -3.094 -7.793 -0.115 RESID 146 (P): ----- -0.393 -2.749 -1.895 -2.548 ----- RESID 147 (V): 3.456 -0.175 -4.215 -2.012 -2.936 0.099 RESID 148 (S): -5.342 -1.101 -1.405 -2.873 -1.419 -0.141 RESID 149 (W): -4.776 -0.183 -4.666 -1.666 -3.926 -0.129 RESID 150 (H): -0.436 -0.176 -2.322 -3.429 -4.552 0.331 RESID 151 (N): -0.683 -0.390 -2.083 -0.323 -3.889 -0.086 RESID 152 (R): 0.799 -0.419 -3.931 -2.971 -0.324 0.457 RESID 153 (I): -8.075 -0.769 -5.632 -3.277 -2.186 -2.054 RESID 154 (T): 3.544 0.364 -3.149 -3.380 0.009 -2.231 RESID 155 (L): 0.915 -1.583 -1.196 -1.958 2.583 0.343 RESID 156 (R): 0.755 -1.010 -1.401 -0.702 -0.080 -0.352 RESID 157 (L): -8.202 0.426 -3.025 -2.106 2.246 -1.038 RESID 158 (E): -5.948 -0.080 -3.754 -2.917 2.106 0.306 RESID 159 (L): 5.865 0.191 -3.989 -3.579 0.383 0.729 RESID 160 (L): -0.376 -0.453 -3.077 -4.027 -3.599 -0.901 RESID 161 (G): 0.017 ----- -3.563 0.221 ----- 0.613 RESID 162 (C): -3.993 0.289 -3.766 -5.784 10.907 0.131 RESID 163 (L): 4.940 0.255 -1.797 -3.585 -0.225 -0.083 DATA CS_STAT_INFO N RMS: 4.678 ppm Count: 148 Average Difference: -0.025 +/- 4.694 ppm DATA CS_STAT_INFO HA RMS: 0.522 ppm Count: 169 Average Difference: 0.108 +/- 0.512 ppm DATA CS_STAT_INFO C RMS: 3.207 ppm Count: 148 Average Difference: 2.861 +/- 1.454 ppm DATA CS_STAT_INFO CA RMS: 3.161 ppm Count: 155 Average Difference: 2.715 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 3.395 ppm Count: 141 Average Difference: 2.047 +/- 2.718 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 148 Average Difference: -0.073 +/- 0.726 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.349 -0.009 RESID 3 (S): C 172.158 172.158 174.603 -2.445 RESID 3 (S): CA 55.596 55.596 58.759 -3.163 RESID 3 (S): CB 61.140 61.140 63.656 -2.516 RESID 4 (G): N 110.700 110.700 110.261 0.439 RESID 4 (G): C 171.344 171.344 173.324 -1.980 RESID 4 (G): CA 42.540 42.540 45.210 -2.670 RESID 4 (G): H 8.419 8.419 8.237 0.182 RESID 5 (H): N 118.750 118.750 119.905 -1.155 RESID 5 (H): HA 4.496 4.496 4.618 -0.122 RESID 5 (H): C 173.122 173.122 176.208 -3.086 RESID 5 (H): CA 53.449 53.449 57.101 -3.652 RESID 5 (H): CB 27.900 27.900 30.558 -2.658 RESID 5 (H): H 8.310 8.310 8.474 -0.164 RESID 6 (G): N 110.625 110.625 108.335 2.290 RESID 6 (G): C 171.322 171.322 173.333 -2.011 RESID 6 (G): CA 42.572 42.572 44.504 -1.932 RESID 6 (G): H 8.414 8.414 8.272 0.142 RESID 7 (C): N 118.533 118.533 122.544 -4.011 RESID 7 (C): HA 4.569 4.569 5.124 -0.555 RESID 7 (C): C 171.313 171.313 174.818 -3.505 RESID 7 (C): CA 53.315 53.315 57.600 -4.285 RESID 7 (C): CB 42.748 42.748 30.082 12.666 RESID 7 (C): H 8.322 8.322 8.300 0.022 RESID 8 (S): N 118.750 118.750 113.551 5.199 RESID 8 (S): HA 4.120 4.120 4.095 0.025 RESID 8 (S): C 170.189 170.189 173.241 -3.052 RESID 8 (S): CA 54.031 54.031 59.355 -5.324 RESID 8 (S): CB 60.184 60.184 60.934 -0.750 RESID 8 (S): H 8.726 8.726 8.664 0.062 RESID 9 (E): N 122.438 122.438 121.141 1.297 RESID 9 (E): HA 4.389 4.389 4.794 -0.405 RESID 9 (E): CA 50.860 50.860 53.995 -3.135 RESID 9 (E): CB 27.660 27.660 30.199 -2.539 RESID 9 (E): H 8.372 8.372 8.494 -0.122 RESID 10 (P): HA 4.560 4.560 4.601 -0.041 RESID 10 (P): C 175.797 175.797 176.954 -1.157 RESID 10 (P): CA 59.984 59.984 65.240 -5.256 RESID 10 (P): CB 30.041 30.041 32.265 -2.224 RESID 11 (L): N 121.877 121.877 114.736 7.141 RESID 11 (L): HA 4.169 4.169 4.731 -0.562 RESID 11 (L): C 173.756 173.756 177.502 -3.746 RESID 11 (L): CA 52.713 52.713 55.638 -2.925 RESID 11 (L): CB 39.091 39.091 41.736 -2.645 RESID 11 (L): H 8.798 8.798 7.922 0.876 RESID 12 (G): N 102.751 102.751 106.060 -3.309 RESID 12 (G): C 172.634 172.634 175.863 -3.229 RESID 12 (G): CA 43.997 43.997 45.226 -1.229 RESID 12 (G): H 7.048 7.048 8.123 -1.075 RESID 13 (L): N 124.313 124.313 119.529 4.784 RESID 13 (L): HA 4.287 4.287 4.226 0.061 RESID 13 (L): C 177.327 177.327 177.115 0.212 RESID 13 (L): CA 54.623 54.623 56.139 -1.516 RESID 13 (L): CB 37.747 37.747 41.679 -3.932 RESID 13 (L): H 9.924 9.924 8.050 1.874 RESID 14 (K): N 122.116 122.116 119.910 2.206 RESID 14 (K): HA 3.884 3.884 4.279 -0.395 RESID 14 (K): C 175.020 175.020 176.968 -1.948 RESID 14 (K): CA 57.131 57.131 58.095 -0.964 RESID 14 (K): CB 30.178 30.178 32.855 -2.677 RESID 14 (K): H 9.345 9.345 7.902 1.443 RESID 15 (N): N 112.751 112.751 114.141 -1.390 RESID 15 (N): HA 4.491 4.491 4.749 -0.258 RESID 15 (N): C 172.704 172.704 173.738 -1.034 RESID 15 (N): CA 48.998 48.998 53.676 -4.678 RESID 15 (N): CB 34.622 34.622 38.678 -4.056 RESID 15 (N): H 8.443 8.443 8.425 0.018 RESID 16 (N): N 109.313 109.313 118.603 -9.290 RESID 16 (N): HA 4.188 4.188 5.080 -0.892 RESID 16 (N): C 171.562 171.562 174.262 -2.700 RESID 16 (N): CA 49.103 49.103 52.805 -3.702 RESID 16 (N): CB 34.622 34.622 40.656 -6.034 RESID 16 (N): H 7.294 7.294 7.884 -0.590 RESID 17 (T): N 112.438 112.438 114.149 -1.711 RESID 17 (T): HA 4.084 4.084 4.396 -0.312 RESID 17 (T): C 174.861 174.861 172.845 2.016 RESID 17 (T): CA 62.123 62.123 62.502 -0.379 RESID 17 (T): CB 66.498 66.498 69.255 -2.757 RESID 17 (T): H 8.265 8.265 8.244 0.021 RESID 18 (I): N 124.313 124.313 125.687 -1.374 RESID 18 (I): HA 4.187 4.187 4.337 -0.150 RESID 18 (I): CA 54.910 54.910 58.372 -3.462 RESID 18 (I): CB 34.970 34.970 36.947 -1.976 RESID 18 (I): H 7.719 7.719 8.203 -0.483 RESID 19 (P): HA 4.488 4.488 4.456 0.032 RESID 19 (P): C 174.187 174.187 175.899 -1.712 RESID 19 (P): CA 59.682 59.682 62.203 -2.521 RESID 19 (P): CB 30.300 30.300 32.293 -1.993 RESID 20 (D): N 120.875 120.875 115.644 5.231 RESID 20 (D): HA 4.014 4.014 4.370 -0.356 RESID 20 (D): C 175.085 175.085 174.284 0.801 RESID 20 (D): CA 55.248 55.248 53.276 1.972 RESID 20 (D): CB 37.747 37.747 39.939 -2.192 RESID 20 (D): H 8.634 8.634 7.955 0.678 RESID 21 (S): N 110.286 110.286 113.694 -3.408 RESID 21 (S): HA 4.066 4.066 3.952 0.114 RESID 21 (S): C 173.079 173.079 174.438 -1.359 RESID 21 (S): CA 57.230 57.230 57.017 0.213 RESID 21 (S): CB 59.603 59.603 62.507 -2.904 RESID 21 (S): H 8.031 8.031 7.756 0.275 RESID 22 (Q): N 119.938 119.938 117.508 2.430 RESID 22 (Q): HA 4.364 4.364 4.630 -0.266 RESID 22 (Q): C 172.098 172.098 175.586 -3.488 RESID 22 (Q): CA 53.998 53.998 56.491 -2.493 RESID 22 (Q): CB 26.110 26.110 29.468 -3.358 RESID 22 (Q): H 7.678 7.678 7.971 -0.293 RESID 23 (M): N 121.500 121.500 120.505 0.995 RESID 23 (M): HA 5.302 5.302 4.618 0.684 RESID 23 (M): C 170.918 170.918 175.120 -4.202 RESID 23 (M): CA 52.871 52.871 56.099 -3.228 RESID 23 (M): CB 31.500 31.500 34.309 -2.809 RESID 23 (M): H 7.883 7.883 7.607 0.276 RESID 24 (S): N 115.858 115.858 111.824 4.034 RESID 24 (S): HA 4.623 4.623 4.634 -0.011 RESID 24 (S): C 173.500 173.500 172.718 0.782 RESID 24 (S): CA 54.611 54.611 58.308 -3.697 RESID 24 (S): CB 63.620 63.620 64.525 -0.905 RESID 24 (S): H 9.217 9.217 8.176 1.041 RESID 25 (A): N 118.063 118.063 126.641 -8.578 RESID 25 (A): HA 4.480 4.480 4.855 -0.375 RESID 25 (A): C 173.750 173.750 177.749 -3.999 RESID 25 (A): CA 48.998 48.998 49.888 -0.890 RESID 25 (A): CB 22.121 22.121 21.366 0.755 RESID 25 (A): H 8.414 8.414 8.068 0.346 RESID 26 (S): N 115.209 115.209 114.604 0.605 RESID 26 (S): HA 5.650 5.650 4.211 1.439 RESID 26 (S): C 172.409 172.409 175.118 -2.709 RESID 26 (S): CA 57.180 57.180 61.105 -3.925 RESID 26 (S): CB 63.080 63.080 62.889 0.191 RESID 26 (S): H 7.323 7.323 8.501 -1.178 RESID 27 (S): N 112.444 112.444 111.605 0.839 RESID 27 (S): HA 4.492 4.492 4.486 0.006 RESID 27 (S): C 169.771 169.771 172.680 -2.909 RESID 27 (S): CA 55.860 55.860 58.878 -3.018 RESID 27 (S): CB 61.049 61.049 63.006 -1.957 RESID 27 (S): H 7.521 7.521 8.291 -0.770 RESID 28 (S): N 111.275 111.275 113.353 -2.078 RESID 28 (S): HA 5.231 5.231 4.168 1.063 RESID 28 (S): C 169.778 169.778 174.393 -4.615 RESID 28 (S): CA 55.940 55.940 59.107 -3.167 RESID 28 (S): CB 63.580 63.580 63.293 0.287 RESID 28 (S): H 8.603 8.603 7.682 0.921 RESID 29 (Y): N 126.113 126.113 123.202 2.911 RESID 29 (Y): HA 4.126 4.126 4.004 0.122 RESID 29 (Y): C 170.819 170.819 176.524 -5.705 RESID 29 (Y): CA 55.030 55.030 60.964 -5.934 RESID 29 (Y): CB 37.430 37.430 38.237 -0.807 RESID 29 (Y): H 8.348 8.348 8.003 0.345 RESID 30 (K): N 126.567 126.567 118.994 7.573 RESID 30 (K): HA 4.297 4.297 3.472 0.825 RESID 30 (K): CA 51.700 51.700 57.124 -5.425 RESID 30 (K): CB 30.900 30.900 32.662 -1.762 RESID 30 (K): H 7.681 7.681 7.905 -0.224 RESID 36 (A): HA 4.179 4.179 4.259 -0.080 RESID 36 (A): C 175.027 175.027 178.381 -3.354 RESID 36 (A): CA 50.873 50.873 52.249 -1.376 RESID 36 (A): CB 15.871 15.871 19.395 -3.524 RESID 37 (F): N 117.750 117.750 120.617 -2.867 RESID 37 (F): HA 4.683 4.683 3.922 0.761 RESID 37 (F): C 171.796 171.796 176.492 -4.696 RESID 37 (F): CA 52.425 52.425 59.550 -7.125 RESID 37 (F): CB 36.420 36.420 38.704 -2.284 RESID 37 (F): H 7.773 7.773 8.363 -0.590 RESID 38 (G): N 103.376 103.376 107.451 -4.075 RESID 38 (G): C 170.875 170.875 173.317 -2.442 RESID 38 (G): CA 42.122 42.122 44.888 -2.766 RESID 38 (G): H 6.889 6.889 7.968 -1.079 RESID 39 (W): N 120.563 120.563 122.268 -1.705 RESID 39 (W): HA 4.493 4.493 4.361 0.132 RESID 39 (W): CA 53.373 53.373 55.673 -2.300 RESID 39 (W): CB 27.747 27.747 29.660 -1.913 RESID 39 (W): H 8.014 8.014 7.964 0.050 RESID 41 (P): HA 4.095 4.095 4.552 -0.457 RESID 41 (P): C 175.123 175.123 176.382 -1.259 RESID 41 (P): CA 62.474 62.474 63.401 -0.927 RESID 41 (P): CB 28.530 28.530 32.174 -3.644 RESID 42 (H): N 107.438 107.438 111.746 -4.308 RESID 42 (H): HA 5.363 5.363 4.285 1.078 RESID 42 (H): C 172.797 172.797 174.837 -2.040 RESID 42 (H): CA 54.623 54.623 56.514 -1.891 RESID 42 (H): CB 26.496 26.496 27.308 -0.812 RESID 42 (H): H 7.095 7.095 8.455 -1.360 RESID 43 (L): N 119.077 119.077 119.240 -0.163 RESID 43 (L): HA 4.124 4.124 4.621 -0.497 RESID 43 (L): C 177.068 177.068 178.672 -1.604 RESID 43 (L): CA 51.500 51.500 55.216 -3.716 RESID 43 (L): CB 38.010 38.010 41.228 -3.218 RESID 43 (L): H 7.362 7.362 8.425 -1.063 RESID 44 (G): N 109.626 109.626 108.148 1.478 RESID 44 (G): C 171.943 171.943 173.607 -1.664 RESID 44 (G): CA 46.497 46.497 46.795 -0.298 RESID 44 (G): H 8.259 8.259 8.639 -0.380 RESID 45 (R): N 123.688 123.688 117.951 5.737 RESID 45 (R): HA 4.648 4.648 4.033 0.615 RESID 45 (R): C 172.685 172.685 176.660 -3.975 RESID 45 (R): CA 51.878 51.878 56.457 -4.579 RESID 45 (R): CB 31.146 31.146 30.773 0.374 RESID 45 (R): H 8.346 8.346 7.601 0.745 RESID 46 (L): N 125.010 125.010 115.380 9.630 RESID 46 (L): HA 3.546 3.546 4.469 -0.923 RESID 46 (L): C 172.320 172.320 176.693 -4.373 RESID 46 (L): CA 53.212 53.212 56.462 -3.250 RESID 46 (L): CB 41.790 41.790 41.999 -0.209 RESID 46 (L): H 7.469 7.469 8.463 -0.994 RESID 47 (D): N 119.625 119.625 120.308 -0.683 RESID 47 (D): HA 4.250 4.250 4.908 -0.658 RESID 47 (D): C 173.206 173.206 174.961 -1.755 RESID 47 (D): CA 53.373 53.373 52.706 0.667 RESID 47 (D): CB 36.496 36.496 40.050 -3.554 RESID 47 (D): H 10.297 10.297 8.131 2.166 RESID 48 (N): N 119.313 119.313 117.474 1.839 RESID 48 (N): HA 4.606 4.606 4.541 0.065 RESID 48 (N): C 173.770 173.770 176.072 -2.302 RESID 48 (N): CA 52.123 52.123 53.887 -1.764 RESID 48 (N): CB 34.622 34.622 38.691 -4.069 RESID 48 (N): H 8.217 8.217 8.367 -0.150 RESID 49 (Q): N 124.313 124.313 119.900 4.413 RESID 49 (Q): HA 4.638 4.638 4.293 0.345 RESID 49 (Q): C 172.453 172.453 176.450 -3.997 RESID 49 (Q): CA 51.498 51.498 56.947 -5.449 RESID 49 (Q): CB 28.997 28.997 28.962 0.035 RESID 49 (Q): H 8.295 8.295 8.558 -0.263 RESID 50 (G): N 108.063 108.063 108.660 -0.597 RESID 50 (G): C 169.975 169.975 174.492 -4.517 RESID 50 (G): CA 40.872 40.872 46.277 -5.405 RESID 50 (G): H 8.043 8.043 8.416 -0.373 RESID 51 (K): N 119.219 119.219 116.091 3.128 RESID 51 (K): HA 3.785 3.785 4.549 -0.764 RESID 51 (K): C 174.102 174.102 176.556 -2.454 RESID 51 (K): CA 56.329 56.329 56.311 0.018 RESID 51 (K): CB 29.670 29.670 32.214 -2.544 RESID 51 (K): H 8.073 8.073 7.913 0.160 RESID 52 (I): N 116.500 116.500 119.767 -3.267 RESID 52 (I): HA 2.700 2.700 3.805 -1.105 RESID 52 (I): C 173.399 173.399 175.820 -2.421 RESID 52 (I): CA 58.373 58.373 63.087 -4.713 RESID 52 (I): CB 33.997 33.997 37.975 -3.978 RESID 52 (I): H 7.254 7.254 8.092 -0.838 RESID 53 (N): N 124.000 124.000 113.022 10.978 RESID 53 (N): HA 4.414 4.414 4.565 -0.151 RESID 53 (N): C 167.748 167.748 173.595 -5.847 RESID 53 (N): CA 49.623 49.623 53.947 -4.324 RESID 53 (N): CB 35.247 35.247 36.474 -1.227 RESID 53 (N): H 7.006 7.006 8.386 -1.380 RESID 54 (A): N 115.563 115.563 117.928 -2.365 RESID 54 (A): HA 4.543 4.543 4.419 0.124 RESID 54 (A): C 171.262 171.262 175.211 -3.949 RESID 54 (A): CA 47.747 47.747 51.370 -3.623 RESID 54 (A): CB 20.871 20.871 22.149 -1.278 RESID 54 (A): H 6.848 6.848 7.432 -0.584 RESID 55 (W): N 116.500 116.500 123.406 -6.906 RESID 55 (W): HA 4.780 4.780 4.915 -0.135 RESID 55 (W): C 174.076 174.076 174.564 -0.488 RESID 55 (W): CA 53.373 53.373 57.284 -3.911 RESID 55 (W): CB 26.496 26.496 31.089 -4.593 RESID 55 (W): H 7.579 7.579 8.605 -1.026 RESID 56 (T): N 124.938 124.938 121.914 3.024 RESID 56 (T): HA 4.751 4.751 4.941 -0.190 RESID 56 (T): C 169.682 169.682 173.527 -3.845 RESID 56 (T): CA 56.498 56.498 59.502 -3.004 RESID 56 (T): CB 69.624 69.624 71.167 -1.543 RESID 56 (T): H 7.493 7.493 7.826 -0.333 RESID 57 (A): N 126.813 126.813 123.080 3.733 RESID 57 (A): HA 3.680 3.680 4.155 -0.475 RESID 57 (A): C 175.139 175.139 176.794 -1.655 RESID 57 (A): CA 48.373 48.373 50.021 -1.648 RESID 57 (A): CB 16.496 16.496 20.047 -3.551 RESID 57 (A): H 6.501 6.501 7.834 -1.333 RESID 58 (Q): N 121.188 121.188 118.560 2.628 RESID 58 (Q): HA 4.639 4.639 4.210 0.429 RESID 58 (Q): C 172.093 172.093 177.581 -5.488 RESID 58 (Q): CA 56.720 56.720 58.723 -2.003 RESID 58 (Q): CB 26.140 26.140 29.292 -3.152 RESID 58 (Q): H 8.608 8.608 8.683 -0.075 RESID 59 (S): N 109.483 109.483 113.810 -4.327 RESID 59 (S): HA 4.285 4.285 4.276 0.009 RESID 59 (S): C 171.207 171.207 173.183 -1.976 RESID 59 (S): CA 52.930 52.930 58.855 -5.925 RESID 59 (S): CB 63.130 63.130 63.188 -0.058 RESID 59 (S): H 6.743 6.743 8.076 -1.333 RESID 60 (N): N 119.313 119.313 115.534 3.779 RESID 60 (N): HA 3.983 3.983 4.103 -0.120 RESID 60 (N): C 170.818 170.818 174.386 -3.568 RESID 60 (N): CA 47.747 47.747 53.784 -6.037 RESID 60 (N): CB 33.997 33.997 35.899 -1.902 RESID 60 (N): H 8.145 8.145 7.894 0.251 RESID 61 (S): N 117.331 117.331 113.580 3.751 RESID 61 (S): HA 4.581 4.581 4.627 -0.046 RESID 61 (S): C 169.688 169.688 174.067 -4.379 RESID 61 (S): CA 54.030 54.030 57.295 -3.265 RESID 61 (S): CB 62.306 62.306 63.840 -1.534 RESID 61 (S): H 6.349 6.349 8.304 -1.955 RESID 62 (A): N 123.063 123.063 124.203 -1.140 RESID 62 (A): HA 4.625 4.625 3.829 0.796 RESID 62 (A): C 175.129 175.129 176.978 -1.849 RESID 62 (A): CA 50.248 50.248 54.696 -4.448 RESID 62 (A): CB 15.871 15.871 16.579 -0.708 RESID 62 (A): H 8.812 8.812 7.921 0.891 RESID 63 (K): N 117.895 117.895 120.287 -2.392 RESID 63 (K): HA 4.467 4.467 4.085 0.382 RESID 63 (K): C 173.977 173.977 177.365 -3.388 RESID 63 (K): CA 53.351 53.351 57.978 -4.627 RESID 63 (K): CB 29.777 29.777 32.479 -2.702 RESID 63 (K): H 8.107 8.107 8.064 0.043 RESID 64 (E): N 119.625 119.625 119.456 0.169 RESID 64 (E): HA 4.350 4.350 3.682 0.668 RESID 64 (E): CA 52.410 52.410 57.124 -4.714 RESID 64 (E): CB 27.230 27.230 29.875 -2.645 RESID 64 (E): H 7.389 7.389 8.047 -0.658 RESID 65 (W): N 111.188 111.188 115.182 -3.994 RESID 65 (W): HA 5.004 5.004 4.922 0.082 RESID 65 (W): C 169.955 169.955 173.629 -3.674 RESID 65 (W): CA 53.373 53.373 55.244 -1.871 RESID 65 (W): CB 28.372 28.372 30.780 -2.408 RESID 65 (W): H 8.747 8.747 7.766 0.981 RESID 66 (L): N 119.000 119.000 122.204 -3.204 RESID 66 (L): HA 4.184 4.184 4.636 -0.452 RESID 66 (L): C 171.627 171.627 174.483 -2.856 RESID 66 (L): CA 50.880 50.880 53.197 -2.317 RESID 66 (L): CB 42.040 42.040 45.076 -3.036 RESID 66 (L): H 7.322 7.322 8.811 -1.489 RESID 67 (Q): N 126.813 126.813 124.428 2.385 RESID 67 (Q): HA 5.473 5.473 4.966 0.507 RESID 67 (Q): C 170.955 170.955 174.355 -3.400 RESID 67 (Q): CA 51.498 51.498 54.034 -2.536 RESID 67 (Q): CB 31.450 31.450 32.530 -1.080 RESID 67 (Q): H 9.649 9.649 8.715 0.934 RESID 68 (V): N 123.688 123.688 121.872 1.816 RESID 68 (V): HA 4.553 4.553 4.700 -0.147 RESID 68 (V): C 171.409 171.409 174.561 -3.152 RESID 68 (V): CA 58.373 58.373 60.865 -2.493 RESID 68 (V): CB 33.372 33.372 31.939 1.433 RESID 68 (V): H 9.274 9.274 9.232 0.042 RESID 69 (D): N 125.563 125.563 128.122 -2.559 RESID 69 (D): HA 4.728 4.728 4.929 -0.201 RESID 69 (D): C 173.626 173.626 175.566 -1.940 RESID 69 (D): CA 49.523 49.523 55.424 -5.901 RESID 69 (D): CB 39.057 39.057 41.850 -2.793 RESID 69 (D): H 8.697 8.697 8.697 -0.000 RESID 70 (L): N 124.313 124.313 125.779 -1.466 RESID 70 (L): HA 3.995 3.995 4.291 -0.296 RESID 70 (L): C 176.284 176.284 178.386 -2.102 RESID 70 (L): CA 53.360 53.360 56.260 -2.900 RESID 70 (L): CB 38.995 38.995 42.851 -3.856 RESID 70 (L): H 9.392 9.392 8.484 0.908 RESID 71 (G): N 111.501 111.501 105.832 5.669 RESID 71 (G): C 169.373 169.373 175.133 -5.760 RESID 71 (G): CA 42.747 42.747 46.324 -3.576 RESID 71 (G): H 9.004 9.004 8.086 0.918 RESID 72 (T): N 112.126 112.126 113.200 -1.074 RESID 72 (T): HA 4.165 4.165 4.349 -0.184 RESID 72 (T): C 168.700 168.700 173.748 -5.048 RESID 72 (T): CA 56.498 56.498 61.000 -4.502 RESID 72 (T): CB 66.498 66.498 69.378 -2.880 RESID 72 (T): H 7.314 7.314 7.818 -0.504 RESID 73 (Q): N 120.250 120.250 120.178 0.072 RESID 73 (Q): HA 3.844 3.844 4.144 -0.300 RESID 73 (Q): C 172.891 172.891 174.955 -2.064 RESID 73 (Q): CA 53.998 53.998 56.960 -2.962 RESID 73 (Q): CB 26.496 26.496 27.610 -1.114 RESID 73 (Q): H 7.837 7.837 8.333 -0.496 RESID 74 (R): N 124.313 124.313 121.429 2.884 RESID 74 (R): HA 4.627 4.627 4.773 -0.146 RESID 74 (R): C 171.255 171.255 174.420 -3.165 RESID 74 (R): CA 50.248 50.248 53.850 -3.602 RESID 74 (R): CB 30.872 30.872 33.848 -2.976 RESID 74 (R): H 8.445 8.445 8.281 0.164 RESID 75 (Q): N 121.188 121.188 121.932 -0.744 RESID 75 (Q): HA 4.643 4.643 4.694 -0.051 RESID 75 (Q): C 171.250 171.250 175.869 -4.619 RESID 75 (Q): CA 53.141 53.141 55.417 -2.276 RESID 75 (Q): CB 26.549 26.549 29.271 -2.722 RESID 75 (Q): H 8.554 8.554 8.650 -0.096 RESID 76 (V): N 130.250 130.250 122.443 7.807 RESID 76 (V): HA 4.254 4.254 4.344 -0.090 RESID 76 (V): C 172.746 172.746 175.375 -2.629 RESID 76 (V): CA 60.248 60.248 60.979 -0.731 RESID 76 (V): CB 28.997 28.997 32.715 -3.718 RESID 76 (V): H 8.880 8.880 8.824 0.056 RESID 77 (T): N 113.376 113.376 117.994 -4.618 RESID 77 (T): HA 4.386 4.386 4.641 -0.255 RESID 77 (T): C 172.844 172.844 173.306 -0.462 RESID 77 (T): CA 58.373 58.373 61.969 -3.596 RESID 77 (T): CB 67.748 67.748 69.496 -1.748 RESID 77 (T): H 9.274 9.274 9.176 0.098 RESID 78 (G): N 110.563 110.563 108.559 2.004 RESID 78 (G): C 168.437 168.437 171.697 -3.260 RESID 78 (G): CA 43.372 43.372 45.753 -2.381 RESID 78 (G): H 7.637 7.637 7.661 -0.024 RESID 79 (I): N 117.729 117.729 115.470 2.259 RESID 79 (I): HA 4.807 4.807 5.180 -0.373 RESID 79 (I): C 168.322 168.322 173.088 -4.766 RESID 79 (I): CA 56.969 56.969 59.711 -2.742 RESID 79 (I): CB 39.529 39.529 42.709 -3.180 RESID 79 (I): H 8.401 8.401 8.509 -0.108 RESID 80 (I): N 124.625 124.625 122.157 2.468 RESID 80 (I): HA 5.065 5.065 5.009 0.056 RESID 80 (I): C 172.553 172.553 173.645 -1.092 RESID 80 (I): CA 57.123 57.123 59.150 -2.027 RESID 80 (I): CB 38.372 38.372 42.482 -4.110 RESID 80 (I): H 8.599 8.599 8.969 -0.370 RESID 81 (T): N 112.126 112.126 123.397 -11.271 RESID 81 (T): HA 5.563 5.563 5.550 0.013 RESID 81 (T): C 171.547 171.547 172.428 -0.881 RESID 81 (T): CA 57.123 57.123 59.514 -2.391 RESID 81 (T): CB 70.249 70.249 71.129 -0.880 RESID 81 (T): H 8.116 8.116 8.667 -0.551 RESID 82 (Q): N 124.313 124.313 124.990 -0.677 RESID 82 (Q): HA 4.738 4.738 4.717 0.021 RESID 82 (Q): C 173.459 173.459 173.473 -0.014 RESID 82 (Q): CA 51.840 51.840 54.857 -3.017 RESID 82 (Q): CB 33.430 33.430 32.911 0.519 RESID 82 (Q): H 8.833 8.833 8.514 0.319 RESID 83 (G): N 112.703 112.703 110.111 2.592 RESID 83 (G): C 170.042 170.042 172.749 -2.707 RESID 83 (G): CA 41.939 41.939 44.040 -2.101 RESID 83 (G): H 8.898 8.898 8.418 0.480 RESID 84 (A): N 119.938 119.938 120.955 -1.017 RESID 84 (A): HA 4.619 4.619 4.769 -0.150 RESID 84 (A): C 171.587 171.587 174.942 -3.355 RESID 84 (A): CA 50.248 50.248 50.875 -0.627 RESID 84 (A): CB 18.371 18.371 22.127 -3.756 RESID 84 (A): H 9.176 9.176 8.294 0.882 RESID 85 (R): N 118.063 118.063 118.287 -0.224 RESID 85 (R): HA 5.149 5.149 4.608 0.541 RESID 85 (R): C 171.346 171.346 175.182 -3.836 RESID 85 (R): CA 52.123 52.123 55.061 -2.938 RESID 85 (R): CB 31.497 31.497 32.753 -1.256 RESID 85 (R): H 8.219 8.219 8.311 -0.092 RESID 86 (D): N 123.688 123.688 118.024 5.664 RESID 86 (D): HA 4.930 4.930 4.588 0.342 RESID 86 (D): C 173.298 173.298 175.563 -2.265 RESID 86 (D): CA 50.248 50.248 55.529 -5.281 RESID 86 (D): CB 39.622 39.622 41.795 -2.173 RESID 86 (D): H 8.325 8.325 8.617 -0.292 RESID 87 (F): N 125.563 125.563 111.575 13.988 RESID 87 (F): HA 3.917 3.917 4.608 -0.691 RESID 87 (F): C 172.922 172.922 174.858 -1.936 RESID 87 (F): CA 57.123 57.123 58.149 -1.026 RESID 87 (F): CB 33.997 33.997 38.788 -4.792 RESID 87 (F): H 8.835 8.835 7.437 1.398 RESID 88 (G): N 104.822 104.822 106.586 -1.764 RESID 88 (G): C 168.629 168.629 174.868 -6.239 RESID 88 (G): CA 42.480 42.480 45.626 -3.146 RESID 88 (G): H 8.333 8.333 7.644 0.689 RESID 89 (H): N 119.318 119.318 122.527 -3.209 RESID 89 (H): HA 4.684 4.684 4.638 0.046 RESID 89 (H): C 171.863 171.863 174.120 -2.257 RESID 89 (H): CA 52.883 52.883 53.476 -0.593 RESID 89 (H): CB 27.840 27.840 27.734 0.106 RESID 89 (H): H 8.020 8.020 8.286 -0.266 RESID 90 (I): N 119.318 119.318 120.891 -1.573 RESID 90 (I): HA 3.883 3.883 3.597 0.286 RESID 90 (I): C 172.641 172.641 175.675 -3.034 RESID 90 (I): CA 60.214 60.214 63.500 -3.286 RESID 90 (I): CB 35.531 35.531 37.318 -1.787 RESID 90 (I): H 9.123 9.123 7.465 1.658 RESID 91 (Q): N 126.188 126.188 124.905 1.283 RESID 91 (Q): HA 5.230 5.230 5.068 0.162 RESID 91 (Q): C 170.761 170.761 174.868 -4.107 RESID 91 (Q): CA 51.251 51.251 54.478 -3.227 RESID 91 (Q): CB 29.010 29.010 31.782 -2.772 RESID 91 (Q): H 8.569 8.569 8.154 0.415 RESID 92 (Y): N 114.001 114.001 119.866 -5.865 RESID 92 (Y): HA 5.207 5.207 4.778 0.429 RESID 92 (Y): C 170.556 170.556 173.521 -2.965 RESID 92 (Y): CA 53.998 53.998 58.088 -4.090 RESID 92 (Y): CB 35.872 35.872 41.821 -5.949 RESID 92 (Y): H 7.808 7.808 8.773 -0.965 RESID 93 (V): N 121.500 121.500 124.763 -3.263 RESID 93 (V): HA 4.291 4.291 4.435 -0.144 RESID 93 (V): C 171.985 171.985 174.385 -2.400 RESID 93 (V): CA 61.498 61.498 61.624 -0.126 RESID 93 (V): CB 29.622 29.622 33.255 -3.633 RESID 93 (V): H 10.249 10.249 8.392 1.857 RESID 94 (A): N 133.375 133.375 127.495 5.880 RESID 94 (A): HA 5.049 5.049 4.565 0.484 RESID 94 (A): C 176.128 176.128 177.406 -1.278 RESID 94 (A): CA 49.623 49.623 51.601 -1.978 RESID 94 (A): CB 17.121 17.121 20.850 -3.729 RESID 94 (A): H 9.007 9.007 8.906 0.101 RESID 95 (S): N 113.404 113.404 117.969 -4.565 RESID 95 (S): HA 5.243 5.243 4.906 0.337 RESID 95 (S): C 170.956 170.956 173.180 -2.224 RESID 95 (S): CA 55.936 55.936 59.185 -3.249 RESID 95 (S): CB 61.880 61.880 63.574 -1.694 RESID 95 (S): H 8.130 8.130 7.964 0.166 RESID 96 (Y): N 117.750 117.750 126.300 -8.550 RESID 96 (Y): HA 5.427 5.427 4.903 0.524 RESID 96 (Y): C 169.423 169.423 173.790 -4.367 RESID 96 (Y): CA 54.735 54.735 57.490 -2.755 RESID 96 (Y): CB 37.570 37.570 43.919 -6.349 RESID 96 (Y): H 8.421 8.421 9.503 -1.082 RESID 97 (K): N 119.641 119.641 123.765 -4.124 RESID 97 (K): HA 5.311 5.311 4.749 0.562 RESID 97 (K): C 172.713 172.713 175.083 -2.370 RESID 97 (K): CA 52.245 52.245 54.740 -2.495 RESID 97 (K): CB 34.100 34.100 33.024 1.076 RESID 97 (K): H 9.256 9.256 8.711 0.545 RESID 98 (V): N 121.813 121.813 126.379 -4.566 RESID 98 (V): HA 5.063 5.063 3.924 1.139 RESID 98 (V): C 170.680 170.680 174.378 -3.698 RESID 98 (V): CA 58.998 58.998 62.840 -3.842 RESID 98 (V): CB 32.747 32.747 31.569 1.178 RESID 98 (V): H 9.971 9.971 8.575 1.397 RESID 99 (A): N 126.813 126.813 130.083 -3.270 RESID 99 (A): HA 5.654 5.654 5.232 0.422 RESID 99 (A): C 173.000 173.000 175.849 -2.849 RESID 99 (A): CA 46.497 46.497 49.754 -3.257 RESID 99 (A): CB 21.496 21.496 22.443 -0.947 RESID 99 (A): H 9.149 9.149 8.642 0.507 RESID 100 (H): N 116.813 116.813 120.341 -3.528 RESID 100 (H): HA 5.894 5.894 4.651 1.243 RESID 100 (H): C 170.442 170.442 173.606 -3.164 RESID 100 (H): CA 51.498 51.498 54.548 -3.050 RESID 100 (H): CB 30.872 30.872 34.066 -3.194 RESID 100 (H): H 9.177 9.177 8.804 0.373 RESID 101 (S): N 112.837 112.837 118.648 -5.811 RESID 101 (S): HA 4.716 4.716 5.069 -0.353 RESID 101 (S): C 171.390 171.390 174.088 -2.698 RESID 101 (S): CA 54.580 54.580 56.949 -2.369 RESID 101 (S): CB 61.560 61.560 65.111 -3.551 RESID 101 (S): H 8.715 8.715 8.422 0.293 RESID 102 (D): N 126.188 126.188 125.923 0.265 RESID 102 (D): HA 5.124 5.124 4.450 0.674 RESID 102 (D): C 173.389 173.389 176.144 -2.755 RESID 102 (D): CA 52.941 52.941 56.310 -3.369 RESID 102 (D): CB 39.625 39.625 40.856 -1.231 RESID 102 (D): H 9.113 9.113 8.827 0.286 RESID 103 (D): N 117.555 117.555 119.582 -2.027 RESID 103 (D): HA 4.685 4.685 4.674 0.011 RESID 103 (D): C 174.017 174.017 176.546 -2.529 RESID 103 (D): CA 50.520 50.520 54.643 -4.123 RESID 103 (D): CB 39.240 39.240 41.331 -2.091 RESID 103 (D): H 7.977 7.977 8.195 -0.218 RESID 104 (G): N 112.126 112.126 107.175 4.951 RESID 104 (G): C 169.676 169.676 175.339 -5.663 RESID 104 (G): CA 41.497 41.497 45.604 -4.107 RESID 104 (G): H 8.199 8.199 8.274 -0.075 RESID 105 (V): N 121.188 121.188 116.702 4.486 RESID 105 (V): HA 3.783 3.783 4.230 -0.447 RESID 105 (V): C 172.402 172.402 175.023 -2.621 RESID 105 (V): CA 60.873 60.873 63.326 -2.453 RESID 105 (V): CB 31.497 31.497 31.896 -0.399 RESID 105 (V): H 7.968 7.968 8.001 -0.033 RESID 106 (Q): N 120.875 120.875 119.508 1.367 RESID 106 (Q): HA 4.382 4.382 4.069 0.313 RESID 106 (Q): C 173.365 173.365 174.637 -1.272 RESID 106 (Q): CA 51.797 51.797 55.441 -3.644 RESID 106 (Q): CB 26.496 26.496 29.521 -3.026 RESID 106 (Q): H 8.891 8.891 7.826 1.065 RESID 107 (W): N 128.688 128.688 123.623 5.065 RESID 107 (W): HA 4.392 4.392 5.014 -0.622 RESID 107 (W): C 172.642 172.642 176.272 -3.630 RESID 107 (W): CA 54.623 54.623 54.089 0.534 RESID 107 (W): CB 28.997 28.997 29.022 -0.025 RESID 107 (W): H 8.938 8.938 8.241 0.697 RESID 108 (T): N 121.500 121.500 121.915 -0.415 RESID 108 (T): HA 4.200 4.200 4.413 -0.213 RESID 108 (T): C 170.541 170.541 174.176 -3.635 RESID 108 (T): CA 58.998 58.998 63.452 -4.454 RESID 108 (T): CB 67.748 67.748 68.162 -0.414 RESID 108 (T): H 8.967 8.967 9.076 -0.109 RESID 109 (V): N 128.063 128.063 123.898 4.165 RESID 109 (V): HA 4.163 4.163 4.568 -0.405 RESID 109 (V): C 173.011 173.011 175.676 -2.665 RESID 109 (V): CA 59.623 59.623 59.077 0.546 RESID 109 (V): CB 28.997 28.997 33.572 -4.575 RESID 109 (V): H 8.720 8.720 7.751 0.969 RESID 110 (Y): N 129.625 129.625 121.133 8.492 RESID 110 (Y): HA 4.134 4.134 4.683 -0.549 RESID 110 (Y): C 172.043 172.043 174.866 -2.823 RESID 110 (Y): CA 57.742 57.742 56.016 1.726 RESID 110 (Y): CB 36.040 36.040 36.206 -0.166 RESID 110 (Y): H 9.250 9.250 8.585 0.665 RESID 111 (E): N 128.688 128.688 121.417 7.271 RESID 111 (E): HA 4.582 4.582 4.619 -0.037 RESID 111 (E): C 171.799 171.799 176.287 -4.488 RESID 111 (E): CA 51.498 51.498 55.555 -4.057 RESID 111 (E): CB 30.872 30.872 30.870 0.002 RESID 111 (E): H 7.531 7.531 7.742 -0.211 RESID 112 (E): N 116.640 116.640 120.851 -4.211 RESID 112 (E): HA 4.231 4.231 4.421 -0.190 RESID 112 (E): C 173.234 173.234 177.128 -3.894 RESID 112 (E): CA 53.373 53.373 57.260 -3.887 RESID 112 (E): CB 31.497 31.497 30.573 0.924 RESID 112 (E): H 8.032 8.032 8.863 -0.831 RESID 113 (Q): N 120.026 120.026 115.964 4.062 RESID 113 (Q): HA 3.805 3.805 4.533 -0.728 RESID 113 (Q): C 173.764 173.764 175.359 -1.595 RESID 113 (Q): CA 53.756 53.756 55.750 -1.994 RESID 113 (Q): CB 23.750 23.750 30.062 -6.312 RESID 113 (Q): H 9.371 9.371 7.827 1.544 RESID 114 (G): N 104.938 104.938 109.301 -4.363 RESID 114 (G): C 171.267 171.267 174.815 -3.548 RESID 114 (G): CA 42.747 42.747 45.133 -2.386 RESID 114 (G): H 8.749 8.749 8.086 0.663 RESID 115 (S): N 113.391 113.391 116.511 -3.120 RESID 115 (S): HA 4.689 4.689 4.488 0.201 RESID 115 (S): C 170.661 170.661 174.234 -3.573 RESID 115 (S): CA 53.998 53.998 58.821 -4.823 RESID 115 (S): CB 62.940 62.940 63.538 -0.599 RESID 115 (S): H 7.480 7.480 8.214 -0.734 RESID 116 (S): N 118.362 118.362 114.856 3.506 RESID 116 (S): HA 4.127 4.127 4.297 -0.170 RESID 116 (S): C 171.149 171.149 173.255 -2.106 RESID 116 (S): CA 56.520 56.520 58.937 -2.417 RESID 116 (S): CB 60.320 60.320 62.559 -2.239 RESID 116 (S): H 8.617 8.617 8.097 0.520 RESID 117 (K): N 127.630 127.630 124.956 2.674 RESID 117 (K): HA 4.115 4.115 4.461 -0.346 RESID 117 (K): C 171.604 171.604 176.414 -4.810 RESID 117 (K): CA 52.780 52.780 55.547 -2.767 RESID 117 (K): CB 31.100 31.100 33.772 -2.672 RESID 117 (K): H 8.393 8.393 7.971 0.422 RESID 118 (V): N 128.063 128.063 121.793 6.270 RESID 118 (V): HA 4.031 4.031 4.300 -0.269 RESID 118 (V): C 173.267 173.267 175.525 -2.258 RESID 118 (V): CA 58.998 58.998 61.533 -2.535 RESID 118 (V): CB 27.747 27.747 32.266 -4.519 RESID 118 (V): H 8.486 8.486 8.324 0.162 RESID 119 (F): N 128.375 128.375 122.857 5.518 RESID 119 (F): HA 3.955 3.955 4.834 -0.879 RESID 119 (F): C 173.331 173.331 174.757 -1.426 RESID 119 (F): CA 55.873 55.873 57.118 -1.245 RESID 119 (F): CB 36.497 36.497 41.459 -4.962 RESID 119 (F): H 9.197 9.197 8.876 0.321 RESID 120 (Q): N 119.938 119.938 123.539 -3.601 RESID 120 (Q): HA 3.980 3.980 4.773 -0.793 RESID 120 (Q): C 172.287 172.287 174.514 -2.227 RESID 120 (Q): CA 53.373 53.373 54.647 -1.274 RESID 120 (Q): CB 25.871 25.871 31.078 -5.207 RESID 120 (Q): H 8.798 8.798 8.466 0.332 RESID 121 (G): N 112.751 112.751 110.038 2.713 RESID 121 (G): C 169.807 169.807 173.351 -3.544 RESID 121 (G): CA 40.872 40.872 44.364 -3.492 RESID 121 (G): H 7.969 7.969 8.389 -0.420 RESID 122 (N): N 119.938 119.938 117.223 2.715 RESID 122 (N): HA 4.297 4.297 5.035 -0.738 RESID 122 (N): C 169.146 169.146 174.669 -5.523 RESID 122 (N): CA 53.373 53.373 51.956 1.417 RESID 122 (N): CB 40.872 40.872 41.235 -0.363 RESID 122 (N): H 8.279 8.279 8.625 -0.346 RESID 123 (L): N 114.313 114.313 119.494 -5.181 RESID 123 (L): HA 3.848 3.848 4.633 -0.785 RESID 123 (L): C 172.092 172.092 175.285 -3.193 RESID 123 (L): CA 51.498 51.498 54.572 -3.074 RESID 123 (L): CB 41.497 41.497 41.890 -0.393 RESID 123 (L): H 8.416 8.416 8.501 -0.085 RESID 124 (D): N 115.563 115.563 119.235 -3.672 RESID 124 (D): HA 3.976 3.976 4.832 -0.856 RESID 124 (D): C 171.626 171.626 175.704 -4.078 RESID 124 (D): CA 50.040 50.040 53.325 -3.285 RESID 124 (D): CB 37.480 37.480 44.344 -6.864 RESID 124 (D): H 6.768 6.768 7.835 -1.067 RESID 125 (N): N 106.813 106.813 119.853 -13.040 RESID 125 (N): HA 4.503 4.503 4.194 0.309 RESID 125 (N): C 170.395 170.395 175.541 -5.146 RESID 125 (N): CA 52.123 52.123 55.045 -2.922 RESID 125 (N): CB 35.247 35.247 38.958 -3.711 RESID 125 (N): H 8.638 8.638 8.752 -0.114 RESID 126 (N): N 113.376 113.376 117.729 -4.353 RESID 126 (N): HA 5.091 5.091 4.567 0.524 RESID 126 (N): C 174.859 174.859 174.542 0.317 RESID 126 (N): CA 50.248 50.248 54.875 -4.627 RESID 126 (N): CB 39.622 39.622 38.459 1.163 RESID 126 (N): H 7.781 7.781 8.353 -0.572 RESID 127 (S): N 121.403 121.403 114.800 6.603 RESID 127 (S): HA 3.972 3.972 4.515 -0.543 RESID 127 (S): C 171.620 171.620 173.873 -2.253 RESID 127 (S): CA 57.630 57.630 58.456 -0.826 RESID 127 (S): CB 58.515 58.515 63.652 -5.137 RESID 127 (S): H 9.296 9.296 7.761 1.535 RESID 128 (H): N 123.065 123.065 124.344 -1.279 RESID 128 (H): HA 4.528 4.528 4.766 -0.238 RESID 128 (H): C 173.986 173.986 175.150 -1.164 RESID 128 (H): CA 52.123 52.123 54.474 -2.351 RESID 128 (H): CB 29.622 29.622 30.396 -0.774 RESID 128 (H): H 9.011 9.011 8.833 0.178 RESID 129 (K): N 122.465 122.465 122.134 0.331 RESID 129 (K): HA 4.717 4.717 4.380 0.337 RESID 129 (K): C 171.766 171.766 174.637 -2.871 RESID 129 (K): CA 52.172 52.172 55.039 -2.867 RESID 129 (K): CB 31.037 31.037 33.945 -2.908 RESID 129 (K): H 8.282 8.282 8.589 -0.307 RESID 130 (K): N 134.203 134.203 128.015 6.188 RESID 130 (K): HA 5.071 5.071 4.659 0.412 RESID 130 (K): C 172.047 172.047 175.551 -3.504 RESID 130 (K): CA 51.820 51.820 55.629 -3.809 RESID 130 (K): CB 31.150 31.150 33.141 -1.991 RESID 130 (K): H 9.318 9.318 8.262 1.056 RESID 131 (N): N 124.625 124.625 125.883 -1.258 RESID 131 (N): HA 5.062 5.062 4.829 0.233 RESID 131 (N): C 169.738 169.738 175.239 -5.501 RESID 131 (N): CA 49.623 49.623 51.956 -2.333 RESID 131 (N): CB 40.247 40.247 39.430 0.817 RESID 131 (N): H 9.109 9.109 8.707 0.402 RESID 132 (I): N 120.250 120.250 122.186 -1.936 RESID 132 (I): HA 4.181 4.181 3.710 0.471 RESID 132 (I): C 173.527 173.527 176.199 -2.672 RESID 132 (I): CA 55.873 55.873 62.577 -6.704 RESID 132 (I): CB 36.497 36.497 38.835 -2.338 RESID 132 (I): H 8.528 8.528 8.473 0.055 RESID 133 (F): N 126.500 126.500 120.222 6.278 RESID 133 (F): HA 4.747 4.747 4.186 0.561 RESID 133 (F): C 173.046 173.046 176.633 -3.587 RESID 133 (F): CA 52.748 52.748 60.558 -7.810 RESID 133 (F): CB 34.622 34.622 38.604 -3.982 RESID 133 (F): H 7.928 7.928 8.394 -0.466 RESID 134 (E): N 125.250 125.250 116.559 8.691 RESID 134 (E): HA 4.067 4.067 3.834 0.233 RESID 134 (E): C 174.143 174.143 176.523 -2.380 RESID 134 (E): CA 56.498 56.498 58.601 -2.103 RESID 134 (E): CB 27.121 27.121 28.774 -1.653 RESID 134 (E): H 8.537 8.537 7.786 0.751 RESID 135 (K): N 116.343 116.343 120.052 -3.709 RESID 135 (K): HA 4.872 4.872 4.811 0.061 RESID 135 (K): CA 50.045 50.045 54.212 -4.167 RESID 135 (K): CB 30.255 30.255 33.950 -3.695 RESID 135 (K): H 7.819 7.819 8.157 -0.338 RESID 136 (P): HA 4.279 4.279 4.753 -0.474 RESID 136 (P): C 172.119 172.119 175.857 -3.738 RESID 136 (P): CA 61.117 61.117 62.793 -1.676 RESID 136 (P): CB 30.550 30.550 32.314 -1.764 RESID 137 (F): N 115.563 115.563 120.643 -5.080 RESID 137 (F): HA 5.053 5.053 4.477 0.576 RESID 137 (F): C 170.026 170.026 174.030 -4.004 RESID 137 (F): CA 50.248 50.248 57.299 -7.051 RESID 137 (F): CB 38.372 38.372 41.863 -3.491 RESID 137 (F): H 6.978 6.978 8.067 -1.089 RESID 138 (M): N 118.375 118.375 118.984 -0.609 RESID 138 (M): HA 5.435 5.435 4.572 0.863 RESID 138 (M): C 173.738 173.738 174.881 -1.143 RESID 138 (M): CA 49.623 49.623 56.265 -6.642 RESID 138 (M): CB 29.160 29.160 32.068 -2.908 RESID 138 (M): H 8.373 8.373 8.725 -0.351 RESID 139 (A): N 124.000 124.000 127.079 -3.079 RESID 139 (A): HA 4.902 4.902 4.660 0.242 RESID 139 (A): C 172.524 172.524 175.185 -2.661 RESID 139 (A): CA 49.623 49.623 51.469 -1.846 RESID 139 (A): CB 21.496 21.496 22.907 -1.411 RESID 139 (A): H 9.138 9.138 8.822 0.316 RESID 140 (R): N 118.375 118.375 120.684 -2.309 RESID 140 (R): HA 4.793 4.793 4.872 -0.079 RESID 140 (R): C 169.878 169.878 175.196 -5.318 RESID 140 (R): CA 53.935 53.935 55.722 -1.787 RESID 140 (R): CB 29.432 29.432 34.549 -5.117 RESID 140 (R): H 7.584 7.584 8.638 -1.054 RESID 141 (Y): N 114.631 114.631 118.046 -3.415 RESID 141 (Y): HA 5.770 5.770 5.167 0.603 RESID 141 (Y): C 173.531 173.531 172.855 0.676 RESID 141 (Y): CA 52.569 52.569 56.901 -4.332 RESID 141 (Y): CB 40.260 40.260 41.293 -1.033 RESID 141 (Y): H 8.703 8.703 8.255 0.448 RESID 142 (V): N 120.250 120.250 119.339 0.911 RESID 142 (V): HA 5.143 5.143 4.091 1.052 RESID 142 (V): C 171.686 171.686 173.560 -1.874 RESID 142 (V): CA 58.373 58.373 59.431 -1.058 RESID 142 (V): CB 33.997 33.997 35.051 -1.054 RESID 142 (V): H 9.028 9.028 8.744 0.284 RESID 143 (R): N 125.250 125.250 124.213 1.037 RESID 143 (R): HA 5.674 5.674 4.857 0.817 RESID 143 (R): C 172.376 172.376 174.386 -2.010 RESID 143 (R): CA 51.498 51.498 54.287 -2.789 RESID 143 (R): CB 33.060 33.060 33.959 -0.899 RESID 143 (R): H 9.607 9.607 8.426 1.181 RESID 144 (V): N 121.188 121.188 120.751 0.437 RESID 144 (V): HA 4.321 4.321 5.433 -1.112 RESID 144 (V): C 171.779 171.779 173.861 -2.082 RESID 144 (V): CA 59.623 59.623 59.063 0.560 RESID 144 (V): CB 30.247 30.247 34.882 -4.635 RESID 144 (V): H 8.708 8.708 9.203 -0.495 RESID 145 (L): N 127.200 127.200 124.951 2.249 RESID 145 (L): HA 4.226 4.226 5.150 -0.924 RESID 145 (L): CA 48.621 48.621 51.571 -2.950 RESID 145 (L): CB 38.177 38.177 45.561 -7.384 RESID 145 (L): H 8.806 8.806 8.466 0.340 RESID 146 (P): HA 4.465 4.465 3.467 0.998 RESID 146 (P): C 172.968 172.968 175.317 -2.349 RESID 146 (P): CA 61.286 61.286 62.270 -0.985 RESID 146 (P): CB 30.337 30.337 32.372 -2.035 RESID 147 (V): N 124.000 124.000 119.173 4.827 RESID 147 (V): HA 4.267 4.267 4.414 -0.147 RESID 147 (V): C 172.048 172.048 176.402 -4.354 RESID 147 (V): CA 60.873 60.873 63.092 -2.219 RESID 147 (V): CB 30.872 30.872 34.047 -3.175 RESID 147 (V): H 9.072 9.072 8.714 0.358 RESID 148 (S): N 111.753 111.753 116.839 -5.086 RESID 148 (S): HA 3.739 3.739 4.793 -1.054 RESID 148 (S): C 171.417 171.417 172.618 -1.201 RESID 148 (S): CA 54.550 54.550 57.971 -3.421 RESID 148 (S): CB 63.030 63.030 64.542 -1.512 RESID 148 (S): H 7.938 7.938 8.069 -0.131 RESID 149 (W): N 118.688 118.688 124.663 -5.975 RESID 149 (W): HA 5.193 5.193 4.953 0.240 RESID 149 (W): C 169.612 169.612 174.224 -4.612 RESID 149 (W): CA 53.373 53.373 55.526 -2.152 RESID 149 (W): CB 27.747 27.747 31.142 -3.396 RESID 149 (W): H 7.892 7.892 8.195 -0.303 RESID 150 (H): N 120.563 120.563 121.052 -0.489 RESID 150 (H): HA 4.419 4.419 4.628 -0.209 RESID 150 (H): C 172.754 172.754 175.276 -2.522 RESID 150 (H): CA 52.380 52.380 55.746 -3.366 RESID 150 (H): CB 27.232 27.232 32.136 -4.904 RESID 150 (H): H 8.910 8.910 8.589 0.321 RESID 151 (N): N 120.234 120.234 121.694 -1.460 RESID 151 (N): HA 3.817 3.817 4.325 -0.508 RESID 151 (N): C 172.802 172.802 174.601 -1.799 RESID 151 (N): CA 55.790 55.790 55.885 -0.094 RESID 151 (N): CB 33.860 33.860 38.035 -4.176 RESID 151 (N): H 8.834 8.834 8.792 0.042 RESID 152 (R): N 120.345 120.345 119.043 1.302 RESID 152 (R): HA 4.284 4.284 4.664 -0.380 RESID 152 (R): C 170.460 170.460 174.213 -3.753 RESID 152 (R): CA 52.088 52.088 55.245 -3.157 RESID 152 (R): CB 32.910 32.910 33.534 -0.624 RESID 152 (R): H 8.857 8.857 8.395 0.462 RESID 153 (I): N 117.125 117.125 123.177 -6.052 RESID 153 (I): HA 3.092 3.092 4.023 -0.931 RESID 153 (I): C 169.144 169.144 174.500 -5.356 RESID 153 (I): CA 58.998 58.998 61.617 -2.619 RESID 153 (I): CB 34.622 34.622 35.771 -1.149 RESID 153 (I): H 6.456 6.456 8.460 -2.004 RESID 154 (T): N 126.813 126.813 121.828 4.985 RESID 154 (T): HA 5.250 5.250 4.772 0.478 RESID 154 (T): C 170.209 170.209 173.515 -3.306 RESID 154 (T): CA 57.748 57.748 61.448 -3.700 RESID 154 (T): CB 69.624 69.624 68.925 0.699 RESID 154 (T): H 5.970 5.970 8.367 -2.397 RESID 155 (L): N 123.766 123.766 122.743 1.023 RESID 155 (L): HA 3.699 3.699 5.390 -1.691 RESID 155 (L): C 172.607 172.607 173.864 -1.257 RESID 155 (L): CA 51.640 51.640 53.514 -1.874 RESID 155 (L): CB 47.818 47.818 46.434 1.384 RESID 155 (L): H 9.256 9.256 8.989 0.267 RESID 156 (R): N 120.868 120.868 117.594 3.274 RESID 156 (R): HA 3.825 3.825 4.876 -1.051 RESID 156 (R): C 172.255 172.255 173.564 -1.309 RESID 156 (R): CA 54.072 54.072 55.093 -1.021 RESID 156 (R): CB 33.362 33.362 33.843 -0.481 RESID 156 (R): H 8.576 8.576 8.950 -0.374 RESID 157 (L): N 120.471 120.471 126.303 -5.832 RESID 157 (L): HA 5.327 5.327 4.941 0.386 RESID 157 (L): C 172.753 172.753 175.954 -3.201 RESID 157 (L): CA 52.052 52.052 54.243 -2.191 RESID 157 (L): CB 45.176 45.176 44.816 0.360 RESID 157 (L): H 7.711 7.711 8.829 -1.118 RESID 158 (E): N 120.250 120.250 124.698 -4.448 RESID 158 (E): HA 4.408 4.408 4.794 -0.386 RESID 158 (E): C 171.389 171.389 174.601 -3.212 RESID 158 (E): CA 52.440 52.440 54.762 -2.322 RESID 158 (E): CB 33.990 33.990 33.814 0.176 RESID 158 (E): H 8.877 8.877 8.782 0.095 RESID 159 (L): N 126.250 126.250 120.071 6.179 RESID 159 (L): HA 5.047 5.047 5.013 0.034 RESID 159 (L): C 171.438 171.438 175.661 -4.223 RESID 159 (L): CA 50.437 50.437 53.944 -3.507 RESID 159 (L): CB 44.175 44.175 43.435 0.740 RESID 159 (L): H 9.110 9.110 8.518 0.592 RESID 160 (L): N 119.938 119.938 121.836 -1.898 RESID 160 (L): HA 5.106 5.106 5.178 -0.072 RESID 160 (L): C 173.932 173.932 176.994 -3.062 RESID 160 (L): CA 48.998 48.998 53.517 -4.519 RESID 160 (L): CB 41.497 41.497 44.889 -3.392 RESID 160 (L): H 8.016 8.016 9.086 -1.070 RESID 161 (G): N 108.063 108.063 107.854 0.209 RESID 161 (G): C 169.525 169.525 173.895 -4.370 RESID 161 (G): CA 44.622 44.622 43.859 0.763 RESID 161 (G): H 8.995 8.995 8.183 0.812 RESID 162 (C): N 116.188 116.188 119.973 -3.785 RESID 162 (C): HA 5.056 5.056 4.799 0.257 RESID 162 (C): C 171.731 171.731 174.954 -3.223 RESID 162 (C): CA 52.123 52.123 59.098 -6.975 RESID 162 (C): CB 39.080 39.080 27.825 11.255 RESID 162 (C): H 8.206 8.206 8.112 0.094 RESID 163 (L): N 124.938 124.938 120.005 4.933 RESID 163 (L): HA 4.230 4.230 3.891 0.339 RESID 163 (L): C 173.587 173.587 175.340 -1.753 RESID 163 (L): CA 52.123 52.123 55.677 -3.554 RESID 163 (L): CB 40.247 40.247 40.472 -0.225 RESID 163 (L): H 8.511 8.511 7.929 0.582 N HA C CA CB H RESID 4 (G): 0.439 ----- -1.980 -2.670 ----- 0.182 RESID 5 (H): -1.155 -0.122 -3.086 -3.652 -2.658 -0.164 RESID 6 (G): 2.290 ----- -2.011 -1.932 ----- 0.142 RESID 7 (C): -4.011 -0.555 -3.505 -4.285 12.666 0.022 RESID 8 (S): 5.199 0.025 -3.052 -5.324 -0.750 0.062 RESID 9 (E): 1.297 -0.405 ----- -3.135 -2.539 -0.122 RESID 10 (P): ----- -0.041 -1.157 -5.256 -2.224 ----- RESID 11 (L): 7.141 -0.562 -3.746 -2.925 -2.645 0.876 RESID 12 (G): -3.309 ----- -3.229 -1.229 ----- -1.075 RESID 13 (L): 4.784 0.061 0.212 -1.516 -3.932 1.874 RESID 14 (K): 2.206 -0.395 -1.948 -0.964 -2.677 1.443 RESID 15 (N): -1.390 -0.258 -1.034 -4.678 -4.056 0.018 RESID 16 (N): -9.290 -0.892 -2.700 -3.702 -6.034 -0.590 RESID 17 (T): -1.711 -0.312 2.016 -0.379 -2.757 0.021 RESID 18 (I): -1.374 -0.150 ----- -3.462 -1.976 -0.483 RESID 19 (P): ----- 0.032 -1.712 -2.521 -1.993 ----- RESID 20 (D): 5.231 -0.356 0.801 1.972 -2.192 0.678 RESID 21 (S): -3.408 0.114 -1.359 0.213 -2.904 0.275 RESID 22 (Q): 2.430 -0.266 -3.488 -2.493 -3.358 -0.293 RESID 23 (M): 0.995 0.684 -4.202 -3.228 -2.809 0.276 RESID 24 (S): 4.034 -0.011 0.782 -3.697 -0.905 1.041 RESID 25 (A): -8.578 -0.375 -3.999 -0.890 0.755 0.346 RESID 26 (S): 0.605 1.439 -2.709 -3.925 0.191 -1.178 RESID 27 (S): 0.839 0.006 -2.909 -3.018 -1.957 -0.770 RESID 28 (S): -2.078 1.063 -4.615 -3.167 0.287 0.921 RESID 29 (Y): 2.911 0.122 -5.705 -5.934 -0.807 0.345 RESID 30 (K): 7.573 0.825 ----- -5.425 -1.762 -0.224 RESID 36 (A): ----- -0.080 -3.354 -1.376 -3.524 ----- RESID 37 (F): -2.867 0.761 -4.696 -7.125 -2.284 -0.590 RESID 38 (G): -4.075 ----- -2.442 -2.766 ----- -1.079 RESID 39 (W): -1.705 0.132 ----- -2.300 -1.913 0.050 RESID 41 (P): ----- -0.457 -1.259 -0.927 -3.644 ----- RESID 42 (H): -4.308 1.078 -2.040 -1.891 -0.812 -1.360 RESID 43 (L): -0.163 -0.497 -1.604 -3.716 -3.218 -1.063 RESID 44 (G): 1.478 ----- -1.664 -0.298 ----- -0.380 RESID 45 (R): 5.737 0.615 -3.975 -4.579 0.374 0.745 RESID 46 (L): 9.630 -0.923 -4.373 -3.250 -0.209 -0.994 RESID 47 (D): -0.683 -0.658 -1.755 0.667 -3.554 2.166 RESID 48 (N): 1.839 0.065 -2.302 -1.764 -4.069 -0.150 RESID 49 (Q): 4.413 0.345 -3.997 -5.449 0.035 -0.263 RESID 50 (G): -0.597 ----- -4.517 -5.405 ----- -0.373 RESID 51 (K): 3.128 -0.764 -2.454 0.018 -2.544 0.160 RESID 52 (I): -3.267 -1.105 -2.421 -4.713 -3.978 -0.838 RESID 53 (N): 10.978 -0.151 -5.847 -4.324 -1.227 -1.380 RESID 54 (A): -2.365 0.124 -3.949 -3.623 -1.278 -0.584 RESID 55 (W): -6.906 -0.135 -0.488 -3.911 -4.593 -1.026 RESID 56 (T): 3.024 -0.190 -3.845 -3.004 -1.543 -0.333 RESID 57 (A): 3.733 -0.475 -1.655 -1.648 -3.551 -1.333 RESID 58 (Q): 2.628 0.429 -5.488 -2.003 -3.152 -0.075 RESID 59 (S): -4.327 0.009 -1.976 -5.925 -0.058 -1.333 RESID 60 (N): 3.779 -0.120 -3.568 -6.037 -1.902 0.251 RESID 61 (S): 3.751 -0.046 -4.379 -3.265 -1.534 -1.955 RESID 62 (A): -1.140 0.796 -1.849 -4.448 -0.708 0.891 RESID 63 (K): -2.392 0.382 -3.388 -4.627 -2.702 0.043 RESID 64 (E): 0.169 0.668 ----- -4.714 -2.645 -0.658 RESID 65 (W): -3.994 0.082 -3.674 -1.871 -2.408 0.981 RESID 66 (L): -3.204 -0.452 -2.856 -2.317 -3.036 -1.489 RESID 67 (Q): 2.385 0.507 -3.400 -2.536 -1.080 0.934 RESID 68 (V): 1.816 -0.147 -3.152 -2.493 1.433 0.042 RESID 69 (D): -2.559 -0.201 -1.940 -5.901 -2.793 -0.000 RESID 70 (L): -1.466 -0.296 -2.102 -2.900 -3.856 0.908 RESID 71 (G): 5.669 ----- -5.760 -3.576 ----- 0.918 RESID 72 (T): -1.074 -0.184 -5.048 -4.502 -2.880 -0.504 RESID 73 (Q): 0.072 -0.300 -2.064 -2.962 -1.114 -0.496 RESID 74 (R): 2.884 -0.146 -3.165 -3.602 -2.976 0.164 RESID 75 (Q): -0.744 -0.051 -4.619 -2.276 -2.722 -0.096 RESID 76 (V): 7.807 -0.090 -2.629 -0.731 -3.718 0.056 RESID 77 (T): -4.618 -0.255 -0.462 -3.596 -1.748 0.098 RESID 78 (G): 2.004 ----- -3.260 -2.381 ----- -0.024 RESID 79 (I): 2.259 -0.373 -4.766 -2.742 -3.180 -0.108 RESID 80 (I): 2.468 0.056 -1.092 -2.027 -4.110 -0.370 RESID 81 (T): -11.271 0.013 -0.881 -2.391 -0.880 -0.551 RESID 82 (Q): -0.677 0.021 -0.014 -3.017 0.519 0.319 RESID 83 (G): 2.592 ----- -2.707 -2.101 ----- 0.480 RESID 84 (A): -1.017 -0.150 -3.355 -0.627 -3.756 0.882 RESID 85 (R): -0.224 0.541 -3.836 -2.938 -1.256 -0.092 RESID 86 (D): 5.664 0.342 -2.265 -5.281 -2.173 -0.292 RESID 87 (F): 13.988 -0.691 -1.936 -1.026 -4.792 1.398 RESID 88 (G): -1.764 ----- -6.239 -3.146 ----- 0.689 RESID 89 (H): -3.209 0.046 -2.257 -0.593 0.106 -0.266 RESID 90 (I): -1.573 0.286 -3.034 -3.286 -1.787 1.658 RESID 91 (Q): 1.283 0.162 -4.107 -3.227 -2.772 0.415 RESID 92 (Y): -5.865 0.429 -2.965 -4.090 -5.949 -0.965 RESID 93 (V): -3.263 -0.144 -2.400 -0.126 -3.633 1.857 RESID 94 (A): 5.880 0.484 -1.278 -1.978 -3.729 0.101 RESID 95 (S): -4.565 0.337 -2.224 -3.249 -1.694 0.166 RESID 96 (Y): -8.550 0.524 -4.367 -2.755 -6.349 -1.082 RESID 97 (K): -4.124 0.562 -2.370 -2.495 1.076 0.545 RESID 98 (V): -4.566 1.139 -3.698 -3.842 1.178 1.397 RESID 99 (A): -3.270 0.422 -2.849 -3.257 -0.947 0.507 RESID 100 (H): -3.528 1.243 -3.164 -3.050 -3.194 0.373 RESID 101 (S): -5.811 -0.353 -2.698 -2.369 -3.551 0.293 RESID 102 (D): 0.265 0.674 -2.755 -3.369 -1.231 0.286 RESID 103 (D): -2.027 0.011 -2.529 -4.123 -2.091 -0.218 RESID 104 (G): 4.951 ----- -5.663 -4.107 ----- -0.075 RESID 105 (V): 4.486 -0.447 -2.621 -2.453 -0.399 -0.033 RESID 106 (Q): 1.367 0.313 -1.272 -3.644 -3.026 1.065 RESID 107 (W): 5.065 -0.622 -3.630 0.534 -0.025 0.697 RESID 108 (T): -0.415 -0.213 -3.635 -4.454 -0.414 -0.109 RESID 109 (V): 4.165 -0.405 -2.665 0.546 -4.575 0.969 RESID 110 (Y): 8.492 -0.549 -2.823 1.726 -0.166 0.665 RESID 111 (E): 7.271 -0.037 -4.488 -4.057 0.002 -0.211 RESID 112 (E): -4.211 -0.190 -3.894 -3.887 0.924 -0.831 RESID 113 (Q): 4.062 -0.728 -1.595 -1.994 -6.312 1.544 RESID 114 (G): -4.363 ----- -3.548 -2.386 ----- 0.663 RESID 115 (S): -3.120 0.201 -3.573 -4.823 -0.599 -0.734 RESID 116 (S): 3.506 -0.170 -2.106 -2.417 -2.239 0.520 RESID 117 (K): 2.674 -0.346 -4.810 -2.767 -2.672 0.422 RESID 118 (V): 6.270 -0.269 -2.258 -2.535 -4.519 0.162 RESID 119 (F): 5.518 -0.879 -1.426 -1.245 -4.962 0.321 RESID 120 (Q): -3.601 -0.793 -2.227 -1.274 -5.207 0.332 RESID 121 (G): 2.713 ----- -3.544 -3.492 ----- -0.420 RESID 122 (N): 2.715 -0.738 -5.523 1.417 -0.363 -0.346 RESID 123 (L): -5.181 -0.785 -3.193 -3.074 -0.393 -0.085 RESID 124 (D): -3.672 -0.856 -4.078 -3.285 -6.864 -1.067 RESID 125 (N): -13.040 0.309 -5.146 -2.922 -3.711 -0.114 RESID 126 (N): -4.353 0.524 0.317 -4.627 1.163 -0.572 RESID 127 (S): 6.603 -0.543 -2.253 -0.826 -5.137 1.535 RESID 128 (H): -1.279 -0.238 -1.164 -2.351 -0.774 0.178 RESID 129 (K): 0.331 0.337 -2.871 -2.867 -2.908 -0.307 RESID 130 (K): 6.188 0.412 -3.504 -3.809 -1.991 1.056 RESID 131 (N): -1.258 0.233 -5.501 -2.333 0.817 0.402 RESID 132 (I): -1.936 0.471 -2.672 -6.704 -2.338 0.055 RESID 133 (F): 6.278 0.561 -3.587 -7.810 -3.982 -0.466 RESID 134 (E): 8.691 0.233 -2.380 -2.103 -1.653 0.751 RESID 135 (K): -3.709 0.061 ----- -4.167 -3.695 -0.338 RESID 136 (P): ----- -0.474 -3.738 -1.676 -1.764 ----- RESID 137 (F): -5.080 0.576 -4.004 -7.051 -3.491 -1.089 RESID 138 (M): -0.609 0.863 -1.143 -6.642 -2.908 -0.351 RESID 139 (A): -3.079 0.242 -2.661 -1.846 -1.411 0.316 RESID 140 (R): -2.309 -0.079 -5.318 -1.787 -5.117 -1.054 RESID 141 (Y): -3.415 0.603 0.676 -4.332 -1.033 0.448 RESID 142 (V): 0.911 1.052 -1.874 -1.058 -1.054 0.284 RESID 143 (R): 1.037 0.817 -2.010 -2.789 -0.899 1.181 RESID 144 (V): 0.437 -1.112 -2.082 0.560 -4.635 -0.495 RESID 145 (L): 2.249 -0.924 ----- -2.950 -7.384 0.340 RESID 146 (P): ----- 0.998 -2.349 -0.985 -2.035 ----- RESID 147 (V): 4.827 -0.147 -4.354 -2.219 -3.175 0.358 RESID 148 (S): -5.086 -1.054 -1.201 -3.421 -1.512 -0.131 RESID 149 (W): -5.975 0.240 -4.612 -2.152 -3.396 -0.303 RESID 150 (H): -0.489 -0.209 -2.522 -3.366 -4.904 0.321 RESID 151 (N): -1.460 -0.508 -1.799 -0.094 -4.176 0.042 RESID 152 (R): 1.302 -0.380 -3.753 -3.157 -0.624 0.462 RESID 153 (I): -6.052 -0.931 -5.356 -2.619 -1.149 -2.004 RESID 154 (T): 4.985 0.478 -3.306 -3.700 0.699 -2.397 RESID 155 (L): 1.023 -1.691 -1.257 -1.874 1.384 0.267 RESID 156 (R): 3.274 -1.051 -1.309 -1.021 -0.481 -0.374 RESID 157 (L): -5.832 0.386 -3.201 -2.191 0.360 -1.118 RESID 158 (E): -4.448 -0.386 -3.212 -2.322 0.176 0.095 RESID 159 (L): 6.179 0.034 -4.223 -3.507 0.740 0.592 RESID 160 (L): -1.898 -0.072 -3.062 -4.519 -3.392 -1.070 RESID 161 (G): 0.209 ----- -4.370 0.763 ----- 0.812 RESID 162 (C): -3.785 0.257 -3.223 -6.975 11.255 0.094 RESID 163 (L): 4.933 0.339 -1.753 -3.554 -0.225 0.582 DATA CS_STAT_INFO N RMS: 4.466 ppm Count: 148 Average Difference: -0.191 +/- 4.477 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 169 Average Difference: 0.063 +/- 0.569 ppm DATA CS_STAT_INFO C RMS: 3.221 ppm Count: 148 Average Difference: 2.867 +/- 1.473 ppm DATA CS_STAT_INFO CA RMS: 3.383 ppm Count: 155 Average Difference: 2.879 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 3.191 ppm Count: 141 Average Difference: 1.993 +/- 2.501 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 148 Average Difference: -0.017 +/- 0.790 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.494 -0.154 RESID 3 (S): C 172.158 172.158 173.441 -1.283 RESID 3 (S): CA 55.596 55.596 58.238 -2.642 RESID 3 (S): CB 61.140 61.140 64.449 -3.309 RESID 4 (G): N 110.700 110.700 108.864 1.836 RESID 4 (G): C 171.344 171.344 172.773 -1.429 RESID 4 (G): CA 42.540 42.540 44.637 -2.097 RESID 4 (G): H 8.419 8.419 8.286 0.133 RESID 5 (H): N 118.750 118.750 119.527 -0.777 RESID 5 (H): HA 4.496 4.496 4.689 -0.193 RESID 5 (H): C 173.122 173.122 175.529 -2.407 RESID 5 (H): CA 53.449 53.449 56.170 -2.721 RESID 5 (H): CB 27.900 27.900 30.992 -3.092 RESID 5 (H): H 8.310 8.310 8.581 -0.271 RESID 6 (G): N 110.625 110.625 111.825 -1.200 RESID 6 (G): C 171.322 171.322 173.760 -2.438 RESID 6 (G): CA 42.572 42.572 44.461 -1.889 RESID 6 (G): H 8.414 8.414 8.233 0.181 RESID 7 (C): N 118.533 118.533 120.785 -2.252 RESID 7 (C): HA 4.569 4.569 4.502 0.067 RESID 7 (C): C 171.313 171.313 175.703 -4.390 RESID 7 (C): CA 53.315 53.315 57.812 -4.497 RESID 7 (C): CB 42.748 42.748 28.964 13.784 RESID 7 (C): H 8.322 8.322 8.295 0.027 RESID 8 (S): N 118.750 118.750 116.157 2.593 RESID 8 (S): HA 4.120 4.120 4.165 -0.045 RESID 8 (S): C 170.189 170.189 173.257 -3.068 RESID 8 (S): CA 54.031 54.031 58.760 -4.729 RESID 8 (S): CB 60.184 60.184 62.422 -2.238 RESID 8 (S): H 8.726 8.726 8.651 0.075 RESID 9 (E): N 122.438 122.438 124.070 -1.632 RESID 9 (E): HA 4.389 4.389 4.793 -0.404 RESID 9 (E): CA 50.860 50.860 54.106 -3.246 RESID 9 (E): CB 27.660 27.660 30.360 -2.700 RESID 9 (E): H 8.372 8.372 8.592 -0.220 RESID 10 (P): HA 4.560 4.560 4.425 0.135 RESID 10 (P): C 175.797 175.797 176.800 -1.003 RESID 10 (P): CA 59.984 59.984 62.465 -2.481 RESID 10 (P): CB 30.041 30.041 32.698 -2.657 RESID 11 (L): N 121.877 121.877 111.926 9.951 RESID 11 (L): HA 4.169 4.169 4.727 -0.558 RESID 11 (L): C 173.756 173.756 176.672 -2.916 RESID 11 (L): CA 52.713 52.713 54.486 -1.774 RESID 11 (L): CB 39.091 39.091 42.487 -3.397 RESID 11 (L): H 8.798 8.798 8.427 0.371 RESID 12 (G): N 102.751 102.751 105.870 -3.119 RESID 12 (G): C 172.634 172.634 173.811 -1.177 RESID 12 (G): CA 43.997 43.997 45.842 -1.845 RESID 12 (G): H 7.048 7.048 8.090 -1.042 RESID 13 (L): N 124.313 124.313 118.929 5.384 RESID 13 (L): HA 4.287 4.287 4.604 -0.317 RESID 13 (L): C 177.327 177.327 176.027 1.300 RESID 13 (L): CA 54.623 54.623 55.244 -0.621 RESID 13 (L): CB 37.747 37.747 42.867 -5.120 RESID 13 (L): H 9.924 9.924 7.928 1.996 RESID 14 (K): N 122.116 122.116 120.162 1.954 RESID 14 (K): HA 3.884 3.884 4.402 -0.518 RESID 14 (K): C 175.020 175.020 176.979 -1.959 RESID 14 (K): CA 57.131 57.131 56.940 0.191 RESID 14 (K): CB 30.178 30.178 33.366 -3.188 RESID 14 (K): H 9.345 9.345 7.895 1.450 RESID 15 (N): N 112.751 112.751 117.184 -4.433 RESID 15 (N): HA 4.491 4.491 4.892 -0.401 RESID 15 (N): C 172.704 172.704 177.053 -4.349 RESID 15 (N): CA 48.998 48.998 53.725 -4.727 RESID 15 (N): CB 34.622 34.622 39.317 -4.695 RESID 15 (N): H 8.443 8.443 8.707 -0.264 RESID 16 (N): N 109.313 109.313 118.690 -9.377 RESID 16 (N): HA 4.188 4.188 4.508 -0.320 RESID 16 (N): C 171.562 171.562 174.790 -3.228 RESID 16 (N): CA 49.103 49.103 55.002 -5.899 RESID 16 (N): CB 34.622 34.622 38.772 -4.150 RESID 16 (N): H 7.294 7.294 8.612 -1.318 RESID 17 (T): N 112.438 112.438 108.207 4.231 RESID 17 (T): HA 4.084 4.084 4.090 -0.006 RESID 17 (T): C 174.861 174.861 173.481 1.380 RESID 17 (T): CA 62.123 62.123 63.171 -1.048 RESID 17 (T): CB 66.498 66.498 66.885 -0.387 RESID 17 (T): H 8.265 8.265 7.999 0.266 RESID 18 (I): N 124.313 124.313 121.143 3.170 RESID 18 (I): HA 4.187 4.187 4.368 -0.181 RESID 18 (I): CA 54.910 54.910 57.379 -2.469 RESID 18 (I): CB 34.970 34.970 37.817 -2.847 RESID 18 (I): H 7.719 7.719 7.898 -0.179 RESID 19 (P): HA 4.488 4.488 4.463 0.025 RESID 19 (P): C 174.187 174.187 176.179 -1.992 RESID 19 (P): CA 59.682 59.682 62.411 -2.729 RESID 19 (P): CB 30.300 30.300 32.212 -1.912 RESID 20 (D): N 120.875 120.875 115.681 5.194 RESID 20 (D): HA 4.014 4.014 3.784 0.230 RESID 20 (D): C 175.085 175.085 175.259 -0.174 RESID 20 (D): CA 55.248 55.248 53.902 1.346 RESID 20 (D): CB 37.747 37.747 38.252 -0.505 RESID 20 (D): H 8.634 8.634 8.281 0.353 RESID 21 (S): N 110.286 110.286 114.396 -4.110 RESID 21 (S): HA 4.066 4.066 4.584 -0.518 RESID 21 (S): C 173.079 173.079 175.319 -2.240 RESID 21 (S): CA 57.230 57.230 57.639 -0.409 RESID 21 (S): CB 59.603 59.603 64.427 -4.824 RESID 21 (S): H 8.031 8.031 7.661 0.370 RESID 22 (Q): N 119.938 119.938 118.547 1.391 RESID 22 (Q): HA 4.364 4.364 4.332 0.032 RESID 22 (Q): C 172.098 172.098 175.423 -3.325 RESID 22 (Q): CA 53.998 53.998 56.999 -3.001 RESID 22 (Q): CB 26.110 26.110 29.551 -3.441 RESID 22 (Q): H 7.678 7.678 7.526 0.152 RESID 23 (M): N 121.500 121.500 119.545 1.955 RESID 23 (M): HA 5.302 5.302 4.759 0.543 RESID 23 (M): C 170.918 170.918 174.821 -3.903 RESID 23 (M): CA 52.871 52.871 55.522 -2.651 RESID 23 (M): CB 31.500 31.500 34.733 -3.233 RESID 23 (M): H 7.883 7.883 7.899 -0.016 RESID 24 (S): N 115.858 115.858 115.267 0.591 RESID 24 (S): HA 4.623 4.623 4.768 -0.145 RESID 24 (S): C 173.500 173.500 172.731 0.769 RESID 24 (S): CA 54.611 54.611 57.520 -2.909 RESID 24 (S): CB 63.620 63.620 64.422 -0.802 RESID 24 (S): H 9.217 9.217 8.623 0.594 RESID 25 (A): N 118.063 118.063 127.439 -9.376 RESID 25 (A): HA 4.480 4.480 5.598 -1.118 RESID 25 (A): C 173.750 173.750 178.492 -4.742 RESID 25 (A): CA 48.998 48.998 49.539 -0.541 RESID 25 (A): CB 22.121 22.121 21.280 0.841 RESID 25 (A): H 8.414 8.414 8.123 0.291 RESID 26 (S): N 115.209 115.209 115.301 -0.092 RESID 26 (S): HA 5.650 5.650 4.268 1.382 RESID 26 (S): C 172.409 172.409 174.732 -2.323 RESID 26 (S): CA 57.180 57.180 60.900 -3.720 RESID 26 (S): CB 63.080 63.080 63.389 -0.308 RESID 26 (S): H 7.323 7.323 8.655 -1.332 RESID 27 (S): N 112.444 112.444 110.252 2.192 RESID 27 (S): HA 4.492 4.492 4.588 -0.096 RESID 27 (S): C 169.771 169.771 172.167 -2.396 RESID 27 (S): CA 55.860 55.860 57.835 -1.975 RESID 27 (S): CB 61.049 61.049 64.888 -3.840 RESID 27 (S): H 7.521 7.521 8.077 -0.556 RESID 28 (S): N 111.275 111.275 114.334 -3.059 RESID 28 (S): HA 5.231 5.231 4.678 0.553 RESID 28 (S): C 169.778 169.778 173.399 -3.621 RESID 28 (S): CA 55.940 55.940 56.489 -0.548 RESID 28 (S): CB 63.580 63.580 65.145 -1.565 RESID 28 (S): H 8.603 8.603 7.805 0.798 RESID 29 (Y): N 126.113 126.113 123.822 2.291 RESID 29 (Y): HA 4.126 4.126 4.097 0.029 RESID 29 (Y): C 170.819 170.819 175.707 -4.888 RESID 29 (Y): CA 55.030 55.030 59.452 -4.422 RESID 29 (Y): CB 37.430 37.430 38.554 -1.125 RESID 29 (Y): H 8.348 8.348 7.562 0.786 RESID 30 (K): N 126.567 126.567 129.554 -2.987 RESID 30 (K): HA 4.297 4.297 4.426 -0.129 RESID 30 (K): CA 51.700 51.700 57.679 -5.979 RESID 30 (K): CB 30.900 30.900 32.749 -1.849 RESID 30 (K): H 7.681 7.681 8.567 -0.886 RESID 36 (A): HA 4.179 4.179 4.986 -0.807 RESID 36 (A): C 175.027 175.027 175.741 -0.714 RESID 36 (A): CA 50.873 50.873 50.951 -0.078 RESID 36 (A): CB 15.871 15.871 20.265 -4.394 RESID 37 (F): N 117.750 117.750 117.086 0.664 RESID 37 (F): HA 4.683 4.683 4.830 -0.147 RESID 37 (F): C 171.796 171.796 175.382 -3.586 RESID 37 (F): CA 52.425 52.425 58.032 -5.607 RESID 37 (F): CB 36.420 36.420 40.445 -4.025 RESID 37 (F): H 7.773 7.773 8.344 -0.571 RESID 38 (G): N 103.376 103.376 109.103 -5.727 RESID 38 (G): C 170.875 170.875 174.210 -3.335 RESID 38 (G): CA 42.122 42.122 45.052 -2.930 RESID 38 (G): H 6.889 6.889 8.282 -1.393 RESID 39 (W): N 120.563 120.563 120.238 0.325 RESID 39 (W): HA 4.493 4.493 4.301 0.192 RESID 39 (W): CA 53.373 53.373 59.435 -6.062 RESID 39 (W): CB 27.747 27.747 29.970 -2.223 RESID 39 (W): H 8.014 8.014 7.695 0.319 RESID 41 (P): HA 4.095 4.095 4.561 -0.466 RESID 41 (P): C 175.123 175.123 175.928 -0.805 RESID 41 (P): CA 62.474 62.474 63.346 -0.872 RESID 41 (P): CB 28.530 28.530 32.346 -3.816 RESID 42 (H): N 107.438 107.438 116.915 -9.477 RESID 42 (H): HA 5.363 5.363 4.259 1.104 RESID 42 (H): C 172.797 172.797 174.766 -1.969 RESID 42 (H): CA 54.623 54.623 56.715 -2.092 RESID 42 (H): CB 26.496 26.496 28.648 -2.152 RESID 42 (H): H 7.095 7.095 8.676 -1.581 RESID 43 (L): N 119.077 119.077 120.383 -1.306 RESID 43 (L): HA 4.124 4.124 4.502 -0.378 RESID 43 (L): C 177.068 177.068 177.750 -0.682 RESID 43 (L): CA 51.500 51.500 55.991 -4.491 RESID 43 (L): CB 38.010 38.010 42.363 -4.353 RESID 43 (L): H 7.362 7.362 8.218 -0.856 RESID 44 (G): N 109.626 109.626 106.371 3.255 RESID 44 (G): C 171.943 171.943 175.008 -3.065 RESID 44 (G): CA 46.497 46.497 44.447 2.050 RESID 44 (G): H 8.259 8.259 8.344 -0.085 RESID 45 (R): N 123.688 123.688 117.741 5.947 RESID 45 (R): HA 4.648 4.648 3.783 0.865 RESID 45 (R): C 172.685 172.685 175.997 -3.312 RESID 45 (R): CA 51.878 51.878 57.848 -5.970 RESID 45 (R): CB 31.146 31.146 29.401 1.745 RESID 45 (R): H 8.346 8.346 7.838 0.508 RESID 46 (L): N 125.010 125.010 115.337 9.673 RESID 46 (L): HA 3.546 3.546 4.298 -0.752 RESID 46 (L): C 172.320 172.320 175.837 -3.517 RESID 46 (L): CA 53.212 53.212 55.777 -2.565 RESID 46 (L): CB 41.790 41.790 42.053 -0.263 RESID 46 (L): H 7.469 7.469 7.729 -0.260 RESID 47 (D): N 119.625 119.625 119.727 -0.102 RESID 47 (D): HA 4.250 4.250 4.650 -0.400 RESID 47 (D): C 173.206 173.206 175.677 -2.471 RESID 47 (D): CA 53.373 53.373 55.623 -2.250 RESID 47 (D): CB 36.496 36.496 40.678 -4.182 RESID 47 (D): H 10.297 10.297 8.491 1.806 RESID 48 (N): N 119.313 119.313 114.570 4.743 RESID 48 (N): HA 4.606 4.606 4.359 0.247 RESID 48 (N): C 173.770 173.770 175.244 -1.474 RESID 48 (N): CA 52.123 52.123 53.682 -1.559 RESID 48 (N): CB 34.622 34.622 36.682 -2.060 RESID 48 (N): H 8.217 8.217 8.308 -0.091 RESID 49 (Q): N 124.313 124.313 114.002 10.311 RESID 49 (Q): HA 4.638 4.638 4.007 0.631 RESID 49 (Q): C 172.453 172.453 177.385 -4.932 RESID 49 (Q): CA 51.498 51.498 57.535 -6.037 RESID 49 (Q): CB 28.997 28.997 28.413 0.584 RESID 49 (Q): H 8.295 8.295 8.056 0.239 RESID 50 (G): N 108.063 108.063 109.330 -1.267 RESID 50 (G): C 169.975 169.975 174.477 -4.502 RESID 50 (G): CA 40.872 40.872 46.512 -5.640 RESID 50 (G): H 8.043 8.043 8.440 -0.397 RESID 51 (K): N 119.219 119.219 115.746 3.473 RESID 51 (K): HA 3.785 3.785 4.307 -0.522 RESID 51 (K): C 174.102 174.102 176.734 -2.632 RESID 51 (K): CA 56.329 56.329 56.096 0.233 RESID 51 (K): CB 29.670 29.670 31.911 -2.241 RESID 51 (K): H 8.073 8.073 8.334 -0.261 RESID 52 (I): N 116.500 116.500 121.038 -4.538 RESID 52 (I): HA 2.700 2.700 3.899 -1.199 RESID 52 (I): C 173.399 173.399 176.360 -2.961 RESID 52 (I): CA 58.373 58.373 62.643 -4.270 RESID 52 (I): CB 33.997 33.997 37.999 -4.002 RESID 52 (I): H 7.254 7.254 7.931 -0.677 RESID 53 (N): N 124.000 124.000 116.704 7.296 RESID 53 (N): HA 4.414 4.414 4.450 -0.036 RESID 53 (N): C 167.748 167.748 173.314 -5.566 RESID 53 (N): CA 49.623 49.623 53.502 -3.880 RESID 53 (N): CB 35.247 35.247 38.597 -3.350 RESID 53 (N): H 7.006 7.006 8.443 -1.437 RESID 54 (A): N 115.563 115.563 118.030 -2.467 RESID 54 (A): HA 4.543 4.543 4.376 0.167 RESID 54 (A): C 171.262 171.262 175.016 -3.754 RESID 54 (A): CA 47.747 47.747 51.579 -3.832 RESID 54 (A): CB 20.871 20.871 20.690 0.181 RESID 54 (A): H 6.848 6.848 7.540 -0.692 RESID 55 (W): N 116.500 116.500 126.524 -10.024 RESID 55 (W): HA 4.780 4.780 4.633 0.147 RESID 55 (W): C 174.076 174.076 174.575 -0.499 RESID 55 (W): CA 53.373 53.373 58.195 -4.822 RESID 55 (W): CB 26.496 26.496 31.013 -4.517 RESID 55 (W): H 7.579 7.579 8.303 -0.724 RESID 56 (T): N 124.938 124.938 122.778 2.160 RESID 56 (T): HA 4.751 4.751 5.001 -0.250 RESID 56 (T): C 169.682 169.682 172.697 -3.015 RESID 56 (T): CA 56.498 56.498 59.814 -3.316 RESID 56 (T): CB 69.624 69.624 71.507 -1.883 RESID 56 (T): H 7.493 7.493 7.396 0.097 RESID 57 (A): N 126.813 126.813 122.760 4.053 RESID 57 (A): HA 3.680 3.680 3.972 -0.292 RESID 57 (A): C 175.139 175.139 176.814 -1.675 RESID 57 (A): CA 48.373 48.373 49.872 -1.499 RESID 57 (A): CB 16.496 16.496 20.538 -4.042 RESID 57 (A): H 6.501 6.501 7.665 -1.163 RESID 58 (Q): N 121.188 121.188 119.176 2.012 RESID 58 (Q): HA 4.639 4.639 4.242 0.397 RESID 58 (Q): C 172.093 172.093 176.911 -4.818 RESID 58 (Q): CA 56.720 56.720 58.547 -1.827 RESID 58 (Q): CB 26.140 26.140 29.002 -2.862 RESID 58 (Q): H 8.608 8.608 8.679 -0.071 RESID 59 (S): N 109.483 109.483 115.096 -5.613 RESID 59 (S): HA 4.285 4.285 4.372 -0.087 RESID 59 (S): C 171.207 171.207 174.283 -3.076 RESID 59 (S): CA 52.930 52.930 58.818 -5.888 RESID 59 (S): CB 63.130 63.130 63.656 -0.526 RESID 59 (S): H 6.743 6.743 7.909 -1.166 RESID 60 (N): N 119.313 119.313 116.396 2.917 RESID 60 (N): HA 3.983 3.983 4.163 -0.180 RESID 60 (N): C 170.818 170.818 173.759 -2.941 RESID 60 (N): CA 47.747 47.747 54.332 -6.585 RESID 60 (N): CB 33.997 33.997 36.547 -2.550 RESID 60 (N): H 8.145 8.145 8.362 -0.217 RESID 61 (S): N 117.331 117.331 113.620 3.711 RESID 61 (S): HA 4.581 4.581 4.685 -0.104 RESID 61 (S): C 169.688 169.688 173.280 -3.592 RESID 61 (S): CA 54.030 54.030 56.453 -2.423 RESID 61 (S): CB 62.306 62.306 65.451 -3.145 RESID 61 (S): H 6.349 6.349 7.213 -0.864 RESID 62 (A): N 123.063 123.063 123.236 -0.173 RESID 62 (A): HA 4.625 4.625 4.377 0.248 RESID 62 (A): C 175.129 175.129 177.401 -2.272 RESID 62 (A): CA 50.248 50.248 53.666 -3.418 RESID 62 (A): CB 15.871 15.871 18.703 -2.832 RESID 62 (A): H 8.812 8.812 8.676 0.136 RESID 63 (K): N 117.895 117.895 116.457 1.438 RESID 63 (K): HA 4.467 4.467 4.106 0.361 RESID 63 (K): C 173.977 173.977 176.306 -2.329 RESID 63 (K): CA 53.351 53.351 57.118 -3.768 RESID 63 (K): CB 29.777 29.777 31.539 -1.762 RESID 63 (K): H 8.107 8.107 7.927 0.180 RESID 64 (E): N 119.625 119.625 118.116 1.509 RESID 64 (E): HA 4.350 4.350 3.618 0.732 RESID 64 (E): CA 52.410 52.410 56.587 -4.177 RESID 64 (E): CB 27.230 27.230 30.881 -3.651 RESID 64 (E): H 7.389 7.389 7.142 0.247 RESID 65 (W): N 111.188 111.188 115.073 -3.885 RESID 65 (W): HA 5.004 5.004 4.864 0.140 RESID 65 (W): C 169.955 169.955 173.436 -3.481 RESID 65 (W): CA 53.373 53.373 56.280 -2.907 RESID 65 (W): CB 28.372 28.372 30.555 -2.183 RESID 65 (W): H 8.747 8.747 7.813 0.934 RESID 66 (L): N 119.000 119.000 122.421 -3.421 RESID 66 (L): HA 4.184 4.184 4.538 -0.354 RESID 66 (L): C 171.627 171.627 174.731 -3.104 RESID 66 (L): CA 50.880 50.880 53.687 -2.807 RESID 66 (L): CB 42.040 42.040 44.642 -2.602 RESID 66 (L): H 7.322 7.322 8.498 -1.176 RESID 67 (Q): N 126.813 126.813 125.198 1.615 RESID 67 (Q): HA 5.473 5.473 4.685 0.788 RESID 67 (Q): C 170.955 170.955 174.886 -3.931 RESID 67 (Q): CA 51.498 51.498 54.411 -2.913 RESID 67 (Q): CB 31.450 31.450 31.053 0.397 RESID 67 (Q): H 9.649 9.649 8.889 0.760 RESID 68 (V): N 123.688 123.688 124.612 -0.924 RESID 68 (V): HA 4.553 4.553 4.813 -0.260 RESID 68 (V): C 171.409 171.409 174.793 -3.384 RESID 68 (V): CA 58.373 58.373 60.788 -2.415 RESID 68 (V): CB 33.372 33.372 32.521 0.851 RESID 68 (V): H 9.274 9.274 8.670 0.604 RESID 69 (D): N 125.563 125.563 127.997 -2.434 RESID 69 (D): HA 4.728 4.728 5.179 -0.451 RESID 69 (D): C 173.626 173.626 175.500 -1.874 RESID 69 (D): CA 49.523 49.523 54.338 -4.815 RESID 69 (D): CB 39.057 39.057 42.514 -3.457 RESID 69 (D): H 8.697 8.697 8.600 0.097 RESID 70 (L): N 124.313 124.313 124.464 -0.151 RESID 70 (L): HA 3.995 3.995 4.513 -0.518 RESID 70 (L): C 176.284 176.284 178.495 -2.211 RESID 70 (L): CA 53.360 53.360 54.864 -1.504 RESID 70 (L): CB 38.995 38.995 42.947 -3.952 RESID 70 (L): H 9.392 9.392 8.658 0.734 RESID 71 (G): N 111.501 111.501 107.067 4.434 RESID 71 (G): C 169.373 169.373 175.228 -5.855 RESID 71 (G): CA 42.747 42.747 46.519 -3.772 RESID 71 (G): H 9.004 9.004 8.094 0.910 RESID 72 (T): N 112.126 112.126 113.289 -1.163 RESID 72 (T): HA 4.165 4.165 4.379 -0.214 RESID 72 (T): C 168.700 168.700 173.779 -5.079 RESID 72 (T): CA 56.498 56.498 60.648 -4.150 RESID 72 (T): CB 66.498 66.498 69.262 -2.764 RESID 72 (T): H 7.314 7.314 7.834 -0.520 RESID 73 (Q): N 120.250 120.250 119.695 0.555 RESID 73 (Q): HA 3.844 3.844 4.157 -0.313 RESID 73 (Q): C 172.891 172.891 174.702 -1.811 RESID 73 (Q): CA 53.998 53.998 56.845 -2.847 RESID 73 (Q): CB 26.496 26.496 27.997 -1.500 RESID 73 (Q): H 7.837 7.837 8.188 -0.351 RESID 74 (R): N 124.313 124.313 122.274 2.039 RESID 74 (R): HA 4.627 4.627 4.710 -0.083 RESID 74 (R): C 171.255 171.255 175.264 -4.009 RESID 74 (R): CA 50.248 50.248 53.809 -3.561 RESID 74 (R): CB 30.872 30.872 33.156 -2.284 RESID 74 (R): H 8.445 8.445 8.031 0.414 RESID 75 (Q): N 121.188 121.188 123.371 -2.183 RESID 75 (Q): HA 4.643 4.643 4.651 -0.008 RESID 75 (Q): C 171.250 171.250 175.705 -4.455 RESID 75 (Q): CA 53.141 53.141 55.413 -2.272 RESID 75 (Q): CB 26.549 26.549 29.394 -2.845 RESID 75 (Q): H 8.554 8.554 8.620 -0.066 RESID 76 (V): N 130.250 130.250 122.206 8.044 RESID 76 (V): HA 4.254 4.254 4.505 -0.251 RESID 76 (V): C 172.746 172.746 175.351 -2.605 RESID 76 (V): CA 60.248 60.248 60.593 -0.345 RESID 76 (V): CB 28.997 28.997 32.946 -3.949 RESID 76 (V): H 8.880 8.880 9.003 -0.123 RESID 77 (T): N 113.376 113.376 118.343 -4.967 RESID 77 (T): HA 4.386 4.386 4.807 -0.421 RESID 77 (T): C 172.844 172.844 173.664 -0.820 RESID 77 (T): CA 58.373 58.373 61.227 -2.853 RESID 77 (T): CB 67.748 67.748 69.226 -1.478 RESID 77 (T): H 9.274 9.274 9.174 0.100 RESID 78 (G): N 110.563 110.563 108.258 2.305 RESID 78 (G): C 168.437 168.437 171.726 -3.289 RESID 78 (G): CA 43.372 43.372 45.853 -2.481 RESID 78 (G): H 7.637 7.637 7.641 -0.004 RESID 79 (I): N 117.729 117.729 115.223 2.506 RESID 79 (I): HA 4.807 4.807 5.119 -0.312 RESID 79 (I): C 168.322 168.322 173.395 -5.073 RESID 79 (I): CA 56.969 56.969 60.035 -3.066 RESID 79 (I): CB 39.529 39.529 42.660 -3.131 RESID 79 (I): H 8.401 8.401 8.698 -0.297 RESID 80 (I): N 124.625 124.625 121.400 3.225 RESID 80 (I): HA 5.065 5.065 5.195 -0.130 RESID 80 (I): C 172.553 172.553 173.616 -1.063 RESID 80 (I): CA 57.123 57.123 60.066 -2.943 RESID 80 (I): CB 38.372 38.372 42.148 -3.776 RESID 80 (I): H 8.599 8.599 8.908 -0.309 RESID 81 (T): N 112.126 112.126 122.150 -10.024 RESID 81 (T): HA 5.563 5.563 5.366 0.197 RESID 81 (T): C 171.547 171.547 172.484 -0.937 RESID 81 (T): CA 57.123 57.123 59.460 -2.337 RESID 81 (T): CB 70.249 70.249 71.064 -0.814 RESID 81 (T): H 8.116 8.116 8.761 -0.645 RESID 82 (Q): N 124.313 124.313 121.174 3.139 RESID 82 (Q): HA 4.738 4.738 4.632 0.106 RESID 82 (Q): C 173.459 173.459 173.699 -0.240 RESID 82 (Q): CA 51.840 51.840 54.311 -2.471 RESID 82 (Q): CB 33.430 33.430 31.593 1.837 RESID 82 (Q): H 8.833 8.833 8.119 0.714 RESID 83 (G): N 112.703 112.703 108.608 4.095 RESID 83 (G): C 170.042 170.042 173.072 -3.030 RESID 83 (G): CA 41.939 41.939 43.466 -1.527 RESID 83 (G): H 8.898 8.898 8.730 0.168 RESID 84 (A): N 119.938 119.938 121.243 -1.305 RESID 84 (A): HA 4.619 4.619 4.786 -0.167 RESID 84 (A): C 171.587 171.587 175.502 -3.915 RESID 84 (A): CA 50.248 50.248 50.847 -0.599 RESID 84 (A): CB 18.371 18.371 22.037 -3.666 RESID 84 (A): H 9.176 9.176 8.077 1.099 RESID 85 (R): N 118.063 118.063 119.358 -1.295 RESID 85 (R): HA 5.149 5.149 4.648 0.501 RESID 85 (R): C 171.346 171.346 174.109 -2.763 RESID 85 (R): CA 52.123 52.123 54.995 -2.873 RESID 85 (R): CB 31.497 31.497 32.282 -0.785 RESID 85 (R): H 8.219 8.219 8.219 0.000 RESID 86 (D): N 123.688 123.688 122.375 1.313 RESID 86 (D): HA 4.930 4.930 4.497 0.433 RESID 86 (D): C 173.298 173.298 174.956 -1.658 RESID 86 (D): CA 50.248 50.248 53.026 -2.778 RESID 86 (D): CB 39.622 39.622 40.875 -1.253 RESID 86 (D): H 8.325 8.325 8.703 -0.378 RESID 87 (F): N 125.563 125.563 117.383 8.180 RESID 87 (F): HA 3.917 3.917 4.221 -0.304 RESID 87 (F): C 172.922 172.922 176.696 -3.774 RESID 87 (F): CA 57.123 57.123 58.001 -0.878 RESID 87 (F): CB 33.997 33.997 37.942 -3.945 RESID 87 (F): H 8.835 8.835 7.632 1.203 RESID 88 (G): N 104.822 104.822 111.301 -6.479 RESID 88 (G): C 168.629 168.629 174.414 -5.785 RESID 88 (G): CA 42.480 42.480 45.496 -3.016 RESID 88 (G): H 8.333 8.333 8.808 -0.475 RESID 89 (H): N 119.318 119.318 121.548 -2.230 RESID 89 (H): HA 4.684 4.684 4.667 0.017 RESID 89 (H): C 171.863 171.863 175.361 -3.498 RESID 89 (H): CA 52.883 52.883 55.369 -2.486 RESID 89 (H): CB 27.840 27.840 29.779 -1.939 RESID 89 (H): H 8.020 8.020 8.000 0.020 RESID 90 (I): N 119.318 119.318 121.224 -1.906 RESID 90 (I): HA 3.883 3.883 3.788 0.095 RESID 90 (I): C 172.641 172.641 175.509 -2.868 RESID 90 (I): CA 60.214 60.214 63.262 -3.048 RESID 90 (I): CB 35.531 35.531 38.019 -2.488 RESID 90 (I): H 9.123 9.123 7.811 1.312 RESID 91 (Q): N 126.188 126.188 124.566 1.622 RESID 91 (Q): HA 5.230 5.230 4.932 0.298 RESID 91 (Q): C 170.761 170.761 174.679 -3.918 RESID 91 (Q): CA 51.251 51.251 54.434 -3.183 RESID 91 (Q): CB 29.010 29.010 32.197 -3.187 RESID 91 (Q): H 8.569 8.569 8.335 0.234 RESID 92 (Y): N 114.001 114.001 120.043 -6.042 RESID 92 (Y): HA 5.207 5.207 4.724 0.483 RESID 92 (Y): C 170.556 170.556 173.546 -2.990 RESID 92 (Y): CA 53.998 53.998 58.433 -4.435 RESID 92 (Y): CB 35.872 35.872 42.458 -6.585 RESID 92 (Y): H 7.808 7.808 8.969 -1.161 RESID 93 (V): N 121.500 121.500 124.796 -3.296 RESID 93 (V): HA 4.291 4.291 4.434 -0.143 RESID 93 (V): C 171.985 171.985 174.863 -2.878 RESID 93 (V): CA 61.498 61.498 62.682 -1.184 RESID 93 (V): CB 29.622 29.622 33.126 -3.504 RESID 93 (V): H 10.249 10.249 8.389 1.860 RESID 94 (A): N 133.375 133.375 131.994 1.381 RESID 94 (A): HA 5.049 5.049 4.828 0.221 RESID 94 (A): C 176.128 176.128 177.925 -1.797 RESID 94 (A): CA 49.623 49.623 53.362 -3.739 RESID 94 (A): CB 17.121 17.121 19.669 -2.548 RESID 94 (A): H 9.007 9.007 9.044 -0.037 RESID 95 (S): N 113.404 113.404 116.499 -3.095 RESID 95 (S): HA 5.243 5.243 4.757 0.486 RESID 95 (S): C 170.956 170.956 172.856 -1.900 RESID 95 (S): CA 55.936 55.936 58.896 -2.960 RESID 95 (S): CB 61.880 61.880 63.327 -1.447 RESID 95 (S): H 8.130 8.130 7.977 0.153 RESID 96 (Y): N 117.750 117.750 126.603 -8.853 RESID 96 (Y): HA 5.427 5.427 4.747 0.680 RESID 96 (Y): C 169.423 169.423 174.757 -5.334 RESID 96 (Y): CA 54.735 54.735 57.432 -2.697 RESID 96 (Y): CB 37.570 37.570 42.665 -5.095 RESID 96 (Y): H 8.421 8.421 8.746 -0.325 RESID 97 (K): N 119.641 119.641 127.989 -8.348 RESID 97 (K): HA 5.311 5.311 4.292 1.019 RESID 97 (K): C 172.713 172.713 174.519 -1.806 RESID 97 (K): CA 52.245 52.245 55.647 -3.401 RESID 97 (K): CB 34.100 34.100 33.236 0.864 RESID 97 (K): H 9.256 9.256 9.124 0.132 RESID 98 (V): N 121.813 121.813 124.547 -2.734 RESID 98 (V): HA 5.063 5.063 5.039 0.024 RESID 98 (V): C 170.680 170.680 175.147 -4.467 RESID 98 (V): CA 58.998 58.998 60.429 -1.431 RESID 98 (V): CB 32.747 32.747 33.923 -1.176 RESID 98 (V): H 9.971 9.971 8.625 1.346 RESID 99 (A): N 126.813 126.813 129.429 -2.616 RESID 99 (A): HA 5.654 5.654 5.323 0.331 RESID 99 (A): C 173.000 173.000 175.810 -2.810 RESID 99 (A): CA 46.497 46.497 49.644 -3.147 RESID 99 (A): CB 21.496 21.496 22.435 -0.939 RESID 99 (A): H 9.149 9.149 9.074 0.075 RESID 100 (H): N 116.813 116.813 121.203 -4.390 RESID 100 (H): HA 5.894 5.894 4.767 1.127 RESID 100 (H): C 170.442 170.442 173.873 -3.431 RESID 100 (H): CA 51.498 51.498 54.679 -3.181 RESID 100 (H): CB 30.872 30.872 33.275 -2.403 RESID 100 (H): H 9.177 9.177 8.475 0.702 RESID 101 (S): N 112.837 112.837 119.435 -6.598 RESID 101 (S): HA 4.716 4.716 5.345 -0.629 RESID 101 (S): C 171.390 171.390 174.836 -3.446 RESID 101 (S): CA 54.580 54.580 56.376 -1.796 RESID 101 (S): CB 61.560 61.560 65.047 -3.487 RESID 101 (S): H 8.715 8.715 8.567 0.148 RESID 102 (D): N 126.188 