For BMRB entry 19221: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.086 0.054 RESID 2 (K): CA 56.090 56.090 57.719 -1.629 RESID 2 (K): CB 32.930 32.930 31.034 1.896 RESID 4 (D): C 176.140 176.140 176.824 -0.684 RESID 4 (D): CA 55.530 55.530 52.884 2.646 RESID 4 (D): CB 41.980 41.980 43.779 -1.799 RESID 5 (F): N 122.270 122.270 121.495 0.775 RESID 5 (F): HA 4.179 4.179 4.287 -0.108 RESID 5 (F): C 177.706 177.706 177.198 0.508 RESID 5 (F): CA 61.880 61.880 61.796 0.084 RESID 5 (F): CB 38.900 38.900 39.021 -0.121 RESID 5 (F): H 7.853 7.853 8.979 -1.126 RESID 6 (N): N 114.920 114.920 117.737 -2.817 RESID 6 (N): HA 4.401 4.401 4.377 0.024 RESID 6 (N): C 176.990 176.990 177.236 -0.246 RESID 6 (N): CA 56.470 56.470 57.003 -0.533 RESID 6 (N): CB 39.223 39.223 38.016 1.207 RESID 6 (N): H 8.051 8.051 9.274 -1.223 RESID 7 (S): N 112.970 112.970 117.805 -4.835 RESID 7 (S): HA 4.435 4.435 4.258 0.177 RESID 7 (S): C 177.780 177.780 176.698 1.082 RESID 7 (S): CA 61.440 61.440 61.416 0.024 RESID 7 (S): CB 62.770 62.770 63.174 -0.404 RESID 7 (S): H 8.041 8.041 7.715 0.326 RESID 8 (F): N 123.560 123.560 123.748 -0.188 RESID 8 (F): HA 4.067 4.067 4.170 -0.103 RESID 8 (F): C 177.959 177.959 177.371 0.588 RESID 8 (F): CA 62.110 62.110 61.925 0.185 RESID 8 (F): CB 38.966 38.966 39.256 -0.290 RESID 8 (F): H 8.364 8.364 8.459 -0.095 RESID 9 (Y): N 122.550 122.550 121.015 1.535 RESID 9 (Y): HA 4.000 4.000 4.016 -0.016 RESID 9 (Y): C 176.360 176.360 176.642 -0.282 RESID 9 (Y): CA 62.010 62.010 62.257 -0.247 RESID 9 (Y): CB 38.200 38.200 38.221 -0.021 RESID 9 (Y): H 8.230 8.230 9.013 -0.783 RESID 10 (Y): N 115.490 115.490 119.214 -3.724 RESID 10 (Y): HA 4.106 4.106 4.061 0.045 RESID 10 (Y): C 180.280 180.280 177.671 2.609 RESID 10 (Y): CA 62.520 62.520 61.663 0.856 RESID 10 (Y): CB 37.930 37.930 38.852 -0.922 RESID 10 (Y): H 7.958 7.958 8.636 -0.678 RESID 11 (T): N 115.140 115.140 116.218 -1.078 RESID 11 (T): HA 3.934 3.934 3.711 0.223 RESID 11 (T): CA 66.560 66.560 66.914 -0.354 RESID 11 (T): CB 68.750 68.750 67.899 0.851 RESID 11 (T): H 8.806 8.806 8.563 0.243 RESID 12 (S): N 120.384 120.384 118.017 2.367 RESID 12 (S): HA 3.346 3.346 4.081 -0.735 RESID 12 (S): C 175.891 175.891 176.584 -0.693 RESID 12 (S): CA 62.740 62.740 62.019 0.721 RESID 12 (S): CB 62.580 62.580 62.787 -0.207 RESID 12 (S): H 8.151 8.151 7.987 0.164 RESID 13 (L): N 121.640 121.640 121.708 -0.068 RESID 13 (L): HA 3.801 3.801 3.900 -0.099 RESID 13 (L): C 180.374 180.374 178.230 2.144 RESID 13 (L): CA 58.350 58.350 57.408 0.942 RESID 13 (L): CB 41.410 41.410 41.679 -0.269 RESID 13 (L): H 7.893 7.893 7.929 -0.036 RESID 14 (L): N 120.470 120.470 120.312 0.158 RESID 14 (L): HA 4.161 4.161 3.783 0.378 RESID 14 (L): C 179.880 179.880 178.457 1.423 RESID 14 (L): CA 58.000 58.000 57.483 0.517 RESID 14 (L): CB 41.550 41.550 41.672 -0.122 RESID 14 (L): H 7.528 7.528 8.112 -0.584 RESID 15 (Y): N 122.257 122.257 119.201 3.056 RESID 15 (Y): HA 4.265 4.265 4.187 0.078 RESID 15 (Y): C 177.033 177.033 177.696 -0.663 RESID 15 (Y): CA 60.730 60.730 60.911 -0.181 RESID 15 (Y): CB 38.100 38.100 38.276 -0.176 RESID 15 (Y): H 8.135 8.135 8.292 -0.157 RESID 16 (L): N 118.440 118.440 117.242 1.198 RESID 16 (L): HA 3.805 3.805 3.788 0.017 RESID 16 (L): C 179.055 179.055 177.907 1.148 RESID 16 (L): CA 57.213 57.213 57.292 -0.079 RESID 16 (L): CB 42.065 42.065 41.722 0.343 RESID 16 (L): H 8.452 8.452 7.584 0.868 RESID 17 (S): N 114.450 114.450 111.902 2.548 RESID 17 (S): HA 4.430 4.430 4.246 0.184 RESID 17 (S): C 175.197 175.197 175.845 -0.648 RESID 17 (S): CA 61.040 61.040 60.693 0.347 RESID 17 (S): CB 63.460 63.460 63.817 -0.357 RESID 17 (S): H 7.848 7.848 7.697 0.151 RESID 18 (T): N 110.850 110.850 111.293 -0.443 RESID 18 (T): HA 4.452 4.452 4.177 0.275 RESID 18 (T): C 174.439 174.439 175.387 -0.948 RESID 18 (T): CA 61.421 61.421 63.140 -1.719 RESID 18 (T): CB 69.940 69.940 69.466 0.474 RESID 18 (T): H 7.505 7.505 7.823 -0.318 RESID 19 (L): N 123.180 123.180 122.230 0.950 RESID 19 (L): HA 4.160 4.160 4.170 -0.010 RESID 19 (L): C 176.926 176.926 176.621 0.305 RESID 19 (L): CA 55.290 55.290 54.852 0.438 RESID 19 (L): CB 42.448 42.448 42.153 0.295 RESID 19 (L): H 7.095 7.095 7.275 -0.180 RESID 20 (E): N 125.330 125.330 122.939 2.391 RESID 20 (E): HA 4.608 4.608 4.403 0.205 RESID 20 (E): C 175.915 175.915 175.692 0.223 RESID 20 (E): CA 54.773 54.773 54.904 -0.131 RESID 20 (E): CB 29.590 29.590 29.777 -0.187 RESID 20 (E): H 8.535 8.535 8.371 0.164 RESID 21 (P): HA 4.333 4.333 4.180 0.153 RESID 21 (P): C 177.196 177.196 177.581 -0.385 RESID 21 (P): CA 64.780 64.780 64.592 0.188 RESID 21 (P): CB 31.850 31.850 31.840 0.010 RESID 22 (S): N 111.220 111.220 115.333 -4.113 RESID 22 (S): HA 4.398 4.398 4.390 0.008 RESID 22 (S): C 175.056 175.056 174.100 0.956 RESID 22 (S): CA 58.530 58.530 57.754 0.776 RESID 22 (S): CB 63.500 63.500 62.344 1.156 RESID 22 (S): H 7.967 7.967 8.039 -0.072 RESID 23 (T): N 117.440 117.440 114.601 2.839 RESID 23 (T): HA 4.279 4.279 4.244 0.035 RESID 23 (T): C 174.573 174.573 175.936 -1.363 RESID 23 (T): CA 62.920 62.920 62.278 0.642 RESID 23 (T): CB 69.260 69.260 69.453 -0.193 RESID 23 (T): H 7.936 7.936 7.684 0.252 RESID 24 (S): N 119.820 119.820 120.627 -0.807 RESID 24 (S): HA 4.485 4.485 4.356 0.129 RESID 24 (S): C 174.082 174.082 174.854 -0.772 RESID 24 (S): CA 58.600 58.600 60.065 -1.465 RESID 24 (S): CB 63.430 63.430 63.117 0.313 RESID 24 (S): H 8.438 8.438 8.616 -0.178 RESID 25 (I): N 123.140 123.140 122.209 0.931 RESID 25 (I): HA 4.479 4.479 4.221 0.258 RESID 25 (I): C 176.472 176.472 176.378 0.094 RESID 25 (I): CA 61.010 61.010 61.357 -0.347 RESID 25 (I): CB 39.460 39.460 38.859 0.601 RESID 25 (I): H 7.870 7.870 7.697 0.173 RESID 26 (T): N 118.120 118.120 116.326 1.794 RESID 26 (T): HA 4.394 4.394 4.599 -0.205 RESID 26 (T): C 175.540 175.540 175.517 0.023 RESID 26 (T): CA 61.890 61.890 60.403 1.487 RESID 26 (T): CB 71.320 71.320 70.674 0.646 RESID 26 (T): H 8.649 8.649 8.154 0.495 RESID 27 (L): N 123.130 123.130 121.282 1.848 RESID 27 (L): HA 4.089 4.089 4.181 -0.092 RESID 27 (L): C 178.653 178.653 177.961 0.692 RESID 27 (L): CA 58.760 58.760 57.794 0.966 RESID 27 (L): CB 41.180 41.180 41.393 -0.213 RESID 27 (L): H 8.766 8.766 8.521 0.245 RESID 28 (A): N 119.510 119.510 121.014 -1.504 RESID 28 (A): HA 4.263 4.263 4.089 0.174 RESID 28 (A): C 178.218 178.218 179.986 -1.768 RESID 28 (A): CA 55.320 55.320 54.868 0.452 RESID 28 (A): CB 18.120 18.120 18.153 -0.033 RESID 28 (A): H 8.546 8.546 8.295 0.251 RESID 29 (E): N 118.210 118.210 117.823 0.387 RESID 29 (E): HA 4.081 4.081 4.124 -0.043 RESID 29 (E): C 179.929 179.929 179.367 0.562 RESID 29 (E): CA 59.300 59.300 59.190 0.110 RESID 29 (E): CB 30.076 30.076 29.467 0.609 RESID 29 (E): H 7.719 7.719 8.158 -0.439 RESID 30 (R): N 121.350 121.350 120.591 0.759 RESID 30 (R): HA 3.959 3.959 4.040 -0.081 RESID 30 (R): C 177.538 177.538 178.917 -1.379 RESID 30 (R): CA 60.645 60.645 59.749 0.896 RESID 30 (R): CB 31.000 31.000 30.106 0.894 RESID 30 (R): H 8.410 8.410 8.015 0.395 RESID 31 (Q): N 117.670 117.670 119.130 -1.460 RESID 31 (Q): HA 3.952 3.952 4.075 -0.123 RESID 31 (Q): C 178.220 178.220 179.035 -0.815 RESID 31 (Q): CA 58.955 58.955 59.325 -0.370 RESID 31 (Q): CB 28.630 28.630 28.603 0.027 RESID 31 (Q): H 8.742 8.742 8.422 0.320 RESID 32 (Q): N 117.910 117.910 118.656 -0.746 RESID 32 (Q): HA 3.987 3.987 4.221 -0.234 RESID 32 (Q): C 177.712 177.712 178.491 -0.779 RESID 32 (Q): CA 58.330 58.330 58.442 -0.112 RESID 32 (Q): CB 28.320 28.320 28.531 -0.211 RESID 32 (Q): H 7.732 7.732 7.877 -0.145 RESID 33 (L): N 119.680 119.680 121.853 -2.173 RESID 33 (L): HA 4.404 4.404 4.081 0.323 RESID 33 (L): C 178.876 178.876 177.847 1.029 RESID 33 (L): CA 58.050 58.050 57.495 0.555 RESID 33 (L): CB 41.800 41.800 41.450 0.350 RESID 33 (L): H 7.846 7.846 8.502 -0.656 RESID 34 (A): N 121.660 121.660 122.682 -1.022 RESID 34 (A): HA 3.741 3.741 4.045 -0.304 RESID 34 (A): C 180.025 180.025 179.441 0.584 RESID 34 (A): CA 55.670 55.670 55.169 0.501 RESID 34 (A): CB 18.940 18.940 18.147 0.793 RESID 34 (A): H 8.308 8.308 8.623 -0.315 RESID 35 (Y): N 120.860 120.860 119.526 1.334 RESID 35 (Y): HA 3.758 3.758 3.831 -0.073 RESID 35 (Y): C 176.384 176.384 177.235 -0.851 RESID 35 (Y): CA 62.020 62.020 61.881 0.139 RESID 35 (Y): CB 38.460 38.460 37.980 0.480 RESID 35 (Y): H 8.457 8.457 8.268 0.189 RESID 36 (D): N 120.570 120.570 119.691 0.879 RESID 36 (D): HA 4.235 4.235 4.194 0.041 RESID 36 (D): C 180.544 180.544 178.791 1.753 RESID 36 (D): CA 57.940 57.940 57.660 0.280 RESID 36 (D): CB 40.470 40.470 40.825 -0.355 RESID 36 (D): H 9.072 9.072 8.348 0.724 RESID 37 (L): N 123.000 123.000 120.339 2.661 RESID 37 (L): HA 4.146 4.146 4.018 0.128 RESID 37 (L): C 178.743 178.743 179.090 -0.347 RESID 37 (L): CA 58.614 58.614 58.612 0.002 RESID 37 (L): CB 42.810 42.810 41.975 0.835 RESID 37 (L): H 9.068 9.068 8.610 0.458 RESID 38 (S): N 116.650 116.650 115.516 1.134 RESID 38 (S): HA 3.680 3.680 4.198 -0.518 RESID 38 (S): C 174.113 174.113 176.592 -2.479 RESID 38 (S): CA 59.430 59.430 62.256 -2.826 RESID 38 (S): CB 63.559 63.559 62.847 0.712 RESID 38 (S): H 7.824 7.824 7.777 0.047 RESID 39 (I): N 121.198 121.198 122.035 -0.837 RESID 39 (I): HA 3.405 3.405 3.493 -0.088 RESID 39 (I): C 176.113 176.113 177.851 -1.738 RESID 39 (I): CA 62.360 62.360 63.583 -1.223 RESID 39 (I): CB 35.348 35.348 36.699 -1.351 RESID 39 (I): H 8.313 8.313 8.182 0.131 RESID 40 (S): N 115.537 115.537 115.833 -0.296 RESID 40 (S): HA 4.534 4.534 4.059 0.475 RESID 40 (S): C 174.881 174.881 177.042 -2.161 RESID 40 (S): CA 62.520 62.520 61.943 0.577 RESID 40 (S): CB 62.670 62.670 62.990 -0.320 RESID 40 (S): H 7.961 7.961 8.329 -0.368 RESID 41 (A): N 123.360 123.360 124.746 -1.386 RESID 41 (A): HA 3.592 3.592 3.800 -0.208 RESID 41 (A): C 178.822 178.822 179.846 -1.024 RESID 41 (A): CA 54.122 54.122 54.570 -0.448 RESID 41 (A): CB 18.390 18.390 18.137 0.253 RESID 41 (A): H 7.878 7.878 8.204 -0.326 RESID 42 (L): N 115.790 115.790 117.678 -1.888 RESID 42 (L): HA 3.576 3.576 4.214 -0.638 RESID 42 (L): C 179.683 179.683 177.021 2.662 RESID 42 (L): CA 58.731 58.731 57.345 1.386 RESID 42 (L): CB 42.210 42.210 41.818 0.392 RESID 42 (L): H 7.737 7.737 8.313 -0.576 RESID 43 (L): N 113.670 113.670 113.713 -0.043 RESID 43 (L): HA 4.007 4.007 4.341 -0.334 RESID 43 (L): C 177.279 177.279 176.161 1.118 RESID 43 (L): CA 54.930 54.930 53.211 1.719 RESID 43 (L): CB 40.820 40.820 41.465 -0.645 RESID 43 (L): H 7.798 7.798 7.032 0.766 RESID 44 (G): N 108.270 108.270 108.195 0.075 RESID 44 (G): C 177.020 177.020 173.850 3.170 RESID 44 (G): CA 46.890 46.890 44.933 1.957 RESID 44 (G): H 7.984 7.984 7.649 0.335 RESID 45 (D): N 128.400 128.400 125.172 3.228 RESID 45 (D): HA 4.559 4.559 4.444 0.115 RESID 45 (D): C 177.183 177.183 176.959 0.224 RESID 45 (D): CA 55.450 55.450 56.897 -1.447 RESID 45 (D): CB 39.790 39.790 41.279 -1.489 RESID 45 (D): H 9.073 9.073 8.589 0.484 RESID 46 (K): N 117.230 117.230 115.482 1.748 RESID 46 (K): HA 4.945 4.945 4.430 0.515 RESID 46 (K): C 176.544 176.544 175.428 1.116 RESID 46 (K): CA 55.610 55.610 55.884 -0.274 RESID 46 (K): CB 33.960 33.960 33.380 0.580 RESID 46 (K): H 8.987 8.987 8.194 0.793 RESID 47 (I): N 121.540 121.540 120.081 1.459 RESID 47 (I): HA 4.097 4.097 3.819 0.278 RESID 47 (I): C 174.082 174.082 174.894 -0.812 RESID 47 (I): CA 61.080 61.080 60.155 0.925 RESID 47 (I): CB 37.008 37.008 35.151 1.857 RESID 47 (I): H 6.840 6.840 7.761 -0.921 RESID 48 (Y): N 123.820 123.820 128.468 -4.648 RESID 48 (Y): HA 4.309 4.309 4.707 -0.398 RESID 48 (Y): C 173.249 173.249 175.216 -1.967 RESID 48 (Y): CA 57.350 57.350 59.086 -1.736 RESID 48 (Y): CB 39.230 39.230 40.786 -1.556 RESID 48 (Y): H 8.511 8.511 8.544 -0.033 RESID 49 (N): N 116.100 116.100 119.695 -3.595 RESID 49 (N): HA 4.451 4.451 4.202 0.249 RESID 49 (N): C 175.429 175.429 176.419 -0.990 RESID 49 (N): CA 53.077 53.077 55.244 -2.167 RESID 49 (N): CB 39.916 39.916 38.498 1.419 RESID 49 (N): H 6.906 6.906 8.198 -1.292 RESID 50 (F): N 124.360 124.360 113.430 10.930 RESID 50 (F): HA 5.011 5.011 3.943 1.068 RESID 50 (F): C 176.190 176.190 177.191 -1.001 RESID 50 (F): CA 55.863 55.863 60.440 -4.577 RESID 50 (F): CB 38.482 38.482 36.821 1.661 RESID 50 (F): H 8.980 8.980 8.214 0.766 RESID 51 (G): N 109.740 109.740 105.833 3.907 RESID 51 (G): C 175.758 175.758 175.436 0.322 RESID 51 (G): CA 48.300 48.300 46.915 1.385 RESID 51 (G): H 8.658 8.658 8.315 0.343 RESID 52 (E): N 120.700 120.700 123.171 -2.471 RESID 52 (E): HA 4.082 4.082 4.170 -0.088 RESID 52 (E): C 178.240 178.240 179.139 -0.899 RESID 52 (E): CA 59.210 59.210 59.206 0.004 RESID 52 (E): CB 29.739 29.739 29.735 0.004 RESID 52 (E): H 8.321 8.321 8.765 -0.444 RESID 53 (L): N 119.400 119.400 122.303 -2.903 RESID 53 (L): HA 4.158 4.158 4.092 0.066 RESID 53 (L): C 178.344 178.344 178.988 -0.644 RESID 53 (L): CA 57.790 57.790 57.978 -0.188 RESID 53 (L): CB 42.840 42.840 41.862 0.978 RESID 53 (L): H 7.694 7.694 8.119 -0.425 RESID 54 (L): N 114.230 114.230 117.956 -3.726 RESID 54 (L): HA 3.923 3.923 4.131 -0.208 RESID 54 (L): C 178.643 178.643 177.131 1.512 RESID 54 (L): CA 57.730 57.730 57.013 0.717 RESID 54 (L): CB 41.850 41.850 41.991 -0.141 RESID 54 (L): H 8.369 8.369 8.495 -0.126 RESID 55 (H): N 113.420 113.420 112.966 0.454 RESID 55 (H): HA 4.707 4.707 4.909 -0.202 RESID 55 (H): C 173.981 173.981 174.352 -0.371 RESID 55 (H): CA 55.520 55.520 55.323 0.197 RESID 55 (H): CB 29.280 29.280 30.854 -1.574 RESID 55 (H): H 7.569 7.569 7.588 -0.019 RESID 56 (H): N 126.050 126.050 123.233 2.817 RESID 56 (H): HA 4.481 4.481 4.632 -0.151 RESID 56 (H): C 176.705 176.705 175.440 1.265 RESID 56 (H): CA 57.350 57.350 55.257 2.093 RESID 56 (H): CB 31.720 31.720 31.590 0.129 RESID 56 (H): H 8.068 8.068 7.831 0.237 RESID 57 (P): HA 4.377 4.377 4.249 0.128 RESID 57 (P): C 179.790 179.790 178.520 1.270 RESID 57 (P): CA 65.440 65.440 64.986 0.455 RESID 57 (P): CB 32.430 32.430 31.759 0.671 RESID 58 (I): N 124.900 124.900 120.655 4.245 RESID 58 (I): HA 4.270 4.270 3.748 0.522 RESID 58 (I): C 177.782 177.782 177.105 0.677 RESID 58 (I): CA 62.530 62.530 63.891 -1.361 RESID 58 (I): CB 38.270 38.270 37.639 0.631 RESID 58 (I): H 11.871 11.871 7.402 4.469 RESID 59 (M): N 120.230 120.230 116.212 4.018 RESID 59 (M): HA 4.431 4.431 4.318 0.113 RESID 59 (M): C 178.757 178.757 177.868 0.889 RESID 59 (M): CA 55.720 55.720 55.018 0.702 RESID 59 (M): CB 30.980 30.980 30.592 0.388 RESID 59 (M): H 8.152 8.152 8.193 -0.041 RESID 60 (E): N 119.080 119.080 119.466 -0.386 RESID 60 (E): HA 4.008 4.008 3.949 0.059 RESID 60 (E): C 178.242 178.242 178.415 -0.173 RESID 60 (E): CA 58.520 58.520 59.790 -1.270 RESID 60 (E): CB 29.547 29.547 28.668 0.879 RESID 60 (E): H 7.889 7.889 8.164 -0.275 RESID 61 (T): N 106.740 106.740 111.985 -5.245 RESID 61 (T): HA 4.120 4.120 4.090 0.030 RESID 61 (T): C 176.056 176.056 175.819 0.237 RESID 61 (T): CA 64.520 64.520 64.788 -0.269 RESID 61 (T): CB 69.420 69.420 68.847 0.572 RESID 61 (T): H 7.558 7.558 7.719 -0.161 RESID 62 (I): N 113.140 113.140 114.455 -1.315 RESID 62 (I): HA 4.587 4.587 4.548 0.039 RESID 62 (I): C 176.843 176.843 177.242 -0.399 RESID 62 (I): CA 61.790 61.790 62.692 -0.902 RESID 62 (I): CB 40.370 40.370 39.688 0.682 RESID 62 (I): H 7.235 7.235 7.372 -0.137 RESID 63 (V): N 122.110 122.110 119.438 2.672 RESID 63 (V): HA 3.346 3.346 3.490 -0.144 RESID 63 (V): C 175.165 175.165 177.870 -2.705 RESID 63 (V): CA 64.440 64.440 66.124 -1.684 RESID 63 (V): CB 31.199 31.199 30.945 0.254 RESID 63 (V): H 7.436 7.436 7.858 -0.422 RESID 64 (N): N 116.810 116.810 117.231 -0.421 RESID 64 (N): HA 4.781 4.781 4.574 0.207 RESID 64 (N): C 174.101 174.101 174.928 -0.827 RESID 64 (N): CA 52.900 52.900 54.816 -1.916 RESID 64 (N): CB 38.779 38.779 38.851 -0.072 RESID 64 (N): H 8.352 8.352 7.936 0.416 RESID 65 (D): N 120.930 120.930 118.179 2.751 RESID 65 (D): HA 4.880 4.880 4.733 0.147 RESID 65 (D): C 177.534 177.534 175.316 2.218 RESID 65 (D): CA 53.170 53.170 53.552 -0.382 RESID 65 (D): CB 43.100 43.100 41.874 1.226 RESID 65 (D): H 7.453 7.453 7.402 0.051 RESID 66 (S): HA 4.356 4.356 4.001 0.355 RESID 66 (S): C 176.310 176.310 175.029 1.281 RESID 66 (S): CA 61.350 61.350 59.845 1.505 RESID 66 (S): CB 63.120 63.120 61.803 1.317 RESID 66 (S): H 7.010 7.010 8.022 -1.012 RESID 67 (N): N 120.050 120.050 119.337 0.713 RESID 67 (N): HA 4.605 4.605 4.310 0.295 RESID 67 (N): C 176.107 176.107 174.435 1.672 RESID 67 (N): CA 55.570 55.570 56.127 -0.557 RESID 67 (N): CB 38.600 38.600 38.980 -0.380 RESID 67 (N): H 9.014 9.014 7.986 1.028 RESID 68 (Y): N 114.840 114.840 114.182 0.658 RESID 68 (Y): HA 4.519 4.519 4.527 -0.008 RESID 68 (Y): C 175.709 175.709 174.829 0.880 RESID 68 (Y): CA 57.610 57.610 56.035 1.575 RESID 68 (Y): CB 39.750 39.750 37.746 2.004 RESID 68 (Y): H 8.276 8.276 7.955 0.321 RESID 69 (D): N 122.810 122.810 122.626 0.184 RESID 69 (D): HA 4.452 4.452 4.349 0.103 RESID 69 (D): C 178.371 178.371 177.450 0.921 RESID 69 (D): CA 58.630 58.630 58.508 0.122 RESID 69 (D): CB 40.630 40.630 40.937 -0.307 RESID 69 (D): H 7.806 7.806 7.846 -0.040 RESID 70 (W): N 117.270 117.270 118.866 -1.596 RESID 70 (W): HA 4.164 4.164 4.496 -0.332 RESID 70 (W): C 176.090 176.090 177.798 -1.708 RESID 70 (W): CA 58.530 58.530 58.916 -0.386 RESID 70 (W): CB 27.550 27.550 28.783 -1.233 RESID 70 (W): H 8.172 8.172 7.899 0.273 RESID 71 (L): N 125.263 125.263 122.132 3.131 RESID 71 (L): HA 3.240 3.240 3.872 -0.632 RESID 71 (L): C 178.306 178.306 178.349 -0.043 RESID 71 (L): CA 57.610 57.610 57.447 0.163 RESID 71 (L): CB 41.190 41.190 40.022 1.168 RESID 71 (L): H 6.251 6.251 6.862 -0.611 RESID 72 (F): N 117.630 117.630 120.177 -2.547 RESID 72 (F): HA 3.813 3.813 4.037 -0.224 RESID 72 (F): C 178.797 178.797 177.258 1.539 RESID 72 (F): CA 62.571 62.571 62.021 0.550 RESID 72 (F): CB 38.810 38.810 39.067 -0.257 RESID 72 (F): H 6.996 6.996 8.647 -1.651 RESID 73 (Q): N 117.950 117.950 117.979 -0.029 RESID 73 (Q): HA 4.066 4.066 3.867 0.199 RESID 73 (Q): C 179.341 179.341 178.329 1.012 RESID 73 (Q): CA 59.090 59.090 58.956 0.134 RESID 73 (Q): CB 28.250 28.250 28.805 -0.555 RESID 73 (Q): H 8.415 8.415 8.555 -0.140 RESID 74 (L): N 122.275 122.275 122.183 0.092 RESID 74 (L): HA 4.070 4.070 4.073 -0.003 RESID 74 (L): C 177.889 177.889 178.061 -0.172 RESID 74 (L): CA 58.570 58.570 57.922 0.648 RESID 74 (L): CB 42.180 42.180 41.758 0.422 RESID 74 (L): H 8.365 8.365 8.204 0.161 RESID 75 (L): N 118.123 118.123 118.681 -0.558 RESID 75 (L): HA 3.727 3.727 3.889 -0.162 RESID 75 (L): C 180.172 180.172 178.286 1.886 RESID 75 (L): CA 58.453 58.453 58.432 0.021 RESID 75 (L): CB 42.340 42.340 41.190 1.150 RESID 75 (L): H 8.210 8.210 8.168 0.042 RESID 76 (N): N 117.960 117.960 119.170 -1.210 RESID 76 (N): HA 4.375 4.375 4.082 0.293 RESID 76 (N): C 176.582 176.582 176.996 -0.414 RESID 76 (N): CA 56.960 56.960 56.307 0.653 RESID 76 (N): CB 38.950 38.950 38.115 0.835 RESID 76 (N): H 8.363 8.363 8.376 -0.013 RESID 77 (A): N 121.740 121.740 121.828 -0.088 RESID 77 (A): HA 4.167 4.167 4.013 0.154 RESID 77 (A): C 179.988 179.988 179.901 0.087 RESID 77 (A): CA 55.560 55.560 54.766 0.794 RESID 77 (A): CB 17.330 17.330 18.354 -1.024 RESID 77 (A): H 8.385 8.385 8.061 0.324 RESID 78 (L): N 116.550 116.550 118.684 -2.134 RESID 78 (L): HA 3.653 3.653 3.724 -0.071 RESID 78 (L): C 177.576 177.576 179.554 -1.978 RESID 78 (L): CA 58.984 58.984 58.124 0.860 RESID 78 (L): CB 42.010 42.010 41.329 0.681 RESID 78 (L): H 7.965 7.965 8.087 -0.122 RESID 79 (T): N 113.220 113.220 115.521 -2.301 RESID 79 (T): HA 3.807 3.807 3.852 -0.045 RESID 79 (T): C 176.163 176.163 175.586 0.577 RESID 79 (T): CA 66.980 66.980 66.280 0.700 RESID 79 (T): CB 69.240 69.240 68.748 0.492 RESID 79 (T): H 7.565 7.565 7.939 -0.374 RESID 80 (V): N 110.800 110.800 111.965 -1.165 RESID 80 (V): HA 4.509 4.509 4.430 0.079 RESID 80 (V): C 176.751 176.751 175.941 0.810 RESID 80 (V): CA 60.890 60.890 60.866 0.024 RESID 80 (V): CB 32.005 32.005 31.606 0.399 RESID 80 (V): H 7.792 7.792 7.326 0.466 RESID 81 (G): N 112.910 112.910 110.288 2.622 RESID 81 (G): C 173.874 173.874 174.258 -0.384 RESID 81 (G): CA 47.280 47.280 46.030 1.250 RESID 81 (G): H 7.506 7.506 7.402 0.104 RESID 82 (D): N 119.112 119.112 119.992 -0.880 RESID 82 (D): HA 4.840 4.840 4.851 -0.011 RESID 82 (D): C 175.706 175.706 175.885 -0.179 RESID 82 (D): CA 51.920 51.920 51.956 -0.036 RESID 82 (D): CB 39.950 39.950 39.883 0.067 RESID 82 (D): H 8.254 8.254 8.005 0.249 RESID 83 (F): N 123.870 123.870 124.387 -0.517 RESID 83 (F): HA 3.828 3.828 4.120 -0.292 RESID 83 (F): C 177.950 177.950 177.463 0.487 RESID 83 (F): CA 62.570 62.570 62.131 0.439 RESID 83 (F): CB 39.120 39.120 39.166 -0.046 RESID 83 (F): H 8.025 8.025 8.176 -0.151 RESID 84 (D): N 119.583 119.583 119.760 -0.177 RESID 84 (D): HA 4.522 4.522 4.481 0.041 RESID 84 (D): C 179.005 179.005 178.696 0.309 RESID 84 (D): CA 57.660 57.660 57.792 -0.132 RESID 84 (D): CB 40.560 40.560 40.891 -0.331 RESID 84 (D): H 8.464 8.464 8.256 0.208 RESID 85 (K): N 122.200 122.200 119.896 2.304 RESID 85 (K): HA 4.092 4.092 4.095 -0.003 RESID 85 (K): C 178.580 178.580 179.073 -0.493 RESID 85 (K): CA 58.250 58.250 58.921 -0.671 RESID 85 (K): CB 32.310 32.310 32.306 0.004 RESID 85 (K): H 8.009 8.009 8.457 -0.448 RESID 86 (F): N 118.590 118.590 121.051 -2.461 RESID 86 (F): HA 3.836 3.836 3.998 -0.162 RESID 86 (F): C 175.649 175.649 176.674 -1.025 RESID 86 (F): CA 62.410 62.410 61.569 0.841 RESID 86 (F): CB 40.080 40.080 38.571 1.509 RESID 86 (F): H 8.331 8.331 8.769 -0.438 RESID 87 (D): N 117.790 117.790 119.166 -1.376 RESID 87 (D): HA 4.198 4.198 3.986 0.212 RESID 87 (D): C 178.542 178.542 178.507 0.035 RESID 87 (D): CA 57.840 57.840 57.610 0.230 RESID 87 (D): CB 41.890 41.890 40.614 1.276 RESID 87 (D): H 8.560 8.560 8.737 -0.177 RESID 88 (S): N 112.940 112.940 115.598 -2.658 RESID 88 (S): HA 4.153 4.153 4.239 -0.086 RESID 88 (S): C 176.823 176.823 175.840 0.983 RESID 88 (S): CA 61.590 61.590 61.869 -0.279 RESID 88 (S): CB 63.085 63.085 63.171 -0.086 RESID 88 (S): H 7.757 7.757 8.036 -0.279 RESID 89 (L): N 121.710 121.710 121.747 -0.037 RESID 89 (L): HA 4.168 4.168 4.162 0.006 RESID 89 (L): C 180.006 180.006 177.911 2.095 RESID 89 (L): CA 57.830 57.830 57.760 0.070 RESID 89 (L): CB 43.380 43.380 41.944 1.436 RESID 89 (L): H 8.173 8.173 7.326 0.847 RESID 90 (I): N 119.830 119.830 120.778 -0.948 RESID 90 (I): HA 3.545 3.545 3.431 0.114 RESID 90 (I): C 177.083 177.083 178.525 -1.442 RESID 90 (I): CA 62.910 62.910 64.684 -1.774 RESID 90 (I): CB 36.080 36.080 36.461 -0.381 RESID 90 (I): H 8.424 8.424 8.448 -0.024 RESID 91 (K): N 117.980 117.980 117.752 0.228 RESID 91 (K): HA 3.901 3.901 3.953 -0.052 RESID 91 (K): C 178.803 178.803 178.005 0.798 RESID 91 (K): CA 59.510 59.510 59.159 0.351 RESID 91 (K): CB 32.760 32.760 32.266 0.494 RESID 91 (K): H 7.569 7.569 8.219 -0.650 RESID 92 (V): N 115.450 115.450 117.627 -2.177 RESID 92 (V): HA 3.928 3.928 4.043 -0.115 RESID 92 (V): C 177.767 177.767 177.634 0.133 RESID 92 (V): CA 64.550 64.550 64.809 -0.259 RESID 92 (V): CB 32.790 32.790 32.692 0.098 RESID 92 (V): H 7.432 7.432 7.712 -0.280 RESID 93 (Q): N 117.250 117.250 119.457 -2.207 RESID 93 (Q): HA 3.997 3.997 3.997 -0.000 RESID 93 (Q): C 178.756 178.756 178.880 -0.124 RESID 93 (Q): CA 57.560 57.560 57.796 -0.236 RESID 93 (Q): CB 28.670 28.670 28.492 0.178 RESID 93 (Q): H 8.127 8.127 8.604 -0.477 RESID 94 (I): N 118.013 118.013 120.173 -2.160 RESID 94 (I): HA 3.640 3.640 3.769 -0.129 RESID 94 (I): C 176.252 176.252 178.686 -2.434 RESID 94 (I): CA 64.980 64.980 63.349 1.631 RESID 94 (I): CB 37.130 37.130 36.792 0.338 RESID 94 (I): H 8.390 8.390 7.719 0.671 RESID 95 (S): N 112.220 112.220 116.422 -4.202 RESID 95 (S): HA 4.158 4.158 4.134 0.024 RESID 95 (S): C 174.893 174.893 175.863 -0.970 RESID 95 (S): CA 59.890 59.890 61.132 -1.242 RESID 95 (S): CB 63.170 63.170 62.910 0.260 RESID 95 (S): H 7.227 7.227 8.229 -1.002 RESID 96 (K): N 119.000 119.000 118.466 0.534 RESID 96 (K): HA 4.325 4.325 4.192 0.133 RESID 96 (K): C 175.903 175.903 176.118 -0.215 RESID 96 (K): CA 56.600 56.600 57.010 -0.410 RESID 96 (K): CB 33.940 33.940 33.145 0.795 RESID 96 (K): H 7.250 7.250 7.553 -0.303 RESID 97 (I): N 120.530 120.530 121.004 -0.474 RESID 97 (I): HA 4.599 4.599 4.577 0.022 RESID 97 (I): C 173.784 173.784 174.191 -0.407 RESID 97 (I): CA 57.412 57.412 57.899 -0.487 RESID 97 (I): CB 37.560 37.560 39.970 -2.410 RESID 97 (I): H 7.713 7.713 7.518 0.195 RESID 98 (P): HA 4.293 4.293 4.273 0.020 RESID 98 (P): C 178.885 178.885 178.250 0.635 RESID 98 (P): CA 66.320 66.320 65.865 0.455 RESID 98 (P): CB 32.270 32.270 32.106 0.164 RESID 99 (I): N 115.600 115.600 118.944 -3.344 RESID 99 (I): HA 4.292 4.292 3.864 0.428 RESID 99 (I): C 177.025 177.025 177.574 -0.549 RESID 99 (I): CA 63.780 63.780 64.376 -0.596 RESID 99 (I): CB 38.080 38.080 37.870 0.211 RESID 99 (I): H 8.552 8.552 8.083 0.469 RESID 100 (L): N 119.430 119.430 119.501 -0.071 RESID 100 (L): HA 4.223 4.223 4.027 0.196 RESID 100 (L): C 178.223 178.223 178.783 -0.560 RESID 100 (L): CA 57.110 57.110 57.248 -0.138 RESID 100 (L): CB 42.220 42.220 41.344 0.876 RESID 100 (L): H 7.404 7.404 7.854 -0.450 RESID 101 (A): N 121.390 121.390 120.438 0.952 RESID 101 (A): HA 3.917 3.917 3.989 -0.072 RESID 101 (A): C 181.827 181.827 180.416 1.411 RESID 101 (A): CA 55.410 55.410 54.861 0.549 RESID 101 (A): CB 17.950 17.950 18.191 -0.241 RESID 101 (A): H 7.839 7.839 8.201 -0.362 RESID 102 (Q): N 115.470 115.470 117.616 -2.146 RESID 102 (Q): HA 4.077 4.077 4.001 0.076 RESID 102 (Q): C 176.572 176.572 177.635 -1.063 RESID 102 (Q): CA 57.580 57.580 58.373 -0.793 RESID 102 (Q): CB 28.630 28.630 29.083 -0.453 RESID 102 (Q): H 8.276 8.276 7.930 0.346 RESID 103 (H): N 115.980 115.980 115.219 0.761 RESID 103 (H): HA 5.124 5.124 4.960 0.164 RESID 103 (H): C 175.326 175.326 174.978 0.348 RESID 103 (H): CA 56.350 56.350 55.019 1.331 RESID 103 (H): CB 30.990 30.990 29.184 1.806 RESID 103 (H): H 7.450 7.450 7.805 -0.355 RESID 104 (E): N 122.920 122.920 121.947 0.973 RESID 104 (E): HA 3.813 3.813 4.057 -0.244 RESID 104 (E): C 177.960 177.960 178.055 -0.095 RESID 104 (E): CA 61.510 61.510 60.856 0.654 RESID 104 (E): CB 29.500 29.500 29.686 -0.186 RESID 104 (E): H 7.332 7.332 7.651 -0.319 RESID 105 (S): N 113.180 113.180 114.754 -1.574 RESID 105 (S): HA 4.234 4.234 4.336 -0.102 RESID 105 (S): C 177.512 177.512 176.742 0.770 RESID 105 (S): CA 62.100 62.100 60.756 1.344 RESID 105 (S): CB 62.100 62.100 62.952 -0.852 RESID 105 (S): H 8.931 8.931 8.675 0.256 RESID 106 (F): N 123.770 123.770 122.464 1.306 RESID 106 (F): HA 4.427 4.427 4.356 0.071 RESID 106 (F): C 178.007 178.007 177.786 0.221 RESID 106 (F): CA 61.390 61.390 61.315 0.076 RESID 106 (F): CB 39.130 39.130 38.838 0.292 RESID 106 (F): H 8.040 8.040 8.170 -0.130 RESID 107 (L): N 121.397 121.397 121.403 -0.006 RESID 107 (L): HA 4.006 4.006 4.099 -0.093 RESID 107 (L): C 178.165 178.165 179.399 -1.234 RESID 107 (L): CA 58.280 58.280 58.564 -0.284 RESID 107 (L): CB 42.169 42.169 41.277 0.892 RESID 107 (L): H 8.481 8.481 8.859 -0.378 RESID 108 (R): N 117.450 117.450 117.556 -0.106 RESID 108 (R): HA 4.139 4.139 4.183 -0.043 RESID 108 (R): C 178.343 178.343 178.349 -0.006 RESID 108 (R): CA 59.580 59.580 58.925 0.655 RESID 108 (R): CB 29.170 29.170 29.355 -0.184 RESID 108 (R): H 8.480 8.480 8.388 0.092 RESID 109 (Q): N 119.098 119.098 119.497 -0.399 RESID 109 (Q): HA 4.075 4.075 4.151 -0.076 RESID 109 (Q): CA 59.295 59.295 59.091 0.204 RESID 109 (Q): CB 29.508 29.508 28.733 0.775 RESID 109 (Q): H 7.886 7.886 7.908 -0.022 RESID 110 (K): N 121.110 121.110 121.113 -0.003 RESID 110 (K): HA 3.988 3.988 4.101 -0.113 RESID 110 (K): C 178.368 178.368 178.909 -0.541 RESID 110 (K): CA 61.550 61.550 58.770 2.780 RESID 110 (K): CB 30.260 30.260 32.086 -1.826 RESID 110 (K): H 8.356 8.356 8.475 -0.119 RESID 111 (I): N 116.870 116.870 119.918 -3.048 RESID 111 (I): HA 3.898 3.898 3.564 0.334 RESID 111 (I): C 178.036 178.036 176.970 1.066 RESID 111 (I): CA 65.101 65.101 64.327 0.774 RESID 111 (I): CB 36.915 36.915 37.356 -0.441 RESID 111 (I): H 7.848 7.848 7.759 0.089 RESID 112 (C): N 123.990 123.990 118.501 5.489 RESID 112 (C): HA 4.081 4.081 4.318 -0.237 RESID 112 (C): C 176.276 176.276 176.822 -0.546 RESID 112 (C): CA 65.400 65.400 63.662 1.738 RESID 112 (C): CB 27.370 27.370 27.954 -0.584 RESID 112 (C): H 7.473 7.473 7.600 -0.127 RESID 113 (L): N 120.218 120.218 121.488 -1.270 RESID 113 (L): HA 3.843 3.843 3.718 0.125 RESID 113 (L): C 178.584 178.584 178.808 -0.224 RESID 113 (L): CA 58.520 58.520 58.633 -0.113 RESID 113 (L): CB 42.550 42.550 41.673 0.877 RESID 113 (L): H 8.443 8.443 8.684 -0.241 RESID 114 (M): N 116.910 116.910 117.622 -0.712 RESID 114 (M): HA 3.952 3.952 4.219 -0.267 RESID 114 (M): C 178.724 178.724 178.229 0.495 RESID 114 (M): CA 60.070 60.070 59.508 0.562 RESID 114 (M): CB 32.910 32.910 32.595 0.315 RESID 114 (M): H 8.840 8.840 8.518 0.322 RESID 115 (T): N 115.670 115.670 116.912 -1.242 RESID 115 (T): HA 4.083 4.083 4.059 0.024 RESID 115 (T): C 177.434 177.434 176.659 0.775 RESID 115 (T): CA 66.740 66.740 67.474 -0.734 RESID 115 (T): CB 68.630 68.630 68.555 0.075 RESID 115 (T): H 8.095 8.095 8.070 0.025 RESID 116 (L): N 125.420 125.420 123.920 1.500 RESID 116 (L): HA 3.855 3.855 4.035 -0.180 RESID 116 (L): C 176.903 176.903 177.773 -0.870 RESID 116 (L): CA 58.936 58.936 58.358 0.578 RESID 116 (L): CB 41.676 41.676 41.638 0.038 RESID 116 (L): H 8.164 8.164 7.957 0.207 RESID 117 (I): N 114.740 114.740 118.959 -4.219 RESID 117 (I): HA 3.619 3.619 3.440 0.179 RESID 117 (I): C 177.806 177.806 177.979 -0.173 RESID 117 (I): CA 64.590 64.590 65.910 -1.320 RESID 117 (I): CB 36.360 36.360 37.272 -0.911 RESID 117 (I): H 8.032 8.032 8.053 -0.021 RESID 118 (E): N 121.200 121.200 120.949 0.251 RESID 118 (E): HA 4.200 4.200 4.188 0.012 RESID 118 (E): C 178.314 178.314 179.212 -0.898 RESID 118 (E): CA 59.980 59.980 59.933 0.047 RESID 118 (E): CB 29.380 29.380 29.799 -0.419 RESID 118 (E): H 8.176 8.176 8.639 -0.463 RESID 119 (T): N 114.460 114.460 116.843 -2.383 RESID 119 (T): HA 3.917 3.917 4.024 -0.107 RESID 119 (T): C 175.551 175.551 177.130 -1.579 RESID 119 (T): CA 67.470 67.470 67.139 0.331 RESID 119 (T): CB 69.110 69.110 68.706 0.404 RESID 119 (T): H 8.008 8.008 8.136 -0.128 RESID 120 (V): N 118.050 118.050 121.217 -3.167 RESID 120 (V): HA 3.620 3.620 3.694 -0.074 RESID 120 (V): C 178.213 178.213 177.814 0.399 RESID 120 (V): CA 66.020 66.020 66.743 -0.723 RESID 120 (V): CB 31.830 31.830 31.479 0.351 RESID 120 (V): H 7.800 7.800 8.370 -0.570 RESID 121 (F): N 118.360 118.360 121.543 -3.183 RESID 121 (F): HA 4.220 4.220 4.179 0.041 RESID 121 (F): C 178.739 178.739 177.631 1.108 RESID 121 (F): CA 61.540 61.540 61.654 -0.114 RESID 121 (F): CB 40.130 40.130 39.093 1.037 RESID 121 (F): H 8.370 8.370 8.125 0.245 RESID 122 (V): N 118.710 118.710 117.857 0.853 RESID 122 (V): HA 3.625 3.625 3.538 0.087 RESID 122 (V): C 178.247 178.247 177.232 1.015 RESID 122 (V): CA 65.850 65.850 65.734 0.116 RESID 122 (V): CB 31.881 31.881 31.655 0.226 RESID 122 (V): H 8.959 8.959 8.728 0.231 RESID 123 (K): N 115.960 115.960 117.283 -1.323 RESID 123 (K): HA 4.316 4.316 4.223 0.093 RESID 123 (K): C 176.148 176.148 175.829 0.319 RESID 123 (K): CA 56.530 56.530 55.885 0.645 RESID 123 (K): CB 32.030 32.030 32.009 0.021 RESID 123 (K): H 7.688 7.688 7.761 -0.073 RESID 124 (N): N 117.440 117.440 116.742 0.698 RESID 124 (N): HA 4.344 4.344 4.378 -0.034 RESID 124 (N): C 174.205 174.205 174.514 -0.309 RESID 124 (N): CA 53.920 53.920 53.817 0.103 RESID 124 (N): CB 37.070 37.070 37.462 -0.392 RESID 124 (N): H 7.560 7.560 7.641 -0.081 RESID 125 (I): N 116.780 116.780 117.776 -0.996 RESID 125 (I): HA 4.110 4.110 4.030 0.080 RESID 125 (I): C 175.909 175.909 175.485 0.424 RESID 125 (I): CA 61.570 61.570 61.964 -0.394 RESID 125 (I): CB 39.970 39.970 38.199 1.771 RESID 125 (I): H 7.658 7.658 7.561 0.097 RESID 126 (R): N 122.400 122.400 122.386 0.014 RESID 126 (R): HA 4.631 4.631 4.493 0.138 RESID 126 (R): C 175.296 175.296 175.139 0.157 RESID 126 (R): CA 55.210 55.210 55.401 -0.191 RESID 126 (R): CB 31.217 31.217 31.947 -0.730 RESID 126 (R): H 8.658 8.658 8.538 0.120 RESID 127 (M): N 119.870 119.870 119.429 0.441 RESID 127 (M): HA 5.412 5.412 5.230 0.182 RESID 127 (M): C 174.169 174.169 174.341 -0.172 RESID 127 (M): CA 55.130 55.130 54.523 0.608 RESID 127 (M): CB 35.300 35.300 35.367 -0.068 RESID 127 (M): H 7.487 7.487 7.721 -0.234 RESID 128 (L): N 124.940 124.940 125.829 -0.889 RESID 128 (L): HA 4.890 4.890 4.975 -0.085 RESID 128 (L): C 174.857 174.857 174.735 0.122 RESID 128 (L): CA 54.170 54.170 53.742 0.428 RESID 128 (L): CB 46.090 46.090 47.176 -1.086 RESID 128 (L): H 8.961 8.961 9.042 -0.081 RESID 129 (S): N 119.080 119.080 114.101 4.979 RESID 129 (S): HA 5.503 5.503 5.150 0.353 RESID 129 (S): C 176.225 176.225 175.472 0.753 RESID 129 (S): CA 56.630 56.630 57.218 -0.588 RESID 129 (S): CB 66.030 66.030 64.985 1.045 RESID 129 (S): H 9.512 9.512 8.322 1.190 RESID 130 (F): N 120.530 120.530 123.505 -2.975 RESID 130 (F): HA 4.440 4.440 4.140 0.300 RESID 130 (F): C 179.046 179.046 177.546 1.500 RESID 130 (F): CA 58.730 58.730 59.954 -1.224 RESID 130 (F): CB 36.520 36.520 38.209 -1.689 RESID 130 (F): H 8.712 8.712 9.149 -0.437 RESID 131 (E): N 121.180 121.180 120.409 0.771 RESID 131 (E): HA 4.025 4.025 3.830 0.195 RESID 131 (E): C 178.039 178.039 178.139 -0.100 RESID 131 (E): CA 59.870 59.870 60.459 -0.589 RESID 131 (E): CB 29.470 29.470 29.112 0.358 RESID 131 (E): H 8.961 8.961 8.693 0.268 RESID 132 (D): N 120.930 120.930 119.282 1.648 RESID 132 (D): HA 4.397 4.397 4.408 -0.011 RESID 132 (D): C 180.369 180.369 178.829 1.540 RESID 132 (D): CA 57.690 57.690 57.129 0.561 RESID 132 (D): CB 40.740 40.740 40.656 0.084 RESID 132 (D): H 8.369 8.369 7.699 0.670 RESID 133 (I): N 120.360 120.360 119.876 0.484 RESID 133 (I): HA 3.509 3.509 3.492 0.017 RESID 133 (I): C 178.895 178.895 178.166 0.729 RESID 133 (I): CA 66.280 66.280 65.652 0.628 RESID 133 (I): CB 37.530 37.530 37.757 -0.227 RESID 133 (I): H 8.062 8.062 7.947 0.115 RESID 134 (S): N 120.050 120.050 117.746 2.304 RESID 134 (S): HA 4.074 4.074 4.167 -0.093 RESID 134 (S): C 176.934 176.934 176.506 0.428 RESID 134 (S): CA 61.240 61.240 62.099 -0.859 RESID 134 (S): CB 63.400 63.400 62.998 0.402 RESID 134 (S): H 8.823 8.823 8.430 0.393 RESID 135 (K): N 119.060 119.060 120.750 -1.690 RESID 135 (K): HA 3.930 3.930 3.856 0.074 RESID 135 (K): C 178.986 178.986 178.007 0.979 RESID 135 (K): CA 59.270 59.270 58.867 0.403 RESID 135 (K): CB 32.470 32.470 32.161 0.309 RESID 135 (K): H 8.258 8.258 8.194 0.064 RESID 136 (A): N 118.350 118.350 118.621 -0.271 RESID 136 (A): HA 4.202 4.202 4.212 -0.010 RESID 136 (A): C 178.653 178.653 176.463 2.190 RESID 136 (A): CA 54.480 54.480 52.685 1.795 RESID 136 (A): CB 18.841 18.841 19.098 -0.257 RESID 136 (A): H 7.538 7.538 7.624 -0.086 RESID 137 (T): N 101.770 101.770 107.104 -5.334 RESID 137 (T): HA 4.274 4.274 4.570 -0.296 RESID 137 (T): C 172.932 172.932 174.307 -1.375 RESID 137 (T): CA 61.990 61.990 62.074 -0.084 RESID 137 (T): CB 71.200 71.200 71.085 0.115 RESID 137 (T): H 7.777 7.777 7.136 0.641 RESID 138 (H): N 113.660 113.660 116.630 -2.970 RESID 138 (H): HA 3.959 3.959 4.109 -0.150 RESID 138 (H): C 173.700 173.700 173.826 -0.126 RESID 138 (H): CA 56.330 56.330 58.021 -1.691 RESID 138 (H): CB 25.410 25.410 26.486 -1.076 RESID 138 (H): H 7.567 7.567 8.141 -0.574 RESID 139 (L): N 120.070 120.070 120.680 -0.610 RESID 139 (L): HA 4.843 4.843 4.660 0.183 RESID 139 (L): C 174.376 174.376 175.609 -1.233 RESID 139 (L): CA 51.870 51.870 52.168 -0.298 RESID 139 (L): CB 44.750 44.750 42.471 2.279 RESID 139 (L): H 7.513 7.513 7.288 0.225 RESID 140 (P): HA 4.391 4.391 4.552 -0.161 RESID 140 (P): C 177.985 177.985 178.389 -0.404 RESID 140 (P): CA 62.390 62.390 62.338 0.052 RESID 140 (P): CB 32.070 32.070 32.789 -0.719 RESID 141 (K): N 123.930 123.930 120.650 3.280 RESID 141 (K): HA 3.819 3.819 3.898 -0.079 RESID 141 (K): C 178.083 178.083 178.487 -0.404 RESID 141 (K): CA 60.830 60.830 60.239 0.591 RESID 141 (K): CB 31.890 31.890 32.384 -0.494 RESID 141 (K): H 8.950 8.950 8.677 0.273 RESID 142 (D): N 114.510 114.510 115.065 -0.555 RESID 142 (D): HA 4.495 4.495 4.552 -0.057 RESID 142 (D): C 176.656 176.656 177.053 -0.397 RESID 142 (D): CA 55.590 55.590 55.865 -0.275 RESID 142 (D): CB 39.740 39.740 40.768 -1.028 RESID 142 (D): H 8.491 8.491 8.430 0.061 RESID 143 (N): N 116.400 116.400 116.271 0.129 RESID 143 (N): HA 5.066 5.066 4.817 0.249 RESID 143 (N): C 175.954 175.954 176.391 -0.437 RESID 143 (N): CA 53.220 53.220 53.429 -0.209 RESID 143 (N): CB 40.950 40.950 40.193 0.757 RESID 143 (N): H 8.191 8.191 7.869 0.323 RESID 144 (V): N 120.490 120.490 122.152 -1.662 RESID 144 (V): HA 3.323 3.323 3.573 -0.250 RESID 144 (V): C 176.423 176.423 175.839 0.584 RESID 144 (V): CA 66.990 66.990 64.868 2.122 RESID 144 (V): CB 31.440 31.440 31.365 0.075 RESID 144 (V): H 7.472 7.472 7.952 -0.480 RESID 145 (E): N 122.340 122.340 119.295 3.045 RESID 145 (E): HA 3.261 3.261 3.446 -0.185 RESID 145 (E): C 177.853 177.853 178.165 -0.312 RESID 145 (E): CA 60.830 60.830 59.289 1.541 RESID 145 (E): CB 28.810 28.810 28.480 0.330 RESID 145 (E): H 9.141 9.141 8.136 1.005 RESID 146 (H): N 116.970 116.970 117.933 -0.963 RESID 146 (H): HA 4.174 4.174 4.441 -0.267 RESID 146 (H): C 177.947 177.947 177.705 0.242 RESID 146 (H): CA 59.540 59.540 58.576 0.964 RESID 146 (H): CB 30.450 30.450 29.779 0.671 RESID 146 (H): H 8.162 8.162 7.595 0.567 RESID 147 (L): N 120.670 120.670 120.752 -0.082 RESID 147 (L): HA 3.960 3.960 4.148 -0.188 RESID 147 (L): C 178.427 178.427 178.647 -0.220 RESID 147 (L): CA 58.270 58.270 57.826 0.444 RESID 147 (L): CB 41.736 41.736 41.551 0.185 RESID 147 (L): H 7.336 7.336 7.485 -0.149 RESID 148 (V): N 118.060 118.060 116.246 1.814 RESID 148 (V): HA 3.223 3.223 3.716 -0.493 RESID 148 (V): C 177.801 177.801 178.221 -0.420 RESID 148 (V): CA 66.961 66.961 65.392 1.569 RESID 148 (V): CB 31.010 31.010 30.741 0.269 RESID 148 (V): H 8.172 8.172 7.628 0.544 RESID 149 (M): N 117.770 117.770 120.011 -2.241 RESID 149 (M): HA 4.123 4.123 4.011 0.112 RESID 149 (M): C 179.823 179.823 178.608 1.215 RESID 149 (M): CA 58.630 58.630 59.446 -0.816 RESID 149 (M): CB 31.496 31.496 32.080 -0.583 RESID 149 (M): H 8.585 8.585 8.435 0.150 RESID 150 (R): N 121.900 121.900 118.933 2.967 RESID 150 (R): HA 4.094 4.094 4.139 -0.045 RESID 150 (R): C 177.928 177.928 178.564 -0.636 RESID 150 (R): CA 58.150 58.150 58.485 -0.335 RESID 150 (R): CB 28.750 28.750 29.605 -0.855 RESID 150 (R): H 8.160 8.160 7.961 0.199 RESID 151 (A): N 121.710 121.710 121.710 0.000 RESID 151 (A): HA 3.798 3.798 3.989 -0.191 RESID 151 (A): C 179.518 179.518 179.044 0.474 RESID 151 (A): CA 55.740 55.740 55.229 0.511 RESID 151 (A): CB 17.890 17.890 18.263 -0.373 RESID 151 (A): H 8.165 8.165 7.593 0.572 RESID 152 (I): N 118.590 118.590 118.236 0.354 RESID 152 (I): HA 4.382 4.382 3.824 0.558 RESID 152 (I): C 181.439 181.439 179.008 2.431 RESID 152 (I): CA 64.560 64.560 64.269 0.291 RESID 152 (I): CB 38.700 38.700 37.821 0.879 RESID 152 (I): H 8.331 8.331 7.605 0.726 RESID 153 (S): N 120.250 120.250 116.922 3.328 RESID 153 (S): HA 4.279 4.279 4.181 0.098 RESID 153 (S): C 176.745 176.745 176.504 0.241 RESID 153 (S): CA 62.040 62.040 61.465 0.575 RESID 153 (S): CB 62.930 62.930 62.983 -0.053 RESID 153 (S): H 8.756 8.756 7.944 0.812 RESID 154 (L): N 119.480 119.480 117.927 1.553 RESID 154 (L): HA 4.345 4.345 4.240 0.105 RESID 154 (L): C 177.351 177.351 177.406 -0.055 RESID 154 (L): CA 55.455 55.455 55.708 -0.253 RESID 154 (L): CB 44.000 44.000 41.856 2.143 RESID 154 (L): H 8.129 8.129 8.170 -0.041 RESID 155 (G): N 106.990 106.990 106.814 0.176 RESID 155 (G): C 174.867 174.867 175.382 -0.515 RESID 155 (G): CA 45.800 45.800 46.313 -0.513 RESID 155 (G): H 8.023 8.023 7.902 0.121 RESID 156 (L): N 116.510 116.510 118.523 -2.013 RESID 156 (L): HA 4.260 4.260 4.288 -0.028 RESID 156 (L): C 175.387 175.387 176.106 -0.719 RESID 156 (L): CA 55.930 55.930 55.940 -0.010 RESID 156 (L): CB 43.220 43.220 42.407 0.813 RESID 156 (L): H 8.101 8.101 7.537 0.564 RESID 157 (L): N 112.790 112.790 111.458 1.332 RESID 157 (L): HA 5.000 5.000 5.032 -0.032 RESID 157 (L): C 175.382 175.382 174.815 0.567 RESID 157 (L): CA 53.640 53.640 53.667 -0.027 RESID 157 (L): CB 46.560 46.560 45.244 1.316 RESID 157 (L): H 7.194 7.194 7.392 -0.198 RESID 158 (K): N 121.010 121.010 120.593 0.417 RESID 158 (K): HA 4.795 4.795 4.843 -0.048 RESID 158 (K): C 175.461 175.461 175.482 -0.021 RESID 158 (K): CA 56.060 56.060 55.510 0.550 RESID 158 (K): CB 36.190 36.190 34.276 1.915 RESID 158 (K): H 9.056 9.056 8.888 0.168 RESID 159 (G): N 109.800 109.800 111.240 -1.440 RESID 159 (G): C 170.992 170.992 173.001 -2.009 RESID 159 (G): CA 46.140 46.140 45.195 0.945 RESID 159 (G): H 8.287 8.287 8.132 0.155 RESID 160 (S): N 112.940 112.940 114.947 -2.007 RESID 160 (S): HA 4.780 4.780 4.747 0.033 RESID 160 (S): C 172.525 172.525 173.366 -0.841 RESID 160 (S): CA 56.840 56.840 57.503 -0.663 RESID 160 (S): CB 65.660 65.660 65.918 -0.258 RESID 160 (S): H 8.847 8.847 8.839 0.008 RESID 161 (I): N 123.020 123.020 124.388 -1.368 RESID 161 (I): HA 4.406 4.406 4.057 0.349 RESID 161 (I): C 174.457 174.457 175.603 -1.146 RESID 161 (I): CA 61.419 61.419 61.584 -0.165 RESID 161 (I): CB 40.228 40.228 38.632 1.596 RESID 161 (I): H 8.867 8.867 8.710 0.157 RESID 162 (D): N 128.130 128.130 124.718 3.412 RESID 162 (D): HA 4.916 4.916 4.863 0.053 RESID 162 (D): C 176.575 176.575 176.252 0.323 RESID 162 (D): CA 51.740 51.740 53.012 -1.272 RESID 162 (D): CB 41.140 41.140 40.578 0.562 RESID 162 (D): H 8.955 8.955 8.724 0.231 RESID 163 (Q): N 123.480 123.480 121.366 2.114 RESID 163 (Q): HA 3.853 3.853 3.776 0.077 RESID 163 (Q): C 177.627 177.627 177.427 0.200 RESID 163 (Q): CA 59.210 59.210 58.588 0.622 RESID 163 (Q): CB 28.920 28.920 28.013 0.907 RESID 163 (Q): H 8.982 8.982 8.591 0.391 RESID 164 (V): N 119.220 119.220 118.964 0.256 RESID 164 (V): HA 3.683 3.683 3.775 -0.092 RESID 164 (V): C 177.519 177.519 176.433 1.086 RESID 164 (V): CA 65.770 65.770 63.907 1.863 RESID 164 (V): CB 31.930 31.930 31.630 0.300 RESID 164 (V): H 7.974 7.974 8.127 -0.153 RESID 165 (N): N 114.430 114.430 117.187 -2.757 RESID 165 (N): HA 4.601 4.601 4.688 -0.087 RESID 165 (N): C 172.795 172.795 174.061 -1.266 RESID 165 (N): CA 52.900 52.900 53.176 -0.276 RESID 165 (N): CB 38.830 38.830 39.179 -0.349 RESID 165 (N): H 7.502 7.502 7.721 -0.219 RESID 166 (E): N 116.970 116.970 114.138 2.832 RESID 166 (E): HA 2.014 2.014 2.566 -0.552 RESID 166 (E): C 174.562 174.562 173.542 1.020 RESID 166 (E): CA 56.228 56.228 56.760 -0.532 RESID 166 (E): CB 26.816 26.816 26.923 -0.107 RESID 166 (E): H 7.268 7.268 7.703 -0.435 RESID 167 (L): N 117.360 117.360 116.579 0.781 RESID 167 (L): HA 4.998 4.998 5.068 -0.070 RESID 167 (L): C 175.659 175.659 175.115 0.544 RESID 167 (L): CA 53.670 53.670 53.601 0.069 RESID 167 (L): CB 47.310 47.310 47.158 0.152 RESID 167 (L): H 7.699 7.699 7.459 0.240 RESID 168 (V): N 125.350 125.350 117.510 7.840 RESID 168 (V): HA 4.839 4.839 4.776 0.063 RESID 168 (V): C 174.792 174.792 174.652 0.140 RESID 168 (V): CA 61.130 61.130 60.959 0.171 RESID 168 (V): CB 34.349 34.349 36.277 -1.928 RESID 168 (V): H 9.445 9.445 9.017 0.428 RESID 169 (T): N 123.020 123.020 121.513 1.507 RESID 169 (T): HA 4.869 4.869 5.086 -0.217 RESID 169 (T): C 173.876 173.876 173.395 0.481 RESID 169 (T): CA 61.580 61.580 61.516 0.064 RESID 169 (T): CB 69.750 69.750 70.299 -0.549 RESID 169 (T): H 8.824 8.824 9.018 -0.194 RESID 170 (I): N 126.700 126.700 126.787 -0.087 RESID 170 (I): HA 4.542 4.542 4.268 0.274 RESID 170 (I): C 175.672 175.672 175.490 0.182 RESID 170 (I): CA 60.330 60.330 60.547 -0.217 RESID 170 (I): CB 39.610 39.610 39.572 0.038 RESID 170 (I): H 8.911 8.911 8.589 0.322 RESID 171 (S): N 122.780 122.780 118.965 3.815 RESID 171 (S): HA 4.670 4.670 4.783 -0.113 RESID 171 (S): C 174.700 174.700 173.668 1.032 RESID 171 (S): CA 58.280 58.280 58.801 -0.521 RESID 171 (S): CB 64.560 64.560 65.764 -1.204 RESID 171 (S): H 9.242 9.242 9.132 0.110 RESID 172 (W): N 123.970 123.970 120.914 3.056 RESID 172 (W): HA 4.635 4.635 4.855 -0.220 RESID 172 (W): C 172.618 172.618 173.490 -0.872 RESID 172 (W): CA 58.910 58.910 57.986 0.924 RESID 172 (W): CB 31.650 31.650 33.021 -1.371 RESID 172 (W): H 7.929 7.929 7.782 0.147 RESID 173 (V): N 123.660 123.660 122.389 1.271 RESID 173 (V): HA 4.130 4.130 3.986 0.144 RESID 173 (V): C 170.746 170.746 172.524 -1.778 RESID 173 (V): CA 59.100 59.100 59.548 -0.449 RESID 173 (V): CB 35.220 35.220 34.695 0.525 RESID 173 (V): H 6.764 6.764 7.193 -0.429 RESID 174 (Q): N 126.430 126.430 126.902 -0.472 RESID 174 (Q): HA 3.606 3.606 3.978 -0.372 RESID 174 (Q): C 172.955 172.955 173.940 -0.985 RESID 174 (Q): CA 54.050 54.050 54.873 -0.823 RESID 174 (Q): CB 29.760 29.760 28.974 0.786 RESID 174 (Q): H 7.071 7.071 7.942 -0.871 RESID 175 (P): HA 3.861 3.861 2.777 1.084 RESID 175 (P): C 175.955 175.955 175.553 0.402 RESID 175 (P): CA 62.750 62.750 62.943 -0.193 RESID 175 (P): CB 32.400 32.400 31.969 0.431 N HA C CA CB H RESID 4 (D): ----- ----- -0.684 2.646 -1.799 ----- RESID 5 (F): 0.775 -0.108 0.508 0.084 -0.121 -1.126 RESID 6 (N): -2.817 0.024 -0.246 -0.533 1.207 -1.223 RESID 7 (S): -4.835 0.177 1.082 0.024 -0.404 0.326 RESID 8 (F): -0.188 -0.103 0.588 0.185 -0.290 -0.095 RESID 9 (Y): 1.535 -0.016 -0.282 -0.247 -0.021 -0.783 RESID 10 (Y): -3.724 0.045 2.609 0.856 -0.922 -0.678 RESID 11 (T): -1.078 0.223 ----- -0.354 0.851 0.243 RESID 12 (S): 2.367 -0.735 -0.693 0.721 -0.207 0.164 RESID 13 (L): -0.068 -0.099 2.144 0.942 -0.269 -0.036 RESID 14 (L): 0.158 0.378 1.423 0.517 -0.122 -0.584 RESID 15 (Y): 3.056 0.078 -0.663 -0.181 -0.176 -0.157 RESID 16 (L): 1.198 0.017 1.148 -0.079 0.343 0.868 RESID 17 (S): 2.548 0.184 -0.648 0.347 -0.357 0.151 RESID 18 (T): -0.443 0.275 -0.948 -1.719 0.474 -0.318 RESID 19 (L): 0.950 -0.010 0.305 0.438 0.295 -0.180 RESID 20 (E): 2.391 0.205 0.223 -0.131 -0.187 0.164 RESID 21 (P): ----- 0.153 -0.385 0.188 0.010 ----- RESID 22 (S): -4.113 0.008 0.956 0.776 1.156 -0.072 RESID 23 (T): 2.839 0.035 -1.363 0.642 -0.193 0.252 RESID 24 (S): -0.807 0.129 -0.772 -1.465 0.313 -0.178 RESID 25 (I): 0.931 0.258 0.094 -0.347 0.601 0.173 RESID 26 (T): 1.794 -0.205 0.023 1.487 0.646 0.495 RESID 27 (L): 1.848 -0.092 0.692 0.966 -0.213 0.245 RESID 28 (A): -1.504 0.174 -1.768 0.452 -0.033 0.251 RESID 29 (E): 0.387 -0.043 0.562 0.110 0.609 -0.439 RESID 30 (R): 0.759 -0.081 -1.379 0.896 0.894 0.395 RESID 31 (Q): -1.460 -0.123 -0.815 -0.370 0.027 0.320 RESID 32 (Q): -0.746 -0.234 -0.779 -0.112 -0.211 -0.145 RESID 33 (L): -2.173 0.323 1.029 0.555 0.350 -0.656 RESID 34 (A): -1.022 -0.304 0.584 0.501 0.793 -0.315 RESID 35 (Y): 1.334 -0.073 -0.851 0.139 0.480 0.189 RESID 36 (D): 0.879 0.041 1.753 0.280 -0.355 0.724 RESID 37 (L): 2.661 0.128 -0.347 0.002 0.835 0.458 RESID 38 (S): 1.134 -0.518 -2.479 -2.826 0.712 0.047 RESID 39 (I): -0.837 -0.088 -1.738 -1.223 -1.351 0.131 RESID 40 (S): -0.296 0.475 -2.161 0.577 -0.320 -0.368 RESID 41 (A): -1.386 -0.208 -1.024 -0.448 0.253 -0.326 RESID 42 (L): -1.888 -0.638 2.662 1.386 0.392 -0.576 RESID 43 (L): -0.043 -0.334 1.118 1.719 -0.645 0.766 RESID 44 (G): 0.075 ----- 3.170 1.957 ----- 0.335 RESID 45 (D): 3.228 0.115 0.224 -1.447 -1.489 0.484 RESID 46 (K): 1.748 0.515 1.116 -0.274 0.580 0.793 RESID 47 (I): 1.459 0.278 -0.812 0.925 1.857 -0.921 RESID 48 (Y): -4.648 -0.398 -1.967 -1.736 -1.556 -0.033 RESID 49 (N): -3.595 0.249 -0.990 -2.167 1.419 -1.292 RESID 50 (F): 10.930 1.068 -1.001 -4.577 1.661 0.766 RESID 51 (G): 3.907 ----- 0.322 1.385 ----- 0.343 RESID 52 (E): -2.471 -0.088 -0.899 0.004 0.004 -0.444 RESID 53 (L): -2.903 0.066 -0.644 -0.188 0.978 -0.425 RESID 54 (L): -3.726 -0.208 1.512 0.717 -0.141 -0.126 RESID 55 (H): 0.454 -0.202 -0.371 0.197 -1.574 -0.019 RESID 56 (H): 2.817 -0.151 1.265 2.093 0.129 0.237 RESID 57 (P): ----- 0.128 1.270 0.455 0.671 ----- RESID 58 (I): 4.245 0.522 0.677 -1.361 0.631 4.469 RESID 59 (M): 4.018 0.113 0.889 0.702 0.388 -0.041 RESID 60 (E): -0.386 0.059 -0.173 -1.270 0.879 -0.275 RESID 61 (T): -5.245 0.030 0.237 -0.269 0.572 -0.161 RESID 62 (I): -1.315 0.039 -0.399 -0.902 0.682 -0.137 RESID 63 (V): 2.672 -0.144 -2.705 -1.684 0.254 -0.422 RESID 64 (N): -0.421 0.207 -0.827 -1.916 -0.072 0.416 RESID 65 (D): 2.751 0.147 2.218 -0.382 1.226 0.051 RESID 66 (S): ----- 0.355 1.281 1.505 1.317 -1.012 RESID 67 (N): 0.713 0.295 1.672 -0.557 -0.380 1.028 RESID 68 (Y): 0.658 -0.008 0.880 1.575 2.004 0.321 RESID 69 (D): 0.184 0.103 0.921 0.122 -0.307 -0.040 RESID 70 (W): -1.596 -0.332 -1.708 -0.386 -1.233 0.273 RESID 71 (L): 3.131 -0.632 -0.043 0.163 1.168 -0.611 RESID 72 (F): -2.547 -0.224 1.539 0.550 -0.257 -1.651 RESID 73 (Q): -0.029 0.199 1.012 0.134 -0.555 -0.140 RESID 74 (L): 0.092 -0.003 -0.172 0.648 0.422 0.161 RESID 75 (L): -0.558 -0.162 1.886 0.021 1.150 0.042 RESID 76 (N): -1.210 0.293 -0.414 0.653 0.835 -0.013 RESID 77 (A): -0.088 0.154 0.087 0.794 -1.024 0.324 RESID 78 (L): -2.134 -0.071 -1.978 0.860 0.681 -0.122 RESID 79 (T): -2.301 -0.045 0.577 0.700 0.492 -0.374 RESID 80 (V): -1.165 0.079 0.810 0.024 0.399 0.466 RESID 81 (G): 2.622 ----- -0.384 1.250 ----- 0.104 RESID 82 (D): -0.880 -0.011 -0.179 -0.036 0.067 0.249 RESID 83 (F): -0.517 -0.292 0.487 0.439 -0.046 -0.151 RESID 84 (D): -0.177 0.041 0.309 -0.132 -0.331 0.208 RESID 85 (K): 2.304 -0.003 -0.493 -0.671 0.004 -0.448 RESID 86 (F): -2.461 -0.162 -1.025 0.841 1.509 -0.438 RESID 87 (D): -1.376 0.212 0.035 0.230 1.276 -0.177 RESID 88 (S): -2.658 -0.086 0.983 -0.279 -0.086 -0.279 RESID 89 (L): -0.037 0.006 2.095 0.070 1.436 0.847 RESID 90 (I): -0.948 0.114 -1.442 -1.774 -0.381 -0.024 RESID 91 (K): 0.228 -0.052 0.798 0.351 0.494 -0.650 RESID 92 (V): -2.177 -0.115 0.133 -0.259 0.098 -0.280 RESID 93 (Q): -2.207 -0.000 -0.124 -0.236 0.178 -0.477 RESID 94 (I): -2.160 -0.129 -2.434 1.631 0.338 0.671 RESID 95 (S): -4.202 0.024 -0.970 -1.242 0.260 -1.002 RESID 96 (K): 0.534 0.133 -0.215 -0.410 0.795 -0.303 RESID 97 (I): -0.474 0.022 -0.407 -0.487 -2.410 0.195 RESID 98 (P): ----- 0.020 0.635 0.455 0.164 ----- RESID 99 (I): -3.344 0.428 -0.549 -0.596 0.211 0.469 RESID 100 (L): -0.071 0.196 -0.560 -0.138 0.876 -0.450 RESID 101 (A): 0.952 -0.072 1.411 0.549 -0.241 -0.362 RESID 102 (Q): -2.146 0.076 -1.063 -0.793 -0.453 0.346 RESID 103 (H): 0.761 0.164 0.348 1.331 1.806 -0.355 RESID 104 (E): 0.973 -0.244 -0.095 0.654 -0.186 -0.319 RESID 105 (S): -1.574 -0.102 0.770 1.344 -0.852 0.256 RESID 106 (F): 1.306 0.071 0.221 0.076 0.292 -0.130 RESID 107 (L): -0.006 -0.093 -1.234 -0.284 0.892 -0.378 RESID 108 (R): -0.106 -0.043 -0.006 0.655 -0.184 0.092 RESID 109 (Q): -0.399 -0.076 ----- 0.204 0.775 -0.022 RESID 110 (K): -0.003 -0.113 -0.541 2.780 -1.826 -0.119 RESID 111 (I): -3.048 0.334 1.066 0.774 -0.441 0.089 RESID 112 (C): 5.489 -0.237 -0.546 1.738 -0.584 -0.127 RESID 113 (L): -1.270 0.125 -0.224 -0.113 0.877 -0.241 RESID 114 (M): -0.712 -0.267 0.495 0.562 0.315 0.322 RESID 115 (T): -1.242 0.024 0.775 -0.734 0.075 0.025 RESID 116 (L): 1.500 -0.180 -0.870 0.578 0.038 0.207 RESID 117 (I): -4.219 0.179 -0.173 -1.320 -0.911 -0.021 RESID 118 (E): 0.251 0.012 -0.898 0.047 -0.419 -0.463 RESID 119 (T): -2.383 -0.107 -1.579 0.331 0.404 -0.128 RESID 120 (V): -3.167 -0.074 0.399 -0.723 0.351 -0.570 RESID 121 (F): -3.183 0.041 1.108 -0.114 1.037 0.245 RESID 122 (V): 0.853 0.087 1.015 0.116 0.226 0.231 RESID 123 (K): -1.323 0.093 0.319 0.645 0.021 -0.073 RESID 124 (N): 0.698 -0.034 -0.309 0.103 -0.392 -0.081 RESID 125 (I): -0.996 0.080 0.424 -0.394 1.771 0.097 RESID 126 (R): 0.014 0.138 0.157 -0.191 -0.730 0.120 RESID 127 (M): 0.441 0.182 -0.172 0.608 -0.068 -0.234 RESID 128 (L): -0.889 -0.085 0.122 0.428 -1.086 -0.081 RESID 129 (S): 4.979 0.353 0.753 -0.588 1.045 1.190 RESID 130 (F): -2.975 0.300 1.500 -1.224 -1.689 -0.437 RESID 131 (E): 0.771 0.195 -0.100 -0.589 0.358 0.268 RESID 132 (D): 1.648 -0.011 1.540 0.561 0.084 0.670 RESID 133 (I): 0.484 0.017 0.729 0.628 -0.227 0.115 RESID 134 (S): 2.304 -0.093 0.428 -0.859 0.402 0.393 RESID 135 (K): -1.690 0.074 0.979 0.403 0.309 0.064 RESID 136 (A): -0.271 -0.010 2.190 1.795 -0.257 -0.086 RESID 137 (T): -5.334 -0.296 -1.375 -0.084 0.115 0.641 RESID 138 (H): -2.970 -0.150 -0.126 -1.691 -1.076 -0.574 RESID 139 (L): -0.610 0.183 -1.233 -0.298 2.279 0.225 RESID 140 (P): ----- -0.161 -0.404 0.052 -0.719 ----- RESID 141 (K): 3.280 -0.079 -0.404 0.591 -0.494 0.273 RESID 142 (D): -0.555 -0.057 -0.397 -0.275 -1.028 0.061 RESID 143 (N): 0.129 0.249 -0.437 -0.209 0.757 0.323 RESID 144 (V): -1.662 -0.250 0.584 2.122 0.075 -0.480 RESID 145 (E): 3.045 -0.185 -0.312 1.541 0.330 1.005 RESID 146 (H): -0.963 -0.267 0.242 0.964 0.671 0.567 RESID 147 (L): -0.082 -0.188 -0.220 0.444 0.185 -0.149 RESID 148 (V): 1.814 -0.493 -0.420 1.569 0.269 0.544 RESID 149 (M): -2.241 0.112 1.215 -0.816 -0.583 0.150 RESID 150 (R): 2.967 -0.045 -0.636 -0.335 -0.855 0.199 RESID 151 (A): 0.000 -0.191 0.474 0.511 -0.373 0.572 RESID 152 (I): 0.354 0.558 2.431 0.291 0.879 0.726 RESID 153 (S): 3.328 0.098 0.241 0.575 -0.053 0.812 RESID 154 (L): 1.553 0.105 -0.055 -0.253 2.143 -0.041 RESID 155 (G): 0.176 ----- -0.515 -0.513 ----- 0.121 RESID 156 (L): -2.013 -0.028 -0.719 -0.010 0.813 0.564 RESID 157 (L): 1.332 -0.032 0.567 -0.027 1.316 -0.198 RESID 158 (K): 0.417 -0.048 -0.021 0.550 1.915 0.168 RESID 159 (G): -1.440 ----- -2.009 0.945 ----- 0.155 RESID 160 (S): -2.007 0.033 -0.841 -0.663 -0.258 0.008 RESID 161 (I): -1.368 0.349 -1.146 -0.165 1.596 0.157 RESID 162 (D): 3.412 0.053 0.323 -1.272 0.562 0.231 RESID 163 (Q): 2.114 0.077 0.200 0.622 0.907 0.391 RESID 164 (V): 0.256 -0.092 1.086 1.863 0.300 -0.153 RESID 165 (N): -2.757 -0.087 -1.266 -0.276 -0.349 -0.219 RESID 166 (E): 2.832 -0.552 1.020 -0.532 -0.107 -0.435 RESID 167 (L): 0.781 -0.070 0.544 0.069 0.152 0.240 RESID 168 (V): 7.840 0.063 0.140 0.171 -1.928 0.428 RESID 169 (T): 1.507 -0.217 0.481 0.064 -0.549 -0.194 RESID 170 (I): -0.087 0.274 0.182 -0.217 0.038 0.322 RESID 171 (S): 3.815 -0.113 1.032 -0.521 -1.204 0.110 RESID 172 (W): 3.056 -0.220 -0.872 0.924 -1.371 0.147 RESID 173 (V): 1.271 0.144 -1.778 -0.449 0.525 -0.429 RESID 174 (Q): -0.472 -0.372 -0.985 -0.823 0.786 -0.871 RESID 175 (P): ----- 1.084 0.402 -0.193 0.431 ----- DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 165 Average Difference: -0.008 +/- 2.375 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 177 Average Difference: -0.015 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 170 Average Difference: -0.050 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 173 Average Difference: -0.087 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 168 Average Difference: -0.166 +/- 0.847 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 166 Average Difference: -0.026 +/- 0.575 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.025 0.115 RESID 2 (K): CA 56.090 56.090 55.379 0.711 RESID 2 (K): CB 32.930 32.930 31.194 1.736 RESID 4 (D): C 176.140 176.140 176.114 0.026 RESID 4 (D): CA 55.530 55.530 53.553 1.977 RESID 4 (D): CB 41.980 41.980 42.247 -0.267 RESID 5 (F): N 122.270 122.270 123.950 -1.680 RESID 5 (F): HA 4.179 4.179 4.301 -0.122 RESID 5 (F): C 177.706 177.706 177.033 0.673 RESID 5 (F): CA 61.880 61.880 60.830 1.050 RESID 5 (F): CB 38.900 38.900 39.355 -0.455 RESID 5 (F): H 7.853 7.853 8.436 -0.583 RESID 6 (N): N 114.920 114.920 117.469 -2.549 RESID 6 (N): HA 4.401 4.401 4.680 -0.279 RESID 6 (N): C 176.990 176.990 177.067 -0.077 RESID 6 (N): CA 56.470 56.470 55.680 0.790 RESID 6 (N): CB 39.223 39.223 38.611 0.612 RESID 6 (N): H 8.051 8.051 8.515 -0.464 RESID 7 (S): N 112.970 112.970 116.101 -3.131 RESID 7 (S): HA 4.435 4.435 4.319 0.116 RESID 7 (S): C 177.780 177.780 176.381 1.399 RESID 7 (S): CA 61.440 61.440 61.660 -0.220 RESID 7 (S): CB 62.770 62.770 63.366 -0.596 RESID 7 (S): H 8.041 8.041 8.522 -0.481 RESID 8 (F): N 123.560 123.560 124.289 -0.729 RESID 8 (F): HA 4.067 4.067 4.340 -0.273 RESID 8 (F): C 177.959 177.959 177.151 0.808 RESID 8 (F): CA 62.110 62.110 60.282 1.828 RESID 8 (F): CB 38.966 38.966 39.130 -0.164 RESID 8 (F): H 8.364 8.364 8.213 0.151 RESID 9 (Y): N 122.550 122.550 122.049 0.501 RESID 9 (Y): HA 4.000 4.000 4.022 -0.022 RESID 9 (Y): C 176.360 176.360 177.021 -0.661 RESID 9 (Y): CA 62.010 62.010 61.491 0.519 RESID 9 (Y): CB 38.200 38.200 38.008 0.192 RESID 9 (Y): H 8.230 8.230 8.373 -0.143 RESID 10 (Y): N 115.490 115.490 117.999 -2.509 RESID 10 (Y): HA 4.106 4.106 3.997 0.109 RESID 10 (Y): C 180.280 180.280 177.119 3.161 RESID 10 (Y): CA 62.520 62.520 61.748 0.772 RESID 10 (Y): CB 37.930 37.930 38.542 -0.612 RESID 10 (Y): H 7.958 7.958 8.267 -0.309 RESID 11 (T): N 115.140 115.140 116.475 -1.335 RESID 11 (T): HA 3.934 3.934 3.560 0.374 RESID 11 (T): CA 66.560 66.560 66.959 -0.399 RESID 11 (T): CB 68.750 68.750 67.648 1.102 RESID 11 (T): H 8.806 8.806 7.653 1.153 RESID 12 (S): N 120.384 120.384 117.297 3.087 RESID 12 (S): HA 3.346 3.346 3.987 -0.641 RESID 12 (S): C 175.891 175.891 176.152 -0.261 RESID 12 (S): CA 62.740 62.740 61.403 1.337 RESID 12 (S): CB 62.580 62.580 62.941 -0.361 RESID 12 (S): H 8.151 8.151 7.896 0.256 RESID 13 (L): N 121.640 121.640 121.073 0.567 RESID 13 (L): HA 3.801 3.801 3.944 -0.143 RESID 13 (L): C 180.374 180.374 178.654 1.720 RESID 13 (L): CA 58.350 58.350 57.145 1.205 RESID 13 (L): CB 41.410 41.410 41.908 -0.498 RESID 13 (L): H 7.893 7.893 7.306 0.587 RESID 14 (L): N 120.470 120.470 120.711 -0.241 RESID 14 (L): HA 4.161 4.161 3.763 0.398 RESID 14 (L): C 179.880 179.880 178.261 1.619 RESID 14 (L): CA 58.000 58.000 57.375 0.625 RESID 14 (L): CB 41.550 41.550 41.606 -0.056 RESID 14 (L): H 7.528 7.528 8.171 -0.643 RESID 15 (Y): N 122.257 122.257 119.217 3.040 RESID 15 (Y): HA 4.265 4.265 4.132 0.133 RESID 15 (Y): C 177.033 177.033 177.635 -0.602 RESID 15 (Y): CA 60.730 60.730 60.920 -0.190 RESID 15 (Y): CB 38.100 38.100 38.334 -0.234 RESID 15 (Y): H 8.135 8.135 8.226 -0.091 RESID 16 (L): N 118.440 118.440 118.459 -0.019 RESID 16 (L): HA 3.805 3.805 3.804 0.001 RESID 16 (L): C 179.055 179.055 179.078 -0.023 RESID 16 (L): CA 57.213 57.213 57.568 -0.355 RESID 16 (L): CB 42.065 42.065 41.678 0.387 RESID 16 (L): H 8.452 8.452 7.868 0.584 RESID 17 (S): N 114.450 114.450 114.887 -0.437 RESID 17 (S): HA 4.430 4.430 4.205 0.225 RESID 17 (S): C 175.197 175.197 176.286 -1.089 RESID 17 (S): CA 61.040 61.040 61.241 -0.201 RESID 17 (S): CB 63.460 63.460 62.958 0.502 RESID 17 (S): H 7.848 7.848 7.696 0.152 RESID 18 (T): N 110.850 110.850 111.985 -1.135 RESID 18 (T): HA 4.452 4.452 4.234 0.218 RESID 18 (T): C 174.439 174.439 174.339 0.100 RESID 18 (T): CA 61.421 61.421 62.967 -1.546 RESID 18 (T): CB 69.940 69.940 69.258 0.682 RESID 18 (T): H 7.505 7.505 7.874 -0.369 RESID 19 (L): N 123.180 123.180 122.236 0.944 RESID 19 (L): HA 4.160 4.160 4.517 -0.357 RESID 19 (L): C 176.926 176.926 174.274 2.652 RESID 19 (L): CA 55.290 55.290 53.593 1.697 RESID 19 (L): CB 42.448 42.448 45.482 -3.034 RESID 19 (L): H 7.095 7.095 7.520 -0.425 RESID 20 (E): N 125.330 125.330 118.785 6.545 RESID 20 (E): HA 4.608 4.608 4.848 -0.240 RESID 20 (E): C 175.915 175.915 174.847 1.068 RESID 20 (E): CA 54.773 54.773 53.432 1.341 RESID 20 (E): CB 29.590 29.590 31.765 -2.175 RESID 20 (E): H 8.535 8.535 8.534 0.001 RESID 21 (P): HA 4.333 4.333 4.358 -0.025 RESID 21 (P): C 177.196 177.196 178.364 -1.168 RESID 21 (P): CA 64.780 64.780 64.706 0.074 RESID 21 (P): CB 31.850 31.850 31.852 -0.002 RESID 22 (S): N 111.220 111.220 115.874 -4.654 RESID 22 (S): HA 4.398 4.398 4.248 0.150 RESID 22 (S): C 175.056 175.056 175.582 -0.526 RESID 22 (S): CA 58.530 58.530 60.582 -2.052 RESID 22 (S): CB 63.500 63.500 63.166 0.334 RESID 22 (S): H 7.967 7.967 8.624 -0.657 RESID 23 (T): N 117.440 117.440 110.930 6.510 RESID 23 (T): HA 4.279 4.279 4.583 -0.304 RESID 23 (T): C 174.573 174.573 175.785 -1.212 RESID 23 (T): CA 62.920 62.920 61.861 1.059 RESID 23 (T): CB 69.260 69.260 70.787 -1.527 RESID 23 (T): H 7.936 7.936 7.795 0.141 RESID 24 (S): N 119.820 119.820 118.814 1.006 RESID 24 (S): HA 4.485 4.485 3.913 0.572 RESID 24 (S): C 174.082 174.082 173.671 0.411 RESID 24 (S): CA 58.600 58.600 60.844 -2.244 RESID 24 (S): CB 63.430 63.430 62.337 1.093 RESID 24 (S): H 8.438 8.438 8.436 0.002 RESID 25 (I): N 123.140 123.140 120.720 2.420 RESID 25 (I): HA 4.479 4.479 4.431 0.048 RESID 25 (I): C 176.472 176.472 175.426 1.046 RESID 25 (I): CA 61.010 61.010 58.820 2.190 RESID 25 (I): CB 39.460 39.460 41.105 -1.645 RESID 25 (I): H 7.870 7.870 7.801 0.069 RESID 26 (T): N 118.120 118.120 115.148 2.972 RESID 26 (T): HA 4.394 4.394 4.599 -0.205 RESID 26 (T): C 175.540 175.540 175.251 0.289 RESID 26 (T): CA 61.890 61.890 61.375 0.515 RESID 26 (T): CB 71.320 71.320 69.901 1.419 RESID 26 (T): H 8.649 8.649 8.237 0.412 RESID 27 (L): N 123.130 123.130 121.291 1.839 RESID 27 (L): HA 4.089 4.089 4.052 0.037 RESID 27 (L): C 178.653 178.653 178.229 0.424 RESID 27 (L): CA 58.760 58.760 58.167 0.593 RESID 27 (L): CB 41.180 41.180 41.686 -0.506 RESID 27 (L): H 8.766 8.766 8.414 0.352 RESID 28 (A): N 119.510 119.510 121.136 -1.626 RESID 28 (A): HA 4.263 4.263 4.076 0.187 RESID 28 (A): C 178.218 178.218 179.779 -1.561 RESID 28 (A): CA 55.320 55.320 55.013 0.307 RESID 28 (A): CB 18.120 18.120 18.138 -0.018 RESID 28 (A): H 8.546 8.546 8.324 0.222 RESID 29 (E): N 118.210 118.210 117.617 0.593 RESID 29 (E): HA 4.081 4.081 4.165 -0.084 RESID 29 (E): C 179.929 179.929 179.306 0.623 RESID 29 (E): CA 59.300 59.300 58.968 0.332 RESID 29 (E): CB 30.076 30.076 29.476 0.600 RESID 29 (E): H 7.719 7.719 8.096 -0.377 RESID 30 (R): N 121.350 121.350 120.708 0.642 RESID 30 (R): HA 3.959 3.959 4.040 -0.081 RESID 30 (R): C 177.538 177.538 178.849 -1.311 RESID 30 (R): CA 60.645 60.645 59.790 0.855 RESID 30 (R): CB 31.000 31.000 30.103 0.897 RESID 30 (R): H 8.410 8.410 7.935 0.475 RESID 31 (Q): N 117.670 117.670 119.011 -1.341 RESID 31 (Q): HA 3.952 3.952 3.972 -0.020 RESID 31 (Q): C 178.220 178.220 178.798 -0.578 RESID 31 (Q): CA 58.955 58.955 59.313 -0.358 RESID 31 (Q): CB 28.630 28.630 28.571 0.059 RESID 31 (Q): H 8.742 8.742 8.311 0.431 RESID 32 (Q): N 117.910 117.910 118.685 -0.775 RESID 32 (Q): HA 3.987 3.987 4.159 -0.172 RESID 32 (Q): C 177.712 177.712 178.751 -1.039 RESID 32 (Q): CA 58.330 58.330 58.667 -0.337 RESID 32 (Q): CB 28.320 28.320 28.522 -0.202 RESID 32 (Q): H 7.732 7.732 7.825 -0.093 RESID 33 (L): N 119.680 119.680 121.100 -1.420 RESID 33 (L): HA 4.404 4.404 4.126 0.278 RESID 33 (L): C 178.876 178.876 177.985 0.891 RESID 33 (L): CA 58.050 58.050 57.204 0.846 RESID 33 (L): CB 41.800 41.800 41.503 0.297 RESID 33 (L): H 7.846 7.846 8.502 -0.656 RESID 34 (A): N 121.660 121.660 122.929 -1.269 RESID 34 (A): HA 3.741 3.741 3.991 -0.250 RESID 34 (A): C 180.025 180.025 179.339 0.686 RESID 34 (A): CA 55.670 55.670 55.136 0.534 RESID 34 (A): CB 18.940 18.940 18.007 0.933 RESID 34 (A): H 8.308 8.308 8.619 -0.311 RESID 35 (Y): N 120.860 120.860 119.755 1.105 RESID 35 (Y): HA 3.758 3.758 3.748 0.010 RESID 35 (Y): C 176.384 176.384 177.106 -0.722 RESID 35 (Y): CA 62.020 62.020 61.206 0.814 RESID 35 (Y): CB 38.460 38.460 38.083 0.377 RESID 35 (Y): H 8.457 8.457 8.378 0.079 RESID 36 (D): N 120.570 120.570 119.695 0.875 RESID 36 (D): HA 4.235 4.235 4.105 0.130 RESID 36 (D): C 180.544 180.544 178.934 1.610 RESID 36 (D): CA 57.940 57.940 57.708 0.232 RESID 36 (D): CB 40.470 40.470 40.788 -0.318 RESID 36 (D): H 9.072 9.072 8.379 0.693 RESID 37 (L): N 123.000 123.000 120.744 2.256 RESID 37 (L): HA 4.146 4.146 4.209 -0.063 RESID 37 (L): C 178.743 178.743 179.507 -0.764 RESID 37 (L): CA 58.614 58.614 57.912 0.702 RESID 37 (L): CB 42.810 42.810 42.107 0.703 RESID 37 (L): H 9.068 9.068 8.440 0.628 RESID 38 (S): N 116.650 116.650 115.797 0.853 RESID 38 (S): HA 3.680 3.680 4.136 -0.456 RESID 38 (S): C 174.113 174.113 176.589 -2.476 RESID 38 (S): CA 59.430 59.430 62.187 -2.757 RESID 38 (S): CB 63.559 63.559 62.781 0.778 RESID 38 (S): H 7.824 7.824 8.077 -0.253 RESID 39 (I): N 121.198 121.198 122.593 -1.395 RESID 39 (I): HA 3.405 3.405 3.604 -0.199 RESID 39 (I): C 176.113 176.113 177.534 -1.421 RESID 39 (I): CA 62.360 62.360 63.576 -1.216 RESID 39 (I): CB 35.348 35.348 36.471 -1.123 RESID 39 (I): H 8.313 8.313 8.234 0.079 RESID 40 (S): N 115.537 115.537 115.764 -0.227 RESID 40 (S): HA 4.534 4.534 4.130 0.404 RESID 40 (S): C 174.881 174.881 176.709 -1.828 RESID 40 (S): CA 62.520 62.520 61.870 0.650 RESID 40 (S): CB 62.670 62.670 62.933 -0.263 RESID 40 (S): H 7.961 7.961 8.534 -0.573 RESID 41 (A): N 123.360 123.360 125.590 -2.230 RESID 41 (A): HA 3.592 3.592 3.810 -0.218 RESID 41 (A): C 178.822 178.822 180.259 -1.437 RESID 41 (A): CA 54.122 54.122 54.516 -0.394 RESID 41 (A): CB 18.390 18.390 18.493 -0.103 RESID 41 (A): H 7.878 7.878 8.040 -0.162 RESID 42 (L): N 115.790 115.790 118.972 -3.182 RESID 42 (L): HA 3.576 3.576 4.196 -0.620 RESID 42 (L): C 179.683 179.683 178.514 1.169 RESID 42 (L): CA 58.731 58.731 57.510 1.221 RESID 42 (L): CB 42.210 42.210 42.156 0.054 RESID 42 (L): H 7.737 7.737 7.991 -0.254 RESID 43 (L): N 113.670 113.670 115.083 -1.413 RESID 43 (L): HA 4.007 4.007 4.029 -0.022 RESID 43 (L): C 177.279 177.279 177.379 -0.100 RESID 43 (L): CA 54.930 54.930 54.576 0.354 RESID 43 (L): CB 40.820 40.820 41.425 -0.605 RESID 43 (L): H 7.798 7.798 7.859 -0.061 RESID 44 (G): N 108.270 108.270 106.975 1.295 RESID 44 (G): C 177.020 177.020 174.013 3.007 RESID 44 (G): CA 46.890 46.890 44.734 2.156 RESID 44 (G): H 7.984 7.984 7.483 0.501 RESID 45 (D): N 128.400 128.400 122.656 5.744 RESID 45 (D): HA 4.559 4.559 4.468 0.091 RESID 45 (D): C 177.183 177.183 176.538 0.645 RESID 45 (D): CA 55.450 55.450 56.386 -0.936 RESID 45 (D): CB 39.790 39.790 41.591 -1.801 RESID 45 (D): H 9.073 9.073 9.051 0.022 RESID 46 (K): N 117.230 117.230 113.022 4.208 RESID 46 (K): HA 4.945 4.945 4.482 0.463 RESID 46 (K): C 176.544 176.544 175.778 0.766 RESID 46 (K): CA 55.610 55.610 56.079 -0.469 RESID 46 (K): CB 33.960 33.960 33.462 0.498 RESID 46 (K): H 8.987 8.987 7.882 1.105 RESID 47 (I): N 121.540 121.540 120.659 0.881 RESID 47 (I): HA 4.097 4.097 3.988 0.109 RESID 47 (I): C 174.082 174.082 175.153 -1.071 RESID 47 (I): CA 61.080 61.080 62.458 -1.377 RESID 47 (I): CB 37.008 37.008 38.324 -1.316 RESID 47 (I): H 6.840 6.840 7.916 -1.076 RESID 48 (Y): N 123.820 123.820 124.644 -0.824 RESID 48 (Y): HA 4.309 4.309 3.546 0.763 RESID 48 (Y): C 173.249 173.249 173.895 -0.646 RESID 48 (Y): CA 57.350 57.350 58.099 -0.749 RESID 48 (Y): CB 39.230 39.230 39.730 -0.500 RESID 48 (Y): H 8.511 8.511 8.515 -0.004 RESID 49 (N): N 116.100 116.100 120.064 -3.964 RESID 49 (N): HA 4.451 4.451 3.875 0.576 RESID 49 (N): C 175.429 175.429 174.775 0.654 RESID 49 (N): CA 53.077 53.077 51.686 1.391 RESID 49 (N): CB 39.916 39.916 35.598 4.318 RESID 49 (N): H 6.906 6.906 7.832 -0.926 RESID 50 (F): N 124.360 124.360 120.582 3.778 RESID 50 (F): HA 5.011 5.011 4.213 0.798 RESID 50 (F): C 176.190 176.190 177.528 -1.338 RESID 50 (F): CA 55.863 55.863 60.071 -4.208 RESID 50 (F): CB 38.482 38.482 37.590 0.892 RESID 50 (F): H 8.980 8.980 7.554 1.426 RESID 51 (G): N 109.740 109.740 107.945 1.795 RESID 51 (G): C 175.758 175.758 175.995 -0.237 RESID 51 (G): CA 48.300 48.300 46.897 1.403 RESID 51 (G): H 8.658 8.658 8.375 0.283 RESID 52 (E): N 120.700 120.700 121.784 -1.084 RESID 52 (E): HA 4.082 4.082 4.099 -0.017 RESID 52 (E): C 178.240 178.240 178.584 -0.344 RESID 52 (E): CA 59.210 59.210 58.977 0.233 RESID 52 (E): CB 29.739 29.739 29.636 0.103 RESID 52 (E): H 8.321 8.321 8.062 0.259 RESID 53 (L): N 119.400 119.400 121.028 -1.628 RESID 53 (L): HA 4.158 4.158 4.132 0.026 RESID 53 (L): C 178.344 178.344 179.197 -0.853 RESID 53 (L): CA 57.790 57.790 57.912 -0.122 RESID 53 (L): CB 42.840 42.840 42.023 0.817 RESID 53 (L): H 7.694 7.694 7.624 0.070 RESID 54 (L): N 114.230 114.230 116.561 -2.331 RESID 54 (L): HA 3.923 3.923 4.067 -0.144 RESID 54 (L): C 178.643 178.643 178.413 0.230 RESID 54 (L): CA 57.730 57.730 57.328 0.402 RESID 54 (L): CB 41.850 41.850 41.742 0.108 RESID 54 (L): H 8.369 8.369 8.445 -0.076 RESID 55 (H): N 113.420 113.420 115.293 -1.873 RESID 55 (H): HA 4.707 4.707 4.514 0.193 RESID 55 (H): C 173.981 173.981 175.389 -1.408 RESID 55 (H): CA 55.520 55.520 56.643 -1.123 RESID 55 (H): CB 29.280 29.280 30.615 -1.335 RESID 55 (H): H 7.569 7.569 7.585 -0.016 RESID 56 (H): N 126.050 126.050 120.853 5.197 RESID 56 (H): HA 4.481 4.481 4.658 -0.177 RESID 56 (H): C 176.705 176.705 174.771 1.934 RESID 56 (H): CA 57.350 57.350 54.770 2.580 RESID 56 (H): CB 31.720 31.720 31.082 0.638 RESID 56 (H): H 8.068 8.068 7.852 0.216 RESID 57 (P): HA 4.377 4.377 4.150 0.227 RESID 57 (P): C 179.790 179.790 178.441 1.349 RESID 57 (P): CA 65.440 65.440 65.350 0.090 RESID 57 (P): CB 32.430 32.430 31.670 0.760 RESID 58 (I): N 124.900 124.900 119.353 5.547 RESID 58 (I): HA 4.270 4.270 3.713 0.557 RESID 58 (I): C 177.782 177.782 177.159 0.623 RESID 58 (I): CA 62.530 62.530 64.046 -1.516 RESID 58 (I): CB 38.270 38.270 37.669 0.601 RESID 58 (I): H 11.871 11.871 7.715 4.156 RESID 59 (M): N 120.230 120.230 116.281 3.949 RESID 59 (M): HA 4.431 4.431 4.269 0.162 RESID 59 (M): C 178.757 178.757 178.657 0.100 RESID 59 (M): CA 55.720 55.720 55.901 -0.181 RESID 59 (M): CB 30.980 30.980 30.941 0.039 RESID 59 (M): H 8.152 8.152 8.083 0.069 RESID 60 (E): N 119.080 119.080 119.260 -0.180 RESID 60 (E): HA 4.008 4.008 3.876 0.132 RESID 60 (E): C 178.242 178.242 178.189 0.053 RESID 60 (E): CA 58.520 58.520 59.579 -1.059 RESID 60 (E): CB 29.547 29.547 28.494 1.053 RESID 60 (E): H 7.889 7.889 8.202 -0.313 RESID 61 (T): N 106.740 106.740 111.209 -4.469 RESID 61 (T): HA 4.120 4.120 4.061 0.059 RESID 61 (T): C 176.056 176.056 175.884 0.172 RESID 61 (T): CA 64.520 64.520 64.704 -0.184 RESID 61 (T): CB 69.420 69.420 68.858 0.562 RESID 61 (T): H 7.558 7.558 7.621 -0.063 RESID 62 (I): N 113.140 113.140 113.810 -0.670 RESID 62 (I): HA 4.587 4.587 4.553 0.035 RESID 62 (I): C 176.843 176.843 177.471 -0.628 RESID 62 (I): CA 61.790 61.790 61.511 0.279 RESID 62 (I): CB 40.370 40.370 39.505 0.865 RESID 62 (I): H 7.235 7.235 7.559 -0.324 RESID 63 (V): N 122.110 122.110 122.564 -0.454 RESID 63 (V): HA 3.346 3.346 2.768 0.578 RESID 63 (V): C 175.165 175.165 176.168 -1.003 RESID 63 (V): CA 64.440 64.440 65.311 -0.871 RESID 63 (V): CB 31.199 31.199 31.524 -0.325 RESID 63 (V): H 7.436 7.436 8.005 -0.569 RESID 64 (N): N 116.810 116.810 112.244 4.566 RESID 64 (N): HA 4.781 4.781 4.697 0.084 RESID 64 (N): C 174.101 174.101 173.829 0.272 RESID 64 (N): CA 52.900 52.900 52.370 0.530 RESID 64 (N): CB 38.779 38.779 39.815 -1.036 RESID 64 (N): H 8.352 8.352 7.633 0.719 RESID 65 (D): N 120.930 120.930 119.546 1.384 RESID 65 (D): HA 4.880 4.880 4.888 -0.008 RESID 65 (D): C 177.534 177.534 176.697 0.837 RESID 65 (D): CA 53.170 53.170 52.925 0.245 RESID 65 (D): CB 43.100 43.100 43.559 -0.459 RESID 65 (D): H 7.453 7.453 7.483 -0.030 RESID 66 (S): HA 4.356 4.356 4.249 0.107 RESID 66 (S): C 176.310 176.310 175.391 0.919 RESID 66 (S): CA 61.350 61.350 60.450 0.899 RESID 66 (S): CB 63.120 63.120 63.193 -0.073 RESID 66 (S): H 7.010 7.010 8.842 -1.832 RESID 67 (N): N 120.050 120.050 117.760 2.290 RESID 67 (N): HA 4.605 4.605 4.471 0.134 RESID 67 (N): C 176.107 176.107 175.899 0.208 RESID 67 (N): CA 55.570 55.570 55.936 -0.366 RESID 67 (N): CB 38.600 38.600 39.199 -0.599 RESID 67 (N): H 9.014 9.014 8.271 0.743 RESID 68 (Y): N 114.840 114.840 115.558 -0.718 RESID 68 (Y): HA 4.519 4.519 3.908 0.611 RESID 68 (Y): C 175.709 175.709 175.327 0.382 RESID 68 (Y): CA 57.610 57.610 56.669 0.941 RESID 68 (Y): CB 39.750 39.750 39.393 0.357 RESID 68 (Y): H 8.276 8.276 8.067 0.209 RESID 69 (D): N 122.810 122.810 122.409 0.401 RESID 69 (D): HA 4.452 4.452 4.388 0.064 RESID 69 (D): C 178.371 178.371 177.672 0.699 RESID 69 (D): CA 58.630 58.630 58.275 0.355 RESID 69 (D): CB 40.630 40.630 41.305 -0.675 RESID 69 (D): H 7.806 7.806 8.429 -0.623 RESID 70 (W): N 117.270 117.270 117.057 0.213 RESID 70 (W): HA 4.164 4.164 4.533 -0.369 RESID 70 (W): C 176.090 176.090 177.690 -1.600 RESID 70 (W): CA 58.530 58.530 58.822 -0.292 RESID 70 (W): CB 27.550 27.550 28.458 -0.908 RESID 70 (W): H 8.172 8.172 7.662 0.510 RESID 71 (L): N 125.263 125.263 122.730 2.533 RESID 71 (L): HA 3.240 3.240 3.961 -0.721 RESID 71 (L): C 178.306 178.306 178.212 0.094 RESID 71 (L): CA 57.610 57.610 57.402 0.208 RESID 71 (L): CB 41.190 41.190 40.789 0.400 RESID 71 (L): H 6.251 6.251 6.609 -0.358 RESID 72 (F): N 117.630 117.630 119.916 -2.286 RESID 72 (F): HA 3.813 3.813 3.968 -0.155 RESID 72 (F): C 178.797 178.797 177.029 1.768 RESID 72 (F): CA 62.571 62.571 61.813 0.758 RESID 72 (F): CB 38.810 38.810 38.797 0.013 RESID 72 (F): H 6.996 6.996 8.405 -1.409 RESID 73 (Q): N 117.950 117.950 118.369 -0.419 RESID 73 (Q): HA 4.066 4.066 3.663 0.403 RESID 73 (Q): C 179.341 179.341 178.304 1.037 RESID 73 (Q): CA 59.090 59.090 58.856 0.234 RESID 73 (Q): CB 28.250 28.250 28.649 -0.400 RESID 73 (Q): H 8.415 8.415 8.297 0.118 RESID 74 (L): N 122.275 122.275 122.419 -0.144 RESID 74 (L): HA 4.070 4.070 4.030 0.040 RESID 74 (L): C 177.889 177.889 178.336 -0.447 RESID 74 (L): CA 58.570 58.570 57.782 0.788 RESID 74 (L): CB 42.180 42.180 41.773 0.407 RESID 74 (L): H 8.365 8.365 8.104 0.261 RESID 75 (L): N 118.123 118.123 119.573 -1.450 RESID 75 (L): HA 3.727 3.727 3.647 0.080 RESID 75 (L): C 180.172 180.172 179.134 1.038 RESID 75 (L): CA 58.453 58.453 58.576 -0.123 RESID 75 (L): CB 42.340 42.340 41.044 1.296 RESID 75 (L): H 8.210 8.210 8.750 -0.540 RESID 76 (N): N 117.960 117.960 117.861 0.099 RESID 76 (N): HA 4.375 4.375 4.214 0.161 RESID 76 (N): C 176.582 176.582 177.285 -0.703 RESID 76 (N): CA 56.960 56.960 56.173 0.787 RESID 76 (N): CB 38.950 38.950 37.846 1.104 RESID 76 (N): H 8.363 8.363 8.287 0.076 RESID 77 (A): N 121.740 121.740 121.898 -0.158 RESID 77 (A): HA 4.167 4.167 4.052 0.115 RESID 77 (A): C 179.988 179.988 180.031 -0.043 RESID 77 (A): CA 55.560 55.560 54.757 0.803 RESID 77 (A): CB 17.330 17.330 18.381 -1.051 RESID 77 (A): H 8.385 8.385 8.135 0.250 RESID 78 (L): N 116.550 116.550 118.276 -1.726 RESID 78 (L): HA 3.653 3.653 3.736 -0.083 RESID 78 (L): C 177.576 177.576 179.164 -1.588 RESID 78 (L): CA 58.984 58.984 57.819 1.165 RESID 78 (L): CB 42.010 42.010 42.146 -0.136 RESID 78 (L): H 7.965 7.965 8.251 -0.286 RESID 79 (T): N 113.220 113.220 112.147 1.073 RESID 79 (T): HA 3.807 3.807 4.162 -0.355 RESID 79 (T): C 176.163 176.163 175.078 1.085 RESID 79 (T): CA 66.980 66.980 65.658 1.322 RESID 79 (T): CB 69.240 69.240 69.174 0.066 RESID 79 (T): H 7.565 7.565 7.976 -0.411 RESID 80 (V): N 110.800 110.800 111.872 -1.072 RESID 80 (V): HA 4.509 4.509 4.607 -0.098 RESID 80 (V): C 176.751 176.751 176.018 0.733 RESID 80 (V): CA 60.890 60.890 61.324 -0.434 RESID 80 (V): CB 32.005 32.005 33.457 -1.452 RESID 80 (V): H 7.792 7.792 7.128 0.664 RESID 81 (G): N 112.910 112.910 110.427 2.483 RESID 81 (G): C 173.874 173.874 174.123 -0.249 RESID 81 (G): CA 47.280 47.280 45.658 1.621 RESID 81 (G): H 7.506 7.506 7.780 -0.274 RESID 82 (D): N 119.112 119.112 120.167 -1.055 RESID 82 (D): HA 4.840 4.840 4.810 0.030 RESID 82 (D): C 175.706 175.706 175.961 -0.255 RESID 82 (D): CA 51.920 51.920 52.087 -0.167 RESID 82 (D): CB 39.950 39.950 39.451 0.499 RESID 82 (D): H 8.254 8.254 7.873 0.381 RESID 83 (F): N 123.870 123.870 123.854 0.016 RESID 83 (F): HA 3.828 3.828 4.095 -0.267 RESID 83 (F): C 177.950 177.950 177.535 0.415 RESID 83 (F): CA 62.570 62.570 62.213 0.357 RESID 83 (F): CB 39.120 39.120 39.060 0.060 RESID 83 (F): H 8.025 8.025 8.092 -0.067 RESID 84 (D): N 119.583 119.583 119.449 0.134 RESID 84 (D): HA 4.522 4.522 4.504 0.018 RESID 84 (D): C 179.005 179.005 178.702 0.303 RESID 84 (D): CA 57.660 57.660 57.697 -0.037 RESID 84 (D): CB 40.560 40.560 40.902 -0.342 RESID 84 (D): H 8.464 8.464 8.281 0.183 RESID 85 (K): N 122.200 122.200 120.044 2.156 RESID 85 (K): HA 4.092 4.092 4.080 0.012 RESID 85 (K): C 178.580 178.580 178.937 -0.357 RESID 85 (K): CA 58.250 58.250 59.087 -0.836 RESID 85 (K): CB 32.310 32.310 32.251 0.059 RESID 85 (K): H 8.009 8.009 8.422 -0.413 RESID 86 (F): N 118.590 118.590 121.067 -2.477 RESID 86 (F): HA 3.836 3.836 4.009 -0.173 RESID 86 (F): C 175.649 175.649 176.719 -1.070 RESID 86 (F): CA 62.410 62.410 61.748 0.662 RESID 86 (F): CB 40.080 40.080 38.738 1.342 RESID 86 (F): H 8.331 8.331 8.838 -0.507 RESID 87 (D): N 117.790 117.790 119.095 -1.305 RESID 87 (D): HA 4.198 4.198 4.077 0.121 RESID 87 (D): C 178.542 178.542 178.534 0.008 RESID 87 (D): CA 57.840 57.840 57.706 0.134 RESID 87 (D): CB 41.890 41.890 40.617 1.273 RESID 87 (D): H 8.560 8.560 8.760 -0.200 RESID 88 (S): N 112.940 112.940 115.867 -2.927 RESID 88 (S): HA 4.153 4.153 4.209 -0.056 RESID 88 (S): C 176.823 176.823 175.931 0.892 RESID 88 (S): CA 61.590 61.590 62.054 -0.464 RESID 88 (S): CB 63.085 63.085 63.352 -0.267 RESID 88 (S): H 7.757 7.757 7.921 -0.164 RESID 89 (L): N 121.710 121.710 119.900 1.810 RESID 89 (L): HA 4.168 4.168 4.147 0.021 RESID 89 (L): C 180.006 180.006 178.286 1.720 RESID 89 (L): CA 57.830 57.830 57.507 0.323 RESID 89 (L): CB 43.380 43.380 42.165 1.215 RESID 89 (L): H 8.173 8.173 7.548 0.625 RESID 90 (I): N 119.830 119.830 120.729 -0.899 RESID 90 (I): HA 3.545 3.545 3.427 0.118 RESID 90 (I): C 177.083 177.083 178.481 -1.398 RESID 90 (I): CA 62.910 62.910 64.429 -1.519 RESID 90 (I): CB 36.080 36.080 36.442 -0.362 RESID 90 (I): H 8.424 8.424 8.380 0.044 RESID 91 (K): N 117.980 117.980 117.483 0.497 RESID 91 (K): HA 3.901 3.901 3.958 -0.057 RESID 91 (K): C 178.803 178.803 177.948 0.855 RESID 91 (K): CA 59.510 59.510 59.050 0.460 RESID 91 (K): CB 32.760 32.760 32.254 0.506 RESID 91 (K): H 7.569 7.569 8.124 -0.555 RESID 92 (V): N 115.450 115.450 118.144 -2.694 RESID 92 (V): HA 3.928 3.928 4.003 -0.075 RESID 92 (V): C 177.767 177.767 177.639 0.128 RESID 92 (V): CA 64.550 64.550 64.936 -0.386 RESID 92 (V): CB 32.790 32.790 32.641 0.149 RESID 92 (V): H 7.432 7.432 7.659 -0.227 RESID 93 (Q): N 117.250 117.250 119.365 -2.115 RESID 93 (Q): HA 3.997 3.997 3.952 0.045 RESID 93 (Q): C 178.756 178.756 178.917 -0.161 RESID 93 (Q): CA 57.560 57.560 57.959 -0.398 RESID 93 (Q): CB 28.670 28.670 28.421 0.249 RESID 93 (Q): H 8.127 8.127 8.605 -0.478 RESID 94 (I): N 118.013 118.013 119.843 -1.830 RESID 94 (I): HA 3.640 3.640 3.718 -0.078 RESID 94 (I): C 176.252 176.252 178.783 -2.531 RESID 94 (I): CA 64.980 64.980 63.723 1.257 RESID 94 (I): CB 37.130 37.130 36.834 0.297 RESID 94 (I): H 8.390 8.390 7.492 0.898 RESID 95 (S): N 112.220 112.220 116.300 -4.080 RESID 95 (S): HA 4.158 4.158 4.136 0.022 RESID 95 (S): C 174.893 174.893 175.851 -0.958 RESID 95 (S): CA 59.890 59.890 61.050 -1.160 RESID 95 (S): CB 63.170 63.170 62.958 0.212 RESID 95 (S): H 7.227 7.227 8.203 -0.976 RESID 96 (K): N 119.000 119.000 118.431 0.569 RESID 96 (K): HA 4.325 4.325 4.158 0.167 RESID 96 (K): C 175.903 175.903 176.071 -0.168 RESID 96 (K): CA 56.600 56.600 57.100 -0.500 RESID 96 (K): CB 33.940 33.940 33.119 0.821 RESID 96 (K): H 7.250 7.250 7.611 -0.361 RESID 97 (I): N 120.530 120.530 120.709 -0.179 RESID 97 (I): HA 4.599 4.599 4.556 0.043 RESID 97 (I): C 173.784 173.784 174.171 -0.387 RESID 97 (I): CA 57.412 57.412 57.831 -0.419 RESID 97 (I): CB 37.560 37.560 39.971 -2.411 RESID 97 (I): H 7.713 7.713 7.356 0.357 RESID 98 (P): HA 4.293 4.293 4.296 -0.003 RESID 98 (P): C 178.885 178.885 178.297 0.588 RESID 98 (P): CA 66.320 66.320 65.860 0.460 RESID 98 (P): CB 32.270 32.270 32.037 0.233 RESID 99 (I): N 115.600 115.600 118.581 -2.981 RESID 99 (I): HA 4.292 4.292 3.848 0.444 RESID 99 (I): C 177.025 177.025 177.653 -0.628 RESID 99 (I): CA 63.780 63.780 63.579 0.201 RESID 99 (I): CB 38.080 38.080 37.704 0.376 RESID 99 (I): H 8.552 8.552 8.080 0.472 RESID 100 (L): N 119.430 119.430 120.684 -1.254 RESID 100 (L): HA 4.223 4.223 3.831 0.392 RESID 100 (L): C 178.223 178.223 178.972 -0.749 RESID 100 (L): CA 57.110 57.110 58.093 -0.983 RESID 100 (L): CB 42.220 42.220 41.141 1.079 RESID 100 (L): H 7.404 7.404 7.565 -0.161 RESID 101 (A): N 121.390 121.390 121.033 0.357 RESID 101 (A): HA 3.917 3.917 3.921 -0.004 RESID 101 (A): C 181.827 181.827 180.188 1.639 RESID 101 (A): CA 55.410 55.410 54.892 0.517 RESID 101 (A): CB 17.950 17.950 18.134 -0.184 RESID 101 (A): H 7.839 7.839 8.124 -0.285 RESID 102 (Q): N 115.470 115.470 116.271 -0.801 RESID 102 (Q): HA 4.077 4.077 4.214 -0.137 RESID 102 (Q): C 176.572 176.572 177.022 -0.450 RESID 102 (Q): CA 57.580 57.580 57.840 -0.260 RESID 102 (Q): CB 28.630 28.630 29.352 -0.722 RESID 102 (Q): H 8.276 8.276 7.770 0.506 RESID 103 (H): N 115.980 115.980 112.888 3.092 RESID 103 (H): HA 5.124 5.124 5.084 0.040 RESID 103 (H): C 175.326 175.326 174.387 0.939 RESID 103 (H): CA 56.350 56.350 54.315 2.035 RESID 103 (H): CB 30.990 30.990 29.797 1.192 RESID 103 (H): H 7.450 7.450 7.790 -0.340 RESID 104 (E): N 122.920 122.920 122.563 0.357 RESID 104 (E): HA 3.813 3.813 3.891 -0.078 RESID 104 (E): C 177.960 177.960 177.514 0.446 RESID 104 (E): CA 61.510 61.510 60.547 0.963 RESID 104 (E): CB 29.500 29.500 29.277 0.223 RESID 104 (E): H 7.332 7.332 7.796 -0.464 RESID 105 (S): N 113.180 113.180 115.087 -1.907 RESID 105 (S): HA 4.234 4.234 4.285 -0.051 RESID 105 (S): C 177.512 177.512 176.775 0.737 RESID 105 (S): CA 62.100 62.100 61.073 1.027 RESID 105 (S): CB 62.100 62.100 62.879 -0.779 RESID 105 (S): H 8.931 8.931 8.625 0.306 RESID 106 (F): N 123.770 123.770 123.943 -0.173 RESID 106 (F): HA 4.427 4.427 4.397 0.030 RESID 106 (F): C 178.007 178.007 176.823 1.184 RESID 106 (F): CA 61.390 61.390 61.376 0.014 RESID 106 (F): CB 39.130 39.130 39.308 -0.178 RESID 106 (F): H 8.040 8.040 7.534 0.506 RESID 107 (L): N 121.397 121.397 120.086 1.311 RESID 107 (L): HA 4.006 4.006 3.876 0.130 RESID 107 (L): C 178.165 178.165 178.969 -0.804 RESID 107 (L): CA 58.280 58.280 58.352 -0.072 RESID 107 (L): CB 42.169 42.169 41.441 0.728 RESID 107 (L): H 8.481 8.481 8.292 0.189 RESID 108 (R): N 117.450 117.450 118.481 -1.031 RESID 108 (R): HA 4.139 4.139 4.137 0.002 RESID 108 (R): C 178.343 178.343 178.728 -0.385 RESID 108 (R): CA 59.580 59.580 59.606 -0.026 RESID 108 (R): CB 29.170 29.170 29.857 -0.687 RESID 108 (R): H 8.480 8.480 8.646 -0.166 RESID 109 (Q): N 119.098 119.098 119.510 -0.412 RESID 109 (Q): HA 4.075 4.075 4.026 0.049 RESID 109 (Q): CA 59.295 59.295 59.114 0.181 RESID 109 (Q): CB 29.508 29.508 28.595 0.913 RESID 109 (Q): H 7.886 7.886 8.041 -0.155 RESID 110 (K): N 121.110 121.110 120.172 0.938 RESID 110 (K): HA 3.988 3.988 3.929 0.059 RESID 110 (K): C 178.368 178.368 178.958 -0.590 RESID 110 (K): CA 61.550 61.550 58.265 3.285 RESID 110 (K): CB 30.260 30.260 31.909 -1.649 RESID 110 (K): H 8.356 8.356 7.860 0.496 RESID 111 (I): N 116.870 116.870 121.517 -4.647 RESID 111 (I): HA 3.898 3.898 3.632 0.266 RESID 111 (I): C 178.036 178.036 177.364 0.672 RESID 111 (I): CA 65.101 65.101 64.473 0.628 RESID 111 (I): CB 36.915 36.915 37.382 -0.467 RESID 111 (I): H 7.848 7.848 8.291 -0.443 RESID 112 (C): N 123.990 123.990 118.770 5.220 RESID 112 (C): HA 4.081 4.081 4.303 -0.222 RESID 112 (C): C 176.276 176.276 177.308 -1.032 RESID 112 (C): CA 65.400 65.400 63.622 1.778 RESID 112 (C): CB 27.370 27.370 27.808 -0.438 RESID 112 (C): H 7.473 7.473 7.260 0.213 RESID 113 (L): N 120.218 120.218 120.969 -0.751 RESID 113 (L): HA 3.843 3.843 3.744 0.099 RESID 113 (L): C 178.584 178.584 178.824 -0.240 RESID 113 (L): CA 58.520 58.520 58.239 0.281 RESID 113 (L): CB 42.550 42.550 41.697 0.853 RESID 113 (L): H 8.443 8.443 8.504 -0.061 RESID 114 (M): N 116.910 116.910 118.390 -1.480 RESID 114 (M): HA 3.952 3.952 3.917 0.035 RESID 114 (M): C 178.724 178.724 178.029 0.695 RESID 114 (M): CA 60.070 60.070 59.408 0.662 RESID 114 (M): CB 32.910 32.910 32.479 0.431 RESID 114 (M): H 8.840 8.840 8.633 0.207 RESID 115 (T): N 115.670 115.670 117.399 -1.729 RESID 115 (T): HA 4.083 4.083 3.985 0.098 RESID 115 (T): C 177.434 177.434 176.518 0.916 RESID 115 (T): CA 66.740 66.740 67.407 -0.668 RESID 115 (T): CB 68.630 68.630 68.458 0.172 RESID 115 (T): H 8.095 8.095 8.109 -0.014 RESID 116 (L): N 125.420 125.420 123.537 1.883 RESID 116 (L): HA 3.855 3.855 4.062 -0.207 RESID 116 (L): C 176.903 176.903 177.935 -1.032 RESID 116 (L): CA 58.936 58.936 57.980 0.956 RESID 116 (L): CB 41.676 41.676 41.202 0.474 RESID 116 (L): H 8.164 8.164 8.092 0.072 RESID 117 (I): N 114.740 114.740 119.811 -5.071 RESID 117 (I): HA 3.619 3.619 3.400 0.219 RESID 117 (I): C 177.806 177.806 177.833 -0.027 RESID 117 (I): CA 64.590 64.590 65.815 -1.225 RESID 117 (I): CB 36.360 36.360 37.334 -0.974 RESID 117 (I): H 8.032 8.032 8.398 -0.366 RESID 118 (E): N 121.200 121.200 119.705 1.495 RESID 118 (E): HA 4.200 4.200 4.007 0.193 RESID 118 (E): C 178.314 178.314 178.939 -0.625 RESID 118 (E): CA 59.980 59.980 59.872 0.108 RESID 118 (E): CB 29.380 29.380 29.288 0.092 RESID 118 (E): H 8.176 8.176 8.530 -0.354 RESID 119 (T): N 114.460 114.460 116.947 -2.487 RESID 119 (T): HA 3.917 3.917 4.017 -0.100 RESID 119 (T): C 175.551 175.551 177.071 -1.520 RESID 119 (T): CA 67.470 67.470 67.175 0.295 RESID 119 (T): CB 69.110 69.110 68.636 0.474 RESID 119 (T): H 8.008 8.008 8.131 -0.123 RESID 120 (V): N 118.050 118.050 121.428 -3.378 RESID 120 (V): HA 3.620 3.620 3.612 0.008 RESID 120 (V): C 178.213 178.213 177.904 0.309 RESID 120 (V): CA 66.020 66.020 66.615 -0.596 RESID 120 (V): CB 31.830 31.830 31.503 0.327 RESID 120 (V): H 7.800 7.800 8.113 -0.313 RESID 121 (F): N 118.360 118.360 121.263 -2.903 RESID 121 (F): HA 4.220 4.220 4.167 0.053 RESID 121 (F): C 178.739 178.739 177.970 0.769 RESID 121 (F): CA 61.540 61.540 61.669 -0.129 RESID 121 (F): CB 40.130 40.130 39.204 0.926 RESID 121 (F): H 8.370 8.370 8.536 -0.166 RESID 122 (V): N 118.710 118.710 119.818 -1.108 RESID 122 (V): HA 3.625 3.625 3.508 0.117 RESID 122 (V): C 178.247 178.247 177.313 0.934 RESID 122 (V): CA 65.850 65.850 65.622 0.228 RESID 122 (V): CB 31.881 31.881 31.968 -0.087 RESID 122 (V): H 8.959 8.959 8.556 0.403 RESID 123 (K): N 115.960 115.960 116.257 -0.297 RESID 123 (K): HA 4.316 4.316 4.256 0.060 RESID 123 (K): C 176.148 176.148 175.606 0.542 RESID 123 (K): CA 56.530 56.530 55.737 0.793 RESID 123 (K): CB 32.030 32.030 32.107 -0.077 RESID 123 (K): H 7.688 7.688 7.782 -0.094 RESID 124 (N): N 117.440 117.440 117.122 0.318 RESID 124 (N): HA 4.344 4.344 4.305 0.039 RESID 124 (N): C 174.205 174.205 174.840 -0.635 RESID 124 (N): CA 53.920 53.920 53.771 0.149 RESID 124 (N): CB 37.070 37.070 37.165 -0.095 RESID 124 (N): H 7.560 7.560 7.518 0.042 RESID 125 (I): N 116.780 116.780 117.373 -0.593 RESID 125 (I): HA 4.110 4.110 4.146 -0.036 RESID 125 (I): C 175.909 175.909 175.313 0.596 RESID 125 (I): CA 61.570 61.570 61.038 0.532 RESID 125 (I): CB 39.970 39.970 38.574 1.396 RESID 125 (I): H 7.658 7.658 8.165 -0.507 RESID 126 (R): N 122.400 122.400 119.791 2.609 RESID 126 (R): HA 4.631 4.631 4.588 0.043 RESID 126 (R): C 175.296 175.296 175.289 0.007 RESID 126 (R): CA 55.210 55.210 55.772 -0.562 RESID 126 (R): CB 31.217 31.217 32.248 -1.031 RESID 126 (R): H 8.658 8.658 8.525 0.133 RESID 127 (M): N 119.870 119.870 118.252 1.618 RESID 127 (M): HA 5.412 5.412 5.117 0.295 RESID 127 (M): C 174.169 174.169 173.879 0.290 RESID 127 (M): CA 55.130 55.130 54.586 0.544 RESID 127 (M): CB 35.300 35.300 35.400 -0.100 RESID 127 (M): H 7.487 7.487 7.615 -0.128 RESID 128 (L): N 124.940 124.940 123.886 1.054 RESID 128 (L): HA 4.890 4.890 4.964 -0.074 RESID 128 (L): C 174.857 174.857 174.289 0.568 RESID 128 (L): CA 54.170 54.170 53.898 0.272 RESID 128 (L): CB 46.090 46.090 47.324 -1.234 RESID 128 (L): H 8.961 8.961 9.109 -0.148 RESID 129 (S): N 119.080 119.080 114.929 4.151 RESID 129 (S): HA 5.503 5.503 5.255 0.248 RESID 129 (S): C 176.225 176.225 175.378 0.847 RESID 129 (S): CA 56.630 56.630 57.084 -0.454 RESID 129 (S): CB 66.030 66.030 65.265 0.765 RESID 129 (S): H 9.512 9.512 8.178 1.334 RESID 130 (F): N 120.530 120.530 123.274 -2.744 RESID 130 (F): HA 4.440 4.440 4.090 0.350 RESID 130 (F): C 179.046 179.046 177.418 1.628 RESID 130 (F): CA 58.730 58.730 60.629 -1.899 RESID 130 (F): CB 36.520 36.520 38.104 -1.584 RESID 130 (F): H 8.712 8.712 9.465 -0.753 RESID 131 (E): N 121.180 121.180 118.203 2.977 RESID 131 (E): HA 4.025 4.025 3.887 0.138 RESID 131 (E): C 178.039 178.039 178.247 -0.208 RESID 131 (E): CA 59.870 59.870 59.797 0.073 RESID 131 (E): CB 29.470 29.470 28.741 0.729 RESID 131 (E): H 8.961 8.961 8.831 0.130 RESID 132 (D): N 120.930 120.930 120.524 0.406 RESID 132 (D): HA 4.397 4.397 4.503 -0.106 RESID 132 (D): C 180.369 180.369 178.688 1.681 RESID 132 (D): CA 57.690 57.690 56.675 1.015 RESID 132 (D): CB 40.740 40.740 40.884 -0.144 RESID 132 (D): H 8.369 8.369 7.700 0.669 RESID 133 (I): N 120.360 120.360 120.585 -0.225 RESID 133 (I): HA 3.509 3.509 3.508 0.001 RESID 133 (I): C 178.895 178.895 178.067 0.828 RESID 133 (I): CA 66.280 66.280 65.761 0.519 RESID 133 (I): CB 37.530 37.530 37.795 -0.265 RESID 133 (I): H 8.062 8.062 8.236 -0.174 RESID 134 (S): N 120.050 120.050 117.275 2.775 RESID 134 (S): HA 4.074 4.074 4.182 -0.108 RESID 134 (S): C 176.934 176.934 176.542 0.392 RESID 134 (S): CA 61.240 61.240 62.112 -0.872 RESID 134 (S): CB 63.400 63.400 62.962 0.438 RESID 134 (S): H 8.823 8.823 8.545 0.278 RESID 135 (K): N 119.060 119.060 121.285 -2.225 RESID 135 (K): HA 3.930 3.930 3.944 -0.014 RESID 135 (K): C 178.986 178.986 178.164 0.822 RESID 135 (K): CA 59.270 59.270 58.976 0.294 RESID 135 (K): CB 32.470 32.470 32.281 0.189 RESID 135 (K): H 8.258 8.258 8.068 0.190 RESID 136 (A): N 118.350 118.350 119.480 -1.130 RESID 136 (A): HA 4.202 4.202 4.069 0.133 RESID 136 (A): C 178.653 178.653 177.266 1.387 RESID 136 (A): CA 54.480 54.480 54.174 0.306 RESID 136 (A): CB 18.841 18.841 19.465 -0.625 RESID 136 (A): H 7.538 7.538 7.800 -0.262 RESID 137 (T): N 101.770 101.770 106.224 -4.454 RESID 137 (T): HA 4.274 4.274 4.454 -0.180 RESID 137 (T): C 172.932 172.932 174.426 -1.494 RESID 137 (T): CA 61.990 61.990 61.416 0.574 RESID 137 (T): CB 71.200 71.200 70.718 0.482 RESID 137 (T): H 7.777 7.777 7.780 -0.003 RESID 138 (H): N 113.660 113.660 117.392 -3.732 RESID 138 (H): HA 3.959 3.959 4.238 -0.279 RESID 138 (H): C 173.700 173.700 174.039 -0.339 RESID 138 (H): CA 56.330 56.330 57.642 -1.312 RESID 138 (H): CB 25.410 25.410 26.336 -0.926 RESID 138 (H): H 7.567 7.567 8.090 -0.523 RESID 139 (L): N 120.070 120.070 119.688 0.382 RESID 139 (L): HA 4.843 4.843 4.883 -0.040 RESID 139 (L): C 174.376 174.376 175.506 -1.130 RESID 139 (L): CA 51.870 51.870 51.767 0.103 RESID 139 (L): CB 44.750 44.750 42.770 1.980 RESID 139 (L): H 7.513 7.513 7.429 0.084 RESID 140 (P): HA 4.391 4.391 4.511 -0.120 RESID 140 (P): C 177.985 177.985 177.362 0.623 RESID 140 (P): CA 62.390 62.390 62.485 -0.095 RESID 140 (P): CB 32.070 32.070 32.532 -0.462 RESID 141 (K): N 123.930 123.930 121.239 2.691 RESID 141 (K): HA 3.819 3.819 3.950 -0.131 RESID 141 (K): C 178.083 178.083 178.192 -0.109 RESID 141 (K): CA 60.830 60.830 59.583 1.247 RESID 141 (K): CB 31.890 31.890 32.427 -0.537 RESID 141 (K): H 8.950 8.950 8.589 0.361 RESID 142 (D): N 114.510 114.510 115.625 -1.115 RESID 142 (D): HA 4.495 4.495 4.543 -0.048 RESID 142 (D): C 176.656 176.656 176.668 -0.012 RESID 142 (D): CA 55.590 55.590 55.830 -0.240 RESID 142 (D): CB 39.740 39.740 40.817 -1.077 RESID 142 (D): H 8.491 8.491 8.206 0.285 RESID 143 (N): N 116.400 116.400 115.258 1.142 RESID 143 (N): HA 5.066 5.066 4.860 0.206 RESID 143 (N): C 175.954 175.954 176.290 -0.336 RESID 143 (N): CA 53.220 53.220 53.251 -0.030 RESID 143 (N): CB 40.950 40.950 40.789 0.161 RESID 143 (N): H 8.191 8.191 8.001 0.190 RESID 144 (V): N 120.490 120.490 122.853 -2.363 RESID 144 (V): HA 3.323 3.323 3.651 -0.328 RESID 144 (V): C 176.423 176.423 176.145 0.278 RESID 144 (V): CA 66.990 66.990 65.552 1.438 RESID 144 (V): CB 31.440 31.440 31.441 -0.001 RESID 144 (V): H 7.472 7.472 7.764 -0.292 RESID 145 (E): N 122.340 122.340 118.598 3.742 RESID 145 (E): HA 3.261 3.261 3.710 -0.449 RESID 145 (E): C 177.853 177.853 178.421 -0.568 RESID 145 (E): CA 60.830 60.830 59.225 1.605 RESID 145 (E): CB 28.810 28.810 28.023 0.787 RESID 145 (E): H 9.141 9.141 8.474 0.667 RESID 146 (H): N 116.970 116.970 118.734 -1.764 RESID 146 (H): HA 4.174 4.174 4.269 -0.096 RESID 146 (H): C 177.947 177.947 177.375 0.572 RESID 146 (H): CA 59.540 59.540 59.590 -0.050 RESID 146 (H): CB 30.450 30.450 30.076 0.374 RESID 146 (H): H 8.162 8.162 7.920 0.242 RESID 147 (L): N 120.670 120.670 120.811 -0.141 RESID 147 (L): HA 3.960 3.960 4.140 -0.180 RESID 147 (L): C 178.427 178.427 178.521 -0.094 RESID 147 (L): CA 58.270 58.270 57.694 0.576 RESID 147 (L): CB 41.736 41.736 41.673 0.063 RESID 147 (L): H 7.336 7.336 7.639 -0.303 RESID 148 (V): N 118.060 118.060 116.394 1.666 RESID 148 (V): HA 3.223 3.223 3.596 -0.373 RESID 148 (V): C 177.801 177.801 178.081 -0.280 RESID 148 (V): CA 66.961 66.961 65.794 1.167 RESID 148 (V): CB 31.010 31.010 30.589 0.421 RESID 148 (V): H 8.172 8.172 7.363 0.809 RESID 149 (M): N 117.770 117.770 119.799 -2.029 RESID 149 (M): HA 4.123 4.123 4.037 0.086 RESID 149 (M): C 179.823 179.823 178.562 1.261 RESID 149 (M): CA 58.630 58.630 59.380 -0.750 RESID 149 (M): CB 31.496 31.496 31.859 -0.363 RESID 149 (M): H 8.585 8.585 8.665 -0.080 RESID 150 (R): N 121.900 121.900 119.914 1.986 RESID 150 (R): HA 4.094 4.094 4.037 0.057 RESID 150 (R): C 177.928 177.928 178.304 -0.376 RESID 150 (R): CA 58.150 58.150 59.073 -0.923 RESID 150 (R): CB 28.750 28.750 29.713 -0.963 RESID 150 (R): H 8.160 8.160 7.971 0.189 RESID 151 (A): N 121.710 121.710 122.202 -0.492 RESID 151 (A): HA 3.798 3.798 3.982 -0.184 RESID 151 (A): C 179.518 179.518 179.478 0.040 RESID 151 (A): CA 55.740 55.740 55.133 0.608 RESID 151 (A): CB 17.890 17.890 18.310 -0.420 RESID 151 (A): H 8.165 8.165 7.535 0.629 RESID 152 (I): N 118.590 118.590 118.263 0.327 RESID 152 (I): HA 4.382 4.382 3.928 0.454 RESID 152 (I): C 181.439 181.439 178.422 3.017 RESID 152 (I): CA 64.560 64.560 64.660 -0.100 RESID 152 (I): CB 38.700 38.700 37.998 0.702 RESID 152 (I): H 8.331 8.331 8.115 0.216 RESID 153 (S): N 120.250 120.250 115.169 5.081 RESID 153 (S): HA 4.279 4.279 4.235 0.044 RESID 153 (S): C 176.745 176.745 176.075 0.670 RESID 153 (S): CA 62.040 62.040 61.487 0.553 RESID 153 (S): CB 62.930 62.930 63.133 -0.203 RESID 153 (S): H 8.756 8.756 7.895 0.861 RESID 154 (L): N 119.480 119.480 117.649 1.831 RESID 154 (L): HA 4.345 4.345 4.202 0.143 RESID 154 (L): C 177.351 177.351 177.588 -0.237 RESID 154 (L): CA 55.455 55.455 56.026 -0.570 RESID 154 (L): CB 44.000 44.000 42.264 1.736 RESID 154 (L): H 8.129 8.129 8.086 0.043 RESID 155 (G): N 106.990 106.990 105.451 1.539 RESID 155 (G): C 174.867 174.867 175.261 -0.394 RESID 155 (G): CA 45.800 45.800 45.708 0.092 RESID 155 (G): H 8.023 8.023 7.619 0.404 RESID 156 (L): N 116.510 116.510 119.405 -2.895 RESID 156 (L): HA 4.260 4.260 4.050 0.210 RESID 156 (L): C 175.387 175.387 176.190 -0.803 RESID 156 (L): CA 55.930 55.930 57.209 -1.278 RESID 156 (L): CB 43.220 43.220 42.709 0.511 RESID 156 (L): H 8.101 8.101 7.778 0.323 RESID 157 (L): N 112.790 112.790 110.120 2.670 RESID 157 (L): HA 5.000 5.000 4.997 0.003 RESID 157 (L): C 175.382 175.382 174.852 0.530 RESID 157 (L): CA 53.640 53.640 53.550 0.090 RESID 157 (L): CB 46.560 46.560 45.181 1.379 RESID 157 (L): H 7.194 7.194 7.278 -0.084 RESID 158 (K): N 121.010 121.010 119.874 1.136 RESID 158 (K): HA 4.795 4.795 4.785 0.010 RESID 158 (K): C 175.461 175.461 175.471 -0.010 RESID 158 (K): CA 56.060 56.060 55.711 0.349 RESID 158 (K): CB 36.190 36.190 34.218 1.972 RESID 158 (K): H 9.056 9.056 8.819 0.237 RESID 159 (G): N 109.800 109.800 111.180 -1.380 RESID 159 (G): C 170.992 170.992 173.015 -2.023 RESID 159 (G): CA 46.140 46.140 44.972 1.167 RESID 159 (G): H 8.287 8.287 8.105 0.182 RESID 160 (S): N 112.940 112.940 114.734 -1.794 RESID 160 (S): HA 4.780 4.780 4.727 0.053 RESID 160 (S): C 172.525 172.525 173.315 -0.790 RESID 160 (S): CA 56.840 56.840 57.442 -0.602 RESID 160 (S): CB 65.660 65.660 66.090 -0.430 RESID 160 (S): H 8.847 8.847 8.821 0.026 RESID 161 (I): N 123.020 123.020 123.652 -0.632 RESID 161 (I): HA 4.406 4.406 4.083 0.323 RESID 161 (I): C 174.457 174.457 176.221 -1.764 RESID 161 (I): CA 61.419 61.419 61.321 0.098 RESID 161 (I): CB 40.228 40.228 38.529 1.699 RESID 161 (I): H 8.867 8.867 8.685 0.182 RESID 162 (D): N 128.130 128.130 127.249 0.881 RESID 162 (D): HA 4.916 4.916 4.932 -0.016 RESID 162 (D): C 176.575 176.575 176.447 0.128 RESID 162 (D): CA 51.740 51.740 52.509 -0.769 RESID 162 (D): CB 41.140 41.140 40.608 0.532 RESID 162 (D): H 8.955 8.955 8.707 0.248 RESID 163 (Q): N 123.480 123.480 122.355 1.125 RESID 163 (Q): HA 3.853 3.853 4.015 -0.162 RESID 163 (Q): C 177.627 177.627 177.733 -0.106 RESID 163 (Q): CA 59.210 59.210 59.205 0.005 RESID 163 (Q): CB 28.920 28.920 28.754 0.166 RESID 163 (Q): H 8.982 8.982 8.564 0.418 RESID 164 (V): N 119.220 119.220 118.559 0.661 RESID 164 (V): HA 3.683 3.683 3.824 -0.141 RESID 164 (V): C 177.519 177.519 176.357 1.162 RESID 164 (V): CA 65.770 65.770 64.429 1.341 RESID 164 (V): CB 31.930 31.930 31.495 0.435 RESID 164 (V): H 7.974 7.974 8.339 -0.365 RESID 165 (N): N 114.430 114.430 114.877 -0.447 RESID 165 (N): HA 4.601 4.601 4.795 -0.194 RESID 165 (N): C 172.795 172.795 173.964 -1.169 RESID 165 (N): CA 52.900 52.900 52.890 0.010 RESID 165 (N): CB 38.830 38.830 39.467 -0.637 RESID 165 (N): H 7.502 7.502 7.571 -0.069 RESID 166 (E): N 116.970 116.970 115.422 1.548 RESID 166 (E): HA 2.014 2.014 2.623 -0.609 RESID 166 (E): C 174.562 174.562 173.886 0.676 RESID 166 (E): CA 56.228 56.228 56.882 -0.654 RESID 166 (E): CB 26.816 26.816 26.816 0.000 RESID 166 (E): H 7.268 7.268 7.716 -0.448 RESID 167 (L): N 117.360 117.360 115.921 1.439 RESID 167 (L): HA 4.998 4.998 5.125 -0.127 RESID 167 (L): C 175.659 175.659 175.773 -0.114 RESID 167 (L): CA 53.670 53.670 53.113 0.557 RESID 167 (L): CB 47.310 47.310 46.370 0.940 RESID 167 (L): H 7.699 7.699 7.558 0.141 RESID 168 (V): N 125.350 125.350 117.708 7.642 RESID 168 (V): HA 4.839 4.839 4.762 0.077 RESID 168 (V): C 174.792 174.792 174.734 0.058 RESID 168 (V): CA 61.130 61.130 60.880 0.251 RESID 168 (V): CB 34.349 34.349 36.409 -2.060 RESID 168 (V): H 9.445 9.445 8.979 0.466 RESID 169 (T): N 123.020 123.020 122.127 0.893 RESID 169 (T): HA 4.869 4.869 4.956 -0.087 RESID 169 (T): C 173.876 173.876 173.507 0.369 RESID 169 (T): CA 61.580 61.580 61.934 -0.354 RESID 169 (T): CB 69.750 69.750 69.785 -0.035 RESID 169 (T): H 8.824 8.824 9.103 -0.279 RESID 170 (I): N 126.700 126.700 127.549 -0.849 RESID 170 (I): HA 4.542 4.542 4.292 0.250 RESID 170 (I): C 175.672 175.672 174.931 0.741 RESID 170 (I): CA 60.330 60.330 60.776 -0.446 RESID 170 (I): CB 39.610 39.610 39.509 0.101 RESID 170 (I): H 8.911 8.911 8.196 0.715 RESID 171 (S): N 122.780 122.780 120.843 1.937 RESID 171 (S): HA 4.670 4.670 4.826 -0.156 RESID 171 (S): C 174.700 174.700 173.547 1.153 RESID 171 (S): CA 58.280 58.280 59.089 -0.809 RESID 171 (S): CB 64.560 64.560 65.533 -0.973 RESID 171 (S): H 9.242 9.242 9.154 0.088 RESID 172 (W): N 123.970 123.970 120.327 3.643 RESID 172 (W): HA 4.635 4.635 4.996 -0.361 RESID 172 (W): C 172.618 172.618 173.532 -0.914 RESID 172 (W): CA 58.910 58.910 57.934 0.976 RESID 172 (W): CB 31.650 31.650 33.155 -1.505 RESID 172 (W): H 7.929 7.929 7.694 0.235 RESID 173 (V): N 123.660 123.660 122.803 0.857 RESID 173 (V): HA 4.130 4.130 4.143 -0.013 RESID 173 (V): C 170.746 170.746 173.314 -2.568 RESID 173 (V): CA 59.100 59.100 59.114 -0.014 RESID 173 (V): CB 35.220 35.220 34.778 0.442 RESID 173 (V): H 6.764 6.764 7.590 -0.826 RESID 174 (Q): N 126.430 126.430 125.410 1.020 RESID 174 (Q): HA 3.606 3.606 3.965 -0.359 RESID 174 (Q): C 172.955 172.955 174.100 -1.145 RESID 174 (Q): CA 54.050 54.050 54.837 -0.787 RESID 174 (Q): CB 29.760 29.760 28.466 1.294 RESID 174 (Q): H 7.071 7.071 8.185 -1.114 RESID 175 (P): HA 3.861 3.861 4.146 -0.285 RESID 175 (P): C 175.955 175.955 176.193 -0.238 RESID 175 (P): CA 62.750 62.750 62.935 -0.186 RESID 175 (P): CB 32.400 32.400 32.422 -0.022 N HA C CA CB H RESID 4 (D): ----- ----- 0.026 1.977 -0.267 ----- RESID 5 (F): -1.680 -0.122 0.673 1.050 -0.455 -0.583 RESID 6 (N): -2.549 -0.279 -0.077 0.790 0.612 -0.464 RESID 7 (S): -3.131 0.116 1.399 -0.220 -0.596 -0.481 RESID 8 (F): -0.729 -0.273 0.808 1.828 -0.164 0.151 RESID 9 (Y): 0.501 -0.022 -0.661 0.519 0.192 -0.143 RESID 10 (Y): -2.509 0.109 3.161 0.772 -0.612 -0.309 RESID 11 (T): -1.335 0.374 ----- -0.399 1.102 1.153 RESID 12 (S): 3.087 -0.641 -0.261 1.337 -0.361 0.256 RESID 13 (L): 0.567 -0.143 1.720 1.205 -0.498 0.587 RESID 14 (L): -0.241 0.398 1.619 0.625 -0.056 -0.643 RESID 15 (Y): 3.040 0.133 -0.602 -0.190 -0.234 -0.091 RESID 16 (L): -0.019 0.001 -0.023 -0.355 0.387 0.584 RESID 17 (S): -0.437 0.225 -1.089 -0.201 0.502 0.152 RESID 18 (T): -1.135 0.218 0.100 -1.546 0.682 -0.369 RESID 19 (L): 0.944 -0.357 2.652 1.697 -3.034 -0.425 RESID 20 (E): 6.545 -0.240 1.068 1.341 -2.175 0.001 RESID 21 (P): ----- -0.025 -1.168 0.074 -0.002 ----- RESID 22 (S): -4.654 0.150 -0.526 -2.052 0.334 -0.657 RESID 23 (T): 6.510 -0.304 -1.212 1.059 -1.527 0.141 RESID 24 (S): 1.006 0.572 0.411 -2.244 1.093 0.002 RESID 25 (I): 2.420 0.048 1.046 2.190 -1.645 0.069 RESID 26 (T): 2.972 -0.205 0.289 0.515 1.419 0.412 RESID 27 (L): 1.839 0.037 0.424 0.593 -0.506 0.352 RESID 28 (A): -1.626 0.187 -1.561 0.307 -0.018 0.222 RESID 29 (E): 0.593 -0.084 0.623 0.332 0.600 -0.377 RESID 30 (R): 0.642 -0.081 -1.311 0.855 0.897 0.475 RESID 31 (Q): -1.341 -0.020 -0.578 -0.358 0.059 0.431 RESID 32 (Q): -0.775 -0.172 -1.039 -0.337 -0.202 -0.093 RESID 33 (L): -1.420 0.278 0.891 0.846 0.297 -0.656 RESID 34 (A): -1.269 -0.250 0.686 0.534 0.933 -0.311 RESID 35 (Y): 1.105 0.010 -0.722 0.814 0.377 0.079 RESID 36 (D): 0.875 0.130 1.610 0.232 -0.318 0.693 RESID 37 (L): 2.256 -0.063 -0.764 0.702 0.703 0.628 RESID 38 (S): 0.853 -0.456 -2.476 -2.757 0.778 -0.253 RESID 39 (I): -1.395 -0.199 -1.421 -1.216 -1.123 0.079 RESID 40 (S): -0.227 0.404 -1.828 0.650 -0.263 -0.573 RESID 41 (A): -2.230 -0.218 -1.437 -0.394 -0.103 -0.162 RESID 42 (L): -3.182 -0.620 1.169 1.221 0.054 -0.254 RESID 43 (L): -1.413 -0.022 -0.100 0.354 -0.605 -0.061 RESID 44 (G): 1.295 ----- 3.007 2.156 ----- 0.501 RESID 45 (D): 5.744 0.091 0.645 -0.936 -1.801 0.022 RESID 46 (K): 4.208 0.463 0.766 -0.469 0.498 1.105 RESID 47 (I): 0.881 0.109 -1.071 -1.377 -1.316 -1.076 RESID 48 (Y): -0.824 0.763 -0.646 -0.749 -0.500 -0.004 RESID 49 (N): -3.964 0.576 0.654 1.391 4.318 -0.926 RESID 50 (F): 3.778 0.798 -1.338 -4.208 0.892 1.426 RESID 51 (G): 1.795 ----- -0.237 1.403 ----- 0.283 RESID 52 (E): -1.084 -0.017 -0.344 0.233 0.103 0.259 RESID 53 (L): -1.628 0.026 -0.853 -0.122 0.817 0.070 RESID 54 (L): -2.331 -0.144 0.230 0.402 0.108 -0.076 RESID 55 (H): -1.873 0.193 -1.408 -1.123 -1.335 -0.016 RESID 56 (H): 5.197 -0.177 1.934 2.580 0.638 0.216 RESID 57 (P): ----- 0.227 1.349 0.090 0.760 ----- RESID 58 (I): 5.547 0.557 0.623 -1.516 0.601 4.156 RESID 59 (M): 3.949 0.162 0.100 -0.181 0.039 0.069 RESID 60 (E): -0.180 0.132 0.053 -1.059 1.053 -0.313 RESID 61 (T): -4.469 0.059 0.172 -0.184 0.562 -0.063 RESID 62 (I): -0.670 0.035 -0.628 0.279 0.865 -0.324 RESID 63 (V): -0.454 0.578 -1.003 -0.871 -0.325 -0.569 RESID 64 (N): 4.566 0.084 0.272 0.530 -1.036 0.719 RESID 65 (D): 1.384 -0.008 0.837 0.245 -0.459 -0.030 RESID 66 (S): ----- 0.107 0.919 0.899 -0.073 -1.832 RESID 67 (N): 2.290 0.134 0.208 -0.366 -0.599 0.743 RESID 68 (Y): -0.718 0.611 0.382 0.941 0.357 0.209 RESID 69 (D): 0.401 0.064 0.699 0.355 -0.675 -0.623 RESID 70 (W): 0.213 -0.369 -1.600 -0.292 -0.908 0.510 RESID 71 (L): 2.533 -0.721 0.094 0.208 0.400 -0.358 RESID 72 (F): -2.286 -0.155 1.768 0.758 0.013 -1.409 RESID 73 (Q): -0.419 0.403 1.037 0.234 -0.400 0.118 RESID 74 (L): -0.144 0.040 -0.447 0.788 0.407 0.261 RESID 75 (L): -1.450 0.080 1.038 -0.123 1.296 -0.540 RESID 76 (N): 0.099 0.161 -0.703 0.787 1.104 0.076 RESID 77 (A): -0.158 0.115 -0.043 0.803 -1.051 0.250 RESID 78 (L): -1.726 -0.083 -1.588 1.165 -0.136 -0.286 RESID 79 (T): 1.073 -0.355 1.085 1.322 0.066 -0.411 RESID 80 (V): -1.072 -0.098 0.733 -0.434 -1.452 0.664 RESID 81 (G): 2.483 ----- -0.249 1.621 ----- -0.274 RESID 82 (D): -1.055 0.030 -0.255 -0.167 0.499 0.381 RESID 83 (F): 0.016 -0.267 0.415 0.357 0.060 -0.067 RESID 84 (D): 0.134 0.018 0.303 -0.037 -0.342 0.183 RESID 85 (K): 2.156 0.012 -0.357 -0.836 0.059 -0.413 RESID 86 (F): -2.477 -0.173 -1.070 0.662 1.342 -0.507 RESID 87 (D): -1.305 0.121 0.008 0.134 1.273 -0.200 RESID 88 (S): -2.927 -0.056 0.892 -0.464 -0.267 -0.164 RESID 89 (L): 1.810 0.021 1.720 0.323 1.215 0.625 RESID 90 (I): -0.899 0.118 -1.398 -1.519 -0.362 0.044 RESID 91 (K): 0.497 -0.057 0.855 0.460 0.506 -0.555 RESID 92 (V): -2.694 -0.075 0.128 -0.386 0.149 -0.227 RESID 93 (Q): -2.115 0.045 -0.161 -0.398 0.249 -0.478 RESID 94 (I): -1.830 -0.078 -2.531 1.257 0.297 0.898 RESID 95 (S): -4.080 0.022 -0.958 -1.160 0.212 -0.976 RESID 96 (K): 0.569 0.167 -0.168 -0.500 0.821 -0.361 RESID 97 (I): -0.179 0.043 -0.387 -0.419 -2.411 0.357 RESID 98 (P): ----- -0.003 0.588 0.460 0.233 ----- RESID 99 (I): -2.981 0.444 -0.628 0.201 0.376 0.472 RESID 100 (L): -1.254 0.392 -0.749 -0.983 1.079 -0.161 RESID 101 (A): 0.357 -0.004 1.639 0.517 -0.184 -0.285 RESID 102 (Q): -0.801 -0.137 -0.450 -0.260 -0.722 0.506 RESID 103 (H): 3.092 0.040 0.939 2.035 1.192 -0.340 RESID 104 (E): 0.357 -0.078 0.446 0.963 0.223 -0.464 RESID 105 (S): -1.907 -0.051 0.737 1.027 -0.779 0.306 RESID 106 (F): -0.173 0.030 1.184 0.014 -0.178 0.506 RESID 107 (L): 1.311 0.130 -0.804 -0.072 0.728 0.189 RESID 108 (R): -1.031 0.002 -0.385 -0.026 -0.687 -0.166 RESID 109 (Q): -0.412 0.049 ----- 0.181 0.913 -0.155 RESID 110 (K): 0.938 0.059 -0.590 3.285 -1.649 0.496 RESID 111 (I): -4.647 0.266 0.672 0.628 -0.467 -0.443 RESID 112 (C): 5.220 -0.222 -1.032 1.778 -0.438 0.213 RESID 113 (L): -0.751 0.099 -0.240 0.281 0.853 -0.061 RESID 114 (M): -1.480 0.035 0.695 0.662 0.431 0.207 RESID 115 (T): -1.729 0.098 0.916 -0.668 0.172 -0.014 RESID 116 (L): 1.883 -0.207 -1.032 0.956 0.474 0.072 RESID 117 (I): -5.071 0.219 -0.027 -1.225 -0.974 -0.366 RESID 118 (E): 1.495 0.193 -0.625 0.108 0.092 -0.354 RESID 119 (T): -2.487 -0.100 -1.520 0.295 0.474 -0.123 RESID 120 (V): -3.378 0.008 0.309 -0.596 0.327 -0.313 RESID 121 (F): -2.903 0.053 0.769 -0.129 0.926 -0.166 RESID 122 (V): -1.108 0.117 0.934 0.228 -0.087 0.403 RESID 123 (K): -0.297 0.060 0.542 0.793 -0.077 -0.094 RESID 124 (N): 0.318 0.039 -0.635 0.149 -0.095 0.042 RESID 125 (I): -0.593 -0.036 0.596 0.532 1.396 -0.507 RESID 126 (R): 2.609 0.043 0.007 -0.562 -1.031 0.133 RESID 127 (M): 1.618 0.295 0.290 0.544 -0.100 -0.128 RESID 128 (L): 1.054 -0.074 0.568 0.272 -1.234 -0.148 RESID 129 (S): 4.151 0.248 0.847 -0.454 0.765 1.334 RESID 130 (F): -2.744 0.350 1.628 -1.899 -1.584 -0.753 RESID 131 (E): 2.977 0.138 -0.208 0.073 0.729 0.130 RESID 132 (D): 0.406 -0.106 1.681 1.015 -0.144 0.669 RESID 133 (I): -0.225 0.001 0.828 0.519 -0.265 -0.174 RESID 134 (S): 2.775 -0.108 0.392 -0.872 0.438 0.278 RESID 135 (K): -2.225 -0.014 0.822 0.294 0.189 0.190 RESID 