126.188 128.533 -2.345 RESID 102 (D): HA 5.124 5.124 4.728 0.396 RESID 102 (D): C 173.389 173.389 176.597 -3.208 RESID 102 (D): CA 52.941 52.941 56.438 -3.497 RESID 102 (D): CB 39.625 39.625 41.043 -1.418 RESID 102 (D): H 9.113 9.113 8.641 0.472 RESID 103 (D): N 117.555 117.555 119.301 -1.746 RESID 103 (D): HA 4.685 4.685 4.725 -0.040 RESID 103 (D): C 174.017 174.017 177.252 -3.235 RESID 103 (D): CA 50.520 50.520 54.829 -4.309 RESID 103 (D): CB 39.240 39.240 41.173 -1.933 RESID 103 (D): H 7.977 7.977 8.394 -0.417 RESID 104 (G): N 112.126 112.126 106.724 5.402 RESID 104 (G): C 169.676 169.676 175.337 -5.661 RESID 104 (G): CA 41.497 41.497 46.233 -4.737 RESID 104 (G): H 8.199 8.199 8.540 -0.341 RESID 105 (V): N 121.188 121.188 119.519 1.669 RESID 105 (V): HA 3.783 3.783 4.100 -0.317 RESID 105 (V): C 172.402 172.402 174.700 -2.298 RESID 105 (V): CA 60.873 60.873 63.096 -2.223 RESID 105 (V): CB 31.497 31.497 32.194 -0.697 RESID 105 (V): H 7.968 7.968 8.093 -0.125 RESID 106 (Q): N 120.875 120.875 121.160 -0.285 RESID 106 (Q): HA 4.382 4.382 4.128 0.254 RESID 106 (Q): C 173.365 173.365 175.119 -1.754 RESID 106 (Q): CA 51.797 51.797 54.384 -2.587 RESID 106 (Q): CB 26.496 26.496 27.441 -0.945 RESID 106 (Q): H 8.891 8.891 8.058 0.833 RESID 107 (W): N 128.688 128.688 126.080 2.608 RESID 107 (W): HA 4.392 4.392 4.946 -0.554 RESID 107 (W): C 172.642 172.642 177.181 -4.539 RESID 107 (W): CA 54.623 54.623 53.881 0.742 RESID 107 (W): CB 28.997 28.997 27.704 1.293 RESID 107 (W): H 8.938 8.938 7.653 1.285 RESID 108 (T): N 121.500 121.500 121.554 -0.054 RESID 108 (T): HA 4.200 4.200 4.193 0.007 RESID 108 (T): C 170.541 170.541 176.064 -5.523 RESID 108 (T): CA 58.998 58.998 63.578 -4.580 RESID 108 (T): CB 67.748 67.748 67.921 -0.173 RESID 108 (T): H 8.967 8.967 9.054 -0.087 RESID 109 (V): N 128.063 128.063 125.173 2.890 RESID 109 (V): HA 4.163 4.163 3.089 1.074 RESID 109 (V): C 173.011 173.011 175.170 -2.159 RESID 109 (V): CA 59.623 59.623 64.765 -5.142 RESID 109 (V): CB 28.997 28.997 31.597 -2.600 RESID 109 (V): H 8.720 8.720 8.210 0.510 RESID 110 (Y): N 129.625 129.625 111.219 18.406 RESID 110 (Y): HA 4.134 4.134 4.690 -0.556 RESID 110 (Y): C 172.043 172.043 174.048 -2.005 RESID 110 (Y): CA 57.742 57.742 56.124 1.618 RESID 110 (Y): CB 36.040 36.040 37.758 -1.718 RESID 110 (Y): H 9.250 9.250 7.544 1.706 RESID 111 (E): N 128.688 128.688 122.400 6.288 RESID 111 (E): HA 4.582 4.582 4.408 0.174 RESID 111 (E): C 171.799 171.799 175.550 -3.751 RESID 111 (E): CA 51.498 51.498 57.252 -5.754 RESID 111 (E): CB 30.872 30.872 30.653 0.219 RESID 111 (E): H 7.531 7.531 8.184 -0.653 RESID 112 (E): N 116.640 116.640 124.936 -8.296 RESID 112 (E): HA 4.231 4.231 4.432 -0.201 RESID 112 (E): C 173.234 173.234 176.238 -3.004 RESID 112 (E): CA 53.373 53.373 57.731 -4.358 RESID 112 (E): CB 31.497 31.497 30.298 1.199 RESID 112 (E): H 8.032 8.032 8.813 -0.781 RESID 113 (Q): N 120.026 120.026 117.358 2.668 RESID 113 (Q): HA 3.805 3.805 4.620 -0.815 RESID 113 (Q): C 173.764 173.764 176.014 -2.250 RESID 113 (Q): CA 53.756 53.756 55.832 -2.076 RESID 113 (Q): CB 23.750 23.750 30.169 -6.420 RESID 113 (Q): H 9.371 9.371 8.151 1.220 RESID 114 (G): N 104.938 104.938 109.022 -4.084 RESID 114 (G): C 171.267 171.267 174.309 -3.042 RESID 114 (G): CA 42.747 42.747 45.720 -2.973 RESID 114 (G): H 8.749 8.749 8.524 0.225 RESID 115 (S): N 113.391 113.391 114.849 -1.458 RESID 115 (S): HA 4.689 4.689 4.667 0.022 RESID 115 (S): C 170.661 170.661 174.570 -3.909 RESID 115 (S): CA 53.998 53.998 57.742 -3.744 RESID 115 (S): CB 62.940 62.940 63.939 -0.999 RESID 115 (S): H 7.480 7.480 8.005 -0.525 RESID 116 (S): N 118.362 118.362 117.354 1.008 RESID 116 (S): HA 4.127 4.127 4.569 -0.442 RESID 116 (S): C 171.149 171.149 173.652 -2.503 RESID 116 (S): CA 56.520 56.520 59.189 -2.669 RESID 116 (S): CB 60.320 60.320 62.690 -2.370 RESID 116 (S): H 8.617 8.617 8.454 0.163 RESID 117 (K): N 127.630 127.630 121.539 6.091 RESID 117 (K): HA 4.115 4.115 4.606 -0.491 RESID 117 (K): C 171.604 171.604 175.750 -4.146 RESID 117 (K): CA 52.780 52.780 54.951 -2.171 RESID 117 (K): CB 31.100 31.100 34.276 -3.176 RESID 117 (K): H 8.393 8.393 8.103 0.290 RESID 118 (V): N 128.063 128.063 115.424 12.639 RESID 118 (V): HA 4.031 4.031 4.002 0.029 RESID 118 (V): C 173.267 173.267 175.112 -1.845 RESID 118 (V): CA 58.998 58.998 60.879 -1.881 RESID 118 (V): CB 27.747 27.747 33.257 -5.510 RESID 118 (V): H 8.486 8.486 8.006 0.480 RESID 119 (F): N 128.375 128.375 122.017 6.358 RESID 119 (F): HA 3.955 3.955 4.763 -0.808 RESID 119 (F): C 173.331 173.331 175.069 -1.738 RESID 119 (F): CA 55.873 55.873 56.773 -0.900 RESID 119 (F): CB 36.497 36.497 39.588 -3.091 RESID 119 (F): H 9.197 9.197 8.228 0.969 RESID 120 (Q): N 119.938 119.938 124.703 -4.765 RESID 120 (Q): HA 3.980 3.980 4.537 -0.557 RESID 120 (Q): C 172.287 172.287 174.879 -2.592 RESID 120 (Q): CA 53.373 53.373 56.092 -2.719 RESID 120 (Q): CB 25.871 25.871 29.235 -3.364 RESID 120 (Q): H 8.798 8.798 8.518 0.280 RESID 121 (G): N 112.751 112.751 110.779 1.972 RESID 121 (G): C 169.807 169.807 173.990 -4.183 RESID 121 (G): CA 40.872 40.872 44.630 -3.758 RESID 121 (G): H 7.969 7.969 7.945 0.024 RESID 122 (N): N 119.938 119.938 116.639 3.299 RESID 122 (N): HA 4.297 4.297 4.023 0.274 RESID 122 (N): C 169.146 169.146 174.139 -4.993 RESID 122 (N): CA 53.373 53.373 54.166 -0.793 RESID 122 (N): CB 40.872 40.872 37.348 3.524 RESID 122 (N): H 8.279 8.279 7.967 0.312 RESID 123 (L): N 114.313 114.313 114.681 -0.368 RESID 123 (L): HA 3.848 3.848 3.836 0.012 RESID 123 (L): C 172.092 172.092 174.835 -2.743 RESID 123 (L): CA 51.498 51.498 55.657 -4.159 RESID 123 (L): CB 41.497 41.497 40.309 1.188 RESID 123 (L): H 8.416 8.416 8.416 0.000 RESID 124 (D): N 115.563 115.563 115.572 -0.009 RESID 124 (D): HA 3.976 3.976 4.084 -0.108 RESID 124 (D): C 171.626 171.626 176.802 -5.176 RESID 124 (D): CA 50.040 50.040 55.378 -5.338 RESID 124 (D): CB 37.480 37.480 40.145 -2.665 RESID 124 (D): H 6.768 6.768 7.799 -1.031 RESID 125 (N): N 106.813 106.813 118.837 -12.024 RESID 125 (N): HA 4.503 4.503 4.767 -0.264 RESID 125 (N): C 170.395 170.395 176.150 -5.755 RESID 125 (N): CA 52.123 52.123 55.974 -3.851 RESID 125 (N): CB 35.247 35.247 38.218 -2.971 RESID 125 (N): H 8.638 8.638 8.748 -0.110 RESID 126 (N): N 113.376 113.376 118.522 -5.146 RESID 126 (N): HA 5.091 5.091 4.595 0.496 RESID 126 (N): C 174.859 174.859 175.702 -0.843 RESID 126 (N): CA 50.248 50.248 55.282 -5.034 RESID 126 (N): CB 39.622 39.622 38.810 0.812 RESID 126 (N): H 7.781 7.781 8.265 -0.484 RESID 127 (S): N 121.403 121.403 113.949 7.454 RESID 127 (S): HA 3.972 3.972 4.610 -0.638 RESID 127 (S): C 171.620 171.620 173.060 -1.440 RESID 127 (S): CA 57.630 57.630 57.908 -0.279 RESID 127 (S): CB 58.515 58.515 64.970 -6.455 RESID 127 (S): H 9.296 9.296 7.566 1.730 RESID 128 (H): N 123.065 123.065 119.884 3.181 RESID 128 (H): HA 4.528 4.528 4.858 -0.330 RESID 128 (H): C 173.986 173.986 174.725 -0.739 RESID 128 (H): CA 52.123 52.123 54.953 -2.830 RESID 128 (H): CB 29.622 29.622 31.869 -2.247 RESID 128 (H): H 9.011 9.011 8.421 0.590 RESID 129 (K): N 122.465 122.465 121.064 1.401 RESID 129 (K): HA 4.717 4.717 4.641 0.076 RESID 129 (K): C 171.766 171.766 174.772 -3.006 RESID 129 (K): CA 52.172 52.172 55.539 -3.367 RESID 129 (K): CB 31.037 31.037 34.533 -3.496 RESID 129 (K): H 8.282 8.282 8.818 -0.536 RESID 130 (K): N 134.203 134.203 127.964 6.239 RESID 130 (K): HA 5.071 5.071 4.968 0.103 RESID 130 (K): C 172.047 172.047 175.499 -3.452 RESID 130 (K): CA 51.820 51.820 55.225 -3.405 RESID 130 (K): CB 31.150 31.150 34.272 -3.122 RESID 130 (K): H 9.318 9.318 8.488 0.830 RESID 131 (N): N 124.625 124.625 125.731 -1.106 RESID 131 (N): HA 5.062 5.062 5.011 0.051 RESID 131 (N): C 169.738 169.738 174.685 -4.947 RESID 131 (N): CA 49.623 49.623 52.408 -2.785 RESID 131 (N): CB 40.247 40.247 40.148 0.099 RESID 131 (N): H 9.109 9.109 8.919 0.190 RESID 132 (I): N 120.250 120.250 121.513 -1.263 RESID 132 (I): HA 4.181 4.181 3.927 0.254 RESID 132 (I): C 173.527 173.527 176.337 -2.810 RESID 132 (I): CA 55.873 55.873 61.810 -5.937 RESID 132 (I): CB 36.497 36.497 39.219 -2.722 RESID 132 (I): H 8.528 8.528 8.634 -0.106 RESID 133 (F): N 126.500 126.500 120.292 6.208 RESID 133 (F): HA 4.747 4.747 4.520 0.227 RESID 133 (F): C 173.046 173.046 174.951 -1.905 RESID 133 (F): CA 52.748 52.748 56.271 -3.523 RESID 133 (F): CB 34.622 34.622 36.193 -1.571 RESID 133 (F): H 7.928 7.928 7.807 0.121 RESID 134 (E): N 125.250 125.250 122.146 3.104 RESID 134 (E): HA 4.067 4.067 4.111 -0.044 RESID 134 (E): C 174.143 174.143 176.566 -2.423 RESID 134 (E): CA 56.498 56.498 57.755 -1.257 RESID 134 (E): CB 27.121 27.121 29.998 -2.877 RESID 134 (E): H 8.537 8.537 8.547 -0.010 RESID 135 (K): N 116.343 116.343 117.363 -1.020 RESID 135 (K): HA 4.872 4.872 4.638 0.234 RESID 135 (K): CA 50.045 50.045 54.656 -4.611 RESID 135 (K): CB 30.255 30.255 32.295 -2.040 RESID 135 (K): H 7.819 7.819 8.215 -0.396 RESID 136 (P): HA 4.279 4.279 4.931 -0.652 RESID 136 (P): C 172.119 172.119 176.030 -3.911 RESID 136 (P): CA 61.117 61.117 62.917 -1.800 RESID 136 (P): CB 30.550 30.550 32.401 -1.851 RESID 137 (F): N 115.563 115.563 120.162 -4.599 RESID 137 (F): HA 5.053 5.053 4.556 0.497 RESID 137 (F): C 170.026 170.026 173.969 -3.943 RESID 137 (F): CA 50.248 50.248 57.300 -7.052 RESID 137 (F): CB 38.372 38.372 42.052 -3.680 RESID 137 (F): H 6.978 6.978 8.244 -1.266 RESID 138 (M): N 118.375 118.375 118.123 0.252 RESID 138 (M): HA 5.435 5.435 5.018 0.417 RESID 138 (M): C 173.738 173.738 175.039 -1.301 RESID 138 (M): CA 49.623 49.623 55.464 -5.841 RESID 138 (M): CB 29.160 29.160 33.303 -4.143 RESID 138 (M): H 8.373 8.373 8.073 0.300 RESID 139 (A): N 124.000 124.000 122.702 1.298 RESID 139 (A): HA 4.902 4.902 4.657 0.245 RESID 139 (A): C 172.524 172.524 175.046 -2.522 RESID 139 (A): CA 49.623 49.623 51.663 -2.040 RESID 139 (A): CB 21.496 21.496 22.880 -1.384 RESID 139 (A): H 9.138 9.138 8.254 0.884 RESID 140 (R): N 118.375 118.375 121.421 -3.046 RESID 140 (R): HA 4.793 4.793 4.871 -0.078 RESID 140 (R): C 169.878 169.878 175.087 -5.209 RESID 140 (R): CA 53.935 53.935 56.450 -2.515 RESID 140 (R): CB 29.432 29.432 34.896 -5.464 RESID 140 (R): H 7.584 7.584 8.519 -0.935 RESID 141 (Y): N 114.631 114.631 118.727 -4.096 RESID 141 (Y): HA 5.770 5.770 5.210 0.560 RESID 141 (Y): C 173.531 173.531 173.040 0.491 RESID 141 (Y): CA 52.569 52.569 57.075 -4.506 RESID 141 (Y): CB 40.260 40.260 42.008 -1.748 RESID 141 (Y): H 8.703 8.703 8.274 0.429 RESID 142 (V): N 120.250 120.250 120.569 -0.319 RESID 142 (V): HA 5.143 5.143 4.541 0.602 RESID 142 (V): C 171.686 171.686 173.020 -1.334 RESID 142 (V): CA 58.373 58.373 59.251 -0.878 RESID 142 (V): CB 33.997 33.997 35.808 -1.811 RESID 142 (V): H 9.028 9.028 8.412 0.616 RESID 143 (R): N 125.250 125.250 122.851 2.399 RESID 143 (R): HA 5.674 5.674 4.501 1.173 RESID 143 (R): C 172.376 172.376 173.975 -1.599 RESID 143 (R): CA 51.498 51.498 53.688 -2.190 RESID 143 (R): CB 33.060 33.060 33.894 -0.834 RESID 143 (R): H 9.607 9.607 8.773 0.834 RESID 144 (V): N 121.188 121.188 123.589 -2.401 RESID 144 (V): HA 4.321 4.321 5.037 -0.716 RESID 144 (V): C 171.779 171.779 174.438 -2.659 RESID 144 (V): CA 59.623 59.623 61.059 -1.437 RESID 144 (V): CB 30.247 30.247 35.361 -5.114 RESID 144 (V): H 8.708 8.708 8.491 0.217 RESID 145 (L): N 127.200 127.200 125.399 1.801 RESID 145 (L): HA 4.226 4.226 5.274 -1.048 RESID 145 (L): CA 48.621 48.621 52.174 -3.553 RESID 145 (L): CB 38.177 38.177 46.834 -8.658 RESID 145 (L): H 8.806 8.806 9.364 -0.558 RESID 146 (P): HA 4.465 4.465 3.626 0.839 RESID 146 (P): C 172.968 172.968 175.514 -2.546 RESID 146 (P): CA 61.286 61.286 62.800 -1.514 RESID 146 (P): CB 30.337 30.337 32.228 -1.891 RESID 147 (V): N 124.000 124.000 120.410 3.590 RESID 147 (V): HA 4.267 4.267 4.353 -0.086 RESID 147 (V): C 172.048 172.048 176.313 -4.265 RESID 147 (V): CA 60.873 60.873 62.844 -1.971 RESID 147 (V): CB 30.872 30.872 33.745 -2.873 RESID 147 (V): H 9.072 9.072 8.650 0.422 RESID 148 (S): N 111.753 111.753 116.860 -5.107 RESID 148 (S): HA 3.739 3.739 4.701 -0.962 RESID 148 (S): C 171.417 171.417 172.624 -1.207 RESID 148 (S): CA 54.550 54.550 57.707 -3.157 RESID 148 (S): CB 63.030 63.030 64.024 -0.994 RESID 148 (S): H 7.938 7.938 7.946 -0.008 RESID 149 (W): N 118.688 118.688 124.463 -5.775 RESID 149 (W): HA 5.193 5.193 5.087 0.106 RESID 149 (W): C 169.612 169.612 174.400 -4.788 RESID 149 (W): CA 53.373 53.373 55.502 -2.129 RESID 149 (W): CB 27.747 27.747 31.251 -3.504 RESID 149 (W): H 7.892 7.892 7.876 0.016 RESID 150 (H): N 120.563 120.563 119.794 0.769 RESID 150 (H): HA 4.419 4.419 4.738 -0.319 RESID 150 (H): C 172.754 172.754 175.480 -2.726 RESID 150 (H): CA 52.380 52.380 56.185 -3.805 RESID 150 (H): CB 27.232 27.232 32.668 -5.436 RESID 150 (H): H 8.910 8.910 8.704 0.206 RESID 151 (N): N 120.234 120.234 121.333 -1.099 RESID 151 (N): HA 3.817 3.817 4.356 -0.539 RESID 151 (N): C 172.802 172.802 174.547 -1.745 RESID 151 (N): CA 55.790 55.790 56.171 -0.381 RESID 151 (N): CB 33.860 33.860 38.710 -4.850 RESID 151 (N): H 8.834 8.834 9.056 -0.222 RESID 152 (R): N 120.345 120.345 117.448 2.897 RESID 152 (R): HA 4.284 4.284 4.581 -0.297 RESID 152 (R): C 170.460 170.460 174.403 -3.943 RESID 152 (R): CA 52.088 52.088 55.631 -3.543 RESID 152 (R): CB 32.910 32.910 31.946 0.964 RESID 152 (R): H 8.857 8.857 8.363 0.494 RESID 153 (I): N 117.125 117.125 126.916 -9.791 RESID 153 (I): HA 3.092 3.092 3.886 -0.794 RESID 153 (I): C 169.144 169.144 174.638 -5.494 RESID 153 (I): CA 58.998 58.998 62.516 -3.518 RESID 153 (I): CB 34.622 34.622 36.851 -2.229 RESID 153 (I): H 6.456 6.456 8.434 -1.978 RESID 154 (T): N 126.813 126.813 123.015 3.798 RESID 154 (T): HA 5.250 5.250 4.937 0.313 RESID 154 (T): C 170.209 170.209 173.562 -3.353 RESID 154 (T): CA 57.748 57.748 61.163 -3.415 RESID 154 (T): CB 69.624 69.624 68.961 0.663 RESID 154 (T): H 5.970 5.970 8.018 -2.048 RESID 155 (L): N 123.766 123.766 121.358 2.408 RESID 155 (L): HA 3.699 3.699 5.178 -1.479 RESID 155 (L): C 172.607 172.607 173.645 -1.038 RESID 155 (L): CA 51.640 51.640 53.825 -2.185 RESID 155 (L): CB 47.818 47.818 45.591 2.227 RESID 155 (L): H 9.256 9.256 9.003 0.253 RESID 156 (R): N 120.868 120.868 119.831 1.037 RESID 156 (R): HA 3.825 3.825 4.698 -0.873 RESID 156 (R): C 172.255 172.255 173.711 -1.456 RESID 156 (R): CA 54.072 54.072 54.464 -0.392 RESID 156 (R): CB 33.362 33.362 34.282 -0.920 RESID 156 (R): H 8.576 8.576 8.557 0.019 RESID 157 (L): N 120.471 120.471 123.287 -2.816 RESID 157 (L): HA 5.327 5.327 4.741 0.586 RESID 157 (L): C 172.753 172.753 175.372 -2.619 RESID 157 (L): CA 52.052 52.052 54.181 -2.129 RESID 157 (L): CB 45.176 45.176 42.628 2.548 RESID 157 (L): H 7.711 7.711 8.726 -1.015 RESID 158 (E): N 120.250 120.250 123.819 -3.569 RESID 158 (E): HA 4.408 4.408 4.715 -0.307 RESID 158 (E): C 171.389 171.389 174.861 -3.472 RESID 158 (E): CA 52.440 52.440 54.476 -2.036 RESID 158 (E): CB 33.990 33.990 34.169 -0.179 RESID 158 (E): H 8.877 8.877 8.546 0.331 RESID 159 (L): N 126.250 126.250 120.958 5.292 RESID 159 (L): HA 5.047 5.047 4.883 0.164 RESID 159 (L): C 171.438 171.438 175.694 -4.256 RESID 159 (L): CA 50.437 50.437 53.747 -3.310 RESID 159 (L): CB 44.175 44.175 43.466 0.709 RESID 159 (L): H 9.110 9.110 8.409 0.701 RESID 160 (L): N 119.938 119.938 121.399 -1.461 RESID 160 (L): HA 5.106 5.106 5.303 -0.197 RESID 160 (L): C 173.932 173.932 177.068 -3.136 RESID 160 (L): CA 48.998 48.998 53.652 -4.654 RESID 160 (L): CB 41.497 41.497 44.724 -3.227 RESID 160 (L): H 8.016 8.016 9.016 -1.000 RESID 161 (G): N 108.063 108.063 107.908 0.155 RESID 161 (G): C 169.525 169.525 173.699 -4.174 RESID 161 (G): CA 44.622 44.622 44.025 0.597 RESID 161 (G): H 8.995 8.995 8.438 0.557 RESID 162 (C): N 116.188 116.188 119.946 -3.758 RESID 162 (C): HA 5.056 5.056 4.915 0.141 RESID 162 (C): C 171.731 171.731 175.573 -3.842 RESID 162 (C): CA 52.123 52.123 58.668 -6.545 RESID 162 (C): CB 39.080 39.080 27.965 11.115 RESID 162 (C): H 8.206 8.206 8.083 0.123 RESID 163 (L): N 124.938 124.938 120.691 4.247 RESID 163 (L): HA 4.230 4.230 3.870 0.360 RESID 163 (L): C 173.587 173.587 175.017 -1.430 RESID 163 (L): CA 52.123 52.123 55.901 -3.778 RESID 163 (L): CB 40.247 40.247 40.450 -0.203 RESID 163 (L): H 8.511 8.511 8.370 0.141 N HA C CA CB H RESID 4 (G): 1.836 ----- -1.429 -2.097 ----- 0.133 RESID 5 (H): -0.777 -0.193 -2.407 -2.721 -3.092 -0.271 RESID 6 (G): -1.200 ----- -2.438 -1.889 ----- 0.181 RESID 7 (C): -2.252 0.067 -4.390 -4.497 13.784 0.027 RESID 8 (S): 2.593 -0.045 -3.068 -4.729 -2.238 0.075 RESID 9 (E): -1.632 -0.404 ----- -3.246 -2.700 -0.220 RESID 10 (P): ----- 0.135 -1.003 -2.481 -2.657 ----- RESID 11 (L): 9.951 -0.558 -2.916 -1.774 -3.397 0.371 RESID 12 (G): -3.119 ----- -1.177 -1.845 ----- -1.042 RESID 13 (L): 5.384 -0.317 1.300 -0.621 -5.120 1.996 RESID 14 (K): 1.954 -0.518 -1.959 0.191 -3.188 1.450 RESID 15 (N): -4.433 -0.401 -4.349 -4.727 -4.695 -0.264 RESID 16 (N): -9.377 -0.320 -3.228 -5.899 -4.150 -1.318 RESID 17 (T): 4.231 -0.006 1.380 -1.048 -0.387 0.266 RESID 18 (I): 3.170 -0.181 ----- -2.469 -2.847 -0.179 RESID 19 (P): ----- 0.025 -1.992 -2.729 -1.912 ----- RESID 20 (D): 5.194 0.230 -0.174 1.346 -0.505 0.353 RESID 21 (S): -4.110 -0.518 -2.240 -0.409 -4.824 0.370 RESID 22 (Q): 1.391 0.032 -3.325 -3.001 -3.441 0.152 RESID 23 (M): 1.955 0.543 -3.903 -2.651 -3.233 -0.016 RESID 24 (S): 0.591 -0.145 0.769 -2.909 -0.802 0.594 RESID 25 (A): -9.376 -1.118 -4.742 -0.541 0.841 0.291 RESID 26 (S): -0.092 1.382 -2.323 -3.720 -0.308 -1.332 RESID 27 (S): 2.192 -0.096 -2.396 -1.975 -3.840 -0.556 RESID 28 (S): -3.059 0.553 -3.621 -0.548 -1.565 0.798 RESID 29 (Y): 2.291 0.029 -4.888 -4.422 -1.125 0.786 RESID 30 (K): -2.987 -0.129 ----- -5.979 -1.849 -0.886 RESID 36 (A): ----- -0.807 -0.714 -0.078 -4.394 ----- RESID 37 (F): 0.664 -0.147 -3.586 -5.607 -4.025 -0.571 RESID 38 (G): -5.727 ----- -3.335 -2.930 ----- -1.393 RESID 39 (W): 0.325 0.192 ----- -6.062 -2.223 0.319 RESID 41 (P): ----- -0.466 -0.805 -0.872 -3.816 ----- RESID 42 (H): -9.477 1.104 -1.969 -2.092 -2.152 -1.581 RESID 43 (L): -1.306 -0.378 -0.682 -4.491 -4.353 -0.856 RESID 44 (G): 3.255 ----- -3.065 2.050 ----- -0.085 RESID 45 (R): 5.947 0.865 -3.312 -5.970 1.745 0.508 RESID 46 (L): 9.673 -0.752 -3.517 -2.565 -0.263 -0.260 RESID 47 (D): -0.102 -0.400 -2.471 -2.250 -4.182 1.806 RESID 48 (N): 4.743 0.247 -1.474 -1.559 -2.060 -0.091 RESID 49 (Q): 10.311 0.631 -4.932 -6.037 0.584 0.239 RESID 50 (G): -1.267 ----- -4.502 -5.640 ----- -0.397 RESID 51 (K): 3.473 -0.522 -2.632 0.233 -2.241 -0.261 RESID 52 (I): -4.538 -1.199 -2.961 -4.270 -4.002 -0.677 RESID 53 (N): 7.296 -0.036 -5.566 -3.880 -3.350 -1.437 RESID 54 (A): -2.467 0.167 -3.754 -3.832 0.181 -0.692 RESID 55 (W): -10.024 0.147 -0.499 -4.822 -4.517 -0.724 RESID 56 (T): 2.160 -0.250 -3.015 -3.316 -1.883 0.097 RESID 57 (A): 4.053 -0.292 -1.675 -1.499 -4.042 -1.163 RESID 58 (Q): 2.012 0.397 -4.818 -1.827 -2.862 -0.071 RESID 59 (S): -5.613 -0.087 -3.076 -5.888 -0.526 -1.166 RESID 60 (N): 2.917 -0.180 -2.941 -6.585 -2.550 -0.217 RESID 61 (S): 3.711 -0.104 -3.592 -2.423 -3.145 -0.864 RESID 62 (A): -0.173 0.248 -2.272 -3.418 -2.832 0.136 RESID 63 (K): 1.438 0.361 -2.329 -3.768 -1.762 0.180 RESID 64 (E): 1.509 0.732 ----- -4.177 -3.651 0.247 RESID 65 (W): -3.885 0.140 -3.481 -2.907 -2.183 0.934 RESID 66 (L): -3.421 -0.354 -3.104 -2.807 -2.602 -1.176 RESID 67 (Q): 1.615 0.788 -3.931 -2.913 0.397 0.760 RESID 68 (V): -0.924 -0.260 -3.384 -2.415 0.851 0.604 RESID 69 (D): -2.434 -0.451 -1.874 -4.815 -3.457 0.097 RESID 70 (L): -0.151 -0.518 -2.211 -1.504 -3.952 0.734 RESID 71 (G): 4.434 ----- -5.855 -3.772 ----- 0.910 RESID 72 (T): -1.163 -0.214 -5.079 -4.150 -2.764 -0.520 RESID 73 (Q): 0.555 -0.313 -1.811 -2.847 -1.500 -0.351 RESID 74 (R): 2.039 -0.083 -4.009 -3.561 -2.284 0.414 RESID 75 (Q): -2.183 -0.008 -4.455 -2.272 -2.845 -0.066 RESID 76 (V): 8.044 -0.251 -2.605 -0.345 -3.949 -0.123 RESID 77 (T): -4.967 -0.421 -0.820 -2.853 -1.478 0.100 RESID 78 (G): 2.305 ----- -3.289 -2.481 ----- -0.004 RESID 79 (I): 2.506 -0.312 -5.073 -3.066 -3.131 -0.297 RESID 80 (I): 3.225 -0.130 -1.063 -2.943 -3.776 -0.309 RESID 81 (T): -10.024 0.197 -0.937 -2.337 -0.814 -0.645 RESID 82 (Q): 3.139 0.106 -0.240 -2.471 1.837 0.714 RESID 83 (G): 4.095 ----- -3.030 -1.527 ----- 0.168 RESID 84 (A): -1.305 -0.167 -3.915 -0.599 -3.666 1.099 RESID 85 (R): -1.295 0.501 -2.763 -2.873 -0.785 0.000 RESID 86 (D): 1.313 0.433 -1.658 -2.778 -1.253 -0.378 RESID 87 (F): 8.180 -0.304 -3.774 -0.878 -3.945 1.203 RESID 88 (G): -6.479 ----- -5.785 -3.016 ----- -0.475 RESID 89 (H): -2.230 0.017 -3.498 -2.486 -1.939 0.020 RESID 90 (I): -1.906 0.095 -2.868 -3.048 -2.488 1.312 RESID 91 (Q): 1.622 0.298 -3.918 -3.183 -3.187 0.234 RESID 92 (Y): -6.042 0.483 -2.990 -4.435 -6.585 -1.161 RESID 93 (V): -3.296 -0.143 -2.878 -1.184 -3.504 1.860 RESID 94 (A): 1.381 0.221 -1.797 -3.739 -2.548 -0.037 RESID 95 (S): -3.095 0.486 -1.900 -2.960 -1.447 0.153 RESID 96 (Y): -8.853 0.680 -5.334 -2.697 -5.095 -0.325 RESID 97 (K): -8.348 1.019 -1.806 -3.401 0.864 0.132 RESID 98 (V): -2.734 0.024 -4.467 -1.431 -1.176 1.346 RESID 99 (A): -2.616 0.331 -2.810 -3.147 -0.939 0.075 RESID 100 (H): -4.390 1.127 -3.431 -3.181 -2.403 0.702 RESID 101 (S): -6.598 -0.629 -3.446 -1.796 -3.487 0.148 RESID 102 (D): -2.345 0.396 -3.208 -3.497 -1.418 0.472 RESID 103 (D): -1.746 -0.040 -3.235 -4.309 -1.933 -0.417 RESID 104 (G): 5.402 ----- -5.661 -4.737 ----- -0.341 RESID 105 (V): 1.669 -0.317 -2.298 -2.223 -0.697 -0.125 RESID 106 (Q): -0.285 0.254 -1.754 -2.587 -0.945 0.833 RESID 107 (W): 2.608 -0.554 -4.539 0.742 1.293 1.285 RESID 108 (T): -0.054 0.007 -5.523 -4.580 -0.173 -0.087 RESID 109 (V): 2.890 1.074 -2.159 -5.142 -2.600 0.510 RESID 110 (Y): 18.406 -0.556 -2.005 1.618 -1.718 1.706 RESID 111 (E): 6.288 0.174 -3.751 -5.754 0.219 -0.653 RESID 112 (E): -8.296 -0.201 -3.004 -4.358 1.199 -0.781 RESID 113 (Q): 2.668 -0.815 -2.250 -2.076 -6.420 1.220 RESID 114 (G): -4.084 ----- -3.042 -2.973 ----- 0.225 RESID 115 (S): -1.458 0.022 -3.909 -3.744 -0.999 -0.525 RESID 116 (S): 1.008 -0.442 -2.503 -2.669 -2.370 0.163 RESID 117 (K): 6.091 -0.491 -4.146 -2.171 -3.176 0.290 RESID 118 (V): 12.639 0.029 -1.845 -1.881 -5.510 0.480 RESID 119 (F): 6.358 -0.808 -1.738 -0.900 -3.091 0.969 RESID 120 (Q): -4.765 -0.557 -2.592 -2.719 -3.364 0.280 RESID 121 (G): 1.972 ----- -4.183 -3.758 ----- 0.024 RESID 122 (N): 3.299 0.274 -4.993 -0.793 3.524 0.312 RESID 123 (L): -0.368 0.012 -2.743 -4.159 1.188 0.000 RESID 124 (D): -0.009 -0.108 -5.176 -5.338 -2.665 -1.031 RESID 125 (N): -12.024 -0.264 -5.755 -3.851 -2.971 -0.110 RESID 126 (N): -5.146 0.496 -0.843 -5.034 0.812 -0.484 RESID 127 (S): 7.454 -0.638 -1.440 -0.279 -6.455 1.730 RESID 128 (H): 3.181 -0.330 -0.739 -2.830 -2.247 0.590 RESID 129 (K): 1.401 0.076 -3.006 -3.367 -3.496 -0.536 RESID 130 (K): 6.239 0.103 -3.452 -3.405 -3.122 0.830 RESID 131 (N): -1.106 0.051 -4.947 -2.785 0.099 0.190 RESID 132 (I): -1.263 0.254 -2.810 -5.937 -2.722 -0.106 RESID 133 (F): 6.208 0.227 -1.905 -3.523 -1.571 0.121 RESID 134 (E): 3.104 -0.044 -2.423 -1.257 -2.877 -0.010 RESID 135 (K): -1.020 0.234 ----- -4.611 -2.040 -0.396 RESID 136 (P): ----- -0.652 -3.911 -1.800 -1.851 ----- RESID 137 (F): -4.599 0.497 -3.943 -7.052 -3.680 -1.266 RESID 138 (M): 0.252 0.417 -1.301 -5.841 -4.143 0.300 RESID 139 (A): 1.298 0.245 -2.522 -2.040 -1.384 0.884 RESID 140 (R): -3.046 -0.078 -5.209 -2.515 -5.464 -0.935 RESID 141 (Y): -4.096 0.560 0.491 -4.506 -1.748 0.429 RESID 142 (V): -0.319 0.602 -1.334 -0.878 -1.811 0.616 RESID 143 (R): 2.399 1.173 -1.599 -2.190 -0.834 0.834 RESID 144 (V): -2.401 -0.716 -2.659 -1.437 -5.114 0.217 RESID 145 (L): 1.801 -1.048 ----- -3.553 -8.658 -0.558 RESID 146 (P): ----- 0.839 -2.546 -1.514 -1.891 ----- RESID 147 (V): 3.590 -0.086 -4.265 -1.971 -2.873 0.422 RESID 148 (S): -5.107 -0.962 -1.207 -3.157 -0.994 -0.008 RESID 149 (W): -5.775 0.106 -4.788 -2.129 -3.504 0.016 RESID 150 (H): 0.769 -0.319 -2.726 -3.805 -5.436 0.206 RESID 151 (N): -1.099 -0.539 -1.745 -0.381 -4.850 -0.222 RESID 152 (R): 2.897 -0.297 -3.943 -3.543 0.964 0.494 RESID 153 (I): -9.791 -0.794 -5.494 -3.518 -2.229 -1.978 RESID 154 (T): 3.798 0.313 -3.353 -3.415 0.663 -2.048 RESID 155 (L): 2.408 -1.479 -1.038 -2.185 2.227 0.253 RESID 156 (R): 1.037 -0.873 -1.456 -0.392 -0.920 0.019 RESID 157 (L): -2.816 0.586 -2.619 -2.129 2.548 -1.015 RESID 158 (E): -3.569 -0.307 -3.472 -2.036 -0.179 0.331 RESID 159 (L): 5.292 0.164 -4.256 -3.310 0.709 0.701 