136 (A): -1.130 0.133 1.387 0.306 -0.625 -0.262 RESID 137 (T): -4.454 -0.180 -1.494 0.574 0.482 -0.003 RESID 138 (H): -3.732 -0.279 -0.339 -1.312 -0.926 -0.523 RESID 139 (L): 0.382 -0.040 -1.130 0.103 1.980 0.084 RESID 140 (P): ----- -0.120 0.623 -0.095 -0.462 ----- RESID 141 (K): 2.691 -0.131 -0.109 1.247 -0.537 0.361 RESID 142 (D): -1.115 -0.048 -0.012 -0.240 -1.077 0.285 RESID 143 (N): 1.142 0.206 -0.336 -0.030 0.161 0.190 RESID 144 (V): -2.363 -0.328 0.278 1.438 -0.001 -0.292 RESID 145 (E): 3.742 -0.449 -0.568 1.605 0.787 0.667 RESID 146 (H): -1.764 -0.096 0.572 -0.050 0.374 0.242 RESID 147 (L): -0.141 -0.180 -0.094 0.576 0.063 -0.303 RESID 148 (V): 1.666 -0.373 -0.280 1.167 0.421 0.809 RESID 149 (M): -2.029 0.086 1.261 -0.750 -0.363 -0.080 RESID 150 (R): 1.986 0.057 -0.376 -0.923 -0.963 0.189 RESID 151 (A): -0.492 -0.184 0.040 0.608 -0.420 0.629 RESID 152 (I): 0.327 0.454 3.017 -0.100 0.702 0.216 RESID 153 (S): 5.081 0.044 0.670 0.553 -0.203 0.861 RESID 154 (L): 1.831 0.143 -0.237 -0.570 1.736 0.043 RESID 155 (G): 1.539 ----- -0.394 0.092 ----- 0.404 RESID 156 (L): -2.895 0.210 -0.803 -1.278 0.511 0.323 RESID 157 (L): 2.670 0.003 0.530 0.090 1.379 -0.084 RESID 158 (K): 1.136 0.010 -0.010 0.349 1.972 0.237 RESID 159 (G): -1.380 ----- -2.023 1.167 ----- 0.182 RESID 160 (S): -1.794 0.053 -0.790 -0.602 -0.430 0.026 RESID 161 (I): -0.632 0.323 -1.764 0.098 1.699 0.182 RESID 162 (D): 0.881 -0.016 0.128 -0.769 0.532 0.248 RESID 163 (Q): 1.125 -0.162 -0.106 0.005 0.166 0.418 RESID 164 (V): 0.661 -0.141 1.162 1.341 0.435 -0.365 RESID 165 (N): -0.447 -0.194 -1.169 0.010 -0.637 -0.069 RESID 166 (E): 1.548 -0.609 0.676 -0.654 0.000 -0.448 RESID 167 (L): 1.439 -0.127 -0.114 0.557 0.940 0.141 RESID 168 (V): 7.642 0.077 0.058 0.251 -2.060 0.466 RESID 169 (T): 0.893 -0.087 0.369 -0.354 -0.035 -0.279 RESID 170 (I): -0.849 0.250 0.741 -0.446 0.101 0.715 RESID 171 (S): 1.937 -0.156 1.153 -0.809 -0.973 0.088 RESID 172 (W): 3.643 -0.361 -0.914 0.976 -1.505 0.235 RESID 173 (V): 0.857 -0.013 -2.568 -0.014 0.442 -0.826 RESID 174 (Q): 1.020 -0.359 -1.145 -0.787 1.294 -1.114 RESID 175 (P): ----- -0.285 -0.238 -0.186 -0.022 ----- DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 165 Average Difference: -0.140 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 177 Average Difference: -0.020 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 170 Average Difference: -0.057 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 173 Average Difference: -0.165 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 168 Average Difference: -0.062 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 166 Average Difference: -0.031 +/- 0.578 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.208 -0.068 RESID 2 (K): CA 56.090 56.090 56.245 -0.155 RESID 2 (K): CB 32.930 32.930 32.908 0.022 RESID 4 (D): C 176.140 176.140 177.532 -1.392 RESID 4 (D): CA 55.530 55.530 54.230 1.300 RESID 4 (D): CB 41.980 41.980 42.117 -0.137 RESID 5 (F): N 122.270 122.270 121.753 0.517 RESID 5 (F): HA 4.179 4.179 4.306 -0.127 RESID 5 (F): C 177.706 177.706 177.460 0.246 RESID 5 (F): CA 61.880 61.880 61.603 0.277 RESID 5 (F): CB 38.900 38.900 39.052 -0.152 RESID 5 (F): H 7.853 7.853 8.685 -0.832 RESID 6 (N): N 114.920 114.920 118.909 -3.989 RESID 6 (N): HA 4.401 4.401 4.572 -0.171 RESID 6 (N): C 176.990 176.990 177.971 -0.981 RESID 6 (N): CA 56.470 56.470 57.038 -0.568 RESID 6 (N): CB 39.223 39.223 38.333 0.890 RESID 6 (N): H 8.051 8.051 9.011 -0.960 RESID 7 (S): N 112.970 112.970 117.940 -4.970 RESID 7 (S): HA 4.435 4.435 4.306 0.129 RESID 7 (S): C 177.780 177.780 176.798 0.982 RESID 7 (S): CA 61.440 61.440 61.658 -0.218 RESID 7 (S): CB 62.770 62.770 63.193 -0.423 RESID 7 (S): H 8.041 8.041 8.109 -0.068 RESID 8 (F): N 123.560 123.560 123.609 -0.049 RESID 8 (F): HA 4.067 4.067 4.254 -0.187 RESID 8 (F): C 177.959 177.959 177.316 0.643 RESID 8 (F): CA 62.110 62.110 61.791 0.319 RESID 8 (F): CB 38.966 38.966 39.190 -0.224 RESID 8 (F): H 8.364 8.364 8.536 -0.172 RESID 9 (Y): N 122.550 122.550 121.367 1.183 RESID 9 (Y): HA 4.000 4.000 4.060 -0.060 RESID 9 (Y): C 176.360 176.360 176.856 -0.496 RESID 9 (Y): CA 62.010 62.010 62.243 -0.233 RESID 9 (Y): CB 38.200 38.200 38.455 -0.255 RESID 9 (Y): H 8.230 8.230 8.955 -0.725 RESID 10 (Y): N 115.490 115.490 119.483 -3.993 RESID 10 (Y): HA 4.106 4.106 4.127 -0.021 RESID 10 (Y): C 180.280 180.280 177.608 2.672 RESID 10 (Y): CA 62.520 62.520 61.765 0.755 RESID 10 (Y): CB 37.930 37.930 38.856 -0.926 RESID 10 (Y): H 7.958 7.958 8.723 -0.765 RESID 11 (T): N 115.140 115.140 117.035 -1.895 RESID 11 (T): HA 3.934 3.934 3.671 0.263 RESID 11 (T): CA 66.560 66.560 66.972 -0.411 RESID 11 (T): CB 68.750 68.750 68.269 0.481 RESID 11 (T): H 8.806 8.806 8.671 0.136 RESID 12 (S): N 120.384 120.384 118.509 1.875 RESID 12 (S): HA 3.346 3.346 4.186 -0.840 RESID 12 (S): C 175.891 175.891 176.284 -0.393 RESID 12 (S): CA 62.740 62.740 62.685 0.055 RESID 12 (S): CB 62.580 62.580 62.850 -0.270 RESID 12 (S): H 8.151 8.151 8.098 0.052 RESID 13 (L): N 121.640 121.640 121.958 -0.318 RESID 13 (L): HA 3.801 3.801 3.890 -0.089 RESID 13 (L): C 180.374 180.374 178.565 1.809 RESID 13 (L): CA 58.350 58.350 57.697 0.652 RESID 13 (L): CB 41.410 41.410 41.485 -0.075 RESID 13 (L): H 7.893 7.893 8.002 -0.109 RESID 14 (L): N 120.470 120.470 120.597 -0.127 RESID 14 (L): HA 4.161 4.161 3.692 0.469 RESID 14 (L): C 179.880 179.880 178.190 1.690 RESID 14 (L): CA 58.000 58.000 58.051 -0.051 RESID 14 (L): CB 41.550 41.550 41.626 -0.076 RESID 14 (L): H 7.528 7.528 8.156 -0.628 RESID 15 (Y): N 122.257 122.257 120.312 1.945 RESID 15 (Y): HA 4.265 4.265 4.164 0.101 RESID 15 (Y): C 177.033 177.033 178.069 -1.036 RESID 15 (Y): CA 60.730 60.730 61.175 -0.445 RESID 15 (Y): CB 38.100 38.100 38.600 -0.500 RESID 15 (Y): H 8.135 8.135 8.366 -0.231 RESID 16 (L): N 118.440 118.440 118.043 0.397 RESID 16 (L): HA 3.805 3.805 3.923 -0.118 RESID 16 (L): C 179.055 179.055 178.974 0.081 RESID 16 (L): CA 57.213 57.213 57.744 -0.531 RESID 16 (L): CB 42.065 42.065 41.390 0.675 RESID 16 (L): H 8.452 8.452 7.842 0.610 RESID 17 (S): N 114.450 114.450 117.552 -3.102 RESID 17 (S): HA 4.430 4.430 4.232 0.198 RESID 17 (S): C 175.197 175.197 176.231 -1.034 RESID 17 (S): CA 61.040 61.040 61.658 -0.618 RESID 17 (S): CB 63.460 63.460 63.043 0.417 RESID 17 (S): H 7.848 7.848 8.393 -0.545 RESID 18 (T): N 110.850 110.850 113.102 -2.252 RESID 18 (T): HA 4.452 4.452 4.183 0.269 RESID 18 (T): C 174.439 174.439 174.775 -0.336 RESID 18 (T): CA 61.421 61.421 62.042 -0.621 RESID 18 (T): CB 69.940 69.940 69.114 0.826 RESID 18 (T): H 7.505 7.505 7.869 -0.364 RESID 19 (L): N 123.180 123.180 123.334 -0.154 RESID 19 (L): HA 4.160 4.160 3.992 0.168 RESID 19 (L): C 176.926 176.926 176.644 0.282 RESID 19 (L): CA 55.290 55.290 55.473 -0.183 RESID 19 (L): CB 42.448 42.448 42.474 -0.026 RESID 19 (L): H 7.095 7.095 7.090 0.005 RESID 20 (E): N 125.330 125.330 124.485 0.845 RESID 20 (E): HA 4.608 4.608 4.402 0.206 RESID 20 (E): C 175.915 175.915 176.438 -0.523 RESID 20 (E): CA 54.773 54.773 55.020 -0.247 RESID 20 (E): CB 29.590 29.590 29.436 0.154 RESID 20 (E): H 8.535 8.535 8.386 0.149 RESID 21 (P): HA 4.333 4.333 4.250 0.083 RESID 21 (P): C 177.196 177.196 176.952 0.244 RESID 21 (P): CA 64.780 64.780 64.871 -0.091 RESID 21 (P): CB 31.850 31.850 31.707 0.143 RESID 22 (S): N 111.220 111.220 111.269 -0.049 RESID 22 (S): HA 4.398 4.398 4.288 0.110 RESID 22 (S): C 175.056 175.056 174.323 0.733 RESID 22 (S): CA 58.530 58.530 59.078 -0.548 RESID 22 (S): CB 63.500 63.500 63.063 0.437 RESID 22 (S): H 7.967 7.967 7.939 0.028 RESID 23 (T): N 117.440 117.440 112.823 4.617 RESID 23 (T): HA 4.279 4.279 3.857 0.422 RESID 23 (T): C 174.573 174.573 175.546 -0.973 RESID 23 (T): CA 62.920 62.920 63.278 -0.358 RESID 23 (T): CB 69.260 69.260 67.180 2.080 RESID 23 (T): H 7.936 7.936 8.043 -0.107 RESID 24 (S): N 119.820 119.820 114.428 5.392 RESID 24 (S): HA 4.485 4.485 4.160 0.325 RESID 24 (S): C 174.082 174.082 174.952 -0.870 RESID 24 (S): CA 58.600 58.600 59.967 -1.367 RESID 24 (S): CB 63.430 63.430 62.947 0.483 RESID 24 (S): H 8.438 8.438 8.589 -0.151 RESID 25 (I): N 123.140 123.140 120.656 2.484 RESID 25 (I): HA 4.479 4.479 4.131 0.348 RESID 25 (I): C 176.472 176.472 177.192 -0.720 RESID 25 (I): CA 61.010 61.010 62.015 -1.005 RESID 25 (I): CB 39.460 39.460 38.771 0.689 RESID 25 (I): H 7.870 7.870 7.584 0.286 RESID 26 (T): N 118.120 118.120 116.829 1.291 RESID 26 (T): HA 4.394 4.394 4.618 -0.224 RESID 26 (T): C 175.540 175.540 175.436 0.104 RESID 26 (T): CA 61.890 61.890 60.283 1.607 RESID 26 (T): CB 71.320 71.320 71.177 0.144 RESID 26 (T): H 8.649 8.649 8.391 0.258 RESID 27 (L): N 123.130 123.130 121.651 1.479 RESID 27 (L): HA 4.089 4.089 4.094 -0.005 RESID 27 (L): C 178.653 178.653 178.241 0.412 RESID 27 (L): CA 58.760 58.760 57.991 0.769 RESID 27 (L): CB 41.180 41.180 41.419 -0.239 RESID 27 (L): H 8.766 8.766 8.553 0.213 RESID 28 (A): N 119.510 119.510 121.078 -1.568 RESID 28 (A): HA 4.263 4.263 4.016 0.247 RESID 28 (A): C 178.218 178.218 179.829 -1.611 RESID 28 (A): CA 55.320 55.320 54.948 0.372 RESID 28 (A): CB 18.120 18.120 18.072 0.048 RESID 28 (A): H 8.546 8.546 8.284 0.262 RESID 29 (E): N 118.210 118.210 118.329 -0.119 RESID 29 (E): HA 4.081 4.081 4.025 0.056 RESID 29 (E): C 179.929 179.929 179.330 0.599 RESID 29 (E): CA 59.300 59.300 59.510 -0.210 RESID 29 (E): CB 30.076 30.076 29.603 0.473 RESID 29 (E): H 7.719 7.719 8.112 -0.393 RESID 30 (R): N 121.350 121.350 119.864 1.486 RESID 30 (R): HA 3.959 3.959 4.032 -0.073 RESID 30 (R): C 177.538 177.538 178.959 -1.421 RESID 30 (R): CA 60.645 60.645 59.665 0.980 RESID 30 (R): CB 31.000 31.000 30.055 0.945 RESID 30 (R): H 8.410 8.410 8.201 0.209 RESID 31 (Q): N 117.670 117.670 119.346 -1.676 RESID 31 (Q): HA 3.952 3.952 4.088 -0.136 RESID 31 (Q): C 178.220 178.220 178.927 -0.707 RESID 31 (Q): CA 58.955 58.955 59.331 -0.376 RESID 31 (Q): CB 28.630 28.630 28.648 -0.017 RESID 31 (Q): H 8.742 8.742 8.430 0.312 RESID 32 (Q): N 117.910 117.910 118.836 -0.926 RESID 32 (Q): HA 3.987 3.987 4.229 -0.242 RESID 32 (Q): C 177.712 177.712 178.749 -1.037 RESID 32 (Q): CA 58.330 58.330 58.214 0.116 RESID 32 (Q): CB 28.320 28.320 28.310 0.010 RESID 32 (Q): H 7.732 7.732 7.834 -0.102 RESID 33 (L): N 119.680 119.680 121.767 -2.087 RESID 33 (L): HA 4.404 4.404 4.045 0.359 RESID 33 (L): C 178.876 178.876 177.816 1.060 RESID 33 (L): CA 58.050 58.050 57.475 0.575 RESID 33 (L): CB 41.800 41.800 41.425 0.375 RESID 33 (L): H 7.846 7.846 8.515 -0.669 RESID 34 (A): N 121.660 121.660 122.082 -0.422 RESID 34 (A): HA 3.741 3.741 3.930 -0.189 RESID 34 (A): C 180.025 180.025 179.156 0.869 RESID 34 (A): CA 55.670 55.670 55.282 0.388 RESID 34 (A): CB 18.940 18.940 18.058 0.882 RESID 34 (A): H 8.308 8.308 8.549 -0.241 RESID 35 (Y): N 120.860 120.860 119.423 1.437 RESID 35 (Y): HA 3.758 3.758 3.652 0.106 RESID 35 (Y): C 176.384 176.384 177.040 -0.656 RESID 35 (Y): CA 62.020 62.020 61.626 0.394 RESID 35 (Y): CB 38.460 38.460 37.581 0.878 RESID 35 (Y): H 8.457 8.457 8.264 0.193 RESID 36 (D): N 120.570 120.570 119.254 1.316 RESID 36 (D): HA 4.235 4.235 3.893 0.342 RESID 36 (D): C 180.544 180.544 178.481 2.063 RESID 36 (D): CA 57.940 57.940 57.176 0.764 RESID 36 (D): CB 40.470 40.470 40.767 -0.297 RESID 36 (D): H 9.072 9.072 8.212 0.860 RESID 37 (L): N 123.000 123.000 121.081 1.919 RESID 37 (L): HA 4.146 4.146 4.091 0.055 RESID 37 (L): C 178.743 178.743 178.326 0.417 RESID 37 (L): CA 58.614 58.614 58.490 0.124 RESID 37 (L): CB 42.810 42.810 41.947 0.863 RESID 37 (L): H 9.068 9.068 8.391 0.677 RESID 38 (S): N 116.650 116.650 115.603 1.047 RESID 38 (S): HA 3.680 3.680 4.097 -0.417 RESID 38 (S): C 174.113 174.113 176.757 -2.644 RESID 38 (S): CA 59.430 59.430 62.341 -2.911 RESID 38 (S): CB 63.559 63.559 62.765 0.794 RESID 38 (S): H 7.824 7.824 7.921 -0.097 RESID 39 (I): N 121.198 121.198 122.194 -0.996 RESID 39 (I): HA 3.405 3.405 3.492 -0.087 RESID 39 (I): C 176.113 176.113 177.639 -1.526 RESID 39 (I): CA 62.360 62.360 63.603 -1.243 RESID 39 (I): CB 35.348 35.348 36.532 -1.184 RESID 39 (I): H 8.313 8.313 8.289 0.024 RESID 40 (S): N 115.537 115.537 115.890 -0.353 RESID 40 (S): HA 4.534 4.534 4.132 0.402 RESID 40 (S): C 174.881 174.881 175.823 -0.942 RESID 40 (S): CA 62.520 62.520 61.973 0.547 RESID 40 (S): CB 62.670 62.670 62.855 -0.185 RESID 40 (S): H 7.961 7.961 8.276 -0.315 RESID 41 (A): N 123.360 123.360 122.890 0.470 RESID 41 (A): HA 3.592 3.592 3.908 -0.316 RESID 41 (A): C 178.822 178.822 179.873 -1.051 RESID 41 (A): CA 54.122 54.122 54.334 -0.212 RESID 41 (A): CB 18.390 18.390 18.583 -0.193 RESID 41 (A): H 7.878 7.878 7.739 0.139 RESID 42 (L): N 115.790 115.790 119.459 -3.669 RESID 42 (L): HA 3.576 3.576 3.957 -0.381 RESID 42 (L): C 179.683 179.683 178.490 1.193 RESID 42 (L): CA 58.731 58.731 57.474 1.256 RESID 42 (L): CB 42.210 42.210 42.127 0.083 RESID 42 (L): H 7.737 7.737 7.931 -0.194 RESID 43 (L): N 113.670 113.670 114.441 -0.771 RESID 43 (L): HA 4.007 4.007 3.847 0.160 RESID 43 (L): C 177.279 177.279 177.012 0.267 RESID 43 (L): CA 54.930 54.930 54.629 0.301 RESID 43 (L): CB 40.820 40.820 40.692 0.128 RESID 43 (L): H 7.798 7.798 7.665 0.133 RESID 44 (G): N 108.270 108.270 108.636 -0.366 RESID 44 (G): C 177.020 177.020 175.293 1.727 RESID 44 (G): CA 46.890 46.890 44.913 1.977 RESID 44 (G): H 7.984 7.984 7.802 0.182 RESID 45 (D): N 128.400 128.400 125.291 3.109 RESID 45 (D): HA 4.559 4.559 4.595 -0.036 RESID 45 (D): C 177.183 177.183 176.329 0.854 RESID 45 (D): CA 55.450 55.450 56.551 -1.101 RESID 45 (D): CB 39.790 39.790 40.659 -0.869 RESID 45 (D): H 9.073 9.073 8.423 0.650 RESID 46 (K): N 117.230 117.230 114.672 2.558 RESID 46 (K): HA 4.945 4.945 4.582 0.363 RESID 46 (K): C 176.544 176.544 177.256 -0.712 RESID 46 (K): CA 55.610 55.610 55.632 -0.022 RESID 46 (K): CB 33.960 33.960 33.678 0.282 RESID 46 (K): H 8.987 8.987 8.239 0.748 RESID 47 (I): N 121.540 121.540 120.692 0.848 RESID 47 (I): HA 4.097 4.097 3.840 0.257 RESID 47 (I): C 174.082 174.082 177.509 -3.427 RESID 47 (I): CA 61.080 61.080 64.492 -3.412 RESID 47 (I): CB 37.008 37.008 38.701 -1.693 RESID 47 (I): H 6.840 6.840 7.944 -1.104 RESID 48 (Y): N 123.820 123.820 115.224 8.596 RESID 48 (Y): HA 4.309 4.309 3.418 0.891 RESID 48 (Y): C 173.249 173.249 175.013 -1.764 RESID 48 (Y): CA 57.350 57.350 60.740 -3.390 RESID 48 (Y): CB 39.230 39.230 35.680 3.550 RESID 48 (Y): H 8.511 8.511 8.055 0.456 RESID 49 (N): N 116.100 116.100 117.948 -1.848 RESID 49 (N): HA 4.451 4.451 3.709 0.742 RESID 49 (N): C 175.429 175.429 176.965 -1.536 RESID 49 (N): CA 53.077 53.077 56.044 -2.967 RESID 49 (N): CB 39.916 39.916 38.537 1.379 RESID 49 (N): H 6.906 6.906 8.027 -1.121 RESID 50 (F): N 124.360 124.360 113.716 10.644 RESID 50 (F): HA 5.011 5.011 4.062 0.949 RESID 50 (F): C 176.190 176.190 176.942 -0.752 RESID 50 (F): CA 55.863 55.863 59.602 -3.739 RESID 50 (F): CB 38.482 38.482 36.208 2.274 RESID 50 (F): H 8.980 8.980 8.480 0.500 RESID 51 (G): N 109.740 109.740 106.652 3.088 RESID 51 (G): C 175.758 175.758 175.815 -0.057 RESID 51 (G): CA 48.300 48.300 47.025 1.275 RESID 51 (G): H 8.658 8.658 8.355 0.303 RESID 52 (E): N 120.700 120.700 122.528 -1.828 RESID 52 (E): HA 4.082 4.082 4.136 -0.054 RESID 52 (E): C 178.240 178.240 179.385 -1.145 RESID 52 (E): CA 59.210 59.210 59.221 -0.011 RESID 52 (E): CB 29.739 29.739 29.532 0.207 RESID 52 (E): H 8.321 8.321 8.812 -0.491 RESID 53 (L): N 119.400 119.400 122.419 -3.019 RESID 53 (L): HA 4.158 4.158 4.173 -0.015 RESID 53 (L): C 178.344 178.344 178.699 -0.355 RESID 53 (L): CA 57.790 57.790 57.992 -0.202 RESID 53 (L): CB 42.840 42.840 42.052 0.788 RESID 53 (L): H 7.694 7.694 8.203 -0.509 RESID 54 (L): N 114.230 114.230 114.416 -0.186 RESID 54 (L): HA 3.923 3.923 4.109 -0.186 RESID 54 (L): C 178.643 178.643 177.243 1.400 RESID 54 (L): CA 57.730 57.730 56.428 1.302 RESID 54 (L): CB 41.850 41.850 41.805 0.045 RESID 54 (L): H 8.369 8.369 8.160 0.209 RESID 55 (H): N 113.420 113.420 111.998 1.422 RESID 55 (H): HA 4.707 4.707 4.784 -0.077 RESID 55 (H): C 173.981 173.981 174.766 -0.785 RESID 55 (H): CA 55.520 55.520 55.587 -0.067 RESID 55 (H): CB 29.280 29.280 31.083 -1.803 RESID 55 (H): H 7.569 7.569 7.540 0.029 RESID 56 (H): N 126.050 126.050 123.080 2.970 RESID 56 (H): HA 4.481 4.481 4.685 -0.204 RESID 56 (H): C 176.705 176.705 174.707 1.998 RESID 56 (H): CA 57.350 57.350 54.862 2.488 RESID 56 (H): CB 31.720 31.720 31.427 0.293 RESID 56 (H): H 8.068 8.068 8.001 0.067 RESID 57 (P): HA 4.377 4.377 4.128 0.249 RESID 57 (P): C 179.790 179.790 178.384 1.406 RESID 57 (P): CA 65.440 65.440 65.260 0.180 RESID 57 (P): CB 32.430 32.430 31.582 0.848 RESID 58 (I): N 124.900 124.900 119.576 5.324 RESID 58 (I): HA 4.270 4.270 3.716 0.554 RESID 58 (I): C 177.782 177.782 177.075 0.707 RESID 58 (I): CA 62.530 62.530 63.841 -1.311 RESID 58 (I): CB 38.270 38.270 37.608 0.662 RESID 58 (I): H 11.871 11.871 7.392 4.479 RESID 59 (M): N 120.230 120.230 116.389 3.841 RESID 59 (M): HA 4.431 4.431 4.240 0.191 RESID 59 (M): C 178.757 178.757 178.698 0.059 RESID 59 (M): CA 55.720 55.720 56.300 -0.580 RESID 59 (M): CB 30.980 30.980 30.799 0.181 RESID 59 (M): H 8.152 8.152 8.157 -0.005 RESID 60 (E): N 119.080 119.080 118.395 0.685 RESID 60 (E): HA 4.008 4.008 3.998 0.010 RESID 60 (E): C 178.242 178.242 177.972 0.270 RESID 60 (E): CA 58.520 58.520 58.494 0.026 RESID 60 (E): CB 29.547 29.547 28.879 0.668 RESID 60 (E): H 7.889 7.889 7.883 0.006 RESID 61 (T): N 106.740 106.740 108.587 -1.847 RESID 61 (T): HA 4.120 4.120 4.214 -0.094 RESID 61 (T): C 176.056 176.056 176.016 0.040 RESID 61 (T): CA 64.520 64.520 64.278 0.242 RESID 61 (T): CB 69.420 69.420 69.576 -0.156 RESID 61 (T): H 7.558 7.558 7.516 0.042 RESID 62 (I): N 113.140 113.140 114.243 -1.103 RESID 62 (I): HA 4.587 4.587 4.601 -0.014 RESID 62 (I): C 176.843 176.843 176.857 -0.014 RESID 62 (I): CA 61.790 61.790 61.380 0.410 RESID 62 (I): CB 40.370 40.370 40.571 -0.201 RESID 62 (I): H 7.235 7.235 7.690 -0.455 RESID 63 (V): N 122.110 122.110 119.235 2.875 RESID 63 (V): HA 3.346 3.346 3.073 0.273 RESID 63 (V): C 175.165 175.165 175.717 -0.552 RESID 63 (V): CA 64.440 64.440 64.725 -0.285 RESID 63 (V): CB 31.199 31.199 31.103 0.096 RESID 63 (V): H 7.436 7.436 7.827 -0.391 RESID 64 (N): N 116.810 116.810 115.476 1.334 RESID 64 (N): HA 4.781 4.781 4.707 0.074 RESID 64 (N): C 174.101 174.101 173.901 0.200 RESID 64 (N): CA 52.900 52.900 52.781 0.119 RESID 64 (N): CB 38.779 38.779 39.513 -0.734 RESID 64 (N): H 8.352 8.352 7.983 0.369 RESID 65 (D): N 120.930 120.930 119.345 1.585 RESID 65 (D): HA 4.880 4.880 4.857 0.023 RESID 65 (D): C 177.534 177.534 176.430 1.104 RESID 65 (D): CA 53.170 53.170 53.465 -0.295 RESID 65 (D): CB 43.100 43.100 43.602 -0.503 RESID 65 (D): H 7.453 7.453 7.578 -0.125 RESID 66 (S): HA 4.356 4.356 4.166 0.190 RESID 66 (S): C 176.310 176.310 175.549 0.761 RESID 66 (S): CA 61.350 61.350 60.656 0.694 RESID 66 (S): CB 63.120 63.120 63.259 -0.139 RESID 66 (S): H 7.010 7.010 8.806 -1.796 RESID 67 (N): N 120.050 120.050 119.758 0.292 RESID 67 (N): HA 4.605 4.605 4.325 0.280 RESID 67 (N): C 176.107 176.107 175.532 0.575 RESID 67 (N): CA 55.570 55.570 55.645 -0.075 RESID 67 (N): CB 38.600 38.600 38.752 -0.152 RESID 67 (N): H 9.014 9.014 8.196 0.818 RESID 68 (Y): N 114.840 114.840 112.399 2.441 RESID 68 (Y): HA 4.519 4.519 4.130 0.389 RESID 68 (Y): C 175.709 175.709 175.801 -0.092 RESID 68 (Y): CA 57.610 57.610 56.279 1.331 RESID 68 (Y): CB 39.750 39.750 38.332 1.418 RESID 68 (Y): H 8.276 8.276 7.497 0.779 RESID 69 (D): N 122.810 122.810 122.666 0.144 RESID 69 (D): HA 4.452 4.452 4.432 0.020 RESID 69 (D): C 178.371 178.371 177.689 0.682 RESID 69 (D): CA 58.630 58.630 58.220 0.410 RESID 69 (D): CB 40.630 40.630 41.292 -0.662 RESID 69 (D): H 7.806 7.806 8.426 -0.620 RESID 70 (W): N 117.270 117.270 117.573 -0.303 RESID 70 (W): HA 4.164 4.164 4.500 -0.336 RESID 70 (W): C 176.090 176.090 177.472 -1.382 RESID 70 (W): CA 58.530 58.530 59.088 -0.558 RESID 70 (W): CB 27.550 27.550 28.549 -0.999 RESID 70 (W): H 8.172 8.172 7.828 0.344 RESID 71 (L): N 125.263 125.263 121.825 3.438 RESID 71 (L): HA 3.240 3.240 3.630 -0.390 RESID 71 (L): C 178.306 178.306 178.366 -0.060 RESID 71 (L): CA 57.610 57.610 56.992 0.619 RESID 71 (L): CB 41.190 41.190 40.995 0.195 RESID 71 (L): H 6.251 6.251 6.559 -0.308 RESID 72 (F): N 117.630 117.630 119.972 -2.342 RESID 72 (F): HA 3.813 3.813 3.958 -0.145 RESID 72 (F): C 178.797 178.797 177.102 1.695 RESID 72 (F): CA 62.571 62.571 61.676 0.895 RESID 72 (F): CB 38.810 38.810 38.878 -0.068 RESID 72 (F): H 6.996 6.996 8.203 -1.207 RESID 73 (Q): N 117.950 117.950 117.699 0.251 RESID 73 (Q): HA 4.066 4.066 3.682 0.384 RESID 73 (Q): C 179.341 179.341 178.249 1.092 RESID 73 (Q): CA 59.090 59.090 58.912 0.178 RESID 73 (Q): CB 28.250 28.250 28.771 -0.521 RESID 73 (Q): H 8.415 8.415 8.489 -0.074 RESID 74 (L): N 122.275 122.275 122.684 -0.409 RESID 74 (L): HA 4.070 4.070 4.094 -0.024 RESID 74 (L): C 177.889 177.889 178.216 -0.327 RESID 74 (L): CA 58.570 58.570 57.803 0.767 RESID 74 (L): CB 42.180 42.180 41.790 0.390 RESID 74 (L): H 8.365 8.365 8.022 0.343 RESID 75 (L): N 118.123 118.123 119.443 -1.320 RESID 75 (L): HA 3.727 3.727 3.707 0.020 RESID 75 (L): C 180.172 180.172 179.126 1.046 RESID 75 (L): CA 58.453 58.453 58.528 -0.075 RESID 75 (L): CB 42.340 42.340 41.040 1.300 RESID 75 (L): H 8.210 8.210 8.594 -0.384 RESID 76 (N): N 117.960 117.960 117.760 0.200 RESID 76 (N): HA 4.375 4.375 4.204 0.171 RESID 76 (N): C 176.582 176.582 177.178 -0.596 RESID 76 (N): CA 56.960 56.960 56.196 0.764 RESID 76 (N): CB 38.950 38.950 37.801 1.149 RESID 76 (N): H 8.363 8.363 8.245 0.118 RESID 77 (A): N 121.740 121.740 122.334 -0.594 RESID 77 (A): HA 4.167 4.167 4.037 0.130 RESID 77 (A): C 179.988 179.988 179.913 0.075 RESID 77 (A): CA 55.560 55.560 54.991 0.569 RESID 77 (A): CB 17.330 17.330 18.300 -0.970 RESID 77 (A): H 8.385 8.385 8.067 0.318 RESID 78 (L): N 116.550 116.550 118.457 -1.907 RESID 78 (L): HA 3.653 3.653 3.812 -0.159 RESID 78 (L): C 177.576 177.576 179.680 -2.104 RESID 78 (L): CA 58.984 58.984 57.968 1.016 RESID 78 (L): CB 42.010 42.010 42.139 -0.129 RESID 78 (L): H 7.965 7.965 8.498 -0.533 RESID 79 (T): N 113.220 113.220 115.025 -1.805 RESID 79 (T): HA 3.807 3.807 4.043 -0.236 RESID 79 (T): C 176.163 176.163 175.764 0.399 RESID 79 (T): CA 66.980 66.980 66.555 0.425 RESID 79 (T): CB 69.240 69.240 68.940 0.300 RESID 79 (T): H 7.565 7.565 8.363 -0.798 RESID 80 (V): N 110.800 110.800 112.735 -1.935 RESID 80 (V): HA 4.509 4.509 4.435 0.074 RESID 80 (V): C 176.751 176.751 176.186 0.565 RESID 80 (V): CA 60.890 60.890 61.014 -0.124 RESID 80 (V): CB 32.005 32.005 31.010 0.995 RESID 80 (V): H 7.792 7.792 7.470 0.322 RESID 81 (G): N 112.910 112.910 109.710 3.200 RESID 81 (G): C 173.874 173.874 174.614 -0.740 RESID 81 (G): CA 47.280 47.280 46.116 1.164 RESID 81 (G): H 7.506 7.506 7.397 0.109 RESID 82 (D): N 119.112 119.112 120.327 -1.215 RESID 82 (D): HA 4.840 4.840 4.835 0.005 RESID 82 (D): C 175.706 175.706 175.677 0.029 RESID 82 (D): CA 51.920 51.920 52.052 -0.132 RESID 82 (D): CB 39.950 39.950 39.486 0.464 RESID 82 (D): H 8.254 8.254 8.115 0.139 RESID 83 (F): N 123.870 123.870 124.805 -0.935 RESID 83 (F): HA 3.828 3.828 4.122 -0.294 RESID 83 (F): C 177.950 177.950 177.062 0.888 RESID 83 (F): CA 62.570 62.570 62.492 0.078 RESID 83 (F): CB 39.120 39.120 39.501 -0.381 RESID 83 (F): H 8.025 8.025 8.048 -0.023 RESID 84 (D): N 119.583 119.583 119.605 -0.022 RESID 84 (D): HA 4.522 4.522 4.519 0.003 RESID 84 (D): C 179.005 179.005 178.728 0.277 RESID 84 (D): CA 57.660 57.660 57.837 -0.177 RESID 84 (D): CB 40.560 40.560 40.931 -0.371 RESID 84 (D): H 8.464 8.464 8.280 0.184 RESID 85 (K): N 122.200 122.200 119.991 2.209 RESID 85 (K): HA 4.092 4.092 4.124 -0.032 RESID 85 (K): C 178.580 178.580 179.079 -0.499 RESID 85 (K): CA 58.250 58.250 58.678 -0.428 RESID 85 (K): CB 32.310 32.310 32.245 0.065 RESID 85 (K): H 8.009 8.009 8.312 -0.303 RESID 86 (F): N 118.590 118.590 121.488 -2.898 RESID 86 (F): HA 3.836 3.836 4.066 -0.230 RESID 86 (F): C 175.649 175.649 176.661 -1.012 RESID 86 (F): CA 62.410 62.410 61.650 0.760 RESID 86 (F): CB 40.080 40.080 38.814 1.266 RESID 86 (F): H 8.331 8.331 8.855 -0.524 RESID 87 (D): N 117.790 117.790 119.092 -1.302 RESID 87 (D): HA 4.198 4.198 4.037 0.161 RESID 87 (D): C 178.542 178.542 178.610 -0.068 RESID 87 (D): CA 57.840 57.840 57.453 0.388 RESID 87 (D): CB 41.890 41.890 40.570 1.320 RESID 87 (D): H 8.560 8.560 8.620 -0.060 RESID 88 (S): N 112.940 112.940 115.858 -2.918 RESID 88 (S): HA 4.153 4.153 4.235 -0.082 RESID 88 (S): C 176.823 176.823 175.828 0.995 RESID 88 (S): CA 61.590 61.590 62.005 -0.415 RESID 88 (S): CB 63.085 63.085 63.298 -0.213 RESID 88 (S): H 7.757 7.757 8.117 -0.360 RESID 89 (L): N 121.710 121.710 120.151 1.559 RESID 89 (L): HA 4.168 4.168 4.200 -0.032 RESID 89 (L): C 180.006 180.006 178.042 1.964 RESID 89 (L): CA 57.830 57.830 57.563 0.267 RESID 89 (L): CB 43.380 43.380 42.234 1.146 RESID 89 (L): H 8.173 8.173 7.414 0.759 RESID 90 (I): N 119.830 119.830 120.340 -0.510 RESID 90 (I): HA 3.545 3.545 3.428 0.117 RESID 90 (I): C 177.083 177.083 178.524 -1.441 RESID 90 (I): CA 62.910 62.910 64.434 -1.524 RESID 90 (I): CB 36.080 36.080 36.406 -0.326 RESID 90 (I): H 8.424 8.424 8.414 0.010 RESID 91 (K): N 117.980 117.980 118.149 -0.169 RESID 91 (K): HA 3.901 3.901 3.936 -0.035 RESID 91 (K): C 178.803 178.803 178.013 0.790 RESID 91 (K): CA 59.510 59.510 59.227 0.283 RESID 91 (K): CB 32.760 32.760 32.451 0.309 RESID 91 (K): H 7.569 7.569 8.089 -0.520 RESID 92 (V): N 115.450 115.450 117.685 -2.235 RESID 92 (V): HA 3.928 3.928 3.960 -0.032 RESID 92 (V): C 177.767 177.767 177.662 0.105 RESID 92 (V): CA 64.550 64.550 65.123 -0.572 RESID 92 (V): CB 32.790 32.790 32.887 -0.097 RESID 92 (V): H 7.432 7.432 7.621 -0.189 RESID 93 (Q): N 117.250 117.250 119.284 -2.034 RESID 93 (Q): HA 3.997 3.997 3.906 0.091 RESID 93 (Q): C 178.756 178.756 178.358 0.398 RESID 93 (Q): CA 57.560 57.560 58.103 -0.543 RESID 93 (Q): CB 28.670 28.670 28.474 0.196 RESID 93 (Q): H 8.127 8.127 8.408 -0.281 RESID 94 (I): N 118.013 118.013 118.761 -0.748 RESID 94 (I): HA 3.640 3.640 3.798 -0.158 RESID 94 (I): C 176.252 176.252 178.695 -2.443 RESID 94 (I): CA 64.980 64.980 63.137 1.843 RESID 94 (I): CB 37.130 37.130 36.971 0.159 RESID 94 (I): H 8.390 8.390 7.455 0.935 RESID 95 (S): N 112.220 112.220 116.183 -3.963 RESID 95 (S): HA 4.158 4.158 4.128 0.030 RESID 95 (S): C 174.893 174.893 175.620 -0.727 RESID 95 (S): CA 59.890 59.890 61.145 -1.255 RESID 95 (S): CB 63.170 63.170 62.839 0.331 RESID 95 (S): H 7.227 7.227 8.278 -1.051 RESID 96 (K): N 119.000 119.000 118.602 0.398 RESID 96 (K): HA 4.325 4.325 4.182 0.143 RESID 96 (K): C 175.903 175.903 176.053 -0.150 RESID 96 (K): CA 56.600 56.600 56.985 -0.385 RESID 96 (K): CB 33.940 33.940 33.068 0.872 RESID 96 (K): H 7.250 7.250 7.313 -0.063 RESID 97 (I): N 120.530 120.530 121.151 -0.621 RESID 97 (I): HA 4.599 4.599 4.558 0.041 RESID 97 (I): C 173.784 173.784 174.148 -0.364 RESID 97 (I): CA 57.412 57.412 57.969 -0.557 RESID 97 (I): CB 37.560 37.560 40.008 -2.448 RESID 97 (I): H 7.713 7.713 7.674 0.039 RESID 98 (P): HA 4.293 4.293 4.259 0.034 RESID 98 (P): C 178.885 178.885 178.255 0.630 RESID 98 (P): CA 66.320 66.320 65.957 0.363 RESID 98 (P): CB 32.270 32.270 32.114 0.156 RESID 99 (I): N 115.600 115.600 118.770 -3.170 RESID 99 (I): HA 4.292 4.292 3.836 0.456 RESID 99 (I): C 177.025 177.025 177.442 -0.417 RESID 99 (I): CA 63.780 63.780 64.323 -0.543 RESID 99 (I): CB 38.080 38.080 37.857 0.223 RESID 99 (I): H 8.552 8.552 8.153 0.399 RESID 100 (L): N 119.430 119.430 118.842 0.588 RESID 100 (L): HA 4.223 4.223 4.103 0.120 RESID 100 (L): C 178.223 178.223 178.301 -0.078 RESID 100 (L): CA 57.110 57.110 56.895 0.215 RESID 100 (L): CB 42.220 42.220 41.402 0.818 RESID 100 (L): H 7.404 7.404 7.896 -0.492 RESID 101 (A): N 121.390 121.390 120.355 1.035 RESID 101 (A): HA 3.917 3.917 3.991 -0.074 RESID 101 (A): C 181.827 181.827 180.215 1.612 RESID 101 (A): CA 55.410 55.410 54.589 0.821 RESID 101 (A): CB 17.950 17.950 18.550 -0.600 RESID 101 (A): H 7.839 7.839 8.061 -0.222 RESID 102 (Q): N 115.470 115.470 116.475 -1.005 RESID 102 (Q): HA 4.077 4.077 3.989 0.088 RESID 102 (Q): C 176.572 176.572 176.469 0.103 RESID 102 (Q): CA 57.580 57.580 57.857 -0.277 RESID 102 (Q): CB 28.630 28.630 28.965 -0.335 RESID 102 (Q): H 8.276 8.276 7.708 0.568 RESID 103 (H): N 115.980 115.980 113.978 2.002 RESID 103 (H): HA 5.124 5.124 4.875 0.249 RESID 103 (H): C 175.326 175.326 175.180 0.146 RESID 103 (H): CA 56.350 56.350 55.230 1.121 RESID 103 (H): CB 30.990 30.990 28.864 2.126 RESID 103 (H): H 7.450 7.450 7.366 0.084 RESID 104 (E): N 122.920 122.920 122.103 0.817 RESID 104 (E): HA 3.813 3.813 3.998 -0.185 RESID 104 (E): C 177.960 177.960 178.003 -0.043 RESID 104 (E): CA 61.510 61.510 60.802 0.708 RESID 104 (E): CB 29.500 29.500 29.718 -0.218 RESID 104 (E): H 7.332 7.332 7.617 -0.285 RESID 105 (S): N 113.180 113.180 113.886 -0.706 RESID 105 (S): HA 4.234 4.234 4.262 -0.028 RESID 105 (S): C 177.512 177.512 176.079 1.433 RESID 105 (S): CA 62.100 62.100 61.704 0.396 RESID 105 (S): CB 62.100 62.100 62.565 -0.465 RESID 105 (S): H 8.931 8.931 8.701 0.230 RESID 106 (F): N 123.770 123.770 124.229 -0.459 RESID 106 (F): HA 4.427 4.427 4.440 -0.013 RESID 106 (F): C 178.007 178.007 176.938 1.069 RESID 106 (F): CA 61.390 61.390 61.011 0.378 RESID 106 (F): CB 39.130 39.130 39.260 -0.130 RESID 106 (F): H 8.040 8.040 8.034 0.006 RESID 107 (L): N 121.397 121.397 120.218 1.179 RESID 107 (L): HA 4.006 4.006 4.044 -0.038 RESID 107 (L): C 178.165 178.165 179.073 -0.908 RESID 107 (L): CA 58.280 58.280 58.227 0.053 RESID 107 (L): CB 42.169 42.169 41.507 0.662 RESID 107 (L): H 8.481 8.481 8.991 -0.510 RESID 108 (R): N 117.450 117.450 119.775 -2.325 RESID 108 (R): HA 4.139 4.139 3.910 0.229 RESID 108 (R): C 178.343 178.343 178.686 -0.343 RESID 108 (R): CA 59.580 59.580 60.020 -0.440 RESID 108 (R): CB 29.170 29.170 30.076 -0.906 RESID 108 (R): H 8.480 8.480 8.545 -0.065 RESID 109 (Q): N 119.098 119.098 118.747 0.351 RESID 109 (Q): HA 4.075 4.075 4.030 0.045 RESID 109 (Q): CA 59.295 59.295 58.924 0.371 RESID 109 (Q): CB 29.508 29.508 28.439 1.069 RESID 109 (Q): H 7.886 7.886 8.298 -0.412 RESID 110 (K): N 121.110 121.110 120.284 0.826 RESID 110 (K): HA 3.988 3.988 3.978 0.010 RESID 110 (K): C 178.368 178.368 178.742 -0.374 RESID 110 (K): CA 61.550 61.550 58.419 3.131 RESID 110 (K): CB 30.260 30.260 32.089 -1.829 RESID 110 (K): H 8.356 8.356 7.955 0.401 RESID 111 (I): N 116.870 116.870 121.452 -4.582 RESID 111 (I): HA 3.898 3.898 3.683 0.215 RESID 111 (I): C 178.036 178.036 177.851 0.185 RESID 111 (I): CA 65.101 65.101 64.098 1.003 RESID 111 (I): CB 36.915 36.915 37.324 -0.409 RESID 111 (I): H 7.848 7.848 8.202 -0.354 RESID 112 (C): N 123.990 123.990 119.684 4.306 RESID 112 (C): HA 4.081 4.081 4.189 -0.108 RESID 112 (C): C 176.276 176.276 176.910 -0.634 RESID 112 (C): CA 65.400 65.400 64.442 0.958 RESID 112 (C): CB 27.370 27.370 27.116 0.254 RESID 112 (C): H 7.473 7.473 8.184 -0.711 RESID 113 (L): N 120.218 120.218 120.695 -0.477 RESID 113 (L): HA 3.843 3.843 3.731 0.112 RESID 113 (L): C 178.584 178.584 178.967 -0.383 RESID 113 (L): CA 58.520 58.520 58.392 0.128 RESID 113 (L): CB 42.550 42.550 41.471 1.079 RESID 113 (L): H 8.443 8.443 8.548 -0.105 RESID 114 (M): N 116.910 116.910 117.862 -0.952 RESID 114 (M): HA 3.952 3.952 4.202 -0.250 RESID 114 (M): C 178.724 178.724 178.314 0.410 RESID 114 (M): CA 60.070 60.070 59.062 1.008 RESID 114 (M): CB 32.910 32.910 32.701 0.209 RESID 114 (M): H 8.840 8.840 8.036 0.804 RESID 115 (T): N 115.670 115.670 117.856 -2.186 RESID 115 (T): HA 4.083 4.083 3.949 0.134 RESID 115 (T): C 177.434 177.434 176.556 0.878 RESID 115 (T): CA 66.740 66.740 67.013 -0.273 RESID 115 (T): CB 68.630 68.630 68.773 -0.143 RESID 115 (T): H 8.095 8.095 8.552 -0.457 RESID 116 (L): N 125.420 125.420 123.520 1.900 RESID 116 (L): HA 3.855 3.855 4.101 -0.246 RESID 116 (L): C 176.903 176.903 177.908 -1.005 RESID 116 (L): CA 58.936 58.936 58.160 0.776 RESID 116 (L): CB 41.676 41.676 41.375 0.301 RESID 116 (L): H 8.164 8.164 7.921 0.243 RESID 117 (I): N 114.740 114.740 119.582 -4.842 RESID 117 (I): HA 3.619 3.619 3.520 0.099 RESID 117 (I): C 177.806 177.806 177.814 -0.008 RESID 117 (I): CA 64.590 64.590 65.857 -1.267 RESID 117 (I): CB 36.360 36.360 37.611 -1.251 RESID 117 (I): H 8.032 8.032 7.795 0.237 RESID 118 (E): N 121.200 121.200 120.723 0.477 RESID 118 (E): HA 4.200 4.200 3.927 0.273 RESID 118 (E): C 178.314 178.314 178.958 -0.644 RESID 118 (E): CA 59.980 59.980 60.178 -0.198 RESID 118 (E): CB 29.380 29.380 29.634 -0.254 RESID 118 (E): H 8.176 8.176 8.614 -0.438 RESID 119 (T): N 114.460 114.460 117.371 -2.911 RESID 119 (T): HA 3.917 3.917 3.991 -0.074 RESID 119 (T): C 175.551 175.551 177.061 -1.510 RESID 119 (T): CA 67.470 67.470 66.848 0.622 RESID 119 (T): CB 69.110 69.110 68.840 0.270 RESID 119 (T): H 8.008 8.008 8.209 -0.201 RESID 120 (V): N 118.050 118.050 121.675 -3.625 RESID 120 (V): HA 3.620 3.620 3.681 -0.061 RESID 120 (V): C 178.213 178.213 177.553 0.660 RESID 120 (V): CA 66.020 66.020 66.984 -0.964 RESID 120 (V): CB 31.830 31.830 31.447 0.383 RESID 120 (V): H 7.800 7.800 8.157 -0.357 RESID 121 (F): N 118.360 118.360 120.625 -2.265 RESID 121 (F): HA 4.220 4.220 4.173 0.047 RESID 121 (F): C 178.739 178.739 178.099 0.640 RESID 121 (F): CA 61.540 61.540 61.795 -0.255 RESID 121 (F): CB 40.130 40.130 39.305 0.825 RESID 121 (F): H 8.370 8.370 8.427 -0.057 RESID 122 (V): N 118.710 118.710 119.742 -1.032 RESID 122 (V): HA 3.625 3.625 3.597 0.028 RESID 122 (V): C 178.247 178.247 177.251 0.996 RESID 122 (V): CA 65.850 65.850 65.621 0.229 RESID 122 (V): CB 31.881 31.881 31.993 -0.112 RESID 122 (V): H 8.959 8.959 8.624 0.335 RESID 123 (K): N 115.960 115.960 116.527 -0.567 RESID 123 (K): HA 4.316 4.316 4.271 0.045 RESID 123 (K): C 176.148 176.148 175.711 0.437 RESID 123 (K): CA 56.530 56.530 55.768 0.762 RESID 123 (K): CB 32.030 32.030 32.125 -0.095 RESID 123 (K): H 7.688 7.688 7.767 -0.079 RESID 124 (N): N 117.440 117.440 117.046 0.394 RESID 124 (N): HA 4.344 4.344 4.347 -0.003 RESID 124 (N): C 174.205 174.205 174.907 -0.702 RESID 124 (N): CA 53.920 53.920 53.926 -0.006 RESID 124 (N): CB 37.070 37.070 37.003 0.067 RESID 124 (N): H 7.560 7.560 7.590 -0.030 RESID 125 (I): N 116.780 116.780 116.214 0.566 RESID 125 (I): HA 4.110 4.110 4.095 0.015 RESID 125 (I): C 175.909 175.909 175.493 0.416 RESID 125 (I): CA 61.570 61.570 61.541 0.029 RESID 125 (I): CB 39.970 39.970 38.350 1.620 RESID 125 (I): H 7.658 7.658 8.028 -0.370 RESID 126 (R): N 122.400 122.400 119.991 2.409 RESID 126 (R): HA 4.631 4.631 4.533 0.098 RESID 126 (R): C 175.296 175.296 175.496 -0.200 RESID 126 (R): CA 55.210 55.210 55.497 -0.287 RESID 126 (R): CB 31.217 31.217 31.688 -0.471 RESID 126 (R): H 8.658 8.658 8.495 0.163 RESID 127 (M): N 119.870 119.870 119.632 0.238 RESID 127 (M): HA 5.412 5.412 5.242 0.170 RESID 127 (M): C 174.169 174.169 174.163 0.006 RESID 127 (M): CA 55.130 55.130 54.530 0.600 RESID 127 (M): CB 35.300 35.300 35.200 0.100 RESID 127 (M): H 7.487 7.487 7.776 -0.289 RESID 128 (L): N 124.940 124.940 125.429 -0.489 RESID 128 (L): HA 4.890 4.890 4.976 -0.086 RESID 128 (L): C 174.857 174.857 174.826 0.031 RESID 128 (L): CA 54.170 54.170 53.359 0.810 RESID 128 (L): CB 46.090 46.090 46.919 -0.829 RESID 128 (L): H 8.961 8.961 8.976 -0.015 RESID 129 (S): N 119.080 119.080 114.858 4.222 RESID 129 (S): HA 5.503 5.503 5.064 0.439 RESID 129 (S): C 176.225 176.225 175.596 0.629 RESID 129 (S): CA 56.630 56.630 57.071 -0.440 RESID 129 (S): CB 66.030 66.030 65.539 0.491 RESID 129 (S): H 9.512 9.512 8.228 1.284 RESID 130 (F): N 120.530 120.530 123.334 -2.804 RESID 130 (F): HA 4.440 4.440 4.137 0.303 RESID 130 (F): C 179.046 179.046 177.497 1.549 RESID 130 (F): CA 58.730 58.730 60.004 -1.274 RESID 130 (F): CB 36.520 36.520 38.166 -1.646 RESID 130 (F): H 8.712 8.712 9.308 -0.596 RESID 131 (E): N 121.180 121.180 120.289 0.891 RESID 131 (E): HA 4.025 4.025 3.797 0.228 RESID 131 (E): C 178.039 178.039 178.113 -0.074 RESID 131 (E): CA 59.870 59.870 60.450 -0.580 RESID 131 (E): CB 29.470 29.470 29.315 0.155 RESID 131 (E): H 8.961 8.961 8.724 0.237 RESID 132 (D): N 120.930 120.930 119.243 1.687 RESID 132 (D): HA 4.397 4.397 4.490 -0.093 RESID 132 (D): C 180.369 180.369 178.701 1.668 RESID 132 (D): CA 57.690 57.690 56.831 0.859 RESID 132 (D): CB 40.740 40.740 40.663 0.077 RESID 132 (D): H 8.369 8.369 7.586 0.783 RESID 133 (I): N 120.360 120.360 120.240 0.120 RESID 133 (I): HA 3.509 3.509 3.636 -0.127 RESID 133 (I): C 178.895 178.895 178.028 0.867 RESID 133 (I): CA 66.280 66.280 65.704 0.576 RESID 133 (I): CB 37.530 37.530 37.829 -0.299 RESID 133 (I): H 8.062 8.062 8.295 -0.233 RESID 134 (S): N 120.050 120.050 117.194 2.856 RESID 134 (S): HA 4.074 4.074 4.210 -0.136 RESID 134 (S): C 176.934 176.934 176.180 0.754 RESID 134 (S): CA 61.240 61.240 61.647 -0.407 RESID 134 (S): CB 63.400 63.400 62.923 0.477 RESID 134 (S): H 8.823 8.823 8.426 0.397 RESID 135 (K): N 119.060 119.060 120.877 -1.817 RESID 135 (K): HA 3.930 3.930 3.957 -0.027 RESID 135 (K): C 178.986 178.986 178.668 0.318 RESID 135 (K): CA 59.270 59.270 59.119 0.151 RESID 135 (K): CB 32.470 32.470 32.384 0.086 RESID 135 (K): H 8.258 8.258 8.085 0.173 RESID 136 (A): N 118.350 118.350 118.918 -0.568 RESID 136 (A): HA 4.202 4.202 4.158 0.044 RESID 136 (A): C 178.653 178.653 177.503 1.150 RESID 136 (A): CA 54.480 54.480 53.819 0.661 RESID 136 (A): CB 18.841 18.841 19.055 -0.214 RESID 136 (A): H 7.538 7.538 7.866 -0.328 RESID 137 (T): N 101.770 101.770 107.383 -5.613 RESID 137 (T): HA 4.274 4.274 4.310 -0.036 RESID 137 (T): C 172.932 172.932 174.415 -1.483 RESID 137 (T): CA 61.990 61.990 62.126 -0.136 RESID 137 (T): CB 71.200 71.200 71.110 0.090 RESID 137 (T): H 7.777 7.777 7.348 0.429 RESID 138 (H): N 113.660 113.660 120.467 -6.807 RESID 138 (H): HA 3.959 3.959 4.176 -0.217 RESID 138 (H): C 173.700 173.700 173.458 0.242 RESID 138 (H): CA 56.330 56.330 57.928 -1.598 RESID 138 (H): CB 25.410 25.410 27.961 -2.551 RESID 138 (H): H 7.567 7.567 8.503 -0.936 RESID 139 (L): N 120.070 120.070 121.468 -1.398 RESID 139 (L): HA 4.843 4.843 4.723 0.120 RESID 139 (L): C 174.376 174.376 175.303 -0.927 RESID 139 (L): CA 51.870 51.870 52.056 -0.186 RESID 139 (L): CB 44.750 44.750 42.605 2.145 RESID 139 (L): H 7.513 7.513 7.477 0.036 RESID 140 (P): HA 4.391 4.391 4.522 -0.131 RESID 140 (P): C 177.985 177.985 178.253 -0.268 RESID 140 (P): CA 62.390 62.390 62.431 -0.042 RESID 140 (P): CB 32.070 32.070 32.418 -0.348 RESID 141 (K): N 123.930 123.930 121.222 2.708 RESID 141 (K): HA 3.819 3.819 3.787 0.032 RESID 141 (K): C 178.083 178.083 177.964 0.119 RESID 141 (K): CA 60.830 60.830 60.339 0.491 RESID 141 (K): CB 31.890 31.890 32.047 -0.157 RESID 141 (K): H 8.950 8.950 8.697 0.253 RESID 142 (D): N 114.510 114.510 115.081 -0.571 RESID 142 (D): HA 4.495 4.495 4.399 0.096 RESID 142 (D): C 176.656 176.656 176.889 -0.233 RESID 142 (D): CA 55.590 55.590 56.259 -0.669 RESID 142 (D): CB 39.740 39.740 40.699 -0.959 RESID 142 (D): H 8.491 8.491 8.425 0.066 RESID 143 (N): N 116.400 116.400 115.173 1.227 RESID 143 (N): HA 5.066 5.066 4.713 0.353 RESID 143 (N): C 175.954 175.954 176.385 -0.431 RESID 143 (N): CA 53.220 53.220 53.540 -0.320 RESID 143 (N): CB 40.950 40.950 40.707 0.243 RESID 143 (N): H 8.191 8.191 7.830 0.361 RESID 144 (V): N 120.490 120.490 121.360 -0.870 RESID 144 (V): HA 3.323 3.323 3.358 -0.035 RESID 144 (V): C 176.423 176.423 176.494 -0.071 RESID 144 (V): CA 66.990 66.990 66.996 -0.006 RESID 144 (V): CB 31.440 31.440 31.649 -0.209 RESID 144 (V): H 7.472 7.472 8.029 -0.557 RESID 145 (E): N 122.340 122.340 118.055 4.285 RESID 145 (E): HA 3.261 3.261 3.467 -0.206 RESID 145 (E): C 177.853 177.853 178.362 -0.509 RESID 145 (E): CA 60.830 60.830 59.211 1.619 RESID 145 (E): CB 28.810 28.810 28.476 0.334 RESID 145 (E): H 9.141 9.141 7.699 1.442 RESID 146 (H): N 116.970 116.970 119.295 -2.325 RESID 146 (H): HA 4.174 4.174 4.388 -0.214 RESID 146 (H): C 177.947 177.947 177.751 0.196 RESID 146 (H): CA 59.540 59.540 57.168 2.372 RESID 146 (H): CB 30.450 30.450 29.439 1.011 RESID 146 (H): H 8.162 8.162 7.307 0.855 RESID 147 (L): N 120.670 120.670 121.158 -0.488 RESID 147 (L): HA 3.960 3.960 4.083 -0.123 RESID 147 (L): C 178.427 178.427 178.736 -0.309 RESID 147 (L): CA 58.270 58.270 58.187 0.083 RESID 147 (L): CB 41.736 41.736 41.505 0.231 RESID 147 (L): H 7.336 7.336 7.824 -0.488 RESID 148 (V): N 118.060 118.060 115.799 2.261 RESID 148 (V): HA 3.223 3.223 3.689 -0.466 RESID 148 (V): C 177.801 177.801 178.189 -0.388 RESID 148 (V): CA 66.961 66.961 65.586 1.375 RESID 148 (V): CB 31.010 31.010 30.633 0.377 RESID 148 (V): H 8.172 8.172 7.699 0.473 RESID 149 (M): N 117.770 117.770 120.300 -2.530 RESID 149 (M): HA 4.123 4.123 4.050 0.073 RESID 149 (M): C 179.823 179.823 178.638 1.185 RESID 149 (M): CA 58.630 58.630 59.504 -0.874 RESID 149 (M): CB 31.496 31.496 32.015 -0.519 RESID 149 (M): H 8.585 8.585 8.605 -0.020 RESID 150 (R): N 121.900 121.900 119.830 2.070 RESID 150 (R): HA 4.094 4.094 3.991 0.103 RESID 150 (R): C 177.928 177.928 178.166 -0.238 RESID 150 (R): CA 58.150 58.150 58.985 -0.835 RESID 150 (R): CB 28.750 28.750 29.645 -0.895 RESID 150 (R): H 8.160 8.160 8.464 -0.304 RESID 151 (A): N 121.710 121.710 122.345 -0.635 RESID 151 (A): HA 3.798 3.798 3.858 -0.060 RESID 151 (A): C 179.518 179.518 179.382 0.136 RESID 151 (A): CA 55.740 55.740 55.175 0.565 RESID 151 (A): CB 17.890 17.890 18.296 -0.406 RESID 151 (A): H 8.165 8.165 7.637 0.528 RESID 152 (I): N 118.590 118.590 118.015 0.575 RESID 152 (I): HA 4.382 4.382 3.731 0.651 RESID 152 (I): C 181.439 181.439 178.436 3.003 RESID 152 (I): CA 64.560 64.560 64.587 -0.027 RESID 152 (I): CB 38.700 38.700 37.978 0.722 RESID 152 (I): H 8.331 8.331 8.092 0.239 RESID 153 (S): N 120.250 120.250 115.632 4.618 RESID 153 (S): HA 4.279 4.279 4.196 0.083 RESID 153 (S): C 176.745 176.745 176.238 0.507 RESID 153 (S): CA 62.040 62.040 61.572 0.469 RESID 153 (S): CB 62.930 62.930 63.151 -0.221 RESID 153 (S): H 8.756 8.756 7.873 0.883 RESID 154 (L): N 119.480 119.480 119.461 0.019 RESID 154 (L): HA 4.345 4.345 4.208 0.137 RESID 154 (L): C 177.351 177.351 177.851 -0.500 RESID 154 (L): CA 55.455 55.455 55.755 -0.300 RESID 154 (L): CB 44.000 44.000 42.131 1.869 RESID 154 (L): H 8.129 8.129 8.332 -0.203 RESID 155 (G): N 106.990 106.990 106.703 0.287 RESID 155 (G): C 174.867 174.867 175.499 -0.632 RESID 155 (G): CA 45.800 45.800 45.767 0.033 RESID 155 (G): H 8.023 8.023 7.669 0.354 RESID 156 (L): N 116.510 116.510 118.171 -1.661 RESID 156 (L): HA 4.260 4.260 3.915 0.345 RESID 156 (L): C 175.387 175.387 176.074 -0.687 RESID 156 (L): CA 55.930 55.930 56.505 -0.575 RESID 156 (L): CB 43.220 43.220 41.770 1.450 RESID 156 (L): H 8.101 8.101 7.753 0.348 RESID 157 (L): N 112.790 112.790 111.099 1.691 RESID 157 (L): HA 5.000 5.000 5.072 -0.072 RESID 157 (L): C 175.382 175.382 174.918 0.464 RESID 157 (L): CA 53.640 53.640 53.562 0.078 RESID 157 (L): CB 46.560 46.560 45.338 1.222 RESID 157 (L): H 7.194 7.194 7.263 -0.069 RESID 158 (K): N 121.010 121.010 120.693 0.317 RESID 158 (K): HA 4.795 4.795 4.837 -0.042 RESID 158 (K): C 175.461 175.461 175.488 -0.027 RESID 158 (K): CA 56.060 56.060 55.554 0.506 RESID 158 (K): CB 36.190 36.190 34.063 2.127 RESID 158 (K): H 9.056 9.056 8.864 0.192 RESID 159 (G): N 109.800 109.800 111.245 -1.445 RESID 159 (G): C 170.992 170.992 172.965 -1.973 RESID 159 (G): CA 46.140 46.140 45.322 0.818 RESID 159 (G): H 8.287 8.287 8.097 0.190 RESID 160 (S): N 112.940 112.940 114.569 -1.629 RESID 160 (S): HA 4.780 4.780 4.731 0.049 RESID 160 (S): C 172.525 172.525 173.187 -0.662 RESID 160 (S): CA 56.840 56.840 57.398 -0.558 RESID 160 (S): CB 65.660 65.660 66.242 -0.582 RESID 160 (S): H 8.847 8.847 8.826 0.021 RESID 161 (I): N 123.020 123.020 124.263 -1.243 RESID 161 (I): HA 4.406 4.406 4.202 0.204 RESID 161 (I): C 174.457 174.457 175.992 -1.535 RESID 161 (I): CA 61.419 61.419 60.633 0.786 RESID 161 (I): CB 40.228 40.228 38.324 1.904 RESID 161 (I): H 8.867 8.867 8.792 0.075 RESID 162 (D): N 128.130 128.130 130.689 -2.559 RESID 162 (D): HA 4.916 4.916 4.714 0.202 RESID 162 (D): C 176.575 176.575 176.828 -0.253 RESID 162 (D): CA 51.740 51.740 52.307 -0.567 RESID 162 (D): CB 41.140 41.140 40.215 0.925 RESID 162 (D): H 8.955 8.955 8.632 0.323 RESID 163 (Q): N 123.480 123.480 122.901 0.579 RESID 163 (Q): HA 3.853 3.853 4.086 -0.233 RESID 163 (Q): C 177.627 177.627 178.031 -0.404 RESID 163 (Q): CA 59.210 59.210 59.046 0.164 RESID 163 (Q): CB 28.920 28.920 28.578 0.342 RESID 163 (Q): H 8.982 8.982 7.951 1.031 RESID 164 (V): N 119.220 119.220 120.011 -0.791 RESID 164 (V): HA 3.683 3.683 3.748 -0.065 RESID 164 (V): C 177.519 177.519 177.427 0.092 RESID 164 (V): CA 65.770 65.770 65.161 0.609 RESID 164 (V): CB 31.930 31.930 31.637 0.293 RESID 164 (V): H 7.974 7.974 8.437 -0.463 RESID 165 (N): N 114.430 114.430 114.275 0.155 RESID 165 (N): HA 4.601 4.601 4.811 -0.210 RESID 165 (N): C 172.795 172.795 174.290 -1.495 RESID 165 (N): CA 52.900 52.900 52.607 0.293 RESID 165 (N): CB 38.830 38.830 39.155 -0.325 RESID 165 (N): H 7.502 7.502 7.606 -0.104 RESID 166 (E): N 116.970 116.970 114.834 2.136 RESID 166 (E): HA 2.014 2.014 2.550 -0.536 RESID 166 (E): C 174.562 174.562 173.516 1.046 RESID 166 (E): CA 56.228 56.228 56.533 -0.305 RESID 166 (E): CB 26.816 26.816 26.921 -0.105 RESID 166 (E): H 7.268 7.268 7.619 -0.351 RESID 167 (L): N 117.360 117.360 116.493 0.867 RESID 167 (L): HA 4.998 4.998 4.927 0.071 RESID 167 (L): C 175.659 175.659 175.373 0.286 RESID 167 (L): CA 53.670 53.670 53.557 0.113 RESID 167 (L): CB 47.310 47.310 46.915 0.395 RESID 167 (L): H 7.699 7.699 7.499 0.200 RESID 168 (V): N 125.350 125.350 117.772 7.578 RESID 168 (V): HA 4.839 4.839 4.794 0.045 RESID 168 (V): C 174.792 174.792 174.765 0.027 RESID 168 (V): CA 61.130 61.130 60.919 0.211 RESID 168 (V): CB 34.349 34.349 36.137 -1.788 RESID 168 (V): H 9.445 9.445 9.110 0.335 RESID 169 (T): N 123.020 123.020 121.891 1.129 RESID 169 (T): HA 4.869 4.869 5.148 -0.279 RESID 169 (T): C 173.876 173.876 173.636 0.240 RESID 169 (T): CA 61.580 61.580 61.970 -0.390 RESID 169 (T): CB 69.750 69.750 70.298 -0.548 RESID 169 (T): H 8.824 8.824 9.119 -0.295 RESID 170 (I): N 126.700 126.700 126.884 -0.184 RESID 170 (I): HA 4.542 4.542 4.520 0.022 RESID 170 (I): C 175.672 175.672 175.198 0.474 RESID 170 (I): CA 60.330 60.330 60.301 0.029 RESID 170 (I): CB 39.610 39.610 40.148 -0.538 RESID 170 (I): H 8.911 8.911 8.693 0.218 RESID 171 (S): N 122.780 122.780 118.818 3.962 RESID 171 (S): HA 4.670 4.670 4.750 -0.080 RESID 171 (S): C 174.700 174.700 173.583 1.117 RESID 171 (S): CA 58.280 58.280 58.709 -0.429 RESID 171 (S): CB 64.560 64.560 65.695 -1.135 RESID 171 (S): H 9.242 9.242 9.132 0.110 RESID 172 (W): N 123.970 123.970 120.603 3.367 RESID 172 (W): HA 4.635 4.635 4.843 -0.208 RESID 172 (W): C 172.618 172.618 173.409 -0.791 RESID 172 (W): CA 58.910 58.910 58.039 0.871 RESID 172 (W): CB 31.650 31.650 32.735 -1.085 RESID 172 (W): H 7.929 7.929 7.595 0.334 RESID 173 (V): N 123.660 123.660 122.517 1.143 RESID 173 (V): HA 4.130 4.130 4.168 -0.038 RESID 173 (V): C 170.746 170.746 173.044 -2.298 RESID 173 (V): CA 59.100 59.100 59.766 -0.666 RESID 173 (V): CB 35.220 35.220 35.106 0.114 RESID 173 (V): H 6.764 6.764 7.340 -0.576 RESID 174 (Q): N 126.430 126.430 125.817 0.613 RESID 174 (Q): HA 3.606 3.606 3.888 -0.282 RESID 174 (Q): C 172.955 172.955 174.505 -1.550 RESID 174 (Q): CA 54.050 54.050 55.324 -1.274 RESID 174 (Q): CB 29.760 29.760 28.350 1.410 RESID 174 (Q): H 7.071 7.071 8.158 -1.087 RESID 175 (P): HA 3.861 3.861 3.751 0.110 RESID 175 (P): C 175.955 175.955 175.878 0.077 RESID 175 (P): CA 62.750 62.750 64.170 -1.420 RESID 175 (P): CB 32.400 32.400 32.030 0.370 N HA C CA CB H RESID 4 (D): ----- ----- -1.392 1.300 -0.137 ----- RESID 5 (F): 0.517 -0.127 0.246 0.277 -0.152 -0.832 RESID 6 (N): -3.989 -0.171 -0.981 -0.568 0.890 -0.960 RESID 7 (S): -4.970 0.129 0.982 -0.218 -0.423 -0.068 RESID 8 (F): -0.049 -0.187 0.643 0.319 -0.224 -0.172 RESID 9 (Y): 1.183 -0.060 -0.496 -0.233 -0.255 -0.725 RESID 10 (Y): -3.993 -0.021 2.672 0.755 -0.926 -0.765 RESID 11 (T): -1.895 0.263 ----- -0.411 0.481 0.136 RESID 12 (S): 1.875 -0.840 -0.393 0.055 -0.270 0.052 RESID 13 (L): -0.318 -0.089 1.809 0.652 -0.075 -0.109 RESID 14 (L): -0.127 0.469 1.690 -0.051 -0.076 -0.628 RESID 15 (Y): 1.945 0.101 -1.036 -0.445 -0.500 -0.231 RESID 16 (L): 0.397 -0.118 0.081 -0.531 0.675 0.610 RESID 17 (S): -3.102 0.198 -1.034 -0.618 0.417 -0.545 RESID 18 (T): -2.252 0.269 -0.336 -0.621 0.826 -0.364 RESID 19 (L): -0.154 0.168 0.282 -0.183 -0.026 0.005 RESID 20 (E): 0.845 0.206 -0.523 -0.247 0.154 0.149 RESID 21 (P): ----- 0.083 0.244 -0.091 0.143 ----- RESID 22 (S): -0.049 0.110 0.733 -0.548 0.437 0.028 RESID 23 (T): 4.617 0.422 -0.973 -0.358 2.080 -0.107 RESID 24 (S): 5.392 0.325 -0.870 -1.367 0.483 -0.151 RESID 25 (I): 2.484 0.348 -0.720 -1.005 0.689 0.286 RESID 26 (T): 1.291 -0.224 0.104 1.607 0.144 0.258 RESID 27 (L): 1.479 -0.005 0.412 0.769 -0.239 0.213 RESID 28 (A): -1.568 0.247 -1.611 0.372 0.048 0.262 RESID 29 (E): -0.119 0.056 0.599 -0.210 0.473 -0.393 RESID 30 (R): 1.486 -0.073 -1.421 0.980 0.945 0.209 RESID 31 (Q): -1.676 -0.136 -0.707 -0.376 -0.017 0.312 RESID 32 (Q): -0.926 -0.242 -1.037 0.116 0.010 -0.102 RESID 33 (L): -2.087 0.359 1.060 0.575 0.375 -0.669 RESID 34 (A): -0.422 -0.189 0.869 0.388 0.882 -0.241 RESID 35 (Y): 1.437 0.106 -0.656 0.394 0.878 0.193 RESID 36 (D): 1.316 0.342 2.063 0.764 -0.297 0.860 RESID 37 (L): 1.919 0.055 0.417 0.124 0.863 0.677 RESID 38 (S): 1.047 -0.417 -2.644 -2.911 0.794 -0.097 RESID 39 (I): -0.996 -0.087 -1.526 -1.243 -1.184 0.024 RESID 40 (S): -0.353 0.402 -0.942 0.547 -0.185 -0.315 RESID 41 (A): 0.470 -0.316 -1.051 -0.212 -0.193 0.139 RESID 42 (L): -3.669 -0.381 1.193 1.256 0.083 -0.194 RESID 43 (L): -0.771 0.160 0.267 0.301 0.128 0.133 RESID 44 (G): -0.366 ----- 1.727 1.977 ----- 0.182 RESID 45 (D): 3.109 -0.036 0.854 -1.101 -0.869 0.650 RESID 46 (K): 2.558 0.363 -0.712 -0.022 0.282 0.748 RESID 47 (I): 0.848 0.257 -3.427 -3.412 -1.693 -1.104 RESID 48 (Y): 8.596 0.891 -1.764 -3.390 3.550 0.456 RESID 49 (N): -1.848 0.742 -1.536 -2.967 1.379 -1.121 RESID 50 (F): 10.644 0.949 -0.752 -3.739 2.274 0.500 RESID 51 (G): 3.088 ----- -0.057 1.275 ----- 0.303 RESID 52 (E): -1.828 -0.054 -1.145 -0.011 0.207 -0.491 RESID 53 (L): -3.019 -0.015 -0.355 -0.202 0.788 -0.509 RESID 54 (L): -0.186 -0.186 1.400 1.302 0.045 0.209 RESID 55 (H): 1.422 -0.077 -0.785 -0.067 -1.803 0.029 RESID 56 (H): 2.970 -0.204 1.998 2.488 0.293 0.067 RESID 57 (P): ----- 0.249 1.406 0.180 0.848 ----- RESID 58 (I): 5.324 0.554 0.707 -1.311 0.662 4.479 RESID 59 (M): 3.841 0.191 0.059 -0.580 0.181 -0.005 RESID 60 (E): 0.685 0.010 0.270 0.026 0.668 0.006 RESID 61 (T): -1.847 -0.094 0.040 0.242 -0.156 0.042 RESID 62 (I): -1.103 -0.014 -0.014 0.410 -0.201 -0.455 RESID 63 (V): 2.875 0.273 -0.552 -0.285 0.096 -0.391 RESID 64 (N): 1.334 0.074 0.200 0.119 -0.734 0.369 RESID 65 (D): 1.585 0.023 1.104 -0.295 -0.503 -0.125 RESID 66 (S): ----- 0.190 0.761 0.694 -0.139 -1.796 RESID 67 (N): 0.292 0.280 0.575 -0.075 -0.152 0.818 RESID 68 (Y): 2.441 0.389 -0.092 1.331 1.418 0.779 RESID 69 (D): 0.144 0.020 0.682 0.410 -0.662 -0.620 RESID 70 (W): -0.303 -0.336 -1.382 -0.558 -0.999 0.344 RESID 71 (L): 3.438 -0.390 -0.060 0.619 0.195 -0.308 RESID 72 (F): -2.342 -0.145 1.695 0.895 -0.068 -1.207 RESID 73 (Q): 0.251 0.384 1.092 0.178 -0.521 -0.074 RESID 74 (L): -0.409 -0.024 -0.327 0.767 0.390 0.343 RESID 75 (L): -1.320 0.020 1.046 -0.075 1.300 -0.384 RESID 76 (N): 0.200 0.171 -0.596 0.764 1.149 0.118 RESID 77 (A): -0.594 0.130 0.075 0.569 -0.970 0.318 RESID 78 (L): -1.907 -0.159 -2.104 1.016 -0.129 -0.533 RESID 79 (T): -1.805 -0.236 0.399 0.425 0.300 -0.798 RESID 80 (V): -1.935 0.074 0.565 -0.124 0.995 0.322 RESID 81 (G): 3.200 ----- -0.740 1.164 ----- 0.109 RESID 82 (D): -1.215 0.005 0.029 -0.132 0.464 0.139 RESID 83 (F): -0.935 -0.294 0.888 0.078 -0.381 -0.023 RESID 84 (D): -0.022 0.003 0.277 -0.177 -0.371 0.184 RESID 85 (K): 2.209 -0.032 -0.499 -0.428 0.065 -0.303 RESID 86 (F): -2.898 -0.230 -1.012 0.760 1.266 -0.524 RESID 87 (D): -1.302 0.161 -0.068 0.388 1.320 -0.060 RESID 88 (S): -2.918 -0.082 0.995 -0.415 -0.213 -0.360 RESID 89 (L): 1.559 -0.032 1.964 0.267 1.146 0.759 RESID 90 (I): -0.510 0.117 -1.441 -1.524 -0.326 0.010 RESID 91 (K): -0.169 -0.035 0.790 0.283 0.309 -0.520 RESID 92 (V): -2.235 -0.032 0.105 -0.572 -0.097 -0.189 RESID 93 (Q): -2.034 0.091 0.398 -0.543 0.196 -0.281 RESID 94 (I): -0.748 -0.158 -2.443 1.843 0.159 0.935 RESID 95 (S): -3.963 0.030 -0.727 -1.255 0.331 -1.051 RESID 96 (K): 0.398 0.143 -0.150 -0.385 0.872 -0.063 RESID 97 (I): -0.621 0.041 -0.364 -0.557 -2.448 0.039 RESID 98 (P): ----- 0.034 0.630 0.363 0.156 ----- RESID 99 (I): -3.170 0.456 -0.417 -0.543 0.223 0.399 RESID 100 (L): 0.588 0.120 -0.078 0.215 0.818 -0.492 RESID 101 (A): 1.035 -0.074 1.612 0.821 -0.600 -0.222 RESID 102 (Q): -1.005 0.088 0.103 -0.277 -0.335 0.568 RESID 103 (H): 2.002 0.249 0.146 1.121 2.126 0.084 RESID 104 (E): 0.817 -0.185 -0.043 0.708 -0.218 -0.285 RESID 105 (S): -0.706 -0.028 1.433 0.396 -0.465 0.230 RESID 106 (F): -0.459 -0.013 1.069 0.378 -0.130 0.006 RESID 107 (L): 1.179 -0.038 -0.908 0.053 0.662 -0.510 RESID 108 (R): -2.325 0.229 -0.343 -0.440 -0.906 -0.065 RESID 109 (Q): 0.351 0.045 ----- 0.371 1.069 -0.412 RESID 110 (K): 0.826 0.010 -0.374 3.131 -1.829 0.401 RESID 111 (I): -4.582 0.215 0.185 1.003 -0.409 -0.354 RESID 112 (C): 4.306 -0.108 -0.634 0.958 0.254 -0.711 RESID 113 (L): -0.477 0.112 -0.383 0.128 1.079 -0.105 RESID 114 (M): -0.952 -0.250 0.410 1.008 0.209 0.804 RESID 115 (T): -2.186 0.134 0.878 -0.273 -0.143 -0.457 RESID 116 (L): 1.900 -0.246 -1.005 0.776 0.301 0.243 RESID 117 (I): -4.842 0.099 -0.008 -1.267 -1.251 0.237 RESID 118 (E): 0.477 0.273 -0.644 -0.198 -0.254 -0.438 RESID 119 (T): -2.911 -0.074 -1.510 0.622 0.270 -0.201 RESID 120 (V): -3.625 -0.061 0.660 -0.964 0.383 -0.357 RESID 121 (F): -2.265 0.047 0.640 -0.255 0.825 -0.057 RESID 122 (V): -1.032 0.028 0.996 0.229 -0.112 0.335 RESID 123 (K): -0.567 0.045 0.437 0.762 -0.095 -0.079 RESID 124 (N): 0.394 -0.003 -0.702 -0.006 0.067 -0.030 RESID 125 (I): 0.566 0.015 0.416 0.029 1.620 -0.370 RESID 126 (R): 2.409 0.098 -0.200 -0.287 -0.471 0.163 RESID 127 (M): 0.238 0.170 0.006 0.600 0.100 -0.289 RESID 128 (L): -0.489 -0.086 0.031 0.810 -0.829 -0.015 RESID 129 (S): 4.222 0.439 0.629 -0.440 0.491 1.284 RESID 130 (F): -2.804 0.303 1.549 -1.274 -1.646 -0.596 RESID 131 (E): 0.891 0.228 -0.074 -0.580 0.155 0.237 RESID 132 (D): 1.687 -0.093 1.668 0.859 0.077 0.783 RESID 133 (I): 0.120 -0.127 0.867 0.576 -0.299 -0.233 RESID 134 (S): 2.856 -0.136 0.754 -0.407 0.477 0.397 RESID 135 (K): -1.817 -0.027 0.318 0.151 0.086 0.173 RESID 136 (A): -0.568 0.044 1.150 0.661 -0.214 -0.328 RESID 137 (T): -5.613 -0.036 -1.483 -0.136 0.090 0.429 RESID 138 (H): -6.807 -0.217 0.242 -1.598 -2.551 -0.936 RESID 139 (L): -1.398 0.120 -0.927 -0.186 2.145 0.036 RESID 140 (P): ----- -0.131 -0.268 -0.042 -0.348 ----- RESID 141 (K): 2.708 0.032 0.119 0.491 -0.157 0.253 RESID 142 (D): -0.571 0.096 -0.233 -0.669 -0.959 0.066 RESID 143 (N): 1.227 0.353 -0.431 -0.320 0.243 0.361 RESID 144 (V): -0.870 -0.035 -0.071 -0.006 -0.209 -0.557 RESID 145 (E): 4.285 -0.206 -0.509 1.619 0.334 1.442 RESID 146 (H): -2.325 -0.214 0.196 2.372 1.011 0.855 RESID 147 (L): -0.488 -0.123 -0.309 0.083 0.231 -0.488 RESID 148 (V): 2.261 -0.466 -0.388 1.375 0.377 0.473 RESID 149 (M): -2.530 0.073 1.185 -0.874 -0.519 -0.020 RESID 150 (R): 2.070 0.103 -0.238 -0.835 -0.895 -0.304 RESID 151 (A): -0.635 -0.060 0.136 0.565 -0.406 0.528 RESID 152 (I): 0.575 0.651 3.003 -0.027 0.722 0.239 RESID 153 (S): 4.618 0.083 0.507 0.469 -0.221 0.883 RESID 154 (L): 0.019 0.137 -0.500 -0.300 1.869 -0.203 RESID 155 (G): 0.287 ----- -0.632 0.033 ----- 0.354 RESID 156 (L): -1.661 0.345 -0.687 -0.575 1.450 0.348 RESID 157 (L): 1.691 -0.072 0.464 0.078 1.222 -0.069 RESID 158 (K): 0.317 -0.042 -0.027 0.506 2.127 0.192 RESID 159 (G): -1.445 ----- -1.973 0.818 ----- 0.190 RESID 160 (S): -1.629 0.049 -0.662 -0.558 -0.582 0.021 RESID 161 (I): -1.243 0.204 -1.535 0.786 1.904 0.075 RESID 162 (D): -2.559 0.202 -0.253 -0.567 0.925 0.323 RESID 163 (Q): 0.579 -0.233 -0.404 0.164 0.342 1.031 RESID 164 (V): -0.791 -0.065 0.092 0.609 0.293 -0.463 RESID 165 (N): 0.155 -0.210 -1.495 0.293 -0.325 -0.104 RESID 166 (E): 2.136 -0.536 1.046 -0.305 -0.105 -0.351 RESID 167 (L): 0.867 0.071 0.286 0.113 0.395 0.200 RESID 168 (V): 7.578 0.045 0.027 0.211 -1.788 0.335 RESID 169 (T): 1.129 -0.279 0.240 -0.390 -0.548 -0.295 RESID 170 (I): -0.184 0.022 0.474 0.029 -0.538 0.218 RESID 171 (S): 3.962 -0.080 1.117 -0.429 -1.135 0.110 RESID 172 (W): 3.367 -0.208 -0.791 0.871 -1.085 0.334 RESID 173 (V): 1.143 -0.038 -2.298 -0.666 0.114 -0.576 RESID 174 (Q): 0.613 -0.282 -1.550 -1.274 1.410 -1.087 RESID 175 (P): ----- 0.110 0.077 -1.420 0.370 ----- DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 165 Average Difference: -0.120 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 177 Average Difference: -0.036 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 170 Average Difference: 0.025 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 173 Average Difference: -0.029 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 168 Average Difference: -0.142 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 166 Average Difference: -0.003 +/- 0.603 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.195 -0.055 RESID 2 (K): CA 56.090 56.090 56.031 0.059 RESID 2 (K): CB 32.930 32.930 32.589 0.341 RESID 4 (D): C 176.140 176.140 177.058 -0.918 RESID 4 (D): CA 55.530 55.530 54.344 1.186 RESID 4 (D): CB 41.980 41.980 41.602 0.378 RESID 5 (F): N 122.270 122.270 123.740 -1.470 RESID 5 (F): HA 4.179 4.179 4.216 -0.037 RESID 5 (F): C 177.706 177.706 177.617 0.089 RESID 5 (F): CA 61.880 61.880 62.169 -0.288 RESID 5 (F): CB 38.900 38.900 38.801 0.099 RESID 5 (F): H 7.853 7.853 8.871 -1.018 RESID 6 (N): N 114.920 114.920 117.305 -2.385 RESID 6 (N): HA 4.401 4.401 4.524 -0.123 RESID 6 (N): C 176.990 176.990 177.678 -0.688 RESID 6 (N): CA 56.470 56.470 56.553 -0.083 RESID 6 (N): CB 39.223 39.223 38.393 0.830 RESID 6 (N): H 8.051 8.051 8.888 -0.837 RESID 7 (S): N 112.970 112.970 117.333 -4.363 RESID 7 (S): HA 4.435 4.435 4.561 -0.126 RESID 7 (S): C 177.780 177.780 176.713 1.067 RESID 7 (S): CA 61.440 61.440 62.348 -0.908 RESID 7 (S): CB 62.770 62.770 63.243 -0.473 RESID 7 (S): H 8.041 8.041 8.668 -0.627 RESID 8 (F): N 123.560 123.560 124.096 -0.536 RESID 8 (F): HA 4.067 4.067 4.288 -0.221 RESID 8 (F): C 177.959 177.959 177.055 0.904 RESID 8 (F): CA 62.110 62.110 61.890 0.220 RESID 8 (F): CB 38.966 38.966 39.377 -0.411 RESID 8 (F): H 8.364 8.364 8.593 -0.229 RESID 9 (Y): N 122.550 122.550 121.694 0.856 RESID 9 (Y): HA 4.000 4.000 4.021 -0.021 RESID 9 (Y): C 176.360 176.360 176.700 -0.340 RESID 9 (Y): CA 62.010 62.010 62.063 -0.054 RESID 9 (Y): CB 38.200 38.200 38.376 -0.176 RESID 9 (Y): H 8.230 8.230 9.073 -0.843 RESID 10 (Y): N 115.490 115.490 119.364 -3.874 RESID 10 (Y): HA 4.106 4.106 3.944 0.162 RESID 10 (Y): C 180.280 180.280 177.498 2.782 RESID 10 (Y): CA 62.520 62.520 61.612 0.908 RESID 10 (Y): CB 37.930 37.930 38.695 -0.765 RESID 10 (Y): H 7.958 7.958 8.663 -0.705 RESID 11 (T): N 115.140 115.140 116.807 -1.667 RESID 11 (T): HA 3.934 3.934 3.558 0.376 RESID 11 (T): CA 66.560 66.560 66.868 -0.308 RESID 11 (T): CB 68.750 68.750 68.229 0.521 RESID 11 (T): H 8.806 8.806 8.512 0.294 RESID 12 (S): N 120.384 120.384 117.704 2.680 RESID 12 (S): HA 3.346 3.346 4.100 -0.754 RESID 12 (S): C 175.891 175.891 176.158 -0.267 RESID 12 (S): CA 62.740 62.740 62.159 0.581 RESID 12 (S): CB 62.580 62.580 62.882 -0.302 RESID 12 (S): H 8.151 8.151 7.946 0.205 RESID 13 (L): N 121.640 121.640 121.154 0.486 RESID 13 (L): HA 3.801 3.801 3.877 -0.075 RESID 13 (L): C 180.374 180.374 178.645 1.729 RESID 13 (L): CA 58.350 58.350 57.311 1.039 RESID 13 (L): CB 41.410 41.410 41.741 -0.331 RESID 13 (L): H 7.893 7.893 7.720 0.173 RESID 14 (L): N 120.470 120.470 120.383 0.087 RESID 14 (L): HA 4.161 4.161 3.799 0.362 RESID 14 (L): C 179.880 179.880 178.354 1.526 RESID 14 (L): CA 58.000 58.000 57.335 0.665 RESID 14 (L): CB 41.550 41.550 41.569 -0.019 RESID 14 (L): H 7.528 7.528 8.238 -0.710 RESID 15 (Y): N 122.257 122.257 119.632 2.625 RESID 15 (Y): HA 4.265 4.265 4.190 0.075 RESID 15 (Y): C 177.033 177.033 177.628 -0.595 RESID 15 (Y): CA 60.730 60.730 60.266 0.464 RESID 15 (Y): CB 38.100 38.100 38.132 -0.032 RESID 15 (Y): H 8.135 8.135 8.348 -0.213 RESID 16 (L): N 118.440 118.440 116.696 1.744 RESID 16 (L): HA 3.805 3.805 3.801 0.004 RESID 16 (L): C 179.055 179.055 177.698 1.357 RESID 16 (L): CA 57.213 57.213 57.184 0.029 RESID 16 (L): CB 42.065 42.065 41.589 0.476 RESID 16 (L): H 8.452 8.452 7.666 0.786 RESID 17 (S): N 114.450 114.450 111.791 2.659 RESID 17 (S): HA 4.430 4.430 4.366 0.064 RESID 17 (S): C 175.197 175.197 175.938 -0.741 RESID 17 (S): CA 61.040 61.040 60.363 0.677 RESID 17 (S): CB 63.460 63.460 63.766 -0.306 RESID 17 (S): H 7.848 7.848 7.752 0.096 RESID 18 (T): N 110.850 110.850 113.010 -2.160 RESID 18 (T): HA 4.452 4.452 4.272 0.180 RESID 18 (T): C 174.439 174.439 175.220 -0.781 RESID 18 (T): CA 61.421 61.421 63.035 -1.614 RESID 18 (T): CB 69.940 69.940 69.692 0.248 RESID 18 (T): H 7.505 7.505 7.668 -0.163 RESID 19 (L): N 123.180 123.180 123.621 -0.441 RESID 19 (L): HA 4.160 4.160 4.058 0.102 RESID 19 (L): C 176.926 176.926 175.281 1.645 RESID 19 (L): CA 55.290 55.290 55.956 -0.666 RESID 19 (L): CB 42.448 42.448 42.694 -0.246 RESID 19 (L): H 7.095 7.095 7.605 -0.510 RESID 20 (E): N 125.330 125.330 119.939 5.391 RESID 20 (E): HA 4.608 4.608 4.720 -0.112 RESID 20 (E): C 175.915 175.915 174.924 0.991 RESID 20 (E): CA 54.773 54.773 53.486 1.287 RESID 20 (E): CB 29.590 29.590 31.375 -1.785 RESID 20 (E): H 8.535 8.535 8.365 0.170 RESID 21 (P): HA 4.333 4.333 4.207 0.126 RESID 21 (P): C 177.196 177.196 178.340 -1.144 RESID 21 (P): CA 64.780 64.780 65.269 -0.490 RESID 21 (P): CB 31.850 31.850 31.728 0.122 RESID 22 (S): N 111.220 111.220 113.547 -2.327 RESID 22 (S): HA 4.398 4.398 4.221 0.177 RESID 22 (S): C 175.056 175.056 175.577 -0.521 RESID 22 (S): CA 58.530 58.530 60.611 -2.081 RESID 22 (S): CB 63.500 63.500 63.117 0.383 RESID 22 (S): H 7.967 7.967 8.671 -0.704 RESID 23 (T): N 117.440 117.440 109.563 7.877 RESID 23 (T): HA 4.279 4.279 4.494 -0.215 RESID 23 (T): C 174.573 174.573 175.044 -0.471 RESID 23 (T): CA 62.920 62.920 61.727 1.193 RESID 23 (T): CB 69.260 69.260 70.297 -1.037 RESID 23 (T): H 7.936 7.936 7.863 0.073 RESID 24 (S): N 119.820 119.820 119.067 0.753 RESID 24 (S): HA 4.485 4.485 3.932 0.553 RESID 24 (S): C 174.082 174.082 173.151 0.931 RESID 24 (S): CA 58.600 58.600 60.319 -1.719 RESID 24 (S): CB 63.430 63.430 62.625 0.805 RESID 24 (S): H 8.438 8.438 8.303 0.135 RESID 25 (I): N 123.140 123.140 120.470 2.670 RESID 25 (I): HA 4.479 4.479 4.520 -0.041 RESID 25 (I): C 176.472 176.472 176.256 0.216 RESID 25 (I): CA 61.010 61.010 59.929 1.081 RESID 25 (I): CB 39.460 39.460 40.316 -0.856 RESID 25 (I): H 7.870 7.870 8.218 -0.348 RESID 26 (T): N 118.120 118.120 114.905 3.215 RESID 26 (T): HA 4.394 4.394 4.699 -0.305 RESID 26 (T): C 175.540 175.540 175.488 0.052 RESID 26 (T): CA 61.890 61.890 59.955 1.935 RESID 26 (T): CB 71.320 71.320 70.573 0.747 RESID 26 (T): H 8.649 8.649 8.200 0.449 RESID 27 (L): N 123.130 123.130 121.225 1.905 RESID 27 (L): HA 4.089 4.089 4.165 -0.076 RESID 27 (L): C 178.653 178.653 178.141 0.512 RESID 27 (L): CA 58.760 58.760 57.567 1.193 RESID 27 (L): CB 41.180 41.180 41.441 -0.261 RESID 27 (L): H 8.766 8.766 8.623 0.143 RESID 28 (A): N 119.510 119.510 121.124 -1.614 RESID 28 (A): HA 4.263 4.263 4.136 0.127 RESID 28 (A): C 178.218 178.218 180.026 -1.808 RESID 28 (A): CA 55.320 55.320 54.844 0.476 RESID 28 (A): CB 18.120 18.120 18.185 -0.065 RESID 28 (A): H 8.546 8.546 8.313 0.233 RESID 29 (E): N 118.210 118.210 117.831 0.379 RESID 29 (E): HA 4.081 4.081 4.138 -0.057 RESID 29 (E): C 179.929 179.929 179.362 0.567 RESID 29 (E): CA 59.300 59.300 59.177 0.123 RESID 29 (E): CB 30.076 30.076 29.476 0.600 RESID 29 (E): H 7.719 7.719 8.188 -0.469 RESID 30 (R): N 121.350 121.350 120.606 0.744 RESID 30 (R): HA 3.959 3.959 4.043 -0.084 RESID 30 (R): C 177.538 177.538 178.927 -1.389 RESID 30 (R): CA 60.645 60.645 59.801 0.844 RESID 30 (R): CB 31.000 31.000 30.133 0.868 RESID 30 (R): H 8.410 8.410 8.000 0.410 RESID 31 (Q): N 117.670 117.670 119.304 -1.634 RESID 31 (Q): HA 3.952 3.952 4.078 -0.126 RESID 31 (Q): C 178.220 178.220 178.986 -0.766 RESID 31 (Q): CA 58.955 58.955 59.291 -0.336 RESID 31 (Q): CB 28.630 28.630 28.655 -0.025 RESID 31 (Q): H 8.742 8.742 8.394 0.348 RESID 32 (Q): N 117.910 117.910 118.927 -1.017 RESID 32 (Q): HA 3.987 3.987 4.180 -0.193 RESID 32 (Q): C 177.712 177.712 178.753 -1.041 RESID 32 (Q): CA 58.330 58.330 58.472 -0.142 RESID 32 (Q): CB 28.320 28.320 28.491 -0.171 RESID 32 (Q): H 7.732 7.732 7.904 -0.172 RESID 33 (L): N 119.680 119.680 121.546 -1.866 RESID 33 (L): HA 4.404 4.404 4.037 0.367 RESID 33 (L): C 178.876 178.876 177.873 1.003 RESID 33 (L): CA 58.050 58.050 57.651 0.399 RESID 33 (L): CB 41.800 41.800 41.491 0.309 RESID 33 (L): H 7.846 7.846 8.571 -0.725 RESID 34 (A): N 121.660 121.660 121.744 -0.084 RESID 34 (A): HA 3.741 3.741 3.962 -0.221 RESID 34 (A): C 180.025 180.025 179.248 0.777 RESID 34 (A): CA 55.670 55.670 55.343 0.327 RESID 34 (A): CB 18.940 18.940 18.099 0.842 RESID 34 (A): H 8.308 8.308 8.675 -0.367 RESID 35 (Y): N 120.860 120.860 119.670 1.190 RESID 35 (Y): HA 3.758 3.758 3.729 0.029 RESID 35 (Y): C 176.384 176.384 177.470 -1.086 RESID 35 (Y): CA 62.020 62.020 62.010 0.010 RESID 35 (Y): CB 38.460 38.460 38.030 0.430 RESID 35 (Y): H 8.457 8.457 8.266 0.191 RESID 36 (D): N 120.570 120.570 119.349 1.221 RESID 36 (D): HA 4.235 4.235 4.104 0.131 RESID 36 (D): C 180.544 180.544 178.641 1.903 RESID 36 (D): CA 57.940 57.940 57.275 0.665 RESID 36 (D): CB 40.470 40.470 40.858 -0.388 RESID 36 (D): H 9.072 9.072 8.006 1.066 RESID 37 (L): N 123.000 123.000 121.219 1.781 RESID 37 (L): HA 4.146 4.146 4.089 0.057 RESID 37 (L): C 178.743 178.743 178.331 0.412 RESID 37 (L): CA 58.614 58.614 58.537 0.077 RESID 37 (L): CB 42.810 42.810 41.960 0.850 RESID 37 (L): H 9.068 9.068 8.627 0.441 RESID 38 (S): N 116.650 116.650 115.811 0.839 RESID 38 (S): HA 3.680 3.680 4.201 -0.521 RESID 38 (S): C 174.113 174.113 176.808 -2.695 RESID 38 (S): CA 59.430 59.430 62.506 -3.076 RESID 38 (S): CB 63.559 63.559 62.804 0.754 RESID 38 (S): H 7.824 7.824 8.080 -0.256 RESID 39 (I): N 121.198 121.198 122.053 -0.855 RESID 39 (I): HA 3.405 3.405 3.558 -0.153 RESID 39 (I): C 176.113 176.113 177.804 -1.691 RESID 39 (I): CA 62.360 62.360 63.209 -0.849 RESID 39 (I): CB 35.348 35.348 36.526 -1.178 RESID 39 (I): H 8.313 8.313 8.121 0.192 RESID 40 (S): N 115.537 115.537 116.242 -0.705 RESID 40 (S): HA 4.534 4.534 4.189 0.345 RESID 40 (S): C 174.881 174.881 175.393 -0.512 RESID 40 (S): CA 62.520 62.520 62.085 0.435 RESID 40 (S): CB 62.670 62.670 62.996 -0.326 RESID 40 (S): H 7.961 7.961 8.474 -0.513 RESID 41 (A): N 123.360 123.360 121.713 1.647 RESID 41 (A): HA 3.592 3.592 3.981 -0.389 RESID 41 (A): C 178.822 178.822 180.007 -1.185 RESID 41 (A): CA 54.122 54.122 54.226 -0.104 RESID 41 (A): CB 18.390 18.390 18.787 -0.397 RESID 41 (A): H 7.878 7.878 7.721 0.157 RESID 42 (L): N 115.790 115.790 120.487 -4.697 RESID 42 (L): HA 3.576 3.576 4.049 -0.473 RESID 42 (L): C 179.683 179.683 178.224 1.459 RESID 42 (L): CA 58.731 58.731 57.625 1.106 RESID 42 (L): CB 42.210 42.210 42.154 0.056 RESID 42 (L): H 7.737 7.737 8.151 -0.414 RESID 43 (L): N 113.670 113.670 113.765 -0.095 RESID 43 (L): HA 4.007 4.007 4.184 -0.177 RESID 43 (L): C 177.279 177.279 176.666 0.613 RESID 43 (L): CA 54.930 54.930 53.560 1.370 RESID 43 (L): CB 40.820 40.820 40.639 0.181 RESID 43 (L): H 7.798 7.798 7.661 0.137 RESID 44 (G): N 108.270 108.270 108.757 -0.487 RESID 44 (G): C 177.020 177.020 174.069 2.951 RESID 44 (G): CA 46.890 46.890 45.300 1.590 RESID 44 (G): H 7.984 7.984 7.861 0.123 RESID 45 (D): N 128.400 128.400 125.385 3.015 RESID 45 (D): HA 4.559 4.559 4.479 0.080 RESID 45 (D): C 177.183 177.183 176.477 0.706 RESID 45 (D): CA 55.450 55.450 57.198 -1.748 RESID 45 (D): CB 39.790 39.790 41.399 -1.609 RESID 45 (D): H 9.073 9.073 8.654 0.419 RESID 46 (K): N 117.230 117.230 113.020 4.210 RESID 46 (K): HA 4.945 4.945 4.656 0.289 RESID 46 (K): C 176.544 176.544 176.013 0.531 RESID 46 (K): CA 55.610 55.610 55.101 0.509 RESID 46 (K): CB 33.960 33.960 32.606 1.354 RESID 46 (K): H 8.987 8.987 8.092 0.895 RESID 47 (I): N 121.540 121.540 123.765 -2.225 RESID 47 (I): HA 4.097 4.097 3.763 0.334 RESID 47 (I): C 174.082 174.082 173.867 0.215 RESID 47 (I): CA 61.080 61.080 62.014 -0.933 RESID 47 (I): CB 37.008 37.008 37.848 -0.840 RESID 47 (I): H 6.840 6.840 7.264 -0.424 RESID 48 (Y): N 123.820 123.820 125.202 -1.382 RESID 48 (Y): HA 4.309 4.309 4.382 -0.073 RESID 48 (Y): C 173.249 173.249 173.845 -0.596 RESID 48 (Y): CA 57.350 57.350 57.563 -0.213 RESID 48 (Y): CB 39.230 39.230 39.518 -0.288 RESID 48 (Y): H 8.511 8.511 7.835 0.676 RESID 49 (N): N 116.100 116.100 117.444 -1.344 RESID 49 (N): HA 4.451 4.451 4.722 -0.271 RESID 49 (N): C 175.429 175.429 175.071 0.358 RESID 49 (N): CA 53.077 53.077 52.617 0.460 RESID 49 (N): CB 39.916 39.916 38.168 1.748 RESID 49 (N): H 6.906 6.906 7.256 -0.350 RESID 50 (F): N 124.360 124.360 121.550 2.810 RESID 50 (F): HA 5.011 5.011 4.242 0.769 RESID 50 (F): C 176.190 176.190 177.455 -1.265 RESID 50 (F): CA 55.863 55.863 60.757 -4.894 RESID 50 (F): CB 38.482 38.482 38.142 0.340 RESID 50 (F): H 8.980 8.980 8.765 0.215 RESID 51 (G): N 109.740 109.740 108.184 1.556 RESID 51 (G): C 175.758 175.758 175.989 -0.231 RESID 51 (G): CA 48.300 48.300 47.051 1.249 RESID 51 (G): H 8.658 8.658 8.499 0.159 RESID 52 (E): N 120.700 120.700 120.888 -0.188 RESID 52 (E): HA 4.082 4.082 4.201 -0.119 RESID 52 (E): C 178.240 178.240 179.247 -1.007 RESID 52 (E): CA 59.210 59.210 58.825 0.385 RESID 52 (E): CB 29.739 29.739 29.260 0.479 RESID 52 (E): H 8.321 8.321 7.807 0.514 RESID 53 (L): N 119.400 119.400 121.027 -1.627 RESID 53 (L): HA 4.158 4.158 4.361 -0.203 RESID 53 (L): C 178.344 178.344 178.928 -0.584 RESID 53 (L): CA 57.790 57.790 57.510 0.280 RESID 53 (L): CB 42.840 42.840 42.445 0.395 RESID 53 (L): H 7.694 7.694 7.866 -0.172 RESID 54 (L): N 114.230 114.230 118.098 -3.868 RESID 54 (L): HA 3.923 3.923 4.236 -0.313 RESID 54 (L): C 178.643 178.643 178.412 0.231 RESID 54 (L): CA 57.730 57.730 57.331 0.399 RESID 54 (L): CB 41.850 41.850 41.580 0.270 RESID 54 (L): H 8.369 8.369 8.342 0.027 RESID 55 (H): N 113.420 113.420 115.685 -2.265 RESID 55 (H): HA 4.707 4.707 4.687 0.020 RESID 55 (H): C 173.981 173.981 174.720 -0.739 RESID 55 (H): CA 55.520 55.520 55.727 -0.207 RESID 55 (H): CB 29.280 29.280 31.429 -2.149 RESID 55 (H): H 7.569 7.569 7.804 -0.235 RESID 56 (H): N 126.050 126.050 122.715 3.335 RESID 56 (H): HA 4.481 4.481 4.663 -0.182 RESID 56 (H): C 176.705 176.705 174.132 2.573 RESID 56 (H): CA 57.350 57.350 55.223 2.127 RESID 56 (H): CB 31.720 31.720 30.869 0.851 RESID 56 (H): H 8.068 8.068 8.203 -0.135 RESID 57 (P): HA 4.377 4.377 4.450 -0.073 RESID 57 (P): C 179.790 179.790 174.817 4.973 RESID 57 (P): CA 65.440 65.440 63.829 1.611 RESID 57 (P): CB 32.430 32.430 30.051 2.379 RESID 58 (I): N 124.900 124.900 120.717 4.183 RESID 58 (I): HA 4.270 4.270 4.315 -0.045 RESID 58 (I): C 177.782 177.782 176.059 1.723 RESID 58 (I): CA 62.530 62.530 61.935 0.595 RESID 58 (I): CB 38.270 38.270 40.377 -2.107 RESID 58 (I): H 11.871 11.871 8.366 3.505 RESID 59 (M): N 120.230 120.230 120.106 0.124 RESID 59 (M): HA 4.431 4.431 4.222 0.209 RESID 59 (M): C 178.757 178.757 177.963 0.794 RESID 59 (M): CA 55.720 55.720 57.279 -1.559 RESID 59 (M): CB 30.980 30.980 31.161 -0.181 RESID 59 (M): H 8.152 8.152 7.750 0.402 RESID 60 (E): N 119.080 119.080 118.422 0.658 RESID 60 (E): HA 4.008 4.008 3.940 0.068 RESID 60 (E): C 178.242 178.242 178.674 -0.432 RESID 60 (E): CA 58.520 58.520 59.088 -0.568 RESID 60 (E): CB 29.547 29.547 28.633 0.914 RESID 60 (E): H 7.889 7.889 8.811 -0.922 RESID 61 (T): N 106.740 106.740 110.171 -3.431 RESID 61 (T): HA 4.120 4.120 4.229 -0.109 RESID 61 (T): C 176.056 176.056 176.021 0.035 RESID 61 (T): CA 64.520 64.520 64.535 -0.015 RESID 61 (T): CB 69.420 69.420 69.442 -0.022 RESID 61 (T): H 7.558 7.558 7.740 -0.182 RESID 62 (I): N 113.140 113.140 115.624 -2.484 RESID 62 (I): HA 4.587 4.587 4.601 -0.014 RESID 62 (I): C 176.843 176.843 177.368 -0.525 RESID 62 (I): CA 61.790 61.790 62.784 -0.994 RESID 62 (I): CB 40.370 40.370 40.464 -0.094 RESID 62 (I): H 7.235 7.235 7.827 -0.592 RESID 63 (V): N 122.110 122.110 120.312 1.798 RESID 63 (V): HA 3.346 3.346 3.528 -0.182 RESID 63 (V): C 175.165 175.165 177.284 -2.119 RESID 63 (V): CA 64.440 64.440 66.114 -1.673 RESID 63 (V): CB 31.199 31.199 30.489 0.710 RESID 63 (V): H 7.436 7.436 8.294 -0.858 RESID 64 (N): N 116.810 116.810 118.603 -1.793 RESID 64 (N): HA 4.781 4.781 4.417 0.364 RESID 64 (N): C 174.101 174.101 177.135 -3.034 RESID 64 (N): CA 52.900 52.900 56.094 -3.194 RESID 64 (N): CB 38.779 38.779 38.713 0.066 RESID 64 (N): H 8.352 8.352 7.595 0.757 RESID 65 (D): N 120.930 120.930 118.958 1.972 RESID 65 (D): HA 4.880 4.880 4.432 0.448 RESID 65 (D): C 177.534 177.534 176.311 1.223 RESID 65 (D): CA 53.170 53.170 55.738 -2.568 RESID 65 (D): CB 43.100 43.100 41.002 2.098 RESID 65 (D): H 7.453 7.453 8.289 -0.836 RESID 66 (S): HA 4.356 4.356 4.004 0.352 RESID 66 (S): C 176.310 176.310 174.975 1.335 RESID 66 (S): CA 61.350 61.350 60.472 0.878 RESID 66 (S): CB 63.120 63.120 61.595 1.525 RESID 66 (S): H 7.010 7.010 8.113 -1.103 RESID 67 (N): N 120.050 120.050 120.100 -0.050 RESID 67 (N): HA 4.605 4.605 4.408 0.197 RESID 67 (N): C 176.107 176.107 175.033 1.074 RESID 67 (N): CA 55.570 55.570 55.177 0.393 RESID 67 (N): CB 38.600 38.600 38.487 0.113 RESID 67 (N): H 9.014 9.014 7.972 1.042 RESID 68 (Y): N 114.840 114.840 113.764 1.076 RESID 68 (Y): HA 4.519 4.519 4.231 0.288 RESID 68 (Y): C 175.709 175.709 175.474 0.235 RESID 68 (Y): CA 57.610 57.610 55.568 2.042 RESID 68 (Y): CB 39.750 39.750 37.734 2.016 RESID 68 (Y): H 8.276 8.276 7.463 0.813 RESID 69 (D): N 122.810 122.810 122.879 -0.069 RESID 69 (D): HA 4.452 4.452 4.370 0.082 RESID 69 (D): C 178.371 178.371 177.654 0.717 RESID 69 (D): CA 58.630 58.630 58.369 0.261 RESID 69 (D): CB 40.630 40.630 40.932 -0.302 RESID 69 (D): H 7.806 7.806 8.133 -0.327 RESID 70 (W): N 117.270 117.270 118.346 -1.076 RESID 70 (W): HA 4.164 4.164 4.470 -0.306 RESID 70 (W): C 176.090 176.090 177.560 -1.470 RESID 70 (W): CA 58.530 58.530 59.575 -1.045 RESID 70 (W): CB 27.550 27.550 28.340 -0.790 RESID 70 (W): H 8.172 8.172 7.990 0.182 RESID 71 (L): N 125.263 125.263 121.797 3.466 RESID 71 (L): HA 3.240 3.240 3.739 -0.499 RESID 71 (L): C 178.306 178.306 178.403 -0.097 RESID 71 (L): CA 57.610 57.610 57.193 0.417 RESID 71 (L): CB 41.190 41.190 41.013 0.177 RESID 71 (L): H 6.251 6.251 6.326 -0.075 RESID 72 (F): N 117.630 117.630 119.807 -2.177 RESID 72 (F): HA 3.813 3.813 3.969 -0.156 RESID 72 (F): C 178.797 178.797 177.215 1.582 RESID 72 (F): CA 62.571 62.571 62.031 0.540 RESID 72 (F): CB 38.810 38.810 39.105 -0.294 RESID 72 (F): H 6.996 6.996 8.465 -1.469 RESID 73 (Q): N 117.950 117.950 117.880 0.070 RESID 73 (Q): HA 4.066 4.066 3.870 0.196 RESID 73 (Q): C 179.341 179.341 178.253 1.088 RESID 73 (Q): CA 59.090 59.090 59.042 0.048 RESID 73 (Q): CB 28.250 28.250 28.836 -0.586 RESID 73 (Q): H 8.415 8.415 8.508 -0.093 RESID 74 (L): N 122.275 122.275 122.743 -0.468 RESID 74 (L): HA 4.070 4.070 3.997 0.073 RESID 74 (L): C 177.889 177.889 178.215 -0.326 RESID 74 (L): CA 58.570 58.570 57.833 0.737 RESID 74 (L): CB 42.180 42.180 41.726 0.454 RESID 74 (L): H 8.365 8.365 8.221 0.144 RESID 75 (L): N 118.123 118.123 119.199 -1.076 RESID 75 (L): HA 3.727 3.727 3.312 0.415 RESID 75 (L): C 180.172 180.172 178.790 1.382 RESID 75 (L): CA 58.453 58.453 58.130 0.323 RESID 75 (L): CB 42.340 42.340 40.816 1.524 RESID 75 (L): H 8.210 8.210 8.563 -0.353 RESID 76 (N): N 117.960 117.960 117.615 0.345 RESID 76 (N): HA 4.375 4.375 4.158 0.217 RESID 76 (N): C 176.582 176.582 176.979 -0.397 RESID 76 (N): CA 56.960 56.960 56.089 0.871 RESID 76 (N): CB 38.950 38.950 38.002 0.948 RESID 76 (N): H 8.363 8.363 8.160 0.203 RESID 77 (A): N 121.740 121.740 122.285 -0.545 RESID 77 (A): HA 4.167 4.167 4.051 0.116 RESID 77 (A): C 179.988 179.988 180.029 -0.041 RESID 77 (A): CA 55.560 55.560 54.905 0.655 RESID 77 (A): CB 17.330 17.330 18.309 -0.979 RESID 77 (A): H 8.385 8.385 8.253 0.132 RESID 78 (L): N 116.550 116.550 118.003 -1.453 RESID 78 (L): HA 3.653 3.653 3.820 -0.167 RESID 78 (L): C 177.576 177.576 179.130 -1.554 RESID 78 (L): CA 58.984 58.984 57.765 1.219 RESID 78 (L): CB 42.010 42.010 41.788 0.222 RESID 78 (L): H 7.965 7.965 8.188 -0.223 RESID 79 (T): N 113.220 113.220 113.637 -0.417 RESID 79 (T): HA 3.807 3.807 4.298 -0.491 RESID 79 (T): C 176.163 176.163 176.086 0.077 RESID 79 (T): CA 66.980 66.980 65.959 1.022 RESID 79 (T): CB 69.240 69.240 69.420 -0.180 RESID 79 (T): H 7.565 7.565 7.630 -0.065 RESID 80 (V): N 110.800 110.800 113.692 -2.892 RESID 80 (V): HA 4.509 4.509 4.179 0.330 RESID 80 (V): C 176.751 176.751 176.935 -0.184 RESID 80 (V): CA 60.890 60.890 62.028 -1.137 RESID 80 (V): CB 32.005 32.005 31.893 0.112 RESID 80 (V): H 7.792 7.792 7.833 -0.041 RESID 81 (G): N 112.910 112.910 110.077 2.833 RESID 81 (G): C 173.874 173.874 174.148 -0.274 RESID 81 (G): CA 47.280 47.280 45.797 1.482 RESID 81 (G): H 7.506 7.506 7.808 -0.302 RESID 82 (D): N 119.112 119.112 120.893 -1.781 RESID 82 (D): HA 4.840 4.840 4.767 0.073 RESID 82 (D): C 175.706 175.706 176.282 -0.576 RESID 82 (D): CA 51.920 51.920 51.879 0.041 RESID 82 (D): CB 39.950 39.950 39.703 0.248 RESID 82 (D): H 8.254 8.254 7.836 0.418 RESID 83 (F): N 123.870 123.870 124.005 -0.135 RESID 83 (F): HA 3.828 3.828 4.172 -0.344 RESID 83 (F): C 177.950 177.950 176.766 1.184 RESID 83 (F): CA 62.570 62.570 60.788 1.782 RESID 83 (F): CB 39.120 39.120 38.158 0.961 RESID 83 (F): H 8.025 8.025 7.965 0.060 RESID 84 (D): N 119.583 119.583 120.619 -1.036 RESID 84 (D): HA 4.522 4.522 4.324 0.198 RESID 84 (D): C 179.005 179.005 178.612 0.393 RESID 84 (D): CA 57.660 57.660 57.254 0.406 RESID 84 (D): CB 40.560 40.560 40.581 -0.021 RESID 84 (D): H 8.464 8.464 7.327 1.137 RESID 85 (K): N 122.200 122.200 119.850 2.350 RESID 85 (K): HA 4.092 4.092 4.024 0.068 RESID 85 (K): C 178.580 178.580 179.032 -0.452 RESID 85 (K): CA 58.250 58.250 58.919 -0.669 RESID 85 (K): CB 32.310 32.310 32.260 0.050 RESID 85 (K): H 8.009 8.009 8.313 -0.304 RESID 86 (F): N 118.590 118.590 120.969 -2.379 RESID 86 (F): HA 3.836 3.836 4.084 -0.248 RESID 86 (F): C 175.649 175.649 176.688 -1.039 RESID 86 (F): CA 62.410 62.410 61.608 0.802 RESID 86 (F): CB 40.080 40.080 38.924 1.156 RESID 86 (F): H 8.331 8.331 8.711 -0.380 RESID 87 (D): N 117.790 117.790 119.277 -1.487 RESID 87 (D): HA 4.198 4.198 4.037 0.161 RESID 87 (D): C 178.542 178.542 178.517 0.025 RESID 87 (D): CA 57.840 57.840 57.672 0.168 RESID 87 (D): CB 41.890 41.890 40.582 1.308 RESID 87 (D): H 8.560 8.560 8.711 -0.151 RESID 88 (S): N 112.940 112.940 115.849 -2.909 RESID 88 (S): HA 4.153 4.153 4.221 -0.068 RESID 88 (S): C 176.823 176.823 176.048 0.775 RESID 88 (S): CA 61.590 61.590 61.960 -0.370 RESID 88 (S): CB 63.085 63.085 63.159 -0.074 RESID 88 (S): H 7.757 7.757 8.033 -0.276 RESID 89 (L): N 121.710 121.710 121.851 -0.141 RESID 89 (L): HA 4.168 4.168 4.146 0.022 RESID 89 (L): C 180.006 180.006 177.934 2.072 RESID 89 (L): CA 57.830 57.830 57.917 -0.087 RESID 89 (L): CB 43.380 43.380 41.897 1.483 RESID 89 (L): H 8.173 8.173 7.413 0.760 RESID 90 (I): N 119.830 119.830 120.832 -1.002 RESID 90 (I): HA 3.545 3.545 3.414 0.131 RESID 90 (I): C 177.083 177.083 178.490 -1.407 RESID 90 (I): CA 62.910 62.910 64.723 -1.813 RESID 90 (I): CB 36.080 36.080 36.494 -0.414 RESID 90 (I): H 8.424 8.424 8.395 0.029 RESID 91 (K): N 117.980 117.980 117.642 0.338 RESID 91 (K): HA 3.901 3.901 3.961 -0.060 RESID 91 (K): C 178.803 178.803 178.051 0.752 RESID 91 (K): CA 59.510 59.510 59.129 0.381 RESID 91 (K): CB 32.760 32.760 32.284 0.476 RESID 91 (K): H 7.569 7.569 8.173 -0.604 RESID 92 (V): N 115.450 115.450 118.155 -2.705 RESID 92 (V): HA 3.928 3.928 3.957 -0.029 RESID 92 (V): C 177.767 177.767 177.371 0.396 RESID 92 (V): CA 64.550 64.550 65.179 -0.629 RESID 92 (V): CB 32.790 32.790 32.943 -0.153 RESID 92 (V): H 7.432 7.432 7.661 -0.229 RESID 93 (Q): N 117.250 117.250 119.449 -2.199 RESID 93 (Q): HA 3.997 3.997 3.969 0.028 RESID 93 (Q): C 178.756 178.756 178.845 -0.089 RESID 93 (Q): CA 57.560 57.560 57.857 -0.297 RESID 93 (Q): CB 28.670 28.670 28.450 0.220 RESID 93 (Q): H 8.127 8.127 8.558 -0.431 RESID 94 (I): N 118.013 118.013 119.927 -1.914 RESID 94 (I): HA 3.640 3.640 3.774 -0.134 RESID 94 (I): C 176.252 176.252 178.778 -2.526 RESID 94 (I): CA 64.980 64.980 63.514 1.466 RESID 94 (I): CB 37.130 37.130 36.879 0.251 RESID 94 (I): H 8.390 8.390 7.710 0.680 RESID 95 (S): N 112.220 112.220 116.255 -4.035 RESID 95 (S): HA 4.158 4.158 4.158 -0.000 RESID 95 (S): C 174.893 174.893 175.837 -0.944 RESID 95 (S): CA 59.890 59.890 61.057 -1.167 RESID 95 (S): CB 63.170 63.170 62.977 0.193 RESID 95 (S): H 7.227 7.227 8.230 -1.003 RESID 96 (K): N 119.000 119.000 118.462 0.538 RESID 96 (K): HA 4.325 4.325 4.227 0.098 RESID 96 (K): C 175.903 175.903 175.936 -0.033 RESID 96 (K): CA 56.600 56.600 56.833 -0.233 RESID 96 (K): CB 33.940 33.940 33.247 0.693 RESID 96 (K): H 7.250 7.250 7.520 -0.270 RESID 97 (I): N 120.530 120.530 121.005 -0.475 RESID 97 (I): HA 4.599 4.599 4.569 0.030 RESID 97 (I): C 173.784 173.784 174.147 -0.363 RESID 97 (I): CA 57.412 57.412 57.902 -0.490 RESID 97 (I): CB 37.560 37.560 40.069 -2.510 RESID 97 (I): H 7.713 7.713 7.409 0.304 RESID 98 (P): HA 4.293 4.293 4.278 0.015 RESID 98 (P): C 178.885 178.885 178.250 0.635 RESID 98 (P): CA 66.320 66.320 65.825 0.495 RESID 98 (P): CB 32.270 32.270 32.103 0.167 RESID 99 (I): N 115.600 115.600 118.939 -3.339 RESID 99 (I): HA 4.292 4.292 3.894 0.398 RESID 99 (I): C 177.025 177.025 177.571 -0.546 RESID 99 (I): CA 63.780 63.780 64.684 -0.904 RESID 99 (I): CB 38.080 38.080 37.991 0.089 RESID 99 (I): H 8.552 8.552 7.863 0.689 RESID 100 (L): N 119.430 119.430 120.918 -1.488 RESID 100 (L): HA 4.223 4.223 4.085 0.138 RESID 100 (L): C 178.223 178.223 179.450 -1.227 RESID 100 (L): CA 57.110 57.110 57.998 -0.888 RESID 100 (L): CB 42.220 42.220 41.261 0.959 RESID 100 (L): H 7.404 7.404 7.678 -0.274 RESID 101 (A): N 121.390 121.390 121.308 0.082 RESID 101 (A): HA 3.917 3.917 3.970 -0.053 RESID 101 (A): C 181.827 181.827 180.092 1.735 RESID 101 (A): CA 55.410 55.410 54.920 0.489 RESID 101 (A): CB 17.950 17.950 18.155 -0.205 RESID 101 (A): H 7.839 7.839 8.221 -0.382 RESID 102 (Q): N 115.470 115.470 116.746 -1.276 RESID 102 (Q): HA 4.077 4.077 4.035 0.042 RESID 102 (Q): C 176.572 176.572 176.833 -0.261 RESID 102 (Q): CA 57.580 57.580 57.875 -0.295 RESID 102 (Q): CB 28.630 28.630 29.010 -0.380 RESID 102 (Q): H 8.276 8.276 7.855 0.421 RESID 103 (H): N 115.980 115.980 116.012 -0.032 RESID 103 (H): HA 5.124 5.124 4.904 0.220 RESID 103 (H): C 175.326 175.326 174.494 0.832 RESID 103 (H): CA 56.350 56.350 54.753 1.597 RESID 103 (H): CB 30.990 30.990 29.429 1.561 RESID 103 (H): H 7.450 7.450 7.742 -0.292 RESID 104 (E): N 122.920 122.920 122.426 0.494 RESID 104 (E): HA 3.813 3.813 3.969 -0.156 RESID 104 (E): C 177.960 177.960 178.010 -0.050 RESID 104 (E): CA 61.510 61.510 61.097 0.412 RESID 104 (E): CB 29.500 29.500 29.617 -0.117 RESID 104 (E): H 7.332 7.332 7.645 -0.313 RESID 105 (S): N 113.180 113.180 114.416 -1.236 RESID 105 (S): HA 4.234 4.234 4.230 0.004 RESID 105 (S): C 177.512 177.512 176.073 1.439 RESID 105 (S): CA 62.100 62.100 61.528 0.572 RESID 105 (S): CB 62.100 62.100 62.725 -0.625 RESID 105 (S): H 8.931 8.931 8.734 0.197 RESID 106 (F): N 123.770 123.770 123.297 0.473 RESID 106 (F): HA 4.427 4.427 4.373 0.054 RESID 106 (F): C 178.007 178.007 176.526 1.481 RESID 106 (F): CA 61.390 61.390 61.164 0.226 RESID 106 (F): CB 39.130 39.130 39.204 -0.074 RESID 106 (F): H 8.040 8.040 8.008 0.032 RESID 107 (L): N 121.397 121.397 120.607 0.790 RESID 107 (L): HA 4.006 4.006 4.013 -0.007 RESID 107 (L): C 178.165 178.165 179.115 -0.950 RESID 107 (L): CA 58.280 58.280 58.196 0.084 RESID 107 (L): CB 42.169 42.169 41.506 0.663 RESID 107 (L): H 8.481 8.481 8.941 -0.460 RESID 108 (R): N 117.450 117.450 119.737 -2.287 RESID 108 (R): HA 4.139 4.139 3.933 0.206 RESID 108 (R): C 178.343 178.343 178.600 -0.257 RESID 108 (R): CA 59.580 59.580 59.998 -0.418 RESID 108 (R): CB 29.170 29.170 30.189 -1.020 RESID 108 (R): H 8.480 8.480 8.426 0.054 RESID 109 (Q): N 119.098 119.098 118.124 0.974 RESID 109 (Q): HA 4.075 4.075 4.034 0.041 RESID 109 (Q): CA 59.295 59.295 58.329 0.966 RESID 109 (Q): CB 29.508 29.508 28.017 1.491 RESID 109 (Q): H 7.886 7.886 8.400 -0.514 RESID 110 (K): N 121.110 121.110 120.533 0.577 RESID 110 (K): HA 3.988 3.988 4.046 -0.058 RESID 110 (K): C 178.368 178.368 179.213 -0.845 RESID 110 (K): CA 61.550 61.550 58.603 2.946 RESID 110 (K): CB 30.260 30.260 31.901 -1.641 RESID 110 (K): H 8.356 8.356 8.142 0.214 RESID 111 (I): N 116.870 116.870 120.508 -3.638 RESID 111 (I): HA 3.898 3.898 3.839 0.059 RESID 111 (I): C 178.036 178.036 177.736 0.300 RESID 111 (I): CA 65.101 65.101 64.590 0.511 RESID 111 (I): CB 36.915 36.915 37.657 -0.742 RESID 111 (I): H 7.848 7.848 8.372 -0.524 RESID 112 (C): N 123.990 123.990 118.491 5.499 RESID 112 (C): HA 4.081 4.081 4.081 -0.000 RESID 112 (C): C 176.276 176.276 176.545 -0.269 RESID 112 (C): CA 65.400 65.400 63.872 1.528 RESID 112 (C): CB 27.370 27.370 27.449 -0.079 RESID 112 (C): H 7.473 7.473 7.291 0.182 RESID 113 (L): N 120.218 120.218 121.418 -1.200 RESID 113 (L): HA 3.843 3.843 3.898 -0.055 RESID 113 (L): C 178.584 178.584 179.297 -0.713 RESID 113 (L): CA 58.520 58.520 58.185 0.335 RESID 113 (L): CB 42.550 42.550 41.830 0.720 RESID 113 (L): H 8.443 8.443 8.494 -0.051 RESID 114 (M): N 116.910 116.910 117.701 -0.791 RESID 114 (M): HA 3.952 3.952 4.245 -0.293 RESID 114 (M): C 178.724 178.724 177.912 0.812 RESID 114 (M): CA 60.070 60.070 58.915 1.155 RESID 114 (M): CB 32.910 32.910 32.773 0.137 RESID 114 (M): H 8.840 8.840 8.392 0.448 RESID 115 (T): N 115.670 115.670 117.102 -1.432 RESID 115 (T): HA 4.083 4.083 4.029 0.054 RESID 115 (T): C 177.434 177.434 176.378 1.056 RESID 115 (T): CA 66.740 66.740 67.420 -0.680 RESID 115 (T): CB 68.630 68.630 68.388 0.242 RESID 115 (T): H 8.095 8.095 8.006 0.089 RESID 116 (L): N 125.420 125.420 123.117 2.303 RESID 116 (L): HA 3.855 3.855 3.983 -0.128 RESID 116 (L): C 176.903 176.903 177.575 -0.672 RESID 116 (L): CA 58.936 58.936 58.545 0.391 RESID 116 (L): CB 41.676 41.676 41.578 0.098 RESID 116 (L): H 8.164 8.164 7.493 0.671 RESID 117 (I): N 114.740 114.740 116.804 -2.064 RESID 117 (I): HA 3.619 3.619 3.635 -0.016 RESID 117 (I): C 177.806 177.806 177.361 0.445 RESID 117 (I): CA 64.590 64.590 65.129 -0.540 RESID 117 (I): CB 36.360 36.360 37.667 -1.307 RESID 117 (I): H 8.032 8.032 7.169 0.863 RESID 118 (E): N 121.200 121.200 120.577 0.623 RESID 118 (E): HA 4.200 4.200 4.115 0.085 RESID 118 (E): C 178.314 178.314 178.807 -0.493 RESID 118 (E): CA 59.980 59.980 59.614 0.366 RESID 118 (E): CB 29.380 29.380 29.336 0.044 RESID 118 (E): H 8.176 8.176 8.694 -0.518 RESID 119 (T): N 114.460 114.460 117.609 -3.149 RESID 119 (T): HA 3.917 3.917 4.030 -0.113 RESID 119 (T): C 175.551 175.551 176.609 -1.058 RESID 119 (T): CA 67.470 67.470 67.474 -0.004 RESID 119 (T): CB 69.110 69.110 68.477 0.633 RESID 119 (T): H 8.008 8.008 8.320 -0.312 RESID 120 (V): N 118.050 118.050 121.563 -3.513 RESID 120 (V): HA 3.620 3.620 3.711 -0.091 RESID 120 (V): C 178.213 178.213 177.335 0.878 RESID 120 (V): CA 66.020 66.020 66.357 -0.337 RESID 120 (V): CB 31.830 31.830 31.292 0.538 RESID 120 (V): H 7.800 7.800 8.036 -0.236 RESID 121 (F): N 118.360 118.360 120.148 -1.788 RESID 121 (F): HA 4.220 4.220 4.148 0.072 RESID 121 (F): C 178.739 178.739 177.693 1.046 RESID 121 (F): CA 61.540 61.540 61.424 0.116 RESID 121 (F): CB 40.130 40.130 39.340 0.790 RESID 121 (F): H 8.370 8.370 8.080 0.290 RESID 122 (V): N 118.710 118.710 118.404 0.306 RESID 122 (V): HA 3.625 3.625 3.633 -0.008 RESID 122 (V): C 178.247 178.247 177.458 0.789 RESID 122 (V): CA 65.850 65.850 65.226 0.624 RESID 122 (V): CB 31.881 31.881 32.153 -0.272 RESID 122 (V): H 8.959 8.959 8.487 0.472 RESID 123 (K): N 115.960 115.960 116.618 -0.658 RESID 123 (K): HA 4.316 4.316 4.269 0.047 RESID 123 (K): C 176.148 176.148 175.954 0.194 RESID 123 (K): CA 56.530 56.530 55.906 0.624 RESID 123 (K): CB 32.030 32.030 32.481 -0.451 RESID 123 (K): H 7.688 7.688 8.018 -0.330 RESID 124 (N): N 117.440 117.440 116.053 1.387 RESID 124 (N): HA 4.344 4.344 4.381 -0.037 RESID 124 (N): C 174.205 174.205 174.581 -0.376 RESID 124 (N): CA 53.920 53.920 53.853 0.067 RESID 124 (N): CB 37.070 37.070 37.192 -0.122 RESID 124 (N): H 7.560 7.560 7.675 -0.115 RESID 125 (I): N 116.780 116.780 116.569 0.211 RESID 125 (I): HA 4.110 4.110 4.134 -0.024 RESID 125 (I): C 175.909 175.909 176.089 -0.180 RESID 125 (I): CA 61.570 61.570 61.515 0.055 RESID 125 (I): CB 39.970 39.970 38.234 1.736 RESID 125 (I): H 7.658 7.658 7.468 0.190 RESID 126 (R): N 122.400 122.400 121.869 0.531 RESID 126 (R): HA 4.631 4.631 4.571 0.060 RESID 126 (R): C 175.296 175.296 175.945 -0.649 RESID 126 (R): CA 55.210 55.210 55.646 -0.436 RESID 126 (R): CB 31.217 31.217 31.363 -0.146 RESID 126 (R): H 8.658 8.658 8.612 0.046 RESID 127 (M): N 119.870 119.870 118.972 0.898 RESID 127 (M): HA 5.412 5.412 5.345 0.067 RESID 127 (M): C 174.169 174.169 174.209 -0.040 RESID 127 (M): CA 55.130 55.130 53.983 1.147 RESID 127 (M): CB 35.300 35.300 35.723 -0.423 RESID 127 (M): H 7.487 7.487 7.662 -0.175 RESID 128 (L): N 124.940 124.940 125.617 -0.677 RESID 128 (L): HA 4.890 4.890 4.974 -0.084 RESID 128 (L): C 174.857 174.857 175.143 -0.286 RESID 128 (L): CA 54.170 54.170 53.349 0.821 RESID 128 (L): CB 46.090 46.090 47.005 -0.915 RESID 128 (L): H 8.961 8.961 8.688 0.273 RESID 129 (S): N 119.080 119.080 114.215 4.865 RESID 129 (S): HA 5.503 5.503 5.337 0.166 RESID 129 (S): C 176.225 176.225 175.795 0.430 RESID 129 (S): CA 56.630 56.630 56.642 -0.012 RESID 129 (S): CB 66.030 66.030 65.437 0.593 RESID 129 (S): H 9.512 9.512 8.163 1.349 RESID 130 (F): N 120.530 120.530 122.230 -1.700 RESID 130 (F): HA 4.440 4.440 4.112 0.328 RESID 130 (F): C 179.046 179.046 177.561 1.485 RESID 130 (F): CA 58.730 58.730 62.538 -3.808 RESID 130 (F): CB 36.520 36.520 38.649 -2.129 RESID 130 (F): H 8.712 8.712 9.273 -0.561 RESID 131 (E): N 121.180 121.180 119.808 1.372 RESID 131 (E): HA 4.025 4.025 3.805 0.220 RESID 131 (E): C 178.039 178.039 177.996 0.043 RESID 131 (E): CA 59.870 59.870 60.011 -0.141 RESID 131 (E): CB 29.470 29.470 29.404 0.066 RESID 131 (E): H 8.961 8.961 8.601 0.360 RESID 132 (D): N 120.930 120.930 119.786 1.144 RESID 132 (D): HA 4.397 4.397 4.417 -0.020 RESID 132 (D): C 180.369 180.369 178.725 1.644 RESID 132 (D): CA 57.690 57.690 57.145 0.545 RESID 132 (D): CB 40.740 40.740 40.836 -0.096 RESID 132 (D): H 8.369 8.369 7.913 0.456 RESID 133 (I): N 120.360 120.360 119.733 0.627 RESID 133 (I): HA 3.509 3.509 3.595 -0.086 RESID 133 (I): C 178.895 178.895 178.124 0.771 RESID 133 (I): CA 66.280 66.280 65.060 1.220 RESID 133 (I): CB 37.530 37.530 37.723 -0.193 RESID 133 (I): H 8.062 8.062 8.251 -0.189 RESID 134 (S): N 120.050 120.050 116.755 3.295 RESID 134 (S): HA 4.074 4.074 4.224 -0.150 RESID 134 (S): C 176.934 176.934 176.222 0.712 RESID 134 (S): CA 61.240 61.240 61.296 -0.056 RESID 134 (S): CB 63.400 63.400 62.919 0.481 RESID 134 (S): H 8.823 8.823 8.244 0.579 RESID 135 (K): N 119.060 119.060 120.747 -1.687 RESID 135 (K): HA 3.930 3.930 3.808 0.122 RESID 135 (K): C 178.986 178.986 178.161 0.825 RESID 135 (K): CA 59.270 59.270 59.032 0.237 RESID 135 (K): CB 32.470 32.470 32.361 0.109 RESID 135 (K): H 8.258 8.258 7.858 0.400 RESID 136 (A): N 118.350 118.350 120.291 -1.941 RESID 136 (A): HA 4.202 4.202 4.161 0.041 RESID 136 (A): C 178.653 178.653 178.588 0.065 RESID 136 (A): CA 54.480 54.480 54.704 -0.224 RESID 136 (A): CB 18.841 18.841 19.302 -0.462 RESID 136 (A): H 7.538 7.538 7.738 -0.200 RESID 137 (T): N 101.770 101.770 108.161 -6.391 RESID 137 (T): HA 4.274 4.274 4.011 0.263 RESID 137 (T): C 172.932 172.932 175.431 -2.499 RESID 137 (T): CA 61.990 61.990 63.824 -1.834 RESID 137 (T): CB 71.200 71.200 69.700 1.500 RESID 137 (T): H 7.777 7.777 8.090 -0.313 RESID 138 (H): N 113.660 113.660 118.739 -5.079 RESID 138 (H): HA 3.959 3.959 4.114 -0.155 RESID 138 (H): C 173.700 173.700 173.752 -0.052 RESID 138 (H): CA 56.330 56.330 57.494 -1.164 RESID 138 (H): CB 25.410 25.410 28.118 -2.708 RESID 138 (H): H 7.567 7.567 7.811 -0.244 RESID 139 (L): N 120.070 120.070 119.980 0.090 RESID 139 (L): HA 4.843 4.843 4.861 -0.018 RESID 139 (L): C 174.376 174.376 175.261 -0.885 RESID 139 (L): CA 51.870 51.870 51.696 0.174 RESID 139 (L): CB 44.750 44.750 43.489 1.261 RESID 139 (L): H 7.513 7.513 7.490 0.023 RESID 140 (P): HA 4.391 4.391 4.621 -0.230 RESID 140 (P): C 177.985 177.985 178.255 -0.270 RESID 140 (P): CA 62.390 62.390 62.350 0.040 RESID 140 (P): CB 32.070 32.070 32.447 -0.377 RESID 141 (K): N 123.930 123.930 121.013 2.917 RESID 141 (K): HA 3.819 3.819 3.910 -0.091 RESID 141 (K): C 178.083 178.083 178.151 -0.068 RESID 141 (K): CA 60.830 60.830 60.469 0.361 RESID 141 (K): CB 31.890 31.890 32.098 -0.208 RESID 141 (K): H 8.950 8.950 8.512 0.438 RESID 142 (D): N 114.510 114.510 115.699 -1.189 RESID 142 (D): HA 4.495 4.495 4.454 0.041 RESID 142 (D): C 176.656 176.656 177.244 -0.588 RESID 142 (D): CA 55.590 55.590 56.574 -0.984 RESID 142 (D): CB 39.740 39.740 40.705 -0.965 RESID 142 (D): H 8.491 8.491 8.484 0.007 RESID 143 (N): N 116.400 116.400 116.130 0.270 RESID 143 (N): HA 5.066 5.066 4.855 0.211 RESID 143 (N): C 175.954 175.954 177.234 -1.280 RESID 143 (N): CA 53.220 53.220 54.644 -1.424 RESID 143 (N): CB 40.950 40.950 40.190 0.760 RESID 143 (N): H 8.191 8.191 7.955 0.236 RESID 144 (V): N 120.490 120.490 120.818 -0.328 RESID 144 (V): HA 3.323 3.323 3.523 -0.201 RESID 144 (V): C 176.423 176.423 176.646 -0.223 RESID 144 (V): CA 66.990 66.990 66.437 0.553 RESID 144 (V): CB 31.440 31.440 31.457 -0.017 RESID 144 (V): H 7.472 7.472 8.034 -0.562 RESID 145 (E): N 122.340 122.340 119.703 2.637 RESID 145 (E): HA 3.261 3.261 3.930 -0.669 RESID 145 (E): C 177.853 177.853 178.489 -0.636 RESID 145 (E): CA 60.830 60.830 59.731 1.099 RESID 145 (E): CB 28.810 28.810 29.080 -0.270 RESID 145 (E): H 9.141 9.141 8.442 0.699 RESID 146 (H): N 116.970 116.970 118.351 -1.381 RESID 146 (H): HA 4.174 4.174 4.394 -0.220 RESID 146 (H): C 177.947 177.947 177.720 0.227 RESID 146 (H): CA 59.540 59.540 59.148 0.392 RESID 146 (H): CB 30.450 30.450 29.690 0.760 RESID 146 (H): H 8.162 8.162 7.699 0.463 RESID 147 (L): N 120.670 120.670 120.061 0.609 RESID 147 (L): HA 3.960 3.960 4.142 -0.182 RESID 147 (L): C 178.427 178.427 179.384 -0.957 RESID 147 (L): CA 58.270 58.270 57.916 0.354 RESID 147 (L): CB 41.736 41.736 41.100 0.636 RESID 147 (L): H 7.336 7.336 7.452 -0.116 RESID 148 (V): N 118.060 118.060 117.038 1.022 RESID 148 (V): HA 3.223 3.223 3.628 -0.405 RESID 148 (V): C 177.801 177.801 178.091 -0.290 RESID 148 (V): CA 66.961 66.961 66.037 0.924 RESID 148 (V): CB 31.010 31.010 30.601 0.409 RESID 148 (V): H 8.172 8.172 8.051 0.121 RESID 149 (M): N 117.770 117.770 119.532 -1.762 RESID 149 (M): HA 4.123 4.123 4.074 0.049 RESID 149 (M): C 179.823 179.823 178.794 1.029 RESID 149 (M): CA 58.630 58.630 59.360 -0.730 RESID 149 (M): CB 31.496 31.496 32.075 -0.579 RESID 149 (M): H 8.585 8.585 8.105 0.480 RESID 150 (R): N 121.900 121.900 119.705 2.195 RESID 150 (R): HA 4.094 4.094 4.033 0.061 RESID 150 (R): C 177.928 177.928 178.345 -0.417 RESID 150 (R): CA 58.150 58.150 58.960 -0.810 RESID 150 (R): CB 28.750 28.750 29.627 -0.877 RESID 150 (R): H 8.160 8.160 8.290 -0.130 RESID 151 (A): N 121.710 121.710 122.287 -0.577 RESID 151 (A): HA 3.798 3.798 3.943 -0.145 RESID 151 (A): C 179.518 179.518 179.506 0.012 RESID 151 (A): CA 55.740 55.740 55.121 0.619 RESID 151 (A): CB 17.890 17.890 18.243 -0.353 RESID 151 (A): H 8.165 8.165 8.086 0.079 RESID 152 (I): N 118.590 118.590 118.194 0.396 RESID 152 (I): HA 4.382 4.382 3.741 0.641 RESID 152 (I): C 181.439 181.439 179.205 2.234 RESID 152 (I): CA 64.560 64.560 64.639 -0.079 RESID 152 (I): CB 38.700 38.700 37.861 0.839 RESID 152 (I): H 8.331 8.331 7.982 0.349 RESID 153 (S): N 120.250 120.250 116.743 3.507 RESID 153 (S): HA 4.279 4.279 4.220 0.059 RESID 153 (S): C 176.745 176.745 176.091 0.654 RESID 153 (S): CA 62.040 62.040 61.630 0.410 RESID 153 (S): CB 62.930 62.930 63.133 -0.203 RESID 153 (S): H 8.756 8.756 8.110 0.646 RESID 154 (L): N 119.480 119.480 118.068 1.412 RESID 154 (L): HA 4.345 4.345 4.216 0.129 RESID 154 (L): C 177.351 177.351 177.651 -0.300 RESID 154 (L): CA 55.455 55.455 55.614 -0.159 RESID 154 (L): CB 44.000 44.000 41.996 2.004 RESID 154 (L): H 8.129 8.129 7.980 0.149 RESID 155 (G): N 106.990 106.990 106.261 0.729 RESID 155 (G): C 174.867 174.867 175.389 -0.522 RESID 155 (G): CA 45.800 45.800 46.067 -0.267 RESID 155 (G): H 8.023 8.023 7.682 0.341 RESID 156 (L): N 116.510 116.510 117.778 -1.268 RESID 156 (L): HA 4.260 4.260 4.110 0.150 RESID 156 (L): C 175.387 175.387 176.407 -1.020 RESID 156 (L): CA 55.930 55.930 56.163 -0.232 RESID 156 (L): CB 43.220 43.220 42.088 1.132 RESID 156 (L): H 8.101 8.101 7.444 0.657 RESID 157 (L): N 112.790 112.790 110.061 2.729 RESID 157 (L): HA 5.000 5.000 5.306 -0.306 RESID 157 (L): C 175.382 175.382 174.905 0.477 RESID 157 (L): CA 53.640 53.640 53.201 0.439 RESID 157 (L): CB 46.560 46.560 46.006 0.554 RESID 157 (L): H 7.194 7.194 7.302 -0.108 RESID 158 (K): N 121.010 121.010 120.004 1.006 RESID 158 (K): HA 4.795 4.795 4.787 0.008 RESID 158 (K): C 175.461 175.461 175.653 -0.192 RESID 158 (K): CA 56.060 56.060 54.625 1.435 RESID 158 (K): CB 36.190 36.190 33.323 2.867 RESID 158 (K): H 9.056 9.056 8.561 0.495 RESID 159 (G): N 109.800 109.800 111.064 -1.264 RESID 159 (G): C 170.992 170.992 172.830 -1.838 RESID 159 (G): CA 46.140 46.140 45.371 0.769 RESID 159 (G): H 8.287 8.287 8.027 0.260 RESID 160 (S): N 112.940 112.940 113.481 -0.541 RESID 160 (S): HA 4.780 4.780 4.821 -0.041 RESID 160 (S): C 172.525 172.525 172.999 -0.474 RESID 160 (S): CA 56.840 56.840 57.472 -0.632 RESID 160 (S): CB 65.660 65.660 66.522 -0.862 RESID 160 (S): H 8.847 8.847 8.970 -0.123 RESID 161 (I): N 123.020 123.020 121.691 1.329 RESID 161 (I): HA 4.406 4.406 4.359 0.047 RESID 161 (I): C 174.457 174.457 175.298 -0.841 RESID 161 (I): CA 61.419 61.419 59.876 1.543 RESID 161 (I): CB 40.228 40.228 39.271 0.957 RESID 161 (I): H 8.867 8.867 8.550 0.317 RESID 162 (D): N 128.130 128.130 125.383 2.747 RESID 162 (D): HA 4.916 4.916 5.002 -0.086 RESID 162 (D): C 176.575 176.575 176.856 -0.281 RESID 162 (D): CA 51.740 51.740 53.012 -1.272 RESID 162 (D): CB 41.140 41.140 41.000 0.140 RESID 162 (D): H 8.955 8.955 8.827 0.128 RESID 163 (Q): N 123.480 123.480 119.157 4.323 RESID 163 (Q): HA 3.853 3.853 3.477 0.376 RESID 163 (Q): C 177.627 177.627 177.138 0.489 RESID 163 (Q): CA 59.210 59.210 58.414 0.796 RESID 163 (Q): CB 28.920 28.920 28.097 0.823 RESID 163 (Q): H 8.982 8.982 8.533 0.449 RESID 164 (V): N 119.220 119.220 119.837 -0.617 RESID 164 (V): HA 3.683 3.683 3.671 0.012 RESID 164 (V): C 177.519 177.519 177.233 0.286 RESID 164 (V): CA 65.770 65.770 64.905 0.865 RESID 164 (V): CB 31.930 31.930 31.491 0.439 RESID 164 (V): H 7.974 7.974 8.044 -0.070 RESID 165 (N): N 114.430 114.430 116.323 -1.893 RESID 165 (N): HA 4.601 4.601 4.697 -0.096 RESID 165 (N): C 172.795 172.795 174.765 -1.970 RESID 165 (N): CA 52.900 52.900 53.557 -0.657 RESID 165 (N): CB 38.830 38.830 39.297 -0.467 RESID 165 (N): H 7.502 7.502 7.796 -0.294 RESID 166 (E): N 116.970 116.970 113.428 3.542 RESID 166 (E): HA 2.014 2.014 3.659 -1.645 RESID 166 (E): C 174.562 174.562 174.233 0.329 RESID 166 (E): CA 56.228 56.228 57.044 -0.816 RESID 166 (E): CB 26.816 26.816 27.473 -0.657 RESID 166 (E): H 7.268 7.268 7.957 -0.689 RESID 167 (L): N 117.360 117.360 117.712 -0.352 RESID 167 (L): HA 4.998 4.998 5.461 -0.463 RESID 167 (L): C 175.659 175.659 175.889 -0.230 RESID 167 (L): CA 53.670 53.670 53.272 0.398 RESID 167 (L): CB 47.310 47.310 46.486 0.825 RESID 167 (L): H 7.699 7.699 7.930 -0.231 RESID 168 (V): N 125.350 125.350 118.053 7.297 RESID 168 (V): HA 4.839 4.839 4.671 0.168 RESID 168 (V): C 174.792 174.792 174.771 0.021 RESID 168 (V): CA 61.130 61.130 61.084 0.046 RESID 168 (V): CB 34.349 34.349 36.060 -1.711 RESID 168 (V): H 9.445 9.445 9.103 0.342 RESID 169 (T): N 123.020 123.020 121.960 1.060 RESID 169 (T): HA 4.869 4.869 5.194 -0.325 RESID 169 (T): C 173.876 173.876 173.442 0.434 RESID 169 (T): CA 61.580 61.580 61.421 0.159 RESID 169 (T): CB 69.750 69.750 70.028 -0.279 RESID 169 (T): H 8.824 8.824 8.976 -0.152 RESID 170 (I): N 126.700 126.700 126.724 -0.024 RESID 170 (I): HA 4.542 4.542 4.642 -0.100 RESID 170 (I): C 175.672 175.672 175.051 0.621 RESID 170 (I): CA 60.330 60.330 60.120 0.210 RESID 170 (I): CB 39.610 39.610 40.996 -1.386 RESID 170 (I): H 8.911 8.911 8.720 0.191 RESID 171 (S): N 122.780 122.780 118.783 3.997 RESID 171 (S): HA 4.670 4.670 4.751 -0.081 RESID 171 (S): C 174.700 174.700 173.627 1.073 RESID 171 (S): CA 58.280 58.280 58.375 -0.095 RESID 171 (S): CB 64.560 64.560 65.549 -0.989 RESID 171 (S): H 9.242 9.242 9.171 0.071 RESID 172 (W): N 123.970 123.970 120.496 3.474 RESID 172 (W): HA 4.635 4.635 4.908 -0.273 RESID 172 (W): C 172.618 172.618 173.080 -0.462 RESID 172 (W): CA 58.910 58.910 57.910 1.000 RESID 172 (W): CB 31.650 31.650 32.066 -0.416 RESID 172 (W): H 7.929 7.929 7.524 0.405 RESID 173 (V): N 123.660 123.660 123.473 0.187 RESID 173 (V): HA 4.130 4.130 4.233 -0.103 RESID 173 (V): C 170.746 170.746 173.548 -2.802 RESID 173 (V): CA 59.100 59.100 59.938 -0.838 RESID 173 (V): CB 35.220 35.220 34.726 0.494 RESID 173 (V): H 6.764 6.764 7.713 -0.949 RESID 174 (Q): N 126.430 126.430 127.023 -0.593 RESID 174 (Q): HA 3.606 3.606 3.640 -0.034 RESID 174 (Q): C 172.955 172.955 174.327 -1.372 RESID 174 (Q): CA 54.050 54.050 54.551 -0.501 RESID 174 (Q): CB 29.760 29.760 29.357 0.403 RESID 174 (Q): H 7.071 7.071 7.954 -0.883 RESID 175 (P): HA 3.861 3.861 3.955 -0.094 RESID 175 (P): C 175.955 175.955 176.787 -0.832 RESID 175 (P): CA 62.750 62.750 63.074 -0.324 RESID 175 (P): CB 32.400 32.400 32.344 0.056 N HA C CA CB H RESID 4 (D): ----- ----- -0.918 1.186 0.378 ----- RESID 5 (F): -1.470 -0.037 0.089 -0.288 0.099 -1.018 RESID 6 (N): -2.385 -0.123 -0.688 -0.083 0.830 -0.837 RESID 7 (S): -4.363 -0.126 1.067 -0.908 -0.473 -0.627 RESID 8 (F): -0.536 -0.221 0.904 0.220 -0.411 -0.229 RESID 9 (Y): 0.856 -0.021 -0.340 -0.054 -0.176 -0.843 RESID 10 (Y): -3.874 0.162 2.782 0.908 -0.765 -0.705 RESID 11 (T): -1.667 0.376 ----- -0.308 0.521 0.294 RESID 12 (S): 2.680 -0.754 -0.267 0.581 -0.302 0.205 RESID 13 (L): 0.486 -0.075 1.729 1.039 -0.331 0.173 RESID 14 (L): 0.087 0.362 1.526 0.665 -0.019 -0.710 RESID 15 (Y): 2.625 0.075 -0.595 0.464 -0.032 -0.213 RESID 16 (L): 1.744 0.004 1.357 0.029 0.476 0.786 RESID 17 (S): 2.659 0.064 -0.741 0.677 -0.306 0.096 RESID 18 (T): -2.160 0.180 -0.781 -1.614 0.248 -0.163 RESID 19 (L): -0.441 0.102 1.645 -0.666 -0.246 -0.510 RESID 20 (E): 5.391 -0.112 0.991 1.287 -1.785 0.170 RESID 21 (P): ----- 0.126 -1.144 -0.490 0.122 ----- RESID 22 (S): -2.327 0.177 -0.521 -2.081 0.383 -0.704 RESID 23 (T): 7.877 -0.215 -0.471 1.193 -1.037 0.073 RESID 24 (S): 0.753 0.553 0.931 -1.719 0.805 0.135 RESID 25 (I): 2.670 -0.041 0.216 1.081 -0.856 -0.348 RESID 26 (T): 3.215 -0.305 0.052 1.935 0.747 0.449 RESID 27 (L): 1.905 -0.076 0.512 1.193 -0.261 0.143 RESID 28 (A): -1.614 0.127 -1.808 0.476 -0.065 0.233 RESID 29 (E): 0.379 -0.057 0.567 0.123 0.600 -0.469 RESID 30 (R): 0.744 -0.084 -1.389 0.844 0.868 0.410 RESID 31 (Q): -1.634 -0.126 -0.766 -0.336 -0.025 0.348 RESID 32 (Q): -1.017 -0.193 -1.041 -0.142 -0.171 -0.172 RESID 33 (L): -1.866 0.367 1.003 0.399 0.309 -0.725 RESID 34 (A): -0.084 -0.221 0.777 0.327 0.842 -0.367 RESID 35 (Y): 1.190 0.029 -1.086 0.010 0.430 0.191 RESID 36 (D): 1.221 0.131 1.903 0.665 -0.388 1.066 RESID 37 (L): 1.781 0.057 0.412 0.077 0.850 0.441 RESID 38 (S): 0.839 -0.521 -2.695 -3.076 0.754 -0.256 RESID 39 (I): -0.855 -0.153 -1.691 -0.849 -1.178 0.192 RESID 40 (S): -0.705 0.345 -0.512 0.435 -0.326 -0.513 RESID 41 (A): 1.647 -0.389 -1.185 -0.104 -0.397 0.157 RESID 42 (L): -4.697 -0.473 1.459 1.106 0.056 -0.414 RESID 43 (L): -0.095 -0.177 0.613 1.370 0.181 0.137 RESID 44 (G): -0.487 ----- 2.951 1.590 ----- 0.123 RESID 45 (D): 3.015 0.080 0.706 -1.748 -1.609 0.419 RESID 46 (K): 4.210 0.289 0.531 0.509 1.354 0.895 RESID 47 (I): -2.225 0.334 0.215 -0.933 -0.840 -0.424 RESID 48 (Y): -1.382 -0.073 -0.596 -0.213 -0.288 0.676 RESID 49 (N): -1.344 -0.271 0.358 0.460 1.748 -0.350 RESID 50 (F): 2.810 0.769 -1.265 -4.894 0.340 0.215 RESID 51 (G): 1.556 ----- -0.231 1.249 ----- 0.159 RESID 52 (E): -0.188 -0.119 -1.007 0.385 0.479 0.514 RESID 53 (L): -1.627 -0.203 -0.584 0.280 0.395 -0.172 RESID 54 (L): -3.868 -0.313 0.231 0.399 0.270 0.027 RESID 55 (H): -2.265 0.020 -0.739 -0.207 -2.149 -0.235 RESID 56 (H): 3.335 -0.182 2.573 2.127 0.851 -0.135 RESID 57 (P): ----- -0.073 4.973 1.611 2.379 ----- RESID 58 (I): 4.183 -0.045 1.723 0.595 -2.107 3.505 RESID 59 (M): 0.124 0.209 0.794 -1.559 -0.181 0.402 RESID 60 (E): 0.658 0.068 -0.432 -0.568 0.914 -0.922 RESID 61 (T): -3.431 -0.109 0.035 -0.015 -0.022 -0.182 RESID 62 (I): -2.484 -0.014 -0.525 -0.994 -0.094 -0.592 RESID 63 (V): 1.798 -0.182 -2.119 -1.673 0.710 -0.858 RESID 64 (N): -1.793 0.364 -3.034 -3.194 0.066 0.757 RESID 65 (D): 1.972 0.448 1.223 -2.568 2.098 -0.836 RESID 66 (S): ----- 0.352 1.335 0.878 1.525 -1.103 RESID 67 (N): -0.050 0.197 1.074 0.393 0.113 1.042 RESID 68 (Y): 1.076 0.288 0.235 2.042 2.016 0.813 RESID 69 (D): -0.069 0.082 0.717 0.261 -0.302 -0.327 RESID 70 (W): -1.076 -0.306 -1.470 -1.045 -0.790 0.182 RESID 71 (L): 3.466 -0.499 -0.097 0.417 0.177 -0.075 RESID 72 (F): -2.177 -0.156 1.582 0.540 -0.294 -1.469 RESID 73 (Q): 0.070 0.196 1.088 0.048 -0.586 -0.093 RESID 74 (L): -0.468 0.073 -0.326 0.737 0.454 0.144 RESID 75 (L): -1.076 0.415 1.382 0.323 1.524 -0.353 RESID 76 (N): 0.345 0.217 -0.397 0.871 0.948 0.203 RESID 77 (A): -0.545 0.116 -0.041 0.655 -0.979 0.132 RESID 78 (L): -1.453 -0.167 -1.554 1.219 0.222 -0.223 RESID 79 (T): -0.417 -0.491 0.077 1.022 -0.180 -0.065 RESID 80 (V): -2.892 0.330 -0.184 -1.137 0.112 -0.041 RESID 81 (G): 2.833 ----- -0.274 1.482 ----- -0.302 RESID 82 (D): -1.781 0.073 -0.576 0.041 0.248 0.418 RESID 83 (F): -0.135 -0.344 1.184 1.782 0.961 0.060 RESID 84 (D): -1.036 0.198 0.393 0.406 -0.021 1.137 RESID 85 (K): 2.350 0.068 -0.452 -0.669 0.050 -0.304 RESID 86 (F): -2.379 -0.248 -1.039 0.802 1.156 -0.380 RESID 87 (D): -1.487 0.161 0.025 0.168 1.308 -0.151 RESID 88 (S): -2.909 -0.068 0.775 -0.370 -0.074 -0.276 RESID 89 (L): -0.141 0.022 2.072 -0.087 1.483 0.760 RESID 90 (I): -1.002 0.131 -1.407 -1.813 -0.414 0.029 RESID 91 (K): 0.338 -0.060 0.752 0.381 0.476 -0.604 RESID 92 (V): -2.705 -0.029 0.396 -0.629 -0.153 -0.229 RESID 93 (Q): -2.199 0.028 -0.089 -0.297 0.220 -0.431 RESID 94 (I): -1.914 -0.134 -2.526 1.466 0.251 0.680 RESID 95 (S): -4.035 -0.000 -0.944 -1.167 0.193 -1.003 RESID 96 (K): 0.538 0.098 -0.033 -0.233 0.693 -0.270 RESID 97 (I): -0.475 0.030 -0.363 -0.490 -2.510 0.304 RESID 98 (P): ----- 0.015 0.635 0.495 0.167 ----- RESID 99 (I): -3.339 0.398 -0.546 -0.904 0.089 0.689 RESID 100 (L): -1.488 0.138 -1.227 -0.888 0.959 -0.274 RESID 101 (A): 0.082 -0.053 1.735 0.489 -0.205 -0.382 RESID 102 (Q): -1.276 0.042 -0.261 -0.295 -0.380 0.421 RESID 103 (H): -0.032 0.220 0.832 1.597 1.561 -0.292 RESID 104 (E): 0.494 -0.156 -0.050 0.412 -0.117 -0.313 RESID 105 (S): -1.236 0.004 1.439 0.572 -0.625 0.197 RESID 106 (F): 0.473 0.054 1.481 0.226 -0.074 0.032 RESID 107 (L): 0.790 -0.007 -0.950 0.084 0.663 -0.460 RESID 108 (R): -2.287 0.206 -0.257 -0.418 -1.020 0.054 RESID 109 (Q): 0.974 0.041 ----- 0.966 1.491 -0.514 RESID 110 (K): 0.577 -0.058 -0.845 2.946 -1.641 0.214 RESID 111 (I): -3.638 0.059 0.300 0.511 -0.742 -0.524 RESID 112 (C): 5.499 -0.000 -0.269 1.528 -0.079 0.182 RESID 113 (L): -1.200 -0.055 -0.713 0.335 0.720 -0.051 RESID 114 (M): -0.791 -0.293 0.812 1.155 0.137 0.448 RESID 115 (T): -1.432 0.054 1.056 -0.680 0.242 0.089 RESID 116 (L): 2.303 -0.128 -0.672 0.391 0.098 0.671 RESID 117 (I): -2.064 -0.016 0.445 -0.540 -1.307 0.863 RESID 118 (E): 0.623 0.085 -0.493 0.366 0.044 -0.518 RESID 119 (T): -3.149 -0.113 -1.058 -0.004 0.633 -0.312 RESID 120 (V): -3.513 -0.091 0.878 -0.337 0.538 -0.236 RESID 121 (F): -1.788 0.072 1.046 0.116 0.790 0.290 RESID 122 (V): 0.306 -0.008 0.789 0.624 -0.272 0.472 RESID 123 (K): -0.658 0.047 0.194 0.624 -0.451 -0.330 RESID 124 (N): 1.387 -0.037 -0.376 0.067 -0.122 -0.115 RESID 125 (I): 0.211 -0.024 -0.180 0.055 1.736 0.190 RESID 126 (R): 0.531 0.060 -0.649 -0.436 -0.146 0.046 RESID 127 (M): 0.898 0.067 -0.040 1.147 -0.423 -0.175 RESID 128 (L): -0.677 -0.084 -0.286 0.821 -0.915 0.273 RESID 129 (S): 4.865 0.166 0.430 -0.012 0.593 1.349 RESID 130 (F): -1.700 0.328 1.485 -3.808 -2.129 -0.561 RESID 131 (E): 1.372 0.220 0.043 -0.141 0.066 0.360 RESID 132 (D): 1.144 -0.020 1.644 0.545 -0.096 0.456 RESID 133 (I): 0.627 -0.086 0.771 1.220 -0.193 -0.189 RESID 134 (S): 3.295 -0.150 0.712 -0.056 0.481 0.579 RESID 135 (K): -1.687 0.122 0.825 0.237 0.109 0.400 RESID 136 (A): -1.941 0.041 0.065 -0.224 -0.462 -0.200 RESID 137 (T): -6.391 0.263 -2.499 -1.834 1.500 -0.313 RESID 138 (H): -5.079 -0.155 -0.052 -1.164 -2.708 -0.244 RESID 139 (L): 0.090 -0.018 -0.885 0.174 1.261 0.023 RESID 140 (P): ----- -0.230 -0.270 0.040 -0.377 ----- RESID 141 (K): 2.917 -0.091 -0.068 0.361 -0.208 0.438 RESID 142 (D): -1.189 0.041 -0.588 -0.984 -0.965 0.007 RESID 143 (N): 0.270 0.211 -1.280 -1.424 0.760 0.236 RESID 144 (V): -0.328 -0.201 -0.223 0.553 -0.017 -0.562 RESID 145 (E): 2.637 -0.669 -0.636 1.099 -0.270 0.699 RESID 146 (H): -1.381 -0.220 0.227 0.392 0.760 0.463 RESID 147 (L): 0.609 -0.182 -0.957 0.354 0.636 -0.116 RESID 148 (V): 1.022 -0.405 -0.290 0.924 0.409 0.121 RESID 149 (M): -1.762 0.049 1.029 -0.730 -0.579 0.480 RESID 150 (R): 2.195 0.061 -0.417 -0.810 -0.877 -0.130 RESID 151 (A): -0.577 -0.145 0.012 0.619 -0.353 0.079 RESID 152 (I): 0.396 0.641 2.234 -0.079 0.839 0.349 RESID 153 (S): 3.507 0.059 0.654 0.410 -0.203 0.646 RESID 154 (L): 1.412 0.129 -0.300 -0.159 2.004 0.149 RESID 155 (G): 0.729 ----- -0.522 -0.267 ----- 0.341 RESID 156 (L): -1.268 0.150 -1.020 -0.232 1.132 0.657 RESID 157 (L): 2.729 -0.306 0.477 0.439 0.554 -0.108 RESID 158 (K): 1.006 0.008 -0.192 1.435 2.867 0.495 RESID 159 (G): -1.264 ----- -1.838 0.769 ----- 0.260 RESID 160 (S): -0.541 -0.041 -0.474 -0.632 -0.862 -0.123 RESID 161 (I): 1.329 0.047 -0.841 1.543 0.957 0.317 RESID 162 (D): 2.747 -0.086 -0.281 -1.272 0.140 0.128 RESID 163 (Q): 4.323 0.376 0.489 0.796 0.823 0.449 RESID 164 (V): -0.617 0.012 0.286 0.865 0.439 -0.070 RESID 165 (N): -1.893 -0.096 -1.970 -0.657 -0.467 -0.294 RESID 166 (E): 3.542 -1.645 0.329 -0.816 -0.657 -0.689 RESID 167 (L): -0.352 -0.463 -0.230 0.398 0.825 -0.231 RESID 168 (V): 7.297 0.168 0.021 0.046 -1.711 0.342 RESID 169 (T): 1.060 -0.325 0.434 0.159 -0.279 -0.152 RESID 170 (I): -0.024 -0.100 0.621 0.210 -1.386 0.191 RESID 171 (S): 3.997 -0.081 1.073 -0.095 -0.989 0.071 RESID 172 (W): 3.474 -0.273 -0.462 1.000 -0.416 0.405 RESID 173 (V): 0.187 -0.103 -2.802 -0.838 0.494 -0.949 RESID 174 (Q): -0.593 -0.034 -1.372 -0.501 0.403 -0.883 RESID 175 (P): ----- -0.094 -0.832 -0.324 0.056 ----- DATA CS_STAT_INFO N RMS: 2.297 ppm Count: 165 Average Difference: -0.042 +/- 2.303 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 177 Average Difference: 0.011 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 170 Average Difference: -0.025 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 173 Average Difference: -0.074 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 168 Average Difference: -0.093 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 166 Average Difference: -0.014 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.350 -0.210 RESID 2 (K): CA 56.090 56.090 58.593 -2.503 RESID 2 (K): CB 32.930 32.930 32.697 0.233 RESID 4 (D): C 176.140 176.140 178.283 -2.143 RESID 4 (D): CA 55.530 55.530 57.045 -1.515 RESID 4 (D): CB 41.980 41.980 40.858 1.122 RESID 5 (F): N 122.270 122.270 117.752 4.518 RESID 5 (F): HA 4.179 4.179 4.319 -0.140 RESID 5 (F): C 177.706 177.706 177.581 0.125 RESID 5 (F): CA 61.880 61.880 62.281 -0.401 RESID 5 (F): CB 38.900 38.900 38.090 0.811 RESID 5 (F): H 7.853 7.853 8.454 -0.601 RESID 6 (N): N 114.920 114.920 118.373 -3.453 RESID 6 (N): HA 4.401 4.401 4.449 -0.048 RESID 6 (N): C 176.990 176.990 177.592 -0.602 RESID 6 (N): CA 56.470 56.470 56.416 0.054 RESID 6 (N): CB 39.223 39.223 37.999 1.224 RESID 6 (N): H 8.051 8.051 8.625 -0.574 RESID 7 (S): N 112.970 112.970 117.593 -4.623 RESID 7 (S): HA 4.435 4.435 4.250 0.185 RESID 7 (S): C 177.780 177.780 176.861 0.919 RESID 7 (S): CA 61.440 61.440 61.610 -0.170 RESID 7 (S): CB 62.770 62.770 63.183 -0.413 RESID 7 (S): H 8.041 8.041 8.159 -0.118 RESID 8 (F): N 123.560 123.560 123.736 -0.176 RESID 8 (F): HA 4.067 4.067 4.225 -0.158 RESID 8 (F): C 177.959 177.959 177.111 0.848 RESID 8 (F): CA 62.110 62.110 61.519 0.591 RESID 8 (F): CB 38.966 38.966 39.285 -0.319 RESID 8 (F): H 8.364 8.364 8.559 -0.195 RESID 9 (Y): N 122.550 122.550 121.484 1.066 RESID 9 (Y): HA 4.000 4.000 4.017 -0.017 RESID 9 (Y): C 176.360 176.360 176.707 -0.347 RESID 9 (Y): CA 62.010 62.010 62.188 -0.179 RESID 9 (Y): CB 38.200 38.200 38.373 -0.173 RESID 9 (Y): H 8.230 8.230 8.996 -0.766 RESID 10 (Y): N 115.490 115.490 119.347 -3.857 RESID 10 (Y): HA 4.106 4.106 3.993 0.113 RESID 10 (Y): C 180.280 180.280 177.581 2.699 RESID 10 (Y): CA 62.520 62.520 61.463 1.057 RESID 10 (Y): CB 37.930 37.930 38.865 -0.935 RESID 10 (Y): H 7.958 7.958 8.385 -0.427 RESID 11 (T): N 115.140 115.140 116.314 -1.174 RESID 11 (T): HA 3.934 3.934 3.703 0.231 RESID 11 (T): CA 66.560 66.560 66.876 -0.317 RESID 11 (T): CB 68.750 68.750 67.838 0.911 RESID 11 (T): H 8.806 8.806 8.600 0.206 RESID 12 (S): N 120.384 120.384 118.444 1.940 RESID 12 (S): HA 3.346 3.346 4.119 -0.773 RESID 12 (S): C 175.891 175.891 176.413 -0.522 RESID 12 (S): CA 62.740 62.740 62.365 0.375 RESID 12 (S): CB 62.580 62.580 62.741 -0.161 RESID 12 (S): H 8.151 8.151 8.072 0.079 RESID 13 (L): N 121.640 121.640 121.972 -0.332 RESID 13 (L): HA 3.801 3.801 3.851 -0.050 RESID 13 (L): C 180.374 180.374 178.754 1.620 RESID 13 (L): CA 58.350 58.350 57.815 0.535 RESID 13 (L): CB 41.410 41.410 41.431 -0.021 RESID 13 (L): H 7.893 7.893 7.794 0.099 RESID 14 (L): N 120.470 120.470 120.193 0.277 RESID 14 (L): HA 4.161 4.161 3.718 0.443 RESID 14 (L): C 179.880 179.880 178.651 1.229 RESID 14 (L): CA 58.000 58.000 57.986 0.014 RESID 14 (L): CB 41.550 41.550 41.567 -0.017 RESID 14 (L): H 7.528 7.528 8.212 -0.684 RESID 15 (Y): N 122.257 122.257 120.959 1.298 RESID 15 (Y): HA 4.265 4.265 4.245 0.020 RESID 15 (Y): C 177.033 177.033 178.175 -1.142 RESID 15 (Y): CA 60.730 60.730 61.135 -0.405 RESID 15 (Y): CB 38.100 38.100 38.584 -0.484 RESID 15 (Y): H 8.135 8.135 8.409 -0.274 RESID 16 (L): N 118.440 118.440 119.281 -0.841 RESID 16 (L): HA 3.805 3.805 3.916 -0.111 RESID 16 (L): C 179.055 179.055 178.768 0.287 RESID 16 (L): CA 57.213 57.213 57.762 -0.549 RESID 16 (L): CB 42.065 42.065 41.417 0.648 RESID 16 (L): H 8.452 8.452 7.899 0.553 RESID 17 (S): N 114.450 114.450 115.545 -1.095 RESID 17 (S): HA 4.430 4.430 4.312 0.118 RESID 17 (S): C 175.197 175.197 175.410 -0.213 RESID 17 (S): CA 61.040 61.040 61.164 -0.124 RESID 17 (S): CB 63.460 63.460 63.290 0.170 RESID 17 (S): H 7.848 7.848 8.225 -0.377 RESID 18 (T): N 110.850 110.850 110.581 0.269 RESID 18 (T): HA 4.452 4.452 4.311 0.141 RESID 18 (T): C 174.439 174.439 174.120 0.319 RESID 18 (T): CA 61.421 61.421 60.992 0.429 RESID 18 (T): CB 69.940 69.940 69.621 0.319 RESID 18 (T): H 7.505 7.505 7.390 0.115 RESID 19 (L): N 123.180 123.180 124.184 -1.004 RESID 19 (L): HA 4.160 4.160 3.968 0.192 RESID 19 (L): C 176.926 176.926 175.912 1.014 RESID 19 (L): CA 55.290 55.290 56.192 -0.902 RESID 19 (L): CB 42.448 42.448 41.892 0.556 RESID 19 (L): H 7.095 7.095 7.334 -0.239 RESID 20 (E): N 125.330 125.330 124.819 0.511 RESID 20 (E): HA 4.608 4.608 4.741 -0.133 RESID 20 (E): C 175.915 175.915 174.665 1.250 RESID 20 (E): CA 54.773 54.773 53.501 1.272 RESID 20 (E): CB 29.590 29.590 31.734 -2.144 RESID 20 (E): H 8.535 8.535 7.875 0.660 RESID 21 (P): HA 4.333 4.333 4.363 -0.030 RESID 21 (P): C 177.196 177.196 176.853 0.343 RESID 21 (P): CA 64.780 64.780 64.897 -0.117 RESID 21 (P): CB 31.850 31.850 31.886 -0.036 RESID 22 (S): N 111.220 111.220 112.197 -0.977 RESID 22 (S): HA 4.398 4.398 4.315 0.083 RESID 22 (S): C 175.056 175.056 174.619 0.437 RESID 22 (S): CA 58.530 58.530 59.397 -0.867 RESID 22 (S): CB 63.500 63.500 63.216 0.284 RESID 22 (S): H 7.967 7.967 8.516 -0.549 RESID 23 (T): N 117.440 117.440 112.911 4.529 RESID 23 (T): HA 4.279 4.279 4.654 -0.375 RESID 23 (T): C 174.573 174.573 172.351 2.222 RESID 23 (T): CA 62.920 62.920 60.643 2.277 RESID 23 (T): CB 69.260 69.260 71.513 -2.253 RESID 23 (T): H 7.936 7.936 7.735 0.201 RESID 24 (S): N 119.820 119.820 115.378 4.442 RESID 24 (S): HA 4.485 4.485 5.024 -0.539 RESID 24 (S): C 174.082 174.082 173.026 1.056 RESID 24 (S): CA 58.600 58.600 57.667 0.933 RESID 24 (S): CB 63.430 63.430 65.274 -1.844 RESID 24 (S): H 8.438 8.438 8.323 0.115 RESID 25 (I): N 123.140 123.140 117.760 5.380 RESID 25 (I): HA 4.479 4.479 4.572 -0.093 RESID 25 (I): C 176.472 176.472 175.107 1.365 RESID 25 (I): CA 61.010 61.010 60.396 0.614 RESID 25 (I): CB 39.460 39.460 40.827 -1.367 RESID 25 (I): H 7.870 7.870 8.273 -0.403 RESID 26 (T): N 118.120 118.120 113.109 5.011 RESID 26 (T): HA 4.394 4.394 4.549 -0.155 RESID 26 (T): C 175.540 175.540 174.581 0.959 RESID 26 (T): CA 61.890 61.890 60.507 1.383 RESID 26 (T): CB 71.320 71.320 71.563 -0.243 RESID 26 (T): H 8.649 8.649 8.095 0.554 RESID 27 (L): N 123.130 123.130 121.860 1.270 RESID 27 (L): HA 4.089 4.089 4.000 0.089 RESID 27 (L): C 178.653 178.653 178.051 0.602 RESID 27 (L): CA 58.760 58.760 58.235 0.525 RESID 27 (L): CB 41.180 41.180 41.826 -0.646 RESID 27 (L): H 8.766 8.766 8.490 0.276 RESID 28 (A): N 119.510 119.510 120.953 -1.443 RESID 28 (A): HA 4.263 4.263 4.002 0.261 RESID 28 (A): C 178.218 178.218 179.504 -1.286 RESID 28 (A): CA 55.320 55.320 55.076 0.244 RESID 28 (A): CB 18.120 18.120 18.101 0.019 RESID 28 (A): H 8.546 8.546 8.313 0.233 RESID 29 (E): N 118.210 118.210 118.338 -0.128 RESID 29 (E): HA 4.081 4.081 4.060 0.021 RESID 29 (E): C 179.929 179.929 179.434 0.495 RESID 29 (E): CA 59.300 59.300 59.448 -0.148 RESID 29 (E): CB 30.076 30.076 29.454 0.622 RESID 29 (E): H 7.719 7.719 8.212 -0.493 RESID 30 (R): N 121.350 121.350 120.028 1.322 RESID 30 (R): HA 3.959 3.959 4.039 -0.080 RESID 30 (R): C 177.538 177.538 178.907 -1.369 RESID 30 (R): CA 60.645 60.645 59.614 1.032 RESID 30 (R): CB 31.000 31.000 30.119 0.881 RESID 30 (R): H 8.410 8.410 8.347 0.063 RESID 31 (Q): N 117.670 117.670 119.424 -1.754 RESID 31 (Q): HA 3.952 3.952 3.950 0.002 RESID 31 (Q): C 178.220 178.220 178.691 -0.471 RESID 31 (Q): CA 58.955 58.955 59.337 -0.382 RESID 31 (Q): CB 28.630 28.630 28.572 0.058 RESID 31 (Q): H 8.742 8.742 8.479 0.263 RESID 32 (Q): N 117.910 117.910 118.881 -0.971 RESID 32 (Q): HA 3.987 3.987 4.018 -0.031 RESID 32 (Q): C 177.712 177.712 178.693 -0.981 RESID 32 (Q): CA 58.330 58.330 58.444 -0.114 RESID 32 (Q): CB 28.320 28.320 28.346 -0.026 RESID 32 (Q): H 7.732 7.732 8.072 -0.340 RESID 33 (L): N 119.680 119.680 121.497 -1.817 RESID 33 (L): HA 4.404 4.404 4.042 0.362 RESID 33 (L): C 178.876 178.876 177.867 1.009 RESID 33 (L): CA 58.050 58.050 57.525 0.525 RESID 33 (L): CB 41.800 41.800 41.427 0.373 RESID 33 (L): H 7.846 7.846 8.378 -0.532 RESID 34 (A): N 121.660 121.660 122.417 -0.757 RESID 34 (A): HA 3.741 3.741 3.971 -0.230 RESID 34 (A): C 180.025 180.025 179.374 0.651 RESID 34 (A): CA 55.670 55.670 55.134 0.536 RESID 34 (A): CB 18.940 18.940 18.036 0.904 RESID 34 (A): H 8.308 8.308 8.519 -0.211 RESID 35 (Y): N 120.860 120.860 119.472 1.388 RESID 35 (Y): HA 3.758 3.758 3.849 -0.091 RESID 35 (Y): C 176.384 176.384 177.318 -0.934 RESID 35 (Y): CA 62.020 62.020 62.030 -0.010 RESID 35 (Y): CB 38.460 38.460 38.071 0.389 RESID 35 (Y): H 8.457 8.457 8.446 0.011 RESID 36 (D): N 120.570 120.570 119.299 1.271 RESID 36 (D): HA 4.235 4.235 4.135 0.100 RESID 36 (D): C 180.544 180.544 178.592 1.952 RESID 36 (D): CA 57.940 57.940 57.325 0.615 RESID 36 (D): CB 40.470 40.470 40.895 -0.425 RESID 36 (D): H 9.072 9.072 8.341 0.731 RESID 37 (L): N 123.000 123.000 121.354 1.646 RESID 37 (L): HA 4.146 4.146 4.082 0.064 RESID 37 (L): C 178.743 178.743 178.334 0.409 RESID 37 (L): CA 58.614 58.614 58.672 -0.058 RESID 37 (L): CB 42.810 42.810 41.984 0.826 RESID 37 (L): H 9.068 9.068 8.563 0.505 RESID 38 (S): N 116.650 116.650 115.723 0.927 RESID 38 (S): HA 3.680 3.680 4.244 -0.564 RESID 38 (S): C 174.113 174.113 176.885 -2.772 RESID 38 (S): CA 59.430 59.430 62.512 -3.082 RESID 38 (S): CB 63.559 63.559 62.895 0.664 RESID 38 (S): H 7.824 7.824 8.026 -0.202 RESID 39 (I): N 121.198 121.198 122.588 -1.390 RESID 39 (I): HA 3.405 3.405 3.599 -0.194 RESID 39 (I): C 176.113 176.113 177.695 -1.582 RESID 39 (I): CA 62.360 62.360 63.527 -1.167 RESID 39 (I): CB 35.348 35.348 36.519 -1.171 RESID 39 (I): H 8.313 8.313 8.351 -0.038 RESID 40 (S): N 115.537 115.537 115.855 -0.318 RESID 40 (S): HA 4.534 4.534 4.054 0.480 RESID 40 (S): C 174.881 174.881 175.496 -0.615 RESID 40 (S): CA 62.520 62.520 61.965 0.555 RESID 40 (S): CB 62.670 62.670 62.890 -0.220 RESID 40 (S): H 7.961 7.961 8.443 -0.482 RESID 41 (A): N 123.360 123.360 122.308 1.052 RESID 41 (A): HA 3.592 3.592 3.775 -0.183 RESID 41 (A): C 178.822 178.822 180.207 -1.385 RESID 41 (A): CA 54.122 54.122 54.323 -0.201 RESID 41 (A): CB 18.390 18.390 18.671 -0.281 RESID 41 (A): H 7.878 7.878 7.754 0.124 RESID 42 (L): N 115.790 115.790 120.671 -4.881 RESID 42 (L): HA 3.576 3.576 4.009 -0.433 RESID 42 (L): C 179.683 179.683 178.524 1.159 RESID 42 (L): CA 58.731 58.731 58.522 0.209 RESID 42 (L): CB 42.210 42.210 42.077 0.133 RESID 42 (L): H 7.737 7.737 8.423 -0.686 RESID 43 (L): N 113.670 113.670 114.643 -0.973 RESID 43 (L): HA 4.007 4.007 4.226 -0.219 RESID 43 (L): C 177.279 177.279 177.376 -0.097 RESID 43 (L): CA 54.930 54.930 54.670 0.260 RESID 43 (L): CB 40.820 40.820 40.906 -0.085 RESID 43 (L): H 7.798 7.798 7.877 -0.079 RESID 44 (G): N 108.270 108.270 107.444 0.826 RESID 44 (G): C 177.020 177.020 174.849 2.171 RESID 44 (G): CA 46.890 46.890 44.831 2.059 RESID 44 (G): H 7.984 7.984 7.369 0.615 RESID 45 (D): N 128.400 128.400 123.606 4.794 RESID 45 (D): HA 4.559 4.559 4.601 -0.042 RESID 45 (D): C 177.183 177.183 176.457 0.726 RESID 45 (D): CA 55.450 55.450 56.749 -1.299 RESID 45 (D): CB 39.790 39.790 41.261 -1.471 RESID 45 (D): H 9.073 9.073 8.800 0.273 RESID 46 (K): N 117.230 117.230 112.958 4.272 RESID 46 (K): HA 4.945 4.945 4.399 0.546 RESID 46 (K): C 176.544 176.544 175.061 1.483 RESID 46 (K): CA 55.610 55.610 55.401 0.209 RESID 46 (K): CB 33.960 33.960 32.111 1.849 RESID 46 (K): H 8.987 8.987 7.799 1.188 RESID 47 (I): N 121.540 121.540 120.942 0.598 RESID 47 (I): HA 4.097 4.097 3.536 0.561 RESID 47 (I): C 174.082 174.082 173.709 0.373 RESID 47 (I): CA 61.080 61.080 61.878 -0.798 RESID 47 (I): CB 37.008 37.008 37.686 -0.678 RESID 47 (I): H 6.840 6.840 7.663 -0.823 RESID 48 (Y): N 123.820 123.820 122.731 1.089 RESID 48 (Y): HA 4.309 4.309 4.259 0.050 RESID 48 (Y): C 173.249 173.249 175.556 -2.307 RESID 48 (Y): CA 57.350 57.350 57.925 -0.575 RESID 48 (Y): CB 39.230 39.230 40.270 -1.040 RESID 48 (Y): H 8.511 8.511 8.192 0.319 RESID 49 (N): N 116.100 116.100 120.854 -4.754 RESID 49 (N): HA 4.451 4.451 4.666 -0.215 RESID 49 (N): C 175.429 175.429 175.182 0.247 RESID 49 (N): CA 53.077 53.077 51.479 1.598 RESID 49 (N): CB 39.916 39.916 36.215 3.700 RESID 49 (N): H 6.906 6.906 8.301 -1.395 RESID 50 (F): N 124.360 124.360 119.972 4.388 RESID 50 (F): HA 5.011 5.011 4.191 0.820 RESID 50 (F): C 176.190 176.190 177.586 -1.396 RESID 50 (F): CA 55.863 55.863 61.287 -5.424 RESID 50 (F): CB 38.482 38.482 38.292 0.190 RESID 50 (F): H 8.980 8.980 8.091 0.889 RESID 51 (G): N 109.740 109.740 108.160 1.580 RESID 51 (G): C 175.758 175.758 176.391 -0.633 RESID 51 (G): CA 48.300 48.300 47.532 0.768 RESID 51 (G): H 8.658 8.658 8.682 -0.024 RESID 52 (E): N 120.700 120.700 122.655 -1.955 RESID 52 (E): HA 4.082 4.082 4.277 -0.195 RESID 52 (E): C 178.240 178.240 179.442 -1.202 RESID 52 (E): CA 59.210 59.210 59.247 -0.037 RESID 52 (E): CB 29.739 29.739 29.528 0.211 RESID 52 (E): H 8.321 8.321 8.075 0.246 RESID 53 (L): N 119.400 119.400 123.105 -3.705 RESID 53 (L): HA 4.158 4.158 4.155 0.003 RESID 53 (L): C 178.344 178.344 178.859 -0.515 RESID 53 (L): CA 57.790 57.790 58.066 -0.275 RESID 53 (L): CB 42.840 42.840 42.054 0.786 RESID 53 (L): H 7.694 7.694 7.628 0.066 RESID 54 (L): N 114.230 114.230 118.347 -4.117 RESID 54 (L): HA 3.923 3.923 4.176 -0.253 RESID 54 (L): C 178.643 178.643 177.050 1.593 RESID 54 (L): CA 57.730 57.730 56.910 0.820 RESID 54 (L): CB 41.850 41.850 41.943 -0.093 RESID 54 (L): H 8.369 8.369 8.687 -0.318 RESID 55 (H): N 113.420 113.420 113.460 -0.040 RESID 55 (H): HA 4.707 4.707 4.909 -0.202 RESID 55 (H): C 173.981 173.981 174.489 -0.508 RESID 55 (H): CA 55.520 55.520 55.483 0.037 RESID 55 (H): CB 29.280 29.280 31.081 -1.801 RESID 55 (H): H 7.569 7.569 7.732 -0.163 RESID 56 (H): N 126.050 126.050 123.133 2.917 RESID 56 (H): HA 4.481 4.481 4.730 -0.249 RESID 56 (H): C 176.705 176.705 175.302 1.403 RESID 56 (H): CA 57.350 57.350 54.971 2.380 RESID 56 (H): CB 31.720 31.720 31.694 0.026 RESID 56 (H): H 8.068 8.068 7.899 0.169 RESID 57 (P): HA 4.377 4.377 4.328 0.049 RESID 57 (P): C 179.790 179.790 177.932 1.858 RESID 57 (P): CA 65.440 65.440 64.252 1.188 RESID 57 (P): CB 32.430 32.430 31.700 0.730 RESID 58 (I): N 124.900 124.900 121.384 3.516 RESID 58 (I): HA 4.270 4.270 3.842 0.428 RESID 58 (I): C 177.782 177.782 176.770 1.012 RESID 58 (I): CA 62.530 62.530 63.182 -0.652 RESID 58 (I): CB 38.270 38.270 37.776 0.494 RESID 58 (I): H 11.871 11.871 7.483 4.388 RESID 59 (M): N 120.230 120.230 116.147 4.083 RESID 59 (M): HA 4.431 4.431 4.277 0.154 RESID 59 (M): C 178.757 178.757 178.262 0.495 RESID 59 (M): CA 55.720 55.720 55.988 -0.268 RESID 59 (M): CB 30.980 30.980 30.885 0.095 RESID 59 (M): H 8.152 8.152 8.126 0.026 RESID 60 (E): N 119.080 119.080 118.987 0.093 RESID 60 (E): HA 4.008 4.008 3.871 0.137 RESID 60 (E): C 178.242 178.242 177.974 0.268 RESID 60 (E): CA 58.520 58.520 59.159 -0.639 RESID 60 (E): CB 29.547 29.547 28.613 0.934 RESID 60 (E): H 7.889 7.889 7.984 -0.095 RESID 61 (T): N 106.740 106.740 111.026 -4.286 RESID 61 (T): HA 4.120 4.120 4.063 0.057 RESID 61 (T): C 176.056 176.056 175.989 0.067 RESID 61 (T): CA 64.520 64.520 64.753 -0.233 RESID 61 (T): CB 69.420 69.420 68.945 0.475 RESID 61 (T): H 7.558 7.558 7.621 -0.063 RESID 62 (I): N 113.140 113.140 115.295 -2.155 RESID 62 (I): HA 4.587 4.587 4.499 0.088 RESID 62 (I): C 176.843 176.843 177.270 -0.427 RESID 62 (I): CA 61.790 61.790 61.968 -0.178 RESID 62 (I): CB 40.370 40.370 39.443 0.927 RESID 62 (I): H 7.235 7.235 7.567 -0.332 RESID 63 (V): N 122.110 122.110 119.930 2.180 RESID 63 (V): HA 3.346 3.346 3.745 -0.399 RESID 63 (V): C 175.165 175.165 176.626 -1.461 RESID 63 (V): CA 64.440 64.440 65.064 -0.624 RESID 63 (V): CB 31.199 31.199 31.567 -0.367 RESID 63 (V): H 7.436 7.436 7.824 -0.388 RESID 64 (N): N 116.810 116.810 115.487 1.323 RESID 64 (N): HA 4.781 4.781 4.559 0.222 RESID 64 (N): C 174.101 174.101 174.955 -0.854 RESID 64 (N): CA 52.900 52.900 53.718 -0.818 RESID 64 (N): CB 38.779 38.779 38.831 -0.052 RESID 64 (N): H 8.352 8.352 7.585 0.767 RESID 65 (D): N 120.930 120.930 119.189 1.741 RESID 65 (D): HA 4.880 4.880 4.894 -0.014 RESID 65 (D): C 177.534 177.534 176.654 0.880 RESID 65 (D): CA 53.170 53.170 52.919 0.251 RESID 65 (D): CB 43.100 43.100 42.707 0.393 RESID 65 (D): H 7.453 7.453 7.777 -0.324 RESID 66 (S): HA 4.356 4.356 4.080 0.276 RESID 66 (S): C 176.310 176.310 175.678 0.632 RESID 66 (S): CA 61.350 61.350 61.332 0.018 RESID 66 (S): CB 63.120 63.120 63.302 -0.182 RESID 66 (S): H 7.010 7.010 8.897 -1.887 RESID 67 (N): N 120.050 120.050 119.171 0.879 RESID 67 (N): HA 4.605 4.605 4.475 0.130 RESID 67 (N): C 176.107 176.107 176.414 -0.307 RESID 67 (N): CA 55.570 55.570 55.517 0.053 RESID 67 (N): CB 38.600 38.600 38.673 -0.073 RESID 67 (N): H 9.014 9.014 8.138 0.876 RESID 68 (Y): N 114.840 114.840 113.974 0.866 RESID 68 (Y): HA 4.519 4.519 4.232 0.287 RESID 68 (Y): C 175.709 175.709 176.435 -0.726 RESID 68 (Y): CA 57.610 57.610 57.571 0.040 RESID 68 (Y): CB 39.750 39.750 40.209 -0.459 RESID 68 (Y): H 8.276 8.276 8.269 0.007 RESID 69 (D): N 122.810 122.810 122.987 -0.177 RESID 69 (D): HA 4.452 4.452 4.349 0.103 RESID 69 (D): C 178.371 178.371 177.292 1.079 RESID 69 (D): CA 58.630 58.630 57.562 1.067 RESID 69 (D): CB 40.630 40.630 40.732 -0.102 RESID 69 (D): H 7.806 7.806 8.748 -0.942 RESID 70 (W): N 117.270 117.270 118.812 -1.542 RESID 70 (W): HA 4.164 4.164 4.442 -0.278 RESID 70 (W): C 176.090 176.090 177.481 -1.391 RESID 70 (W): CA 58.530 58.530 59.344 -0.814 RESID 70 (W): CB 27.550 27.550 28.189 -0.639 RESID 70 (W): H 8.172 8.172 7.393 0.779 RESID 71 (L): N 125.263 125.263 121.614 3.649 RESID 71 (L): HA 3.240 3.240 3.705 -0.465 RESID 71 (L): C 178.306 178.306 178.423 -0.117 RESID 71 (L): CA 57.610 57.610 57.233 0.377 RESID 71 (L): CB 41.190 41.190 41.081 0.109 RESID 71 (L): H 6.251 6.251 6.879 -0.628 RESID 72 (F): N 117.630 117.630 119.752 -2.122 RESID 72 (F): HA 3.813 3.813 4.021 -0.208 RESID 72 (F): C 178.797 178.797 177.230 1.567 RESID 72 (F): CA 62.571 62.571 61.765 0.806 RESID 72 (F): CB 38.810 38.810 39.028 -0.218 RESID 72 (F): H 6.996 6.996 7.501 -0.505 RESID 73 (Q): N 117.950 117.950 118.624 -0.674 RESID 73 (Q): HA 4.066 4.066 3.861 0.205 RESID 73 (Q): C 179.341 179.341 178.320 1.021 RESID 73 (Q): CA 59.090 59.090 58.895 0.195 RESID 73 (Q): CB 28.250 28.250 28.744 -0.494 RESID 73 (Q): H 8.415 8.415 8.575 -0.160 RESID 74 (L): N 122.275 122.275 122.387 -0.112 RESID 74 (L): HA 4.070 4.070 3.970 0.100 RESID 74 (L): C 177.889 177.889 178.528 -0.639 RESID 74 (L): CA 58.570 58.570 58.032 0.538 RESID 74 (L): CB 42.180 42.180 42.074 0.106 RESID 74 (L): H 8.365 8.365 8.014 0.351 RESID 75 (L): N 118.123 118.123 119.176 -1.053 RESID 75 (L): HA 3.727 3.727 3.594 0.133 RESID 75 (L): C 180.172 180.172 178.865 1.307 RESID 75 (L): CA 58.453 58.453 58.194 0.259 RESID 75 (L): CB 42.340 42.340 41.188 1.151 RESID 75 (L): H 8.210 8.210 8.568 -0.358 RESID 76 (N): N 117.960 117.960 117.958 0.002 RESID 76 (N): HA 4.375 4.375 4.171 0.204 RESID 76 (N): C 176.582 176.582 177.047 -0.465 RESID 76 (N): CA 56.960 56.960 56.169 0.791 RESID 76 (N): CB 38.950 38.950 37.821 1.129 RESID 76 (N): H 8.363 8.363 8.079 0.284 RESID 77 (A): N 121.740 121.740 122.202 -0.462 RESID 77 (A): HA 4.167 4.167 4.027 0.140 RESID 77 (A): C 179.988 179.988 179.977 0.011 RESID 77 (A): CA 55.560 55.560 54.922 0.638 RESID 77 (A): CB 17.330 17.330 18.344 -1.014 RESID 77 (A): H 8.385 8.385 7.894 0.491 RESID 78 (L): N 116.550 116.550 118.065 -1.515 RESID 78 (L): HA 3.653 3.653 3.881 -0.228 RESID 78 (L): C 177.576 177.576 178.802 -1.226 RESID 78 (L): CA 58.984 58.984 57.857 1.127 RESID 78 (L): CB 42.010 42.010 41.647 0.363 RESID 78 (L): H 7.965 7.965 8.500 -0.535 RESID 79 (T): N 113.220 113.220 113.847 -0.627 RESID 79 (T): HA 3.807 3.807 4.185 -0.378 RESID 79 (T): C 176.163 176.163 176.088 0.075 RESID 79 (T): CA 66.980 66.980 66.499 0.481 RESID 79 (T): CB 69.240 69.240 69.213 0.027 RESID 79 (T): H 7.565 7.565 7.841 -0.276 RESID 80 (V): N 110.800 110.800 114.347 -3.547 RESID 80 (V): HA 4.509 4.509 4.162 0.347 RESID 80 (V): C 176.751 176.751 177.283 -0.532 RESID 80 (V): CA 60.890 60.890 62.477 -1.587 RESID 80 (V): CB 32.005 32.005 31.860 0.145 RESID 80 (V): H 7.792 7.792 7.765 0.027 RESID 81 (G): N 112.910 112.910 109.766 3.144 RESID 81 (G): C 173.874 173.874 174.102 -0.228 RESID 81 (G): CA 47.280 47.280 45.520 1.760 RESID 81 (G): H 7.506 7.506 7.689 -0.183 RESID 82 (D): N 119.112 119.112 121.586 -2.474 RESID 82 (D): HA 4.840 4.840 4.648 0.192 RESID 82 (D): C 175.706 175.706 176.202 -0.496 RESID 82 (D): CA 51.920 51.920 51.216 0.704 RESID 82 (D): CB 39.950 39.950 39.853 0.097 RESID 82 (D): H 8.254 8.254 8.174 0.080 RESID 83 (F): N 123.870 123.870 123.055 0.815 RESID 83 (F): HA 3.828 3.828 4.021 -0.193 RESID 83 (F): C 177.950 177.950 176.930 1.020 RESID 83 (F): CA 62.570 62.570 60.511 2.059 RESID 83 (F): CB 39.120 39.120 38.104 1.016 RESID 83 (F): H 8.025 8.025 7.679 0.346 RESID 84 (D): N 119.583 119.583 120.486 -0.903 RESID 84 (D): HA 4.522 4.522 4.374 0.148 RESID 84 (D): C 179.005 179.005 178.468 0.537 RESID 84 (D): CA 57.660 57.660 57.407 0.253 RESID 84 (D): CB 40.560 40.560 40.667 -0.107 RESID 84 (D): H 8.464 8.464 7.513 0.951 RESID 85 (K): N 122.200 122.200 119.759 2.441 RESID 85 (K): HA 4.092 4.092 4.111 -0.019 RESID 85 (K): C 178.580 178.580 179.059 -0.479 RESID 85 (K): CA 58.250 58.250 58.358 -0.108 RESID 85 (K): CB 32.310 32.310 32.091 0.219 RESID 85 (K): H 8.009 8.009 8.212 -0.203 RESID 86 (F): N 118.590 118.590 121.516 -2.926 RESID 86 (F): HA 3.836 3.836 4.076 -0.240 RESID 86 (F): C 175.649 175.649 176.699 -1.050 RESID 86 (F): CA 62.410 62.410 61.601 0.809 RESID 86 (F): CB 40.080 40.080 38.861 1.219 RESID 86 (F): H 8.331 8.331 8.772 -0.441 RESID 87 (D): N 117.790 117.790 119.093 -1.303 RESID 87 (D): HA 4.198 4.198 4.206 -0.008 RESID 87 (D): C 178.542 178.542 178.515 0.027 RESID 87 (D): CA 57.840 57.840 57.581 0.259 RESID 87 (D): CB 41.890 41.890 40.749 1.141 RESID 87 (D): H 8.560 8.560 8.637 -0.077 RESID 88 (S): N 112.940 112.940 116.221 -3.281 RESID 88 (S): HA 4.153 4.153 4.234 -0.081 RESID 88 (S): C 176.823 176.823 175.931 0.892 RESID 88 (S): CA 61.590 61.590 62.123 -0.533 RESID 88 (S): CB 63.085 63.085 63.270 -0.186 RESID 88 (S): H 7.757 7.757 8.174 -0.417 RESID 89 (L): N 121.710 121.710 120.849 0.861 RESID 89 (L): HA 4.168 4.168 4.058 0.110 RESID 89 (L): C 180.006 180.006 178.129 1.877 RESID 89 (L): CA 57.830 57.830 57.822 0.008 RESID 89 (L): CB 43.380 43.380 42.107 1.273 RESID 89 (L): H 8.173 8.173 7.533 0.640 RESID 90 (I): N 119.830 119.830 120.326 -0.496 RESID 90 (I): HA 3.545 3.545 3.356 0.189 RESID 90 (I): C 177.083 177.083 178.207 -1.124 RESID 90 (I): CA 62.910 62.910 65.563 -2.653 RESID 90 (I): CB 36.080 36.080 37.315 -1.235 RESID 90 (I): H 8.424 8.424 8.245 0.179 RESID 91 (K): N 117.980 117.980 118.212 -0.232 RESID 91 (K): HA 3.901 3.901 3.952 -0.051 RESID 91 (K): C 178.803 178.803 177.788 1.015 RESID 91 (K): CA 59.510 59.510 59.173 0.337 RESID 91 (K): CB 32.760 32.760 32.285 0.475 RESID 91 (K): H 7.569 7.569 8.229 -0.660 RESID 92 (V): N 115.450 115.450 118.685 -3.235 RESID 92 (V): HA 3.928 3.928 3.871 0.057 RESID 92 (V): C 177.767 177.767 177.597 0.170 RESID 92 (V): CA 64.550 64.550 64.877 -0.327 RESID 92 (V): CB 32.790 32.790 32.581 0.209 RESID 92 (V): H 7.432 7.432 7.671 -0.239 RESID 93 (Q): N 117.250 117.250 119.115 -1.865 RESID 93 (Q): HA 3.997 3.997 3.895 0.102 RESID 93 (Q): C 178.756 178.756 178.806 -0.050 RESID 93 (Q): CA 57.560 57.560 58.145 -0.585 RESID 93 (Q): CB 28.670 28.670 28.533 0.137 RESID 93 (Q): H 8.127 8.127 8.405 -0.278 RESID 94 (I): N 118.013 118.013 119.715 -1.702 RESID 94 (I): HA 3.640 3.640 3.675 -0.035 RESID 94 (I): C 176.252 176.252 178.835 -2.583 RESID 94 (I): CA 64.980 64.980 64.850 0.130 RESID 94 (I): CB 37.130 37.130 37.541 -0.411 RESID 94 (I): H 8.390 8.390 7.987 0.403 RESID 95 (S): N 112.220 112.220 116.079 -3.859 RESID 95 (S): HA 4.158 4.158 4.151 0.007 RESID 95 (S): C 174.893 174.893 175.734 -0.841 RESID 95 (S): CA 59.890 59.890 60.942 -1.052 RESID 95 (S): CB 63.170 63.170 62.898 0.272 RESID 95 (S): H 7.227 7.227 8.075 -0.848 RESID 96 (K): N 119.000 119.000 118.406 0.594 RESID 96 (K): HA 4.325 4.325 4.196 0.129 RESID 96 (K): C 175.903 175.903 175.979 -0.076 RESID 96 (K): CA 56.600 56.600 56.960 -0.360 RESID 96 (K): CB 33.940 33.940 33.209 0.731 RESID 96 (K): H 7.250 7.250 7.438 -0.188 RESID 97 (I): N 120.530 120.530 120.973 -0.443 RESID 97 (I): HA 4.599 4.599 4.546 0.053 RESID 97 (I): C 173.784 173.784 174.112 -0.328 RESID 97 (I): CA 57.412 57.412 57.900 -0.488 RESID 97 (I): CB 37.560 37.560 40.082 -2.522 RESID 97 (I): H 7.713 7.713 7.496 0.217 RESID 98 (P): HA 4.293 4.293 4.274 0.019 RESID 98 (P): C 178.885 178.885 178.294 0.591 RESID 98 (P): CA 66.320 66.320 65.844 0.476 RESID 98 (P): CB 32.270 32.270 32.104 0.166 RESID 99 (I): N 115.600 115.600 118.063 -2.463 RESID 99 (I): HA 4.292 4.292 3.844 0.448 RESID 99 (I): C 177.025 177.025 177.424 -0.399 RESID 99 (I): CA 63.780 63.780 64.243 -0.463 RESID 99 (I): CB 38.080 38.080 38.072 0.008 RESID 99 (I): H 8.552 8.552 7.997 0.555 RESID 100 (L): N 119.430 119.430 119.609 -0.179 RESID 100 (L): HA 4.223 4.223 3.691 0.532 RESID 100 (L): C 178.223 178.223 179.112 -0.889 RESID 100 (L): CA 57.110 57.110 57.544 -0.434 RESID 100 (L): CB 42.220 42.220 41.180 1.040 RESID 100 (L): H 7.404 7.404 7.503 -0.099 RESID 101 (A): N 121.390 121.390 121.365 0.025 RESID 101 (A): HA 3.917 3.917 3.917 0.000 RESID 101 (A): C 181.827 181.827 179.982 1.845 RESID 101 (A): CA 55.410 55.410 54.753 0.657 RESID 101 (A): CB 17.950 17.950 18.019 -0.069 RESID 101 (A): H 7.839 7.839 8.087 -0.248 RESID 102 (Q): N 115.470 115.470 116.437 -0.967 RESID 102 (Q): HA 4.077 4.077 4.187 -0.110 RESID 102 (Q): C 176.572 176.572 176.961 -0.389 RESID 102 (Q): CA 57.580 57.580 57.846 -0.266 RESID 102 (Q): CB 28.630 28.630 29.328 -0.698 RESID 102 (Q): H 8.276 8.276 7.759 0.517 RESID 103 (H): N 115.980 115.980 113.045 2.935 RESID 103 (H): HA 5.124 5.124 5.095 0.029 RESID 103 (H): C 175.326 175.326 174.349 0.977 RESID 103 (H): CA 56.350 56.350 54.249 2.101 RESID 103 (H): CB 30.990 30.990 29.688 1.302 RESID 103 (H): H 7.450 7.450 7.761 -0.311 RESID 104 (E): N 122.920 122.920 122.870 0.050 RESID 104 (E): HA 3.813 3.813 3.811 0.002 RESID 104 (E): C 177.960 177.960 177.818 0.142 RESID 104 (E): CA 61.510 61.510 60.864 0.646 RESID 104 (E): CB 29.500 29.500 29.454 0.046 RESID 104 (E): H 7.332 7.332 7.695 -0.363 RESID 105 (S): N 113.180 113.180 115.375 -2.195 RESID 105 (S): HA 4.234 4.234 4.297 -0.063 RESID 105 (S): C 177.512 177.512 176.706 0.806 RESID 105 (S): CA 62.100 62.100 61.086 1.014 RESID 105 (S): CB 62.100 62.100 62.921 -0.821 RESID 105 (S): H 8.931 8.931 8.580 0.351 RESID 106 (F): N 123.770 123.770 123.753 0.017 RESID 106 (F): HA 4.427 4.427 4.505 -0.078 RESID 106 (F): C 178.007 178.007 176.988 1.019 RESID 106 (F): CA 61.390 61.390 59.577 1.813 RESID 106 (F): CB 39.130 39.130 39.149 -0.019 RESID 106 (F): H 8.040 8.040 7.662 0.378 RESID 107 (L): N 121.397 121.397 121.007 0.390 RESID 107 (L): HA 4.006 4.006 3.896 0.110 RESID 107 (L): C 178.165 178.165 178.958 -0.793 RESID 107 (L): CA 58.280 58.280 58.036 0.244 RESID 107 (L): CB 42.169 42.169 41.413 0.756 RESID 107 (L): H 8.481 8.481 8.225 0.256 RESID 108 (R): N 117.450 117.450 119.915 -2.465 RESID 108 (R): HA 4.139 4.139 4.018 0.121 RESID 108 (R): C 178.343 178.343 178.365 -0.022 RESID 108 (R): CA 59.580 59.580 60.156 -0.576 RESID 108 (R): CB 29.170 29.170 30.173 -1.003 RESID 108 (R): H 8.480 8.480 8.583 -0.103 RESID 109 (Q): N 119.098 119.098 118.071 1.027 RESID 109 (Q): HA 4.075 4.075 4.055 0.020 RESID 109 (Q): CA 59.295 59.295 59.305 -0.010 RESID 109 (Q): CB 29.508 29.508 28.666 0.842 RESID 109 (Q): H 7.886 7.886 8.440 -0.554 RESID 110 (K): N 121.110 121.110 121.185 -0.075 RESID 110 (K): HA 3.988 3.988 4.203 -0.215 RESID 110 (K): C 178.368 178.368 179.022 -0.654 RESID 110 (K): CA 61.550 61.550 58.829 2.721 RESID 110 (K): CB 30.260 30.260 31.864 -1.605 RESID 110 (K): H 8.356 8.356 7.993 0.363 RESID 111 (I): N 116.870 116.870 120.473 -3.603 RESID 111 (I): HA 3.898 3.898 3.759 0.139 RESID 111 (I): C 178.036 178.036 177.112 0.924 RESID 111 (I): CA 65.101 65.101 64.355 0.746 RESID 111 (I): CB 36.915 36.915 37.568 -0.653 RESID 111 (I): H 7.848 7.848 8.194 -0.346 RESID 112 (C): N 123.990 123.990 118.511 5.479 RESID 112 (C): HA 4.081 4.081 4.070 0.011 RESID 112 (C): C 176.276 176.276 176.513 -0.237 RESID 112 (C): CA 65.400 65.400 64.157 1.243 RESID 112 (C): CB 27.370 27.370 27.482 -0.112 RESID 112 (C): H 7.473 7.473 7.532 -0.059 RESID 113 (L): N 120.218 120.218 121.897 -1.679 RESID 113 (L): HA 3.843 3.843 3.734 0.109 RESID 113 (L): C 178.584 178.584 178.884 -0.300 RESID 113 (L): CA 58.520 58.520 58.424 0.096 RESID 113 (L): CB 42.550 42.550 41.443 1.107 RESID 113 (L): H 8.443 8.443 8.724 -0.281 RESID 114 (M): N 116.910 116.910 118.271 -1.361 RESID 114 (M): HA 3.952 3.952 3.997 -0.045 RESID 114 (M): C 178.724 178.724 177.974 0.750 RESID 114 (M): CA 60.070 60.070 58.124 1.946 RESID 114 (M): CB 32.910 32.910 31.918 0.992 RESID 114 (M): H 8.840 8.840 8.696 0.144 RESID 115 (T): N 115.670 115.670 116.917 -1.247 RESID 115 (T): HA 4.083 4.083 3.997 0.086 RESID 115 (T): C 177.434 177.434 176.673 0.761 RESID 115 (T): CA 66.740 66.740 67.769 -1.029 RESID 115 (T): CB 68.630 68.630 68.373 0.257 RESID 115 (T): H 8.095 8.095 8.075 0.020 RESID 116 (L): N 125.420 125.420 123.445 1.975 RESID 116 (L): HA 3.855 3.855 3.917 -0.062 RESID 116 (L): C 176.903 176.903 177.885 -0.982 RESID 116 (L): CA 58.936 58.936 57.920 1.016 RESID 116 (L): CB 41.676 41.676 41.099 0.577 RESID 116 (L): H 8.164 8.164 7.817 0.347 RESID 117 (I): N 114.740 114.740 119.492 -4.752 RESID 117 (I): HA 3.619 3.619 3.390 0.229 RESID 117 (I): C 177.806 177.806 177.854 -0.048 RESID 117 (I): CA 64.590 64.590 66.083 -1.493 RESID 117 (I): CB 36.360 36.360 37.449 -1.089 RESID 117 (I): H 8.032 8.032 8.195 -0.163 RESID 118 (E): N 121.200 121.200 119.582 1.618 RESID 118 (E): HA 4.200 4.200 3.948 0.252 RESID 118 (E): C 178.314 178.314 178.894 -0.580 RESID 118 (E): CA 59.980 59.980 60.088 -0.108 RESID 118 (E): CB 29.380 29.380 29.691 -0.311 RESID 118 (E): H 8.176 8.176 8.686 -0.510 RESID 119 (T): N 114.460 114.460 117.200 -2.740 RESID 119 (T): HA 3.917 3.917 4.012 -0.095 RESID 119 (T): C 175.551 175.551 177.006 -1.455 RESID 119 (T): CA 67.470 67.470 67.134 0.336 RESID 119 (T): CB 69.110 69.110 68.489 0.621 RESID 119 (T): H 8.008 8.008 8.057 -0.049 RESID 120 (V): N 118.050 118.050 121.643 -3.593 RESID 120 (V): HA 3.620 3.620 3.657 -0.037 RESID 120 (V): C 178.213 178.213 177.564 0.649 RESID 120 (V): CA 66.020 66.020 66.468 -0.448 RESID 120 (V): CB 31.830 31.830 31.622 0.208 RESID 120 (V): H 7.800 7.800 8.199 -0.399 RESID 121 (F): N 118.360 118.360 121.955 -3.595 RESID 121 (F): HA 4.220 4.220 4.212 0.008 RESID 121 (F): C 178.739 178.739 177.661 1.078 RESID 121 (F): CA 61.540 61.540 61.245 0.295 RESID 121 (F): CB 40.130 40.130 38.936 1.194 RESID 121 (F): H 8.370 8.370 8.464 -0.094 RESID 122 (V): N 118.710 118.710 120.406 -1.696 RESID 122 (V): HA 3.625 3.625 3.369 0.256 RESID 122 (V): C 178.247 178.247 177.106 1.141 RESID 122 (V): CA 65.850 65.850 65.444 0.406 RESID 122 (V): CB 31.881 31.881 31.814 0.067 RESID 122 (V): H 8.959 8.959 8.328 0.631 RESID 123 (K): N 115.960 115.960 116.479 -0.519 RESID 123 (K): HA 4.316 4.316 4.298 0.018 RESID 123 (K): C 176.148 176.148 175.688 0.460 RESID 123 (K): CA 56.530 56.530 55.755 0.775 RESID 123 (K): CB 32.030 32.030 32.375 -0.345 RESID 123 (K): H 7.688 7.688 7.782 -0.094 RESID 124 (N): N 117.440 117.440 116.808 0.632 RESID 124 (N): HA 4.344 4.344 4.362 -0.018 RESID 124 (N): C 174.205 174.205 174.463 -0.258 RESID 124 (N): CA 53.920 53.920 53.811 0.109 RESID 124 (N): CB 37.070 37.070 37.179 -0.109 RESID 124 (N): H 7.560 7.560 7.569 -0.009 RESID 125 (I): N 116.780 116.780 117.527 -0.747 RESID 125 (I): HA 4.110 4.110 4.028 0.082 RESID 125 (I): C 175.909 175.909 175.929 -0.020 RESID 125 (I): CA 61.570 61.570 62.169 -0.599 RESID 125 (I): CB 39.970 39.970 38.170 1.800 RESID 125 (I): H 7.658 7.658 7.362 0.296 RESID 126 (R): N 122.400 122.400 122.865 -0.465 RESID 126 (R): HA 4.631 4.631 4.509 0.122 RESID 126 (R): C 175.296 175.296 175.449 -0.153 RESID 126 (R): CA 55.210 55.210 55.465 -0.255 RESID 126 (R): CB 31.217 31.217 31.819 -0.602 RESID 126 (R): H 8.658 8.658 8.669 -0.011 RESID 127 (M): N 119.870 119.870 119.843 0.027 RESID 127 (M): HA 5.412 5.412 5.253 0.159 RESID 127 (M): C 174.169 174.169 173.968 0.201 RESID 127 (M): CA 55.130 55.130 54.437 0.693 RESID 127 (M): CB 35.300 35.300 35.450 -0.150 RESID 127 (M): H 7.487 7.487 7.699 -0.212 RESID 128 (L): N 124.940 124.940 125.846 -0.906 RESID 128 (L): HA 4.890 4.890 4.924 -0.034 RESID 128 (L): C 174.857 174.857 174.658 0.199 RESID 128 (L): CA 54.170 54.170 53.612 0.558 RESID 128 (L): CB 46.090 46.090 47.141 -1.051 RESID 128 (L): H 8.961 8.961 9.009 -0.048 RESID 129 (S): N 119.080 119.080 115.430 3.650 RESID 129 (S): HA 5.503 5.503 5.208 0.295 RESID 129 (S): C 176.225 176.225 175.356 0.869 RESID 129 (S): CA 56.630 56.630 57.114 -0.484 RESID 129 (S): CB 66.030 66.030 64.796 1.234 RESID 129 (S): H 9.512 9.512 8.312 1.200 RESID 130 (F): N 120.530 120.530 124.545 -4.015 RESID 130 (F): HA 4.440 4.440 4.045 0.395 RESID 130 (F): C 179.046 179.046 177.321 1.725 RESID 130 (F): CA 58.730 58.730 63.220 -4.490 RESID 130 (F): CB 36.520 36.520 39.100 -2.580 RESID 130 (F): H 8.712 8.712 9.278 -0.566 RESID 131 (E): N 121.180 121.180 119.362 1.818 RESID 131 (E): HA 4.025 4.025 3.857 0.168 RESID 131 (E): C 178.039 178.039 178.250 -0.211 RESID 131 (E): CA 59.870 59.870 60.094 -0.224 RESID 131 (E): CB 29.470 29.470 29.059 0.411 RESID 131 (E): H 8.961 8.961 8.813 0.148 RESID 132 (D): N 120.930 120.930 118.756 2.174 RESID 132 (D): HA 4.397 4.397 4.450 -0.053 RESID 132 (D): C 180.369 180.369 178.723 1.646 RESID 132 (D): CA 57.690 57.690 57.135 0.555 RESID 132 (D): CB 40.740 40.740 40.620 0.120 RESID 132 (D): H 8.369 8.369 7.512 0.857 RESID 133 (I): N 120.360 120.360 120.296 0.064 RESID 133 (I): HA 3.509 3.509 3.579 -0.070 RESID 133 (I): C 178.895 178.895 178.356 0.539 RESID 133 (I): CA 66.280 66.280 65.251 1.030 RESID 133 (I): CB 37.530 37.530 37.668 -0.138 RESID 133 (I): H 8.062 8.062 8.057 0.005 RESID 134 (S): N 120.050 120.050 117.281 2.769 RESID 134 (S): HA 4.074 4.074 4.204 -0.130 RESID 134 (S): C 176.934 176.934 176.647 0.287 RESID 134 (S): CA 61.240 61.240 61.775 -0.535 RESID 134 (S): CB 63.400 63.400 62.772 0.628 RESID 134 (S): H 8.823 8.823 8.424 0.399 RESID 135 (K): N 119.060 119.060 120.424 -1.364 RESID 135 (K): HA 3.930 3.930 4.028 -0.098 RESID 135 (K): C 178.986 178.986 178.738 0.248 RESID 135 (K): CA 59.270 59.270 58.404 0.866 RESID 135 (K): CB 32.470 32.470 31.954 0.516 RESID 135 (K): H 8.258 8.258 7.906 0.352 RESID 136 (A): N 118.350 118.350 120.713 -2.363 RESID 136 (A): HA 4.202 4.202 4.199 0.003 RESID 136 (A): C 178.653 178.653 178.508 0.145 RESID 136 (A): CA 54.480 54.480 54.932 -0.452 RESID 136 (A): CB 18.841 18.841 19.057 -0.216 RESID 136 (A): H 7.538 7.538 8.095 -0.557 RESID 137 (T): N 101.770 101.770 109.529 -7.759 RESID 137 (T): HA 4.274 4.274 4.045 0.229 RESID 137 (T): C 172.932 172.932 175.228 -2.296 RESID 137 (T): CA 61.990 61.990 63.973 -1.983 RESID 137 (T): CB 71.200 71.200 69.570 1.630 RESID 137 (T): H 7.777 7.777 8.104 -0.327 RESID 138 (H): N 113.660 113.660 118.139 -4.479 RESID 138 (H): HA 3.959 3.959 4.007 -0.048 RESID 138 (H): C 173.700 173.700 174.082 -0.382 RESID 138 (H): CA 56.330 56.330 57.045 -0.716 RESID 138 (H): CB 25.410 25.410 27.834 -2.424 RESID 138 (H): H 7.567 7.567 7.820 -0.253 RESID 139 (L): N 120.070 120.070 119.837 0.233 RESID 139 (L): HA 4.843 4.843 4.795 0.048 RESID 139 (L): C 174.376 174.376 175.236 -0.860 RESID 139 (L): CA 51.870 51.870 52.153 -0.283 RESID 139 (L): CB 44.750 44.750 42.334 2.416 RESID 139 (L): H 7.513 7.513 7.386 0.127 RESID 140 (P): HA 4.391 4.391 4.572 -0.181 RESID 140 (P): C 177.985 177.985 178.013 -0.028 RESID 140 (P): CA 62.390 62.390 62.365 0.025 RESID 140 (P): CB 32.070 32.070 32.554 -0.484 RESID 141 (K): N 123.930 123.930 121.355 2.575 RESID 141 (K): HA 3.819 3.819 4.008 -0.189 RESID 141 (K): C 178.083 178.083 178.629 -0.546 RESID 141 (K): CA 60.830 60.830 60.671 0.159 RESID 141 (K): CB 31.890 31.890 32.235 -0.345 RESID 141 (K): H 8.950 8.950 8.597 0.353 RESID 142 (D): N 114.510 114.510 116.778 -2.268 RESID 142 (D): HA 4.495 4.495 4.408 0.087 RESID 142 (D): C 176.656 176.656 177.706 -1.050 RESID 142 (D): CA 55.590 55.590 57.111 -1.520 RESID 142 (D): CB 39.740 39.740 40.824 -1.084 RESID 142 (D): H 8.491 8.491 8.489 0.002 RESID 143 (N): N 116.400 116.400 116.111 0.289 RESID 143 (N): HA 5.066 5.066 4.891 0.175 RESID 143 (N): C 175.954 175.954 176.937 -0.983 RESID 143 (N): CA 53.220 53.220 54.530 -1.310 RESID 143 (N): CB 40.950 40.950 39.796 1.154 RESID 143 (N): H 8.191 8.191 8.014 0.177 RESID 144 (V): N 120.490 120.490 120.628 -0.138 RESID 144 (V): HA 3.323 3.323 3.630 -0.307 RESID 144 (V): C 176.423 176.423 177.036 -0.613 RESID 144 (V): CA 66.990 66.990 67.055 -0.065 RESID 144 (V): CB 31.440 31.440 31.527 -0.087 RESID 144 (V): H 7.472 7.472 8.033 -0.561 RESID 145 (E): N 122.340 122.340 119.898 2.442 RESID 145 (E): HA 3.261 3.261 4.189 -0.928 RESID 145 (E): C 177.853 177.853 178.407 -0.554 RESID 145 (E): CA 60.830 60.830 60.375 0.455 RESID 145 (E): CB 28.810 28.810 29.163 -0.353 RESID 145 (E): H 9.141 9.141 8.057 1.084 RESID 146 (H): N 116.970 116.970 118.798 -1.828 RESID 146 (H): HA 4.174 4.174 4.392 -0.218 RESID 146 (H): C 177.947 177.947 177.465 0.482 RESID 146 (H): CA 59.540 59.540 59.749 -0.209 RESID 146 (H): CB 30.450 30.450 29.832 0.618 RESID 146 (H): H 8.162 8.162 7.718 0.444 RESID 147 (L): N 120.670 120.670 120.881 -0.211 RESID 147 (L): HA 3.960 3.960 4.162 -0.202 RESID 147 (L): C 178.427 178.427 178.992 -0.565 RESID 147 (L): CA 58.270 58.270 58.203 0.067 RESID 147 (L): CB 41.736 41.736 41.639 0.097 RESID 147 (L): H 7.336 7.336 7.975 -0.639 RESID 148 (V): N 118.060 118.060 116.413 1.647 RESID 148 (V): HA 3.223 3.223 3.708 -0.485 RESID 148 (V): C 177.801 177.801 177.968 -0.167 RESID 148 (V): CA 66.961 66.961 65.981 0.980 RESID 148 (V): CB 31.010 31.010 31.319 -0.309 RESID 148 (V): H 8.172 8.172 8.303 -0.131 RESID 149 (M): N 117.770 117.770 119.364 -1.594 RESID 149 (M): HA 4.123 4.123 4.136 -0.013 RESID 149 (M): C 179.823 179.823 178.660 1.163 RESID 149 (M): CA 58.630 58.630 59.315 -0.685 RESID 149 (M): CB 31.496 31.496 31.926 -0.430 RESID 149 (M): H 8.585 8.585 8.490 0.095 RESID 150 (R): N 121.900 121.900 119.870 2.030 RESID 150 (R): HA 4.094 4.094 4.099 -0.005 RESID 150 (R): C 177.928 177.928 178.339 -0.411 RESID 150 (R): CA 58.150 58.150 59.082 -0.932 RESID 150 (R): CB 28.750 28.750 29.695 -0.945 RESID 150 (R): H 8.160 8.160 8.156 0.004 RESID 151 (A): N 121.710 121.710 122.393 -0.683 RESID 151 (A): HA 3.798 3.798 4.051 -0.253 RESID 151 (A): C 179.518 179.518 179.580 -0.062 RESID 151 (A): CA 55.740 55.740 55.154 0.586 RESID 151 (A): CB 17.890 17.890 18.255 -0.365 RESID 151 (A): H 8.165 8.165 7.612 0.553 RESID 152 (I): N 118.590 118.590 118.313 0.277 RESID 152 (I): HA 4.382 4.382 3.786 0.596 RESID 152 (I): C 181.439 181.439 179.146 2.293 RESID 152 (I): CA 64.560 64.560 64.745 -0.185 RESID 152 (I): CB 38.700 38.700 37.889 0.811 RESID 152 (I): H 8.331 8.331 8.141 0.190 RESID 153 (S): N 120.250 120.250 116.446 3.804 RESID 153 (S): HA 4.279 4.279 4.247 0.032 RESID 153 (S): C 176.745 176.745 175.998 0.747 RESID 153 (S): CA 62.040 62.040 61.567 0.473 RESID 153 (S): CB 62.930 62.930 63.083 -0.153 RESID 153 (S): H 8.756 8.756 8.127 0.629 RESID 154 (L): N 119.480 119.480 118.370 1.110 RESID 154 (L): HA 4.345 4.345 4.221 0.124 RESID 154 (L): C 177.351 177.351 177.332 0.019 RESID 154 (L): CA 55.455 55.455 55.656 -0.201 RESID 154 (L): CB 44.000 44.000 42.076 1.924 RESID 154 (L): H 8.129 8.129 8.025 0.104 RESID 155 (G): N 106.990 106.990 106.076 0.914 RESID 155 (G): C 174.867 174.867 175.134 -0.267 RESID 155 (G): CA 45.800 45.800 46.057 -0.257 RESID 155 (G): H 8.023 8.023 7.968 0.055 RESID 156 (L): N 116.510 116.510 119.387 -2.877 RESID 156 (L): HA 4.260 4.260 4.133 0.127 RESID 156 (L): C 175.387 175.387 176.068 -0.681 RESID 156 (L): CA 55.930 55.930 56.430 -0.500 RESID 156 (L): CB 43.220 43.220 42.603 0.617 RESID 156 (L): H 8.101 8.101 7.626 0.475 RESID 157 (L): N 112.790 112.790 109.394 3.396 RESID 157 (L): HA 5.000 5.000 4.956 0.044 RESID 157 (L): C 175.382 175.382 175.265 0.117 RESID 157 (L): CA 53.640 53.640 53.249 0.391 RESID 157 (L): CB 46.560 46.560 45.680 0.880 RESID 157 (L): H 7.194 7.194 7.357 -0.163 RESID 158 (K): N 121.010 121.010 121.350 -0.340 RESID 158 (K): HA 4.795 4.795 4.838 -0.043 RESID 158 (K): C 175.461 175.461 175.524 -0.063 RESID 158 (K): CA 56.060 56.060 54.616 1.444 RESID 158 (K): CB 36.190 36.190 33.076 3.114 RESID 158 (K): H 9.056 9.056 8.848 0.208 RESID 159 (G): N 109.800 109.800 110.253 -0.453 RESID 159 (G): C 170.992 170.992 172.905 -1.913 RESID 159 (G): CA 46.140 46.140 45.036 1.104 RESID 159 (G): H 8.287 8.287 8.262 0.025 RESID 160 (S): N 112.940 112.940 116.178 -3.238 RESID 160 (S): HA 4.780 4.780 4.851 -0.071 RESID 160 (S): C 172.525 172.525 173.632 -1.107 RESID 160 (S): CA 56.840 56.840 57.681 -0.841 RESID 160 (S): CB 65.660 65.660 66.276 -0.616 RESID 160 (S): H 8.847 8.847 8.883 -0.036 RESID 161 (I): N 123.020 123.020 125.805 -2.785 RESID 161 (I): HA 4.406 4.406 4.142 0.264 RESID 161 (I): C 174.457 174.457 175.948 -1.491 RESID 161 (I): CA 61.419 61.419 61.633 -0.214 RESID 161 (I): CB 40.228 40.228 39.014 1.214 RESID 161 (I): H 8.867 8.867 8.660 0.207 RESID 162 (D): N 128.130 128.130 127.268 0.862 RESID 162 (D): HA 4.916 4.916 4.896 0.020 RESID 162 (D): C 176.575 176.575 176.493 0.082 RESID 162 (D): CA 51.740 51.740 52.722 -0.982 RESID 162 (D): CB 41.140 41.140 40.806 0.334 RESID 162 (D): H 8.955 8.955 8.921 0.034 RESID 163 (Q): N 123.480 123.480 120.547 2.933 RESID 163 (Q): HA 3.853 3.853 3.679 0.174 RESID 163 (Q): C 177.627 177.627 178.099 -0.472 RESID 163 (Q): CA 59.210 59.210 58.821 0.389 RESID 163 (Q): CB 28.920 28.920 28.222 0.698 RESID 163 (Q): H 8.982 8.982 8.739 0.243 RESID 164 (V): N 119.220 119.220 119.990 -0.770 RESID 164 (V): HA 3.683 3.683 3.712 -0.029 RESID 164 (V): C 177.519 177.519 177.190 0.329 RESID 164 (V): CA 65.770 65.770 65.154 0.616 RESID 164 (V): CB 31.930 31.930 31.616 0.313 RESID 164 (V): H 7.974 7.974 8.357 -0.383 RESID 165 (N): N 114.430 114.430 116.279 -1.849 RESID 165 (N): HA 4.601 4.601 4.793 -0.192 RESID 165 (N): C 172.795 172.795 174.349 -1.554 RESID 165 (N): CA 52.900 52.900 53.278 -0.378 RESID 165 (N): CB 38.830 38.830 39.252 -0.422 RESID 165 (N): H 7.502 7.502 7.876 -0.374 RESID 166 (E): N 116.970 116.970 114.982 1.988 RESID 166 (E): HA 2.014 2.014 3.825 -1.811 RESID 166 (E): C 174.562 174.562 174.525 0.037 RESID 166 (E): CA 56.228 56.228 57.482 -1.254 RESID 166 (E): CB 26.816 26.816 27.725 -0.909 RESID 166 (E): H 7.268 7.268 7.782 -0.514 RESID 167 (L): N 117.360 117.360 117.908 -0.548 RESID 167 (L): HA 4.998 4.998 5.429 -0.431 RESID 167 (L): C 175.659 175.659 175.811 -0.152 RESID 167 (L): CA 53.670 53.670 53.386 0.284 RESID 167 (L): CB 47.310 47.310 46.543 0.767 RESID 167 (L): H 7.699 7.699 8.014 -0.315 RESID 168 (V): N 125.350 125.350 118.483 6.867 RESID 168 (V): HA 4.839 4.839 4.671 0.168 RESID 168 (V): C 174.792 174.792 174.700 0.092 RESID 168 (V): CA 61.130 61.130 61.135 -0.004 RESID 168 (V): CB 34.349 34.349 35.940 -1.591 RESID 168 (V): H 9.445 9.445 9.114 0.331 RESID 169 (T): N 123.020 123.020 122.454 0.566 RESID 169 (T): HA 4.869 4.869 5.102 -0.233 RESID 169 (T): C 173.876 173.876 173.780 0.096 RESID 169 (T): CA 61.580 61.580 61.458 0.122 RESID 169 (T): CB 69.750 69.750 69.599 0.151 RESID 169 (T): H 8.824 8.824 8.993 -0.169 RESID 170 (I): N 126.700 126.700 127.749 -1.049 RESID 170 (I): HA 4.542 4.542 4.314 0.228 RESID 170 (I): C 175.672 175.672 175.856 -0.184 RESID 170 (I): CA 60.330 60.330 60.776 -0.446 RESID 170 (I): CB 39.610 39.610 39.858 -0.248 RESID 170 (I): H 8.911 8.911 8.708 0.203 RESID 171 (S): N 122.780 122.780 118.434 4.346 RESID 171 (S): HA 4.670 4.670 4.773 -0.103 RESID 171 (S): C 174.700 174.700 173.419 1.281 RESID 171 (S): CA 58.280 58.280 59.084 -0.804 RESID 171 (S): CB 64.560 64.560 65.334 -0.774 RESID 171 (S): H 9.242 9.242 9.110 0.132 RESID 172 (W): N 123.970 123.970 120.645 3.325 RESID 172 (W): HA 4.635 4.635 4.849 -0.214 RESID 172 (W): C 172.618 172.618 173.239 -0.621 RESID 172 (W): CA 58.910 58.910 58.085 0.825 RESID 172 (W): CB 31.650 31.650 32.319 -0.669 RESID 172 (W): H 7.929 7.929 7.671 0.258 RESID 173 (V): N 123.660 123.660 122.524 1.136 RESID 173 (V): HA 4.130 4.130 4.156 -0.026 RESID 173 (V): C 170.746 170.746 173.283 -2.537 RESID 173 (V): CA 59.100 59.100 59.686 -0.586 RESID 173 (V): CB 35.220 35.220 35.148 0.072 RESID 173 (V): H 6.764 6.764 7.383 -0.619 RESID 174 (Q): N 126.430 126.430 126.679 -0.249 RESID 174 (Q): HA 3.606 3.606 3.948 -0.342 RESID 174 (Q): C 172.955 172.955 173.971 -1.016 RESID 174 (Q): CA 54.050 54.050 54.595 -0.545 RESID 174 (Q): CB 29.760 29.760 28.396 1.364 RESID 174 (Q): H 7.071 7.071 8.177 -1.106 RESID 175 (P): HA 3.861 3.861 2.546 1.315 RESID 175 (P): C 175.955 175.955 176.031 -0.076 RESID 175 (P): CA 62.750 62.750 61.940 0.810 RESID 175 (P): CB 32.400 32.400 31.814 0.586 N HA C CA CB H RESID 4 (D): ----- ----- -2.143 -1.515 1.122 ----- RESID 5 (F): 4.518 -0.140 0.125 -0.401 0.811 -0.601 RESID 6 (N): -3.453 -0.048 -0.602 0.054 1.224 -0.574 RESID 7 (S): -4.623 0.185 0.919 -0.170 -0.413 -0.118 RESID 8 (F): -0.176 -0.158 0.848 0.591 -0.319 -0.195 RESID 9 (Y): 1.066 -0.017 -0.347 -0.179 -0.173 -0.766 RESID 10 (Y): -3.857 0.113 2.699 1.057 -0.935 -0.427 RESID 11 (T): -1.174 0.231 ----- -0.317 0.911 0.206 RESID 12 (S): 1.940 -0.773 -0.522 0.375 -0.161 0.079 RESID 13 (L): -0.332 -0.050 1.620 0.535 -0.021 0.099 RESID 14 (L): 0.277 0.443 1.229 0.014 -0.017 -0.684 RESID 15 (Y): 1.298 0.020 -1.142 -0.405 -0.484 -0.274 RESID 16 (L): -0.841 -0.111 0.287 -0.549 0.648 0.553 RESID 17 (S): -1.095 0.118 -0.213 -0.124 0.170 -0.377 RESID 18 (T): 0.269 0.141 0.319 0.429 0.319 0.115 RESID 19 (L): -1.004 0.192 1.014 -0.902 0.556 -0.239 RESID 20 (E): 0.511 -0.133 1.250 1.272 -2.144 0.660 RESID 21 (P): ----- -0.030 0.343 -0.117 -0.036 ----- RESID 22 (S): -0.977 0.083 0.437 -0.867 0.284 -0.549 RESID 23 (T): 4.529 -0.375 2.222 2.277 -2.253 0.201 RESID 24 (S): 4.442 -0.539 1.056 0.933 -1.844 0.115 RESID 25 (I): 5.380 -0.093 1.365 0.614 -1.367 -0.403 RESID 26 (T): 5.011 -0.155 0.959 1.383 -0.243 0.554 RESID 27 (L): 1.270 0.089 0.602 0.525 -0.646 0.276 RESID 28 (A): -1.443 0.261 -1.286 0.244 0.019 0.233 RESID 29 (E): -0.128 0.021 0.495 -0.148 0.622 -0.493 RESID 30 (R): 1.322 -0.080 -1.369 1.032 0.881 0.063 RESID 31 (Q): -1.754 0.002 -0.471 -0.382 0.058 0.263 RESID 32 (Q): -0.971 -0.031 -0.981 -0.114 -0.026 -0.340 RESID 33 (L): -1.817 0.362 1.009 0.525 0.373 -0.532 RESID 34 (A): -0.757 -0.230 0.651 0.536 0.904 -0.211 RESID 35 (Y): 1.388 -0.091 -0.934 -0.010 0.389 0.011 RESID 36 (D): 1.271 0.100 1.952 0.615 -0.425 0.731 RESID 37 (L): 1.646 0.064 0.409 -0.058 0.826 0.505 RESID 38 (S): 0.927 -0.564 -2.772 -3.082 0.664 -0.202 RESID 39 (I): -1.390 -0.194 -1.582 -1.167 -1.171 -0.038 RESID 40 (S): -0.318 0.480 -0.615 0.555 -0.220 -0.482 RESID 41 (A): 1.052 -0.183 -1.385 -0.201 -0.281 0.124 RESID 42 (L): -4.881 -0.433 1.159 0.209 0.133 -0.686 RESID 43 (L): -0.973 -0.219 -0.097 0.260 -0.085 -0.079 RESID 44 (G): 0.826 ----- 2.171 2.059 ----- 0.615 RESID 45 (D): 4.794 -0.042 0.726 -1.299 -1.471 0.273 RESID 46 (K): 4.272 0.546 1.483 0.209 1.849 1.188 RESID 47 (I): 0.598 0.561 0.373 -0.798 -0.678 -0.823 RESID 48 (Y): 1.089 0.050 -2.307 -0.575 -1.040 0.319 RESID 49 (N): -4.754 -0.215 0.247 1.598 3.700 -1.395 RESID 50 (F): 4.388 0.820 -1.396 -5.424 0.190 0.889 RESID 51 (G): 1.580 ----- -0.633 0.768 ----- -0.024 RESID 52 (E): -1.955 -0.195 -1.202 -0.037 0.211 0.246 RESID 53 (L): -3.705 0.003 -0.515 -0.275 0.786 0.066 RESID 54 (L): -4.117 -0.253 1.593 0.820 -0.093 -0.318 RESID 55 (H): -0.040 -0.202 -0.508 0.037 -1.801 -0.163 RESID 56 (H): 2.917 -0.249 1.403 2.380 0.026 0.169 RESID 57 (P): ----- 0.049 1.858 1.188 0.730 ----- RESID 58 (I): 3.516 0.428 1.012 -0.652 0.494 4.388 RESID 59 (M): 4.083 0.154 0.495 -0.268 0.095 0.026 RESID 60 (E): 0.093 0.137 0.268 -0.639 0.934 -0.095 RESID 61 (T): -4.286 0.057 0.067 -0.233 0.475 -0.063 RESID 62 (I): -2.155 0.088 -0.427 -0.178 0.927 -0.332 RESID 63 (V): 2.180 -0.399 -1.461 -0.624 -0.367 -0.388 RESID 64 (N): 1.323 0.222 -0.854 -0.818 -0.052 0.767 RESID 65 (D): 1.741 -0.014 0.880 0.251 0.393 -0.324 RESID 66 (S): ----- 0.276 0.632 0.018 -0.182 -1.887 RESID 67 (N): 0.879 0.130 -0.307 0.053 -0.073 0.876 RESID 68 (Y): 0.866 0.287 -0.726 0.040 -0.459 0.007 RESID 69 (D): -0.177 0.103 1.079 1.067 -0.102 -0.942 RESID 70 (W): -1.542 -0.278 -1.391 -0.814 -0.639 0.779 RESID 71 (L): 3.649 -0.465 -0.117 0.377 0.109 -0.628 RESID 72 (F): -2.122 -0.208 1.567 0.806 -0.218 -0.505 RESID 73 (Q): -0.674 0.205 1.021 0.195 -0.494 -0.160 RESID 74 (L): -0.112 0.100 -0.639 0.538 0.106 0.351 RESID 75 (L): -1.053 0.133 1.307 0.259 1.151 -0.358 RESID 76 (N): 0.002 0.204 -0.465 0.791 1.129 0.284 RESID 77 (A): -0.462 0.140 0.011 0.638 -1.014 0.491 RESID 78 (L): -1.515 -0.228 -1.226 1.127 0.363 -0.535 RESID 79 (T): -0.627 -0.378 0.075 0.481 0.027 -0.276 RESID 80 (V): -3.547 0.347 -0.532 -1.587 0.145 0.027 RESID 81 (G): 3.144 ----- -0.228 1.760 ----- -0.183 RESID 82 (D): -2.474 0.192 -0.496 0.704 0.097 0.080 RESID 83 (F): 0.815 -0.193 1.020 2.059 1.016 0.346 RESID 84 (D): -0.903 0.148 0.537 0.253 -0.107 0.951 RESID 85 (K): 2.441 -0.019 -0.479 -0.108 0.219 -0.203 RESID 86 (F): -2.926 -0.240 -1.050 0.809 1.219 -0.441 RESID 87 (D): -1.303 -0.008 0.027 0.259 1.141 -0.077 RESID 88 (S): -3.281 -0.081 0.892 -0.533 -0.186 -0.417 RESID 89 (L): 0.861 0.110 1.877 0.008 1.273 0.640 RESID 90 (I): -0.496 0.189 -1.124 -2.653 -1.235 0.179 RESID 91 (K): -0.232 -0.051 1.015 0.337 0.475 -0.660 RESID 92 (V): -3.235 0.057 0.170 -0.327 0.209 -0.239 RESID 93 (Q): -1.865 0.102 -0.050 -0.585 0.137 -0.278 RESID 94 (I): -1.702 -0.035 -2.583 0.130 -0.411 0.403 RESID 95 (S): -3.859 0.007 -0.841 -1.052 0.272 -0.848 RESID 96 (K): 0.594 0.129 -0.076 -0.360 0.731 -0.188 RESID 97 (I): -0.443 0.053 -0.328 -0.488 -2.522 0.217 RESID 98 (P): ----- 0.019 0.591 0.476 0.166 ----- RESID 99 (I): -2.463 0.448 -0.399 -0.463 0.008 0.555 RESID 100 (L): -0.179 0.532 -0.889 -0.434 1.040 -0.099 RESID 101 (A): 0.025 0.000 1.845 0.657 -0.069 -0.248 RESID 102 (Q): -0.967 -0.110 -0.389 -0.266 -0.698 0.517 RESID 103 (H): 2.935 0.029 0.977 2.101 1.302 -0.311 RESID 104 (E): 0.050 0.002 0.142 0.646 0.046 -0.363 RESID 105 (S): -2.195 -0.063 0.806 1.014 -0.821 0.351 RESID 106 (F): 0.017 -0.078 1.019 1.813 -0.019 0.378 RESID 107 (L): 0.390 0.110 -0.793 0.244 0.756 0.256 RESID 108 (R): -2.465 0.121 -0.022 -0.576 -1.003 -0.103 RESID 109 (Q): 1.027 0.020 ----- -0.010 0.842 -0.554 RESID 110 (K): -0.075 -0.215 -0.654 2.721 -1.605 0.363 RESID 111 (I): -3.603 0.139 0.924 0.746 -0.653 -0.346 RESID 112 (C): 5.479 0.011 -0.237 1.243 -0.112 -0.059 RESID 113 (L): -1.679 0.109 -0.300 0.096 1.107 -0.281 RESID 114 (M): -1.361 -0.045 0.750 1.946 0.992 0.144 RESID 115 (T): -1.247 0.086 0.761 -1.029 0.257 0.020 RESID 116 (L): 1.975 -0.062 -0.982 1.016 0.577 0.347 RESID 117 (I): -4.752 0.229 -0.048 -1.493 -1.089 -0.163 RESID 118 (E): 1.618 0.252 -0.580 -0.108 -0.311 -0.510 RESID 119 (T): -2.740 -0.095 -1.455 0.336 0.621 -0.049 RESID 120 (V): -3.593 -0.037 0.649 -0.448 0.208 -0.399 RESID 121 (F): -3.595 0.008 1.078 0.295 1.194 -0.094 RESID 122 (V): -1.696 0.256 1.141 0.406 0.067 0.631 RESID 123 (K): -0.519 0.018 0.460 0.775 -0.345 -0.094 RESID 124 (N): 0.632 -0.018 -0.258 0.109 -0.109 -0.009 RESID 125 (I): -0.747 0.082 -0.020 -0.599 1.800 0.296 RESID 126 (R): -0.465 0.122 -0.153 -0.255 -0.602 -0.011 RESID 127 (M): 0.027 0.159 0.201 0.693 -0.150 -0.212 RESID 128 (L): -0.906 -0.034 0.199 0.558 -1.051 -0.048 RESID 129 (S): 3.650 0.295 0.869 -0.484 1.234 1.200 RESID 130 (F): -4.015 0.395 1.725 -4.490 -2.580 -0.566 RESID 131 (E): 1.818 0.168 -0.211 -0.224 0.411 0.148 RESID 132 (D): 2.174 -0.053 1.646 0.555 0.120 0.857 RESID 133 (I): 0.064 -0.070 0.539 1.030 -0.138 0.005 RESID 134 (S): 2.769 -0.130 0.287 -0.535 0.628 0.399 RESID 135 (K): -1.364 -0.098 0.248 0.866 0.516 0.352 RESID 136 (A): -2.363 0.003 0.145 -0.452 -0.216 -0.557 RESID 137 (T): -7.759 0.229 -2.296 -1.983 1.630 -0.327 RESID 138 (H): -4.479 -0.048 -0.382 -0.716 -2.424 -0.253 RESID 139 (L): 0.233 0.048 -0.860 -0.283 2.416 0.127 RESID 140 (P): ----- -0.181 -0.028 0.025 -0.484 ----- RESID 141 (K): 2.575 -0.189 -0.546 0.159 -0.345 0.353 RESID 142 (D): -2.268 0.087 -1.050 -1.520 -1.084 0.002 RESID 143 (N): 0.289 0.175 -0.983 -1.310 1.154 0.177 RESID 144 (V): -0.138 -0.307 -0.613 -0.065 -0.087 -0.561 RESID 145 (E): 2.442 -0.928 -0.554 0.455 -0.353 1.084 RESID 146 (H): -1.828 -0.218 0.482 -0.209 0.618 0.444 RESID 147 (L): -0.211 -0.202 -0.565 0.067 0.097 -0.639 RESID 148 (V): 1.647 -0.485 -0.167 0.980 -0.309 -0.131 RESID 149 (M): -1.594 -0.013 1.163 -0.685 -0.430 0.095 RESID 150 (R): 2.030 -0.005 -0.411 -0.932 -0.945 0.004 RESID 151 (A): -0.683 -0.253 -0.062 0.586 -0.365 0.553 RESID 152 (I): 0.277 0.596 2.293 -0.185 0.811 0.190 RESID 153 (S): 3.804 0.032 0.747 0.473 -0.153 0.629 RESID 154 (L): 1.110 0.124 0.019 -0.201 1.924 0.104 RESID 155 (G): 0.914 ----- -0.267 -0.257 ----- 0.055 RESID 156 (L): -2.877 0.127 -0.681 -0.500 0.617 0.475 RESID 157 (L): 3.396 0.044 0.117 0.391 0.880 -0.163 RESID 158 (K): -0.340 -0.043 -0.063 1.444 3.114 0.208 RESID 159 (G): -0.453 ----- -1.913 1.104 ----- 0.025 RESID 160 (S): -3.238 -0.071 -1.107 -0.841 -0.616 -0.036 RESID 161 (I): -2.785 0.264 -1.491 -0.214 1.214 0.207 RESID 162 (D): 0.862 0.020 0.082 -0.982 0.334 0.034 RESID 163 (Q): 2.933 0.174 -0.472 0.389 0.698 0.243 RESID 164 (V): -0.770 -0.029 0.329 0.616 0.313 -0.383 RESID 165 (N): -1.849 -0.192 -1.554 -0.378 -0.422 -0.374 RESID 166 (E): 1.988 -1.811 0.037 -1.254 -0.909 -0.514 RESID 167 (L): -0.548 -0.431 -0.152 0.284 0.767 -0.315 RESID 168 (V): 6.867 0.168 0.092 -0.004 -1.591 0.331 RESID 169 (T): 0.566 -0.233 0.096 0.122 0.151 -0.169 RESID 170 (I): -1.049 0.228 -0.184 -0.446 -0.248 0.203 RESID 171 (S): 4.346 -0.103 1.281 -0.804 -0.774 0.132 RESID 172 (W): 3.325 -0.214 -0.621 0.825 -0.669 0.258 RESID 173 (V): 1.136 -0.026 -2.537 -0.586 0.072 -0.619 RESID 174 (Q): -0.249 -0.342 -1.016 -0.545 1.364 -1.106 RESID 175 (P): ----- 1.315 -0.076 0.810 0.586 ----- DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 165 Average Difference: 0.082 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 177 Average Difference: -0.005 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 170 Average Difference: -0.024 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 173 Average Difference: -0.028 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 168 Average Difference: -0.085 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 166 Average Difference: -0.003 +/- 0.579 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.368 -0.228 RESID 2 (K): CA 56.090 56.090 56.090 0.000 RESID 2 (K): CB 32.930 32.930 33.114 -0.183 RESID 4 (D): C 176.140 176.140 176.167 -0.027 RESID 4 (D): CA 55.530 55.530 53.626 1.904 RESID 4 (D): CB 41.980 41.980 43.430 -1.450 RESID 5 (F): N 122.270 122.270 120.772 1.498 RESID 5 (F): HA 4.179 4.179 4.342 -0.163 RESID 5 (F): C 177.706 177.706 177.097 0.609 RESID 5 (F): CA 61.880 61.880 62.238 -0.358 RESID 5 (F): CB 38.900 38.900 39.045 -0.145 RESID 5 (F): H 7.853 7.853 9.083 -1.230 RESID 6 (N): N 114.920 114.920 117.824 -2.904 RESID 6 (N): HA 4.401 4.401 4.518 -0.117 RESID 6 (N): C 176.990 176.990 177.709 -0.719 RESID 6 (N): CA 56.470 56.470 56.398 0.072 RESID 6 (N): CB 39.223 39.223 38.188 1.035 RESID 6 (N): H 8.051 8.051 9.236 -1.185 RESID 7 (S): N 112.970 112.970 117.292 -4.322 RESID 7 (S): HA 4.435 4.435 4.317 0.118 RESID 7 (S): C 177.780 177.780 176.604 1.176 RESID 7 (S): CA 61.440 61.440 61.207 0.233 RESID 7 (S): CB 62.770 62.770 63.093 -0.323 RESID 7 (S): H 8.041 8.041 7.607 0.434 RESID 8 (F): N 123.560 123.560 124.519 -0.959 RESID 8 (F): HA 4.067 4.067 4.191 -0.124 RESID 8 (F): C 177.959 177.959 176.963 0.996 RESID 8 (F): CA 62.110 62.110 61.862 0.248 RESID 8 (F): CB 38.966 38.966 39.167 -0.201 RESID 8 (F): H 8.364 8.364 8.421 -0.057 RESID 9 (Y): N 122.550 122.550 121.017 1.533 RESID 9 (Y): HA 4.000 4.000 4.073 -0.073 RESID 9 (Y): C 176.360 176.360 177.227 -0.867 RESID 9 (Y): CA 62.010 62.010 62.199 -0.189 RESID 9 (Y): CB 38.200 38.200 38.516 -0.315 RESID 9 (Y): H 8.230 8.230 9.137 -0.907 RESID 10 (Y): N 115.490 115.490 118.709 -3.219 RESID 10 (Y): HA 4.106 4.106 4.075 0.031 RESID 10 (Y): C 180.280 180.280 177.441 2.839 RESID 10 (Y): CA 62.520 62.520 61.839 0.681 RESID 10 (Y): CB 37.930 37.930 38.464 -0.534 RESID 10 (Y): H 7.958 7.958 7.931 0.027 RESID 11 (T): N 115.140 115.140 116.755 -1.615 RESID 11 (T): HA 3.934 3.934 3.675 0.259 RESID 11 (T): CA 66.560 66.560 67.285 -0.725 RESID 11 (T): CB 68.750 68.750 67.926 0.824 RESID 11 (T): H 8.806 8.806 8.544 0.262 RESID 12 (S): N 120.384 120.384 117.760 2.624 RESID 12 (S): HA 3.346 3.346 4.114 -0.768 RESID 12 (S): C 175.891 175.891 176.587 -0.696 RESID 12 (S): CA 62.740 62.740 61.580 1.160 RESID 12 (S): CB 62.580 62.580 62.999 -0.419 RESID 12 (S): H 8.151 8.151 8.090 0.061 RESID 13 (L): N 121.640 121.640 122.233 -0.593 RESID 13 (L): HA 3.801 3.801 4.056 -0.255 RESID 13 (L): C 180.374 180.374 178.263 2.111 RESID 13 (L): CA 58.350 58.350 57.252 1.098 RESID 13 (L): CB 41.410 41.410 41.827 -0.417 RESID 13 (L): H 7.893 7.893 7.640 0.253 RESID 14 (L): N 120.470 120.470 120.604 -0.134 RESID 14 (L): HA 4.161 4.161 3.773 0.388 RESID 14 (L): C 179.880 179.880 178.638 1.242 RESID 14 (L): CA 58.000 58.000 57.917 0.083 RESID 14 (L): CB 41.550 41.550 40.806 0.744 RESID 14 (L): H 7.528 7.528 8.164 -0.636 RESID 15 (Y): N 122.257 122.257 119.895 2.362 RESID 15 (Y): HA 4.265 4.265 4.042 0.223 RESID 15 (Y): C 177.033 177.033 177.413 -0.380 RESID 15 (Y): CA 60.730 60.730 61.925 -1.195 RESID 15 (Y): CB 38.100 38.100 38.146 -0.046 RESID 15 (Y): H 8.135 8.135 8.320 -0.185 RESID 16 (L): N 118.440 118.440 118.095 0.345 RESID 16 (L): HA 3.805 3.805 3.690 0.115 RESID 16 (L): C 179.055 179.055 179.406 -0.351 RESID 16 (L): CA 57.213 57.213 57.439 -0.226 RESID 16 (L): CB 42.065 42.065 41.558 0.507 RESID 16 (L): H 8.452 8.452 7.582 0.870 RESID 17 (S): N 114.450 114.450 113.978 0.472 RESID 17 (S): HA 4.430 4.430 4.153 0.277 RESID 17 (S): C 175.197 175.197 175.728 -0.531 RESID 17 (S): CA 61.040 61.040 60.770 0.270 RESID 17 (S): CB 63.460 63.460 63.190 0.270 RESID 17 (S): H 7.848 7.848 7.713 0.135 RESID 18 (T): N 110.850 110.850 114.130 -3.280 RESID 18 (T): HA 4.452 4.452 4.250 0.202 RESID 18 (T): C 174.439 174.439 174.529 -0.090 RESID 18 (T): CA 61.421 61.421 63.238 -1.817 RESID 18 (T): CB 69.940 69.940 69.576 0.364 RESID 18 (T): H 7.505 7.505 7.598 -0.093 RESID 19 (L): N 123.180 123.180 122.992 0.188 RESID 19 (L): HA 4.160 4.160 4.096 0.063 RESID 19 (L): C 176.926 176.926 176.382 0.544 RESID 19 (L): CA 55.290 55.290 55.456 -0.166 RESID 19 (L): CB 42.448 42.448 42.445 0.003 RESID 19 (L): H 7.095 7.095 7.231 -0.136 RESID 20 (E): N 125.330 125.330 120.075 5.255 RESID 20 (E): HA 4.608 4.608 4.676 -0.068 RESID 20 (E): C 175.915 175.915 175.310 0.605 RESID 20 (E): CA 54.773 54.773 53.669 1.104 RESID 20 (E): CB 29.590 29.590 31.396 -1.806 RESID 20 (E): H 8.535 8.535 8.255 0.280 RESID 21 (P): HA 4.333 4.333 4.490 -0.157 RESID 21 (P): C 177.196 177.196 178.240 -1.044 RESID 21 (P): CA 64.780 64.780 64.385 0.395 RESID 21 (P): CB 31.850 31.850 32.115 -0.265 RESID 22 (S): N 111.220 111.220 115.957 -4.737 RESID 22 (S): HA 4.398 4.398 4.254 0.144 RESID 22 (S): C 175.056 175.056 175.323 -0.267 RESID 22 (S): CA 58.530 58.530 60.441 -1.911 RESID 22 (S): CB 63.500 63.500 63.282 0.218 RESID 22 (S): H 7.967 7.967 8.431 -0.464 RESID 23 (T): N 117.440 117.440 114.412 3.028 RESID 23 (T): HA 4.279 4.279 4.523 -0.244 RESID 23 (T): C 174.573 174.573 173.103 1.470 RESID 23 (T): CA 62.920 62.920 61.359 1.561 RESID 23 (T): CB 69.260 69.260 69.328 -0.067 RESID 23 (T): H 7.936 7.936 7.579 0.357 RESID 24 (S): N 119.820 119.820 117.793 2.027 RESID 24 (S): HA 4.485 4.485 4.283 0.202 RESID 24 (S): C 174.082 174.082 175.065 -0.983 RESID 24 (S): CA 58.600 58.600 58.650 -0.050 RESID 24 (S): CB 63.430 63.430 63.836 -0.405 RESID 24 (S): H 8.438 8.438 8.028 0.410 RESID 25 (I): N 123.140 123.140 121.713 1.427 RESID 25 (I): HA 4.479 4.479 4.112 0.367 RESID 25 (I): C 176.472 176.472 176.703 -0.231 RESID 25 (I): CA 61.010 61.010 61.337 -0.328 RESID 25 (I): CB 39.460 39.460 38.316 1.144 RESID 25 (I): H 7.870 7.870 8.284 -0.414 RESID 26 (T): N 118.120 118.120 115.292 2.828 RESID 26 (T): HA 4.394 4.394 4.469 -0.075 RESID 26 (T): C 175.540 175.540 175.306 0.234 RESID 26 (T): CA 61.890 61.890 60.541 1.349 RESID 26 (T): CB 71.320 71.320 70.881 0.439 RESID 26 (T): H 8.649 8.649 8.186 0.463 RESID 27 (L): N 123.130 123.130 121.248 1.882 RESID 27 (L): HA 4.089 4.089 4.136 -0.047 RESID 27 (L): C 178.653 178.653 178.271 0.382 RESID 27 (L): CA 58.760 58.760 57.778 0.982 RESID 27 (L): CB 41.180 41.180 41.444 -0.264 RESID 27 (L): H 8.766 8.766 8.503 0.263 RESID 28 (A): N 119.510 119.510 121.141 -1.631 RESID 28 (A): HA 4.263 4.263 4.018 0.245 RESID 28 (A): C 178.218 178.218 179.711 -1.493 RESID 28 (A): CA 55.320 55.320 55.161 0.159 RESID 28 (A): CB 18.120 18.120 18.144 -0.024 RESID 28 (A): H 8.546 8.546 8.301 0.245 RESID 29 (E): N 118.210 118.210 117.825 0.385 RESID 29 (E): HA 4.081 4.081 4.113 -0.032 RESID 29 (E): C 179.929 179.929 179.372 0.557 RESID 29 (E): CA 59.300 59.300 59.155 0.145 RESID 29 (E): CB 30.076 30.076 29.481 0.595 RESID 29 (E): H 7.719 7.719 8.130 -0.411 RESID 30 (R): N 121.350 121.350 120.398 0.952 RESID 30 (R): HA 3.959 3.959 4.022 -0.063 RESID 30 (R): C 177.538 177.538 178.876 -1.338 RESID 30 (R): CA 60.645 60.645 59.646 0.999 RESID 30 (R): CB 31.000 31.000 30.067 0.933 RESID 30 (R): H 8.410 8.410 8.069 0.341 RESID 31 (Q): N 117.670 117.670 118.996 -1.326 RESID 31 (Q): HA 3.952 3.952 3.941 0.011 RESID 31 (Q): C 178.220 178.220 178.698 -0.478 RESID 31 (Q): CA 58.955 58.955 59.248 -0.293 RESID 31 (Q): CB 28.630 28.630 28.531 0.099 RESID 31 (Q): H 8.742 8.742 8.363 0.379 RESID 32 (Q): N 117.910 117.910 118.680 -0.770 RESID 32 (Q): HA 3.987 3.987 4.036 -0.049 RESID 32 (Q): C 177.712 177.712 178.740 -1.028 RESID 32 (Q): CA 58.330 58.330 58.083 0.247 RESID 32 (Q): CB 28.320 28.320 28.198 0.122 RESID 32 (Q): H 7.732 7.732 7.793 -0.061 RESID 33 (L): N 119.680 119.680 121.424 -1.744 RESID 33 (L): HA 4.404 4.404 4.119 0.285 RESID 33 (L): C 178.876 178.876 177.927 0.949 RESID 33 (L): CA 58.050 58.050 57.116 0.934 RESID 33 (L): CB 41.800 41.800 41.424 0.376 RESID 33 (L): H 7.846 7.846 8.402 -0.556 RESID 34 (A): N 121.660 121.660 122.867 -1.207 RESID 34 (A): HA 3.741 3.741 3.986 -0.245 RESID 34 (A): C 180.025 180.025 179.223 0.802 RESID 34 (A): CA 55.670 55.670 55.259 0.411 RESID 34 (A): CB 18.940 18.940 18.040 0.900 RESID 34 (A): H 8.308 8.308 8.568 -0.260 RESID 35 (Y): N 120.860 120.860 119.681 1.179 RESID 35 (Y): HA 3.758 3.758 3.850 -0.092 RESID 35 (Y): C 176.384 176.384 177.219 -0.835 RESID 35 (Y): CA 62.020 62.020 61.817 0.203 RESID 35 (Y): CB 38.460 38.460 37.948 0.512 RESID 35 (Y): H 8.457 8.457 8.402 0.055 RESID 36 (D): N 120.570 120.570 119.551 1.019 RESID 36 (D): HA 4.235 4.235 4.114 0.121 RESID 36 (D): C 180.544 180.544 178.689 1.855 RESID 36 (D): CA 57.940 57.940 57.597 0.343 RESID 36 (D): CB 40.470 40.470 40.870 -0.400 RESID 36 (D): H 9.072 9.072 8.414 0.658 RESID 37 (L): N 123.000 123.000 120.257 2.743 RESID 37 (L): HA 4.146 4.146 4.046 0.100 RESID 37 (L): C 178.743 178.743 179.175 -0.432 RESID 37 (L): CA 58.614 58.614 58.549 0.065 RESID 37 (L): CB 42.810 42.810 42.043 0.767 RESID 37 (L): H 9.068 9.068 8.475 0.593 RESID 38 (S): N 116.650 116.650 115.689 0.961 RESID 38 (S): HA 3.680 3.680 4.258 -0.578 RESID 38 (S): C 174.113 174.113 176.737 -2.624 RESID 38 (S): CA 59.430 59.430 62.348 -2.918 RESID 38 (S): CB 63.559 63.559 62.864 0.695 RESID 38 (S): H 7.824 7.824 8.167 -0.343 RESID 39 (I): N 121.198 121.198 122.054 -0.856 RESID 39 (I): HA 3.405 3.405 3.603 -0.198 RESID 39 (I): C 176.113 176.113 177.814 -1.701 RESID 39 (I): CA 62.360 62.360 63.535 -1.175 RESID 39 (I): CB 35.348 35.348 36.662 -1.314 RESID 39 (I): H 8.313 8.313 8.441 -0.128 RESID 40 (S): N 115.537 115.537 115.854 -0.317 RESID 40 (S): HA 4.534 4.534 4.302 0.232 RESID 40 (S): C 174.881 174.881 176.076 -1.195 RESID 40 (S): CA 62.520 62.520 62.131 0.389 RESID 40 (S): CB 62.670 62.670 62.940 -0.270 RESID 40 (S): H 7.961 7.961 8.502 -0.541 RESID 41 (A): N 123.360 123.360 124.138 -0.778 RESID 41 (A): HA 3.592 3.592 3.898 -0.306 RESID 41 (A): C 178.822 178.822 179.248 -0.426 RESID 41 (A): CA 54.122 54.122 54.670 -0.548 RESID 41 (A): CB 18.390 18.390 18.476 -0.086 RESID 41 (A): H 7.878 7.878 8.065 -0.187 RESID 42 (L): N 115.790 115.790 119.021 -3.231 RESID 42 (L): HA 3.576 3.576 4.182 -0.606 RESID 42 (L): C 179.683 179.683 179.563 0.120 RESID 42 (L): CA 58.731 58.731 58.252 0.479 RESID 42 (L): CB 42.210 42.210 42.221 -0.011 RESID 42 (L): H 7.737 7.737 8.245 -0.508 RESID 43 (L): N 113.670 113.670 115.041 -1.371 RESID 43 (L): HA 4.007 4.007 4.383 -0.376 RESID 43 (L): C 177.279 177.279 177.104 0.175 RESID 43 (L): CA 54.930 54.930 54.340 0.591 RESID 43 (L): CB 40.820 40.820 40.967 -0.146 RESID 43 (L): H 7.798 7.798 8.106 -0.308 RESID 44 (G): N 108.270 108.270 107.556 0.714 RESID 44 (G): C 177.020 177.020 173.906 3.114 RESID 44 (G): CA 46.890 46.890 45.141 1.749 RESID 44 (G): H 7.984 7.984 7.140 0.844 RESID 45 (D): N 128.400 128.400 126.103 2.297 RESID 45 (D): HA 4.559 4.559 4.894 -0.335 RESID 45 (D): C 177.183 177.183 175.189 1.994 RESID 45 (D): CA 55.450 55.450 54.133 1.317 RESID 45 (D): CB 39.790 39.790 39.656 0.134 RESID 45 (D): H 9.073 9.073 8.656 0.417 RESID 46 (K): N 117.230 117.230 116.804 0.426 RESID 46 (K): HA 4.945 4.945 4.330 0.615 RESID 46 (K): C 176.544 176.544 175.219 1.325 RESID 46 (K): CA 55.610 55.610 57.166 -1.556 RESID 46 (K): CB 33.960 33.960 34.068 -0.108 RESID 46 (K): H 8.987 8.987 7.935 1.052 RESID 47 (I): N 121.540 121.540 122.094 -0.554 RESID 47 (I): HA 4.097 4.097 3.845 0.252 RESID 47 (I): C 174.082 174.082 175.676 -1.594 RESID 47 (I): CA 61.080 61.080 62.275 -1.195 RESID 47 (I): CB 37.008 37.008 37.762 -0.754 RESID 47 (I): H 6.840 6.840 8.070 -1.230 RESID 48 (Y): N 123.820 123.820 124.083 -0.263 RESID 48 (Y): HA 4.309 4.309 4.040 0.269 RESID 48 (Y): C 173.249 173.249 174.293 -1.044 RESID 48 (Y): CA 57.350 57.350 56.703 0.647 RESID 48 (Y): CB 39.230 39.230 38.927 0.303 RESID 48 (Y): H 8.511 8.511 8.038 0.473 RESID 49 (N): N 116.100 116.100 119.473 -3.373 RESID 49 (N): HA 4.451 4.451 3.941 0.510 RESID 49 (N): C 175.429 175.429 176.815 -1.386 RESID 49 (N): CA 53.077 53.077 55.169 -2.092 RESID 49 (N): CB 39.916 39.916 37.957 1.959 RESID 49 (N): H 6.906 6.906 7.897 -0.991 RESID 50 (F): N 124.360 124.360 113.951 10.409 RESID 50 (F): HA 5.011 5.011 3.967 1.044 RESID 50 (F): C 176.190 176.190 176.909 -0.719 RESID 50 (F): CA 55.863 55.863 60.323 -4.460 RESID 50 (F): CB 38.482 38.482 36.617 1.865 RESID 50 (F): H 8.980 8.980 7.895 1.085 RESID 51 (G): N 109.740 109.740 106.400 3.340 RESID 51 (G): C 175.758 175.758 175.900 -0.142 RESID 51 (G): CA 48.300 48.300 47.099 1.201 RESID 51 (G): H 8.658 8.658 8.367 0.291 RESID 52 (E): N 120.700 120.700 122.336 -1.636 RESID 52 (E): HA 4.082 4.082 4.162 -0.080 RESID 52 (E): C 178.240 178.240 179.352 -1.112 RESID 52 (E): CA 59.210 59.210 59.454 -0.244 RESID 52 (E): CB 29.739 29.739 29.256 0.482 RESID 52 (E): H 8.321 8.321 8.754 -0.433 RESID 53 (L): N 119.400 119.400 122.582 -3.182 RESID 53 (L): HA 4.158 4.158 4.187 -0.029 RESID 53 (L): C 178.344 178.344 178.902 -0.558 RESID 53 (L): CA 57.790 57.790 57.949 -0.159 RESID 53 (L): CB 42.840 42.840 42.091 0.749 RESID 53 (L): H 7.694 7.694 8.084 -0.390 RESID 54 (L): N 114.230 114.230 114.587 -0.357 RESID 54 (L): HA 3.923 3.923 4.120 -0.197 RESID 54 (L): C 178.643 178.643 177.347 1.296 RESID 54 (L): CA 57.730 57.730 56.552 1.178 RESID 54 (L): CB 41.850 41.850 41.804 0.046 RESID 54 (L): H 8.369 8.369 8.263 0.106 RESID 55 (H): N 113.420 113.420 111.914 1.506 RESID 55 (H): HA 4.707 4.707 4.831 -0.124 RESID 55 (H): C 173.981 173.981 174.883 -0.902 RESID 55 (H): CA 55.520 55.520 55.499 0.021 RESID 55 (H): CB 29.280 29.280 30.860 -1.580 RESID 55 (H): H 7.569 7.569 7.591 -0.022 RESID 56 (H): N 126.050 126.050 123.177 2.873 RESID 56 (H): HA 4.481 4.481 4.669 -0.188 RESID 56 (H): C 176.705 176.705 174.824 1.881 RESID 56 (H): CA 57.350 57.350 54.435 2.915 RESID 56 (H): CB 31.720 31.720 31.330 0.390 RESID 56 (H): H 8.068 8.068 7.949 0.119 RESID 57 (P): HA 4.377 4.377 4.282 0.095 RESID 57 (P): C 179.790 179.790 178.379 1.411 RESID 57 (P): CA 65.440 65.440 65.301 0.139 RESID 57 (P): CB 32.430 32.430 31.699 0.731 RESID 58 (I): N 124.900 124.900 119.063 5.837 RESID 58 (I): HA 4.270 4.270 3.674 0.596 RESID 58 (I): C 177.782 177.782 177.060 0.722 RESID 58 (I): CA 62.530 62.530 63.905 -1.375 RESID 58 (I): CB 38.270 38.270 37.462 0.808 RESID 58 (I): H 11.871 11.871 7.449 4.422 RESID 59 (M): N 120.230 120.230 116.330 3.900 RESID 59 (M): HA 4.431 4.431 4.244 0.187 RESID 59 (M): C 178.757 178.757 178.860 -0.103 RESID 59 (M): CA 55.720 55.720 55.961 -0.241 RESID 59 (M): CB 30.980 30.980 30.750 0.230 RESID 59 (M): H 8.152 8.152 8.133 0.019 RESID 60 (E): N 119.080 119.080 119.585 -0.505 RESID 60 (E): HA 4.008 4.008 3.994 0.014 RESID 60 (E): C 178.242 178.242 178.062 0.180 RESID 60 (E): CA 58.520 58.520 58.668 -0.148 RESID 60 (E): CB 29.547 29.547 29.336 0.211 RESID 60 (E): H 7.889 7.889 7.937 -0.048 RESID 61 (T): N 106.740 106.740 110.538 -3.798 RESID 61 (T): HA 4.120 4.120 4.225 -0.105 RESID 61 (T): C 176.056 176.056 175.560 0.496 RESID 61 (T): CA 64.520 64.520 63.797 0.723 RESID 61 (T): CB 69.420 69.420 69.485 -0.065 RESID 61 (T): H 7.558 7.558 7.689 -0.131 RESID 62 (I): N 113.140 113.140 115.170 -2.030 RESID 62 (I): HA 4.587 4.587 4.485 0.102 RESID 62 (I): C 176.843 176.843 175.940 0.903 RESID 62 (I): CA 61.790 61.790 61.100 0.690 RESID 62 (I): CB 40.370 40.370 40.246 0.124 RESID 62 (I): H 7.235 7.235 7.538 -0.303 RESID 63 (V): N 122.110 122.110 118.471 3.639 RESID 63 (V): HA 3.346 3.346 3.511 -0.165 RESID 63 (V): C 175.165 175.165 175.871 -0.706 RESID 63 (V): CA 64.440 64.440 63.155 1.285 RESID 63 (V): CB 31.199 31.199 31.543 -0.344 RESID 63 (V): H 7.436 7.436 7.614 -0.178 RESID 64 (N): N 116.810 116.810 120.455 -3.645 RESID 64 (N): HA 4.781 4.781 4.289 0.492 RESID 64 (N): C 174.101 174.101 176.410 -2.309 RESID 64 (N): CA 52.900 52.900 55.183 -2.283 RESID 64 (N): CB 38.779 38.779 38.012 0.767 RESID 64 (N): H 8.352 8.352 9.321 -0.969 RESID 65 (D): N 120.930 120.930 121.395 -0.465 RESID 65 (D): HA 4.880 4.880 4.481 0.399 RESID 65 (D): C 177.534 177.534 176.852 0.682 RESID 65 (D): CA 53.170 53.170 55.669 -2.499 RESID 65 (D): CB 43.100 43.100 40.513 2.587 RESID 65 (D): H 7.453 7.453 7.848 -0.395 RESID 66 (S): HA 4.356 4.356 4.120 0.236 RESID 66 (S): C 176.310 176.310 173.531 2.779 RESID 66 (S): CA 61.350 61.350 59.520 1.830 RESID 66 (S): CB 63.120 63.120 61.702 1.419 RESID 66 (S): H 7.010 7.010 8.521 -1.511 RESID 67 (N): N 120.050 120.050 116.801 3.249 RESID 67 (N): HA 4.605 4.605 4.918 -0.314 RESID 67 (N): C 176.107 176.107 175.391 0.716 RESID 67 (N): CA 55.570 55.570 54.171 1.399 RESID 67 (N): CB 38.600 38.600 40.257 -1.657 RESID 67 (N): H 9.014 9.014 8.778 0.236 RESID 68 (Y): N 114.840 114.840 118.125 -3.285 RESID 68 (Y): HA 4.519 4.519 4.167 0.352 RESID 68 (Y): C 175.709 175.709 176.294 -0.585 RESID 68 (Y): CA 57.610 57.610 58.069 -0.459 RESID 68 (Y): CB 39.750 39.750 40.851 -1.101 RESID 68 (Y): H 8.276 8.276 9.159 -0.883 RESID 69 (D): N 122.810 122.810 122.679 0.131 RESID 69 (D): HA 4.452 4.452 4.195 0.257 RESID 69 (D): C 178.371 178.371 177.526 0.845 RESID 69 (D): CA 58.630 58.630 58.383 0.247 RESID 69 (D): CB 40.630 40.630 40.997 -0.367 RESID 69 (D): H 7.806 7.806 8.842 -1.036 RESID 70 (W): N 117.270 117.270 117.708 -0.438 RESID 70 (W): HA 4.164 4.164 4.398 -0.234 RESID 70 (W): C 176.090 176.090 177.577 -1.487 RESID 70 (W): CA 58.530 58.530 58.892 -0.362 RESID 70 (W): CB 27.550 27.550 28.254 -0.704 RESID 70 (W): H 8.172 8.172 7.753 0.419 RESID 71 (L): N 125.263 125.263 121.582 3.681 RESID 71 (L): HA 3.240 3.240 3.913 -0.673 RESID 71 (L): C 178.306 178.306 178.385 -0.079 RESID 71 (L): CA 57.610 57.610 57.320 0.290 RESID 71 (L): CB 41.190 41.190 41.206 -0.016 RESID 71 (L): H 6.251 6.251 7.095 -0.844 RESID 72 (F): N 117.630 117.630 119.874 -2.244 RESID 72 (F): HA 3.813 3.813 3.992 -0.179 RESID 72 (F): C 178.797 178.797 177.170 1.627 RESID 72 (F): CA 62.571 62.571 61.727 0.844 RESID 72 (F): CB 38.810 38.810 38.986 -0.176 RESID 72 (F): H 6.996 6.996 7.412 -0.416 RESID 73 (Q): N 117.950 117.950 118.540 -0.590 RESID 73 (Q): HA 4.066 4.066 3.896 0.170 RESID 73 (Q): C 179.341 179.341 178.256 1.085 RESID 73 (Q): CA 59.090 59.090 58.882 0.208 RESID 73 (Q): CB 28.250 28.250 28.723 -0.472 RESID 73 (Q): H 8.415 8.415 8.405 0.010 RESID 74 (L): N 122.275 122.275 122.585 -0.310 RESID 74 (L): HA 4.070 4.070 4.097 -0.027 RESID 74 (L): C 177.889 177.889 178.245 -0.356 RESID 74 (L): CA 58.570 58.570 57.733 0.837 RESID 74 (L): CB 42.180 42.180 41.802 0.378 RESID 74 (L): H 8.365 8.365 7.984 0.381 RESID 75 (L): N 118.123 118.123 119.273 -1.150 RESID 75 (L): HA 3.727 3.727 3.451 0.276 RESID 75 (L): C 180.172 180.172 178.692 1.480 RESID 75 (L): CA 58.453 58.453 58.297 0.155 RESID 75 (L): CB 42.340 42.340 41.018 1.322 RESID 75 (L): H 8.210 8.210 8.676 -0.466 RESID 76 (N): N 117.960 117.960 117.996 -0.036 RESID 76 (N): HA 4.375 4.375 4.155 0.220 RESID 76 (N): C 176.582 176.582 177.210 -0.628 RESID 76 (N): CA 56.960 56.960 56.101 0.859 RESID 76 (N): CB 38.950 38.950 37.883 1.067 RESID 76 (N): H 8.363 8.363 8.123 0.240 RESID 77 (A): N 121.740 121.740 122.404 -0.664 RESID 77 (A): HA 4.167 4.167 4.035 0.132 RESID 77 (A): C 179.988 179.988 180.020 -0.032 RESID 77 (A): CA 55.560 55.560 54.833 0.727 RESID 77 (A): CB 17.330 17.330 18.334 -1.004 RESID 77 (A): H 8.385 8.385 8.002 0.383 RESID 78 (L): N 116.550 116.550 118.588 -2.038 RESID 78 (L): HA 3.653 3.653 3.937 -0.284 RESID 78 (L): C 177.576 177.576 179.804 -2.228 RESID 78 (L): CA 58.984 58.984 57.882 1.102 RESID 78 (L): CB 42.010 42.010 40.526 1.484 RESID 78 (L): H 7.965 7.965 8.342 -0.377 RESID 79 (T): N 113.220 113.220 111.771 1.449 RESID 79 (T): HA 3.807 3.807 4.173 -0.366 RESID 79 (T): C 176.163 176.163 175.423 0.740 RESID 79 (T): CA 66.980 66.980 65.963 1.017 RESID 79 (T): CB 69.240 69.240 68.971 0.269 RESID 79 (T): H 7.565 7.565 8.021 -0.456 RESID 80 (V): N 110.800 110.800 110.835 -0.035 RESID 80 (V): HA 4.509 4.509 4.477 0.032 RESID 80 (V): C 176.751 176.751 176.239 0.512 RESID 80 (V): CA 60.890 60.890 60.983 -0.094 RESID 80 (V): CB 32.005 32.005 32.856 -0.851 RESID 80 (V): H 7.792 7.792 7.148 0.644 RESID 81 (G): N 112.910 112.910 110.007 2.903 RESID 81 (G): C 173.874 173.874 174.366 -0.492 RESID 81 (G): CA 47.280 47.280 46.149 1.131 RESID 81 (G): H 7.506 7.506 7.663 -0.157 RESID 82 (D): N 119.112 119.112 121.125 -2.013 RESID 82 (D): HA 4.840 4.840 4.620 0.220 RESID 82 (D): C 175.706 175.706 176.360 -0.654 RESID 82 (D): CA 51.920 51.920 51.861 0.059 RESID 82 (D): CB 39.950 39.950 39.521 0.429 RESID 82 (D): H 8.254 8.254 8.014 0.240 RESID 83 (F): N 123.870 123.870 123.833 0.037 RESID 83 (F): HA 3.828 3.828 4.134 -0.306 RESID 83 (F): C 177.950 177.950 177.061 0.889 RESID 83 (F): CA 62.570 62.570 60.734 1.836 RESID 83 (F): CB 39.120 39.120 38.057 1.063 RESID 83 (F): H 8.025 8.025 7.847 0.178 RESID 84 (D): N 119.583 119.583 120.640 -1.057 RESID 84 (D): HA 4.522 4.522 4.463 0.059 RESID 84 (D): C 179.005 179.005 178.622 0.383 RESID 84 (D): CA 57.660 57.660 57.385 0.275 RESID 84 (D): CB 40.560 40.560 40.749 -0.189 RESID 84 (D): H 8.464 8.464 7.466 0.998 RESID 85 (K): N 122.200 122.200 119.815 2.385 RESID 85 (K): HA 4.092 4.092 4.073 0.019 RESID 85 (K): C 178.580 178.580 179.089 -0.509 RESID 85 (K): CA 58.250 58.250 58.548 -0.298 RESID 85 (K): CB 32.310 32.310 32.187 0.123 RESID 85 (K): H 8.009 8.009 8.262 -0.253 RESID 86 (F): N 118.590 118.590 121.356 -2.766 RESID 86 (F): HA 3.836 3.836 4.075 -0.239 RESID 86 (F): C 175.649 175.649 176.689 -1.040 RESID 86 (F): CA 62.410 62.410 61.619 0.791 RESID 86 (F): CB 40.080 40.080 38.894 1.186 RESID 86 (F): H 8.331 8.331 8.815 -0.484 RESID 87 (D): N 117.790 117.790 119.003 -1.213 RESID 87 (D): HA 4.198 4.198 3.973 0.225 RESID 87 (D): C 178.542 178.542 178.520 0.022 RESID 87 (D): CA 57.840 57.840 57.534 0.306 RESID 87 (D): CB 41.890 41.890 40.614 1.276 RESID 87 (D): H 8.560 8.560 8.615 -0.055 RESID 88 (S): N 112.940 112.940 115.620 -2.680 RESID 88 (S): HA 4.153 4.153 4.238 -0.085 RESID 88 (S): C 176.823 176.823 175.826 0.997 RESID 88 (S): CA 61.590 61.590 61.872 -0.282 RESID 88 (S): CB 63.085 63.085 63.145 -0.060 RESID 88 (S): H 7.757 7.757 8.148 -0.391 RESID 89 (L): N 121.710 121.710 121.889 -0.179 RESID 89 (L): HA 4.168 4.168 4.125 0.043 RESID 89 (L): C 180.006 180.006 177.919 2.087 RESID 89 (L): CA 57.830 57.830 57.851 -0.021 RESID 89 (L): CB 43.380 43.380 41.938 1.442 RESID 89 (L): H 8.173 8.173 7.333 0.840 RESID 90 (I): N 119.830 119.830 120.626 -0.796 RESID 90 (I): HA 3.545 3.545 3.427 0.118 RESID 90 (I): C 177.083 177.083 178.477 -1.394 RESID 90 (I): CA 62.910 62.910 64.762 -1.852 RESID 90 (I): CB 36.080 36.080 36.452 -0.372 RESID 90 (I): H 8.424 8.424 8.360 0.064 RESID 91 (K): N 117.980 117.980 117.813 0.167 RESID 91 (K): HA 3.901 3.901 3.916 -0.015 RESID 91 (K): C 178.803 178.803 177.851 0.952 RESID 91 (K): CA 59.510 59.510 59.230 0.280 RESID 91 (K): CB 32.760 32.760 32.349 0.411 RESID 91 (K): H 7.569 7.569 8.178 -0.609 RESID 92 (V): N 115.450 115.450 117.182 -1.732 RESID 92 (V): HA 3.928 3.928 4.077 -0.149 RESID 92 (V): C 177.767 177.767 177.271 0.496 RESID 92 (V): CA 64.550 64.550 64.397 0.153 RESID 92 (V): CB 32.790 32.790 32.637 0.153 RESID 92 (V): H 7.432 7.432 7.736 -0.304 RESID 93 (Q): N 117.250 117.250 119.689 -2.439 RESID 93 (Q): HA 3.997 3.997 3.938 0.059 RESID 93 (Q): C 178.756 178.756 178.871 -0.115 RESID 93 (Q): CA 57.560 57.560 57.938 -0.378 RESID 93 (Q): CB 28.670 28.670 28.358 0.312 RESID 93 (Q): H 8.127 8.127 8.575 -0.448 RESID 94 (I): N 118.013 118.013 119.881 -1.868 RESID 94 (I): HA 3.640 3.640 3.745 -0.105 RESID 94 (I): C 176.252 176.252 178.712 -2.460 RESID 94 (I): CA 64.980 64.980 64.059 0.921 RESID 94 (I): CB 37.130 37.130 36.873 0.257 RESID 94 (I): H 8.390 8.390 7.758 0.632 RESID 95 (S): N 112.220 112.220 116.133 -3.913 RESID 95 (S): HA 4.158 4.158 4.149 0.009 RESID 95 (S): C 174.893 174.893 175.801 -0.908 RESID 95 (S): CA 59.890 59.890 60.982 -1.092 RESID 95 (S): CB 63.170 63.170 62.896 0.274 RESID 95 (S): H 7.227 7.227 8.318 -1.091 RESID 96 (K): N 119.000 119.000 118.728 0.272 RESID 96 (K): HA 4.325 4.325 4.107 0.218 RESID 96 (K): C 175.903 175.903 176.183 -0.280 RESID 96 (K): CA 56.600 56.600 57.510 -0.910 RESID 96 (K): CB 33.940 33.940 33.027 0.913 RESID 96 (K): H 7.250 7.250 7.631 -0.381 RESID 97 (I): N 120.530 120.530 120.070 0.460 RESID 97 (I): HA 4.599 4.599 4.571 0.028 RESID 97 (I): C 173.784 173.784 174.148 -0.364 RESID 97 (I): CA 57.412 57.412 57.816 -0.404 RESID 97 (I): CB 37.560 37.560 40.056 -2.496 RESID 97 (I): H 7.713 7.713 7.428 0.285 RESID 98 (P): HA 4.293 4.293 4.308 -0.015 RESID 98 (P): C 178.885 178.885 178.302 0.583 RESID 98 (P): CA 66.320 66.320 65.779 0.541 RESID 98 (P): CB 32.270 32.270 32.118 0.152 RESID 99 (I): N 115.600 115.600 119.006 -3.406 RESID 99 (I): HA 4.292 4.292 3.929 0.363 RESID 99 (I): C 177.025 177.025 177.606 -0.581 RESID 99 (I): CA 63.780 63.780 64.812 -1.032 RESID 99 (I): CB 38.080 38.080 38.029 0.051 RESID 99 (I): H 8.552 8.552 7.935 0.617 RESID 100 (L): N 119.430 119.430 120.891 -1.461 RESID 100 (L): HA 4.223 4.223 4.105 0.118 RESID 100 (L): C 178.223 178.223 179.480 -1.257 RESID 100 (L): CA 57.110 57.110 58.106 -0.996 RESID 100 (L): CB 42.220 42.220 41.285 0.935 RESID 100 (L): H 7.404 7.404 7.670 -0.266 RESID 101 (A): N 121.390 121.390 121.132 0.258 RESID 101 (A): HA 3.917 3.917 4.004 -0.087 RESID 101 (A): C 181.827 181.827 180.106 1.721 RESID 101 (A): CA 55.410 55.410 54.872 0.538 RESID 101 (A): CB 17.950 17.950 18.193 -0.243 RESID 101 (A): H 7.839 7.839 8.223 -0.384 RESID 102 (Q): N 115.470 115.470 115.842 -0.372 RESID 102 (Q): HA 4.077 4.077 4.075 0.002 RESID 102 (Q): C 176.572 176.572 176.820 -0.248 RESID 102 (Q): CA 57.580 57.580 57.792 -0.212 RESID 102 (Q): CB 28.630 28.630 29.147 -0.517 RESID 102 (Q): H 8.276 8.276 7.719 0.557 RESID 103 (H): N 115.980 115.980 115.596 0.384 RESID 103 (H): HA 5.124 5.124 4.976 0.148 RESID 103 (H): C 175.326 175.326 174.759 0.567 RESID 103 (H): CA 56.350 56.350 54.838 1.512 RESID 103 (H): CB 30.990 30.990 29.871 1.119 RESID 103 (H): H 7.450 7.450 7.794 -0.344 RESID 104 (E): N 122.920 122.920 122.039 0.881 RESID 104 (E): HA 3.813 3.813 3.983 -0.170 RESID 104 (E): C 177.960 177.960 177.995 -0.035 RESID 104 (E): CA 61.510 61.510 61.168 0.342 RESID 104 (E): CB 29.500 29.500 29.667 -0.167 RESID 104 (E): H 7.332 7.332 7.792 -0.460 RESID 105 (S): N 113.180 113.180 114.730 -1.550 RESID 105 (S): HA 4.234 4.234 4.305 -0.071 RESID 105 (S): C 177.512 177.512 176.427 1.085 RESID 105 (S): CA 62.100 62.100 60.918 1.182 RESID 105 (S): CB 62.100 62.100 62.624 -0.524 RESID 105 (S): H 8.931 8.931 8.555 0.376 RESID 106 (F): N 123.770 123.770 123.199 0.571 RESID 106 (F): HA 4.427 4.427 4.419 0.008 RESID 106 (F): C 178.007 178.007 176.898 1.109 RESID 106 (F): CA 61.390 61.390 61.079 0.311 RESID 106 (F): CB 39.130 39.130 39.313 -0.183 RESID 106 (F): H 8.040 8.040 8.056 -0.016 RESID 107 (L): N 121.397 121.397 120.595 0.802 RESID 107 (L): HA 4.006 4.006 3.940 0.066 RESID 107 (L): C 178.165 178.165 178.924 -0.759 RESID 107 (L): CA 58.280 58.280 58.257 0.023 RESID 107 (L): CB 42.169 42.169 41.550 0.619 RESID 107 (L): H 8.481 8.481 9.000 -0.519 RESID 108 (R): N 117.450 117.450 119.619 -2.169 RESID 108 (R): HA 4.139 4.139 3.897 0.242 RESID 108 (R): C 178.343 178.343 178.348 -0.005 RESID 108 (R): CA 59.580 59.580 60.168 -0.588 RESID 108 (R): CB 29.170 29.170 30.162 -0.992 RESID 108 (R): H 8.480 8.480 8.396 0.084 RESID 109 (Q): N 119.098 119.098 118.291 0.807 RESID 109 (Q): HA 4.075 4.075 3.973 0.102 RESID 109 (Q): CA 59.295 59.295 58.899 0.396 RESID 109 (Q): CB 29.508 29.508 28.406 1.102 RESID 109 (Q): H 7.886 7.886 8.137 -0.251 RESID 110 (K): N 121.110 121.110 120.463 0.647 RESID 110 (K): HA 3.988 3.988 3.961 0.027 RESID 110 (K): C 178.368 178.368 178.932 -0.564 RESID 110 (K): CA 61.550 61.550 58.412 3.138 RESID 110 (K): CB 30.260 30.260 32.033 -1.773 RESID 110 (K): H 8.356 8.356 7.882 0.474 RESID 111 (I): N 116.870 116.870 120.371 -3.501 RESID 111 (I): HA 3.898 3.898 3.725 0.173 RESID 111 (I): C 178.036 178.036 177.045 0.991 RESID 111 (I): CA 65.101 65.101 64.578 0.523 RESID 111 (I): CB 36.915 36.915 37.580 -0.665 RESID 111 (I): H 7.848 7.848 8.262 -0.414 RESID 112 (C): N 123.990 123.990 118.344 5.646 RESID 112 (C): HA 4.081 4.081 4.051 0.030 RESID 112 (C): C 176.276 176.276 176.577 -0.301 RESID 112 (C): CA 65.400 65.400 63.806 1.594 RESID 112 (C): CB 27.370 27.370 27.534 -0.164 RESID 112 (C): H 7.473 7.473 7.100 0.373 RESID 113 (L): N 120.218 120.218 121.867 -1.649 RESID 113 (L): HA 3.843 3.843 3.634 0.209 RESID 113 (L): C 178.584 178.584 178.774 -0.190 RESID 113 (L): CA 58.520 58.520 58.550 -0.030 RESID 113 (L): CB 42.550 42.550 41.397 1.153 RESID 113 (L): H 8.443 8.443 8.439 0.004 RESID 114 (M): N 116.910 116.910 117.844 -0.934 RESID 114 (M): HA 3.952 3.952 3.825 0.127 RESID 114 (M): C 178.724 178.724 178.010 0.714 RESID 114 (M): CA 60.070 60.070 59.486 0.584 RESID 114 (M): CB 32.910 32.910 32.653 0.257 RESID 114 (M): H 8.840 8.840 8.067 0.773 RESID 115 (T): N 115.670 115.670 116.987 -1.317 RESID 115 (T): HA 4.083 4.083 4.046 0.037 RESID 115 (T): C 177.434 177.434 176.865 0.569 RESID 115 (T): CA 66.740 66.740 66.765 -0.025 RESID 115 (T): CB 68.630 68.630 68.546 0.084 RESID 115 (T): H 8.095 8.095 8.368 -0.273 RESID 116 (L): N 125.420 125.420 123.835 1.585 RESID 116 (L): HA 3.855 3.855 4.026 -0.171 RESID 116 (L): C 176.903 176.903 178.102 -1.199 RESID 116 (L): CA 58.936 58.936 58.034 0.902 RESID 116 (L): CB 41.676 41.676 41.198 0.478 RESID 116 (L): H 8.164 8.164 8.002 0.162 RESID 117 (I): N 114.740 114.740 119.542 -4.802 RESID 117 (I): HA 3.619 3.619 3.462 0.157 RESID 117 (I): C 177.806 177.806 177.863 -0.057 RESID 117 (I): CA 64.590 64.590 65.928 -1.338 RESID 117 (I): CB 36.360 36.360 37.436 -1.076 RESID 117 (I): H 8.032 8.032 7.630 0.402 RESID 118 (E): N 121.200 121.200 120.099 1.101 RESID 118 (E): HA 4.200 4.200 4.044 0.156 RESID 118 (E): C 178.314 178.314 178.911 -0.597 RESID 118 (E): CA 59.980 59.980 60.358 -0.378 RESID 118 (E): CB 29.380 29.380 29.681 -0.301 RESID 118 (E): H 8.176 8.176 8.696 -0.520 RESID 119 (T): N 114.460 114.460 117.253 -2.793 RESID 119 (T): HA 3.917 3.917 4.026 -0.109 RESID 119 (T): C 175.551 175.551 176.903 -1.352 RESID 119 (T): CA 67.470 67.470 67.239 0.231 RESID 119 (T): CB 69.110 69.110 68.444 0.666 RESID 119 (T): H 8.008 8.008 8.257 -0.249 RESID 120 (V): N 118.050 118.050 121.260 -3.210 RESID 120 (V): HA 3.620 3.620 3.724 -0.104 RESID 120 (V): C 178.213 178.213 177.760 0.453 RESID 120 (V): CA 66.020 66.020 66.508 -0.488 RESID 120 (V): CB 31.830 31.830 31.165 0.665 RESID 120 (V): H 7.800 7.800 8.219 -0.419 RESID 121 (F): N 118.360 118.360 122.153 -3.793 RESID 121 (F): HA 4.220 4.220 4.158 0.062 RESID 121 (F): C 178.739 178.739 178.158 0.581 RESID 121 (F): CA 61.540 61.540 61.882 -0.342 RESID 121 (F): CB 40.130 40.130 38.983 1.147 RESID 121 (F): H 8.370 8.370 8.382 -0.012 RESID 122 (V): N 118.710 118.710 120.685 -1.975 RESID 122 (V): HA 3.625 3.625 3.520 0.105 RESID 122 (V): C 178.247 178.247 177.317 0.930 RESID 122 (V): CA 65.850 65.850 65.646 0.204 RESID 122 (V): CB 31.881 31.881 31.872 0.009 RESID 122 (V): H 8.959 8.959 8.558 0.401 RESID 123 (K): N 115.960 115.960 116.551 -0.591 RESID 123 (K): HA 4.316 4.316 4.245 0.071 RESID 123 (K): C 176.148 176.148 175.726 0.422 RESID 123 (K): CA 56.530 56.530 55.999 0.531 RESID 123 (K): CB 32.030 32.030 32.317 -0.287 RESID 123 (K): H 7.688 7.688 7.907 -0.219 RESID 124 (N): N 117.440 117.440 117.232 0.208 RESID 124 (N): HA 4.344 4.344 4.258 0.086 RESID 124 (N): C 174.205 174.205 174.880 -0.675 RESID 124 (N): CA 53.920 53.920 53.796 0.124 RESID 124 (N): CB 37.070 37.070 36.837 0.233 RESID 124 (N): H 7.560 7.560 7.599 -0.039 RESID 125 (I): N 116.780 116.780 117.888 -1.108 RESID 125 (I): HA 4.110 4.110 3.959 0.151 RESID 125 (I): C 175.909 175.909 175.411 0.498 RESID 125 (I): CA 61.570 61.570 62.354 -0.784 RESID 125 (I): CB 39.970 39.970 38.299 1.671 RESID 125 (I): H 7.658 7.658 8.057 -0.399 RESID 126 (R): N 122.400 122.400 122.954 -0.554 RESID 126 (R): HA 4.631 4.631 4.527 0.104 RESID 126 (R): C 175.296 175.296 175.240 0.056 RESID 126 (R): CA 55.210 55.210 56.421 -1.211 RESID 126 (R): CB 31.217 31.217 32.491 -1.274 RESID 126 (R): H 8.658 8.658 8.488 0.170 RESID 127 (M): N 119.870 119.870 118.721 1.149 RESID 127 (M): HA 5.412 5.412 5.140 0.272 RESID 127 (M): C 174.169 174.169 173.723 0.446 RESID 127 (M): CA 55.130 55.130 54.519 0.611 RESID 127 (M): CB 35.300 35.300 35.435 -0.135 RESID 127 (M): H 7.487 7.487 7.592 -0.105 RESID 128 (L): N 124.940 124.940 124.893 0.047 RESID 128 (L): HA 4.890 4.890 4.928 -0.038 RESID 128 (L): C 174.857 174.857 174.293 0.564 RESID 128 (L): CA 54.170 54.170 53.710 0.460 RESID 128 (L): CB 46.090 46.090 46.919 -0.829 RESID 128 (L): H 8.961 8.961 8.818 0.143 RESID 129 (S): N 119.080 119.080 117.687 1.393 RESID 129 (S): HA 5.503 5.503 4.906 0.597 RESID 129 (S): C 176.225 176.225 176.051 0.174 RESID 129 (S): CA 56.630 56.630 56.671 -0.041 RESID 129 (S): CB 66.030 66.030 64.506 1.524 RESID 129 (S): H 9.512 9.512 8.261 1.251 RESID 130 (F): N 120.530 120.530 124.779 -4.249 RESID 130 (F): HA 4.440 4.440 4.192 0.248 RESID 130 (F): C 179.046 179.046 177.651 1.395 RESID 130 (F): CA 58.730 58.730 59.012 -0.282 RESID 130 (F): CB 36.520 36.520 37.998 -1.478 RESID 130 (F): H 8.712 8.712 9.239 -0.527 RESID 131 (E): N 121.180 121.180 120.370 0.810 RESID 131 (E): HA 4.025 4.025 3.808 0.217 RESID 131 (E): C 178.039 178.039 178.255 -0.216 RESID 131 (E): CA 59.870 59.870 60.410 -0.540 RESID 131 (E): CB 29.470 29.470 29.492 -0.022 RESID 131 (E): H 8.961 8.961 7.845 1.116 RESID 132 (D): N 120.930 120.930 119.294 1.636 RESID 132 (D): HA 4.397 4.397 4.428 -0.031 RESID 132 (D): C 180.369 180.369 178.651 1.718 RESID 132 (D): CA 57.690 57.690 57.169 0.521 RESID 132 (D): CB 40.740 40.740 40.603 0.137 RESID 132 (D): H 8.369 8.369 7.721 0.648 RESID 133 (I): N 120.360 120.360 119.935 0.425 RESID 133 (I): HA 3.509 3.509 3.610 -0.101 RESID 133 (I): C 178.895 178.895 178.162 0.733 RESID 133 (I): CA 66.280 66.280 65.254 1.026 RESID 133 (I): CB 37.530 37.530 37.836 -0.306 RESID 133 (I): H 8.062 8.062 7.913 0.149 RESID 134 (S): N 120.050 120.050 116.804 3.246 RESID 134 (S): HA 4.074 4.074 4.228 -0.154 RESID 134 (S): C 176.934 176.934 176.204 0.730 RESID 134 (S): CA 61.240 61.240 61.528 -0.288 RESID 134 (S): CB 63.400 63.400 62.927 0.473 RESID 134 (S): H 8.823 8.823 8.387 0.436 RESID 135 (K): N 119.060 119.060 120.982 -1.922 RESID 135 (K): HA 3.930 3.930 3.935 -0.005 RESID 135 (K): C 178.986 178.986 178.710 0.276 RESID 135 (K): CA 59.270 59.270 59.035 0.235 RESID 135 (K): CB 32.470 32.470 32.386 0.084 RESID 135 (K): H 8.258 8.258 7.920 0.338 RESID 136 (A): N 118.350 118.350 119.291 -0.941 RESID 136 (A): HA 4.202 4.202 4.148 0.054 RESID 136 (A): C 178.653 178.653 177.916 0.737 RESID 136 (A): CA 54.480 54.480 54.143 0.337 RESID 136 (A): CB 18.841 18.841 19.024 -0.183 RESID 136 (A): H 7.538 7.538 8.059 -0.521 RESID 137 (T): N 101.770 101.770 107.429 -5.659 RESID 137 (T): HA 4.274 4.274 4.274 -0.000 RESID 137 (T): C 172.932 172.932 175.062 -2.130 RESID 137 (T): CA 61.990 61.990 61.904 0.086 RESID 137 (T): CB 71.200 71.200 71.355 -0.155 RESID 137 (T): H 7.777 7.777 7.429 0.348 RESID 138 (H): N 113.660 113.660 119.809 -6.149 RESID 138 (H): HA 3.959 3.959 4.116 -0.157 RESID 138 (H): C 173.700 173.700 172.924 0.776 RESID 138 (H): CA 56.330 56.330 58.148 -1.818 RESID 138 (H): CB 25.410 25.410 27.711 -2.301 RESID 138 (H): H 7.567 7.567 8.463 -0.896 RESID 139 (L): N 120.070 120.070 120.584 -0.514 RESID 139 (L): HA 4.843 4.843 4.779 0.064 RESID 139 (L): C 174.376 174.376 175.284 -0.908 RESID 139 (L): CA 51.870 51.870 51.787 0.083 RESID 139 (L): CB 44.750 44.750 42.620 2.130 RESID 139 (L): H 7.513 7.513 7.390 0.123 RESID 140 (P): HA 4.391 4.391 4.557 -0.166 RESID 140 (P): C 177.985 177.985 178.250 -0.265 RESID 140 (P): CA 62.390 62.390 62.428 -0.038 RESID 140 (P): CB 32.070 32.070 32.422 -0.352 RESID 141 (K): N 123.930 123.930 121.474 2.456 RESID 141 (K): HA 3.819 3.819 3.786 0.033 RESID 141 (K): C 178.083 178.083 177.987 0.096 RESID 141 (K): CA 60.830 60.830 60.350 0.480 RESID 141 (K): CB 31.890 31.890 32.079 -0.189 RESID 141 (K): H 8.950 8.950 8.651 0.299 RESID 142 (D): N 114.510 114.510 115.197 -0.687 RESID 142 (D): HA 4.495 4.495 4.458 0.037 RESID 142 (D): C 176.656 176.656 177.144 -0.488 RESID 142 (D): CA 55.590 55.590 56.295 -0.705 RESID 142 (D): CB 39.740 39.740 40.812 -1.072 RESID 142 (D): H 8.491 8.491 8.525 -0.034 RESID 143 (N): N 116.400 116.400 114.811 1.589 RESID 143 (N): HA 5.066 5.066 4.921 0.145 RESID 143 (N): C 175.954 175.954 176.516 -0.562 RESID 143 (N): CA 53.220 53.220 53.011 0.209 RESID 143 (N): CB 40.950 40.950 40.252 0.698 RESID 143 (N): H 8.191 8.191 7.877 0.314 RESID 144 (V): N 120.490 120.490 121.611 -1.121 RESID 144 (V): HA 3.323 3.323 3.358 -0.035 RESID 144 (V): C 176.423 176.423 176.593 -0.170 RESID 144 (V): CA 66.990 66.990 67.329 -0.339 RESID 144 (V): CB 31.440 31.440 31.654 -0.214 RESID 144 (V): H 7.472 7.472 7.895 -0.423 RESID 145 (E): N 122.340 122.340 117.984 4.356 RESID 145 (E): HA 3.261 3.261 3.619 -0.358 RESID 145 (E): C 177.853 177.853 178.342 -0.489 RESID 145 (E): CA 60.830 60.830 59.362 1.468 RESID 145 (E): CB 28.810 28.810 28.530 0.280 RESID 145 (E): H 9.141 9.141 7.989 1.152 RESID 146 (H): N 116.970 116.970 119.145 -2.175 RESID 146 (H): HA 4.174 4.174 4.301 -0.127 RESID 146 (H): C 177.947 177.947 177.316 0.631 RESID 146 (H): CA 59.540 59.540 59.532 0.008 RESID 146 (H): CB 30.450 30.450 30.044 0.406 RESID 146 (H): H 8.162 8.162 7.326 0.836 RESID 147 (L): N 120.670 120.670 121.099 -0.429 RESID 147 (L): HA 3.960 3.960 4.027 -0.067 RESID 147 (L): C 178.427 178.427 178.796 -0.369 RESID 147 (L): CA 58.270 58.270 58.203 0.067 RESID 147 (L): CB 41.736 41.736 41.502 0.235 RESID 147 (L): H 7.336 7.336 7.886 -0.550 RESID 148 (V): N 118.060 118.060 114.716 3.344 RESID 148 (V): HA 3.223 3.223 3.539 -0.316 RESID 148 (V): C 177.801 177.801 178.017 -0.216 RESID 148 (V): CA 66.961 66.961 65.979 0.982 RESID 148 (V): CB 31.010 31.010 31.444 -0.434 RESID 148 (V): H 8.172 8.172 7.826 0.346 RESID 149 (M): N 117.770 117.770 119.893 -2.123 RESID 149 (M): HA 4.123 4.123 4.039 0.084 RESID 149 (M): C 179.823 179.823 178.619 1.204 RESID 149 (M): CA 58.630 58.630 59.339 -0.709 RESID 149 (M): CB 31.496 31.496 32.030 -0.534 RESID 149 (M): H 8.585 8.585 8.512 0.073 RESID 150 (R): N 121.900 121.900 119.682 2.218 RESID 150 (R): HA 4.094 4.094 4.057 0.037 RESID 150 (R): C 177.928 177.928 178.300 -0.372 RESID 150 (R): CA 58.150 58.150 58.688 -0.537 RESID 150 (R): CB 28.750 28.750 29.530 -0.780 RESID 150 (R): H 8.160 8.160 8.209 -0.049 RESID 151 (A): N 121.710 121.710 122.393 -0.683 RESID 151 (A): HA 3.798 3.798 3.991 -0.193 RESID 151 (A): C 179.518 179.518 179.881 -0.363 RESID 151 (A): CA 55.740 55.740 55.054 0.686 RESID 151 (A): CB 17.890 17.890 17.981 -0.091 RESID 151 (A): H 8.165 8.165 7.561 0.604 RESID 152 (I): N 118.590 118.590 118.444 0.146 RESID 152 (I): HA 4.382 4.382 3.906 0.476 RESID 152 (I): C 181.439 181.439 179.195 2.244 RESID 152 (I): CA 64.560 64.560 64.772 -0.212 RESID 152 (I): CB 38.700 38.700 37.916 0.784 RESID 152 (I): H 8.331 8.331 8.371 -0.040 RESID 153 (S): N 120.250 120.250 116.612 3.638 RESID 153 (S): HA 4.279 4.279 4.234 0.045 RESID 153 (S): C 176.745 176.745 176.067 0.678 RESID 153 (S): CA 62.040 62.040 61.640 0.400 RESID 153 (S): CB 62.930 62.930 63.124 -0.194 RESID 153 (S): H 8.756 8.756 8.075 0.681 RESID 154 (L): N 119.480 119.480 118.457 1.023 RESID 154 (L): HA 4.345 4.345 4.201 0.144 RESID 154 (L): C 177.351 177.351 177.392 -0.041 RESID 154 (L): CA 55.455 55.455 55.530 -0.075 RESID 154 (L): CB 44.000 44.000 41.964 2.036 RESID 154 (L): H 8.129 8.129 7.909 0.220 RESID 155 (G): N 106.990 106.990 106.872 0.118 RESID 155 (G): C 174.867 174.867 175.522 -0.655 RESID 155 (G): CA 45.800 45.800 46.309 -0.509 RESID 155 (G): H 8.023 8.023 7.807 0.216 RESID 156 (L): N 116.510 116.510 118.086 -1.576 RESID 156 (L): HA 4.260 4.260 4.314 -0.054 RESID 156 (L): C 175.387 175.387 176.021 -0.634 RESID 156 (L): CA 55.930 55.930 55.963 -0.033 RESID 156 (L): CB 43.220 43.220 42.267 0.953 RESID 156 (L): H 8.101 8.101 7.494 0.607 RESID 157 (L): N 112.790 112.790 111.377 1.413 RESID 157 (L): HA 5.000 5.000 5.105 -0.105 RESID 157 (L): C 175.382 175.382 174.930 0.452 RESID 157 (L): CA 53.640 53.640 53.567 0.073 RESID 157 (L): CB 46.560 46.560 45.506 1.054 RESID 157 (L): H 7.194 7.194 7.314 -0.120 RESID 158 (K): N 121.010 121.010 119.947 1.063 RESID 158 (K): HA 4.795 4.795 4.787 0.008 RESID 158 (K): C 175.461 175.461 175.505 -0.044 RESID 158 (K): CA 56.060 56.060 55.769 0.291 RESID 158 (K): CB 36.190 36.190 34.659 1.531 RESID 158 (K): H 9.056 9.056 8.631 0.425 RESID 159 (G): N 109.800 109.800 111.445 -1.645 RESID 159 (G): C 170.992 170.992 172.971 -1.979 RESID 159 (G): CA 46.140 46.140 44.999 1.141 RESID 159 (G): H 8.287 8.287 8.105 0.182 RESID 160 (S): N 112.940 112.940 114.307 -1.367 RESID 160 (S): HA 4.780 4.780 4.759 0.021 RESID 160 (S): C 172.525 172.525 173.341 -0.816 RESID 160 (S): CA 56.840 56.840 57.652 -0.812 RESID 160 (S): CB 65.660 65.660 66.580 -0.920 RESID 160 (S): H 8.847 8.847 8.917 -0.070 RESID 161 (I): N 123.020 123.020 123.779 -0.759 RESID 161 (I): HA 4.406 4.406 4.105 0.301 RESID 161 (I): C 174.457 174.457 176.479 -2.022 RESID 161 (I): CA 61.419 61.419 61.458 -0.039 RESID 161 (I): CB 40.228 40.228 38.712 1.516 RESID 161 (I): H 8.867 8.867 8.699 0.168 RESID 162 (D): N 128.130 128.130 127.987 0.143 RESID 162 (D): HA 4.916 4.916 4.869 0.047 RESID 162 (D): C 176.575 176.575 176.511 0.064 RESID 162 (D): CA 51.740 51.740 52.229 -0.489 RESID 162 (D): CB 41.140 41.140 40.426 0.714 RESID 162 (D): H 8.955 8.955 8.655 0.300 RESID 163 (Q): N 123.480 123.480 122.140 1.340 RESID 163 (Q): HA 3.853 3.853 4.099 -0.246 RESID 163 (Q): C 177.627 177.627 177.791 -0.164 RESID 163 (Q): CA 59.210 59.210 59.383 -0.173 RESID 163 (Q): CB 28.920 28.920 28.644 0.276 RESID 163 (Q): H 8.982 8.982 8.697 0.285 RESID 164 (V): N 119.220 119.220 116.008 3.212 RESID 164 (V): HA 3.683 3.683 3.849 -0.166 RESID 164 (V): C 177.519 177.519 176.837 0.682 RESID 164 (V): CA 65.770 65.770 64.848 0.922 RESID 164 (V): CB 31.930 31.930 31.355 0.575 RESID 164 (V): H 7.974 7.974 8.263 -0.289 RESID 165 (N): N 114.430 114.430 118.039 -3.609 RESID 165 (N): HA 4.601 4.601 4.683 -0.082 RESID 165 (N): C 172.795 172.795 174.345 -1.550 RESID 165 (N): CA 52.900 52.900 53.216 -0.316 RESID 165 (N): CB 38.830 38.830 38.964 -0.134 RESID 165 (N): H 7.502 7.502 7.725 -0.223 RESID 166 (E): N 116.970 116.970 113.523 3.447 RESID 166 (E): HA 2.014 2.014 2.802 -0.788 RESID 166 (E): C 174.562 174.562 173.440 1.122 RESID 166 (E): CA 56.228 56.228 56.803 -0.575 RESID 166 (E): CB 26.816 26.816 26.893 -0.077 RESID 166 (E): H 7.268 7.268 7.781 -0.513 RESID 167 (L): N 117.360 117.360 116.762 0.598 RESID 167 (L): HA 4.998 4.998 4.970 0.028 RESID 167 (L): C 175.659 175.659 175.265 0.394 RESID 167 (L): CA 53.670 53.670 53.589 0.081 RESID 167 (L): CB 47.310 47.310 47.231 0.079 RESID 167 (L): H 7.699 7.699 7.417 0.282 RESID 168 (V): N 125.350 125.350 117.285 8.065 RESID 168 (V): HA 4.839 4.839 4.778 0.061 RESID 168 (V): C 174.792 174.792 174.588 0.204 RESID 168 (V): CA 61.130 61.130 60.896 0.234 RESID 168 (V): CB 34.349 34.349 36.329 -1.980 RESID 168 (V): H 9.445 9.445 9.034 0.411 RESID 169 (T): N 123.020 123.020 121.190 1.830 RESID 169 (T): HA 4.869 4.869 5.101 -0.232 RESID 169 (T): C 173.876 173.876 173.345 0.531 RESID 169 (T): CA 61.580 61.580 61.446 0.134 RESID 169 (T): CB 69.750 69.750 70.148 -0.398 RESID 169 (T): H 8.824 8.824 9.018 -0.194 RESID 170 (I): N 126.700 126.700 126.799 -0.099 RESID 170 (I): HA 4.542 4.542 4.467 0.075 RESID 170 (I): C 175.672 175.672 175.077 0.595 RESID 170 (I): CA 60.330 60.330 60.349 -0.019 RESID 170 (I): CB 39.610 39.610 40.440 -0.830 RESID 170 (I): H 8.911 8.911 8.572 0.339 RESID 171 (S): N 122.780 122.780 119.581 3.199 RESID 171 (S): HA 4.670 4.670 4.730 -0.060 RESID 171 (S): C 174.700 174.700 173.684 1.016 RESID 171 (S): CA 58.280 58.280 58.433 -0.153 RESID 171 (S): CB 64.560 64.560 65.723 -1.163 RESID 171 (S): H 9.242 9.242 9.168 0.074 RESID 172 (W): N 123.970 123.970 120.601 3.369 RESID 172 (W): HA 4.635 4.635 4.807 -0.172 RESID 172 (W): C 172.618 172.618 173.525 -0.907 RESID 172 (W): CA 58.910 58.910 57.793 1.117 RESID 172 (W): CB 31.650 31.650 32.452 -0.802 RESID 172 (W): H 7.929 7.929 7.589 0.340 RESID 173 (V): N 123.660 123.660 121.724 1.936 RESID 173 (V): HA 4.130 4.130 4.224 -0.094 RESID 173 (V): C 170.746 170.746 173.626 -2.880 RESID 173 (V): CA 59.100 59.100 59.596 -0.496 RESID 173 (V): CB 35.220 35.220 35.050 0.170 RESID 173 (V): H 6.764 6.764 7.114 -0.350 RESID 174 (Q): N 126.430 126.430 123.955 2.475 RESID 174 (Q): HA 3.606 3.606 4.065 -0.459 RESID 174 (Q): C 172.955 172.955 175.149 -2.194 RESID 174 (Q): CA 54.050 54.050 54.408 -0.358 RESID 174 (Q): CB 29.760 29.760 27.903 1.857 RESID 174 (Q): H 7.071 7.071 8.177 -1.106 RESID 175 (P): HA 3.861 3.861 4.080 -0.219 RESID 175 (P): C 175.955 175.955 176.115 -0.160 RESID 175 (P): CA 62.750 62.750 64.118 -1.367 RESID 175 (P): CB 32.400 32.400 31.789 0.611 N HA C CA CB H RESID 4 (D): ----- ----- -0.027 1.904 -1.450 ----- RESID 5 (F): 1.498 -0.163 0.609 -0.358 -0.145 -1.230 RESID 6 (N): -2.904 -0.117 -0.719 0.072 1.035 -1.185 RESID 7 (S): -4.322 0.118 1.176 0.233 -0.323 0.434 RESID 8 (F): -0.959 -0.124 0.996 0.248 -0.201 -0.057 RESID 9 (Y): 1.533 -0.073 -0.867 -0.189 -0.315 -0.907 RESID 10 (Y): -3.219 0.031 2.839 0.681 -0.534 0.027 RESID 11 (T): -1.615 0.259 ----- -0.725 0.824 0.262 RESID 12 (S): 2.624 -0.768 -0.696 1.160 -0.419 0.061 RESID 13 (L): -0.593 -0.255 2.111 1.098 -0.417 0.253 RESID 14 (L): -0.134 0.388 1.242 0.083 0.744 -0.636 RESID 15 (Y): 2.362 0.223 -0.380 -1.195 -0.046 -0.185 RESID 16 (L): 0.345 0.115 -0.351 -0.226 0.507 0.870 RESID 17 (S): 0.472 0.277 -0.531 0.270 0.270 0.135 RESID 18 (T): -3.280 0.202 -0.090 -1.817 0.364 -0.093 RESID 19 (L): 0.188 0.063 0.544 -0.166 0.003 -0.136 RESID 20 (E): 5.255 -0.068 0.605 1.104 -1.806 0.280 RESID 21 (P): ----- -0.157 -1.044 0.395 -0.265 ----- RESID 22 (S): -4.737 0.144 -0.267 -1.911 0.218 -0.464 RESID 23 (T): 3.028 -0.244 1.470 1.561 -0.067 0.357 RESID 24 (S): 2.027 0.202 -0.983 -0.050 -0.405 0.410 RESID 25 (I): 1.427 0.367 -0.231 -0.328 1.144 -0.414 RESID 26 (T): 2.828 -0.075 0.234 1.349 0.439 0.463 RESID 27 (L): 1.882 -0.047 0.382 0.982 -0.264 0.263 RESID 28 (A): -1.631 0.245 -1.493 0.159 -0.024 0.245 RESID 29 (E): 0.385 -0.032 0.557 0.145 0.595 -0.411 RESID 30 (R): 0.952 -0.063 -1.338 0.999 0.933 0.341 RESID 31 (Q): -1.326 0.011 -0.478 -0.293 0.099 0.379 RESID 32 (Q): -0.770 -0.049 -1.028 0.247 0.122 -0.061 RESID 33 (L): -1.744 0.285 0.949 0.934 0.376 -0.556 RESID 34 (A): -1.207 -0.245 0.802 0.411 0.900 -0.260 RESID 35 (Y): 1.179 -0.092 -0.835 0.203 0.512 0.055 RESID 36 (D): 1.019 0.121 1.855 0.343 -0.400 0.658 RESID 37 (L): 2.743 0.100 -0.432 0.065 0.767 0.593 RESID 38 (S): 0.961 -0.578 -2.624 -2.918 0.695 -0.343 RESID 39 (I): -0.856 -0.198 -1.701 -1.175 -1.314 -0.128 RESID 40 (S): -0.317 0.232 -1.195 0.389 -0.270 -0.541 RESID 41 (A): -0.778 -0.306 -0.426 -0.548 -0.086 -0.187 RESID 42 (L): -3.231 -0.606 0.120 0.479 -0.011 -0.508 RESID 43 (L): -1.371 -0.376 0.175 0.591 -0.146 -0.308 RESID 44 (G): 0.714 ----- 3.114 1.749 ----- 0.844 RESID 45 (D): 2.297 -0.335 1.994 1.317 0.134 0.417 RESID 46 (K): 0.426 0.615 1.325 -1.556 -0.108 1.052 RESID 47 (I): -0.554 0.252 -1.594 -1.195 -0.754 -1.230 RESID 48 (Y): -0.263 0.269 -1.044 0.647 0.303 0.473 RESID 49 (N): -3.373 0.510 -1.386 -2.092 1.959 -0.991 RESID 50 (F): 10.409 1.044 -0.719 -4.460 1.865 1.085 RESID 51 (G): 3.340 ----- -0.142 1.201 ----- 0.291 RESID 52 (E): -1.636 -0.080 -1.112 -0.244 0.482 -0.433 RESID 53 (L): -3.182 -0.029 -0.558 -0.159 0.749 -0.390 RESID 54 (L): -0.357 -0.197 1.296 1.178 0.046 0.106 RESID 55 (H): 1.506 -0.124 -0.902 0.021 -1.580 -0.022 RESID 56 (H): 2.873 -0.188 1.881 2.915 0.390 0.119 RESID 57 (P): ----- 0.095 1.411 0.139 0.731 ----- RESID 58 (I): 5.837 0.596 0.722 -1.375 0.808 4.422 RESID 59 (M): 3.900 0.187 -0.103 -0.241 0.230 0.019 RESID 60 (E): -0.505 0.014 0.180 -0.148 0.211 -0.048 RESID 61 (T): -3.798 -0.105 0.496 0.723 -0.065 -0.131 RESID 62 (I): -2.030 0.102 0.903 0.690 0.124 -0.303 RESID 63 (V): 3.639 -0.165 -0.706 1.285 -0.344 -0.178 RESID 64 (N): -3.645 0.492 -2.309 -2.283 0.767 -0.969 RESID 65 (D): -0.465 0.399 0.682 -2.499 2.587 -0.395 RESID 66 (S): ----- 0.236 2.779 1.830 1.419 -1.511 RESID 67 (N): 3.249 -0.314 0.716 1.399 -1.657 0.236 RESID 68 (Y): -3.285 0.352 -0.585 -0.459 -1.101 -0.883 RESID 69 (D): 0.131 0.257 0.845 0.247 -0.367 -1.036 RESID 70 (W): -0.438 -0.234 -1.487 -0.362 -0.704 0.419 RESID 71 (L): 3.681 -0.673 -0.079 0.290 -0.016 -0.844 RESID 72 (F): -2.244 -0.179 1.627 0.844 -0.176 -0.416 RESID 73 (Q): -0.590 0.170 1.085 0.208 -0.472 0.010 RESID 74 (L): -0.310 -0.027 -0.356 0.837 0.378 0.381 RESID 75 (L): -1.150 0.276 1.480 0.155 1.322 -0.466 RESID 76 (N): -0.036 0.220 -0.628 0.859 1.067 0.240 RESID 77 (A): -0.664 0.132 -0.032 0.727 -1.004 0.383 RESID 78 (L): -2.038 -0.284 -2.228 1.102 1.484 -0.377 RESID 79 (T): 1.449 -0.366 0.740 1.017 0.269 -0.456 RESID 80 (V): -0.035 0.032 0.512 -0.094 -0.851 0.644 RESID 81 (G): 2.903 ----- -0.492 1.131 ----- -0.157 RESID 82 (D): -2.013 0.220 -0.654 0.059 0.429 0.240 RESID 83 (F): 0.037 -0.306 0.889 1.836 1.063 0.178 RESID 84 (D): -1.057 0.059 0.383 0.275 -0.189 0.998 RESID 85 (K): 2.385 0.019 -0.509 -0.298 0.123 -0.253 RESID 86 (F): -2.766 -0.239 -1.040 0.791 1.186 -0.484 RESID 87 (D): -1.213 0.225 0.022 0.306 1.276 -0.055 RESID 88 (S): -2.680 -0.085 0.997 -0.282 -0.060 -0.391 RESID 89 (L): -0.179 0.043 2.087 -0.021 1.442 0.840 RESID 90 (I): -0.796 0.118 -1.394 -1.852 -0.372 0.064 RESID 91 (K): 0.167 -0.015 0.952 0.280 0.411 -0.609 RESID 92 (V): -1.732 -0.149 0.496 0.153 0.153 -0.304 RESID 93 (Q): -2.439 0.059 -0.115 -0.378 0.312 -0.448 RESID 94 (I): -1.868 -0.105 -2.460 0.921 0.257 0.632 RESID 95 (S): -3.913 0.009 -0.908 -1.092 0.274 -1.091 RESID 96 (K): 0.272 0.218 -0.280 -0.910 0.913 -0.381 RESID 97 (I): 0.460 0.028 -0.364 -0.404 -2.496 0.285 RESID 98 (P): ----- -0.015 0.583 0.541 0.152 ----- RESID 99 (I): -3.406 0.363 -0.581 -1.032 0.051 0.617 RESID 100 (L): -1.461 0.118 -1.257 -0.996 0.935 -0.266 RESID 101 (A): 0.258 -0.087 1.721 0.538 -0.243 -0.384 RESID 102 (Q): -0.372 0.002 -0.248 -0.212 -0.517 0.557 RESID 103 (H): 0.384 0.148 0.567 1.512 1.119 -0.344 RESID 104 (E): 0.881 -0.170 -0.035 0.342 -0.167 -0.460 RESID 105 (S): -1.550 -0.071 1.085 1.182 -0.524 0.376 RESID 106 (F): 0.571 0.008 1.109 0.311 -0.183 -0.016 RESID 107 (L): 0.802 0.066 -0.759 0.023 0.619 -0.519 RESID 108 (R): -2.169 0.242 -0.005 -0.588 -0.992 0.084 RESID 109 (Q): 0.807 0.102 ----- 0.396 1.102 -0.251 RESID 110 (K): 0.647 0.027 -0.564 3.138 -1.773 0.474 RESID 111 (I): -3.501 0.173 0.991 0.523 -0.665 -0.414 RESID 112 (C): 5.646 0.030 -0.301 1.594 -0.164 0.373 RESID 113 (L): -1.649 0.209 -0.190 -0.030 1.153 0.004 RESID 114 (M): -0.934 0.127 0.714 0.584 0.257 0.773 RESID 115 (T): -1.317 0.037 0.569 -0.025 0.084 -0.273 RESID 116 (L): 1.585 -0.171 -1.199 0.902 0.478 0.162 RESID 117 (I): -4.802 0.157 -0.057 -1.338 -1.076 0.402 RESID 118 (E): 1.101 0.156 -0.597 -0.378 -0.301 -0.520 RESID 119 (T): -2.793 -0.109 -1.352 0.231 0.666 -0.249 RESID 120 (V): -3.210 -0.104 0.453 -0.488 0.665 -0.419 RESID 121 (F): -3.793 0.062 0.581 -0.342 1.147 -0.012 RESID 122 (V): -1.975 0.105 0.930 0.204 0.009 0.401 RESID 123 (K): -0.591 0.071 0.422 0.531 -0.287 -0.219 RESID 124 (N): 0.208 0.086 -0.675 0.124 0.233 -0.039 RESID 125 (I): -1.108 0.151 0.498 -0.784 1.671 -0.399 RESID 126 (R): -0.554 0.104 0.056 -1.211 -1.274 0.170 RESID 127 (M): 1.149 0.272 0.446 0.611 -0.135 -0.105 RESID 128 (L): 0.047 -0.038 0.564 0.460 -0.829 0.143 RESID 129 (S): 1.393 0.597 0.174 -0.041 1.524 1.251 RESID 130 (F): -4.249 0.248 1.395 -0.282 -1.478 -0.527 RESID 131 (E): 0.810 0.217 -0.216 -0.540 -0.022 1.116 RESID 132 (D): 1.636 -0.031 1.718 0.521 0.137 0.648 RESID 133 (I): 0.425 -0.101 0.733 1.026 -0.306 0.149 RESID 134 (S): 3.246 -0.154 0.730 -0.288 0.473 0.436 RESID 135 (K): -1.922 -0.005 0.276 0.235 0.084 0.338 RESID 136 (A): -0.941 0.054 0.737 0.337 -0.183 -0.521 RESID 137 (T): -5.659 -0.000 -2.130 0.086 -0.155 0.348 RESID 138 (H): -6.149 -0.157 0.776 -1.818 -2.301 -0.896 RESID 139 (L): -0.514 0.064 -0.908 0.083 2.130 0.123 RESID 140 (P): ----- -0.166 -0.265 -0.038 -0.352 ----- RESID 141 (K): 2.456 0.033 0.096 0.480 -0.189 0.299 RESID 142 (D): -0.687 0.037 -0.488 -0.705 -1.072 -0.034 RESID 143 (N): 1.589 0.145 -0.562 0.209 0.698 0.314 RESID 144 (V): -1.121 -0.035 -0.170 -0.339 -0.214 -0.423 RESID 145 (E): 4.356 -0.358 -0.489 1.468 0.280 1.152 RESID 146 (H): -2.175 -0.127 0.631 0.008 0.406 0.836 RESID 147 (L): -0.429 -0.067 -0.369 0.067 0.235 -0.550 RESID 148 (V): 3.344 -0.316 -0.216 0.982 -0.434 0.346 RESID 149 (M): -2.123 0.084 1.204 -0.709 -0.534 0.073 RESID 150 (R): 2.218 0.037 -0.372 -0.537 -0.780 -0.049 RESID 151 (A): -0.683 -0.193 -0.363 0.686 -0.091 0.604 RESID 152 (I): 0.146 0.476 2.244 -0.212 0.784 -0.040 RESID 153 (S): 3.638 0.045 0.678 0.400 -0.194 0.681 RESID 154 (L): 1.023 0.144 -0.041 -0.075 2.036 0.220 RESID 155 (G): 0.118 ----- -0.655 -0.509 ----- 0.216 RESID 156 (L): -1.576 -0.054 -0.634 -0.033 0.953 0.607 RESID 157 (L): 1.413 -0.105 0.452 0.073 1.054 -0.120 RESID 158 (K): 1.063 0.008 -0.044 0.291 1.531 0.425 RESID 159 (G): -1.645 ----- -1.979 1.141 ----- 0.182 RESID 160 (S): -1.367 0.021 -0.816 -0.812 -0.920 -0.070 RESID 161 (I): -0.759 0.301 -2.022 -0.039 1.516 0.168 RESID 162 (D): 0.143 0.047 0.064 -0.489 0.714 0.300 RESID 163 (Q): 1.340 -0.246 -0.164 -0.173 0.276 0.285 RESID 164 (V): 3.212 -0.166 0.682 0.922 0.575 -0.289 RESID 165 (N): -3.609 -0.082 -1.550 -0.316 -0.134 -0.223 RESID 166 (E): 3.447 -0.788 1.122 -0.575 -0.077 -0.513 RESID 167 (L): 0.598 0.028 0.394 0.081 0.079 0.282 RESID 168 (V): 8.065 0.061 0.204 0.234 -1.980 0.411 RESID 169 (T): 1.830 -0.232 0.531 0.134 -0.398 -0.194 RESID 170 (I): -0.099 0.075 0.595 -0.019 -0.830 0.339 RESID 171 (S): 3.199 -0.060 1.016 -0.153 -1.163 0.074 RESID 172 (W): 3.369 -0.172 -0.907 1.117 -0.802 0.340 RESID 173 (V): 1.936 -0.094 -2.880 -0.496 0.170 -0.350 RESID 174 (Q): 2.475 -0.459 -2.194 -0.358 1.857 -1.106 RESID 175 (P): ----- -0.219 -0.160 -1.367 0.611 ----- DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 165 Average Difference: 0.013 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 177 Average Difference: -0.013 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 170 Average Difference: -0.022 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 173 Average Difference: -0.086 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 168 Average Difference: -0.113 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 166 Average Difference: -0.018 +/- 0.619 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 3.850 0.290 RESID 2 (K): CA 56.090 56.090 56.893 -0.803 RESID 2 (K): CB 32.930 32.930 30.847 2.083 RESID 4 (D): C 176.140 176.140 176.588 -0.448 RESID 4 (D): CA 55.530 55.530 52.962 2.568 RESID 4 (D): CB 41.980 41.980 43.727 -1.748 RESID 5 (F): N 122.270 122.270 120.668 1.602 RESID 5 (F): HA 4.179 4.179 4.304 -0.125 RESID 5 (F): C 177.706 177.706 177.092 0.614 RESID 5 (F): CA 61.880 61.880 62.413 -0.533 RESID 5 (F): CB 38.900 38.900 39.072 -0.172 RESID 5 (F): H 7.853 7.853 9.112 -1.259 RESID 6 (N): N 114.920 114.920 117.873 -2.953 RESID 6 (N): HA 4.401 4.401 4.583 -0.182 RESID 6 (N): C 176.990 176.990 177.609 -0.619 RESID 6 (N): CA 56.470 56.470 56.722 -0.252 RESID 6 (N): CB 39.223 39.223 38.342 0.881 RESID 6 (N): H 8.051 8.051 9.190 -1.139 RESID 7 (S): N 112.970 112.970 117.514 -4.544 RESID 7 (S): HA 4.435 4.435 4.310 0.125 RESID 7 (S): C 177.780 177.780 176.638 1.142 RESID 7 (S): CA 61.440 61.440 61.556 -0.116 RESID 7 (S): CB 62.770 62.770 63.104 -0.334 RESID 7 (S): H 8.041 8.041 7.885 0.156 RESID 8 (F): N 123.560 123.560 124.207 -0.647 RESID 8 (F): HA 4.067 4.067 4.156 -0.089 RESID 8 (F): C 177.959 177.959 177.175 0.784 RESID 8 (F): CA 62.110 62.110 61.489 0.621 RESID 8 (F): CB 38.966 38.966 39.062 -0.096 RESID 8 (F): H 8.364 8.364 8.641 -0.277 RESID 9 (Y): N 122.550 122.550 121.489 1.061 RESID 9 (Y): HA 4.000 4.000 3.947 0.053 RESID 9 (Y): C 176.360 176.360 176.804 -0.444 RESID 9 (Y): CA 62.010 62.010 61.998 0.012 RESID 9 (Y): CB 38.200 38.200 38.232 -0.032 RESID 9 (Y): H 8.230 8.230 9.102 -0.873 RESID 10 (Y): N 115.490 115.490 119.018 -3.528 RESID 10 (Y): HA 4.106 4.106 3.858 0.248 RESID 10 (Y): C 180.280 180.280 177.639 2.641 RESID 10 (Y): CA 62.520 62.520 61.526 0.994 RESID 10 (Y): CB 37.930 37.930 38.763 -0.833 RESID 10 (Y): H 7.958 7.958 8.475 -0.517 RESID 11 (T): N 115.140 115.140 116.101 -0.961 RESID 11 (T): HA 3.934 3.934 3.696 0.238 RESID 11 (T): CA 66.560 66.560 66.890 -0.330 RESID 11 (T): CB 68.750 68.750 67.934 0.816 RESID 11 (T): H 8.806 8.806 8.534 0.272 RESID 12 (S): N 120.384 120.384 117.734 2.650 RESID 12 (S): HA 3.346 3.346 4.071 -0.725 RESID 12 (S): C 175.891 175.891 176.206 -0.315 RESID 12 (S): CA 62.740 62.740 61.777 0.963 RESID 12 (S): CB 62.580 62.580 62.710 -0.130 RESID 12 (S): H 8.151 8.151 7.935 0.216 RESID 13 (L): N 121.640 121.640 121.261 0.379 RESID 13 (L): HA 3.801 3.801 3.927 -0.126 RESID 13 (L): C 180.374 180.374 178.063 2.311 RESID 13 (L): CA 58.350 58.350 57.278 1.072 RESID 13 (L): CB 41.410 41.410 41.732 -0.322 RESID 13 (L): H 7.893 7.893 7.670 0.223 RESID 14 (L): N 120.470 120.470 120.672 -0.202 RESID 14 (L): HA 4.161 4.161 3.733 0.428 RESID 14 (L): C 179.880 179.880 178.276 1.604 RESID 14 (L): CA 58.000 58.000 57.655 0.345 RESID 14 (L): CB 41.550 41.550 41.717 -0.167 RESID 14 (L): H 7.528 7.528 8.158 -0.630 RESID 15 (Y): N 122.257 122.257 119.055 3.202 RESID 15 (Y): HA 4.265 4.265 4.139 0.126 RESID 15 (Y): C 177.033 177.033 177.505 -0.472 RESID 15 (Y): CA 60.730 60.730 60.807 -0.077 RESID 15 (Y): CB 38.100 38.100 38.296 -0.196 RESID 15 (Y): H 8.135 8.135 8.299 -0.164 RESID 16 (L): N 118.440 118.440 118.792 -0.352 RESID 16 (L): HA 3.805 3.805 3.712 0.093 RESID 16 (L): C 179.055 179.055 178.936 0.119 RESID 16 (L): CA 57.213 57.213 57.244 -0.031 RESID 16 (L): CB 42.065 42.065 41.711 0.354 RESID 16 (L): H 8.452 8.452 7.858 0.594 RESID 17 (S): N 114.450 114.450 114.684 -0.234 RESID 17 (S): HA 4.430 4.430 4.171 0.259 RESID 17 (S): C 175.197 175.197 175.850 -0.653 RESID 17 (S): CA 61.040 61.040 60.793 0.247 RESID 17 (S): CB 63.460 63.460 63.392 0.069 RESID 17 (S): H 7.848 7.848 7.917 -0.069 RESID 18 (T): N 110.850 110.850 111.378 -0.528 RESID 18 (T): HA 4.452 4.452 4.245 0.207 RESID 18 (T): C 174.439 174.439 174.103 0.336 RESID 18 (T): CA 61.421 61.421 63.225 -1.804 RESID 18 (T): CB 69.940 69.940 69.160 0.780 RESID 18 (T): H 7.505 7.505 7.818 -0.313 RESID 19 (L): N 123.180 123.180 120.965 2.215 RESID 19 (L): HA 4.160 4.160 4.648 -0.488 RESID 19 (L): C 176.926 176.926 175.318 1.608 RESID 19 (L): CA 55.290 55.290 52.694 2.596 RESID 19 (L): CB 42.448 42.448 45.458 -3.010 RESID 19 (L): H 7.095 7.095 7.476 -0.381 RESID 20 (E): N 125.330 125.330 121.313 4.017 RESID 20 (E): HA 4.608 4.608 4.354 0.254 RESID 20 (E): C 175.915 175.915 175.734 0.181 RESID 20 (E): CA 54.773 54.773 55.338 -0.565 RESID 20 (E): CB 29.590 29.590 29.637 -0.047 RESID 20 (E): H 8.535 8.535 8.504 0.031 RESID 21 (P): HA 4.333 4.333 4.190 0.143 RESID 21 (P): C 177.196 177.196 177.375 -0.179 RESID 21 (P): CA 64.780 64.780 64.393 0.387 RESID 21 (P): CB 31.850 31.850 31.868 -0.018 RESID 22 (S): N 111.220 111.220 116.499 -5.279 RESID 22 (S): HA 4.398 4.398 4.391 0.007 RESID 22 (S): C 175.056 175.056 174.032 1.024 RESID 22 (S): CA 58.530 58.530 57.593 0.938 RESID 22 (S): CB 63.500 63.500 62.215 1.285 RESID 22 (S): H 7.967 7.967 8.032 -0.065 RESID 23 (T): N 117.440 117.440 114.408 3.032 RESID 23 (T): HA 4.279 4.279 4.208 0.071 RESID 23 (T): C 174.573 174.573 175.668 -1.095 RESID 23 (T): CA 62.920 62.920 61.733 1.187 RESID 23 (T): CB 69.260 69.260 69.645 -0.385 RESID 23 (T): H 7.936 7.936 7.629 0.307 RESID 24 (S): N 119.820 119.820 118.336 1.484 RESID 24 (S): HA 4.485 4.485 4.279 0.206 RESID 24 (S): C 174.082 174.082 174.740 -0.658 RESID 24 (S): CA 58.600 58.600 59.961 -1.361 RESID 24 (S): CB 63.430 63.430 62.931 0.499 RESID 24 (S): H 8.438 8.438 8.466 -0.028 RESID 25 (I): N 123.140 123.140 121.972 1.168 RESID 25 (I): HA 4.479 4.479 4.086 0.393 RESID 25 (I): C 176.472 176.472 175.866 0.606 RESID 25 (I): CA 61.010 61.010 61.184 -0.174 RESID 25 (I): CB 39.460 39.460 38.734 0.726 RESID 25 (I): H 7.870 7.870 7.580 0.290 RESID 26 (T): N 118.120 118.120 115.671 2.449 RESID 26 (T): HA 4.394 4.394 4.541 -0.147 RESID 26 (T): C 175.540 175.540 175.460 0.080 RESID 26 (T): CA 61.890 61.890 60.653 1.237 RESID 26 (T): CB 71.320 71.320 70.195 1.125 RESID 26 (T): H 8.649 8.649 8.149 0.500 RESID 27 (L): N 123.130 123.130 121.835 1.295 RESID 27 (L): HA 4.089 4.089 3.964 0.125 RESID 27 (L): C 178.653 178.653 178.254 0.399 RESID 27 (L): CA 58.760 58.760 58.508 0.252 RESID 27 (L): CB 41.180 41.180 41.686 -0.506 RESID 27 (L): H 8.766 8.766 8.408 0.358 RESID 28 (A): N 119.510 119.510 121.016 -1.506 RESID 28 (A): HA 4.263 4.263 4.020 0.243 RESID 28 (A): C 178.218 178.218 179.683 -1.465 RESID 28 (A): CA 55.320 55.320 54.983 0.337 RESID 28 (A): CB 18.120 18.120 18.086 0.034 RESID 28 (A): H 8.546 8.546 8.315 0.231 RESID 29 (E): N 118.210 118.210 118.211 -0.001 RESID 29 (E): HA 4.081 4.081 4.073 0.008 RESID 29 (E): C 179.929 179.929 179.285 0.644 RESID 29 (E): CA 59.300 59.300 59.256 0.044 RESID 29 (E): CB 30.076 30.076 29.616 0.460 RESID 29 (E): H 7.719 7.719 8.085 -0.366 RESID 30 (R): N 121.350 121.350 120.428 0.922 RESID 30 (R): HA 3.959 3.959 4.015 -0.056 RESID 30 (R): C 177.538 177.538 178.841 -1.303 RESID 30 (R): CA 60.645 60.645 59.916 0.729 RESID 30 (R): CB 31.000 31.000 30.098 0.902 RESID 30 (R): H 8.410 8.410 8.377 0.033 RESID 31 (Q): N 117.670 117.670 119.055 -1.385 RESID 31 (Q): HA 3.952 3.952 4.062 -0.110 RESID 31 (Q): C 178.220 178.220 178.913 -0.693 RESID 31 (Q): CA 58.955 58.955 59.425 -0.470 RESID 31 (Q): CB 28.630 28.630 28.621 0.009 RESID 31 (Q): H 8.742 8.742 8.396 0.346 RESID 32 (Q): N 117.910 117.910 118.903 -0.993 RESID 32 (Q): HA 3.987 3.987 4.155 -0.168 RESID 32 (Q): C 177.712 177.712 178.768 -1.056 RESID 32 (Q): CA 58.330 58.330 58.514 -0.184 RESID 32 (Q): CB 28.320 28.320 28.462 -0.142 RESID 32 (Q): H 7.732 7.732 7.905 -0.173 RESID 33 (L): N 119.680 119.680 121.268 -1.588 RESID 33 (L): HA 4.404 4.404 4.104 0.300 RESID 33 (L): C 178.876 178.876 178.325 0.551 RESID 33 (L): CA 58.050 58.050 57.456 0.594 RESID 33 (L): CB 41.800 41.800 41.384 0.416 RESID 33 (L): H 7.846 7.846 8.537 -0.691 RESID 34 (A): N 121.660 121.660 122.732 -1.072 RESID 34 (A): HA 3.741 3.741 3.935 -0.194 RESID 34 (A): C 180.025 180.025 179.027 0.998 RESID 34 (A): CA 55.670 55.670 55.400 0.270 RESID 34 (A): CB 18.940 18.940 18.093 0.847 RESID 34 (A): H 8.308 8.308 8.641 -0.333 RESID 35 (Y): N 120.860 120.860 119.530 1.330 RESID 35 (Y): HA 3.758 3.758 3.657 0.101 RESID 35 (Y): C 176.384 176.384 177.049 -0.665 RESID 35 (Y): CA 62.020 62.020 61.544 0.476 RESID 35 (Y): CB 38.460 38.460 37.527 0.933 RESID 35 (Y): H 8.457 8.457 8.312 0.145 RESID 36 (D): N 120.570 120.570 119.292 1.278 RESID 36 (D): HA 4.235 4.235 3.972 0.263 RESID 36 (D): C 180.544 180.544 178.566 1.978 RESID 36 (D): CA 57.940 57.940 57.380 0.559 RESID 36 (D): CB 40.470 40.470 40.834 -0.364 RESID 36 (D): H 9.072 9.072 8.340 0.732 RESID 37 (L): N 123.000 123.000 120.336 2.664 RESID 37 (L): HA 4.146 4.146 3.967 0.179 RESID 37 (L): C 178.743 178.743 179.083 -0.340 RESID 37 (L): CA 58.614 58.614 58.516 0.098 RESID 37 (L): CB 42.810 42.810 42.088 0.722 RESID 37 (L): H 9.068 9.068 8.424 0.644 RESID 38 (S): N 116.650 116.650 114.155 2.495 RESID 38 (S): HA 3.680 3.680 3.917 -0.237 RESID 38 (S): C 174.113 174.113 176.280 -2.167 RESID 38 (S): CA 59.430 59.430 62.109 -2.679 RESID 38 (S): CB 63.559 63.559 62.780 0.779 RESID 38 (S): H 7.824 7.824 7.876 -0.052 RESID 39 (I): N 121.198 121.198 122.268 -1.070 RESID 39 (I): HA 3.405 3.405 3.468 -0.063 RESID 39 (I): C 176.113 176.113 177.559 -1.446 RESID 39 (I): CA 62.360 62.360 63.750 -1.390 RESID 39 (I): CB 35.348 35.348 36.740 -1.393 RESID 39 (I): H 8.313 8.313 8.318 -0.005 RESID 40 (S): N 115.537 115.537 114.998 0.539 RESID 40 (S): HA 4.534 4.534 4.066 0.468 RESID 40 (S): C 174.881 174.881 175.666 -0.785 RESID 40 (S): CA 62.520 62.520 61.863 0.657 RESID 40 (S): CB 62.670 62.670 62.739 -0.069 RESID 40 (S): H 7.961 7.961 8.341 -0.380 RESID 41 (A): N 123.360 123.360 123.445 -0.085 RESID 41 (A): HA 3.592 3.592 3.910 -0.318 RESID 41 (A): C 178.822 178.822 179.979 -1.157 RESID 41 (A): CA 54.122 54.122 54.050 0.072 RESID 41 (A): CB 18.390 18.390 17.916 0.474 RESID 41 (A): H 7.878 7.878 7.427 0.451 RESID 42 (L): N 115.790 115.790 118.721 -2.931 RESID 42 (L): HA 3.576 3.576 4.145 -0.569 RESID 42 (L): C 179.683 179.683 177.146 2.537 RESID 42 (L): CA 58.731 58.731 57.642 1.089 RESID 42 (L): CB 42.210 42.210 42.427 -0.217 RESID 42 (L): H 7.737 7.737 7.998 -0.261 RESID 43 (L): N 113.670 113.670 109.870 3.800 RESID 43 (L): HA 4.007 4.007 4.054 -0.047 RESID 43 (L): C 177.279 177.279 175.660 1.619 RESID 43 (L): CA 54.930 54.930 52.429 2.501 RESID 43 (L): CB 40.820 40.820 39.943 0.877 RESID 43 (L): H 7.798 7.798 7.296 0.502 RESID 44 (G): N 108.270 108.270 108.457 -0.187 RESID 44 (G): C 177.020 177.020 174.529 2.491 RESID 44 (G): CA 46.890 46.890 44.467 2.423 RESID 44 (G): H 7.984 7.984 7.259 0.725 RESID 45 (D): N 128.400 128.400 122.635 5.765 RESID 45 (D): HA 4.559 4.559 4.946 -0.387 RESID 45 (D): C 177.183 177.183 176.851 0.332 RESID 45 (D): CA 55.450 55.450 56.081 -0.631 RESID 45 (D): CB 39.790 39.790 41.510 -1.720 RESID 45 (D): H 9.073 9.073 9.123 -0.050 RESID 46 (K): N 117.230 117.230 115.031 2.199 RESID 46 (K): HA 4.945 4.945 4.530 0.415 RESID 46 (K): C 176.544 176.544 175.993 0.551 RESID 46 (K): CA 55.610 55.610 55.863 -0.253 RESID 46 (K): CB 33.960 33.960 33.858 0.102 RESID 46 (K): H 8.987 8.987 8.341 0.646 RESID 47 (I): N 121.540 121.540 121.128 0.412 RESID 47 (I): HA 4.097 4.097 4.136 -0.039 RESID 47 (I): C 174.082 174.082 175.894 -1.812 RESID 47 (I): CA 61.080 61.080 61.225 -0.145 RESID 47 (I): CB 37.008 37.008 38.280 -1.272 RESID 47 (I): H 6.840 6.840 7.572 -0.732 RESID 48 (Y): N 123.820 123.820 128.643 -4.823 RESID 48 (Y): HA 4.309 4.309 4.324 -0.015 RESID 48 (Y): C 173.249 173.249 175.123 -1.874 RESID 48 (Y): CA 57.350 57.350 58.481 -1.131 RESID 48 (Y): CB 39.230 39.230 40.252 -1.022 RESID 48 (Y): H 8.511 8.511 8.592 -0.081 RESID 49 (N): N 116.100 116.100 120.663 -4.563 RESID 49 (N): HA 4.451 4.451 4.030 0.420 RESID 49 (N): C 175.429 175.429 176.220 -0.791 RESID 49 (N): CA 53.077 53.077 51.448 1.629 RESID 49 (N): CB 39.916 39.916 36.780 3.136 RESID 49 (N): H 6.906 6.906 8.186 -1.280 RESID 50 (F): N 124.360 124.360 122.050 2.310 RESID 50 (F): HA 5.011 5.011 4.338 0.673 RESID 50 (F): C 176.190 176.190 177.634 -1.444 RESID 50 (F): CA 55.863 55.863 57.923 -2.060 RESID 50 (F): CB 38.482 38.482 38.145 0.337 RESID 50 (F): H 8.980 8.980 8.408 0.572 RESID 51 (G): N 109.740 109.740 108.178 1.562 RESID 51 (G): C 175.758 175.758 175.748 0.010 RESID 51 (G): CA 48.300 48.300 47.373 0.927 RESID 51 (G): H 8.658 8.658 8.310 0.348 RESID 52 (E): N 120.700 120.700 123.002 -2.302 RESID 52 (E): HA 4.082 4.082 4.171 -0.089 RESID 52 (E): C 178.240 178.240 179.238 -0.998 RESID 52 (E): CA 59.210 59.210 58.900 0.310 RESID 52 (E): CB 29.739 29.739 29.792 -0.053 RESID 52 (E): H 8.321 8.321 8.375 -0.054 RESID 53 (L): N 119.400 119.400 122.805 -3.405 RESID 53 (L): HA 4.158 4.158 4.083 0.075 RESID 53 (L): C 178.344 178.344 178.753 -0.409 RESID 53 (L): CA 57.790 57.790 58.047 -0.258 RESID 53 (L): CB 42.840 42.840 42.023 0.817 RESID 53 (L): H 7.694 7.694 7.542 0.152 RESID 54 (L): N 114.230 114.230 113.992 0.238 RESID 54 (L): HA 3.923 3.923 4.082 -0.159 RESID 54 (L): C 178.643 178.643 177.294 1.349 RESID 54 (L): CA 57.730 57.730 56.488 1.242 RESID 54 (L): CB 41.850 41.850 41.688 0.162 RESID 54 (L): H 8.369 8.369 8.185 0.184 RESID 55 (H): N 113.420 113.420 111.809 1.611 RESID 55 (H): HA 4.707 4.707 4.772 -0.065 RESID 55 (H): C 173.981 173.981 174.938 -0.957 RESID 55 (H): CA 55.520 55.520 55.481 0.039 RESID 55 (H): CB 29.280 29.280 30.818 -1.538 RESID 55 (H): H 7.569 7.569 7.639 -0.071 RESID 56 (H): N 126.050 126.050 123.135 2.915 RESID 56 (H): HA 4.481 4.481 4.610 -0.129 RESID 56 (H): C 176.705 176.705 174.770 1.935 RESID 56 (H): CA 57.350 57.350 55.156 2.194 RESID 56 (H): CB 31.720 31.720 31.237 0.483 RESID 56 (H): H 8.068 8.068 7.953 0.115 RESID 57 (P): HA 4.377 4.377 4.117 0.260 RESID 57 (P): C 179.790 179.790 178.401 1.389 RESID 57 (P): CA 65.440 65.440 65.341 0.099 RESID 57 (P): CB 32.430 32.430 31.595 0.835 RESID 58 (I): N 124.900 124.900 119.011 5.889 RESID 58 (I): HA 4.270 4.270 3.662 0.608 RESID 58 (I): C 177.782 177.782 176.745 1.037 RESID 58 (I): CA 62.530 62.530 63.797 -1.266 RESID 58 (I): CB 38.270 38.270 37.531 0.739 RESID 58 (I): H 11.871 11.871 7.552 4.319 RESID 59 (M): N 120.230 120.230 116.251 3.979 RESID 59 (M): HA 4.431 4.431 4.204 0.227 RESID 59 (M): C 178.757 178.757 178.195 0.562 RESID 59 (M): CA 55.720 55.720 58.302 -2.582 RESID 59 (M): CB 30.980 30.980 31.955 -0.975 RESID 59 (M): H 8.152 8.152 8.160 -0.008 RESID 60 (E): N 119.080 119.080 120.211 -1.131 RESID 60 (E): HA 4.008 4.008 3.928 0.080 RESID 60 (E): C 178.242 178.242 178.062 0.180 RESID 60 (E): CA 58.520 58.520 59.174 -0.654 RESID 60 (E): CB 29.547 29.547 28.402 1.145 RESID 60 (E): H 7.889 7.889 7.970 -0.081 RESID 61 (T): N 106.740 106.740 109.535 -2.795 RESID 61 (T): HA 4.120 4.120 4.133 -0.013 RESID 61 (T): C 176.056 176.056 175.888 0.168 RESID 61 (T): CA 64.520 64.520 64.256 0.264 RESID 61 (T): CB 69.420 69.420 69.295 0.125 RESID 61 (T): H 7.558 7.558 7.520 0.038 RESID 62 (I): N 113.140 113.140 114.071 -0.931 RESID 62 (I): HA 4.587 4.587 4.567 0.020 RESID 62 (I): C 176.843 176.843 176.838 0.005 RESID 62 (I): CA 61.790 61.790 61.545 0.245 RESID 62 (I): CB 40.370 40.370 40.623 -0.253 RESID 62 (I): H 7.235 7.235 7.641 -0.406 RESID 63 (V): N 122.110 122.110 118.854 3.256 RESID 63 (V): HA 3.346 3.346 2.554 0.792 RESID 63 (V): C 175.165 175.165 175.775 -0.610 RESID 63 (V): CA 64.440 64.440 64.753 -0.313 RESID 63 (V): CB 31.199 31.199 31.410 -0.211 RESID 63 (V): H 7.436 7.436 7.892 -0.456 RESID 64 (N): N 116.810 116.810 115.293 1.517 RESID 64 (N): HA 4.781 4.781 4.689 0.092 RESID 64 (N): C 174.101 174.101 173.929 0.172 RESID 64 (N): CA 52.900 52.900 52.644 0.256 RESID 64 (N): CB 38.779 38.779 39.671 -0.892 RESID 64 (N): H 8.352 8.352 8.059 0.293 RESID 65 (D): N 120.930 120.930 119.325 1.605 RESID 65 (D): HA 4.880 4.880 4.769 0.111 RESID 65 (D): C 177.534 177.534 176.473 1.061 RESID 65 (D): CA 53.170 53.170 53.297 -0.127 RESID 65 (D): CB 43.100 43.100 43.455 -0.355 RESID 65 (D): H 7.453 7.453 7.547 -0.094 RESID 66 (S): HA 4.356 4.356 4.170 0.186 RESID 66 (S): C 176.310 176.310 175.482 0.828 RESID 66 (S): CA 61.350 61.350 60.995 0.355 RESID 66 (S): CB 63.120 63.120 63.449 -0.329 RESID 66 (S): H 7.010 7.010 8.659 -1.649 RESID 67 (N): N 120.050 120.050 119.677 0.373 RESID 67 (N): HA 4.605 4.605 4.338 0.267 RESID 67 (N): C 176.107 176.107 175.562 0.545 RESID 67 (N): CA 55.570 55.570 55.614 -0.044 RESID 67 (N): CB 38.600 38.600 38.779 -0.179 RESID 67 (N): H 9.014 9.014 8.304 0.710 RESID 68 (Y): N 114.840 114.840 112.958 1.882 RESID 68 (Y): HA 4.519 4.519 4.306 0.213 RESID 68 (Y): C 175.709 175.709 175.437 0.272 RESID 68 (Y): CA 57.610 57.610 56.029 1.581 RESID 68 (Y): CB 39.750 39.750 37.653 2.097 RESID 68 (Y): H 8.276 8.276 7.460 0.816 RESID 69 (D): N 122.810 122.810 122.993 -0.183 RESID 69 (D): HA 4.452 4.452 4.440 0.012 RESID 69 (D): C 178.371 178.371 177.661 0.710 RESID 69 (D): CA 58.630 58.630 58.008 0.622 RESID 69 (D): CB 40.630 40.630 41.191 -0.561 RESID 69 (D): H 7.806 7.806 7.671 0.135 RESID 70 (W): N 117.270 117.270 119.030 -1.760 RESID 70 (W): HA 4.164 4.164 4.488 -0.324 RESID 70 (W): C 176.090 176.090 177.657 -1.567 RESID 70 (W): CA 58.530 58.530 60.283 -1.753 RESID 70 (W): CB 27.550 27.550 28.170 -0.620 RESID 70 (W): H 8.172 8.172 8.041 0.131 RESID 71 (L): N 125.263 125.263 122.711 2.552 RESID 71 (L): HA 3.240 3.240 3.700 -0.460 RESID 71 (L): C 178.306 178.306 178.247 0.059 RESID 71 (L): CA 57.610 57.610 57.032 0.577 RESID 71 (L): CB 41.190 41.190 40.302 0.888 RESID 71 (L): H 6.251 6.251 6.289 -0.038 RESID 72 (F): N 117.630 117.630 119.860 -2.230 RESID 72 (F): HA 3.813 3.813 4.007 -0.194 RESID 72 (F): C 178.797 178.797 177.330 1.467 RESID 72 (F): CA 62.571 62.571 61.370 1.202 RESID 72 (F): CB 38.810 38.810 38.795 0.015 RESID 72 (F): H 6.996 6.996 8.603 -1.607 RESID 73 (Q): N 117.950 117.950 117.794 0.156 RESID 73 (Q): HA 4.066 4.066 3.619 0.447 RESID 73 (Q): C 179.341 179.341 178.226 1.115 RESID 73 (Q): CA 59.090 59.090 58.533 0.557 RESID 73 (Q): CB 28.250 28.250 28.775 -0.525 RESID 73 (Q): H 8.415 8.415 8.430 -0.015 RESID 74 (L): N 122.275 122.275 122.946 -0.671 RESID 74 (L): HA 4.070 4.070 4.165 -0.095 RESID 74 (L): C 177.889 177.889 178.277 -0.388 RESID 74 (L): CA 58.570 58.570 57.628 0.942 RESID 74 (L): CB 42.180 42.180 41.782 0.398 RESID 74 (L): H 8.365 8.365 8.181 0.184 RESID 75 (L): N 118.123 118.123 119.338 -1.215 RESID 75 (L): HA 3.727 3.727 3.762 -0.035 RESID 75 (L): C 180.172 180.172 179.236 0.936 RESID 75 (L): CA 58.453 58.453 58.366 0.087 RESID 75 (L): CB 42.340 42.340 41.101 1.239 RESID 75 (L): H 8.210 8.210 8.432 -0.222 RESID 76 (N): N 117.960 117.960 118.000 -0.040 RESID 76 (N): HA 4.375 4.375 4.305 0.070 RESID 76 (N): C 176.582 176.582 177.156 -0.574 RESID 76 (N): CA 56.960 56.960 56.211 0.749 RESID 76 (N): CB 38.950 38.950 37.973 0.977 RESID 76 (N): H 8.363 8.363 8.186 0.177 RESID 77 (A): N 121.740 121.740 122.002 -0.262 RESID 77 (A): HA 4.167 4.167 4.081 0.086 RESID 77 (A): C 179.988 179.988 179.909 0.079 RESID 77 (A): CA 55.560 55.560 55.042 0.518 RESID 77 (A): CB 17.330 17.330 18.455 -1.125 RESID 77 (A): H 8.385 8.385 8.383 0.003 RESID 78 (L): N 116.550 116.550 117.021 -0.471 RESID 78 (L): HA 3.653 3.653 4.190 -0.537 RESID 78 (L): C 177.576 177.576 179.084 -1.508 RESID 78 (L): CA 58.984 58.984 57.556 1.428 RESID 78 (L): CB 42.010 42.010 41.807 0.203 RESID 78 (L): H 7.965 7.965 7.643 0.322 RESID 79 (T): N 113.220 113.220 114.462 -1.242 RESID 79 (T): HA 3.807 3.807 4.053 -0.246 RESID 79 (T): C 176.163 176.163 175.870 0.293 RESID 79 (T): CA 66.980 66.980 66.015 0.965 RESID 79 (T): CB 69.240 69.240 69.362 -0.122 RESID 79 (T): H 7.565 7.565 8.169 -0.604 RESID 80 (V): N 110.800 110.800 113.310 -2.510 RESID 80 (V): HA 4.509 4.509 4.262 0.247 RESID 80 (V): C 176.751 176.751 176.839 -0.088 RESID 80 (V): CA 60.890 60.890 62.153 -1.263 RESID 80 (V): CB 32.005 32.005 32.112 -0.107 RESID 80 (V): H 7.792 7.792 7.833 -0.041 RESID 81 (G): N 112.910 112.910 110.089 2.821 RESID 81 (G): C 173.874 173.874 173.216 0.658 RESID 81 (G): CA 47.280 47.280 45.363 1.917 RESID 81 (G): H 7.506 7.506 7.721 -0.215 RESID 82 (D): N 119.112 119.112 121.204 -2.092 RESID 82 (D): HA 4.840 4.840 4.579 0.261 RESID 82 (D): C 175.706 175.706 176.263 -0.557 RESID 82 (D): CA 51.920 51.920 51.767 0.153 RESID 82 (D): CB 39.950 39.950 41.879 -1.929 RESID 82 (D): H 8.254 8.254 7.880 0.374 RESID 83 (F): N 123.870 123.870 124.660 -0.790 RESID 83 (F): HA 3.828 3.828 4.283 -0.455 RESID 83 (F): C 177.950 177.950 177.388 0.562 RESID 83 (F): CA 62.570 62.570 60.915 1.655 RESID 83 (F): CB 39.120 39.120 38.646 0.474 RESID 83 (F): H 8.025 8.025 8.240 -0.215 RESID 84 (D): N 119.583 119.583 120.285 -0.702 RESID 84 (D): HA 4.522 4.522 4.586 -0.064 RESID 84 (D): C 179.005 179.005 178.709 0.296 RESID 84 (D): CA 57.660 57.660 57.724 -0.064 RESID 84 (D): CB 40.560 40.560 41.068 -0.507 RESID 84 (D): H 8.464 8.464 8.415 0.049 RESID 85 (K): N 122.200 122.200 119.862 2.338 RESID 85 (K): HA 4.092 4.092 4.141 -0.049 RESID 85 (K): C 178.580 178.580 179.157 -0.577 RESID 85 (K): CA 58.250 58.250 58.726 -0.476 RESID 85 (K): CB 32.310 32.310 32.183 0.127 RESID 85 (K): H 8.009 8.009 8.640 -0.631 RESID 86 (F): N 118.590 118.590 121.454 -2.864 RESID 86 (F): HA 3.836 3.836 4.155 -0.319 RESID 86 (F): C 175.649 175.649 176.704 -1.055 RESID 86 (F): CA 62.410 62.410 61.532 0.878 RESID 86 (F): CB 40.080 40.080 38.940 1.140 RESID 86 (F): H 8.331 8.331 8.536 -0.205 RESID 87 (D): N 117.790 117.790 119.577 -1.787 RESID 87 (D): HA 4.198 4.198 3.906 0.292 RESID 87 (D): C 178.542 178.542 178.276 0.266 RESID 87 (D): CA 57.840 57.840 57.756 0.084 RESID 87 (D): CB 41.890 41.890 40.702 1.188 RESID 87 (D): H 8.560 8.560 8.831 -0.271 RESID 88 (S): N 112.940 112.940 115.626 -2.686 RESID 88 (S): HA 4.153 4.153 4.267 -0.114 RESID 88 (S): C 176.823 176.823 175.875 0.948 RESID 88 (S): CA 61.590 61.590 61.907 -0.318 RESID 88 (S): CB 63.085 63.085 63.206 -0.121 RESID 88 (S): H 7.757 7.757 8.172 -0.415 RESID 89 (L): N 121.710 121.710 121.803 -0.093 RESID 89 (L): HA 4.168 4.168 4.215 -0.047 RESID 89 (L): C 180.006 180.006 177.990 2.016 RESID 89 (L): CA 57.830 57.830 57.728 0.102 RESID 89 (L): CB 43.380 43.380 42.088 1.292 RESID 89 (L): H 8.173 8.173 7.412 0.761 RESID 90 (I): N 119.830 119.830 120.880 -1.050 RESID 90 (I): HA 3.545 3.545 3.495 0.050 RESID 90 (I): C 177.083 177.083 178.580 -1.497 RESID 90 (I): CA 62.910 62.910 64.613 -1.703 RESID 90 (I): CB 36.080 36.080 36.497 -0.417 RESID 90 (I): H 8.424 8.424 8.508 -0.084 RESID 91 (K): N 117.980 117.980 117.725 0.255 RESID 91 (K): HA 3.901 3.901 3.964 -0.063 RESID 91 (K): C 178.803 178.803 177.928 0.875 RESID 91 (K): CA 59.510 59.510 59.133 0.377 RESID 91 (K): CB 32.760 32.760 32.336 0.424 RESID 91 (K): H 7.569 7.569 8.238 -0.669 RESID 92 (V): N 115.450 115.450 117.726 -2.276 RESID 92 (V): HA 3.928 3.928 4.051 -0.123 RESID 92 (V): C 177.767 177.767 177.599 0.168 RESID 92 (V): CA 64.550 64.550 64.854 -0.304 RESID 92 (V): CB 32.790 32.790 32.718 0.072 RESID 92 (V): H 7.432 7.432 7.751 -0.319 RESID 93 (Q): N 117.250 117.250 119.510 -2.260 RESID 93 (Q): HA 3.997 3.997 4.000 -0.003 RESID 93 (Q): C 178.756 178.756 178.959 -0.203 RESID 93 (Q): CA 57.560 57.560 57.936 -0.376 RESID 93 (Q): CB 28.670 28.670 28.363 0.307 RESID 93 (Q): H 8.127 8.127 8.651 -0.524 RESID 94 (I): N 118.013 118.013 120.093 -2.080 RESID 94 (I): HA 3.640 3.640 3.801 -0.161 RESID 94 (I): C 176.252 176.252 178.722 -2.470 RESID 94 (I): CA 64.980 64.980 63.389 1.591 RESID 94 (I): CB 37.130 37.130 36.882 0.248 RESID 94 (I): H 8.390 8.390 7.524 0.866 RESID 95 (S): N 112.220 112.220 117.062 -4.842 RESID 95 (S): HA 4.158 4.158 4.132 0.026 RESID 95 (S): C 174.893 174.893 175.907 -1.014 RESID 95 (S): CA 59.890 59.890 61.019 -1.129 RESID 95 (S): CB 63.170 63.170 63.014 0.156 RESID 95 (S): H 7.227 7.227 8.186 -0.959 RESID 96 (K): N 119.000 119.000 118.504 0.496 RESID 96 (K): HA 4.325 4.325 4.203 0.122 RESID 96 (K): C 175.903 175.903 176.002 -0.099 RESID 96 (K): CA 56.600 56.600 56.975 -0.375 RESID 96 (K): CB 33.940 33.940 33.096 0.844 RESID 96 (K): H 7.250 7.250 7.868 -0.618 RESID 97 (I): N 120.530 120.530 120.694 -0.164 RESID 97 (I): HA 4.599 4.599 4.580 0.019 RESID 97 (I): C 173.784 173.784 174.225 -0.441 RESID 97 (I): CA 57.412 57.412 58.022 -0.610 RESID 97 (I): CB 37.560 37.560 40.463 -2.903 RESID 97 (I): H 7.713 7.713 7.438 0.275 RESID 98 (P): HA 4.293 4.293 4.291 0.002 RESID 98 (P): C 178.885 178.885 178.264 0.621 RESID 98 (P): CA 66.320 66.320 65.823 0.497 RESID 98 (P): CB 32.270 32.270 32.120 0.150 RESID 99 (I): N 115.600 115.600 119.054 -3.454 RESID 99 (I): HA 4.292 4.292 3.911 0.381 RESID 99 (I): C 177.025 177.025 177.661 -0.636 RESID 99 (I): CA 63.780 63.780 64.678 -0.898 RESID 99 (I): CB 38.080 38.080 37.953 0.127 RESID 99 (I): H 8.552 8.552 7.844 0.708 RESID 100 (L): N 119.430 119.430 120.082 -0.652 RESID 100 (L): HA 4.223 4.223 4.093 0.130 RESID 100 (L): C 178.223 178.223 178.284 -0.061 RESID 100 (L): CA 57.110 57.110 57.373 -0.263 RESID 100 (L): CB 42.220 42.220 41.449 0.771 RESID 100 (L): H 7.404 7.404 7.615 -0.211 RESID 101 (A): N 121.390 121.390 118.993 2.397 RESID 101 (A): HA 3.917 3.917 4.083 -0.166 RESID 101 (A): C 181.827 181.827 180.502 1.325 RESID 101 (A): CA 55.410 55.410 54.507 0.903 RESID 101 (A): CB 17.950 17.950 18.849 -0.899 RESID 101 (A): H 7.839 7.839 7.967 -0.128 RESID 102 (Q): N 115.470 115.470 117.443 -1.973 RESID 102 (Q): HA 4.077 4.077 4.071 0.006 RESID 102 (Q): C 176.572 176.572 177.767 -1.195 RESID 102 (Q): CA 57.580 57.580 58.375 -0.795 RESID 102 (Q): CB 28.630 28.630 29.218 -0.588 RESID 102 (Q): H 8.276 8.276 7.761 0.515 RESID 103 (H): N 115.980 115.980 115.340 0.640 RESID 103 (H): HA 5.124 5.124 4.948 0.176 RESID 103 (H): C 175.326 175.326 175.236 0.090 RESID 103 (H): CA 56.350 56.350 55.155 1.195 RESID 103 (H): CB 30.990 30.990 28.955 2.035 RESID 103 (H): H 7.450 7.450 7.869 -0.419 RESID 104 (E): N 122.920 122.920 121.432 1.488 RESID 104 (E): HA 3.813 3.813 4.056 -0.243 RESID 104 (E): C 177.960 177.960 177.975 -0.015 RESID 104 (E): CA 61.510 61.510 60.435 1.075 RESID 104 (E): CB 29.500 29.500 29.505 -0.005 RESID 104 (E): H 7.332 7.332 7.660 -0.328 RESID 105 (S): N 113.180 113.180 114.747 -1.567 RESID 105 (S): HA 4.234 4.234 4.299 -0.065 RESID 105 (S): C 177.512 177.512 176.894 0.618 RESID 105 (S): CA 62.100 62.100 61.125 0.975 RESID 105 (S): CB 62.100 62.100 62.748 -0.648 RESID 105 (S): H 8.931 8.931 8.546 0.385 RESID 106 (F): N 123.770 123.770 124.407 -0.637 RESID 106 (F): HA 4.427 4.427 4.369 0.058 RESID 106 (F): C 178.007 178.007 177.606 0.401 RESID 106 (F): CA 61.390 61.390 61.246 0.144 RESID 106 (F): CB 39.130 39.130 39.372 -0.242 RESID 106 (F): H 8.040 8.040 7.419 0.621 RESID 107 (L): N 121.397 121.397 120.819 0.578 RESID 107 (L): HA 4.006 4.006 4.147 -0.141 RESID 107 (L): C 178.165 178.165 179.457 -1.292 RESID 107 (L): CA 58.280 58.280 58.653 -0.373 RESID 107 (L): CB 42.169 42.169 41.413 0.756 RESID 107 (L): H 8.481 8.481 8.885 -0.404 RESID 108 (R): N 117.450 117.450 118.469 -1.019 RESID 108 (R): HA 4.139 4.139 4.080 0.059 RESID 108 (R): C 178.343 178.343 178.379 -0.036 RESID 108 (R): CA 59.580 59.580 59.843 -0.263 RESID 108 (R): CB 29.170 29.170 29.862 -0.692 RESID 108 (R): H 8.480 8.480 8.759 -0.279 RESID 109 (Q): N 119.098 119.098 119.699 -0.601 RESID 109 (Q): HA 4.075 4.075 3.957 0.118 RESID 109 (Q): CA 59.295 59.295 59.385 -0.090 RESID 109 (Q): CB 29.508 29.508 28.469 1.039 RESID 109 (Q): H 7.886 7.886 8.227 -0.341 RESID 110 (K): N 121.110 121.110 120.424 0.686 RESID 110 (K): HA 3.988 3.988 4.051 -0.063 RESID 110 (K): C 178.368 178.368 178.731 -0.363 RESID 110 (K): CA 61.550 61.550 58.770 2.780 RESID 110 (K): CB 30.260 30.260 32.164 -1.904 RESID 110 (K): H 8.356 8.356 8.214 0.142 RESID 111 (I): N 116.870 116.870 120.585 -3.715 RESID 111 (I): HA 3.898 3.898 3.752 0.146 RESID 111 (I): C 178.036 178.036 177.261 0.775 RESID 111 (I): CA 65.101 65.101 64.888 0.213 RESID 111 (I): CB 36.915 36.915 37.572 -0.656 RESID 111 (I): H 7.848 7.848 8.038 -0.190 RESID 112 (C): N 123.990 123.990 118.548 5.442 RESID 112 (C): HA 4.081 4.081 4.087 -0.006 RESID 112 (C): C 176.276 176.276 176.869 -0.593 RESID 112 (C): CA 65.400 65.400 63.727 1.673 RESID 112 (C): CB 27.370 27.370 27.522 -0.152 RESID 112 (C): H 7.473 7.473 7.185 0.288 RESID 113 (L): N 120.218 120.218 121.068 -0.850 RESID 113 (L): HA 3.843 3.843 3.698 0.145 RESID 113 (L): C 178.584 178.584 178.946 -0.362 RESID 113 (L): CA 58.520 58.520 58.505 0.015 RESID 113 (L): CB 42.550 42.550 41.679 0.871 RESID 113 (L): H 8.443 8.443 8.560 -0.117 RESID 114 (M): N 116.910 116.910 116.531 0.379 RESID 114 (M): HA 3.952 3.952 4.039 -0.087 RESID 114 (M): C 178.724 178.724 178.628 0.096 RESID 114 (M): CA 60.070 60.070 59.426 0.644 RESID 114 (M): CB 32.910 32.910 32.322 0.588 RESID 114 (M): H 8.840 8.840 8.264 0.576 RESID 115 (T): N 115.670 115.670 117.295 -1.625 RESID 115 (T): HA 4.083 4.083 3.956 0.127 RESID 115 (T): C 177.434 177.434 176.496 0.938 RESID 115 (T): CA 66.740 66.740 67.542 -0.802 RESID 115 (T): CB 68.630 68.630 68.369 0.261 RESID 115 (T): H 8.095 8.095 8.469 -0.374 RESID 116 (L): N 125.420 125.420 123.524 1.896 RESID 116 (L): HA 3.855 3.855 4.020 -0.165 RESID 116 (L): C 176.903 176.903 177.908 -1.005 RESID 116 (L): CA 58.936 58.936 58.028 0.908 RESID 116 (L): CB 41.676 41.676 41.191 0.485 RESID 116 (L): H 8.164 8.164 7.704 0.460 RESID 117 (I): N 114.740 114.740 119.976 -5.236 RESID 117 (I): HA 3.619 3.619 3.405 0.214 RESID 117 (I): C 177.806 177.806 178.219 -0.413 RESID 117 (I): CA 64.590 64.590 65.794 -1.204 RESID 117 (I): CB 36.360 36.360 37.417 -1.058 RESID 117 (I): H 8.032 8.032 8.175 -0.143 RESID 118 (E): N 121.200 121.200 119.658 1.542 RESID 118 (E): HA 4.200 4.200 4.275 -0.075 RESID 118 (E): C 178.314 178.314 179.494 -1.180 RESID 118 (E): CA 59.980 59.980 59.340 0.640 RESID 118 (E): CB 29.380 29.380 28.993 0.387 RESID 118 (E): H 8.176 8.176 8.616 -0.440 RESID 119 (T): N 114.460 114.460 117.201 -2.741 RESID 119 (T): HA 3.917 3.917 4.043 -0.126 RESID 119 (T): C 175.551 175.551 177.128 -1.577 RESID 119 (T): CA 67.470 67.470 66.618 0.852 RESID 119 (T): CB 69.110 69.110 68.408 0.702 RESID 119 (T): H 8.008 8.008 8.324 -0.316 RESID 120 (V): N 118.050 118.050 121.132 -3.082 RESID 120 (V): HA 3.620 3.620 3.734 -0.114 RESID 120 (V): C 178.213 178.213 177.679 0.534 RESID 120 (V): CA 66.020 66.020 66.262 -0.242 RESID 120 (V): CB 31.830 31.830 31.218 0.612 RESID 120 (V): H 7.800 7.800 8.163 -0.363 RESID 121 (F): N 118.360 118.360 121.500 -3.140 RESID 121 (F): HA 4.220 4.220 4.220 -0.000 RESID 121 (F): C 178.739 178.739 177.873 0.866 RESID 121 (F): CA 61.540 61.540 61.308 0.232 RESID 121 (F): CB 40.130 40.130 39.142 0.988 RESID 121 (F): H 8.370 8.370 8.325 0.045 RESID 122 (V): N 118.710 118.710 116.456 2.254 RESID 122 (V): HA 3.625 3.625 3.315 0.310 RESID 122 (V): C 178.247 178.247 176.998 1.249 RESID 122 (V): CA 65.850 65.850 65.397 0.453 RESID 122 (V): CB 31.881 31.881 31.568 0.313 RESID 122 (V): H 8.959 8.959 8.658 0.301 RESID 123 (K): N 115.960 115.960 117.341 -1.381 RESID 123 (K): HA 4.316 4.316 4.262 0.054 RESID 123 (K): C 176.148 176.148 175.707 0.441 RESID 123 (K): CA 56.530 56.530 55.460 1.070 RESID 123 (K): CB 32.030 32.030 32.072 -0.042 RESID 123 (K): H 7.688 7.688 7.570 0.118 RESID 124 (N): N 117.440 117.440 117.326 0.114 RESID 124 (N): HA 4.344 4.344 4.401 -0.057 RESID 124 (N): C 174.205 174.205 174.532 -0.327 RESID 124 (N): CA 53.920 53.920 53.853 0.067 RESID 124 (N): CB 37.070 37.070 37.424 -0.354 RESID 124 (N): H 7.560 7.560 7.703 -0.143 RESID 125 (I): N 116.780 116.780 117.931 -1.151 RESID 125 (I): HA 4.110 4.110 4.089 0.021 RESID 125 (I): C 175.909 175.909 175.407 0.502 RESID 125 (I): CA 61.570 61.570 61.665 -0.095 RESID 125 (I): CB 39.970 39.970 38.357 1.613 RESID 125 (I): H 7.658 7.658 7.769 -0.111 RESID 126 (R): N 122.400 122.400 122.064 0.336 RESID 126 (R): HA 4.631 4.631 4.504 0.127 RESID 126 (R): C 175.296 175.296 175.158 0.138 RESID 126 (R): CA 55.210 55.210 55.474 -0.264 RESID 126 (R): CB 31.217 31.217 32.082 -0.865 RESID 126 (R): H 8.658 8.658 8.555 0.103 RESID 127 (M): N 119.870 119.870 119.635 0.235 RESID 127 (M): HA 5.412 5.412 5.246 0.166 RESID 127 (M): C 174.169 174.169 173.992 0.177 RESID 127 (M): CA 55.130 55.130 54.403 0.727 RESID 127 (M): CB 35.300 35.300 35.540 -0.240 RESID 127 (M): H 7.487 7.487 7.726 -0.239 RESID 128 (L): N 124.940 124.940 123.902 1.038 RESID 128 (L): HA 4.890 4.890 5.037 -0.147 RESID 128 (L): C 174.857 174.857 175.042 -0.185 RESID 128 (L): CA 54.170 54.170 53.303 0.867 RESID 128 (L): CB 46.090 46.090 47.156 -1.066 RESID 128 (L): H 8.961 8.961 8.968 -0.007 RESID 129 (S): N 119.080 119.080 114.106 4.974 RESID 129 (S): HA 5.503 5.503 5.220 0.283 RESID 129 (S): C 176.225 176.225 175.972 0.253 RESID 129 (S): CA 56.630 56.630 56.641 -0.011 RESID 129 (S): CB 66.030 66.030 65.454 0.576 RESID 129 (S): H 9.512 9.512 8.251 1.261 RESID 130 (F): N 120.530 120.530 122.437 -1.907 RESID 130 (F): HA 4.440 4.440 4.139 0.301 RESID 130 (F): C 179.046 179.046 177.817 1.229 RESID 130 (F): CA 58.730 58.730 59.886 -1.156 RESID 130 (F): CB 36.520 36.520 37.883 -1.363 RESID 130 (F): H 8.712 8.712 9.348 -0.636 RESID 131 (E): N 121.180 121.180 120.266 0.914 RESID 131 (E): HA 4.025 4.025 3.840 0.185 RESID 131 (E): C 178.039 178.039 178.096 -0.057 RESID 131 (E): CA 59.870 59.870 60.189 -0.319 RESID 131 (E): CB 29.470 29.470 29.391 0.079 RESID 131 (E): H 8.961 8.961 8.618 0.343 RESID 132 (D): N 120.930 120.930 119.733 1.197 RESID 132 (D): HA 4.397 4.397 4.455 -0.058 RESID 132 (D): C 180.369 180.369 178.816 1.553 RESID 132 (D): CA 57.690 57.690 57.315 0.375 RESID 132 (D): CB 40.740 40.740 40.914 -0.174 RESID 132 (D): H 8.369 8.369 7.818 0.551 RESID 133 (I): N 120.360 120.360 119.362 0.998 RESID 133 (I): HA 3.509 3.509 3.638 -0.129 RESID 133 (I): C 178.895 178.895 178.143 0.752 RESID 133 (I): CA 66.280 66.280 65.690 0.590 RESID 133 (I): CB 37.530 37.530 37.786 -0.256 RESID 133 (I): H 8.062 8.062 8.151 -0.089 RESID 134 (S): N 120.050 120.050 116.880 3.170 RESID 134 (S): HA 4.074 4.074 4.211 -0.137 RESID 134 (S): C 176.934 176.934 176.162 0.772 RESID 134 (S): CA 61.240 61.240 61.645 -0.405 RESID 134 (S): CB 63.400 63.400 63.038 0.362 RESID 134 (S): H 8.823 8.823 8.439 0.384 RESID 135 (K): N 119.060 119.060 121.177 -2.117 RESID 135 (K): HA 3.930 3.930 4.026 -0.096 RESID 135 (K): C 178.986 178.986 178.700 0.286 RESID 135 (K): CA 59.270 59.270 58.966 0.304 RESID 135 (K): CB 32.470 32.470 32.481 -0.011 RESID 135 (K): H 8.258 8.258 7.936 0.322 RESID 136 (A): N 118.350 118.350 118.789 -0.439 RESID 136 (A): HA 4.202 4.202 4.460 -0.258 RESID 136 (A): C 178.653 178.653 176.997 1.656 RESID 136 (A): CA 54.480 54.480 53.492 0.988 RESID 136 (A): CB 18.841 18.841 19.076 -0.235 RESID 136 (A): H 7.538 7.538 7.896 -0.358 RESID 137 (T): N 101.770 101.770 107.905 -6.135 RESID 137 (T): HA 4.274 4.274 4.349 -0.075 RESID 137 (T): C 172.932 172.932 174.401 -1.469 RESID 137 (T): CA 61.990 61.990 61.506 0.484 RESID 137 (T): CB 71.200 71.200 71.419 -0.219 RESID 137 (T): H 7.777 7.777 7.394 0.383 RESID 138 (H): N 113.660 113.660 116.271 -2.611 RESID 138 (H): HA 3.959 3.959 4.196 -0.237 RESID 138 (H): C 173.700 173.700 174.588 -0.888 RESID 138 (H): CA 56.330 56.330 56.796 -0.466 RESID 138 (H): CB 25.410 25.410 27.048 -1.638 RESID 138 (H): H 7.567 7.567 8.364 -0.797 RESID 139 (L): N 120.070 120.070 120.930 -0.860 RESID 139 (L): HA 4.843 4.843 4.675 0.168 RESID 139 (L): C 174.376 174.376 175.988 -1.612 RESID 139 (L): CA 51.870 51.870 52.282 -0.412 RESID 139 (L): CB 44.750 44.750 42.010 2.740 RESID 139 (L): H 7.513 7.513 7.498 0.015 RESID 140 (P): HA 4.391 4.391 4.602 -0.211 RESID 140 (P): C 177.985 177.985 178.150 -0.165 RESID 140 (P): CA 62.390 62.390 62.589 -0.199 RESID 140 (P): CB 32.070 32.070 32.495 -0.425 RESID 141 (K): N 123.930 123.930 121.194 2.736 RESID 141 (K): HA 3.819 3.819 3.929 -0.110 RESID 141 (K): C 178.083 178.083 177.521 0.562 RESID 141 (K): CA 60.830 60.830 60.089 0.741 RESID 141 (K): CB 31.890 31.890 32.173 -0.283 RESID 141 (K): H 8.950 8.950 8.787 0.163 RESID 142 (D): N 114.510 114.510 115.022 -0.512 RESID 142 (D): HA 4.495 4.495 4.578 -0.083 RESID 142 (D): C 176.656 176.656 176.635 0.021 RESID 142 (D): CA 55.590 55.590 55.735 -0.145 RESID 142 (D): CB 39.740 39.740 40.881 -1.141 RESID 142 (D): H 8.491 8.491 8.170 0.321 RESID 143 (N): N 116.400 116.400 115.741 0.659 RESID 143 (N): HA 5.066 5.066 4.861 0.205 RESID 143 (N): C 175.954 175.954 176.308 -0.354 RESID 143 (N): CA 53.220 53.220 53.152 0.068 RESID 143 (N): CB 40.950 40.950 40.087 0.863 RESID 143 (N): H 8.191 8.191 7.940 0.251 RESID 144 (V): N 120.490 120.490 122.443 -1.953 RESID 144 (V): HA 3.323 3.323 3.639 -0.316 RESID 144 (V): C 176.423 176.423 175.864 0.559 RESID 144 (V): CA 66.990 66.990 65.457 1.533 RESID 144 (V): CB 31.440 31.440 31.491 -0.051 RESID 144 (V): H 7.472 7.472 7.997 -0.525 RESID 145 (E): N 122.340 122.340 118.589 3.751 RESID 145 (E): HA 3.261 3.261 3.687 -0.426 RESID 145 (E): C 177.853 177.853 178.322 -0.469 RESID 145 (E): CA 60.830 60.830 59.168 1.662 RESID 145 (E): CB 28.810 28.810 27.929 0.881 RESID 145 (E): H 9.141 9.141 8.412 0.729 RESID 146 (H): N 116.970 116.970 119.185 -2.215 RESID 146 (H): HA 4.174 4.174 4.327 -0.153 RESID 146 (H): C 177.947 177.947 177.736 0.211 RESID 146 (H): CA 59.540 59.540 59.223 0.317 RESID 146 (H): CB 30.450 30.450 29.846 0.604 RESID 146 (H): H 8.162 8.162 7.831 0.331 RESID 147 (L): N 120.670 120.670 120.466 0.204 RESID 147 (L): HA 3.960 3.960 4.132 -0.172 RESID 147 (L): C 178.427 178.427 178.635 -0.208 RESID 147 (L): CA 58.270 58.270 57.910 0.360 RESID 147 (L): CB 41.736 41.736 41.529 0.207 RESID 147 (L): H 7.336 7.336 7.594 -0.258 RESID 148 (V): N 118.060 118.060 116.387 1.673 RESID 148 (V): HA 3.223 3.223 3.688 -0.465 RESID 148 (V): C 177.801 177.801 178.178 -0.377 RESID 148 (V): CA 66.961 66.961 65.587 1.374 RESID 148 (V): CB 31.010 31.010 30.672 0.338 RESID 148 (V): H 8.172 8.172 7.399 0.773 RESID 149 (M): N 117.770 117.770 120.161 -2.391 RESID 149 (M): HA 4.123 4.123 3.987 0.136 RESID 149 (M): C 179.823 179.823 178.419 1.404 RESID 149 (M): CA 58.630 58.630 59.537 -0.907 RESID 149 (M): CB 31.496 31.496 31.905 -0.409 RESID 149 (M): H 8.585 8.585 8.587 -0.002 RESID 150 (R): N 121.900 121.900 119.215 2.685 RESID 150 (R): HA 4.094 4.094 3.964 0.130 RESID 150 (R): C 177.928 177.928 178.323 -0.395 RESID 150 (R): CA 58.150 58.150 59.234 -1.084 RESID 150 (R): CB 28.750 28.750 29.742 -0.992 RESID 150 (R): H 8.160 8.160 8.105 0.055 RESID 151 (A): N 121.710 121.710 122.197 -0.487 RESID 151 (A): HA 3.798 3.798 3.931 -0.133 RESID 151 (A): C 179.518 179.518 179.429 0.089 RESID 151 (A): CA 55.740 55.740 55.107 0.633 RESID 151 (A): CB 17.890 17.890 18.300 -0.410 RESID 151 (A): H 8.165 8.165 7.678 0.487 RESID 152 (I): N 118.590 118.590 118.488 0.102 RESID 152 (I): HA 4.382 4.382 3.734 0.648 RESID 152 (I): C 181.439 181.439 179.279 2.160 RESID 152 (I): CA 64.560 64.560 64.870 -0.310 RESID 152 (I): CB 38.700 38.700 37.972 0.728 RESID 152 (I): H 8.331 8.331 8.098 0.233 RESID 153 (S): N 120.250 120.250 116.086 4.164 RESID 153 (S): HA 4.279 4.279 4.172 0.107 RESID 153 (S): C 176.745 176.745 176.369 0.376 RESID 153 (S): CA 62.040 62.040 60.934 1.106 RESID 153 (S): CB 62.930 62.930 63.223 -0.293 RESID 153 (S): H 8.756 8.756 8.149 0.607 RESID 154 (L): N 119.480 119.480 118.603 0.877 RESID 154 (L): HA 4.345 4.345 4.144 0.201 RESID 154 (L): C 177.351 177.351 177.346 0.005 RESID 154 (L): CA 55.455 55.455 55.601 -0.146 RESID 154 (L): CB 44.000 44.000 41.987 2.013 RESID 154 (L): H 8.129 8.129 7.921 0.208 RESID 155 (G): N 106.990 106.990 106.135 0.855 RESID 155 (G): C 174.867 174.867 175.154 -0.287 RESID 155 (G): CA 45.800 45.800 46.145 -0.345 RESID 155 (G): H 8.023 8.023 7.749 0.274 RESID 156 (L): N 116.510 116.510 117.753 -1.243 RESID 156 (L): HA 4.260 4.260 4.209 0.051 RESID 156 (L): C 175.387 175.387 176.075 -0.688 RESID 156 (L): CA 55.930 55.930 55.799 0.131 RESID 156 (L): CB 43.220 43.220 42.231 0.989 RESID 156 (L): H 8.101 8.101 7.451 0.650 RESID 157 (L): N 112.790 112.790 111.254 1.536 RESID 157 (L): HA 5.000 5.000 5.205 -0.205 RESID 157 (L): C 175.382 175.382 174.990 0.392 RESID 157 (L): CA 53.640 53.640 53.449 0.191 RESID 157 (L): CB 46.560 46.560 45.640 0.920 RESID 157 (L): H 7.194 7.194 7.305 -0.111 RESID 158 (K): N 121.010 121.010 119.841 1.169 RESID 158 (K): HA 4.795 4.795 4.778 0.017 RESID 158 (K): C 175.461 175.461 175.461 0.000 RESID 158 (K): CA 56.060 56.060 55.745 0.315 RESID 158 (K): CB 36.190 36.190 34.786 1.404 RESID 158 (K): H 9.056 9.056 8.690 0.366 RESID 159 (G): N 109.800 109.800 111.122 -1.322 RESID 159 (G): C 170.992 170.992 173.001 -2.009 RESID 159 (G): CA 46.140 46.140 45.024 1.116 RESID 159 (G): H 8.287 8.287 8.095 0.192 RESID 160 (S): N 112.940 112.940 114.771 -1.831 RESID 160 (S): HA 4.780 4.780 4.727 0.053 RESID 160 (S): C 172.525 172.525 173.308 -0.783 RESID 160 (S): CA 56.840 56.840 57.478 -0.638 RESID 160 (S): CB 65.660 65.660 66.005 -0.345 RESID 160 (S): H 8.847 8.847 8.817 0.030 RESID 161 (I): N 123.020 123.020 123.712 -0.692 RESID 161 (I): HA 4.406 4.406 4.316 0.090 RESID 161 (I): C 174.457 174.457 176.131 -1.674 RESID 161 (I): CA 61.419 61.419 60.924 0.495 RESID 161 (I): CB 40.228 40.228 38.769 1.459 RESID 161 (I): H 8.867 8.867 8.630 0.237 RESID 162 (D): N 128.130 128.130 127.918 0.212 RESID 162 (D): HA 4.916 4.916 4.852 0.064 RESID 162 (D): C 176.575 176.575 176.273 0.302 RESID 162 (D): CA 51.740 51.740 52.683 -0.943 RESID 162 (D): CB 41.140 41.140 41.248 -0.108 RESID 162 (D): H 8.955 8.955 8.629 0.326 RESID 163 (Q): N 123.480 123.480 124.041 -0.561 RESID 163 (Q): HA 3.853 3.853 4.167 -0.314 RESID 163 (Q): C 177.627 177.627 177.434 0.193 RESID 163 (Q): CA 59.210 59.210 58.818 0.392 RESID 163 (Q): CB 28.920 28.920 28.807 0.113 RESID 163 (Q): H 8.982 8.982 8.823 0.159 RESID 164 (V): N 119.220 119.220 118.903 0.317 RESID 164 (V): HA 3.683 3.683 3.735 -0.052 RESID 164 (V): C 177.519 177.519 177.632 -0.113 RESID 164 (V): CA 65.770 65.770 64.780 0.990 RESID 164 (V): CB 31.930 31.930 31.599 0.331 RESID 164 (V): H 7.974 7.974 7.883 0.091 RESID 165 (N): N 114.430 114.430 114.405 0.025 RESID 165 (N): HA 4.601 4.601 4.705 -0.104 RESID 165 (N): C 172.795 172.795 174.215 -1.420 RESID 165 (N): CA 52.900 52.900 53.327 -0.427 RESID 165 (N): CB 38.830 38.830 38.999 -0.169 RESID 165 (N): H 7.502 7.502 8.158 -0.656 RESID 166 (E): N 116.970 116.970 115.044 1.926 RESID 166 (E): HA 2.014 2.014 2.586 -0.572 RESID 166 (E): C 174.562 174.562 173.776 0.786 RESID 166 (E): CA 56.228 56.228 56.544 -0.316 RESID 166 (E): CB 26.816 26.816 26.846 -0.030 RESID 166 (E): H 7.268 7.268 7.314 -0.046 RESID 167 (L): N 117.360 117.360 115.569 1.791 RESID 167 (L): HA 4.998 4.998 5.156 -0.158 RESID 167 (L): C 175.659 175.659 175.512 0.147 RESID 167 (L): CA 53.670 53.670 53.013 0.657 RESID 167 (L): CB 47.310 47.310 46.364 0.946 RESID 167 (L): H 7.699 7.699 7.813 -0.114 RESID 168 (V): N 125.350 125.350 117.795 7.555 RESID 168 (V): HA 4.839 4.839 4.928 -0.089 RESID 168 (V): C 174.792 174.792 175.086 -0.294 RESID 168 (V): CA 61.130 61.130 60.736 0.394 RESID 168 (V): CB 34.349 34.349 35.853 -1.504 RESID 168 (V): H 9.445 9.445 9.021 0.424 RESID 169 (T): N 123.020 123.020 121.964 1.056 RESID 169 (T): HA 4.869 4.869 5.106 -0.237 RESID 169 (T): C 173.876 173.876 173.357 0.519 RESID 169 (T): CA 61.580 61.580 61.513 0.067 RESID 169 (T): CB 69.750 69.750 70.373 -0.623 RESID 169 (T): H 8.824 8.824 9.047 -0.223 RESID 170 (I): N 126.700 126.700 126.556 0.144 RESID 170 (I): HA 4.542 4.542 4.448 0.094 RESID 170 (I): C 175.672 175.672 175.459 0.213 RESID 170 (I): CA 60.330 60.330 60.306 0.025 RESID 170 (I): CB 39.610 39.610 40.133 -0.523 RESID 170 (I): H 8.911 8.911 8.597 0.314 RESID 171 (S): N 122.780 122.780 119.028 3.752 RESID 171 (S): HA 4.670 4.670 4.819 -0.149 RESID 171 (S): C 174.700 174.700 173.424 1.276 RESID 171 (S): CA 58.280 58.280 58.833 -0.553 RESID 171 (S): CB 64.560 64.560 66.073 -1.513 RESID 171 (S): H 9.242 9.242 9.194 0.048 RESID 172 (W): N 123.970 123.970 121.198 2.772 RESID 172 (W): HA 4.635 4.635 4.805 -0.170 RESID 172 (W): C 172.618 172.618 173.277 -0.659 RESID 172 (W): CA 58.910 58.910 58.041 0.869 RESID 172 (W): CB 31.650 31.650 32.366 -0.716 RESID 172 (W): H 7.929 7.929 7.601 0.328 RESID 173 (V): N 123.660 123.660 122.369 1.291 RESID 173 (V): HA 4.130 4.130 4.072 0.058 RESID 173 (V): C 170.746 170.746 173.620 -2.874 RESID 173 (V): CA 59.100 59.100 59.666 -0.567 RESID 173 (V): CB 35.220 35.220 34.721 0.499 RESID 173 (V): H 6.764 6.764 7.527 -0.763 RESID 174 (Q): N 126.430 126.430 123.463 2.967 RESID 174 (Q): HA 3.606 3.606 3.613 -0.007 RESID 174 (Q): C 172.955 172.955 175.131 -2.176 RESID 174 (Q): CA 54.050 54.050 55.376 -1.326 RESID 174 (Q): CB 29.760 29.760 28.533 1.227 RESID 174 (Q): H 7.071 7.071 7.838 -0.767 RESID 175 (P): HA 3.861 3.861 4.206 -0.345 RESID 175 (P): C 175.955 175.955 176.945 -0.990 RESID 175 (P): CA 62.750 62.750 63.724 -0.974 RESID 175 (P): CB 32.400 32.400 31.377 1.023 N HA C CA CB H RESID 4 (D): ----- ----- -0.448 2.568 -1.748 ----- RESID 5 (F): 1.602 -0.125 0.614 -0.533 -0.172 -1.259 RESID 6 (N): -2.953 -0.182 -0.619 -0.252 0.881 -1.139 RESID 7 (S): -4.544 0.125 1.142 -0.116 -0.334 0.156 RESID 8 (F): -0.647 -0.089 0.784 0.621 -0.096 -0.277 RESID 9 (Y): 1.061 0.053 -0.444 0.012 -0.032 -0.873 RESID 10 (Y): -3.528 0.248 2.641 0.994 -0.833 -0.517 RESID 11 (T): -0.961 0.238 ----- -0.330 0.816 0.272 RESID 12 (S): 2.650 -0.725 -0.315 0.963 -0.130 0.216 RESID 13 (L): 0.379 -0.126 2.311 1.072 -0.322 0.223 RESID 14 (L): -0.202 0.428 1.604 0.345 -0.167 -0.630 RESID 15 (Y): 3.202 0.126 -0.472 -0.077 -0.196 -0.164 RESID 16 (L): -0.352 0.093 0.119 -0.031 0.354 0.594 RESID 17 (S): -0.234 0.259 -0.653 0.247 0.069 -0.069 RESID 18 (T): -0.528 0.207 0.336 -1.804 0.780 -0.313 RESID 19 (L): 2.215 -0.488 1.608 2.596 -3.010 -0.381 RESID 20 (E): 4.017 0.254 0.181 -0.565 -0.047 0.031 RESID 21 (P): ----- 0.143 -0.179 0.387 -0.018 ----- RESID 22 (S): -5.279 0.007 1.024 0.938 1.285 -0.065 RESID 23 (T): 3.032 0.071 -1.095 1.187 -0.385 0.307 RESID 24 (S): 1.484 0.206 -0.658 -1.361 0.499 -0.028 RESID 25 (I): 1.168 0.393 0.606 -0.174 0.726 0.290 RESID 26 (T): 2.449 -0.147 0.080 1.237 1.125 0.500 RESID 27 (L): 1.295 0.125 0.399 0.252 -0.506 0.358 RESID 28 (A): -1.506 0.243 -1.465 0.337 0.034 0.231 RESID 29 (E): -0.001 0.008 0.644 0.044 0.460 -0.366 RESID 30 (R): 0.922 -0.056 -1.303 0.729 0.902 0.033 RESID 31 (Q): -1.385 -0.110 -0.693 -0.470 0.009 0.346 RESID 32 (Q): -0.993 -0.168 -1.056 -0.184 -0.142 -0.173 RESID 33 (L): -1.588 0.300 0.551 0.594 0.416 -0.691 RESID 34 (A): -1.072 -0.194 0.998 0.270 0.847 -0.333 RESID 35 (Y): 1.330 0.101 -0.665 0.476 0.933 0.145 RESID 36 (D): 1.278 0.263 1.978 0.559 -0.364 0.732 RESID 37 (L): 2.664 0.179 -0.340 0.098 0.722 0.644 RESID 38 (S): 2.495 -0.237 -2.167 -2.679 0.779 -0.052 RESID 39 (I): -1.070 -0.063 -1.446 -1.390 -1.393 -0.005 RESID 40 (S): 0.539 0.468 -0.785 0.657 -0.069 -0.380 RESID 41 (A): -0.085 -0.318 -1.157 0.072 0.474 0.451 RESID 42 (L): -2.931 -0.569 2.537 1.089 -0.217 -0.261 RESID 43 (L): 3.800 -0.047 1.619 2.501 0.877 0.502 RESID 44 (G): -0.187 ----- 2.491 2.423 ----- 0.725 RESID 45 (D): 5.765 -0.387 0.332 -0.631 -1.720 -0.050 RESID 46 (K): 2.199 0.415 0.551 -0.253 0.102 0.646 RESID 47 (I): 0.412 -0.039 -1.812 -0.145 -1.272 -0.732 RESID 48 (Y): -4.823 -0.015 -1.874 -1.131 -1.022 -0.081 RESID 49 (N): -4.563 0.420 -0.791 1.629 3.136 -1.280 RESID 50 (F): 2.310 0.673 -1.444 -2.060 0.337 0.572 RESID 51 (G): 1.562 ----- 0.010 0.927 ----- 0.348 RESID 52 (E): -2.302 -0.089 -0.998 0.310 -0.053 -0.054 RESID 53 (L): -3.405 0.075 -0.409 -0.258 0.817 0.152 RESID 54 (L): 0.238 -0.159 1.349 1.242 0.162 0.184 RESID 55 (H): 1.611 -0.065 -0.957 0.039 -1.538 -0.071 RESID 56 (H): 2.915 -0.129 1.935 2.194 0.483 0.115 RESID 57 (P): ----- 0.260 1.389 0.099 0.835 ----- RESID 58 (I): 5.889 0.608 1.037 -1.266 0.739 4.319 RESID 59 (M): 3.979 0.227 0.562 -2.582 -0.975 -0.008 RESID 60 (E): -1.131 0.080 0.180 -0.654 1.145 -0.081 RESID 61 (T): -2.795 -0.013 0.168 0.264 0.125 0.038 RESID 62 (I): -0.931 0.020 0.005 0.245 -0.253 -0.406 RESID 63 (V): 3.256 0.792 -0.610 -0.313 -0.211 -0.456 RESID 64 (N): 1.517 0.092 0.172 0.256 -0.892 0.293 RESID 65 (D): 1.605 0.111 1.061 -0.127 -0.355 -0.094 RESID 66 (S): ----- 0.186 0.828 0.355 -0.329 -1.649 RESID 67 (N): 0.373 0.267 0.545 -0.044 -0.179 0.710 RESID 68 (Y): 1.882 0.213 0.272 1.581 2.097 0.816 RESID 69 (D): -0.183 0.012 0.710 0.622 -0.561 0.135 RESID 70 (W): -1.760 -0.324 -1.567 -1.753 -0.620 0.131 RESID 71 (L): 2.552 -0.460 0.059 0.577 0.888 -0.038 RESID 72 (F): -2.230 -0.194 1.467 1.202 0.015 -1.607 RESID 73 (Q): 0.156 0.447 1.115 0.557 -0.525 -0.015 RESID 74 (L): -0.671 -0.095 -0.388 0.942 0.398 0.184 RESID 75 (L): -1.215 -0.035 0.936 0.087 1.239 -0.222 RESID 76 (N): -0.040 0.070 -0.574 0.749 0.977 0.177 RESID 77 (A): -0.262 0.086 0.079 0.518 -1.125 0.003 RESID 78 (L): -0.471 -0.537 -1.508 1.428 0.203 0.322 RESID 79 (T): -1.242 -0.246 0.293 0.965 -0.122 -0.604 RESID 80 (V): -2.510 0.247 -0.088 -1.263 -0.107 -0.041 RESID 81 (G): 2.821 ----- 0.658 1.917 ----- -0.215 RESID 82 (D): -2.092 0.261 -0.557 0.153 -1.929 0.374 RESID 83 (F): -0.790 -0.455 0.562 1.655 0.474 -0.215 RESID 84 (D): -0.702 -0.064 0.296 -0.064 -0.507 0.049 RESID 85 (K): 2.338 -0.049 -0.577 -0.476 0.127 -0.631 RESID 86 (F): -2.864 -0.319 -1.055 0.878 1.140 -0.205 RESID 87 (D): -1.787 0.292 0.266 0.084 1.188 -0.271 RESID 88 (S): -2.686 -0.114 0.948 -0.318 -0.121 -0.415 RESID 89 (L): -0.093 -0.047 2.016 0.102 1.292 0.761 RESID 90 (I): -1.050 0.050 -1.497 -1.703 -0.417 -0.084 RESID 91 (K): 0.255 -0.063 0.875 0.377 0.424 -0.669 RESID 92 (V): -2.276 -0.123 0.168 -0.304 0.072 -0.319 RESID 93 (Q): -2.260 -0.003 -0.203 -0.376 0.307 -0.524 RESID 94 (I): -2.080 -0.161 -2.470 1.591 0.248 0.866 RESID 95 (S): -4.842 0.026 -1.014 -1.129 0.156 -0.959 RESID 96 (K): 0.496 0.122 -0.099 -0.375 0.844 -0.618 RESID 97 (I): -0.164 0.019 -0.441 -0.610 -2.903 0.275 RESID 98 (P): ----- 0.002 0.621 0.497 0.150 ----- RESID 99 (I): -3.454 0.381 -0.636 -0.898 0.127 0.708 RESID 100 (L): -0.652 0.130 -0.061 -0.263 0.771 -0.211 RESID 101 (A): 2.397 -0.166 1.325 0.903 -0.899 -0.128 RESID 102 (Q): -1.973 0.006 -1.195 -0.795 -0.588 0.515 RESID 103 (H): 0.640 0.176 0.090 1.195 2.035 -0.419 RESID 104 (E): 1.488 -0.243 -0.015 1.075 -0.005 -0.328 RESID 105 (S): -1.567 -0.065 0.618 0.975 -0.648 0.385 RESID 106 (F): -0.637 0.058 0.401 0.144 -0.242 0.621 RESID 107 (L): 0.578 -0.141 -1.292 -0.373 0.756 -0.404 RESID 108 (R): -1.019 0.059 -0.036 -0.263 -0.692 -0.279 RESID 109 (Q): -0.601 0.118 ----- -0.090 1.039 -0.341 RESID 110 (K): 0.686 -0.063 -0.363 2.780 -1.904 0.142 RESID 111 (I): -3.715 0.146 0.775 0.213 -0.656 -0.190 RESID 112 (C): 5.442 -0.006 -0.593 1.673 -0.152 0.288 RESID 113 (L): -0.850 0.145 -0.362 0.015 0.871 -0.117 RESID 114 (M): 0.379 -0.087 0.096 0.644 0.588 0.576 RESID 115 (T): -1.625 0.127 0.938 -0.802 0.261 -0.374 RESID 116 (L): 1.896 -0.165 -1.005 0.908 0.485 0.460 RESID 117 (I): -5.236 0.214 -0.413 -1.204 -1.058 -0.143 RESID 118 (E): 1.542 -0.075 -1.180 0.640 0.387 -0.440 RESID 119 (T): -2.741 -0.126 -1.577 0.852 0.702 -0.316 RESID 120 (V): -3.082 -0.114 0.534 -0.242 0.612 -0.363 RESID 121 (F): -3.140 -0.000 0.866 0.232 0.988 0.045 RESID 122 (V): 2.254 0.310 1.249 0.453 0.313 0.301 RESID 123 (K): -1.381 0.054 0.441 1.070 -0.042 0.118 RESID 124 (N): 0.114 -0.057 -0.327 0.067 -0.354 -0.143 RESID 125 (I): -1.151 0.021 0.502 -0.095 1.613 -0.111 RESID 126 (R): 0.336 0.127 0.138 -0.264 -0.865 0.103 RESID 127 (M): 0.235 0.166 0.177 0.727 -0.240 -0.239 RESID 128 (L): 1.038 -0.147 -0.185 0.867 -1.066 -0.007 RESID 129 (S): 4.974 0.283 0.253 -0.011 0.576 1.261 RESID 130 (F): -1.907 0.301 1.229 -1.156 -1.363 -0.636 RESID 131 (E): 0.914 0.185 -0.057 -0.319 0.079 0.343 RESID 132 (D): 1.197 -0.058 1.553 0.375 -0.174 0.551 RESID 133 (I): 0.998 -0.129 0.752 0.590 -0.256 -0.089 RESID 134 (S): 3.170 -0.137 0.772 -0.405 0.362 0.384 RESID 135 (K): -2.117 -0.096 0.286 0.304 -0.011 0.322 RESID 136 (A): -0.439 -0.258 1.656 0.988 -0.235 -0.358 RESID 137 (T): -6.135 -0.075 -1.469 0.484 -0.219 0.383 RESID 138 (H): -2.611 -0.237 -0.888 -0.466 -1.638 -0.797 RESID 139 (L): -0.860 0.168 -1.612 -0.412 2.740 0.015 RESID 140 (P): ----- -0.211 -0.165 -0.199 -0.425 ----- RESID 141 (K): 2.736 -0.110 0.562 0.741 -0.283 0.163 RESID 142 (D): -0.512 -0.083 0.021 -0.145 -1.141 0.321 RESID 143 (N): 0.659 0.205 -0.354 0.068 0.863 0.251 RESID 144 (V): -1.953 -0.316 0.559 1.533 -0.051 -0.525 RESID 145 (E): 3.751 -0.426 -0.469 1.662 0.881 0.729 RESID 146 (H): -2.215 -0.153 0.211 0.317 0.604 0.331 RESID 147 (L): 0.204 -0.172 -0.208 0.360 0.207 -0.258 RESID 148 (V): 1.673 -0.465 -0.377 1.374 0.338 0.773 RESID 149 (M): -2.391 0.136 1.404 -0.907 -0.409 -0.002 RESID 150 (R): 2.685 0.130 -0.395 -1.084 -0.992 0.055 RESID 151 (A): -0.487 -0.133 0.089 0.633 -0.410 0.487 RESID 152 (I): 0.102 0.648 2.160 -0.310 0.728 0.233 RESID 153 (S): 4.164 0.107 0.376 1.106 -0.293 0.607 RESID 154 (L): 0.877 0.201 0.005 -0.146 2.013 0.208 RESID 155 (G): 0.855 ----- -0.287 -0.345 ----- 0.274 RESID 156 (L): -1.243 0.051 -0.688 0.131 0.989 0.650 RESID 157 (L): 1.536 -0.205 0.392 0.191 0.920 -0.111 RESID 158 (K): 1.169 0.017 0.000 0.315 1.404 0.366 RESID 159 (G): -1.322 ----- -2.009 1.116 ----- 0.192 RESID 160 (S): -1.831 0.053 -0.783 -0.638 -0.345 0.030 RESID 161 (I): -0.692 0.090 -1.674 0.495 1.459 0.237 RESID 162 (D): 0.212 0.064 0.302 -0.943 -0.108 0.326 RESID 163 (Q): -0.561 -0.314 0.193 0.392 0.113 0.159 RESID 164 (V): 0.317 -0.052 -0.113 0.990 0.331 0.091 RESID 165 (N): 0.025 -0.104 -1.420 -0.427 -0.169 -0.656 RESID 166 (E): 1.926 -0.572 0.786 -0.316 -0.030 -0.046 RESID 167 (L): 1.791 -0.158 0.147 0.657 0.946 -0.114 RESID 168 (V): 7.555 -0.089 -0.294 0.394 -1.504 0.424 RESID 169 (T): 1.056 -0.237 0.519 0.067 -0.623 -0.223 RESID 170 (I): 0.144 0.094 0.213 0.025 -0.523 0.314 RESID 171 (S): 3.752 -0.149 1.276 -0.553 -1.513 0.048 RESID 172 (W): 2.772 -0.170 -0.659 0.869 -0.716 0.328 RESID 173 (V): 1.291 0.058 -2.874 -0.567 0.499 -0.763 RESID 174 (Q): 2.967 -0.007 -2.176 -1.326 1.227 -0.767 RESID 175 (P): ----- -0.345 -0.990 -0.974 1.023 ----- DATA CS_STAT_INFO N RMS: 2.332 ppm Count: 165 Average Difference: -0.072 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 177 Average Difference: -0.009 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 170 Average Difference: -0.021 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 173 Average Difference: -0.193 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 168 Average Difference: -0.085 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 166 Average Difference: -0.017 +/- 0.578 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.058 0.082 RESID 2 (K): CA 56.090 56.090 56.716 -0.626 RESID 2 (K): CB 32.930 32.930 31.066 1.864 RESID 4 (D): C 176.140 176.140 175.805 0.335 RESID 4 (D): CA 55.530 55.530 53.080 2.450 RESID 4 (D): CB 41.980 41.980 41.699 0.281 RESID 5 (F): N 122.270 122.270 119.164 3.106 RESID 5 (F): HA 4.179 4.179 4.342 -0.163 RESID 5 (F): C 177.706 177.706 177.146 0.560 RESID 5 (F): CA 61.880 61.880 62.705 -0.825 RESID 5 (F): CB 38.900 38.900 39.178 -0.278 RESID 5 (F): H 7.853 7.853 8.876 -1.023 RESID 6 (N): N 114.920 114.920 117.883 -2.963 RESID 6 (N): HA 4.401 4.401 4.565 -0.164 RESID 6 (N): C 176.990 176.990 177.625 -0.635 RESID 6 (N): CA 56.470 56.470 56.559 -0.089 RESID 6 (N): CB 39.223 39.223 38.358 0.865 RESID 6 (N): H 8.051 8.051 8.838 -0.787 RESID 7 (S): N 112.970 112.970 117.575 -4.605 RESID 7 (S): HA 4.435 4.435 4.300 0.135 RESID 7 (S): C 177.780 177.780 176.486 1.294 RESID 7 (S): CA 61.440 61.440 62.756 -1.316 RESID 7 (S): CB 62.770 62.770 63.349 -0.579 RESID 7 (S): H 8.041 8.041 8.581 -0.540 RESID 8 (F): N 123.560 123.560 123.855 -0.295 RESID 8 (F): HA 4.067 4.067 4.189 -0.122 RESID 8 (F): C 177.959 177.959 177.139 0.820 RESID 8 (F): CA 62.110 62.110 61.106 1.004 RESID 8 (F): CB 38.966 38.966 39.042 -0.076 RESID 8 (F): H 8.364 8.364 8.717 -0.353 RESID 9 (Y): N 122.550 122.550 121.515 1.035 RESID 9 (Y): HA 4.000 4.000 3.908 0.092 RESID 9 (Y): C 176.360 176.360 176.741 -0.381 RESID 9 (Y): CA 62.010 62.010 62.103 -0.093 RESID 9 (Y): CB 38.200 38.200 38.111 0.089 RESID 9 (Y): H 8.230 8.230 9.019 -0.789 RESID 10 (Y): N 115.490 115.490 118.700 -3.210 RESID 10 (Y): HA 4.106 4.106 3.803 0.303 RESID 10 (Y): C 180.280 180.280 177.597 2.683 RESID 10 (Y): CA 62.520 62.520 61.539 0.980 RESID 10 (Y): CB 37.930 37.930 38.757 -0.827 RESID 10 (Y): H 7.958 7.958 8.267 -0.309 RESID 11 (T): N 115.140 115.140 116.858 -1.718 RESID 11 (T): HA 3.934 3.934 3.654 0.280 RESID 11 (T): CA 66.560 66.560 67.034 -0.474 RESID 11 (T): CB 68.750 68.750 68.436 0.313 RESID 11 (T): H 8.806 8.806 8.520 0.286 RESID 12 (S): N 120.384 120.384 117.502 2.882 RESID 12 (S): HA 3.346 3.346 3.974 -0.628 RESID 12 (S): C 175.891 175.891 175.902 -0.011 RESID 12 (S): CA 62.740 62.740 62.013 0.727 RESID 12 (S): CB 62.580 62.580 62.853 -0.273 RESID 12 (S): H 8.151 8.151 8.040 0.111 RESID 13 (L): N 121.640 121.640 120.856 0.784 RESID 13 (L): HA 3.801 3.801 4.061 -0.260 RESID 13 (L): C 180.374 180.374 177.990 2.384 RESID 13 (L): CA 58.350 58.350 57.247 1.103 RESID 13 (L): CB 41.410 41.410 41.637 -0.227 RESID 13 (L): H 7.893 7.893 7.713 0.180 RESID 14 (L): N 120.470 120.470 120.798 -0.328 RESID 14 (L): HA 4.161 4.161 3.753 0.408 RESID 14 (L): C 179.880 179.880 178.608 1.272 RESID 14 (L): CA 58.000 58.000 57.545 0.455 RESID 14 (L): CB 41.550 41.550 41.215 0.334 RESID 14 (L): H 7.528 7.528 8.089 -0.561 RESID 15 (Y): N 122.257 122.257 119.664 2.593 RESID 15 (Y): HA 4.265 4.265 4.194 0.071 RESID 15 (Y): C 177.033 177.033 177.158 -0.125 RESID 15 (Y): CA 60.730 60.730 60.288 0.442 RESID 15 (Y): CB 38.100 38.100 38.132 -0.032 RESID 15 (Y): H 8.135 8.135 8.133 0.002 RESID 16 (L): N 118.440 118.440 118.484 -0.044 RESID 16 (L): HA 3.805 3.805 3.788 0.017 RESID 16 (L): C 179.055 179.055 178.454 0.601 RESID 16 (L): CA 57.213 57.213 57.200 0.013 RESID 16 (L): CB 42.065 42.065 41.626 0.439 RESID 16 (L): H 8.452 8.452 7.735 0.717 RESID 17 (S): N 114.450 114.450 113.207 1.243 RESID 17 (S): HA 4.430 4.430 4.309 0.121 RESID 17 (S): C 175.197 175.197 175.334 -0.137 RESID 17 (S): CA 61.040 61.040 60.336 0.704 RESID 17 (S): CB 63.460 63.460 63.626 -0.166 RESID 17 (S): H 7.848 7.848 8.096 -0.248 RESID 18 (T): N 110.850 110.850 112.368 -1.518 RESID 18 (T): HA 4.452 4.452 4.365 0.087 RESID 18 (T): C 174.439 174.439 174.798 -0.359 RESID 18 (T): CA 61.421 61.421 61.134 0.287 RESID 18 (T): CB 69.940 69.940 70.145 -0.205 RESID 18 (T): H 7.505 7.505 7.290 0.215 RESID 19 (L): N 123.180 123.180 122.604 0.576 RESID 19 (L): HA 4.160 4.160 3.801 0.359 RESID 19 (L): C 176.926 176.926 175.730 1.196 RESID 19 (L): CA 55.290 55.290 55.927 -0.637 RESID 19 (L): CB 42.448 42.448 42.510 -0.061 RESID 19 (L): H 7.095 7.095 7.433 -0.338 RESID 20 (E): N 125.330 125.330 124.342 0.988 RESID 20 (E): HA 4.608 4.608 4.705 -0.097 RESID 20 (E): C 175.915 175.915 174.983 0.932 RESID 20 (E): CA 54.773 54.773 53.190 1.583 RESID 20 (E): CB 29.590 29.590 31.389 -1.799 RESID 20 (E): H 8.535 8.535 8.288 0.247 RESID 21 (P): HA 4.333 4.333 4.600 -0.267 RESID 21 (P): C 177.196 177.196 176.602 0.594 RESID 21 (P): CA 64.780 64.780 64.450 0.330 RESID 21 (P): CB 31.850 31.850 31.975 -0.125 RESID 22 (S): N 111.220 111.220 113.392 -2.172 RESID 22 (S): HA 4.398 4.398 4.309 0.089 RESID 22 (S): C 175.056 175.056 174.985 0.071 RESID 22 (S): CA 58.530 58.530 59.607 -1.077 RESID 22 (S): CB 63.500 63.500 63.348 0.152 RESID 22 (S): H 7.967 7.967 8.395 -0.428 RESID 23 (T): N 117.440 117.440 116.146 1.294 RESID 23 (T): HA 4.279 4.279 4.673 -0.394 RESID 23 (T): C 174.573 174.573 172.853 1.720 RESID 23 (T): CA 62.920 62.920 61.649 1.271 RESID 23 (T): CB 69.260 69.260 71.477 -2.217 RESID 23 (T): H 7.936 7.936 7.795 0.141 RESID 24 (S): N 119.820 119.820 116.291 3.529 RESID 24 (S): HA 4.485 4.485 5.002 -0.517 RESID 24 (S): C 174.082 174.082 173.318 0.764 RESID 24 (S): CA 58.600 58.600 57.559 1.041 RESID 24 (S): CB 63.430 63.430 65.600 -2.170 RESID 24 (S): H 8.438 8.438 8.211 0.227 RESID 25 (I): N 123.140 123.140 120.637 2.503 RESID 25 (I): HA 4.479 4.479 4.721 -0.242 RESID 25 (I): C 176.472 176.472 174.535 1.937 RESID 25 (I): CA 61.010 61.010 60.286 0.724 RESID 25 (I): CB 39.460 39.460 41.823 -2.363 RESID 25 (I): H 7.870 7.870 8.538 -0.668 RESID 26 (T): N 118.120 118.120 112.765 5.355 RESID 26 (T): HA 4.394 4.394 4.558 -0.164 RESID 26 (T): C 175.540 175.540 174.408 1.132 RESID 26 (T): CA 61.890 61.890 59.984 1.906 RESID 26 (T): CB 71.320 71.320 71.979 -0.659 RESID 26 (T): H 8.649 8.649 8.154 0.495 RESID 27 (L): N 123.130 123.130 121.689 1.441 RESID 27 (L): HA 4.089 4.089 4.109 -0.020 RESID 27 (L): C 178.653 178.653 178.234 0.419 RESID 27 (L): CA 58.760 58.760 57.598 1.162 RESID 27 (L): CB 41.180 41.180 41.517 -0.337 RESID 27 (L): H 8.766 8.766 8.686 0.080 RESID 28 (A): N 119.510 119.510 121.153 -1.643 RESID 28 (A): HA 4.263 4.263 4.108 0.155 RESID 28 (A): C 178.218 178.218 179.965 -1.747 RESID 28 (A): CA 55.320 55.320 54.871 0.449 RESID 28 (A): CB 18.120 18.120 18.182 -0.062 RESID 28 (A): H 8.546 8.546 8.306 0.240 RESID 29 (E): N 118.210 118.210 118.285 -0.075 RESID 29 (E): HA 4.081 4.081 4.087 -0.006 RESID 29 (E): C 179.929 179.929 179.443 0.486 RESID 29 (E): CA 59.300 59.300 59.302 -0.002 RESID 29 (E): CB 30.076 30.076 29.470 0.606 RESID 29 (E): H 7.719 7.719 8.078 -0.359 RESID 30 (R): N 121.350 121.350 120.392 0.958 RESID 30 (R): HA 3.959 3.959 4.023 -0.064 RESID 30 (R): C 177.538 177.538 178.904 -1.366 RESID 30 (R): CA 60.645 60.645 59.788 0.856 RESID 30 (R): CB 31.000 31.000 30.167 0.833 RESID 30 (R): H 8.410 8.410 8.479 -0.069 RESID 31 (Q): N 117.670 117.670 119.301 -1.631 RESID 31 (Q): HA 3.952 3.952 4.032 -0.080 RESID 31 (Q): C 178.220 178.220 178.949 -0.729 RESID 31 (Q): CA 58.955 58.955 59.287 -0.332 RESID 31 (Q): CB 28.630 28.630 28.689 -0.059 RESID 31 (Q): H 8.742 8.742 8.564 0.178 RESID 32 (Q): N 117.910 117.910 118.523 -0.613 RESID 32 (Q): HA 3.987 3.987 4.191 -0.204 RESID 32 (Q): C 177.712 177.712 178.817 -1.105 RESID 32 (Q): CA 58.330 58.330 58.380 -0.050 RESID 32 (Q): CB 28.320 28.320 28.507 -0.187 RESID 32 (Q): H 7.732 7.732 8.013 -0.281 RESID 33 (L): N 119.680 119.680 121.664 -1.984 RESID 33 (L): HA 4.404 4.404 4.076 0.328 RESID 33 (L): C 178.876 178.876 178.265 0.611 RESID 33 (L): CA 58.050 58.050 57.723 0.327 RESID 33 (L): CB 41.800 41.800 41.360 0.440 RESID 33 (L): H 7.846 7.846 8.529 -0.683 RESID 34 (A): N 121.660 121.660 122.019 -0.359 RESID 34 (A): HA 3.741 3.741 3.977 -0.236 RESID 34 (A): C 180.025 180.025 179.295 0.730 RESID 34 (A): CA 55.670 55.670 55.171 0.499 RESID 34 (A): CB 18.940 18.940 17.837 1.103 RESID 34 (A): H 8.308 8.308 8.559 -0.251 RESID 35 (Y): N 120.860 120.860 119.745 1.115 RESID 35 (Y): HA 3.758 3.758 3.742 0.016 RESID 35 (Y): C 176.384 176.384 177.357 -0.973 RESID 35 (Y): CA 62.020 62.020 61.993 0.027 RESID 35 (Y): CB 38.460 38.460 37.953 0.507 RESID 35 (Y): H 8.457 8.457 8.459 -0.002 RESID 36 (D): N 120.570 120.570 119.682 0.888 RESID 36 (D): HA 4.235 4.235 4.183 0.052 RESID 36 (D): C 180.544 180.544 178.641 1.903 RESID 36 (D): CA 57.940 57.940 57.538 0.402 RESID 36 (D): CB 40.470 40.470 40.865 -0.395 RESID 36 (D): H 9.072 9.072 8.390 0.682 RESID 37 (L): N 123.000 123.000 120.428 2.572 RESID 37 (L): HA 4.146 4.146 4.016 0.130 RESID 37 (L): C 178.743 178.743 179.063 -0.320 RESID 37 (L): CA 58.614 58.614 58.633 -0.019 RESID 37 (L): CB 42.810 42.810 41.943 0.867 RESID 37 (L): H 9.068 9.068 8.566 0.502 RESID 38 (S): N 116.650 116.650 115.666 0.984 RESID 38 (S): HA 3.680 3.680 4.093 -0.413 RESID 38 (S): C 174.113 174.113 176.691 -2.578 RESID 38 (S): CA 59.430 59.430 62.259 -2.829 RESID 38 (S): CB 63.559 63.559 62.784 0.775 RESID 38 (S): H 7.824 7.824 8.157 -0.333 RESID 39 (I): N 121.198 121.198 121.824 -0.626 RESID 39 (I): HA 3.405 3.405 3.594 -0.189 RESID 39 (I): C 176.113 176.113 177.741 -1.628 RESID 39 (I): CA 62.360 62.360 63.102 -0.743 RESID 39 (I): CB 35.348 35.348 36.520 -1.173 RESID 39 (I): H 8.313 8.313 8.270 0.043 RESID 40 (S): N 115.537 115.537 116.360 -0.823 RESID 40 (S): HA 4.534 4.534 4.233 0.301 RESID 40 (S): C 174.881 174.881 176.648 -1.767 RESID 40 (S): CA 62.520 62.520 62.328 0.192 RESID 40 (S): CB 62.670 62.670 62.924 -0.254 RESID 40 (S): H 7.961 7.961 8.493 -0.532 RESID 41 (A): N 123.360 123.360 124.711 -1.351 RESID 41 (A): HA 3.592 3.592 3.623 -0.032 RESID 41 (A): C 178.822 178.822 178.525 0.297 RESID 41 (A): CA 54.122 54.122 54.491 -0.369 RESID 41 (A): CB 18.390 18.390 18.292 0.098 RESID 41 (A): H 7.878 7.878 7.932 -0.054 RESID 42 (L): N 115.790 115.790 118.315 -2.525 RESID 42 (L): HA 3.576 3.576 4.026 -0.450 RESID 42 (L): C 179.683 179.683 178.495 1.188 RESID 42 (L): CA 58.731 58.731 57.283 1.448 RESID 42 (L): CB 42.210 42.210 42.211 -0.000 RESID 42 (L): H 7.737 7.737 7.661 0.076 RESID 43 (L): N 113.670 113.670 115.641 -1.971 RESID 43 (L): HA 4.007 4.007 3.942 0.065 RESID 43 (L): C 177.279 177.279 177.614 -0.335 RESID 43 (L): CA 54.930 54.930 54.610 0.320 RESID 43 (L): CB 40.820 40.820 41.659 -0.839 RESID 43 (L): H 7.798 7.798 7.768 0.030 RESID 44 (G): N 108.270 108.270 108.230 0.040 RESID 44 (G): C 177.020 177.020 174.004 3.016 RESID 44 (G): CA 46.890 46.890 45.006 1.884 RESID 44 (G): H 7.984 7.984 8.097 -0.113 RESID 45 (D): N 128.400 128.400 124.857 3.543 RESID 45 (D): HA 4.559 4.559 4.364 0.195 RESID 45 (D): C 177.183 177.183 177.797 -0.614 RESID 45 (D): CA 55.450 55.450 57.826 -2.376 RESID 45 (D): CB 39.790 39.790 41.541 -1.751 RESID 45 (D): H 9.073 9.073 8.154 0.919 RESID 46 (K): N 117.230 117.230 120.275 -3.045 RESID 46 (K): HA 4.945 4.945 4.170 0.775 RESID 46 (K): C 176.544 176.544 177.391 -0.847 RESID 46 (K): CA 55.610 55.610 57.985 -2.375 RESID 46 (K): CB 33.960 33.960 32.285 1.675 RESID 46 (K): H 8.987 8.987 8.298 0.689 RESID 47 (I): N 121.540 121.540 122.062 -0.522 RESID 47 (I): HA 4.097 4.097 3.977 0.120 RESID 47 (I): C 174.082 174.082 175.874 -1.792 RESID 47 (I): CA 61.080 61.080 61.904 -0.824 RESID 47 (I): CB 37.008 37.008 36.492 0.515 RESID 47 (I): H 6.840 6.840 8.223 -1.383 RESID 48 (Y): N 123.820 123.820 128.143 -4.323 RESID 48 (Y): HA 4.309 4.309 4.368 -0.059 RESID 48 (Y): C 173.249 173.249 173.935 -0.686 RESID 48 (Y): CA 57.350 57.350 58.722 -1.372 RESID 48 (Y): CB 39.230 39.230 39.399 -0.169 RESID 48 (Y): H 8.511 8.511 7.918 0.593 RESID 49 (N): N 116.100 116.100 114.927 1.173 RESID 49 (N): HA 4.451 4.451 4.443 0.008 RESID 49 (N): C 175.429 175.429 175.388 0.041 RESID 49 (N): CA 53.077 53.077 51.137 1.940 RESID 49 (N): CB 39.916 39.916 40.522 -0.606 RESID 49 (N): H 6.906 6.906 7.227 -0.321 RESID 50 (F): N 124.360 124.360 121.675 2.685 RESID 50 (F): HA 5.011 5.011 4.259 0.752 RESID 50 (F): C 176.190 176.190 177.040 -0.850 RESID 50 (F): CA 55.863 55.863 58.252 -2.389 RESID 50 (F): CB 38.482 38.482 38.731 -0.249 RESID 50 (F): H 8.980 8.980 8.991 -0.011 RESID 51 (G): N 109.740 109.740 107.941 1.799 RESID 51 (G): C 175.758 175.758 173.993 1.765 RESID 51 (G): CA 48.300 48.300 45.127 3.173 RESID 51 (G): H 8.658 8.658 7.919 0.739 RESID 52 (E): N 120.700 120.700 115.046 5.654 RESID 52 (E): HA 4.082 4.082 3.506 0.576 RESID 52 (E): C 178.240 178.240 176.812 1.428 RESID 52 (E): CA 59.210 59.210 57.578 1.632 RESID 52 (E): CB 29.739 29.739 29.346 0.393 RESID 52 (E): H 8.321 8.321 6.783 1.538 RESID 53 (L): N 119.400 119.400 121.639 -2.239 RESID 53 (L): HA 4.158 4.158 4.140 0.018 RESID 53 (L): C 178.344 178.344 178.102 0.242 RESID 53 (L): CA 57.790 57.790 58.707 -0.917 RESID 53 (L): CB 42.840 42.840 41.994 0.846 RESID 53 (L): H 7.694 7.694 7.766 -0.072 RESID 54 (L): N 114.230 114.230 113.591 0.639 RESID 54 (L): HA 3.923 3.923 4.247 -0.324 RESID 54 (L): C 178.643 178.643 177.151 1.492 RESID 54 (L): CA 57.730 57.730 56.483 1.247 RESID 54 (L): CB 41.850 41.850 41.059 0.791 RESID 54 (L): H 8.369 8.369 8.337 0.032 RESID 55 (H): N 113.420 113.420 112.164 1.256 RESID 55 (H): HA 4.707 4.707 4.864 -0.157 RESID 55 (H): C 173.981 173.981 174.992 -1.011 RESID 55 (H): CA 55.520 55.520 54.894 0.626 RESID 55 (H): CB 29.280 29.280 31.070 -1.790 RESID 55 (H): H 7.569 7.569 7.879 -0.310 RESID 56 (H): N 126.050 126.050 123.210 2.840 RESID 56 (H): HA 4.481 4.481 4.746 -0.265 RESID 56 (H): C 176.705 176.705 174.316 2.389 RESID 56 (H): CA 57.350 57.350 55.593 1.757 RESID 56 (H): CB 31.720 31.720 31.450 0.270 RESID 56 (H): H 8.068 8.068 8.221 -0.153 RESID 57 (P): HA 4.377 4.377 4.457 -0.080 RESID 57 (P): C 179.790 179.790 175.281 4.509 RESID 57 (P): CA 65.440 65.440 64.022 1.419 RESID 57 (P): CB 32.430 32.430 30.353 2.077 RESID 58 (I): N 124.900 124.900 120.766 4.134 RESID 58 (I): HA 4.270 4.270 4.361 -0.091 RESID 58 (I): C 177.782 177.782 175.406 2.376 RESID 58 (I): CA 62.530 62.530 61.751 0.779 RESID 58 (I): CB 38.270 38.270 40.675 -2.405 RESID 58 (I): H 11.871 11.871 8.738 3.133 RESID 59 (M): N 120.230 120.230 120.497 -0.267 RESID 59 (M): HA 4.431 4.431 4.228 0.203 RESID 59 (M): C 178.757 178.757 178.465 0.292 RESID 59 (M): CA 55.720 55.720 57.293 -1.573 RESID 59 (M): CB 30.980 30.980 31.127 -0.147 RESID 59 (M): H 8.152 8.152 7.839 0.313 RESID 60 (E): N 119.080 119.080 118.148 0.932 RESID 60 (E): HA 4.008 4.008 3.931 0.077 RESID 60 (E): C 178.242 178.242 177.768 0.474 RESID 60 (E): CA 58.520 58.520 59.091 -0.571 RESID 60 (E): CB 29.547 29.547 28.640 0.907 RESID 60 (E): H 7.889 7.889 8.650 -0.761 RESID 61 (T): N 106.740 106.740 110.452 -3.712 RESID 61 (T): HA 4.120 4.120 4.199 -0.079 RESID 61 (T): C 176.056 176.056 175.456 0.600 RESID 61 (T): CA 64.520 64.520 64.255 0.264 RESID 61 (T): CB 69.420 69.420 69.499 -0.079 RESID 61 (T): H 7.558 7.558 7.754 -0.196 RESID 62 (I): N 113.140 113.140 116.924 -3.784 RESID 62 (I): HA 4.587 4.587 4.572 0.015 RESID 62 (I): C 176.843 176.843 177.277 -0.434 RESID 62 (I): CA 61.790 61.790 62.263 -0.473 RESID 62 (I): CB 40.370 40.370 39.869 0.501 RESID 62 (I): H 7.235 7.235 7.684 -0.449 RESID 63 (V): N 122.110 122.110 119.848 2.262 RESID 63 (V): HA 3.346 3.346 3.327 0.019 RESID 63 (V): C 175.165 175.165 176.273 -1.108 RESID 63 (V): CA 64.440 64.440 64.821 -0.381 RESID 63 (V): CB 31.199 31.199 30.971 0.228 RESID 63 (V): H 7.436 7.436 7.944 -0.508 RESID 64 (N): N 116.810 116.810 113.137 3.673 RESID 64 (N): HA 4.781 4.781 4.655 0.126 RESID 64 (N): C 174.101 174.101 174.288 -0.187 RESID 64 (N): CA 52.900 52.900 52.580 0.320 RESID 64 (N): CB 38.779 38.779 39.298 -0.520 RESID 64 (N): H 8.352 8.352 8.034 0.318 RESID 65 (D): N 120.930 120.930 120.113 0.817 RESID 65 (D): HA 4.880 4.880 4.912 -0.032 RESID 65 (D): C 177.534 177.534 176.586 0.948 RESID 65 (D): CA 53.170 53.170 52.855 0.315 RESID 65 (D): CB 43.100 43.100 43.031 0.069 RESID 65 (D): H 7.453 7.453 7.790 -0.337 RESID 66 (S): HA 4.356 4.356 4.121 0.235 RESID 66 (S): C 176.310 176.310 175.717 0.593 RESID 66 (S): CA 61.350 61.350 61.053 0.297 RESID 66 (S): CB 63.120 63.120 63.274 -0.154 RESID 66 (S): H 7.010 7.010 9.064 -2.054 RESID 67 (N): N 120.050 120.050 118.426 1.624 RESID 67 (N): HA 4.605 4.605 4.546 0.059 RESID 67 (N): C 176.107 176.107 176.317 -0.210 RESID 67 (N): CA 55.570 55.570 55.303 0.267 RESID 67 (N): CB 38.600 38.600 38.653 -0.053 RESID 67 (N): H 9.014 9.014 8.601 0.413 RESID 68 (Y): N 114.840 114.840 116.081 -1.241 RESID 68 (Y): HA 4.519 4.519 4.299 0.220 RESID 68 (Y): C 175.709 175.709 176.030 -0.321 RESID 68 (Y): CA 57.610 57.610 56.983 0.626 RESID 68 (Y): CB 39.750 39.750 39.516 0.234 RESID 68 (Y): H 8.276 8.276 8.110 0.166 RESID 69 (D): N 122.810 122.810 123.089 -0.279 RESID 69 (D): HA 4.452 4.452 4.451 0.001 RESID 69 (D): C 178.371 178.371 177.719 0.652 RESID 69 (D): CA 58.630 58.630 58.321 0.309 RESID 69 (D): CB 40.630 40.630 41.085 -0.455 RESID 69 (D): H 7.806 7.806 8.344 -0.538 RESID 70 (W): N 117.270 117.270 118.295 -1.025 RESID 70 (W): HA 4.164 4.164 4.504 -0.340 RESID 70 (W): C 176.090 176.090 177.700 -1.610 RESID 70 (W): CA 58.530 58.530 59.416 -0.886 RESID 70 (W): CB 27.550 27.550 28.223 -0.673 RESID 70 (W): H 8.172 8.172 7.787 0.385 RESID 71 (L): N 125.263 125.263 122.364 2.899 RESID 71 (L): HA 3.240 3.240 3.826 -0.586 RESID 71 (L): C 178.306 178.306 178.276 0.030 RESID 71 (L): CA 57.610 57.610 57.100 0.510 RESID 71 (L): CB 41.190 41.190 40.513 0.677 RESID 71 (L): H 6.251 6.251 6.392 -0.141 RESID 72 (F): N 117.630 117.630 120.062 -2.432 RESID 72 (F): HA 3.813 3.813 3.950 -0.137 RESID 72 (F): C 178.797 178.797 177.149 1.648 RESID 72 (F): CA 62.571 62.571 61.456 1.115 RESID 72 (F): CB 38.810 38.810 38.736 0.074 RESID 72 (F): H 6.996 6.996 8.412 -1.416 RESID 73 (Q): N 117.950 117.950 117.877 0.073 RESID 73 (Q): HA 4.066 4.066 3.614 0.452 RESID 73 (Q): C 179.341 179.341 178.252 1.089 RESID 73 (Q): CA 59.090 59.090 58.988 0.102 RESID 73 (Q): CB 28.250 28.250 28.705 -0.455 RESID 73 (Q): H 8.415 8.415 8.305 0.110 RESID 74 (L): N 122.275 122.275 122.572 -0.297 RESID 74 (L): HA 4.070 4.070 4.016 0.054 RESID 74 (L): C 177.889 177.889 178.299 -0.410 RESID 74 (L): CA 58.570 58.570 57.686 0.884 RESID 74 (L): CB 42.180 42.180 41.726 0.454 RESID 74 (L): H 8.365 8.365 8.116 0.249 RESID 75 (L): N 118.123 118.123 119.416 -1.293 RESID 75 (L): HA 3.727 3.727 3.728 -0.001 RESID 75 (L): C 180.172 180.172 179.109 1.063 RESID 75 (L): CA 58.453 58.453 58.542 -0.089 RESID 75 (L): CB 42.340 42.340 41.080 1.260 RESID 75 (L): H 8.210 8.210 8.695 -0.485 RESID 76 (N): N 117.960 117.960 117.920 0.040 RESID 76 (N): HA 4.375 4.375 4.103 0.272 RESID 76 (N): C 176.582 176.582 177.196 -0.614 RESID 76 (N): CA 56.960 56.960 56.050 0.910 RESID 76 (N): CB 38.950 38.950 37.831 1.119 RESID 76 (N): H 8.363 8.363 8.228 0.135 RESID 77 (A): N 121.740 121.740 121.856 -0.116 RESID 77 (A): HA 4.167 4.167 3.963 0.204 RESID 77 (A): C 179.988 179.988 179.983 0.005 RESID 77 (A): CA 55.560 55.560 54.797 0.763 RESID 77 (A): CB 17.330 17.330 18.371 -1.041 RESID 77 (A): H 8.385 8.385 8.057 0.328 RESID 78 (L): N 116.550 116.550 117.830 -1.280 RESID 78 (L): HA 3.653 3.653 3.845 -0.192 RESID 78 (L): C 177.576 177.576 179.117 -1.541 RESID 78 (L): CA 58.984 58.984 57.811 1.173 RESID 78 (L): CB 42.010 42.010 41.621 0.389 RESID 78 (L): H 7.965 7.965 7.847 0.118 RESID 79 (T): N 113.220 113.220 114.023 -0.803 RESID 79 (T): HA 3.807 3.807 4.021 -0.214 RESID 79 (T): C 176.163 176.163 175.145 1.018 RESID 79 (T): CA 66.980 66.980 65.911 1.069 RESID 79 (T): CB 69.240 69.240 68.503 0.737 RESID 79 (T): H 7.565 7.565 8.029 -0.464 RESID 80 (V): N 110.800 110.800 111.946 -1.146 RESID 80 (V): HA 4.509 4.509 4.554 -0.045 RESID 80 (V): C 176.751 176.751 176.114 0.637 RESID 80 (V): CA 60.890 60.890 61.228 -0.339 RESID 80 (V): CB 32.005 32.005 33.871 -1.866 RESID 80 (V): H 7.792 7.792 7.109 0.683 RESID 81 (G): N 112.910 112.910 110.766 2.144 RESID 81 (G): C 173.874 173.874 174.009 -0.135 RESID 81 (G): CA 47.280 47.280 45.669 1.611 RESID 81 (G): H 7.506 7.506 7.855 -0.349 RESID 82 (D): N 119.112 119.112 120.729 -1.617 RESID 82 (D): HA 4.840 4.840 4.869 -0.029 RESID 82 (D): C 175.706 175.706 176.344 -0.638 RESID 82 (D): CA 51.920 51.920 51.626 0.294 RESID 82 (D): CB 39.950 39.950 40.159 -0.209 RESID 82 (D): H 8.254 8.254 7.888 0.366 RESID 83 (F): N 123.870 123.870 124.136 -0.266 RESID 83 (F): HA 3.828 3.828 4.222 -0.394 RESID 83 (F): C 177.950 177.950 177.474 0.476 RESID 83 (F): CA 62.570 62.570 62.134 0.436 RESID 83 (F): CB 39.120 39.120 39.172 -0.052 RESID 83 (F): H 8.025 8.025 8.150 -0.125 RESID 84 (D): N 119.583 119.583 119.580 0.003 RESID 84 (D): HA 4.522 4.522 4.409 0.113 RESID 84 (D): C 179.005 179.005 178.557 0.448 RESID 84 (D): CA 57.660 57.660 57.814 -0.154 RESID 84 (D): CB 40.560 40.560 40.816 -0.256 RESID 84 (D): H 8.464 8.464 8.251 0.213 RESID 85 (K): N 122.200 122.200 120.063 2.137 RESID 85 (K): HA 4.092 4.092 4.062 0.030 RESID 85 (K): C 178.580 178.580 178.947 -0.367 RESID 85 (K): CA 58.250 58.250 59.041 -0.791 RESID 85 (K): CB 32.310 32.310 32.319 -0.009 RESID 85 (K): H 8.009 8.009 8.418 -0.409 RESID 86 (F): N 118.590 118.590 120.816 -2.226 RESID 86 (F): HA 3.836 3.836 4.016 -0.180 RESID 86 (F): C 175.649 175.649 176.732 -1.083 RESID 86 (F): CA 62.410 62.410 61.613 0.797 RESID 86 (F): CB 40.080 40.080 38.576 1.504 RESID 86 (F): H 8.331 8.331 8.774 -0.443 RESID 87 (D): N 117.790 117.790 118.874 -1.084 RESID 87 (D): HA 4.198 4.198 3.774 0.424 RESID 87 (D): C 178.542 178.542 178.504 0.038 RESID 87 (D): CA 57.840 57.840 57.440 0.400 RESID 87 (D): CB 41.890 41.890 40.538 1.352 RESID 87 (D): H 8.560 8.560 8.544 0.016 RESID 88 (S): N 112.940 112.940 115.826 -2.886 RESID 88 (S): HA 4.153 4.153 4.181 -0.028 RESID 88 (S): C 176.823 176.823 176.199 0.624 RESID 88 (S): CA 61.590 61.590 61.887 -0.297 RESID 88 (S): CB 63.085 63.085 63.277 -0.192 RESID 88 (S): H 7.757 7.757 8.062 -0.305 RESID 89 (L): N 121.710 121.710 120.053 1.657 RESID 89 (L): HA 4.168 4.168 4.251 -0.083 RESID 89 (L): C 180.006 180.006 177.965 2.041 RESID 89 (L): CA 57.830 57.830 57.318 0.512 RESID 89 (L): CB 43.380 43.380 42.432 0.948 RESID 89 (L): H 8.173 8.173 7.810 0.363 RESID 90 (I): N 119.830 119.830 120.871 -1.041 RESID 90 (I): HA 3.545 3.545 3.485 0.060 RESID 90 (I): C 177.083 177.083 178.577 -1.494 RESID 90 (I): CA 62.910 62.910 64.563 -1.653 RESID 90 (I): CB 36.080 36.080 36.528 -0.448 RESID 90 (I): H 8.424 8.424 8.528 -0.104 RESID 91 (K): N 117.980 117.980 117.322 0.658 RESID 91 (K): HA 3.901 3.901 3.951 -0.050 RESID 91 (K): C 178.803 178.803 177.774 1.029 RESID 91 (K): CA 59.510 59.510 58.993 0.517 RESID 91 (K): CB 32.760 32.760 32.365 0.395 RESID 91 (K): H 7.569 7.569 8.096 -0.527 RESID 92 (V): N 115.450 115.450 118.101 -2.651 RESID 92 (V): HA 3.928 3.928 3.966 -0.038 RESID 92 (V): C 177.767 177.767 177.351 0.416 RESID 92 (V): CA 64.550 64.550 65.052 -0.502 RESID 92 (V): CB 32.790 32.790 33.097 -0.307 RESID 92 (V): H 7.432 7.432 7.543 -0.111 RESID 93 (Q): N 117.250 117.250 119.384 -2.134 RESID 93 (Q): HA 3.997 3.997 4.008 -0.011 RESID 93 (Q): C 178.756 178.756 178.790 -0.034 RESID 93 (Q): CA 57.560 57.560 57.995 -0.435 RESID 93 (Q): CB 28.670 28.670 28.404 0.266 RESID 93 (Q): H 8.127 8.127 8.586 -0.459 RESID 94 (I): N 118.013 118.013 119.523 -1.510 RESID 94 (I): HA 3.640 3.640 3.740 -0.100 RESID 94 (I): C 176.252 176.252 178.747 -2.495 RESID 94 (I): CA 64.980 64.980 63.812 1.168 RESID 94 (I): CB 37.130 37.130 36.839 0.291 RESID 94 (I): H 8.390 8.390 7.321 1.069 RESID 95 (S): N 112.220 112.220 116.100 -3.880 RESID 95 (S): HA 4.158 4.158 4.164 -0.006 RESID 95 (S): C 174.893 174.893 175.745 -0.852 RESID 95 (S): CA 59.890 59.890 60.912 -1.022 RESID 95 (S): CB 63.170 63.170 62.933 0.237 RESID 95 (S): H 7.227 7.227 8.330 -1.103 RESID 96 (K): N 119.000 119.000 118.645 0.355 RESID 96 (K): HA 4.325 4.325 4.127 0.198 RESID 96 (K): C 175.903 175.903 176.131 -0.228 RESID 96 (K): CA 56.600 56.600 57.526 -0.926 RESID 96 (K): CB 33.940 33.940 33.055 0.885 RESID 96 (K): H 7.250 7.250 7.479 -0.229 RESID 97 (I): N 120.530 120.530 119.817 0.713 RESID 97 (I): HA 4.599 4.599 4.561 0.038 RESID 97 (I): C 173.784 173.784 174.078 -0.294 RESID 97 (I): CA 57.412 57.412 57.806 -0.394 RESID 97 (I): CB 37.560 37.560 40.236 -2.676 RESID 97 (I): H 7.713 7.713 7.333 0.380 RESID 98 (P): HA 4.293 4.293 4.301 -0.008 RESID 98 (P): C 178.885 178.885 178.252 0.633 RESID 98 (P): CA 66.320 66.320 65.698 0.622 RESID 98 (P): CB 32.270 32.270 32.119 0.151 RESID 99 (I): N 115.600 115.600 118.307 -2.707 RESID 99 (I): HA 4.292 4.292 3.851 0.441 RESID 99 (I): C 177.025 177.025 177.450 -0.425 RESID 99 (I): CA 63.780 63.780 64.472 -0.691 RESID 99 (I): CB 38.080 38.080 38.039 0.041 RESID 99 (I): H 8.552 8.552 7.905 0.647 RESID 100 (L): N 119.430 119.430 120.641 -1.211 RESID 100 (L): HA 4.223 4.223 3.858 0.365 RESID 100 (L): C 178.223 178.223 178.972 -0.749 RESID 100 (L): CA 57.110 57.110 58.041 -0.931 RESID 100 (L): CB 42.220 42.220 41.215 1.005 RESID 100 (L): H 7.404 7.404 7.576 -0.172 RESID 101 (A): N 121.390 121.390 121.066 0.324 RESID 101 (A): HA 3.917 3.917 3.911 0.006 RESID 101 (A): C 181.827 181.827 179.849 1.978 RESID 101 (A): CA 55.410 55.410 54.781 0.629 RESID 101 (A): CB 17.950 17.950 18.116 -0.166 RESID 101 (A): H 7.839 7.839 8.145 -0.306 RESID 102 (Q): N 115.470 115.470 116.141 -0.671 RESID 102 (Q): HA 4.077 4.077 4.227 -0.150 RESID 102 (Q): C 176.572 176.572 177.020 -0.448 RESID 102 (Q): CA 57.580 57.580 57.773 -0.193 RESID 102 (Q): CB 28.630 28.630 29.355 -0.725 RESID 102 (Q): H 8.276 8.276 7.742 0.534 RESID 103 (H): N 115.980 115.980 113.235 2.745 RESID 103 (H): HA 5.124 5.124 5.177 -0.053 RESID 103 (H): C 175.326 175.326 174.406 0.920 RESID 103 (H): CA 56.350 56.350 54.233 2.117 RESID 103 (H): CB 30.990 30.990 29.482 1.508 RESID 103 (H): H 7.450 7.450 7.788 -0.338 RESID 104 (E): N 122.920 122.920 122.532 0.388 RESID 104 (E): HA 3.813 3.813 3.841 -0.028 RESID 104 (E): C 177.960 177.960 177.685 0.275 RESID 104 (E): CA 61.510 61.510 60.616 0.894 RESID 104 (E): CB 29.500 29.500 29.554 -0.054 RESID 104 (E): H 7.332 7.332 7.972 -0.640 RESID 105 (S): N 113.180 113.180 114.924 -1.744 RESID 105 (S): HA 4.234 4.234 4.338 -0.104 RESID 105 (S): C 177.512 177.512 176.757 0.755 RESID 105 (S): CA 62.100 62.100 60.950 1.150 RESID 105 (S): CB 62.100 62.100 62.870 -0.770 RESID 105 (S): H 8.931 8.931 8.567 0.364 RESID 106 (F): N 123.770 123.770 121.096 2.674 RESID 106 (F): HA 4.427 4.427 4.362 0.065 RESID 106 (F): C 178.007 178.007 177.467 0.540 RESID 106 (F): CA 61.390 61.390 61.870 -0.479 RESID 106 (F): CB 39.130 39.130 38.631 0.499 RESID 106 (F): H 8.040 8.040 8.072 -0.032 RESID 107 (L): N 121.397 121.397 119.714 1.683 RESID 107 (L): HA 4.006 4.006 4.003 0.003 RESID 107 (L): C 178.165 178.165 178.677 -0.512 RESID 107 (L): CA 58.280 58.280 57.747 0.533 RESID 107 (L): CB 42.169 42.169 41.360 0.809 RESID 107 (L): H 8.481 8.481 7.832 0.649 RESID 108 (R): N 117.450 117.450 119.448 -1.998 RESID 108 (R): HA 4.139 4.139 3.990 0.149 RESID 108 (R): C 178.343 178.343 178.150 0.193 RESID 108 (R): CA 59.580 59.580 59.873 -0.293 RESID 108 (R): CB 29.170 29.170 29.844 -0.674 RESID 108 (R): H 8.480 8.480 8.495 -0.015 RESID 109 (Q): N 119.098 119.098 119.094 0.004 RESID 109 (Q): HA 4.075 4.075 4.023 0.052 RESID 109 (Q): CA 59.295 59.295 59.188 0.107 RESID 109 (Q): CB 29.508 29.508 28.622 0.886 RESID 109 (Q): H 7.886 7.886 8.453 -0.567 RESID 110 (K): N 121.110 121.110 121.581 -0.471 RESID 110 (K): HA 3.988 3.988 4.058 -0.070 RESID 110 (K): C 178.368 178.368 178.742 -0.374 RESID 110 (K): CA 61.550 61.550 58.858 2.692 RESID 110 (K): CB 30.260 30.260 31.777 -1.517 RESID 110 (K): H 8.356 8.356 8.100 0.256 RESID 111 (I): N 116.870 116.870 119.929 -3.059 RESID 111 (I): HA 3.898 3.898 3.642 0.256 RESID 111 (I): C 178.036 178.036 177.208 0.828 RESID 111 (I): CA 65.101 65.101 64.231 0.870 RESID 111 (I): CB 36.915 36.915 37.340 -0.425 RESID 111 (I): H 7.848 7.848 8.051 -0.203 RESID 112 (C): N 123.990 123.990 118.421 5.569 RESID 112 (C): HA 4.081 4.081 4.296 -0.215 RESID 112 (C): C 176.276 176.276 176.806 -0.530 RESID 112 (C): CA 65.400 65.400 63.783 1.617 RESID 112 (C): CB 27.370 27.370 28.056 -0.686 RESID 112 (C): H 7.473 7.473 7.668 -0.195 RESID 113 (L): N 120.218 120.218 121.777 -1.559 RESID 113 (L): HA 3.843 3.843 3.803 0.040 RESID 113 (L): C 178.584 178.584 179.061 -0.477 RESID 113 (L): CA 58.520 58.520 58.720 -0.200 RESID 113 (L): CB 42.550 42.550 41.574 0.976 RESID 113 (L): H 8.443 8.443 8.622 -0.179 RESID 114 (M): N 116.910 116.910 117.863 -0.953 RESID 114 (M): HA 3.952 3.952 4.298 -0.346 RESID 114 (M): C 178.724 178.724 178.156 0.568 RESID 114 (M): CA 60.070 60.070 59.448 0.622 RESID 114 (M): CB 32.910 32.910 32.765 0.145 RESID 114 (M): H 8.840 8.840 8.488 0.352 RESID 115 (T): N 115.670 115.670 117.832 -2.162 RESID 115 (T): HA 4.083 4.083 3.963 0.120 RESID 115 (T): C 177.434 177.434 176.685 0.749 RESID 115 (T): CA 66.740 66.740 66.957 -0.217 RESID 115 (T): CB 68.630 68.630 68.763 -0.133 RESID 115 (T): H 8.095 8.095 8.140 -0.045 RESID 116 (L): N 125.420 125.420 123.628 1.792 RESID 116 (L): HA 3.855 3.855 4.054 -0.199 RESID 116 (L): C 176.903 176.903 177.938 -1.035 RESID 116 (L): CA 58.936 58.936 58.098 0.838 RESID 116 (L): CB 41.676 41.676 41.390 0.286 RESID 116 (L): H 8.164 8.164 8.306 -0.142 RESID 117 (I): N 114.740 114.740 119.658 -4.918 RESID 117 (I): HA 3.619 3.619 3.547 0.072 RESID 117 (I): C 177.806 177.806 178.002 -0.196 RESID 117 (I): CA 64.590 64.590 65.670 -1.080 RESID 117 (I): CB 36.360 36.360 37.504 -1.144 RESID 117 (I): H 8.032 8.032 7.692 0.340 RESID 118 (E): N 121.200 121.200 120.802 0.398 RESID 118 (E): HA 4.200 4.200 4.005 0.195 RESID 118 (E): C 178.314 178.314 178.831 -0.517 RESID 118 (E): CA 59.980 59.980 60.156 -0.176 RESID 118 (E): CB 29.380 29.380 29.355 0.024 RESID 118 (E): H 8.176 8.176 8.835 -0.659 RESID 119 (T): N 114.460 114.460 117.388 -2.928 RESID 119 (T): HA 3.917 3.917 4.018 -0.101 RESID 119 (T): C 175.551 175.551 177.018 -1.467 RESID 119 (T): CA 67.470 67.470 67.015 0.455 RESID 119 (T): CB 69.110 69.110 68.800 0.310 RESID 119 (T): H 8.008 8.008 8.258 -0.250 RESID 120 (V): N 118.050 118.050 121.383 -3.333 RESID 120 (V): HA 3.620 3.620 3.729 -0.109 RESID 120 (V): C 178.213 178.213 177.976 0.237 RESID 120 (V): CA 66.020 66.020 66.433 -0.413 RESID 120 (V): CB 31.830 31.830 31.179 0.651 RESID 120 (V): H 7.800 7.800 8.282 -0.482 RESID 121 (F): N 118.360 118.360 121.514 -3.154 RESID 121 (F): HA 4.220 4.220 4.168 0.052 RESID 121 (F): C 178.739 178.739 177.927 0.812 RESID 121 (F): CA 61.540 61.540 61.526 0.014 RESID 121 (F): CB 40.130 40.130 39.256 0.874 RESID 121 (F): H 8.370 8.370 8.427 -0.057 RESID 122 (V): N 118.710 118.710 119.900 -1.190 RESID 122 (V): HA 3.625 3.625 3.656 -0.031 RESID 122 (V): C 178.247 178.247 177.469 0.778 RESID 122 (V): CA 65.850 65.850 65.609 0.241 RESID 122 (V): CB 31.881 31.881 31.615 0.266 RESID 122 (V): H 8.959 8.959 8.653 0.306 RESID 123 (K): N 115.960 115.960 116.377 -0.417 RESID 123 (K): HA 4.316 4.316 4.288 0.028 RESID 123 (K): C 176.148 176.148 175.987 0.161 RESID 123 (K): CA 56.530 56.530 55.829 0.701 RESID 123 (K): CB 32.030 32.030 32.438 -0.408 RESID 123 (K): H 7.688 7.688 8.084 -0.396 RESID 124 (N): N 117.440 117.440 116.468 0.972 RESID 124 (N): HA 4.344 4.344 4.348 -0.004 RESID 124 (N): C 174.205 174.205 174.815 -0.610 RESID 124 (N): CA 53.920 53.920 53.809 0.111 RESID 124 (N): CB 37.070 37.070 36.913 0.157 RESID 124 (N): H 7.560 7.560 7.712 -0.152 RESID 125 (I): N 116.780 116.780 117.630 -0.850 RESID 125 (I): HA 4.110 4.110 4.017 0.093 RESID 125 (I): C 175.909 175.909 175.619 0.290 RESID 125 (I): CA 61.570 61.570 62.298 -0.728 RESID 125 (I): CB 39.970 39.970 38.441 1.529 RESID 125 (I): H 7.658 7.658 7.849 -0.191 RESID 126 (R): N 122.400 122.400 120.888 1.512 RESID 126 (R): HA 4.631 4.631 4.611 0.020 RESID 126 (R): C 175.296 175.296 175.281 0.015 RESID 126 (R): CA 55.210 55.210 55.919 -0.709 RESID 126 (R): CB 31.217 31.217 32.054 -0.837 RESID 126 (R): H 8.658 8.658 8.488 0.170 RESID 127 (M): N 119.870 119.870 118.237 1.633 RESID 127 (M): HA 5.412 5.412 5.302 0.110 RESID 127 (M): C 174.169 174.169 174.451 -0.282 RESID 127 (M): CA 55.130 55.130 54.479 0.651 RESID 127 (M): CB 35.300 35.300 35.982 -0.682 RESID 127 (M): H 7.487 7.487 7.672 -0.185 RESID 128 (L): N 124.940 124.940 123.145 1.795 RESID 128 (L): HA 4.890 4.890 4.898 -0.008 RESID 128 (L): C 174.857 174.857 174.447 0.410 RESID 128 (L): CA 54.170 54.170 53.441 0.729 RESID 128 (L): CB 46.090 46.090 46.997 -0.907 RESID 128 (L): H 8.961 8.961 8.805 0.156 RESID 129 (S): N 119.080 119.080 118.116 0.964 RESID 129 (S): HA 5.503 5.503 4.960 0.543 RESID 129 (S): C 176.225 176.225 175.998 0.227 RESID 129 (S): CA 56.630 56.630 57.560 -0.930 RESID 129 (S): CB 66.030 66.030 64.655 1.375 RESID 129 (S): H 9.512 9.512 8.245 1.267 RESID 130 (F): N 120.530 120.530 122.207 -1.677 RESID 130 (F): HA 4.440 4.440 4.158 0.282 RESID 130 (F): C 179.046 179.046 177.870 1.176 RESID 130 (F): CA 58.730 58.730 59.448 -0.718 RESID 130 (F): CB 36.520 36.520 37.746 -1.226 RESID 130 (F): H 8.712 8.712 9.087 -0.375 RESID 131 (E): N 121.180 121.180 120.256 0.924 RESID 131 (E): HA 4.025 4.025 3.826 0.199 RESID 131 (E): C 178.039 178.039 178.015 0.024 RESID 131 (E): CA 59.870 59.870 60.092 -0.222 RESID 131 (E): CB 29.470 29.470 29.381 0.089 RESID 131 (E): H 8.961 8.961 8.552 0.409 RESID 132 (D): N 120.930 120.930 119.725 1.205 RESID 132 (D): HA 4.397 4.397 4.442 -0.045 RESID 132 (D): C 180.369 180.369 178.751 1.618 RESID 132 (D): CA 57.690 57.690 57.272 0.418 RESID 132 (D): CB 40.740 40.740 40.911 -0.171 RESID 132 (D): H 8.369 8.369 7.794 0.575 RESID 133 (I): N 120.360 120.360 120.027 0.333 RESID 133 (I): HA 3.509 3.509 3.640 -0.131 RESID 133 (I): C 178.895 178.895 178.141 0.754 RESID 133 (I): CA 66.280 66.280 65.218 1.062 RESID 133 (I): CB 37.530 37.530 37.867 -0.337 RESID 133 (I): H 8.062 8.062 8.155 -0.093 RESID 134 (S): N 120.050 120.050 116.921 3.129 RESID 134 (S): HA 4.074 4.074 4.257 -0.183 RESID 134 (S): C 176.934 176.934 176.166 0.768 RESID 134 (S): CA 61.240 61.240 61.535 -0.295 RESID 134 (S): CB 63.400 63.400 62.910 0.490 RESID 134 (S): H 8.823 8.823 8.373 0.450 RESID 135 (K): N 119.060 119.060 120.978 -1.918 RESID 135 (K): HA 3.930 3.930 3.967 -0.037 RESID 135 (K): C 178.986 178.986 178.679 0.307 RESID 135 (K): CA 59.270 59.270 59.024 0.246 RESID 135 (K): CB 32.470 32.470 32.379 0.091 RESID 135 (K): H 8.258 8.258 7.825 0.433 RESID 136 (A): N 118.350 118.350 119.070 -0.720 RESID 136 (A): HA 4.202 4.202 4.163 0.039 RESID 136 (A): C 178.653 178.653 177.412 1.241 RESID 136 (A): CA 54.480 54.480 53.654 0.826 RESID 136 (A): CB 18.841 18.841 19.029 -0.188 RESID 136 (A): H 7.538 7.538 7.991 -0.453 RESID 137 (T): N 101.770 101.770 107.691 -5.921 RESID 137 (T): HA 4.274 4.274 4.379 -0.105 RESID 137 (T): C 172.932 172.932 175.104 -2.172 RESID 137 (T): CA 61.990 61.990 61.906 0.084 RESID 137 (T): CB 71.200 71.200 71.298 -0.098 RESID 137 (T): H 7.777 7.777 7.302 0.475 RESID 138 (H): N 113.660 113.660 118.371 -4.711 RESID 138 (H): HA 3.959 3.959 4.164 -0.205 RESID 138 (H): C 173.700 173.700 173.799 -0.099 RESID 138 (H): CA 56.330 56.330 57.797 -1.467 RESID 138 (H): CB 25.410 25.410 27.851 -2.441 RESID 138 (H): H 7.567 7.567 8.231 -0.664 RESID 139 (L): N 120.070 120.070 120.881 -0.811 RESID 139 (L): HA 4.843 4.843 4.781 0.062 RESID 139 (L): C 174.376 174.376 175.542 -1.166 RESID 139 (L): CA 51.870 51.870 52.103 -0.233 RESID 139 (L): CB 44.750 44.750 42.589 2.161 RESID 139 (L): H 7.513 7.513 7.494 0.019 RESID 140 (P): HA 4.391 4.391 4.551 -0.160 RESID 140 (P): C 177.985 177.985 178.285 -0.300 RESID 140 (P): CA 62.390 62.390 62.422 -0.032 RESID 140 (P): CB 32.070 32.070 32.432 -0.362 RESID 141 (K): N 123.930 123.930 121.299 2.631 RESID 141 (K): HA 3.819 3.819 3.799 0.020 RESID 141 (K): C 178.083 178.083 178.004 0.079 RESID 141 (K): CA 60.830 60.830 60.449 0.381 RESID 141 (K): CB 31.890 31.890 32.086 -0.196 RESID 141 (K): H 8.950 8.950 8.661 0.289 RESID 142 (D): N 114.510 114.510 115.066 -0.556 RESID 142 (D): HA 4.495 4.495 4.445 0.050 RESID 142 (D): C 176.656 176.656 176.994 -0.338 RESID 142 (D): CA 55.590 55.590 56.347 -0.757 RESID 142 (D): CB 39.740 39.740 40.724 -0.984 RESID 142 (D): H 8.491 8.491 8.451 0.040 RESID 143 (N): N 116.400 116.400 115.316 1.084 RESID 143 (N): HA 5.066 5.066 4.813 0.253 RESID 143 (N): C 175.954 175.954 176.639 -0.685 RESID 143 (N): CA 53.220 53.220 53.794 -0.573 RESID 143 (N): CB 40.950 40.950 40.546 0.404 RESID 143 (N): H 8.191 8.191 7.879 0.312 RESID 144 (V): N 120.490 120.490 121.398 -0.908 RESID 144 (V): HA 3.323 3.323 3.414 -0.091 RESID 144 (V): C 176.423 176.423 176.664 -0.241 RESID 144 (V): CA 66.990 66.990 67.114 -0.124 RESID 144 (V): CB 31.440 31.440 31.719 -0.279 RESID 144 (V): H 7.472 7.472 8.087 -0.615 RESID 145 (E): N 122.340 122.340 117.743 4.597 RESID 145 (E): HA 3.261 3.261 3.652 -0.391 RESID 145 (E): C 177.853 177.853 178.444 -0.591 RESID 145 (E): CA 60.830 60.830 59.237 1.593 RESID 145 (E): CB 28.810 28.810 28.535 0.275 RESID 145 (E): H 9.141 9.141 7.913 1.228 RESID 146 (H): N 116.970 116.970 119.098 -2.128 RESID 146 (H): HA 4.174 4.174 4.322 -0.148 RESID 146 (H): C 177.947 177.947 177.300 0.647 RESID 146 (H): CA 59.540 59.540 59.472 0.068 RESID 146 (H): CB 30.450 30.450 30.258 0.192 RESID 146 (H): H 8.162 8.162 7.671 0.491 RESID 147 (L): N 120.670 120.670 121.168 -0.498 RESID 147 (L): HA 3.960 3.960 4.109 -0.149 RESID 147 (L): C 178.427 178.427 178.822 -0.395 RESID 147 (L): CA 58.270 58.270 58.224 0.046 RESID 147 (L): CB 41.736 41.736 41.519 0.217 RESID 147 (L): H 7.336 7.336 7.743 -0.407 RESID 148 (V): N 118.060 118.060 116.456 1.604 RESID 148 (V): HA 3.223 3.223 3.717 -0.494 RESID 148 (V): C 177.801 177.801 177.938 -0.137 RESID 148 (V): CA 66.961 66.961 65.989 0.972 RESID 148 (V): CB 31.010 31.010 31.092 -0.082 RESID 148 (V): H 8.172 8.172 7.877 0.295 RESID 149 (M): N 117.770 117.770 119.612 -1.842 RESID 149 (M): HA 4.123 4.123 4.039 0.084 RESID 149 (M): C 179.823 179.823 178.650 1.173 RESID 149 (M): CA 58.630 58.630 59.474 -0.843 RESID 149 (M): CB 31.496 31.496 31.902 -0.406 RESID 149 (M): H 8.585 8.585 8.454 0.131 RESID 150 (R): N 121.900 121.900 119.541 2.359 RESID 150 (R): HA 4.094 4.094 3.999 0.095 RESID 150 (R): C 177.928 177.928 178.268 -0.340 RESID 150 (R): CA 58.150 58.150 59.434 -1.284 RESID 150 (R): CB 28.750 28.750 29.806 -1.056 RESID 150 (R): H 8.160 8.160 8.380 -0.220 RESID 151 (A): N 121.710 121.710 122.436 -0.726 RESID 151 (A): HA 3.798 3.798 4.065 -0.267 RESID 151 (A): C 179.518 179.518 179.868 -0.350 RESID 151 (A): CA 55.740 55.740 55.111 0.629 RESID 151 (A): CB 17.890 17.890 18.074 -0.184 RESID 151 (A): H 8.165 8.165 7.699 0.466 RESID 152 (I): N 118.590 118.590 118.385 0.205 RESID 152 (I): HA 4.382 4.382 3.756 0.626 RESID 152 (I): C 181.439 181.439 179.235 2.204 RESID 152 (I): CA 64.560 64.560 64.729 -0.169 RESID 152 (I): CB 38.700 38.700 37.923 0.777 RESID 152 (I): H 8.331 8.331 8.423 -0.092 RESID 153 (S): N 120.250 120.250 116.258 3.992 RESID 153 (S): HA 4.279 4.279 4.210 0.069 RESID 153 (S): C 176.745 176.745 176.223 0.522 RESID 153 (S): CA 62.040 62.040 61.561 0.479 RESID 153 (S): CB 62.930 62.930 63.092 -0.162 RESID 153 (S): H 8.756 8.756 8.277 0.479 RESID 154 (L): N 119.480 119.480 119.364 0.116 RESID 154 (L): HA 4.345 4.345 4.147 0.198 RESID 154 (L): C 177.351 177.351 177.528 -0.177 RESID 154 (L): CA 55.455 55.455 55.608 -0.152 RESID 154 (L): CB 44.000 44.000 41.938 2.062 RESID 154 (L): H 8.129 8.129 8.254 -0.125 RESID 155 (G): N 106.990 106.990 106.737 0.253 RESID 155 (G): C 174.867 174.867 175.445 -0.578 RESID 155 (G): CA 45.800 45.800 46.254 -0.454 RESID 155 (G): H 8.023 8.023 7.866 0.157 RESID 156 (L): N 116.510 116.510 117.980 -1.470 RESID 156 (L): HA 4.260 4.260 4.285 -0.025 RESID 156 (L): C 175.387 175.387 176.497 -1.110 RESID 156 (L): CA 55.930 55.930 56.049 -0.119 RESID 156 (L): CB 43.220 43.220 42.218 1.002 RESID 156 (L): H 8.101 8.101 7.593 0.508 RESID 157 (L): N 112.790 112.790 110.099 2.691 RESID 157 (L): HA 5.000 5.000 5.225 -0.225 RESID 157 (L): C 175.382 175.382 175.442 -0.060 RESID 157 (L): CA 53.640 53.640 53.034 0.606 RESID 157 (L): CB 46.560 46.560 46.006 0.554 RESID 157 (L): H 7.194 7.194 7.305 -0.111 RESID 158 (K): N 121.010 121.010 120.611 0.399 RESID 158 (K): HA 4.795 4.795 4.772 0.023 RESID 158 (K): C 175.461 175.461 175.565 -0.104 RESID 158 (K): CA 56.060 56.060 54.894 1.166 RESID 158 (K): CB 36.190 36.190 33.286 2.904 RESID 158 (K): H 9.056 9.056 8.793 0.263 RESID 159 (G): N 109.800 109.800 110.657 -0.857 RESID 159 (G): C 170.992 170.992 172.842 -1.850 RESID 159 (G): CA 46.140 46.140 45.568 0.572 RESID 159 (G): H 8.287 8.287 8.024 0.263 RESID 160 (S): N 112.940 112.940 114.706 -1.766 RESID 160 (S): HA 4.780 4.780 4.735 0.045 RESID 160 (S): C 172.525 172.525 173.286 -0.761 RESID 160 (S): CA 56.840 56.840 57.383 -0.543 RESID 160 (S): CB 65.660 65.660 66.251 -0.591 RESID 160 (S): H 8.847 8.847 8.799 0.048 RESID 161 (I): N 123.020 123.020 123.210 -0.190 RESID 161 (I): HA 4.406 4.406 4.111 0.295 RESID 161 (I): C 174.457 174.457 176.031 -1.574 RESID 161 (I): CA 61.419 61.419 61.362 0.057 RESID 161 (I): CB 40.228 40.228 38.652 1.576 RESID 161 (I): H 8.867 8.867 8.641 0.226 RESID 162 (D): N 128.130 128.130 128.118 0.012 RESID 162 (D): HA 4.916 4.916 4.858 0.058 RESID 162 (D): C 176.575 176.575 176.263 0.312 RESID 162 (D): CA 51.740 51.740 52.700 -0.960 RESID 162 (D): CB 41.140 41.140 41.275 -0.135 RESID 162 (D): H 8.955 8.955 8.666 0.289 RESID 163 (Q): N 123.480 123.480 124.158 -0.678 RESID 163 (Q): HA 3.853 3.853 4.185 -0.332 RESID 163 (Q): C 177.627 177.627 178.015 -0.388 RESID 163 (Q): CA 59.210 59.210 59.261 -0.051 RESID 163 (Q): CB 28.920 28.920 28.676 0.244 RESID 163 (Q): H 8.982 8.982 8.850 0.132 RESID 164 (V): N 119.220 119.220 120.583 -1.363 RESID 164 (V): HA 3.683 3.683 3.735 -0.052 RESID 164 (V): C 177.519 177.519 177.463 0.056 RESID 164 (V): CA 65.770 65.770 65.323 0.447 RESID 164 (V): CB 31.930 31.930 31.576 0.353 RESID 164 (V): H 7.974 7.974 8.034 -0.060 RESID 165 (N): N 114.430 114.430 116.812 -2.382 RESID 165 (N): HA 4.601 4.601 4.604 -0.003 RESID 165 (N): C 172.795 172.795 174.444 -1.649 RESID 165 (N): CA 52.900 52.900 53.509 -0.609 RESID 165 (N): CB 38.830 38.830 38.902 -0.072 RESID 165 (N): H 7.502 7.502 8.251 -0.749 RESID 166 (E): N 116.970 116.970 113.408 3.562 RESID 166 (E): HA 2.014 2.014 2.817 -0.803 RESID 166 (E): C 174.562 174.562 173.562 1.000 RESID 166 (E): CA 56.228 56.228 56.758 -0.530 RESID 166 (E): CB 26.816 26.816 27.000 -0.184 RESID 166 (E): H 7.268 7.268 7.588 -0.320 RESID 167 (L): N 117.360 117.360 116.789 0.571 RESID 167 (L): HA 4.998 4.998 4.944 0.054 RESID 167 (L): C 175.659 175.659 175.180 0.479 RESID 167 (L): CA 53.670 53.670 53.672 -0.002 RESID 167 (L): CB 47.310 47.310 47.355 -0.045 RESID 167 (L): H 7.699 7.699 7.571 0.128 RESID 168 (V): N 125.350 125.350 117.529 7.821 RESID 168 (V): HA 4.839 4.839 4.791 0.048 RESID 168 (V): C 174.792 174.792 174.693 0.099 RESID 168 (V): CA 61.130 61.130 60.836 0.294 RESID 168 (V): CB 34.349 34.349 36.054 -1.706 RESID 168 (V): H 9.445 9.445 9.029 0.416 RESID 169 (T): N 123.020 123.020 121.497 1.523 RESID 169 (T): HA 4.869 4.869 5.196 -0.327 RESID 169 (T): C 173.876 173.876 173.479 0.397 RESID 169 (T): CA 61.580 61.580 61.537 0.043 RESID 169 (T): CB 69.750 69.750 69.871 -0.121 RESID 169 (T): H 8.824 8.824 9.030 -0.206 RESID 170 (I): N 126.700 126.700 127.219 -0.519 RESID 170 (I): HA 4.542 4.542 4.541 0.001 RESID 170 (I): C 175.672 175.672 175.233 0.439 RESID 170 (I): CA 60.330 60.330 60.228 0.102 RESID 170 (I): CB 39.610 39.610 40.547 -0.937 RESID 170 (I): H 8.911 8.911 8.775 0.136 RESID 171 (S): N 122.780 122.780 118.528 4.252 RESID 171 (S): HA 4.670 4.670 4.741 -0.071 RESID 171 (S): C 174.700 174.700 173.474 1.226 RESID 171 (S): CA 58.280 58.280 58.884 -0.604 RESID 171 (S): CB 64.560 64.560 65.658 -1.098 RESID 171 (S): H 9.242 9.242 9.116 0.126 RESID 172 (W): N 123.970 123.970 120.714 3.256 RESID 172 (W): HA 4.635 4.635 4.888 -0.253 RESID 172 (W): C 172.618 172.618 173.409 -0.791 RESID 172 (W): CA 58.910 58.910 58.125 0.785 RESID 172 (W): CB 31.650 31.650 32.308 -0.658 RESID 172 (W): H 7.929 7.929 7.552 0.377 RESID 173 (V): N 123.660 123.660 120.239 3.421 RESID 173 (V): HA 4.130 4.130 4.478 -0.348 RESID 173 (V): C 170.746 170.746 173.633 -2.887 RESID 173 (V): CA 59.100 59.100 59.573 -0.473 RESID 173 (V): CB 35.220 35.220 35.135 0.085 RESID 173 (V): H 6.764 6.764 7.501 -0.737 RESID 174 (Q): N 126.430 126.430 122.918 3.512 RESID 174 (Q): HA 3.606 3.606 3.794 -0.188 RESID 174 (Q): C 172.955 172.955 174.185 -1.230 RESID 174 (Q): CA 54.050 54.050 54.125 -0.075 RESID 174 (Q): CB 29.760 29.760 27.247 2.513 RESID 174 (Q): H 7.071 7.071 8.043 -0.972 RESID 175 (P): HA 3.861 3.861 4.194 -0.333 RESID 175 (P): C 175.955 175.955 176.368 -0.413 RESID 175 (P): CA 62.750 62.750 63.557 -0.807 RESID 175 (P): CB 32.400 32.400 32.052 0.348 N HA C CA CB H RESID 4 (D): ----- ----- 0.335 2.450 0.281 ----- RESID 5 (F): 3.106 -0.163 0.560 -0.825 -0.278 -1.023 RESID 6 (N): -2.963 -0.164 -0.635 -0.089 0.865 -0.787 RESID 7 (S): -4.605 0.135 1.294 -1.316 -0.579 -0.540 RESID 8 (F): -0.295 -0.122 0.820 1.004 -0.076 -0.353 RESID 9 (Y): 1.035 0.092 -0.381 -0.093 0.089 -0.789 RESID 10 (Y): -3.210 0.303 2.683 0.980 -0.827 -0.309 RESID 11 (T): -1.718 0.280 ----- -0.474 0.313 0.286 RESID 12 (S): 2.882 -0.628 -0.011 0.727 -0.273 0.111 RESID 13 (L): 0.784 -0.260 2.384 1.103 -0.227 0.180 RESID 14 (L): -0.328 0.408 1.272 0.455 0.334 -0.561 RESID 15 (Y): 2.593 0.071 -0.125 0.442 -0.032 0.002 RESID 16 (L): -0.044 0.017 0.601 0.013 0.439 0.717 RESID 17 (S): 1.243 0.121 -0.137 0.704 -0.166 -0.248 RESID 18 (T): -1.518 0.087 -0.359 0.287 -0.205 0.215 RESID 19 (L): 0.576 0.359 1.196 -0.637 -0.061 -0.338 RESID 20 (E): 0.988 -0.097 0.932 1.583 -1.799 0.247 RESID 21 (P): ----- -0.267 0.594 0.330 -0.125 ----- RESID 22 (S): -2.172 0.089 0.071 -1.077 0.152 -0.428 RESID 23 (T): 1.294 -0.394 1.720 1.271 -2.217 0.141 RESID 24 (S): 3.529 -0.517 0.764 1.041 -2.170 0.227 RESID 25 (I): 2.503 -0.242 1.937 0.724 -2.363 -0.668 RESID 26 (T): 5.355 -0.164 1.132 1.906 -0.659 0.495 RESID 27 (L): 1.441 -0.020 0.419 1.162 -0.337 0.080 RESID 28 (A): -1.643 0.155 -1.747 0.449 -0.062 0.240 RESID 29 (E): -0.075 -0.006 0.486 -0.002 0.606 -0.359 RESID 30 (R): 0.958 -0.064 -1.366 0.856 0.833 -0.069 RESID 31 (Q): -1.631 -0.080 -0.729 -0.332 -0.059 0.178 RESID 32 (Q): -0.613 -0.204 -1.105 -0.050 -0.187 -0.281 RESID 33 (L): -1.984 0.328 0.611 0.327 0.440 -0.683 RESID 34 (A): -0.359 -0.236 0.730 0.499 1.103 -0.251 RESID 35 (Y): 1.115 0.016 -0.973 0.027 0.507 -0.002 RESID 36 (D): 0.888 0.052 1.903 0.402 -0.395 0.682 RESID 37 (L): 2.572 0.130 -0.320 -0.019 0.867 0.502 RESID 38 (S): 0.984 -0.413 -2.578 -2.829 0.775 -0.333 RESID 39 (I): -0.626 -0.189 -1.628 -0.743 -1.173 0.043 RESID 40 (S): -0.823 0.301 -1.767 0.192 -0.254 -0.532 RESID 41 (A): -1.351 -0.032 0.297 -0.369 0.098 -0.054 RESID 42 (L): -2.525 -0.450 1.188 1.448 -0.000 0.076 RESID 43 (L): -1.971 0.065 -0.335 0.320 -0.839 0.030 RESID 44 (G): 0.040 ----- 3.016 1.884 ----- -0.113 RESID 45 (D): 3.543 0.195 -0.614 -2.376 -1.751 0.919 RESID 46 (K): -3.045 0.775 -0.847 -2.375 1.675 0.689 RESID 47 (I): -0.522 0.120 -1.792 -0.824 0.515 -1.383 RESID 48 (Y): -4.323 -0.059 -0.686 -1.372 -0.169 0.593 RESID 49 (N): 1.173 0.008 0.041 1.940 -0.606 -0.321 RESID 50 (F): 2.685 0.752 -0.850 -2.389 -0.249 -0.011 RESID 51 (G): 1.799 ----- 1.765 3.173 ----- 0.739 RESID 52 (E): 5.654 0.576 1.428 1.632 0.393 1.538 RESID 53 (L): -2.239 0.018 0.242 -0.917 0.846 -0.072 RESID 54 (L): 0.639 -0.324 1.492 1.247 0.791 0.032 RESID 55 (H): 1.256 -0.157 -1.011 0.626 -1.790 -0.310 RESID 56 (H): 2.840 -0.265 2.389 1.757 0.270 -0.153 RESID 57 (P): ----- -0.080 4.509 1.419 2.077 ----- RESID 58 (I): 4.134 -0.091 2.376 0.779 -2.405 3.133 RESID 59 (M): -0.267 0.203 0.292 -1.573 -0.147 0.313 RESID 60 (E): 0.932 0.077 0.474 -0.571 0.907 -0.761 RESID 61 (T): -3.712 -0.079 0.600 0.264 -0.079 -0.196 RESID 62 (I): -3.784 0.015 -0.434 -0.473 0.501 -0.449 RESID 63 (V): 2.262 0.019 -1.108 -0.381 0.228 -0.508 RESID 64 (N): 3.673 0.126 -0.187 0.320 -0.520 0.318 RESID 65 (D): 0.817 -0.032 0.948 0.315 0.069 -0.337 RESID 66 (S): ----- 0.235 0.593 0.297 -0.154 -2.054 RESID 67 (N): 1.624 0.059 -0.210 0.267 -0.053 0.413 RESID 68 (Y): -1.241 0.220 -0.321 0.626 0.234 0.166 RESID 69 (D): -0.279 0.001 0.652 0.309 -0.455 -0.538 RESID 70 (W): -1.025 -0.340 -1.610 -0.886 -0.673 0.385 RESID 71 (L): 2.899 -0.586 0.030 0.510 0.677 -0.141 RESID 72 (F): -2.432 -0.137 1.648 1.115 0.074 -1.416 RESID 73 (Q): 0.073 0.452 1.089 0.102 -0.455 0.110 RESID 74 (L): -0.297 0.054 -0.410 0.884 0.454 0.249 RESID 75 (L): -1.293 -0.001 1.063 -0.089 1.260 -0.485 RESID 76 (N): 0.040 0.272 -0.614 0.910 1.119 0.135 RESID 77 (A): -0.116 0.204 0.005 0.763 -1.041 0.328 RESID 78 (L): -1.280 -0.192 -1.541 1.173 0.389 0.118 RESID 79 (T): -0.803 -0.214 1.018 1.069 0.737 -0.464 RESID 80 (V): -1.146 -0.045 0.637 -0.339 -1.866 0.683 RESID 81 (G): 2.144 ----- -0.135 1.611 ----- -0.349 RESID 82 (D): -1.617 -0.029 -0.638 0.294 -0.209 0.366 RESID 83 (F): -0.266 -0.394 0.476 0.436 -0.052 -0.125 RESID 84 (D): 0.003 0.113 0.448 -0.154 -0.256 0.213 RESID 85 (K): 2.137 0.030 -0.367 -0.791 -0.009 -0.409 RESID 86 (F): -2.226 -0.180 -1.083 0.797 1.504 -0.443 RESID 87 (D): -1.084 0.424 0.038 0.400 1.352 0.016 RESID 88 (S): -2.886 -0.028 0.624 -0.297 -0.192 -0.305 RESID 89 (L): 1.657 -0.083 2.041 0.512 0.948 0.363 RESID 90 (I): -1.041 0.060 -1.494 -1.653 -0.448 -0.104 RESID 91 (K): 0.658 -0.050 1.029 0.517 0.395 -0.527 RESID 92 (V): -2.651 -0.038 0.416 -0.502 -0.307 -0.111 RESID 93 (Q): -2.134 -0.011 -0.034 -0.435 0.266 -0.459 RESID 94 (I): -1.510 -0.100 -2.495 1.168 0.291 1.069 RESID 95 (S): -3.880 -0.006 -0.852 -1.022 0.237 -1.103 RESID 96 (K): 0.355 0.198 -0.228 -0.926 0.885 -0.229 RESID 97 (I): 0.713 0.038 -0.294 -0.394 -2.676 0.380 RESID 98 (P): ----- -0.008 0.633 0.622 0.151 ----- RESID 99 (I): -2.707 0.441 -0.425 -0.691 0.041 0.647 RESID 100 (L): -1.211 0.365 -0.749 -0.931 1.005 -0.172 RESID 101 (A): 0.324 0.006 1.978 0.629 -0.166 -0.306 RESID 102 (Q): -0.671 -0.150 -0.448 -0.193 -0.725 0.534 RESID 103 (H): 2.745 -0.053 0.920 2.117 1.508 -0.338 RESID 104 (E): 0.388 -0.028 0.275 0.894 -0.054 -0.640 RESID 105 (S): -1.744 -0.104 0.755 1.150 -0.770 0.364 RESID 106 (F): 2.674 0.065 0.540 -0.479 0.499 -0.032 RESID 107 (L): 1.683 0.003 -0.512 0.533 0.809 0.649 RESID 108 (R): -1.998 0.149 0.193 -0.293 -0.674 -0.015 RESID 109 (Q): 0.004 0.052 ----- 0.107 0.886 -0.567 RESID 110 (K): -0.471 -0.070 -0.374 2.692 -1.517 0.256 RESID 111 (I): -3.059 0.256 0.828 0.870 -0.425 -0.203 RESID 112 (C): 5.569 -0.215 -0.530 1.617 -0.686 -0.195 RESID 113 (L): -1.559 0.040 -0.477 -0.200 0.976 -0.179 RESID 114 (M): -0.953 -0.346 0.568 0.622 0.145 0.352 RESID 115 (T): -2.162 0.120 0.749 -0.217 -0.133 -0.045 RESID 116 (L): 1.792 -0.199 -1.035 0.838 0.286 -0.142 RESID 117 (I): -4.918 0.072 -0.196 -1.080 -1.144 0.340 RESID 118 (E): 0.398 0.195 -0.517 -0.176 0.024 -0.659 RESID 119 (T): -2.928 -0.101 -1.467 0.455 0.310 -0.250 RESID 120 (V): -3.333 -0.109 0.237 -0.413 0.651 -0.482 RESID 121 (F): -3.154 0.052 0.812 0.014 0.874 -0.057 RESID 122 (V): -1.190 -0.031 0.778 0.241 0.266 0.306 RESID 123 (K): -0.417 0.028 0.161 0.701 -0.408 -0.396 RESID 124 (N): 0.972 -0.004 -0.610 0.111 0.157 -0.152 RESID 125 (I): -0.850 0.093 0.290 -0.728 1.529 -0.191 RESID 126 (R): 1.512 0.020 0.015 -0.709 -0.837 0.170 RESID 127 (M): 1.633 0.110 -0.282 0.651 -0.682 -0.185 RESID 128 (L): 1.795 -0.008 0.410 0.729 -0.907 0.156 RESID 129 (S): 0.964 0.543 0.227 -0.930 1.375 1.267 RESID 130 (F): -1.677 0.282 1.176 -0.718 -1.226 -0.375 RESID 131 (E): 0.924 0.199 0.024 -0.222 0.089 0.409 RESID 132 (D): 1.205 -0.045 1.618 0.418 -0.171 0.575 RESID 133 (I): 0.333 -0.131 0.754 1.062 -0.337 -0.093 RESID 134 (S): 3.129 -0.183 0.768 -0.295 0.490 0.450 RESID 135 (K): -1.918 -0.037 0.307 0.246 0.091 0.433 RESID 136 (A): -0.720 0.039 1.241 0.826 -0.188 -0.453 RESID 137 (T): -5.921 -0.105 -2.172 0.084 -0.098 0.475 RESID 138 (H): -4.711 -0.205 -0.099 -1.467 -2.441 -0.664 RESID 139 (L): -0.811 0.062 -1.166 -0.233 2.161 0.019 RESID 140 (P): ----- -0.160 -0.300 -0.032 -0.362 ----- RESID 141 (K): 2.631 0.020 0.079 0.381 -0.196 0.289 RESID 142 (D): -0.556 0.050 -0.338 -0.757 -0.984 0.040 RESID 143 (N): 1.084 0.253 -0.685 -0.573 0.404 0.312 RESID 144 (V): -0.908 -0.091 -0.241 -0.124 -0.279 -0.615 RESID 145 (E): 4.597 -0.391 -0.591 1.593 0.275 1.228 RESID 146 (H): -2.128 -0.148 0.647 0.068 0.192 0.491 RESID 147 (L): -0.498 -0.149 -0.395 0.046 0.217 -0.407 RESID 148 (V): 1.604 -0.494 -0.137 0.972 -0.082 0.295 RESID 149 (M): -1.842 0.084 1.173 -0.843 -0.406 0.131 RESID 150 (R): 2.359 0.095 -0.340 -1.284 -1.056 -0.220 RESID 151 (A): -0.726 -0.267 -0.350 0.629 -0.184 0.466 RESID 152 (I): 0.205 0.626 2.204 -0.169 0.777 -0.092 RESID 153 (S): 3.992 0.069 0.522 0.479 -0.162 0.479 RESID 154 (L): 0.116 0.198 -0.177 -0.152 2.062 -0.125 RESID 155 (G): 0.253 ----- -0.578 -0.454 ----- 0.157 RESID 156 (L): -1.470 -0.025 -1.110 -0.119 1.002 0.508 RESID 157 (L): 2.691 -0.225 -0.060 0.606 0.554 -0.111 RESID 158 (K): 0.399 0.023 -0.104 1.166 2.904 0.263 RESID 159 (G): -0.857 ----- -1.850 0.572 ----- 0.263 RESID 160 (S): -1.766 0.045 -0.761 -0.543 -0.591 0.048 RESID 161 (I): -0.190 0.295 -1.574 0.057 1.576 0.226 RESID 162 (D): 0.012 0.058 0.312 -0.960 -0.135 0.289 RESID 163 (Q): -0.678 -0.332 -0.388 -0.051 0.244 0.132 RESID 164 (V): -1.363 -0.052 0.056 0.447 0.353 -0.060 RESID 165 (N): -2.382 -0.003 -1.649 -0.609 -0.072 -0.749 RESID 166 (E): 3.562 -0.803 1.000 -0.530 -0.184 -0.320 RESID 167 (L): 0.571 0.054 0.479 -0.002 -0.045 0.128 RESID 168 (V): 7.821 0.048 0.099 0.294 -1.706 0.416 RESID 169 (T): 1.523 -0.327 0.397 0.043 -0.121 -0.206 RESID 170 (I): -0.519 0.001 0.439 0.102 -0.937 0.136 RESID 171 (S): 4.252 -0.071 1.226 -0.604 -1.098 0.126 RESID 172 (W): 3.256 -0.253 -0.791 0.785 -0.658 0.377 RESID 173 (V): 3.421 -0.348 -2.887 -0.473 0.085 -0.737 RESID 174 (Q): 3.512 -0.188 -1.230 -0.075 2.513 -0.972 RESID 175 (P): ----- -0.333 -0.413 -0.807 0.348 ----- DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 165 Average Difference: -0.067 +/- 2.286 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 177 Average Difference: -0.001 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 170 Average Difference: -0.107 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 173 Average Difference: -0.156 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 168 Average Difference: -0.010 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 166 Average Difference: 0.012 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 3.894 0.246 RESID 2 (K): CA 56.090 56.090 58.286 -2.196 RESID 2 (K): CB 32.930 32.930 32.000 0.930 RESID 4 (D): C 176.140 176.140 177.672 -1.532 RESID 4 (D): CA 55.530 55.530 54.347 1.183 RESID 4 (D): CB 41.980 41.980 41.524 0.456 RESID 5 (F): N 122.270 122.270 126.397 -4.127 RESID 5 (F): HA 4.179 4.179 4.170 0.009 RESID 5 (F): C 177.706 177.706 177.404 0.302 RESID 5 (F): CA 61.880 61.880 62.194 -0.314 RESID 5 (F): CB 38.900 38.900 38.904 -0.004 RESID 5 (F): H 7.853 7.853 8.785 -0.932 RESID 6 (N): N 114.920 114.920 116.798 -1.878 RESID 6 (N): HA 4.401 4.401 4.681 -0.280 RESID 6 (N): C 176.990 176.990 177.162 -0.172 RESID 6 (N): CA 56.470 56.470 55.739 0.731 RESID 6 (N): CB 39.223 39.223 38.685 0.537 RESID 6 (N): H 8.051 8.051 8.608 -0.557 RESID 7 (S): N 112.970 112.970 116.256 -3.286 RESID 7 (S): HA 4.435 4.435 4.496 -0.061 RESID 7 (S): C 177.780 177.780 176.446 1.334 RESID 7 (S): CA 61.440 61.440 61.843 -0.403 RESID 7 (S): CB 62.770 62.770 63.477 -0.707 RESID 7 (S): H 8.041 8.041 8.444 -0.403 RESID 8 (F): N 123.560 123.560 124.503 -0.943 RESID 8 (F): HA 4.067 4.067 4.270 -0.203 RESID 8 (F): C 177.959 177.959 177.162 0.797 RESID 8 (F): CA 62.110 62.110 60.493 1.617 RESID 8 (F): CB 38.966 38.966 39.117 -0.151 RESID 8 (F): H 8.364 8.364 8.474 -0.110 RESID 9 (Y): N 122.550 122.550 121.530 1.020 RESID 9 (Y): HA 4.000 4.000 3.852 0.148 RESID 9 (Y): C 176.360 176.360 176.957 -0.597 RESID 9 (Y): CA 62.010 62.010 61.928 0.082 RESID 9 (Y): CB 38.200 38.200 37.757 0.443 RESID 9 (Y): H 8.230 8.230 8.765 -0.535 RESID 10 (Y): N 115.490 115.490 115.213 0.277 RESID 10 (Y): HA 4.106 4.106 3.991 0.115 RESID 10 (Y): C 180.280 180.280 178.044 2.236 RESID 10 (Y): CA 62.520 62.520 61.700 0.820 RESID 10 (Y): CB 37.930 37.930 38.035 -0.105 RESID 10 (Y): H 7.958 7.958 8.061 -0.103 RESID 11 (T): N 115.140 115.140 117.855 -2.715 RESID 11 (T): HA 3.934 3.934 3.698 0.236 RESID 11 (T): CA 66.560 66.560 66.838 -0.278 RESID 11 (T): CB 68.750 68.750 67.799 0.951 RESID 11 (T): H 8.806 8.806 7.461 1.345 RESID 12 (S): N 120.384 120.384 118.139 2.245 RESID 12 (S): HA 3.346 3.346 4.072 -0.726 RESID 12 (S): C 175.891 175.891 176.610 -0.719 RESID 12 (S): CA 62.740 62.740 61.844 0.896 RESID 12 (S): CB 62.580 62.580 63.021 -0.441 RESID 12 (S): H 8.151 8.151 8.049 0.102 RESID 13 (L): N 121.640 121.640 122.103 -0.463 RESID 13 (L): HA 3.801 3.801 3.964 -0.163 RESID 13 (L): C 180.374 180.374 178.779 1.595 RESID 13 (L): CA 58.350 58.350 57.518 0.832 RESID 13 (L): CB 41.410 41.410 41.554 -0.145 RESID 13 (L): H 7.893 7.893 8.086 -0.193 RESID 14 (L): N 120.470 120.470 121.357 -0.887 RESID 14 (L): HA 4.161 4.161 3.907 0.254 RESID 14 (L): C 179.880 179.880 178.324 1.556 RESID 14 (L): CA 58.000 58.000 58.330 -0.330 RESID 14 (L): CB 41.550 41.550 41.036 0.514 RESID 14 (L): H 7.528 7.528 8.399 -0.871 RESID 15 (Y): N 122.257 122.257 119.900 2.357 RESID 15 (Y): HA 4.265 4.265 4.220 0.045 RESID 15 (Y): C 177.033 177.033 178.410 -1.377 RESID 15 (Y): CA 60.730 60.730 61.314 -0.584 RESID 15 (Y): CB 38.100 38.100 38.370 -0.270 RESID 15 (Y): H 8.135 8.135 8.244 -0.109 RESID 16 (L): N 118.440 118.440 118.889 -0.449 RESID 16 (L): HA 3.805 3.805 3.735 0.070 RESID 16 (L): C 179.055 179.055 179.176 -0.121 RESID 16 (L): CA 57.213 57.213 57.594 -0.381 RESID 16 (L): CB 42.065 42.065 41.512 0.553 RESID 16 (L): H 8.452 8.452 7.650 0.802 RESID 17 (S): N 114.450 114.450 114.982 -0.532 RESID 17 (S): HA 4.430 4.430 4.290 0.140 RESID 17 (S): C 175.197 175.197 176.124 -0.927 RESID 17 (S): CA 61.040 61.040 61.319 -0.279 RESID 17 (S): CB 63.460 63.460 63.215 0.245 RESID 17 (S): H 7.848 7.848 8.438 -0.590 RESID 18 (T): N 110.850 110.850 113.917 -3.067 RESID 18 (T): HA 4.452 4.452 4.220 0.232 RESID 18 (T): C 174.439 174.439 174.544 -0.105 RESID 18 (T): CA 61.421 61.421 63.283 -1.862 RESID 18 (T): CB 69.940 69.940 69.044 0.896 RESID 18 (T): H 7.505 7.505 7.908 -0.403 RESID 19 (L): N 123.180 123.180 119.789 3.391 RESID 19 (L): HA 4.160 4.160 4.422 -0.262 RESID 19 (L): C 176.926 176.926 174.208 2.718 RESID 19 (L): CA 55.290 55.290 53.501 1.789 RESID 19 (L): CB 42.448 42.448 45.218 -2.770 RESID 19 (L): H 7.095 7.095 7.432 -0.337 RESID 20 (E): N 125.330 125.330 117.941 7.389 RESID 20 (E): HA 4.608 4.608 4.803 -0.195 RESID 20 (E): C 175.915 175.915 175.019 0.896 RESID 20 (E): CA 54.773 54.773 53.597 1.176 RESID 20 (E): CB 29.590 29.590 31.819 -2.229 RESID 20 (E): H 8.535 8.535 8.346 0.189 RESID 21 (P): HA 4.333 4.333 4.426 -0.093 RESID 21 (P): C 177.196 177.196 178.091 -0.895 RESID 21 (P): CA 64.780 64.780 64.708 0.072 RESID 21 (P): CB 31.850 31.850 32.139 -0.288 RESID 22 (S): N 111.220 111.220 114.888 -3.668 RESID 22 (S): HA 4.398 4.398 4.280 0.118 RESID 22 (S): C 175.056 175.056 175.389 -0.333 RESID 22 (S): CA 58.530 58.530 60.622 -2.092 RESID 22 (S): CB 63.500 63.500 63.092 0.408 RESID 22 (S): H 7.967 7.967 8.633 -0.666 RESID 23 (T): N 117.440 117.440 109.332 8.108 RESID 23 (T): HA 4.279 4.279 4.521 -0.242 RESID 23 (T): C 174.573 174.573 174.413 0.160 RESID 23 (T): CA 62.920 62.920 61.281 1.639 RESID 23 (T): CB 69.260 69.260 70.321 -1.061 RESID 23 (T): H 7.936 7.936 7.717 0.219 RESID 24 (S): N 119.820 119.820 118.792 1.028 RESID 24 (S): HA 4.485 4.485 4.383 0.102 RESID 24 (S): C 174.082 174.082 175.271 -1.189 RESID 24 (S): CA 58.600 58.600 57.768 0.832 RESID 24 (S): CB 63.430 63.430 64.119 -0.689 RESID 24 (S): H 8.438 8.438 7.810 0.628 RESID 25 (I): N 123.140 123.140 118.408 4.732 RESID 25 (I): HA 4.479 4.479 4.064 0.415 RESID 25 (I): C 176.472 176.472 176.027 0.445 RESID 25 (I): CA 61.010 61.010 61.337 -0.327 RESID 25 (I): CB 39.460 39.460 37.959 1.500 RESID 25 (I): H 7.870 7.870 8.145 -0.275 RESID 26 (T): N 118.120 118.120 113.011 5.109 RESID 26 (T): HA 4.394 4.394 4.268 0.126 RESID 26 (T): C 175.540 175.540 175.676 -0.136 RESID 26 (T): CA 61.890 61.890 61.489 0.401 RESID 26 (T): CB 71.320 71.320 69.781 1.539 RESID 26 (T): H 8.649 8.649 8.100 0.549 RESID 27 (L): N 123.130 123.130 122.762 0.368 RESID 27 (L): HA 4.089 4.089 3.966 0.123 RESID 27 (L): C 178.653 178.653 178.399 0.254 RESID 27 (L): CA 58.760 58.760 58.423 0.336 RESID 27 (L): CB 41.180 41.180 41.456 -0.276 RESID 27 (L): H 8.766 8.766 8.614 0.152 RESID 28 (A): N 119.510 119.510 119.533 -0.023 RESID 28 (A): HA 4.263 4.263 4.053 0.210 RESID 28 (A): C 178.218 178.218 179.784 -1.566 RESID 28 (A): CA 55.320 55.320 54.988 0.332 RESID 28 (A): CB 18.120 18.120 18.116 0.004 RESID 28 (A): H 8.546 8.546 8.367 0.179 RESID 29 (E): N 118.210 118.210 117.943 0.267 RESID 29 (E): HA 4.081 4.081 4.171 -0.090 RESID 29 (E): C 179.929 179.929 179.290 0.639 RESID 29 (E): CA 59.300 59.300 58.654 0.646 RESID 29 (E): CB 30.076 30.076 29.572 0.504 RESID 29 (E): H 7.719 7.719 7.672 0.047 RESID 30 (R): N 121.350 121.350 120.715 0.635 RESID 30 (R): HA 3.959 3.959 3.989 -0.030 RESID 30 (R): C 177.538 177.538 178.922 -1.384 RESID 30 (R): CA 60.645 60.645 59.828 0.817 RESID 30 (R): CB 31.000 31.000 30.048 0.952 RESID 30 (R): H 8.410 8.410 8.687 -0.277 RESID 31 (Q): N 117.670 117.670 117.710 -0.040 RESID 31 (Q): HA 3.952 3.952 4.088 -0.136 RESID 31 (Q): C 178.220 178.220 178.772 -0.552 RESID 31 (Q): CA 58.955 58.955 59.279 -0.324 RESID 31 (Q): CB 28.630 28.630 28.539 0.091 RESID 31 (Q): H 8.742 8.742 8.478 0.264 RESID 32 (Q): N 117.910 117.910 118.675 -0.765 RESID 32 (Q): HA 3.987 3.987 4.245 -0.258 RESID 32 (Q): C 177.712 177.712 178.652 -0.940 RESID 32 (Q): CA 58.330 58.330 58.064 0.266 RESID 32 (Q): CB 28.320 28.320 28.236 0.084 RESID 32 (Q): H 7.732 7.732 7.778 -0.046 RESID 33 (L): N 119.680 119.680 121.859 -2.179 RESID 33 (L): HA 4.404 4.404 4.129 0.275 RESID 33 (L): C 178.876 178.876 177.918 0.958 RESID 33 (L): CA 58.050 58.050 57.085 0.965 RESID 33 (L): CB 41.800 41.800 41.390 0.410 RESID 33 (L): H 7.846 7.846 8.175 -0.329 RESID 34 (A): N 121.660 121.660 122.644 -0.984 RESID 34 (A): HA 3.741 3.741 3.941 -0.200 RESID 34 (A): C 180.025 180.025 179.092 0.933 RESID 34 (A): CA 55.670 55.670 55.428 0.242 RESID 34 (A): CB 18.940 18.940 18.116 0.824 RESID 34 (A): H 8.308 8.308 8.632 -0.324 RESID 35 (Y): N 120.860 120.860 119.629 1.231 RESID 35 (Y): HA 3.758 3.758 3.630 0.128 RESID 35 (Y): C 176.384 176.384 176.944 -0.560 RESID 35 (Y): CA 62.020 62.020 61.614 0.406 RESID 35 (Y): CB 38.460 38.460 37.639 0.821 RESID 35 (Y): H 8.457 8.457 8.300 0.157 RESID 36 (D): N 120.570 120.570 119.560 1.010 RESID 36 (D): HA 4.235 4.235 4.005 0.230 RESID 36 (D): C 180.544 180.544 178.546 1.998 RESID 36 (D): CA 57.940 57.940 57.567 0.373 RESID 36 (D): CB 40.470 40.470 40.825 -0.355 RESID 36 (D): H 9.072 9.072 8.406 0.666 RESID 37 (L): N 123.000 123.000 120.043 2.957 RESID 37 (L): HA 4.146 4.146 3.964 0.182 RESID 37 (L): C 178.743 178.743 179.038 -0.295 RESID 37 (L): CA 58.614 58.614 58.385 0.230 RESID 37 (L): CB 42.810 42.810 42.013 0.797 RESID 37 (L): H 9.068 9.068 8.383 0.685 RESID 38 (S): N 116.650 116.650 115.215 1.435 RESID 38 (S): HA 3.680 3.680 3.929 -0.249 RESID 38 (S): C 174.113 174.113 176.423 -2.310 RESID 38 (S): CA 59.430 59.430 62.038 -2.608 RESID 38 (S): CB 63.559 63.559 62.739 0.820 RESID 38 (S): H 7.824 7.824 7.990 -0.166 RESID 39 (I): N 121.198 121.198 122.090 -0.892 RESID 39 (I): HA 3.405 3.405 3.402 0.003 RESID 39 (I): C 176.113 176.113 177.614 -1.501 RESID 39 (I): CA 62.360 62.360 63.573 -1.213 RESID 39 (I): CB 35.348 35.348 36.484 -1.136 RESID 39 (I): H 8.313 8.313 8.360 -0.047 RESID 40 (S): N 115.537 115.537 114.923 0.614 RESID 40 (S): HA 4.534 4.534 4.043 0.491 RESID 40 (S): C 174.881 174.881 175.381 -0.500 RESID 40 (S): CA 62.520 62.520 61.864 0.656 RESID 40 (S): CB 62.670 62.670 62.796 -0.126 RESID 40 (S): H 7.961 7.961 8.235 -0.274 RESID 41 (A): N 123.360 123.360 123.051 0.309 RESID 41 (A): HA 3.592 3.592 3.654 -0.062 RESID 41 (A): C 178.822 178.822 179.282 -0.460 RESID 41 (A): CA 54.122 54.122 53.474 0.648 RESID 41 (A): CB 18.390 18.390 17.948 0.442 RESID 41 (A): H 7.878 7.878 7.325 0.553 RESID 42 (L): N 115.790 115.790 121.272 -5.482 RESID 42 (L): HA 3.576 3.576 3.944 -0.368 RESID 42 (L): C 179.683 179.683 178.748 0.935 RESID 42 (L): CA 58.731 58.731 58.132 0.599 RESID 42 (L): CB 42.210 42.210 42.065 0.145 RESID 42 (L): H 7.737 7.737 8.166 -0.429 RESID 43 (L): N 113.670 113.670 114.107 -0.437 RESID 43 (L): HA 4.007 4.007 4.313 -0.306 RESID 43 (L): C 177.279 177.279 176.858 0.421 RESID 43 (L): CA 54.930 54.930 54.343 0.587 RESID 43 (L): CB 40.820 40.820 40.362 0.458 RESID 43 (L): H 7.798 7.798 8.180 -0.382 RESID 44 (G): N 108.270 108.270 108.608 -0.338 RESID 44 (G): C 177.020 177.020 174.648 2.372 RESID 44 (G): CA 46.890 46.890 44.849 2.042 RESID 44 (G): H 7.984 7.984 7.733 0.251 RESID 45 (D): N 128.400 128.400 126.613 1.787 RESID 45 (D): HA 4.559 4.559 4.458 0.101 RESID 45 (D): C 177.183 177.183 176.765 0.418 RESID 45 (D): CA 55.450 55.450 56.630 -1.181 RESID 45 (D): CB 39.790 39.790 41.173 -1.383 RESID 45 (D): H 9.073 9.073 8.309 0.764 RESID 46 (K): N 117.230 117.230 115.070 2.160 RESID 46 (K): HA 4.945 4.945 4.651 0.294 RESID 46 (K): C 176.544 176.544 175.798 0.746 RESID 46 (K): CA 55.610 55.610 54.734 0.876 RESID 46 (K): CB 33.960 33.960 32.389 1.571 RESID 46 (K): H 8.987 8.987 8.397 0.590 RESID 47 (I): N 121.540 121.540 120.002 1.538 RESID 47 (I): HA 4.097 4.097 4.319 -0.222 RESID 47 (I): C 174.082 174.082 174.163 -0.081 RESID 47 (I): CA 61.080 61.080 60.784 0.296 RESID 47 (I): CB 37.008 37.008 40.480 -3.471 RESID 47 (I): H 6.840 6.840 7.832 -0.992 RESID 48 (Y): N 123.820 123.820 122.226 1.594 RESID 48 (Y): HA 4.309 4.309 4.381 -0.072 RESID 48 (Y): C 173.249 173.249 173.308 -0.059 RESID 48 (Y): CA 57.350 57.350 57.340 0.010 RESID 48 (Y): CB 39.230 39.230 40.926 -1.696 RESID 48 (Y): H 8.511 8.511 8.080 0.431 RESID 49 (N): N 116.100 116.100 118.092 -1.992 RESID 49 (N): HA 4.451 4.451 4.306 0.145 RESID 49 (N): C 175.429 175.429 174.948 0.481 RESID 49 (N): CA 53.077 53.077 50.724 2.353 RESID 49 (N): CB 39.916 39.916 37.975 1.941 RESID 49 (N): H 6.906 6.906 6.989 -0.083 RESID 50 (F): N 124.360 124.360 123.694 0.666 RESID 50 (F): HA 5.011 5.011 4.466 0.545 RESID 50 (F): C 176.190 176.190 176.756 -0.566 RESID 50 (F): CA 55.863 55.863 55.454 0.409 RESID 50 (F): CB 38.482 38.482 37.444 1.038 RESID 50 (F): H 8.980 8.980 7.730 1.250 RESID 51 (G): N 109.740 109.740 108.732 1.008 RESID 51 (G): C 175.758 175.758 175.455 0.303 RESID 51 (G): CA 48.300 48.300 47.165 1.135 RESID 51 (G): H 8.658 8.658 8.309 0.349 RESID 52 (E): N 120.700 120.700 121.487 -0.787 RESID 52 (E): HA 4.082 4.082 4.186 -0.104 RESID 52 (E): C 178.240 178.240 178.997 -0.757 RESID 52 (E): CA 59.210 59.210 58.227 0.983 RESID 52 (E): CB 29.739 29.739 29.535 0.204 RESID 52 (E): H 8.321 8.321 8.212 0.109 RESID 53 (L): N 119.400 119.400 121.831 -2.431 RESID 53 (L): HA 4.158 4.158 4.083 0.075 RESID 53 (L): C 178.344 178.344 178.755 -0.411 RESID 53 (L): CA 57.790 57.790 57.494 0.296 RESID 53 (L): CB 42.840 42.840 41.971 0.869 RESID 53 (L): H 7.694 7.694 7.589 0.105 RESID 54 (L): N 114.230 114.230 114.878 -0.648 RESID 54 (L): HA 3.923 3.923 4.289 -0.366 RESID 54 (L): C 178.643 178.643 177.665 0.978 RESID 54 (L): CA 57.730 57.730 56.444 1.286 RESID 54 (L): CB 41.850 41.850 41.748 0.102 RESID 54 (L): H 8.369 8.369 8.429 -0.060 RESID 55 (H): N 113.420 113.420 114.708 -1.288 RESID 55 (H): HA 4.707 4.707 4.770 -0.063 RESID 55 (H): C 173.981 173.981 174.753 -0.772 RESID 55 (H): CA 55.520 55.520 55.673 -0.153 RESID 55 (H): CB 29.280 29.280 31.619 -2.339 RESID 55 (H): H 7.569 7.569 7.703 -0.134 RESID 56 (H): N 126.050 126.050 121.944 4.106 RESID 56 (H): HA 4.481 4.481 4.624 -0.143 RESID 56 (H): C 176.705 176.705 174.822 1.883 RESID 56 (H): CA 57.350 57.350 55.017 2.333 RESID 56 (H): CB 31.720 31.720 31.119 0.601 RESID 56 (H): H 8.068 8.068 7.966 0.102 RESID 57 (P): HA 4.377 4.377 4.197 0.180 RESID 57 (P): C 179.790 179.790 178.497 1.293 RESID 57 (P): CA 65.440 65.440 65.316 0.124 RESID 57 (P): CB 32.430 32.430 31.741 0.689 RESID 58 (I): N 124.900 124.900 118.142 6.758 RESID 58 (I): HA 4.270 4.270 3.762 0.508 RESID 58 (I): C 177.782 177.782 176.488 1.294 RESID 58 (I): CA 62.530 62.530 63.752 -1.222 RESID 58 (I): CB 38.270 38.270 37.681 0.589 RESID 58 (I): H 11.871 11.871 7.776 4.095 RESID 59 (M): N 120.230 120.230 115.314 4.916 RESID 59 (M): HA 4.431 4.431 4.665 -0.234 RESID 59 (M): C 178.757 178.757 177.634 1.123 RESID 59 (M): CA 55.720 55.720 56.951 -1.231 RESID 59 (M): CB 30.980 30.980 32.382 -1.401 RESID 59 (M): H 8.152 8.152 7.993 0.159 RESID 60 (E): N 119.080 119.080 121.860 -2.780 RESID 60 (E): HA 4.008 4.008 3.951 0.057 RESID 60 (E): C 178.242 178.242 177.889 0.353 RESID 60 (E): CA 58.520 58.520 58.658 -0.138 RESID 60 (E): CB 29.547 29.547 29.352 0.195 RESID 60 (E): H 7.889 7.889 7.899 -0.010 RESID 61 (T): N 106.740 106.740 111.189 -4.449 RESID 61 (T): HA 4.120 4.120 4.194 -0.074 RESID 61 (T): C 176.056 176.056 175.658 0.398 RESID 61 (T): CA 64.520 64.520 64.021 0.499 RESID 61 (T): CB 69.420 69.420 69.460 -0.040 RESID 61 (T): H 7.558 7.558 7.689 -0.131 RESID 62 (I): N 113.140 113.140 113.455 -0.315 RESID 62 (I): HA 4.587 4.587 4.594 -0.007 RESID 62 (I): C 176.843 176.843 175.537 1.306 RESID 62 (I): CA 61.790 61.790 60.751 1.039 RESID 62 (I): CB 40.370 40.370 40.390 -0.020 RESID 62 (I): H 7.235 7.235 7.540 -0.305 RESID 63 (V): N 122.110 122.110 119.171 2.939 RESID 63 (V): HA 3.346 3.346 3.486 -0.140 RESID 63 (V): C 175.165 175.165 175.912 -0.747 RESID 63 (V): CA 64.440 64.440 63.000 1.440 RESID 63 (V): CB 31.199 31.199 30.526 0.673 RESID 63 (V): H 7.436 7.436 7.573 -0.137 RESID 64 (N): N 116.810 116.810 121.862 -5.052 RESID 64 (N): HA 4.781 4.781 4.324 0.457 RESID 64 (N): C 174.101 174.101 173.952 0.149 RESID 64 (N): CA 52.900 52.900 55.000 -2.100 RESID 64 (N): CB 38.779 38.779 37.639 1.140 RESID 64 (N): H 8.352 8.352 9.200 -0.848 RESID 65 (D): N 120.930 120.930 118.373 2.557 RESID 65 (D): HA 4.880 4.880 4.904 -0.024 RESID 65 (D): C 177.534 177.534 176.326 1.208 RESID 65 (D): CA 53.170 53.170 52.700 0.469 RESID 65 (D): CB 43.100 43.100 43.543 -0.443 RESID 65 (D): H 7.453 7.453 7.785 -0.332 RESID 66 (S): HA 4.356 4.356 4.175 0.181 RESID 66 (S): C 176.310 176.310 175.426 0.884 RESID 66 (S): CA 61.350 61.350 60.649 0.701 RESID 66 (S): CB 63.120 63.120 63.019 0.101 RESID 66 (S): H 7.010 7.010 8.875 -1.865 RESID 67 (N): N 120.050 120.050 118.542 1.508 RESID 67 (N): HA 4.605 4.605 4.368 0.237 RESID 67 (N): C 176.107 176.107 175.530 0.577 RESID 67 (N): CA 55.570 55.570 55.635 -0.065 RESID 67 (N): CB 38.600 38.600 38.917 -0.317 RESID 67 (N): H 9.014 9.014 8.190 0.824 RESID 68 (Y): N 114.840 114.840 112.491 2.349 RESID 68 (Y): HA 4.519 4.519 4.145 0.374 RESID 68 (Y): C 175.709 175.709 175.820 -0.111 RESID 68 (Y): CA 57.610 57.610 56.309 1.301 RESID 68 (Y): CB 39.750 39.750 38.538 1.212 RESID 68 (Y): H 8.276 8.276 7.521 0.755 RESID 69 (D): N 122.810 122.810 122.471 0.339 RESID 69 (D): HA 4.452 4.452 4.361 0.091 RESID 69 (D): C 178.371 178.371 177.633 0.738 RESID 69 (D): CA 58.630 58.630 58.738 -0.108 RESID 69 (D): CB 40.630 40.630 41.141 -0.511 RESID 69 (D): H 7.806 7.806 8.696 -0.890 RESID 70 (W): N 117.270 117.270 117.220 0.050 RESID 70 (W): HA 4.164 4.164 4.521 -0.357 RESID 70 (W): C 176.090 176.090 177.426 -1.336 RESID 70 (W): CA 58.530 58.530 58.923 -0.393 RESID 70 (W): CB 27.550 27.550 28.632 -1.082 RESID 70 (W): H 8.172 8.172 7.767 0.405 RESID 71 (L): N 125.263 125.263 121.815 3.448 RESID 71 (L): HA 3.240 3.240 3.655 -0.415 RESID 71 (L): C 178.306 178.306 178.318 -0.012 RESID 71 (L): CA 57.610 57.610 56.949 0.661 RESID 71 (L): CB 41.190 41.190 40.941 0.249 RESID 71 (L): H 6.251 6.251 6.645 -0.394 RESID 72 (F): N 117.630 117.630 120.095 -2.465 RESID 72 (F): HA 3.813 3.813 3.967 -0.154 RESID 72 (F): C 178.797 178.797 177.363 1.434 RESID 72 (F): CA 62.571 62.571 61.622 0.949 RESID 72 (F): CB 38.810 38.810 38.904 -0.094 RESID 72 (F): H 6.996 6.996 8.095 -1.099 RESID 73 (Q): N 117.950 117.950 118.209 -0.259 RESID 73 (Q): HA 4.066 4.066 3.771 0.295 RESID 73 (Q): C 179.341 179.341 178.356 0.985 RESID 73 (Q): CA 59.090 59.090 58.805 0.285 RESID 73 (Q): CB 28.250 28.250 28.684 -0.434 RESID 73 (Q): H 8.415 8.415 8.263 0.152 RESID 74 (L): N 122.275 122.275 122.516 -0.241 RESID 74 (L): HA 4.070 4.070 4.110 -0.040 RESID 74 (L): C 177.889 177.889 178.362 -0.473 RESID 74 (L): CA 58.570 58.570 57.660 0.910 RESID 74 (L): CB 42.180 42.180 41.815 0.365 RESID 74 (L): H 8.365 8.365 8.081 0.284 RESID 75 (L): N 118.123 118.123 119.808 -1.685 RESID 75 (L): HA 3.727 3.727 3.955 -0.228 RESID 75 (L): C 180.172 180.172 179.261 0.911 RESID 75 (L): CA 58.453 58.453 58.653 -0.200 RESID 75 (L): CB 42.340 42.340 41.206 1.134 RESID 75 (L): H 8.210 8.210 8.792 -0.582 RESID 76 (N): N 117.960 117.960 117.798 0.162 RESID 76 (N): HA 4.375 4.375 4.271 0.104 RESID 76 (N): C 176.582 176.582 177.132 -0.550 RESID 76 (N): CA 56.960 56.960 56.253 0.707 RESID 76 (N): CB 38.950 38.950 37.914 1.036 RESID 76 (N): H 8.363 8.363 8.278 0.085 RESID 77 (A): N 121.740 121.740 122.239 -0.499 RESID 77 (A): HA 4.167 4.167 4.065 0.102 RESID 77 (A): C 179.988 179.988 180.085 -0.097 RESID 77 (A): CA 55.560 55.560 55.020 0.540 RESID 77 (A): CB 17.330 17.330 18.429 -1.099 RESID 77 (A): H 8.385 8.385 8.213 0.172 RESID 78 (L): N 116.550 116.550 117.690 -1.140 RESID 78 (L): HA 3.653 3.653 4.057 -0.404 RESID 78 (L): C 177.576 177.576 179.306 -1.730 RESID 78 (L): CA 58.984 58.984 58.143 0.841 RESID 78 (L): CB 42.010 42.010 41.964 0.046 RESID 78 (L): H 7.965 7.965 8.163 -0.198 RESID 79 (T): N 113.220 113.220 114.833 -1.613 RESID 79 (T): HA 3.807 3.807 3.817 -0.010 RESID 79 (T): C 176.163 176.163 176.073 0.090 RESID 79 (T): CA 66.980 66.980 66.175 0.805 RESID 79 (T): CB 69.240 69.240 69.264 -0.024 RESID 79 (T): H 7.565 7.565 7.720 -0.155 RESID 80 (V): N 110.800 110.800 115.020 -4.220 RESID 80 (V): HA 4.509 4.509 4.181 0.328 RESID 80 (V): C 176.751 176.751 176.880 -0.129 RESID 80 (V): CA 60.890 60.890 62.373 -1.483 RESID 80 (V): CB 32.005 32.005 32.114 -0.109 RESID 80 (V): H 7.792 7.792 7.742 0.050 RESID 81 (G): N 112.910 112.910 109.680 3.230 RESID 81 (G): C 173.874 173.874 174.043 -0.169 RESID 81 (G): CA 47.280 47.280 45.421 1.859 RESID 81 (G): H 7.506 7.506 7.738 -0.232 RESID 82 (D): N 119.112 119.112 121.691 -2.579 RESID 82 (D): HA 4.840 4.840 4.794 0.046 RESID 82 (D): C 175.706 175.706 176.687 -0.981 RESID 82 (D): CA 51.920 51.920 51.411 0.509 RESID 82 (D): CB 39.950 39.950 40.781 -0.830 RESID 82 (D): H 8.254 8.254 7.879 0.375 RESID 83 (F): N 123.870 123.870 123.747 0.123 RESID 83 (F): HA 3.828 3.828 4.277 -0.449 RESID 83 (F): C 177.950 177.950 176.922 1.028 RESID 83 (F): CA 62.570 62.570 60.613 1.957 RESID 83 (F): CB 39.120 39.120 38.424 0.696 RESID 83 (F): H 8.025 8.025 8.188 -0.163 RESID 84 (D): N 119.583 119.583 120.784 -1.201 RESID 84 (D): HA 4.522 4.522 4.467 0.055 RESID 84 (D): C 179.005 179.005 178.607 0.398 RESID 84 (D): CA 57.660 57.660 57.435 0.225 RESID 84 (D): CB 40.560 40.560 40.777 -0.217 RESID 84 (D): H 8.464 8.464 7.601 0.863 RESID 85 (K): N 122.200 122.200 119.646 2.554 RESID 85 (K): HA 4.092 4.092 4.126 -0.034 RESID 85 (K): C 178.580 178.580 179.134 -0.554 RESID 85 (K): CA 58.250 58.250 58.337 -0.087 RESID 85 (K): CB 32.310 32.310 32.140 0.170 RESID 85 (K): H 8.009 8.009 8.322 -0.313 RESID 86 (F): N 118.590 118.590 121.816 -3.226 RESID 86 (F): HA 3.836 3.836 4.070 -0.234 RESID 86 (F): C 175.649 175.649 176.572 -0.923 RESID 86 (F): CA 62.410 62.410 61.809 0.601 RESID 86 (F): CB 40.080 40.080 38.852 1.228 RESID 86 (F): H 8.331 8.331 8.803 -0.472 RESID 87 (D): N 117.790 117.790 119.220 -1.430 RESID 87 (D): HA 4.198 4.198 3.987 0.211 RESID 87 (D): C 178.542 178.542 178.530 0.012 RESID 87 (D): CA 57.840 57.840 57.599 0.241 RESID 87 (D): CB 41.890 41.890 40.631 1.259 RESID 87 (D): H 8.560 8.560 8.650 -0.090 RESID 88 (S): N 112.940 112.940 114.930 -1.990 RESID 88 (S): HA 4.153 4.153 4.259 -0.106 RESID 88 (S): C 176.823 176.823 175.750 1.073 RESID 88 (S): CA 61.590 61.590 61.716 -0.126 RESID 88 (S): CB 63.085 63.085 63.298 -0.213 RESID 88 (S): H 7.757 7.757 8.147 -0.390 RESID 89 (L): N 121.710 121.710 119.947 1.763 RESID 89 (L): HA 4.168 4.168 4.268 -0.100 RESID 89 (L): C 180.006 180.006 177.918 2.088 RESID 89 (L): CA 57.830 57.830 57.204 0.626 RESID 89 (L): CB 43.380 43.380 42.629 0.751 RESID 89 (L): H 8.173 8.173 7.309 0.864 RESID 90 (I): N 119.830 119.830 120.729 -0.899 RESID 90 (I): HA 3.545 3.545 3.463 0.082 RESID 90 (I): C 177.083 177.083 178.566 -1.483 RESID 90 (I): CA 62.910 62.910 64.647 -1.736 RESID 90 (I): CB 36.080 36.080 36.499 -0.419 RESID 90 (I): H 8.424 8.424 8.501 -0.077 RESID 91 (K): N 117.980 117.980 117.534 0.446 RESID 91 (K): HA 3.901 3.901 3.955 -0.054 RESID 91 (K): C 178.803 178.803 177.892 0.911 RESID 91 (K): CA 59.510 59.510 59.099 0.411 RESID 91 (K): CB 32.760 32.760 32.292 0.467 RESID 91 (K): H 7.569 7.569 8.251 -0.682 RESID 92 (V): N 115.450 115.450 117.675 -2.225 RESID 92 (V): HA 3.928 3.928 4.039 -0.111 RESID 92 (V): C 177.767 177.767 177.545 0.222 RESID 92 (V): CA 64.550 64.550 64.762 -0.212 RESID 92 (V): CB 32.790 32.790 32.647 0.143 RESID 92 (V): H 7.432 7.432 7.737 -0.305 RESID 93 (Q): N 117.250 117.250 119.594 -2.344 RESID 93 (Q): HA 3.997 3.997 3.926 0.071 RESID 93 (Q): C 178.756 178.756 178.907 -0.151 RESID 93 (Q): CA 57.560 57.560 58.019 -0.459 RESID 93 (Q): CB 28.670 28.670 28.279 0.391 RESID 93 (Q): H 8.127 8.127 8.637 -0.510 RESID 94 (I): N 118.013 118.013 119.916 -1.903 RESID 94 (I): HA 3.640 3.640 3.769 -0.129 RESID 94 (I): C 176.252 176.252 178.772 -2.520 RESID 94 (I): CA 64.980 64.980 63.539 1.441 RESID 94 (I): CB 37.130 37.130 36.857 0.273 RESID 94 (I): H 8.390 8.390 7.523 0.867 RESID 95 (S): N 112.220 112.220 116.911 -4.691 RESID 95 (S): HA 4.158 4.158 4.137 0.021 RESID 95 (S): C 174.893 174.893 175.863 -0.970 RESID 95 (S): CA 59.890 59.890 60.934 -1.044 RESID 95 (S): CB 63.170 63.170 63.035 0.135 RESID 95 (S): H 7.227 7.227 8.217 -0.990 RESID 96 (K): N 119.000 119.000 118.408 0.592 RESID 96 (K): HA 4.325 4.325 4.205 0.120 RESID 96 (K): C 175.903 175.903 175.902 0.001 RESID 96 (K): CA 56.600 56.600 56.823 -0.223 RESID 96 (K): CB 33.940 33.940 33.112 0.828 RESID 96 (K): H 7.250 7.250 7.890 -0.640 RESID 97 (I): N 120.530 120.530 120.497 0.033 RESID 97 (I): HA 4.599 4.599 4.550 0.049 RESID 97 (I): C 173.784 173.784 174.188 -0.404 RESID 97 (I): CA 57.412 57.412 57.965 -0.553 RESID 97 (I): CB 37.560 37.560 40.473 -2.913 RESID 97 (I): H 7.713 7.713 7.334 0.379 RESID 98 (P): HA 4.293 4.293 4.296 -0.003 RESID 98 (P): C 178.885 178.885 178.333 0.552 RESID 98 (P): CA 66.320 66.320 65.768 0.552 RESID 98 (P): CB 32.270 32.270 32.128 0.142 RESID 99 (I): N 115.600 115.600 119.063 -3.463 RESID 99 (I): HA 4.292 4.292 3.898 0.394 RESID 99 (I): C 177.025 177.025 177.654 -0.629 RESID 99 (I): CA 63.780 63.780 64.752 -0.972 RESID 99 (I): CB 38.080 38.080 37.964 0.116 RESID 99 (I): H 8.552 8.552 7.904 0.648 RESID 100 (L): N 119.430 119.430 120.598 -1.168 RESID 100 (L): HA 4.223 4.223 4.102 0.121 RESID 100 (L): C 178.223 178.223 178.936 -0.713 RESID 100 (L): CA 57.110 57.110 57.735 -0.625 RESID 100 (L): CB 42.220 42.220 41.373 0.847 RESID 100 (L): H 7.404 7.404 7.682 -0.278 RESID 101 (A): N 121.390 121.390 120.587 0.803 RESID 101 (A): HA 3.917 3.917 4.039 -0.122 RESID 101 (A): C 181.827 181.827 180.085 1.742 RESID 101 (A): CA 55.410 55.410 54.699 0.711 RESID 101 (A): CB 17.950 17.950 18.473 -0.523 RESID 101 (A): H 7.839 7.839 8.037 -0.198 RESID 102 (Q): N 115.470 115.470 116.695 -1.225 RESID 102 (Q): HA 4.077 4.077 4.047 0.030 RESID 102 (Q): C 176.572 176.572 176.719 -0.147 RESID 102 (Q): CA 57.580 57.580 57.893 -0.313 RESID 102 (Q): CB 28.630 28.630 29.053 -0.423 RESID 102 (Q): H 8.276 8.276 7.678 0.598 RESID 103 (H): N 115.980 115.980 114.509 1.471 RESID 103 (H): HA 5.124 5.124 4.927 0.197 RESID 103 (H): C 175.326 175.326 175.039 0.287 RESID 103 (H): CA 56.350 56.350 54.897 1.453 RESID 103 (H): CB 30.990 30.990 29.246 1.744 RESID 103 (H): H 7.450 7.450 7.533 -0.083 RESID 104 (E): N 122.920 122.920 122.011 0.909 RESID 104 (E): HA 3.813 3.813 3.987 -0.174 RESID 104 (E): C 177.960 177.960 178.059 -0.099 RESID 104 (E): CA 61.510 61.510 61.182 0.328 RESID 104 (E): CB 29.500 29.500 29.661 -0.161 RESID 104 (E): H 7.332 7.332 7.747 -0.415 RESID 105 (S): N 113.180 113.180 115.160 -1.980 RESID 105 (S): HA 4.234 4.234 4.317 -0.083 RESID 105 (S): C 177.512 177.512 176.863 0.649 RESID 105 (S): CA 62.100 62.100 61.079 1.021 RESID 105 (S): CB 62.100 62.100 62.847 -0.747 RESID 105 (S): H 8.931 8.931 8.725 0.206 RESID 106 (F): N 123.770 123.770 122.089 1.681 RESID 106 (F): HA 4.427 4.427 4.352 0.075 RESID 106 (F): C 178.007 178.007 177.830 0.177 RESID 106 (F): CA 61.390 61.390 61.681 -0.291 RESID 106 (F): CB 39.130 39.130 38.757 0.373 RESID 106 (F): H 8.040 8.040 7.676 0.364 RESID 107 (L): N 121.397 121.397 119.986 1.411 RESID 107 (L): HA 4.006 4.006 4.059 -0.053 RESID 107 (L): C 178.165 178.165 179.057 -0.892 RESID 107 (L): CA 58.280 58.280 58.164 0.116 RESID 107 (L): CB 42.169 42.169 41.497 0.672 RESID 107 (L): H 8.481 8.481 8.988 -0.507 RESID 108 (R): N 117.450 117.450 119.828 -2.378 RESID 108 (R): HA 4.139 4.139 4.002 0.137 RESID 108 (R): C 178.343 178.343 178.338 0.005 RESID 108 (R): CA 59.580 59.580 60.286 -0.706 RESID 108 (R): CB 29.170 29.170 30.245 -1.075 RESID 108 (R): H 8.480 8.480 8.671 -0.191 RESID 109 (Q): N 119.098 119.098 118.593 0.505 RESID 109 (Q): HA 4.075 4.075 4.060 0.015 RESID 109 (Q): CA 59.295 59.295 59.045 0.250 RESID 109 (Q): CB 29.508 29.508 28.588 0.919 RESID 109 (Q): H 7.886 7.886 8.095 -0.209 RESID 110 (K): N 121.110 121.110 120.811 0.299 RESID 110 (K): HA 3.988 3.988 4.103 -0.115 RESID 110 (K): C 178.368 178.368 178.966 -0.598 RESID 110 (K): CA 61.550 61.550 58.732 2.818 RESID 110 (K): CB 30.260 30.260 32.154 -1.894 RESID 110 (K): H 8.356 8.356 8.202 0.154 RESID 111 (I): N 116.870 116.870 120.482 -3.612 RESID 111 (I): HA 3.898 3.898 3.775 0.123 RESID 111 (I): C 178.036 178.036 177.321 0.715 RESID 111 (I): CA 65.101 65.101 64.580 0.521 RESID 111 (I): CB 36.915 36.915 37.645 -0.730 RESID 111 (I): H 7.848 7.848 8.597 -0.749 RESID 112 (C): N 123.990 123.990 118.482 5.508 RESID 112 (C): HA 4.081 4.081 4.042 0.039 RESID 112 (C): C 176.276 176.276 176.810 -0.534 RESID 112 (C): CA 65.400 65.400 63.694 1.706 RESID 112 (C): CB 27.370 27.370 27.486 -0.116 RESID 112 (C): H 7.473 7.473 7.495 -0.022 RESID 113 (L): N 120.218 120.218 121.284 -1.066 RESID 113 (L): HA 3.843 3.843 3.693 0.150 RESID 113 (L): C 178.584 178.584 178.885 -0.301 RESID 113 (L): CA 58.520 58.520 58.488 0.032 RESID 113 (L): CB 42.550 42.550 41.701 0.849 RESID 113 (L): H 8.443 8.443 8.569 -0.126 RESID 114 (M): N 116.910 116.910 116.833 0.077 RESID 114 (M): HA 3.952 3.952 3.960 -0.008 RESID 114 (M): C 178.724 178.724 178.552 0.172 RESID 114 (M): CA 60.070 60.070 59.672 0.398 RESID 114 (M): CB 32.910 32.910 32.170 0.740 RESID 114 (M): H 8.840 8.840 8.603 0.237 RESID 115 (T): N 115.670 115.670 116.912 -1.242 RESID 115 (T): HA 4.083 4.083 3.979 0.104 RESID 115 (T): C 177.434 177.434 176.443 0.991 RESID 115 (T): CA 66.740 66.740 67.547 -0.807 RESID 115 (T): CB 68.630 68.630 68.410 0.220 RESID 115 (T): H 8.095 8.095 8.318 -0.223 RESID 116 (L): N 125.420 125.420 123.354 2.066 RESID 116 (L): HA 3.855 3.855 4.003 -0.148 RESID 116 (L): C 176.903 176.903 177.905 -1.002 RESID 116 (L): CA 58.936 58.936 58.019 0.917 RESID 116 (L): CB 41.676 41.676 41.169 0.507 RESID 116 (L): H 8.164 8.164 7.460 0.704 RESID 117 (I): N 114.740 114.740 119.500 -4.760 RESID 117 (I): HA 3.619 3.619 3.382 0.237 RESID 117 (I): C 177.806 177.806 177.846 -0.040 RESID 117 (I): CA 64.590 64.590 65.616 -1.026 RESID 117 (I): CB 36.360 36.360 37.110 -0.750 RESID 117 (I): H 8.032 8.032 8.191 -0.159 RESID 118 (E): N 121.200 121.200 120.839 0.361 RESID 118 (E): HA 4.200 4.200 4.104 0.096 RESID 118 (E): C 178.314 178.314 178.785 -0.471 RESID 118 (E): CA 59.980 59.980 59.975 0.005 RESID 118 (E): CB 29.380 29.380 29.210 0.170 RESID 118 (E): H 8.176 8.176 8.720 -0.544 RESID 119 (T): N 114.460 114.460 117.782 -3.322 RESID 119 (T): HA 3.917 3.917 3.932 -0.015 RESID 119 (T): C 175.551 175.551 176.895 -1.344 RESID 119 (T): CA 67.470 67.470 67.096 0.374 RESID 119 (T): CB 69.110 69.110 68.672 0.438 RESID 119 (T): H 8.008 8.008 7.936 0.072 RESID 120 (V): N 118.050 118.050 121.710 -3.660 RESID 120 (V): HA 3.620 3.620 3.552 0.068 RESID 120 (V): C 178.213 178.213 177.714 0.499 RESID 120 (V): CA 66.020 66.020 66.576 -0.556 RESID 120 (V): CB 31.830 31.830 31.590 0.240 RESID 120 (V): H 7.800 7.800 8.120 -0.320 RESID 121 (F): N 118.360 118.360 121.172 -2.812 RESID 121 (F): HA 4.220 4.220 4.160 0.060 RESID 121 (F): C 178.739 178.739 177.979 0.760 RESID 121 (F): CA 61.540 61.540 61.669 -0.129 RESID 121 (F): CB 40.130 40.130 39.242 0.888 RESID 121 (F): H 8.370 8.370 8.315 0.055 RESID 122 (V): N 118.710 118.710 119.844 -1.134 RESID 122 (V): HA 3.625 3.625 3.531 0.094 RESID 122 (V): C 178.247 178.247 177.344 0.903 RESID 122 (V): CA 65.850 65.850 65.618 0.231 RESID 122 (V): CB 31.881 31.881 31.973 -0.092 RESID 122 (V): H 8.959 8.959 8.703 0.256 RESID 123 (K): N 115.960 115.960 116.301 -0.341 RESID 123 (K): HA 4.316 4.316 4.327 -0.011 RESID 123 (K): C 176.148 176.148 175.610 0.538 RESID 123 (K): CA 56.530 56.530 55.545 0.985 RESID 123 (K): CB 32.030 32.030 32.258 -0.228 RESID 123 (K): H 7.688 7.688 8.063 -0.375 RESID 124 (N): N 117.440 117.440 117.496 -0.056 RESID 124 (N): HA 4.344 4.344 4.274 0.070 RESID 124 (N): C 174.205 174.205 175.073 -0.868 RESID 124 (N): CA 53.920 53.920 53.795 0.125 RESID 124 (N): CB 37.070 37.070 37.338 -0.268 RESID 124 (N): H 7.560 7.560 7.528 0.032 RESID 125 (I): N 116.780 116.780 117.501 -0.721 RESID 125 (I): HA 4.110 4.110 3.906 0.204 RESID 125 (I): C 175.909 175.909 175.926 -0.017 RESID 125 (I): CA 61.570 61.570 62.005 -0.435 RESID 125 (I): CB 39.970 39.970 37.953 2.017 RESID 125 (I): H 7.658 7.658 7.977 -0.319 RESID 126 (R): N 122.400 122.400 121.845 0.555 RESID 126 (R): HA 4.631 4.631 4.622 0.009 RESID 126 (R): C 175.296 175.296 175.784 -0.488 RESID 126 (R): CA 55.210 55.210 55.597 -0.387 RESID 126 (R): CB 31.217 31.217 32.159 -0.942 RESID 126 (R): H 8.658 8.658 8.510 0.148 RESID 127 (M): N 119.870 119.870 119.326 0.544 RESID 127 (M): HA 5.412 5.412 5.236 0.176 RESID 127 (M): C 174.169 174.169 173.880 0.289 RESID 127 (M): CA 55.130 55.130 54.547 0.583 RESID 127 (M): CB 35.300 35.300 35.868 -0.568 RESID 127 (M): H 7.487 7.487 7.687 -0.200 RESID 128 (L): N 124.940 124.940 123.168 1.772 RESID 128 (L): HA 4.890 4.890 4.950 -0.060 RESID 128 (L): C 174.857 174.857 174.652 0.205 RESID 128 (L): CA 54.170 54.170 53.812 0.357 RESID 128 (L): CB 46.090 46.090 47.085 -0.995 RESID 128 (L): H 8.961 8.961 8.779 0.182 RESID 129 (S): N 119.080 119.080 114.119 4.961 RESID 129 (S): HA 5.503 5.503 5.186 0.317 RESID 129 (S): C 176.225 176.225 175.750 0.475 RESID 129 (S): CA 56.630 56.630 55.839 0.791 RESID 129 (S): CB 66.030 66.030 65.019 1.012 RESID 129 (S): H 9.512 9.512 8.222 1.290 RESID 130 (F): N 120.530 120.530 124.511 -3.981 RESID 130 (F): HA 4.440 4.440 4.150 0.290 RESID 130 (F): C 179.046 179.046 177.189 1.857 RESID 130 (F): CA 58.730 58.730 60.058 -1.328 RESID 130 (F): CB 36.520 36.520 38.414 -1.895 RESID 130 (F): H 8.712 8.712 9.435 -0.723 RESID 131 (E): N 121.180 121.180 118.314 2.866 RESID 131 (E): HA 4.025 4.025 3.882 0.143 RESID 131 (E): C 178.039 178.039 178.224 -0.185 RESID 131 (E): CA 59.870 59.870 59.726 0.144 RESID 131 (E): CB 29.470 29.470 28.946 0.524 RESID 131 (E): H 8.961 8.961 8.435 0.526 RESID 132 (D): N 120.930 120.930 120.946 -0.016 RESID 132 (D): HA 4.397 4.397 4.441 -0.044 RESID 132 (D): C 180.369 180.369 178.575 1.794 RESID 132 (D): CA 57.690 57.690 56.866 0.824 RESID 132 (D): CB 40.740 40.740 41.087 -0.347 RESID 132 (D): H 8.369 8.369 7.628 0.741 RESID 133 (I): N 120.360 120.360 120.437 -0.077 RESID 133 (I): HA 3.509 3.509 3.530 -0.021 RESID 133 (I): C 178.895 178.895 178.255 0.640 RESID 133 (I): CA 66.280 66.280 65.327 0.953 RESID 133 (I): CB 37.530 37.530 37.717 -0.187 RESID 133 (I): H 8.062 8.062 7.890 0.172 RESID 134 (S): N 120.050 120.050 117.808 2.242 RESID 134 (S): HA 4.074 4.074 4.199 -0.125 RESID 134 (S): C 176.934 176.934 176.542 0.392 RESID 134 (S): CA 61.240 61.240 62.209 -0.969 RESID 134 (S): CB 63.400 63.400 63.008 0.392 RESID 134 (S): H 8.823 8.823 8.524 0.299 RESID 135 (K): N 119.060 119.060 121.183 -2.123 RESID 135 (K): HA 3.930 3.930 3.984 -0.054 RESID 135 (K): C 178.986 178.986 178.278 0.708 RESID 135 (K): CA 59.270 59.270 58.932 0.338 RESID 135 (K): CB 32.470 32.470 32.251 0.219 RESID 135 (K): H 8.258 8.258 8.108 0.150 RESID 136 (A): N 118.350 118.350 118.934 -0.584 RESID 136 (A): HA 4.202 4.202 4.163 0.039 RESID 136 (A): C 178.653 178.653 176.740 1.913 RESID 136 (A): CA 54.480 54.480 53.515 0.965 RESID 136 (A): CB 18.841 18.841 19.042 -0.201 RESID 136 (A): H 7.538 7.538 7.832 -0.294 RESID 137 (T): N 101.770 101.770 107.551 -5.781 RESID 137 (T): HA 4.274 4.274 4.250 0.024 RESID 137 (T): C 172.932 172.932 174.671 -1.739 RESID 137 (T): CA 61.990 61.990 62.117 -0.127 RESID 137 (T): CB 71.200 71.200 71.302 -0.102 RESID 137 (T): H 7.777 7.777 7.122 0.655 RESID 138 (H): N 113.660 113.660 116.254 -2.594 RESID 138 (H): HA 3.959 3.959 4.125 -0.166 RESID 138 (H): C 173.700 173.700 173.953 -0.253 RESID 138 (H): CA 56.330 56.330 58.021 -1.691 RESID 138 (H): CB 25.410 25.410 26.214 -0.804 RESID 138 (H): H 7.567 7.567 8.200 -0.633 RESID 139 (L): N 120.070 120.070 121.427 -1.357 RESID 139 (L): HA 4.843 4.843 4.643 0.200 RESID 139 (L): C 174.376 174.376 175.739 -1.363 RESID 139 (L): CA 51.870 51.870 52.495 -0.625 RESID 139 (L): CB 44.750 44.750 42.096 2.654 RESID 139 (L): H 7.513 7.513 7.310 0.203 RESID 140 (P): HA 4.391 4.391 4.506 -0.115 RESID 140 (P): C 177.985 177.985 177.388 0.597 RESID 140 (P): CA 62.390 62.390 62.452 -0.062 RESID 140 (P): CB 32.070 32.070 32.533 -0.463 RESID 141 (K): N 123.930 123.930 121.210 2.720 RESID 141 (K): HA 3.819 3.819 3.951 -0.132 RESID 141 (K): C 178.083 178.083 178.108 -0.025 RESID 141 (K): CA 60.830 60.830 59.591 1.239 RESID 141 (K): CB 31.890 31.890 32.428 -0.539 RESID 141 (K): H 8.950 8.950 8.589 0.361 RESID 142 (D): N 114.510 114.510 115.113 -0.603 RESID 142 (D): HA 4.495 4.495 4.582 -0.087 RESID 142 (D): C 176.656 176.656 176.770 -0.114 RESID 142 (D): CA 55.590 55.590 55.655 -0.065 RESID 142 (D): CB 39.740 39.740 40.794 -1.054 RESID 142 (D): H 8.491 8.491 8.246 0.245 RESID 143 (N): N 116.400 116.400 115.668 0.732 RESID 143 (N): HA 5.066 5.066 4.902 0.164 RESID 143 (N): C 175.954 175.954 176.336 -0.382 RESID 143 (N): CA 53.220 53.220 53.335 -0.115 RESID 143 (N): CB 40.950 40.950 39.991 0.959 RESID 143 (N): H 8.191 8.191 7.941 0.251 RESID 144 (V): N 120.490 120.490 122.413 -1.923 RESID 144 (V): HA 3.323 3.323 3.584 -0.261 RESID 144 (V): C 176.423 176.423 175.949 0.474 RESID 144 (V): CA 66.990 66.990 65.620 1.370 RESID 144 (V): CB 31.440 31.440 31.814 -0.374 RESID 144 (V): H 7.472 7.472 7.934 -0.462 RESID 145 (E): N 122.340 122.340 118.753 3.587 RESID 145 (E): HA 3.261 3.261 3.648 -0.387 RESID 145 (E): C 177.853 177.853 178.269 -0.416 RESID 145 (E): CA 60.830 60.830 59.253 1.577 RESID 145 (E): CB 28.810 28.810 27.886 0.924 RESID 145 (E): H 9.141 9.141 8.451 0.690 RESID 146 (H): N 116.970 116.970 118.829 -1.859 RESID 146 (H): HA 4.174 4.174 4.326 -0.152 RESID 146 (H): C 177.947 177.947 177.137 0.810 RESID 146 (H): CA 59.540 59.540 59.577 -0.037 RESID 146 (H): CB 30.450 30.450 30.083 0.367 RESID 146 (H): H 8.162 8.162 7.916 0.246 RESID 147 (L): N 120.670 120.670 120.473 0.197 RESID 147 (L): HA 3.960 3.960 4.178 -0.218 RESID 147 (L): C 178.427 178.427 178.628 -0.201 RESID 147 (L): CA 58.270 58.270 57.892 0.378 RESID 147 (L): CB 41.736 41.736 41.563 0.173 RESID 147 (L): H 7.336 7.336 7.539 -0.203 RESID 148 (V): N 118.060 118.060 116.696 1.364 RESID 148 (V): HA 3.223 3.223 3.690 -0.467 RESID 148 (V): C 177.801 177.801 178.177 -0.376 RESID 148 (V): CA 66.961 66.961 65.679 1.282 RESID 148 (V): CB 31.010 31.010 30.641 0.369 RESID 148 (V): H 8.172 8.172 7.440 0.732 RESID 149 (M): N 117.770 117.770 119.956 -2.186 RESID 149 (M): HA 4.123 4.123 4.028 0.095 RESID 149 (M): C 179.823 179.823 178.591 1.232 RESID 149 (M): CA 58.630 58.630 59.495 -0.865 RESID 149 (M): CB 31.496 31.496 31.883 -0.387 RESID 149 (M): H 8.585 8.585 8.655 -0.070 RESID 150 (R): N 121.900 121.900 119.619 2.281 RESID 150 (R): HA 4.094 4.094 4.022 0.072 RESID 150 (R): C 177.928 177.928 178.289 -0.361 RESID 150 (R): CA 58.150 58.150 59.055 -0.905 RESID 150 (R): CB 28.750 28.750 29.587 -0.837 RESID 150 (R): H 8.160 8.160 8.061 0.099 RESID 151 (A): N 121.710 121.710 122.701 -0.991 RESID 151 (A): HA 3.798 3.798 3.971 -0.173 RESID 151 (A): C 179.518 179.518 179.523 -0.005 RESID 151 (A): CA 55.740 55.740 55.148 0.592 RESID 151 (A): CB 17.890 17.890 18.303 -0.413 RESID 151 (A): H 8.165 8.165 7.799 0.366 RESID 152 (I): N 118.590 118.590 118.290 0.300 RESID 152 (I): HA 4.382 4.382 3.933 0.449 RESID 152 (I): C 181.439 181.439 179.277 2.162 RESID 152 (I): CA 64.560 64.560 64.741 -0.181 RESID 152 (I): CB 38.700 38.700 37.953 0.747 RESID 152 (I): H 8.331 8.331 8.388 -0.057 RESID 153 (S): N 120.250 120.250 116.234 4.016 RESID 153 (S): HA 4.279 4.279 4.214 0.065 RESID 153 (S): C 176.745 176.745 175.890 0.855 RESID 153 (S): CA 62.040 62.040 61.475 0.565 RESID 153 (S): CB 62.930 62.930 63.197 -0.267 RESID 153 (S): H 8.756 8.756 8.118 0.638 RESID 154 (L): N 119.480 119.480 117.635 1.845 RESID 154 (L): HA 4.345 4.345 4.187 0.158 RESID 154 (L): C 177.351 177.351 177.556 -0.205 RESID 154 (L): CA 55.455 55.455 55.517 -0.062 RESID 154 (L): CB 44.000 44.000 41.991 2.009 RESID 154 (L): H 8.129 8.129 7.909 0.220 RESID 155 (G): N 106.990 106.990 106.804 0.186 RESID 155 (G): C 174.867 174.867 175.631 -0.764 RESID 155 (G): CA 45.800 45.800 46.364 -0.563 RESID 155 (G): H 8.023 8.023 7.829 0.194 RESID 156 (L): N 116.510 116.510 119.031 -2.521 RESID 156 (L): HA 4.260 4.260 4.262 -0.002 RESID 156 (L): C 175.387 175.387 176.076 -0.689 RESID 156 (L): CA 55.930 55.930 56.592 -0.662 RESID 156 (L): CB 43.220 43.220 42.452 0.768 RESID 156 (L): H 8.101 8.101 7.570 0.531 RESID 157 (L): N 112.790 112.790 111.088 1.702 RESID 157 (L): HA 5.000 5.000 5.017 -0.017 RESID 157 (L): C 175.382 175.382 174.983 0.399 RESID 157 (L): CA 53.640 53.640 53.519 0.121 RESID 157 (L): CB 46.560 46.560 45.343 1.217 RESID 157 (L): H 7.194 7.194 7.344 -0.150 RESID 158 (K): N 121.010 121.010 120.033 0.977 RESID 158 (K): HA 4.795 4.795 4.790 0.005 RESID 158 (K): C 175.461 175.461 175.561 -0.100 RESID 158 (K): CA 56.060 56.060 55.805 0.255 RESID 158 (K): CB 36.190 36.190 34.577 1.613 RESID 158 (K): H 9.056 9.056 8.711 0.345 RESID 159 (G): N 109.800 109.800 111.203 -1.403 RESID 159 (G): C 170.992 170.992 172.954 -1.962 RESID 159 (G): CA 46.140 46.140 45.248 0.892 RESID 159 (G): H 8.287 8.287 8.083 0.204 RESID 160 (S): N 112.940 112.940 114.716 -1.776 RESID 160 (S): HA 4.780 4.780 4.728 0.052 RESID 160 (S): C 172.525 172.525 173.278 -0.753 RESID 160 (S): CA 56.840 56.840 57.440 -0.600 RESID 160 (S): CB 65.660 65.660 66.131 -0.471 RESID 160 (S): H 8.847 8.847 8.864 -0.017 RESID 161 (I): N 123.020 123.020 124.055 -1.035 RESID 161 (I): HA 4.406 4.406 4.083 0.323 RESID 161 (I): C 174.457 174.457 175.650 -1.193 RESID 161 (I): CA 61.419 61.419 61.492 -0.073 RESID 161 (I): CB 40.228 40.228 38.623 1.605 RESID 161 (I): H 8.867 8.867 8.708 0.159 RESID 162 (D): N 128.130 128.130 125.821 2.309 RESID 162 (D): HA 4.916 4.916 4.988 -0.072 RESID 162 (D): C 176.575 176.575 176.497 0.078 RESID 162 (D): CA 51.740 51.740 52.830 -1.090 RESID 162 (D): CB 41.140 41.140 40.889 0.251 RESID 162 (D): H 8.955 8.955 8.674 0.281 RESID 163 (Q): N 123.480 123.480 120.395 3.085 RESID 163 (Q): HA 3.853 3.853 3.683 0.170 RESID 163 (Q): C 177.627 177.627 177.451 0.176 RESID 163 (Q): CA 59.210 59.210 58.521 0.689 RESID 163 (Q): CB 28.920 28.920 28.387 0.533 RESID 163 (Q): H 8.982 8.982 8.627 0.355 RESID 164 (V): N 119.220 119.220 120.839 -1.619 RESID 164 (V): HA 3.683 3.683 3.745 -0.062 RESID 164 (V): C 177.519 177.519 177.036 0.483 RESID 164 (V): CA 65.770 65.770 64.897 0.873 RESID 164 (V): CB 31.930 31.930 31.005 0.925 RESID 164 (V): H 7.974 7.974 8.348 -0.374 RESID 165 (N): N 114.430 114.430 113.930 0.500 RESID 165 (N): HA 4.601 4.601 4.799 -0.198 RESID 165 (N): C 172.795 172.795 174.056 -1.261 RESID 165 (N): CA 52.900 52.900 52.756 0.144 RESID 165 (N): CB 38.830 38.830 39.414 -0.584 RESID 165 (N): H 7.502 7.502 7.747 -0.245 RESID 166 (E): N 116.970 116.970 115.302 1.668 RESID 166 (E): HA 2.014 2.014 2.799 -0.785 RESID 166 (E): C 174.562 174.562 174.034 0.528 RESID 166 (E): CA 56.228 56.228 56.930 -0.702 RESID 166 (E): CB 26.816 26.816 26.963 -0.147 RESID 166 (E): H 7.268 7.268 7.668 -0.400 RESID 167 (L): N 117.360 117.360 115.766 1.594 RESID 167 (L): HA 4.998 4.998 5.166 -0.168 RESID 167 (L): C 175.659 175.659 175.659 0.000 RESID 167 (L): CA 53.670 53.670 53.087 0.584 RESID 167 (L): CB 47.310 47.310 46.123 1.187 RESID 167 (L): H 7.699 7.699 7.591 0.108 RESID 168 (V): N 125.350 125.350 117.939 7.411 RESID 168 (V): HA 4.839 4.839 4.753 0.086 RESID 168 (V): C 174.792 174.792 174.906 -0.114 RESID 168 (V): CA 61.130 61.130 61.470 -0.340 RESID 168 (V): CB 34.349 34.349 36.066 -1.717 RESID 168 (V): H 9.445 9.445 8.879 0.566 RESID 169 (T): N 123.020 123.020 122.858 0.162 RESID 169 (T): HA 4.869 4.869 5.062 -0.193 RESID 169 (T): C 173.876 173.876 173.492 0.384 RESID 169 (T): CA 61.580 61.580 61.685 -0.105 RESID 169 (T): CB 69.750 69.750 70.161 -0.411 RESID 169 (T): H 8.824 8.824 9.070 -0.246 RESID 170 (I): N 126.700 126.700 127.430 -0.730 RESID 170 (I): HA 4.542 4.542 4.380 0.162 RESID 170 (I): C 175.672 175.672 175.657 0.015 RESID 170 (I): CA 60.330 60.330 60.336 -0.006 RESID 170 (I): CB 39.610 39.610 40.386 -0.776 RESID 170 (I): H 8.911 8.911 8.656 0.255 RESID 171 (S): N 122.780 122.780 118.533 4.247 RESID 171 (S): HA 4.670 4.670 4.753 -0.083 RESID 171 (S): C 174.700 174.700 173.397 1.303 RESID 171 (S): CA 58.280 58.280 59.199 -0.919 RESID 171 (S): CB 64.560 64.560 66.159 -1.599 RESID 171 (S): H 9.242 9.242 9.213 0.029 RESID 172 (W): N 123.970 123.970 120.328 3.642 RESID 172 (W): HA 4.635 4.635 4.799 -0.164 RESID 172 (W): C 172.618 172.618 173.364 -0.746 RESID 172 (W): CA 58.910 58.910 58.071 0.839 RESID 172 (W): CB 31.650 31.650 31.970 -0.320 RESID 172 (W): H 7.929 7.929 7.698 0.231 RESID 173 (V): N 123.660 123.660 122.268 1.392 RESID 173 (V): HA 4.130 4.130 3.964 0.166 RESID 173 (V): C 170.746 170.746 172.780 -2.034 RESID 173 (V): CA 59.100 59.100 59.622 -0.522 RESID 173 (V): CB 35.220 35.220 34.848 0.372 RESID 173 (V): H 6.764 6.764 7.278 -0.514 RESID 174 (Q): N 126.430 126.430 125.504 0.926 RESID 174 (Q): HA 3.606 3.606 4.223 -0.617 RESID 174 (Q): C 172.955 172.955 175.804 -2.849 RESID 174 (Q): CA 54.050 54.050 54.349 -0.299 RESID 174 (Q): CB 29.760 29.760 30.104 -0.344 RESID 174 (Q): H 7.071 7.071 8.373 -1.302 RESID 175 (P): HA 3.861 3.861 4.231 -0.370 RESID 175 (P): C 175.955 175.955 175.972 -0.017 RESID 175 (P): CA 62.750 62.750 63.802 -1.052 RESID 175 (P): CB 32.400 32.400 32.480 -0.080 N HA C CA CB H RESID 4 (D): ----- ----- -1.532 1.183 0.456 ----- RESID 5 (F): -4.127 0.009 0.302 -0.314 -0.004 -0.932 RESID 6 (N): -1.878 -0.280 -0.172 0.731 0.537 -0.557 RESID 7 (S): -3.286 -0.061 1.334 -0.403 -0.707 -0.403 RESID 8 (F): -0.943 -0.203 0.797 1.617 -0.151 -0.110 RESID 9 (Y): 1.020 0.148 -0.597 0.082 0.443 -0.535 RESID 10 (Y): 0.277 0.115 2.236 0.820 -0.105 -0.103 RESID 11 (T): -2.715 0.236 ----- -0.278 0.951 1.345 RESID 12 (S): 2.245 -0.726 -0.719 0.896 -0.441 0.102 RESID 13 (L): -0.463 -0.163 1.595 0.832 -0.145 -0.193 RESID 14 (L): -0.887 0.254 1.556 -0.330 0.514 -0.871 RESID 15 (Y): 2.357 0.045 -1.377 -0.584 -0.270 -0.109 RESID 16 (L): -0.449 0.070 -0.121 -0.381 0.553 0.802 RESID 17 (S): -0.532 0.140 -0.927 -0.279 0.245 -0.590 RESID 18 (T): -3.067 0.232 -0.105 -1.862 0.896 -0.403 RESID 19 (L): 3.391 -0.262 2.718 1.789 -2.770 -0.337 RESID 20 (E): 7.389 -0.195 0.896 1.176 -2.229 0.189 RESID 21 (P): ----- -0.093 -0.895 0.072 -0.288 ----- RESID 22 (S): -3.668 0.118 -0.333 -2.092 0.408 -0.666 RESID 23 (T): 8.108 -0.242 0.160 1.639 -1.061 0.219 RESID 24 (S): 1.028 0.102 -1.189 0.832 -0.689 0.628 RESID 25 (I): 4.732 0.415 0.445 -0.327 1.500 -0.275 RESID 26 (T): 5.109 0.126 -0.136 0.401 1.539 0.549 RESID 27 (L): 0.368 0.123 0.254 0.336 -0.276 0.152 RESID 28 (A): -0.023 0.210 -1.566 0.332 0.004 0.179 RESID 29 (E): 0.267 -0.090 0.639 0.646 0.504 0.047 RESID 30 (R): 0.635 -0.030 -1.384 0.817 0.952 -0.277 RESID 31 (Q): -0.040 -0.136 -0.552 -0.324 0.091 0.264 RESID 32 (Q): -0.765 -0.258 -0.940 0.266 0.084 -0.046 RESID 33 (L): -2.179 0.275 0.958 0.965 0.410 -0.329 RESID 34 (A): -0.984 -0.200 0.933 0.242 0.824 -0.324 RESID 35 (Y): 1.231 0.128 -0.560 0.406 0.821 0.157 RESID 36 (D): 1.010 0.230 1.998 0.373 -0.355 0.666 RESID 37 (L): 2.957 0.182 -0.295 0.230 0.797 0.685 RESID 38 (S): 1.435 -0.249 -2.310 -2.608 0.820 -0.166 RESID 39 (I): -0.892 0.003 -1.501 -1.213 -1.136 -0.047 RESID 40 (S): 0.614 0.491 -0.500 0.656 -0.126 -0.274 RESID 41 (A): 0.309 -0.062 -0.460 0.648 0.442 0.553 RESID 42 (L): -5.482 -0.368 0.935 0.599 0.145 -0.429 RESID 43 (L): -0.437 -0.306 0.421 0.587 0.458 -0.382 RESID 44 (G): -0.338 ----- 2.372 2.042 ----- 0.251 RESID 45 (D): 1.787 0.101 0.418 -1.181 -1.383 0.764 RESID 46 (K): 2.160 0.294 0.746 0.876 1.571 0.590 RESID 47 (I): 1.538 -0.222 -0.081 0.296 -3.471 -0.992 RESID 48 (Y): 1.594 -0.072 -0.059 0.010 -1.696 0.431 RESID 49 (N): -1.992 0.145 0.481 2.353 1.941 -0.083 RESID 50 (F): 0.666 0.545 -0.566 0.409 1.038 1.250 RESID 51 (G): 1.008 ----- 0.303 1.135 ----- 0.349 RESID 52 (E): -0.787 -0.104 -0.757 0.983 0.204 0.109 RESID 53 (L): -2.431 0.075 -0.411 0.296 0.869 0.105 RESID 54 (L): -0.648 -0.366 0.978 1.286 0.102 -0.060 RESID 55 (H): -1.288 -0.063 -0.772 -0.153 -2.339 -0.134 RESID 56 (H): 4.106 -0.143 1.883 2.333 0.601 0.102 RESID 57 (P): ----- 0.180 1.293 0.124 0.689 ----- RESID 58 (I): 6.758 0.508 1.294 -1.222 0.589 4.095 RESID 59 (M): 4.916 -0.234 1.123 -1.231 -1.401 0.159 RESID 60 (E): -2.780 0.057 0.353 -0.138 0.195 -0.010 RESID 61 (T): -4.449 -0.074 0.398 0.499 -0.040 -0.131 RESID 62 (I): -0.315 -0.007 1.306 1.039 -0.020 -0.305 RESID 63 (V): 2.939 -0.140 -0.747 1.440 0.673 -0.137 RESID 64 (N): -5.052 0.457 0.149 -2.100 1.140 -0.848 RESID 65 (D): 2.557 -0.024 1.208 0.469 -0.443 -0.332 RESID 66 (S): ----- 0.181 0.884 0.701 0.101 -1.865 RESID 67 (N): 1.508 0.237 0.577 -0.065 -0.317 0.824 RESID 68 (Y): 2.349 0.374 -0.111 1.301 1.212 0.755 RESID 69 (D): 0.339 0.091 0.738 -0.108 -0.511 -0.890 RESID 70 (W): 0.050 -0.357 -1.336 -0.393 -1.082 0.405 RESID 71 (L): 3.448 -0.415 -0.012 0.661 0.249 -0.394 RESID 72 (F): -2.465 -0.154 1.434 0.949 -0.094 -1.099 RESID 73 (Q): -0.259 0.295 0.985 0.285 -0.434 0.152 RESID 74 (L): -0.241 -0.040 -0.473 0.910 0.365 0.284 RESID 75 (L): -1.685 -0.228 0.911 -0.200 1.134 -0.582 RESID 76 (N): 0.162 0.104 -0.550 0.707 1.036 0.085 RESID 77 (A): -0.499 0.102 -0.097 0.540 -1.099 0.172 RESID 78 (L): -1.140 -0.404 -1.730 0.841 0.046 -0.198 RESID 79 (T): -1.613 -0.010 0.090 0.805 -0.024 -0.155 RESID 80 (V): -4.220 0.328 -0.129 -1.483 -0.109 0.050 RESID 81 (G): 3.230 ----- -0.169 1.859 ----- -0.232 RESID 82 (D): -2.579 0.046 -0.981 0.509 -0.830 0.375 RESID 83 (F): 0.123 -0.449 1.028 1.957 0.696 -0.163 RESID 84 (D): -1.201 0.055 0.398 0.225 -0.217 0.863 RESID 85 (K): 2.554 -0.034 -0.554 -0.087 0.170 -0.313 RESID 86 (F): -3.226 -0.234 -0.923 0.601 1.228 -0.472 RESID 87 (D): -1.430 0.211 0.012 0.241 1.259 -0.090 RESID 88 (S): -1.990 -0.106 1.073 -0.126 -0.213 -0.390 RESID 89 (L): 1.763 -0.100 2.088 0.626 0.751 0.864 RESID 90 (I): -0.899 0.082 -1.483 -1.736 -0.419 -0.077 RESID 91 (K): 0.446 -0.054 0.911 0.411 0.467 -0.682 RESID 92 (V): -2.225 -0.111 0.222 -0.212 0.143 -0.305 RESID 93 (Q): -2.344 0.071 -0.151 -0.459 0.391 -0.510 RESID 94 (I): -1.903 -0.129 -2.520 1.441 0.273 0.867 RESID 95 (S): -4.691 0.021 -0.970 -1.044 0.135 -0.990 RESID 96 (K): 0.592 0.120 0.001 -0.223 0.828 -0.640 RESID 97 (I): 0.033 0.049 -0.404 -0.553 -2.913 0.379 RESID 98 (P): ----- -0.003 0.552 0.552 0.142 ----- RESID 99 (I): -3.463 0.394 -0.629 -0.972 0.116 0.648 RESID 100 (L): -1.168 0.121 -0.713 -0.625 0.847 -0.278 RESID 101 (A): 0.803 -0.122 1.742 0.711 -0.523 -0.198 RESID 102 (Q): -1.225 0.030 -0.147 -0.313 -0.423 0.598 RESID 103 (H): 1.471 0.197 0.287 1.453 1.744 -0.083 RESID 104 (E): 0.909 -0.174 -0.099 0.328 -0.161 -0.415 RESID 105 (S): -1.980 -0.083 0.649 1.021 -0.747 0.206 RESID 106 (F): 1.681 0.075 0.177 -0.291 0.373 0.364 RESID 107 (L): 1.411 -0.053 -0.892 0.116 0.672 -0.507 RESID 108 (R): -2.378 0.137 0.005 -0.706 -1.075 -0.191 RESID 109 (Q): 0.505 0.015 ----- 0.250 0.919 -0.209 RESID 110 (K): 0.299 -0.115 -0.598 2.818 -1.894 0.154 RESID 111 (I): -3.612 0.123 0.715 0.521 -0.730 -0.749 RESID 112 (C): 5.508 0.039 -0.534 1.706 -0.116 -0.022 RESID 113 (L): -1.066 0.150 -0.301 0.032 0.849 -0.126 RESID 114 (M): 0.077 -0.008 0.172 0.398 0.740 0.237 RESID 115 (T): -1.242 0.104 0.991 -0.807 0.220 -0.223 RESID 116 (L): 2.066 -0.148 -1.002 0.917 0.507 0.704 RESID 117 (I): -4.760 0.237 -0.040 -1.026 -0.750 -0.159 RESID 118 (E): 0.361 0.096 -0.471 0.005 0.170 -0.544 RESID 119 (T): -3.322 -0.015 -1.344 0.374 0.438 0.072 RESID 120 (V): -3.660 0.068 0.499 -0.556 0.240 -0.320 RESID 121 (F): -2.812 0.060 0.760 -0.129 0.888 0.055 RESID 122 (V): -1.134 0.094 0.903 0.231 -0.092 0.256 RESID 123 (K): -0.341 -0.011 0.538 0.985 -0.228 -0.375 RESID 124 (N): -0.056 0.070 -0.868 0.125 -0.268 0.032 RESID 125 (I): -0.721 0.204 -0.017 -0.435 2.017 -0.319 RESID 126 (R): 0.555 0.009 -0.488 -0.387 -0.942 0.148 RESID 127 (M): 0.544 0.176 0.289 0.583 -0.568 -0.200 RESID 128 (L): 1.772 -0.060 0.205 0.357 -0.995 0.182 RESID 129 (S): 4.961 0.317 0.475 0.791 1.012 1.290 RESID 130 (F): -3.981 0.290 1.857 -1.328 -1.895 -0.723 RESID 131 (E): 2.866 0.143 -0.185 0.144 0.524 0.526 RESID 132 (D): -0.016 -0.044 1.794 0.824 -0.347 0.741 RESID 133 (I): -0.077 -0.021 0.640 0.953 -0.187 0.172 RESID 134 (S): 2.242 -0.125 0.392 -0.969 0.392 0.299 RESID 135 (K): -2.123 -0.054 0.708 0.338 0.219 0.150 RESID 136 (A): -0.584 0.039 1.913 0.965 -0.201 -0.294 RESID 137 (T): -5.781 0.024 -1.739 -0.127 -0.102 0.655 RESID 138 (H): -2.594 -0.166 -0.253 -1.691 -0.804 -0.633 RESID 139 (L): -1.357 0.200 -1.363 -0.625 2.654 0.203 RESID 140 (P): ----- -0.115 0.597 -0.062 -0.463 ----- RESID 141 (K): 2.720 -0.132 -0.025 1.239 -0.539 0.361 RESID 142 (D): -0.603 -0.087 -0.114 -0.065 -1.054 0.245 RESID 143 (N): 0.732 0.164 -0.382 -0.115 0.959 0.251 RESID 144 (V): -1.923 -0.261 0.474 1.370 -0.374 -0.462 RESID 145 (E): 3.587 -0.387 -0.416 1.577 0.924 0.690 RESID 146 (H): -1.859 -0.152 0.810 -0.037 0.367 0.246 RESID 147 (L): 0.197 -0.218 -0.201 0.378 0.173 -0.203 RESID 148 (V): 1.364 -0.467 -0.376 1.282 0.369 0.732 RESID 149 (M): -2.186 0.095 1.232 -0.865 -0.387 -0.070 RESID 150 (R): 2.281 0.072 -0.361 -0.905 -0.837 0.099 RESID 151 (A): -0.991 -0.173 -0.005 0.592 -0.413 0.366 RESID 152 (I): 0.300 0.449 2.162 -0.181 0.747 -0.057 RESID 153 (S): 4.016 0.065 0.855 0.565 -0.267 0.638 RESID 154 (L): 1.845 0.158 -0.205 -0.062 2.009 0.220 RESID 155 (G): 0.186 ----- -0.764 -0.563 ----- 0.194 RESID 156 (L): -2.521 -0.002 -0.689 -0.662 0.768 0.531 RESID 157 (L): 1.702 -0.017 0.399 0.121 1.217 -0.150 RESID 158 (K): 0.977 0.005 -0.100 0.255 1.613 0.345 RESID 159 (G): -1.403 ----- -1.962 0.892 ----- 0.204 RESID 160 (S): -1.776 0.052 -0.753 -0.600 -0.471 -0.017 RESID 161 (I): -1.035 0.323 -1.193 -0.073 1.605 0.159 RESID 162 (D): 2.309 -0.072 0.078 -1.090 0.251 0.281 RESID 163 (Q): 3.085 0.170 0.176 0.689 0.533 0.355 RESID 164 (V): -1.619 -0.062 0.483 0.873 0.925 -0.374 RESID 165 (N): 0.500 -0.198 -1.261 0.144 -0.584 -0.245 RESID 166 (E): 1.668 -0.785 0.528 -0.702 -0.147 -0.400 RESID 167 (L): 1.594 -0.168 0.000 0.584 1.187 0.108 RESID 168 (V): 7.411 0.086 -0.114 -0.340 -1.717 0.566 RESID 169 (T): 0.162 -0.193 0.384 -0.105 -0.411 -0.246 RESID 170 (I): -0.730 0.162 0.015 -0.006 -0.776 0.255 RESID 171 (S): 4.247 -0.083 1.303 -0.919 -1.599 0.029 RESID 172 (W): 3.642 -0.164 -0.746 0.839 -0.320 0.231 RESID 173 (V): 1.392 0.166 -2.034 -0.522 0.372 -0.514 RESID 174 (Q): 0.926 -0.617 -2.849 -0.299 -0.344 -1.302 RESID 175 (P): ----- -0.370 -0.017 -1.052 -0.080 ----- DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 165 Average Difference: -0.075 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 177 Average Difference: -0.002 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 170 Average Difference: -0.054 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 173 Average Difference: -0.191 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 168 Average Difference: -0.068 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 166 Average Difference: -0.022 +/- 0.587 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.522 -0.382 RESID 2 (K): CA 56.090 56.090 56.391 -0.300 RESID 2 (K): CB 32.930 32.930 32.969 -0.039 RESID 4 (D): C 176.140 176.140 174.829 1.311 RESID 4 (D): CA 55.530 55.530 53.267 2.263 RESID 4 (D): CB 41.980 41.980 42.756 -0.776 RESID 5 (F): N 122.270 122.270 122.815 -0.545 RESID 5 (F): HA 4.179 4.179 4.588 -0.409 RESID 5 (F): C 177.706 177.706 176.797 0.909 RESID 5 (F): CA 61.880 61.880 61.154 0.726 RESID 5 (F): CB 38.900 38.900 39.459 -0.559 RESID 5 (F): H 7.853 7.853 8.964 -1.111 RESID 6 (N): N 114.920 114.920 118.913 -3.993 RESID 6 (N): HA 4.401 4.401 4.461 -0.060 RESID 6 (N): C 176.990 176.990 177.464 -0.474 RESID 6 (N): CA 56.470 56.470 56.623 -0.153 RESID 6 (N): CB 39.223 39.223 38.465 0.758 RESID 6 (N): H 8.051 8.051 8.911 -0.860 RESID 7 (S): N 112.970 112.970 117.008 -4.038 RESID 7 (S): HA 4.435 4.435 4.412 0.023 RESID 7 (S): C 177.780 177.780 176.532 1.248 RESID 7 (S): CA 61.440 61.440 62.184 -0.744 RESID 7 (S): CB 62.770 62.770 63.226 -0.456 RESID 7 (S): H 8.041 8.041 8.810 -0.769 RESID 8 (F): N 123.560 123.560 124.109 -0.549 RESID 8 (F): HA 4.067 4.067 4.475 -0.408 RESID 8 (F): C 177.959 177.959 177.494 0.465 RESID 8 (F): CA 62.110 62.110 60.580 1.530 RESID 8 (F): CB 38.966 38.966 39.215 -0.249 RESID 8 (F): H 8.364 8.364 8.246 0.118 RESID 9 (Y): N 122.550 122.550 121.162 1.388 RESID 9 (Y): HA 4.000 4.000 3.905 0.095 RESID 9 (Y): C 176.360 176.360 176.858 -0.498 RESID 9 (Y): CA 62.010 62.010 62.555 -0.545 RESID 9 (Y): CB 38.200 38.200 37.880 0.320 RESID 9 (Y): H 8.230 8.230 8.830 -0.600 RESID 10 (Y): N 115.490 115.490 116.066 -0.576 RESID 10 (Y): HA 4.106 4.106 4.038 0.068 RESID 10 (Y): C 180.280 180.280 177.917 2.363 RESID 10 (Y): CA 62.520 62.520 61.604 0.916 RESID 10 (Y): CB 37.930 37.930 37.872 0.058 RESID 10 (Y): H 7.958 7.958 7.468 0.490 RESID 11 (T): N 115.140 115.140 117.475 -2.335 RESID 11 (T): HA 3.934 3.934 3.891 0.043 RESID 11 (T): CA 66.560 66.560 67.247 -0.687 RESID 11 (T): CB 68.750 68.750 68.122 0.628 RESID 11 (T): H 8.806 8.806 8.455 0.351 RESID 12 (S): N 120.384 120.384 118.125 2.259 RESID 12 (S): HA 3.346 3.346 3.967 -0.621 RESID 12 (S): C 175.891 175.891 176.583 -0.692 RESID 12 (S): CA 62.740 62.740 61.954 0.786 RESID 12 (S): CB 62.580 62.580 62.817 -0.237 RESID 12 (S): H 8.151 8.151 8.060 0.091 RESID 13 (L): N 121.640 121.640 122.191 -0.551 RESID 13 (L): HA 3.801 3.801 3.897 -0.096 RESID 13 (L): C 180.374 180.374 178.780 1.594 RESID 13 (L): CA 58.350 58.350 57.795 0.555 RESID 13 (L): CB 41.410 41.410 41.593 -0.183 RESID 13 (L): H 7.893 7.893 8.022 -0.129 RESID 14 (L): N 120.470 120.470 120.747 -0.277 RESID 14 (L): HA 4.161 4.161 3.852 0.309 RESID 14 (L): C 179.880 179.880 178.253 1.627 RESID 14 (L): CA 58.000 58.000 58.192 -0.192 RESID 14 (L): CB 41.550 41.550 41.896 -0.346 RESID 14 (L): H 7.528 7.528 8.351 -0.823 RESID 15 (Y): N 122.257 122.257 120.358 1.899 RESID 15 (Y): HA 4.265 4.265 4.164 0.101 RESID 15 (Y): C 177.033 177.033 178.005 -0.972 RESID 15 (Y): CA 60.730 60.730 61.218 -0.488 RESID 15 (Y): CB 38.100 38.100 38.615 -0.515 RESID 15 (Y): H 8.135 8.135 8.403 -0.268 RESID 16 (L): N 118.440 118.440 117.831 0.609 RESID 16 (L): HA 3.805 3.805 3.936 -0.131 RESID 16 (L): C 179.055 179.055 179.006 0.049 RESID 16 (L): CA 57.213 57.213 57.710 -0.497 RESID 16 (L): CB 42.065 42.065 41.450 0.615 RESID 16 (L): H 8.452 8.452 7.849 0.603 RESID 17 (S): N 114.450 114.450 115.026 -0.576 RESID 17 (S): HA 4.430 4.430 4.246 0.184 RESID 17 (S): C 175.197 175.197 175.938 -0.741 RESID 17 (S): CA 61.040 61.040 61.509 -0.469 RESID 17 (S): CB 63.460 63.460 63.383 0.077 RESID 17 (S): H 7.848 7.848 8.193 -0.345 RESID 18 (T): N 110.850 110.850 111.328 -0.478 RESID 18 (T): HA 4.452 4.452 4.161 0.291 RESID 18 (T): C 174.439 174.439 175.128 -0.689 RESID 18 (T): CA 61.421 61.421 62.438 -1.017 RESID 18 (T): CB 69.940 69.940 69.335 0.605 RESID 18 (T): H 7.505 7.505 7.857 -0.352 RESID 19 (L): N 123.180 123.180 122.875 0.305 RESID 19 (L): HA 4.160 4.160 4.169 -0.009 RESID 19 (L): C 176.926 176.926 176.370 0.556 RESID 19 (L): CA 55.290 55.290 55.117 0.173 RESID 19 (L): CB 42.448 42.448 42.946 -0.498 RESID 19 (L): H 7.095 7.095 7.123 -0.028 RESID 20 (E): N 125.330 125.330 122.930 2.400 RESID 20 (E): HA 4.608 4.608 4.264 0.344 RESID 20 (E): C 175.915 175.915 176.418 -0.503 RESID 20 (E): CA 54.773 54.773 55.900 -1.127 RESID 20 (E): CB 29.590 29.590 29.325 0.265 RESID 20 (E): H 8.535 8.535 8.594 -0.059 RESID 21 (P): HA 4.333 4.333 4.269 0.064 RESID 21 (P): C 177.196 177.196 177.244 -0.048 RESID 21 (P): CA 64.780 64.780 64.189 0.591 RESID 21 (P): CB 31.850 31.850 31.672 0.178 RESID 22 (S): N 111.220 111.220 113.468 -2.248 RESID 22 (S): HA 4.398 4.398 4.412 -0.014 RESID 22 (S): C 175.056 175.056 174.943 0.113 RESID 22 (S): CA 58.530 58.530 59.071 -0.541 RESID 22 (S): CB 63.500 63.500 63.117 0.383 RESID 22 (S): H 7.967 7.967 8.162 -0.195 RESID 23 (T): N 117.440 117.440 114.489 2.951 RESID 23 (T): HA 4.279 4.279 3.916 0.363 RESID 23 (T): C 174.573 174.573 175.064 -0.491 RESID 23 (T): CA 62.920 62.920 63.167 -0.247 RESID 23 (T): CB 69.260 69.260 67.243 2.017 RESID 23 (T): H 7.936 7.936 7.949 -0.013 RESID 24 (S): N 119.820 119.820 115.572 4.248 RESID 24 (S): HA 4.485 4.485 4.120 0.365 RESID 24 (S): C 174.082 174.082 174.650 -0.568 RESID 24 (S): CA 58.600 58.600 59.987 -1.387 RESID 24 (S): CB 63.430 63.430 62.846 0.584 RESID 24 (S): H 8.438 8.438 8.701 -0.263 RESID 25 (I): N 123.140 123.140 120.722 2.418 RESID 25 (I): HA 4.479 4.479 4.138 0.341 RESID 25 (I): C 176.472 176.472 176.433 0.039 RESID 25 (I): CA 61.010 61.010 61.128 -0.118 RESID 25 (I): CB 39.460 39.460 38.697 0.763 RESID 25 (I): H 7.870 7.870 7.661 0.209 RESID 26 (T): N 118.120 118.120 117.536 0.584 RESID 26 (T): HA 4.394 4.394 4.376 0.018 RESID 26 (T): C 175.540 175.540 175.588 -0.048 RESID 26 (T): CA 61.890 61.890 61.608 0.281 RESID 26 (T): CB 71.320 71.320 70.097 1.223 RESID 26 (T): H 8.649 8.649 8.247 0.402 RESID 27 (L): N 123.130 123.130 122.178 0.952 RESID 27 (L): HA 4.089 4.089 4.026 0.063 RESID 27 (L): C 178.653 178.653 178.068 0.585 RESID 27 (L): CA 58.760 58.760 58.342 0.418 RESID 27 (L): CB 41.180 41.180 41.458 -0.278 RESID 27 (L): H 8.766 8.766 8.519 0.247 RESID 28 (A): N 119.510 119.510 121.065 -1.555 RESID 28 (A): HA 4.263 4.263 4.034 0.229 RESID 28 (A): C 178.218 178.218 179.759 -1.541 RESID 28 (A): CA 55.320 55.320 55.011 0.309 RESID 28 (A): CB 18.120 18.120 18.092 0.028 RESID 28 (A): H 8.546 8.546 8.340 0.206 RESID 29 (E): N 118.210 118.210 118.125 0.085 RESID 29 (E): HA 4.081 4.081 4.067 0.014 RESID 29 (E): C 179.929 179.929 179.269 0.660 RESID 29 (E): CA 59.300 59.300 59.120 0.180 RESID 29 (E): CB 30.076 30.076 29.637 0.438 RESID 29 (E): H 7.719 7.719 8.039 -0.320 RESID 30 (R): N 121.350 121.350 120.634 0.716 RESID 30 (R): HA 3.959 3.959 3.987 -0.028 RESID 30 (R): C 177.538 177.538 178.827 -1.289 RESID 30 (R): CA 60.645 60.645 59.981 0.664 RESID 30 (R): CB 31.000 31.000 30.097 0.903 RESID 30 (R): H 8.410 8.410 8.332 0.078 RESID 31 (Q): N 117.670 117.670 119.036 -1.366 RESID 31 (Q): HA 3.952 3.952 3.933 0.019 RESID 31 (Q): C 178.220 178.220 178.745 -0.525 RESID 31 (Q): CA 58.955 58.955 59.184 -0.229 RESID 31 (Q): CB 28.630 28.630 28.531 0.099 RESID 31 (Q): H 8.742 8.742 8.496 0.246 RESID 32 (Q): N 117.910 117.910 118.769 -0.859 RESID 32 (Q): HA 3.987 3.987 4.010 -0.023 RESID 32 (Q): C 177.712 177.712 178.763 -1.051 RESID 32 (Q): CA 58.330 58.330 58.335 -0.005 RESID 32 (Q): CB 28.320 28.320 28.328 -0.008 RESID 32 (Q): H 7.732 7.732 7.807 -0.075 RESID 33 (L): N 119.680 119.680 121.521 -1.841 RESID 33 (L): HA 4.404 4.404 4.107 0.297 RESID 33 (L): C 178.876 178.876 177.881 0.995 RESID 33 (L): CA 58.050 58.050 57.291 0.759 RESID 33 (L): CB 41.800 41.800 41.431 0.369 RESID 33 (L): H 7.846 7.846 8.505 -0.659 RESID 34 (A): N 121.660 121.660 122.503 -0.843 RESID 34 (A): HA 3.741 3.741 3.957 -0.216 RESID 34 (A): C 180.025 180.025 179.100 0.925 RESID 34 (A): CA 55.670 55.670 55.425 0.245 RESID 34 (A): CB 18.940 18.940 18.121 0.819 RESID 34 (A): H 8.308 8.308 8.569 -0.261 RESID 35 (Y): N 120.860 120.860 119.653 1.207 RESID 35 (Y): HA 3.758 3.758 3.862 -0.104 RESID 35 (Y): C 176.384 176.384 177.225 -0.841 RESID 35 (Y): CA 62.020 62.020 62.027 -0.007 RESID 35 (Y): CB 38.460 38.460 38.077 0.383 RESID 35 (Y): H 8.457 8.457 8.574 -0.117 RESID 36 (D): N 120.570 120.570 119.667 0.903 RESID 36 (D): HA 4.235 4.235 4.232 0.003 RESID 36 (D): C 180.544 180.544 178.657 1.887 RESID 36 (D): CA 57.940 57.940 57.656 0.284 RESID 36 (D): CB 40.470 40.470 40.887 -0.417 RESID 36 (D): H 9.072 9.072 8.468 0.604 RESID 37 (L): N 123.000 123.000 120.232 2.768 RESID 37 (L): HA 4.146 4.146 3.967 0.179 RESID 37 (L): C 178.743 178.743 179.074 -0.331 RESID 37 (L): CA 58.614 58.614 58.580 0.034 RESID 37 (L): CB 42.810 42.810 41.995 0.815 RESID 37 (L): H 9.068 9.068 8.553 0.515 RESID 38 (S): N 116.650 116.650 115.536 1.114 RESID 38 (S): HA 3.680 3.680 4.127 -0.447 RESID 38 (S): C 174.113 174.113 176.732 -2.619 RESID 38 (S): CA 59.430 59.430 62.193 -2.763 RESID 38 (S): CB 63.559 63.559 62.886 0.673 RESID 38 (S): H 7.824 7.824 8.052 -0.228 RESID 39 (I): N 121.198 121.198 122.265 -1.067 RESID 39 (I): HA 3.405 3.405 3.642 -0.237 RESID 39 (I): C 176.113 176.113 177.774 -1.661 RESID 39 (I): CA 62.360 62.360 63.094 -0.734 RESID 39 (I): CB 35.348 35.348 36.520 -1.172 RESID 39 (I): H 8.313 8.313 8.434 -0.121 RESID 40 (S): N 115.537 115.537 116.438 -0.901 RESID 40 (S): HA 4.534 4.534 4.217 0.317 RESID 40 (S): C 174.881 174.881 176.657 -1.776 RESID 40 (S): CA 62.520 62.520 62.498 0.022 RESID 40 (S): CB 62.670 62.670 62.797 -0.127 RESID 40 (S): H 7.961 7.961 8.521 -0.560 RESID 41 (A): N 123.360 123.360 124.462 -1.102 RESID 41 (A): HA 3.592 3.592 3.712 -0.120 RESID 41 (A): C 178.822 178.822 178.429 0.393 RESID 41 (A): CA 54.122 54.122 54.561 -0.439 RESID 41 (A): CB 18.390 18.390 18.259 0.131 RESID 41 (A): H 7.878 7.878 7.812 0.066 RESID 42 (L): N 115.790 115.790 117.966 -2.176 RESID 42 (L): HA 3.576 3.576 4.051 -0.475 RESID 42 (L): C 179.683 179.683 179.069 0.614 RESID 42 (L): CA 58.731 58.731 57.025 1.706 RESID 42 (L): CB 42.210 42.210 42.252 -0.042 RESID 42 (L): H 7.737 7.737 7.386 0.351 RESID 43 (L): N 113.670 113.670 117.483 -3.813 RESID 43 (L): HA 4.007 4.007 4.162 -0.155 RESID 43 (L): C 177.279 177.279 178.544 -1.265 RESID 43 (L): CA 54.930 54.930 56.155 -1.225 RESID 43 (L): CB 40.820 40.820 41.630 -0.810 RESID 43 (L): H 7.798 7.798 8.245 -0.447 RESID 44 (G): N 108.270 108.270 107.003 1.267 RESID 44 (G): C 177.020 177.020 173.846 3.174 RESID 44 (G): CA 46.890 46.890 44.808 2.082 RESID 44 (G): H 7.984 7.984 8.321 -0.337 RESID 45 (D): N 128.400 128.400 124.285 4.115 RESID 45 (D): HA 4.559 4.559 4.222 0.337 RESID 45 (D): C 177.183 177.183 177.409 -0.226 RESID 45 (D): CA 55.450 55.450 56.542 -1.092 RESID 45 (D): CB 39.790 39.790 41.025 -1.234 RESID 45 (D): H 9.073 9.073 7.928 1.145 RESID 46 (K): N 117.230 117.230 119.364 -2.134 RESID 46 (K): HA 4.945 4.945 4.118 0.827 RESID 46 (K): C 176.544 176.544 177.655 -1.111 RESID 46 (K): CA 55.610 55.610 57.653 -2.043 RESID 46 (K): CB 33.960 33.960 32.422 1.538 RESID 46 (K): H 8.987 8.987 8.144 0.843 RESID 47 (I): N 121.540 121.540 118.138 3.402 RESID 47 (I): HA 4.097 4.097 4.096 0.001 RESID 47 (I): C 174.082 174.082 175.904 -1.822 RESID 47 (I): CA 61.080 61.080 61.931 -0.851 RESID 47 (I): CB 37.008 37.008 38.542 -1.534 RESID 47 (I): H 6.840 6.840 8.002 -1.162 RESID 48 (Y): N 123.820 123.820 120.140 3.680 RESID 48 (Y): HA 4.309 4.309 4.604 -0.295 RESID 48 (Y): C 173.249 173.249 173.842 -0.593 RESID 48 (Y): CA 57.350 57.350 57.049 0.301 RESID 48 (Y): CB 39.230 39.230 39.624 -0.394 RESID 48 (Y): H 8.511 8.511 8.030 0.481 RESID 49 (N): N 116.100 116.100 119.535 -3.435 RESID 49 (N): HA 4.451 4.451 4.188 0.263 RESID 49 (N): C 175.429 175.429 174.941 0.488 RESID 49 (N): CA 53.077 53.077 53.311 -0.234 RESID 49 (N): CB 39.916 39.916 38.929 0.987 RESID 49 (N): H 6.906 6.906 6.672 0.234 RESID 50 (F): N 124.360 124.360 119.116 5.244 RESID 50 (F): HA 5.011 5.011 4.842 0.169 RESID 50 (F): C 176.190 176.190 176.107 0.083 RESID 50 (F): CA 55.863 55.863 56.754 -0.891 RESID 50 (F): CB 38.482 38.482 39.032 -0.550 RESID 50 (F): H 8.980 8.980 7.820 1.160 RESID 51 (G): N 109.740 109.740 111.096 -1.356 RESID 51 (G): C 175.758 175.758 175.831 -0.073 RESID 51 (G): CA 48.300 48.300 47.370 0.930 RESID 51 (G): H 8.658 8.658 8.281 0.377 RESID 52 (E): N 120.700 120.700 121.410 -0.710 RESID 52 (E): HA 4.082 4.082 4.206 -0.124 RESID 52 (E): C 178.240 178.240 179.132 -0.892 RESID 52 (E): CA 59.210 59.210 58.364 0.846 RESID 52 (E): CB 29.739 29.739 29.026 0.714 RESID 52 (E): H 8.321 8.321 8.205 0.116 RESID 53 (L): N 119.400 119.400 122.519 -3.119 RESID 53 (L): HA 4.158 4.158 4.070 0.088 RESID 53 (L): C 178.344 178.344 179.029 -0.685 RESID 53 (L): CA 57.790 57.790 57.943 -0.153 RESID 53 (L): CB 42.840 42.840 41.917 0.923 RESID 53 (L): H 7.694 7.694 8.195 -0.501 RESID 54 (L): N 114.230 114.230 117.365 -3.135 RESID 54 (L): HA 3.923 3.923 4.306 -0.383 RESID 54 (L): C 178.643 178.643 176.812 1.831 RESID 54 (L): CA 57.730 57.730 55.770 1.960 RESID 54 (L): CB 41.850 41.850 41.662 0.188 RESID 54 (L): H 8.369 8.369 8.172 0.197 RESID 55 (H): N 113.420 113.420 113.987 -0.567 RESID 55 (H): HA 4.707 4.707 4.889 -0.182 RESID 55 (H): C 173.981 173.981 174.464 -0.483 RESID 55 (H): CA 55.520 55.520 55.415 0.105 RESID 55 (H): CB 29.280 29.280 31.194 -1.914 RESID 55 (H): H 7.569 7.569 7.628 -0.059 RESID 56 (H): N 126.050 126.050 122.602 3.448 RESID 56 (H): HA 4.481 4.481 4.701 -0.220 RESID 56 (H): C 176.705 176.705 175.230 1.475 RESID 56 (H): CA 57.350 57.350 54.871 2.479 RESID 56 (H): CB 31.720 31.720 31.865 -0.145 RESID 56 (H): H 8.068 8.068 7.786 0.282 RESID 57 (P): HA 4.377 4.377 4.359 0.018 RESID 57 (P): C 179.790 179.790 178.682 1.108 RESID 57 (P): CA 65.440 65.440 64.972 0.469 RESID 57 (P): CB 32.430 32.430 31.911 0.519 RESID 58 (I): N 124.900 124.900 120.213 4.687 RESID 58 (I): HA 4.270 4.270 3.786 0.484 RESID 58 (I): C 177.782 177.782 176.801 0.981 RESID 58 (I): CA 62.530 62.530 63.663 -1.133 RESID 58 (I): CB 38.270 38.270 37.706 0.564 RESID 58 (I): H 11.871 11.871 7.607 4.264 RESID 59 (M): N 120.230 120.230 115.010 5.220 RESID 59 (M): HA 4.431 4.431 4.683 -0.252 RESID 59 (M): C 178.757 178.757 177.678 1.079 RESID 59 (M): CA 55.720 55.720 57.014 -1.294 RESID 59 (M): CB 30.980 30.980 32.487 -1.507 RESID 59 (M): H 8.152 8.152 8.014 0.138 RESID 60 (E): N 119.080 119.080 121.224 -2.144 RESID 60 (E): HA 4.008 4.008 3.875 0.133 RESID 60 (E): C 178.242 178.242 178.025 0.217 RESID 60 (E): CA 58.520 58.520 59.002 -0.482 RESID 60 (E): CB 29.547 29.547 29.069 0.478 RESID 60 (E): H 7.889 7.889 7.959 -0.070 RESID 61 (T): N 106.740 106.740 109.536 -2.796 RESID 61 (T): HA 4.120 4.120 4.077 0.043 RESID 61 (T): C 176.056 176.056 176.107 -0.051 RESID 61 (T): CA 64.520 64.520 64.647 -0.127 RESID 61 (T): CB 69.420 69.420 68.914 0.506 RESID 61 (T): H 7.558 7.558 7.647 -0.089 RESID 62 (I): N 113.140 113.140 114.320 -1.180 RESID 62 (I): HA 4.587 4.587 4.555 0.032 RESID 62 (I): C 176.843 176.843 177.135 -0.292 RESID 62 (I): CA 61.790 61.790 61.571 0.219 RESID 62 (I): CB 40.370 40.370 39.842 0.528 RESID 62 (I): H 7.235 7.235 7.561 -0.326 RESID 63 (V): N 122.110 122.110 119.896 2.214 RESID 63 (V): HA 3.346 3.346 3.746 -0.400 RESID 63 (V): C 175.165 175.165 176.163 -0.998 RESID 63 (V): CA 64.440 64.440 64.642 -0.202 RESID 63 (V): CB 31.199 31.199 31.312 -0.113 RESID 63 (V): H 7.436 7.436 7.783 -0.347 RESID 64 (N): N 116.810 116.810 114.677 2.133 RESID 64 (N): HA 4.781 4.781 4.699 0.082 RESID 64 (N): C 174.101 174.101 174.555 -0.454 RESID 64 (N): CA 52.900 52.900 52.982 -0.082 RESID 64 (N): CB 38.779 38.779 39.427 -0.648 RESID 64 (N): H 8.352 8.352 7.997 0.355 RESID 65 (D): N 120.930 120.930 119.661 1.269 RESID 65 (D): HA 4.880 4.880 4.882 -0.002 RESID 65 (D): C 177.534 177.534 176.905 0.629 RESID 65 (D): CA 53.170 53.170 52.795 0.375 RESID 65 (D): CB 43.100 43.100 42.546 0.554 RESID 65 (D): H 7.453 7.453 7.768 -0.315 RESID 66 (S): HA 4.356 4.356 4.131 0.225 RESID 66 (S): C 176.310 176.310 175.552 0.758 RESID 66 (S): CA 61.350 61.350 61.807 -0.457 RESID 66 (S): CB 63.120 63.120 63.387 -0.267 RESID 66 (S): H 7.010 7.010 8.938 -1.928 RESID 67 (N): N 120.050 120.050 119.445 0.605 RESID 67 (N): HA 4.605 4.605 4.517 0.088 RESID 67 (N): C 176.107 176.107 176.569 -0.462 RESID 67 (N): CA 55.570 55.570 55.575 -0.005 RESID 67 (N): CB 38.600 38.600 38.866 -0.266 RESID 67 (N): H 9.014 9.014 8.153 0.861 RESID 68 (Y): N 114.840 114.840 114.229 0.611 RESID 68 (Y): HA 4.519 4.519 4.156 0.363 RESID 68 (Y): C 175.709 175.709 176.236 -0.527 RESID 68 (Y): CA 57.610 57.610 57.767 -0.157 RESID 68 (Y): CB 39.750 39.750 40.250 -0.500 RESID 68 (Y): H 8.276 8.276 8.276 0.000 RESID 69 (D): N 122.810 122.810 122.839 -0.029 RESID 69 (D): HA 4.452 4.452 4.435 0.017 RESID 69 (D): C 178.371 178.371 177.516 0.855 RESID 69 (D): CA 58.630 58.630 57.805 0.825 RESID 69 (D): CB 40.630 40.630 40.766 -0.136 RESID 69 (D): H 7.806 7.806 8.746 -0.940 RESID 70 (W): N 117.270 117.270 118.482 -1.212 RESID 70 (W): HA 4.164 4.164 4.486 -0.322 RESID 70 (W): C 176.090 176.090 177.725 -1.635 RESID 70 (W): CA 58.530 58.530 59.104 -0.574 RESID 70 (W): CB 27.550 27.550 28.268 -0.718 RESID 70 (W): H 8.172 8.172 7.483 0.689 RESID 71 (L): N 125.263 125.263 122.323 2.940 RESID 71 (L): HA 3.240 3.240 3.969 -0.729 RESID 71 (L): C 178.306 178.306 178.237 0.069 RESID 71 (L): CA 57.610 57.610 57.289 0.321 RESID 71 (L): CB 41.190 41.190 40.651 0.539 RESID 71 (L): H 6.251 6.251 6.901 -0.650 RESID 72 (F): N 117.630 117.630 120.035 -2.405 RESID 72 (F): HA 3.813 3.813 3.947 -0.134 RESID 72 (F): C 178.797 178.797 177.273 1.524 RESID 72 (F): CA 62.571 62.571 61.851 0.720 RESID 72 (F): CB 38.810 38.810 38.896 -0.086 RESID 72 (F): H 6.996 6.996 7.534 -0.538 RESID 73 (Q): N 117.950 117.950 118.300 -0.350 RESID 73 (Q): HA 4.066 4.066 3.702 0.364 RESID 73 (Q): C 179.341 179.341 178.541 0.800 RESID 73 (Q): CA 59.090 59.090 58.916 0.174 RESID 73 (Q): CB 28.250 28.250 28.721 -0.471 RESID 73 (Q): H 8.415 8.415 8.575 -0.160 RESID 74 (L): N 122.275 122.275 121.442 0.833 RESID 74 (L): HA 4.070 4.070 4.076 -0.006 RESID 74 (L): C 177.889 177.889 178.456 -0.567 RESID 74 (L): CA 58.570 58.570 58.041 0.529 RESID 74 (L): CB 42.180 42.180 42.215 -0.035 RESID 74 (L): H 8.365 8.365 8.307 0.058 RESID 75 (L): N 118.123 118.123 118.805 -0.682 RESID 75 (L): HA 3.727 3.727 4.045 -0.318 RESID 75 (L): C 180.172 180.172 178.393 1.779 RESID 75 (L): CA 58.453 58.453 58.050 0.403 RESID 75 (L): CB 42.340 42.340 41.341 0.999 RESID 75 (L): H 8.210 8.210 8.294 -0.084 RESID 76 (N): N 117.960 117.960 119.004 -1.044 RESID 76 (N): HA 4.375 4.375 4.067 0.308 RESID 76 (N): C 176.582 176.582 177.035 -0.453 RESID 76 (N): CA 56.960 56.960 56.206 0.754 RESID 76 (N): CB 38.950 38.950 37.774 1.176 RESID 76 (N): H 8.363 8.363 8.419 -0.056 RESID 77 (A): N 121.740 121.740 122.685 -0.945 RESID 77 (A): HA 4.167 4.167 4.003 0.164 RESID 77 (A): C 179.988 179.988 179.851 0.137 RESID 77 (A): CA 55.560 55.560 55.004 0.556 RESID 77 (A): CB 17.330 17.330 18.247 -0.917 RESID 77 (A): H 8.385 8.385 8.055 0.330 RESID 78 (L): N 116.550 116.550 117.929 -1.379 RESID 78 (L): HA 3.653 3.653 3.745 -0.092 RESID 78 (L): C 177.576 177.576 178.902 -1.326 RESID 78 (L): CA 58.984 58.984 57.753 1.231 RESID 78 (L): CB 42.010 42.010 42.021 -0.011 RESID 78 (L): H 7.965 7.965 8.439 -0.474 RESID 79 (T): N 113.220 113.220 114.514 -1.294 RESID 79 (T): HA 3.807 3.807 3.849 -0.042 RESID 79 (T): C 176.163 176.163 176.818 -0.655 RESID 79 (T): CA 66.980 66.980 66.044 0.936 RESID 79 (T): CB 69.240 69.240 68.578 0.662 RESID 79 (T): H 7.565 7.565 7.668 -0.103 RESID 80 (V): N 110.800 110.800 115.871 -5.071 RESID 80 (V): HA 4.509 4.509 4.157 0.351 RESID 80 (V): C 176.751 176.751 177.188 -0.437 RESID 80 (V): CA 60.890 60.890 62.671 -1.781 RESID 80 (V): CB 32.005 32.005 31.465 0.540 RESID 80 (V): H 7.792 7.792 8.033 -0.241 RESID 81 (G): N 112.910 112.910 109.607 3.303 RESID 81 (G): C 173.874 173.874 174.312 -0.438 RESID 81 (G): CA 47.280 47.280 45.557 1.723 RESID 81 (G): H 7.506 7.506 7.604 -0.098 RESID 82 (D): N 119.112 119.112 122.111 -2.999 RESID 82 (D): HA 4.840 4.840 4.855 -0.015 RESID 82 (D): C 175.706 175.706 176.811 -1.105 RESID 82 (D): CA 51.920 51.920 51.564 0.356 RESID 82 (D): CB 39.950 39.950 39.802 0.148 RESID 82 (D): H 8.254 8.254 8.120 0.134 RESID 83 (F): N 123.870 123.870 123.472 0.398 RESID 83 (F): HA 3.828 3.828 4.126 -0.298 RESID 83 (F): C 177.950 177.950 176.747 1.203 RESID 83 (F): CA 62.570 62.570 60.839 1.731 RESID 83 (F): CB 39.120 39.120 38.157 0.963 RESID 83 (F): H 8.025 8.025 8.183 -0.158 RESID 84 (D): N 119.583 119.583 120.232 -0.649 RESID 84 (D): HA 4.522 4.522 4.188 0.334 RESID 84 (D): C 179.005 179.005 178.290 0.715 RESID 84 (D): CA 57.660 57.660 57.042 0.618 RESID 84 (D): CB 40.560 40.560 40.298 0.262 RESID 84 (D): H 8.464 8.464 7.185 1.279 RESID 85 (K): N 122.200 122.200 119.895 2.305 RESID 85 (K): HA 4.092 4.092 4.012 0.080 RESID 85 (K): C 178.580 178.580 179.006 -0.426 RESID 85 (K): CA 58.250 58.250 58.796 -0.546 RESID 85 (K): CB 32.310 32.310 32.206 0.104 RESID 85 (K): H 8.009 8.009 8.225 -0.216 RESID 86 (F): N 118.590 118.590 121.258 -2.668 RESID 86 (F): HA 3.836 3.836 4.092 -0.256 RESID 86 (F): C 175.649 175.649 176.713 -1.064 RESID 86 (F): CA 62.410 62.410 61.599 0.811 RESID 86 (F): CB 40.080 40.080 38.994 1.086 RESID 86 (F): H 8.331 8.331 8.783 -0.452 RESID 87 (D): N 117.790 117.790 119.199 -1.409 RESID 87 (D): HA 4.198 4.198 4.038 0.160 RESID 87 (D): C 178.542 178.542 178.554 -0.012 RESID 87 (D): CA 57.840 57.840 57.554 0.286 RESID 87 (D): CB 41.890 41.890 40.536 1.354 RESID 87 (D): H 8.560 8.560 8.643 -0.083 RESID 88 (S): N 112.940 112.940 115.719 -2.779 RESID 88 (S): HA 4.153 4.153 4.203 -0.050 RESID 88 (S): C 176.823 176.823 175.816 1.007 RESID 88 (S): CA 61.590 61.590 61.952 -0.362 RESID 88 (S): CB 63.085 63.085 63.270 -0.185 RESID 88 (S): H 7.757 7.757 8.053 -0.296 RESID 89 (L): N 121.710 121.710 120.186 1.524 RESID 89 (L): HA 4.168 4.168 4.161 0.007 RESID 89 (L): C 180.006 180.006 178.005 2.001 RESID 89 (L): CA 57.830 57.830 57.344 0.486 RESID 89 (L): CB 43.380 43.380 42.174 1.206 RESID 89 (L): H 8.173 8.173 7.375 0.798 RESID 90 (I): N 119.830 119.830 120.530 -0.700 RESID 90 (I): HA 3.545 3.545 3.390 0.155 RESID 90 (I): C 177.083 177.083 178.491 -1.408 RESID 90 (I): CA 62.910 62.910 64.543 -1.633 RESID 90 (I): CB 36.080 36.080 36.434 -0.354 RESID 90 (I): H 8.424 8.424 8.471 -0.047 RESID 91 (K): N 117.980 117.980 118.017 -0.037 RESID 91 (K): HA 3.901 3.901 3.920 -0.019 RESID 91 (K): C 178.803 178.803 177.886 0.917 RESID 91 (K): CA 59.510 59.510 59.098 0.412 RESID 91 (K): CB 32.760 32.760 32.364 0.396 RESID 91 (K): H 7.569 7.569 8.058 -0.489 RESID 92 (V): N 115.450 115.450 117.695 -2.245 RESID 92 (V): HA 3.928 3.928 4.003 -0.075 RESID 92 (V): C 177.767 177.767 177.696 0.071 RESID 92 (V): CA 64.550 64.550 64.927 -0.377 RESID 92 (V): CB 32.790 32.790 32.610 0.180 RESID 92 (V): H 7.432 7.432 7.663 -0.231 RESID 93 (Q): N 117.250 117.250 119.479 -2.229 RESID 93 (Q): HA 3.997 3.997 3.927 0.070 RESID 93 (Q): C 178.756 178.756 178.943 -0.187 RESID 93 (Q): CA 57.560 57.560 58.033 -0.473 RESID 93 (Q): CB 28.670 28.670 28.241 0.428 RESID 93 (Q): H 8.127 8.127 8.548 -0.421 RESID 94 (I): N 118.013 118.013 119.718 -1.705 RESID 94 (I): HA 3.640 3.640 3.710 -0.070 RESID 94 (I): C 176.252 176.252 178.727 -2.475 RESID 94 (I): CA 64.980 64.980 63.443 1.537 RESID 94 (I): CB 37.130 37.130 36.811 0.319 RESID 94 (I): H 8.390 8.390 7.386 1.004 RESID 95 (S): N 112.220 112.220 116.830 -4.610 RESID 95 (S): HA 4.158 4.158 4.112 0.046 RESID 95 (S): C 174.893 174.893 175.868 -0.975 RESID 95 (S): CA 59.890 59.890 60.897 -1.007 RESID 95 (S): CB 63.170 63.170 62.996 0.174 RESID 95 (S): H 7.227 7.227 8.135 -0.908 RESID 96 (K): N 119.000 119.000 118.734 0.266 RESID 96 (K): HA 4.325 4.325 4.148 0.177 RESID 96 (K): C 175.903 175.903 175.953 -0.050 RESID 96 (K): CA 56.600 56.600 57.203 -0.603 RESID 96 (K): CB 33.940 33.940 33.099 0.841 RESID 96 (K): H 7.250 7.250 7.932 -0.682 RESID 97 (I): N 120.530 120.530 120.300 0.230 RESID 97 (I): HA 4.599 4.599 4.539 0.060 RESID 97 (I): C 173.784 173.784 174.195 -0.411 RESID 97 (I): CA 57.412 57.412 57.925 -0.513 RESID 97 (I): CB 37.560 37.560 40.269 -2.709 RESID 97 (I): H 7.713 7.713 7.349 0.364 RESID 98 (P): HA 4.293 4.293 4.231 0.062 RESID 98 (P): C 178.885 178.885 178.344 0.541 RESID 98 (P): CA 66.320 66.320 65.963 0.357 RESID 98 (P): CB 32.270 32.270 32.071 0.199 RESID 99 (I): N 115.600 115.600 117.792 -2.192 RESID 99 (I): HA 4.292 4.292 3.813 0.479 RESID 99 (I): C 177.025 177.025 177.534 -0.509 RESID 99 (I): CA 63.780 63.780 64.535 -0.755 RESID 99 (I): CB 38.080 38.080 38.006 0.074 RESID 99 (I): H 8.552 8.552 7.946 0.606 RESID 100 (L): N 119.430 119.430 120.537 -1.107 RESID 100 (L): HA 4.223 4.223 3.865 0.358 RESID 100 (L): C 178.223 178.223 178.976 -0.753 RESID 100 (L): CA 57.110 57.110 58.048 -0.938 RESID 100 (L): CB 42.220 42.220 41.193 1.027 RESID 100 (L): H 7.404 7.404 7.660 -0.256 RESID 101 (A): N 121.390 121.390 121.067 0.323 RESID 101 (A): HA 3.917 3.917 3.830 0.087 RESID 101 (A): C 181.827 181.827 179.826 2.001 RESID 101 (A): CA 55.410 55.410 54.836 0.575 RESID 101 (A): CB 17.950 17.950 18.065 -0.115 RESID 101 (A): H 7.839 7.839 7.990 -0.151 RESID 102 (Q): N 115.470 115.470 115.726 -0.256 RESID 102 (Q): HA 4.077 4.077 4.074 0.003 RESID 102 (Q): C 176.572 176.572 176.970 -0.398 RESID 102 (Q): CA 57.580 57.580 57.484 0.096 RESID 102 (Q): CB 28.630 28.630 28.804 -0.174 RESID 102 (Q): H 8.276 8.276 7.856 0.420 RESID 103 (H): N 115.980 115.980 111.264 4.716 RESID 103 (H): HA 5.124 5.124 4.456 0.668 RESID 103 (H): C 175.326 175.326 174.833 0.493 RESID 103 (H): CA 56.350 56.350 54.131 2.219 RESID 103 (H): CB 30.990 30.990 30.367 0.623 RESID 103 (H): H 7.450 7.450 7.633 -0.183 RESID 104 (E): N 122.920 122.920 122.480 0.440 RESID 104 (E): HA 3.813 3.813 3.769 0.044 RESID 104 (E): C 177.960 177.960 177.641 0.319 RESID 104 (E): CA 61.510 61.510 60.304 1.206 RESID 104 (E): CB 29.500 29.500 29.204 0.296 RESID 104 (E): H 7.332 7.332 7.464 -0.132 RESID 105 (S): N 113.180 113.180 115.073 -1.893 RESID 105 (S): HA 4.234 4.234 4.282 -0.048 RESID 105 (S): C 177.512 177.512 177.127 0.385 RESID 105 (S): CA 62.100 62.100 61.149 0.951 RESID 105 (S): CB 62.100 62.100 62.853 -0.753 RESID 105 (S): H 8.931 8.931 8.556 0.375 RESID 106 (F): N 123.770 123.770 121.867 1.903 RESID 106 (F): HA 4.427 4.427 4.491 -0.064 RESID 106 (F): C 178.007 178.007 177.961 0.046 RESID 106 (F): CA 61.390 61.390 58.444 2.946 RESID 106 (F): CB 39.130 39.130 38.042 1.088 RESID 106 (F): H 8.040 8.040 7.897 0.143 RESID 107 (L): N 121.397 121.397 119.882 1.515 RESID 107 (L): HA 4.006 4.006 3.978 0.028 RESID 107 (L): C 178.165 178.165 178.979 -0.814 RESID 107 (L): CA 58.280 58.280 58.543 -0.263 RESID 107 (L): CB 42.169 42.169 41.309 0.860 RESID 107 (L): H 8.481 8.481 7.875 0.606 RESID 108 (R): N 117.450 117.450 118.242 -0.792 RESID 108 (R): HA 4.139 4.139 4.135 0.004 RESID 108 (R): C 178.343 178.343 178.084 0.259 RESID 108 (R): CA 59.580 59.580 59.429 0.151 RESID 108 (R): CB 29.170 29.170 29.412 -0.242 RESID 108 (R): H 8.480 8.480 8.365 0.115 RESID 109 (Q): N 119.098 119.098 119.626 -0.528 RESID 109 (Q): HA 4.075 4.075 4.160 -0.085 RESID 109 (Q): CA 59.295 59.295 58.755 0.540 RESID 109 (Q): CB 29.508 29.508 28.725 0.783 RESID 109 (Q): H 7.886 7.886 7.719 0.167 RESID 110 (K): N 121.110 121.110 121.781 -0.671 RESID 110 (K): HA 3.988 3.988 4.055 -0.067 RESID 110 (K): C 178.368 178.368 178.562 -0.194 RESID 110 (K): CA 61.550 61.550 58.769 2.781 RESID 110 (K): CB 30.260 30.260 31.897 -1.637 RESID 110 (K): H 8.356 8.356 8.418 -0.062 RESID 111 (I): N 116.870 116.870 120.478 -3.608 RESID 111 (I): HA 3.898 3.898 3.760 0.138 RESID 111 (I): C 178.036 178.036 177.223 0.813 RESID 111 (I): CA 65.101 65.101 64.226 0.875 RESID 111 (I): CB 36.915 36.915 37.565 -0.650 RESID 111 (I): H 7.848 7.848 8.255 -0.407 RESID 112 (C): N 123.990 123.990 118.663 5.327 RESID 112 (C): HA 4.081 4.081 4.071 0.010 RESID 112 (C): C 176.276 176.276 176.792 -0.516 RESID 112 (C): CA 65.400 65.400 63.852 1.548 RESID 112 (C): CB 27.370 27.370 27.599 -0.229 RESID 112 (C): H 7.473 7.473 7.656 -0.183 RESID 113 (L): N 120.218 120.218 121.395 -1.177 RESID 113 (L): HA 3.843 3.843 3.735 0.108 RESID 113 (L): C 178.584 178.584 179.019 -0.435 RESID 113 (L): CA 58.520 58.520 58.572 -0.052 RESID 113 (L): CB 42.550 42.550 41.707 0.843 RESID 113 (L): H 8.443 8.443 8.520 -0.077 RESID 114 (M): N 116.910 116.910 116.562 0.348 RESID 114 (M): HA 3.952 3.952 4.103 -0.151 RESID 114 (M): C 178.724 178.724 178.846 -0.122 RESID 114 (M): CA 60.070 60.070 59.495 0.575 RESID 114 (M): CB 32.910 32.910 32.480 0.430 RESID 114 (M): H 8.840 8.840 8.662 0.178 RESID 115 (T): N 115.670 115.670 117.068 -1.398 RESID 115 (T): HA 4.083 4.083 4.057 0.026 RESID 115 (T): C 177.434 177.434 176.485 0.949 RESID 115 (T): CA 66.740 66.740 66.848 -0.108 RESID 115 (T): CB 68.630 68.630 68.681 -0.051 RESID 115 (T): H 8.095 8.095 7.949 0.146 RESID 116 (L): N 125.420 125.420 124.137 1.283 RESID 116 (L): HA 3.855 3.855 4.007 -0.152 RESID 116 (L): C 176.903 176.903 178.190 -1.287 RESID 116 (L): CA 58.936 58.936 57.876 1.060 RESID 116 (L): CB 41.676 41.676 41.210 0.466 RESID 116 (L): H 8.164 8.164 8.175 -0.011 RESID 117 (I): N 114.740 114.740 119.517 -4.777 RESID 117 (I): HA 3.619 3.619 3.454 0.165 RESID 117 (I): C 177.806 177.806 177.773 0.033 RESID 117 (I): CA 64.590 64.590 66.005 -1.415 RESID 117 (I): CB 36.360 36.360 37.517 -1.157 RESID 117 (I): H 8.032 8.032 8.343 -0.311 RESID 118 (E): N 121.200 121.200 120.072 1.128 RESID 118 (E): HA 4.200 4.200 4.057 0.143 RESID 118 (E): C 178.314 178.314 178.983 -0.669 RESID 118 (E): CA 59.980 59.980 60.357 -0.377 RESID 118 (E): CB 29.380 29.380 29.660 -0.280 RESID 118 (E): H 8.176 8.176 8.335 -0.159 RESID 119 (T): N 114.460 114.460 117.138 -2.678 RESID 119 (T): HA 3.917 3.917 4.044 -0.127 RESID 119 (T): C 175.551 175.551 177.035 -1.484 RESID 119 (T): CA 67.470 67.470 67.253 0.217 RESID 119 (T): CB 69.110 69.110 68.560 0.550 RESID 119 (T): H 8.008 8.008 8.315 -0.307 RESID 120 (V): N 118.050 118.050 121.944 -3.894 RESID 120 (V): HA 3.620 3.620 3.685 -0.065 RESID 120 (V): C 178.213 178.213 177.767 0.446 RESID 120 (V): CA 66.020 66.020 66.513 -0.493 RESID 120 (V): CB 31.830 31.830 31.670 0.160 RESID 120 (V): H 7.800 7.800 8.330 -0.530 RESID 121 (F): N 118.360 118.360 121.321 -2.961 RESID 121 (F): HA 4.220 4.220 4.260 -0.040 RESID 121 (F): C 178.739 178.739 176.904 1.835 RESID 121 (F): CA 61.540 61.540 61.226 0.314 RESID 121 (F): CB 40.130 40.130 39.423 0.707 RESID 121 (F): H 8.370 8.370 8.364 0.006 RESID 122 (V): N 118.710 118.710 118.833 -0.123 RESID 122 (V): HA 3.625 3.625 3.576 0.049 RESID 122 (V): C 178.247 178.247 177.424 0.823 RESID 122 (V): CA 65.850 65.850 65.247 0.603 RESID 122 (V): CB 31.881 31.881 32.015 -0.134 RESID 122 (V): H 8.959 8.959 8.290 0.669 RESID 123 (K): N 115.960 115.960 117.166 -1.206 RESID 123 (K): HA 4.316 4.316 4.299 0.017 RESID 123 (K): C 176.148 176.148 175.597 0.551 RESID 123 (K): CA 56.530 56.530 55.787 0.743 RESID 123 (K): CB 32.030 32.030 32.460 -0.430 RESID 123 (K): H 7.688 7.688 7.815 -0.127 RESID 124 (N): N 117.440 117.440 115.983 1.457 RESID 124 (N): HA 4.344 4.344 4.443 -0.099 RESID 124 (N): C 174.205 174.205 174.404 -0.199 RESID 124 (N): CA 53.920 53.920 53.742 0.178 RESID 124 (N): CB 37.070 37.070 37.279 -0.209 RESID 124 (N): H 7.560 7.560 7.518 0.042 RESID 125 (I): N 116.780 116.780 116.283 0.497 RESID 125 (I): HA 4.110 4.110 4.016 0.094 RESID 125 (I): C 175.909 175.909 176.041 -0.132 RESID 125 (I): CA 61.570 61.570 62.059 -0.489 RESID 125 (I): CB 39.970 39.970 37.887 2.083 RESID 125 (I): H 7.658 7.658 7.297 0.361 RESID 126 (R): N 122.400 122.400 123.947 -1.547 RESID 126 (R): HA 4.631 4.631 4.481 0.150 RESID 126 (R): C 175.296 175.296 175.149 0.147 RESID 126 (R): CA 55.210 55.210 56.117 -0.907 RESID 126 (R): CB 31.217 31.217 31.730 -0.513 RESID 126 (R): H 8.658 8.658 8.666 -0.008 RESID 127 (M): N 119.870 119.870 119.173 0.697 RESID 127 (M): HA 5.412 5.412 5.310 0.102 RESID 127 (M): C 174.169 174.169 174.147 0.022 RESID 127 (M): CA 55.130 55.130 54.248 0.882 RESID 127 (M): CB 35.300 35.300 35.297 0.003 RESID 127 (M): H 7.487 7.487 7.641 -0.154 RESID 128 (L): N 124.940 124.940 125.265 -0.325 RESID 128 (L): HA 4.890 4.890 4.966 -0.076 RESID 128 (L): C 174.857 174.857 174.793 0.064 RESID 128 (L): CA 54.170 54.170 53.647 0.523 RESID 128 (L): CB 46.090 46.090 47.312 -1.222 RESID 128 (L): H 8.961 8.961 8.992 -0.031 RESID 129 (S): N 119.080 119.080 114.384 4.696 RESID 129 (S): HA 5.503 5.503 5.122 0.381 RESID 129 (S): C 176.225 176.225 175.552 0.673 RESID 129 (S): CA 56.630 56.630 57.012 -0.382 RESID 129 (S): CB 66.030 66.030 65.245 0.785 RESID 129 (S): H 9.512 9.512 8.252 1.260 RESID 130 (F): N 120.530 120.530 123.041 -2.511 RESID 130 (F): HA 4.440 4.440 4.119 0.321 RESID 130 (F): C 179.046 179.046 177.581 1.465 RESID 130 (F): CA 58.730 58.730 59.872 -1.142 RESID 130 (F): CB 36.520 36.520 38.100 -1.580 RESID 130 (F): H 8.712 8.712 9.281 -0.569 RESID 131 (E): N 121.180 121.180 120.571 0.609 RESID 131 (E): HA 4.025 4.025 3.776 0.249 RESID 131 (E): C 178.039 178.039 178.180 -0.141 RESID 131 (E): CA 59.870 59.870 60.629 -0.759 RESID 131 (E): CB 29.470 29.470 29.406 0.064 RESID 131 (E): H 8.961 8.961 8.669 0.292 RESID 132 (D): N 120.930 120.930 119.168 1.762 RESID 132 (D): HA 4.397 4.397 4.410 -0.013 RESID 132 (D): C 180.369 180.369 178.698 1.671 RESID 132 (D): CA 57.690 57.690 57.090 0.599 RESID 132 (D): CB 40.740 40.740 40.586 0.154 RESID 132 (D): H 8.369 8.369 7.756 0.613 RESID 133 (I): N 120.360 120.360 119.333 1.027 RESID 133 (I): HA 3.509 3.509 3.575 -0.066 RESID 133 (I): C 178.895 178.895 178.060 0.835 RESID 133 (I): CA 66.280 66.280 65.623 0.657 RESID 133 (I): CB 37.530 37.530 37.747 -0.217 RESID 133 (I): H 8.062 8.062 8.135 -0.073 RESID 134 (S): N 120.050 120.050 117.092 2.958 RESID 134 (S): HA 4.074 4.074 4.184 -0.110 RESID 134 (S): C 176.934 176.934 176.241 0.693 RESID 134 (S): CA 61.240 61.240 61.433 -0.193 RESID 134 (S): CB 63.400 63.400 63.024 0.376 RESID 134 (S): H 8.823 8.823 8.418 0.405 RESID 135 (K): N 119.060 119.060 120.857 -1.797 RESID 135 (K): HA 3.930 3.930 3.904 0.026 RESID 135 (K): C 178.986 178.986 178.209 0.777 RESID 135 (K): CA 59.270 59.270 58.087 1.183 RESID 135 (K): CB 32.470 32.470 31.790 0.681 RESID 135 (K): H 8.258 8.258 7.922 0.336 RESID 136 (A): N 118.350 118.350 119.299 -0.949 RESID 136 (A): HA 4.202 4.202 4.076 0.126 RESID 136 (A): C 178.653 178.653 177.375 1.278 RESID 136 (A): CA 54.480 54.480 53.742 0.738 RESID 136 (A): CB 18.841 18.841 19.121 -0.280 RESID 136 (A): H 7.538 7.538 7.914 -0.376 RESID 137 (T): N 101.770 101.770 108.045 -6.275 RESID 137 (T): HA 4.274 4.274 4.308 -0.034 RESID 137 (T): C 172.932 172.932 174.725 -1.793 RESID 137 (T): CA 61.990 61.990 62.317 -0.327 RESID 137 (T): CB 71.200 71.200 70.859 0.341 RESID 137 (T): H 7.777 7.777 7.200 0.577 RESID 138 (H): N 113.660 113.660 116.234 -2.574 RESID 138 (H): HA 3.959 3.959 4.147 -0.188 RESID 138 (H): C 173.700 173.700 174.106 -0.406 RESID 138 (H): CA 56.330 56.330 57.696 -1.366 RESID 138 (H): CB 25.410 25.410 26.388 -0.978 RESID 138 (H): H 7.567 7.567 8.126 -0.559 RESID 139 (L): N 120.070 120.070 121.055 -0.985 RESID 139 (L): HA 4.843 4.843 4.747 0.096 RESID 139 (L): C 174.376 174.376 175.932 -1.556 RESID 139 (L): CA 51.870 51.870 52.287 -0.417 RESID 139 (L): CB 44.750 44.750 42.055 2.695 RESID 139 (L): H 7.513 7.513 7.405 0.108 RESID 140 (P): HA 4.391 4.391 4.612 -0.221 RESID 140 (P): C 177.985 177.985 178.067 -0.082 RESID 140 (P): CA 62.390 62.390 62.368 0.022 RESID 140 (P): CB 32.070 32.070 32.639 -0.569 RESID 141 (K): N 123.930 123.930 120.276 3.654 RESID 141 (K): HA 3.819 3.819 3.877 -0.058 RESID 141 (K): C 178.083 178.083 178.279 -0.196 RESID 141 (K): CA 60.830 60.830 60.008 0.822 RESID 141 (K): CB 31.890 31.890 31.959 -0.069 RESID 141 (K): H 8.950 8.950 8.764 0.186 RESID 142 (D): N 114.510 114.510 115.353 -0.843 RESID 142 (D): HA 4.495 4.495 4.521 -0.026 RESID 142 (D): C 176.656 176.656 176.679 -0.023 RESID 142 (D): CA 55.590 55.590 55.703 -0.113 RESID 142 (D): CB 39.740 39.740 40.810 -1.070 RESID 142 (D): H 8.491 8.491 8.325 0.166 RESID 143 (N): N 116.400 116.400 115.568 0.832 RESID 143 (N): HA 5.066 5.066 4.632 0.434 RESID 143 (N): C 175.954 175.954 176.400 -0.446 RESID 143 (N): CA 53.220 53.220 53.421 -0.201 RESID 143 (N): CB 40.950 40.950 40.609 0.341 RESID 143 (N): H 8.191 8.191 7.775 0.416 RESID 144 (V): N 120.490 120.490 121.735 -1.245 RESID 144 (V): HA 3.323 3.323 3.501 -0.178 RESID 144 (V): C 176.423 176.423 175.861 0.562 RESID 144 (V): CA 66.990 66.990 65.324 1.666 RESID 144 (V): CB 31.440 31.440 31.787 -0.347 RESID 144 (V): H 7.472 7.472 8.200 -0.728 RESID 145 (E): N 122.340 122.340 118.734 3.606 RESID 145 (E): HA 3.261 3.261 3.478 -0.217 RESID 145 (E): C 177.853 177.853 178.176 -0.323 RESID 145 (E): CA 60.830 60.830 59.101 1.729 RESID 145 (E): CB 28.810 28.810 28.184 0.625 RESID 145 (E): H 9.141 9.141 8.157 0.984 RESID 146 (H): N 116.970 116.970 118.343 -1.373 RESID 146 (H): HA 4.174 4.174 4.414 -0.240 RESID 146 (H): C 177.947 177.947 177.690 0.257 RESID 146 (H): CA 59.540 59.540 57.204 2.336 RESID 146 (H): CB 30.450 30.450 29.371 1.079 RESID 146 (H): H 8.162 8.162 7.342 0.820 RESID 147 (L): N 120.670 120.670 120.673 -0.003 RESID 147 (L): HA 3.960 3.960 4.187 -0.227 RESID 147 (L): C 178.427 178.427 178.546 -0.119 RESID 147 (L): CA 58.270 58.270 57.949 0.321 RESID 147 (L): CB 41.736 41.736 41.561 0.175 RESID 147 (L): H 7.336 7.336 7.531 -0.195 RESID 148 (V): N 118.060 118.060 116.081 1.979 RESID 148 (V): HA 3.223 3.223 3.717 -0.494 RESID 148 (V): C 177.801 177.801 178.229 -0.428 RESID 148 (V): CA 66.961 66.961 65.393 1.568 RESID 148 (V): CB 31.010 31.010 30.668 0.342 RESID 148 (V): H 8.172 8.172 7.472 0.700 RESID 149 (M): N 117.770 117.770 120.360 -2.590 RESID 149 (M): HA 4.123 4.123 4.027 0.096 RESID 149 (M): C 179.823 179.823 178.591 1.232 RESID 149 (M): CA 58.630 58.630 59.511 -0.881 RESID 149 (M): CB 31.496 31.496 32.174 -0.678 RESID 149 (M): H 8.585 8.585 8.534 0.051 RESID 150 (R): N 121.900 121.900 118.936 2.964 RESID 150 (R): HA 4.094 4.094 4.111 -0.017 RESID 150 (R): C 177.928 177.928 178.595 -0.667 RESID 150 (R): CA 58.150 58.150 58.314 -0.164 RESID 150 (R): CB 28.750 28.750 29.520 -0.770 RESID 150 (R): H 8.160 8.160 8.270 -0.110 RESID 151 (A): N 121.710 121.710 121.888 -0.178 RESID 151 (A): HA 3.798 3.798 4.042 -0.244 RESID 151 (A): C 179.518 179.518 179.521 -0.003 RESID 151 (A): CA 55.740 55.740 55.098 0.642 RESID 151 (A): CB 17.890 17.890 17.948 -0.058 RESID 151 (A): H 8.165 8.165 7.930 0.235 RESID 152 (I): N 118.590 118.590 118.418 0.172 RESID 152 (I): HA 4.382 4.382 3.831 0.551 RESID 152 (I): C 181.439 181.439 178.995 2.444 RESID 152 (I): CA 64.560 64.560 64.396 0.164 RESID 152 (I): CB 38.700 38.700 37.835 0.865 RESID 152 (I): H 8.331 8.331 7.577 0.754 RESID 153 (S): N 120.250 120.250 117.064 3.186 RESID 153 (S): HA 4.279 4.279 4.212 0.067 RESID 153 (S): C 176.745 176.745 176.226 0.519 RESID 153 (S): CA 62.040 62.040 61.462 0.578 RESID 153 (S): CB 62.930 62.930 62.949 -0.019 RESID 153 (S): H 8.756 8.756 7.729 1.026 RESID 154 (L): N 119.480 119.480 118.673 0.807 RESID 154 (L): HA 4.345 4.345 4.370 -0.025 RESID 154 (L): C 177.351 177.351 177.129 0.222 RESID 154 (L): CA 55.455 55.455 55.209 0.246 RESID 154 (L): CB 44.000 44.000 41.512 2.488 RESID 154 (L): H 8.129 8.129 8.213 -0.084 RESID 155 (G): N 106.990 106.990 106.732 0.258 RESID 155 (G): C 174.867 174.867 175.226 -0.359 RESID 155 (G): CA 45.800 45.800 46.216 -0.416 RESID 155 (G): H 8.023 8.023 7.933 0.090 RESID 156 (L): N 116.510 116.510 118.275 -1.765 RESID 156 (L): HA 4.260 4.260 3.985 0.275 RESID 156 (L): C 175.387 175.387 176.111 -0.724 RESID 156 (L): CA 55.930 55.930 56.071 -0.141 RESID 156 (L): CB 43.220 43.220 42.080 1.140 RESID 156 (L): H 8.101 8.101 7.674 0.427 RESID 157 (L): N 112.790 112.790 111.158 1.632 RESID 157 (L): HA 5.000 5.000 4.827 0.173 RESID 157 (L): C 175.382 175.382 174.775 0.607 RESID 157 (L): CA 53.640 53.640 53.774 -0.134 RESID 157 (L): CB 46.560 46.560 45.013 1.548 RESID 157 (L): H 7.194 7.194 7.296 -0.102 RESID 158 (K): N 121.010 121.010 120.756 0.254 RESID 158 (K): HA 4.795 4.795 4.883 -0.088 RESID 158 (K): C 175.461 175.461 175.413 0.048 RESID 158 (K): CA 56.060 56.060 55.634 0.426 RESID 158 (K): CB 36.190 36.190 34.600 1.590 RESID 158 (K): H 9.056 9.056 8.882 0.174 RESID 159 (G): N 109.800 109.800 111.249 -1.449 RESID 159 (G): C 170.992 170.992 172.891 -1.899 RESID 159 (G): CA 46.140 46.140 45.216 0.924 RESID 159 (G): H 8.287 8.287 8.071 0.216 RESID 160 (S): N 112.940 112.940 114.403 -1.463 RESID 160 (S): HA 4.780 4.780 4.760 0.020 RESID 160 (S): C 172.525 172.525 173.461 -0.936 RESID 160 (S): CA 56.840 56.840 57.323 -0.483 RESID 160 (S): CB 65.660 65.660 66.098 -0.438 RESID 160 (S): H 8.847 8.847 8.763 0.084 RESID 161 (I): N 123.020 123.020 124.852 -1.832 RESID 161 (I): HA 4.406 4.406 4.087 0.319 RESID 161 (I): C 174.457 174.457 176.118 -1.661 RESID 161 (I): CA 61.419 61.419 60.982 0.437 RESID 161 (I): CB 40.228 40.228 38.358 1.870 RESID 161 (I): H 8.867 8.867 8.766 0.101 RESID 162 (D): N 128.130 128.130 