RESID 160 (L): -1.461 -0.197 -3.136 -4.654 -3.227 -1.000 RESID 161 (G): 0.155 ----- -4.174 0.597 ----- 0.557 RESID 162 (C): -3.758 0.141 -3.842 -6.545 11.115 0.123 RESID 163 (L): 4.247 0.360 -1.430 -3.778 -0.203 0.141 DATA CS_STAT_INFO N RMS: 4.743 ppm Count: 148 Average Difference: -0.110 +/- 4.757 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 169 Average Difference: 0.070 +/- 0.539 ppm DATA CS_STAT_INFO C RMS: 3.230 ppm Count: 148 Average Difference: 2.876 +/- 1.475 ppm DATA CS_STAT_INFO CA RMS: 3.352 ppm Count: 155 Average Difference: 2.884 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 3.317 ppm Count: 141 Average Difference: 2.008 +/- 2.649 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 148 Average Difference: -0.032 +/- 0.747 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.137 0.203 RESID 3 (S): C 172.158 172.158 174.116 -1.958 RESID 3 (S): CA 55.596 55.596 58.059 -2.463 RESID 3 (S): CB 61.140 61.140 63.018 -1.878 RESID 4 (G): N 110.700 110.700 108.124 2.576 RESID 4 (G): C 171.344 171.344 175.148 -3.804 RESID 4 (G): CA 42.540 42.540 44.790 -2.250 RESID 4 (G): H 8.419 8.419 8.105 0.314 RESID 5 (H): N 118.750 118.750 121.554 -2.804 RESID 5 (H): HA 4.496 4.496 4.392 0.104 RESID 5 (H): C 173.122 173.122 175.928 -2.806 RESID 5 (H): CA 53.449 53.449 57.793 -4.344 RESID 5 (H): CB 27.900 27.900 30.311 -2.411 RESID 5 (H): H 8.310 8.310 8.465 -0.155 RESID 6 (G): N 110.625 110.625 103.716 6.909 RESID 6 (G): C 171.322 171.322 172.527 -1.205 RESID 6 (G): CA 42.572 42.572 44.791 -2.219 RESID 6 (G): H 8.414 8.414 8.080 0.334 RESID 7 (C): N 118.533 118.533 118.077 0.456 RESID 7 (C): HA 4.569 4.569 4.704 -0.135 RESID 7 (C): C 171.313 171.313 174.757 -3.444 RESID 7 (C): CA 53.315 53.315 57.927 -4.612 RESID 7 (C): CB 42.748 42.748 30.307 12.441 RESID 7 (C): H 8.322 8.322 8.204 0.118 RESID 8 (S): N 118.750 118.750 114.285 4.465 RESID 8 (S): HA 4.120 4.120 4.135 -0.015 RESID 8 (S): C 170.189 170.189 173.523 -3.334 RESID 8 (S): CA 54.031 54.031 58.799 -4.768 RESID 8 (S): CB 60.184 60.184 61.553 -1.369 RESID 8 (S): H 8.726 8.726 8.339 0.387 RESID 9 (E): N 122.438 122.438 119.957 2.481 RESID 9 (E): HA 4.389 4.389 4.886 -0.497 RESID 9 (E): CA 50.860 50.860 53.374 -2.514 RESID 9 (E): CB 27.660 27.660 30.257 -2.597 RESID 9 (E): H 8.372 8.372 8.343 0.029 RESID 10 (P): HA 4.560 4.560 4.461 0.099 RESID 10 (P): C 175.797 175.797 176.838 -1.041 RESID 10 (P): CA 59.984 59.984 62.733 -2.749 RESID 10 (P): CB 30.041 30.041 32.520 -2.478 RESID 11 (L): N 121.877 121.877 112.668 9.209 RESID 11 (L): HA 4.169 4.169 4.856 -0.687 RESID 11 (L): C 173.756 173.756 176.756 -3.000 RESID 11 (L): CA 52.713 52.713 55.187 -2.474 RESID 11 (L): CB 39.091 39.091 42.039 -2.948 RESID 11 (L): H 8.798 8.798 8.585 0.213 RESID 12 (G): N 102.751 102.751 107.241 -4.490 RESID 12 (G): C 172.634 172.634 174.201 -1.567 RESID 12 (G): CA 43.997 43.997 45.986 -1.989 RESID 12 (G): H 7.048 7.048 8.254 -1.206 RESID 13 (L): N 124.313 124.313 118.884 5.429 RESID 13 (L): HA 4.287 4.287 4.648 -0.361 RESID 13 (L): C 177.327 177.327 175.812 1.515 RESID 13 (L): CA 54.623 54.623 55.068 -0.445 RESID 13 (L): CB 37.747 37.747 42.713 -4.966 RESID 13 (L): H 9.924 9.924 7.866 2.058 RESID 14 (K): N 122.116 122.116 120.678 1.438 RESID 14 (K): HA 3.884 3.884 4.539 -0.655 RESID 14 (K): C 175.020 175.020 176.412 -1.392 RESID 14 (K): CA 57.131 57.131 57.604 -0.473 RESID 14 (K): CB 30.178 30.178 33.559 -3.381 RESID 14 (K): H 9.345 9.345 7.950 1.395 RESID 15 (N): N 112.751 112.751 116.119 -3.368 RESID 15 (N): HA 4.491 4.491 4.941 -0.450 RESID 15 (N): C 172.704 172.704 175.212 -2.508 RESID 15 (N): CA 48.998 48.998 53.237 -4.239 RESID 15 (N): CB 34.622 34.622 39.555 -4.933 RESID 15 (N): H 8.443 8.443 8.257 0.186 RESID 16 (N): N 109.313 109.313 118.575 -9.262 RESID 16 (N): HA 4.188 4.188 4.538 -0.350 RESID 16 (N): C 171.562 171.562 174.800 -3.238 RESID 16 (N): CA 49.103 49.103 55.131 -6.028 RESID 16 (N): CB 34.622 34.622 38.613 -3.991 RESID 16 (N): H 7.294 7.294 8.228 -0.934 RESID 17 (T): N 112.438 112.438 106.569 5.869 RESID 17 (T): HA 4.084 4.084 4.075 0.009 RESID 17 (T): C 174.861 174.861 174.193 0.668 RESID 17 (T): CA 62.123 62.123 62.294 -0.171 RESID 17 (T): CB 66.498 66.498 67.412 -0.914 RESID 17 (T): H 8.265 8.265 7.904 0.361 RESID 18 (I): N 124.313 124.313 122.239 2.074 RESID 18 (I): HA 4.187 4.187 4.044 0.143 RESID 18 (I): CA 54.910 54.910 59.170 -4.261 RESID 18 (I): CB 34.970 34.970 36.485 -1.515 RESID 18 (I): H 7.719 7.719 7.653 0.066 RESID 19 (P): HA 4.488 4.488 4.526 -0.038 RESID 19 (P): C 174.187 174.187 176.350 -2.163 RESID 19 (P): CA 59.682 59.682 62.328 -2.646 RESID 19 (P): CB 30.300 30.300 32.370 -2.070 RESID 20 (D): N 120.875 120.875 116.566 4.309 RESID 20 (D): HA 4.014 4.014 4.267 -0.253 RESID 20 (D): C 175.085 175.085 177.267 -2.182 RESID 20 (D): CA 55.248 55.248 55.496 -0.248 RESID 20 (D): CB 37.747 37.747 40.004 -2.257 RESID 20 (D): H 8.634 8.634 8.360 0.274 RESID 21 (S): N 110.286 110.286 115.225 -4.939 RESID 21 (S): HA 4.066 4.066 4.243 -0.177 RESID 21 (S): C 173.079 173.079 174.044 -0.965 RESID 21 (S): CA 57.230 57.230 58.733 -1.504 RESID 21 (S): CB 59.603 59.603 61.242 -1.639 RESID 21 (S): H 8.031 8.031 8.239 -0.208 RESID 22 (Q): N 119.938 119.938 116.267 3.671 RESID 22 (Q): HA 4.364 4.364 5.067 -0.703 RESID 22 (Q): C 172.098 172.098 175.560 -3.462 RESID 22 (Q): CA 53.998 53.998 55.304 -1.306 RESID 22 (Q): CB 26.110 26.110 30.128 -4.018 RESID 22 (Q): H 7.678 7.678 8.086 -0.408 RESID 23 (M): N 121.500 121.500 120.812 0.688 RESID 23 (M): HA 5.302 5.302 4.573 0.729 RESID 23 (M): C 170.918 170.918 174.355 -3.437 RESID 23 (M): CA 52.871 52.871 55.312 -2.441 RESID 23 (M): CB 31.500 31.500 36.090 -4.590 RESID 23 (M): H 7.883 7.883 7.569 0.314 RESID 24 (S): N 115.858 115.858 116.446 -0.588 RESID 24 (S): HA 4.623 4.623 4.837 -0.214 RESID 24 (S): C 173.500 173.500 172.092 1.408 RESID 24 (S): CA 54.611 54.611 57.916 -3.304 RESID 24 (S): CB 63.620 63.620 65.519 -1.899 RESID 24 (S): H 9.217 9.217 8.632 0.585 RESID 25 (A): N 118.063 118.063 125.352 -7.289 RESID 25 (A): HA 4.480 4.480 5.114 -0.634 RESID 25 (A): C 173.750 173.750 177.723 -3.973 RESID 25 (A): CA 48.998 48.998 49.838 -0.840 RESID 25 (A): CB 22.121 22.121 22.719 -0.598 RESID 25 (A): H 8.414 8.414 8.102 0.312 RESID 26 (S): N 115.209 115.209 116.098 -0.889 RESID 26 (S): HA 5.650 5.650 4.163 1.487 RESID 26 (S): C 172.409 172.409 174.643 -2.234 RESID 26 (S): CA 57.180 57.180 60.828 -3.648 RESID 26 (S): CB 63.080 63.080 63.072 0.008 RESID 26 (S): H 7.323 7.323 8.785 -1.462 RESID 27 (S): N 112.444 112.444 112.333 0.111 RESID 27 (S): HA 4.492 4.492 4.532 -0.040 RESID 27 (S): C 169.771 169.771 172.769 -2.998 RESID 27 (S): CA 55.860 55.860 57.875 -2.015 RESID 27 (S): CB 61.049 61.049 64.662 -3.612 RESID 27 (S): H 7.521 7.521 7.760 -0.239 RESID 28 (S): N 111.275 111.275 116.506 -5.231 RESID 28 (S): HA 5.231 5.231 4.844 0.387 RESID 28 (S): C 169.778 169.778 174.441 -4.663 RESID 28 (S): CA 55.940 55.940 55.995 -0.055 RESID 28 (S): CB 63.580 63.580 65.968 -2.388 RESID 28 (S): H 8.603 8.603 7.914 0.689 RESID 29 (Y): N 126.113 126.113 119.968 6.145 RESID 29 (Y): HA 4.126 4.126 4.133 -0.007 RESID 29 (Y): C 170.819 170.819 175.318 -4.499 RESID 29 (Y): CA 55.030 55.030 57.712 -2.682 RESID 29 (Y): CB 37.430 37.430 37.907 -0.477 RESID 29 (Y): H 8.348 8.348 8.055 0.293 RESID 30 (K): N 126.567 126.567 123.415 3.152 RESID 30 (K): HA 4.297 4.297 4.104 0.193 RESID 30 (K): CA 51.700 51.700 56.041 -4.341 RESID 30 (K): CB 30.900 30.900 33.317 -2.417 RESID 30 (K): H 7.681 7.681 7.883 -0.202 RESID 36 (A): HA 4.179 4.179 4.655 -0.476 RESID 36 (A): C 175.027 175.027 175.683 -0.656 RESID 36 (A): CA 50.873 50.873 51.640 -0.767 RESID 36 (A): CB 15.871 15.871 19.645 -3.775 RESID 37 (F): N 117.750 117.750 120.328 -2.578 RESID 37 (F): HA 4.683 4.683 4.651 0.032 RESID 37 (F): C 171.796 171.796 176.077 -4.281 RESID 37 (F): CA 52.425 52.425 57.231 -4.806 RESID 37 (F): CB 36.420 36.420 39.857 -3.437 RESID 37 (F): H 7.773 7.773 8.601 -0.828 RESID 38 (G): N 103.376 103.376 108.001 -4.625 RESID 38 (G): C 170.875 170.875 174.059 -3.184 RESID 38 (G): CA 42.122 42.122 44.868 -2.746 RESID 38 (G): H 6.889 6.889 7.921 -1.032 RESID 39 (W): N 120.563 120.563 123.914 -3.351 RESID 39 (W): HA 4.493 4.493 4.438 0.055 RESID 39 (W): CA 53.373 53.373 59.949 -6.576 RESID 39 (W): CB 27.747 27.747 30.465 -2.718 RESID 39 (W): H 8.014 8.014 8.847 -0.833 RESID 41 (P): HA 4.095 4.095 4.763 -0.668 RESID 41 (P): C 175.123 175.123 175.407 -0.284 RESID 41 (P): CA 62.474 62.474 63.296 -0.822 RESID 41 (P): CB 28.530 28.530 32.431 -3.901 RESID 42 (H): N 107.438 107.438 110.740 -3.302 RESID 42 (H): HA 5.363 5.363 4.252 1.111 RESID 42 (H): C 172.797 172.797 174.293 -1.496 RESID 42 (H): CA 54.623 54.623 56.376 -1.753 RESID 42 (H): CB 26.496 26.496 27.475 -0.979 RESID 42 (H): H 7.095 7.095 8.469 -1.374 RESID 43 (L): N 119.077 119.077 117.498 1.579 RESID 43 (L): HA 4.124 4.124 4.630 -0.506 RESID 43 (L): C 177.068 177.068 177.628 -0.560 RESID 43 (L): CA 51.500 51.500 54.643 -3.143 RESID 43 (L): CB 38.010 38.010 42.469 -4.459 RESID 43 (L): H 7.362 7.362 8.013 -0.651 RESID 44 (G): N 109.626 109.626 107.014 2.612 RESID 44 (G): C 171.943 171.943 175.276 -3.333 RESID 44 (G): CA 46.497 46.497 45.225 1.272 RESID 44 (G): H 8.259 8.259 8.377 -0.118 RESID 45 (R): N 123.688 123.688 118.241 5.447 RESID 45 (R): HA 4.648 4.648 4.091 0.557 RESID 45 (R): C 172.685 172.685 176.045 -3.360 RESID 45 (R): CA 51.878 51.878 58.279 -6.401 RESID 45 (R): CB 31.146 31.146 30.187 0.959 RESID 45 (R): H 8.346 8.346 7.873 0.473 RESID 46 (L): N 125.010 125.010 119.370 5.640 RESID 46 (L): HA 3.546 3.546 4.536 -0.990 RESID 46 (L): C 172.320 172.320 174.820 -2.500 RESID 46 (L): CA 53.212 53.212 55.278 -2.066 RESID 46 (L): CB 41.790 41.790 42.926 -1.137 RESID 46 (L): H 7.469 7.469 7.854 -0.385 RESID 47 (D): N 119.625 119.625 118.615 1.010 RESID 47 (D): HA 4.250 4.250 4.205 0.045 RESID 47 (D): C 173.206 173.206 175.699 -2.493 RESID 47 (D): CA 53.373 53.373 55.333 -1.960 RESID 47 (D): CB 36.496 36.496 39.861 -3.365 RESID 47 (D): H 10.297 10.297 8.562 1.735 RESID 48 (N): N 119.313 119.313 116.320 2.993 RESID 48 (N): HA 4.606 4.606 4.442 0.164 RESID 48 (N): C 173.770 173.770 175.658 -1.888 RESID 48 (N): CA 52.123 52.123 54.054 -1.931 RESID 48 (N): CB 34.622 34.622 39.143 -4.521 RESID 48 (N): H 8.217 8.217 7.787 0.430 RESID 49 (Q): N 124.313 124.313 122.606 1.707 RESID 49 (Q): HA 4.638 4.638 4.044 0.594 RESID 49 (Q): C 172.453 172.453 176.891 -4.438 RESID 49 (Q): CA 51.498 51.498 57.019 -5.521 RESID 49 (Q): CB 28.997 28.997 29.058 -0.061 RESID 49 (Q): H 8.295 8.295 8.422 -0.127 RESID 50 (G): N 108.063 108.063 110.080 -2.017 RESID 50 (G): C 169.975 169.975 174.035 -4.060 RESID 50 (G): CA 40.872 40.872 45.453 -4.581 RESID 50 (G): H 8.043 8.043 8.664 -0.621 RESID 51 (K): N 119.219 119.219 120.299 -1.080 RESID 51 (K): HA 3.785 3.785 4.403 -0.618 RESID 51 (K): C 174.102 174.102 177.244 -3.142 RESID 51 (K): CA 56.329 56.329 56.554 -0.226 RESID 51 (K): CB 29.670 29.670 32.466 -2.796 RESID 51 (K): H 8.073 8.073 8.210 -0.137 RESID 52 (I): N 116.500 116.500 120.737 -4.237 RESID 52 (I): HA 2.700 2.700 3.704 -1.004 RESID 52 (I): C 173.399 173.399 175.904 -2.505 RESID 52 (I): CA 58.373 58.373 63.131 -4.758 RESID 52 (I): CB 33.997 33.997 38.473 -4.476 RESID 52 (I): H 7.254 7.254 8.223 -0.969 RESID 53 (N): N 124.000 124.000 113.230 10.770 RESID 53 (N): HA 4.414 4.414 4.435 -0.021 RESID 53 (N): C 167.748 167.748 173.860 -6.112 RESID 53 (N): CA 49.623 49.623 53.781 -4.158 RESID 53 (N): CB 35.247 35.247 37.027 -1.780 RESID 53 (N): H 7.006 7.006 8.770 -1.764 RESID 54 (A): N 115.563 115.563 116.903 -1.340 RESID 54 (A): HA 4.543 4.543 4.315 0.228 RESID 54 (A): C 171.262 171.262 175.035 -3.773 RESID 54 (A): CA 47.747 47.747 51.244 -3.497 RESID 54 (A): CB 20.871 20.871 21.063 -0.192 RESID 54 (A): H 6.848 6.848 7.333 -0.485 RESID 55 (W): N 116.500 116.500 124.965 -8.465 RESID 55 (W): HA 4.780 4.780 4.751 0.029 RESID 55 (W): C 174.076 174.076 174.454 -0.378 RESID 55 (W): CA 53.373 53.373 57.581 -4.208 RESID 55 (W): CB 26.496 26.496 30.353 -3.857 RESID 55 (W): H 7.579 7.579 8.298 -0.719 RESID 56 (T): N 124.938 124.938 122.097 2.841 RESID 56 (T): HA 4.751 4.751 4.908 -0.157 RESID 56 (T): C 169.682 169.682 173.006 -3.324 RESID 56 (T): CA 56.498 56.498 59.063 -2.565 RESID 56 (T): CB 69.624 69.624 71.850 -2.226 RESID 56 (T): H 7.493 7.493 7.781 -0.288 RESID 57 (A): N 126.813 126.813 121.974 4.839 RESID 57 (A): HA 3.680 3.680 4.311 -0.631 RESID 57 (A): C 175.139 175.139 176.588 -1.449 RESID 57 (A): CA 48.373 48.373 50.208 -1.835 RESID 57 (A): CB 16.496 16.496 20.218 -3.721 RESID 57 (A): H 6.501 6.501 7.696 -1.195 RESID 58 (Q): N 121.188 121.188 120.378 0.810 RESID 58 (Q): HA 4.639 4.639 4.148 0.491 RESID 58 (Q): C 172.093 172.093 177.586 -5.493 RESID 58 (Q): CA 56.720 56.720 58.226 -1.506 RESID 58 (Q): CB 26.140 26.140 28.800 -2.660 RESID 58 (Q): H 8.608 8.608 8.204 0.404 RESID 59 (S): N 109.483 109.483 114.343 -4.860 RESID 59 (S): HA 4.285 4.285 4.320 -0.035 RESID 59 (S): C 171.207 171.207 173.066 -1.859 RESID 59 (S): CA 52.930 52.930 57.963 -5.033 RESID 59 (S): CB 63.130 63.130 62.867 0.263 RESID 59 (S): H 6.743 6.743 8.442 -1.699 RESID 60 (N): N 119.313 119.313 116.101 3.212 RESID 60 (N): HA 3.983 3.983 4.028 -0.045 RESID 60 (N): C 170.818 170.818 173.370 -2.552 RESID 60 (N): CA 47.747 47.747 53.878 -6.131 RESID 60 (N): CB 33.997 33.997 37.584 -3.587 RESID 60 (N): H 8.145 8.145 8.161 -0.016 RESID 61 (S): N 117.331 117.331 113.068 4.263 RESID 61 (S): HA 4.581 4.581 4.554 0.027 RESID 61 (S): C 169.688 169.688 173.674 -3.986 RESID 61 (S): CA 54.030 54.030 56.442 -2.412 RESID 61 (S): CB 62.306 62.306 64.657 -2.351 RESID 61 (S): H 6.349 6.349 7.411 -1.062 RESID 62 (A): N 123.063 123.063 122.165 0.898 RESID 62 (A): HA 4.625 4.625 4.580 0.045 RESID 62 (A): C 175.129 175.129 176.826 -1.697 RESID 62 (A): CA 50.248 50.248 52.601 -2.353 RESID 62 (A): CB 15.871 15.871 18.562 -2.692 RESID 62 (A): H 8.812 8.812 8.534 0.278 RESID 63 (K): N 117.895 117.895 115.699 2.196 RESID 63 (K): HA 4.467 4.467 4.428 0.039 RESID 63 (K): C 173.977 173.977 175.694 -1.717 RESID 63 (K): CA 53.351 53.351 55.388 -2.037 RESID 63 (K): CB 29.777 29.777 32.099 -2.322 RESID 63 (K): H 8.107 8.107 7.834 0.273 RESID 64 (E): N 119.625 119.625 120.680 -1.055 RESID 64 (E): HA 4.350 4.350 3.804 0.546 RESID 64 (E): CA 52.410 52.410 55.777 -3.367 RESID 64 (E): CB 27.230 27.230 30.081 -2.851 RESID 64 (E): H 7.389 7.389 7.329 0.060 RESID 65 (W): N 111.188 111.188 121.553 -10.365 RESID 65 (W): HA 5.004 5.004 5.209 -0.205 RESID 65 (W): C 169.955 169.955 173.742 -3.787 RESID 65 (W): CA 53.373 53.373 54.656 -1.283 RESID 65 (W): CB 28.372 28.372 31.410 -3.038 RESID 65 (W): H 8.747 8.747 8.387 0.360 RESID 66 (L): N 119.000 119.000 124.745 -5.745 RESID 66 (L): HA 4.184 4.184 4.696 -0.512 RESID 66 (L): C 171.627 171.627 174.535 -2.908 RESID 66 (L): CA 50.880 50.880 53.297 -2.417 RESID 66 (L): CB 42.040 42.040 45.010 -2.970 RESID 66 (L): H 7.322 7.322 8.639 -1.317 RESID 67 (Q): N 126.813 126.813 125.636 1.177 RESID 67 (Q): HA 5.473 5.473 4.796 0.677 RESID 67 (Q): C 170.955 170.955 173.923 -2.968 RESID 67 (Q): CA 51.498 51.498 53.237 -1.739 RESID 67 (Q): CB 31.450 31.450 32.638 -1.188 RESID 67 (Q): H 9.649 9.649 9.155 0.494 RESID 68 (V): N 123.688 123.688 122.951 0.737 RESID 68 (V): HA 4.553 4.553 4.580 -0.027 RESID 68 (V): C 171.409 171.409 174.292 -2.883 RESID 68 (V): CA 58.373 58.373 60.966 -2.593 RESID 68 (V): CB 33.372 33.372 32.773 0.599 RESID 68 (V): H 9.274 9.274 8.487 0.787 RESID 69 (D): N 125.563 125.563 127.471 -1.908 RESID 69 (D): HA 4.728 4.728 5.170 -0.442 RESID 69 (D): C 173.626 173.626 174.976 -1.350 RESID 69 (D): CA 49.523 49.523 53.096 -3.572 RESID 69 (D): CB 39.057 39.057 43.208 -4.151 RESID 69 (D): H 8.697 8.697 8.516 0.181 RESID 70 (L): N 124.313 124.313 127.186 -2.873 RESID 70 (L): HA 3.995 3.995 4.564 -0.569 RESID 70 (L): C 176.284 176.284 178.027 -1.743 RESID 70 (L): CA 53.360 53.360 54.371 -1.011 RESID 70 (L): CB 38.995 38.995 43.424 -4.429 RESID 70 (L): H 9.392 9.392 8.877 0.515 RESID 71 (G): N 111.501 111.501 105.514 5.987 RESID 71 (G): C 169.373 169.373 175.632 -6.259 RESID 71 (G): CA 42.747 42.747 46.612 -3.865 RESID 71 (G): H 9.004 9.004 8.116 0.888 RESID 72 (T): N 112.126 112.126 113.680 -1.554 RESID 72 (T): HA 4.165 4.165 4.364 -0.199 RESID 72 (T): C 168.700 168.700 173.785 -5.085 RESID 72 (T): CA 56.498 56.498 61.437 -4.939 RESID 72 (T): CB 66.498 66.498 69.461 -2.963 RESID 72 (T): H 7.314 7.314 7.902 -0.588 RESID 73 (Q): N 120.250 120.250 120.244 0.006 RESID 73 (Q): HA 3.844 3.844 4.207 -0.363 RESID 73 (Q): C 172.891 172.891 174.505 -1.614 RESID 73 (Q): CA 53.998 53.998 56.847 -2.849 RESID 73 (Q): CB 26.496 26.496 28.124 -1.628 RESID 73 (Q): H 7.837 7.837 8.213 -0.376 RESID 74 (R): N 124.313 124.313 122.483 1.830 RESID 74 (R): HA 4.627 4.627 4.764 -0.137 RESID 74 (R): C 171.255 171.255 175.499 -4.244 RESID 74 (R): CA 50.248 50.248 53.860 -3.612 RESID 74 (R): CB 30.872 30.872 33.256 -2.384 RESID 74 (R): H 8.445 8.445 8.065 0.380 RESID 75 (Q): N 121.188 121.188 124.449 -3.261 RESID 75 (Q): HA 4.643 4.643 4.529 0.114 RESID 75 (Q): C 171.250 171.250 175.520 -4.270 RESID 75 (Q): CA 53.141 53.141 55.944 -2.803 RESID 75 (Q): CB 26.549 26.549 29.041 -2.493 RESID 75 (Q): H 8.554 8.554 8.783 -0.229 RESID 76 (V): N 130.250 130.250 122.336 7.914 RESID 76 (V): HA 4.254 4.254 4.693 -0.439 RESID 76 (V): C 172.746 172.746 175.580 -2.834 RESID 76 (V): CA 60.248 60.248 60.440 -0.192 RESID 76 (V): CB 28.997 28.997 32.863 -3.866 RESID 76 (V): H 8.880 8.880 8.970 -0.090 RESID 77 (T): N 113.376 113.376 119.029 -5.653 RESID 77 (T): HA 4.386 4.386 4.633 -0.247 RESID 77 (T): C 172.844 172.844 174.349 -1.505 RESID 77 (T): CA 58.373 58.373 62.552 -4.179 RESID 77 (T): CB 67.748 67.748 69.403 -1.655 RESID 77 (T): H 9.274 9.274 9.145 0.129 RESID 78 (G): N 110.563 110.563 108.763 1.800 RESID 78 (G): C 168.437 168.437 171.713 -3.276 RESID 78 (G): CA 43.372 43.372 45.565 -2.193 RESID 78 (G): H 7.637 7.637 7.547 0.090 RESID 79 (I): N 117.729 117.729 116.898 0.831 RESID 79 (I): HA 4.807 4.807 5.118 -0.311 RESID 79 (I): C 168.322 168.322 173.452 -5.130 RESID 79 (I): CA 56.969 56.969 59.304 -2.335 RESID 79 (I): CB 39.529 39.529 42.307 -2.778 RESID 79 (I): H 8.401 8.401 8.890 -0.489 RESID 80 (I): N 124.625 124.625 123.353 1.272 RESID 80 (I): HA 5.065 5.065 4.839 0.226 RESID 80 (I): C 172.553 172.553 173.676 -1.123 RESID 80 (I): CA 57.123 57.123 59.131 -2.008 RESID 80 (I): CB 38.372 38.372 42.479 -4.107 RESID 80 (I): H 8.599 8.599 8.777 -0.178 RESID 81 (T): N 112.126 112.126 125.515 -13.389 RESID 81 (T): HA 5.563 5.563 5.400 0.163 RESID 81 (T): C 171.547 171.547 173.798 -2.251 RESID 81 (T): CA 57.123 57.123 60.728 -3.605 RESID 81 (T): CB 70.249 70.249 71.095 -0.846 RESID 81 (T): H 8.116 8.116 8.241 -0.125 RESID 82 (Q): N 124.313 124.313 123.629 0.684 RESID 82 (Q): HA 4.738 4.738 4.587 0.151 RESID 82 (Q): C 173.459 173.459 174.411 -0.952 RESID 82 (Q): CA 51.840 51.840 53.985 -2.145 RESID 82 (Q): CB 33.430 33.430 33.650 -0.220 RESID 82 (Q): H 8.833 8.833 8.542 0.291 RESID 83 (G): N 112.703 112.703 105.624 7.079 RESID 83 (G): C 170.042 170.042 172.419 -2.377 RESID 83 (G): CA 41.939 41.939 43.258 -1.319 RESID 83 (G): H 8.898 8.898 7.769 1.129 RESID 84 (A): N 119.938 119.938 121.929 -1.991 RESID 84 (A): HA 4.619 4.619 5.018 -0.399 RESID 84 (A): C 171.587 171.587 175.076 -3.489 RESID 84 (A): CA 50.248 50.248 50.637 -0.389 RESID 84 (A): CB 18.371 18.371 21.980 -3.609 RESID 84 (A): H 9.176 9.176 8.143 1.033 RESID 85 (R): N 118.063 118.063 117.728 0.335 RESID 85 (R): HA 5.149 5.149 4.670 0.479 RESID 85 (R): C 171.346 171.346 173.813 -2.467 RESID 85 (R): CA 52.123 52.123 55.355 -3.232 RESID 85 (R): CB 31.497 31.497 32.949 -1.452 RESID 85 (R): H 8.219 8.219 8.652 -0.433 RESID 86 (D): N 123.688 123.688 117.830 5.858 RESID 86 (D): HA 4.930 4.930 4.884 0.046 RESID 86 (D): C 173.298 173.298 176.067 -2.769 RESID 86 (D): CA 50.248 50.248 55.005 -4.757 RESID 86 (D): CB 39.622 39.622 42.100 -2.478 RESID 86 (D): H 8.325 8.325 8.739 -0.414 RESID 87 (F): N 125.563 125.563 117.558 8.005 RESID 87 (F): HA 3.917 3.917 4.455 -0.538 RESID 87 (F): C 172.922 172.922 174.649 -1.727 RESID 87 (F): CA 57.123 57.123 58.110 -0.987 RESID 87 (F): CB 33.997 33.997 39.253 -5.256 RESID 87 (F): H 8.835 8.835 7.718 1.117 RESID 88 (G): N 104.822 104.822 108.984 -4.162 RESID 88 (G): C 168.629 168.629 173.581 -4.952 RESID 88 (G): CA 42.480 42.480 45.624 -3.144 RESID 88 (G): H 8.333 8.333 8.664 -0.331 RESID 89 (H): N 119.318 119.318 117.328 1.990 RESID 89 (H): HA 4.684 4.684 4.610 0.074 RESID 89 (H): C 171.863 171.863 174.395 -2.532 RESID 89 (H): CA 52.883 52.883 54.326 -1.443 RESID 89 (H): CB 27.840 27.840 29.987 -2.147 RESID 89 (H): H 8.020 8.020 7.918 0.102 RESID 90 (I): N 119.318 119.318 120.937 -1.619 RESID 90 (I): HA 3.883 3.883 3.732 0.151 RESID 90 (I): C 172.641 172.641 175.358 -2.717 RESID 90 (I): CA 60.214 60.214 63.060 -2.846 RESID 90 (I): CB 35.531 35.531 37.266 -1.735 RESID 90 (I): H 9.123 9.123 7.851 1.272 RESID 91 (Q): N 126.188 126.188 125.454 0.734 RESID 91 (Q): HA 5.230 5.230 4.423 0.807 RESID 91 (Q): C 170.761 170.761 174.567 -3.806 RESID 91 (Q): CA 51.251 51.251 54.168 -2.917 RESID 91 (Q): CB 29.010 29.010 31.898 -2.888 RESID 91 (Q): H 8.569 8.569 8.056 0.513 RESID 92 (Y): N 114.001 114.001 113.804 0.197 RESID 92 (Y): HA 5.207 5.207 4.826 0.381 RESID 92 (Y): C 170.556 170.556 173.531 -2.975 RESID 92 (Y): CA 53.998 53.998 57.396 -3.398 RESID 92 (Y): CB 35.872 35.872 39.681 -3.809 RESID 92 (Y): H 7.808 7.808 8.723 -0.915 RESID 93 (V): N 121.500 121.500 120.331 1.169 RESID 93 (V): HA 4.291 4.291 4.369 -0.078 RESID 93 (V): C 171.985 171.985 175.154 -3.169 RESID 93 (V): CA 61.498 61.498 62.239 -0.741 RESID 93 (V): CB 29.622 29.622 33.223 -3.601 RESID 93 (V): H 10.249 10.249 8.702 1.547 RESID 94 (A): N 133.375 133.375 128.893 4.482 RESID 94 (A): HA 5.049 5.049 4.849 0.200 RESID 94 (A): C 176.128 176.128 177.242 -1.114 RESID 94 (A): CA 49.623 49.623 52.998 -3.375 RESID 94 (A): CB 17.121 17.121 20.192 -3.071 RESID 94 (A): H 9.007 9.007 9.191 -0.184 RESID 95 (S): N 113.404 113.404 117.227 -3.823 RESID 95 (S): HA 5.243 5.243 5.316 -0.073 RESID 95 (S): C 170.956 170.956 173.441 -2.485 RESID 95 (S): CA 55.936 55.936 57.059 -1.123 RESID 95 (S): CB 61.880 61.880 63.894 -2.014 RESID 95 (S): H 8.130 8.130 8.003 0.127 RESID 96 (Y): N 117.750 117.750 122.208 -4.458 RESID 96 (Y): HA 5.427 5.427 5.159 0.268 RESID 96 (Y): C 169.423 169.423 173.844 -4.421 RESID 96 (Y): CA 54.735 54.735 55.866 -1.131 RESID 96 (Y): CB 37.570 37.570 40.791 -3.221 RESID 96 (Y): H 8.421 8.421 8.577 -0.156 RESID 97 (K): N 119.641 119.641 123.507 -3.866 RESID 97 (K): HA 5.311 5.311 4.649 0.662 RESID 97 (K): C 172.713 172.713 174.652 -1.939 RESID 97 (K): CA 52.245 52.245 55.504 -3.259 RESID 97 (K): CB 34.100 34.100 34.310 -0.210 RESID 97 (K): H 9.256 9.256 8.494 0.762 RESID 98 (V): N 121.813 121.813 125.618 -3.805 RESID 98 (V): HA 5.063 5.063 4.705 0.358 RESID 98 (V): C 170.680 170.680 174.579 -3.899 RESID 98 (V): CA 58.998 58.998 61.323 -2.325 RESID 98 (V): CB 32.747 32.747 33.077 -0.330 RESID 98 (V): H 9.971 9.971 8.658 1.313 RESID 99 (A): N 126.813 126.813 130.138 -3.325 RESID 99 (A): HA 5.654 5.654 5.041 0.613 RESID 99 (A): C 173.000 173.000 175.427 -2.427 RESID 99 (A): CA 46.497 46.497 49.744 -3.247 RESID 99 (A): CB 21.496 21.496 22.779 -1.283 RESID 99 (A): H 9.149 9.149 9.087 0.062 RESID 100 (H): N 116.813 116.813 120.441 -3.628 RESID 100 (H): HA 5.894 5.894 4.775 1.119 RESID 100 (H): C 170.442 170.442 174.101 -3.659 RESID 100 (H): CA 51.498 51.498 54.277 -2.779 RESID 100 (H): CB 30.872 30.872 33.536 -2.664 RESID 100 (H): H 9.177 9.177 8.822 0.355 RESID 101 (S): N 112.837 112.837 118.237 -5.400 RESID 101 (S): HA 4.716 4.716 5.482 -0.766 RESID 101 (S): C 171.390 171.390 174.307 -2.917 RESID 101 (S): CA 54.580 54.580 56.560 -1.980 RESID 101 (S): CB 61.560 61.560 65.412 -3.852 RESID 101 (S): H 8.715 8.715 8.740 -0.025 RESID 102 (D): N 126.188 126.188 123.895 2.293 RESID 102 (D): HA 5.124 5.124 4.721 0.403 RESID 102 (D): C 173.389 173.389 176.872 -3.483 RESID 102 (D): CA 52.941 52.941 56.047 -3.106 RESID 102 (D): CB 39.625 39.625 41.175 -1.550 RESID 102 (D): H 9.113 9.113 8.781 0.332 RESID 103 (D): N 117.555 117.555 118.170 -0.615 RESID 103 (D): HA 4.685 4.685 4.735 -0.050 RESID 103 (D): C 174.017 174.017 176.597 -2.580 RESID 103 (D): CA 