130.958 -2.828 RESID 162 (D): HA 4.916 4.916 4.718 0.198 RESID 162 (D): C 176.575 176.575 176.815 -0.240 RESID 162 (D): CA 51.740 51.740 52.252 -0.512 RESID 162 (D): CB 41.140 41.140 40.124 1.016 RESID 162 (D): H 8.955 8.955 8.615 0.340 RESID 163 (Q): N 123.480 123.480 123.099 0.381 RESID 163 (Q): HA 3.853 3.853 4.118 -0.265 RESID 163 (Q): C 177.627 177.627 177.889 -0.262 RESID 163 (Q): CA 59.210 59.210 59.079 0.131 RESID 163 (Q): CB 28.920 28.920 28.508 0.412 RESID 163 (Q): H 8.982 8.982 8.043 0.939 RESID 164 (V): N 119.220 119.220 118.839 0.381 RESID 164 (V): HA 3.683 3.683 3.864 -0.181 RESID 164 (V): C 177.519 177.519 176.612 0.907 RESID 164 (V): CA 65.770 65.770 64.347 1.423 RESID 164 (V): CB 31.930 31.930 31.503 0.427 RESID 164 (V): H 7.974 7.974 8.380 -0.406 RESID 165 (N): N 114.430 114.430 117.173 -2.743 RESID 165 (N): HA 4.601 4.601 4.680 -0.079 RESID 165 (N): C 172.795 172.795 174.219 -1.424 RESID 165 (N): CA 52.900 52.900 53.061 -0.161 RESID 165 (N): CB 38.830 38.830 39.451 -0.621 RESID 165 (N): H 7.502 7.502 7.622 -0.119 RESID 166 (E): N 116.970 116.970 114.149 2.821 RESID 166 (E): HA 2.014 2.014 2.414 -0.400 RESID 166 (E): C 174.562 174.562 173.439 1.123 RESID 166 (E): CA 56.228 56.228 56.760 -0.531 RESID 166 (E): CB 26.816 26.816 26.802 0.014 RESID 166 (E): H 7.268 7.268 7.700 -0.432 RESID 167 (L): N 117.360 117.360 116.463 0.897 RESID 167 (L): HA 4.998 4.998 4.969 0.029 RESID 167 (L): C 175.659 175.659 175.346 0.313 RESID 167 (L): CA 53.670 53.670 53.586 0.084 RESID 167 (L): CB 47.310 47.310 47.022 0.288 RESID 167 (L): H 7.699 7.699 7.538 0.161 RESID 168 (V): N 125.350 125.350 118.006 7.344 RESID 168 (V): HA 4.839 4.839 4.759 0.080 RESID 168 (V): C 174.792 174.792 174.682 0.110 RESID 168 (V): CA 61.130 61.130 60.987 0.143 RESID 168 (V): CB 34.349 34.349 35.944 -1.595 RESID 168 (V): H 9.445 9.445 9.168 0.277 RESID 169 (T): N 123.020 123.020 122.306 0.714 RESID 169 (T): HA 4.869 4.869 5.090 -0.221 RESID 169 (T): C 173.876 173.876 173.897 -0.021 RESID 169 (T): CA 61.580 61.580 61.933 -0.353 RESID 169 (T): CB 69.750 69.750 69.909 -0.159 RESID 169 (T): H 8.824 8.824 9.110 -0.286 RESID 170 (I): N 126.700 126.700 127.728 -1.028 RESID 170 (I): HA 4.542 4.542 4.277 0.265 RESID 170 (I): C 175.672 175.672 175.676 -0.004 RESID 170 (I): CA 60.330 60.330 60.754 -0.424 RESID 170 (I): CB 39.610 39.610 39.603 0.007 RESID 170 (I): H 8.911 8.911 8.974 -0.063 RESID 171 (S): N 122.780 122.780 119.125 3.655 RESID 171 (S): HA 4.670 4.670 4.783 -0.113 RESID 171 (S): C 174.700 174.700 173.327 1.373 RESID 171 (S): CA 58.280 58.280 58.882 -0.602 RESID 171 (S): CB 64.560 64.560 65.317 -0.757 RESID 171 (S): H 9.242 9.242 9.188 0.054 RESID 172 (W): N 123.970 123.970 120.164 3.806 RESID 172 (W): HA 4.635 4.635 4.876 -0.241 RESID 172 (W): C 172.618 172.618 173.313 -0.695 RESID 172 (W): CA 58.910 58.910 57.986 0.924 RESID 172 (W): CB 31.650 31.650 32.214 -0.564 RESID 172 (W): H 7.929 7.929 7.695 0.234 RESID 173 (V): N 123.660 123.660 122.960 0.700 RESID 173 (V): HA 4.130 4.130 4.008 0.122 RESID 173 (V): C 170.746 170.746 173.426 -2.680 RESID 173 (V): CA 59.100 59.100 59.632 -0.532 RESID 173 (V): CB 35.220 35.220 34.982 0.238 RESID 173 (V): H 6.764 6.764 7.465 -0.701 RESID 174 (Q): N 126.430 126.430 126.376 0.054 RESID 174 (Q): HA 3.606 3.606 4.015 -0.409 RESID 174 (Q): C 172.955 172.955 173.975 -1.020 RESID 174 (Q): CA 54.050 54.050 54.609 -0.559 RESID 174 (Q): CB 29.760 29.760 28.194 1.567 RESID 174 (Q): H 7.071 7.071 7.957 -0.886 RESID 175 (P): HA 3.861 3.861 3.094 0.767 RESID 175 (P): C 175.955 175.955 175.985 -0.030 RESID 175 (P): CA 62.750 62.750 62.627 0.123 RESID 175 (P): CB 32.400 32.400 31.740 0.660 N HA C CA CB H RESID 4 (D): ----- ----- 1.311 2.263 -0.776 ----- RESID 5 (F): -0.545 -0.409 0.909 0.726 -0.559 -1.111 RESID 6 (N): -3.993 -0.060 -0.474 -0.153 0.758 -0.860 RESID 7 (S): -4.038 0.023 1.248 -0.744 -0.456 -0.769 RESID 8 (F): -0.549 -0.408 0.465 1.530 -0.249 0.118 RESID 9 (Y): 1.388 0.095 -0.498 -0.545 0.320 -0.600 RESID 10 (Y): -0.576 0.068 2.363 0.916 0.058 0.490 RESID 11 (T): -2.335 0.043 ----- -0.687 0.628 0.351 RESID 12 (S): 2.259 -0.621 -0.692 0.786 -0.237 0.091 RESID 13 (L): -0.551 -0.096 1.594 0.555 -0.183 -0.129 RESID 14 (L): -0.277 0.309 1.627 -0.192 -0.346 -0.823 RESID 15 (Y): 1.899 0.101 -0.972 -0.488 -0.515 -0.268 RESID 16 (L): 0.609 -0.131 0.049 -0.497 0.615 0.603 RESID 17 (S): -0.576 0.184 -0.741 -0.469 0.077 -0.345 RESID 18 (T): -0.478 0.291 -0.689 -1.017 0.605 -0.352 RESID 19 (L): 0.305 -0.009 0.556 0.173 -0.498 -0.028 RESID 20 (E): 2.400 0.344 -0.503 -1.127 0.265 -0.059 RESID 21 (P): ----- 0.064 -0.048 0.591 0.178 ----- RESID 22 (S): -2.248 -0.014 0.113 -0.541 0.383 -0.195 RESID 23 (T): 2.951 0.363 -0.491 -0.247 2.017 -0.013 RESID 24 (S): 4.248 0.365 -0.568 -1.387 0.584 -0.263 RESID 25 (I): 2.418 0.341 0.039 -0.118 0.763 0.209 RESID 26 (T): 0.584 0.018 -0.048 0.281 1.223 0.402 RESID 27 (L): 0.952 0.063 0.585 0.418 -0.278 0.247 RESID 28 (A): -1.555 0.229 -1.541 0.309 0.028 0.206 RESID 29 (E): 0.085 0.014 0.660 0.180 0.438 -0.320 RESID 30 (R): 0.716 -0.028 -1.289 0.664 0.903 0.078 RESID 31 (Q): -1.366 0.019 -0.525 -0.229 0.099 0.246 RESID 32 (Q): -0.859 -0.023 -1.051 -0.005 -0.008 -0.075 RESID 33 (L): -1.841 0.297 0.995 0.759 0.369 -0.659 RESID 34 (A): -0.843 -0.216 0.925 0.245 0.819 -0.261 RESID 35 (Y): 1.207 -0.104 -0.841 -0.007 0.383 -0.117 RESID 36 (D): 0.903 0.003 1.887 0.284 -0.417 0.604 RESID 37 (L): 2.768 0.179 -0.331 0.034 0.815 0.515 RESID 38 (S): 1.114 -0.447 -2.619 -2.763 0.673 -0.228 RESID 39 (I): -1.067 -0.237 -1.661 -0.734 -1.172 -0.121 RESID 40 (S): -0.901 0.317 -1.776 0.022 -0.127 -0.560 RESID 41 (A): -1.102 -0.120 0.393 -0.439 0.131 0.066 RESID 42 (L): -2.176 -0.475 0.614 1.706 -0.042 0.351 RESID 43 (L): -3.813 -0.155 -1.265 -1.225 -0.810 -0.447 RESID 44 (G): 1.267 ----- 3.174 2.082 ----- -0.337 RESID 45 (D): 4.115 0.337 -0.226 -1.092 -1.234 1.145 RESID 46 (K): -2.134 0.827 -1.111 -2.043 1.538 0.843 RESID 47 (I): 3.402 0.001 -1.822 -0.851 -1.534 -1.162 RESID 48 (Y): 3.680 -0.295 -0.593 0.301 -0.394 0.481 RESID 49 (N): -3.435 0.263 0.488 -0.234 0.987 0.234 RESID 50 (F): 5.244 0.169 0.083 -0.891 -0.550 1.160 RESID 51 (G): -1.356 ----- -0.073 0.930 ----- 0.377 RESID 52 (E): -0.710 -0.124 -0.892 0.846 0.714 0.116 RESID 53 (L): -3.119 0.088 -0.685 -0.153 0.923 -0.501 RESID 54 (L): -3.135 -0.383 1.831 1.960 0.188 0.197 RESID 55 (H): -0.567 -0.182 -0.483 0.105 -1.914 -0.059 RESID 56 (H): 3.448 -0.220 1.475 2.479 -0.145 0.282 RESID 57 (P): ----- 0.018 1.108 0.469 0.519 ----- RESID 58 (I): 4.687 0.484 0.981 -1.133 0.564 4.264 RESID 59 (M): 5.220 -0.252 1.079 -1.294 -1.507 0.138 RESID 60 (E): -2.144 0.133 0.217 -0.482 0.478 -0.070 RESID 61 (T): -2.796 0.043 -0.051 -0.127 0.506 -0.089 RESID 62 (I): -1.180 0.032 -0.292 0.219 0.528 -0.326 RESID 63 (V): 2.214 -0.400 -0.998 -0.202 -0.113 -0.347 RESID 64 (N): 2.133 0.082 -0.454 -0.082 -0.648 0.355 RESID 65 (D): 1.269 -0.002 0.629 0.375 0.554 -0.315 RESID 66 (S): ----- 0.225 0.758 -0.457 -0.267 -1.928 RESID 67 (N): 0.605 0.088 -0.462 -0.005 -0.266 0.861 RESID 68 (Y): 0.611 0.363 -0.527 -0.157 -0.500 0.000 RESID 69 (D): -0.029 0.017 0.855 0.825 -0.136 -0.940 RESID 70 (W): -1.212 -0.322 -1.635 -0.574 -0.718 0.689 RESID 71 (L): 2.940 -0.729 0.069 0.321 0.539 -0.650 RESID 72 (F): -2.405 -0.134 1.524 0.720 -0.086 -0.538 RESID 73 (Q): -0.350 0.364 0.800 0.174 -0.471 -0.160 RESID 74 (L): 0.833 -0.006 -0.567 0.529 -0.035 0.058 RESID 75 (L): -0.682 -0.318 1.779 0.403 0.999 -0.084 RESID 76 (N): -1.044 0.308 -0.453 0.754 1.176 -0.056 RESID 77 (A): -0.945 0.164 0.137 0.556 -0.917 0.330 RESID 78 (L): -1.379 -0.092 -1.326 1.231 -0.011 -0.474 RESID 79 (T): -1.294 -0.042 -0.655 0.936 0.662 -0.103 RESID 80 (V): -5.071 0.351 -0.437 -1.781 0.540 -0.241 RESID 81 (G): 3.303 ----- -0.438 1.723 ----- -0.098 RESID 82 (D): -2.999 -0.015 -1.105 0.356 0.148 0.134 RESID 83 (F): 0.398 -0.298 1.203 1.731 0.963 -0.158 RESID 84 (D): -0.649 0.334 0.715 0.618 0.262 1.279 RESID 85 (K): 2.305 0.080 -0.426 -0.546 0.104 -0.216 RESID 86 (F): -2.668 -0.256 -1.064 0.811 1.086 -0.452 RESID 87 (D): -1.409 0.160 -0.012 0.286 1.354 -0.083 RESID 88 (S): -2.779 -0.050 1.007 -0.362 -0.185 -0.296 RESID 89 (L): 1.524 0.007 2.001 0.486 1.206 0.798 RESID 90 (I): -0.700 0.155 -1.408 -1.633 -0.354 -0.047 RESID 91 (K): -0.037 -0.019 0.917 0.412 0.396 -0.489 RESID 92 (V): -2.245 -0.075 0.071 -0.377 0.180 -0.231 RESID 93 (Q): -2.229 0.070 -0.187 -0.473 0.428 -0.421 RESID 94 (I): -1.705 -0.070 -2.475 1.537 0.319 1.004 RESID 95 (S): -4.610 0.046 -0.975 -1.007 0.174 -0.908 RESID 96 (K): 0.266 0.177 -0.050 -0.603 0.841 -0.682 RESID 97 (I): 0.230 0.060 -0.411 -0.513 -2.709 0.364 RESID 98 (P): ----- 0.062 0.541 0.357 0.199 ----- RESID 99 (I): -2.192 0.479 -0.509 -0.755 0.074 0.606 RESID 100 (L): -1.107 0.358 -0.753 -0.938 1.027 -0.256 RESID 101 (A): 0.323 0.087 2.001 0.575 -0.115 -0.151 RESID 102 (Q): -0.256 0.003 -0.398 0.096 -0.174 0.420 RESID 103 (H): 4.716 0.668 0.493 2.219 0.623 -0.183 RESID 104 (E): 0.440 0.044 0.319 1.206 0.296 -0.132 RESID 105 (S): -1.893 -0.048 0.385 0.951 -0.753 0.375 RESID 106 (F): 1.903 -0.064 0.046 2.946 1.088 0.143 RESID 107 (L): 1.515 0.028 -0.814 -0.263 0.860 0.606 RESID 108 (R): -0.792 0.004 0.259 0.151 -0.242 0.115 RESID 109 (Q): -0.528 -0.085 ----- 0.540 0.783 0.167 RESID 110 (K): -0.671 -0.067 -0.194 2.781 -1.637 -0.062 RESID 111 (I): -3.608 0.138 0.813 0.875 -0.650 -0.407 RESID 112 (C): 5.327 0.010 -0.516 1.548 -0.229 -0.183 RESID 113 (L): -1.177 0.108 -0.435 -0.052 0.843 -0.077 RESID 114 (M): 0.348 -0.151 -0.122 0.575 0.430 0.178 RESID 115 (T): -1.398 0.026 0.949 -0.108 -0.051 0.146 RESID 116 (L): 1.283 -0.152 -1.287 1.060 0.466 -0.011 RESID 117 (I): -4.777 0.165 0.033 -1.415 -1.157 -0.311 RESID 118 (E): 1.128 0.143 -0.669 -0.377 -0.280 -0.159 RESID 119 (T): -2.678 -0.127 -1.484 0.217 0.550 -0.307 RESID 120 (V): -3.894 -0.065 0.446 -0.493 0.160 -0.530 RESID 121 (F): -2.961 -0.040 1.835 0.314 0.707 0.006 RESID 122 (V): -0.123 0.049 0.823 0.603 -0.134 0.669 RESID 123 (K): -1.206 0.017 0.551 0.743 -0.430 -0.127 RESID 124 (N): 1.457 -0.099 -0.199 0.178 -0.209 0.042 RESID 125 (I): 0.497 0.094 -0.132 -0.489 2.083 0.361 RESID 126 (R): -1.547 0.150 0.147 -0.907 -0.513 -0.008 RESID 127 (M): 0.697 0.102 0.022 0.882 0.003 -0.154 RESID 128 (L): -0.325 -0.076 0.064 0.523 -1.222 -0.031 RESID 129 (S): 4.696 0.381 0.673 -0.382 0.785 1.260 RESID 130 (F): -2.511 0.321 1.465 -1.142 -1.580 -0.569 RESID 131 (E): 0.609 0.249 -0.141 -0.759 0.064 0.292 RESID 132 (D): 1.762 -0.013 1.671 0.599 0.154 0.613 RESID 133 (I): 1.027 -0.066 0.835 0.657 -0.217 -0.073 RESID 134 (S): 2.958 -0.110 0.693 -0.193 0.376 0.405 RESID 135 (K): -1.797 0.026 0.777 1.183 0.681 0.336 RESID 136 (A): -0.949 0.126 1.278 0.738 -0.280 -0.376 RESID 137 (T): -6.275 -0.034 -1.793 -0.327 0.341 0.577 RESID 138 (H): -2.574 -0.188 -0.406 -1.366 -0.978 -0.559 RESID 139 (L): -0.985 0.096 -1.556 -0.417 2.695 0.108 RESID 140 (P): ----- -0.221 -0.082 0.022 -0.569 ----- RESID 141 (K): 3.654 -0.058 -0.196 0.822 -0.069 0.186 RESID 142 (D): -0.843 -0.026 -0.023 -0.113 -1.070 0.166 RESID 143 (N): 0.832 0.434 -0.446 -0.201 0.341 0.416 RESID 144 (V): -1.245 -0.178 0.562 1.666 -0.347 -0.728 RESID 145 (E): 3.606 -0.217 -0.323 1.729 0.625 0.984 RESID 146 (H): -1.373 -0.240 0.257 2.336 1.079 0.820 RESID 147 (L): -0.003 -0.227 -0.119 0.321 0.175 -0.195 RESID 148 (V): 1.979 -0.494 -0.428 1.568 0.342 0.700 RESID 149 (M): -2.590 0.096 1.232 -0.881 -0.678 0.051 RESID 150 (R): 2.964 -0.017 -0.667 -0.164 -0.770 -0.110 RESID 151 (A): -0.178 -0.244 -0.003 0.642 -0.058 0.235 RESID 152 (I): 0.172 0.551 2.444 0.164 0.865 0.754 RESID 153 (S): 3.186 0.067 0.519 0.578 -0.019 1.026 RESID 154 (L): 0.807 -0.025 0.222 0.246 2.488 -0.084 RESID 155 (G): 0.258 ----- -0.359 -0.416 ----- 0.090 RESID 156 (L): -1.765 0.275 -0.724 -0.141 1.140 0.427 RESID 157 (L): 1.632 0.173 0.607 -0.134 1.548 -0.102 RESID 158 (K): 0.254 -0.088 0.048 0.426 1.590 0.174 RESID 159 (G): -1.449 ----- -1.899 0.924 ----- 0.216 RESID 160 (S): -1.463 0.020 -0.936 -0.483 -0.438 0.084 RESID 161 (I): -1.832 0.319 -1.661 0.437 1.870 0.101 RESID 162 (D): -2.828 0.198 -0.240 -0.512 1.016 0.340 RESID 163 (Q): 0.381 -0.265 -0.262 0.131 0.412 0.939 RESID 164 (V): 0.381 -0.181 0.907 1.423 0.427 -0.406 RESID 165 (N): -2.743 -0.079 -1.424 -0.161 -0.621 -0.119 RESID 166 (E): 2.821 -0.400 1.123 -0.531 0.014 -0.432 RESID 167 (L): 0.897 0.029 0.313 0.084 0.288 0.161 RESID 168 (V): 7.344 0.080 0.110 0.143 -1.595 0.277 RESID 169 (T): 0.714 -0.221 -0.021 -0.353 -0.159 -0.286 RESID 170 (I): -1.028 0.265 -0.004 -0.424 0.007 -0.063 RESID 171 (S): 3.655 -0.113 1.373 -0.602 -0.757 0.054 RESID 172 (W): 3.806 -0.241 -0.695 0.924 -0.564 0.234 RESID 173 (V): 0.700 0.122 -2.680 -0.532 0.238 -0.701 RESID 174 (Q): 0.054 -0.409 -1.020 -0.559 1.567 -0.886 RESID 175 (P): ----- 0.767 -0.030 0.123 0.660 ----- DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 165 Average Difference: 0.042 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 177 Average Difference: -0.024 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 170 Average Difference: 0.003 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 173 Average Difference: -0.152 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 168 Average Difference: -0.143 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 166 Average Difference: -0.034 +/- 0.591 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 3.946 0.194 RESID 2 (K): CA 56.090 56.090 55.463 0.627 RESID 2 (K): CB 32.930 32.930 30.879 2.051 RESID 4 (D): C 176.140 176.140 177.078 -0.938 RESID 4 (D): CA 55.530 55.530 54.723 0.807 RESID 4 (D): CB 41.980 41.980 41.511 0.469 RESID 5 (F): N 122.270 122.270 124.514 -2.244 RESID 5 (F): HA 4.179 4.179 4.441 -0.262 RESID 5 (F): C 177.706 177.706 177.000 0.706 RESID 5 (F): CA 61.880 61.880 61.181 0.699 RESID 5 (F): CB 38.900 38.900 38.806 0.094 RESID 5 (F): H 7.853 7.853 8.818 -0.965 RESID 6 (N): N 114.920 114.920 118.696 -3.776 RESID 6 (N): HA 4.401 4.401 4.481 -0.080 RESID 6 (N): C 176.990 176.990 177.444 -0.454 RESID 6 (N): CA 56.470 56.470 56.755 -0.285 RESID 6 (N): CB 39.223 39.223 38.359 0.864 RESID 6 (N): H 8.051 8.051 8.684 -0.633 RESID 7 (S): N 112.970 112.970 117.183 -4.213 RESID 7 (S): HA 4.435 4.435 4.325 0.110 RESID 7 (S): C 177.780 177.780 176.799 0.981 RESID 7 (S): CA 61.440 61.440 62.179 -0.740 RESID 7 (S): CB 62.770 62.770 63.113 -0.343 RESID 7 (S): H 8.041 8.041 8.728 -0.687 RESID 8 (F): N 123.560 123.560 123.712 -0.152 RESID 8 (F): HA 4.067 4.067 4.184 -0.117 RESID 8 (F): C 177.959 177.959 176.957 1.002 RESID 8 (F): CA 62.110 62.110 61.768 0.342 RESID 8 (F): CB 38.966 38.966 39.140 -0.174 RESID 8 (F): H 8.364 8.364 8.331 0.033 RESID 9 (Y): N 122.550 122.550 121.004 1.546 RESID 9 (Y): HA 4.000 4.000 4.019 -0.019 RESID 9 (Y): C 176.360 176.360 177.405 -1.045 RESID 9 (Y): CA 62.010 62.010 62.207 -0.197 RESID 9 (Y): CB 38.200 38.200 38.202 -0.002 RESID 9 (Y): H 8.230 8.230 8.879 -0.649 RESID 10 (Y): N 115.490 115.490 116.858 -1.368 RESID 10 (Y): HA 4.106 4.106 4.083 0.023 RESID 10 (Y): C 180.280 180.280 178.196 2.084 RESID 10 (Y): CA 62.520 62.520 61.787 0.733 RESID 10 (Y): CB 37.930 37.930 38.189 -0.259 RESID 10 (Y): H 7.958 7.958 8.065 -0.107 RESID 11 (T): N 115.140 115.140 117.755 -2.615 RESID 11 (T): HA 3.934 3.934 3.807 0.127 RESID 11 (T): CA 66.560 66.560 67.194 -0.634 RESID 11 (T): CB 68.750 68.750 68.289 0.461 RESID 11 (T): H 8.806 8.806 8.553 0.253 RESID 12 (S): N 120.384 120.384 117.806 2.578 RESID 12 (S): HA 3.346 3.346 4.122 -0.776 RESID 12 (S): C 175.891 175.891 176.353 -0.462 RESID 12 (S): CA 62.740 62.740 61.762 0.978 RESID 12 (S): CB 62.580 62.580 63.150 -0.570 RESID 12 (S): H 8.151 8.151 8.218 -0.067 RESID 13 (L): N 121.640 121.640 121.070 0.570 RESID 13 (L): HA 3.801 3.801 4.087 -0.286 RESID 13 (L): C 180.374 180.374 178.829 1.545 RESID 13 (L): CA 58.350 58.350 57.370 0.980 RESID 13 (L): CB 41.410 41.410 42.094 -0.685 RESID 13 (L): H 7.893 7.893 7.677 0.216 RESID 14 (L): N 120.470 120.470 120.890 -0.420 RESID 14 (L): HA 4.161 4.161 4.017 0.144 RESID 14 (L): C 179.880 179.880 178.439 1.441 RESID 14 (L): CA 58.000 58.000 57.561 0.439 RESID 14 (L): CB 41.550 41.550 41.970 -0.420 RESID 14 (L): H 7.528 7.528 8.445 -0.917 RESID 15 (Y): N 122.257 122.257 119.363 2.894 RESID 15 (Y): HA 4.265 4.265 4.207 0.058 RESID 15 (Y): C 177.033 177.033 177.695 -0.662 RESID 15 (Y): CA 60.730 60.730 60.803 -0.073 RESID 15 (Y): CB 38.100 38.100 38.343 -0.243 RESID 15 (Y): H 8.135 8.135 8.408 -0.273 RESID 16 (L): N 118.440 118.440 118.693 -0.253 RESID 16 (L): HA 3.805 3.805 3.785 0.020 RESID 16 (L): C 179.055 179.055 178.969 0.086 RESID 16 (L): CA 57.213 57.213 57.565 -0.352 RESID 16 (L): CB 42.065 42.065 41.559 0.506 RESID 16 (L): H 8.452 8.452 8.101 0.351 RESID 17 (S): N 114.450 114.450 114.386 0.064 RESID 17 (S): HA 4.430 4.430 4.224 0.206 RESID 17 (S): C 175.197 175.197 176.051 -0.854 RESID 17 (S): CA 61.040 61.040 61.097 -0.057 RESID 17 (S): CB 63.460 63.460 63.185 0.275 RESID 17 (S): H 7.848 7.848 7.725 0.123 RESID 18 (T): N 110.850 110.850 111.762 -0.912 RESID 18 (T): HA 4.452 4.452 4.278 0.174 RESID 18 (T): C 174.439 174.439 174.695 -0.256 RESID 18 (T): CA 61.421 61.421 63.200 -1.780 RESID 18 (T): CB 69.940 69.940 69.087 0.853 RESID 18 (T): H 7.505 7.505 7.826 -0.321 RESID 19 (L): N 123.180 123.180 121.967 1.213 RESID 19 (L): HA 4.160 4.160 4.524 -0.364 RESID 19 (L): C 176.926 176.926 175.772 1.154 RESID 19 (L): CA 55.290 55.290 53.543 1.747 RESID 19 (L): CB 42.448 42.448 44.703 -2.255 RESID 19 (L): H 7.095 7.095 7.452 -0.357 RESID 20 (E): N 125.330 125.330 123.738 1.592 RESID 20 (E): HA 4.608 4.608 4.299 0.309 RESID 20 (E): C 175.915 175.915 175.823 0.092 RESID 20 (E): CA 54.773 54.773 55.626 -0.853 RESID 20 (E): CB 29.590 29.590 29.270 0.320 RESID 20 (E): H 8.535 8.535 8.533 0.002 RESID 21 (P): HA 4.333 4.333 4.223 0.110 RESID 21 (P): C 177.196 177.196 177.542 -0.346 RESID 21 (P): CA 64.780 64.780 64.435 0.345 RESID 21 (P): CB 31.850 31.850 31.954 -0.104 RESID 22 (S): N 111.220 111.220 116.618 -5.398 RESID 22 (S): HA 4.398 4.398 4.405 -0.007 RESID 22 (S): C 175.056 175.056 174.004 1.052 RESID 22 (S): CA 58.530 58.530 57.646 0.884 RESID 22 (S): CB 63.500 63.500 62.145 1.355 RESID 22 (S): H 7.967 7.967 8.063 -0.096 RESID 23 (T): N 117.440 117.440 114.129 3.311 RESID 23 (T): HA 4.279 4.279 4.327 -0.048 RESID 23 (T): C 174.573 174.573 176.050 -1.477 RESID 23 (T): CA 62.920 62.920 61.911 1.009 RESID 23 (T): CB 69.260 69.260 69.633 -0.373 RESID 23 (T): H 7.936 7.936 7.655 0.281 RESID 24 (S): N 119.820 119.820 120.724 -0.904 RESID 24 (S): HA 4.485 4.485 4.345 0.140 RESID 24 (S): C 174.082 174.082 174.624 -0.542 RESID 24 (S): CA 58.600 58.600 60.297 -1.696 RESID 24 (S): CB 63.430 63.430 63.103 0.327 RESID 24 (S): H 8.438 8.438 8.572 -0.134 RESID 25 (I): N 123.140 123.140 121.173 1.967 RESID 25 (I): HA 4.479 4.479 4.188 0.291 RESID 25 (I): C 176.472 176.472 175.864 0.608 RESID 25 (I): CA 61.010 61.010 60.641 0.369 RESID 25 (I): CB 39.460 39.460 37.724 1.736 RESID 25 (I): H 7.870 7.870 7.702 0.168 RESID 26 (T): N 118.120 118.120 116.549 1.571 RESID 26 (T): HA 4.394 4.394 4.567 -0.173 RESID 26 (T): C 175.540 175.540 175.652 -0.112 RESID 26 (T): CA 61.890 61.890 60.600 1.290 RESID 26 (T): CB 71.320 71.320 70.643 0.677 RESID 26 (T): H 8.649 8.649 8.106 0.543 RESID 27 (L): N 123.130 123.130 120.921 2.209 RESID 27 (L): HA 4.089 4.089 4.143 -0.054 RESID 27 (L): C 178.653 178.653 177.900 0.753 RESID 27 (L): CA 58.760 58.760 57.682 1.078 RESID 27 (L): CB 41.180 41.180 41.486 -0.306 RESID 27 (L): H 8.766 8.766 8.545 0.221 RESID 28 (A): N 119.510 119.510 120.784 -1.274 RESID 28 (A): HA 4.263 4.263 4.048 0.215 RESID 28 (A): C 178.218 178.218 179.851 -1.633 RESID 28 (A): CA 55.320 55.320 54.971 0.349 RESID 28 (A): CB 18.120 18.120 18.091 0.029 RESID 28 (A): H 8.546 8.546 8.282 0.264 RESID 29 (E): N 118.210 118.210 117.861 0.349 RESID 29 (E): HA 4.081 4.081 4.135 -0.054 RESID 29 (E): C 179.929 179.929 179.388 0.541 RESID 29 (E): CA 59.300 59.300 59.197 0.103 RESID 29 (E): CB 30.076 30.076 29.508 0.568 RESID 29 (E): H 7.719 7.719 8.084 -0.365 RESID 30 (R): N 121.350 121.350 120.355 0.995 RESID 30 (R): HA 3.959 3.959 4.059 -0.100 RESID 30 (R): C 177.538 177.538 178.945 -1.407 RESID 30 (R): CA 60.645 60.645 59.588 1.057 RESID 30 (R): CB 31.000 31.000 30.063 0.937 RESID 30 (R): H 8.410 8.410 8.048 0.362 RESID 31 (Q): N 117.670 117.670 119.196 -1.526 RESID 31 (Q): HA 3.952 3.952 4.072 -0.120 RESID 31 (Q): C 178.220 178.220 178.938 -0.718 RESID 31 (Q): CA 58.955 58.955 59.294 -0.339 RESID 31 (Q): CB 28.630 28.630 28.562 0.068 RESID 31 (Q): H 8.742 8.742 8.293 0.449 RESID 32 (Q): N 117.910 117.910 118.800 -0.890 RESID 32 (Q): HA 3.987 3.987 4.231 -0.244 RESID 32 (Q): C 177.712 177.712 178.791 -1.079 RESID 32 (Q): CA 58.330 58.330 58.416 -0.086 RESID 32 (Q): CB 28.320 28.320 28.457 -0.137 RESID 32 (Q): H 7.732 7.732 7.715 0.017 RESID 33 (L): N 119.680 119.680 121.506 -1.826 RESID 33 (L): HA 4.404 4.404 4.131 0.273 RESID 33 (L): C 178.876 178.876 178.040 0.836 RESID 33 (L): CA 58.050 58.050 57.444 0.606 RESID 33 (L): CB 41.800 41.800 41.515 0.285 RESID 33 (L): H 7.846 7.846 8.419 -0.573 RESID 34 (A): N 121.660 121.660 122.645 -0.985 RESID 34 (A): HA 3.741 3.741 4.024 -0.283 RESID 34 (A): C 180.025 180.025 179.332 0.693 RESID 34 (A): CA 55.670 55.670 55.369 0.301 RESID 34 (A): CB 18.940 18.940 18.108 0.832 RESID 34 (A): H 8.308 8.308 8.689 -0.381 RESID 35 (Y): N 120.860 120.860 119.535 1.325 RESID 35 (Y): HA 3.758 3.758 3.831 -0.073 RESID 35 (Y): C 176.384 176.384 177.485 -1.101 RESID 35 (Y): CA 62.020 62.020 62.227 -0.207 RESID 35 (Y): CB 38.460 38.460 38.142 0.318 RESID 35 (Y): H 8.457 8.457 8.240 0.217 RESID 36 (D): N 120.570 120.570 119.985 0.585 RESID 36 (D): HA 4.235 4.235 4.235 -0.000 RESID 36 (D): C 180.544 180.544 178.722 1.822 RESID 36 (D): CA 57.940 57.940 57.723 0.217 RESID 36 (D): CB 40.470 40.470 40.860 -0.390 RESID 36 (D): H 9.072 9.072 8.608 0.464 RESID 37 (L): N 123.000 123.000 120.357 2.643 RESID 37 (L): HA 4.146 4.146 4.037 0.109 RESID 37 (L): C 178.743 178.743 179.078 -0.335 RESID 37 (L): CA 58.614 58.614 58.595 0.019 RESID 37 (L): CB 42.810 42.810 42.035 0.775 RESID 37 (L): H 9.068 9.068 8.524 0.544 RESID 38 (S): N 116.650 116.650 115.591 1.059 RESID 38 (S): HA 3.680 3.680 4.194 -0.514 RESID 38 (S): C 174.113 174.113 176.723 -2.610 RESID 38 (S): CA 59.430 59.430 62.241 -2.811 RESID 38 (S): CB 63.559 63.559 62.775 0.784 RESID 38 (S): H 7.824 7.824 7.994 -0.170 RESID 39 (I): N 121.198 121.198 121.811 -0.613 RESID 39 (I): HA 3.405 3.405 3.619 -0.214 RESID 39 (I): C 176.113 176.113 177.897 -1.784 RESID 39 (I): CA 62.360 62.360 63.329 -0.969 RESID 39 (I): CB 35.348 35.348 36.641 -1.293 RESID 39 (I): H 8.313 8.313 8.227 0.086 RESID 40 (S): N 115.537 115.537 116.161 -0.624 RESID 40 (S): HA 4.534 4.534 4.093 0.441 RESID 40 (S): C 174.881 174.881 176.051 -1.170 RESID 40 (S): CA 62.520 62.520 62.152 0.368 RESID 40 (S): CB 62.670 62.670 62.870 -0.200 RESID 40 (S): H 7.961 7.961 8.462 -0.501 RESID 41 (A): N 123.360 123.360 122.903 0.457 RESID 41 (A): HA 3.592 3.592 3.818 -0.226 RESID 41 (A): C 178.822 178.822 180.176 -1.354 RESID 41 (A): CA 54.122 54.122 54.179 -0.057 RESID 41 (A): CB 18.390 18.390 18.159 0.231 RESID 41 (A): H 7.878 7.878 8.017 -0.139 RESID 42 (L): N 115.790 115.790 120.843 -5.053 RESID 42 (L): HA 3.576 3.576 4.331 -0.755 RESID 42 (L): C 179.683 179.683 178.595 1.088 RESID 42 (L): CA 58.731 58.731 58.033 0.698 RESID 42 (L): CB 42.210 42.210 42.200 0.010 RESID 42 (L): H 7.737 7.737 8.169 -0.432 RESID 43 (L): N 113.670 113.670 114.823 -1.153 RESID 43 (L): HA 4.007 4.007 4.166 -0.159 RESID 43 (L): C 177.279 177.279 176.948 0.331 RESID 43 (L): CA 54.930 54.930 54.286 0.644 RESID 43 (L): CB 40.820 40.820 40.715 0.105 RESID 43 (L): H 7.798 7.798 7.839 -0.041 RESID 44 (G): N 108.270 108.270 108.370 -0.100 RESID 44 (G): C 177.020 177.020 174.607 2.413 RESID 44 (G): CA 46.890 46.890 44.693 2.197 RESID 44 (G): H 7.984 7.984 7.867 0.117 RESID 45 (D): N 128.400 128.400 125.217 3.183 RESID 45 (D): HA 4.559 4.559 4.649 -0.090 RESID 45 (D): C 177.183 177.183 176.177 1.006 RESID 45 (D): CA 55.450 55.450 56.543 -1.093 RESID 45 (D): CB 39.790 39.790 41.376 -1.586 RESID 45 (D): H 9.073 9.073 8.063 1.010 RESID 46 (K): N 117.230 117.230 114.799 2.431 RESID 46 (K): HA 4.945 4.945 4.600 0.345 RESID 46 (K): C 176.544 176.544 175.489 1.055 RESID 46 (K): CA 55.610 55.610 54.583 1.027 RESID 46 (K): CB 33.960 33.960 31.578 2.382 RESID 46 (K): H 8.987 8.987 8.479 0.508 RESID 47 (I): N 121.540 121.540 118.553 2.987 RESID 47 (I): HA 4.097 4.097 4.377 -0.280 RESID 47 (I): C 174.082 174.082 174.473 -0.391 RESID 47 (I): CA 61.080 61.080 60.441 0.639 RESID 47 (I): CB 37.008 37.008 41.274 -4.266 RESID 47 (I): H 6.840 6.840 7.749 -0.909 RESID 48 (Y): N 123.820 123.820 122.910 0.910 RESID 48 (Y): HA 4.309 4.309 4.693 -0.384 RESID 48 (Y): C 173.249 173.249 174.455 -1.206 RESID 48 (Y): CA 57.350 57.350 57.140 0.210 RESID 48 (Y): CB 39.230 39.230 40.581 -1.351 RESID 48 (Y): H 8.511 8.511 8.774 -0.263 RESID 49 (N): N 116.100 116.100 122.122 -6.022 RESID 49 (N): HA 4.451 4.451 4.511 -0.060 RESID 49 (N): C 175.429 175.429 174.843 0.586 RESID 49 (N): CA 53.077 53.077 51.150 1.927 RESID 49 (N): CB 39.916 39.916 36.280 3.636 RESID 49 (N): H 6.906 6.906 7.734 -0.828 RESID 50 (F): N 124.360 124.360 121.023 3.337 RESID 50 (F): HA 5.011 5.011 4.174 0.837 RESID 50 (F): C 176.190 176.190 177.384 -1.194 RESID 50 (F): CA 55.863 55.863 61.041 -5.178 RESID 50 (F): CB 38.482 38.482 38.583 -0.101 RESID 50 (F): H 8.980 8.980 8.377 0.603 RESID 51 (G): N 109.740 109.740 108.333 1.407 RESID 51 (G): C 175.758 175.758 175.836 -0.078 RESID 51 (G): CA 48.300 48.300 47.361 0.939 RESID 51 (G): H 8.658 8.658 8.452 0.206 RESID 52 (E): N 120.700 120.700 122.796 -2.096 RESID 52 (E): HA 4.082 4.082 4.145 -0.063 RESID 52 (E): C 178.240 178.240 179.141 -0.901 RESID 52 (E): CA 59.210 59.210 59.141 0.070 RESID 52 (E): CB 29.739 29.739 29.702 0.037 RESID 52 (E): H 8.321 8.321 8.171 0.150 RESID 53 (L): N 119.400 119.400 122.248 -2.848 RESID 53 (L): HA 4.158 4.158 4.140 0.018 RESID 53 (L): C 178.344 178.344 179.124 -0.780 RESID 53 (L): CA 57.790 57.790 57.905 -0.115 RESID 53 (L): CB 42.840 42.840 42.002 0.838 RESID 53 (L): H 7.694 7.694 7.576 0.118 RESID 54 (L): N 114.230 114.230 118.528 -4.298 RESID 54 (L): HA 3.923 3.923 4.189 -0.266 RESID 54 (L): C 178.643 178.643 177.149 1.494 RESID 54 (L): CA 57.730 57.730 57.076 0.654 RESID 54 (L): CB 41.850 41.850 42.053 -0.203 RESID 54 (L): H 8.369 8.369 8.748 -0.379 RESID 55 (H): N 113.420 113.420 113.204 0.216 RESID 55 (H): HA 4.707 4.707 4.814 -0.107 RESID 55 (H): C 173.981 173.981 174.588 -0.607 RESID 55 (H): CA 55.520 55.520 55.400 0.120 RESID 55 (H): CB 29.280 29.280 31.245 -1.965 RESID 55 (H): H 7.569 7.569 7.584 -0.015 RESID 56 (H): N 126.050 126.050 123.416 2.634 RESID 56 (H): HA 4.481 4.481 4.666 -0.185 RESID 56 (H): C 176.705 176.705 174.805 1.900 RESID 56 (H): CA 57.350 57.350 54.475 2.875 RESID 56 (H): CB 31.720 31.720 31.323 0.397 RESID 56 (H): H 8.068 8.068 7.915 0.153 RESID 57 (P): HA 4.377 4.377 4.171 0.206 RESID 57 (P): C 179.790 179.790 178.340 1.450 RESID 57 (P): CA 65.440 65.440 65.239 0.202 RESID 57 (P): CB 32.430 32.430 31.563 0.867 RESID 58 (I): N 124.900 124.900 119.302 5.598 RESID 58 (I): HA 4.270 4.270 3.680 0.590 RESID 58 (I): C 177.782 177.782 177.018 0.764 RESID 58 (I): CA 62.530 62.530 63.903 -1.373 RESID 58 (I): CB 38.270 38.270 37.487 0.783 RESID 58 (I): H 11.871 11.871 7.376 4.495 RESID 59 (M): N 120.230 120.230 116.408 3.822 RESID 59 (M): HA 4.431 4.431 4.253 0.178 RESID 59 (M): C 178.757 178.757 178.266 0.491 RESID 59 (M): CA 55.720 55.720 56.079 -0.359 RESID 59 (M): CB 30.980 30.980 30.654 0.326 RESID 59 (M): H 8.152 8.152 8.241 -0.089 RESID 60 (E): N 119.080 119.080 119.001 0.079 RESID 60 (E): HA 4.008 4.008 4.050 -0.042 RESID 60 (E): C 178.242 178.242 178.764 -0.522 RESID 60 (E): CA 58.520 58.520 59.141 -0.621 RESID 60 (E): CB 29.547 29.547 28.910 0.637 RESID 60 (E): H 7.889 7.889 7.974 -0.085 RESID 61 (T): N 106.740 106.740 109.745 -3.005 RESID 61 (T): HA 4.120 4.120 4.120 -0.000 RESID 61 (T): C 176.056 176.056 175.982 0.074 RESID 61 (T): CA 64.520 64.520 64.652 -0.132 RESID 61 (T): CB 69.420 69.420 69.015 0.405 RESID 61 (T): H 7.558 7.558 7.716 -0.158 RESID 62 (I): N 113.140 113.140 114.499 -1.359 RESID 62 (I): HA 4.587 4.587 4.503 0.084 RESID 62 (I): C 176.843 176.843 176.949 -0.106 RESID 62 (I): CA 61.790 61.790 62.047 -0.258 RESID 62 (I): CB 40.370 40.370 39.992 0.378 RESID 62 (I): H 7.235 7.235 7.622 -0.387 RESID 63 (V): N 122.110 122.110 117.095 5.015 RESID 63 (V): HA 3.346 3.346 3.742 -0.396 RESID 63 (V): C 175.165 175.165 176.380 -1.215 RESID 63 (V): CA 64.440 64.440 64.686 -0.246 RESID 63 (V): CB 31.199 31.199 31.326 -0.127 RESID 63 (V): H 7.436 7.436 8.231 -0.795 RESID 64 (N): N 116.810 116.810 118.225 -1.415 RESID 64 (N): HA 4.781 4.781 4.798 -0.017 RESID 64 (N): C 174.101 174.101 174.303 -0.202 RESID 64 (N): CA 52.900 52.900 53.514 -0.614 RESID 64 (N): CB 38.779 38.779 39.023 -0.244 RESID 64 (N): H 8.352 8.352 7.754 0.598 RESID 65 (D): N 120.930 120.930 119.880 1.050 RESID 65 (D): HA 4.880 4.880 4.727 0.153 RESID 65 (D): C 177.534 177.534 176.527 1.007 RESID 65 (D): CA 53.170 53.170 54.144 -0.974 RESID 65 (D): CB 43.100 43.100 42.834 0.266 RESID 65 (D): H 7.453 7.453 7.563 -0.110 RESID 66 (S): HA 4.356 4.356 3.919 0.437 RESID 66 (S): C 176.310 176.310 175.285 1.025 RESID 66 (S): CA 61.350 61.350 59.971 1.379 RESID 66 (S): CB 63.120 63.120 61.818 1.302 RESID 66 (S): H 7.010 7.010 8.760 -1.750 RESID 67 (N): N 120.050 120.050 120.242 -0.192 RESID 67 (N): HA 4.605 4.605 4.420 0.185 RESID 67 (N): C 176.107 176.107 175.468 0.639 RESID 67 (N): CA 55.570 55.570 55.737 -0.167 RESID 67 (N): CB 38.600 38.600 38.417 0.183 RESID 67 (N): H 9.014 9.014 8.859 0.155 RESID 68 (Y): N 114.840 114.840 115.192 -0.352 RESID 68 (Y): HA 4.519 4.519 4.348 0.171 RESID 68 (Y): C 175.709 175.709 175.262 0.447 RESID 68 (Y): CA 57.610 57.610 55.133 2.478 RESID 68 (Y): CB 39.750 39.750 37.494 2.256 RESID 68 (Y): H 8.276 8.276 7.820 0.456 RESID 69 (D): N 122.810 122.810 122.909 -0.099 RESID 69 (D): HA 4.452 4.452 4.401 0.051 RESID 69 (D): C 178.371 178.371 177.612 0.759 RESID 69 (D): CA 58.630 58.630 58.621 0.009 RESID 69 (D): CB 40.630 40.630 41.020 -0.390 RESID 69 (D): H 7.806 7.806 8.085 -0.279 RESID 70 (W): N 117.270 117.270 119.471 -2.201 RESID 70 (W): HA 4.164 4.164 4.458 -0.294 RESID 70 (W): C 176.090 176.090 177.787 -1.697 RESID 70 (W): CA 58.530 58.530 59.133 -0.603 RESID 70 (W): CB 27.550 27.550 28.724 -1.174 RESID 70 (W): H 8.172 8.172 8.069 0.103 RESID 71 (L): N 125.263 125.263 122.105 3.158 RESID 71 (L): HA 3.240 3.240 3.836 -0.596 RESID 71 (L): C 178.306 178.306 178.347 -0.041 RESID 71 (L): CA 57.610 57.610 57.458 0.152 RESID 71 (L): CB 41.190 41.190 40.082 1.108 RESID 71 (L): H 6.251 6.251 6.918 -0.667 RESID 72 (F): N 117.630 117.630 120.148 -2.518 RESID 72 (F): HA 3.813 3.813 4.013 -0.200 RESID 72 (F): C 178.797 178.797 177.250 1.547 RESID 72 (F): CA 62.571 62.571 61.779 0.792 RESID 72 (F): CB 38.810 38.810 38.893 -0.083 RESID 72 (F): H 6.996 6.996 8.579 -1.583 RESID 73 (Q): N 117.950 117.950 118.479 -0.529 RESID 73 (Q): HA 4.066 4.066 3.802 0.264 RESID 73 (Q): C 179.341 179.341 178.413 0.928 RESID 73 (Q): CA 59.090 59.090 58.792 0.298 RESID 73 (Q): CB 28.250 28.250 28.671 -0.421 RESID 73 (Q): H 8.415 8.415 8.452 -0.037 RESID 74 (L): N 122.275 122.275 122.419 -0.144 RESID 74 (L): HA 4.070 4.070 4.041 0.029 RESID 74 (L): C 177.889 177.889 178.250 -0.361 RESID 74 (L): CA 58.570 58.570 57.733 0.837 RESID 74 (L): CB 42.180 42.180 41.620 0.560 RESID 74 (L): H 8.365 8.365 8.145 0.220 RESID 75 (L): N 118.123 118.123 119.227 -1.104 RESID 75 (L): HA 3.727 3.727 3.554 0.173 RESID 75 (L): C 180.172 180.172 178.896 1.276 RESID 75 (L): CA 58.453 58.453 58.321 0.132 RESID 75 (L): CB 42.340 42.340 41.102 1.238 RESID 75 (L): H 8.210 8.210 8.589 -0.379 RESID 76 (N): N 117.960 117.960 117.651 0.309 RESID 76 (N): HA 4.375 4.375 4.124 0.251 RESID 76 (N): C 176.582 176.582 176.992 -0.410 RESID 76 (N): CA 56.960 56.960 56.134 0.826 RESID 76 (N): CB 38.950 38.950 37.812 1.139 RESID 76 (N): H 8.363 8.363 8.125 0.238 RESID 77 (A): N 121.740 121.740 122.408 -0.668 RESID 77 (A): HA 4.167 4.167 3.971 0.196 RESID 77 (A): C 179.988 179.988 179.786 0.202 RESID 77 (A): CA 55.560 55.560 54.953 0.607 RESID 77 (A): CB 17.330 17.330 18.255 -0.924 RESID 77 (A): H 8.385 8.385 8.093 0.292 RESID 78 (L): N 116.550 116.550 117.917 -1.367 RESID 78 (L): HA 3.653 3.653 3.630 0.023 RESID 78 (L): C 177.576 177.576 179.030 -1.454 RESID 78 (L): CA 58.984 58.984 57.671 1.313 RESID 78 (L): CB 42.010 42.010 41.793 0.217 RESID 78 (L): H 7.965 7.965 8.230 -0.265 RESID 79 (T): N 113.220 113.220 113.745 -0.525 RESID 79 (T): HA 3.807 3.807 4.064 -0.257 RESID 79 (T): C 176.163 176.163 176.079 0.084 RESID 79 (T): CA 66.980 66.980 66.003 0.977 RESID 79 (T): CB 69.240 69.240 69.430 -0.190 RESID 79 (T): H 7.565 7.565 7.733 -0.168 RESID 80 (V): N 110.800 110.800 114.544 -3.744 RESID 80 (V): HA 4.509 4.509 4.098 0.410 RESID 80 (V): C 176.751 176.751 176.800 -0.049 RESID 80 (V): CA 60.890 60.890 62.367 -1.477 RESID 80 (V): CB 32.005 32.005 31.854 0.151 RESID 80 (V): H 7.792 7.792 7.680 0.112 RESID 81 (G): N 112.910 112.910 109.066 3.844 RESID 81 (G): C 173.874 173.874 173.686 0.188 RESID 81 (G): CA 47.280 47.280 45.086 2.194 RESID 81 (G): H 7.506 7.506 7.355 0.151 RESID 82 (D): N 119.112 119.112 120.691 -1.579 RESID 82 (D): HA 4.840 4.840 4.579 0.261 RESID 82 (D): C 175.706 175.706 176.296 -0.590 RESID 82 (D): CA 51.920 51.920 51.250 0.670 RESID 82 (D): CB 39.950 39.950 40.038 -0.088 RESID 82 (D): H 8.254 8.254 7.738 0.516 RESID 83 (F): N 123.870 123.870 123.437 0.433 RESID 83 (F): HA 3.828 3.828 4.065 -0.237 RESID 83 (F): C 177.950 177.950 177.584 0.366 RESID 83 (F): CA 62.570 62.570 61.446 1.124 RESID 83 (F): CB 39.120 39.120 38.595 0.525 RESID 83 (F): H 8.025 8.025 7.224 0.801 RESID 84 (D): N 119.583 119.583 119.834 -0.251 RESID 84 (D): HA 4.522 4.522 4.505 0.017 RESID 84 (D): C 179.005 179.005 178.660 0.345 RESID 84 (D): CA 57.660 57.660 57.649 0.011 RESID 84 (D): CB 40.560 40.560 40.928 -0.368 RESID 84 (D): H 8.464 8.464 8.106 0.358 RESID 85 (K): N 122.200 122.200 119.913 2.287 RESID 85 (K): HA 4.092 4.092 4.086 0.006 RESID 85 (K): C 178.580 178.580 179.062 -0.482 RESID 85 (K): CA 58.250 58.250 58.717 -0.467 RESID 85 (K): CB 32.310 32.310 32.220 0.090 RESID 85 (K): H 8.009 8.009 8.423 -0.414 RESID 86 (F): N 118.590 118.590 121.311 -2.721 RESID 86 (F): HA 3.836 3.836 4.046 -0.210 RESID 86 (F): C 175.649 175.649 176.649 -1.000 RESID 86 (F): CA 62.410 62.410 61.595 0.815 RESID 86 (F): CB 40.080 40.080 38.875 1.205 RESID 86 (F): H 8.331 8.331 8.734 -0.403 RESID 87 (D): N 117.790 117.790 119.217 -1.427 RESID 87 (D): HA 4.198 4.198 4.056 0.142 RESID 87 (D): C 178.542 178.542 178.531 0.011 RESID 87 (D): CA 57.840 57.840 57.638 0.202 RESID 87 (D): CB 41.890 41.890 40.597 1.293 RESID 87 (D): H 8.560 8.560 8.721 -0.161 RESID 88 (S): N 112.940 112.940 115.572 -2.632 RESID 88 (S): HA 4.153 4.153 4.206 -0.053 RESID 88 (S): C 176.823 176.823 175.834 0.989 RESID 88 (S): CA 61.590 61.590 61.705 -0.115 RESID 88 (S): CB 63.085 63.085 63.148 -0.063 RESID 88 (S): H 7.757 7.757 8.115 -0.358 RESID 89 (L): N 121.710 121.710 121.980 -0.270 RESID 89 (L): HA 4.168 4.168 4.098 0.070 RESID 89 (L): C 180.006 180.006 177.911 2.095 RESID 89 (L): CA 57.830 57.830 57.896 -0.066 RESID 89 (L): CB 43.380 43.380 41.909 1.471 RESID 89 (L): H 8.173 8.173 7.359 0.814 RESID 90 (I): N 119.830 119.830 120.595 -0.765 RESID 90 (I): HA 3.545 3.545 3.366 0.179 RESID 90 (I): C 177.083 177.083 178.432 -1.349 RESID 90 (I): CA 62.910 62.910 64.849 -1.939 RESID 90 (I): CB 36.080 36.080 36.457 -0.377 RESID 90 (I): H 8.424 8.424 8.455 -0.031 RESID 91 (K): N 117.980 117.980 117.904 0.076 RESID 91 (K): HA 3.901 3.901 3.943 -0.042 RESID 91 (K): C 178.803 178.803 178.223 0.580 RESID 91 (K): CA 59.510 59.510 59.231 0.279 RESID 91 (K): CB 32.760 32.760 32.263 0.497 RESID 91 (K): H 7.569 7.569 8.125 -0.556 RESID 92 (V): N 115.450 115.450 118.509 -3.059 RESID 92 (V): HA 3.928 3.928 3.927 0.001 RESID 92 (V): C 177.767 177.767 177.604 0.163 RESID 92 (V): CA 64.550 64.550 65.356 -0.806 RESID 92 (V): CB 32.790 32.790 32.731 0.059 RESID 92 (V): H 7.432 7.432 7.627 -0.195 RESID 93 (Q): N 117.250 117.250 119.624 -2.374 RESID 93 (Q): HA 3.997 3.997 3.924 0.073 RESID 93 (Q): C 178.756 178.756 178.930 -0.174 RESID 93 (Q): CA 57.560 57.560 58.133 -0.573 RESID 93 (Q): CB 28.670 28.670 28.543 0.127 RESID 93 (Q): H 8.127 8.127 8.414 -0.287 RESID 94 (I): N 118.013 118.013 119.495 -1.482 RESID 94 (I): HA 3.640 3.640 3.699 -0.059 RESID 94 (I): C 176.252 176.252 178.879 -2.627 RESID 94 (I): CA 64.980 64.980 64.793 0.187 RESID 94 (I): CB 37.130 37.130 37.470 -0.340 RESID 94 (I): H 8.390 8.390 7.913 0.477 RESID 95 (S): N 112.220 112.220 116.253 -4.033 RESID 95 (S): HA 4.158 4.158 4.145 0.013 RESID 95 (S): C 174.893 174.893 175.794 -0.901 RESID 95 (S): CA 59.890 59.890 60.996 -1.106 RESID 95 (S): CB 63.170 63.170 62.925 0.245 RESID 95 (S): H 7.227 7.227 8.078 -0.851 RESID 96 (K): N 119.000 119.000 118.326 0.674 RESID 96 (K): HA 4.325 4.325 4.207 0.118 RESID 96 (K): C 175.903 175.903 175.984 -0.081 RESID 96 (K): CA 56.600 56.600 56.870 -0.270 RESID 96 (K): CB 33.940 33.940 33.215 0.725 RESID 96 (K): H 7.250 7.250 7.537 -0.287 RESID 97 (I): N 120.530 120.530 121.048 -0.518 RESID 97 (I): HA 4.599 4.599 4.564 0.035 RESID 97 (I): C 173.784 173.784 174.157 -0.373 RESID 97 (I): CA 57.412 57.412 57.877 -0.465 RESID 97 (I): CB 37.560 37.560 40.031 -2.471 RESID 97 (I): H 7.713 7.713 7.444 0.269 RESID 98 (P): HA 4.293 4.293 4.307 -0.014 RESID 98 (P): C 178.885 178.885 178.671 0.214 RESID 98 (P): CA 66.320 66.320 65.659 0.661 RESID 98 (P): CB 32.270 32.270 31.959 0.311 RESID 99 (I): N 115.600 115.600 119.017 -3.417 RESID 99 (I): HA 4.292 4.292 4.058 0.234 RESID 99 (I): C 177.025 177.025 177.869 -0.844 RESID 99 (I): CA 63.780 63.780 63.288 0.492 RESID 99 (I): CB 38.080 38.080 37.785 0.295 RESID 99 (I): H 8.552 8.552 8.159 0.393 RESID 100 (L): N 119.430 119.430 119.279 0.151 RESID 100 (L): HA 4.223 4.223 3.793 0.430 RESID 100 (L): C 178.223 178.223 179.049 -0.826 RESID 100 (L): CA 57.110 57.110 57.745 -0.635 RESID 100 (L): CB 42.220 42.220 41.094 1.126 RESID 100 (L): H 7.404 7.404 7.452 -0.048 RESID 101 (A): N 121.390 121.390 121.697 -0.307 RESID 101 (A): HA 3.917 3.917 3.909 0.008 RESID 101 (A): C 181.827 181.827 180.061 1.766 RESID 101 (A): CA 55.410 55.410 54.781 0.629 RESID 101 (A): CB 17.950 17.950 18.004 -0.054 RESID 101 (A): H 7.839 7.839 8.148 -0.309 RESID 102 (Q): N 115.470 115.470 116.536 -1.066 RESID 102 (Q): HA 4.077 4.077 4.155 -0.078 RESID 102 (Q): C 176.572 176.572 177.059 -0.487 RESID 102 (Q): CA 57.580 57.580 57.993 -0.413 RESID 102 (Q): CB 28.630 28.630 29.313 -0.683 RESID 102 (Q): H 8.276 8.276 7.926 0.350 RESID 103 (H): N 115.980 115.980 112.800 3.180 RESID 103 (H): HA 5.124 5.124 5.079 0.045 RESID 103 (H): C 175.326 175.326 174.331 0.995 RESID 103 (H): CA 56.350 56.350 54.172 2.178 RESID 103 (H): CB 30.990 30.990 29.532 1.458 RESID 103 (H): H 7.450 7.450 7.798 -0.348 RESID 104 (E): N 122.920 122.920 122.701 0.219 RESID 104 (E): HA 3.813 3.813 3.796 0.017 RESID 104 (E): C 177.960 177.960 177.823 0.137 RESID 104 (E): CA 61.510 61.510 60.658 0.852 RESID 104 (E): CB 29.500 29.500 29.557 -0.057 RESID 104 (E): H 7.332 7.332 7.597 -0.265 RESID 105 (S): N 113.180 113.180 114.985 -1.805 RESID 105 (S): HA 4.234 4.234 4.264 -0.030 RESID 105 (S): C 177.512 177.512 176.759 0.753 RESID 105 (S): CA 62.100 62.100 61.912 0.188 RESID 105 (S): CB 62.100 62.100 62.806 -0.706 RESID 105 (S): H 8.931 8.931 8.640 0.291 RESID 106 (F): N 123.770 123.770 124.025 -0.255 RESID 106 (F): HA 4.427 4.427 4.418 0.009 RESID 106 (F): C 178.007 178.007 176.935 1.072 RESID 106 (F): CA 61.390 61.390 61.144 0.246 RESID 106 (F): CB 39.130 39.130 39.170 -0.040 RESID 106 (F): H 8.040 8.040 7.470 0.570 RESID 107 (L): N 121.397 121.397 120.561 0.836 RESID 107 (L): HA 4.006 4.006 3.830 0.176 RESID 107 (L): C 178.165 178.165 178.882 -0.717 RESID 107 (L): CA 58.280 58.280 57.942 0.338 RESID 107 (L): CB 42.169 42.169 41.412 0.757 RESID 107 (L): H 8.481 8.481 8.260 0.221 RESID 108 (R): N 117.450 117.450 119.750 -2.300 RESID 108 (R): HA 4.139 4.139 3.969 0.170 RESID 108 (R): C 178.343 178.343 178.277 0.066 RESID 108 (R): CA 59.580 59.580 60.134 -0.554 RESID 108 (R): CB 29.170 29.170 30.161 -0.991 RESID 108 (R): H 8.480 8.480 8.474 0.006 RESID 109 (Q): N 119.098 119.098 118.173 0.925 RESID 109 (Q): HA 4.075 4.075 3.933 0.142 RESID 109 (Q): CA 59.295 59.295 59.281 0.014 RESID 109 (Q): CB 29.508 29.508 28.447 1.061 RESID 109 (Q): H 7.886 7.886 8.186 -0.300 RESID 110 (K): N 121.110 121.110 121.139 -0.029 RESID 110 (K): HA 3.988 3.988 3.923 0.065 RESID 110 (K): C 178.368 178.368 178.711 -0.343 RESID 110 (K): CA 61.550 61.550 58.309 3.241 RESID 110 (K): CB 30.260 30.260 31.602 -1.342 RESID 110 (K): H 8.356 8.356 7.854 0.502 RESID 111 (I): N 116.870 116.870 120.228 -3.358 RESID 111 (I): HA 3.898 3.898 3.687 0.211 RESID 111 (I): C 178.036 178.036 176.912 1.124 RESID 111 (I): CA 65.101 65.101 64.160 0.941 RESID 111 (I): CB 36.915 36.915 37.468 -0.553 RESID 111 (I): H 7.848 7.848 8.124 -0.276 RESID 112 (C): N 123.990 123.990 118.398 5.592 RESID 112 (C): HA 4.081 4.081 4.280 -0.199 RESID 112 (C): C 176.276 176.276 176.531 -0.255 RESID 112 (C): CA 65.400 65.400 64.045 1.355 RESID 112 (C): CB 27.370 27.370 27.759 -0.390 RESID 112 (C): H 7.473 7.473 7.624 -0.151 RESID 113 (L): N 120.218 120.218 122.018 -1.800 RESID 113 (L): HA 3.843 3.843 3.670 0.173 RESID 113 (L): C 178.584 178.584 178.882 -0.298 RESID 113 (L): CA 58.520 58.520 58.543 -0.023 RESID 113 (L): CB 42.550 42.550 41.415 1.135 RESID 113 (L): H 8.443 8.443 8.501 -0.058 RESID 114 (M): N 116.910 116.910 117.528 -0.618 RESID 114 (M): HA 3.952 3.952 3.991 -0.039 RESID 114 (M): C 178.724 178.724 178.127 0.597 RESID 114 (M): CA 60.070 60.070 59.444 0.626 RESID 114 (M): CB 32.910 32.910 32.547 0.363 RESID 114 (M): H 8.840 8.840 8.657 0.183 RESID 115 (T): N 115.670 115.670 116.502 -0.832 RESID 115 (T): HA 4.083 4.083 3.948 0.135 RESID 115 (T): C 177.434 177.434 176.208 1.226 RESID 115 (T): CA 66.740 66.740 66.793 -0.053 RESID 115 (T): CB 68.630 68.630 68.657 -0.027 RESID 115 (T): H 8.095 8.095 7.757 0.338 RESID 116 (L): N 125.420 125.420 123.060 2.360 RESID 116 (L): HA 3.855 3.855 4.060 -0.205 RESID 116 (L): C 176.903 176.903 177.995 -1.092 RESID 116 (L): CA 58.936 58.936 57.864 1.072 RESID 116 (L): CB 41.676 41.676 41.174 0.502 RESID 116 (L): H 8.164 8.164 7.616 0.548 RESID 117 (I): N 114.740 114.740 119.512 -4.772 RESID 117 (I): HA 3.619 3.619 3.367 0.252 RESID 117 (I): C 177.806 177.806 177.784 0.022 RESID 117 (I): CA 64.590 64.590 65.805 -1.215 RESID 117 (I): CB 36.360 36.360 37.142 -0.782 RESID 117 (I): H 8.032 8.032 8.215 -0.183 RESID 118 (E): N 121.200 121.200 120.201 0.999 RESID 118 (E): HA 4.200 4.200 4.147 0.053 RESID 118 (E): C 178.314 178.314 178.764 -0.450 RESID 118 (E): CA 59.980 59.980 60.237 -0.258 RESID 118 (E): CB 29.380 29.380 29.703 -0.324 RESID 118 (E): H 8.176 8.176 8.671 -0.495 RESID 119 (T): N 114.460 114.460 117.391 -2.931 RESID 119 (T): HA 3.917 3.917 4.007 -0.090 RESID 119 (T): C 175.551 175.551 176.933 -1.382 RESID 119 (T): CA 67.470 67.470 67.152 0.318 RESID 119 (T): CB 69.110 69.110 68.435 0.675 RESID 119 (T): H 8.008 8.008 7.821 0.187 RESID 120 (V): N 118.050 118.050 121.879 -3.829 RESID 120 (V): HA 3.620 3.620 3.635 -0.015 RESID 120 (V): C 178.213 178.213 177.976 0.237 RESID 120 (V): CA 66.020 66.020 66.622 -0.602 RESID 120 (V): CB 31.830 31.830 31.668 0.162 RESID 120 (V): H 7.800 7.800 8.079 -0.279 RESID 121 (F): N 118.360 118.360 121.287 -2.927 RESID 121 (F): HA 4.220 4.220 4.193 0.027 RESID 121 (F): C 178.739 178.739 177.604 1.135 RESID 121 (F): CA 61.540 61.540 61.184 0.356 RESID 121 (F): CB 40.130 40.130 39.099 1.031 RESID 121 (F): H 8.370 8.370 8.403 -0.033 RESID 122 (V): N 118.710 118.710 119.262 -0.552 RESID 122 (V): HA 3.625 3.625 3.359 0.266 RESID 122 (V): C 178.247 178.247 177.302 0.945 RESID 122 (V): CA 65.850 65.850 65.327 0.523 RESID 122 (V): CB 31.881 31.881 31.988 -0.107 RESID 122 (V): H 8.959 8.959 8.496 0.463 RESID 123 (K): N 115.960 115.960 116.174 -0.214 RESID 123 (K): HA 4.316 4.316 4.300 0.016 RESID 123 (K): C 176.148 176.148 175.900 0.248 RESID 123 (K): CA 56.530 56.530 55.678 0.852 RESID 123 (K): CB 32.030 32.030 32.254 -0.224 RESID 123 (K): H 7.688 7.688 7.876 -0.188 RESID 124 (N): N 117.440 117.440 116.618 0.822 RESID 124 (N): HA 4.344 4.344 4.420 -0.076 RESID 124 (N): C 174.205 174.205 174.466 -0.261 RESID 124 (N): CA 53.920 53.920 53.993 -0.073 RESID 124 (N): CB 37.070 37.070 37.570 -0.500 RESID 124 (N): H 7.560 7.560 7.511 0.049 RESID 125 (I): N 116.780 116.780 117.603 -0.823 RESID 125 (I): HA 4.110 4.110 4.086 0.024 RESID 125 (I): C 175.909 175.909 175.809 0.100 RESID 125 (I): CA 61.570 61.570 62.111 -0.541 RESID 125 (I): CB 39.970 39.970 38.019 1.951 RESID 125 (I): H 7.658 7.658 7.418 0.240 RESID 126 (R): N 122.400 122.400 122.934 -0.534 RESID 126 (R): HA 4.631 4.631 4.490 0.141 RESID 126 (R): C 175.296 175.296 175.216 0.080 RESID 126 (R): CA 55.210 55.210 55.695 -0.485 RESID 126 (R): CB 31.217 31.217 31.787 -0.570 RESID 126 (R): H 8.658 8.658 8.674 -0.016 RESID 127 (M): N 119.870 119.870 119.978 -0.108 RESID 127 (M): HA 5.412 5.412 5.242 0.170 RESID 127 (M): C 174.169 174.169 173.897 0.272 RESID 127 (M): CA 55.130 55.130 54.370 0.760 RESID 127 (M): CB 35.300 35.300 35.282 0.018 RESID 127 (M): H 7.487 7.487 7.767 -0.280 RESID 128 (L): N 124.940 124.940 125.593 -0.653 RESID 128 (L): HA 4.890 4.890 4.978 -0.088 RESID 128 (L): C 174.857 174.857 175.119 -0.262 RESID 128 (L): CA 54.170 54.170 52.946 1.224 RESID 128 (L): CB 46.090 46.090 46.677 -0.587 RESID 128 (L): H 8.961 8.961 9.074 -0.113 RESID 129 (S): N 119.080 119.080 115.079 4.001 RESID 129 (S): HA 5.503 5.503 5.244 0.259 RESID 129 (S): C 176.225 176.225 175.753 0.472 RESID 129 (S): CA 56.630 56.630 56.971 -0.341 RESID 129 (S): CB 66.030 66.030 65.373 0.657 RESID 129 (S): H 9.512 9.512 8.260 1.252 RESID 130 (F): N 120.530 120.530 123.834 -3.304 RESID 130 (F): HA 4.440 4.440 4.096 0.344 RESID 130 (F): C 179.046 179.046 177.390 1.656 RESID 130 (F): CA 58.730 58.730 61.737 -3.007 RESID 130 (F): CB 36.520 36.520 38.589 -2.069 RESID 130 (F): H 8.712 8.712 9.394 -0.682 RESID 131 (E): N 121.180 121.180 119.875 1.305 RESID 131 (E): HA 4.025 4.025 3.848 0.177 RESID 131 (E): C 178.039 178.039 178.305 -0.266 RESID 131 (E): CA 59.870 59.870 60.629 -0.759 RESID 131 (E): CB 29.470 29.470 29.229 0.241 RESID 131 (E): H 8.961 8.961 8.681 0.280 RESID 132 (D): N 120.930 120.930 119.145 1.785 RESID 132 (D): HA 4.397 4.397 4.462 -0.065 RESID 132 (D): C 180.369 180.369 178.658 1.711 RESID 132 (D): CA 57.690 57.690 57.031 0.659 RESID 132 (D): CB 40.740 40.740 40.594 0.146 RESID 132 (D): H 8.369 8.369 7.607 0.762 RESID 133 (I): N 120.360 120.360 120.081 0.279 RESID 133 (I): HA 3.509 3.509 3.616 -0.107 RESID 133 (I): C 178.895 178.895 178.213 0.682 RESID 133 (I): CA 66.280 66.280 65.296 0.984 RESID 133 (I): CB 37.530 37.530 37.811 -0.281 RESID 133 (I): H 8.062 8.062 8.282 -0.220 RESID 134 (S): N 120.050 120.050 116.802 3.248 RESID 134 (S): HA 4.074 4.074 4.230 -0.156 RESID 134 (S): C 176.934 176.934 176.341 0.593 RESID 134 (S): CA 61.240 61.240 61.362 -0.122 RESID 134 (S): CB 63.400 63.400 62.950 0.450 RESID 134 (S): H 8.823 8.823 8.315 0.508 RESID 135 (K): N 119.060 119.060 120.564 -1.504 RESID 135 (K): HA 3.930 3.930 3.990 -0.060 RESID 135 (K): C 178.986 178.986 178.520 0.466 RESID 135 (K): CA 59.270 59.270 59.242 0.028 RESID 135 (K): CB 32.470 32.470 32.459 0.011 RESID 135 (K): H 8.258 8.258 8.111 0.147 RESID 136 (A): N 118.350 118.350 120.027 -1.677 RESID 136 (A): HA 4.202 4.202 4.371 -0.169 RESID 136 (A): C 178.653 178.653 179.263 -0.610 RESID 136 (A): CA 54.480 54.480 54.444 0.036 RESID 136 (A): CB 18.841 18.841 19.123 -0.282 RESID 136 (A): H 7.538 7.538 7.741 -0.203 RESID 137 (T): N 101.770 101.770 108.592 -6.822 RESID 137 (T): HA 4.274 4.274 4.221 0.053 RESID 137 (T): C 172.932 172.932 175.201 -2.269 RESID 137 (T): CA 61.990 61.990 63.138 -1.148 RESID 137 (T): CB 71.200 71.200 70.261 0.939 RESID 137 (T): H 7.777 7.777 8.171 -0.394 RESID 138 (H): N 113.660 113.660 119.479 -5.819 RESID 138 (H): HA 3.959 3.959 4.196 -0.237 RESID 138 (H): C 173.700 173.700 173.260 0.440 RESID 138 (H): CA 56.330 56.330 57.277 -0.947 RESID 138 (H): CB 25.410 25.410 27.661 -2.251 RESID 138 (H): H 7.567 7.567 7.924 -0.357 RESID 139 (L): N 120.070 120.070 115.329 4.741 RESID 139 (L): HA 4.843 4.843 4.878 -0.035 RESID 139 (L): C 174.376 174.376 174.387 -0.011 RESID 139 (L): CA 51.870 51.870 51.774 0.096 RESID 139 (L): CB 44.750 44.750 42.898 1.852 RESID 139 (L): H 7.513 7.513 7.543 -0.030 RESID 140 (P): HA 4.391 4.391 4.639 -0.248 RESID 140 (P): C 177.985 177.985 178.398 -0.413 RESID 140 (P): CA 62.390 62.390 62.220 0.170 RESID 140 (P): CB 32.070 32.070 32.671 -0.601 RESID 141 (K): N 123.930 123.930 120.756 3.174 RESID 141 (K): HA 3.819 3.819 3.826 -0.007 RESID 141 (K): C 178.083 178.083 178.133 -0.050 RESID 141 (K): CA 60.830 60.830 60.456 0.374 RESID 141 (K): CB 31.890 31.890 32.092 -0.202 RESID 141 (K): H 8.950 8.950 8.508 0.442 RESID 142 (D): N 114.510 114.510 115.336 -0.826 RESID 142 (D): HA 4.495 4.495 4.489 0.006 RESID 142 (D): C 176.656 176.656 177.035 -0.379 RESID 142 (D): CA 55.590 55.590 56.424 -0.834 RESID 142 (D): CB 39.740 39.740 40.722 -0.982 RESID 142 (D): H 8.491 8.491 8.530 -0.039 RESID 143 (N): N 116.400 116.400 115.071 1.329 RESID 143 (N): HA 5.066 5.066 4.919 0.147 RESID 143 (N): C 175.954 175.954 176.280 -0.326 RESID 143 (N): CA 53.220 53.220 53.615 -0.395 RESID 143 (N): CB 40.950 40.950 40.370 0.580 RESID 143 (N): H 8.191 8.191 7.953 0.238 RESID 144 (V): N 120.490 120.490 121.090 -0.600 RESID 144 (V): HA 3.323 3.323 3.379 -0.056 RESID 144 (V): C 176.423 176.423 176.583 -0.160 RESID 144 (V): CA 66.990 66.990 67.119 -0.129 RESID 144 (V): CB 31.440 31.440 31.389 0.051 RESID 144 (V): H 7.472 7.472 7.810 -0.338 RESID 145 (E): N 122.340 122.340 118.435 3.905 RESID 145 (E): HA 3.261 3.261 3.572 -0.311 RESID 145 (E): C 177.853 177.853 178.351 -0.498 RESID 145 (E): CA 60.830 60.830 59.718 1.112 RESID 145 (E): CB 28.810 28.810 28.885 -0.075 RESID 145 (E): H 9.141 9.141 8.022 1.119 RESID 146 (H): N 116.970 116.970 118.990 -2.020 RESID 146 (H): HA 4.174 4.174 4.420 -0.246 RESID 146 (H): C 177.947 177.947 177.787 0.160 RESID 146 (H): CA 59.540 59.540 58.561 0.979 RESID 146 (H): CB 30.450 30.450 29.746 0.704 RESID 146 (H): H 8.162 8.162 7.333 0.829 RESID 147 (L): N 120.670 120.670 121.017 -0.347 RESID 147 (L): HA 3.960 3.960 4.091 -0.131 RESID 147 (L): C 178.427 178.427 178.835 -0.408 RESID 147 (L): CA 58.270 58.270 58.178 0.092 RESID 147 (L): CB 41.736 41.736 41.507 0.230 RESID 147 (L): H 7.336 7.336 7.938 -0.602 RESID 148 (V): N 118.060 118.060 116.395 1.665 RESID 148 (V): HA 3.223 3.223 3.671 -0.448 RESID 148 (V): C 177.801 177.801 177.869 -0.068 RESID 148 (V): CA 66.961 66.961 65.936 1.025 RESID 148 (V): CB 31.010 31.010 31.209 -0.199 RESID 148 (V): H 8.172 8.172 7.976 0.196 RESID 149 (M): N 117.770 117.770 119.623 -1.853 RESID 149 (M): HA 4.123 4.123 4.062 0.061 RESID 149 (M): C 179.823 179.823 178.713 1.110 RESID 149 (M): CA 58.630 58.630 59.506 -0.876 RESID 149 (M): CB 31.496 31.496 32.036 -0.540 RESID 149 (M): H 8.585 8.585 8.566 0.019 RESID 150 (R): N 121.900 121.900 119.528 2.372 RESID 150 (R): HA 4.094 4.094 4.050 0.044 RESID 150 (R): C 177.928 177.928 178.289 -0.361 RESID 150 (R): CA 58.150 58.150 59.303 -1.153 RESID 150 (R): CB 28.750 28.750 29.745 -0.996 RESID 150 (R): H 8.160 8.160 8.328 -0.168 RESID 151 (A): N 121.710 121.710 122.565 -0.855 RESID 151 (A): HA 3.798 3.798 3.986 -0.188 RESID 151 (A): C 179.518 179.518 179.510 0.008 RESID 151 (A): CA 55.740 55.740 55.183 0.557 RESID 151 (A): CB 17.890 17.890 18.328 -0.438 RESID 151 (A): H 8.165 8.165 7.578 0.587 RESID 152 (I): N 118.590 118.590 118.289 0.301 RESID 152 (I): HA 4.382 4.382 3.808 0.574 RESID 152 (I): C 181.439 181.439 179.325 2.114 RESID 152 (I): CA 64.560 64.560 64.675 -0.115 RESID 152 (I): CB 38.700 38.700 37.950 0.750 RESID 152 (I): H 8.331 8.331 8.197 0.134 RESID 153 (S): N 120.250 120.250 116.239 4.011 RESID 153 (S): HA 4.279 4.279 4.211 0.068 RESID 153 (S): C 176.745 176.745 175.955 0.790 RESID 153 (S): CA 62.040 62.040 61.657 0.383 RESID 153 (S): CB 62.930 62.930 63.138 -0.208 RESID 153 (S): H 8.756 8.756 8.278 0.478 RESID 154 (L): N 119.480 119.480 117.544 1.936 RESID 154 (L): HA 4.345 4.345 4.201 0.144 RESID 154 (L): C 177.351 177.351 177.875 -0.524 RESID 154 (L): CA 55.455 55.455 55.962 -0.507 RESID 154 (L): CB 44.000 44.000 42.275 1.725 RESID 154 (L): H 8.129 8.129 8.119 0.010 RESID 155 (G): N 106.990 106.990 106.392 0.598 RESID 155 (G): C 174.867 174.867 175.448 -0.581 RESID 155 (G): CA 45.800 45.800 46.101 -0.301 RESID 155 (G): H 8.023 8.023 7.920 0.103 RESID 156 (L): N 116.510 116.510 119.317 -2.807 RESID 156 (L): HA 4.260 4.260 4.317 -0.057 RESID 156 (L): C 175.387 175.387 176.004 -0.617 RESID 156 (L): CA 55.930 55.930 56.350 -0.420 RESID 156 (L): CB 43.220 43.220 42.425 0.796 RESID 156 (L): H 8.101 8.101 7.582 0.519 RESID 157 (L): N 112.790 112.790 111.307 1.483 RESID 157 (L): HA 5.000 5.000 5.023 -0.023 RESID 157 (L): C 175.382 175.382 174.856 0.526 RESID 157 (L): CA 53.640 53.640 53.796 -0.156 RESID 157 (L): CB 46.560 46.560 45.252 1.308 RESID 157 (L): H 7.194 7.194 7.406 -0.212 RESID 158 (K): N 121.010 121.010 119.872 1.138 RESID 158 (K): HA 4.795 4.795 4.791 0.004 RESID 158 (K): C 175.461 175.461 175.434 0.027 RESID 158 (K): CA 56.060 56.060 55.761 0.299 RESID 158 (K): CB 36.190 36.190 34.469 1.721 RESID 158 (K): H 9.056 9.056 8.788 0.268 RESID 159 (G): N 109.800 109.800 111.425 -1.625 RESID 159 (G): C 170.992 170.992 173.006 -2.014 RESID 159 (G): CA 46.140 46.140 44.987 1.153 RESID 159 (G): H 8.287 8.287 8.169 0.118 RESID 160 (S): N 112.940 112.940 114.570 -1.630 RESID 160 (S): HA 4.780 4.780 4.783 -0.003 RESID 160 (S): C 172.525 172.525 173.332 -0.807 RESID 160 (S): CA 56.840 56.840 57.658 -0.818 RESID 160 (S): CB 65.660 65.660 66.404 -0.744 RESID 160 (S): H 8.847 8.847 8.766 0.081 RESID 161 (I): N 123.020 123.020 124.499 -1.479 RESID 161 (I): HA 4.406 4.406 4.116 0.290 RESID 161 (I): C 174.457 174.457 175.776 -1.319 RESID 161 (I): CA 61.419 61.419 61.556 -0.137 RESID 161 (I): CB 40.228 40.228 38.926 1.302 RESID 161 (I): H 8.867 8.867 8.680 0.187 RESID 162 (D): N 128.130 128.130 125.882 2.248 RESID 162 (D): HA 4.916 4.916 4.997 -0.081 RESID 162 (D): C 176.575 176.575 176.594 -0.019 RESID 162 (D): CA 51.740 51.740 52.829 -1.089 RESID 162 (D): CB 41.140 41.140 40.870 0.270 RESID 162 (D): H 8.955 8.955 8.697 0.258 RESID 163 (Q): N 123.480 123.480 119.331 4.149 RESID 163 (Q): HA 3.853 3.853 3.471 0.382 RESID 163 (Q): C 177.627 177.627 176.799 0.828 RESID 163 (Q): CA 59.210 59.210 58.337 0.873 RESID 163 (Q): CB 28.920 28.920 28.235 0.685 RESID 163 (Q): H 8.982 8.982 8.483 0.499 RESID 164 (V): N 119.220 119.220 119.101 0.119 RESID 164 (V): HA 3.683 3.683 3.749 -0.066 RESID 164 (V): C 177.519 177.519 177.127 0.392 RESID 164 (V): CA 65.770 65.770 64.648 1.122 RESID 164 (V): CB 31.930 31.930 31.215 0.715 RESID 164 (V): H 7.974 7.974 8.198 -0.224 RESID 165 (N): N 114.430 114.430 116.228 -1.798 RESID 165 (N): HA 4.601 4.601 4.686 -0.085 RESID 165 (N): C 172.795 172.795 174.638 -1.843 RESID 165 (N): CA 52.900 52.900 53.198 -0.298 RESID 165 (N): CB 38.830 38.830 39.530 -0.700 RESID 165 (N): H 7.502 7.502 7.760 -0.258 RESID 166 (E): N 116.970 116.970 113.526 3.444 RESID 166 (E): HA 2.014 2.014 3.012 -0.998 RESID 166 (E): C 174.562 174.562 173.932 0.630 RESID 166 (E): CA 56.228 56.228 56.962 -0.734 RESID 166 (E): CB 26.816 26.816 27.288 -0.472 RESID 166 (E): H 7.268 7.268 7.660 -0.392 RESID 167 (L): N 117.360 117.360 117.481 -0.121 RESID 167 (L): HA 4.998 4.998 5.363 -0.365 RESID 167 (L): C 175.659 175.659 175.878 -0.219 RESID 167 (L): CA 53.670 53.670 53.246 0.423 RESID 167 (L): CB 47.310 47.310 46.405 0.905 RESID 167 (L): H 7.699 7.699 7.695 0.004 RESID 168 (V): N 125.350 125.350 117.988 7.362 RESID 168 (V): HA 4.839 4.839 4.672 0.167 RESID 168 (V): C 174.792 174.792 174.713 0.079 RESID 168 (V): CA 61.130 61.130 61.293 -0.163 RESID 168 (V): CB 34.349 34.349 36.184 -1.835 RESID 168 (V): H 9.445 9.445 9.112 0.333 RESID 169 (T): N 123.020 123.020 122.280 0.740 RESID 169 (T): HA 4.869 4.869 5.145 -0.276 RESID 169 (T): C 173.876 173.876 173.925 -0.049 RESID 169 (T): CA 61.580 61.580 61.474 0.106 RESID 169 (T): CB 69.750 69.750 69.488 0.262 RESID 169 (T): H 8.824 8.824 9.063 -0.239 RESID 170 (I): N 126.700 126.700 127.351 -0.651 RESID 170 (I): HA 4.542 4.542 4.125 0.417 RESID 170 (I): C 175.672 175.672 175.664 0.008 RESID 170 (I): CA 60.330 60.330 61.316 -0.986 RESID 170 (I): CB 39.610 39.610 38.763 0.847 RESID 170 (I): H 8.911 8.911 8.419 0.492 RESID 171 (S): N 122.780 122.780 118.781 3.999 RESID 171 (S): HA 4.670 4.670 4.794 -0.124 RESID 171 (S): C 174.700 174.700 173.646 1.054 RESID 171 (S): CA 58.280 58.280 58.848 -0.568 RESID 171 (S): CB 64.560 64.560 65.749 -1.189 RESID 171 (S): H 9.242 9.242 9.114 0.128 RESID 172 (W): N 123.970 123.970 120.948 3.022 RESID 172 (W): HA 4.635 4.635 4.827 -0.192 RESID 172 (W): C 172.618 172.618 173.311 -0.693 RESID 172 (W): CA 58.910 58.910 58.034 0.876 RESID 172 (W): CB 31.650 31.650 33.041 -1.391 RESID 172 (W): H 7.929 7.929 7.764 0.165 RESID 173 (V): N 123.660 123.660 122.869 0.791 RESID 173 (V): HA 4.130 4.130 4.055 0.075 RESID 173 (V): C 170.746 170.746 172.674 -1.928 RESID 173 (V): CA 59.100 59.100 59.866 -0.766 RESID 173 (V): CB 35.220 35.220 35.034 0.186 RESID 173 (V): H 6.764 6.764 7.404 -0.640 RESID 174 (Q): N 126.430 126.430 126.732 -0.302 RESID 174 (Q): HA 3.606 3.606 4.015 -0.409 RESID 174 (Q): C 172.955 172.955 175.164 -2.209 RESID 174 (Q): CA 54.050 54.050 54.031 0.019 RESID 174 (Q): CB 29.760 29.760 30.044 -0.284 RESID 174 (Q): H 7.071 7.071 8.551 -1.480 RESID 175 (P): HA 3.861 3.861 3.316 0.545 RESID 175 (P): C 175.955 175.955 175.660 0.295 RESID 175 (P): CA 62.750 62.750 63.225 -0.475 RESID 175 (P): CB 32.400 32.400 31.848 0.552 N HA C CA CB H RESID 4 (D): ----- ----- -0.938 0.807 0.469 ----- RESID 5 (F): -2.244 -0.262 0.706 0.699 0.094 -0.965 RESID 6 (N): -3.776 -0.080 -0.454 -0.285 0.864 -0.633 RESID 7 (S): -4.213 0.110 0.981 -0.740 -0.343 -0.687 RESID 8 (F): -0.152 -0.117 1.002 0.342 -0.174 0.033 RESID 9 (Y): 1.546 -0.019 -1.045 -0.197 -0.002 -0.649 RESID 10 (Y): -1.368 0.023 2.084 0.733 -0.259 -0.107 RESID 11 (T): -2.615 0.127 ----- -0.634 0.461 0.253 RESID 12 (S): 2.578 -0.776 -0.462 0.978 -0.570 -0.067 RESID 13 (L): 0.570 -0.286 1.545 0.980 -0.685 0.216 RESID 14 (L): -0.420 0.144 1.441 0.439 -0.420 -0.917 RESID 15 (Y): 2.894 0.058 -0.662 -0.073 -0.243 -0.273 RESID 16 (L): -0.253 0.020 0.086 -0.352 0.506 0.351 RESID 17 (S): 0.064 0.206 -0.854 -0.057 0.275 0.123 RESID 18 (T): -0.912 0.174 -0.256 -1.780 0.853 -0.321 RESID 19 (L): 1.213 -0.364 1.154 1.747 -2.255 -0.357 RESID 20 (E): 1.592 0.309 0.092 -0.853 0.320 0.002 RESID 21 (P): ----- 0.110 -0.346 0.345 -0.104 ----- RESID 22 (S): -5.398 -0.007 1.052 0.884 1.355 -0.096 RESID 23 (T): 3.311 -0.048 -1.477 1.009 -0.373 0.281 RESID 24 (S): -0.904 0.140 -0.542 -1.696 0.327 -0.134 RESID 25 (I): 1.967 0.291 0.608 0.369 1.736 0.168 RESID 26 (T): 1.571 -0.173 -0.112 1.290 0.677 0.543 RESID 27 (L): 2.209 -0.054 0.753 1.078 -0.306 0.221 RESID 28 (A): -1.274 0.215 -1.633 0.349 0.029 0.264 RESID 29 (E): 0.349 -0.054 0.541 0.103 0.568 -0.365 RESID 30 (R): 0.995 -0.100 -1.407 1.057 0.937 0.362 RESID 31 (Q): -1.526 -0.120 -0.718 -0.339 0.068 0.449 RESID 32 (Q): -0.890 -0.244 -1.079 -0.086 -0.137 0.017 RESID 33 (L): -1.826 0.273 0.836 0.606 0.285 -0.573 RESID 34 (A): -0.985 -0.283 0.693 0.301 0.832 -0.381 RESID 35 (Y): 1.325 -0.073 -1.101 -0.207 0.318 0.217 RESID 36 (D): 0.585 -0.000 1.822 0.217 -0.390 0.464 RESID 37 (L): 2.643 0.109 -0.335 0.019 0.775 0.544 RESID 38 (S): 1.059 -0.514 -2.610 -2.811 0.784 -0.170 RESID 39 (I): -0.613 -0.214 -1.784 -0.969 -1.293 0.086 RESID 40 (S): -0.624 0.441 -1.170 0.368 -0.200 -0.501 RESID 41 (A): 0.457 -0.226 -1.354 -0.057 0.231 -0.139 RESID 42 (L): -5.053 -0.755 1.088 0.698 0.010 -0.432 RESID 43 (L): -1.153 -0.159 0.331 0.644 0.105 -0.041 RESID 44 (G): -0.100 ----- 2.413 2.197 ----- 0.117 RESID 45 (D): 3.183 -0.090 1.006 -1.093 -1.586 1.010 RESID 46 (K): 2.431 0.345 1.055 1.027 2.382 0.508 RESID 47 (I): 2.987 -0.280 -0.391 0.639 -4.266 -0.909 RESID 48 (Y): 0.910 -0.384 -1.206 0.210 -1.351 -0.263 RESID 49 (N): -6.022 -0.060 0.586 1.927 3.636 -0.828 RESID 50 (F): 3.337 0.837 -1.194 -5.178 -0.101 0.603 RESID 51 (G): 1.407 ----- -0.078 0.939 ----- 0.206 RESID 52 (E): -2.096 -0.063 -0.901 0.070 0.037 0.150 RESID 53 (L): -2.848 0.018 -0.780 -0.115 0.838 0.118 RESID 54 (L): -4.298 -0.266 1.494 0.654 -0.203 -0.379 RESID 55 (H): 0.216 -0.107 -0.607 0.120 -1.965 -0.015 RESID 56 (H): 2.634 -0.185 1.900 2.875 0.397 0.153 RESID 57 (P): ----- 0.206 1.450 0.202 0.867 ----- RESID 58 (I): 5.598 0.590 0.764 -1.373 0.783 4.495 RESID 59 (M): 3.822 0.178 0.491 -0.359 0.326 -0.089 RESID 60 (E): 0.079 -0.042 -0.522 -0.621 0.637 -0.085 RESID 61 (T): -3.005 -0.000 0.074 -0.132 0.405 -0.158 RESID 62 (I): -1.359 0.084 -0.106 -0.258 0.378 -0.387 RESID 63 (V): 5.015 -0.396 -1.215 -0.246 -0.127 -0.795 RESID 64 (N): -1.415 -0.017 -0.202 -0.614 -0.244 0.598 RESID 65 (D): 1.050 0.153 1.007 -0.974 0.266 -0.110 RESID 66 (S): ----- 0.437 1.025 1.379 1.302 -1.750 RESID 67 (N): -0.192 0.185 0.639 -0.167 0.183 0.155 RESID 68 (Y): -0.352 0.171 0.447 2.478 2.256 0.456 RESID 69 (D): -0.099 0.051 0.759 0.009 -0.390 -0.279 RESID 70 (W): -2.201 -0.294 -1.697 -0.603 -1.174 0.103 RESID 71 (L): 3.158 -0.596 -0.041 0.152 1.108 -0.667 RESID 72 (F): -2.518 -0.200 1.547 0.792 -0.083 -1.583 RESID 73 (Q): -0.529 0.264 0.928 0.298 -0.421 -0.037 RESID 74 (L): -0.144 0.029 -0.361 0.837 0.560 0.220 RESID 75 (L): -1.104 0.173 1.276 0.132 1.238 -0.379 RESID 76 (N): 0.309 0.251 -0.410 0.826 1.139 0.238 RESID 77 (A): -0.668 0.196 0.202 0.607 -0.924 0.292 RESID 78 (L): -1.367 0.023 -1.454 1.313 0.217 -0.265 RESID 79 (T): -0.525 -0.257 0.084 0.977 -0.190 -0.168 RESID 80 (V): -3.744 0.410 -0.049 -1.477 0.151 0.112 RESID 81 (G): 3.844 ----- 0.188 2.194 ----- 0.151 RESID 82 (D): -1.579 0.261 -0.590 0.670 -0.088 0.516 RESID 83 (F): 0.433 -0.237 0.366 1.124 0.525 0.801 RESID 84 (D): -0.251 0.017 0.345 0.011 -0.368 0.358 RESID 85 (K): 2.287 0.006 -0.482 -0.467 0.090 -0.414 RESID 86 (F): -2.721 -0.210 -1.000 0.815 1.205 -0.403 RESID 87 (D): -1.427 0.142 0.011 0.202 1.293 -0.161 RESID 88 (S): -2.632 -0.053 0.989 -0.115 -0.063 -0.358 RESID 89 (L): -0.270 0.070 2.095 -0.066 1.471 0.814 RESID 90 (I): -0.765 0.179 -1.349 -1.939 -0.377 -0.031 RESID 91 (K): 0.076 -0.042 0.580 0.279 0.497 -0.556 RESID 92 (V): -3.059 0.001 0.163 -0.806 0.059 -0.195 RESID 93 (Q): -2.374 0.073 -0.174 -0.573 0.127 -0.287 RESID 94 (I): -1.482 -0.059 -2.627 0.187 -0.340 0.477 RESID 95 (S): -4.033 0.013 -0.901 -1.106 0.245 -0.851 RESID 96 (K): 0.674 0.118 -0.081 -0.270 0.725 -0.287 RESID 97 (I): -0.518 0.035 -0.373 -0.465 -2.471 0.269 RESID 98 (P): ----- -0.014 0.214 0.661 0.311 ----- RESID 99 (I): -3.417 0.234 -0.844 0.492 0.295 0.393 RESID 100 (L): 0.151 0.430 -0.826 -0.635 1.126 -0.048 RESID 101 (A): -0.307 0.008 1.766 0.629 -0.054 -0.309 RESID 102 (Q): -1.066 -0.078 -0.487 -0.413 -0.683 0.350 RESID 103 (H): 3.180 0.045 0.995 2.178 1.458 -0.348 RESID 104 (E): 0.219 0.017 0.137 0.852 -0.057 -0.265 RESID 105 (S): -1.805 -0.030 0.753 0.188 -0.706 0.291 RESID 106 (F): -0.255 0.009 1.072 0.246 -0.040 0.570 RESID 107 (L): 0.836 0.176 -0.717 0.338 0.757 0.221 RESID 108 (R): -2.300 0.170 0.066 -0.554 -0.991 0.006 RESID 109 (Q): 0.925 0.142 ----- 0.014 1.061 -0.300 RESID 110 (K): -0.029 0.065 -0.343 3.241 -1.342 0.502 RESID 111 (I): -3.358 0.211 1.124 0.941 -0.553 -0.276 RESID 112 (C): 5.592 -0.199 -0.255 1.355 -0.390 -0.151 RESID 113 (L): -1.800 0.173 -0.298 -0.023 1.135 -0.058 RESID 114 (M): -0.618 -0.039 0.597 0.626 0.363 0.183 RESID 115 (T): -0.832 0.135 1.226 -0.053 -0.027 0.338 RESID 116 (L): 2.360 -0.205 -1.092 1.072 0.502 0.548 RESID 117 (I): -4.772 0.252 0.022 -1.215 -0.782 -0.183 RESID 118 (E): 0.999 0.053 -0.450 -0.258 -0.324 -0.495 RESID 119 (T): -2.931 -0.090 -1.382 0.318 0.675 0.187 RESID 120 (V): -3.829 -0.015 0.237 -0.602 0.162 -0.279 RESID 121 (F): -2.927 0.027 1.135 0.356 1.031 -0.033 RESID 122 (V): -0.552 0.266 0.945 0.523 -0.107 0.463 RESID 123 (K): -0.214 0.016 0.248 0.852 -0.224 -0.188 RESID 124 (N): 0.822 -0.076 -0.261 -0.073 -0.500 0.049 RESID 125 (I): -0.823 0.024 0.100 -0.541 1.951 0.240 RESID 126 (R): -0.534 0.141 0.080 -0.485 -0.570 -0.016 RESID 127 (M): -0.108 0.170 0.272 0.760 0.018 -0.280 RESID 128 (L): -0.653 -0.088 -0.262 1.224 -0.587 -0.113 RESID 129 (S): 4.001 0.259 0.472 -0.341 0.657 1.252 RESID 130 (F): -3.304 0.344 1.656 -3.007 -2.069 -0.682 RESID 131 (E): 1.305 0.177 -0.266 -0.759 0.241 0.280 RESID 132 (D): 1.785 -0.065 1.711 0.659 0.146 0.762 RESID 133 (I): 0.279 -0.107 0.682 0.984 -0.281 -0.220 RESID 134 (S): 3.248 -0.156 0.593 -0.122 0.450 0.508 RESID 135 (K): -1.504 -0.060 0.466 0.028 0.011 0.147 RESID 136 (A): -1.677 -0.169 -0.610 0.036 -0.282 -0.203 RESID 137 (T): -6.822 0.053 -2.269 -1.148 0.939 -0.394 RESID 138 (H): -5.819 -0.237 0.440 -0.947 -2.251 -0.357 RESID 139 (L): 4.741 -0.035 -0.011 0.096 1.852 -0.030 RESID 140 (P): ----- -0.248 -0.413 0.170 -0.601 ----- RESID 141 (K): 3.174 -0.007 -0.050 0.374 -0.202 0.442 RESID 142 (D): -0.826 0.006 -0.379 -0.834 -0.982 -0.039 RESID 143 (N): 1.329 0.147 -0.326 -0.395 0.580 0.238 RESID 144 (V): -0.600 -0.056 -0.160 -0.129 0.051 -0.338 RESID 145 (E): 3.905 -0.311 -0.498 1.112 -0.075 1.119 RESID 146 (H): -2.020 -0.246 0.160 0.979 0.704 0.829 RESID 147 (L): -0.347 -0.131 -0.408 0.092 0.230 -0.602 RESID 148 (V): 1.665 -0.448 -0.068 1.025 -0.199 0.196 RESID 149 (M): -1.853 0.061 1.110 -0.876 -0.540 0.019 RESID 150 (R): 2.372 0.044 -0.361 -1.153 -0.996 -0.168 RESID 151 (A): -0.855 -0.188 0.008 0.557 -0.438 0.587 RESID 152 (I): 0.301 0.574 2.114 -0.115 0.750 0.134 RESID 153 (S): 4.011 0.068 0.790 0.383 -0.208 0.478 RESID 154 (L): 1.936 0.144 -0.524 -0.507 1.725 0.010 RESID 155 (G): 0.598 ----- -0.581 -0.301 ----- 0.103 RESID 156 (L): -2.807 -0.057 -0.617 -0.420 0.796 0.519 RESID 157 (L): 1.483 -0.023 0.526 -0.156 1.308 -0.212 RESID 158 (K): 1.138 0.004 0.027 0.299 1.721 0.268 RESID 159 (G): -1.625 ----- -2.014 1.153 ----- 0.118 RESID 160 (S): -1.630 -0.003 -0.807 -0.818 -0.744 0.081 RESID 161 (I): -1.479 0.290 -1.319 -0.137 1.302 0.187 RESID 162 (D): 2.248 -0.081 -0.019 -1.089 0.270 0.258 RESID 163 (Q): 4.149 0.382 0.828 0.873 0.685 0.499 RESID 164 (V): 0.119 -0.066 0.392 1.122 0.715 -0.224 RESID 165 (N): -1.798 -0.085 -1.843 -0.298 -0.700 -0.258 RESID 166 (E): 3.444 -0.998 0.630 -0.734 -0.472 -0.392 RESID 167 (L): -0.121 -0.365 -0.219 0.423 0.905 0.004 RESID 168 (V): 7.362 0.167 0.079 -0.163 -1.835 0.333 RESID 169 (T): 0.740 -0.276 -0.049 0.106 0.262 -0.239 RESID 170 (I): -0.651 0.417 0.008 -0.986 0.847 0.492 RESID 171 (S): 3.999 -0.124 1.054 -0.568 -1.189 0.128 RESID 172 (W): 3.022 -0.192 -0.693 0.876 -1.391 0.165 RESID 173 (V): 0.791 0.075 -1.928 -0.766 0.186 -0.640 RESID 174 (Q): -0.302 -0.409 -2.209 0.019 -0.284 -1.480 RESID 175 (P): ----- 0.545 0.295 -0.475 0.552 ----- DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 165 Average Difference: 0.076 +/- 2.440 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 177 Average Difference: -0.008 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 170 Average Difference: -0.004 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 173 Average Difference: -0.109 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 168 Average Difference: -0.124 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 166 Average Difference: -0.010 +/- 0.578 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.115 0.025 RESID 2 (K): CA 56.090 56.090 54.736 1.353 RESID 2 (K): CB 32.930 32.930 34.776 -1.846 RESID 4 (D): C 176.140 176.140 177.487 -1.347 RESID 4 (D): CA 55.530 55.530 55.318 0.212 RESID 4 (D): CB 41.980 41.980 41.412 0.568 RESID 5 (F): N 122.270 122.270 124.771 -2.501 RESID 5 (F): HA 4.179 4.179 4.250 -0.071 RESID 5 (F): C 177.706 177.706 177.817 -0.111 RESID 5 (F): CA 61.880 61.880 61.258 0.622 RESID 5 (F): CB 38.900 38.900 38.953 -0.052 RESID 5 (F): H 7.853 7.853 8.675 -0.822 RESID 6 (N): N 114.920 114.920 118.838 -3.918 RESID 6 (N): HA 4.401 4.401 4.467 -0.066 RESID 6 (N): C 176.990 176.990 177.969 -0.979 RESID 6 (N): CA 56.470 56.470 56.998 -0.528 RESID 6 (N): CB 39.223 39.223 38.207 1.016 RESID 6 (N): H 8.051 8.051 8.822 -0.771 RESID 7 (S): N 112.970 112.970 117.703 -4.733 RESID 7 (S): HA 4.435 4.435 4.228 0.207 RESID 7 (S): C 177.780 177.780 176.461 1.319 RESID 7 (S): CA 61.440 61.440 61.937 -0.497 RESID 7 (S): CB 62.770 62.770 63.268 -0.498 RESID 7 (S): H 8.041 8.041 7.932 0.109 RESID 8 (F): N 123.560 123.560 123.357 0.203 RESID 8 (F): HA 4.067 4.067 4.181 -0.114 RESID 8 (F): C 177.959 177.959 177.324 0.635 RESID 8 (F): CA 62.110 62.110 61.662 0.448 RESID 8 (F): CB 38.966 38.966 39.173 -0.207 RESID 8 (F): H 8.364 8.364 8.620 -0.256 RESID 9 (Y): N 122.550 122.550 121.428 1.122 RESID 9 (Y): HA 4.000 4.000 3.999 0.001 RESID 9 (Y): C 176.360 176.360 176.848 -0.488 RESID 9 (Y): CA 62.010 62.010 62.347 -0.337 RESID 9 (Y): CB 38.200 38.200 38.344 -0.144 RESID 9 (Y): H 8.230 8.230 8.947 -0.717 RESID 10 (Y): N 115.490 115.490 118.783 -3.293 RESID 10 (Y): HA 4.106 4.106 3.965 0.141 RESID 10 (Y): C 180.280 180.280 177.690 2.590 RESID 10 (Y): CA 62.520 62.520 61.635 0.885 RESID 10 (Y): CB 37.930 37.930 38.873 -0.944 RESID 10 (Y): H 7.958 7.958 8.455 -0.497 RESID 11 (T): N 115.140 115.140 116.190 -1.050 RESID 11 (T): HA 3.934 3.934 3.725 0.209 RESID 11 (T): CA 66.560 66.560 66.947 -0.387 RESID 11 (T): CB 68.750 68.750 67.932 0.818 RESID 11 (T): H 8.806 8.806 8.590 0.216 RESID 12 (S): N 120.384 120.384 117.525 2.859 RESID 12 (S): HA 3.346 3.346 4.092 -0.746 RESID 12 (S): C 175.891 175.891 175.908 -0.017 RESID 12 (S): CA 62.740 62.740 61.967 0.773 RESID 12 (S): CB 62.580 62.580 63.090 -0.510 RESID 12 (S): H 8.151 8.151 8.342 -0.191 RESID 13 (L): N 121.640 121.640 120.068 1.572 RESID 13 (L): HA 3.801 3.801 4.331 -0.530 RESID 13 (L): C 180.374 180.374 178.008 2.366 RESID 13 (L): CA 58.350 58.350 56.801 1.549 RESID 13 (L): CB 41.410 41.410 42.043 -0.633 RESID 13 (L): H 7.893 7.893 7.522 0.371 RESID 14 (L): N 120.470 120.470 121.609 -1.139 RESID 14 (L): HA 4.161 4.161 3.762 0.399 RESID 14 (L): C 179.880 179.880 177.915 1.965 RESID 14 (L): CA 58.000 58.000 57.661 0.339 RESID 14 (L): CB 41.550 41.550 41.211 0.339 RESID 14 (L): H 7.528 7.528 8.259 -0.731 RESID 15 (Y): N 122.257 122.257 119.121 3.136 RESID 15 (Y): HA 4.265 4.265 4.184 0.081 RESID 15 (Y): C 177.033 177.033 177.510 -0.477 RESID 15 (Y): CA 60.730 60.730 60.750 -0.020 RESID 15 (Y): CB 38.100 38.100 38.224 -0.124 RESID 15 (Y): H 8.135 8.135 8.222 -0.087 RESID 16 (L): N 118.440 118.440 118.127 0.313 RESID 16 (L): HA 3.805 3.805 3.839 -0.034 RESID 16 (L): C 179.055 179.055 178.324 0.731 RESID 16 (L): CA 57.213 57.213 57.255 -0.042 RESID 16 (L): CB 42.065 42.065 41.614 0.451 RESID 16 (L): H 8.452 8.452 7.783 0.669 RESID 17 (S): N 114.450 114.450 113.644 0.806 RESID 17 (S): HA 4.430 4.430 4.201 0.229 RESID 17 (S): C 175.197 175.197 175.853 -0.656 RESID 17 (S): CA 61.040 61.040 61.013 0.027 RESID 17 (S): CB 63.460 63.460 63.492 -0.032 RESID 17 (S): H 7.848 7.848 7.709 0.139 RESID 18 (T): N 110.850 110.850 113.911 -3.061 RESID 18 (T): HA 4.452 4.452 4.248 0.204 RESID 18 (T): C 174.439 174.439 175.285 -0.846 RESID 18 (T): CA 61.421 61.421 63.142 -1.721 RESID 18 (T): CB 69.940 69.940 69.622 0.318 RESID 18 (T): H 7.505 7.505 7.737 -0.232 RESID 19 (L): N 123.180 123.180 124.345 -1.165 RESID 19 (L): HA 4.160 4.160 4.076 0.084 RESID 19 (L): C 176.926 176.926 175.874 1.052 RESID 19 (L): CA 55.290 55.290 55.369 -0.079 RESID 19 (L): CB 42.448 42.448 42.337 0.111 RESID 19 (L): H 7.095 7.095 7.478 -0.383 RESID 20 (E): N 125.330 125.330 125.535 -0.205 RESID 20 (E): HA 4.608 4.608 4.366 0.242 RESID 20 (E): C 175.915 175.915 176.511 -0.596 RESID 20 (E): CA 54.773 54.773 54.075 0.698 RESID 20 (E): CB 29.590 29.590 29.417 0.173 RESID 20 (E): H 8.535 8.535 8.281 0.254 RESID 21 (P): HA 4.333 4.333 4.304 0.029 RESID 21 (P): C 177.196 177.196 178.474 -1.278 RESID 21 (P): CA 64.780 64.780 64.944 -0.163 RESID 21 (P): CB 31.850 31.850 32.084 -0.234 RESID 22 (S): N 111.220 111.220 115.503 -4.283 RESID 22 (S): HA 4.398 4.398 4.232 0.166 RESID 22 (S): C 175.056 175.056 175.438 -0.382 RESID 22 (S): CA 58.530 58.530 60.594 -2.064 RESID 22 (S): CB 63.500 63.500 63.024 0.476 RESID 22 (S): H 7.967 7.967 8.617 -0.650 RESID 23 (T): N 117.440 117.440 115.384 2.056 RESID 23 (T): HA 4.279 4.279 4.540 -0.261 RESID 23 (T): C 174.573 174.573 173.621 0.952 RESID 23 (T): CA 62.920 62.920 61.088 1.832 RESID 23 (T): CB 69.260 69.260 69.351 -0.091 RESID 23 (T): H 7.936 7.936 7.586 0.350 RESID 24 (S): N 119.820 119.820 118.603 1.217 RESID 24 (S): HA 4.485 4.485 4.283 0.202 RESID 24 (S): C 174.082 174.082 175.184 -1.102 RESID 24 (S): CA 58.600 58.600 59.829 -1.229 RESID 24 (S): CB 63.430 63.430 63.798 -0.368 RESID 24 (S): H 8.438 8.438 7.663 0.775 RESID 25 (I): N 123.140 123.140 120.114 3.026 RESID 25 (I): HA 4.479 4.479 4.141 0.338 RESID 25 (I): C 176.472 176.472 176.273 0.199 RESID 25 (I): CA 61.010 61.010 61.014 -0.005 RESID 25 (I): CB 39.460 39.460 38.262 1.198 RESID 25 (I): H 7.870 7.870 8.196 -0.326 RESID 26 (T): N 118.120 118.120 113.785 4.335 RESID 26 (T): HA 4.394 4.394 4.370 0.024 RESID 26 (T): C 175.540 175.540 175.340 0.200 RESID 26 (T): CA 61.890 61.890 61.373 0.517 RESID 26 (T): CB 71.320 71.320 69.871 1.449 RESID 26 (T): H 8.649 8.649 8.191 0.458 RESID 27 (L): N 123.130 123.130 122.830 0.300 RESID 27 (L): HA 4.089 4.089 4.018 0.071 RESID 27 (L): C 178.653 178.653 178.070 0.583 RESID 27 (L): CA 58.760 58.760 58.337 0.423 RESID 27 (L): CB 41.180 41.180 41.520 -0.340 RESID 27 (L): H 8.766 8.766 8.544 0.221 RESID 28 (A): N 119.510 119.510 120.405 -0.895 RESID 28 (A): HA 4.263 4.263 4.058 0.205 RESID 28 (A): C 178.218 178.218 179.901 -1.683 RESID 28 (A): CA 55.320 55.320 54.990 0.330 RESID 28 (A): CB 18.120 18.120 18.082 0.038 RESID 28 (A): H 8.546 8.546 8.371 0.175 RESID 29 (E): N 118.210 118.210 118.152 0.058 RESID 29 (E): HA 4.081 4.081 4.120 -0.039 RESID 29 (E): C 179.929 179.929 179.414 0.515 RESID 29 (E): CA 59.300 59.300 59.157 0.143 RESID 29 (E): CB 30.076 30.076 29.512 0.564 RESID 29 (E): H 7.719 7.719 7.798 -0.079 RESID 30 (R): N 121.350 121.350 120.323 1.027 RESID 30 (R): HA 3.959 3.959 4.011 -0.052 RESID 30 (R): C 177.538 177.538 178.943 -1.405 RESID 30 (R): CA 60.645 60.645 59.794 0.851 RESID 30 (R): CB 31.000 31.000 30.076 0.924 RESID 30 (R): H 8.410 8.410 8.556 -0.146 RESID 31 (Q): N 117.670 117.670 118.970 -1.300 RESID 31 (Q): HA 3.952 3.952 4.092 -0.140 RESID 31 (Q): C 178.220 178.220 178.978 -0.758 RESID 31 (Q): CA 58.955 58.955 59.334 -0.379 RESID 31 (Q): CB 28.630 28.630 28.659 -0.029 RESID 31 (Q): H 8.742 8.742 8.616 0.126 RESID 32 (Q): N 117.910 117.910 118.379 -0.469 RESID 32 (Q): HA 3.987 3.987 4.261 -0.274 RESID 32 (Q): C 177.712 177.712 178.731 -1.019 RESID 32 (Q): CA 58.330 58.330 58.197 0.133 RESID 32 (Q): CB 28.320 28.320 28.477 -0.157 RESID 32 (Q): H 7.732 7.732 7.736 -0.004 RESID 33 (L): N 119.680 119.680 122.183 -2.503 RESID 33 (L): HA 4.404 4.404 4.068 0.336 RESID 33 (L): C 178.876 178.876 177.807 1.069 RESID 33 (L): CA 58.050 58.050 57.666 0.383 RESID 33 (L): CB 41.800 41.800 41.462 0.338 RESID 33 (L): H 7.846 7.846 8.527 -0.681 RESID 34 (A): N 121.660 121.660 121.934 -0.274 RESID 34 (A): HA 3.741 3.741 3.961 -0.220 RESID 34 (A): C 180.025 180.025 179.097 0.928 RESID 34 (A): CA 55.670 55.670 55.452 0.218 RESID 34 (A): CB 18.940 18.940 18.165 0.775 RESID 34 (A): H 8.308 8.308 8.622 -0.314 RESID 35 (Y): N 120.860 120.860 119.590 1.270 RESID 35 (Y): HA 3.758 3.758 3.720 0.038 RESID 35 (Y): C 176.384 176.384 177.150 -0.766 RESID 35 (Y): CA 62.020 62.020 61.429 0.591 RESID 35 (Y): CB 38.460 38.460 38.191 0.270 RESID 35 (Y): H 8.457 8.457 8.333 0.124 RESID 36 (D): N 120.570 120.570 119.441 1.129 RESID 36 (D): HA 4.235 4.235 4.112 0.123 RESID 36 (D): C 180.544 180.544 178.593 1.951 RESID 36 (D): CA 57.940 57.940 57.332 0.608 RESID 36 (D): CB 40.470 40.470 40.848 -0.378 RESID 36 (D): H 9.072 9.072 8.433 0.639 RESID 37 (L): N 123.000 123.000 121.508 1.492 RESID 37 (L): HA 4.146 4.146 4.061 0.085 RESID 37 (L): C 178.743 178.743 178.324 0.419 RESID 37 (L): CA 58.614 58.614 58.691 -0.077 RESID 37 (L): CB 42.810 42.810 41.958 0.852 RESID 37 (L): H 9.068 9.068 8.488 0.580 RESID 38 (S): N 116.650 116.650 115.035 1.615 RESID 38 (S): HA 3.680 3.680 4.143 -0.463 RESID 38 (S): C 174.113 174.113 176.674 -2.561 RESID 38 (S): CA 59.430 59.430 62.648 -3.218 RESID 38 (S): CB 63.559 63.559 62.808 0.751 RESID 38 (S): H 7.824 7.824 7.788 0.036 RESID 39 (I): N 121.198 121.198 121.907 -0.709 RESID 39 (I): HA 3.405 3.405 3.599 -0.194 RESID 39 (I): C 176.113 176.113 177.846 -1.733 RESID 39 (I): CA 62.360 62.360 63.677 -1.317 RESID 39 (I): CB 35.348 35.348 36.703 -1.355 RESID 39 (I): H 8.313 8.313 8.306 0.007 RESID 40 (S): N 115.537 115.537 115.651 -0.114 RESID 40 (S): HA 4.534 4.534 4.161 0.373 RESID 40 (S): C 174.881 174.881 175.935 -1.054 RESID 40 (S): CA 62.520 62.520 61.923 0.597 RESID 40 (S): CB 62.670 62.670 62.904 -0.234 RESID 40 (S): H 7.961 7.961 8.363 -0.402 RESID 41 (A): N 123.360 123.360 124.136 -0.776 RESID 41 (A): HA 3.592 3.592 3.644 -0.052 RESID 41 (A): C 178.822 178.822 179.854 -1.032 RESID 41 (A): CA 54.122 54.122 54.453 -0.331 RESID 41 (A): CB 18.390 18.390 18.331 0.059 RESID 41 (A): H 7.878 7.878 7.801 0.077 RESID 42 (L): N 115.790 115.790 119.347 -3.557 RESID 42 (L): HA 3.576 3.576 4.177 -0.601 RESID 42 (L): C 179.683 179.683 178.576 1.107 RESID 42 (L): CA 58.731 58.731 57.591 1.140 RESID 42 (L): CB 42.210 42.210 42.304 -0.094 RESID 42 (L): H 7.737 7.737 8.143 -0.406 RESID 43 (L): N 113.670 113.670 114.289 -0.619 RESID 43 (L): HA 4.007 4.007 4.085 -0.078 RESID 43 (L): C 177.279 177.279 177.044 0.235 RESID 43 (L): CA 54.930 54.930 54.186 0.744 RESID 43 (L): CB 40.820 40.820 41.192 -0.372 RESID 43 (L): H 7.798 7.798 7.769 0.029 RESID 44 (G): N 108.270 108.270 108.109 0.161 RESID 44 (G): C 177.020 177.020 174.405 2.615 RESID 44 (G): CA 46.890 46.890 44.708 2.182 RESID 44 (G): H 7.984 7.984 7.497 0.487 RESID 45 (D): N 128.400 128.400 126.391 2.009 RESID 45 (D): HA 4.559 4.559 4.309 0.250 RESID 45 (D): C 177.183 177.183 176.740 0.443 RESID 45 (D): CA 55.450 55.450 56.457 -1.007 RESID 45 (D): CB 39.790 39.790 41.086 -1.296 RESID 45 (D): H 9.073 9.073 8.220 0.853 RESID 46 (K): N 117.230 117.230 115.676 1.554 RESID 46 (K): HA 4.945 4.945 4.738 0.207 RESID 46 (K): C 176.544 176.544 176.870 -0.326 RESID 46 (K): CA 55.610 55.610 55.422 0.188 RESID 46 (K): CB 33.960 33.960 32.905 1.055 RESID 46 (K): H 8.987 8.987 8.167 0.820 RESID 47 (I): N 121.540 121.540 123.129 -1.589 RESID 47 (I): HA 4.097 4.097 3.749 0.348 RESID 47 (I): C 174.082 174.082 174.672 -0.590 RESID 47 (I): CA 61.080 61.080 62.241 -1.161 RESID 47 (I): CB 37.008 37.008 38.175 -1.167 RESID 47 (I): H 6.840 6.840 7.732 -0.892 RESID 48 (Y): N 123.820 123.820 121.445 2.375 RESID 48 (Y): HA 4.309 4.309 4.733 -0.424 RESID 48 (Y): C 173.249 173.249 175.355 -2.106 RESID 48 (Y): CA 57.350 57.350 59.006 -1.656 RESID 48 (Y): CB 39.230 39.230 41.042 -1.812 RESID 48 (Y): H 8.511 8.511 8.394 0.117 RESID 49 (N): N 116.100 116.100 118.783 -2.683 RESID 49 (N): HA 4.451 4.451 4.555 -0.104 RESID 49 (N): C 175.429 175.429 176.713 -1.284 RESID 49 (N): CA 53.077 53.077 54.799 -1.722 RESID 49 (N): CB 39.916 39.916 38.693 1.223 RESID 49 (N): H 6.906 6.906 8.075 -1.169 RESID 50 (F): N 124.360 124.360 115.197 9.163 RESID 50 (F): HA 5.011 5.011 3.991 1.020 RESID 50 (F): C 176.190 176.190 177.070 -0.880 RESID 50 (F): CA 55.863 55.863 60.792 -4.929 RESID 50 (F): CB 38.482 38.482 37.009 1.473 RESID 50 (F): H 8.980 8.980 8.048 0.932 RESID 51 (G): N 109.740 109.740 105.904 3.836 RESID 51 (G): C 175.758 175.758 175.529 0.229 RESID 51 (G): CA 48.300 48.300 46.796 1.504 RESID 51 (G): H 8.658 8.658 8.435 0.223 RESID 52 (E): N 120.700 120.700 123.182 -2.482 RESID 52 (E): HA 4.082 4.082 4.211 -0.129 RESID 52 (E): C 178.240 178.240 179.166 -0.926 RESID 52 (E): CA 59.210 59.210 59.213 -0.003 RESID 52 (E): CB 29.739 29.739 29.827 -0.088 RESID 52 (E): H 8.321 8.321 8.586 -0.265 RESID 53 (L): N 119.400 119.400 122.402 -3.002 RESID 53 (L): HA 4.158 4.158 4.132 0.026 RESID 53 (L): C 178.344 178.344 178.771 -0.427 RESID 53 (L): CA 57.790 57.790 58.093 -0.303 RESID 53 (L): CB 42.840 42.840 41.958 0.882 RESID 53 (L): H 7.694 7.694 7.909 -0.215 RESID 54 (L): N 114.230 114.230 117.781 -3.551 RESID 54 (L): HA 3.923 3.923 4.265 -0.342 RESID 54 (L): C 178.643 178.643 177.023 1.620 RESID 54 (L): CA 57.730 57.730 56.316 1.414 RESID 54 (L): CB 41.850 41.850 41.823 0.027 RESID 54 (L): H 8.369 8.369 8.235 0.134 RESID 55 (H): N 113.420 113.420 113.598 -0.178 RESID 55 (H): HA 4.707 4.707 4.896 -0.189 RESID 55 (H): C 173.981 173.981 174.507 -0.526 RESID 55 (H): CA 55.520 55.520 55.494 0.026 RESID 55 (H): CB 29.280 29.280 31.075 -1.795 RESID 55 (H): H 7.569 7.569 7.531 0.038 RESID 56 (H): N 126.050 126.050 123.278 2.772 RESID 56 (H): HA 4.481 4.481 4.680 -0.199 RESID 56 (H): C 176.705 176.705 175.316 1.389 RESID 56 (H): CA 57.350 57.350 55.484 1.866 RESID 56 (H): CB 31.720 31.720 31.686 0.034 RESID 56 (H): H 8.068 8.068 8.062 0.006 RESID 57 (P): HA 4.377 4.377 4.290 0.087 RESID 57 (P): C 179.790 179.790 178.592 1.198 RESID 57 (P): CA 65.440 65.440 64.851 0.589 RESID 57 (P): CB 32.430 32.430 31.848 0.582 RESID 58 (I): N 124.900 124.900 120.805 4.095 RESID 58 (I): HA 4.270 4.270 3.823 0.447 RESID 58 (I): C 177.782 177.782 176.988 0.794 RESID 58 (I): CA 62.530 62.530 63.604 -1.074 RESID 58 (I): CB 38.270 38.270 37.612 0.658 RESID 58 (I): H 11.871 11.871 7.483 4.388 RESID 59 (M): N 120.230 120.230 117.502 2.728 RESID 59 (M): HA 4.431 4.431 4.143 0.288 RESID 59 (M): C 178.757 178.757 178.054 0.703 RESID 59 (M): CA 55.720 55.720 59.020 -3.300 RESID 59 (M): CB 30.980 30.980 31.883 -0.903 RESID 59 (M): H 8.152 8.152 8.220 -0.068 RESID 60 (E): N 119.080 119.080 119.125 -0.045 RESID 60 (E): HA 4.008 4.008 3.980 0.028 RESID 60 (E): C 178.242 178.242 178.838 -0.596 RESID 60 (E): CA 58.520 58.520 59.134 -0.614 RESID 60 (E): CB 29.547 29.547 29.340 0.207 RESID 60 (E): H 7.889 7.889 7.994 -0.105 RESID 61 (T): N 106.740 106.740 110.952 -4.212 RESID 61 (T): HA 4.120 4.120 4.139 -0.019 RESID 61 (T): C 176.056 176.056 175.968 0.088 RESID 61 (T): CA 64.520 64.520 64.965 -0.445 RESID 61 (T): CB 69.420 69.420 69.032 0.388 RESID 61 (T): H 7.558 7.558 7.831 -0.273 RESID 62 (I): N 113.140 113.140 112.930 0.210 RESID 62 (I): HA 4.587 4.587 4.640 -0.053 RESID 62 (I): C 176.843 176.843 177.224 -0.381 RESID 62 (I): CA 61.790 61.790 62.076 -0.286 RESID 62 (I): CB 40.370 40.370 40.449 -0.079 RESID 62 (I): H 7.235 7.235 7.538 -0.303 RESID 63 (V): N 122.110 122.110 120.145 1.965 RESID 63 (V): HA 3.346 3.346 3.484 -0.138 RESID 63 (V): C 175.165 175.165 177.346 -2.181 RESID 63 (V): CA 64.440 64.440 66.073 -1.633 RESID 63 (V): CB 31.199 31.199 30.518 0.680 RESID 63 (V): H 7.436 7.436 8.126 -0.690 RESID 64 (N): N 116.810 116.810 118.467 -1.657 RESID 64 (N): HA 4.781 4.781 4.456 0.325 RESID 64 (N): C 174.101 174.101 176.314 -2.213 RESID 64 (N): CA 52.900 52.900 55.518 -2.618 RESID 64 (N): CB 38.779 38.779 38.571 0.208 RESID 64 (N): H 8.352 8.352 7.564 0.788 RESID 65 (D): N 120.930 120.930 118.103 2.827 RESID 65 (D): HA 4.880 4.880 4.575 0.305 RESID 65 (D): C 177.534 177.534 175.914 1.620 RESID 65 (D): CA 53.170 53.170 54.279 -1.109 RESID 65 (D): CB 43.100 43.100 41.070 2.030 RESID 65 (D): H 7.453 7.453 8.114 -0.661 RESID 66 (S): HA 4.356 4.356 3.925 0.431 RESID 66 (S): C 176.310 176.310 175.176 1.134 RESID 66 (S): CA 61.350 61.350 59.397 1.954 RESID 66 (S): CB 63.120 63.120 61.728 1.392 RESID 66 (S): H 7.010 7.010 7.866 -0.856 RESID 67 (N): N 120.050 120.050 119.257 0.793 RESID 67 (N): HA 4.605 4.605 4.391 0.214 RESID 67 (N): C 176.107 176.107 175.011 1.096 RESID 67 (N): CA 55.570 55.570 55.404 0.166 RESID 67 (N): CB 38.600 38.600 38.382 0.218 RESID 67 (N): H 9.014 9.014 8.579 0.435 RESID 68 (Y): N 114.840 114.840 113.960 0.880 RESID 68 (Y): HA 4.519 4.519 4.182 0.337 RESID 68 (Y): C 175.709 175.709 175.408 0.301 RESID 68 (Y): CA 57.610 57.610 55.699 1.911 RESID 68 (Y): CB 39.750 39.750 37.777 1.973 RESID 68 (Y): H 8.276 8.276 7.475 0.801 RESID 69 (D): N 122.810 122.810 122.752 0.058 RESID 69 (D): HA 4.452 4.452 4.371 0.081 RESID 69 (D): C 178.371 178.371 177.640 0.731 RESID 69 (D): CA 58.630 58.630 58.539 0.091 RESID 69 (D): CB 40.630 40.630 40.955 -0.325 RESID 69 (D): H 7.806 7.806 8.060 -0.254 RESID 70 (W): N 117.270 117.270 119.115 -1.845 RESID 70 (W): HA 4.164 4.164 4.493 -0.329 RESID 70 (W): C 176.090 176.090 177.830 -1.740 RESID 70 (W): CA 58.530 58.530 58.977 -0.447 RESID 70 (W): CB 27.550 27.550 28.565 -1.015 RESID 70 (W): H 8.172 8.172 7.850 0.322 RESID 71 (L): N 125.263 125.263 122.363 2.900 RESID 71 (L): HA 3.240 3.240 4.026 -0.786 RESID 71 (L): C 178.306 178.306 178.122 0.184 RESID 71 (L): CA 57.610 57.610 57.262 0.348 RESID 71 (L): CB 41.190 41.190 40.456 0.734 RESID 71 (L): H 6.251 6.251 6.948 -0.697 RESID 72 (F): N 117.630 117.630 119.742 -2.112 RESID 72 (F): HA 3.813 3.813 3.989 -0.176 RESID 72 (F): C 178.797 178.797 177.302 1.495 RESID 72 (F): CA 62.571 62.571 62.060 0.511 RESID 72 (F): CB 38.810 38.810 39.045 -0.235 RESID 72 (F): H 6.996 6.996 8.710 -1.714 RESID 73 (Q): N 117.950 117.950 118.149 -0.199 RESID 73 (Q): HA 4.066 4.066 3.871 0.195 RESID 73 (Q): C 179.341 179.341 178.224 1.117 RESID 73 (Q): CA 59.090 59.090 59.175 -0.085 RESID 73 (Q): CB 28.250 28.250 28.831 -0.581 RESID 73 (Q): H 8.415 8.415 8.428 -0.013 RESID 74 (L): N 122.275 122.275 122.574 -0.299 RESID 74 (L): HA 4.070 4.070 4.088 -0.018 RESID 74 (L): C 177.889 177.889 178.358 -0.469 RESID 74 (L): CA 58.570 58.570 57.704 0.866 RESID 74 (L): CB 42.180 42.180 41.747 0.433 RESID 74 (L): H 8.365 8.365 8.096 0.269 RESID 75 (L): N 118.123 118.123 119.411 -1.288 RESID 75 (L): HA 3.727 3.727 3.636 0.091 RESID 75 (L): C 180.172 180.172 178.868 1.304 RESID 75 (L): CA 58.453 58.453 58.510 -0.057 RESID 75 (L): CB 42.340 42.340 41.147 1.193 RESID 75 (L): H 8.210 8.210 8.700 -0.490 RESID 76 (N): N 117.960 117.960 117.837 0.123 RESID 76 (N): HA 4.375 4.375 4.181 0.194 RESID 76 (N): C 176.582 176.582 177.125 -0.543 RESID 76 (N): CA 56.960 56.960 56.173 0.787 RESID 76 (N): CB 38.950 38.950 37.883 1.067 RESID 76 (N): H 8.363 8.363 8.242 0.121 RESID 77 (A): N 121.740 121.740 122.213 -0.473 RESID 77 (A): HA 4.167 4.167 4.041 0.126 RESID 77 (A): C 179.988 179.988 179.883 0.105 RESID 77 (A): CA 55.560 55.560 54.963 0.597 RESID 77 (A): CB 17.330 17.330 18.344 -1.014 RESID 77 (A): H 8.385 8.385 8.205 0.180 RESID 78 (L): N 116.550 116.550 118.064 -1.514 RESID 78 (L): HA 3.653 3.653 3.863 -0.210 RESID 78 (L): C 177.576 177.576 178.940 -1.364 RESID 78 (L): CA 58.984 58.984 57.968 1.016 RESID 78 (L): CB 42.010 42.010 41.752 0.258 RESID 78 (L): H 7.965 7.965 8.361 -0.396 RESID 79 (T): N 113.220 113.220 112.270 0.950 RESID 79 (T): HA 3.807 3.807 4.070 -0.263 RESID 79 (T): C 176.163 176.163 176.040 0.123 RESID 79 (T): CA 66.980 66.980 66.024 0.956 RESID 79 (T): CB 69.240 69.240 69.444 -0.204 RESID 79 (T): H 7.565 7.565 7.813 -0.248 RESID 80 (V): N 110.800 110.800 112.278 -1.478 RESID 80 (V): HA 4.509 4.509 4.360 0.149 RESID 80 (V): C 176.751 176.751 176.290 0.461 RESID 80 (V): CA 60.890 60.890 61.859 -0.969 RESID 80 (V): CB 32.005 32.005 32.095 -0.090 RESID 80 (V): H 7.792 7.792 7.748 0.044 RESID 81 (G): N 112.910 112.910 109.458 3.452 RESID 81 (G): C 173.874 173.874 174.296 -0.422 RESID 81 (G): CA 47.280 47.280 45.844 1.436 RESID 81 (G): H 7.506 7.506 7.290 0.216 RESID 82 (D): N 119.112 119.112 120.861 -1.749 RESID 82 (D): HA 4.840 4.840 4.642 0.198 RESID 82 (D): C 175.706 175.706 176.178 -0.472 RESID 82 (D): CA 51.920 51.920 51.750 0.170 RESID 82 (D): CB 39.950 39.950 39.906 0.044 RESID 82 (D): H 8.254 8.254 8.084 0.170 RESID 83 (F): N 123.870 123.870 123.220 0.650 RESID 83 (F): HA 3.828 3.828 4.216 -0.388 RESID 83 (F): C 177.950 177.950 177.011 0.939 RESID 83 (F): CA 62.570 62.570 60.488 2.082 RESID 83 (F): CB 39.120 39.120 38.331 0.789 RESID 83 (F): H 8.025 8.025 7.771 0.254 RESID 84 (D): N 119.583 119.583 121.009 -1.426 RESID 84 (D): HA 4.522 4.522 4.490 0.032 RESID 84 (D): C 179.005 179.005 178.622 0.383 RESID 84 (D): CA 57.660 57.660 57.531 0.129 RESID 84 (D): CB 40.560 40.560 40.835 -0.275 RESID 84 (D): H 8.464 8.464 7.720 0.744 RESID 85 (K): N 122.200 122.200 119.537 2.663 RESID 85 (K): HA 4.092 4.092 4.126 -0.034 RESID 85 (K): C 178.580 178.580 179.078 -0.498 RESID 85 (K): CA 58.250 58.250 58.238 0.012 RESID 85 (K): CB 32.310 32.310 32.109 0.201 RESID 85 (K): H 8.009 8.009 8.311 -0.302 RESID 86 (F): N 118.590 118.590 121.681 -3.091 RESID 86 (F): HA 3.836 3.836 4.122 -0.286 RESID 86 (F): C 175.649 175.649 176.605 -0.956 RESID 86 (F): CA 62.410 62.410 61.472 0.938 RESID 86 (F): CB 40.080 40.080 38.993 1.087 RESID 86 (F): H 8.331 8.331 8.755 -0.424 RESID 87 (D): N 117.790 117.790 119.407 -1.617 RESID 87 (D): HA 4.198 4.198 4.156 0.042 RESID 87 (D): C 178.542 178.542 178.525 0.017 RESID 87 (D): CA 57.840 57.840 57.698 0.142 RESID 87 (D): CB 41.890 41.890 40.631 1.259 RESID 87 (D): H 8.560 8.560 8.752 -0.192 RESID 88 (S): N 112.940 112.940 114.652 -1.712 RESID 88 (S): HA 4.153 4.153 4.276 -0.123 RESID 88 (S): C 176.823 176.823 175.760 1.063 RESID 88 (S): CA 61.590 61.590 61.594 -0.004 RESID 88 (S): CB 63.085 63.085 63.264 -0.179 RESID 88 (S): H 7.757 7.757 8.050 -0.293 RESID 89 (L): N 121.710 121.710 119.852 1.858 RESID 89 (L): HA 4.168 4.168 4.214 -0.046 RESID 89 (L): C 180.006 180.006 178.075 1.931 RESID 89 (L): CA 57.830 57.830 56.517 1.313 RESID 89 (L): CB 43.380 43.380 42.128 1.252 RESID 89 (L): H 8.173 8.173 7.322 0.851 RESID 90 (I): N 119.830 119.830 120.780 -0.950 RESID 90 (I): HA 3.545 3.545 3.402 0.143 RESID 90 (I): C 177.083 177.083 178.546 -1.463 RESID 90 (I): CA 62.910 62.910 64.817 -1.907 RESID 90 (I): CB 36.080 36.080 36.482 -0.402 RESID 90 (I): H 8.424 8.424 8.414 0.010 RESID 91 (K): N 117.980 117.980 118.113 -0.133 RESID 91 (K): HA 3.901 3.901 3.991 -0.090 RESID 91 (K): C 178.803 178.803 177.336 1.467 RESID 91 (K): CA 59.510 59.510 59.117 0.393 RESID 91 (K): CB 32.760 32.760 32.478 0.282 RESID 91 (K): H 7.569 7.569 8.140 -0.571 RESID 92 (V): N 115.450 115.450 118.041 -2.591 RESID 92 (V): HA 3.928 3.928 4.057 -0.129 RESID 92 (V): C 177.767 177.767 177.305 0.462 RESID 92 (V): CA 64.550 64.550 64.817 -0.267 RESID 92 (V): CB 32.790 32.790 33.327 -0.537 RESID 92 (V): H 7.432 7.432 7.530 -0.098 RESID 93 (Q): N 117.250 117.250 119.479 -2.229 RESID 93 (Q): HA 3.997 3.997 4.018 -0.021 RESID 93 (Q): C 178.756 178.756 178.853 -0.097 RESID 93 (Q): CA 57.560 57.560 57.772 -0.211 RESID 93 (Q): CB 28.670 28.670 28.503 0.167 RESID 93 (Q): H 8.127 8.127 8.475 -0.348 RESID 94 (I): N 118.013 118.013 119.934 -1.921 RESID 94 (I): HA 3.640 3.640 3.707 -0.067 RESID 94 (I): C 176.252 176.252 178.631 -2.379 RESID 94 (I): CA 64.980 64.980 63.832 1.148 RESID 94 (I): CB 37.130 37.130 36.777 0.353 RESID 94 (I): H 8.390 8.390 7.753 0.637 RESID 95 (S): N 112.220 112.220 116.178 -3.958 RESID 95 (S): HA 4.158 4.158 4.137 0.021 RESID 95 (S): C 174.893 174.893 175.886 -0.993 RESID 95 (S): CA 59.890 59.890 61.314 -1.424 RESID 95 (S): CB 63.170 63.170 62.910 0.259 RESID 95 (S): H 7.227 7.227 8.219 -0.992 RESID 96 (K): N 119.000 119.000 118.236 0.764 RESID 96 (K): HA 4.325 4.325 4.197 0.128 RESID 96 (K): C 175.903 175.903 176.150 -0.247 RESID 96 (K): CA 56.600 56.600 56.980 -0.380 RESID 96 (K): CB 33.940 33.940 33.187 0.753 RESID 96 (K): H 7.250 7.250 7.530 -0.280 RESID 97 (I): N 120.530 120.530 120.686 -0.156 RESID 97 (I): HA 4.599 4.599 4.566 0.033 RESID 97 (I): C 173.784 173.784 174.154 -0.370 RESID 97 (I): CA 57.412 57.412 57.835 -0.423 RESID 97 (I): CB 37.560 37.560 40.031 -2.471 RESID 97 (I): H 7.713 7.713 7.349 0.364 RESID 98 (P): HA 4.293 4.293 4.271 0.022 RESID 98 (P): C 178.885 178.885 178.290 0.595 RESID 98 (P): CA 66.320 66.320 65.830 0.490 RESID 98 (P): CB 32.270 32.270 32.098 0.172 RESID 99 (I): N 115.600 115.600 118.386 -2.786 RESID 99 (I): HA 4.292 4.292 3.841 0.451 RESID 99 (I): C 177.025 177.025 177.506 -0.481 RESID 99 (I): CA 63.780 63.780 64.609 -0.829 RESID 99 (I): CB 38.080 38.080 38.042 0.038 RESID 99 (I): H 8.552 8.552 7.983 0.569 RESID 100 (L): N 119.430 119.430 120.613 -1.183 RESID 100 (L): HA 4.223 4.223 3.822 0.401 RESID 100 (L): C 178.223 178.223 178.935 -0.712 RESID 100 (L): CA 57.110 57.110 57.981 -0.871 RESID 100 (L): CB 42.220 42.220 41.157 1.063 RESID 100 (L): H 7.404 7.404 7.589 -0.185 RESID 101 (A): N 121.390 121.390 121.112 0.278 RESID 101 (A): HA 3.917 3.917 3.861 0.056 RESID 101 (A): C 181.827 181.827 180.116 1.711 RESID 101 (A): CA 55.410 55.410 54.876 0.534 RESID 101 (A): CB 17.950 17.950 18.084 -0.134 RESID 101 (A): H 7.839 7.839 8.180 -0.341 RESID 102 (Q): N 115.470 115.470 116.305 -0.835 RESID 102 (Q): HA 4.077 4.077 4.100 -0.023 RESID 102 (Q): C 176.572 176.572 176.850 -0.278 RESID 102 (Q): CA 57.580 57.580 57.794 -0.214 RESID 102 (Q): CB 28.630 28.630 29.244 -0.614 RESID 102 (Q): H 8.276 8.276 7.750 0.526 RESID 103 (H): N 115.980 115.980 112.724 3.256 RESID 103 (H): HA 5.124 5.124 4.443 0.681 RESID 103 (H): C 175.326 175.326 174.182 1.144 RESID 103 (H): CA 56.350 56.350 53.842 2.508 RESID 103 (H): CB 30.990 30.990 29.424 1.565 RESID 103 (H): H 7.450 7.450 7.719 -0.269 RESID 104 (E): N 122.920 122.920 122.719 0.201 RESID 104 (E): HA 3.813 3.813 3.725 0.088 RESID 104 (E): C 177.960 177.960 177.731 0.229 RESID 104 (E): CA 61.510 61.510 60.927 0.583 RESID 104 (E): CB 29.500 29.500 29.408 0.092 RESID 104 (E): H 7.332 7.332 7.402 -0.070 RESID 105 (S): N 113.180 113.180 115.035 -1.855 RESID 105 (S): HA 4.234 4.234 4.309 -0.075 RESID 105 (S): C 177.512 177.512 176.876 0.636 RESID 105 (S): CA 62.100 62.100 61.122 0.978 RESID 105 (S): CB 62.100 62.100 62.858 -0.758 RESID 105 (S): H 8.931 8.931 8.618 0.313 RESID 106 (F): N 123.770 123.770 121.517 2.253 RESID 106 (F): HA 4.427 4.427 4.398 0.029 RESID 106 (F): C 178.007 178.007 177.805 0.202 RESID 106 (F): CA 61.390 61.390 58.740 2.650 RESID 106 (F): CB 39.130 39.130 38.029 1.101 RESID 106 (F): H 8.040 8.040 7.280 0.760 RESID 107 (L): N 121.397 121.397 120.099 1.298 RESID 107 (L): HA 4.006 4.006 3.949 0.058 RESID 107 (L): C 178.165 178.165 179.098 -0.933 RESID 107 (L): CA 58.280 58.280 58.267 0.012 RESID 107 (L): CB 42.169 42.169 41.434 0.735 RESID 107 (L): H 8.481 8.481 8.319 0.162 RESID 108 (R): N 117.450 117.450 118.912 -1.462 RESID 108 (R): HA 4.139 4.139 4.047 0.092 RESID 108 (R): C 178.343 178.343 178.227 0.116 RESID 108 (R): CA 59.580 59.580 59.883 -0.303 RESID 108 (R): CB 29.170 29.170 29.850 -0.680 RESID 108 (R): H 8.480 8.480 8.656 -0.176 RESID 109 (Q): N 119.098 119.098 119.397 -0.299 RESID 109 (Q): HA 4.075 4.075 4.097 -0.022 RESID 109 (Q): CA 59.295 59.295 58.800 0.495 RESID 109 (Q): CB 29.508 29.508 28.703 0.805 RESID 109 (Q): H 7.886 7.886 8.291 -0.405 RESID 110 (K): N 121.110 121.110 121.734 -0.624 RESID 110 (K): HA 3.988 3.988 4.107 -0.119 RESID 110 (K): C 178.368 178.368 178.725 -0.357 RESID 110 (K): CA 61.550 61.550 58.673 2.877 RESID 110 (K): CB 30.260 30.260 31.808 -1.548 RESID 110 (K): H 8.356 8.356 8.084 0.272 RESID 111 (I): N 116.870 116.870 119.955 -3.085 RESID 111 (I): HA 3.898 3.898 3.658 0.240 RESID 111 (I): C 178.036 178.036 177.008 1.028 RESID 111 (I): CA 65.101 65.101 64.422 0.679 RESID 111 (I): CB 36.915 36.915 37.512 -0.597 RESID 111 (I): H 7.848 7.848 8.164 -0.316 RESID 112 (C): N 123.990 123.990 118.687 5.303 RESID 112 (C): HA 4.081 4.081 3.982 0.099 RESID 112 (C): C 176.276 176.276 176.583 -0.307 RESID 112 (C): CA 65.400 65.400 64.276 1.124 RESID 112 (C): CB 27.370 27.370 27.223 0.147 RESID 112 (C): H 7.473 7.473 7.494 -0.021 RESID 113 (L): N 120.218 120.218 121.528 -1.310 RESID 113 (L): HA 3.843 3.843 3.762 0.081 RESID 113 (L): C 178.584 178.584 179.049 -0.465 RESID 113 (L): CA 58.520 58.520 58.599 -0.079 RESID 113 (L): CB 42.550 42.550 41.596 0.954 RESID 113 (L): H 8.443 8.443 8.554 -0.111 RESID 114 (M): N 116.910 116.910 117.937 -1.027 RESID 114 (M): HA 3.952 3.952 4.284 -0.332 RESID 114 (M): C 178.724 178.724 178.286 0.438 RESID 114 (M): CA 60.070 60.070 59.454 0.616 RESID 114 (M): CB 32.910 32.910 32.755 0.155 RESID 114 (M): H 8.840 8.840 8.833 0.007 RESID 115 (T): N 115.670 115.670 117.747 -2.077 RESID 115 (T): HA 4.083 4.083 3.962 0.121 RESID 115 (T): C 177.434 177.434 176.420 1.014 RESID 115 (T): CA 66.740 66.740 67.009 -0.269 RESID 115 (T): CB 68.630 68.630 68.706 -0.076 RESID 115 (T): H 8.095 8.095 8.171 -0.076 RESID 116 (L): N 125.420 125.420 123.415 2.005 RESID 116 (L): HA 3.855 3.855 4.026 -0.171 RESID 116 (L): C 176.903 176.903 177.995 -1.092 RESID 116 (L): CA 58.936 58.936 57.826 1.110 RESID 116 (L): CB 41.676 41.676 41.260 0.416 RESID 116 (L): H 8.164 8.164 7.657 0.507 RESID 117 (I): N 114.740 114.740 119.678 -4.938 RESID 117 (I): HA 3.619 3.619 3.450 0.169 RESID 117 (I): C 177.806 177.806 177.885 -0.079 RESID 117 (I): CA 64.590 64.590 65.979 -1.389 RESID 117 (I): CB 36.360 36.360 37.543 -1.183 RESID 117 (I): H 8.032 8.032 8.264 -0.232 RESID 118 (E): N 121.200 121.200 119.840 1.360 RESID 118 (E): HA 4.200 4.200 4.032 0.168 RESID 118 (E): C 178.314 178.314 179.034 -0.720 RESID 118 (E): CA 59.980 59.980 60.249 -0.269 RESID 118 (E): CB 29.380 29.380 29.736 -0.356 RESID 118 (E): H 8.176 8.176 8.642 -0.466 RESID 119 (T): N 114.460 114.460 116.696 -2.236 RESID 119 (T): HA 3.917 3.917 4.015 -0.098 RESID 119 (T): C 175.551 175.551 177.161 -1.610 RESID 119 (T): CA 67.470 67.470 66.965 0.505 RESID 119 (T): CB 69.110 69.110 68.601 0.509 RESID 119 (T): H 8.008 8.008 8.200 -0.192 RESID 120 (V): N 118.050 118.050 121.003 -2.953 RESID 120 (V): HA 3.620 3.620 3.740 -0.120 RESID 120 (V): C 178.213 178.213 178.050 0.163 RESID 120 (V): CA 66.020 66.020 66.363 -0.343 RESID 120 (V): CB 31.830 31.830 31.038 0.792 RESID 120 (V): H 7.800 7.800 8.290 -0.490 RESID 121 (F): N 118.360 118.360 121.512 -3.152 RESID 121 (F): HA 4.220 4.220 4.146 0.074 RESID 121 (F): C 178.739 178.739 178.102 0.637 RESID 121 (F): CA 61.540 61.540 61.747 -0.207 RESID 121 (F): CB 40.130 40.130 39.166 0.964 RESID 121 (F): H 8.370 8.370 8.290 0.080 RESID 122 (V): N 118.710 118.710 115.730 2.980 RESID 122 (V): HA 3.625 3.625 3.579 0.046 RESID 122 (V): C 178.247 178.247 177.246 1.001 RESID 122 (V): CA 65.850 65.850 65.474 0.376 RESID 122 (V): CB 31.881 31.881 31.698 0.183 RESID 122 (V): H 8.959 8.959 8.850 0.109 RESID 123 (K): N 115.960 115.960 117.799 -1.839 RESID 123 (K): HA 4.316 4.316 4.236 0.080 RESID 123 (K): C 176.148 176.148 175.784 0.364 RESID 123 (K): CA 56.530 56.530 55.849 0.681 RESID 123 (K): CB 32.030 32.030 31.988 0.042 RESID 123 (K): H 7.688 7.688 7.705 -0.017 RESID 124 (N): N 117.440 117.440 117.048 0.392 RESID 124 (N): HA 4.344 4.344 4.281 0.063 RESID 124 (N): C 174.205 174.205 174.805 -0.600 RESID 124 (N): CA 53.920 53.920 53.788 0.132 RESID 124 (N): CB 37.070 37.070 37.266 -0.196 RESID 124 (N): H 7.560 7.560 7.628 -0.068 RESID 125 (I): N 116.780 116.780 117.740 -0.960 RESID 125 (I): HA 4.110 4.110 4.025 0.085 RESID 125 (I): C 175.909 175.909 175.576 0.333 RESID 125 (I): CA 61.570 61.570 62.148 -0.578 RESID 125 (I): CB 39.970 39.970 38.414 1.556 RESID 125 (I): H 7.658 7.658 8.113 -0.455 RESID 126 (R): N 122.400 122.400 121.009 1.391 RESID 126 (R): HA 4.631 4.631 4.566 0.065 RESID 126 (R): C 175.296 175.296 175.462 -0.166 RESID 126 (R): CA 55.210 55.210 55.879 -0.669 RESID 126 (R): CB 31.217 31.217 32.066 -0.848 RESID 126 (R): H 8.658 8.658 8.505 0.153 RESID 127 (M): N 119.870 119.870 117.628 2.242 RESID 127 (M): HA 5.412 5.412 5.311 0.101 RESID 127 (M): C 174.169 174.169 174.577 -0.408 RESID 127 (M): CA 55.130 55.130 54.423 0.707 RESID 127 (M): CB 35.300 35.300 35.888 -0.588 RESID 127 (M): H 7.487 7.487 7.659 -0.172 RESID 128 (L): N 124.940 124.940 122.949 1.991 RESID 128 (L): HA 4.890 4.890 4.877 0.013 RESID 128 (L): C 174.857 174.857 174.269 0.588 RESID 128 (L): CA 54.170 54.170 53.676 0.494 RESID 128 (L): CB 46.090 46.090 47.039 -0.949 RESID 128 (L): H 8.961 8.961 8.641 0.320 RESID 129 (S): N 119.080 119.080 117.923 1.157 RESID 129 (S): HA 5.503 5.503 5.083 0.420 RESID 129 (S): C 176.225 176.225 175.786 0.439 RESID 129 (S): CA 56.630 56.630 57.411 -0.781 RESID 129 (S): CB 66.030 66.030 64.612 1.418 RESID 129 (S): H 9.512 9.512 8.270 1.242 RESID 130 (F): N 120.530 120.530 123.217 -2.687 RESID 130 (F): HA 4.440 4.440 4.079 0.361 RESID 130 (F): C 179.046 179.046 177.539 1.507 RESID 130 (F): CA 58.730 58.730 60.137 -1.407 RESID 130 (F): CB 36.520 36.520 37.951 -1.431 RESID 130 (F): H 8.712 8.712 9.235 -0.523 RESID 131 (E): N 121.180 121.180 117.662 3.518 RESID 131 (E): HA 4.025 4.025 3.915 0.110 RESID 131 (E): C 178.039 178.039 178.129 -0.090 RESID 131 (E): CA 59.870 59.870 59.606 0.264 RESID 131 (E): CB 29.470 29.470 28.915 0.555 RESID 131 (E): H 8.961 8.961 8.815 0.146 RESID 132 (D): N 120.930 120.930 120.506 0.424 RESID 132 (D): HA 4.397 4.397 4.552 -0.155 RESID 132 (D): C 180.369 180.369 178.506 1.863 RESID 132 (D): CA 57.690 57.690 56.743 0.946 RESID 132 (D): CB 40.740 40.740 40.977 -0.237 RESID 132 (D): H 8.369 8.369 7.670 0.699 RESID 133 (I): N 120.360 120.360 120.149 0.211 RESID 133 (I): HA 3.509 3.509 3.615 -0.106 RESID 133 (I): C 178.895 178.895 178.096 0.799 RESID 133 (I): CA 66.280 66.280 65.894 0.386 RESID 133 (I): CB 37.530 37.530 37.818 -0.288 RESID 133 (I): H 8.062 8.062 8.380 -0.318 RESID 134 (S): N 120.050 120.050 116.605 3.445 RESID 134 (S): HA 4.074 4.074 4.276 -0.202 RESID 134 (S): C 176.934 176.934 176.270 0.664 RESID 134 (S): CA 61.240 61.240 61.378 -0.138 RESID 134 (S): CB 63.400 63.400 62.970 0.430 RESID 134 (S): H 8.823 8.823 8.426 0.397 RESID 135 (K): N 119.060 119.060 120.867 -1.807 RESID 135 (K): HA 3.930 3.930 4.012 -0.082 RESID 135 (K): C 178.986 178.986 178.678 0.308 RESID 135 (K): CA 59.270 59.270 59.015 0.255 RESID 135 (K): CB 32.470 32.470 32.518 -0.048 RESID 135 (K): H 8.258 8.258 7.801 0.457 RESID 136 (A): N 118.350 118.350 120.702 -2.352 RESID 136 (A): HA 4.202 4.202 4.183 0.019 RESID 136 (A): C 178.653 178.653 179.013 -0.360 RESID 136 (A): CA 54.480 54.480 54.827 -0.346 RESID 136 (A): CB 18.841 18.841 19.091 -0.251 RESID 136 (A): H 7.538 7.538 7.937 -0.399 RESID 137 (T): N 101.770 101.770 108.676 -6.906 RESID 137 (T): HA 4.274 4.274 4.155 0.119 RESID 137 (T): C 172.932 172.932 175.264 -2.332 RESID 137 (T): CA 61.990 61.990 62.723 -0.733 RESID 137 (T): CB 71.200 71.200 70.119 1.081 RESID 137 (T): H 7.777 7.777 8.088 -0.311 RESID 138 (H): N 113.660 113.660 115.096 -1.436 RESID 138 (H): HA 3.959 3.959 4.089 -0.130 RESID 138 (H): C 173.700 173.700 173.814 -0.114 RESID 138 (H): CA 56.330 56.330 57.214 -0.883 RESID 138 (H): CB 25.410 25.410 26.294 -0.884 RESID 138 (H): H 7.567 7.567 8.152 -0.585 RESID 139 (L): N 120.070 120.070 120.484 -0.414 RESID 139 (L): HA 4.843 4.843 4.707 0.136 RESID 139 (L): C 174.376 174.376 175.820 -1.444 RESID 139 (L): CA 51.870 51.870 52.023 -0.153 RESID 139 (L): CB 44.750 44.750 42.217 2.533 RESID 139 (L): H 7.513 7.513 7.501 0.012 RESID 140 (P): HA 4.391 4.391 4.607 -0.216 RESID 140 (P): C 177.985 177.985 178.283 -0.298 RESID 140 (P): CA 62.390 62.390 62.423 -0.033 RESID 140 (P): CB 32.070 32.070 32.457 -0.387 RESID 141 (K): N 123.930 123.930 121.097 2.833 RESID 141 (K): HA 3.819 3.819 3.761 0.058 RESID 141 (K): C 178.083 178.083 178.002 0.081 RESID 141 (K): CA 60.830 60.830 60.360 0.470 RESID 141 (K): CB 31.890 31.890 32.038 -0.148 RESID 141 (K): H 8.950 8.950 8.631 0.319 RESID 142 (D): N 114.510 114.510 115.937 -1.427 RESID 142 (D): HA 4.495 4.495 4.401 0.094 RESID 142 (D): C 176.656 176.656 177.104 -0.448 RESID 142 (D): CA 55.590 55.590 56.274 -0.684 RESID 142 (D): CB 39.740 39.740 40.757 -1.017 RESID 142 (D): H 8.491 8.491 8.567 -0.076 RESID 143 (N): N 116.400 116.400 114.677 1.723 RESID 143 (N): HA 5.066 5.066 4.886 0.180 RESID 143 (N): C 175.954 175.954 176.407 -0.453 RESID 143 (N): CA 53.220 53.220 53.680 -0.460 RESID 143 (N): CB 40.950 40.950 40.085 0.865 RESID 143 (N): H 8.191 8.191 7.863 0.328 RESID 144 (V): N 120.490 120.490 121.018 -0.528 RESID 144 (V): HA 3.323 3.323 3.371 -0.048 RESID 144 (V): C 176.423 176.423 176.589 -0.166 RESID 144 (V): CA 66.990 66.990 67.338 -0.348 RESID 144 (V): CB 31.440 31.440 31.608 -0.168 RESID 144 (V): H 7.472 7.472 7.825 -0.353 RESID 145 (E): N 122.340 122.340 118.721 3.619 RESID 145 (E): HA 3.261 3.261 3.580 -0.319 RESID 145 (E): C 177.853 177.853 178.153 -0.300 RESID 145 (E): CA 60.830 60.830 59.594 1.236 RESID 145 (E): CB 28.810 28.810 28.620 0.190 RESID 145 (E): H 9.141 9.141 7.587 1.554 RESID 146 (H): N 116.970 116.970 118.696 -1.726 RESID 146 (H): HA 4.174 4.174 4.358 -0.184 RESID 146 (H): C 177.947 177.947 177.574 0.373 RESID 146 (H): CA 59.540 59.540 58.287 1.253 RESID 146 (H): CB 30.450 30.450 29.541 0.909 RESID 146 (H): H 8.162 8.162 7.722 0.440 RESID 147 (L): N 120.670 120.670 121.133 -0.463 RESID 147 (L): HA 3.960 3.960 4.096 -0.136 RESID 147 (L): C 178.427 178.427 178.744 -0.317 RESID 147 (L): CA 58.270 58.270 58.153 0.117 RESID 147 (L): CB 41.736 41.736 41.544 0.192 RESID 147 (L): H 7.336 7.336 7.960 -0.624 RESID 148 (V): N 118.060 118.060 114.826 3.234 RESID 148 (V): HA 3.223 3.223 3.552 -0.329 RESID 148 (V): C 177.801 177.801 177.984 -0.183 RESID 148 (V): CA 66.961 66.961 65.883 1.078 RESID 148 (V): CB 31.010 31.010 31.463 -0.453 RESID 148 (V): H 8.172 8.172 7.863 0.309 RESID 149 (M): N 117.770 117.770 119.768 -1.998 RESID 149 (M): HA 4.123 4.123 4.071 0.052 RESID 149 (M): C 179.823 179.823 178.589 1.234 RESID 149 (M): CA 58.630 58.630 59.290 -0.660 RESID 149 (M): CB 31.496 31.496 32.069 -0.573 RESID 149 (M): H 8.585 8.585 8.584 0.001 RESID 150 (R): N 121.900 121.900 119.889 2.011 RESID 150 (R): HA 4.094 4.094 4.005 0.089 RESID 150 (R): C 177.928 177.928 178.205 -0.277 RESID 150 (R): CA 58.150 58.150 59.209 -1.059 RESID 150 (R): CB 28.750 28.750 29.709 -0.959 RESID 150 (R): H 8.160 8.160 7.948 0.212 RESID 151 (A): N 121.710 121.710 121.942 -0.232 RESID 151 (A): HA 3.798 3.798 4.014 -0.216 RESID 151 (A): C 179.518 179.518 