50.520 50.520 54.213 -3.693 RESID 103 (D): CB 39.240 39.240 41.852 -2.612 RESID 103 (D): H 7.977 7.977 8.278 -0.301 RESID 104 (G): N 112.126 112.126 107.006 5.120 RESID 104 (G): C 169.676 169.676 175.076 -5.400 RESID 104 (G): CA 41.497 41.497 45.547 -4.050 RESID 104 (G): H 8.199 8.199 8.302 -0.103 RESID 105 (V): N 121.188 121.188 120.289 0.899 RESID 105 (V): HA 3.783 3.783 4.323 -0.540 RESID 105 (V): C 172.402 172.402 174.788 -2.386 RESID 105 (V): CA 60.873 60.873 63.205 -2.332 RESID 105 (V): CB 31.497 31.497 32.304 -0.808 RESID 105 (V): H 7.968 7.968 7.882 0.086 RESID 106 (Q): N 120.875 120.875 121.777 -0.902 RESID 106 (Q): HA 4.382 4.382 4.150 0.232 RESID 106 (Q): C 173.365 173.365 174.688 -1.323 RESID 106 (Q): CA 51.797 51.797 55.054 -3.257 RESID 106 (Q): CB 26.496 26.496 28.048 -1.552 RESID 106 (Q): H 8.891 8.891 7.982 0.909 RESID 107 (W): N 128.688 128.688 126.190 2.498 RESID 107 (W): HA 4.392 4.392 4.946 -0.554 RESID 107 (W): C 172.642 172.642 176.483 -3.841 RESID 107 (W): CA 54.623 54.623 53.749 0.874 RESID 107 (W): CB 28.997 28.997 28.573 0.424 RESID 107 (W): H 8.938 8.938 7.983 0.955 RESID 108 (T): N 121.500 121.500 121.578 -0.078 RESID 108 (T): HA 4.200 4.200 4.368 -0.168 RESID 108 (T): C 170.541 170.541 173.912 -3.371 RESID 108 (T): CA 58.998 58.998 63.130 -4.133 RESID 108 (T): CB 67.748 67.748 68.545 -0.797 RESID 108 (T): H 8.967 8.967 9.050 -0.083 RESID 109 (V): N 128.063 128.063 123.431 4.632 RESID 109 (V): HA 4.163 4.163 4.118 0.045 RESID 109 (V): C 173.011 173.011 174.755 -1.744 RESID 109 (V): CA 59.623 59.623 59.416 0.207 RESID 109 (V): CB 28.997 28.997 33.211 -4.214 RESID 109 (V): H 8.720 8.720 7.927 0.793 RESID 110 (Y): N 129.625 129.625 119.754 9.871 RESID 110 (Y): HA 4.134 4.134 4.773 -0.639 RESID 110 (Y): C 172.043 172.043 175.122 -3.079 RESID 110 (Y): CA 57.742 57.742 57.075 0.667 RESID 110 (Y): CB 36.040 36.040 38.642 -2.602 RESID 110 (Y): H 9.250 9.250 8.420 0.830 RESID 111 (E): N 128.688 128.688 122.176 6.512 RESID 111 (E): HA 4.582 4.582 4.791 -0.209 RESID 111 (E): C 171.799 171.799 175.953 -4.154 RESID 111 (E): CA 51.498 51.498 54.875 -3.377 RESID 111 (E): CB 30.872 30.872 31.529 -0.657 RESID 111 (E): H 7.531 7.531 8.556 -1.025 RESID 112 (E): N 116.640 116.640 118.147 -1.507 RESID 112 (E): HA 4.231 4.231 4.519 -0.288 RESID 112 (E): C 173.234 173.234 176.456 -3.222 RESID 112 (E): CA 53.373 53.373 57.228 -3.855 RESID 112 (E): CB 31.497 31.497 31.682 -0.185 RESID 112 (E): H 8.032 8.032 8.813 -0.781 RESID 113 (Q): N 120.026 120.026 118.130 1.896 RESID 113 (Q): HA 3.805 3.805 4.506 -0.701 RESID 113 (Q): C 173.764 173.764 176.027 -2.263 RESID 113 (Q): CA 53.756 53.756 55.651 -1.895 RESID 113 (Q): CB 23.750 23.750 28.742 -4.992 RESID 113 (Q): H 9.371 9.371 7.875 1.496 RESID 114 (G): N 104.938 104.938 110.614 -5.676 RESID 114 (G): C 171.267 171.267 174.816 -3.549 RESID 114 (G): CA 42.747 42.747 45.957 -3.210 RESID 114 (G): H 8.749 8.749 8.862 -0.113 RESID 115 (S): N 113.391 113.391 113.543 -0.152 RESID 115 (S): HA 4.689 4.689 4.490 0.199 RESID 115 (S): C 170.661 170.661 174.405 -3.744 RESID 115 (S): CA 53.998 53.998 57.561 -3.563 RESID 115 (S): CB 62.940 62.940 64.453 -1.513 RESID 115 (S): H 7.480 7.480 8.099 -0.619 RESID 116 (S): N 118.362 118.362 116.179 2.183 RESID 116 (S): HA 4.127 4.127 4.301 -0.174 RESID 116 (S): C 171.149 171.149 173.610 -2.461 RESID 116 (S): CA 56.520 56.520 59.102 -2.582 RESID 116 (S): CB 60.320 60.320 62.715 -2.395 RESID 116 (S): H 8.617 8.617 8.396 0.221 RESID 117 (K): N 127.630 127.630 120.613 7.017 RESID 117 (K): HA 4.115 4.115 4.503 -0.388 RESID 117 (K): C 171.604 171.604 175.272 -3.668 RESID 117 (K): CA 52.780 52.780 55.379 -2.599 RESID 117 (K): CB 31.100 31.100 34.458 -3.358 RESID 117 (K): H 8.393 8.393 8.211 0.182 RESID 118 (V): N 128.063 128.063 115.590 12.473 RESID 118 (V): HA 4.031 4.031 4.311 -0.280 RESID 118 (V): C 173.267 173.267 175.101 -1.834 RESID 118 (V): CA 58.998 58.998 59.791 -0.793 RESID 118 (V): CB 27.747 27.747 33.103 -5.356 RESID 118 (V): H 8.486 8.486 8.132 0.354 RESID 119 (F): N 128.375 128.375 119.808 8.567 RESID 119 (F): HA 3.955 3.955 4.653 -0.698 RESID 119 (F): C 173.331 173.331 174.464 -1.133 RESID 119 (F): CA 55.873 55.873 56.098 -0.225 RESID 119 (F): CB 36.497 36.497 41.040 -4.543 RESID 119 (F): H 9.197 9.197 8.432 0.765 RESID 120 (Q): N 119.938 119.938 121.228 -1.290 RESID 120 (Q): HA 3.980 3.980 4.960 -0.981 RESID 120 (Q): C 172.287 172.287 176.547 -4.260 RESID 120 (Q): CA 53.373 53.373 54.616 -1.243 RESID 120 (Q): CB 25.871 25.871 30.893 -5.022 RESID 120 (Q): H 8.798 8.798 8.392 0.406 RESID 121 (G): N 112.751 112.751 112.155 0.596 RESID 121 (G): C 169.807 169.807 173.696 -3.889 RESID 121 (G): CA 40.872 40.872 44.160 -3.288 RESID 121 (G): H 7.969 7.969 8.505 -0.536 RESID 122 (N): N 119.938 119.938 116.199 3.739 RESID 122 (N): HA 4.297 4.297 4.528 -0.231 RESID 122 (N): C 169.146 169.146 173.747 -4.601 RESID 122 (N): CA 53.373 53.373 52.206 1.167 RESID 122 (N): CB 40.872 40.872 39.820 1.052 RESID 122 (N): H 8.279 8.279 7.754 0.525 RESID 123 (L): N 114.313 114.313 119.930 -5.617 RESID 123 (L): HA 3.848 3.848 3.803 0.045 RESID 123 (L): C 172.092 172.092 175.214 -3.122 RESID 123 (L): CA 51.498 51.498 53.951 -2.453 RESID 123 (L): CB 41.497 41.497 41.288 0.209 RESID 123 (L): H 8.416 8.416 8.256 0.160 RESID 124 (D): N 115.563 115.563 120.388 -4.825 RESID 124 (D): HA 3.976 3.976 4.832 -0.856 RESID 124 (D): C 171.626 171.626 175.627 -4.001 RESID 124 (D): CA 50.040 50.040 53.793 -3.753 RESID 124 (D): CB 37.480 37.480 43.588 -6.108 RESID 124 (D): H 6.768 6.768 7.718 -0.950 RESID 125 (N): N 106.813 106.813 120.312 -13.499 RESID 125 (N): HA 4.503 4.503 4.444 0.059 RESID 125 (N): C 170.395 170.395 176.682 -6.287 RESID 125 (N): CA 52.123 52.123 55.045 -2.922 RESID 125 (N): CB 35.247 35.247 38.773 -3.526 RESID 125 (N): H 8.638 8.638 8.798 -0.160 RESID 126 (N): N 113.376 113.376 116.533 -3.157 RESID 126 (N): HA 5.091 5.091 4.463 0.628 RESID 126 (N): C 174.859 174.859 174.464 0.395 RESID 126 (N): CA 50.248 50.248 55.468 -5.220 RESID 126 (N): CB 39.622 39.622 38.878 0.744 RESID 126 (N): H 7.781 7.781 8.392 -0.611 RESID 127 (S): N 121.403 121.403 108.889 12.514 RESID 127 (S): HA 3.972 3.972 4.533 -0.561 RESID 127 (S): C 171.620 171.620 172.624 -1.004 RESID 127 (S): CA 57.630 57.630 58.271 -0.641 RESID 127 (S): CB 58.515 58.515 64.246 -5.731 RESID 127 (S): H 9.296 9.296 7.436 1.860 RESID 128 (H): N 123.065 123.065 122.248 0.817 RESID 128 (H): HA 4.528 4.528 4.670 -0.142 RESID 128 (H): C 173.986 173.986 175.615 -1.629 RESID 128 (H): CA 52.123 52.123 56.116 -3.993 RESID 128 (H): CB 29.622 29.622 31.454 -1.832 RESID 128 (H): H 9.011 9.011 8.798 0.213 RESID 129 (K): N 122.465 122.465 114.580 7.885 RESID 129 (K): HA 4.717 4.717 4.402 0.315 RESID 129 (K): C 171.766 171.766 175.105 -3.339 RESID 129 (K): CA 52.172 52.172 56.690 -4.518 RESID 129 (K): CB 31.037 31.037 33.915 -2.878 RESID 129 (K): H 8.282 8.282 8.050 0.232 RESID 130 (K): N 134.203 134.203 117.635 16.568 RESID 130 (K): HA 5.071 5.071 4.672 0.399 RESID 130 (K): C 172.047 172.047 175.115 -3.068 RESID 130 (K): CA 51.820 51.820 56.937 -5.117 RESID 130 (K): CB 31.150 31.150 34.124 -2.974 RESID 130 (K): H 9.318 9.318 8.349 0.969 RESID 131 (N): N 124.625 124.625 117.429 7.196 RESID 131 (N): HA 5.062 5.062 4.958 0.104 RESID 131 (N): C 169.738 169.738 173.188 -3.450 RESID 131 (N): CA 49.623 49.623 53.337 -3.714 RESID 131 (N): CB 40.247 40.247 42.739 -2.492 RESID 131 (N): H 9.109 9.109 8.156 0.953 RESID 132 (I): N 120.250 120.250 120.915 -0.665 RESID 132 (I): HA 4.181 4.181 4.384 -0.203 RESID 132 (I): C 173.527 173.527 175.467 -1.940 RESID 132 (I): CA 55.873 55.873 59.574 -3.701 RESID 132 (I): CB 36.497 36.497 40.870 -4.373 RESID 132 (I): H 8.528 8.528 8.081 0.447 RESID 133 (F): N 126.500 126.500 118.571 7.929 RESID 133 (F): HA 4.747 4.747 4.730 0.017 RESID 133 (F): C 173.046 173.046 175.519 -2.473 RESID 133 (F): CA 52.748 52.748 56.453 -3.705 RESID 133 (F): CB 34.622 34.622 37.730 -3.108 RESID 133 (F): H 7.928 7.928 8.613 -0.685 RESID 134 (E): N 125.250 125.250 120.840 4.410 RESID 134 (E): HA 4.067 4.067 3.760 0.307 RESID 134 (E): C 174.143 174.143 176.499 -2.356 RESID 134 (E): CA 56.498 56.498 57.357 -0.859 RESID 134 (E): CB 27.121 27.121 29.602 -2.481 RESID 134 (E): H 8.537 8.537 7.434 1.103 RESID 135 (K): N 116.343 116.343 118.220 -1.877 RESID 135 (K): HA 4.872 4.872 4.629 0.243 RESID 135 (K): CA 50.045 50.045 55.262 -5.217 RESID 135 (K): CB 30.255 30.255 33.543 -3.288 RESID 135 (K): H 7.819 7.819 7.758 0.061 RESID 136 (P): HA 4.279 4.279 5.281 -1.002 RESID 136 (P): C 172.119 172.119 175.839 -3.720 RESID 136 (P): CA 61.117 61.117 62.873 -1.756 RESID 136 (P): CB 30.550 30.550 32.742 -2.192 RESID 137 (F): N 115.563 115.563 117.325 -1.762 RESID 137 (F): HA 5.053 5.053 4.603 0.450 RESID 137 (F): C 170.026 170.026 174.011 -3.985 RESID 137 (F): CA 50.248 50.248 57.611 -7.363 RESID 137 (F): CB 38.372 38.372 43.001 -4.629 RESID 137 (F): H 6.978 6.978 8.117 -1.139 RESID 138 (M): N 118.375 118.375 120.544 -2.169 RESID 138 (M): HA 5.435 5.435 5.156 0.279 RESID 138 (M): C 173.738 173.738 174.951 -1.213 RESID 138 (M): CA 49.623 49.623 55.502 -5.879 RESID 138 (M): CB 29.160 29.160 32.482 -3.322 RESID 138 (M): H 8.373 8.373 8.731 -0.358 RESID 139 (A): N 124.000 124.000 127.916 -3.916 RESID 139 (A): HA 4.902 4.902 4.713 0.189 RESID 139 (A): C 172.524 172.524 175.454 -2.930 RESID 139 (A): CA 49.623 49.623 51.152 -1.529 RESID 139 (A): CB 21.496 21.496 22.348 -0.852 RESID 139 (A): H 9.138 9.138 8.930 0.208 RESID 140 (R): N 118.375 118.375 121.425 -3.050 RESID 140 (R): HA 4.793 4.793 4.855 -0.062 RESID 140 (R): C 169.878 169.878 175.101 -5.223 RESID 140 (R): CA 53.935 53.935 56.270 -2.334 RESID 140 (R): CB 29.432 29.432 34.958 -5.526 RESID 140 (R): H 7.584 7.584 8.712 -1.128 RESID 141 (Y): N 114.631 114.631 118.940 -4.309 RESID 141 (Y): HA 5.770 5.770 5.356 0.414 RESID 141 (Y): C 173.531 173.531 173.023 0.508 RESID 141 (Y): CA 52.569 52.569 57.281 -4.712 RESID 141 (Y): CB 40.260 40.260 41.800 -1.540 RESID 141 (Y): H 8.703 8.703 8.436 0.267 RESID 142 (V): N 120.250 120.250 120.360 -0.110 RESID 142 (V): HA 5.143 5.143 4.379 0.764 RESID 142 (V): C 171.686 171.686 172.973 -1.287 RESID 142 (V): CA 58.373 58.373 59.000 -0.627 RESID 142 (V): CB 33.997 33.997 35.447 -1.450 RESID 142 (V): H 9.028 9.028 8.599 0.429 RESID 143 (R): N 125.250 125.250 122.410 2.840 RESID 143 (R): HA 5.674 5.674 4.368 1.306 RESID 143 (R): C 172.376 172.376 173.797 -1.421 RESID 143 (R): CA 51.498 51.498 54.386 -2.888 RESID 143 (R): CB 33.060 33.060 33.821 -0.761 RESID 143 (R): H 9.607 9.607 8.679 0.928 RESID 144 (V): N 121.188 121.188 124.005 -2.817 RESID 144 (V): HA 4.321 4.321 5.258 -0.937 RESID 144 (V): C 171.779 171.779 174.023 -2.244 RESID 144 (V): CA 59.623 59.623 60.156 -0.533 RESID 144 (V): CB 30.247 30.247 35.084 -4.837 RESID 144 (V): H 8.708 8.708 8.726 -0.018 RESID 145 (L): N 127.200 127.200 127.411 -0.211 RESID 145 (L): HA 4.226 4.226 5.152 -0.926 RESID 145 (L): CA 48.621 48.621 51.776 -3.155 RESID 145 (L): CB 38.177 38.177 46.131 -7.954 RESID 145 (L): H 8.806 8.806 9.191 -0.385 RESID 146 (P): HA 4.465 4.465 4.818 -0.353 RESID 146 (P): C 172.968 172.968 175.916 -2.948 RESID 146 (P): CA 61.286 61.286 63.021 -1.735 RESID 146 (P): CB 30.337 30.337 32.753 -2.416 RESID 147 (V): N 124.000 124.000 120.399 3.601 RESID 147 (V): HA 4.267 4.267 4.463 -0.196 RESID 147 (V): C 172.048 172.048 176.379 -4.331 RESID 147 (V): CA 60.873 60.873 62.984 -2.111 RESID 147 (V): CB 30.872 30.872 33.707 -2.835 RESID 147 (V): H 9.072 9.072 8.949 0.123 RESID 148 (S): N 111.753 111.753 116.543 -4.790 RESID 148 (S): HA 3.739 3.739 4.880 -1.141 RESID 148 (S): C 171.417 171.417 172.870 -1.453 RESID 148 (S): CA 54.550 54.550 57.841 -3.291 RESID 148 (S): CB 63.030 63.030 64.678 -1.648 RESID 148 (S): H 7.938 7.938 8.222 -0.284 RESID 149 (W): N 118.688 118.688 123.433 -4.745 RESID 149 (W): HA 5.193 5.193 5.435 -0.242 RESID 149 (W): C 169.612 169.612 174.332 -4.720 RESID 149 (W): CA 53.373 53.373 55.137 -1.764 RESID 149 (W): CB 27.747 27.747 31.790 -4.043 RESID 149 (W): H 7.892 7.892 8.079 -0.187 RESID 150 (H): N 120.563 120.563 120.765 -0.202 RESID 150 (H): HA 4.419 4.419 4.718 -0.299 RESID 150 (H): C 172.754 172.754 175.394 -2.640 RESID 150 (H): CA 52.380 52.380 55.559 -3.179 RESID 150 (H): CB 27.232 27.232 32.322 -5.090 RESID 150 (H): H 8.910 8.910 8.794 0.116 RESID 151 (N): N 120.234 120.234 122.079 -1.845 RESID 151 (N): HA 3.817 3.817 4.297 -0.480 RESID 151 (N): C 172.802 172.802 174.410 -1.608 RESID 151 (N): CA 55.790 55.790 55.970 -0.180 RESID 151 (N): CB 33.860 33.860 38.628 -4.768 RESID 151 (N): H 8.834 8.834 9.033 -0.199 RESID 152 (R): N 120.345 120.345 117.833 2.512 RESID 152 (R): HA 4.284 4.284 4.698 -0.414 RESID 152 (R): C 170.460 170.460 174.223 -3.763 RESID 152 (R): CA 52.088 52.088 55.559 -3.471 RESID 152 (R): CB 32.910 32.910 32.934 -0.024 RESID 152 (R): H 8.857 8.857 8.351 0.506 RESID 153 (I): N 117.125 117.125 124.898 -7.773 RESID 153 (I): HA 3.092 3.092 3.914 -0.822 RESID 153 (I): C 169.144 169.144 174.672 -5.528 RESID 153 (I): CA 58.998 58.998 62.099 -3.101 RESID 153 (I): CB 34.622 34.622 36.545 -1.923 RESID 153 (I): H 6.456 6.456 8.610 -2.154 RESID 154 (T): N 126.813 126.813 122.558 4.255 RESID 154 (T): HA 5.250 5.250 4.757 0.493 RESID 154 (T): C 170.209 170.209 173.646 -3.437 RESID 154 (T): CA 57.748 57.748 61.409 -3.661 RESID 154 (T): CB 69.624 69.624 69.162 0.462 RESID 154 (T): H 5.970 5.970 8.231 -2.261 RESID 155 (L): N 123.766 123.766 125.824 -2.058 RESID 155 (L): HA 3.699 3.699 5.242 -1.543 RESID 155 (L): C 172.607 172.607 174.763 -2.156 RESID 155 (L): CA 51.640 51.640 53.015 -1.375 RESID 155 (L): CB 47.818 47.818 46.850 0.968 RESID 155 (L): H 9.256 9.256 8.323 0.933 RESID 156 (R): N 120.868 120.868 118.390 2.478 RESID 156 (R): HA 3.825 3.825 4.724 -0.899 RESID 156 (R): C 172.255 172.255 174.750 -2.495 RESID 156 (R): CA 54.072 54.072 55.234 -1.162 RESID 156 (R): CB 33.362 33.362 31.593 1.768 RESID 156 (R): H 8.576 8.576 8.757 -0.181 RESID 157 (L): N 120.471 120.471 126.771 -6.300 RESID 157 (L): HA 5.327 5.327 4.625 0.702 RESID 157 (L): C 172.753 172.753 176.966 -4.213 RESID 157 (L): CA 52.052 52.052 53.672 -1.620 RESID 157 (L): CB 45.176 45.176 40.417 4.759 RESID 157 (L): H 7.711 7.711 8.670 -0.959 RESID 158 (E): N 120.250 120.250 124.957 -4.707 RESID 158 (E): HA 4.408 4.408 4.704 -0.296 RESID 158 (E): C 171.389 171.389 175.046 -3.657 RESID 158 (E): CA 52.440 52.440 54.498 -2.058 RESID 158 (E): CB 33.990 33.990 33.364 0.626 RESID 158 (E): H 8.877 8.877 8.635 0.242 RESID 159 (L): N 126.250 126.250 121.392 4.858 RESID 159 (L): HA 5.047 5.047 4.784 0.263 RESID 159 (L): C 171.438 171.438 175.136 -3.698 RESID 159 (L): CA 50.437 50.437 53.972 -3.535 RESID 159 (L): CB 44.175 44.175 43.755 0.420 RESID 159 (L): H 9.110 9.110 8.501 0.609 RESID 160 (L): N 119.938 119.938 120.657 -0.719 RESID 160 (L): HA 5.106 5.106 5.567 -0.461 RESID 160 (L): C 173.932 173.932 177.309 -3.377 RESID 160 (L): CA 48.998 48.998 52.666 -3.668 RESID 160 (L): CB 41.497 41.497 44.718 -3.221 RESID 160 (L): H 8.016 8.016 8.767 -0.751 RESID 161 (G): N 108.063 108.063 108.669 -0.606 RESID 161 (G): C 169.525 169.525 173.140 -3.615 RESID 161 (G): CA 44.622 44.622 44.711 -0.089 RESID 161 (G): H 8.995 8.995 8.604 0.391 RESID 162 (C): N 116.188 116.188 119.798 -3.610 RESID 162 (C): HA 5.056 5.056 4.772 0.284 RESID 162 (C): C 171.731 171.731 174.750 -3.019 RESID 162 (C): CA 52.123 52.123 57.834 -5.711 RESID 162 (C): CB 39.080 39.080 28.199 10.881 RESID 162 (C): H 8.206 8.206 8.276 -0.070 RESID 163 (L): N 124.938 124.938 120.251 4.687 RESID 163 (L): HA 4.230 4.230 3.955 0.275 RESID 163 (L): C 173.587 173.587 176.277 -2.690 RESID 163 (L): CA 52.123 52.123 56.209 -4.086 RESID 163 (L): CB 40.247 40.247 40.246 0.001 RESID 163 (L): H 8.511 8.511 8.251 0.260 N HA C CA CB H RESID 4 (G): 2.576 ----- -3.804 -2.250 ----- 0.314 RESID 5 (H): -2.804 0.104 -2.806 -4.344 -2.411 -0.155 RESID 6 (G): 6.909 ----- -1.205 -2.219 ----- 0.334 RESID 7 (C): 0.456 -0.135 -3.444 -4.612 12.441 0.118 RESID 8 (S): 4.465 -0.015 -3.334 -4.768 -1.369 0.387 RESID 9 (E): 2.481 -0.497 ----- -2.514 -2.597 0.029 RESID 10 (P): ----- 0.099 -1.041 -2.749 -2.478 ----- RESID 11 (L): 9.209 -0.687 -3.000 -2.474 -2.948 0.213 RESID 12 (G): -4.490 ----- -1.567 -1.989 ----- -1.206 RESID 13 (L): 5.429 -0.361 1.515 -0.445 -4.966 2.058 RESID 14 (K): 1.438 -0.655 -1.392 -0.473 -3.381 1.395 RESID 15 (N): -3.368 -0.450 -2.508 -4.239 -4.933 0.186 RESID 16 (N): -9.262 -0.350 -3.238 -6.028 -3.991 -0.934 RESID 17 (T): 5.869 0.009 0.668 -0.171 -0.914 0.361 RESID 18 (I): 2.074 0.143 ----- -4.261 -1.515 0.066 RESID 19 (P): ----- -0.038 -2.163 -2.646 -2.070 ----- RESID 20 (D): 4.309 -0.253 -2.182 -0.248 -2.257 0.274 RESID 21 (S): -4.939 -0.177 -0.965 -1.504 -1.639 -0.208 RESID 22 (Q): 3.671 -0.703 -3.462 -1.306 -4.018 -0.408 RESID 23 (M): 0.688 0.729 -3.437 -2.441 -4.590 0.314 RESID 24 (S): -0.588 -0.214 1.408 -3.304 -1.899 0.585 RESID 25 (A): -7.289 -0.634 -3.973 -0.840 -0.598 0.312 RESID 26 (S): -0.889 1.487 -2.234 -3.648 0.008 -1.462 RESID 27 (S): 0.111 -0.040 -2.998 -2.015 -3.612 -0.239 RESID 28 (S): -5.231 0.387 -4.663 -0.055 -2.388 0.689 RESID 29 (Y): 6.145 -0.007 -4.499 -2.682 -0.477 0.293 RESID 30 (K): 3.152 0.193 ----- -4.341 -2.417 -0.202 RESID 36 (A): ----- -0.476 -0.656 -0.767 -3.775 ----- RESID 37 (F): -2.578 0.032 -4.281 -4.806 -3.437 -0.828 RESID 38 (G): -4.625 ----- -3.184 -2.746 ----- -1.032 RESID 39 (W): -3.351 0.055 ----- -6.576 -2.718 -0.833 RESID 41 (P): ----- -0.668 -0.284 -0.822 -3.901 ----- RESID 42 (H): -3.302 1.111 -1.496 -1.753 -0.979 -1.374 RESID 43 (L): 1.579 -0.506 -0.560 -3.143 -4.459 -0.651 RESID 44 (G): 2.612 ----- -3.333 1.272 ----- -0.118 RESID 45 (R): 5.447 0.557 -3.360 -6.401 0.959 0.473 RESID 46 (L): 5.640 -0.990 -2.500 -2.066 -1.137 -0.385 RESID 47 (D): 1.010 0.045 -2.493 -1.960 -3.365 1.735 RESID 48 (N): 2.993 0.164 -1.888 -1.931 -4.521 0.430 RESID 49 (Q): 1.707 0.594 -4.438 -5.521 -0.061 -0.127 RESID 50 (G): -2.017 ----- -4.060 -4.581 ----- -0.621 RESID 51 (K): -1.080 -0.618 -3.142 -0.226 -2.796 -0.137 RESID 52 (I): -4.237 -1.004 -2.505 -4.758 -4.476 -0.969 RESID 53 (N): 10.770 -0.021 -6.112 -4.158 -1.780 -1.764 RESID 54 (A): -1.340 0.228 -3.773 -3.497 -0.192 -0.485 RESID 55 (W): -8.465 0.029 -0.378 -4.208 -3.857 -0.719 RESID 56 (T): 2.841 -0.157 -3.324 -2.565 -2.226 -0.288 RESID 57 (A): 4.839 -0.631 -1.449 -1.835 -3.721 -1.195 RESID 58 (Q): 0.810 0.491 -5.493 -1.506 -2.660 0.404 RESID 59 (S): -4.860 -0.035 -1.859 -5.033 0.263 -1.699 RESID 60 (N): 3.212 -0.045 -2.552 -6.131 -3.587 -0.016 RESID 61 (S): 4.263 0.027 -3.986 -2.412 -2.351 -1.062 RESID 62 (A): 0.898 0.045 -1.697 -2.353 -2.692 0.278 RESID 63 (K): 2.196 0.039 -1.717 -2.037 -2.322 0.273 RESID 64 (E): -1.055 0.546 ----- -3.367 -2.851 0.060 RESID 65 (W): -10.365 -0.205 -3.787 -1.283 -3.038 0.360 RESID 66 (L): -5.745 -0.512 -2.908 -2.417 -2.970 -1.317 RESID 67 (Q): 1.177 0.677 -2.968 -1.739 -1.188 0.494 RESID 68 (V): 0.737 -0.027 -2.883 -2.593 0.599 0.787 RESID 69 (D): -1.908 -0.442 -1.350 -3.572 -4.151 0.181 RESID 70 (L): -2.873 -0.569 -1.743 -1.011 -4.429 0.515 RESID 71 (G): 5.987 ----- -6.259 -3.865 ----- 0.888 RESID 72 (T): -1.554 -0.199 -5.085 -4.939 -2.963 -0.588 RESID 73 (Q): 0.006 -0.363 -1.614 -2.849 -1.628 -0.376 RESID 74 (R): 1.830 -0.137 -4.244 -3.612 -2.384 0.380 RESID 75 (Q): -3.261 0.114 -4.270 -2.803 -2.493 -0.229 RESID 76 (V): 7.914 -0.439 -2.834 -0.192 -3.866 -0.090 RESID 77 (T): -5.653 -0.247 -1.505 -4.179 -1.655 0.129 RESID 78 (G): 1.800 ----- -3.276 -2.193 ----- 0.090 RESID 79 (I): 0.831 -0.311 -5.130 -2.335 -2.778 -0.489 RESID 80 (I): 1.272 0.226 -1.123 -2.008 -4.107 -0.178 RESID 81 (T): -13.389 0.163 -2.251 -3.605 -0.846 -0.125 RESID 82 (Q): 0.684 0.151 -0.952 -2.145 -0.220 0.291 RESID 83 (G): 7.079 ----- -2.377 -1.319 ----- 1.129 RESID 84 (A): -1.991 -0.399 -3.489 -0.389 -3.609 1.033 RESID 85 (R): 0.335 0.479 -2.467 -3.232 -1.452 -0.433 RESID 86 (D): 5.858 0.046 -2.769 -4.757 -2.478 -0.414 RESID 87 (F): 8.005 -0.538 -1.727 -0.987 -5.256 1.117 RESID 88 (G): -4.162 ----- -4.952 -3.144 ----- -0.331 RESID 89 (H): 1.990 0.074 -2.532 -1.443 -2.147 0.102 RESID 90 (I): -1.619 0.151 -2.717 -2.846 -1.735 1.272 RESID 91 (Q): 0.734 0.807 -3.806 -2.917 -2.888 0.513 RESID 92 (Y): 0.197 0.381 -2.975 -3.398 -3.809 -0.915 RESID 93 (V): 1.169 -0.078 -3.169 -0.741 -3.601 1.547 RESID 94 (A): 4.482 0.200 -1.114 -3.375 -3.071 -0.184 RESID 95 (S): -3.823 -0.073 -2.485 -1.123 -2.014 0.127 RESID 96 (Y): -4.458 0.268 -4.421 -1.131 -3.221 -0.156 RESID 97 (K): -3.866 0.662 -1.939 -3.259 -0.210 0.762 RESID 98 (V): -3.805 0.358 -3.899 -2.325 -0.330 1.313 RESID 99 (A): -3.325 0.613 -2.427 -3.247 -1.283 0.062 RESID 100 (H): -3.628 1.119 -3.659 -2.779 -2.664 0.355 RESID 101 (S): -5.400 -0.766 -2.917 -1.980 -3.852 -0.025 RESID 102 (D): 2.293 0.403 -3.483 -3.106 -1.550 0.332 RESID 103 (D): -0.615 -0.050 -2.580 -3.693 -2.612 -0.301 RESID 104 (G): 5.120 ----- -5.400 -4.050 ----- -0.103 RESID 105 (V): 0.899 -0.540 -2.386 -2.332 -0.808 0.086 RESID 106 (Q): -0.902 0.232 -1.323 -3.257 -1.552 0.909 RESID 107 (W): 2.498 -0.554 -3.841 0.874 0.424 0.955 RESID 108 (T): -0.078 -0.168 -3.371 -4.133 -0.797 -0.083 RESID 109 (V): 4.632 0.045 -1.744 0.207 -4.214 0.793 RESID 110 (Y): 9.871 -0.639 -3.079 0.667 -2.602 0.830 RESID 111 (E): 6.512 -0.209 -4.154 -3.377 -0.657 -1.025 RESID 112 (E): -1.507 -0.288 -3.222 -3.855 -0.185 -0.781 RESID 113 (Q): 1.896 -0.701 -2.263 -1.895 -4.992 1.496 RESID 114 (G): -5.676 ----- -3.549 -3.210 ----- -0.113 RESID 115 (S): -0.152 0.199 -3.744 -3.563 -1.513 -0.619 RESID 116 (S): 2.183 -0.174 -2.461 -2.582 -2.395 0.221 RESID 117 (K): 7.017 -0.388 -3.668 -2.599 -3.358 0.182 RESID 118 (V): 12.473 -0.280 -1.834 -0.793 -5.356 0.354 RESID 119 (F): 8.567 -0.698 -1.133 -0.225 -4.543 0.765 RESID 120 (Q): -1.290 -0.981 -4.260 -1.243 -5.022 0.406 RESID 121 (G): 0.596 ----- -3.889 -3.288 ----- -0.536 RESID 122 (N): 3.739 -0.231 -4.601 1.167 1.052 0.525 RESID 123 (L): -5.617 0.045 -3.122 -2.453 0.209 0.160 RESID 124 (D): -4.825 -0.856 -4.001 -3.753 -6.108 -0.950 RESID 125 (N): -13.499 0.059 -6.287 -2.922 -3.526 -0.160 RESID 126 (N): -3.157 0.628 0.395 -5.220 0.744 -0.611 RESID 127 (S): 12.514 -0.561 -1.004 -0.641 -5.731 1.860 RESID 128 (H): 0.817 -0.142 -1.629 -3.993 -1.832 0.213 RESID 129 (K): 7.885 0.315 -3.339 -4.518 -2.878 0.232 RESID 130 (K): 16.568 0.399 -3.068 -5.117 -2.974 0.969 RESID 131 (N): 7.196 0.104 -3.450 -3.714 -2.492 0.953 RESID 132 (I): -0.665 -0.203 -1.940 -3.701 -4.373 0.447 RESID 133 (F): 7.929 0.017 -2.473 -3.705 -3.108 -0.685 RESID 134 (E): 4.410 0.307 -2.356 -0.859 -2.481 1.103 RESID 135 (K): -1.877 0.243 ----- -5.217 -3.288 0.061 RESID 136 (P): ----- -1.002 -3.720 -1.756 -2.192 ----- RESID 137 (F): -1.762 0.450 -3.985 -7.363 -4.629 -1.139 RESID 138 (M): -2.169 0.279 -1.213 -5.879 -3.322 -0.358 RESID 139 (A): -3.916 0.189 -2.930 -1.529 -0.852 0.208 RESID 140 (R): -3.050 -0.062 -5.223 -2.334 -5.526 -1.128 RESID 141 (Y): -4.309 0.414 0.508 -4.712 -1.540 0.267 RESID 142 (V): -0.110 0.764 -1.287 -0.627 -1.450 0.429 RESID 143 (R): 2.840 1.306 -1.421 -2.888 -0.761 0.928 RESID 144 (V): -2.817 -0.937 -2.244 -0.533 -4.837 -0.018 RESID 145 (L): -0.211 -0.926 ----- -3.155 -7.954 -0.385 RESID 146 (P): ----- -0.353 -2.948 -1.735 -2.416 ----- RESID 147 (V): 3.601 -0.196 -4.331 -2.111 -2.835 0.123 RESID 148 (S): -4.790 -1.141 -1.453 -3.291 -1.648 -0.284 RESID 149 (W): -4.745 -0.242 -4.720 -1.764 -4.043 -0.187 RESID 150 (H): -0.202 -0.299 -2.640 -3.179 -5.090 0.116 RESID 151 (N): -1.845 -0.480 -1.608 -0.180 -4.768 -0.199 RESID 152 (R): 2.512 -0.414 -3.763 -3.471 -0.024 0.506 RESID 153 (I): -7.773 -0.822 -5.528 -3.101 -1.923 -2.154 RESID 154 (T): 4.255 0.493 -3.437 -3.661 0.462 -2.261 RESID 155 (L): -2.058 -1.543 -2.156 -1.375 0.968 0.933 RESID 156 (R): 2.478 -0.899 -2.495 -1.162 1.768 -0.181 RESID 157 (L): -6.300 0.702 -4.213 -1.620 4.759 -0.959 RESID 158 (E): -4.707 -0.296 -3.657 -2.058 0.626 0.242 RESID 159 (L): 4.858 0.263 -3.698 -3.535 0.420 0.609 RESID 160 (L): -0.719 -0.461 -3.377 -3.668 -3.221 -0.751 RESID 161 (G): -0.606 ----- -3.615 -0.089 ----- 0.391 RESID 162 (C): -3.610 0.284 -3.019 -5.711 10.881 -0.070 RESID 163 (L): 4.687 0.275 -2.690 -4.086 0.001 0.260 DATA CS_STAT_INFO N RMS: 4.897 ppm Count: 148 Average Difference: -0.409 +/- 4.897 ppm DATA CS_STAT_INFO HA RMS: 0.541 ppm Count: 169 Average Difference: 0.105 +/- 0.532 ppm DATA CS_STAT_INFO C RMS: 3.145 ppm Count: 148 Average Difference: 2.810 +/- 1.417 ppm DATA CS_STAT_INFO CA RMS: 3.138 ppm Count: 155 Average Difference: 2.679 +/- 1.639 ppm DATA CS_STAT_INFO CB RMS: 3.303 ppm Count: 141 Average Difference: 2.191 +/- 2.480 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 148 Average Difference: -0.020 +/- 0.754 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.340 4.340 4.909 -0.569 RESID 3 (S): C 172.158 172.158 173.608 -1.450 RESID 3 (S): CA 55.596 55.596 57.298 -1.702 RESID 3 (S): CB 61.140 61.140 64.828 -3.688 RESID 4 (G): N 110.700 110.700 109.059 1.641 RESID 4 (G): C 171.344 171.344 173.605 -2.261 RESID 4 (G): CA 42.540 42.540 44.667 -2.127 RESID 4 (G): H 8.419 8.419 8.352 0.067 RESID 5 (H): N 118.750 118.750 118.474 0.276 RESID 5 (H): HA 4.496 4.496 4.680 -0.184 RESID 5 (H): C 173.122 173.122 175.412 -2.290 RESID 5 (H): CA 53.449 53.449 57.012 -3.563 RESID 5 (H): CB 27.900 27.900 30.610 -2.711 RESID 5 (H): H 8.310 8.310 8.205 0.105 RESID 6 (G): N 110.625 110.625 106.756 3.869 RESID 6 (G): C 171.322 171.322 174.308 -2.986 RESID 6 (G): CA 42.572 42.572 44.838 -2.266 RESID 6 (G): H 8.414 8.414 8.482 -0.068 RESID 7 (C): N 118.533 118.533 118.685 -0.152 RESID 7 (C): HA 4.569 4.569 4.491 0.078 RESID 7 (C): C 171.313 171.313 176.103 -4.790 RESID 7 (C): CA 53.315 53.315 60.331 -7.016 RESID 7 (C): CB 42.748 42.748 27.369 15.379 RESID 7 (C): H 8.322 8.322 8.447 -0.125 RESID 8 (S): N 118.750 118.750 118.084 0.666 RESID 8 (S): HA 4.120 4.120 4.288 -0.168 RESID 8 (S): C 170.189 170.189 173.734 -3.545 RESID 8 (S): CA 54.031 54.031 58.814 -4.783 RESID 8 (S): CB 60.184 60.184 62.486 -2.302 RESID 8 (S): H 8.726 8.726 8.238 0.488 RESID 9 (E): N 122.438 122.438 125.464 -3.026 RESID 9 (E): HA 4.389 4.389 4.812 -0.423 RESID 9 (E): CA 50.860 50.860 53.208 -2.348 RESID 9 (E): CB 27.660 27.660 30.962 -3.302 RESID 9 (E): H 8.372 8.372 8.415 -0.043 RESID 10 (P): HA 4.560 4.560 4.423 0.137 RESID 10 (P): C 175.797 175.797 176.655 -0.858 RESID 10 (P): CA 59.984 59.984 62.735 -2.751 RESID 10 (P): CB 30.041 30.041 32.599 -2.558 RESID 11 (L): N 121.877 121.877 111.684 10.193 RESID 11 (L): HA 4.169 4.169 4.795 -0.626 RESID 11 (L): C 173.756 173.756 176.577 -2.821 RESID 11 (L): CA 52.713 52.713 55.178 -2.465 RESID 11 (L): CB 39.091 39.091 42.841 -3.750 RESID 11 (L): H 8.798 8.798 8.216 0.582 RESID 12 (G): N 102.751 102.751 105.936 -3.185 RESID 12 (G): C 172.634 172.634 173.971 -1.337 RESID 12 (G): CA 43.997 43.997 45.905 -1.908 RESID 12 (G): H 7.048 7.048 8.183 -1.135 RESID 13 (L): N 124.313 124.313 119.008 5.305 RESID 13 (L): HA 4.287 4.287 4.605 -0.318 RESID 13 (L): C 177.327 177.327 176.069 1.258 RESID 13 (L): CA 54.623 54.623 55.269 -0.645 RESID 13 (L): CB 37.747 37.747 42.875 -5.128 RESID 13 (L): H 9.924 9.924 8.014 1.910 RESID 14 (K): N 122.116 122.116 119.908 2.208 RESID 14 (K): HA 3.884 3.884 4.362 -0.478 RESID 14 (K): C 175.020 175.020 177.048 -2.028 RESID 14 (K): CA 57.131 57.131 57.058 0.073 RESID 14 (K): CB 30.178 30.178 33.737 -3.559 RESID 14 (K): H 9.345 9.345 7.877 1.468 RESID 15 (N): N 112.751 112.751 116.652 -3.901 RESID 15 (N): HA 4.491 4.491 4.835 -0.344 RESID 15 (N): C 172.704 172.704 176.287 -3.583 RESID 15 (N): CA 48.998 48.998 53.613 -4.615 RESID 15 (N): CB 34.622 34.622 39.924 -5.302 RESID 15 (N): H 8.443 8.443 8.558 -0.115 RESID 16 (N): N 109.313 109.313 118.513 -9.200 RESID 16 (N): HA 4.188 4.188 4.484 -0.296 RESID 16 (N): C 171.562 171.562 174.853 -3.291 RESID 16 (N): CA 49.103 49.103 54.820 -5.717 RESID 16 (N): CB 34.622 34.622 38.785 -4.163 RESID 16 (N): H 7.294 7.294 8.428 -1.134 RESID 17 (T): N 112.438 112.438 107.623 4.815 RESID 17 (T): HA 4.084 4.084 4.088 -0.004 RESID 17 (T): C 174.861 174.861 173.814 1.047 RESID 17 (T): CA 62.123 62.123 62.473 -0.350 RESID 17 (T): CB 66.498 66.498 67.365 -0.867 RESID 17 (T): H 8.265 8.265 7.974 0.291 RESID 18 (I): N 124.313 124.313 122.626 1.687 RESID 18 (I): HA 4.187 4.187 4.258 -0.071 RESID 18 (I): CA 54.910 54.910 58.334 -3.424 RESID 18 (I): CB 34.970 34.970 36.635 -1.665 RESID 18 (I): H 7.719 7.719 7.943 -0.224 RESID 19 (P): HA 4.488 4.488 4.439 0.049 RESID 19 (P): C 174.187 174.187 176.508 -2.321 RESID 19 (P): CA 59.682 59.682 62.212 -2.530 RESID 19 (P): CB 30.300 30.300 32.264 -1.964 RESID 20 (D): N 120.875 120.875 119.607 1.268 RESID 20 (D): HA 4.014 4.014 4.706 -0.692 RESID 20 (D): C 175.085 175.085 175.762 -0.677 RESID 20 (D): CA 55.248 55.248 54.536 0.712 RESID 20 (D): CB 37.747 37.747 39.222 -1.476 RESID 20 (D): H 8.634 8.634 8.324 0.310 RESID 21 (S): N 110.286 110.286 114.173 -3.887 RESID 21 (S): HA 4.066 4.066 4.683 -0.617 RESID 21 (S): C 173.079 173.079 174.709 -1.630 RESID 21 (S): CA 57.230 57.230 57.974 -0.744 RESID 21 (S): CB 59.603 59.603 64.096 -4.493 RESID 21 (S): H 8.031 8.031 7.791 0.240 RESID 22 (Q): N 119.938 119.938 117.187 2.751 RESID 22 (Q): HA 4.364 4.364 4.662 -0.298 RESID 22 (Q): C 172.098 172.098 175.190 -3.092 RESID 22 (Q): CA 53.998 53.998 56.364 -2.366 RESID 22 (Q): CB 26.110 26.110 29.873 -3.763 RESID 22 (Q): H 7.678 7.678 7.884 -0.206 RESID 23 (M): N 121.500 121.500 119.463 2.037 RESID 23 (M): HA 5.302 5.302 4.583 0.719 RESID 23 (M): C 170.918 170.918 174.876 -3.958 RESID 23 (M): CA 52.871 52.871 55.816 -2.945 RESID 23 (M): CB 31.500 31.500 34.954 -3.454 RESID 23 (M): H 7.883 7.883 7.742 0.141 RESID 24 (S): N 115.858 115.858 113.116 2.742 RESID 24 (S): HA 4.623 4.623 4.846 -0.223 RESID 24 (S): C 173.500 173.500 172.628 0.872 RESID 24 (S): CA 54.611 54.611 58.112 -3.501 RESID 24 (S): CB 63.620 63.620 65.299 -1.679 RESID 24 (S): H 9.217 9.217 8.787 0.430 RESID 25 (A): N 118.063 118.063 126.688 -8.625 RESID 25 (A): HA 4.480 4.480 5.092 -0.612 RESID 25 (A): C 173.750 173.750 177.228 -3.478 RESID 25 (A): CA 48.998 48.998 50.038 -1.040 RESID 25 (A): CB 22.121 22.121 21.820 0.301 RESID 25 (A): H 8.414 8.414 8.688 -0.274 RESID 26 (S): N 115.209 115.209 114.866 0.343 RESID 26 (S): HA 5.650 5.650 4.228 1.422 RESID 26 (S): C 172.409 172.409 174.630 -2.221 RESID 26 (S): CA 57.180 57.180 60.891 -3.711 RESID 26 (S): CB 63.080 63.080 63.073 0.007 RESID 26 (S): H 7.323 7.323 8.434 -1.111 RESID 27 (S): N 112.444 112.444 111.607 0.837 RESID 27 (S): HA 4.492 4.492 4.595 -0.102 RESID 27 (S): C 169.771 169.771 172.417 -2.646 RESID 27 (S): CA 55.860 55.860 58.275 -2.415 RESID 27 (S): CB 61.049 61.049 64.148 -3.099 RESID 27 (S): H 7.521 7.521 7.461 0.060 RESID 28 (S): N 111.275 111.275 115.746 -4.471 RESID 28 (S): HA 5.231 5.231 5.510 -0.279 RESID 28 (S): C 169.778 169.778 174.474 -4.696 RESID 28 (S): CA 55.940 55.940 56.419 -0.479 RESID 28 (S): CB 63.580 63.580 66.531 -2.951 RESID 28 (S): H 8.603 8.603 8.501 0.102 RESID 29 (Y): N 126.113 126.113 121.325 4.788 RESID 29 (Y): HA 4.126 4.126 4.333 -0.207 RESID 29 (Y): C 170.819 170.819 176.394 -5.575 RESID 29 (Y): CA 55.030 55.030 57.530 -2.500 RESID 29 (Y): CB 37.430 37.430 38.557 -1.127 RESID 29 (Y): H 8.348 8.348 8.303 0.045 RESID 30 (K): N 126.567 126.567 122.382 4.185 RESID 30 (K): HA 4.297 4.297 3.887 0.410 RESID 30 (K): CA 51.700 51.700 57.349 -5.649 RESID 30 (K): CB 30.900 30.900 32.423 -1.523 RESID 30 (K): H 7.681 7.681 8.592 -0.911 RESID 36 (A): HA 4.179 4.179 4.724 -0.545 RESID 36 (A): C 175.027 175.027 175.271 -0.244 RESID 36 (A): CA 50.873 50.873 51.785 -0.912 RESID 36 (A): CB 15.871 15.871 20.209 -4.338 RESID 37 (F): N 117.750 117.750 114.782 2.968 RESID 37 (F): HA 4.683 4.683 4.930 -0.247 RESID 37 (F): C 171.796 171.796 175.360 -3.564 RESID 37 (F): CA 52.425 52.425 57.085 -4.660 RESID 37 (F): CB 36.420 36.420 39.217 -2.796 RESID 37 (F): H 7.773 7.773 7.938 -0.165 RESID 38 (G): N 103.376 103.376 108.725 -5.349 RESID 38 (G): C 170.875 170.875 174.555 -3.680 RESID 38 (G): CA 42.122 42.122 44.521 -2.399 RESID 38 (G): H 6.889 6.889 7.925 -1.036 RESID 39 (W): N 120.563 120.563 118.628 1.935 RESID 39 (W): HA 4.493 4.493 4.883 -0.390 RESID 39 (W): CA 53.373 53.373 53.508 -0.135 RESID 39 (W): CB 27.747 27.747 28.148 -0.401 RESID 39 (W): H 8.014 8.014 8.107 -0.093 RESID 41 (P): HA 4.095 4.095 3.341 0.754 RESID 41 (P): C 175.123 175.123 175.641 -0.518 RESID 41 (P): CA 62.474 62.474 62.096 0.378 RESID 41 (P): CB 28.530 28.530 31.389 -2.859 RESID 42 (H): N 107.438 107.438 115.901 -8.463 RESID 42 (H): HA 5.363 5.363 4.227 1.136 RESID 42 (H): C 172.797 172.797 174.588 -1.791 RESID 42 (H): CA 54.623 54.623 56.450 -1.827 RESID 42 (H): CB 26.496 26.496 28.086 -1.590 RESID 42 (H): H 7.095 7.095 8.538 -1.443 RESID 43 (L): N 119.077 119.077 118.988 0.089 RESID 43 (L): HA 4.124 4.124 4.532 -0.408 RESID 43 (L): C 177.068 177.068 178.532 -1.464 RESID 43 (L): CA 51.500 51.500 56.015 -4.515 RESID 43 (L): CB 38.010 38.010 42.068 -4.058 RESID 43 (L): H 7.362 7.362 8.187 -0.825 RESID 44 (G): N 109.626 109.626 106.820 2.806 RESID 44 (G): C 171.943 171.943 174.398 -2.455 RESID 44 (G): CA 46.497 46.497 45.853 0.644 RESID 44 (G): H 8.259 8.259 8.639 -0.380 RESID 45 (R): N 123.688 123.688 119.619 4.069 RESID 45 (R): HA 4.648 4.648 4.098 0.550 RESID 45 (R): C 172.685 172.685 177.248 -4.563 RESID 45 (R): CA 51.878 51.878 56.888 -5.010 RESID 45 (R): CB 31.146 31.146 30.563 0.583 RESID 45 (R): H 8.346 8.346 7.738 0.608 RESID 46 (L): N 125.010 125.010 116.104 8.906 RESID 46 (L): HA 3.546 3.546 4.692 -1.146 RESID 46 (L): C 172.320 172.320 176.449 -4.129 RESID 46 (L): CA 53.212 53.212 55.402 -2.190 RESID 46 (L): CB 41.790 41.790 40.928 0.862 RESID 46 (L): H 7.469 7.469 8.588 -1.119 RESID 47 (D): N 119.625 119.625 119.593 0.032 RESID 47 (D): HA 4.250 4.250 4.658 -0.408 RESID 47 (D): C 173.206 173.206 175.612 -2.406 RESID 47 (D): CA 53.373 53.373 53.559 -0.186 RESID 47 (D): CB 36.496 36.496 41.836 -5.340 RESID 47 (D): H 10.297 10.297 8.310 1.987 RESID 48 (N): N 119.313 119.313 119.275 0.038 RESID 48 (N): HA 4.606 4.606 4.776 -0.170 RESID 48 (N): C 173.770 173.770 174.878 -1.108 RESID 48 (N): CA 52.123 52.123 53.911 -1.788 RESID 48 (N): CB 34.622 34.622 39.133 -4.511 RESID 48 (N): H 8.217 8.217 7.856 0.361 RESID 49 (Q): N 124.313 124.313 123.272 1.041 RESID 49 (Q): HA 4.638 4.638 4.670 -0.032 RESID 49 (Q): C 172.453 172.453 176.341 -3.888 RESID 49 (Q): CA 51.498 51.498 55.401 -3.903 RESID 49 (Q): CB 28.997 28.997 30.315 -1.318 RESID 49 (Q): H 8.295 8.295 8.485 -0.190 RESID 50 (G): N 108.063 108.063 111.009 -2.946 RESID 50 (G): C 169.975 169.975 174.401 -4.426 RESID 50 (G): CA 40.872 40.872 45.561 -4.689 RESID 50 (G): H 8.043 8.043 8.605 -0.562 RESID 51 (K): N 119.219 119.219 119.870 -0.651 RESID 51 (K): HA 3.785 3.785 4.323 -0.538 RESID 51 (K): C 174.102 174.102 176.999 -2.897 RESID 51 (K): CA 56.329 56.329 56.578 -0.249 RESID 51 (K): CB 29.670 29.670 32.710 -3.040 RESID 51 (K): H 8.073 8.073 8.359 -0.286 RESID 52 (I): N 116.500 116.500 121.926 -5.426 RESID 52 (I): HA 2.700 2.700 3.815 -1.115 RESID 52 (I): C 173.399 173.399 176.307 -2.908 RESID 52 (I): CA 58.373 58.373 63.379 -5.006 RESID 52 (I): CB 33.997 33.997 38.450 -4.453 RESID 52 (I): H 7.254 7.254 8.227 -0.973 RESID 53 (N): N 124.000 124.000 115.197 8.803 RESID 53 (N): HA 4.414 4.414 4.597 -0.183 RESID 53 (N): C 167.748 167.748 173.763 -6.015 RESID 53 (N): CA 49.623 49.623 54.053 -4.430 RESID 53 (N): CB 35.247 35.247 37.028 -1.781 RESID 53 (N): H 7.006 7.006 8.734 -1.728 RESID 54 (A): N 115.563 115.563 119.032 -3.469 RESID 54 (A): HA 4.543 4.543 4.502 0.041 RESID 54 (A): C 171.262 171.262 175.183 -3.921 RESID 54 (A): CA 47.747 47.747 51.543 -3.796 RESID 54 (A): CB 20.871 20.871 21.878 -1.007 RESID 54 (A): H 6.848 6.848 7.652 -0.804 RESID 55 (W): N 116.500 116.500 125.596 -9.096 RESID 55 (W): HA 4.780 4.780 4.946 -0.166 RESID 55 (W): C 174.076 174.076 174.811 -0.735 RESID 55 (W): CA 53.373 53.373 55.985 -2.612 RESID 55 (W): CB 26.496 26.496 30.436 -3.940 RESID 55 (W): H 7.579 7.579 8.483 -0.904 RESID 56 (T): N 124.938 124.938 124.030 0.908 RESID 56 (T): HA 4.751 4.751 5.483 -0.732 RESID 56 (T): C 169.682 169.682 173.780 -4.098 RESID 56 (T): CA 56.498 56.498 60.328 -3.830 RESID 56 (T): CB 69.624 69.624 71.226 -1.602 RESID 56 (T): H 7.493 7.493 8.561 -1.068 RESID 57 (A): N 126.813 126.813 122.567 4.246 RESID 57 (A): HA 3.680 3.680 4.829 -1.149 RESID 57 (A): C 175.139 175.139 176.867 -1.728 RESID 57 (A): CA 48.373 48.373 49.725 -1.352 RESID 57 (A): CB 16.496 16.496 20.675 -4.179 RESID 57 (A): H 6.501 6.501 8.093 -1.592 RESID 58 (Q): N 121.188 121.188 120.149 1.039 RESID 58 (Q): HA 4.639 4.639 4.318 0.321 RESID 58 (Q): C 172.093 172.093 176.595 -4.502 RESID 58 (Q): CA 56.720 56.720 58.795 -2.075 RESID 58 (Q): CB 26.140 26.140 28.872 -2.732 RESID 58 (Q): H 8.608 8.608 8.734 -0.126 RESID 59 (S): N 109.483 109.483 114.461 -4.978 RESID 59 (S): HA 4.285 4.285 4.290 -0.005 RESID 59 (S): C 171.207 171.207 173.919 -2.712 RESID 59 (S): CA 52.930 52.930 57.892 -4.962 RESID 59 (S): CB 63.130 63.130 62.606 0.524 RESID 59 (S): H 6.743 6.743 8.131 -1.388 RESID 60 (N): N 119.313 119.313 114.201 5.112 RESID 60 (N): HA 3.983 3.983 4.108 -0.125 RESID 60 (N): C 170.818 170.818 173.094 -2.276 RESID 60 (N): CA 47.747 47.747 53.936 -6.189 RESID 60 (N): CB 33.997 33.997 37.455 -3.458 RESID 60 (N): H 8.145 8.145 8.462 -0.317 RESID 61 (S): N 117.331 117.331 111.657 5.674 RESID 61 (S): HA 4.581 4.581 4.387 0.194 RESID 61 (S): C 169.688 169.688 174.205 -4.517 RESID 61 (S): CA 54.030 54.030 55.701 -1.671 RESID 61 (S): CB 62.306 62.306 64.380 -2.074 RESID 61 (S): H 6.349 6.349 7.269 -0.920 RESID 62 (A): N 123.063 123.063 124.600 -1.537 RESID 62 (A): HA 4.625 4.625 4.243 0.382 RESID 62 (A): C 175.129 175.129 178.148 -3.019 RESID 62 (A): CA 50.248 50.248 53.963 -3.715 RESID 62 (A): CB 15.871 15.871 18.662 -2.791 RESID 62 (A): H 8.812 8.812 8.694 0.118 RESID 63 (K): N 117.895 117.895 116.809 1.086 RESID 63 (K): HA 4.467 4.467 4.231 0.236 RESID 63 (K): C 173.977 173.977 176.433 -2.456 RESID 63 (K): CA 53.351 53.351 57.160 -3.809 RESID 63 (K): CB 29.777 29.777 31.818 -2.041 RESID 63 (K): H 8.107 8.107 7.911 0.196 RESID 64 (E): N 119.625 119.625 120.486 -0.861 RESID 64 (E): HA 4.350 4.350 3.712 0.638 RESID 64 (E): CA 52.410 52.410 56.371 -3.961 RESID 64 (E): CB 27.230 27.230 30.870 -3.640 RESID 64 (E): H 7.389 7.389 7.308 0.081 RESID 65 (W): N 111.188 111.188 119.221 -8.033 RESID 65 (W): HA 5.004 5.004 4.880 0.124 RESID 65 (W): C 169.955 169.955 173.746 -3.791 RESID 65 (W): CA 53.373 53.373 54.871 -1.498 RESID 65 (W): CB 28.372 28.372 30.686 -2.314 RESID 65 (W): H 8.747 8.747 7.780 0.967 RESID 66 (L): N 119.000 119.000 123.433 -4.433 RESID 66 (L): HA 4.184 4.184 4.657 -0.473 RESID 66 (L): C 171.627 171.627 175.011 -3.384 RESID 66 (L): CA 50.880 50.880 54.155 -3.275 RESID 66 (L): CB 42.040 42.040 44.958 -2.918 RESID 66 (L): H 7.322 7.322 8.500 -1.178 RESID 67 (Q): N 126.813 126.813 124.180 2.633 RESID 67 (Q): HA 5.473 5.473 4.968 0.505 RESID 67 (Q): C 170.955 170.955 174.803 -3.848 RESID 67 (Q): CA 51.498 51.498 53.972 -2.474 RESID 67 (Q): CB 31.450 31.450 31.795 -0.345 RESID 67 (Q): H 9.649 9.649 8.949 0.700 RESID 68 (V): N 123.688 123.688 123.093 0.595 RESID 68 (V): HA 4.553 4.553 4.802 -0.249 RESID 68 (V): C 171.409 171.409 173.945 -2.536 RESID 68 (V): CA 58.373 58.373 61.087 -2.715 RESID 68 (V): CB 33.372 33.372 33.803 -0.430 RESID 68 (V): H 9.274 9.274 8.650 0.624 RESID 69 (D): N 125.563 125.563 126.414 -0.851 RESID 69 (D): HA 4.728 4.728 5.327 -0.599 RESID 69 (D): C 173.626 173.626 176.030 -2.404 RESID 69 (D): CA 49.523 49.523 53.070 -3.547 RESID 69 (D): CB 39.057 39.057 44.219 -5.162 RESID 69 (D): H 8.697 8.697 8.548 0.149 RESID 70 (L): N 124.313 124.313 123.547 0.766 RESID 70 (L): HA 3.995 3.995 4.854 -0.859 RESID 70 (L): C 176.284 176.284 178.457 -2.173 RESID 70 (L): CA 53.360 53.360 54.496 -1.136 RESID 70 (L): CB 38.995 38.995 42.878 -3.883 RESID 70 (L): H 9.392 9.392 8.618 0.774 RESID 71 (G): N 111.501 111.501 108.725 2.776 RESID 71 (G): C 169.373 169.373 174.986 -5.613 RESID 71 (G): CA 42.747 42.747 46.561 -3.814 RESID 71 (G): H 9.004 9.004 8.118 0.886 RESID 72 (T): N 112.126 112.126 112.690 -0.564 RESID 72 (T): HA 4.165 4.165 4.317 -0.152 RESID 72 (T): C 168.700 168.700 174.098 -5.398 RESID 72 (T): CA 56.498 56.498 61.538 -5.040 RESID 72 (T): CB 66.498 66.498 69.143 -2.645 RESID 72 (T): H 7.314 7.314 8.142 -0.828 RESID 73 (Q): N 120.250 120.250 119.864 0.386 RESID 73 (Q): HA 3.844 3.844 4.178 -0.334 RESID 73 (Q): C 172.891 172.891 174.533 -1.642 RESID 73 (Q): CA 53.998 53.998 56.859 -2.861 RESID 73 (Q): CB 26.496 26.496 27.846 -1.350 RESID 73 (Q): H 7.837 7.837 8.169 -0.332 RESID 74 (R): N 124.313 124.313 122.165 2.148 RESID 74 (R): HA 4.627 4.627 4.725 -0.098 RESID 74 (R): C 171.255 171.255 175.233 -3.978 RESID 74 (R): CA 50.248 50.248 53.753 -3.505 RESID 74 (R): CB 30.872 30.872 33.185 -2.313 RESID 74 (R): H 8.445 8.445 8.083 0.362 RESID 75 (Q): N 121.188 121.188 123.019 -1.831 RESID 75 (Q): HA 4.643 4.643 4.684 -0.041 RESID 75 (Q): C 171.250 171.250 175.708 -4.458 RESID 75 (Q): CA 53.141 53.141 55.475 -2.334 RESID 75 (Q): CB 26.549 26.549 29.247 -2.698 RESID 75 (Q): H 8.554 8.554 8.592 -0.038 RESID 76 (V): N 130.250 130.250 121.750 8.500 RESID 76 (V): HA 4.254 4.254 4.613 -0.359 RESID 76 (V): C 172.746 172.746 175.357 -2.611 RESID 76 (V): CA 60.248 60.248 60.405 -0.157 RESID 76 (V): CB 28.997 28.997 33.323 -4.326 RESID 76 (V): H 8.880 8.880 9.092 -0.212 RESID 77 (T): N 113.376 113.376 116.207 -2.831 RESID 77 (T): HA 4.386 4.386 4.817 -0.431 RESID 77 (T): C 172.844 172.844 173.865 -1.021 RESID 77 (T): CA 58.373 58.373 61.143 -2.770 RESID 77 (T): CB 67.748 67.748 69.475 -1.727 RESID 77 (T): H 9.274 9.274 9.102 0.172 RESID 78 (G): N 110.563 110.563 109.302 1.261 RESID 78 (G): C 168.437 168.437 171.660 -3.223 RESID 78 (G): CA 43.372 43.372 46.009 -2.637 RESID 78 (G): H 7.637 7.637 7.743 -0.106 RESID 79 (I): N 117.729 117.729 115.534 2.195 RESID 79 (I): HA 4.807 4.807 5.243 -0.436 RESID 79 (I): C 168.322 168.322 173.266 -4.944 RESID 79 (I): CA 56.969 56.969 59.408 -2.439 RESID 79 (I): CB 39.529 39.529 42.888 -3.359 RESID 79 (I): H 8.401 8.401 8.766 -0.365 RESID 80 (I): N 124.625 124.625 121.466 3.159 RESID 80 (I): HA 5.065 5.065 4.973 0.092 RESID 80 (I): C 172.553 172.553 173.447 -0.894 RESID 80 (I): CA 57.123 57.123 59.850 -2.728 RESID 80 (I): CB 38.372 38.372 42.196 -3.824 RESID 80 (I): H 8.599 8.599 8.923 -0.324 RESID 81 (T): N 112.126 112.126 124.048 -11.922 RESID 81 (T): HA 5.563 5.563 5.428 0.135 RESID 81 (T): C 171.547 171.547 172.795 -1.248 RESID 81 (T): CA 57.123 57.123 59.624 -2.501 RESID 81 (T): CB 70.249 70.249 70.633 -0.384 RESID 81 (T): H 8.116 8.116 8.641 -0.525 RESID 82 (Q): N 124.313 124.313 126.195 -1.882 RESID 82 (Q): HA 4.738 4.738 4.820 -0.082 RESID 82 (Q): C 173.459 173.459 174.172 -0.713 RESID 82 (Q): CA 51.840 51.840 54.770 -2.930 RESID 82 (Q): CB 33.430 33.430 34.289 -0.859 RESID 82 (Q): H 8.833 8.833 8.397 0.436 RESID 83 (G): N 112.703 112.703 109.008 3.695 RESID 83 (G): C 170.042 170.042 172.563 -2.521 RESID 83 (G): CA 41.939 41.939 43.904 -1.965 RESID 83 (G): H 8.898 8.898 8.673 0.225 RESID 84 (A): N 119.938 119.938 120.372 -0.434 RESID 84 (A): HA 4.619 4.619 4.852 -0.233 RESID 84 (A): C 171.587 171.587 175.376 -3.789 RESID 84 (A): CA 50.248 50.248 50.520 -0.272 RESID 84 (A): CB 18.371 18.371 22.227 -3.857 RESID 84 (A): H 9.176 9.176 8.157 1.019 RESID 85 (R): N 118.063 118.063 117.942 0.121 RESID 85 (R): HA 5.149 5.149 4.626 0.523 RESID 85 (R): C 171.346 171.346 174.705 -3.359 RESID 85 (R): CA 52.123 52.123 55.139 -3.016 RESID 85 (R): CB 31.497 31.497 32.803 -1.306 RESID 85 (R): H 8.219 8.219 8.406 -0.187 RESID 86 (D): N 123.688 123.688 121.551 2.137 RESID 86 (D): HA 4.930 4.930 4.943 -0.013 RESID 86 (D): C 173.298 173.298 175.450 -2.152 RESID 86 (D): CA 50.248 50.248 52.826 -2.578 RESID 86 (D): CB 39.622 39.622 41.151 -1.529 RESID 86 (D): H 8.325 8.325 8.764 -0.439 RESID 87 (F): N 125.563 125.563 119.498 6.065 RESID 87 (F): HA 3.917 3.917 4.160 -0.243 RESID 87 (F): C 172.922 172.922 176.683 -3.761 RESID 87 (F): CA 57.123 57.123 58.212 -1.089 RESID 87 (F): CB 33.997 33.997 38.265 -4.268 RESID 87 (F): H 8.835 8.835 7.691 1.144 RESID 88 (G): N 104.822 104.822 110.097 -5.275 RESID 88 (G): C 168.629 168.629 173.833 -5.204 RESID 88 (G): CA 42.480 42.480 44.997 -2.517 RESID 88 (G): H 8.333 8.333 8.473 -0.140 RESID 89 (H): N 119.318 119.318 122.380 -3.062 RESID 89 (H): HA 4.684 4.684 4.745 -0.061 RESID 89 (H): C 171.863 171.863 174.162 -2.299 RESID 89 (H): CA 52.883 52.883 56.251 -3.368 RESID 89 (H): CB 27.840 27.840 30.788 -2.948 RESID 89 (H): H 8.020 8.020 7.912 0.108 RESID 90 (I): N 119.318 119.318 124.431 -5.113 RESID 90 (I): HA 3.883 3.883 4.167 -0.284 RESID 90 (I): C 172.641 172.641 174.974 -2.333 RESID 90 (I): CA 60.214 60.214 61.022 -0.808 RESID 90 (I): CB 35.531 35.531 38.537 -3.006 RESID 90 (I): H 9.123 9.123 8.558 0.565 RESID 91 (Q): N 126.188 126.188 125.334 0.854 RESID 91 (Q): HA 5.230 5.230 4.471 0.759 RESID 91 (Q): C 170.761 170.761 174.536 -3.775 RESID 91 (Q): CA 51.251 51.251 54.343 -3.092 RESID 91 (Q): CB 29.010 29.010 31.733 -2.723 RESID 91 (Q): H 8.569 8.569 8.469 0.100 RESID 92 (Y): N 114.001 114.001 114.734 -0.733 RESID 92 (Y): HA 5.207 5.207 4.960 0.247 RESID 92 (Y): C 170.556 170.556 173.518 -2.962 RESID 92 (Y): CA 53.998 53.998 57.127 -3.130 RESID 92 (Y): CB 35.872 35.872 39.635 -3.763 RESID 92 (Y): H 7.808 7.808 8.678 -0.870 RESID 93 (V): N 121.500 121.500 118.903 2.597 RESID 93 (V): HA 4.291 4.291 4.631 -0.340 RESID 93 (V): C 171.985 171.985 174.264 -2.279 RESID 93 (V): CA 61.498 61.498 59.994 1.504 RESID 93 (V): CB 29.622 29.622 34.264 -4.642 RESID 93 (V): H 10.249 10.249 8.410 1.839 RESID 94 (A): N 133.375 133.375 126.625 6.750 RESID 94 (A): HA 5.049 5.049 4.856 0.193 RESID 94 (A): C 176.128 176.128 178.179 -2.051 RESID 94 (A): CA 49.623 49.623 52.216 -2.593 RESID 94 (A): CB 17.121 17.121 20.354 -3.233 RESID 94 (A): H 9.007 9.007 8.973 0.034 RESID 95 (S): N 113.404 113.404 117.969 -4.565 RESID 95 (S): HA 5.243 5.243 4.511 0.732 RESID 95 (S): C 170.956 170.956 172.904 -1.948 RESID 95 (S): CA 55.936 55.936 59.048 -3.112 RESID 95 (S): CB 61.880 61.880 63.162 -1.282 RESID 95 (S): H 8.130 8.130 8.060 0.070 RESID 96 (Y): N 117.750 117.750 127.978 -10.228 RESID 96 (Y): HA 5.427 5.427 4.777 0.650 RESID 96 (Y): C 169.423 169.423 174.176 -4.753 RESID 96 (Y): CA 54.735 54.735 55.978 -1.243 RESID 96 (Y): CB 37.570 37.570 42.110 -4.540 RESID 96 (Y): H 8.421 8.421 9.178 -0.757 RESID 97 (K): N 119.641 119.641 128.616 -8.975 RESID 97 (K): HA 5.311 5.311 4.501 0.810 RESID 97 (K): C 172.713 172.713 174.665 -1.952 RESID 97 (K): CA 52.245 52.245 56.108 -3.863 RESID 97 (K): CB 34.100 34.100 32.768 1.332 RESID 97 (K): H 9.256 9.256 9.092 0.164 RESID 98 (V): N 121.813 121.813 126.655 -4.842 RESID 98 (V): HA 5.063 5.063 4.043 1.020 RESID 98 (V): C 170.680 170.680 173.491 -2.811 RESID 98 (V): CA 58.998 58.998 60.032 -1.034 RESID 98 (V): CB 32.747 32.747 33.175 -0.428 RESID 98 (V): H 9.971 9.971 7.903 2.068 RESID 99 (A): N 126.813 126.813 131.277 -4.464 RESID 99 (A): HA 5.654 5.654 5.477 0.177 RESID 99 (A): C 173.000 173.000 175.799 -2.799 RESID 99 (A): CA 46.497 46.497 50.023 -3.526 RESID 99 (A): CB 21.496 21.496 22.610 -1.114 RESID 99 (A): H 9.149 9.149 9.106 0.043 RESID 100 (H): N 116.813 116.813 119.616 -2.803 RESID 100 (H): HA 5.894 5.894 4.866 1.028 RESID 100 (H): C 170.442 170.442 174.112 -3.670 RESID 100 (H): CA 51.498 51.498 54.862 -3.364 RESID 100 (H): CB 30.872 30.872 34.007 -3.135 RESID 100 (H): H 9.177 9.177 9.331 -0.154 RESID 101 (S): N 112.837 112.837 117.707 -4.870 RESID 101 (S): HA 4.716 4.716 5.471 -0.755 RESID 101 (S): C 171.390 171.390 173.500 -2.110 RESID 101 (S): CA 54.580 54.580 57.288 -2.708 RESID 101 (S): CB 61.560 61.560 66.389 -4.830 RESID 101 (S): H 8.715 8.715 8.727 -0.012 RESID 102 (D): N 126.188 126.188 124.097 2.091 RESID 102 (D): HA 5.124 5.124 4.823 0.301 RESID 102 (D): C 173.389 173.389 176.155 -2.766 RESID 102 (D): CA 52.941 52.941 55.833 -2.892 RESID 102 (D): CB 39.625 39.625 41.776 -2.151 RESID 102 (D): H 9.113 9.113 8.889 0.224 RESID 103 (D): N 117.555 117.555 117.912 -0.357 RESID 103 (D): HA 4.685 4.685 4.678 0.007 RESID 103 (D): C 174.017 174.017 176.954 -2.937 RESID 103 (D): CA 50.520 50.520 54.214 -3.693 RESID 103 (D): CB 39.240 39.240 41.801 -2.561 RESID 103 (D): H 7.977 7.977 8.365 -0.388 RESID 104 (G): N 112.126 112.126 107.745 4.381 RESID 104 (G): C 169.676 169.676 175.686 -6.010 RESID 104 (G): CA 41.497 41.497 45.719 -4.222 RESID 104 (G): H 8.199 8.199 8.528 -0.329 RESID 105 (V): N 121.188 121.188 117.333 3.855 RESID 105 (V): HA 3.783 3.783 4.248 -0.465 RESID 105 (V): C 172.402 172.402 174.909 -2.507 RESID 105 (V): CA 60.873 60.873 64.106 -3.233 RESID 105 (V): CB 31.497 31.497 31.954 -0.457 RESID 105 (V): H 7.968 7.968 8.112 -0.144 RESID 106 (Q): N 120.875 120.875 121.134 -0.259 RESID 106 (Q): HA 4.382 4.382 4.282 0.100 RESID 106 (Q): C 173.365 173.365 174.627 -1.262 RESID 106 (Q): CA 51.797 51.797 54.658 -2.861 RESID 106 (Q): CB 26.496 26.496 27.996 -1.500 RESID 106 (Q): H 8.891 8.891 8.082 0.809 RESID 107 (W): N 128.688 128.688 126.088 2.600 RESID 107 (W): HA 4.392 4.392 5.004 -0.612 RESID 107 (W): C 172.642 172.642 176.489 -3.847 RESID 107 (W): CA 54.623 54.623 53.937 0.686 RESID 107 (W): CB 28.997 28.997 28.749 0.248 RESID 107 (W): H 8.938 8.938 8.041 0.897 RESID 108 (T): N 121.500 121.500 121.354 0.146 RESID 108 (T): HA 4.200 4.200 4.542 -0.342 RESID 108 (T): C 170.541 170.541 173.840 -3.299 RESID 108 (T): CA 58.998 58.998 62.372 -3.374 RESID 108 (T): CB 67.748 67.748 69.360 -1.612 RESID 108 (T): H 8.967 8.967 9.226 -0.259 RESID 109 (V): N 128.063 128.063 127.462 0.601 RESID 109 (V): HA 4.163 4.163 4.266 -0.103 RESID 109 (V): C 173.011 173.011 176.082 -3.071 RESID 109 (V): CA 59.623 59.623 61.938 -2.315 RESID 109 (V): CB 28.997 28.997 32.344 -3.347 RESID 109 (V): H 8.720 8.720 8.876 -0.156 RESID 110 (Y): N 129.625 129.625 127.484 2.141 RESID 110 (Y): HA 4.134 4.134 4.234 -0.100 RESID 110 (Y): C 172.043 172.043 175.739 -3.696 RESID 110 (Y): CA 57.742 57.742 58.310 -0.568 RESID 110 (Y): CB 36.040 36.040 36.121 -0.081 RESID 110 (Y): H 9.250 9.250 8.422 0.828 RESID 111 (E): N 128.688 128.688 123.899 4.789 RESID 111 (E): HA 4.582 4.582 4.535 0.047 RESID 111 (E): C 171.799 171.799 176.149 -4.350 RESID 111 (E): CA 51.498 51.498 55.786 -4.288 RESID 111 (E): CB 30.872 30.872 30.795 0.077 RESID 111 (E): H 7.531 7.531 7.978 -0.447 RESID 112 (E): N 116.640 116.640 121.546 -4.906 RESID 112 (E): HA 4.231 4.231 4.484 -0.253 RESID 112 (E): C 173.234 173.234 175.681 -2.447 RESID 112 (E): CA 53.373 53.373 56.574 -3.201 RESID 112 (E): CB 31.497 31.497 29.418 2.079 RESID 112 (E): H 8.032 8.032 8.676 -0.644 RESID 113 (Q): N 120.026 120.026 115.138 4.888 RESID 113 (Q): HA 3.805 3.805 4.377 -0.572 RESID 113 (Q): C 173.764 173.764 175.994 -2.230 RESID 113 (Q): CA 53.756 53.756 56.955 -3.199 RESID 113 (Q): CB 23.750 23.750 30.401 -6.651 RESID 113 (Q): H 9.371 9.371 8.316 1.055 RESID 114 (G): N 104.938 104.938 108.224 -3.286 RESID 114 (G): C 171.267 171.267 174.121 -2.854 RESID 114 (G): CA 42.747 42.747 44.949 -2.202 RESID 114 (G): H 8.749 8.749 8.095 0.654 RESID 115 (S): N 113.391 113.391 116.405 -3.014 RESID 115 (S): HA 4.689 4.689 4.689 0.000 RESID 115 (S): C 170.661 170.661 174.051 -3.390 RESID 115 (S): CA 53.998 53.998 57.791 -3.793 RESID 115 (S): CB 62.940 62.940 63.711 -0.771 RESID 115 (S): H 7.480 7.480 8.032 -0.552 RESID 116 (S): N 118.362 118.362 115.334 3.028 RESID 116 (S): HA 4.127 4.127 4.127 -0.000 RESID 116 (S): C 171.149 171.149 173.556 -2.407 RESID 116 (S): CA 56.520 56.520 58.903 -2.383 RESID 116 (S): CB 60.320 60.320 62.765 -2.445 RESID 116 (S): H 8.617 8.617 7.972 0.645 RESID 117 (K): N 127.630 127.630 121.928 5.702 RESID 117 (K): HA 4.115 4.115 4.500 -0.385 RESID 117 (K): C 171.604 171.604 176.329 -4.725 RESID 117 (K): CA 52.780 52.780 54.923 -2.143 RESID 117 (K): CB 31.100 31.100 34.415 -3.315 RESID 117 (K): H 8.393 8.393 8.082 0.311 RESID 118 (V): N 128.063 128.063 115.361 12.702 RESID 118 (V): HA 4.031 4.031 4.364 -0.333 RESID 118 (V): C 173.267 173.267 175.031 -1.764 RESID 118 (V): CA 58.998 58.998 61.402 -2.404 RESID 118 (V): CB 27.747 27.747 33.005 -5.258 RESID 118 (V): H 8.486 8.486 8.034 0.452 RESID 119 (F): N 128.375 128.375 122.162 6.213 RESID 119 (F): HA 3.955 3.955 4.827 -0.872 RESID 119 (F): C 173.331 173.331 175.174 -1.843 RESID 119 (F): CA 55.873 55.873 56.906 -1.033 RESID 119 (F): CB 36.497 36.497 40.805 -4.308 RESID 119 (F): H 9.197 9.197 8.795 0.402 RESID 120 (Q): N 119.938 119.938 124.855 -4.917 RESID 120 (Q): HA 3.980 3.980 4.908 -0.928 RESID 120 (Q): C 172.287 172.287 175.595 -3.308 RESID 120 (Q): CA 53.373 53.373 55.005 -1.632 RESID 120 (Q): CB 25.871 25.871 29.872 -4.001 RESID 120 (Q): H 8.798 8.798 8.554 0.244 RESID 121 (G): N 112.751 112.751 111.953 0.798 RESID 121 (G): C 169.807 169.807 173.595 -3.788 RESID 121 (G): CA 40.872 40.872 44.644 -3.772 RESID 121 (G): H 7.969 7.969 8.445 -0.476 RESID 122 (N): N 119.938 119.938 116.252 3.686 RESID 122 (N): HA 4.297 4.297 4.695 -0.398 RESID 122 (N): C 169.146 169.146 173.930 -4.784 RESID 122 (N): CA 53.373 53.373 52.325 1.048 RESID 122 (N): CB 40.872 40.872 40.209 0.663 RESID 122 (N): H 8.279 8.279 7.933 0.346 RESID 123 (L): N 114.313 114.313 118.027 -3.714 RESID 123 (L): HA 3.848 3.848 3.583 0.265 RESID 123 (L): C 172.092 172.092 175.087 -2.995 RESID 123 (L): CA 51.498 51.498 54.041 -2.543 RESID 123 (L): CB 41.497 41.497 41.253 0.244 RESID 123 (L): H 8.416 8.416 8.277 0.139 RESID 124 (D): N 115.563 115.563 116.723 -1.160 RESID 124 (D): HA 3.976 3.976 4.867 -0.891 RESID 124 (D): C 171.626 171.626 174.736 -3.110 RESID 124 (D): CA 50.040 50.040 53.000 -2.960 RESID 124 (D): CB 37.480 37.480 42.267 -4.787 RESID 124 (D): H 6.768 6.768 7.394 -0.626 RESID 125 (N): N 106.813 106.813 116.179 -9.366 RESID 125 (N): HA 4.503 4.503 4.735 -0.232 RESID 125 (N): C 170.395 170.395 175.789 -5.394 RESID 125 (N): CA 52.123 52.123 53.734 -1.611 RESID 125 (N): CB 35.247 35.247 39.848 -4.601 RESID 125 (N): H 8.638 8.638 8.582 0.056 RESID 126 (N): N 113.376 113.376 117.582 -4.206 RESID 126 (N): HA 5.091 5.091 4.652 0.439 RESID 126 (N): C 174.859 174.859 174.874 -0.015 RESID 126 (N): CA 50.248 50.248 54.071 -3.823 RESID 126 (N): CB 39.622 39.622 38.822 0.800 RESID 126 (N): H 7.781 7.781 8.359 -0.578 RESID 127 (S): N 121.403 121.403 114.053 7.350 RESID 127 (S): HA 3.972 3.972 4.702 -0.730 RESID 127 (S): C 171.620 171.620 173.270 -1.650 RESID 127 (S): CA 57.630 57.630 57.885 -0.255 RESID 127 (S): CB 58.515 58.515 65.062 -6.547 RESID 127 (S): H 9.296 9.296 7.681 1.615 RESID 128 (H): N 123.065 123.065 119.188 3.877 RESID 128 (H): HA 4.528 4.528 4.927 -0.399 RESID 128 (H): C 173.986 173.986 174.826 -0.840 RESID 128 (H): CA 52.123 52.123 54.332 -2.209 RESID 128 (H): CB 29.622 29.622 31.440 -1.818 RESID 128 (H): H 9.011 9.011 8.733 0.278 RESID 129 (K): N 122.465 122.465 123.895 -1.430 RESID 129 (K): HA 4.717 4.717 4.429 0.288 RESID 129 (K): C 171.766 171.766 175.123 -3.357 RESID 129 (K): CA 52.172 52.172 54.812 -2.640 RESID 129 (K): CB 31.037 31.037 33.676 -2.639 RESID 129 (K): H 8.282 8.282 8.680 -0.398 RESID 130 (K): N 134.203 134.203 126.598 7.605 RESID 130 (K): HA 5.071 5.071 4.680 0.391 RESID 130 (K): C 172.047 172.047 175.629 -3.582 RESID 130 (K): CA 51.820 51.820 55.479 -3.659 RESID 130 (K): CB 31.150 31.150 33.221 -2.071 RESID 130 (K): H 9.318 9.318 8.265 1.053 RESID 131 (N): N 124.625 124.625 122.841 1.784 RESID 131 (N): HA 5.062 5.062 4.936 0.126 RESID 131 (N): C 169.738 169.738 174.685 -4.947 RESID 131 (N): CA 49.623 49.623 52.039 -2.417 RESID 131 (N): CB 40.247 40.247 41.672 -1.425 RESID 131 (N): H 9.109 9.109 8.479 0.630 RESID 132 (I): N 120.250 120.250 122.565 -2.315 RESID 132 (I): HA 4.181 4.181 3.767 0.414 RESID 132 (I): C 173.527 173.527 176.684 -3.157 RESID 132 (I): CA 55.873 55.873 62.215 -6.342 RESID 132 (I): CB 36.497 36.497 38.707 -2.210 RESID 132 (I): H 8.528 8.528 8.407 0.121 RESID 133 (F): N 126.500 126.500 123.514 2.986 RESID 133 (F): HA 4.747 4.747 4.269 0.478 RESID 133 (F): C 173.046 173.046 176.734 -3.688 RESID 133 (F): CA 52.748 52.748 60.668 -7.920 RESID 133 (F): CB 34.622 34.622 38.488 -3.866 RESID 133 (F): H 7.928 7.928 8.004 -0.076 RESID 134 (E): N 125.250 125.250 114.284 10.966 RESID 134 (E): HA 4.067 4.067 3.947 0.120 RESID 134 (E): C 174.143 174.143 174.758 -0.615 RESID 134 (E): CA 56.498 56.498 57.627 -1.129 RESID 134 (E): CB 27.121 27.121 28.608 -1.487 RESID 134 (E): H 8.537 8.537 8.691 -0.154 RESID 135 (K): N 116.343 116.343 115.808 0.535 RESID 135 (K): HA 4.872 4.872 4.338 0.534 RESID 135 (K): CA 50.045 50.045 55.318 -5.273 RESID 135 (K): CB 30.255 30.255 32.623 -2.368 RESID 135 (K): H 7.819 7.819 8.037 -0.218 RESID 136 (P): HA 4.279 4.279 5.180 -0.901 RESID 136 (P): C 172.119 172.119 176.438 -4.319 RESID 136 (P): CA 61.117 61.117 62.822 -1.705 RESID 136 (P): CB 30.550 30.550 31.829 -1.279 RESID 137 (F): N 115.563 115.563 123.212 -7.649 RESID 137 (F): HA 5.053 5.053 4.540 0.513 RESID 137 (F): C 170.026 170.026 173.942 -3.916 RESID 137 (F): CA 50.248 50.248 57.270 -7.022 RESID 137 (F): CB 38.372 38.372 41.944 -3.572 RESID 137 (F): H 6.978 6.978 8.207 -1.229 RESID 138 (M): N 118.375 118.375 119.553 -1.178 RESID 138 (M): HA 5.435 5.435 5.027 0.408 RESID 138 (M): C 173.738 173.738 174.974 -1.236 RESID 138 (M): CA 49.623 49.623 55.525 -5.902 RESID 138 (M): CB 29.160 29.160 33.161 -4.001 RESID 138 (M): H 8.373 8.373 7.853 0.520 RESID 139 (A): N 124.000 124.000 122.805 1.195 RESID 139 (A): HA 4.902 4.902 4.734 0.168 RESID 139 (A): C 172.524 172.524 174.816 -2.292 RESID 139 (A): CA 49.623 49.623 52.006 -2.383 RESID 139 (A): CB 21.496 21.496 22.768 -1.272 RESID 139 (A): H 9.138 9.138 8.536 0.602 RESID 140 (R): N 118.375 118.375 121.261 -2.886 RESID 140 (R): HA 4.793 4.793 4.896 -0.103 RESID 140 (R): C 169.878 169.878 175.081 -5.203 RESID 140 (R): CA 53.935 53.935 56.430 -2.495 RESID 140 (R): CB 29.432 29.432 34.919 -5.487 RESID 140 (R): H 7.584 7.584 8.631 -1.047 RESID 141 (Y): N 114.631 114.631 118.737 -4.106 RESID 141 (Y): HA 5.770 5.770 5.313 0.457 RESID 141 (Y): C 173.531 173.531 173.119 0.412 RESID 141 (Y): CA 52.569 52.569 57.133 -4.564 RESID 141 (Y): CB 40.260 40.260 41.767 -1.507 RESID 141 (Y): H 8.703 8.703 8.407 0.296 RESID 142 (V): N 120.250 120.250 120.272 -0.022 RESID 142 (V): HA 5.143 5.143 4.347 0.796 RESID 142 (V): C 171.686 171.686 172.851 -1.165 RESID 142 (V): CA 58.373 58.373 58.655 -0.282 RESID 142 (V): CB 33.997 33.997 34.899 -0.902 RESID 142 (V): H 9.028 9.028 8.655 0.373 RESID 143 (R): N 125.250 125.250 123.259 1.991 RESID 143 (R): HA 5.674 5.674 4.797 0.877 RESID 143 (R): C 172.376 172.376 174.396 -2.020 RESID 143 (R): CA 51.498 51.498 54.400 -2.902 RESID 143 (R): CB 33.060 33.060 33.410 -0.350 RESID 143 (R): H 9.607 9.607 8.534 1.073 RESID 144 (V): N 121.188 121.188 123.769 -2.581 RESID 144 (V): HA 4.321 4.321 5.266 -0.945 RESID 144 (V): C 171.779 171.779 174.421 -2.642 RESID 144 (V): CA 59.623 59.623 59.920 -0.297 RESID 144 (V): CB 30.247 30.247 35.220 -4.973 RESID 144 (V): H 8.708 8.708 8.909 -0.201 RESID 145 (L): N 127.200 127.200 124.313 2.887 RESID 145 (L): HA 4.226 4.226 5.127 -0.901 RESID 145 (L): CA 48.621 48.621 52.412 -3.791 RESID 145 (L): CB 38.177 38.177 46.019 -7.842 RESID 145 (L): H 8.806 8.806 8.849 -0.043 RESID 146 (P): HA 4.465 4.465 4.184 0.281 RESID 146 (P): C 172.968 172.968 175.757 -2.789 RESID 146 (P): CA 61.286 61.286 62.650 -1.364 RESID 146 (P): CB 30.337 30.337 32.174 -1.837 RESID 147 (V): N 124.000 124.000 120.252 3.748 RESID 147 (V): HA 4.267 4.267 4.416 -0.149 RESID 147 (V): C 172.048 172.048 176.032 -3.984 RESID 147 (V): CA 60.873 60.873 62.458 -1.585 RESID 147 (V): CB 30.872 30.872 33.479 -2.607 RESID 147 (V): H 9.072 9.072 8.776 0.296 RESID 148 (S): N 111.753 111.753 117.095 -5.342 RESID 148 (S): HA 3.739 3.739 4.715 -0.976 RESID 148 (S): C 171.417 171.417 172.717 -1.300 RESID 148 (S): CA 54.550 54.550 57.693 -3.143 RESID 148 (S): CB 63.030 63.030 64.442 -1.412 RESID 148 (S): H 7.938 7.938 7.984 -0.046 RESID 149 (W): N 118.688 118.688 124.011 -5.323 RESID 149 (W): HA 5.193 5.193 5.392 -0.199 RESID 149 (W): C 169.612 169.612 174.467 -4.855 RESID 149 (W): CA 53.373 53.373 55.008 -1.635 RESID 149 (W): CB 27.747 27.747 31.645 -3.898 RESID 149 (W): H 7.892 7.892 7.914 -0.022 RESID 150 (H): N 120.563 120.563 121.168 -0.605 RESID 150 (H): HA 4.419 4.419 4.618 -0.199 RESID 150 (H): C 172.754 172.754 175.398 -2.644 RESID 150 (H): CA 52.380 52.380 55.603 -3.223 RESID 150 (H): CB 27.232 27.232 32.501 -5.269 RESID 150 (H): H 8.910 8.910 8.407 0.503 RESID 151 (N): N 120.234 120.234 122.660 -2.426 RESID 151 (N): HA 3.817 3.817 4.349 -0.532 RESID 151 (N): C 172.802 172.802 174.713 -1.911 RESID 151 (N): CA 55.790 55.790 55.862 -0.072 RESID 151 (N): CB 33.860 33.860 38.468 -4.609 RESID 151 (N): H 8.834 8.834 9.119 -0.285 RESID 152 (R): N 120.345 120.345 117.491 2.854 RESID 152 (R): HA 4.284 4.284 4.590 -0.306 RESID 152 (R): C 170.460 170.460 174.458 -3.998 RESID 152 (R): CA 52.088 52.088 55.736 -3.648 RESID 152 (R): CB 32.910 32.910 31.920 0.990 RESID 152 (R): H 8.857 8.857 8.388 0.469 RESID 153 (I): N 117.125 117.125 125.664 -8.539 RESID 153 (I): HA 3.092 3.092 3.957 -0.865 RESID 153 (I): C 169.144 169.144 174.736 -5.592 RESID 153 (I): CA 58.998 58.998 62.192 -3.194 RESID 153 (I): CB 34.622 34.622 36.446 -1.824 RESID 153 (I): H 6.456 6.456 8.595 -2.139 RESID 154 (T): N 126.813 126.813 121.520 5.293 RESID 154 (T): HA 5.250 5.250 4.886 0.364 RESID 154 (T): C 170.209 170.209 173.664 -3.455 RESID 154 (T): CA 57.748 57.748 61.607 -3.859 RESID 154 (T): CB 69.624 69.624 69.010 0.615 RESID 154 (T): H 5.970 5.970 8.337 -2.367 RESID 155 (L): N 123.766 123.766 122.898 0.868 RESID 155 (L): HA 3.699 3.699 5.467 -1.768 RESID 155 (L): C 172.607 172.607 173.867 -1.260 RESID 155 (L): CA 51.640 51.640 53.537 -1.897 RESID 155 (L): CB 47.818 47.818 46.017 1.801 RESID 155 (L): H 9.256 9.256 8.694 0.562 RESID 156 (R): N 120.868 120.868 116.227 4.641 RESID 156 (R): HA 3.825 3.825 4.829 -1.004 RESID 156 (R): C 172.255 172.255 174.088 -1.833 RESID 156 (R): CA 54.072 54.072 55.581 -1.509 RESID 156 (R): CB 33.362 33.362 32.442 0.920 RESID 156 (R): H 8.576 8.576 8.559 0.017 RESID 157 (L): N 120.471 120.471 126.681 -6.210 RESID 157 (L): HA 5.327 5.327 4.916 0.411 RESID 157 (L): C 172.753 172.753 176.174 -3.421 RESID 157 (L): CA 52.052 52.052 54.151 -2.099 RESID 157 (L): CB 45.176 45.176 42.890 2.286 RESID 157 (L): H 7.711 7.711 8.811 -1.100 RESID 158 (E): N 120.250 120.250 125.857 -5.607 RESID 158 (E): HA 4.408 4.408 4.619 -0.211 RESID 158 (E): C 171.389 171.389 175.307 -3.918 RESID 158 (E): CA 52.440 52.440 54.660 -2.220 RESID 158 (E): CB 33.990 33.990 33.194 0.796 RESID 158 (E): H 8.877 8.877 9.147 -0.270 RESID 159 (L): N 126.250 126.250 120.416 5.834 RESID 159 (L): HA 5.047 5.047 4.853 0.194 RESID 159 (L): C 171.438 171.438 175.668 -4.230 RESID 159 (L): CA 50.437 50.437 54.264 -3.828 RESID 159 (L): CB 44.175 44.175 43.596 0.579 RESID 159 (L): H 9.110 9.110 8.372 0.738 RESID 160 (L): N 119.938 119.938 120.353 -0.415 RESID 160 (L): HA 5.106 5.106 5.591 -0.485 RESID 160 (L): C 173.932 173.932 177.215 -3.283 RESID 160 (L): CA 48.998 48.998 52.851 -3.853 RESID 160 (L): CB 41.497 41.497 44.598 -3.101 RESID 160 (L): H 8.016 8.016 8.922 -0.906 RESID 161 (G): N 108.063 108.063 107.535 0.528 RESID 161 (G): C 169.525 169.525 173.138 -3.613 RESID 161 (G): CA 44.622 44.622 44.877 -0.255 RESID 161 (G): H 8.995 8.995 8.422 0.573 RESID 162 (C): N 116.188 116.188 119.909 -3.721 RESID 162 (C): HA 5.056 5.056 5.031 0.025 RESID 162 (C): C 171.731 171.731 175.523 -3.792 RESID 162 (C): CA 52.123 52.123 58.741 -6.618 RESID 162 (C): CB 39.080 39.080 25.252 13.828 RESID 162 (C): H 8.206 8.206 8.352 -0.146 RESID 163 (L): N 124.938 124.938 119.977 4.961 RESID 163 (L): HA 4.230 4.230 4.226 0.004 RESID 163 (L): C 173.587 173.587 177.624 -4.037 RESID 163 (L): CA 52.123 52.123 55.244 -3.121 RESID 163 (L): CB 40.247 40.247 40.391 -0.144 RESID 163 (L): H 8.511 8.511 8.002 0.509 N HA C CA CB H RESID 4 (G): 1.641 ----- -2.261 -2.127 ----- 0.067 RESID 5 (H): 0.276 -0.184 -2.290 -3.563 -2.711 0.105 RESID 6 (G): 3.869 ----- -2.986 -2.266 ----- -0.068 RESID 7 (C): -0.152 0.078 -4.790 -7.016 15.379 -0.125 RESID 8 (S): 0.666 -0.168 -3.545 -4.783 -2.302 0.488 RESID 9 (E): -3.026 -0.423 ----- -2.348 -3.302 -0.043 RESID 10 (P): ----- 0.137 -0.858 -2.751 -2.558 ----- RESID 11 (L): 10.193 -0.626 -2.821 -2.465 -3.750 0.582 RESID 12 (G): -3.185 ----- -1.337 -1.908 ----- -1.135 RESID 13 (L): 5.305 -0.318 1.258 -0.645 -5.128 1.910 RESID 14 (K): 2.208 -0.478 -2.028 0.073 -3.559 1.468 RESID 15 (N): -3.901 -0.344 -3.583 -4.615 -5.302 -0.115 RESID 16 (N): -9.200 -0.296 -3.291 -5.717 -4.163 -1.134 RESID 17 (T): 4.815 -0.004 1.047 -0.350 -0.867 0.291 RESID 18 (I): 1.687 -0.071 ----- -3.424 -1.665 -0.224 RESID 19 (P): ----- 0.049 -2.321 -2.530 -1.964 ----- RESID 20 (D): 1.268 -0.692 -0.677 0.712 -1.476 0.310 RESID 21 (S): -3.887 -0.617 -1.630 -0.744 -4.493 0.240 RESID 22 (Q): 2.751 -0.298 -3.092 -2.366 -3.763 -0.206 RESID 23 (M): 2.037 0.719 -3.958 -2.945 -3.454 0.141 RESID 24 (S): 2.742 -0.223 0.872 -3.501 -1.679 0.430 RESID 25 (A): -8.625 -0.612 -3.478 -1.040 0.301 -0.274 RESID 26 (S): 0.343 1.422 -2.221 -3.711 0.007 -1.111 RESID 27 (S): 0.837 -0.102 -2.646 -2.415 -3.099 0.060 RESID 28 (S): -4.471 -0.279 -4.696 -0.479 -2.951 0.102 RESID 29 (Y): 4.788 -0.207 -5.575 -2.500 -1.127 0.045 RESID 30 (K): 4.185 0.410 ----- -5.649 -1.523 -0.911 RESID 36 (A): ----- -0.545 -0.244 -0.912 -4.338 ----- RESID 37 (F): 2.968 -0.247 -3.564 -4.660 -2.796 -0.165 RESID 38 (G): -5.349 ----- -3.680 -2.399 ----- -1.036 RESID 39 (W): 1.935 -0.390 ----- -0.135 -0.401 -0.093 RESID 41 (P): ----- 0.754 -0.518 0.378 -2.859 ----- RESID 42 (H): -8.463 1.136 -1.791 -1.827 -1.590 -1.443 RESID 43 (L): 0.089 -0.408 -1.464 -4.515 -4.058 -0.825 RESID 44 (G): 2.806 ----- -2.455 0.644 ----- -0.380 RESID 45 (R): 4.069 0.550 -4.563 -5.010 0.583 0.608 RESID 46 (L): 8.906 -1.146 -4.129 -2.190 0.862 -1.119 RESID 47 (D): 0.032 -0.408 -2.406 -0.186 -5.340 1.987 RESID 48 (N): 0.038 -0.170 -1.108 -1.788 -4.511 0.361 RESID 49 (Q): 1.041 -0.032 -3.888 -3.903 -1.318 -0.190 RESID 50 (G): -2.946 ----- -4.426 -4.689 ----- -0.562 RESID 51 (K): -0.651 -0.538 -2.897 -0.249 -3.040 -0.286 RESID 52 (I): -5.426 -1.115 -2.908 -5.006 -4.453 -0.973 RESID 53 (N): 8.803 -0.183 -6.015 -4.430 -1.781 -1.728 RESID 54 (A): -3.469 0.041 -3.921 -3.796 -1.007 -0.804 RESID 55 (W): -9.096 -0.166 -0.735 -2.612 -3.940 -0.904 RESID 56 (T): 0.908 -0.732 -4.098 -3.830 -1.602 -1.068 RESID 57 (A): 4.246 -1.149 -1.728 -1.352 -4.179 -1.592 RESID 58 (Q): 1.039 0.321 -4.502 -2.075 -2.732 -0.126 RESID 59 (S): -4.978 -0.005 -2.712 -4.962 0.524 -1.388 RESID 60 (N): 5.112 -0.125 -2.276 -6.189 -3.458 -0.317 RESID 61 (S): 5.674 0.194 -4.517 -1.671 -2.074 -0.920 RESID 62 (A): -1.537 0.382 -3.019 -3.715 -2.791 0.118 RESID 63 (K): 1.086 0.236 -2.456 -3.809 -2.041 0.196 RESID 64 (E): -0.861 0.638 ----- -3.961 -3.640 0.081 RESID 65 (W): -8.033 0.124 -3.791 -1.498 -2.314 0.967 RESID 66 (L): -4.433 -0.473 -3.384 -3.275 -2.918 -1.178 RESID 67 (Q): 2.633 0.505 -3.848 -2.474 -0.345 0.700 RESID 68 (V): 0.595 -0.249 -2.536 -2.715 -0.430 0.624 RESID 69 (D): -0.851 -0.599 -2.404 -3.547 -5.162 0.149 RESID 70 (L): 0.766 -0.859 -2.173 -1.136 -3.883 0.774 RESID 71 (G): 2.776 ----- -5.613 -3.814 ----- 0.886 RESID 72 (T): -0.564 -0.152 -5.398 -5.040 -2.645 -0.828 RESID 73 (Q): 0.386 -0.334 -1.642 -2.861 -1.350 -0.332 RESID 74 (R): 2.148 -0.098 -3.978 -3.505 -2.313 0.362 RESID 75 (Q): -1.831 -0.041 -4.458 -2.334 -2.698 -0.038 RESID 76 (V): 8.500 -0.359 -2.611 -0.157 -4.326 -0.212 RESID 77 (T): -2.831 -0.431 -1.021 -2.770 -1.727 0.172 RESID 78 (G): 1.261 ----- -3.223 -2.637 ----- -0.106 RESID 79 (I): 2.195 -0.436 -4.944 -2.439 -3.359 -0.365 RESID 80 (I): 3.159 0.092 -0.894 -2.728 -3.824 -0.324 RESID 81 (T): -11.922 0.135 -1.248 -2.501 -0.384 -0.525 RESID 82 (Q): -1.882 -0.082 -0.713 -2.930 -0.859 0.436 RESID 83 (G): 3.695 ----- -2.521 -1.965 ----- 0.225 RESID 84 (A): -0.434 -0.233 -3.789 -0.272 -3.857 1.019 RESID 85 (R): 0.121 0.523 -3.359 -3.016 -1.306 -0.187 RESID 86 (D): 2.137 -0.013 -2.152 -2.578 -1.529 -0.439 RESID 87 (F): 6.065 -0.243 -3.761 -1.089 -4.268 1.144 RESID 88 (G): -5.275 ----- -5.204 -2.517 ----- -0.140 RESID 89 (H): -3.062 -0.061 -2.299 -3.368 -2.948 0.108 RESID 90 (I): -5.113 -0.284 -2.333 -0.808 -3.006 0.565 RESID 91 (Q): 0.854 0.759 -3.775 -3.092 -2.723 0.100 RESID 92 (Y): -0.733 0.247 -2.962 -3.130 -3.763 -0.870 RESID 93 (V): 2.597 -0.340 -2.279 1.504 -4.642 1.839 RESID 94 (A): 6.750 0.193 -2.051 -2.593 -3.233 0.034 RESID 95 (S): -4.565 0.732 -1.948 -3.112 -1.282 0.070 RESID 96 (Y): -10.228 0.650 -4.753 -1.243 -4.540 -0.757 RESID 97 (K): -8.975 0.810 -1.952 -3.863 1.332 0.164 RESID 98 (V): -4.842 1.020 -2.811 -1.034 -0.428 2.068 RESID 99 (A): -4.464 0.177 -2.799 -3.526 -1.114 0.043 RESID 100 (H): -2.803 1.028 -3.670 -3.364 -3.135 -0.154 RESID 101 (S): -4.870 -0.755 -2.110 -2.708 -4.830 -0.012 RESID 102 (D): 2.091 0.301 -2.766 -2.892 -2.151 0.224 RESID 103 (D): -0.357 0.007 -2.937 -3.693 -2.561 -0.388 RESID 104 (G): 4.381 ----- -6.010 -4.222 ----- -0.329 RESID 105 (V): 3.855 -0.465 -2.507 -3.233 -0.457 -0.144 RESID 106 (Q): -0.259 0.100 -1.262 -2.861 -1.500 0.809 RESID 107 (W): 2.600 -0.612 -3.847 0.686 0.248 0.897 RESID 108 (T): 0.146 -0.342 -3.299 -3.374 -1.612 -0.259 RESID 109 (V): 0.601 -0.103 -3.071 -2.315 -3.347 -0.156 RESID 110 (Y): 2.141 -0.100 -3.696 -0.568 -0.081 0.828 RESID 111 (E): 4.789 0.047 -4.350 -4.288 0.077 -0.447 RESID 112 (E): -4.906 -0.253 -2.447 -3.201 2.079 -0.644 RESID 113 (Q): 4.888 -0.572 -2.230 -3.199 -6.651 1.055 RESID 114 (G): -3.286 ----- -2.854 -2.202 ----- 0.654 RESID 115 (S): -3.014 0.000 -3.390 -3.793 -0.771 -0.552 RESID 116 (S): 3.028 -0.000 -2.407 -2.383 -2.445 0.645 RESID 117 (K): 5.702 -0.385 -4.725 -2.143 -3.315 0.311 RESID 118 (V): 12.702 -0.333 -1.764 -2.404 -5.258 0.452 RESID 119 (F): 6.213 -0.872 -1.843 -1.033 -4.308 0.402 RESID 120 (Q): -4.917 -0.928 -3.308 -1.632 -4.001 0.244 RESID 121 (G): 0.798 ----- -3.788 -3.772 ----- -0.476 RESID 122 (N): 3.686 -0.398 -4.784 1.048 0.663 0.346 RESID 123 (L): -3.714 0.265 -2.995 -2.543 0.244 0.139 RESID 124 (D): -1.160 -0.891 -3.110 -2.960 -4.787 -0.626 RESID 125 (N): -9.366 -0.232 -5.394 -1.611 -4.601 0.056 RESID 126 (N): -4.206 0.439 -0.015 -3.823 0.800 -0.578 RESID 127 (S): 7.350 -0.730 -1.650 -0.255 -6.547 1.615 RESID 128 (H): 3.877 -0.399 -0.840 -2.209 -1.818 0.278 RESID 129 (K): -1.430 0.288 -3.357 -2.640 -2.639 -0.398 RESID 130 (K): 7.605 0.391 -3.582 -3.659 -2.071 1.053 RESID 131 (N): 1.784 0.126 -4.947 -2.417 -1.425 0.630 RESID 132 (I): -2.315 0.414 -3.157 -6.342 -2.210 0.121 RESID 133 (F): 2.986 0.478 -3.688 -7.920 -3.866 -0.076 RESID 134 (E): 10.966 0.120 -0.615 -1.129 -1.487 -0.154 RESID 135 (K): 0.535 0.534 ----- -5.273 -2.368 -0.218 RESID 136 (P): ----- -0.901 -4.319 -1.705 -1.279 ----- RESID 137 (F): -7.649 0.513 -3.916 -7.022 -3.572 -1.229 RESID 138 (M): -1.178 0.408 -1.236 -5.902 -4.001 0.520 RESID 139 (A): 1.195 0.168 -2.292 -2.383 -1.272 0.602 RESID 140 (R): -2.886 -0.103 -5.203 -2.495 -5.487 -1.047 RESID 141 (Y): -4.106 0.457 0.412 -4.564 -1.507 0.296 RESID 142 (V): -0.022 0.796 -1.165 -0.282 -0.902 0.373 RESID 143 (R): 1.991 0.877 -2.020 -2.902 -0.350 1.073 RESID 144 (V): -2.581 -0.945 -2.642 -0.297 -4.973 -0.201 RESID 145 (L): 2.887 -0.901 ----- -3.791 -7.842 -0.043 RESID 146 (P): ----- 0.281 -2.789 -1.364 -1.837 ----- RESID 147 (V): 3.748 -0.149 -3.984 -1.585 -2.607 0.296 RESID 148 (S): -5.342 -0.976 -1.300 -3.143 -1.412 -0.046 RESID 149 (W): -5.323 -0.199 -4.855 -1.635 -3.898 -0.022 RESID 150 (H): -0.605 -0.199 -2.644 -3.223 -5.269 0.503 RESID 151 (N): -2.426 -0.532 -1.911 -0.072 -4.609 -0.285 RESID 152 (R): 2.854 -0.306 -3.998 -3.648 0.990 0.469 RESID 153 (I): -8.539 -0.865 -5.592 -3.194 -1.824 -2.139 RESID 154 (T): 5.293 0.364 -3.455 -3.859 0.615 -2.367 RESID 155 (L): 0.868 -1.768 -1.260 -1.897 1.801 0.562 RESID 156 (R): 4.641 -1.004 -1.833 -1.509 0.920 0.017 RESID 157 (L): -6.210 0.411 -3.421 -2.099 2.286 -1.100 RESID 158 (E): -5.607 -0.211 -3.918 -2.220 0.796 -0.270 RESID 159 (L): 5.834 0.194 -4.230 -3.828 0.579 0.738 RESID 160 (L): -0.415 -0.485 -3.283 -3.853 -3.101 -0.906 RESID 161 (G): 0.528 ----- -3.613 -0.255 ----- 0.573 RESID 162 (C): -3.721 0.025 -3.792 -6.618 13.828 -0.146 RESID 163 (L): 4.961 0.004 -4.037 -3.121 -0.144 0.509 DATA CS_STAT_INFO N RMS: 4.560 ppm Count: 148 Average Difference: -0.068 +/- 4.575 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 169 Average Difference: 0.133 +/- 0.550 ppm DATA CS_STAT_INFO C RMS: 3.225 ppm Count: 148 Average Difference: 2.890 +/- 1.437 ppm DATA CS_STAT_INFO CA RMS: 3.158 ppm Count: 155 Average Difference: 2.674 +/- 1.685 ppm DATA CS_STAT_INFO CB RMS: 3.480 ppm Count: 141 Average Difference: 2.105 +/- 2.781 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 148 Average Difference: 0.025 +/- 0.750 ppm