179.681 -0.163 RESID 151 (A): CA 55.740 55.740 55.053 0.687 RESID 151 (A): CB 17.890 17.890 18.226 -0.336 RESID 151 (A): H 8.165 8.165 7.338 0.827 RESID 152 (I): N 118.590 118.590 118.349 0.241 RESID 152 (I): HA 4.382 4.382 3.766 0.616 RESID 152 (I): C 181.439 181.439 179.209 2.230 RESID 152 (I): CA 64.560 64.560 64.650 -0.090 RESID 152 (I): CB 38.700 38.700 37.910 0.790 RESID 152 (I): H 8.331 8.331 8.110 0.221 RESID 153 (S): N 120.250 120.250 116.352 3.898 RESID 153 (S): HA 4.279 4.279 4.212 0.067 RESID 153 (S): C 176.745 176.745 176.218 0.527 RESID 153 (S): CA 62.040 62.040 61.562 0.478 RESID 153 (S): CB 62.930 62.930 63.087 -0.157 RESID 153 (S): H 8.756 8.756 8.263 0.493 RESID 154 (L): N 119.480 119.480 118.630 0.850 RESID 154 (L): HA 4.345 4.345 4.120 0.225 RESID 154 (L): C 177.351 177.351 177.426 -0.075 RESID 154 (L): CA 55.455 55.455 55.447 0.008 RESID 154 (L): CB 44.000 44.000 41.871 2.129 RESID 154 (L): H 8.129 8.129 8.038 0.091 RESID 155 (G): N 106.990 106.990 106.244 0.746 RESID 155 (G): C 174.867 174.867 175.339 -0.472 RESID 155 (G): CA 45.800 45.800 46.144 -0.344 RESID 155 (G): H 8.023 8.023 7.690 0.333 RESID 156 (L): N 116.510 116.510 117.583 -1.073 RESID 156 (L): HA 4.260 4.260 4.212 0.048 RESID 156 (L): C 175.387 175.387 176.307 -0.920 RESID 156 (L): CA 55.930 55.930 55.988 -0.058 RESID 156 (L): CB 43.220 43.220 42.192 1.028 RESID 156 (L): H 8.101 8.101 7.562 0.539 RESID 157 (L): N 112.790 112.790 111.044 1.746 RESID 157 (L): HA 5.000 5.000 5.261 -0.261 RESID 157 (L): C 175.382 175.382 175.430 -0.048 RESID 157 (L): CA 53.640 53.640 53.009 0.631 RESID 157 (L): CB 46.560 46.560 45.827 0.733 RESID 157 (L): H 7.194 7.194 7.327 -0.133 RESID 158 (K): N 121.010 121.010 120.564 0.446 RESID 158 (K): HA 4.795 4.795 4.695 0.100 RESID 158 (K): C 175.461 175.461 175.525 -0.064 RESID 158 (K): CA 56.060 56.060 55.876 0.184 RESID 158 (K): CB 36.190 36.190 33.781 2.409 RESID 158 (K): H 9.056 9.056 8.764 0.292 RESID 159 (G): N 109.800 109.800 111.587 -1.787 RESID 159 (G): C 170.992 170.992 172.900 -1.908 RESID 159 (G): CA 46.140 46.140 45.395 0.744 RESID 159 (G): H 8.287 8.287 8.067 0.220 RESID 160 (S): N 112.940 112.940 114.267 -1.327 RESID 160 (S): HA 4.780 4.780 4.763 0.017 RESID 160 (S): C 172.525 172.525 173.309 -0.784 RESID 160 (S): CA 56.840 56.840 57.584 -0.744 RESID 160 (S): CB 65.660 65.660 66.702 -1.042 RESID 160 (S): H 8.847 8.847 8.922 -0.075 RESID 161 (I): N 123.020 123.020 123.896 -0.876 RESID 161 (I): HA 4.406 4.406 4.087 0.319 RESID 161 (I): C 174.457 174.457 175.822 -1.365 RESID 161 (I): CA 61.419 61.419 61.621 -0.202 RESID 161 (I): CB 40.228 40.228 38.749 1.479 RESID 161 (I): H 8.867 8.867 8.676 0.191 RESID 162 (D): N 128.130 128.130 125.639 2.491 RESID 162 (D): HA 4.916 4.916 4.993 -0.077 RESID 162 (D): C 176.575 176.575 176.556 0.019 RESID 162 (D): CA 51.740 51.740 52.831 -1.091 RESID 162 (D): CB 41.140 41.140 40.891 0.249 RESID 162 (D): H 8.955 8.955 8.656 0.299 RESID 163 (Q): N 123.480 123.480 120.094 3.386 RESID 163 (Q): HA 3.853 3.853 3.864 -0.011 RESID 163 (Q): C 177.627 177.627 177.426 0.201 RESID 163 (Q): CA 59.210 59.210 58.578 0.632 RESID 163 (Q): CB 28.920 28.920 28.389 0.531 RESID 163 (Q): H 8.982 8.982 8.702 0.280 RESID 164 (V): N 119.220 119.220 120.966 -1.746 RESID 164 (V): HA 3.683 3.683 3.754 -0.071 RESID 164 (V): C 177.519 177.519 177.205 0.314 RESID 164 (V): CA 65.770 65.770 64.931 0.839 RESID 164 (V): CB 31.930 31.930 31.026 0.904 RESID 164 (V): H 7.974 7.974 8.318 -0.344 RESID 165 (N): N 114.430 114.430 116.488 -2.058 RESID 165 (N): HA 4.601 4.601 4.709 -0.108 RESID 165 (N): C 172.795 172.795 174.195 -1.400 RESID 165 (N): CA 52.900 52.900 52.859 0.041 RESID 165 (N): CB 38.830 38.830 38.977 -0.147 RESID 165 (N): H 7.502 7.502 7.736 -0.234 RESID 166 (E): N 116.970 116.970 113.836 3.134 RESID 166 (E): HA 2.014 2.014 2.844 -0.830 RESID 166 (E): C 174.562 174.562 173.551 1.011 RESID 166 (E): CA 56.228 56.228 56.895 -0.667 RESID 166 (E): CB 26.816 26.816 27.033 -0.217 RESID 166 (E): H 7.268 7.268 7.686 -0.418 RESID 167 (L): N 117.360 117.360 116.448 0.912 RESID 167 (L): HA 4.998 4.998 5.015 -0.017 RESID 167 (L): C 175.659 175.659 175.094 0.565 RESID 167 (L): CA 53.670 53.670 53.577 0.093 RESID 167 (L): CB 47.310 47.310 47.077 0.233 RESID 167 (L): H 7.699 7.699 7.359 0.340 RESID 168 (V): N 125.350 125.350 117.819 7.531 RESID 168 (V): HA 4.839 4.839 4.750 0.089 RESID 168 (V): C 174.792 174.792 174.844 -0.052 RESID 168 (V): CA 61.130 61.130 61.278 -0.148 RESID 168 (V): CB 34.349 34.349 36.185 -1.836 RESID 168 (V): H 9.445 9.445 8.925 0.520 RESID 169 (T): N 123.020 123.020 121.558 1.462 RESID 169 (T): HA 4.869 4.869 5.222 -0.353 RESID 169 (T): C 173.876 173.876 173.483 0.393 RESID 169 (T): CA 61.580 61.580 61.691 -0.111 RESID 169 (T): CB 69.750 69.750 70.525 -0.775 RESID 169 (T): H 8.824 8.824 9.017 -0.193 RESID 170 (I): N 126.700 126.700 126.463 0.237 RESID 170 (I): HA 4.542 4.542 4.660 -0.118 RESID 170 (I): C 175.672 175.672 174.996 0.676 RESID 170 (I): CA 60.330 60.330 60.070 0.260 RESID 170 (I): CB 39.610 39.610 41.215 -1.605 RESID 170 (I): H 8.911 8.911 9.100 -0.189 RESID 171 (S): N 122.780 122.780 119.746 3.034 RESID 171 (S): HA 4.670 4.670 4.730 -0.060 RESID 171 (S): C 174.700 174.700 173.448 1.252 RESID 171 (S): CA 58.280 58.280 58.931 -0.652 RESID 171 (S): CB 64.560 64.560 65.489 -0.929 RESID 171 (S): H 9.242 9.242 9.273 -0.031 RESID 172 (W): N 123.970 123.970 122.051 1.919 RESID 172 (W): HA 4.635 4.635 4.883 -0.248 RESID 172 (W): C 172.618 172.618 173.652 -1.034 RESID 172 (W): CA 58.910 58.910 58.327 0.583 RESID 172 (W): CB 31.650 31.650 32.240 -0.590 RESID 172 (W): H 7.929 7.929 7.648 0.281 RESID 173 (V): N 123.660 123.660 123.656 0.004 RESID 173 (V): HA 4.130 4.130 4.078 0.052 RESID 173 (V): C 170.746 170.746 173.338 -2.592 RESID 173 (V): CA 59.100 59.100 60.220 -1.120 RESID 173 (V): CB 35.220 35.220 35.461 -0.241 RESID 173 (V): H 6.764 6.764 7.569 -0.805 RESID 174 (Q): N 126.430 126.430 127.329 -0.899 RESID 174 (Q): HA 3.606 3.606 3.855 -0.249 RESID 174 (Q): C 172.955 172.955 174.101 -1.146 RESID 174 (Q): CA 54.050 54.050 54.289 -0.239 RESID 174 (Q): CB 29.760 29.760 29.310 0.450 RESID 174 (Q): H 7.071 7.071 8.063 -0.992 RESID 175 (P): HA 3.861 3.861 3.629 0.232 RESID 175 (P): C 175.955 175.955 176.403 -0.448 RESID 175 (P): CA 62.750 62.750 63.660 -0.910 RESID 175 (P): CB 32.400 32.400 31.691 0.709 N HA C CA CB H RESID 4 (D): ----- ----- -1.347 0.212 0.568 ----- RESID 5 (F): -2.501 -0.071 -0.111 0.622 -0.052 -0.822 RESID 6 (N): -3.918 -0.066 -0.979 -0.528 1.016 -0.771 RESID 7 (S): -4.733 0.207 1.319 -0.497 -0.498 0.109 RESID 8 (F): 0.203 -0.114 0.635 0.448 -0.207 -0.256 RESID 9 (Y): 1.122 0.001 -0.488 -0.337 -0.144 -0.717 RESID 10 (Y): -3.293 0.141 2.590 0.885 -0.944 -0.497 RESID 11 (T): -1.050 0.209 ----- -0.387 0.818 0.216 RESID 12 (S): 2.859 -0.746 -0.017 0.773 -0.510 -0.191 RESID 13 (L): 1.572 -0.530 2.366 1.549 -0.633 0.371 RESID 14 (L): -1.139 0.399 1.965 0.339 0.339 -0.731 RESID 15 (Y): 3.136 0.081 -0.477 -0.020 -0.124 -0.087 RESID 16 (L): 0.313 -0.034 0.731 -0.042 0.451 0.669 RESID 17 (S): 0.806 0.229 -0.656 0.027 -0.032 0.139 RESID 18 (T): -3.061 0.204 -0.846 -1.721 0.318 -0.232 RESID 19 (L): -1.165 0.084 1.052 -0.079 0.111 -0.383 RESID 20 (E): -0.205 0.242 -0.596 0.698 0.173 0.254 RESID 21 (P): ----- 0.029 -1.278 -0.163 -0.234 ----- RESID 22 (S): -4.283 0.166 -0.382 -2.064 0.476 -0.650 RESID 23 (T): 2.056 -0.261 0.952 1.832 -0.091 0.350 RESID 24 (S): 1.217 0.202 -1.102 -1.229 -0.368 0.775 RESID 25 (I): 3.026 0.338 0.199 -0.005 1.198 -0.326 RESID 26 (T): 4.335 0.024 0.200 0.517 1.449 0.458 RESID 27 (L): 0.300 0.071 0.583 0.423 -0.340 0.221 RESID 28 (A): -0.895 0.205 -1.683 0.330 0.038 0.175 RESID 29 (E): 0.058 -0.039 0.515 0.143 0.564 -0.079 RESID 30 (R): 1.027 -0.052 -1.405 0.851 0.924 -0.146 RESID 31 (Q): -1.300 -0.140 -0.758 -0.379 -0.029 0.126 RESID 32 (Q): -0.469 -0.274 -1.019 0.133 -0.157 -0.004 RESID 33 (L): -2.503 0.336 1.069 0.383 0.338 -0.681 RESID 34 (A): -0.274 -0.220 0.928 0.218 0.775 -0.314 RESID 35 (Y): 1.270 0.038 -0.766 0.591 0.270 0.124 RESID 36 (D): 1.129 0.123 1.951 0.608 -0.378 0.639 RESID 37 (L): 1.492 0.085 0.419 -0.077 0.852 0.580 RESID 38 (S): 1.615 -0.463 -2.561 -3.218 0.751 0.036 RESID 39 (I): -0.709 -0.194 -1.733 -1.317 -1.355 0.007 RESID 40 (S): -0.114 0.373 -1.054 0.597 -0.234 -0.402 RESID 41 (A): -0.776 -0.052 -1.032 -0.331 0.059 0.077 RESID 42 (L): -3.557 -0.601 1.107 1.140 -0.094 -0.406 RESID 43 (L): -0.619 -0.078 0.235 0.744 -0.372 0.029 RESID 44 (G): 0.161 ----- 2.615 2.182 ----- 0.487 RESID 45 (D): 2.009 0.250 0.443 -1.007 -1.296 0.853 RESID 46 (K): 1.554 0.207 -0.326 0.188 1.055 0.820 RESID 47 (I): -1.589 0.348 -0.590 -1.161 -1.167 -0.892 RESID 48 (Y): 2.375 -0.424 -2.106 -1.656 -1.812 0.117 RESID 49 (N): -2.683 -0.104 -1.284 -1.722 1.223 -1.169 RESID 50 (F): 9.163 1.020 -0.880 -4.929 1.473 0.932 RESID 51 (G): 3.836 ----- 0.229 1.504 ----- 0.223 RESID 52 (E): -2.482 -0.129 -0.926 -0.003 -0.088 -0.265 RESID 53 (L): -3.002 0.026 -0.427 -0.303 0.882 -0.215 RESID 54 (L): -3.551 -0.342 1.620 1.414 0.027 0.134 RESID 55 (H): -0.178 -0.189 -0.526 0.026 -1.795 0.038 RESID 56 (H): 2.772 -0.199 1.389 1.866 0.034 0.006 RESID 57 (P): ----- 0.087 1.198 0.589 0.582 ----- RESID 58 (I): 4.095 0.447 0.794 -1.074 0.658 4.388 RESID 59 (M): 2.728 0.288 0.703 -3.300 -0.903 -0.068 RESID 60 (E): -0.045 0.028 -0.596 -0.614 0.207 -0.105 RESID 61 (T): -4.212 -0.019 0.088 -0.445 0.388 -0.273 RESID 62 (I): 0.210 -0.053 -0.381 -0.286 -0.079 -0.303 RESID 63 (V): 1.965 -0.138 -2.181 -1.633 0.680 -0.690 RESID 64 (N): -1.657 0.325 -2.213 -2.618 0.208 0.788 RESID 65 (D): 2.827 0.305 1.620 -1.109 2.030 -0.661 RESID 66 (S): ----- 0.431 1.134 1.954 1.392 -0.856 RESID 67 (N): 0.793 0.214 1.096 0.166 0.218 0.435 RESID 68 (Y): 0.880 0.337 0.301 1.911 1.973 0.801 RESID 69 (D): 0.058 0.081 0.731 0.091 -0.325 -0.254 RESID 70 (W): -1.845 -0.329 -1.740 -0.447 -1.015 0.322 RESID 71 (L): 2.900 -0.786 0.184 0.348 0.734 -0.697 RESID 72 (F): -2.112 -0.176 1.495 0.511 -0.235 -1.714 RESID 73 (Q): -0.199 0.195 1.117 -0.085 -0.581 -0.013 RESID 74 (L): -0.299 -0.018 -0.469 0.866 0.433 0.269 RESID 75 (L): -1.288 0.091 1.304 -0.057 1.193 -0.490 RESID 76 (N): 0.123 0.194 -0.543 0.787 1.067 0.121 RESID 77 (A): -0.473 0.126 0.105 0.597 -1.014 0.180 RESID 78 (L): -1.514 -0.210 -1.364 1.016 0.258 -0.396 RESID 79 (T): 0.950 -0.263 0.123 0.956 -0.204 -0.248 RESID 80 (V): -1.478 0.149 0.461 -0.969 -0.090 0.044 RESID 81 (G): 3.452 ----- -0.422 1.436 ----- 0.216 RESID 82 (D): -1.749 0.198 -0.472 0.170 0.044 0.170 RESID 83 (F): 0.650 -0.388 0.939 2.082 0.789 0.254 RESID 84 (D): -1.426 0.032 0.383 0.129 -0.275 0.744 RESID 85 (K): 2.663 -0.034 -0.498 0.012 0.201 -0.302 RESID 86 (F): -3.091 -0.286 -0.956 0.938 1.087 -0.424 RESID 87 (D): -1.617 0.042 0.017 0.142 1.259 -0.192 RESID 88 (S): -1.712 -0.123 1.063 -0.004 -0.179 -0.293 RESID 89 (L): 1.858 -0.046 1.931 1.313 1.252 0.851 RESID 90 (I): -0.950 0.143 -1.463 -1.907 -0.402 0.010 RESID 91 (K): -0.133 -0.090 1.467 0.393 0.282 -0.571 RESID 92 (V): -2.591 -0.129 0.462 -0.267 -0.537 -0.098 RESID 93 (Q): -2.229 -0.021 -0.097 -0.211 0.167 -0.348 RESID 94 (I): -1.921 -0.067 -2.379 1.148 0.353 0.637 RESID 95 (S): -3.958 0.021 -0.993 -1.424 0.259 -0.992 RESID 96 (K): 0.764 0.128 -0.247 -0.380 0.753 -0.280 RESID 97 (I): -0.156 0.033 -0.370 -0.423 -2.471 0.364 RESID 98 (P): ----- 0.022 0.595 0.490 0.172 ----- RESID 99 (I): -2.786 0.451 -0.481 -0.829 0.038 0.569 RESID 100 (L): -1.183 0.401 -0.712 -0.871 1.063 -0.185 RESID 101 (A): 0.278 0.056 1.711 0.534 -0.134 -0.341 RESID 102 (Q): -0.835 -0.023 -0.278 -0.214 -0.614 0.526 RESID 103 (H): 3.256 0.681 1.144 2.508 1.565 -0.269 RESID 104 (E): 0.201 0.088 0.229 0.583 0.092 -0.070 RESID 105 (S): -1.855 -0.075 0.636 0.978 -0.758 0.313 RESID 106 (F): 2.253 0.029 0.202 2.650 1.101 0.760 RESID 107 (L): 1.298 0.058 -0.933 0.012 0.735 0.162 RESID 108 (R): -1.462 0.092 0.116 -0.303 -0.680 -0.176 RESID 109 (Q): -0.299 -0.022 ----- 0.495 0.805 -0.405 RESID 110 (K): -0.624 -0.119 -0.357 2.877 -1.548 0.272 RESID 111 (I): -3.085 0.240 1.028 0.679 -0.597 -0.316 RESID 112 (C): 5.303 0.099 -0.307 1.124 0.147 -0.021 RESID 113 (L): -1.310 0.081 -0.465 -0.079 0.954 -0.111 RESID 114 (M): -1.027 -0.332 0.438 0.616 0.155 0.007 RESID 115 (T): -2.077 0.121 1.014 -0.269 -0.076 -0.076 RESID 116 (L): 2.005 -0.171 -1.092 1.110 0.416 0.507 RESID 117 (I): -4.938 0.169 -0.079 -1.389 -1.183 -0.232 RESID 118 (E): 1.360 0.168 -0.720 -0.269 -0.356 -0.466 RESID 119 (T): -2.236 -0.098 -1.610 0.505 0.509 -0.192 RESID 120 (V): -2.953 -0.120 0.163 -0.343 0.792 -0.490 RESID 121 (F): -3.152 0.074 0.637 -0.207 0.964 0.080 RESID 122 (V): 2.980 0.046 1.001 0.376 0.183 0.109 RESID 123 (K): -1.839 0.080 0.364 0.681 0.042 -0.017 RESID 124 (N): 0.392 0.063 -0.600 0.132 -0.196 -0.068 RESID 125 (I): -0.960 0.085 0.333 -0.578 1.556 -0.455 RESID 126 (R): 1.391 0.065 -0.166 -0.669 -0.848 0.153 RESID 127 (M): 2.242 0.101 -0.408 0.707 -0.588 -0.172 RESID 128 (L): 1.991 0.013 0.588 0.494 -0.949 0.320 RESID 129 (S): 1.157 0.420 0.439 -0.781 1.418 1.242 RESID 130 (F): -2.687 0.361 1.507 -1.407 -1.431 -0.523 RESID 131 (E): 3.518 0.110 -0.090 0.264 0.555 0.146 RESID 132 (D): 0.424 -0.155 1.863 0.946 -0.237 0.699 RESID 133 (I): 0.211 -0.106 0.799 0.386 -0.288 -0.318 RESID 134 (S): 3.445 -0.202 0.664 -0.138 0.430 0.397 RESID 135 (K): -1.807 -0.082 0.308 0.255 -0.048 0.457 RESID 136 (A): -2.352 0.019 -0.360 -0.346 -0.251 -0.399 RESID 137 (T): -6.906 0.119 -2.332 -0.733 1.081 -0.311 RESID 138 (H): -1.436 -0.130 -0.114 -0.883 -0.884 -0.585 RESID 139 (L): -0.414 0.136 -1.444 -0.153 2.533 0.012 RESID 140 (P): ----- -0.216 -0.298 -0.033 -0.387 ----- RESID 141 (K): 2.833 0.058 0.081 0.470 -0.148 0.319 RESID 142 (D): -1.427 0.094 -0.448 -0.684 -1.017 -0.076 RESID 143 (N): 1.723 0.180 -0.453 -0.460 0.865 0.328 RESID 144 (V): -0.528 -0.048 -0.166 -0.348 -0.168 -0.353 RESID 145 (E): 3.619 -0.319 -0.300 1.236 0.190 1.554 RESID 146 (H): -1.726 -0.184 0.373 1.253 0.909 0.440 RESID 147 (L): -0.463 -0.136 -0.317 0.117 0.192 -0.624 RESID 148 (V): 3.234 -0.329 -0.183 1.078 -0.453 0.309 RESID 149 (M): -1.998 0.052 1.234 -0.660 -0.573 0.001 RESID 150 (R): 2.011 0.089 -0.277 -1.059 -0.959 0.212 RESID 151 (A): -0.232 -0.216 -0.163 0.687 -0.336 0.827 RESID 152 (I): 0.241 0.616 2.230 -0.090 0.790 0.221 RESID 153 (S): 3.898 0.067 0.527 0.478 -0.157 0.493 RESID 154 (L): 0.850 0.225 -0.075 0.008 2.129 0.091 RESID 155 (G): 0.746 ----- -0.472 -0.344 ----- 0.333 RESID 156 (L): -1.073 0.048 -0.920 -0.058 1.028 0.539 RESID 157 (L): 1.746 -0.261 -0.048 0.631 0.733 -0.133 RESID 158 (K): 0.446 0.100 -0.064 0.184 2.409 0.292 RESID 159 (G): -1.787 ----- -1.908 0.744 ----- 0.220 RESID 160 (S): -1.327 0.017 -0.784 -0.744 -1.042 -0.075 RESID 161 (I): -0.876 0.319 -1.365 -0.202 1.479 0.191 RESID 162 (D): 2.491 -0.077 0.019 -1.091 0.249 0.299 RESID 163 (Q): 3.386 -0.011 0.201 0.632 0.531 0.280 RESID 164 (V): -1.746 -0.071 0.314 0.839 0.904 -0.344 RESID 165 (N): -2.058 -0.108 -1.400 0.041 -0.147 -0.234 RESID 166 (E): 3.134 -0.830 1.011 -0.667 -0.217 -0.418 RESID 167 (L): 0.912 -0.017 0.565 0.093 0.233 0.340 RESID 168 (V): 7.531 0.089 -0.052 -0.148 -1.836 0.520 RESID 169 (T): 1.462 -0.353 0.393 -0.111 -0.775 -0.193 RESID 170 (I): 0.237 -0.118 0.676 0.260 -1.605 -0.189 RESID 171 (S): 3.034 -0.060 1.252 -0.652 -0.929 -0.031 RESID 172 (W): 1.919 -0.248 -1.034 0.583 -0.590 0.281 RESID 173 (V): 0.004 0.052 -2.592 -1.120 -0.241 -0.805 RESID 174 (Q): -0.899 -0.249 -1.146 -0.239 0.450 -0.992 RESID 175 (P): ----- 0.232 -0.448 -0.910 0.709 ----- DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 165 Average Difference: -0.027 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 177 Average Difference: -0.014 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 170 Average Difference: 0.022 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 173 Average Difference: -0.048 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 168 Average Difference: -0.115 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 166 Average Difference: -0.019 +/- 0.585 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.190 -0.050 RESID 2 (K): CA 56.090 56.090 56.033 0.057 RESID 2 (K): CB 32.930 32.930 30.401 2.529 RESID 4 (D): C 176.140 176.140 175.472 0.668 RESID 4 (D): CA 55.530 55.530 53.314 2.216 RESID 4 (D): CB 41.980 41.980 42.125 -0.145 RESID 5 (F): N 122.270 122.270 120.062 2.208 RESID 5 (F): HA 4.179 4.179 4.363 -0.184 RESID 5 (F): C 177.706 177.706 177.202 0.504 RESID 5 (F): CA 61.880 61.880 61.637 0.243 RESID 5 (F): CB 38.900 38.900 39.027 -0.127 RESID 5 (F): H 7.853 7.853 8.621 -0.768 RESID 6 (N): N 114.920 114.920 117.526 -2.606 RESID 6 (N): HA 4.401 4.401 4.564 -0.163 RESID 6 (N): C 176.990 176.990 177.766 -0.776 RESID 6 (N): CA 56.470 56.470 56.570 -0.100 RESID 6 (N): CB 39.223 39.223 38.298 0.925 RESID 6 (N): H 8.051 8.051 8.986 -0.935 RESID 7 (S): N 112.970 112.970 117.534 -4.564 RESID 7 (S): HA 4.435 4.435 4.305 0.130 RESID 7 (S): C 177.780 177.780 176.566 1.214 RESID 7 (S): CA 61.440 61.440 61.820 -0.380 RESID 7 (S): CB 62.770 62.770 63.190 -0.420 RESID 7 (S): H 8.041 8.041 7.785 0.256 RESID 8 (F): N 123.560 123.560 123.098 0.462 RESID 8 (F): HA 4.067 4.067 4.376 -0.309 RESID 8 (F): C 177.959 177.959 177.318 0.641 RESID 8 (F): CA 62.110 62.110 60.221 1.889 RESID 8 (F): CB 38.966 38.966 39.191 -0.224 RESID 8 (F): H 8.364 8.364 8.660 -0.296 RESID 9 (Y): N 122.550 122.550 120.756 1.794 RESID 9 (Y): HA 4.000 4.000 3.918 0.082 RESID 9 (Y): C 176.360 176.360 176.606 -0.246 RESID 9 (Y): CA 62.010 62.010 62.360 -0.350 RESID 9 (Y): CB 38.200 38.200 38.114 0.086 RESID 9 (Y): H 8.230 8.230 8.875 -0.645 RESID 10 (Y): N 115.490 115.490 118.335 -2.845 RESID 10 (Y): HA 4.106 4.106 4.031 0.075 RESID 10 (Y): C 180.280 180.280 177.443 2.837 RESID 10 (Y): CA 62.520 62.520 61.304 1.216 RESID 10 (Y): CB 37.930 37.930 38.846 -0.916 RESID 10 (Y): H 7.958 7.958 7.871 0.087 RESID 11 (T): N 115.140 115.140 116.339 -1.199 RESID 11 (T): HA 3.934 3.934 3.616 0.318 RESID 11 (T): CA 66.560 66.560 66.823 -0.263 RESID 11 (T): CB 68.750 68.750 67.780 0.970 RESID 11 (T): H 8.806 8.806 7.943 0.863 RESID 12 (S): N 120.384 120.384 117.141 3.243 RESID 12 (S): HA 3.346 3.346 3.953 -0.607 RESID 12 (S): C 175.891 175.891 176.317 -0.426 RESID 12 (S): CA 62.740 62.740 61.255 1.486 RESID 12 (S): CB 62.580 62.580 62.705 -0.125 RESID 12 (S): H 8.151 8.151 8.051 0.100 RESID 13 (L): N 121.640 121.640 121.286 0.354 RESID 13 (L): HA 3.801 3.801 3.971 -0.170 RESID 13 (L): C 180.374 180.374 178.612 1.762 RESID 13 (L): CA 58.350 58.350 57.123 1.227 RESID 13 (L): CB 41.410 41.410 41.938 -0.528 RESID 13 (L): H 7.893 7.893 7.172 0.721 RESID 14 (L): N 120.470 120.470 120.767 -0.297 RESID 14 (L): HA 4.161 4.161 3.734 0.427 RESID 14 (L): C 179.880 179.880 178.217 1.663 RESID 14 (L): CA 58.000 58.000 57.486 0.514 RESID 14 (L): CB 41.550 41.550 41.607 -0.057 RESID 14 (L): H 7.528 7.528 8.239 -0.711 RESID 15 (Y): N 122.257 122.257 119.431 2.826 RESID 15 (Y): HA 4.265 4.265 4.085 0.180 RESID 15 (Y): C 177.033 177.033 177.652 -0.619 RESID 15 (Y): CA 60.730 60.730 60.991 -0.261 RESID 15 (Y): CB 38.100 38.100 38.272 -0.172 RESID 15 (Y): H 8.135 8.135 8.358 -0.223 RESID 16 (L): N 118.440 118.440 118.009 0.431 RESID 16 (L): HA 3.805 3.805 3.693 0.112 RESID 16 (L): C 179.055 179.055 179.149 -0.094 RESID 16 (L): CA 57.213 57.213 57.339 -0.126 RESID 16 (L): CB 42.065 42.065 41.523 0.542 RESID 16 (L): H 8.452 8.452 7.708 0.744 RESID 17 (S): N 114.450 114.450 114.639 -0.189 RESID 17 (S): HA 4.430 4.430 4.123 0.307 RESID 17 (S): C 175.197 175.197 175.900 -0.703 RESID 17 (S): CA 61.040 61.040 60.853 0.187 RESID 17 (S): CB 63.460 63.460 63.316 0.144 RESID 17 (S): H 7.848 7.848 7.582 0.266 RESID 18 (T): N 110.850 110.850 112.162 -1.312 RESID 18 (T): HA 4.452 4.452 4.214 0.238 RESID 18 (T): C 174.439 174.439 175.147 -0.708 RESID 18 (T): CA 61.421 61.421 62.880 -1.459 RESID 18 (T): CB 69.940 69.940 69.148 0.792 RESID 18 (T): H 7.505 7.505 7.784 -0.279 RESID 19 (L): N 123.180 123.180 123.491 -0.311 RESID 19 (L): HA 4.160 4.160 4.143 0.017 RESID 19 (L): C 176.926 176.926 176.810 0.116 RESID 19 (L): CA 55.290 55.290 55.058 0.232 RESID 19 (L): CB 42.448 42.448 42.450 -0.002 RESID 19 (L): H 7.095 7.095 7.162 -0.067 RESID 20 (E): N 125.330 125.330 125.875 -0.545 RESID 20 (E): HA 4.608 4.608 4.505 0.103 RESID 20 (E): C 175.915 175.915 176.227 -0.312 RESID 20 (E): CA 54.773 54.773 54.441 0.332 RESID 20 (E): CB 29.590 29.590 29.530 0.060 RESID 20 (E): H 8.535 8.535 8.622 -0.087 RESID 21 (P): HA 4.333 4.333 4.350 -0.017 RESID 21 (P): C 177.196 177.196 176.852 0.344 RESID 21 (P): CA 64.780 64.780 64.474 0.306 RESID 21 (P): CB 31.850 31.850 31.979 -0.129 RESID 22 (S): N 111.220 111.220 113.984 -2.764 RESID 22 (S): HA 4.398 4.398 4.325 0.073 RESID 22 (S): C 175.056 175.056 174.901 0.155 RESID 22 (S): CA 58.530 58.530 59.608 -1.078 RESID 22 (S): CB 63.500 63.500 63.282 0.218 RESID 22 (S): H 7.967 7.967 8.373 -0.406 RESID 23 (T): N 117.440 117.440 112.615 4.825 RESID 23 (T): HA 4.279 4.279 4.583 -0.304 RESID 23 (T): C 174.573 174.573 172.713 1.860 RESID 23 (T): CA 62.920 62.920 60.813 2.107 RESID 23 (T): CB 69.260 69.260 71.266 -2.006 RESID 23 (T): H 7.936 7.936 7.572 0.364 RESID 24 (S): N 119.820 119.820 115.243 4.577 RESID 24 (S): HA 4.485 4.485 4.697 -0.212 RESID 24 (S): C 174.082 174.082 174.086 -0.004 RESID 24 (S): CA 58.600 58.600 57.346 1.254 RESID 24 (S): CB 63.430 63.430 64.871 -1.441 RESID 24 (S): H 8.438 8.438 8.186 0.252 RESID 25 (I): N 123.140 123.140 118.629 4.511 RESID 25 (I): HA 4.479 4.479 4.348 0.131 RESID 25 (I): C 176.472 176.472 176.154 0.318 RESID 25 (I): CA 61.010 61.010 61.083 -0.073 RESID 25 (I): CB 39.460 39.460 37.714 1.746 RESID 25 (I): H 7.870 7.870 8.158 -0.288 RESID 26 (T): N 118.120 118.120 114.144 3.976 RESID 26 (T): HA 4.394 4.394 4.479 -0.085 RESID 26 (T): C 175.540 175.540 175.695 -0.155 RESID 26 (T): CA 61.890 61.890 61.027 0.863 RESID 26 (T): CB 71.320 71.320 70.089 1.231 RESID 26 (T): H 8.649 8.649 8.242 0.407 RESID 27 (L): N 123.130 123.130 121.187 1.943 RESID 27 (L): HA 4.089 4.089 4.128 -0.039 RESID 27 (L): C 178.653 178.653 178.376 0.277 RESID 27 (L): CA 58.760 58.760 57.849 0.911 RESID 27 (L): CB 41.180 41.180 41.393 -0.213 RESID 27 (L): H 8.766 8.766 8.489 0.277 RESID 28 (A): N 119.510 119.510 121.274 -1.764 RESID 28 (A): HA 4.263 4.263 4.044 0.219 RESID 28 (A): C 178.218 178.218 179.654 -1.436 RESID 28 (A): CA 55.320 55.320 55.044 0.276 RESID 28 (A): CB 18.120 18.120 18.082 0.038 RESID 28 (A): H 8.546 8.546 8.350 0.196 RESID 29 (E): N 118.210 118.210 118.096 0.114 RESID 29 (E): HA 4.081 4.081 4.097 -0.016 RESID 29 (E): C 179.929 179.929 179.362 0.567 RESID 29 (E): CA 59.300 59.300 59.281 0.019 RESID 29 (E): CB 30.076 30.076 29.469 0.607 RESID 29 (E): H 7.719 7.719 8.087 -0.368 RESID 30 (R): N 121.350 121.350 120.384 0.966 RESID 30 (R): HA 3.959 3.959 3.969 -0.010 RESID 30 (R): C 177.538 177.538 178.928 -1.390 RESID 30 (R): CA 60.645 60.645 59.802 0.843 RESID 30 (R): CB 31.000 31.000 30.053 0.947 RESID 30 (R): H 8.410 8.410 8.206 0.204 RESID 31 (Q): N 117.670 117.670 118.776 -1.106 RESID 31 (Q): HA 3.952 3.952 4.050 -0.098 RESID 31 (Q): C 178.220 178.220 178.994 -0.774 RESID 31 (Q): CA 58.955 58.955 59.283 -0.328 RESID 31 (Q): CB 28.630 28.630 28.696 -0.066 RESID 31 (Q): H 8.742 8.742 8.450 0.292 RESID 32 (Q): N 117.910 117.910 118.940 -1.030 RESID 32 (Q): HA 3.987 3.987 4.165 -0.178 RESID 32 (Q): C 177.712 177.712 178.754 -1.042 RESID 32 (Q): CA 58.330 58.330 58.152 0.178 RESID 32 (Q): CB 28.320 28.320 28.332 -0.012 RESID 32 (Q): H 7.732 7.732 7.967 -0.235 RESID 33 (L): N 119.680 119.680 121.215 -1.535 RESID 33 (L): HA 4.404 4.404 4.123 0.281 RESID 33 (L): C 178.876 178.876 178.145 0.731 RESID 33 (L): CA 58.050 58.050 56.950 1.101 RESID 33 (L): CB 41.800 41.800 41.319 0.481 RESID 33 (L): H 7.846 7.846 8.646 -0.800 RESID 34 (A): N 121.660 121.660 122.695 -1.035 RESID 34 (A): HA 3.741 3.741 3.981 -0.240 RESID 34 (A): C 180.025 180.025 179.193 0.832 RESID 34 (A): CA 55.670 55.670 55.275 0.395 RESID 34 (A): CB 18.940 18.940 18.150 0.790 RESID 34 (A): H 8.308 8.308 8.681 -0.373 RESID 35 (Y): N 120.860 120.860 119.669 1.191 RESID 35 (Y): HA 3.758 3.758 3.704 0.054 RESID 35 (Y): C 176.384 176.384 177.017 -0.633 RESID 35 (Y): CA 62.020 62.020 61.474 0.546 RESID 35 (Y): CB 38.460 38.460 37.620 0.840 RESID 35 (Y): H 8.457 8.457 8.419 0.038 RESID 36 (D): N 120.570 120.570 119.574 0.996 RESID 36 (D): HA 4.235 4.235 4.009 0.226 RESID 36 (D): C 180.544 180.544 178.667 1.877 RESID 36 (D): CA 57.940 57.940 57.613 0.327 RESID 36 (D): CB 40.470 40.470 40.721 -0.251 RESID 36 (D): H 9.072 9.072 8.244 0.828 RESID 37 (L): N 123.000 123.000 120.275 2.725 RESID 37 (L): HA 4.146 4.146 3.925 0.221 RESID 37 (L): C 178.743 178.743 179.085 -0.342 RESID 37 (L): CA 58.614 58.614 58.446 0.168 RESID 37 (L): CB 42.810 42.810 41.955 0.855 RESID 37 (L): H 9.068 9.068 8.445 0.623 RESID 38 (S): N 116.650 116.650 115.714 0.936 RESID 38 (S): HA 3.680 3.680 4.207 -0.527 RESID 38 (S): C 174.113 174.113 176.700 -2.587 RESID 38 (S): CA 59.430 59.430 62.333 -2.903 RESID 38 (S): CB 63.559 63.559 62.844 0.715 RESID 38 (S): H 7.824 7.824 8.246 -0.422 RESID 39 (I): N 121.198 121.198 122.125 -0.927 RESID 39 (I): HA 3.405 3.405 3.602 -0.197 RESID 39 (I): C 176.113 176.113 177.786 -1.673 RESID 39 (I): CA 62.360 62.360 63.419 -1.059 RESID 39 (I): CB 35.348 35.348 36.597 -1.249 RESID 39 (I): H 8.313 8.313 8.451 -0.138 RESID 40 (S): N 115.537 115.537 116.039 -0.502 RESID 40 (S): HA 4.534 4.534 4.227 0.307 RESID 40 (S): C 174.881 174.881 175.593 -0.712 RESID 40 (S): CA 62.520 62.520 61.921 0.599 RESID 40 (S): CB 62.670 62.670 63.109 -0.439 RESID 40 (S): H 7.961 7.961 8.561 -0.600 RESID 41 (A): N 123.360 123.360 121.501 1.859 RESID 41 (A): HA 3.592 3.592 4.102 -0.510 RESID 41 (A): C 178.822 178.822 179.741 -0.919 RESID 41 (A): CA 54.122 54.122 53.646 0.476 RESID 41 (A): CB 18.390 18.390 19.253 -0.863 RESID 41 (A): H 7.878 7.878 7.835 0.043 RESID 42 (L): N 115.790 115.790 121.493 -5.703 RESID 42 (L): HA 3.576 3.576 4.232 -0.656 RESID 42 (L): C 179.683 179.683 178.262 1.421 RESID 42 (L): CA 58.731 58.731 57.755 0.976 RESID 42 (L): CB 42.210 42.210 42.332 -0.122 RESID 42 (L): H 7.737 7.737 8.219 -0.482 RESID 43 (L): N 113.670 113.670 113.607 0.063 RESID 43 (L): HA 4.007 4.007 4.156 -0.149 RESID 43 (L): C 177.279 177.279 177.020 0.259 RESID 43 (L): CA 54.930 54.930 54.149 0.781 RESID 43 (L): CB 40.820 40.820 40.331 0.489 RESID 43 (L): H 7.798 7.798 7.941 -0.143 RESID 44 (G): N 108.270 108.270 108.780 -0.510 RESID 44 (G): C 177.020 177.020 174.010 3.010 RESID 44 (G): CA 46.890 46.890 44.625 2.265 RESID 44 (G): H 7.984 7.984 7.766 0.218 RESID 45 (D): N 128.400 128.400 126.042 2.358 RESID 45 (D): HA 4.559 4.559 4.497 0.062 RESID 45 (D): C 177.183 177.183 176.603 0.580 RESID 45 (D): CA 55.450 55.450 56.821 -1.371 RESID 45 (D): CB 39.790 39.790 41.179 -1.389 RESID 45 (D): H 9.073 9.073 8.314 0.759 RESID 46 (K): N 117.230 117.230 115.262 1.968 RESID 46 (K): HA 4.945 4.945 4.432 0.513 RESID 46 (K): C 176.544 176.544 176.305 0.239 RESID 46 (K): CA 55.610 55.610 55.475 0.135 RESID 46 (K): CB 33.960 33.960 33.959 0.000 RESID 46 (K): H 8.987 8.987 8.319 0.668 RESID 47 (I): N 121.540 121.540 124.502 -2.962 RESID 47 (I): HA 4.097 4.097 3.803 0.294 RESID 47 (I): C 174.082 174.082 174.862 -0.780 RESID 47 (I): CA 61.080 61.080 60.174 0.906 RESID 47 (I): CB 37.008 37.008 34.324 2.684 RESID 47 (I): H 6.840 6.840 7.795 -0.955 RESID 48 (Y): N 123.820 123.820 129.018 -5.198 RESID 48 (Y): HA 4.309 4.309 4.011 0.298 RESID 48 (Y): C 173.249 173.249 175.465 -2.216 RESID 48 (Y): CA 57.350 57.350 61.467 -4.117 RESID 48 (Y): CB 39.230 39.230 38.983 0.247 RESID 48 (Y): H 8.511 8.511 7.947 0.564 RESID 49 (N): N 116.100 116.100 116.776 -0.676 RESID 49 (N): HA 4.451 4.451 3.843 0.608 RESID 49 (N): C 175.429 175.429 177.033 -1.604 RESID 49 (N): CA 53.077 53.077 55.403 -2.326 RESID 49 (N): CB 39.916 39.916 38.072 1.844 RESID 49 (N): H 6.906 6.906 8.300 -1.394 RESID 50 (F): N 124.360 124.360 114.340 10.020 RESID 50 (F): HA 5.011 5.011 4.009 1.002 RESID 50 (F): C 176.190 176.190 176.743 -0.553 RESID 50 (F): CA 55.863 55.863 60.344 -4.481 RESID 50 (F): CB 38.482 38.482 36.766 1.716 RESID 50 (F): H 8.980 8.980 8.144 0.836 RESID 51 (G): N 109.740 109.740 106.201 3.539 RESID 51 (G): C 175.758 175.758 175.792 -0.034 RESID 51 (G): CA 48.300 48.300 47.006 1.294 RESID 51 (G): H 8.658 8.658 8.262 0.396 RESID 52 (E): N 120.700 120.700 122.482 -1.782 RESID 52 (E): HA 4.082 4.082 4.168 -0.086 RESID 52 (E): C 178.240 178.240 179.172 -0.932 RESID 52 (E): CA 59.210 59.210 59.040 0.170 RESID 52 (E): CB 29.739 29.739 29.824 -0.085 RESID 52 (E): H 8.321 8.321 8.828 -0.507 RESID 53 (L): N 119.400 119.400 121.904 -2.504 RESID 53 (L): HA 4.158 4.158 4.222 -0.064 RESID 53 (L): C 178.344 178.344 178.649 -0.305 RESID 53 (L): CA 57.790 57.790 57.924 -0.134 RESID 53 (L): CB 42.840 42.840 42.379 0.461 RESID 53 (L): H 7.694 7.694 7.788 -0.094 RESID 54 (L): N 114.230 114.230 114.825 -0.595 RESID 54 (L): HA 3.923 3.923 4.125 -0.202 RESID 54 (L): C 178.643 178.643 177.601 1.042 RESID 54 (L): CA 57.730 57.730 56.610 1.120 RESID 54 (L): CB 41.850 41.850 41.684 0.167 RESID 54 (L): H 8.369 8.369 8.078 0.291 RESID 55 (H): N 113.420 113.420 112.098 1.322 RESID 55 (H): HA 4.707 4.707 4.785 -0.078 RESID 55 (H): C 173.981 173.981 175.109 -1.128 RESID 55 (H): CA 55.520 55.520 55.492 0.028 RESID 55 (H): CB 29.280 29.280 30.807 -1.527 RESID 55 (H): H 7.569 7.569 7.643 -0.074 RESID 56 (H): N 126.050 126.050 123.256 2.794 RESID 56 (H): HA 4.481 4.481 4.644 -0.163 RESID 56 (H): C 176.705 176.705 174.780 1.925 RESID 56 (H): CA 57.350 57.350 54.578 2.772 RESID 56 (H): CB 31.720 31.720 31.177 0.543 RESID 56 (H): H 8.068 8.068 8.166 -0.098 RESID 57 (P): HA 4.377 4.377 4.257 0.120 RESID 57 (P): C 179.790 179.790 178.536 1.254 RESID 57 (P): CA 65.440 65.440 64.735 0.705 RESID 57 (P): CB 32.430 32.430 31.805 0.625 RESID 58 (I): N 124.900 124.900 120.919 3.981 RESID 58 (I): HA 4.270 4.270 3.687 0.583 RESID 58 (I): C 177.782 177.782 177.139 0.643 RESID 58 (I): CA 62.530 62.530 63.850 -1.320 RESID 58 (I): CB 38.270 38.270 37.457 0.813 RESID 58 (I): H 11.871 11.871 7.490 4.381 RESID 59 (M): N 120.230 120.230 116.439 3.791 RESID 59 (M): HA 4.431 4.431 4.163 0.268 RESID 59 (M): C 178.757 178.757 178.844 -0.087 RESID 59 (M): CA 55.720 55.720 56.484 -0.764 RESID 59 (M): CB 30.980 30.980 30.808 0.172 RESID 59 (M): H 8.152 8.152 8.018 0.134 RESID 60 (E): N 119.080 119.080 118.253 0.827 RESID 60 (E): HA 4.008 4.008 3.949 0.059 RESID 60 (E): C 178.242 178.242 177.809 0.433 RESID 60 (E): CA 58.520 58.520 58.403 0.117 RESID 60 (E): CB 29.547 29.547 29.283 0.264 RESID 60 (E): H 7.889 7.889 7.805 0.084 RESID 61 (T): N 106.740 106.740 108.582 -1.842 RESID 61 (T): HA 4.120 4.120 4.218 -0.098 RESID 61 (T): C 176.056 176.056 176.054 0.002 RESID 61 (T): CA 64.520 64.520 64.112 0.408 RESID 61 (T): CB 69.420 69.420 69.731 -0.312 RESID 61 (T): H 7.558 7.558 7.540 0.018 RESID 62 (I): N 113.140 113.140 114.647 -1.507 RESID 62 (I): HA 4.587 4.587 4.624 -0.037 RESID 62 (I): C 176.843 176.843 176.964 -0.121 RESID 62 (I): CA 61.790 61.790 61.540 0.250 RESID 62 (I): CB 40.370 40.370 40.635 -0.265 RESID 62 (I): H 7.235 7.235 7.665 -0.430 RESID 63 (V): N 122.110 122.110 118.755 3.355 RESID 63 (V): HA 3.346 3.346 3.501 -0.155 RESID 63 (V): C 175.165 175.165 175.677 -0.512 RESID 63 (V): CA 64.440 64.440 64.226 0.214 RESID 63 (V): CB 31.199 31.199 31.232 -0.033 RESID 63 (V): H 7.436 7.436 7.815 -0.379 RESID 64 (N): N 116.810 116.810 115.320 1.490 RESID 64 (N): HA 4.781 4.781 4.746 0.035 RESID 64 (N): C 174.101 174.101 173.886 0.215 RESID 64 (N): CA 52.900 52.900 52.824 0.076 RESID 64 (N): CB 38.779 38.779 39.587 -0.807 RESID 64 (N): H 8.352 8.352 7.938 0.414 RESID 65 (D): N 120.930 120.930 120.211 0.719 RESID 65 (D): HA 4.880 4.880 4.903 -0.023 RESID 65 (D): C 177.534 177.534 176.500 1.034 RESID 65 (D): CA 53.170 53.170 53.319 -0.149 RESID 65 (D): CB 43.100 43.100 43.028 0.072 RESID 65 (D): H 7.453 7.453 7.622 -0.169 RESID 66 (S): HA 4.356 4.356 4.118 0.238 RESID 66 (S): C 176.310 176.310 175.722 0.588 RESID 66 (S): CA 61.350 61.350 60.886 0.464 RESID 66 (S): CB 63.120 63.120 63.274 -0.154 RESID 66 (S): H 7.010 7.010 8.824 -1.814 RESID 67 (N): N 120.050 120.050 119.813 0.237 RESID 67 (N): HA 4.605 4.605 4.339 0.266 RESID 67 (N): C 176.107 176.107 176.015 0.092 RESID 67 (N): CA 55.570 55.570 55.776 -0.206 RESID 67 (N): CB 38.600 38.600 38.703 -0.103 RESID 67 (N): H 9.014 9.014 8.498 0.516 RESID 68 (Y): N 114.840 114.840 112.179 2.661 RESID 68 (Y): HA 4.519 4.519 4.186 0.333 RESID 68 (Y): C 175.709 175.709 175.975 -0.266 RESID 68 (Y): CA 57.610 57.610 56.734 0.876 RESID 68 (Y): CB 39.750 39.750 39.391 0.359 RESID 68 (Y): H 8.276 8.276 8.101 0.175 RESID 69 (D): N 122.810 122.810 122.673 0.137 RESID 69 (D): HA 4.452 4.452 4.459 -0.007 RESID 69 (D): C 178.371 178.371 177.699 0.672 RESID 69 (D): CA 58.630 58.630 57.998 0.632 RESID 69 (D): CB 40.630 40.630 41.190 -0.560 RESID 69 (D): H 7.806 7.806 8.630 -0.824 RESID 70 (W): N 117.270 117.270 117.973 -0.703 RESID 70 (W): HA 4.164 4.164 4.467 -0.303 RESID 70 (W): C 176.090 176.090 177.539 -1.449 RESID 70 (W): CA 58.530 58.530 59.195 -0.665 RESID 70 (W): CB 27.550 27.550 28.404 -0.854 RESID 70 (W): H 8.172 8.172 7.715 0.457 RESID 71 (L): N 125.263 125.263 121.756 3.507 RESID 71 (L): HA 3.240 3.240 3.754 -0.514 RESID 71 (L): C 178.306 178.306 178.407 -0.101 RESID 71 (L): CA 57.610 57.610 57.083 0.527 RESID 71 (L): CB 41.190 41.190 41.047 0.143 RESID 71 (L): H 6.251 6.251 6.699 -0.449 RESID 72 (F): N 117.630 117.630 119.977 -2.347 RESID 72 (F): HA 3.813 3.813 3.966 -0.153 RESID 72 (F): C 178.797 178.797 177.174 1.623 RESID 72 (F): CA 62.571 62.571 61.406 1.165 RESID 72 (F): CB 38.810 38.810 38.837 -0.028 RESID 72 (F): H 6.996 6.996 7.907 -0.911 RESID 73 (Q): N 117.950 117.950 117.673 0.277 RESID 73 (Q): HA 4.066 4.066 3.639 0.427 RESID 73 (Q): C 179.341 179.341 178.205 1.136 RESID 73 (Q): CA 59.090 59.090 58.879 0.211 RESID 73 (Q): CB 28.250 28.250 28.695 -0.445 RESID 73 (Q): H 8.415 8.415 8.458 -0.043 RESID 74 (L): N 122.275 122.275 122.609 -0.334 RESID 74 (L): HA 4.070 4.070 4.061 0.009 RESID 74 (L): C 177.889 177.889 178.166 -0.277 RESID 74 (L): CA 58.570 58.570 57.735 0.835 RESID 74 (L): CB 42.180 42.180 41.751 0.429 RESID 74 (L): H 8.365 8.365 7.776 0.589 RESID 75 (L): N 118.123 118.123 119.387 -1.264 RESID 75 (L): HA 3.727 3.727 3.486 0.241 RESID 75 (L): C 180.172 180.172 178.799 1.373 RESID 75 (L): CA 58.453 58.453 58.362 0.091 RESID 75 (L): CB 42.340 42.340 41.011 1.329 RESID 75 (L): H 8.210 8.210 8.638 -0.428 RESID 76 (N): N 117.960 117.960 117.623 0.337 RESID 76 (N): HA 4.375 4.375 4.079 0.296 RESID 76 (N): C 176.582 176.582 176.970 -0.388 RESID 76 (N): CA 56.960 56.960 56.077 0.883 RESID 76 (N): CB 38.950 38.950 37.747 1.203 RESID 76 (N): H 8.363 8.363 8.124 0.239 RESID 77 (A): N 121.740 121.740 122.399 -0.659 RESID 77 (A): HA 4.167 4.167 4.011 0.156 RESID 77 (A): C 179.988 179.988 179.893 0.095 RESID 77 (A): CA 55.560 55.560 54.958 0.602 RESID 77 (A): CB 17.330 17.330 18.296 -0.966 RESID 77 (A): H 8.385 8.385 8.034 0.351 RESID 78 (L): N 116.550 116.550 117.848 -1.298 RESID 78 (L): HA 3.653 3.653 3.765 -0.112 RESID 78 (L): C 177.576 177.576 178.923 -1.347 RESID 78 (L): CA 58.984 58.984 57.700 1.284 RESID 78 (L): CB 42.010 42.010 41.902 0.108 RESID 78 (L): H 7.965 7.965 8.224 -0.259 RESID 79 (T): N 113.220 113.220 113.393 -0.173 RESID 79 (T): HA 3.807 3.807 4.015 -0.208 RESID 79 (T): C 176.163 176.163 176.200 -0.037 RESID 79 (T): CA 66.980 66.980 65.675 1.305 RESID 79 (T): CB 69.240 69.240 69.101 0.139 RESID 79 (T): H 7.565 7.565 7.672 -0.107 RESID 80 (V): N 110.800 110.800 114.166 -3.366 RESID 80 (V): HA 4.509 4.509 4.148 0.361 RESID 80 (V): C 176.751 176.751 177.062 -0.311 RESID 80 (V): CA 60.890 60.890 62.301 -1.411 RESID 80 (V): CB 32.005 32.005 31.571 0.434 RESID 80 (V): H 7.792 7.792 7.817 -0.025 RESID 81 (G): N 112.910 112.910 109.662 3.248 RESID 81 (G): C 173.874 173.874 174.299 -0.425 RESID 81 (G): CA 47.280 47.280 45.814 1.466 RESID 81 (G): H 7.506 7.506 7.540 -0.034 RESID 82 (D): N 119.112 119.112 121.083 -1.971 RESID 82 (D): HA 4.840 4.840 4.694 0.146 RESID 82 (D): C 175.706 175.706 176.308 -0.602 RESID 82 (D): CA 51.920 51.920 51.925 -0.005 RESID 82 (D): CB 39.950 39.950 39.553 0.397 RESID 82 (D): H 8.254 8.254 7.867 0.387 RESID 83 (F): N 123.870 123.870 123.231 0.639 RESID 83 (F): HA 3.828 3.828 4.178 -0.350 RESID 83 (F): C 177.950 177.950 176.974 0.976 RESID 83 (F): CA 62.570 62.570 60.816 1.754 RESID 83 (F): CB 39.120 39.120 38.333 0.787 RESID 83 (F): H 8.025 8.025 7.962 0.063 RESID 84 (D): N 119.583 119.583 120.648 -1.065 RESID 84 (D): HA 4.522 4.522 4.461 0.061 RESID 84 (D): C 179.005 179.005 178.631 0.374 RESID 84 (D): CA 57.660 57.660 57.319 0.341 RESID 84 (D): CB 40.560 40.560 40.728 -0.168 RESID 84 (D): H 8.464 8.464 7.410 1.054 RESID 85 (K): N 122.200 122.200 119.865 2.335 RESID 85 (K): HA 4.092 4.092 4.062 0.030 RESID 85 (K): C 178.580 178.580 179.078 -0.498 RESID 85 (K): CA 58.250 58.250 58.606 -0.356 RESID 85 (K): CB 32.310 32.310 32.174 0.136 RESID 85 (K): H 8.009 8.009 8.313 -0.304 RESID 86 (F): N 118.590 118.590 121.329 -2.739 RESID 86 (F): HA 3.836 3.836 4.096 -0.260 RESID 86 (F): C 175.649 175.649 176.686 -1.037 RESID 86 (F): CA 62.410 62.410 61.609 0.801 RESID 86 (F): CB 40.080 40.080 38.989 1.091 RESID 86 (F): H 8.331 8.331 8.800 -0.469 RESID 87 (D): N 117.790 117.790 119.389 -1.599 RESID 87 (D): HA 4.198 4.198 4.080 0.118 RESID 87 (D): C 178.542 178.542 178.535 0.007 RESID 87 (D): CA 57.840 57.840 57.724 0.116 RESID 87 (D): CB 41.890 41.890 40.626 1.264 RESID 87 (D): H 8.560 8.560 8.714 -0.154 RESID 88 (S): N 112.940 112.940 115.551 -2.611 RESID 88 (S): HA 4.153 4.153 4.255 -0.102 RESID 88 (S): C 176.823 176.823 175.867 0.956 RESID 88 (S): CA 61.590 61.590 61.859 -0.269 RESID 88 (S): CB 63.085 63.085 63.169 -0.084 RESID 88 (S): H 7.757 7.757 8.098 -0.341 RESID 89 (L): N 121.710 121.710 121.562 0.148 RESID 89 (L): HA 4.168 4.168 4.195 -0.027 RESID 89 (L): C 180.006 180.006 178.039 1.967 RESID 89 (L): CA 57.830 57.830 57.708 0.122 RESID 89 (L): CB 43.380 43.380 42.224 1.156 RESID 89 (L): H 8.173 8.173 7.350 0.823 RESID 90 (I): N 119.830 119.830 120.974 -1.144 RESID 90 (I): HA 3.545 3.545 3.422 0.123 RESID 90 (I): C 177.083 177.083 178.467 -1.384 RESID 90 (I): CA 62.910 62.910 64.734 -1.824 RESID 90 (I): CB 36.080 36.080 36.502 -0.422 RESID 90 (I): H 8.424 8.424 8.446 -0.022 RESID 91 (K): N 117.980 117.980 117.772 0.208 RESID 91 (K): HA 3.901 3.901 3.971 -0.070 RESID 91 (K): C 178.803 178.803 178.173 0.630 RESID 91 (K): CA 59.510 59.510 59.184 0.326 RESID 91 (K): CB 32.760 32.760 32.279 0.481 RESID 91 (K): H 7.569 7.569 8.127 -0.558 RESID 92 (V): N 115.450 115.450 118.475 -3.025 RESID 92 (V): HA 3.928 3.928 3.963 -0.035 RESID 92 (V): C 177.767 177.767 177.436 0.331 RESID 92 (V): CA 64.550 64.550 65.319 -0.769 RESID 92 (V): CB 32.790 32.790 32.910 -0.120 RESID 92 (V): H 7.432 7.432 7.716 -0.284 RESID 93 (Q): N 117.250 117.250 119.569 -2.319 RESID 93 (Q): HA 3.997 3.997 4.012 -0.015 RESID 93 (Q): C 178.756 178.756 178.959 -0.203 RESID 93 (Q): CA 57.560 57.560 58.043 -0.483 RESID 93 (Q): CB 28.670 28.670 28.483 0.187 RESID 93 (Q): H 8.127 8.127 8.603 -0.476 RESID 94 (I): N 118.013 118.013 119.923 -1.910 RESID 94 (I): HA 3.640 3.640 3.796 -0.156 RESID 94 (I): C 176.252 176.252 178.788 -2.536 RESID 94 (I): CA 64.980 64.980 63.423 1.557 RESID 94 (I): CB 37.130 37.130 36.869 0.261 RESID 94 (I): H 8.390 8.390 7.787 0.603 RESID 95 (S): N 112.220 112.220 116.430 -4.210 RESID 95 (S): HA 4.158 4.158 4.152 0.006 RESID 95 (S): C 174.893 174.893 175.906 -1.013 RESID 95 (S): CA 59.890 59.890 61.109 -1.219 RESID 95 (S): CB 63.170 63.170 62.965 0.205 RESID 95 (S): H 7.227 7.227 8.126 -0.899 RESID 96 (K): N 119.000 119.000 118.566 0.434 RESID 96 (K): HA 4.325 4.325 4.168 0.157 RESID 96 (K): C 175.903 175.903 176.154 -0.251 RESID 96 (K): CA 56.600 56.600 57.238 -0.638 RESID 96 (K): CB 33.940 33.940 33.127 0.813 RESID 96 (K): H 7.250 7.250 7.668 -0.418 RESID 97 (I): N 120.530 120.530 120.623 -0.093 RESID 97 (I): HA 4.599 4.599 4.567 0.032 RESID 97 (I): C 173.784 173.784 174.158 -0.374 RESID 97 (I): CA 57.412 57.412 57.870 -0.458 RESID 97 (I): CB 37.560 37.560 40.022 -2.462 RESID 97 (I): H 7.713 7.713 7.427 0.286 RESID 98 (P): HA 4.293 4.293 4.364 -0.071 RESID 98 (P): C 178.885 178.885 178.665 0.220 RESID 98 (P): CA 66.320 66.320 65.481 0.839 RESID 98 (P): CB 32.270 32.270 32.135 0.135 RESID 99 (I): N 115.600 115.600 118.707 -3.107 RESID 99 (I): HA 4.292 4.292 3.950 0.342 RESID 99 (I): C 177.025 177.025 177.535 -0.510 RESID 99 (I): CA 63.780 63.780 64.705 -0.925 RESID 99 (I): CB 38.080 38.080 37.914 0.166 RESID 99 (I): H 8.552 8.552 7.995 0.557 RESID 100 (L): N 119.430 119.430 120.905 -1.475 RESID 100 (L): HA 4.223 4.223 4.092 0.131 RESID 100 (L): C 178.223 178.223 179.482 -1.259 RESID 100 (L): CA 57.110 57.110 58.012 -0.902 RESID 100 (L): CB 42.220 42.220 41.277 0.943 RESID 100 (L): H 7.404 7.404 7.673 -0.269 RESID 101 (A): N 121.390 121.390 121.299 0.091 RESID 101 (A): HA 3.917 3.917 3.995 -0.078 RESID 101 (A): C 181.827 181.827 180.137 1.690 RESID 101 (A): CA 55.410 55.410 54.929 0.481 RESID 101 (A): CB 17.950 17.950 18.165 -0.215 RESID 101 (A): H 7.839 7.839 8.248 -0.409 RESID 102 (Q): N 115.470 115.470 115.905 -0.435 RESID 102 (Q): HA 4.077 4.077 4.071 0.006 RESID 102 (Q): C 176.572 176.572 176.944 -0.372 RESID 102 (Q): CA 57.580 57.580 57.935 -0.355 RESID 102 (Q): CB 28.630 28.630 29.052 -0.422 RESID 102 (Q): H 8.276 8.276 7.735 0.541 RESID 103 (H): N 115.980 115.980 115.256 0.724 RESID 103 (H): HA 5.124 5.124 4.986 0.138 RESID 103 (H): C 175.326 175.326 174.941 0.385 RESID 103 (H): CA 56.350 56.350 54.845 1.505 RESID 103 (H): CB 30.990 30.990 29.747 1.243 RESID 103 (H): H 7.450 7.450 7.754 -0.304 RESID 104 (E): N 122.920 122.920 121.997 0.923 RESID 104 (E): HA 3.813 3.813 3.986 -0.173 RESID 104 (E): C 177.960 177.960 177.918 0.042 RESID 104 (E): CA 61.510 61.510 61.103 0.407 RESID 104 (E): CB 29.500 29.500 29.719 -0.219 RESID 104 (E): H 7.332 7.332 7.762 -0.430 RESID 105 (S): N 113.180 113.180 114.523 -1.343 RESID 105 (S): HA 4.234 4.234 4.371 -0.137 RESID 105 (S): C 177.512 177.512 176.836 0.676 RESID 105 (S): CA 62.100 62.100 60.759 1.341 RESID 105 (S): CB 62.100 62.100 62.920 -0.820 RESID 105 (S): H 8.931 8.931 8.657 0.274 RESID 106 (F): N 123.770 123.770 122.419 1.351 RESID 106 (F): HA 4.427 4.427 4.400 0.027 RESID 106 (F): C 178.007 178.007 177.488 0.519 RESID 106 (F): CA 61.390 61.390 61.488 -0.098 RESID 106 (F): CB 39.130 39.130 38.812 0.319 RESID 106 (F): H 8.040 8.040 8.112 -0.072 RESID 107 (L): N 121.397 121.397 120.439 0.958 RESID 107 (L): HA 4.006 4.006 4.115 -0.109 RESID 107 (L): C 178.165 178.165 179.379 -1.214 RESID 107 (L): CA 58.280 58.280 58.176 0.104 RESID 107 (L): CB 42.169 42.169 41.593 0.576 RESID 107 (L): H 8.481 8.481 8.691 -0.210 RESID 108 (R): N 117.450 117.450 118.660 -1.210 RESID 108 (R): HA 4.139 4.139 4.098 0.041 RESID 108 (R): C 178.343 178.343 178.271 0.072 RESID 108 (R): CA 59.580 59.580 59.921 -0.341 RESID 108 (R): CB 29.170 29.170 29.669 -0.499 RESID 108 (R): H 8.480 8.480 8.684 -0.204 RESID 109 (Q): N 119.098 119.098 119.897 -0.799 RESID 109 (Q): HA 4.075 4.075 4.091 -0.016 RESID 109 (Q): CA 59.295 59.295 59.098 0.197 RESID 109 (Q): CB 29.508 29.508 28.509 0.999 RESID 109 (Q): H 7.886 7.886 7.793 0.093 RESID 110 (K): N 121.110 121.110 120.140 0.970 RESID 110 (K): HA 3.988 3.988 4.152 -0.164 RESID 110 (K): C 178.368 178.368 179.073 -0.705 RESID 110 (K): CA 61.550 61.550 58.939 2.611 RESID 110 (K): CB 30.260 30.260 32.160 -1.900 RESID 110 (K): H 8.356 8.356 8.355 0.001 RESID 111 (I): N 116.870 116.870 120.432 -3.562 RESID 111 (I): HA 3.898 3.898 3.871 0.027 RESID 111 (I): C 178.036 178.036 177.344 0.692 RESID 111 (I): CA 65.101 65.101 64.163 0.938 RESID 111 (I): CB 36.915 36.915 37.643 -0.728 RESID 111 (I): H 7.848 7.848 8.325 -0.477 RESID 112 (C): N 123.990 123.990 118.924 5.066 RESID 112 (C): HA 4.081 4.081 4.082 -0.001 RESID 112 (C): C 176.276 176.276 176.725 -0.449 RESID 112 (C): CA 65.400 65.400 63.790 1.610 RESID 112 (C): CB 27.370 27.370 27.509 -0.139 RESID 112 (C): H 7.473 7.473 7.580 -0.107 RESID 113 (L): N 120.218 120.218 121.702 -1.484 RESID 113 (L): HA 3.843 3.843 3.761 0.082 RESID 113 (L): C 178.584 178.584 178.985 -0.401 RESID 113 (L): CA 58.520 58.520 58.697 -0.177 RESID 113 (L): CB 42.550 42.550 41.650 0.900 RESID 113 (L): H 8.443 8.443 8.592 -0.149 RESID 114 (M): N 116.910 116.910 117.593 -0.683 RESID 114 (M): HA 3.952 3.952 4.296 -0.344 RESID 114 (M): C 178.724 178.724 178.378 0.346 RESID 114 (M): CA 60.070 60.070 59.380 0.690 RESID 114 (M): CB 32.910 32.910 32.737 0.173 RESID 114 (M): H 8.840 8.840 8.598 0.242 RESID 115 (T): N 115.670 115.670 117.553 -1.883 RESID 115 (T): HA 4.083 4.083 3.954 0.129 RESID 115 (T): C 177.434 177.434 176.337 1.097 RESID 115 (T): CA 66.740 66.740 67.184 -0.444 RESID 115 (T): CB 68.630 68.630 68.712 -0.082 RESID 115 (T): H 8.095 8.095 8.257 -0.162 RESID 116 (L): N 125.420 125.420 123.237 2.183 RESID 116 (L): HA 3.855 3.855 4.006 -0.151 RESID 116 (L): C 176.903 176.903 178.048 -1.145 RESID 116 (L): CA 58.936 58.936 57.966 0.970 RESID 116 (L): CB 41.676 41.676 41.285 0.391 RESID 116 (L): H 8.164 8.164 7.676 0.488 RESID 117 (I): N 114.740 114.740 119.395 -4.655 RESID 117 (I): HA 3.619 3.619 3.461 0.158 RESID 117 (I): C 177.806 177.806 178.048 -0.242 RESID 117 (I): CA 64.590 64.590 65.880 -1.290 RESID 117 (I): CB 36.360 36.360 37.479 -1.119 RESID 117 (I): H 8.032 8.032 8.138 -0.106 RESID 118 (E): N 121.200 121.200 120.682 0.518 RESID 118 (E): HA 4.200 4.200 4.266 -0.066 RESID 118 (E): C 178.314 178.314 179.041 -0.727 RESID 118 (E): CA 59.980 59.980 59.864 0.116 RESID 118 (E): CB 29.380 29.380 29.843 -0.463 RESID 118 (E): H 8.176 8.176 8.776 -0.600 RESID 119 (T): N 114.460 114.460 117.563 -3.103 RESID 119 (T): HA 3.917 3.917 4.021 -0.104 RESID 119 (T): C 175.551 175.551 176.936 -1.385 RESID 119 (T): CA 67.470 67.470 67.435 0.035 RESID 119 (T): CB 69.110 69.110 68.528 0.582 RESID 119 (T): H 8.008 8.008 8.172 -0.164 RESID 120 (V): N 118.050 118.050 121.809 -3.759 RESID 120 (V): HA 3.620 3.620 3.673 -0.053 RESID 120 (V): C 178.213 178.213 177.618 0.595 RESID 120 (V): CA 66.020 66.020 66.382 -0.363 RESID 120 (V): CB 31.830 31.830 31.629 0.201 RESID 120 (V): H 7.800 7.800 8.187 -0.387 RESID 121 (F): N 118.360 118.360 121.214 -2.854 RESID 121 (F): HA 4.220 4.220 4.193 0.027 RESID 121 (F): C 178.739 178.739 177.772 0.967 RESID 121 (F): CA 61.540 61.540 61.198 0.342 RESID 121 (F): CB 40.130 40.130 39.154 0.976 RESID 121 (F): H 8.370 8.370 8.043 0.327 RESID 122 (V): N 118.710 118.710 120.108 -1.398 RESID 122 (V): HA 3.625 3.625 3.409 0.216 RESID 122 (V): C 178.247 178.247 177.428 0.819 RESID 122 (V): CA 65.850 65.850 65.651 0.199 RESID 122 (V): CB 31.881 31.881 31.362 0.519 RESID 122 (V): H 8.959 8.959 8.717 0.242 RESID 123 (K): N 115.960 115.960 116.314 -0.354 RESID 123 (K): HA 4.316 4.316 4.256 0.060 RESID 123 (K): C 176.148 176.148 175.842 0.306 RESID 123 (K): CA 56.530 56.530 55.788 0.742 RESID 123 (K): CB 32.030 32.030 32.226 -0.196 RESID 123 (K): H 7.688 7.688 7.832 -0.144 RESID 124 (N): N 117.440 117.440 116.846 0.594 RESID 124 (N): HA 4.344 4.344 4.406 -0.062 RESID 124 (N): C 174.205 174.205 174.044 0.161 RESID 124 (N): CA 53.920 53.920 53.812 0.108 RESID 124 (N): CB 37.070 37.070 37.197 -0.127 RESID 124 (N): H 7.560 7.560 7.586 -0.026 RESID 125 (I): N 116.780 116.780 116.756 0.024 RESID 125 (I): HA 4.110 4.110 3.986 0.124 RESID 125 (I): C 175.909 175.909 176.443 -0.534 RESID 125 (I): CA 61.570 61.570 61.759 -0.189 RESID 125 (I): CB 39.970 39.970 37.153 2.817 RESID 125 (I): H 7.658 7.658 7.397 0.261 RESID 126 (R): N 122.400 122.400 124.008 -1.608 RESID 126 (R): HA 4.631 4.631 4.387 0.244 RESID 126 (R): C 175.296 175.296 176.261 -0.965 RESID 126 (R): CA 55.210 55.210 56.258 -1.048 RESID 126 (R): CB 31.217 31.217 30.967 0.250 RESID 126 (R): H 8.658 8.658 8.723 -0.065 RESID 127 (M): N 119.870 119.870 117.764 2.106 RESID 127 (M): HA 5.412 5.412 5.240 0.172 RESID 127 (M): C 174.169 174.169 174.244 -0.075 RESID 127 (M): CA 55.130 55.130 54.380 0.750 RESID 127 (M): CB 35.300 35.300 35.328 -0.028 RESID 127 (M): H 7.487 7.487 7.565 -0.078 RESID 128 (L): N 124.940 124.940 124.533 0.407 RESID 128 (L): HA 4.890 4.890 5.005 -0.115 RESID 128 (L): C 174.857 174.857 175.151 -0.294 RESID 128 (L): CA 54.170 54.170 53.473 0.697 RESID 128 (L): CB 46.090 46.090 47.112 -1.022 RESID 128 (L): H 8.961 8.961 8.740 0.221 RESID 129 (S): N 119.080 119.080 114.637 4.443 RESID 129 (S): HA 5.503 5.503 5.302 0.201 RESID 129 (S): C 176.225 176.225 176.022 0.203 RESID 129 (S): CA 56.630 56.630 56.982 -0.352 RESID 129 (S): CB 66.030 66.030 65.130 0.900 RESID 129 (S): H 9.512 9.512 8.198 1.314 RESID 130 (F): N 120.530 120.530 122.208 -1.678 RESID 130 (F): HA 4.440 4.440 4.096 0.344 RESID 130 (F): C 179.046 179.046 177.726 1.320 RESID 130 (F): CA 58.730 58.730 61.047 -2.317 RESID 130 (F): CB 36.520 36.520 38.180 -1.660 RESID 130 (F): H 8.712 8.712 9.289 -0.577 RESID 131 (E): N 121.180 121.180 119.931 1.249 RESID 131 (E): HA 4.025 4.025 3.819 0.206 RESID 131 (E): C 178.039 178.039 178.049 -0.010 RESID 131 (E): CA 59.870 59.870 60.092 -0.222 RESID 131 (E): CB 29.470 29.470 29.407 0.062 RESID 131 (E): H 8.961 8.961 8.604 0.357 RESID 132 (D): N 120.930 120.930 119.618 1.312 RESID 132 (D): HA 4.397 4.397 4.436 -0.039 RESID 132 (D): C 180.369 180.369 178.778 1.591 RESID 132 (D): CA 57.690 57.690 57.093 0.597 RESID 132 (D): CB 40.740 40.740 40.837 -0.097 RESID 132 (D): H 8.369 8.369 7.898 0.471 RESID 133 (I): N 120.360 120.360 119.606 0.754 RESID 133 (I): HA 3.509 3.509 3.570 -0.061 RESID 133 (I): C 178.895 178.895 177.985 0.910 RESID 133 (I): CA 66.280 66.280 65.679 0.601 RESID 133 (I): CB 37.530 37.530 37.728 -0.198 RESID 133 (I): H 8.062 8.062 8.248 -0.186 RESID 134 (S): N 120.050 120.050 117.175 2.875 RESID 134 (S): HA 4.074 4.074 4.181 -0.107 RESID 134 (S): C 176.934 176.934 176.283 0.651 RESID 134 (S): CA 61.240 61.240 61.539 -0.299 RESID 134 (S): CB 63.400 63.400 62.966 0.434 RESID 134 (S): H 8.823 8.823 8.341 0.482 RESID 135 (K): N 119.060 119.060 120.790 -1.730 RESID 135 (K): HA 3.930 3.930 4.000 -0.070 RESID 135 (K): C 178.986 178.986 178.406 0.580 RESID 135 (K): CA 59.270 59.270 58.169 1.101 RESID 135 (K): CB 32.470 32.470 31.794 0.676 RESID 135 (K): H 8.258 8.258 8.070 0.188 RESID 136 (A): N 118.350 118.350 119.591 -1.241 RESID 136 (A): HA 4.202 4.202 4.025 0.177 RESID 136 (A): C 178.653 178.653 177.336 1.317 RESID 136 (A): CA 54.480 54.480 53.657 0.823 RESID 136 (A): CB 18.841 18.841 19.068 -0.227 RESID 136 (A): H 7.538 7.538 7.844 -0.306 RESID 137 (T): N 101.770 101.770 106.017 -4.247 RESID 137 (T): HA 4.274 4.274 4.282 -0.008 RESID 137 (T): C 172.932 172.932 174.799 -1.867 RESID 137 (T): CA 61.990 61.990 61.562 0.428 RESID 137 (T): CB 71.200 71.200 70.910 0.290 RESID 137 (T): H 7.777 7.777 7.123 0.654 RESID 138 (H): N 113.660 113.660 115.625 -1.965 RESID 138 (H): HA 3.959 3.959 4.207 -0.248 RESID 138 (H): C 173.700 173.700 174.143 -0.443 RESID 138 (H): CA 56.330 56.330 57.797 -1.467 RESID 138 (H): CB 25.410 25.410 26.437 -1.027 RESID 138 (H): H 7.567 7.567 8.292 -0.725 RESID 139 (L): N 120.070 120.070 121.299 -1.229 RESID 139 (L): HA 4.843 4.843 4.739 0.104 RESID 139 (L): C 174.376 174.376 175.991 -1.615 RESID 139 (L): CA 51.870 51.870 52.346 -0.476 RESID 139 (L): CB 44.750 44.750 42.018 2.732 RESID 139 (L): H 7.513 7.513 7.414 0.099 RESID 140 (P): HA 4.391 4.391 4.629 -0.238 RESID 140 (P): C 177.985 177.985 178.170 -0.185 RESID 140 (P): CA 62.390 62.390 62.429 -0.039 RESID 140 (P): CB 32.070 32.070 32.591 -0.521 RESID 141 (K): N 123.930 123.930 120.513 3.417 RESID 141 (K): HA 3.819 3.819 3.867 -0.048 RESID 141 (K): C 178.083 178.083 178.162 -0.079 RESID 141 (K): CA 60.830 60.830 60.369 0.461 RESID 141 (K): CB 31.890 31.890 32.158 -0.268 RESID 141 (K): H 8.950 8.950 8.633 0.317 RESID 142 (D): N 114.510 114.510 114.754 -0.244 RESID 142 (D): HA 4.495 4.495 4.558 -0.063 RESID 142 (D): C 176.656 176.656 176.712 -0.056 RESID 142 (D): CA 55.590 55.590 55.792 -0.202 RESID 142 (D): CB 39.740 39.740 40.888 -1.148 RESID 142 (D): H 8.491 8.491 8.196 0.295 RESID 143 (N): N 116.400 116.400 116.198 0.202 RESID 143 (N): HA 5.066 5.066 4.805 0.261 RESID 143 (N): C 175.954 175.954 176.608 -0.654 RESID 143 (N): CA 53.220 53.220 53.954 -0.734 RESID 143 (N): CB 40.950 40.950 40.764 0.186 RESID 143 (N): H 8.191 8.191 8.012 0.178 RESID 144 (V): N 120.490 120.490 122.156 -1.666 RESID 144 (V): HA 3.323 3.323 3.579 -0.256 RESID 144 (V): C 176.423 176.423 175.868 0.555 RESID 144 (V): CA 66.990 66.990 65.162 1.828 RESID 144 (V): CB 31.440 31.440 31.852 -0.412 RESID 144 (V): H 7.472 7.472 8.288 -0.816 RESID 145 (E): N 122.340 122.340 119.320 3.020 RESID 145 (E): HA 3.261 3.261 3.438 -0.177 RESID 145 (E): C 177.853 177.853 178.191 -0.338 RESID 145 (E): CA 60.830 60.830 59.304 1.526 RESID 145 (E): CB 28.810 28.810 28.450 0.360 RESID 145 (E): H 9.141 9.141 8.132 1.009 RESID 146 (H): N 116.970 116.970 117.898 -0.928 RESID 146 (H): HA 4.174 4.174 4.448 -0.274 RESID 146 (H): C 177.947 177.947 177.622 0.325 RESID 146 (H): CA 59.540 59.540 58.141 1.399 RESID 146 (H): CB 30.450 30.450 29.692 0.758 RESID 146 (H): H 8.162 8.162 7.570 0.592 RESID 147 (L): N 120.670 120.670 120.785 -0.115 RESID 147 (L): HA 3.960 3.960 4.186 -0.226 RESID 147 (L): C 178.427 178.427 178.591 -0.164 RESID 147 (L): CA 58.270 58.270 57.854 0.416 RESID 147 (L): CB 41.736 41.736 41.512 0.224 RESID 147 (L): H 7.336 7.336 7.550 -0.214 RESID 148 (V): N 118.060 118.060 116.592 1.468 RESID 148 (V): HA 3.223 3.223 3.683 -0.460 RESID 148 (V): C 177.801 177.801 178.150 -0.349 RESID 148 (V): CA 66.961 66.961 65.630 1.331 RESID 148 (V): CB 31.010 31.010 30.627 0.383 RESID 148 (V): H 8.172 8.172 7.531 0.641 RESID 149 (M): N 117.770 117.770 120.137 -2.367 RESID 149 (M): HA 4.123 4.123 3.992 0.131 RESID 149 (M): C 179.823 179.823 178.472 1.351 RESID 149 (M): CA 58.630 58.630 59.559 -0.930 RESID 149 (M): CB 31.496 31.496 32.027 -0.531 RESID 149 (M): H 8.585 8.585 8.558 0.027 RESID 150 (R): N 121.900 121.900 119.034 2.866 RESID 150 (R): HA 4.094 4.094 3.950 0.144 RESID 150 (R): C 177.928 177.928 178.351 -0.423 RESID 150 (R): CA 58.150 58.150 59.533 -1.383 RESID 150 (R): CB 28.750 28.750 29.861 -1.111 RESID 150 (R): H 8.160 8.160 8.245 -0.085 RESID 151 (A): N 121.710 121.710 122.057 -0.347 RESID 151 (A): HA 3.798 3.798 3.977 -0.179 RESID 151 (A): C 179.518 179.518 179.467 0.051 RESID 151 (A): CA 55.740 55.740 55.120 0.620 RESID 151 (A): CB 17.890 17.890 18.346 -0.456 RESID 151 (A): H 8.165 8.165 7.549 0.616 RESID 152 (I): N 118.590 118.590 118.538 0.052 RESID 152 (I): HA 4.382 4.382 3.719 0.663 RESID 152 (I): C 181.439 181.439 179.227 2.212 RESID 152 (I): CA 64.560 64.560 64.878 -0.318 RESID 152 (I): CB 38.700 38.700 37.924 0.776 RESID 152 (I): H 8.331 8.331 7.859 0.472 RESID 153 (S): N 120.250 120.250 116.193 4.057 RESID 153 (S): HA 4.279 4.279 4.174 0.105 RESID 153 (S): C 176.745 176.745 176.333 0.412 RESID 153 (S): CA 62.040 62.040 60.974 1.066 RESID 153 (S): CB 62.930 62.930 63.225 -0.295 RESID 153 (S): H 8.756 8.756 8.241 0.515 RESID 154 (L): N 119.480 119.480 118.670 0.810 RESID 154 (L): HA 4.345 4.345 4.178 0.167 RESID 154 (L): C 177.351 177.351 177.338 0.013 RESID 154 (L): CA 55.455 55.455 55.531 -0.076 RESID 154 (L): CB 44.000 44.000 41.983 2.017 RESID 154 (L): H 8.129 8.129 7.890 0.239 RESID 155 (G): N 106.990 106.990 106.888 0.102 RESID 155 (G): C 174.867 174.867 175.535 -0.668 RESID 155 (G): CA 45.800 45.800 46.382 -0.582 RESID 155 (G): H 8.023 8.023 7.822 0.201 RESID 156 (L): N 116.510 116.510 118.084 -1.574 RESID 156 (L): HA 4.260 4.260 4.207 0.053 RESID 156 (L): C 175.387 175.387 176.064 -0.677 RESID 156 (L): CA 55.930 55.930 56.019 -0.089 RESID 156 (L): CB 43.220 43.220 42.276 0.944 RESID 156 (L): H 8.101 8.101 7.506 0.595 RESID 157 (L): N 112.790 112.790 111.097 1.693 RESID 157 (L): HA 5.000 5.000 5.065 -0.065 RESID 157 (L): C 175.382 175.382 174.678 0.704 RESID 157 (L): CA 53.640 53.640 53.535 0.105 RESID 157 (L): CB 46.560 46.560 45.427 1.133 RESID 157 (L): H 7.194 7.194 7.339 -0.145 RESID 158 (K): N 121.010 121.010 119.678 1.332 RESID 158 (K): HA 4.795 4.795 4.744 0.051 RESID 158 (K): C 175.461 175.461 175.429 0.032 RESID 158 (K): CA 56.060 56.060 55.632 0.429 RESID 158 (K): CB 36.190 36.190 34.290 1.900 RESID 158 (K): H 9.056 9.056 8.643 0.413 RESID 159 (G): N 109.800 109.800 111.181 -1.381 RESID 159 (G): C 170.992 170.992 173.011 -2.019 RESID 159 (G): CA 46.140 46.140 45.110 1.030 RESID 159 (G): H 8.287 8.287 8.123 0.164 RESID 160 (S): N 112.940 112.940 114.880 -1.940 RESID 160 (S): HA 4.780 4.780 4.741 0.039 RESID 160 (S): C 172.525 172.525 173.378 -0.853 RESID 160 (S): CA 56.840 56.840 57.436 -0.596 RESID 160 (S): CB 65.660 65.660 66.048 -0.388 RESID 160 (S): H 8.847 8.847 8.850 -0.003 RESID 161 (I): N 123.020 123.020 124.100 -1.080 RESID 161 (I): HA 4.406 4.406 4.074 0.332 RESID 161 (I): C 174.457 174.457 175.607 -1.150 RESID 161 (I): CA 61.419 61.419 61.665 -0.246 RESID 161 (I): CB 40.228 40.228 38.621 1.607 RESID 161 (I): H 8.867 8.867 8.713 0.154 RESID 162 (D): N 128.130 128.130 125.670 2.460 RESID 162 (D): HA 4.916 4.916 5.011 -0.095 RESID 162 (D): C 176.575 176.575 176.571 0.004 RESID 162 (D): CA 51.740 51.740 52.855 -1.115 RESID 162 (D): CB 41.140 41.140 40.903 0.237 RESID 162 (D): H 8.955 8.955 8.720 0.235 RESID 163 (Q): N 123.480 123.480 119.482 3.998 RESID 163 (Q): HA 3.853 3.853 3.575 0.278 RESID 163 (Q): C 177.627 177.627 176.831 0.796 RESID 163 (Q): CA 59.210 59.210 58.406 0.804 RESID 163 (Q): CB 28.920 28.920 28.239 0.681 RESID 163 (Q): H 8.982 8.982 8.675 0.307 RESID 164 (V): N 119.220 119.220 119.198 0.022 RESID 164 (V): HA 3.683 3.683 3.719 -0.036 RESID 164 (V): C 177.519 177.519 177.352 0.167 RESID 164 (V): CA 65.770 65.770 64.260 1.510 RESID 164 (V): CB 31.930 31.930 31.640 0.290 RESID 164 (V): H 7.974 7.974 8.181 -0.207 RESID 165 (N): N 114.430 114.430 116.728 -2.298 RESID 165 (N): HA 4.601 4.601 4.738 -0.137 RESID 165 (N): C 172.795 172.795 174.222 -1.427 RESID 165 (N): CA 52.900 52.900 53.138 -0.238 RESID 165 (N): CB 38.830 38.830 39.022 -0.191 RESID 165 (N): H 7.502 7.502 7.745 -0.243 RESID 166 (E): N 116.970 116.970 113.789 3.181 RESID 166 (E): HA 2.014 2.014 2.999 -0.985 RESID 166 (E): C 174.562 174.562 174.017 0.545 RESID 166 (E): CA 56.228 56.228 56.970 -0.742 RESID 166 (E): CB 26.816 26.816 27.434 -0.618 RESID 166 (E): H 7.268 7.268 7.312 -0.044 RESID 167 (L): N 117.360 117.360 117.443 -0.083 RESID 167 (L): HA 4.998 4.998 5.350 -0.352 RESID 167 (L): C 175.659 175.659 175.882 -0.223 RESID 167 (L): CA 53.670 53.670 53.256 0.414 RESID 167 (L): CB 47.310 47.310 46.411 0.899 RESID 167 (L): H 7.699 7.699 7.592 0.107 RESID 168 (V): N 125.350 125.350 118.044 7.306 RESID 168 (V): HA 4.839 4.839 4.711 0.128 RESID 168 (V): C 174.792 174.792 174.721 0.071 RESID 168 (V): CA 61.130 61.130 61.146 -0.016 RESID 168 (V): CB 34.349 34.349 36.192 -1.843 RESID 168 (V): H 9.445 9.445 9.132 0.313 RESID 169 (T): N 123.020 123.020 121.621 1.399 RESID 169 (T): HA 4.869 4.869 5.238 -0.369 RESID 169 (T): C 173.876 173.876 173.455 0.421 RESID 169 (T): CA 61.580 61.580 61.374 0.206 RESID 169 (T): CB 69.750 69.750 70.205 -0.455 RESID 169 (T): H 8.824 8.824 9.035 -0.211 RESID 170 (I): N 126.700 126.700 127.180 -0.480 RESID 170 (I): HA 4.542 4.542 4.539 0.003 RESID 170 (I): C 175.672 175.672 175.820 -0.148 RESID 170 (I): CA 60.330 60.330 60.436 -0.106 RESID 170 (I): CB 39.610 39.610 40.179 -0.569 RESID 170 (I): H 8.911 8.911 9.129 -0.218 RESID 171 (S): N 122.780 122.780 120.304 2.476 RESID 171 (S): HA 4.670 4.670 4.753 -0.083 RESID 171 (S): C 174.700 174.700 173.886 0.814 RESID 171 (S): CA 58.280 58.280 58.818 -0.538 RESID 171 (S): CB 64.560 64.560 65.129 -0.569 RESID 171 (S): H 9.242 9.242 9.250 -0.008 RESID 172 (W): N 123.970 123.970 122.097 1.873 RESID 172 (W): HA 4.635 4.635 4.901 -0.266 RESID 172 (W): C 172.618 172.618 173.787 -1.169 RESID 172 (W): CA 58.910 58.910 58.146 0.764 RESID 172 (W): CB 31.650 31.650 32.363 -0.713 RESID 172 (W): H 7.929 7.929 7.682 0.247 RESID 173 (V): N 123.660 123.660 122.317 1.343 RESID 173 (V): HA 4.130 4.130 4.191 -0.061 RESID 173 (V): C 170.746 170.746 172.968 -2.222 RESID 173 (V): CA 59.100 59.100 59.604 -0.504 RESID 173 (V): CB 35.220 35.220 34.974 0.247 RESID 173 (V): H 6.764 6.764 7.240 -0.476 RESID 174 (Q): N 126.430 126.430 126.036 0.394 RESID 174 (Q): HA 3.606 3.606 3.856 -0.250 RESID 174 (Q): C 172.955 172.955 173.808 -0.853 RESID 174 (Q): CA 54.050 54.050 55.154 -1.104 RESID 174 (Q): CB 29.760 29.760 28.070 1.690 RESID 174 (Q): H 7.071 7.071 8.039 -0.968 RESID 175 (P): HA 3.861 3.861 3.601 0.260 RESID 175 (P): C 175.955 175.955 175.769 0.186 RESID 175 (P): CA 62.750 62.750 63.137 -0.387 RESID 175 (P): CB 32.400 32.400 32.122 0.278 N HA C CA CB H RESID 4 (D): ----- ----- 0.668 2.216 -0.145 ----- RESID 5 (F): 2.208 -0.184 0.504 0.243 -0.127 -0.768 RESID 6 (N): -2.606 -0.163 -0.776 -0.100 0.925 -0.935 RESID 7 (S): -4.564 0.130 1.214 -0.380 -0.420 0.256 RESID 8 (F): 0.462 -0.309 0.641 1.889 -0.224 -0.296 RESID 9 (Y): 1.794 0.082 -0.246 -0.350 0.086 -0.645 RESID 10 (Y): -2.845 0.075 2.837 1.216 -0.916 0.087 RESID 11 (T): -1.199 0.318 ----- -0.263 0.970 0.863 RESID 12 (S): 3.243 -0.607 -0.426 1.486 -0.125 0.100 RESID 13 (L): 0.354 -0.170 1.762 1.227 -0.528 0.721 RESID 14 (L): -0.297 0.427 1.663 0.514 -0.057 -0.711 RESID 15 (Y): 2.826 0.180 -0.619 -0.261 -0.172 -0.223 RESID 16 (L): 0.431 0.112 -0.094 -0.126 0.542 0.744 RESID 17 (S): -0.189 0.307 -0.703 0.187 0.144 0.266 RESID 18 (T): -1.312 0.238 -0.708 -1.459 0.792 -0.279 RESID 19 (L): -0.311 0.017 0.116 0.232 -0.002 -0.067 RESID 20 (E): -0.545 0.103 -0.312 0.332 0.060 -0.087 RESID 21 (P): ----- -0.017 0.344 0.306 -0.129 ----- RESID 22 (S): -2.764 0.073 0.155 -1.078 0.218 -0.406 RESID 23 (T): 4.825 -0.304 1.860 2.107 -2.006 0.364 RESID 24 (S): 4.577 -0.212 -0.004 1.254 -1.441 0.252 RESID 25 (I): 4.511 0.131 0.318 -0.073 1.746 -0.288 RESID 26 (T): 3.976 -0.085 -0.155 0.863 1.231 0.407 RESID 27 (L): 1.943 -0.039 0.277 0.911 -0.213 0.277 RESID 28 (A): -1.764 0.219 -1.436 0.276 0.038 0.196 RESID 29 (E): 0.114 -0.016 0.567 0.019 0.607 -0.368 RESID 30 (R): 0.966 -0.010 -1.390 0.843 0.947 0.204 RESID 31 (Q): -1.106 -0.098 -0.774 -0.328 -0.066 0.292 RESID 32 (Q): -1.030 -0.178 -1.042 0.178 -0.012 -0.235 RESID 33 (L): -1.535 0.281 0.731 1.101 0.481 -0.800 RESID 34 (A): -1.035 -0.240 0.832 0.395 0.790 -0.373 RESID 35 (Y): 1.191 0.054 -0.633 0.546 0.840 0.038 RESID 36 (D): 0.996 0.226 1.877 0.327 -0.251 0.828 RESID 37 (L): 2.725 0.221 -0.342 0.168 0.855 0.623 RESID 38 (S): 0.936 -0.527 -2.587 -2.903 0.715 -0.422 RESID 39 (I): -0.927 -0.197 -1.673 -1.059 -1.249 -0.138 RESID 40 (S): -0.502 0.307 -0.712 0.599 -0.439 -0.600 RESID 41 (A): 1.859 -0.510 -0.919 0.476 -0.863 0.043 RESID 42 (L): -5.703 -0.656 1.421 0.976 -0.122 -0.482 RESID 43 (L): 0.063 -0.149 0.259 0.781 0.489 -0.143 RESID 44 (G): -0.510 ----- 3.010 2.265 ----- 0.218 RESID 45 (D): 2.358 0.062 0.580 -1.371 -1.389 0.759 RESID 46 (K): 1.968 0.513 0.239 0.135 0.000 0.668 RESID 47 (I): -2.962 0.294 -0.780 0.906 2.684 -0.955 RESID 48 (Y): -5.198 0.298 -2.216 -4.117 0.247 0.564 RESID 49 (N): -0.676 0.608 -1.604 -2.326 1.844 -1.394 RESID 50 (F): 10.020 1.002 -0.553 -4.481 1.716 0.836 RESID 51 (G): 3.539 ----- -0.034 1.294 ----- 0.396 RESID 52 (E): -1.782 -0.086 -0.932 0.170 -0.085 -0.507 RESID 53 (L): -2.504 -0.064 -0.305 -0.134 0.461 -0.094 RESID 54 (L): -0.595 -0.202 1.042 1.120 0.167 0.291 RESID 55 (H): 1.322 -0.078 -1.128 0.028 -1.527 -0.074 RESID 56 (H): 2.794 -0.163 1.925 2.772 0.543 -0.098 RESID 57 (P): ----- 0.120 1.254 0.705 0.625 ----- RESID 58 (I): 3.981 0.583 0.643 -1.320 0.813 4.381 RESID 59 (M): 3.791 0.268 -0.087 -0.764 0.172 0.134 RESID 60 (E): 0.827 0.059 0.433 0.117 0.264 0.084 RESID 61 (T): -1.842 -0.098 0.002 0.408 -0.312 0.018 RESID 62 (I): -1.507 -0.037 -0.121 0.250 -0.265 -0.430 RESID 63 (V): 3.355 -0.155 -0.512 0.214 -0.033 -0.379 RESID 64 (N): 1.490 0.035 0.215 0.076 -0.807 0.414 RESID 65 (D): 0.719 -0.023 1.034 -0.149 0.072 -0.169 RESID 66 (S): ----- 0.238 0.588 0.464 -0.154 -1.814 RESID 67 (N): 0.237 0.266 0.092 -0.206 -0.103 0.516 RESID 68 (Y): 2.661 0.333 -0.266 0.876 0.359 0.175 RESID 69 (D): 0.137 -0.007 0.672 0.632 -0.560 -0.824 RESID 70 (W): -0.703 -0.303 -1.449 -0.665 -0.854 0.457 RESID 71 (L): 3.507 -0.514 -0.101 0.527 0.143 -0.449 RESID 72 (F): -2.347 -0.153 1.623 1.165 -0.028 -0.911 RESID 73 (Q): 0.277 0.427 1.136 0.211 -0.445 -0.043 RESID 74 (L): -0.334 0.009 -0.277 0.835 0.429 0.589 RESID 75 (L): -1.264 0.241 1.373 0.091 1.329 -0.428 RESID 76 (N): 0.337 0.296 -0.388 0.883 1.203 0.239 RESID 77 (A): -0.659 0.156 0.095 0.602 -0.966 0.351 RESID 78 (L): -1.298 -0.112 -1.347 1.284 0.108 -0.259 RESID 79 (T): -0.173 -0.208 -0.037 1.305 0.139 -0.107 RESID 80 (V): -3.366 0.361 -0.311 -1.411 0.434 -0.025 RESID 81 (G): 3.248 ----- -0.425 1.466 ----- -0.034 RESID 82 (D): -1.971 0.146 -0.602 -0.005 0.397 0.387 RESID 83 (F): 0.639 -0.350 0.976 1.754 0.787 0.063 RESID 84 (D): -1.065 0.061 0.374 0.341 -0.168 1.054 RESID 85 (K): 2.335 0.030 -0.498 -0.356 0.136 -0.304 RESID 86 (F): -2.739 -0.260 -1.037 0.801 1.091 -0.469 RESID 87 (D): -1.599 0.118 0.007 0.116 1.264 -0.154 RESID 88 (S): -2.611 -0.102 0.956 -0.269 -0.084 -0.341 RESID 89 (L): 0.148 -0.027 1.967 0.122 1.156 0.823 RESID 90 (I): -1.144 0.123 -1.384 -1.824 -0.422 -0.022 RESID 91 (K): 0.208 -0.070 0.630 0.326 0.481 -0.558 RESID 92 (V): -3.025 -0.035 0.331 -0.769 -0.120 -0.284 RESID 93 (Q): -2.319 -0.015 -0.203 -0.483 0.187 -0.476 RESID 94 (I): -1.910 -0.156 -2.536 1.557 0.261 0.603 RESID 95 (S): -4.210 0.006 -1.013 -1.219 0.205 -0.899 RESID 96 (K): 0.434 0.157 -0.251 -0.638 0.813 -0.418 RESID 97 (I): -0.093 0.032 -0.374 -0.458 -2.462 0.286 RESID 98 (P): ----- -0.071 0.220 0.839 0.135 ----- RESID 99 (I): -3.107 0.342 -0.510 -0.925 0.166 0.557 RESID 100 (L): -1.475 0.131 -1.259 -0.902 0.943 -0.269 RESID 101 (A): 0.091 -0.078 1.690 0.481 -0.215 -0.409 RESID 102 (Q): -0.435 0.006 -0.372 -0.355 -0.422 0.541 RESID 103 (H): 0.724 0.138 0.385 1.505 1.243 -0.304 RESID 104 (E): 0.923 -0.173 0.042 0.407 -0.219 -0.430 RESID 105 (S): -1.343 -0.137 0.676 1.341 -0.820 0.274 RESID 106 (F): 1.351 0.027 0.519 -0.098 0.319 -0.072 RESID 107 (L): 0.958 -0.109 -1.214 0.104 0.576 -0.210 RESID 108 (R): -1.210 0.041 0.072 -0.341 -0.499 -0.204 RESID 109 (Q): -0.799 -0.016 ----- 0.197 0.999 0.093 RESID 110 (K): 0.970 -0.164 -0.705 2.611 -1.900 0.001 RESID 111 (I): -3.562 0.027 0.692 0.938 -0.728 -0.477 RESID 112 (C): 5.066 -0.001 -0.449 1.610 -0.139 -0.107 RESID 113 (L): -1.484 0.082 -0.401 -0.177 0.900 -0.149 RESID 114 (M): -0.683 -0.344 0.346 0.690 0.173 0.242 RESID 115 (T): -1.883 0.129 1.097 -0.444 -0.082 -0.162 RESID 116 (L): 2.183 -0.151 -1.145 0.970 0.391 0.488 RESID 117 (I): -4.655 0.158 -0.242 -1.290 -1.119 -0.106 RESID 118 (E): 0.518 -0.066 -0.727 0.116 -0.463 -0.600 RESID 119 (T): -3.103 -0.104 -1.385 0.035 0.582 -0.164 RESID 120 (V): -3.759 -0.053 0.595 -0.363 0.201 -0.387 RESID 121 (F): -2.854 0.027 0.967 0.342 0.976 0.327 RESID 122 (V): -1.398 0.216 0.819 0.199 0.519 0.242 RESID 123 (K): -0.354 0.060 0.306 0.742 -0.196 -0.144 RESID 124 (N): 0.594 -0.062 0.161 0.108 -0.127 -0.026 RESID 125 (I): 0.024 0.124 -0.534 -0.189 2.817 0.261 RESID 126 (R): -1.608 0.244 -0.965 -1.048 0.250 -0.065 RESID 127 (M): 2.106 0.172 -0.075 0.750 -0.028 -0.078 RESID 128 (L): 0.407 -0.115 -0.294 0.697 -1.022 0.221 RESID 129 (S): 4.443 0.201 0.203 -0.352 0.900 1.314 RESID 130 (F): -1.678 0.344 1.320 -2.317 -1.660 -0.577 RESID 131 (E): 1.249 0.206 -0.010 -0.222 0.062 0.357 RESID 132 (D): 1.312 -0.039 1.591 0.597 -0.097 0.471 RESID 133 (I): 0.754 -0.061 0.910 0.601 -0.198 -0.186 RESID 134 (S): 2.875 -0.107 0.651 -0.299 0.434 0.482 RESID 135 (K): -1.730 -0.070 0.580 1.101 0.676 0.188 RESID 136 (A): -1.241 0.177 1.317 0.823 -0.227 -0.306 RESID 137 (T): -4.247 -0.008 -1.867 0.428 0.290 0.654 RESID 138 (H): -1.965 -0.248 -0.443 -1.467 -1.027 -0.725 RESID 139 (L): -1.229 0.104 -1.615 -0.476 2.732 0.099 RESID 140 (P): ----- -0.238 -0.185 -0.039 -0.521 ----- RESID 141 (K): 3.417 -0.048 -0.079 0.461 -0.268 0.317 RESID 142 (D): -0.244 -0.063 -0.056 -0.202 -1.148 0.295 RESID 143 (N): 0.202 0.261 -0.654 -0.734 0.186 0.178 RESID 144 (V): -1.666 -0.256 0.555 1.828 -0.412 -0.816 RESID 145 (E): 3.020 -0.177 -0.338 1.526 0.360 1.009 RESID 146 (H): -0.928 -0.274 0.325 1.399 0.758 0.592 RESID 147 (L): -0.115 -0.226 -0.164 0.416 0.224 -0.214 RESID 148 (V): 1.468 -0.460 -0.349 1.331 0.383 0.641 RESID 149 (M): -2.367 0.131 1.351 -0.930 -0.531 0.027 RESID 150 (R): 2.866 0.144 -0.423 -1.383 -1.111 -0.085 RESID 151 (A): -0.347 -0.179 0.051 0.620 -0.456 0.616 RESID 152 (I): 0.052 0.663 2.212 -0.318 0.776 0.472 RESID 153 (S): 4.057 0.105 0.412 1.066 -0.295 0.515 RESID 154 (L): 0.810 0.167 0.013 -0.076 2.017 0.239 RESID 155 (G): 0.102 ----- -0.668 -0.582 ----- 0.201 RESID 156 (L): -1.574 0.053 -0.677 -0.089 0.944 0.595 RESID 157 (L): 1.693 -0.065 0.704 0.105 1.133 -0.145 RESID 158 (K): 1.332 0.051 0.032 0.429 1.900 0.413 RESID 159 (G): -1.381 ----- -2.019 1.030 ----- 0.164 RESID 160 (S): -1.940 0.039 -0.853 -0.596 -0.388 -0.003 RESID 161 (I): -1.080 0.332 -1.150 -0.246 1.607 0.154 RESID 162 (D): 2.460 -0.095 0.004 -1.115 0.237 0.235 RESID 163 (Q): 3.998 0.278 0.796 0.804 0.681 0.307 RESID 164 (V): 0.022 -0.036 0.167 1.510 0.290 -0.207 RESID 165 (N): -2.298 -0.137 -1.427 -0.238 -0.191 -0.243 RESID 166 (E): 3.181 -0.985 0.545 -0.742 -0.618 -0.044 RESID 167 (L): -0.083 -0.352 -0.223 0.414 0.899 0.107 RESID 168 (V): 7.306 0.128 0.071 -0.016 -1.843 0.313 RESID 169 (T): 1.399 -0.369 0.421 0.206 -0.455 -0.211 RESID 170 (I): -0.480 0.003 -0.148 -0.106 -0.569 -0.218 RESID 171 (S): 2.476 -0.083 0.814 -0.538 -0.569 -0.008 RESID 172 (W): 1.873 -0.266 -1.169 0.764 -0.713 0.247 RESID 173 (V): 1.343 -0.061 -2.222 -0.504 0.247 -0.476 RESID 174 (Q): 0.394 -0.250 -0.853 -1.104 1.690 -0.968 RESID 175 (P): ----- 0.260 0.186 -0.387 0.278 ----- DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 165 Average Difference: -0.118 +/- 2.384 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 177 Average Difference: -0.007 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 170 Average Difference: 0.007 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 173 Average Difference: -0.157 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 168 Average Difference: -0.148 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 166 Average Difference: -0.026 +/- 0.586 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.313 -0.173 RESID 2 (K): CA 56.090 56.090 56.747 -0.657 RESID 2 (K): CB 32.930 32.930 32.214 0.716 RESID 4 (D): C 176.140 176.140 176.387 -0.247 RESID 4 (D): CA 55.530 55.530 53.609 1.921 RESID 4 (D): CB 41.980 41.980 43.146 -1.166 RESID 5 (F): N 122.270 122.270 121.361 0.909 RESID 5 (F): HA 4.179 4.179 4.316 -0.137 RESID 5 (F): C 177.706 177.706 177.163 0.543 RESID 5 (F): CA 61.880 61.880 60.426 1.454 RESID 5 (F): CB 38.900 38.900 38.791 0.109 RESID 5 (F): H 7.853 7.853 8.654 -0.801 RESID 6 (N): N 114.920 114.920 118.807 -3.887 RESID 6 (N): HA 4.401 4.401 4.460 -0.059 RESID 6 (N): C 176.990 176.990 177.588 -0.598 RESID 6 (N): CA 56.470 56.470 56.071 0.399 RESID 6 (N): CB 39.223 39.223 38.232 0.991 RESID 6 (N): H 8.051 8.051 9.131 -1.080 RESID 7 (S): N 112.970 112.970 117.247 -4.277 RESID 7 (S): HA 4.435 4.435 4.313 0.122 RESID 7 (S): C 177.780 177.780 176.168 1.612 RESID 7 (S): CA 61.440 61.440 61.091 0.349 RESID 7 (S): CB 62.770 62.770 63.325 -0.555 RESID 7 (S): H 8.041 8.041 7.972 0.069 RESID 8 (F): N 123.560 123.560 123.485 0.075 RESID 8 (F): HA 4.067 4.067 4.321 -0.254 RESID 8 (F): C 177.959 177.959 177.564 0.395 RESID 8 (F): CA 62.110 62.110 60.742 1.367 RESID 8 (F): CB 38.966 38.966 39.414 -0.448 RESID 8 (F): H 8.364 8.364 7.734 0.630 RESID 9 (Y): N 122.550 122.550 121.240 1.310 RESID 9 (Y): HA 4.000 4.000 3.984 0.016 RESID 9 (Y): C 176.360 176.360 176.542 -0.182 RESID 9 (Y): CA 62.010 62.010 62.319 -0.309 RESID 9 (Y): CB 38.200 38.200 38.288 -0.089 RESID 9 (Y): H 8.230 8.230 9.252 -1.022 RESID 10 (Y): N 115.490 115.490 118.843 -3.353 RESID 10 (Y): HA 4.106 4.106 4.010 0.096 RESID 10 (Y): C 180.280 180.280 177.370 2.910 RESID 10 (Y): CA 62.520 62.520 61.337 1.183 RESID 10 (Y): CB 37.930 37.930 38.819 -0.889 RESID 10 (Y): H 7.958 7.958 7.990 -0.032 RESID 11 (T): N 115.140 115.140 117.016 -1.876 RESID 11 (T): HA 3.934 3.934 3.570 0.364 RESID 11 (T): CA 66.560 66.560 66.887 -0.327 RESID 11 (T): CB 68.750 68.750 68.054 0.696 RESID 11 (T): H 8.806 8.806 8.083 0.723 RESID 12 (S): N 120.384 120.384 117.862 2.522 RESID 12 (S): HA 3.346 3.346 4.027 -0.681 RESID 12 (S): C 175.891 175.891 176.243 -0.352 RESID 12 (S): CA 62.740 62.740 62.233 0.507 RESID 12 (S): CB 62.580 62.580 62.791 -0.210 RESID 12 (S): H 8.151 8.151 7.977 0.174 RESID 13 (L): N 121.640 121.640 121.329 0.311 RESID 13 (L): HA 3.801 3.801 3.809 -0.008 RESID 13 (L): C 180.374 180.374 179.002 1.372 RESID 13 (L): CA 58.350 58.350 57.294 1.056 RESID 13 (L): CB 41.410 41.410 41.507 -0.097 RESID 13 (L): H 7.893 7.893 7.651 0.242 RESID 14 (L): N 120.470 120.470 120.643 -0.173 RESID 14 (L): HA 4.161 4.161 3.771 0.390 RESID 14 (L): C 179.880 179.880 179.053 0.827 RESID 14 (L): CA 58.000 58.000 57.525 0.475 RESID 14 (L): CB 41.550 41.550 40.487 1.063 RESID 14 (L): H 7.528 7.528 8.172 -0.644 RESID 15 (Y): N 122.257 122.257 119.717 2.540 RESID 15 (Y): HA 4.265 4.265 4.055 0.210 RESID 15 (Y): C 177.033 177.033 177.346 -0.313 RESID 15 (Y): CA 60.730 60.730 61.994 -1.264 RESID 15 (Y): CB 38.100 38.100 38.258 -0.158 RESID 15 (Y): H 8.135 8.135 8.144 -0.009 RESID 16 (L): N 118.440 118.440 117.044 1.396 RESID 16 (L): HA 3.805 3.805 3.961 -0.156 RESID 16 (L): C 179.055 179.055 178.854 0.201 RESID 16 (L): CA 57.213 57.213 57.484 -0.271 RESID 16 (L): CB 42.065 42.065 41.333 0.732 RESID 16 (L): H 8.452 8.452 7.630 0.822 RESID 17 (S): N 114.450 114.450 112.091 2.359 RESID 17 (S): HA 4.430 4.430 4.338 0.092 RESID 17 (S): C 175.197 175.197 175.403 -0.206 RESID 17 (S): CA 61.040 61.040 60.187 0.853 RESID 17 (S): CB 63.460 63.460 63.264 0.196 RESID 17 (S): H 7.848 7.848 7.785 0.063 RESID 18 (T): N 110.850 110.850 112.565 -1.715 RESID 18 (T): HA 4.452 4.452 4.043 0.409 RESID 18 (T): C 174.439 174.439 174.642 -0.203 RESID 18 (T): CA 61.421 61.421 63.684 -2.263 RESID 18 (T): CB 69.940 69.940 69.148 0.792 RESID 18 (T): H 7.505 7.505 7.449 0.056 RESID 19 (L): N 123.180 123.180 121.049 2.131 RESID 19 (L): HA 4.160 4.160 4.550 -0.390 RESID 19 (L): C 176.926 176.926 174.665 2.261 RESID 19 (L): CA 55.290 55.290 53.462 1.828 RESID 19 (L): CB 42.448 42.448 45.188 -2.740 RESID 19 (L): H 7.095 7.095 7.167 -0.072 RESID 20 (E): N 125.330 125.330 121.941 3.389 RESID 20 (E): HA 4.608 4.608 4.360 0.248 RESID 20 (E): C 175.915 175.915 175.879 0.036 RESID 20 (E): CA 54.773 54.773 55.373 -0.601 RESID 20 (E): CB 29.590 29.590 29.797 -0.207 RESID 20 (E): H 8.535 8.535 8.643 -0.108 RESID 21 (P): HA 4.333 4.333 4.237 0.096 RESID 21 (P): C 177.196 177.196 178.171 -0.975 RESID 21 (P): CA 64.780 64.780 65.442 -0.662 RESID 21 (P): CB 31.850 31.850 31.780 0.070 RESID 22 (S): N 111.220 111.220 111.871 -0.651 RESID 22 (S): HA 4.398 4.398 4.261 0.137 RESID 22 (S): C 175.056 175.056 175.576 -0.520 RESID 22 (S): CA 58.530 58.530 60.701 -2.171 RESID 22 (S): CB 63.500 63.500 63.209 0.291 RESID 22 (S): H 7.967 7.967 8.433 -0.466 RESID 23 (T): N 117.440 117.440 107.616 9.824 RESID 23 (T): HA 4.279 4.279 4.638 -0.359 RESID 23 (T): C 174.573 174.573 175.284 -0.711 RESID 23 (T): CA 62.920 62.920 61.408 1.512 RESID 23 (T): CB 69.260 69.260 70.953 -1.693 RESID 23 (T): H 7.936 7.936 7.838 0.098 RESID 24 (S): N 119.820 119.820 118.757 1.063 RESID 24 (S): HA 4.485 4.485 4.096 0.389 RESID 24 (S): C 174.082 174.082 174.334 -0.252 RESID 24 (S): CA 58.600 58.600 61.110 -2.510 RESID 24 (S): CB 63.430 63.430 63.368 0.062 RESID 24 (S): H 8.438 8.438 8.186 0.252 RESID 25 (I): N 123.140 123.140 115.555 7.585 RESID 25 (I): HA 4.479 4.479 4.454 0.025 RESID 25 (I): C 176.472 176.472 175.107 1.365 RESID 25 (I): CA 61.010 61.010 58.987 2.023 RESID 25 (I): CB 39.460 39.460 42.276 -2.816 RESID 25 (I): H 7.870 7.870 7.547 0.323 RESID 26 (T): N 118.120 118.120 113.204 4.916 RESID 26 (T): HA 4.394 4.394 4.448 -0.054 RESID 26 (T): C 175.540 175.540 175.592 -0.052 RESID 26 (T): CA 61.890 61.890 60.866 1.024 RESID 26 (T): CB 71.320 71.320 69.768 1.552 RESID 26 (T): H 8.649 8.649 8.087 0.562 RESID 27 (L): N 123.130 123.130 122.536 0.594 RESID 27 (L): HA 4.089 4.089 4.023 0.066 RESID 27 (L): C 178.653 178.653 178.301 0.352 RESID 27 (L): CA 58.760 58.760 58.201 0.559 RESID 27 (L): CB 41.180 41.180 41.478 -0.298 RESID 27 (L): H 8.766 8.766 8.611 0.155 RESID 28 (A): N 119.510 119.510 120.121 -0.611 RESID 28 (A): HA 4.263 4.263 4.121 0.142 RESID 28 (A): C 178.218 178.218 179.967 -1.749 RESID 28 (A): CA 55.320 55.320 54.882 0.438 RESID 28 (A): CB 18.120 18.120 18.166 -0.046 RESID 28 (A): H 8.546 8.546 8.374 0.172 RESID 29 (E): N 118.210 118.210 118.189 0.021 RESID 29 (E): HA 4.081 4.081 4.118 -0.037 RESID 29 (E): C 179.929 179.929 179.329 0.600 RESID 29 (E): CA 59.300 59.300 58.996 0.304 RESID 29 (E): CB 30.076 30.076 29.513 0.563 RESID 29 (E): H 7.719 7.719 7.692 0.027 RESID 30 (R): N 121.350 121.350 120.478 0.872 RESID 30 (R): HA 3.959 3.959 3.981 -0.022 RESID 30 (R): C 177.538 177.538 178.983 -1.445 RESID 30 (R): CA 60.645 60.645 59.832 0.813 RESID 30 (R): CB 31.000 31.000 30.067 0.933 RESID 30 (R): H 8.410 8.410 8.654 -0.244 RESID 31 (Q): N 117.670 117.670 118.918 -1.248 RESID 31 (Q): HA 3.952 3.952 4.057 -0.105 RESID 31 (Q): C 178.220 178.220 178.905 -0.685 RESID 31 (Q): CA 58.955 58.955 59.239 -0.284 RESID 31 (Q): CB 28.630 28.630 28.642 -0.012 RESID 31 (Q): H 8.742 8.742 8.457 0.285 RESID 32 (Q): N 117.910 117.910 118.932 -1.022 RESID 32 (Q): HA 3.987 3.987 4.164 -0.177 RESID 32 (Q): C 177.712 177.712 178.761 -1.049 RESID 32 (Q): CA 58.330 58.330 58.514 -0.183 RESID 32 (Q): CB 28.320 28.320 28.506 -0.186 RESID 32 (Q): H 7.732 7.732 7.634 0.098 RESID 33 (L): N 119.680 119.680 121.354 -1.674 RESID 33 (L): HA 4.404 4.404 4.037 0.367 RESID 33 (L): C 178.876 178.876 177.957 0.919 RESID 33 (L): CA 58.050 58.050 57.360 0.690 RESID 33 (L): CB 41.800 41.800 41.399 0.401 RESID 33 (L): H 7.846 7.846 8.641 -0.795 RESID 34 (A): N 121.660 121.660 122.254 -0.594 RESID 34 (A): HA 3.741 3.741 3.939 -0.198 RESID 34 (A): C 180.025 180.025 179.153 0.872 RESID 34 (A): CA 55.670 55.670 55.406 0.264 RESID 34 (A): CB 18.940 18.940 18.096 0.844 RESID 34 (A): H 8.308 8.308 8.649 -0.341 RESID 35 (Y): N 120.860 120.860 119.661 1.199 RESID 35 (Y): HA 3.758 3.758 3.696 0.062 RESID 35 (Y): C 176.384 176.384 177.102 -0.718 RESID 35 (Y): CA 62.020 62.020 61.120 0.900 RESID 35 (Y): CB 38.460 38.460 38.087 0.373 RESID 35 (Y): H 8.457 8.457 8.156 0.301 RESID 36 (D): N 120.570 120.570 119.345 1.225 RESID 36 (D): HA 4.235 4.235 3.981 0.254 RESID 36 (D): C 180.544 180.544 178.582 1.962 RESID 36 (D): CA 57.940 57.940 57.294 0.646 RESID 36 (D): CB 40.470 40.470 40.812 -0.342 RESID 36 (D): H 9.072 9.072 8.234 0.838 RESID 37 (L): N 123.000 123.000 121.261 1.739 RESID 37 (L): HA 4.146 4.146 4.085 0.061 RESID 37 (L): C 178.743 178.743 178.353 0.390 RESID 37 (L): CA 58.614 58.614 58.440 0.174 RESID 37 (L): CB 42.810 42.810 41.916 0.894 RESID 37 (L): H 9.068 9.068 8.325 0.743 RESID 38 (S): N 116.650 116.650 115.162 1.488 RESID 38 (S): HA 3.680 3.680 4.119 -0.439 RESID 38 (S): C 174.113 174.113 176.595 -2.482 RESID 38 (S): CA 59.430 59.430 62.735 -3.305 RESID 38 (S): CB 63.559 63.559 62.806 0.753 RESID 38 (S): H 7.824 7.824 7.954 -0.130 RESID 39 (I): N 121.198 121.198 121.969 -0.771 RESID 39 (I): HA 3.405 3.405 3.578 -0.173 RESID 39 (I): C 176.113 176.113 177.691 -1.578 RESID 39 (I): CA 62.360 62.360 63.193 -0.833 RESID 39 (I): CB 35.348 35.348 36.542 -1.194 RESID 39 (I): H 8.313 8.313 8.149 0.164 RESID 40 (S): N 115.537 115.537 115.824 -0.287 RESID 40 (S): HA 4.534 4.534 4.067 0.467 RESID 40 (S): C 174.881 174.881 176.121 -1.240 RESID 40 (S): CA 62.520 62.520 62.166 0.353 RESID 40 (S): CB 62.670 62.670 62.811 -0.141 RESID 40 (S): H 7.961 7.961 8.319 -0.358 RESID 41 (A): N 123.360 123.360 123.440 -0.080 RESID 41 (A): HA 3.592 3.592 3.912 -0.320 RESID 41 (A): C 178.822 178.822 180.071 -1.249 RESID 41 (A): CA 54.122 54.122 54.633 -0.511 RESID 41 (A): CB 18.390 18.390 18.448 -0.058 RESID 41 (A): H 7.878 7.878 7.840 0.038 RESID 42 (L): N 115.790 115.790 120.274 -4.484 RESID 42 (L): HA 3.576 3.576 4.088 -0.512 RESID 42 (L): C 179.683 179.683 177.466 2.217 RESID 42 (L): CA 58.731 58.731 57.739 0.992 RESID 42 (L): CB 42.210 42.210 42.446 -0.235 RESID 42 (L): H 7.737 7.737 8.218 -0.481 RESID 43 (L): N 113.670 113.670 109.465 4.205 RESID 43 (L): HA 4.007 4.007 5.067 -1.060 RESID 43 (L): C 177.279 177.279 176.995 0.284 RESID 43 (L): CA 54.930 54.930 53.153 1.778 RESID 43 (L): CB 40.820 40.820 40.900 -0.080 RESID 43 (L): H 7.798 7.798 7.562 0.236 RESID 44 (G): N 108.270 108.270 109.112 -0.842 RESID 44 (G): C 177.020 177.020 174.322 2.698 RESID 44 (G): CA 46.890 46.890 45.128 1.762 RESID 44 (G): H 7.984 7.984 7.712 0.272 RESID 45 (D): N 128.400 128.400 124.034 4.366 RESID 45 (D): HA 4.559 4.559 4.582 -0.023 RESID 45 (D): C 177.183 177.183 177.450 -0.267 RESID 45 (D): CA 55.450 55.450 57.933 -2.483 RESID 45 (D): CB 39.790 39.790 41.459 -1.669 RESID 45 (D): H 9.073 9.073 9.492 -0.419 RESID 46 (K): N 117.230 117.230 114.296 2.934 RESID 46 (K): HA 4.945 4.945 4.610 0.335 RESID 46 (K): C 176.544 176.544 176.070 0.474 RESID 46 (K): CA 55.610 55.610 55.217 0.393 RESID 46 (K): CB 33.960 33.960 32.786 1.174 RESID 46 (K): H 8.987 8.987 8.219 0.768 RESID 47 (I): N 121.540 121.540 121.851 -0.311 RESID 47 (I): HA 4.097 4.097 3.797 0.300 RESID 47 (I): C 174.082 174.082 176.125 -2.043 RESID 47 (I): CA 61.080 61.080 61.962 -0.882 RESID 47 (I): CB 37.008 37.008 37.944 -0.937 RESID 47 (I): H 6.840 6.840 7.591 -0.751 RESID 48 (Y): N 123.820 123.820 119.799 4.021 RESID 48 (Y): HA 4.309 4.309 4.277 0.032 RESID 48 (Y): C 173.249 173.249 174.480 -1.231 RESID 48 (Y): CA 57.350 57.350 58.192 -0.842 RESID 48 (Y): CB 39.230 39.230 39.080 0.150 RESID 48 (Y): H 8.511 8.511 7.533 0.978 RESID 49 (N): N 116.100 116.100 118.439 -2.339 RESID 49 (N): HA 4.451 4.451 4.206 0.245 RESID 49 (N): C 175.429 175.429 176.217 -0.788 RESID 49 (N): CA 53.077 53.077 54.246 -1.169 RESID 49 (N): CB 39.916 39.916 38.325 1.591 RESID 49 (N): H 6.906 6.906 7.182 -0.276 RESID 50 (F): N 124.360 124.360 111.780 12.580 RESID 50 (F): HA 5.011 5.011 4.020 0.991 RESID 50 (F): C 176.190 176.190 177.267 -1.077 RESID 50 (F): CA 55.863 55.863 59.828 -3.965 RESID 50 (F): CB 38.482 38.482 36.546 1.936 RESID 50 (F): H 8.980 8.980 7.983 0.997 RESID 51 (G): N 109.740 109.740 106.477 3.263 RESID 51 (G): C 175.758 175.758 175.570 0.188 RESID 51 (G): CA 48.300 48.300 47.402 0.898 RESID 51 (G): H 8.658 8.658 8.368 0.290 RESID 52 (E): N 120.700 120.700 121.770 -1.070 RESID 52 (E): HA 4.082 4.082 4.144 -0.062 RESID 52 (E): C 178.240 178.240 179.282 -1.042 RESID 52 (E): CA 59.210 59.210 59.599 -0.389 RESID 52 (E): CB 29.739 29.739 29.329 0.410 RESID 52 (E): H 8.321 8.321 8.594 -0.273 RESID 53 (L): N 119.400 119.400 121.977 -2.577 RESID 53 (L): HA 4.158 4.158 4.187 -0.029 RESID 53 (L): C 178.344 178.344 178.761 -0.417 RESID 53 (L): CA 57.790 57.790 57.945 -0.155 RESID 53 (L): CB 42.840 42.840 41.955 0.885 RESID 53 (L): H 7.694 7.694 8.069 -0.375 RESID 54 (L): N 114.230 114.230 118.026 -3.796 RESID 54 (L): HA 3.923 3.923 4.183 -0.260 RESID 54 (L): C 178.643 178.643 177.142 1.501 RESID 54 (L): CA 57.730 57.730 56.551 1.179 RESID 54 (L): CB 41.850 41.850 41.875 -0.025 RESID 54 (L): H 8.369 8.369 8.374 -0.005 RESID 55 (H): N 113.420 113.420 114.956 -1.536 RESID 55 (H): HA 4.707 4.707 4.781 -0.074 RESID 55 (H): C 173.981 173.981 174.514 -0.533 RESID 55 (H): CA 55.520 55.520 55.506 0.014 RESID 55 (H): CB 29.280 29.280 30.833 -1.553 RESID 55 (H): H 7.569 7.569 7.558 0.011 RESID 56 (H): N 126.050 126.050 122.956 3.094 RESID 56 (H): HA 4.481 4.481 4.707 -0.226 RESID 56 (H): C 176.705 176.705 174.432 2.273 RESID 56 (H): CA 57.350 57.350 55.535 1.815 RESID 56 (H): CB 31.720 31.720 30.827 0.893 RESID 56 (H): H 8.068 8.068 8.207 -0.139 RESID 57 (P): HA 4.377 4.377 4.487 -0.110 RESID 57 (P): C 179.790 179.790 174.971 4.819 RESID 57 (P): CA 65.440 65.440 63.760 1.680 RESID 57 (P): CB 32.430 32.430 30.032 2.398 RESID 58 (I): N 124.900 124.900 118.029 6.871 RESID 58 (I): HA 4.270 4.270 4.263 0.007 RESID 58 (I): C 177.782 177.782 175.591 2.191 RESID 58 (I): CA 62.530 62.530 60.668 1.862 RESID 58 (I): CB 38.270 38.270 40.993 -2.723 RESID 58 (I): H 11.871 11.871 8.320 3.551 RESID 59 (M): N 120.230 120.230 120.331 -0.101 RESID 59 (M): HA 4.431 4.431 4.140 0.291 RESID 59 (M): C 178.757 178.757 177.741 1.016 RESID 59 (M): CA 55.720 55.720 59.712 -3.992 RESID 59 (M): CB 30.980 30.980 32.160 -1.181 RESID 59 (M): H 8.152 8.152 7.700 0.452 RESID 60 (E): N 119.080 119.080 118.571 0.509 RESID 60 (E): HA 4.008 4.008 3.939 0.069 RESID 60 (E): C 178.242 178.242 178.506 -0.264 RESID 60 (E): CA 58.520 58.520 59.199 -0.679 RESID 60 (E): CB 29.547 29.547 28.774 0.773 RESID 60 (E): H 7.889 7.889 8.766 -0.877 RESID 61 (T): N 106.740 106.740 111.059 -4.319 RESID 61 (T): HA 4.120 4.120 4.147 -0.027 RESID 61 (T): C 176.056 176.056 176.040 0.016 RESID 61 (T): CA 64.520 64.520 64.728 -0.208 RESID 61 (T): CB 69.420 69.420 69.220 0.200 RESID 61 (T): H 7.558 7.558 7.785 -0.227 RESID 62 (I): N 113.140 113.140 114.296 -1.156 RESID 62 (I): HA 4.587 4.587 4.566 0.021 RESID 62 (I): C 176.843 176.843 177.142 -0.299 RESID 62 (I): CA 61.790 61.790 61.891 -0.101 RESID 62 (I): CB 40.370 40.370 40.053 0.317 RESID 62 (I): H 7.235 7.235 7.649 -0.414 RESID 63 (V): N 122.110 122.110 119.886 2.224 RESID 63 (V): HA 3.346 3.346 3.484 -0.138 RESID 63 (V): C 175.165 175.165 177.289 -2.124 RESID 63 (V): CA 64.440 64.440 66.155 -1.715 RESID 63 (V): CB 31.199 31.199 31.167 0.032 RESID 63 (V): H 7.436 7.436 8.203 -0.767 RESID 64 (N): N 116.810 116.810 117.230 -0.420 RESID 64 (N): HA 4.781 4.781 4.425 0.356 RESID 64 (N): C 174.101 174.101 176.241 -2.140 RESID 64 (N): CA 52.900 52.900 55.143 -2.243 RESID 64 (N): CB 38.779 38.779 38.215 0.563 RESID 64 (N): H 8.352 8.352 7.739 0.613 RESID 65 (D): N 120.930 120.930 118.729 2.201 RESID 65 (D): HA 4.880 4.880 4.607 0.273 RESID 65 (D): C 177.534 177.534 176.779 0.755 RESID 65 (D): CA 53.170 53.170 54.119 -0.949 RESID 65 (D): CB 43.100 43.100 41.208 1.892 RESID 65 (D): H 7.453 7.453 7.449 0.004 RESID 66 (S): HA 4.356 4.356 3.932 0.424 RESID 66 (S): C 176.310 176.310 174.809 1.501 RESID 66 (S): CA 61.350 61.350 60.008 1.343 RESID 66 (S): CB 63.120 63.120 61.614 1.506 RESID 66 (S): H 7.010 7.010 8.370 -1.360 RESID 67 (N): N 120.050 120.050 120.198 -0.148 RESID 67 (N): HA 4.605 4.605 4.426 0.179 RESID 67 (N): C 176.107 176.107 175.197 0.910 RESID 67 (N): CA 55.570 55.570 55.641 -0.071 RESID 67 (N): CB 38.600 38.600 38.534 0.066 RESID 67 (N): H 9.014 9.014 8.153 0.861 RESID 68 (Y): N 114.840 114.840 113.844 0.996 RESID 68 (Y): HA 4.519 4.519 4.179 0.340 RESID 68 (Y): C 175.709 175.709 175.471 0.238 RESID 68 (Y): CA 57.610 57.610 55.602 2.008 RESID 68 (Y): CB 39.750 39.750 37.750 2.000 RESID 68 (Y): H 8.276 8.276 7.682 0.594 RESID 69 (D): N 122.810 122.810 122.822 -0.012 RESID 69 (D): HA 4.452 4.452 4.349 0.103 RESID 69 (D): C 178.371 178.371 177.640 0.731 RESID 69 (D): CA 58.630 58.630 58.511 0.119 RESID 69 (D): CB 40.630 40.630 40.950 -0.320 RESID 69 (D): H 7.806 7.806 8.118 -0.312 RESID 70 (W): N 117.270 117.270 119.297 -2.027 RESID 70 (W): HA 4.164 4.164 4.474 -0.310 RESID 70 (W): C 176.090 176.090 177.808 -1.718 RESID 70 (W): CA 58.530 58.530 59.019 -0.489 RESID 70 (W): CB 27.550 27.550 28.545 -0.995 RESID 70 (W): H 8.172 8.172 7.879 0.293 RESID 71 (L): N 125.263 125.263 122.260 3.003 RESID 71 (L): HA 3.240 3.240 3.929 -0.689 RESID 71 (L): C 178.306 178.306 178.094 0.212 RESID 71 (L): CA 57.610 57.610 57.023 0.587 RESID 71 (L): CB 41.190 41.190 40.331 0.859 RESID 71 (L): H 6.251 6.251 6.814 -0.563 RESID 72 (F): N 117.630 117.630 119.758 -2.128 RESID 72 (F): HA 3.813 3.813 3.954 -0.141 RESID 72 (F): C 178.797 178.797 177.260 1.537 RESID 72 (F): CA 62.571 62.571 61.894 0.677 RESID 72 (F): CB 38.810 38.810 39.031 -0.220 RESID 72 (F): H 6.996 6.996 8.568 -1.572 RESID 73 (Q): N 117.950 117.950 118.638 -0.688 RESID 73 (Q): HA 4.066 4.066 3.858 0.208 RESID 73 (Q): C 179.341 179.341 178.361 0.980 RESID 73 (Q): CA 59.090 59.090 59.066 0.024 RESID 73 (Q): CB 28.250 28.250 28.773 -0.523 RESID 73 (Q): H 8.415 8.415 8.459 -0.044 RESID 74 (L): N 122.275 122.275 122.189 0.086 RESID 74 (L): HA 4.070 4.070 3.922 0.148 RESID 74 (L): C 177.889 177.889 178.499 -0.610 RESID 74 (L): CA 58.570 58.570 58.084 0.486 RESID 74 (L): CB 42.180 42.180 42.051 0.129 RESID 74 (L): H 8.365 8.365 8.272 0.093 RESID 75 (L): N 118.123 118.123 118.839 -0.716 RESID 75 (L): HA 3.727 3.727 3.457 0.270 RESID 75 (L): C 180.172 180.172 178.944 1.228 RESID 75 (L): CA 58.453 58.453 58.136 0.317 RESID 75 (L): CB 42.340 42.340 41.164 1.176 RESID 75 (L): H 8.210 8.210 8.622 -0.412 RESID 76 (N): N 117.960 117.960 117.619 0.341 RESID 76 (N): HA 4.375 4.375 4.132 0.243 RESID 76 (N): C 176.582 176.582 177.189 -0.607 RESID 76 (N): CA 56.960 56.960 56.000 0.960 RESID 76 (N): CB 38.950 38.950 37.949 1.001 RESID 76 (N): H 8.363 8.363 8.183 0.180 RESID 77 (A): N 121.740 121.740 122.018 -0.278 RESID 77 (A): HA 4.167 4.167 4.039 0.128 RESID 77 (A): C 179.988 179.988 179.998 -0.010 RESID 77 (A): CA 55.560 55.560 54.840 0.720 RESID 77 (A): CB 17.330 17.330 18.434 -1.104 RESID 77 (A): H 8.385 8.385 8.203 0.182 RESID 78 (L): N 116.550 116.550 117.620 -1.070 RESID 78 (L): HA 3.653 3.653 3.985 -0.332 RESID 78 (L): C 177.576 177.576 178.945 -1.369 RESID 78 (L): CA 58.984 58.984 57.777 1.207 RESID 78 (L): CB 42.010 42.010 41.443 0.567 RESID 78 (L): H 7.965 7.965 8.066 -0.101 RESID 79 (T): N 113.220 113.220 113.807 -0.587 RESID 79 (T): HA 3.807 3.807 4.259 -0.452 RESID 79 (T): C 176.163 176.163 175.949 0.214 RESID 79 (T): CA 66.980 66.980 66.088 0.892 RESID 79 (T): CB 69.240 69.240 69.158 0.082 RESID 79 (T): H 7.565 7.565 7.901 -0.336 RESID 80 (V): N 110.800 110.800 113.573 -2.773 RESID 80 (V): HA 4.509 4.509 4.472 0.037 RESID 80 (V): C 176.751 176.751 175.919 0.832 RESID 80 (V): CA 60.890 60.890 61.205 -0.315 RESID 80 (V): CB 32.005 32.005 32.648 -0.643 RESID 80 (V): H 7.792 7.792 7.281 0.511 RESID 81 (G): N 112.910 112.910 110.278 2.632 RESID 81 (G): C 173.874 173.874 174.098 -0.224 RESID 81 (G): CA 47.280 47.280 45.960 1.320 RESID 81 (G): H 7.506 7.506 7.650 -0.144 RESID 82 (D): N 119.112 119.112 120.876 -1.764 RESID 82 (D): HA 4.840 4.840 4.729 0.111 RESID 82 (D): C 175.706 175.706 176.225 -0.519 RESID 82 (D): CA 51.920 51.920 51.717 0.203 RESID 82 (D): CB 39.950 39.950 39.696 0.254 RESID 82 (D): H 8.254 8.254 8.073 0.181 RESID 83 (F): N 123.870 123.870 123.085 0.785 RESID 83 (F): HA 3.828 3.828 4.199 -0.371 RESID 83 (F): C 177.950 177.950 176.904 1.046 RESID 83 (F): CA 62.570 62.570 60.764 1.806 RESID 83 (F): CB 39.120 39.120 38.256 0.864 RESID 83 (F): H 8.025 8.025 7.853 0.172 RESID 84 (D): N 119.583 119.583 120.786 -1.203 RESID 84 (D): HA 4.522 4.522 4.451 0.071 RESID 84 (D): C 179.005 179.005 178.633 0.372 RESID 84 (D): CA 57.660 57.660 57.384 0.276 RESID 84 (D): CB 40.560 40.560 40.730 -0.170 RESID 84 (D): H 8.464 8.464 7.484 0.980 RESID 85 (K): N 122.200 122.200 119.870 2.330 RESID 85 (K): HA 4.092 4.092 4.042 0.050 RESID 85 (K): C 178.580 178.580 178.942 -0.362 RESID 85 (K): CA 58.250 58.250 58.923 -0.673 RESID 85 (K): CB 32.310 32.310 32.197 0.113 RESID 85 (K): H 8.009 8.009 8.318 -0.309 RESID 86 (F): N 118.590 118.590 120.991 -2.401 RESID 86 (F): HA 3.836 3.836 4.064 -0.228 RESID 86 (F): C 175.649 175.649 176.713 -1.064 RESID 86 (F): CA 62.410 62.410 61.655 0.755 RESID 86 (F): CB 40.080 40.080 38.832 1.248 RESID 86 (F): H 8.331 8.331 8.777 -0.446 RESID 87 (D): N 117.790 117.790 118.917 -1.127 RESID 87 (D): HA 4.198 4.198 3.955 0.243 RESID 87 (D): C 178.542 178.542 178.520 0.022 RESID 87 (D): CA 57.840 57.840 57.503 0.337 RESID 87 (D): CB 41.890 41.890 40.583 1.307 RESID 87 (D): H 8.560 8.560 8.655 -0.095 RESID 88 (S): N 112.940 112.940 115.875 -2.935 RESID 88 (S): HA 4.153 4.153 4.210 -0.057 RESID 88 (S): C 176.823 176.823 176.006 0.817 RESID 88 (S): CA 61.590 61.590 61.931 -0.341 RESID 88 (S): CB 63.085 63.085 63.327 -0.242 RESID 88 (S): H 7.757 7.757 7.915 -0.158 RESID 89 (L): N 121.710 121.710 119.941 1.769 RESID 89 (L): HA 4.168 4.168 4.177 -0.009 RESID 89 (L): C 180.006 180.006 178.250 1.756 RESID 89 (L): CA 57.830 57.830 57.448 0.382 RESID 89 (L): CB 43.380 43.380 42.315 1.065 RESID 89 (L): H 8.173 8.173 7.517 0.656 RESID 90 (I): N 119.830 119.830 120.500 -0.670 RESID 90 (I): HA 3.545 3.545 3.483 0.062 RESID 90 (I): C 177.083 177.083 178.433 -1.350 RESID 90 (I): CA 62.910 62.910 64.642 -1.732 RESID 90 (I): CB 36.080 36.080 36.443 -0.363 RESID 90 (I): H 8.424 8.424 8.414 0.010 RESID 91 (K): N 117.980 117.980 117.780 0.200 RESID 91 (K): HA 3.901 3.901 3.953 -0.052 RESID 91 (K): C 178.803 178.803 178.050 0.753 RESID 91 (K): CA 59.510 59.510 59.174 0.336 RESID 91 (K): CB 32.760 32.760 32.275 0.485 RESID 91 (K): H 7.569 7.569 8.114 -0.545 RESID 92 (V): N 115.450 115.450 118.291 -2.841 RESID 92 (V): HA 3.928 3.928 3.942 -0.014 RESID 92 (V): C 177.767 177.767 177.574 0.193 RESID 92 (V): CA 64.550 64.550 65.210 -0.660 RESID 92 (V): CB 32.790 32.790 32.793 -0.003 RESID 92 (V): H 7.432 7.432 7.606 -0.174 RESID 93 (Q): N 117.250 117.250 119.516 -2.266 RESID 93 (Q): HA 3.997 3.997 3.932 0.065 RESID 93 (Q): C 178.756 178.756 178.899 -0.143 RESID 93 (Q): CA 57.560 57.560 58.077 -0.517 RESID 93 (Q): CB 28.670 28.670 28.568 0.102 RESID 93 (Q): H 8.127 8.127 8.449 -0.322 RESID 94 (I): N 118.013 118.013 119.540 -1.527 RESID 94 (I): HA 3.640 3.640 3.751 -0.111 RESID 94 (I): C 176.252 176.252 178.858 -2.606 RESID 94 (I): CA 64.980 64.980 64.909 0.071 RESID 94 (I): CB 37.130 37.130 37.577 -0.447 RESID 94 (I): H 8.390 8.390 7.748 0.642 RESID 95 (S): N 112.220 112.220 116.063 -3.843 RESID 95 (S): HA 4.158 4.158 4.180 -0.022 RESID 95 (S): C 174.893 174.893 175.776 -0.883 RESID 95 (S): CA 59.890 59.890 60.947 -1.057 RESID 95 (S): CB 63.170 63.170 62.937 0.233 RESID 95 (S): H 7.227 7.227 8.293 -1.066 RESID 96 (K): N 119.000 119.000 118.420 0.580 RESID 96 (K): HA 4.325 4.325 4.199 0.126 RESID 96 (K): C 175.903 175.903 176.007 -0.104 RESID 96 (K): CA 56.600 56.600 56.979 -0.379 RESID 96 (K): CB 33.940 33.940 33.171 0.769 RESID 96 (K): H 7.250 7.250 7.473 -0.223 RESID 97 (I): N 120.530 120.530 120.890 -0.360 RESID 97 (I): HA 4.599 4.599 4.561 0.038 RESID 97 (I): C 173.784 173.784 174.137 -0.353 RESID 97 (I): CA 57.412 57.412 57.894 -0.482 RESID 97 (I): CB 37.560 37.560 40.123 -2.563 RESID 97 (I): H 7.713 7.713 7.460 0.253 RESID 98 (P): HA 4.293 4.293 4.288 0.005 RESID 98 (P): C 178.885 178.885 178.242 0.643 RESID 98 (P): CA 66.320 66.320 65.807 0.513 RESID 98 (P): CB 32.270 32.270 32.109 0.161 RESID 99 (I): N 115.600 115.600 118.788 -3.188 RESID 99 (I): HA 4.292 4.292 3.924 0.368 RESID 99 (I): C 177.025 177.025 177.556 -0.531 RESID 99 (I): CA 63.780 63.780 64.438 -0.658 RESID 99 (I): CB 38.080 38.080 38.052 0.028 RESID 99 (I): H 8.552 8.552 7.964 0.588 RESID 100 (L): N 119.430 119.430 119.539 -0.109 RESID 100 (L): HA 4.223 4.223 4.090 0.133 RESID 100 (L): C 178.223 178.223 178.708 -0.485 RESID 100 (L): CA 57.110 57.110 57.283 -0.173 RESID 100 (L): CB 42.220 42.220 41.551 0.669 RESID 100 (L): H 7.404 7.404 7.548 -0.144 RESID 101 (A): N 121.390 121.390 119.615 1.775 RESID 101 (A): HA 3.917 3.917 4.005 -0.088 RESID 101 (A): C 181.827 181.827 180.457 1.370 RESID 101 (A): CA 55.410 55.410 54.695 0.715 RESID 101 (A): CB 17.950 17.950 18.420 -0.470 RESID 101 (A): H 7.839 7.839 8.017 -0.178 RESID 102 (Q): N 115.470 115.470 116.794 -1.324 RESID 102 (Q): HA 4.077 4.077 4.033 0.044 RESID 102 (Q): C 176.572 176.572 176.858 -0.286 RESID 102 (Q): CA 57.580 57.580 58.000 -0.420 RESID 102 (Q): CB 28.630 28.630 29.054 -0.424 RESID 102 (Q): H 8.276 8.276 7.783 0.493 RESID 103 (H): N 115.980 115.980 114.667 1.313 RESID 103 (H): HA 5.124 5.124 4.969 0.155 RESID 103 (H): C 175.326 175.326 175.044 0.282 RESID 103 (H): CA 56.350 56.350 54.963 1.387 RESID 103 (H): CB 30.990 30.990 29.269 1.721 RESID 103 (H): H 7.450 7.450 7.653 -0.203 RESID 104 (E): N 122.920 122.920 122.082 0.838 RESID 104 (E): HA 3.813 3.813 3.992 -0.179 RESID 104 (E): C 177.960 177.960 178.130 -0.170 RESID 104 (E): CA 61.510 61.510 61.128 0.382 RESID 104 (E): CB 29.500 29.500 29.651 -0.150 RESID 104 (E): H 7.332 7.332 7.618 -0.286 RESID 105 (S): N 113.180 113.180 115.325 -2.145 RESID 105 (S): HA 4.234 4.234 4.294 -0.060 RESID 105 (S): C 177.512 177.512 176.685 0.827 RESID 105 (S): CA 62.100 62.100 60.911 1.189 RESID 105 (S): CB 62.100 62.100 62.887 -0.787 RESID 105 (S): H 8.931 8.931 8.600 0.331 RESID 106 (F): N 123.770 123.770 123.764 0.006 RESID 106 (F): HA 4.427 4.427 4.453 -0.026 RESID 106 (F): C 178.007 178.007 177.087 0.920 RESID 106 (F): CA 61.390 61.390 60.931 0.459 RESID 106 (F): CB 39.130 39.130 39.428 -0.298 RESID 106 (F): H 8.040 8.040 7.522 0.518 RESID 107 (L): N 121.397 121.397 121.047 0.350 RESID 107 (L): HA 4.006 4.006 3.911 0.095 RESID 107 (L): C 178.165 178.165 178.997 -0.832 RESID 107 (L): CA 58.280 58.280 57.867 0.412 RESID 107 (L): CB 42.169 42.169 41.508 0.661 RESID 107 (L): H 8.481 8.481 8.980 -0.499 RESID 108 (R): N 117.450 117.450 119.770 -2.320 RESID 108 (R): HA 4.139 4.139 3.906 0.233 RESID 108 (R): C 178.343 178.343 178.180 0.163 RESID 108 (R): CA 59.580 59.580 60.120 -0.540 RESID 108 (R): CB 29.170 29.170 30.179 -1.009 RESID 108 (R): H 8.480 8.480 8.331 0.149 RESID 109 (Q): N 119.098 119.098 118.257 0.841 RESID 109 (Q): HA 4.075 4.075 3.975 0.100 RESID 109 (Q): CA 59.295 59.295 58.769 0.526 RESID 109 (Q): CB 29.508 29.508 28.511 0.997 RESID 109 (Q): H 7.886 7.886 7.947 -0.061 RESID 110 (K): N 121.110 121.110 121.442 -0.332 RESID 110 (K): HA 3.988 3.988 3.890 0.098 RESID 110 (K): C 178.368 178.368 178.678 -0.310 RESID 110 (K): CA 61.550 61.550 58.873 2.677 RESID 110 (K): CB 30.260 30.260 31.720 -1.460 RESID 110 (K): H 8.356 8.356 7.908 0.448 RESID 111 (I): N 116.870 116.870 119.308 -2.438 RESID 111 (I): HA 3.898 3.898 3.756 0.142 RESID 111 (I): C 178.036 178.036 177.148 0.888 RESID 111 (I): CA 65.101 65.101 64.456 0.645 RESID 111 (I): CB 36.915 36.915 37.605 -0.690 RESID 111 (I): H 7.848 7.848 7.921 -0.073 RESID 112 (C): N 123.990 123.990 118.660 5.330 RESID 112 (C): HA 4.081 4.081 4.079 0.002 RESID 112 (C): C 176.276 176.276 176.776 -0.500 RESID 112 (C): CA 65.400 65.400 63.718 1.682 RESID 112 (C): CB 27.370 27.370 27.677 -0.306 RESID 112 (C): H 7.473 7.473 7.529 -0.056 RESID 113 (L): N 120.218 120.218 121.254 -1.036 RESID 113 (L): HA 3.843 3.843 3.804 0.039 RESID 113 (L): C 178.584 178.584 179.063 -0.479 RESID 113 (L): CA 58.520 58.520 58.417 0.103 RESID 113 (L): CB 42.550 42.550 41.559 0.991 RESID 113 (L): H 8.443 8.443 8.587 -0.144 RESID 114 (M): N 116.910 116.910 116.995 -0.085 RESID 114 (M): HA 3.952 3.952 4.403 -0.451 RESID 114 (M): C 178.724 178.724 177.906 0.818 RESID 114 (M): CA 60.070 60.070 58.041 2.029 RESID 114 (M): CB 32.910 32.910 31.890 1.020 RESID 114 (M): H 8.840 8.840 8.203 0.637 RESID 115 (T): N 115.670 115.670 118.574 -2.904 RESID 115 (T): HA 4.083 4.083 4.055 0.028 RESID 115 (T): C 177.434 177.434 176.668 0.766 RESID 115 (T): CA 66.740 66.740 68.041 -1.301 RESID 115 (T): CB 68.630 68.630 68.388 0.242 RESID 115 (T): H 8.095 8.095 8.300 -0.205 RESID 116 (L): N 125.420 125.420 123.598 1.822 RESID 116 (L): HA 3.855 3.855 4.023 -0.168 RESID 116 (L): C 176.903 176.903 177.798 -0.895 RESID 116 (L): CA 58.936 58.936 58.029 0.907 RESID 116 (L): CB 41.676 41.676 41.200 0.475 RESID 116 (L): H 8.164 8.164 7.870 0.294 RESID 117 (I): N 114.740 114.740 119.793 -5.053 RESID 117 (I): HA 3.619 3.619 3.458 0.161 RESID 117 (I): C 177.806 177.806 177.804 0.002 RESID 117 (I): CA 64.590 64.590 65.640 -1.050 RESID 117 (I): CB 36.360 36.360 37.452 -1.092 RESID 117 (I): H 8.032 8.032 7.550 0.482 RESID 118 (E): N 121.200 121.200 120.006 1.194 RESID 118 (E): HA 4.200 4.200 4.037 0.163 RESID 118 (E): C 178.314 178.314 178.788 -0.474 RESID 118 (E): CA 59.980 59.980 59.904 0.076 RESID 118 (E): CB 29.380 29.380 29.205 0.175 RESID 118 (E): H 8.176 8.176 8.644 -0.468 RESID 119 (T): N 114.460 114.460 117.249 -2.789 RESID 119 (T): HA 3.917 3.917 3.954 -0.037 RESID 119 (T): C 175.551 175.551 177.035 -1.484 RESID 119 (T): CA 67.470 67.470 67.033 0.437 RESID 119 (T): CB 69.110 69.110 68.791 0.319 RESID 119 (T): H 8.008 8.008 7.968 0.040 RESID 120 (V): N 118.050 118.050 121.537 -3.487 RESID 120 (V): HA 3.620 3.620 3.601 0.019 RESID 120 (V): C 178.213 178.213 177.832 0.381 RESID 120 (V): CA 66.020 66.020 66.413 -0.393 RESID 120 (V): CB 31.830 31.830 31.599 0.232 RESID 120 (V): H 7.800 7.800 8.241 -0.441 RESID 121 (F): N 118.360 118.360 121.611 -3.251 RESID 121 (F): HA 4.220 4.220 4.185 0.035 RESID 121 (F): C 178.739 178.739 177.856 0.883 RESID 121 (F): CA 61.540 61.540 61.564 -0.024 RESID 121 (F): CB 40.130 40.130 39.166 0.964 RESID 121 (F): H 8.370 8.370 8.397 -0.027 RESID 122 (V): N 118.710 118.710 117.368 1.342 RESID 122 (V): HA 3.625 3.625 3.588 0.037 RESID 122 (V): C 178.247 178.247 177.024 1.223 RESID 122 (V): CA 65.850 65.850 65.340 0.510 RESID 122 (V): CB 31.881 31.881 31.860 0.021 RESID 122 (V): H 8.959 8.959 8.390 0.569 RESID 123 (K): N 115.960 115.960 117.740 -1.780 RESID 123 (K): HA 4.316 4.316 4.219 0.097 RESID 123 (K): C 176.148 176.148 175.820 0.328 RESID 123 (K): CA 56.530 56.530 56.053 0.476 RESID 123 (K): CB 32.030 32.030 32.095 -0.065 RESID 123 (K): H 7.688 7.688 7.933 -0.245 RESID 124 (N): N 117.440 117.440 117.128 0.312 RESID 124 (N): HA 4.344 4.344 4.347 -0.003 RESID 124 (N): C 174.205 174.205 174.834 -0.629 RESID 124 (N): CA 53.920 53.920 53.828 0.092 RESID 124 (N): CB 37.070 37.070 36.916 0.154 RESID 124 (N): H 7.560 7.560 7.663 -0.103 RESID 125 (I): N 116.780 116.780 117.637 -0.857 RESID 125 (I): HA 4.110 4.110 4.039 0.071 RESID 125 (I): C 175.909 175.909 175.468 0.441 RESID 125 (I): CA 61.570 61.570 61.888 -0.318 RESID 125 (I): CB 39.970 39.970 38.498 1.472 RESID 125 (I): H 7.658 7.658 8.061 -0.403 RESID 126 (R): N 122.400 122.400 121.180 1.220 RESID 126 (R): HA 4.631 4.631 4.560 0.071 RESID 126 (R): C 175.296 175.296 175.605 -0.309 RESID 126 (R): CA 55.210 55.210 55.647 -0.437 RESID 126 (R): CB 31.217 31.217 31.728 -0.511 RESID 126 (R): H 8.658 8.658 8.465 0.193 RESID 127 (M): N 119.870 119.870 119.385 0.485 RESID 127 (M): HA 5.412 5.412 5.246 0.166 RESID 127 (M): C 174.169 174.169 173.951 0.218 RESID 127 (M): CA 55.130 55.130 54.533 0.597 RESID 127 (M): CB 35.300 35.300 35.709 -0.409 RESID 127 (M): H 7.487 7.487 7.695 -0.208 RESID 128 (L): N 124.940 124.940 124.264 0.676 RESID 128 (L): HA 4.890 4.890 5.004 -0.114 RESID 128 (L): C 174.857 174.857 174.880 -0.023 RESID 128 (L): CA 54.170 54.170 53.489 0.681 RESID 128 (L): CB 46.090 46.090 47.012 -0.922 RESID 128 (L): H 8.961 8.961 9.094 -0.133 RESID 129 (S): N 119.080 119.080 113.950 5.130 RESID 129 (S): HA 5.503 5.503 5.174 0.329 RESID 129 (S): C 176.225 176.225 175.547 0.678 RESID 129 (S): CA 56.630 56.630 57.247 -0.617 RESID 129 (S): CB 66.030 66.030 64.917 1.113 RESID 129 (S): H 9.512 9.512 8.329 1.183 RESID 130 (F): N 120.530 120.530 123.472 -2.942 RESID 130 (F): HA 4.440 4.440 4.131 0.309 RESID 130 (F): C 179.046 179.046 177.594 1.452 RESID 130 (F): CA 58.730 58.730 59.937 -1.206 RESID 130 (F): CB 36.520 36.520 38.186 -1.666 RESID 130 (F): H 8.712 8.712 9.193 -0.481 RESID 131 (E): N 121.180 121.180 120.161 1.019 RESID 131 (E): HA 4.025 4.025 3.861 0.164 RESID 131 (E): C 178.039 178.039 178.129 -0.090 RESID 131 (E): CA 59.870 59.870 60.093 -0.223 RESID 131 (E): CB 29.470 29.470 29.050 0.420 RESID 131 (E): H 8.961 8.961 8.687 0.274 RESID 132 (D): N 120.930 120.930 119.482 1.448 RESID 132 (D): HA 4.397 4.397 4.452 -0.055 RESID 132 (D): C 180.369 180.369 178.768 1.601 RESID 132 (D): CA 57.690 57.690 57.166 0.524 RESID 132 (D): CB 40.740 40.740 40.742 -0.002 RESID 132 (D): H 8.369 8.369 7.722 0.647 RESID 133 (I): N 120.360 120.360 119.426 0.934 RESID 133 (I): HA 3.509 3.509 3.594 -0.085 RESID 133 (I): C 178.895 178.895 178.167 0.728 RESID 133 (I): CA 66.280 66.280 65.642 0.638 RESID 133 (I): CB 37.530 37.530 37.705 -0.175 RESID 133 (I): H 8.062 8.062 7.840 0.222 RESID 134 (S): N 120.050 120.050 116.933 3.117 RESID 134 (S): HA 4.074 4.074 4.186 -0.112 RESID 134 (S): C 176.934 176.934 176.254 0.680 RESID 134 (S): CA 61.240 61.240 61.515 -0.275 RESID 134 (S): CB 63.400 63.400 62.978 0.422 RESID 134 (S): H 8.823 8.823 8.480 0.343 RESID 135 (K): N 119.060 119.060 120.919 -1.859 RESID 135 (K): HA 3.930 3.930 3.990 -0.060 RESID 135 (K): C 178.986 178.986 178.667 0.319 RESID 135 (K): CA 59.270 59.270 58.149 1.121 RESID 135 (K): CB 32.470 32.470 31.861 0.609 RESID 135 (K): H 8.258 8.258 7.975 0.283 RESID 136 (A): N 118.350 118.350 119.463 -1.113 RESID 136 (A): HA 4.202 4.202 4.246 -0.044 RESID 136 (A): C 178.653 178.653 177.039 1.614 RESID 136 (A): CA 54.480 54.480 53.752 0.728 RESID 136 (A): CB 18.841 18.841 19.085 -0.244 RESID 136 (A): H 7.538 7.538 8.012 -0.474 RESID 137 (T): N 101.770 101.770 107.742 -5.972 RESID 137 (T): HA 4.274 4.274 4.290 -0.016 RESID 137 (T): C 172.932 172.932 174.635 -1.703 RESID 137 (T): CA 61.990 61.990 61.873 0.117 RESID 137 (T): CB 71.200 71.200 71.416 -0.216 RESID 137 (T): H 7.777 7.777 7.334 0.443 RESID 138 (H): N 113.660 113.660 118.904 -5.244 RESID 138 (H): HA 3.959 3.959 4.171 -0.212 RESID 138 (H): C 173.700 173.700 174.138 -0.438 RESID 138 (H): CA 56.330 56.330 57.882 -1.552 RESID 138 (H): CB 25.410 25.410 28.512 -3.103 RESID 138 (H): H 7.567 7.567 8.221 -0.654 RESID 139 (L): N 120.070 120.070 121.071 -1.001 RESID 139 (L): HA 4.843 4.843 4.718 0.125 RESID 139 (L): C 174.376 174.376 175.622 -1.246 RESID 139 (L): CA 51.870 51.870 52.259 -0.389 RESID 139 (L): CB 44.750 44.750 42.370 2.380 RESID 139 (L): H 7.513 7.513 7.465 0.048 RESID 140 (P): HA 4.391 4.391 4.546 -0.155 RESID 140 (P): C 177.985 177.985 178.184 -0.199 RESID 140 (P): CA 62.390 62.390 62.418 -0.028 RESID 140 (P): CB 32.070 32.070 32.471 -0.401 RESID 141 (K): N 123.930 123.930 120.934 2.996 RESID 141 (K): HA 3.819 3.819 3.837 -0.018 RESID 141 (K): C 178.083 178.083 177.960 0.123 RESID 141 (K): CA 60.830 60.830 60.455 0.375 RESID 141 (K): CB 31.890 31.890 32.173 -0.283 RESID 141 (K): H 8.950 8.950 8.723 0.227 RESID 142 (D): N 114.510 114.510 115.442 -0.932 RESID 142 (D): HA 4.495 4.495 4.520 -0.025 RESID 142 (D): C 176.656 176.656 176.734 -0.078 RESID 142 (D): CA 55.590 55.590 55.776 -0.186 RESID 142 (D): CB 39.740 39.740 40.806 -1.066 RESID 142 (D): H 8.491 8.491 8.276 0.215 RESID 143 (N): N 116.400 116.400 115.468 0.932 RESID 143 (N): HA 5.066 5.066 4.678 0.388 RESID 143 (N): C 175.954 175.954 176.399 -0.445 RESID 143 (N): CA 53.220 53.220 53.306 -0.086 RESID 143 (N): CB 40.950 40.950 40.631 0.319 RESID 143 (N): H 8.191 8.191 7.866 0.325 RESID 144 (V): N 120.490 120.490 121.938 -1.448 RESID 144 (V): HA 3.323 3.323 3.569 -0.246 RESID 144 (V): C 176.423 176.423 175.871 0.552 RESID 144 (V): CA 66.990 66.990 65.078 1.912 RESID 144 (V): CB 31.440 31.440 31.507 -0.067 RESID 144 (V): H 7.472 7.472 8.182 -0.710 RESID 145 (E): N 122.340 122.340 118.718 3.622 RESID 145 (E): HA 3.261 3.261 3.520 -0.259 RESID 145 (E): C 177.853 177.853 178.187 -0.334 RESID 145 (E): CA 60.830 60.830 59.188 1.642 RESID 145 (E): CB 28.810 28.810 28.352 0.458 RESID 145 (E): H 9.141 9.141 8.037 1.104 RESID 146 (H): N 116.970 116.970 118.067 -1.097 RESID 146 (H): HA 4.174 4.174 4.453 -0.279 RESID 146 (H): C 177.947 177.947 177.640 0.307 RESID 146 (H): CA 59.540 59.540 57.554 1.986 RESID 146 (H): CB 30.450 30.450 29.604 0.846 RESID 146 (H): H 8.162 8.162 7.397 0.765 RESID 147 (L): N 120.670 120.670 120.767 -0.097 RESID 147 (L): HA 3.960 3.960 4.222 -0.262 RESID 147 (L): C 178.427 178.427 178.521 -0.094 RESID 147 (L): CA 58.270 58.270 57.885 0.385 RESID 147 (L): CB 41.736 41.736 41.508 0.228 RESID 147 (L): H 7.336 7.336 7.576 -0.240 RESID 148 (V): N 118.060 118.060 116.909 1.151 RESID 148 (V): HA 3.223 3.223 3.700 -0.477 RESID 148 (V): C 177.801 177.801 178.134 -0.333 RESID 148 (V): CA 66.961 66.961 65.675 1.286 RESID 148 (V): CB 31.010 31.010 30.576 0.434 RESID 148 (V): H 8.172 8.172 7.530 0.642 RESID 149 (M): N 117.770 117.770 120.166 -2.396 RESID 149 (M): HA 4.123 4.123 4.049 0.074 RESID 149 (M): C 179.823 179.823 178.684 1.139 RESID 149 (M): CA 58.630 58.630 59.577 -0.946 RESID 149 (M): CB 31.496 31.496 32.029 -0.533 RESID 149 (M): H 8.585 8.585 8.705 -0.120 RESID 150 (R): N 121.900 121.900 119.556 2.344 RESID 150 (R): HA 4.094 4.094 4.023 0.071 RESID 150 (R): C 177.928 177.928 178.305 -0.377 RESID 150 (R): CA 58.150 58.150 59.211 -1.061 RESID 150 (R): CB 28.750 28.750 29.679 -0.929 RESID 150 (R): H 8.160 8.160 8.238 -0.078 RESID 151 (A): N 121.710 121.710 122.331 -0.621 RESID 151 (A): HA 3.798 3.798 3.943 -0.145 RESID 151 (A): C 179.518 179.518 179.440 0.078 RESID 151 (A): CA 55.740 55.740 55.146 0.594 RESID 151 (A): CB 17.890 17.890 18.326 -0.436 RESID 151 (A): H 8.165 8.165 7.844 0.321 RESID 152 (I): N 118.590 118.590 118.439 0.151 RESID 152 (I): HA 4.382 4.382 3.783 0.599 RESID 152 (I): C 181.439 181.439 179.282 2.157 RESID 152 (I): CA 64.560 64.560 64.746 -0.186 RESID 152 (I): CB 38.700 38.700 37.944 0.756 RESID 152 (I): H 8.331 8.331 8.400 -0.069 RESID 153 (S): N 120.250 120.250 116.693 3.557 RESID 153 (S): HA 4.279 4.279 4.246 0.033 RESID 153 (S): C 176.745 176.745 176.106 0.639 RESID 153 (S): CA 62.040 62.040 61.651 0.389 RESID 153 (S): CB 62.930 62.930 63.165 -0.235 RESID 153 (S): H 8.756 8.756 8.144 0.612 RESID 154 (L): N 119.480 119.480 118.879 0.601 RESID 154 (L): HA 4.345 4.345 4.282 0.063 RESID 154 (L): C 177.351 177.351 177.296 0.055 RESID 154 (L): CA 55.455 55.455 55.764 -0.309 RESID 154 (L): CB 44.000 44.000 41.975 2.025 RESID 154 (L): H 8.129 8.129 8.268 -0.139 RESID 155 (G): N 106.990 106.990 105.951 1.039 RESID 155 (G): C 174.867 174.867 175.639 -0.772 RESID 155 (G): CA 45.800 45.800 46.005 -0.206 RESID 155 (G): H 8.023 8.023 7.914 0.109 RESID 156 (L): N 116.510 116.510 119.486 -2.976 RESID 156 (L): HA 4.260 4.260 4.134 0.126 RESID 156 (L): C 175.387 175.387 175.818 -0.431 RESID 156 (L): CA 55.930 55.930 56.121 -0.191 RESID 156 (L): CB 43.220 43.220 42.064 1.156 RESID 156 (L): H 8.101 8.101 7.606 0.495 RESID 157 (L): N 112.790 112.790 111.328 1.462 RESID 157 (L): HA 5.000 5.000 4.985 0.015 RESID 157 (L): C 175.382 175.382 174.884 0.498 RESID 157 (L): CA 53.640 53.640 53.736 -0.096 RESID 157 (L): CB 46.560 46.560 45.233 1.327 RESID 157 (L): H 7.194 7.194 7.336 -0.142 RESID 158 (K): N 121.010 121.010 119.971 1.039 RESID 158 (K): HA 4.795 4.795 4.783 0.012 RESID 158 (K): C 175.461 175.461 175.411 0.050 RESID 158 (K): CA 56.060 56.060 55.792 0.268 RESID 158 (K): CB 36.190 36.190 34.302 1.888 RESID 158 (K): H 9.056 9.056 8.822 0.234 RESID 159 (G): N 109.800 109.800 111.492 -1.692 RESID 159 (G): C 170.992 170.992 172.931 -1.939 RESID 159 (G): CA 46.140 46.140 45.241 0.899 RESID 159 (G): H 8.287 8.287 8.101 0.186 RESID 160 (S): N 112.940 112.940 114.158 -1.218 RESID 160 (S): HA 4.780 4.780 4.788 -0.008 RESID 160 (S): C 172.525 172.525 173.257 -0.732 RESID 160 (S): CA 56.840 56.840 57.601 -0.761 RESID 160 (S): CB 65.660 65.660 66.642 -0.982 RESID 160 (S): H 8.847 8.847 8.886 -0.039 RESID 161 (I): N 123.020 123.020 123.396 -0.376 RESID 161 (I): HA 4.406 4.406 4.402 0.004 RESID 161 (I): C 174.457 174.457 176.383 -1.926 RESID 161 (I): CA 61.419 61.419 60.815 0.604 RESID 161 (I): CB 40.228 40.228 38.985 1.243 RESID 161 (I): H 8.867 8.867 8.694 0.173 RESID 162 (D): N 128.130 128.130 128.045 0.085 RESID 162 (D): HA 4.916 4.916 4.865 0.051 RESID 162 (D): C 176.575 176.575 176.278 0.297 RESID 162 (D): CA 51.740 51.740 52.542 -0.802 RESID 162 (D): CB 41.140 41.140 41.275 -0.135 RESID 162 (D): H 8.955 8.955 8.644 0.311 RESID 163 (Q): N 123.480 123.480 124.310 -0.830 RESID 163 (Q): HA 3.853 3.853 4.147 -0.294 RESID 163 (Q): C 177.627 177.627 177.829 -0.202 RESID 163 (Q): CA 59.210 59.210 59.024 0.186 RESID 163 (Q): CB 28.920 28.920 28.692 0.229 RESID 163 (Q): H 8.982 8.982 8.872 0.110 RESID 164 (V): N 119.220 119.220 120.199 -0.979 RESID 164 (V): HA 3.683 3.683 3.756 -0.073 RESID 164 (V): C 177.519 177.519 177.413 0.106 RESID 164 (V): CA 65.770 65.770 65.247 0.523 RESID 164 (V): CB 31.930 31.930 31.078 0.853 RESID 164 (V): H 7.974 7.974 8.055 -0.081 RESID 165 (N): N 114.430 114.430 114.103 0.327 RESID 165 (N): HA 4.601 4.601 4.715 -0.114 RESID 165 (N): C 172.795 172.795 174.195 -1.400 RESID 165 (N): CA 52.900 52.900 53.190 -0.290 RESID 165 (N): CB 38.830 38.830 39.149 -0.319 RESID 165 (N): H 7.502 7.502 8.143 -0.641 RESID 166 (E): N 116.970 116.970 115.158 1.812 RESID 166 (E): HA 2.014 2.014 2.609 -0.595 RESID 166 (E): C 174.562 174.562 173.802 0.760 RESID 166 (E): CA 56.228 56.228 56.584 -0.356 RESID 166 (E): CB 26.816 26.816 26.740 0.076 RESID 166 (E): H 7.268 7.268 7.489 -0.221 RESID 167 (L): N 117.360 117.360 115.718 1.642 RESID 167 (L): HA 4.998 4.998 5.070 -0.072 RESID 167 (L): C 175.659 175.659 175.583 0.076 RESID 167 (L): CA 53.670 53.670 53.100 0.570 RESID 167 (L): CB 47.310 47.310 46.179 1.131 RESID 167 (L): H 7.699 7.699 7.791 -0.092 RESID 168 (V): N 125.350 125.350 118.504 6.846 RESID 168 (V): HA 4.839 4.839 4.838 0.002 RESID 168 (V): C 174.792 174.792 174.919 -0.127 RESID 168 (V): CA 61.130 61.130 61.412 -0.282 RESID 168 (V): CB 34.349 34.349 35.976 -1.627 RESID 168 (V): H 9.445 9.445 8.959 0.486 RESID 169 (T): N 123.020 123.020 122.996 0.024 RESID 169 (T): HA 4.869 4.869 5.116 -0.247 RESID 169 (T): C 173.876 173.876 173.712 0.164 RESID 169 (T): CA 61.580 61.580 61.882 -0.302 RESID 169 (T): CB 69.750 69.750 70.058 -0.308 RESID 169 (T): H 8.824 8.824 9.151 -0.327 RESID 170 (I): N 126.700 126.700 127.035 -0.335 RESID 170 (I): HA 4.542 4.542 4.439 0.103 RESID 170 (I): C 175.672 175.672 175.364 0.308 RESID 170 (I): CA 60.330 60.330 60.467 -0.137 RESID 170 (I): CB 39.610 39.610 39.743 -0.133 RESID 170 (I): H 8.911 8.911 8.671 0.240 RESID 171 (S): N 122.780 122.780 119.333 3.447 RESID 171 (S): HA 4.670 4.670 4.741 -0.071 RESID 171 (S): C 174.700 174.700 173.489 1.211 RESID 171 (S): CA 58.280 58.280 58.941 -0.661 RESID 171 (S): CB 64.560 64.560 65.525 -0.965 RESID 171 (S): H 9.242 9.242 9.163 0.079 RESID 172 (W): N 123.970 123.970 120.743 3.227 RESID 172 (W): HA 4.635 4.635 4.893 -0.258 RESID 172 (W): C 172.618 172.618 173.420 -0.802 RESID 172 (W): CA 58.910 58.910 57.955 0.955 RESID 172 (W): CB 31.650 31.650 32.436 -0.786 RESID 172 (W): H 7.929 7.929 7.755 0.174 RESID 173 (V): N 123.660 123.660 122.993 0.667 RESID 173 (V): HA 4.130 4.130 3.901 0.229 RESID 173 (V): C 170.746 170.746 172.454 -1.708 RESID 173 (V): CA 59.100 59.100 59.507 -0.407 RESID 173 (V): CB 35.220 35.220 34.687 0.533 RESID 173 (V): H 6.764 6.764 7.377 -0.613 RESID 174 (Q): N 126.430 126.430 126.970 -0.540 RESID 174 (Q): HA 3.606 3.606 3.917 -0.311 RESID 174 (Q): C 172.955 172.955 174.069 -1.114 RESID 174 (Q): CA 54.050 54.050 54.845 -0.795 RESID 174 (Q): CB 29.760 29.760 28.758 1.002 RESID 174 (Q): H 7.071 7.071 7.940 -0.869 RESID 175 (P): HA 3.861 3.861 2.901 0.960 RESID 175 (P): C 175.955 175.955 175.204 0.751 RESID 175 (P): CA 62.750 62.750 62.636 0.114 RESID 175 (P): CB 32.400 32.400 32.210 0.190 N HA C CA CB H RESID 4 (D): ----- ----- -0.247 1.921 -1.166 ----- RESID 5 (F): 0.909 -0.137 0.543 1.454 0.109 -0.801 RESID 6 (N): -3.887 -0.059 -0.598 0.399 0.991 -1.080 RESID 7 (S): -4.277 0.122 1.612 0.349 -0.555 0.069 RESID 8 (F): 0.075 -0.254 0.395 1.367 -0.448 0.630 RESID 9 (Y): 1.310 0.016 -0.182 -0.309 -0.089 -1.022 RESID 10 (Y): -3.353 0.096 2.910 1.183 -0.889 -0.032 RESID 11 (T): -1.876 0.364 ----- -0.327 0.696 0.723 RESID 12 (S): 2.522 -0.681 -0.352 0.507 -0.210 0.174 RESID 13 (L): 0.311 -0.008 1.372 1.056 -0.097 0.242 RESID 14 (L): -0.173 0.390 0.827 0.475 1.063 -0.644 RESID 15 (Y): 2.540 0.210 -0.313 -1.264 -0.158 -0.009 RESID 16 (L): 1.396 -0.156 0.201 -0.271 0.732 0.822 RESID 17 (S): 2.359 0.092 -0.206 0.853 0.196 0.063 RESID 18 (T): -1.715 0.409 -0.203 -2.263 0.792 0.056 RESID 19 (L): 2.131 -0.390 2.261 1.828 -2.740 -0.072 RESID 20 (E): 3.389 0.248 0.036 -0.601 -0.207 -0.108 RESID 21 (P): ----- 0.096 -0.975 -0.662 0.070 ----- RESID 22 (S): -0.651 0.137 -0.520 -2.171 0.291 -0.466 RESID 23 (T): 9.824 -0.359 -0.711 1.512 -1.693 0.098 RESID 24 (S): 1.063 0.389 -0.252 -2.510 0.062 0.252 RESID 25 (I): 7.585 0.025 1.365 2.023 -2.816 0.323 RESID 26 (T): 4.916 -0.054 -0.052 1.024 1.552 0.562 RESID 27 (L): 0.594 0.066 0.352 0.559 -0.298 0.155 RESID 28 (A): -0.611 0.142 -1.749 0.438 -0.046 0.172 RESID 29 (E): 0.021 -0.037 0.600 0.304 0.563 0.027 RESID 30 (R): 0.872 -0.022 -1.445 0.813 0.933 -0.244 RESID 31 (Q): -1.248 -0.105 -0.685 -0.284 -0.012 0.285 RESID 32 (Q): -1.022 -0.177 -1.049 -0.183 -0.186 0.098 RESID 33 (L): -1.674 0.367 0.919 0.690 0.401 -0.795 RESID 34 (A): -0.594 -0.198 0.872 0.264 0.844 -0.341 RESID 35 (Y): 1.199 0.062 -0.718 0.900 0.373 0.301 RESID 36 (D): 1.225 0.254 1.962 0.646 -0.342 0.838 RESID 37 (L): 1.739 0.061 0.390 0.174 0.894 0.743 RESID 38 (S): 1.488 -0.439 -2.482 -3.305 0.753 -0.130 RESID 39 (I): -0.771 -0.173 -1.578 -0.833 -1.194 0.164 RESID 40 (S): -0.287 0.467 -1.240 0.353 -0.141 -0.358 RESID 41 (A): -0.080 -0.320 -1.249 -0.511 -0.058 0.038 RESID 42 (L): -4.484 -0.512 2.217 0.992 -0.235 -0.481 RESID 43 (L): 4.205 -1.060 0.284 1.778 -0.080 0.236 RESID 44 (G): -0.842 ----- 2.698 1.762 ----- 0.272 RESID 45 (D): 4.366 -0.023 -0.267 -2.483 -1.669 -0.419 RESID 46 (K): 2.934 0.335 0.474 0.393 1.174 0.768 RESID 47 (I): -0.311 0.300 -2.043 -0.882 -0.937 -0.751 RESID 48 (Y): 4.021 0.032 -1.231 -0.842 0.150 0.978 RESID 49 (N): -2.339 0.245 -0.788 -1.169 1.591 -0.276 RESID 50 (F): 12.580 0.991 -1.077 -3.965 1.936 0.997 RESID 51 (G): 3.263 ----- 0.188 0.898 ----- 0.290 RESID 52 (E): -1.070 -0.062 -1.042 -0.389 0.410 -0.273 RESID 53 (L): -2.577 -0.029 -0.417 -0.155 0.885 -0.375 RESID 54 (L): -3.796 -0.260 1.501 1.179 -0.025 -0.005 RESID 55 (H): -1.536 -0.074 -0.533 0.014 -1.553 0.011 RESID 56 (H): 3.094 -0.226 2.273 1.815 0.893 -0.139 RESID 57 (P): ----- -0.110 4.819 1.680 2.398 ----- RESID 58 (I): 6.871 0.007 2.191 1.862 -2.723 3.551 RESID 59 (M): -0.101 0.291 1.016 -3.992 -1.181 0.452 RESID 60 (E): 0.509 0.069 -0.264 -0.679 0.773 -0.877 RESID 61 (T): -4.319 -0.027 0.016 -0.208 0.200 -0.227 RESID 62 (I): -1.156 0.021 -0.299 -0.101 0.317 -0.414 RESID 63 (V): 2.224 -0.138 -2.124 -1.715 0.032 -0.767 RESID 64 (N): -0.420 0.356 -2.140 -2.243 0.563 0.613 RESID 65 (D): 2.201 0.273 0.755 -0.949 1.892 0.004 RESID 66 (S): ----- 0.424 1.501 1.343 1.506 -1.360 RESID 67 (N): -0.148 0.179 0.910 -0.071 0.066 0.861 RESID 68 (Y): 0.996 0.340 0.238 2.008 2.000 0.594 RESID 69 (D): -0.012 0.103 0.731 0.119 -0.320 -0.312 RESID 70 (W): -2.027 -0.310 -1.718 -0.489 -0.995 0.293 RESID 71 (L): 3.003 -0.689 0.212 0.587 0.859 -0.563 RESID 72 (F): -2.128 -0.141 1.537 0.677 -0.220 -1.572 RESID 73 (Q): -0.688 0.208 0.980 0.024 -0.523 -0.044 RESID 74 (L): 0.086 0.148 -0.610 0.486 0.129 0.093 RESID 75 (L): -0.716 0.270 1.228 0.317 1.176 -0.412 RESID 76 (N): 0.341 0.243 -0.607 0.960 1.001 0.180 RESID 77 (A): -0.278 0.128 -0.010 0.720 -1.104 0.182 RESID 78 (L): -1.070 -0.332 -1.369 1.207 0.567 -0.101 RESID 79 (T): -0.587 -0.452 0.214 0.892 0.082 -0.336 RESID 80 (V): -2.773 0.037 0.832 -0.315 -0.643 0.511 RESID 81 (G): 2.632 ----- -0.224 1.320 ----- -0.144 RESID 82 (D): -1.764 0.111 -0.519 0.203 0.254 0.181 RESID 83 (F): 0.785 -0.371 1.046 1.806 0.864 0.172 RESID 84 (D): -1.203 0.071 0.372 0.276 -0.170 0.980 RESID 85 (K): 2.330 0.050 -0.362 -0.673 0.113 -0.309 RESID 86 (F): -2.401 -0.228 -1.064 0.755 1.248 -0.446 RESID 87 (D): -1.127 0.243 0.022 0.337 1.307 -0.095 RESID 88 (S): -2.935 -0.057 0.817 -0.341 -0.242 -0.158 RESID 89 (L): 1.769 -0.009 1.756 0.382 1.065 0.656 RESID 90 (I): -0.670 0.062 -1.350 -1.732 -0.363 0.010 RESID 91 (K): 0.200 -0.052 0.753 0.336 0.485 -0.545 RESID 92 (V): -2.841 -0.014 0.193 -0.660 -0.003 -0.174 RESID 93 (Q): -2.266 0.065 -0.143 -0.517 0.102 -0.322 RESID 94 (I): -1.527 -0.111 -2.606 0.071 -0.447 0.642 RESID 95 (S): -3.843 -0.022 -0.883 -1.057 0.233 -1.066 RESID 96 (K): 0.580 0.126 -0.104 -0.379 0.769 -0.223 RESID 97 (I): -0.360 0.038 -0.353 -0.482 -2.563 0.253 RESID 98 (P): ----- 0.005 0.643 0.513 0.161 ----- RESID 99 (I): -3.188 0.368 -0.531 -0.658 0.028 0.588 RESID 100 (L): -0.109 0.133 -0.485 -0.173 0.669 -0.144 RESID 101 (A): 1.775 -0.088 1.370 0.715 -0.470 -0.178 RESID 102 (Q): -1.324 0.044 -0.286 -0.420 -0.424 0.493 RESID 103 (H): 1.313 0.155 0.282 1.387 1.721 -0.203 RESID 104 (E): 0.838 -0.179 -0.170 0.382 -0.150 -0.286 RESID 105 (S): -2.145 -0.060 0.827 1.189 -0.787 0.331 RESID 106 (F): 0.006 -0.026 0.920 0.459 -0.298 0.518 RESID 107 (L): 0.350 0.095 -0.832 0.412 0.661 -0.499 RESID 108 (R): -2.320 0.233 0.163 -0.540 -1.009 0.149 RESID 109 (Q): 0.841 0.100 ----- 0.526 0.997 -0.061 RESID 110 (K): -0.332 0.098 -0.310 2.677 -1.460 0.448 RESID 111 (I): -2.438 0.142 0.888 0.645 -0.690 -0.073 RESID 112 (C): 5.330 0.002 -0.500 1.682 -0.306 -0.056 RESID 113 (L): -1.036 0.039 -0.479 0.103 0.991 -0.144 RESID 114 (M): -0.085 -0.451 0.818 2.029 1.020 0.637 RESID 115 (T): -2.904 0.028 0.766 -1.301 0.242 -0.205 RESID 116 (L): 1.822 -0.168 -0.895 0.907 0.475 0.294 RESID 117 (I): -5.053 0.161 0.002 -1.050 -1.092 0.482 RESID 118 (E): 1.194 0.163 -0.474 0.076 0.175 -0.468 RESID 119 (T): -2.789 -0.037 -1.484 0.437 0.319 0.040 RESID 120 (V): -3.487 0.019 0.381 -0.393 0.232 -0.441 RESID 121 (F): -3.251 0.035 0.883 -0.024 0.964 -0.027 RESID 122 (V): 1.342 0.037 1.223 0.510 0.021 0.569 RESID 123 (K): -1.780 0.097 0.328 0.476 -0.065 -0.245 RESID 124 (N): 0.312 -0.003 -0.629 0.092 0.154 -0.103 RESID 125 (I): -0.857 0.071 0.441 -0.318 1.472 -0.403 RESID 126 (R): 1.220 0.071 -0.309 -0.437 -0.511 0.193 RESID 127 (M): 0.485 0.166 0.218 0.597 -0.409 -0.208 RESID 128 (L): 0.676 -0.114 -0.023 0.681 -0.922 -0.133 RESID 129 (S): 5.130 0.329 0.678 -0.617 1.113 1.183 RESID 130 (F): -2.942 0.309 1.452 -1.206 -1.666 -0.481 RESID 131 (E): 1.019 0.164 -0.090 -0.223 0.420 0.274 RESID 132 (D): 1.448 -0.055 1.601 0.524 -0.002 0.647 RESID 133 (I): 0.934 -0.085 0.728 0.638 -0.175 0.222 RESID 134 (S): 3.117 -0.112 0.680 -0.275 0.422 0.343 RESID 135 (K): -1.859 -0.060 0.319 1.121 0.609 0.283 RESID 136 (A): -1.113 -0.044 1.614 0.728 -0.244 -0.474 RESID 137 (T): -5.972 -0.016 -1.703 0.117 -0.216 0.443 RESID 138 (H): -5.244 -0.212 -0.438 -1.552 -3.103 -0.654 RESID 139 (L): -1.001 0.125 -1.246 -0.389 2.380 0.048 RESID 140 (P): ----- -0.155 -0.199 -0.028 -0.401 ----- RESID 141 (K): 2.996 -0.018 0.123 0.375 -0.283 0.227 RESID 142 (D): -0.932 -0.025 -0.078 -0.186 -1.066 0.215 RESID 143 (N): 0.932 0.388 -0.445 -0.086 0.319 0.325 RESID 144 (V): -1.448 -0.246 0.552 1.912 -0.067 -0.710 RESID 145 (E): 3.622 -0.259 -0.334 1.642 0.458 1.104 RESID 146 (H): -1.097 -0.279 0.307 1.986 0.846 0.765 RESID 147 (L): -0.097 -0.262 -0.094 0.385 0.228 -0.240 RESID 148 (V): 1.151 -0.477 -0.333 1.286 0.434 0.642 RESID 149 (M): -2.396 0.074 1.139 -0.946 -0.533 -0.120 RESID 150 (R): 2.344 0.071 -0.377 -1.061 -0.929 -0.078 RESID 151 (A): -0.621 -0.145 0.078 0.594 -0.436 0.321 RESID 152 (I): 0.151 0.599 2.157 -0.186 0.756 -0.069 RESID 153 (S): 3.557 0.033 0.639 0.389 -0.235 0.612 RESID 154 (L): 0.601 0.063 0.055 -0.309 2.025 -0.139 RESID 155 (G): 1.039 ----- -0.772 -0.206 ----- 0.109 RESID 156 (L): -2.976 0.126 -0.431 -0.191 1.156 0.495 RESID 157 (L): 1.462 0.015 0.498 -0.096 1.327 -0.142 RESID 158 (K): 1.039 0.012 0.050 0.268 1.888 0.234 RESID 159 (G): -1.692 ----- -1.939 0.899 ----- 0.186 RESID 160 (S): -1.218 -0.008 -0.732 -0.761 -0.982 -0.039 RESID 161 (I): -0.376 0.004 -1.926 0.604 1.243 0.173 RESID 162 (D): 0.085 0.051 0.297 -0.802 -0.135 0.311 RESID 163 (Q): -0.830 -0.294 -0.202 0.186 0.229 0.110 RESID 164 (V): -0.979 -0.073 0.106 0.523 0.853 -0.081 RESID 165 (N): 0.327 -0.114 -1.400 -0.290 -0.319 -0.641 RESID 166 (E): 1.812 -0.595 0.760 -0.356 0.076 -0.221 RESID 167 (L): 1.642 -0.072 0.076 0.570 1.131 -0.092 RESID 168 (V): 6.846 0.002 -0.127 -0.282 -1.627 0.486 RESID 169 (T): 0.024 -0.247 0.164 -0.302 -0.308 -0.327 RESID 170 (I): -0.335 0.103 0.308 -0.137 -0.133 0.240 RESID 171 (S): 3.447 -0.071 1.211 -0.661 -0.965 0.079 RESID 172 (W): 3.227 -0.258 -0.802 0.955 -0.786 0.174 RESID 173 (V): 0.667 0.229 -1.708 -0.407 0.533 -0.613 RESID 174 (Q): -0.540 -0.311 -1.114 -0.795 1.002 -0.869 RESID 175 (P): ----- 0.960 0.751 0.114 0.190 ----- DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 165 Average Difference: -0.177 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 177 Average Difference: -0.006 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 170 Average Difference: -0.059 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 173 Average Difference: -0.117 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 168 Average Difference: -0.098 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 166 Average Difference: -0.039 +/- 0.550 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.126 0.014 RESID 2 (K): CA 56.090 56.090 54.962 1.128 RESID 2 (K): CB 32.930 32.930 34.690 -1.760 RESID 4 (D): C 176.140 176.140 176.331 -0.191 RESID 4 (D): CA 55.530 55.530 55.106 0.424 RESID 4 (D): CB 41.980 41.980 40.658 1.322 RESID 5 (F): N 122.270 122.270 119.847 2.423 RESID 5 (F): HA 4.179 4.179 4.418 -0.239 RESID 5 (F): C 177.706 177.706 177.278 0.428 RESID 5 (F): CA 61.880 61.880 60.727 1.153 RESID 5 (F): CB 38.900 38.900 38.774 0.126 RESID 5 (F): H 7.853 7.853 8.794 -0.941 RESID 6 (N): N 114.920 114.920 118.968 -4.048 RESID 6 (N): HA 4.401 4.401 4.433 -0.032 RESID 6 (N): C 176.990 176.990 177.328 -0.338 RESID 6 (N): CA 56.470 56.470 57.092 -0.622 RESID 6 (N): CB 39.223 39.223 37.879 1.344 RESID 6 (N): H 8.051 8.051 8.957 -0.906 RESID 7 (S): N 112.970 112.970 117.170 -4.200 RESID 7 (S): HA 4.435 4.435 4.285 0.150 RESID 7 (S): C 177.780 177.780 176.449 1.331 RESID 7 (S): CA 61.440 61.440 61.640 -0.200 RESID 7 (S): CB 62.770 62.770 62.972 -0.202 RESID 7 (S): H 8.041 8.041 7.882 0.159 RESID 8 (F): N 123.560 123.560 123.221 0.339 RESID 8 (F): HA 4.067 4.067 4.279 -0.212 RESID 8 (F): C 177.959 177.959 177.357 0.602 RESID 8 (F): CA 62.110 62.110 61.361 0.749 RESID 8 (F): CB 38.966 38.966 39.302 -0.336 RESID 8 (F): H 8.364 8.364 7.726 0.638 RESID 9 (Y): N 122.550 122.550 121.950 0.600 RESID 9 (Y): HA 4.000 4.000 4.058 -0.058 RESID 9 (Y): C 176.360 176.360 176.916 -0.556 RESID 9 (Y): CA 62.010 62.010 62.245 -0.235 RESID 9 (Y): CB 38.200 38.200 38.433 -0.233 RESID 9 (Y): H 8.230 8.230 9.312 -1.082 RESID 10 (Y): N 115.490 115.490 119.033 -3.543 RESID 10 (Y): HA 4.106 4.106 4.145 -0.039 RESID 10 (Y): C 180.280 180.280 177.510 2.770 RESID 10 (Y): CA 62.520 62.520 61.908 0.612 RESID 10 (Y): CB 37.930 37.930 38.641 -0.711 RESID 10 (Y): H 7.958 7.958 8.763 -0.805 RESID 11 (T): N 115.140 115.140 116.791 -1.651 RESID 11 (T): HA 3.934 3.934 3.709 0.225 RESID 11 (T): CA 66.560 66.560 67.208 -0.648 RESID 11 (T): CB 68.750 68.750 67.966 0.784 RESID 11 (T): H 8.806 8.806 8.554 0.252 RESID 12 (S): N 120.384 120.384 118.009 2.375 RESID 12 (S): HA 3.346 3.346 4.213 -0.867 RESID 12 (S): C 175.891 175.891 176.501 -0.610 RESID 12 (S): CA 62.740 62.740 62.271 0.469 RESID 12 (S): CB 62.580 62.580 63.013 -0.433 RESID 12 (S): H 8.151 8.151 8.076 0.075 RESID 13 (L): N 121.640 121.640 121.753 -0.113 RESID 13 (L): HA 3.801 3.801 3.948 -0.147 RESID 13 (L): C 180.374 180.374 178.237 2.137 RESID 13 (L): CA 58.350 58.350 57.372 0.978 RESID 13 (L): CB 41.410 41.410 41.757 -0.347 RESID 13 (L): H 7.893 7.893 7.876 0.017 RESID 14 (L): N 120.470 120.470 120.517 -0.047 RESID 14 (L): HA 4.161 4.161 3.770 0.391 RESID 14 (L): C 179.880 179.880 178.337 1.543 RESID 14 (L): CA 58.000 58.000 57.651 0.349 RESID 14 (L): CB 41.550 41.550 41.679 -0.129 RESID 14 (L): H 7.528 7.528 8.176 -0.648 RESID 15 (Y): N 122.257 122.257 119.197 3.060 RESID 15 (Y): HA 4.265 4.265 4.190 0.075 RESID 15 (Y): C 177.033 177.033 177.645 -0.612 RESID 15 (Y): CA 60.730 60.730 60.998 -0.268 RESID 15 (Y): CB 38.100 38.100 38.292 -0.192 RESID 15 (Y): H 8.135 8.135 8.398 -0.263 RESID 16 (L): N 118.440 118.440 117.349 1.091 RESID 16 (L): HA 3.805 3.805 3.760 0.045 RESID 16 (L): C 179.055 179.055 177.834 1.221 RESID 16 (L): CA 57.213 57.213 57.306 -0.092 RESID 16 (L): CB 42.065 42.065 41.665 0.400 RESID 16 (L): H 8.452 8.452 7.504 0.948 RESID 17 (S): N 114.450 114.450 111.546 2.904 RESID 17 (S): HA 4.430 4.430 4.231 0.199 RESID 17 (S): C 175.197 175.197 175.892 -0.695 RESID 17 (S): CA 61.040 61.040 60.355 0.685 RESID 17 (S): CB 63.460 63.460 63.921 -0.461 RESID 17 (S): H 7.848 7.848 7.574 0.274 RESID 18 (T): N 110.850 110.850 112.608 -1.758 RESID 18 (T): HA 4.452 4.452 4.167 0.285 RESID 18 (T): C 174.439 174.439 175.299 -0.860 RESID 18 (T): CA 61.421 61.421 63.220 -1.799 RESID 18 (T): CB 69.940 69.940 69.469 0.471 RESID 18 (T): H 7.505 7.505 7.851 -0.346 RESID 19 (L): N 123.180 123.180 122.532 0.648 RESID 19 (L): HA 4.160 4.160 4.016 0.144 RESID 19 (L): C 176.926 176.926 175.643 1.283 RESID 19 (L): CA 55.290 55.290 55.905 -0.615 RESID 19 (L): CB 42.448 42.448 42.624 -0.176 RESID 19 (L): H 7.095 7.095 7.311 -0.216 RESID 20 (E): N 125.330 125.330 118.088 7.242 RESID 20 (E): HA 4.608 4.608 4.754 -0.146 RESID 20 (E): C 175.915 175.915 174.903 1.012 RESID 20 (E): CA 54.773 54.773 53.697 1.075 RESID 20 (E): CB 29.590 29.590 31.744 -2.154 RESID 20 (E): H 8.535 8.535 8.073 0.462 RESID 21 (P): HA 4.333 4.333 4.354 -0.021 RESID 21 (P): C 177.196 177.196 177.201 -0.005 RESID 21 (P): CA 64.780 64.780 64.865 -0.085 RESID 21 (P): CB 31.850 31.850 32.029 -0.179 RESID 22 (S): N 111.220 111.220 112.583 -1.363 RESID 22 (S): HA 4.398 4.398 4.242 0.156 RESID 22 (S): C 175.056 175.056 175.475 -0.419 RESID 22 (S): CA 58.530 58.530 60.374 -1.844 RESID 22 (S): CB 63.500 63.500 63.289 0.211 RESID 22 (S): H 7.967 7.967 8.429 -0.462 RESID 23 (T): N 117.440 117.440 108.828 8.612 RESID 23 (T): HA 4.279 4.279 4.461 -0.182 RESID 23 (T): C 174.573 174.573 175.027 -0.454 RESID 23 (T): CA 62.920 62.920 61.531 1.389 RESID 23 (T): CB 69.260 69.260 70.562 -1.302 RESID 23 (T): H 7.936 7.936 7.836 0.100 RESID 24 (S): N 119.820 119.820 117.208 2.612 RESID 24 (S): HA 4.485 4.485 3.971 0.514 RESID 24 (S): C 174.082 174.082 173.538 0.544 RESID 24 (S): CA 58.600 58.600 59.535 -0.935 RESID 24 (S): CB 63.430 63.430 63.115 0.315 RESID 24 (S): H 8.438 8.438 7.938 0.500 RESID 25 (I): N 123.140 123.140 119.826 3.314 RESID 25 (I): HA 4.479 4.479 4.440 0.039 RESID 25 (I): C 176.472 176.472 175.302 1.170 RESID 25 (I): CA 61.010 61.010 59.760 1.250 RESID 25 (I): CB 39.460 39.460 41.228 -1.768 RESID 25 (I): H 7.870 7.870 7.996 -0.126 RESID 26 (T): N 118.120 118.120 115.024 3.096 RESID 26 (T): HA 4.394 4.394 4.515 -0.121 RESID 26 (T): C 175.540 175.540 175.369 0.171 RESID 26 (T): CA 61.890 61.890 60.935 0.955 RESID 26 (T): CB 71.320 71.320 70.280 1.040 RESID 26 (T): H 8.649 8.649 8.286 0.363 RESID 27 (L): N 123.130 123.130 121.700 1.430 RESID 27 (L): HA 4.089 4.089 4.095 -0.006 RESID 27 (L): C 178.653 178.653 178.250 0.403 RESID 27 (L): CA 58.760 58.760 57.833 0.927 RESID 27 (L): CB 41.180 41.180 41.443 -0.263 RESID 27 (L): H 8.766 8.766 8.494 0.272 RESID 28 (A): N 119.510 119.510 120.935 -1.425 RESID 28 (A): HA 4.263 4.263 4.066 0.197 RESID 28 (A): C 178.218 178.218 179.992 -1.774 RESID 28 (A): CA 55.320 55.320 54.886 0.434 RESID 28 (A): CB 18.120 18.120 18.106 0.014 RESID 28 (A): H 8.546 8.546 8.327 0.219 RESID 29 (E): N 118.210 118.210 117.818 0.392 RESID 29 (E): HA 4.081 4.081 4.118 -0.037 RESID 29 (E): C 179.929 179.929 179.383 0.546 RESID 29 (E): CA 59.300 59.300 59.168 0.132 RESID 29 (E): CB 30.076 30.076 29.483 0.593 RESID 29 (E): H 7.719 7.719 8.007 -0.288 RESID 30 (R): N 121.350 121.350 120.510 0.840 RESID 30 (R): HA 3.959 3.959 4.014 -0.055 RESID 30 (R): C 177.538 177.538 178.877 -1.339 RESID 30 (R): CA 60.645 60.645 59.801 0.844 RESID 30 (R): CB 31.000 31.000 30.090 0.910 RESID 30 (R): H 8.410 8.410 8.061 0.349 RESID 31 (Q): N 117.670 117.670 118.995 -1.325 RESID 31 (Q): HA 3.952 3.952 3.937 0.015 RESID 31 (Q): C 178.220 178.220 178.947 -0.727 RESID 31 (Q): CA 58.955 58.955 59.157 -0.202 RESID 31 (Q): CB 28.630 28.630 28.526 0.104 RESID 31 (Q): H 8.742 8.742 8.541 0.201 RESID 32 (Q): N 117.910 117.910 118.834 -0.924 RESID 32 (Q): HA 3.987 3.987 4.174 -0.187 RESID 32 (Q): C 177.712 177.712 178.758 -1.046 RESID 32 (Q): CA 58.330 58.330 58.523 -0.193 RESID 32 (Q): CB 28.320 28.320 28.458 -0.138 RESID 32 (Q): H 7.732 7.732 7.800 -0.068 RESID 33 (L): N 119.680 119.680 121.311 -1.631 RESID 33 (L): HA 4.404 4.404 4.072 0.332 RESID 33 (L): C 178.876 178.876 178.227 0.649 RESID 33 (L): CA 58.050 58.050 57.626 0.424 RESID 33 (L): CB 41.800 41.800 41.528 0.272 RESID 33 (L): H 7.846 7.846 8.496 -0.650 RESID 34 (A): N 121.660 121.660 121.979 -0.319 RESID 34 (A): HA 3.741 3.741 3.983 -0.242 RESID 34 (A): C 180.025 180.025 179.356 0.669 RESID 34 (A): CA 55.670 55.670 55.320 0.350 RESID 34 (A): CB 18.940 18.940 18.077 0.863 RESID 34 (A): H 8.308 8.308 8.595 -0.287 RESID 35 (Y): N 120.860 120.860 119.965 0.895 RESID 35 (Y): HA 3.758 3.758 4.147 -0.389 RESID 35 (Y): C 176.384 176.384 177.145 -0.761 RESID 35 (Y): CA 62.020 62.020 60.891 1.129 RESID 35 (Y): CB 38.460 38.460 38.425 0.035 RESID 35 (Y): H 8.457 8.457 8.344 0.113 RESID 36 (D): N 120.570 120.570 119.872 0.698 RESID 36 (D): HA 4.235 4.235 4.076 0.159 RESID 36 (D): C 180.544 180.544 178.692 1.852 RESID 36 (D): CA 57.940 57.940 57.605 0.335 RESID 36 (D): CB 40.470 40.470 40.792 -0.322 RESID 36 (D): H 9.072 9.072 8.467 0.605 RESID 37 (L): N 123.000 123.000 120.580 2.420 RESID 37 (L): HA 4.146 4.146 3.984 0.162 RESID 37 (L): C 178.743 178.743 178.994 -0.251 RESID 37 (L): CA 58.614 58.614 58.561 0.053 RESID 37 (L): CB 42.810 42.810 41.963 0.847 RESID 37 (L): H 9.068 9.068 8.546 0.522 RESID 38 (S): N 116.650 116.650 115.032 1.618 RESID 38 (S): HA 3.680 3.680 4.174 -0.494 RESID 38 (S): C 174.113 174.113 176.446 -2.333 RESID 38 (S): CA 59.430 59.430 62.333 -2.903 RESID 38 (S): CB 63.559 63.559 62.837 0.722 RESID 38 (S): H 7.824 7.824 8.131 -0.307 RESID 39 (I): N 121.198 121.198 121.892 -0.694 RESID 39 (I): HA 3.405 3.405 3.538 -0.133 RESID 39 (I): C 176.113 176.113 177.781 -1.668 RESID 39 (I): CA 62.360 62.360 63.824 -1.464 RESID 39 (I): CB 35.348 35.348 36.709 -1.361 RESID 39 (I): H 8.313 8.313 8.122 0.191 RESID 40 (S): N 115.537 115.537 115.578 -0.041 RESID 40 (S): HA 4.534 4.534 3.961 0.573 RESID 40 (S): C 174.881 174.881 175.969 -1.088 RESID 40 (S): CA 62.520 62.520 62.149 0.371 RESID 40 (S): CB 62.670 62.670 62.905 -0.235 RESID 40 (S): H 7.961 7.961 8.317 -0.356 RESID 41 (A): N 123.360 123.360 123.537 -0.177 RESID 41 (A): HA 3.592 3.592 3.937 -0.345 RESID 41 (A): C 178.822 178.822 178.737 0.085 RESID 41 (A): CA 54.122 54.122 54.371 -0.249 RESID 41 (A): CB 18.390 18.390 18.862 -0.472 RESID 41 (A): H 7.878 7.878 7.939 -0.061 RESID 42 (L): N 115.790 115.790 117.982 -2.192 RESID 42 (L): HA 3.576 3.576 4.019 -0.443 RESID 42 (L): C 179.683 179.683 177.635 2.048 RESID 42 (L): CA 58.731 58.731 57.553 1.179 RESID 42 (L): CB 42.210 42.210 42.711 -0.501 RESID 42 (L): H 7.737 7.737 8.027 -0.290 RESID 43 (L): N 113.670 113.670 109.714 3.956 RESID 43 (L): HA 4.007 4.007 4.796 -0.789 RESID 43 (L): C 177.279 177.279 177.061 0.218 RESID 43 (L): CA 54.930 54.930 53.454 1.476 RESID 43 (L): CB 40.820 40.820 41.434 -0.614 RESID 43 (L): H 7.798 7.798 7.526 0.272 RESID 44 (G): N 108.270 108.270 108.882 -0.612 RESID 44 (G): C 177.020 177.020 174.967 2.053 RESID 44 (G): CA 46.890 46.890 45.146 1.744 RESID 44 (G): H 7.984 7.984 7.689 0.295 RESID 45 (D): N 128.400 128.400 127.523 0.877 RESID 45 (D): HA 4.559 4.559 4.630 -0.071 RESID 45 (D): C 177.183 177.183 177.241 -0.058 RESID 45 (D): CA 55.450 55.450 57.006 -1.556 RESID 45 (D): CB 39.790 39.790 41.035 -1.245 RESID 45 (D): H 9.073 9.073 9.615 -0.542 RESID 46 (K): N 117.230 117.230 116.278 0.952 RESID 46 (K): HA 4.945 4.945 4.425 0.520 RESID 46 (K): C 176.544 176.544 176.845 -0.301 RESID 46 (K): CA 55.610 55.610 55.617 -0.007 RESID 46 (K): CB 33.960 33.960 32.894 1.066 RESID 46 (K): H 8.987 8.987 7.823 1.164 RESID 47 (I): N 121.540 121.540 120.309 1.231 RESID 47 (I): HA 4.097 4.097 3.946 0.151 RESID 47 (I): C 174.082 174.082 176.355 -2.273 RESID 47 (I): CA 61.080 61.080 60.628 0.452 RESID 47 (I): CB 37.008 37.008 37.374 -0.366 RESID 47 (I): H 6.840 6.840 7.479 -0.639 RESID 48 (Y): N 123.820 123.820 127.034 -3.214 RESID 48 (Y): HA 4.309 4.309 4.417 -0.108 RESID 48 (Y): C 173.249 173.249 173.524 -0.275 RESID 48 (Y): CA 57.350 57.350 58.048 -0.698 RESID 48 (Y): CB 39.230 39.230 41.001 -1.771 RESID 48 (Y): H 8.511 8.511 8.369 0.142 RESID 49 (N): N 116.100 116.100 114.369 1.731 RESID 49 (N): HA 4.451 4.451 4.449 0.002 RESID 49 (N): C 175.429 175.429 175.443 -0.014 RESID 49 (N): CA 53.077 53.077 50.942 2.135 RESID 49 (N): CB 39.916 39.916 40.123 -0.207 RESID 49 (N): H 6.906 6.906 7.040 -0.134 RESID 50 (F): N 124.360 124.360 121.883 2.477 RESID 50 (F): HA 5.011 5.011 4.284 0.727 RESID 50 (F): C 176.190 176.190 176.961 -0.771 RESID 50 (F): CA 55.863 55.863 59.782 -3.919 RESID 50 (F): CB 38.482 38.482 38.870 -0.388 RESID 50 (F): H 8.980 8.980 8.796 0.184 RESID 51 (G): N 109.740 109.740 107.546 2.194 RESID 51 (G): C 175.758 175.758 174.645 1.113 RESID 51 (G): CA 48.300 48.300 46.209 2.091 RESID 51 (G): H 8.658 8.658 7.418 1.240 RESID 52 (E): N 120.700 120.700 119.276 1.424 RESID 52 (E): HA 4.082 4.082 4.582 -0.500 RESID 52 (E): C 178.240 178.240 177.416 0.824 RESID 52 (E): CA 59.210 59.210 56.825 2.385 RESID 52 (E): CB 29.739 29.739 30.649 -0.910 RESID 52 (E): H 8.321 8.321 8.158 0.163 RESID 53 (L): N 119.400 119.400 123.760 -4.360 RESID 53 (L): HA 4.158 4.158 4.129 0.029 RESID 53 (L): C 178.344 178.344 177.753 0.591 RESID 53 (L): CA 57.790 57.790 58.706 -0.916 RESID 53 (L): CB 42.840 42.840 41.999 0.841 RESID 53 (L): H 7.694 7.694 7.918 -0.224 RESID 54 (L): N 114.230 114.230 117.049 -2.819 RESID 54 (L): HA 3.923 3.923 4.066 -0.143 RESID 54 (L): C 178.643 178.643 176.975 1.668 RESID 54 (L): CA 57.730 57.730 56.614 1.116 RESID 54 (L): CB 41.850 41.850 40.796 1.054 RESID 54 (L): H 8.369 8.369 8.270 0.099 RESID 55 (H): N 113.420 113.420 114.673 -1.253 RESID 55 (H): HA 4.707 4.707 4.810 -0.103 RESID 55 (H): C 173.981 173.981 174.394 -0.413 RESID 55 (H): CA 55.520 55.520 55.482 0.038 RESID 55 (H): CB 29.280 29.280 30.455 -1.175 RESID 55 (H): H 7.569 7.569 7.937 -0.368 RESID 56 (H): N 126.050 126.050 122.625 3.425 RESID 56 (H): HA 4.481 4.481 4.791 -0.310 RESID 56 (H): C 176.705 176.705 174.664 2.041 RESID 56 (H): CA 57.350 57.350 54.521 2.829 RESID 56 (H): CB 31.720 31.720 31.885 -0.165 RESID 56 (H): H 8.068 8.068 8.219 -0.151 RESID 57 (P): HA 4.377 4.377 4.222 0.155 RESID 57 (P): C 179.790 179.790 178.521 1.269 RESID 57 (P): CA 65.440 65.440 64.741 0.699 RESID 57 (P): CB 32.430 32.430 31.761 0.669 RESID 58 (I): N 124.900 124.900 121.200 3.700 RESID 58 (I): HA 4.270 4.270 3.721 0.549 RESID 58 (I): C 177.782 177.782 177.054 0.728 RESID 58 (I): CA 62.530 62.530 63.926 -1.396 RESID 58 (I): CB 38.270 38.270 37.626 0.645 RESID 58 (I): H 11.871 11.871 7.406 4.465 RESID 59 (M): N 120.230 120.230 116.498 3.732 RESID 59 (M): HA 4.431 4.431 4.117 0.314 RESID 59 (M): C 178.757 178.757 178.399 0.358 RESID 59 (M): CA 55.720 55.720 56.554 -0.834 RESID 59 (M): CB 30.980 30.980 30.847 0.133 RESID 59 (M): H 8.152 8.152 8.055 0.097 RESID 60 (E): N 119.080 119.080 119.164 -0.084 RESID 60 (E): HA 4.008 4.008 3.960 0.048 RESID 60 (E): C 178.242 178.242 178.645 -0.403 RESID 60 (E): CA 58.520 58.520 58.940 -0.420 RESID 60 (E): CB 29.547 29.547 29.259 0.288 RESID 60 (E): H 7.889 7.889 7.889 -0.000 RESID 61 (T): N 106.740 106.740 109.666 -2.926 RESID 61 (T): HA 4.120 4.120 4.111 0.009 RESID 61 (T): C 176.056 176.056 176.010 0.046 RESID 61 (T): CA 64.520 64.520 64.475 0.045 RESID 61 (T): CB 69.420 69.420 69.184 0.236 RESID 61 (T): H 7.558 7.558 7.586 -0.028 RESID 62 (I): N 113.140 113.140 113.724 -0.584 RESID 62 (I): HA 4.587 4.587 4.411 0.176 RESID 62 (I): C 176.843 176.843 176.779 0.064 RESID 62 (I): CA 61.790 61.790 61.116 0.674 RESID 62 (I): CB 40.370 40.370 39.147 1.223 RESID 62 (I): H 7.235 7.235 7.526 -0.291 RESID 63 (V): N 122.110 122.110 119.510 2.600 RESID 63 (V): HA 3.346 3.346 3.826 -0.480 RESID 63 (V): C 175.165 175.165 176.632 -1.467 RESID 63 (V): CA 64.440 64.440 65.514 -1.074 RESID 63 (V): CB 31.199 31.199 31.196 0.003 RESID 63 (V): H 7.436 7.436 8.173 -0.737 RESID 64 (N): N 116.810 116.810 115.265 1.545 RESID 64 (N): HA 4.781 4.781 4.490 0.291 RESID 64 (N): C 174.101 174.101 175.070 -0.969 RESID 64 (N): CA 52.900 52.900 53.822 -0.922 RESID 64 (N): CB 38.779 38.779 38.527 0.252 RESID 64 (N): H 8.352 8.352 7.852 0.500 RESID 65 (D): N 120.930 120.930 119.209 1.721 RESID 65 (D): HA 4.880 4.880 4.927 -0.047 RESID 65 (D): C 177.534 177.534 176.630 0.904 RESID 65 (D): CA 53.170 53.170 52.484 0.686 RESID 65 (D): CB 43.100 43.100 42.770 0.330 RESID 65 (D): H 7.453 7.453 7.847 -0.394 RESID 66 (S): HA 4.356 4.356 4.078 0.278 RESID 66 (S): C 176.310 176.310 175.567 0.743 RESID 66 (S): CA 61.350 61.350 61.210 0.140 RESID 66 (S): CB 63.120 63.120 63.389 -0.269 RESID 66 (S): H 7.010 7.010 8.936 -1.926 RESID 67 (N): N 120.050 120.050 118.670 1.380 RESID 67 (N): HA 4.605 4.605 4.653 -0.048 RESID 67 (N): C 176.107 176.107 176.663 -0.556 RESID 67 (N): CA 55.570 55.570 55.318 0.252 RESID 67 (N): CB 38.600 38.600 38.878 -0.278 RESID 67 (N): H 9.014 9.014 8.260 0.754 RESID 68 (Y): N 114.840 114.840 119.519 -4.679 RESID 68 (Y): HA 4.519 4.519 4.431 0.088 RESID 68 (Y): C 175.709 175.709 176.078 -0.369 RESID 68 (Y): CA 57.610 57.610 59.181 -1.571 RESID 68 (Y): CB 39.750 39.750 40.353 -0.603 RESID 68 (Y): H 8.276 8.276 8.238 0.038 RESID 69 (D): N 122.810 122.810 122.397 0.413 RESID 69 (D): HA 4.452 4.452 4.112 0.340 RESID 69 (D): C 178.371 178.371 177.506 0.865 RESID 69 (D): CA 58.630 58.630 57.719 0.911 RESID 69 (D): CB 40.630 40.630 40.531 0.099 RESID 69 (D): H 7.806 7.806 8.577 -0.771 RESID 70 (W): N 117.270 117.270 118.882 -1.612 RESID 70 (W): HA 4.164 4.164 4.262 -0.098 RESID 70 (W): C 176.090 176.090 177.536 -1.446 RESID 70 (W): CA 58.530 58.530 59.153 -0.623 RESID 70 (W): CB 27.550 27.550 27.943 -0.393 RESID 70 (W): H 8.172 8.172 7.165 1.007 RESID 71 (L): N 125.263 125.263 121.012 4.251 RESID 71 (L): HA 3.240 3.240 3.656 -0.416 RESID 71 (L): C 178.306 178.306 178.110 0.196 RESID 71 (L): CA 57.610 57.610 57.150 0.460 RESID 71 (L): CB 41.190 41.190 40.767 0.423 RESID 71 (L): H 6.251 6.251 6.980 -0.729 RESID 72 (F): N 117.630 117.630 119.281 -1.651 RESID 72 (F): HA 3.813 3.813 3.979 -0.166 RESID 72 (F): C 178.797 178.797 177.321 1.476 RESID 72 (F): CA 62.571 62.571 61.303 1.268 RESID 72 (F): CB 38.810 38.810 38.999 -0.189 RESID 72 (F): H 6.996 6.996 7.007 -0.011 RESID 73 (Q): N 117.950 117.950 118.100 -0.150 RESID 73 (Q): HA 4.066 4.066 3.846 0.220 RESID 73 (Q): C 179.341 179.341 178.217 1.124 RESID 73 (Q): CA 59.090 59.090 59.208 -0.118 RESID 73 (Q): CB 28.250 28.250 28.706 -0.456 RESID 73 (Q): H 8.415 8.415 8.456 -0.041 RESID 74 (L): N 122.275 122.275 122.395 -0.120 RESID 74 (L): HA 4.070 4.070 3.966 0.104 RESID 74 (L): C 177.889 177.889 178.218 -0.329 RESID 74 (L): CA 58.570 58.570 57.845 0.725 RESID 74 (L): CB 42.180 42.180 41.725 0.455 RESID 74 (L): H 8.365 8.365 8.046 0.319 RESID 75 (L): N 118.123 118.123 119.207 -1.084 RESID 75 (L): HA 3.727 3.727 3.672 0.055 RESID 75 (L): C 180.172 180.172 178.953 1.219 RESID 75 (L): CA 58.453 58.453 58.407 0.046 RESID 75 (L): CB 42.340 42.340 40.999 1.341 RESID 75 (L): H 8.210 8.210 8.527 -0.317 RESID 76 (N): N 117.960 117.960 117.745 0.215 RESID 76 (N): HA 4.375 4.375 4.086 0.289 RESID 76 (N): C 176.582 176.582 177.044 -0.462 RESID 76 (N): CA 56.960 56.960 56.143 0.817 RESID 76 (N): CB 38.950 38.950 37.812 1.138 RESID 76 (N): H 8.363 8.363 8.227 0.136 RESID 77 (A): N 121.740 121.740 122.459 -0.719 RESID 77 (A): HA 4.167 4.167 4.006 0.161 RESID 77 (A): C 179.988 179.988 179.824 0.164 RESID 77 (A): CA 55.560 55.560 54.997 0.563 RESID 77 (A): CB 17.330 17.330 18.255 -0.925 RESID 77 (A): H 8.385 8.385 8.112 0.273 RESID 78 (L): N 116.550 116.550 117.786 -1.236 RESID 78 (L): HA 3.653 3.653 3.674 -0.021 RESID 78 (L): C 177.576 177.576 179.011 -1.435 RESID 78 (L): CA 58.984 58.984 57.696 1.288 RESID 78 (L): CB 42.010 42.010 41.989 0.021 RESID 78 (L): H 7.965 7.965 8.378 -0.413 RESID 79 (T): N 113.220 113.220 113.433 -0.213 RESID 79 (T): HA 3.807 3.807 4.087 -0.280 RESID 79 (T): C 176.163 176.163 176.150 0.013 RESID 79 (T): CA 66.980 66.980 65.794 1.185 RESID 79 (T): CB 69.240 69.240 69.126 0.113 RESID 79 (T): H 7.565 7.565 7.911 -0.346 RESID 80 (V): N 110.800 110.800 114.084 -3.284 RESID 80 (V): HA 4.509 4.509 4.125 0.384 RESID 80 (V): C 176.751 176.751 176.783 -0.032 RESID 80 (V): CA 60.890 60.890 62.181 -1.291 RESID 80 (V): CB 32.005 32.005 31.477 0.528 RESID 80 (V): H 7.792 7.792 7.750 0.042 RESID 81 (G): N 112.910 112.910 109.622 3.288 RESID 81 (G): C 173.874 173.874 174.205 -0.331 RESID 81 (G): CA 47.280 47.280 45.734 1.546 RESID 81 (G): H 7.506 7.506 7.406 0.100 RESID 82 (D): N 119.112 119.112 120.072 -0.960 RESID 82 (D): HA 4.840 4.840 4.867 -0.027 RESID 82 (D): C 175.706 175.706 175.890 -0.184 RESID 82 (D): CA 51.920 51.920 51.999 -0.079 RESID 82 (D): CB 39.950 39.950 39.799 0.151 RESID 82 (D): H 8.254 8.254 7.931 0.323 RESID 83 (F): N 123.870 123.870 124.411 -0.541 RESID 83 (F): HA 3.828 3.828 4.056 -0.228 RESID 83 (F): C 177.950 177.950 177.477 0.473 RESID 83 (F): CA 62.570 62.570 62.157 0.413 RESID 83 (F): CB 39.120 39.120 39.076 0.044 RESID 83 (F): H 8.025 8.025 8.175 -0.150 RESID 84 (D): N 119.583 119.583 119.419 0.164 RESID 84 (D): HA 4.522 4.522 4.467 0.055 RESID 84 (D): C 179.005 179.005 178.641 0.364 RESID 84 (D): CA 57.660 57.660 57.637 0.023 RESID 84 (D): CB 40.560 40.560 40.916 -0.356 RESID 84 (D): H 8.464 8.464 8.179 0.285 RESID 85 (K): N 122.200 122.200 119.535 2.665 RESID 85 (K): HA 4.092 4.092 4.085 0.007 RESID 85 (K): C 178.580 178.580 178.980 -0.400 RESID 85 (K): CA 58.250 58.250 58.660 -0.410 RESID 85 (K): CB 32.310 32.310 32.204 0.106 RESID 85 (K): H 8.009 8.009 8.463 -0.454 RESID 86 (F): N 118.590 118.590 121.057 -2.467 RESID 86 (F): HA 3.836 3.836 4.060 -0.224 RESID 86 (F): C 175.649 175.649 176.701 -1.052 RESID 86 (F): CA 62.410 62.410 61.384 1.026 RESID 86 (F): CB 40.080 40.080 38.838 1.242 RESID 86 (F): H 8.331 8.331 8.719 -0.388 RESID 87 (D): N 117.790 117.790 119.531 -1.741 RESID 87 (D): HA 4.198 4.198 4.079 0.119 RESID 87 (D): C 178.542 178.542 178.594 -0.052 RESID 87 (D): CA 57.840 57.840 57.765 0.075 RESID 87 (D): CB 41.890 41.890 40.621 1.269 RESID 87 (D): H 8.560 8.560 8.666 -0.106 RESID 88 (S): N 112.940 112.940 115.031 -2.091 RESID 88 (S): HA 4.153 4.153 4.162 -0.009 RESID 88 (S): C 176.823 176.823 175.836 0.987 RESID 88 (S): CA 61.590 61.590 61.256 0.334 RESID 88 (S): CB 63.085 63.085 63.253 -0.168 RESID 88 (S): H 7.757 7.757 7.804 -0.047 RESID 89 (L): N 121.710 121.710 120.316 1.394 RESID 89 (L): HA 4.168 4.168 4.094 0.074 RESID 89 (L): C 180.006 180.006 178.132 1.874 RESID 89 (L): CA 57.830 57.830 57.561 0.269 RESID 89 (L): CB 43.380 43.380 42.151 1.229 RESID 89 (L): H 8.173 8.173 7.272 0.901 RESID 90 (I): N 119.830 119.830 120.547 -0.717 RESID 90 (I): HA 3.545 3.545 3.435 0.110 RESID 90 (I): C 177.083 177.083 178.506 -1.423 RESID 90 (I): CA 62.910 62.910 64.366 -1.456 RESID 90 (I): CB 36.080 36.080 36.466 -0.386 RESID 90 (I): H 8.424 8.424 8.358 0.066 RESID 91 (K): N 117.980 117.980 117.664 0.316 RESID 91 (K): HA 3.901 3.901 3.962 -0.061 RESID 91 (K): C 178.803 178.803 177.978 0.825 RESID 91 (K): CA 59.510 59.510 59.142 0.368 RESID 91 (K): CB 32.760 32.760 32.342 0.418 RESID 91 (K): H 7.569 7.569 8.157 -0.588 RESID 92 (V): N 115.450 115.450 118.337 -2.887 RESID 92 (V): HA 3.928 3.928 3.945 -0.017 RESID 92 (V): C 177.767 177.767 177.482 0.285 RESID 92 (V): CA 64.550 64.550 65.270 -0.720 RESID 92 (V): CB 32.790 32.790 32.944 -0.154 RESID 92 (V): H 7.432 7.432 7.582 -0.150 RESID 93 (Q): N 117.250 117.250 119.338 -2.088 RESID 93 (Q): HA 3.997 3.997 3.974 0.023 RESID 93 (Q): C 178.756 178.756 178.818 -0.062 RESID 93 (Q): CA 57.560 57.560 57.812 -0.252 RESID 93 (Q): CB 28.670 28.670 28.395 0.275 RESID 93 (Q): H 8.127 8.127 8.527 -0.400 RESID 94 (I): N 118.013 118.013 119.943 -1.930 RESID 94 (I): HA 3.640 3.640 3.744 -0.104 RESID 94 (I): C 176.252 176.252 178.659 -2.407 RESID 94 (I): CA 64.980 64.980 63.764 1.216 RESID 94 (I): CB 37.130 37.130 36.865 0.265 RESID 94 (I): H 8.390 8.390 7.397 0.993 RESID 95 (S): N 112.220 112.220 116.207 -3.987 RESID 95 (S): HA 4.158 4.158 4.135 0.023 RESID 95 (S): C 174.893 174.893 175.813 -0.920 RESID 95 (S): CA 59.890 59.890 61.003 -1.113 RESID 95 (S): CB 63.170 63.170 62.890 0.280 RESID 95 (S): H 7.227 7.227 8.268 -1.041 RESID 96 (K): N 119.000 119.000 118.751 0.249 RESID 96 (K): HA 4.325 4.325 4.101 0.224 RESID 96 (K): C 175.903 175.903 176.205 -0.302 RESID 96 (K): CA 56.600 56.600 57.543 -0.943 RESID 96 (K): CB 33.940 33.940 33.020 0.920 RESID 96 (K): H 7.250 7.250 7.627 -0.377 RESID 97 (I): N 120.530 120.530 120.047 0.483 RESID 97 (I): HA 4.599 4.599 4.549 0.050 RESID 97 (I): C 173.784 173.784 174.118 -0.334 RESID 97 (I): CA 57.412 57.412 57.808 -0.396 RESID 97 (I): CB 37.560 37.560 40.027 -2.467 RESID 97 (I): H 7.713 7.713 7.427 0.286 RESID 98 (P): HA 4.293 4.293 4.275 0.018 RESID 98 (P): C 178.885 178.885 178.179 0.706 RESID 98 (P): CA 66.320 66.320 65.749 0.571 RESID 98 (P): CB 32.270 32.270 32.086 0.184 RESID 99 (I): N 115.600 115.600 118.934 -3.334 RESID 99 (I): HA 4.292 4.292 3.938 0.354 RESID 99 (I): C 177.025 177.025 177.474 -0.449 RESID 99 (I): CA 63.780 63.780 64.549 -0.769 RESID 99 (I): CB 38.080 38.080 38.011 0.069 RESID 99 (I): H 8.552 8.552 7.760 0.792 RESID 100 (L): N 119.430 119.430 120.684 -1.254 RESID 100 (L): HA 4.223 4.223 4.109 0.114 RESID 100 (L): C 178.223 178.223 179.236 -1.013 RESID 100 (L): CA 57.110 57.110 57.915 -0.805 RESID 100 (L): CB 42.220 42.220 41.324 0.896 RESID 100 (L): H 7.404 7.404 7.630 -0.226 RESID 101 (A): N 121.390 121.390 121.029 0.361 RESID 101 (A): HA 3.917 3.917 4.006 -0.089 RESID 101 (A): C 181.827 181.827 180.104 1.723 RESID 101 (A): CA 55.410 55.410 54.835 0.575 RESID 101 (A): CB 17.950 17.950 18.305 -0.355 RESID 101 (A): H 7.839 7.839 8.207 -0.368 RESID 102 (Q): N 115.470 115.470 116.433 -0.963 RESID 102 (Q): HA 4.077 4.077 4.048 0.029 RESID 102 (Q): C 176.572 176.572 176.887 -0.315 RESID 102 (Q): CA 57.580 57.580 57.961 -0.381 RESID 102 (Q): CB 28.630 28.630 29.075 -0.445 RESID 102 (Q): H 8.276 8.276 7.768 0.508 RESID 103 (H): N 115.980 115.980 114.941 1.039 RESID 103 (H): HA 5.124 5.124 4.972 0.152 RESID 103 (H): C 175.326 175.326 174.881 0.445 RESID 103 (H): CA 56.350 56.350 54.935 1.415 RESID 103 (H): CB 30.990 30.990 29.465 1.525 RESID 103 (H): H 7.450 7.450 7.664 -0.214 RESID 104 (E): N 122.920 122.920 121.985 0.935 RESID 104 (E): HA 3.813 3.813 3.958 -0.145 RESID 104 (E): C 177.960 177.960 178.089 -0.129 RESID 104 (E): CA 61.510 61.510 61.087 0.423 RESID 104 (E): CB 29.500 29.500 29.650 -0.150 RESID 104 (E): H 7.332 7.332 7.591 -0.259 RESID 105 (S): N 113.180 113.180 115.034 -1.854 RESID 105 (S): HA 4.234 4.234 4.285 -0.051 RESID 105 (S): C 177.512 177.512 176.497 1.015 RESID 105 (S): CA 62.100 62.100 61.079 1.021 RESID 105 (S): CB 62.100 62.100 62.633 -0.533 RESID 105 (S): H 8.931 8.931 8.590 0.341 RESID 106 (F): N 123.770 123.770 122.239 1.531 RESID 106 (F): HA 4.427 4.427 4.543 -0.116 RESID 106 (F): C 178.007 178.007 176.706 1.301 RESID 106 (F): CA 61.390 61.390 59.965 1.425 RESID 106 (F): CB 39.130 39.130 39.114 0.016 RESID 106 (F): H 8.040 8.040 8.120 -0.080 RESID 107 (L): N 121.397 121.397 121.596 -0.199 RESID 107 (L): HA 4.006 4.006 3.833 0.173 RESID 107 (L): C 178.165 178.165 178.994 -0.829 RESID 107 (L): CA 58.280 58.280 57.994 0.286 RESID 107 (L): CB 42.169 42.169 41.389 0.780 RESID 107 (L): H 8.481 8.481 8.742 -0.261 RESID 108 (R): N 117.450 117.450 119.887 -2.437 RESID 108 (R): HA 4.139 4.139 4.012 0.127 RESID 108 (R): C 178.343 178.343 178.390 -0.047 RESID 108 (R): CA 59.580 59.580 60.164 -0.584 RESID 108 (R): CB 29.170 29.170 30.088 -0.918 RESID 108 (R): H 8.480 8.480 8.330 0.150 RESID 109 (Q): N 119.098 119.098 118.499 0.599 RESID 109 (Q): HA 4.075 4.075 3.977 0.098 RESID 109 (Q): CA 59.295 59.295 59.170 0.125 RESID 109 (Q): CB 29.508 29.508 28.546 0.962 RESID 109 (Q): H 7.886 7.886 8.276 -0.390 RESID 110 (K): N 121.110 121.110 121.006 0.104 RESID 110 (K): HA 3.988 3.988 3.873 0.115 RESID 110 (K): C 178.368 178.368 178.627 -0.259 RESID 110 (K): CA 61.550 61.550 58.699 2.851 RESID 110 (K): CB 30.260 30.260 31.631 -1.371 RESID 110 (K): H 8.356 8.356 7.886 0.470 RESID 111 (I): N 116.870 116.870 119.995 -3.125 RESID 111 (I): HA 3.898 3.898 3.638 0.260 RESID 111 (I): C 178.036 178.036 177.029 1.007 RESID 111 (I): CA 65.101 65.101 64.064 1.037 RESID 111 (I): CB 36.915 36.915 37.249 -0.334 RESID 111 (I): H 7.848 7.848 7.961 -0.113 RESID 112 (C): N 123.990 123.990 118.637 5.353 RESID 112 (C): HA 4.081 4.081 4.305 -0.224 RESID 112 (C): C 176.276 176.276 176.779 -0.503 RESID 112 (C): CA 65.400 65.400 63.994 1.406 RESID 112 (C): CB 27.370 27.370 27.569 -0.199 RESID 112 (C): H 7.473 7.473 7.279 0.194 RESID 113 (L): N 120.218 120.218 121.431 -1.213 RESID 113 (L): HA 3.843 3.843 3.756 0.087 RESID 113 (L): C 178.584 178.584 178.947 -0.363 RESID 113 (L): CA 58.520 58.520 58.656 -0.136 RESID 113 (L): CB 42.550 42.550 41.703 0.847 RESID 113 (L): H 8.443 8.443 8.676 -0.233 RESID 114 (M): N 116.910 116.910 117.764 -0.854 RESID 114 (M): HA 3.952 3.952 4.211 -0.259 RESID 114 (M): C 178.724 178.724 178.100 0.624 RESID 114 (M): CA 60.070 60.070 59.546 0.524 RESID 114 (M): CB 32.910 32.910 32.599 0.311 RESID 114 (M): H 8.840 8.840 8.507 0.333 RESID 115 (T): N 115.670 115.670 116.944 -1.274 RESID 115 (T): HA 4.083 4.083 4.061 0.022 RESID 115 (T): C 177.434 177.434 176.724 0.710 RESID 115 (T): CA 66.740 66.740 67.117 -0.377 RESID 115 (T): CB 68.630 68.630 68.676 -0.046 RESID 115 (T): H 8.095 8.095 8.084 0.011 RESID 116 (L): N 125.420 125.420 123.679 1.741 RESID 116 (L): HA 3.855 3.855 4.097 -0.242 RESID 116 (L): C 176.903 176.903 178.292 -1.389 RESID 116 (L): CA 58.936 58.936 58.165 0.771 RESID 116 (L): CB 41.676 41.676 41.669 0.007 RESID 116 (L): H 8.164 8.164 7.964 0.200 RESID 117 (I): N 114.740 114.740 119.023 -4.283 RESID 117 (I): HA 3.619 3.619 3.453 0.166 RESID 117 (I): C 177.806 177.806 177.893 -0.087 RESID 117 (I): CA 64.590 64.590 65.855 -1.265 RESID 117 (I): CB 36.360 36.360 37.351 -0.991 RESID 117 (I): H 8.032 8.032 8.238 -0.206 RESID 118 (E): N 121.200 121.200 120.715 0.485 RESID 118 (E): HA 4.200 4.200 3.906 0.294 RESID 118 (E): C 178.314 178.314 178.932 -0.618 RESID 118 (E): CA 59.980 59.980 60.183 -0.203 RESID 118 (E): CB 29.380 29.380 29.688 -0.308 RESID 118 (E): H 8.176 8.176 8.690 -0.514 RESID 119 (T): N 114.460 114.460 116.835 -2.375 RESID 119 (T): HA 3.917 3.917 4.013 -0.096 RESID 119 (T): C 175.551 175.551 177.070 -1.519 RESID 119 (T): CA 67.470 67.470 67.037 0.433 RESID 119 (T): CB 69.110 69.110 68.641 0.469 RESID 119 (T): H 8.008 8.008 8.217 -0.209 RESID 120 (V): N 118.050 118.050 121.371 -3.321 RESID 120 (V): HA 3.620 3.620 3.707 -0.087 RESID 120 (V): C 178.213 178.213 177.900 0.313 RESID 120 (V): CA 66.020 66.020 66.687 -0.667 RESID 120 (V): CB 31.830 31.830 31.405 0.425 RESID 120 (V): H 7.800 7.800 8.359 -0.559 RESID 121 (F): N 118.360 118.360 121.102 -2.742 RESID 121 (F): HA 4.220 4.220 4.114 0.106 RESID 121 (F): C 178.739 178.739 177.814 0.925 RESID 121 (F): CA 61.540 61.540 61.789 -0.249 RESID 121 (F): CB 40.130 40.130 39.316 0.814 RESID 121 (F): H 8.370 8.370 8.358 0.012 RESID 122 (V): N 118.710 118.710 117.301 1.409 RESID 122 (V): HA 3.625 3.625 3.815 -0.190 RESID 122 (V): C 178.247 178.247 177.364 0.883 RESID 122 (V): CA 65.850 65.850 65.754 0.096 RESID 122 (V): CB 31.881 31.881 31.147 0.734 RESID 122 (V): H 8.959 8.959 8.825 0.134 RESID 123 (K): N 115.960 115.960 117.967 -2.007 RESID 123 (K): HA 4.316 4.316 4.270 0.046 RESID 123 (K): C 176.148 176.148 175.784 0.364 RESID 123 (K): CA 56.530 56.530 55.949 0.581 RESID 123 (K): CB 32.030 32.030 32.030 -0.000 RESID 123 (K): H 7.688 7.688 7.928 -0.240 RESID 124 (N): N 117.440 117.440 116.943 0.497 RESID 124 (N): HA 4.344 4.344 4.264 0.080 RESID 124 (N): C 174.205 174.205 174.798 -0.593 RESID 124 (N): CA 53.920 53.920 53.780 0.140 RESID 124 (N): CB 37.070 37.070 37.258 -0.188 RESID 124 (N): H 7.560 7.560 7.631 -0.071 RESID 125 (I): N 116.780 116.780 117.660 -0.880 RESID 125 (I): HA 4.110 4.110 4.009 0.101 RESID 125 (I): C 175.909 175.909 175.620 0.289 RESID 125 (I): CA 61.570 61.570 62.259 -0.689 RESID 125 (I): CB 39.970 39.970 38.400 1.570 RESID 125 (I): H 7.658 7.658 8.040 -0.382 RESID 126 (R): N 122.400 122.400 121.468 0.932 RESID 126 (R): HA 4.631 4.631 4.525 0.106 RESID 126 (R): C 175.296 175.296 175.760 -0.464 RESID 126 (R): CA 55.210 55.210 55.774 -0.564 RESID 126 (R): CB 31.217 31.217 31.704 -0.487 RESID 126 (R): H 8.658 8.658 8.445 0.213 RESID 127 (M): N 119.870 119.870 119.081 0.789 RESID 127 (M): HA 5.412 5.412 5.270 0.142 RESID 127 (M): C 174.169 174.169 173.962 0.207 RESID 127 (M): CA 55.130 55.130 54.499 0.631 RESID 127 (M): CB 35.300 35.300 35.690 -0.390 RESID 127 (M): H 7.487 7.487 7.674 -0.187 RESID 128 (L): N 124.940 124.940 124.279 0.661 RESID 128 (L): HA 4.890 4.890 4.971 -0.081 RESID 128 (L): C 174.857 174.857 174.498 0.359 RESID 128 (L): CA 54.170 54.170 53.801 0.369 RESID 128 (L): CB 46.090 46.090 47.190 -1.100 RESID 128 (L): H 8.961 8.961 9.008 -0.047 RESID 129 (S): N 119.080 119.080 114.632 4.448 RESID 129 (S): HA 5.503 5.503 5.210 0.293 RESID 129 (S): C 176.225 176.225 175.516 0.709 RESID 129 (S): CA 56.630 56.630 57.016 -0.386 RESID 129 (S): CB 66.030 66.030 65.272 0.758 RESID 129 (S): H 9.512 9.512 8.271 1.241 RESID 130 (F): N 120.530 120.530 123.797 -3.267 RESID 130 (F): HA 4.440 4.440 4.137 0.303 RESID 130 (F): C 179.046 179.046 177.686 1.360 RESID 130 (F): CA 58.730 58.730 60.011 -1.281 RESID 130 (F): CB 36.520 36.520 38.073 -1.553 RESID 130 (F): H 8.712 8.712 9.319 -0.607 RESID 131 (E): N 121.180 121.180 119.789 1.391 RESID 131 (E): HA 4.025 4.025 3.923 0.102 RESID 131 (E): C 178.039 178.039 178.000 0.039 RESID 131 (E): CA 59.870 59.870 59.934 -0.064 RESID 131 (E): CB 29.470 29.470 29.031 0.439 RESID 131 (E): H 8.961 8.961 8.702 0.259 RESID 132 (D): N 120.930 120.930 119.253 1.677 RESID 132 (D): HA 4.397 4.397 4.524 -0.127 RESID 132 (D): C 180.369 180.369 178.779 1.590 RESID 132 (D): CA 57.690 57.690 56.754 0.936 RESID 132 (D): CB 40.740 40.740 40.776 -0.036 RESID 132 (D): H 8.369 8.369 7.670 0.699 RESID 133 (I): N 120.360 120.360 120.507 -0.147 RESID 133 (I): HA 3.509 3.509 3.648 -0.139 RESID 133 (I): C 178.895 178.895 178.005 0.890 RESID 133 (I): CA 66.280 66.280 65.081 1.199 RESID 133 (I): CB 37.530 37.530 37.861 -0.331 RESID 133 (I): H 8.062 8.062 8.381 -0.319 RESID 134 (S): N 120.050 120.050 117.070 2.980 RESID 134 (S): HA 4.074 4.074 4.214 -0.140 RESID 134 (S): C 176.934 176.934 176.090 0.844 RESID 134 (S): CA 61.240 61.240 61.557 -0.317 RESID 134 (S): CB 63.400 63.400 62.937 0.463 RESID 134 (S): H 8.823 8.823 8.468 0.355 RESID 135 (K): N 119.060 119.060 121.122 -2.062 RESID 135 (K): HA 3.930 3.930 3.859 0.071 RESID 135 (K): C 178.986 178.986 178.353 0.633 RESID 135 (K): CA 59.270 59.270 58.880 0.390 RESID 135 (K): CB 32.470 32.470 32.342 0.128 RESID 135 (K): H 8.258 8.258 7.726 0.532 RESID 136 (A): N 118.350 118.350 119.206 -0.856 RESID 136 (A): HA 4.202 4.202 4.147 0.055 RESID 136 (A): C 178.653 178.653 178.153 0.500 RESID 136 (A): CA 54.480 54.480 54.172 0.308 RESID 136 (A): CB 18.841 18.841 18.967 -0.126 RESID 136 (A): H 7.538 7.538 7.776 -0.238 RESID 137 (T): N 101.770 101.770 108.041 -6.271 RESID 137 (T): HA 4.274 4.274 4.279 -0.005 RESID 137 (T): C 172.932 172.932 174.686 -1.754 RESID 137 (T): CA 61.990 61.990 62.058 -0.068 RESID 137 (T): CB 71.200 71.200 71.077 0.123 RESID 137 (T): H 7.777 7.777 7.488 0.289 RESID 138 (H): N 113.660 113.660 116.161 -2.501 RESID 138 (H): HA 3.959 3.959 4.101 -0.142 RESID 138 (H): C 173.700 173.700 173.946 -0.246 RESID 138 (H): CA 56.330 56.330 57.595 -1.265 RESID 138 (H): CB 25.410 25.410 26.283 -0.873 RESID 138 (H): H 7.567 7.567 8.092 -0.525 RESID 139 (L): N 120.070 120.070 120.315 -0.245 RESID 139 (L): HA 4.843 4.843 4.831 0.012 RESID 139 (L): C 174.376 174.376 175.520 -1.144 RESID 139 (L): CA 51.870 51.870 52.023 -0.153 RESID 139 (L): CB 44.750 44.750 42.282 2.467 RESID 139 (L): H 7.513 7.513 7.334 0.179 RESID 140 (P): HA 4.391 4.391 4.608 -0.217 RESID 140 (P): C 177.985 177.985 178.283 -0.298 RESID 140 (P): CA 62.390 62.390 62.479 -0.089 RESID 140 (P): CB 32.070 32.070 32.491 -0.421 RESID 141 (K): N 123.930 123.930 121.269 2.661 RESID 141 (K): HA 3.819 3.819 3.816 0.003 RESID 141 (K): C 178.083 178.083 178.169 -0.086 RESID 141 (K): CA 60.830 60.830 60.893 -0.063 RESID 141 (K): CB 31.890 31.890 32.153 -0.263 RESID 141 (K): H 8.950 8.950 8.768 0.182 RESID 142 (D): N 114.510 114.510 116.069 -1.559 RESID 142 (D): HA 4.495 4.495 4.458 0.037 RESID 142 (D): C 176.656 176.656 177.153 -0.497 RESID 142 (D): CA 55.590 55.590 56.738 -1.148 RESID 142 (D): CB 39.740 39.740 40.787 -1.047 RESID 142 (D): H 8.491 8.491 8.540 -0.049 RESID 143 (N): N 116.400 116.400 115.728 0.672 RESID 143 (N): HA 5.066 5.066 4.841 0.225 RESID 143 (N): C 175.954 175.954 176.853 -0.899 RESID 143 (N): CA 53.220 53.220 53.855 -0.634 RESID 143 (N): CB 40.950 40.950 40.218 0.732 RESID 143 (N): H 8.191 8.191 7.945 0.246 RESID 144 (V): N 120.490 120.490 122.095 -1.605 RESID 144 (V): HA 3.323 3.323 3.406 -0.083 RESID 144 (V): C 176.423 176.423 176.731 -0.308 RESID 144 (V): CA 66.990 66.990 67.170 -0.180 RESID 144 (V): CB 31.440 31.440 31.479 -0.039 RESID 144 (V): H 7.472 7.472 8.168 -0.696 RESID 145 (E): N 122.340 122.340 119.186 3.154 RESID 145 (E): HA 3.261 3.261 3.421 -0.160 RESID 145 (E): C 177.853 177.853 178.637 -0.784 RESID 145 (E): CA 60.830 60.830 59.898 0.932 RESID 145 (E): CB 28.810 28.810 29.198 -0.388 RESID 145 (E): H 9.141 9.141 7.464 1.677 RESID 146 (H): N 116.970 116.970 117.116 -0.146 RESID 146 (H): HA 4.174 4.174 4.286 -0.112 RESID 146 (H): C 177.947 177.947 177.378 0.569 RESID 146 (H): CA 59.540 59.540 59.455 0.086 RESID 146 (H): CB 30.450 30.450 29.977 0.473 RESID 146 (H): H 8.162 8.162 8.170 -0.008 RESID 147 (L): N 120.670 120.670 121.064 -0.394 RESID 147 (L): HA 3.960 3.960 4.121 -0.161 RESID 147 (L): C 178.427 178.427 179.008 -0.581 RESID 147 (L): CA 58.270 58.270 58.103 0.167 RESID 147 (L): CB 41.736 41.736 41.602 0.134 RESID 147 (L): H 7.336 7.336 8.023 -0.687 RESID 148 (V): N 118.060 118.060 115.925 2.135 RESID 148 (V): HA 3.223 3.223 3.680 -0.457 RESID 148 (V): C 177.801 177.801 178.288 -0.487 RESID 148 (V): CA 66.961 66.961 65.673 1.288 RESID 148 (V): CB 31.010 31.010 30.838 0.172 RESID 148 (V): H 8.172 8.172 8.243 -0.071 RESID 149 (M): N 117.770 117.770 119.614 -1.844 RESID 149 (M): HA 4.123 4.123 4.057 0.066 RESID 149 (M): C 179.823 179.823 178.506 1.317 RESID 149 (M): CA 58.630 58.630 59.148 -0.518 RESID 149 (M): CB 31.496 31.496 32.016 -0.519 RESID 149 (M): H 8.585 8.585 7.917 0.668 RESID 150 (R): N 121.900 121.900 118.965 2.935 RESID 150 (R): HA 4.094 4.094 4.074 0.020 RESID 150 (R): C 177.928 177.928 178.278 -0.350 RESID 150 (R): CA 58.150 58.150 59.221 -1.071 RESID 150 (R): CB 28.750 28.750 29.688 -0.938 RESID 150 (R): H 8.160 8.160 8.224 -0.064 RESID 151 (A): N 121.710 121.710 121.170 0.540 RESID 151 (A): HA 3.798 3.798 4.090 -0.292 RESID 151 (A): C 179.518 179.518 179.709 -0.191 RESID 151 (A): CA 55.740 55.740 54.966 0.774 RESID 151 (A): CB 17.890 17.890 17.986 -0.096 RESID 151 (A): H 8.165 8.165 7.546 0.619 RESID 152 (I): N 118.590 118.590 118.401 0.189 RESID 152 (I): HA 4.382 4.382 3.723 0.659 RESID 152 (I): C 181.439 181.439 179.055 2.384 RESID 152 (I): CA 64.560 64.560 64.375 0.185 RESID 152 (I): CB 38.700 38.700 37.871 0.829 RESID 152 (I): H 8.331 8.331 7.539 0.792 RESID 153 (S): N 120.250 120.250 116.803 3.447 RESID 153 (S): HA 4.279 4.279 4.164 0.115 RESID 153 (S): C 176.745 176.745 176.004 0.741 RESID 153 (S): CA 62.040 62.040 61.140 0.900 RESID 153 (S): CB 62.930 62.930 63.276 -0.346 RESID 153 (S): H 8.756 8.756 7.969 0.787 RESID 154 (L): N 119.480 119.480 117.416 2.064 RESID 154 (L): HA 4.345 4.345 4.215 0.130 RESID 154 (L): C 177.351 177.351 177.408 -0.057 RESID 154 (L): CA 55.455 55.455 55.563 -0.108 RESID 154 (L): CB 44.000 44.000 42.106 1.894 RESID 154 (L): H 8.129 8.129 7.844 0.285 RESID 155 (G): N 106.990 106.990 106.856 0.134 RESID 155 (G): C 174.867 174.867 175.469 -0.602 RESID 155 (G): CA 45.800 45.800 46.394 -0.594 RESID 155 (G): H 8.023 8.023 7.826 0.197 RESID 156 (L): N 116.510 116.510 118.267 -1.757 RESID 156 (L): HA 4.260 4.260 4.148 0.112 RESID 156 (L): C 175.387 175.387 176.261 -0.874 RESID 156 (L): CA 55.930 55.930 56.234 -0.304 RESID 156 (L): CB 43.220 43.220 42.331 0.889 RESID 156 (L): H 8.101 8.101 7.556 0.545 RESID 157 (L): N 112.790 112.790 111.358 1.432 RESID 157 (L): HA 5.000 5.000 4.945 0.055 RESID 157 (L): C 175.382 175.382 175.438 -0.056 RESID 157 (L): CA 53.640 53.640 52.850 0.790 RESID 157 (L): CB 46.560 46.560 45.599 0.961 RESID 157 (L): H 7.194 7.194 7.306 -0.112 RESID 158 (K): N 121.010 121.010 121.303 -0.293 RESID 158 (K): HA 4.795 4.795 4.754 0.041 RESID 158 (K): C 175.461 175.461 175.456 0.005 RESID 158 (K): CA 56.060 56.060 55.621 0.439 RESID 158 (K): CB 36.190 36.190 33.442 2.748 RESID 158 (K): H 9.056 9.056 8.960 0.096 RESID 159 (G): N 109.800 109.800 110.960 -1.160 RESID 159 (G): C 170.992 170.992 172.996 -2.004 RESID 159 (G): CA 46.140 46.140 45.290 0.850 RESID 159 (G): H 8.287 8.287 8.051 0.236 RESID 160 (S): N 112.940 112.940 115.044 -2.104 RESID 160 (S): HA 4.780 4.780 4.733 0.047 RESID 160 (S): C 172.525 172.525 173.368 -0.843 RESID 160 (S): CA 56.840 56.840 57.471 -0.631 RESID 160 (S): CB 65.660 65.660 65.957 -0.297 RESID 160 (S): H 8.847 8.847 8.865 -0.018 RESID 161 (I): N 123.020 123.020 124.767 -1.747 RESID 161 (I): HA 4.406 4.406 4.124 0.282 RESID 161 (I): C 174.457 174.457 175.781 -1.324 RESID 161 (I): CA 61.419 61.419 61.387 0.032 RESID 161 (I): CB 40.228 40.228 38.675 1.553 RESID 161 (I): H 8.867 8.867 8.741 0.126 RESID 162 (D): N 128.130 128.130 126.091 2.039 RESID 162 (D): HA 4.916 4.916 4.987 -0.071 RESID 162 (D): C 176.575 176.575 176.522 0.053 RESID 162 (D): CA 51.740 51.740 52.898 -1.158 RESID 162 (D): CB 41.140 41.140 40.951 0.189 RESID 162 (D): H 8.955 8.955 8.657 0.298 RESID 163 (Q): N 123.480 123.480 120.361 3.119 RESID 163 (Q): HA 3.853 3.853 3.740 0.113 RESID 163 (Q): C 177.627 177.627 177.558 0.069 RESID 163 (Q): CA 59.210 59.210 58.660 0.550 RESID 163 (Q): CB 28.920 28.920 28.450 0.471 RESID 163 (Q): H 8.982 8.982 8.803 0.179 RESID 164 (V): N 119.220 119.220 121.172 -1.952 RESID 164 (V): HA 3.683 3.683 3.721 -0.038 RESID 164 (V): C 177.519 177.519 177.278 0.241 RESID 164 (V): CA 65.770 65.770 64.582 1.188 RESID 164 (V): CB 31.930 31.930 31.500 0.430 RESID 164 (V): H 7.974 7.974 8.300 -0.326 RESID 165 (N): N 114.430 114.430 114.421 0.009 RESID 165 (N): HA 4.601 4.601 4.806 -0.205 RESID 165 (N): C 172.795 172.795 174.092 -1.297 RESID 165 (N): CA 52.900 52.900 52.632 0.269 RESID 165 (N): CB 38.830 38.830 38.941 -0.111 RESID 165 (N): H 7.502 7.502 7.630 -0.128 RESID 166 (E): N 116.970 116.970 115.074 1.896 RESID 166 (E): HA 2.014 2.014 2.909 -0.895 RESID 166 (E): C 174.562 174.562 173.895 0.667 RESID 166 (E): CA 56.228 56.228 56.837 -0.609 RESID 166 (E): CB 26.816 26.816 26.775 0.041 RESID 166 (E): H 7.268 7.268 7.746 -0.478 RESID 167 (L): N 117.360 117.360 115.934 1.426 RESID 167 (L): HA 4.998 4.998 5.108 -0.110 RESID 167 (L): C 175.659 175.659 175.798 -0.139 RESID 167 (L): CA 53.670 53.670 52.990 0.679 RESID 167 (L): CB 47.310 47.310 46.355 0.955 RESID 167 (L): H 7.699 7.699 7.520 0.179 RESID 168 (V): N 125.350 125.350 117.853 7.497 RESID 168 (V): HA 4.839 4.839 4.767 0.072 RESID 168 (V): C 174.792 174.792 174.801 -0.009 RESID 168 (V): CA 61.130 61.130 61.110 0.020 RESID 168 (V): CB 34.349 34.349 36.010 -1.661 RESID 168 (V): H 9.445 9.445 8.895 0.550 RESID 169 (T): N 123.020 123.020 122.515 0.505 RESID 169 (T): HA 4.869 4.869 5.133 -0.264 RESID 169 (T): C 173.876 173.876 173.617 0.259 RESID 169 (T): CA 61.580 61.580 61.626 -0.045 RESID 169 (T): CB 69.750 69.750 70.236 -0.486 RESID 169 (T): H 8.824 8.824 9.062 -0.238 RESID 170 (I): N 126.700 126.700 127.076 -0.376 RESID 170 (I): HA 4.542 4.542 4.229 0.313 RESID 170 (I): C 175.672 175.672 175.017 0.655 RESID 170 (I): CA 60.330 60.330 60.416 -0.086 RESID 170 (I): CB 39.610 39.610 39.511 0.099 RESID 170 (I): H 8.911 8.911 8.760 0.151 RESID 171 (S): N 122.780 122.780 119.516 3.264 RESID 171 (S): HA 4.670 4.670 4.795 -0.125 RESID 171 (S): C 174.700 174.700 173.718 0.982 RESID 171 (S): CA 58.280 58.280 59.316 -1.036 RESID 171 (S): CB 64.560 64.560 65.726 -1.166 RESID 171 (S): H 9.242 9.242 9.122 0.120 RESID 172 (W): N 123.970 123.970 120.506 3.464 RESID 172 (W): HA 4.635 4.635 4.894 -0.259 RESID 172 (W): C 172.618 172.618 173.446 -0.828 RESID 172 (W): CA 58.910 58.910 58.146 0.764 RESID 172 (W): CB 31.650 31.650 32.998 -1.348 RESID 172 (W): H 7.929 7.929 7.849 0.080 RESID 173 (V): N 123.660 123.660 123.131 0.529 RESID 173 (V): HA 4.130 4.130 4.138 -0.008 RESID 173 (V): C 170.746 170.746 173.298 -2.552 RESID 173 (V): CA 59.100 59.100 59.472 -0.372 RESID 173 (V): CB 35.220 35.220 34.444 0.776 RESID 173 (V): H 6.764 6.764 7.630 -0.866 RESID 174 (Q): N 126.430 126.430 127.035 -0.605 RESID 174 (Q): HA 3.606 3.606 4.097 -0.491 RESID 174 (Q): C 172.955 172.955 175.215 -2.260 RESID 174 (Q): CA 54.050 54.050 54.883 -0.833 RESID 174 (Q): CB 29.760 29.760 28.336 1.424 RESID 174 (Q): H 7.071 7.071 8.073 -1.002 RESID 175 (P): HA 3.861 3.861 3.898 -0.037 RESID 175 (P): C 175.955 175.955 177.046 -1.091 RESID 175 (P): CA 62.750 62.750 63.595 -0.845 RESID 175 (P): CB 32.400 32.400 31.702 0.698 N HA C CA CB H RESID 4 (D): ----- ----- -0.191 0.424 1.322 ----- RESID 5 (F): 2.423 -0.239 0.428 1.153 0.126 -0.941 RESID 6 (N): -4.048 -0.032 -0.338 -0.622 1.344 -0.906 RESID 7 (S): -4.200 0.150 1.331 -0.200 -0.202 0.159 RESID 8 (F): 0.339 -0.212 0.602 0.749 -0.336 0.638 RESID 9 (Y): 0.600 -0.058 -0.556 -0.235 -0.233 -1.082 RESID 10 (Y): -3.543 -0.039 2.770 0.612 -0.711 -0.805 RESID 11 (T): -1.651 0.225 ----- -0.648 0.784 0.252 RESID 12 (S): 2.375 -0.867 -0.610 0.469 -0.433 0.075 RESID 13 (L): -0.113 -0.147 2.137 0.978 -0.347 0.017 RESID 14 (L): -0.047 0.391 1.543 0.349 -0.129 -0.648 RESID 15 (Y): 3.060 0.075 -0.612 -0.268 -0.192 -0.263 RESID 16 (L): 1.091 0.045 1.221 -0.092 0.400 0.948 RESID 17 (S): 2.904 0.199 -0.695 0.685 -0.461 0.274 RESID 18 (T): -1.758 0.285 -0.860 -1.799 0.471 -0.346 RESID 19 (L): 0.648 0.144 1.283 -0.615 -0.176 -0.216 RESID 20 (E): 7.242 -0.146 1.012 1.075 -2.154 0.462 RESID 21 (P): ----- -0.021 -0.005 -0.085 -0.179 ----- RESID 22 (S): -1.363 0.156 -0.419 -1.844 0.211 -0.462 RESID 23 (T): 8.612 -0.182 -0.454 1.389 -1.302 0.100 RESID 24 (S): 2.612 0.514 0.544 -0.935 0.315 0.500 RESID 25 (I): 3.314 0.039 1.170 1.250 -1.768 -0.126 RESID 26 (T): 3.096 -0.121 0.171 0.955 1.040 0.363 RESID 27 (L): 1.430 -0.006 0.403 0.927 -0.263 0.272 RESID 28 (A): -1.425 0.197 -1.774 0.434 0.014 0.219 RESID 29 (E): 0.392 -0.037 0.546 0.132 0.593 -0.288 RESID 30 (R): 0.840 -0.055 -1.339 0.844 0.910 0.349 RESID 31 (Q): -1.325 0.015 -0.727 -0.202 0.104 0.201 RESID 32 (Q): -0.924 -0.187 -1.046 -0.193 -0.138 -0.068 RESID 33 (L): -1.631 0.332 0.649 0.424 0.272 -0.650 RESID 34 (A): -0.319 -0.242 0.669 0.350 0.863 -0.287 RESID 35 (Y): 0.895 -0.389 -0.761 1.129 0.035 0.113 RESID 36 (D): 0.698 0.159 1.852 0.335 -0.322 0.605 RESID 37 (L): 2.420 0.162 -0.251 0.053 0.847 0.522 RESID 38 (S): 1.618 -0.494 -2.333 -2.903 0.722 -0.307 RESID 39 (I): -0.694 -0.133 -1.668 -1.464 -1.361 0.191 RESID 40 (S): -0.041 0.573 -1.088 0.371 -0.235 -0.356 RESID 41 (A): -0.177 -0.345 0.085 -0.249 -0.472 -0.061 RESID 42 (L): -2.192 -0.443 2.048 1.179 -0.501 -0.290 RESID 43 (L): 3.956 -0.789 0.218 1.476 -0.614 0.272 RESID 44 (G): -0.612 ----- 2.053 1.744 ----- 0.295 RESID 45 (D): 0.877 -0.071 -0.058 -1.556 -1.245 -0.542 RESID 46 (K): 0.952 0.520 -0.301 -0.007 1.066 1.164 RESID 47 (I): 1.231 0.151 -2.273 0.452 -0.366 -0.639 RESID 48 (Y): -3.214 -0.108 -0.275 -0.698 -1.771 0.142 RESID 49 (N): 1.731 0.002 -0.014 2.135 -0.207 -0.134 RESID 50 (F): 2.477 0.727 -0.771 -3.919 -0.388 0.184 RESID 51 (G): 2.194 ----- 1.113 2.091 ----- 1.240 RESID 52 (E): 1.424 -0.500 0.824 2.385 -0.910 0.163 RESID 53 (L): -4.360 0.029 0.591 -0.916 0.841 -0.224 RESID 54 (L): -2.819 -0.143 1.668 1.116 1.054 0.099 RESID 55 (H): -1.253 -0.103 -0.413 0.038 -1.175 -0.368 RESID 56 (H): 3.425 -0.310 2.041 2.829 -0.165 -0.151 RESID 57 (P): ----- 0.155 1.269 0.699 0.669 ----- RESID 58 (I): 3.700 0.549 0.728 -1.396 0.645 4.465 RESID 59 (M): 3.732 0.314 0.358 -0.834 0.133 0.097 RESID 60 (E): -0.084 0.048 -0.403 -0.420 0.288 -0.000 RESID 61 (T): -2.926 0.009 0.046 0.045 0.236 -0.028 RESID 62 (I): -0.584 0.176 0.064 0.674 1.223 -0.291 RESID 63 (V): 2.600 -0.480 -1.467 -1.074 0.003 -0.737 RESID 64 (N): 1.545 0.291 -0.969 -0.922 0.252 0.500 RESID 65 (D): 1.721 -0.047 0.904 0.686 0.330 -0.394 RESID 66 (S): ----- 0.278 0.743 0.140 -0.269 -1.926 RESID 67 (N): 1.380 -0.048 -0.556 0.252 -0.278 0.754 RESID 68 (Y): -4.679 0.088 -0.369 -1.571 -0.603 0.038 RESID 69 (D): 0.413 0.340 0.865 0.911 0.099 -0.771 RESID 70 (W): -1.612 -0.098 -1.446 -0.623 -0.393 1.007 RESID 71 (L): 4.251 -0.416 0.196 0.460 0.423 -0.729 RESID 72 (F): -1.651 -0.166 1.476 1.268 -0.189 -0.011 RESID 73 (Q): -0.150 0.220 1.124 -0.118 -0.456 -0.041 RESID 74 (L): -0.120 0.104 -0.329 0.725 0.455 0.319 RESID 75 (L): -1.084 0.055 1.219 0.046 1.341 -0.317 RESID 76 (N): 0.215 0.289 -0.462 0.817 1.138 0.136 RESID 77 (A): -0.719 0.161 0.164 0.563 -0.925 0.273 RESID 78 (L): -1.236 -0.021 -1.435 1.288 0.021 -0.413 RESID 79 (T): -0.213 -0.280 0.013 1.185 0.113 -0.346 RESID 80 (V): -3.284 0.384 -0.032 -1.291 0.528 0.042 RESID 81 (G): 3.288 ----- -0.331 1.546 ----- 0.100 RESID 82 (D): -0.960 -0.027 -0.184 -0.079 0.151 0.323 RESID 83 (F): -0.541 -0.228 0.473 0.413 0.044 -0.150 RESID 84 (D): 0.164 0.055 0.364 0.023 -0.356 0.285 RESID 85 (K): 2.665 0.007 -0.400 -0.410 0.106 -0.454 RESID 86 (F): -2.467 -0.224 -1.052 1.026 1.242 -0.388 RESID 87 (D): -1.741 0.119 -0.052 0.075 1.269 -0.106 RESID 88 (S): -2.091 -0.009 0.987 0.334 -0.168 -0.047 RESID 89 (L): 1.394 0.074 1.874 0.269 1.229 0.901 RESID 90 (I): -0.717 0.110 -1.423 -1.456 -0.386 0.066 RESID 91 (K): 0.316 -0.061 0.825 0.368 0.418 -0.588 RESID 92 (V): -2.887 -0.017 0.285 -0.720 -0.154 -0.150 RESID 93 (Q): -2.088 0.023 -0.062 -0.252 0.275 -0.400 RESID 94 (I): -1.930 -0.104 -2.407 1.216 0.265 0.993 RESID 95 (S): -3.987 0.023 -0.920 -1.113 0.280 -1.041 RESID 96 (K): 0.249 0.224 -0.302 -0.943 0.920 -0.377 RESID 97 (I): 0.483 0.050 -0.334 -0.396 -2.467 0.286 RESID 98 (P): ----- 0.018 0.706 0.571 0.184 ----- RESID 99 (I): -3.334 0.354 -0.449 -0.769 0.069 0.792 RESID 100 (L): -1.254 0.114 -1.013 -0.805 0.896 -0.226 RESID 101 (A): 0.361 -0.089 1.723 0.575 -0.355 -0.368 RESID 102 (Q): -0.963 0.029 -0.315 -0.381 -0.445 0.508 RESID 103 (H): 1.039 0.152 0.445 1.415 1.525 -0.214 RESID 104 (E): 0.935 -0.145 -0.129 0.423 -0.150 -0.259 RESID 105 (S): -1.854 -0.051 1.015 1.021 -0.533 0.341 RESID 106 (F): 1.531 -0.116 1.301 1.425 0.016 -0.080 RESID 107 (L): -0.199 0.173 -0.829 0.286 0.780 -0.261 RESID 108 (R): -2.437 0.127 -0.047 -0.584 -0.918 0.150 RESID 109 (Q): 0.599 0.098 ----- 0.125 0.962 -0.390 RESID 110 (K): 0.104 0.115 -0.259 2.851 -1.371 0.470 RESID 111 (I): -3.125 0.260 1.007 1.037 -0.334 -0.113 RESID 112 (C): 5.353 -0.224 -0.503 1.406 -0.199 0.194 RESID 113 (L): -1.213 0.087 -0.363 -0.136 0.847 -0.233 RESID 114 (M): -0.854 -0.259 0.624 0.524 0.311 0.333 RESID 115 (T): -1.274 0.022 0.710 -0.377 -0.046 0.011 RESID 116 (L): 1.741 -0.242 -1.389 0.771 0.007 0.200 RESID 117 (I): -4.283 0.166 -0.087 -1.265 -0.991 -0.206 RESID 118 (E): 0.485 0.294 -0.618 -0.203 -0.308 -0.514 RESID 119 (T): -2.375 -0.096 -1.519 0.433 0.469 -0.209 RESID 120 (V): -3.321 -0.087 0.313 -0.667 0.425 -0.559 RESID 121 (F): -2.742 0.106 0.925 -0.249 0.814 0.012 RESID 122 (V): 1.409 -0.190 0.883 0.096 0.734 0.134 RESID 123 (K): -2.007 0.046 0.364 0.581 -0.000 -0.240 RESID 124 (N): 0.497 0.080 -0.593 0.140 -0.188 -0.071 RESID 125 (I): -0.880 0.101 0.289 -0.689 1.570 -0.382 RESID 126 (R): 0.932 0.106 -0.464 -0.564 -0.487 0.213 RESID 127 (M): 0.789 0.142 0.207 0.631 -0.390 -0.187 RESID 128 (L): 0.661 -0.081 0.359 0.369 -1.100 -0.047 RESID 129 (S): 4.448 0.293 0.709 -0.386 0.758 1.241 RESID 130 (F): -3.267 0.303 1.360 -1.281 -1.553 -0.607 RESID 131 (E): 1.391 0.102 0.039 -0.064 0.439 0.259 RESID 132 (D): 1.677 -0.127 1.590 0.936 -0.036 0.699 RESID 133 (I): -0.147 -0.139 0.890 1.199 -0.331 -0.319 RESID 134 (S): 2.980 -0.140 0.844 -0.317 0.463 0.355 RESID 135 (K): -2.062 0.071 0.633 0.390 0.128 0.532 RESID 136 (A): -0.856 0.055 0.500 0.308 -0.126 -0.238 RESID 137 (T): -6.271 -0.005 -1.754 -0.068 0.123 0.289 RESID 138 (H): -2.501 -0.142 -0.246 -1.265 -0.873 -0.525 RESID 139 (L): -0.245 0.012 -1.144 -0.153 2.467 0.179 RESID 140 (P): ----- -0.217 -0.298 -0.089 -0.421 ----- RESID 141 (K): 2.661 0.003 -0.086 -0.063 -0.263 0.182 RESID 142 (D): -1.559 0.037 -0.497 -1.148 -1.047 -0.049 RESID 143 (N): 0.672 0.225 -0.899 -0.634 0.732 0.246 RESID 144 (V): -1.605 -0.083 -0.308 -0.180 -0.039 -0.696 RESID 145 (E): 3.154 -0.160 -0.784 0.932 -0.388 1.677 RESID 146 (H): -0.146 -0.112 0.569 0.086 0.473 -0.008 RESID 147 (L): -0.394 -0.161 -0.581 0.167 0.134 -0.687 RESID 148 (V): 2.135 -0.457 -0.487 1.288 0.172 -0.071 RESID 149 (M): -1.844 0.066 1.317 -0.518 -0.519 0.668 RESID 150 (R): 2.935 0.020 -0.350 -1.071 -0.938 -0.064 RESID 151 (A): 0.540 -0.292 -0.191 0.774 -0.096 0.619 RESID 152 (I): 0.189 0.659 2.384 0.185 0.829 0.792 RESID 153 (S): 3.447 0.115 0.741 0.900 -0.346 0.787 RESID 154 (L): 2.064 0.130 -0.057 -0.108 1.894 0.285 RESID 155 (G): 0.134 ----- -0.602 -0.594 ----- 0.197 RESID 156 (L): -1.757 0.112 -0.874 -0.304 0.889 0.545 RESID 157 (L): 1.432 0.055 -0.056 0.790 0.961 -0.112 RESID 158 (K): -0.293 0.041 0.005 0.439 2.748 0.096 RESID 159 (G): -1.160 ----- -2.004 0.850 ----- 0.236 RESID 160 (S): -2.104 0.047 -0.843 -0.631 -0.297 -0.018 RESID 161 (I): -1.747 0.282 -1.324 0.032 1.553 0.126 RESID 162 (D): 2.039 -0.071 0.053 -1.158 0.189 0.298 RESID 163 (Q): 3.119 0.113 0.069 0.550 0.471 0.179 RESID 164 (V): -1.952 -0.038 0.241 1.188 0.430 -0.326 RESID 165 (N): 0.009 -0.205 -1.297 0.269 -0.111 -0.128 RESID 166 (E): 1.896 -0.895 0.667 -0.609 0.041 -0.478 RESID 167 (L): 1.426 -0.110 -0.139 0.679 0.955 0.179 RESID 168 (V): 7.497 0.072 -0.009 0.020 -1.661 0.550 RESID 169 (T): 0.505 -0.264 0.259 -0.045 -0.486 -0.238 RESID 170 (I): -0.376 0.313 0.655 -0.086 0.099 0.151 RESID 171 (S): 3.264 -0.125 0.982 -1.036 -1.166 0.120 RESID 172 (W): 3.464 -0.259 -0.828 0.764 -1.348 0.080 RESID 173 (V): 0.529 -0.008 -2.552 -0.372 0.776 -0.866 RESID 174 (Q): -0.605 -0.491 -2.260 -0.833 1.424 -1.002 RESID 175 (P): ----- -0.037 -1.091 -0.845 0.698 ----- DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 165 Average Difference: -0.149 +/- 2.366 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 177 Average Difference: -0.007 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 170 Average Difference: -0.020 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 173 Average Difference: -0.118 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.821 ppm Count: 168 Average Difference: -0.059 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 166 Average Difference: -0.027 +/- 0.603 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 3.979 0.161 RESID 2 (K): CA 56.090 56.090 57.206 -1.116 RESID 2 (K): CB 32.930 32.930 31.443 1.487 RESID 4 (D): C 176.140 176.140 175.994 0.146 RESID 4 (D): CA 55.530 55.530 53.651 1.879 RESID 4 (D): CB 41.980 41.980 42.686 -0.706 RESID 5 (F): N 122.270 122.270 122.011 0.259 RESID 5 (F): HA 4.179 4.179 4.264 -0.085 RESID 5 (F): C 177.706 177.706 177.247 0.459 RESID 5 (F): CA 61.880 61.880 62.269 -0.389 RESID 5 (F): CB 38.900 38.900 39.044 -0.144 RESID 5 (F): H 7.853 7.853 8.970 -1.117 RESID 6 (N): N 114.920 114.920 117.283 -2.363 RESID 6 (N): HA 4.401 4.401 4.539 -0.138 RESID 6 (N): C 176.990 176.990 177.777 -0.787 RESID 6 (N): CA 56.470 56.470 56.599 -0.129 RESID 6 (N): CB 39.223 39.223 38.333 0.890 RESID 6 (N): H 8.051 8.051 9.269 -1.218 RESID 7 (S): N 112.970 112.970 117.647 -4.677 RESID 7 (S): HA 4.435 4.435 4.362 0.073 RESID 7 (S): C 177.780 177.780 176.691 1.089 RESID 7 (S): CA 61.440 61.440 61.465 -0.026 RESID 7 (S): CB 62.770 62.770 63.290 -0.520 RESID 7 (S): H 8.041 8.041 7.849 0.192 RESID 8 (F): N 123.560 123.560 124.051 -0.491 RESID 8 (F): HA 4.067 4.067 4.233 -0.166 RESID 8 (F): C 177.959 177.959 177.276 0.683 RESID 8 (F): CA 62.110 62.110 61.872 0.238 RESID 8 (F): CB 38.966 38.966 39.367 -0.401 RESID 8 (F): H 8.364 8.364 8.841 -0.477 RESID 9 (Y): N 122.550 122.550 121.542 1.008 RESID 9 (Y): HA 4.000 4.000 4.036 -0.036 RESID 9 (Y): C 176.360 176.360 176.782 -0.422 RESID 9 (Y): CA 62.010 62.010 62.228 -0.218 RESID 9 (Y): CB 38.200 38.200 38.403 -0.203 RESID 9 (Y): H 8.230 8.230 9.122 -0.892 RESID 10 (Y): N 115.490 115.490 119.133 -3.643 RESID 10 (Y): HA 4.106 4.106 3.970 0.136 RESID 10 (Y): C 180.280 180.280 177.637 2.643 RESID 10 (Y): CA 62.520 62.520 61.596 0.924 RESID 10 (Y): CB 37.930 37.930 38.778 -0.848 RESID 10 (Y): H 7.958 7.958 8.164 -0.206 RESID 11 (T): N 115.140 115.140 115.982 -0.842 RESID 11 (T): HA 3.934 3.934 3.698 0.236 RESID 11 (T): CA 66.560 66.560 66.790 -0.230 RESID 11 (T): CB 68.750 68.750 67.893 0.857 RESID 11 (T): H 8.806 8.806 8.529 0.277 RESID 12 (S): N 120.384 120.384 118.083 2.301 RESID 12 (S): HA 3.346 3.346 4.096 -0.750 RESID 12 (S): C 175.891 175.891 176.482 -0.591 RESID 12 (S): CA 62.740 62.740 62.005 0.736 RESID 12 (S): CB 62.580 62.580 62.810 -0.230 RESID 12 (S): H 8.151 8.151 8.017 0.134 RESID 13 (L): N 121.640 121.640 121.547 0.093 RESID 13 (L): HA 3.801 3.801 3.897 -0.096 RESID 13 (L): C 180.374 180.374 178.806 1.568 RESID 13 (L): CA 58.350 58.350 57.414 0.936 RESID 13 (L): CB 41.410 41.410 41.636 -0.226 RESID 13 (L): H 7.893 7.893 7.747 0.146 RESID 14 (L): N 120.470 120.470 120.605 -0.135 RESID 14 (L): HA 4.161 4.161 3.811 0.350 RESID 14 (L): C 179.880 179.880 178.997 0.883 RESID 14 (L): CA 58.000 58.000 57.336 0.664 RESID 14 (L): CB 41.550 41.550 41.656 -0.106 RESID 14 (L): H 7.528 7.528 8.177 -0.649 RESID 15 (Y): N 122.257 122.257 119.786 2.471 RESID 15 (Y): HA 4.265 4.265 4.041 0.224 RESID 15 (Y): C 177.033 177.033 176.694 0.339 RESID 15 (Y): CA 60.730 60.730 61.487 -0.757 RESID 15 (Y): CB 38.100 38.100 38.261 -0.162 RESID 15 (Y): H 8.135 8.135 8.235 -0.100 RESID 16 (L): N 118.440 118.440 117.856 0.584 RESID 16 (L): HA 3.805 3.805 3.834 -0.029 RESID 16 (L): C 179.055 179.055 178.808 0.247 RESID 16 (L): CA 57.213 57.213 57.460 -0.247 RESID 16 (L): CB 42.065 42.065 41.313 0.752 RESID 16 (L): H 8.452 8.452 7.784 0.668 RESID 17 (S): N 114.450 114.450 112.620 1.830 RESID 17 (S): HA 4.430 4.430 4.192 0.238 RESID 17 (S): C 175.197 175.197 175.528 -0.331 RESID 17 (S): CA 61.040 61.040 59.847 1.193 RESID 17 (S): CB 63.460 63.460 63.270 0.190 RESID 17 (S): H 7.848 7.848 7.664 0.184 RESID 18 (T): N 110.850 110.850 113.100 -2.250 RESID 18 (T): HA 4.452 4.452 4.091 0.361 RESID 18 (T): C 174.439 174.439 174.317 0.122 RESID 18 (T): CA 61.421 61.421 63.734 -2.313 RESID 18 (T): CB 69.940 69.940 69.082 0.858 RESID 18 (T): H 7.505 7.505 7.507 -0.002 RESID 19 (L): N 123.180 123.180 120.765 2.415 RESID 19 (L): HA 4.160 4.160 4.493 -0.333 RESID 19 (L): C 176.926 176.926 174.566 2.360 RESID 19 (L): CA 55.290 55.290 53.231 2.058 RESID 19 (L): CB 42.448 42.448 45.178 -2.730 RESID 19 (L): H 7.095 7.095 7.277 -0.182 RESID 20 (E): N 125.330 125.330 120.878 4.452 RESID 20 (E): HA 4.608 4.608 4.355 0.253 RESID 20 (E): C 175.915 175.915 175.979 -0.064 RESID 20 (E): CA 54.773 54.773 55.366 -0.593 RESID 20 (E): CB 29.590 29.590 29.295 0.295 RESID 20 (E): H 8.535 8.535 8.714 -0.179 RESID 21 (P): HA 4.333 4.333 4.275 0.058 RESID 21 (P): C 177.196 177.196 178.367 -1.171 RESID 21 (P): CA 64.780 64.780 65.413 -0.633 RESID 21 (P): CB 31.850 31.850 31.924 -0.074 RESID 22 (S): N 111.220 111.220 113.300 -2.080 RESID 22 (S): HA 4.398 4.398 4.225 0.173 RESID 22 (S): C 175.056 175.056 175.569 -0.513 RESID 22 (S): CA 58.530 58.530 60.789 -2.259 RESID 22 (S): CB 63.500 63.500 63.089 0.411 RESID 22 (S): H 7.967 7.967 8.632 -0.665 RESID 23 (T): N 117.440 117.440 110.044 7.396 RESID 23 (T): HA 4.279 4.279 4.579 -0.300 RESID 23 (T): C 174.573 174.573 174.991 -0.418 RESID 23 (T): CA 62.920 62.920 62.948 -0.028 RESID 23 (T): CB 69.260 69.260 70.853 -1.593 RESID 23 (T): H 7.936 7.936 7.944 -0.008 RESID 24 (S): N 119.820 119.820 117.005 2.815 RESID 24 (S): HA 4.485 4.485 4.008 0.477 RESID 24 (S): C 174.082 174.082 173.797 0.285 RESID 24 (S): CA 58.600 58.600 61.692 -3.092 RESID 24 (S): CB 63.430 63.430 62.660 0.770 RESID 24 (S): H 8.438 8.438 8.512 -0.074 RESID 25 (I): N 123.140 123.140 116.391 6.749 RESID 25 (I): HA 4.479 4.479 4.430 0.049 RESID 25 (I): C 176.472 176.472 174.326 2.146 RESID 25 (I): CA 61.010 61.010 59.600 1.410 RESID 25 (I): CB 39.460 39.460 40.104 -0.644 RESID 25 (I): H 7.870 7.870 7.804 0.066 RESID 26 (T): N 118.120 118.120 112.825 5.295 RESID 26 (T): HA 4.394 4.394 4.374 0.020 RESID 26 (T): C 175.540 175.540 175.434 0.106 RESID 26 (T): CA 61.890 61.890 61.541 0.349 RESID 26 (T): CB 71.320 71.320 69.579 1.741 RESID 26 (T): H 8.649 8.649 8.211 0.438 RESID 27 (L): N 123.130 123.130 122.477 0.653 RESID 27 (L): HA 4.089 4.089 4.018 0.071 RESID 27 (L): C 178.653 178.653 178.155 0.498 RESID 27 (L): CA 58.760 58.760 58.394 0.366 RESID 27 (L): CB 41.180 41.180 41.523 -0.343 RESID 27 (L): H 8.766 8.766 8.474 0.292 RESID 28 (A): N 119.510 119.510 119.942 -0.432 RESID 28 (A): HA 4.263 4.263 4.123 0.140 RESID 28 (A): C 178.218 178.218 179.870 -1.652 RESID 28 (A): CA 55.320 55.320 54.886 0.434 RESID 28 (A): CB 18.120 18.120 18.143 -0.023 RESID 28 (A): H 8.546 8.546 8.420 0.126 RESID 29 (E): N 118.210 118.210 118.185 0.025 RESID 29 (E): HA 4.081 4.081 4.116 -0.035 RESID 29 (E): C 179.929 179.929 179.330 0.599 RESID 29 (E): CA 59.300 59.300 59.081 0.219 RESID 29 (E): CB 30.076 30.076 29.455 0.621 RESID 29 (E): H 7.719 7.719 7.700 0.019 RESID 30 (R): N 121.350 121.350 120.456 0.894 RESID 30 (R): HA 3.959 3.959 3.977 -0.018 RESID 30 (R): C 177.538 177.538 178.906 -1.368 RESID 30 (R): CA 60.645 60.645 59.968 0.677 RESID 30 (R): CB 31.000 31.000 30.106 0.894 RESID 30 (R): H 8.410 8.410 8.641 -0.231 RESID 31 (Q): N 117.670 117.670 118.731 -1.061 RESID 31 (Q): HA 3.952 3.952 4.065 -0.113 RESID 31 (Q): C 178.220 178.220 179.043 -0.823 RESID 31 (Q): CA 58.955 58.955 59.284 -0.329 RESID 31 (Q): CB 28.630 28.630 28.679 -0.049 RESID 31 (Q): H 8.742 8.742 8.540 0.202 RESID 32 (Q): N 117.910 117.910 118.430 -0.520 RESID 32 (Q): HA 3.987 3.987 4.226 -0.239 RESID 32 (Q): C 177.712 177.712 178.777 -1.065 RESID 32 (Q): CA 58.330 58.330 58.328 0.002 RESID 32 (Q): CB 28.320 28.320 28.600 -0.280 RESID 32 (Q): H 7.732 7.732 7.829 -0.097 RESID 33 (L): N 119.680 119.680 121.400 -1.720 RESID 33 (L): HA 4.404 4.404 4.122 0.282 RESID 33 (L): C 178.876 178.876 177.869 1.007 RESID 33 (L): CA 58.050 58.050 57.132 0.918 RESID 33 (L): CB 41.800 41.800 41.557 0.243 RESID 33 (L): H 7.846 7.846 8.699 -0.853 RESID 34 (A): N 121.660 121.660 122.563 -0.903 RESID 34 (A): HA 3.741 3.741 3.927 -0.186 RESID 34 (A): C 180.025 180.025 178.781 1.244 RESID 34 (A): CA 55.670 55.670 55.403 0.267 RESID 34 (A): CB 18.940 18.940 18.206 0.734 RESID 34 (A): H 8.308 8.308 8.758 -0.450 RESID 35 (Y): N 120.860 120.860 119.749 1.111 RESID 35 (Y): HA 3.758 3.758 3.661 0.097 RESID 35 (Y): C 176.384 176.384 177.033 -0.649 RESID 35 (Y): CA 62.020 62.020 61.465 0.555 RESID 35 (Y): CB 38.460 38.460 38.013 0.447 RESID 35 (Y): H 8.457 8.457 8.165 0.292 RESID 36 (D): N 120.570 120.570 119.375 1.195 RESID 36 (D): HA 4.235 4.235 4.101 0.134 RESID 36 (D): C 180.544 180.544 178.656 1.888 RESID 36 (D): CA 57.940 57.940 57.387 0.553 RESID 36 (D): CB 40.470 40.470 40.846 -0.376 RESID 36 (D): H 9.072 9.072 8.403 0.669 RESID 37 (L): N 123.000 123.000 120.571 2.429 RESID 37 (L): HA 4.146 4.146 4.051 0.095 RESID 37 (L): C 178.743 178.743 179.017 -0.274 RESID 37 (L): CA 58.614 58.614 58.632 -0.018 RESID 37 (L): CB 42.810 42.810 42.039 0.770 RESID 37 (L): H 9.068 9.068 8.624 0.444 RESID 38 (S): N 116.650 116.650 115.625 1.025 RESID 38 (S): HA 3.680 3.680 4.162 -0.482 RESID 38 (S): C 174.113 174.113 176.658 -2.545 RESID 38 (S): CA 59.430 59.430 62.273 -2.843 RESID 38 (S): CB 63.559 63.559 62.754 0.805 RESID 38 (S): H 7.824 7.824 7.978 -0.154 RESID 39 (I): N 121.198 121.198 121.764 -0.566 RESID 39 (I): HA 3.405 3.405 3.557 -0.152 RESID 39 (I): C 176.113 176.113 177.792 -1.679 RESID 39 (I): CA 62.360 62.360 63.465 -1.105 RESID 39 (I): CB 35.348 35.348 36.643 -1.295 RESID 39 (I): H 8.313 8.313 8.150 0.163 RESID 40 (S): N 115.537 115.537 115.833 -0.296 RESID 40 (S): HA 4.534 4.534 4.172 0.362 RESID 40 (S): C 174.881 174.881 175.474 -0.593 RESID 40 (S): CA 62.520 62.520 61.886 0.634 RESID 40 (S): CB 62.670 62.670 63.015 -0.345 RESID 40 (S): H 7.961 7.961 8.423 -0.462 RESID 41 (A): N 123.360 123.360 122.700 0.660 RESID 41 (A): HA 3.592 3.592 3.825 -0.233 RESID 41 (A): C 178.822 178.822 180.126 -1.304 RESID 41 (A): CA 54.122 54.122 54.363 -0.241 RESID 41 (A): CB 18.390 18.390 18.573 -0.183 RESID 41 (A): H 7.878 7.878 7.935 -0.057 RESID 42 (L): N 115.790 115.790 119.740 -3.950 RESID 42 (L): HA 3.576 3.576 4.088 -0.512 RESID 42 (L): C 179.683 179.683 178.873 0.810 RESID 42 (L): CA 58.731 58.731 58.055 0.676 RESID 42 (L): CB 42.210 42.210 42.182 0.028 RESID 42 (L): H 7.737 7.737 8.108 -0.371 RESID 43 (L): N 113.670 113.670 112.803 0.867 RESID 43 (L): HA 4.007 4.007 4.224 -0.217 RESID 43 (L): C 177.279 177.279 177.003 0.276 RESID 43 (L): CA 54.930 54.930 53.826 1.104 RESID 43 (L): CB 40.820 40.820 40.479 0.341 RESID 43 (L): H 7.798 7.798 7.911 -0.113 RESID 44 (G): N 108.270 108.270 107.619 0.651 RESID 44 (G): C 177.020 177.020 174.140 2.880 RESID 44 (G): CA 46.890 46.890 44.864 2.026 RESID 44 (G): H 7.984 7.984 7.466 0.518 RESID 45 (D): N 128.400 128.400 122.469 5.931 RESID 45 (D): HA 4.559 4.559 4.538 0.021 RESID 45 (D): C 177.183 177.183 176.471 0.712 RESID 45 (D): CA 55.450 55.450 57.096 -1.646 RESID 45 (D): CB 39.790 39.790 41.412 -1.622 RESID 45 (D): H 9.073 9.073 8.418 0.655 RESID 46 (K): N 117.230 117.230 113.207 4.023 RESID 46 (K): HA 4.945 4.945 4.442 0.503 RESID 46 (K): C 176.544 176.544 175.641 0.903 RESID 46 (K): CA 55.610 55.610 55.433 0.177 RESID 46 (K): CB 33.960 33.960 33.084 0.876 RESID 46 (K): H 8.987 8.987 8.151 0.836 RESID 47 (I): N 121.540 121.540 121.924 -0.384 RESID 47 (I): HA 4.097 4.097 3.848 0.249 RESID 47 (I): C 174.082 174.082 174.704 -0.622 RESID 47 (I): CA 61.080 61.080 62.023 -0.943 RESID 47 (I): CB 37.008 37.008 38.157 -1.149 RESID 47 (I): H 6.840 6.840 7.920 -1.080 RESID 48 (Y): N 123.820 123.820 124.318 -0.498 RESID 48 (Y): HA 4.309 4.309 4.111 0.198 RESID 48 (Y): C 173.249 173.249 174.028 -0.779 RESID 48 (Y): CA 57.350 57.350 58.273 -0.923 RESID 48 (Y): CB 39.230 39.230 39.203 0.027 RESID 48 (Y): H 8.511 8.511 8.112 0.399 RESID 49 (N): N 116.100 116.100 118.992 -2.892 RESID 49 (N): HA 4.451 4.451 3.821 0.630 RESID 49 (N): C 175.429 175.429 176.212 -0.783 RESID 49 (N): CA 53.077 53.077 54.475 -1.398 RESID 49 (N): CB 39.916 39.916 37.895 2.021 RESID 49 (N): H 6.906 6.906 7.618 -0.712 RESID 50 (F): N 124.360 124.360 112.686 11.674 RESID 50 (F): HA 5.011 5.011 4.032 0.979 RESID 50 (F): C 176.190 176.190 177.168 -0.978 RESID 50 (F): CA 55.863 55.863 59.809 -3.946 RESID 50 (F): CB 38.482 38.482 36.584 1.897 RESID 50 (F): H 8.980 8.980 7.963 1.017 RESID 51 (G): N 109.740 109.740 106.738 3.002 RESID 51 (G): C 175.758 175.758 175.529 0.229 RESID 51 (G): CA 48.300 48.300 47.462 0.838 RESID 51 (G): H 8.658 8.658 8.140 0.518 RESID 52 (E): N 120.700 120.700 122.338 -1.638 RESID 52 (E): HA 4.082 4.082 4.249 -0.167 RESID 52 (E): C 178.240 178.240 179.091 -0.851 RESID 52 (E): CA 59.210 59.210 59.559 -0.349 RESID 52 (E): CB 29.739 29.739 29.073 0.666 RESID 52 (E): H 8.321 8.321 8.584 -0.263 RESID 53 (L): N 119.400 119.400 122.082 -2.682 RESID 53 (L): HA 4.158 4.158 4.178 -0.020 RESID 53 (L): C 178.344 178.344 178.851 -0.507 RESID 53 (L): CA 57.790 57.790 58.112 -0.322 RESID 53 (L): CB 42.840 42.840 41.502 1.338 RESID 53 (L): H 7.694 7.694 8.115 -0.421 RESID 54 (L): N 114.230 114.230 114.097 0.133 RESID 54 (L): HA 3.923 3.923 4.148 -0.225 RESID 54 (L): C 178.643 178.643 177.326 1.317 RESID 54 (L): CA 57.730 57.730 56.745 0.985 RESID 54 (L): CB 41.850 41.850 41.734 0.116 RESID 54 (L): H 8.369 8.369 8.052 0.317 RESID 55 (H): N 113.420 113.420 111.674 1.746 RESID 55 (H): HA 4.707 4.707 4.834 -0.127 RESID 55 (H): C 173.981 173.981 174.770 -0.789 RESID 55 (H): CA 55.520 55.520 55.382 0.138 RESID 55 (H): CB 29.280 29.280 31.129 -1.849 RESID 55 (H): H 7.569 7.569 7.738 -0.169 RESID 56 (H): N 126.050 126.050 123.161 2.889 RESID 56 (H): HA 4.481 4.481 4.681 -0.200 RESID 56 (H): C 176.705 176.705 175.309 1.396 RESID 56 (H): CA 57.350 57.350 55.336 2.014 RESID 56 (H): CB 31.720 31.720 31.620 0.100 RESID 56 (H): H 8.068 8.068 7.641 0.427 RESID 57 (P): HA 4.377 4.377 4.372 0.005 RESID 57 (P): C 179.790 179.790 178.729 1.061 RESID 57 (P): CA 65.440 65.440 64.832 0.608 RESID 57 (P): CB 32.430 32.430 31.850 0.580 RESID 58 (I): N 124.900 124.900 120.086 4.814 RESID 58 (I): HA 4.270 4.270 3.800 0.470 RESID 58 (I): C 177.782 177.782 176.374 1.408 RESID 58 (I): CA 62.530 62.530 64.081 -1.551 RESID 58 (I): CB 38.270 38.270 37.756 0.514 RESID 58 (I): H 11.871 11.871 7.567 4.304 RESID 59 (M): N 120.230 120.230 115.093 5.137 RESID 59 (M): HA 4.431 4.431 4.674 -0.243 RESID 59 (M): C 178.757 178.757 176.969 1.788 RESID 59 (M): CA 55.720 55.720 56.945 -1.225 RESID 59 (M): CB 30.980 30.980 32.464 -1.484 RESID 59 (M): H 8.152 8.152 8.104 0.048 RESID 60 (E): N 119.080 119.080 121.100 -2.020 RESID 60 (E): HA 4.008 4.008 3.854 0.154 RESID 60 (E): C 178.242 178.242 178.390 -0.148 RESID 60 (E): CA 58.520 58.520 59.549 -1.029 RESID 60 (E): CB 29.547 29.547 29.469 0.078 RESID 60 (E): H 7.889 7.889 7.792 0.097 RESID 61 (T): N 106.740 106.740 109.993 -3.253 RESID 61 (T): HA 4.120 4.120 4.094 0.026 RESID 61 (T): C 176.056 176.056 176.000 0.056 RESID 61 (T): CA 64.520 64.520 64.965 -0.445 RESID 61 (T): CB 69.420 69.420 68.900 0.520 RESID 61 (T): H 7.558 7.558 7.737 -0.179 RESID 62 (I): N 113.140 113.140 114.573 -1.433 RESID 62 (I): HA 4.587 4.587 4.621 -0.034 RESID 62 (I): C 176.843 176.843 177.101 -0.258 RESID 62 (I): CA 61.790 61.790 62.425 -0.635 RESID 62 (I): CB 40.370 40.370 39.943 0.427 RESID 62 (I): H 7.235 7.235 7.592 -0.357 RESID 63 (V): N 122.110 122.110 119.443 2.667 RESID 63 (V): HA 3.346 3.346 3.487 -0.141 RESID 63 (V): C 175.165 175.165 177.282 -2.117 RESID 63 (V): CA 64.440 64.440 66.039 -1.599 RESID 63 (V): CB 31.199 31.199 31.157 0.042 RESID 63 (V): H 7.436 7.436 7.835 -0.399 RESID 64 (N): N 116.810 116.810 116.784 0.026 RESID 64 (N): HA 4.781 4.781 4.369 0.412 RESID 64 (N): C 174.101 174.101 176.961 -2.860 RESID 64 (N): CA 52.900 52.900 55.562 -2.663 RESID 64 (N): CB 38.779 38.779 38.444 0.335 RESID 64 (N): H 8.352 8.352 7.590 0.762 RESID 65 (D): N 120.930 120.930 119.731 1.199 RESID 65 (D): HA 4.880 4.880 4.432 0.448 RESID 65 (D): C 177.534 177.534 176.723 0.811 RESID 65 (D): CA 53.170 53.170 55.891 -2.721 RESID 65 (D): CB 43.100 43.100 40.788 2.312 RESID 65 (D): H 7.453 7.453 8.163 -0.710 RESID 66 (S): HA 4.356 4.356 3.974 0.382 RESID 66 (S): C 176.310 176.310 175.350 0.960 RESID 66 (S): CA 61.350 61.350 60.562 0.788 RESID 66 (S): CB 63.120 63.120 61.426 1.694 RESID 66 (S): H 7.010 7.010 8.546 -1.536 RESID 67 (N): N 120.050 120.050 120.368 -0.318 RESID 67 (N): HA 4.605 4.605 4.428 0.177 RESID 67 (N): C 176.107 176.107 175.231 0.876 RESID 67 (N): CA 55.570 55.570 55.821 -0.251 RESID 67 (N): CB 38.600 38.600 38.579 0.021 RESID 67 (N): H 9.014 9.014 8.396 0.618 RESID 68 (Y): N 114.840 114.840 113.831 1.009 RESID 68 (Y): HA 4.519 4.519 4.177 0.342 RESID 68 (Y): C 175.709 175.709 175.422 0.287 RESID 68 (Y): CA 57.610 57.610 55.559 2.051 RESID 68 (Y): CB 39.750 39.750 37.586 2.164 RESID 68 (Y): H 8.276 8.276 7.629 0.647 RESID 69 (D): N 122.810 122.810 122.302 0.508 RESID 69 (D): HA 4.452 4.452 4.351 0.101 RESID 69 (D): C 178.371 178.371 177.648 0.723 RESID 69 (D): CA 58.630 58.630 58.660 -0.030 RESID 69 (D): CB 40.630 40.630 40.852 -0.222 RESID 69 (D): H 7.806 7.806 7.972 -0.166 RESID 70 (W): N 117.270 117.270 117.305 -0.035 RESID 70 (W): HA 4.164 4.164 4.481 -0.317 RESID 70 (W): C 176.090 176.090 177.860 -1.770 RESID 70 (W): CA 58.530 58.530 59.758 -1.228 RESID 70 (W): CB 27.550 27.550 28.414 -0.864 RESID 70 (W): H 8.172 8.172 7.797 0.375 RESID 71 (L): N 125.263 125.263 121.916 3.347 RESID 71 (L): HA 3.240 3.240 3.893 -0.653 RESID 71 (L): C 178.306 178.306 178.086 0.220 RESID 71 (L): CA 57.610 57.610 56.941 0.668 RESID 71 (L): CB 41.190 41.190 41.016 0.174 RESID 71 (L): H 6.251 6.251 6.434 -0.183 RESID 72 (F): N 117.630 117.630 119.735 -2.105 RESID 72 (F): HA 3.813 3.813 3.906 -0.093 RESID 72 (F): C 178.797 178.797 177.303 1.494 RESID 72 (F): CA 62.571 62.571 62.100 0.471 RESID 72 (F): CB 38.810 38.810 39.091 -0.281 RESID 72 (F): H 6.996 6.996 8.548 -1.552 RESID 73 (Q): N 117.950 117.950 118.469 -0.519 RESID 73 (Q): HA 4.066 4.066 3.789 0.277 RESID 73 (Q): C 179.341 179.341 178.419 0.922 RESID 73 (Q): CA 59.090 59.090 58.809 0.281 RESID 73 (Q): CB 28.250 28.250 28.806 -0.556 RESID 73 (Q): H 8.415 8.415 8.407 0.008 RESID 74 (L): N 122.275 122.275 121.794 0.481 RESID 74 (L): HA 4.070 4.070 4.061 0.009 RESID 74 (L): C 177.889 177.889 178.358 -0.469 RESID 74 (L): CA 58.570 58.570 58.069 0.501 RESID 74 (L): CB 42.180 42.180 42.192 -0.012 RESID 74 (L): H 8.365 8.365 8.296 0.069 RESID 75 (L): N 118.123 118.123 118.574 -0.451 RESID 75 (L): HA 3.727 3.727 3.790 -0.063 RESID 75 (L): C 180.172 180.172 178.358 1.814 RESID 75 (L): CA 58.453 58.453 58.080 0.373 RESID 75 (L): CB 42.340 42.340 41.008 1.332 RESID 75 (L): H 8.210 8.210 8.381 -0.171 RESID 76 (N): N 117.960 117.960 118.969 -1.009 RESID 76 (N): HA 4.375 4.375 4.115 0.260 RESID 76 (N): C 176.582 176.582 177.239 -0.657 RESID 76 (N): CA 56.960 56.960 56.151 0.809 RESID 76 (N): CB 38.950 38.950 37.872 1.078 RESID 76 (N): H 8.363 8.363 8.304 0.059 RESID 77 (A): N 121.740 121.740 122.321 -0.581 RESID 77 (A): HA 4.167 4.167 3.993 0.174 RESID 77 (A): C 179.988 179.988 179.864 0.124 RESID 77 (A): CA 55.560 55.560 54.855 0.706 RESID 77 (A): CB 17.330 17.330 18.264 -0.934 RESID 77 (A): H 8.385 8.385 8.035 0.350 RESID 78 (L): N 116.550 116.550 118.264 -1.714 RESID 78 (L): HA 3.653 3.653 3.811 -0.158 RESID 78 (L): C 177.576 177.576 179.630 -2.054 RESID 78 (L): CA 58.984 58.984 57.826 1.158 RESID 78 (L): CB 42.010 42.010 41.883 0.127 RESID 78 (L): H 7.965 7.965 8.353 -0.388 RESID 79 (T): N 113.220 113.220 113.089 0.131 RESID 79 (T): HA 3.807 3.807 4.214 -0.407 RESID 79 (T): C 176.163 176.163 175.100 1.063 RESID 79 (T): CA 66.980 66.980 66.284 0.696 RESID 79 (T): CB 69.240 69.240 68.919 0.320 RESID 79 (T): H 7.565 7.565 8.059 -0.494 RESID 80 (V): N 110.800 110.800 111.481 -0.681 RESID 80 (V): HA 4.509 4.509 4.507 0.002 RESID 80 (V): C 176.751 176.751 176.199 0.552 RESID 80 (V): CA 60.890 60.890 60.523 0.367 RESID 80 (V): CB 32.005 32.005 31.959 0.046 RESID 80 (V): H 7.792 7.792 7.183 0.609 RESID 81 (G): N 112.910 112.910 109.884 3.026 RESID 81 (G): C 173.874 173.874 174.530 -0.656 RESID 81 (G): CA 47.280 47.280 46.116 1.164 RESID 81 (G): H 7.506 7.506 7.420 0.086 RESID 82 (D): N 119.112 119.112 121.266 -2.154 RESID 82 (D): HA 4.840 4.840 4.548 0.292 RESID 82 (D): C 175.706 175.706 176.191 -0.485 RESID 82 (D): CA 51.920 51.920 51.781 0.139 RESID 82 (D): CB 39.950 39.950 39.172 0.778 RESID 82 (D): H 8.254 8.254 8.086 0.168 RESID 83 (F): N 123.870 123.870 122.324 1.546 RESID 83 (F): HA 3.828 3.828 4.115 -0.287 RESID 83 (F): C 177.950 177.950 177.014 0.936 RESID 83 (F): CA 62.570 62.570 60.714 1.857 RESID 83 (F): CB 39.120 39.120 38.051 1.069 RESID 83 (F): H 8.025 8.025 7.726 0.299 RESID 84 (D): N 119.583 119.583 120.726 -1.143 RESID 84 (D): HA 4.522 4.522 4.461 0.061 RESID 84 (D): C 179.005 179.005 178.638 0.367 RESID 84 (D): CA 57.660 57.660 57.390 0.270 RESID 84 (D): CB 40.560 40.560 40.750 -0.190 RESID 84 (D): H 8.464 8.464 7.524 0.940 RESID 85 (K): N 122.200 122.200 119.918 2.282 RESID 85 (K): HA 4.092 4.092 4.049 0.043 RESID 85 (K): C 178.580 178.580 179.055 -0.475 RESID 85 (K): CA 58.250 58.250 58.847 -0.597 RESID 85 (K): CB 32.310 32.310 32.261 0.049 RESID 85 (K): H 8.009 8.009 8.245 -0.236 RESID 86 (F): N 118.590 118.590 121.031 -2.441 RESID 86 (F): HA 3.836 3.836 4.095 -0.259 RESID 86 (F): C 175.649 175.649 176.775 -1.126 RESID 86 (F): CA 62.410 62.410 61.573 0.837 RESID 86 (F): CB 40.080 40.080 38.928 1.153 RESID 86 (F): H 8.331 8.331 8.816 -0.484 RESID 87 (D): N 117.790 117.790 119.206 -1.416 RESID 87 (D): HA 4.198 4.198 4.086 0.112 RESID 87 (D): C 178.542 178.542 178.550 -0.008 RESID 87 (D): CA 57.840 57.840 57.667 0.173 RESID 87 (D): CB 41.890 41.890 40.645 1.244 RESID 87 (D): H 8.560 8.560 8.688 -0.128 RESID 88 (S): N 112.940 112.940 115.929 -2.989 RESID 88 (S): HA 4.153 4.153 4.244 -0.091 RESID 88 (S): C 176.823 176.823 176.021 0.802 RESID 88 (S): CA 61.590 61.590 62.002 -0.412 RESID 88 (S): CB 63.085 63.085 63.169 -0.084 RESID 88 (S): H 7.757 7.757 8.090 -0.333 RESID 89 (L): N 121.710 121.710 121.703 0.007 RESID 89 (L): HA 4.168 4.168 4.161 0.007 RESID 89 (L): C 180.006 180.006 177.890 2.116 RESID 89 (L): CA 57.830 57.830 57.804 0.026 RESID 89 (L): CB 43.380 43.380 41.838 1.542 RESID 89 (L): H 8.173 8.173 7.422 0.751 RESID 90 (I): N 119.830 119.830 120.954 -1.124 RESID 90 (I): HA 3.545 3.545 3.410 0.135 RESID 90 (I): C 177.083 177.083 178.408 -1.325 RESID 90 (I): CA 62.910 62.910 65.052 -2.142 RESID 90 (I): CB 36.080 36.080 36.543 -0.463 RESID 90 (I): H 8.424 8.424 8.481 -0.057 RESID 91 (K): N 117.980 117.980 117.629 0.351 RESID 91 (K): HA 3.901 3.901 3.968 -0.067 RESID 91 (K): C 178.803 178.803 178.150 0.653 RESID 91 (K): CA 59.510 59.510 59.176 0.334 RESID 91 (K): CB 32.760 32.760 32.270 0.490 RESID 91 (K): H 7.569 7.569 8.149 -0.580 RESID 92 (V): N 115.450 115.450 118.364 -2.914 RESID 92 (V): HA 3.928 3.928 3.940 -0.012 RESID 92 (V): C 177.767 177.767 177.582 0.185 RESID 92 (V): CA 64.550 64.550 65.242 -0.692 RESID 92 (V): CB 32.790 32.790 32.783 0.007 RESID 92 (V): H 7.432 7.432 7.575 -0.143 RESID 93 (Q): N 117.250 117.250 119.578 -2.328 RESID 93 (Q): HA 3.997 3.997 3.939 0.058 RESID 93 (Q): C 178.756 178.756 178.918 -0.162 RESID 93 (Q): CA 57.560 57.560 58.092 -0.532 RESID 93 (Q): CB 28.670 28.670 28.582 0.088 RESID 93 (Q): H 8.127 8.127 8.388 -0.261 RESID 94 (I): N 118.013 118.013 119.576 -1.563 RESID 94 (I): HA 3.640 3.640 3.756 -0.116 RESID 94 (I): C 176.252 176.252 178.905 -2.653 RESID 94 (I): CA 64.980 64.980 64.975 0.005 RESID 94 (I): CB 37.130 37.130 37.563 -0.433 RESID 94 (I): H 8.390 8.390 8.010 0.380 RESID 95 (S): N 112.220 112.220 115.889 -3.669 RESID 95 (S): HA 4.158 4.158 4.191 -0.033 RESID 95 (S): C 174.893 174.893 175.747 -0.854 RESID 95 (S): CA 59.890 59.890 60.918 -1.028 RESID 95 (S): CB 63.170 63.170 62.961 0.209 RESID 95 (S): H 7.227 7.227 8.276 -1.049 RESID 96 (K): N 119.000 119.000 118.378 0.622 RESID 96 (K): HA 4.325 4.325 4.249 0.076 RESID 96 (K): C 175.903 175.903 175.870 0.033 RESID 96 (K): CA 56.600 56.600 56.766 -0.166 RESID 96 (K): CB 33.940 33.940 33.322 0.618 RESID 96 (K): H 7.250 7.250 7.477 -0.227 RESID 97 (I): N 120.530 120.530 121.085 -0.555 RESID 97 (I): HA 4.599 4.599 4.575 0.024 RESID 97 (I): C 173.784 173.784 174.132 -0.348 RESID 97 (I): CA 57.412 57.412 57.929 -0.517 RESID 97 (I): CB 37.560 37.560 40.234 -2.674 RESID 97 (I): H 7.713 7.713 7.446 0.267 RESID 98 (P): HA 4.293 4.293 4.300 -0.007 RESID 98 (P): C 178.885 178.885 178.317 0.568 RESID 98 (P): CA 66.320 66.320 65.838 0.482 RESID 98 (P): CB 32.270 32.270 32.128 0.142 RESID 99 (I): N 115.600 115.600 118.754 -3.154 RESID 99 (I): HA 4.292 4.292 3.936 0.356 RESID 99 (I): C 177.025 177.025 177.560 -0.535 RESID 99 (I): CA 63.780 63.780 64.512 -0.732 RESID 99 (I): CB 38.080 38.080 38.086 -0.006 RESID 99 (I): H 8.552 8.552 8.015 0.537 RESID 100 (L): N 119.430 119.430 119.850 -0.420 RESID 100 (L): HA 4.223 4.223 4.110 0.113 RESID 100 (L): C 178.223 178.223 179.475 -1.252 RESID 100 (L): CA 57.110 57.110 57.377 -0.267 RESID 100 (L): CB 42.220 42.220 41.444 0.776 RESID 100 (L): H 7.404 7.404 7.590 -0.186 RESID 101 (A): N 121.390 121.390 121.186 0.204 RESID 101 (A): HA 3.917 3.917 4.022 -0.105 RESID 101 (A): C 181.827 181.827 180.065 1.762 RESID 101 (A): CA 55.410 55.410 54.735 0.675 RESID 101 (A): CB 17.950 17.950 18.270 -0.320 RESID 101 (A): H 7.839 7.839 8.120 -0.281 RESID 102 (Q): N 115.470 115.470 116.511 -1.041 RESID 102 (Q): HA 4.077 4.077 4.028 0.049 RESID 102 (Q): C 176.572 176.572 176.881 -0.309 RESID 102 (Q): CA 57.580 57.580 57.961 -0.381 RESID 102 (Q): CB 28.630 28.630 29.070 -0.440 RESID 102 (Q): H 8.276 8.276 7.762 0.514 RESID 103 (H): N 115.980 115.980 114.745 1.235 RESID 103 (H): HA 5.124 5.124 4.902 0.222 RESID 103 (H): C 175.326 175.326 175.106 0.220 RESID 103 (H): CA 56.350 56.350 54.941 1.409 RESID 103 (H): CB 30.990 30.990 29.431 1.559 RESID 103 (H): H 7.450 7.450 7.553 -0.103 RESID 104 (E): N 122.920 122.920 121.765 1.155 RESID 104 (E): HA 3.813 3.813 4.005 -0.192 RESID 104 (E): C 177.960 177.960 177.968 -0.008 RESID 104 (E): CA 61.510 61.510 61.159 0.351 RESID 104 (E): CB 29.500 29.500 29.605 -0.105 RESID 104 (E): H 7.332 7.332 7.622 -0.290 RESID 105 (S): N 113.180 113.180 115.275 -2.095 RESID 105 (S): HA 4.234 4.234 4.292 -0.058 RESID 105 (S): C 177.512 177.512 176.721 0.791 RESID 105 (S): CA 62.100 62.100 61.016 1.084 RESID 105 (S): CB 62.100 62.100 62.796 -0.696 RESID 105 (S): H 8.931 8.931 8.575 0.356 RESID 106 (F): N 123.770 123.770 123.851 -0.081 RESID 106 (F): HA 4.427 4.427 4.340 0.088 RESID 106 (F): C 178.007 178.007 177.044 0.963 RESID 106 (F): CA 61.390 61.390 61.585 -0.195 RESID 106 (F): CB 39.130 39.130 39.305 -0.175 RESID 106 (F): H 8.040 8.040 7.437 0.603 RESID 107 (L): N 121.397 121.397 119.801 1.596 RESID 107 (L): HA 4.006 4.006 3.973 0.033 RESID 107 (L): C 178.165 178.165 179.020 -0.855 RESID 107 (L): CA 58.280 58.280 58.088 0.192 RESID 107 (L): CB 42.169 42.169 41.576 0.593 RESID 107 (L): H 8.481 8.481 8.820 -0.339 RESID 108 (R): N 117.450 117.450 119.009 -1.559 RESID 108 (R): HA 4.139 4.139 4.045 0.094 RESID 108 (R): C 178.343 178.343 178.145 0.198 RESID 108 (R): CA 59.580 59.580 59.835 -0.255 RESID 108 (R): CB 29.170 29.170 29.838 -0.668 RESID 108 (R): H 8.480 8.480 8.562 -0.082 RESID 109 (Q): N 119.098 119.098 119.581 -0.483 RESID 109 (Q): HA 4.075 4.075 3.937 0.138 RESID 109 (Q): CA 59.295 59.295 59.117 0.178 RESID 109 (Q): CB 29.508 29.508 28.485 1.024 RESID 109 (Q): H 7.886 7.886 8.346 -0.460 RESID 110 (K): N 121.110 121.110 121.213 -0.103 RESID 110 (K): HA 3.988 3.988 3.921 0.067 RESID 110 (K): C 178.368 178.368 178.675 -0.307 RESID 110 (K): CA 61.550 61.550 58.488 3.062 RESID 110 (K): CB 30.260 30.260 31.726 -1.466 RESID 110 (K): H 8.356 8.356 7.863 0.493 RESID 111 (I): N 116.870 116.870 120.027 -3.157 RESID 111 (I): HA 3.898 3.898 3.757 0.141 RESID 111 (I): C 178.036 178.036 176.945 1.091 RESID 111 (I): CA 65.101 65.101 64.128 0.973 RESID 111 (I): CB 36.915 36.915 37.482 -0.567 RESID 111 (I): H 7.848 7.848 8.103 -0.255 RESID 112 (C): N 123.990 123.990 118.481 5.509 RESID 112 (C): HA 4.081 4.081 4.055 0.026 RESID 112 (C): C 176.276 176.276 176.516 -0.240 RESID 112 (C): CA 65.400 65.400 64.099 1.301 RESID 112 (C): CB 27.370 27.370 27.532 -0.162 RESID 112 (C): H 7.473 7.473 7.574 -0.101 RESID 113 (L): N 120.218 120.218 121.295 -1.077 RESID 113 (L): HA 3.843 3.843 3.700 0.143 RESID 113 (L): C 178.584 178.584 179.046 -0.462 RESID 113 (L): CA 58.520 58.520 58.416 0.103 RESID 113 (L): CB 42.550 42.550 41.507 1.043 RESID 113 (L): H 8.443 8.443 8.584 -0.141 RESID 114 (M): N 116.910 116.910 117.424 -0.514 RESID 114 (M): HA 3.952 3.952 4.043 -0.091 RESID 114 (M): C 178.724 178.724 178.400 0.324 RESID 114 (M): CA 60.070 60.070 58.618 1.452 RESID 114 (M): CB 32.910 32.910 31.820 1.090 RESID 114 (M): H 8.840 8.840 8.682 0.158 RESID 115 (T): N 115.670 115.670 116.530 -0.860 RESID 115 (T): HA 4.083 4.083 4.068 0.015 RESID 115 (T): C 177.434 177.434 177.004 0.430 RESID 115 (T): CA 66.740 66.740 67.226 -0.486 RESID 115 (T): CB 68.630 68.630 68.425 0.204 RESID 115 (T): H 8.095 8.095 7.876 0.219 RESID 116 (L): N 125.420 125.420 123.255 2.165 RESID 116 (L): HA 3.855 3.855 3.973 -0.118 RESID 116 (L): C 176.903 176.903 178.499 -1.596 RESID 116 (L): CA 58.936 58.936 58.159 0.777 RESID 116 (L): CB 41.676 41.676 41.794 -0.118 RESID 116 (L): H 8.164 8.164 7.622 0.542 RESID 117 (I): N 114.740 114.740 119.441 -4.701 RESID 117 (I): HA 3.619 3.619 3.348 0.271 RESID 117 (I): C 177.806 177.806 177.733 0.073 RESID 117 (I): CA 64.590 64.590 65.786 -1.196 RESID 117 (I): CB 36.360 36.360 37.209 -0.849 RESID 117 (I): H 8.032 8.032 8.300 -0.268 RESID 118 (E): N 121.200 121.200 120.274 0.926 RESID 118 (E): HA 4.200 4.200 3.959 0.241 RESID 118 (E): C 178.314 178.314 178.758 -0.444 RESID 118 (E): CA 59.980 59.980 60.201 -0.221 RESID 118 (E): CB 29.380 29.380 29.666 -0.286 RESID 118 (E): H 8.176 8.176 8.657 -0.481 RESID 119 (T): N 114.460 114.460 116.824 -2.364 RESID 119 (T): HA 3.917 3.917 4.023 -0.106 RESID 119 (T): C 175.551 175.551 177.066 -1.515 RESID 119 (T): CA 67.470 67.470 66.951 0.519 RESID 119 (T): CB 69.110 69.110 68.566 0.544 RESID 119 (T): H 8.008 8.008 8.095 -0.087 RESID 120 (V): N 118.050 118.050 121.126 -3.076 RESID 120 (V): HA 3.620 3.620 3.704 -0.084 RESID 120 (V): C 178.213 178.213 178.121 0.092 RESID 120 (V): CA 66.020 66.020 66.497 -0.477 RESID 120 (V): CB 31.830 31.830 31.035 0.795 RESID 120 (V): H 7.800 7.800 8.389 -0.589 RESID 121 (F): N 118.360 118.360 121.779 -3.419 RESID 121 (F): HA 4.220 4.220 4.168 0.052 RESID 121 (F): C 178.739 178.739 178.043 0.696 RESID 121 (F): CA 61.540 61.540 61.999 -0.459 RESID 121 (F): CB 40.130 40.130 39.222 0.908 RESID 121 (F): H 8.370 8.370 8.308 0.062 RESID 122 (V): N 118.710 118.710 117.257 1.453 RESID 122 (V): HA 3.625 3.625 3.761 -0.136 RESID 122 (V): C 178.247 178.247 177.021 1.226 RESID 122 (V): CA 65.850 65.850 65.406 0.443 RESID 122 (V): CB 31.881 31.881 31.910 -0.029 RESID 122 (V): H 8.959 8.959 8.613 0.346 RESID 123 (K): N 115.960 115.960 117.625 -1.665 RESID 123 (K): HA 4.316 4.316 4.305 0.011 RESID 123 (K): C 176.148 176.148 175.769 0.379 RESID 123 (K): CA 56.530 56.530 55.772 0.758 RESID 123 (K): CB 32.030 32.030 32.052 -0.022 RESID 123 (K): H 7.688 7.688 7.955 -0.267 RESID 124 (N): N 117.440 117.440 117.341 0.099 RESID 124 (N): HA 4.344 4.344 4.270 0.074 RESID 124 (N): C 174.205 174.205 174.829 -0.624 RESID 124 (N): CA 53.920 53.920 53.809 0.112 RESID 124 (N): CB 37.070 37.070 36.915 0.155 RESID 124 (N): H 7.560 7.560 7.600 -0.040 RESID 125 (I): N 116.780 116.780 117.647 -0.867 RESID 125 (I): HA 4.110 4.110 4.008 0.102 RESID 125 (I): C 175.909 175.909 175.495 0.414 RESID 125 (I): CA 61.570 61.570 62.055 -0.485 RESID 125 (I): CB 39.970 39.970 38.428 1.542 RESID 125 (I): H 7.658 7.658 7.983 -0.325 RESID 126 (R): N 122.400 122.400 121.143 1.257 RESID 126 (R): HA 4.631 4.631 4.541 0.090 RESID 126 (R): C 175.296 175.296 175.223 0.073 RESID 126 (R): CA 55.210 55.210 55.858 -0.648 RESID 126 (R): CB 31.217 31.217 31.966 -0.749 RESID 126 (R): H 8.658 8.658 8.503 0.155 RESID 127 (M): N 119.870 119.870 117.774 2.096 RESID 127 (M): HA 5.412 5.412 5.318 0.094 RESID 127 (M): C 174.169 174.169 174.503 -0.334 RESID 127 (M): CA 55.130 55.130 54.477 0.653 RESID 127 (M): CB 35.300 35.300 36.023 -0.723 RESID 127 (M): H 7.487 7.487 7.653 -0.166 RESID 128 (L): N 124.940 124.940 122.583 2.357 RESID 128 (L): HA 4.890 4.890 4.889 0.001 RESID 128 (L): C 174.857 174.857 174.192 0.665 RESID 128 (L): CA 54.170 54.170 53.578 0.592 RESID 128 (L): CB 46.090 46.090 47.076 -0.986 RESID 128 (L): H 8.961 8.961 8.701 0.260 RESID 129 (S): N 119.080 119.080 116.643 2.437 RESID 129 (S): HA 5.503 5.503 5.112 0.391 RESID 129 (S): C 176.225 176.225 175.557 0.668 RESID 129 (S): CA 56.630 56.630 57.131 -0.501 RESID 129 (S): CB 66.030 66.030 64.971 1.059 RESID 129 (S): H 9.512 9.512 8.226 1.286 RESID 130 (F): N 120.530 120.530 123.259 -2.729 RESID 130 (F): HA 4.440 4.440 4.137 0.303 RESID 130 (F): C 179.046 179.046 177.573 1.473 RESID 130 (F): CA 58.730 58.730 59.712 -0.982 RESID 130 (F): CB 36.520 36.520 38.079 -1.559 RESID 130 (F): H 8.712 8.712 9.196 -0.484 RESID 131 (E): N 121.180 121.180 120.328 0.852 RESID 131 (E): HA 4.025 4.025 3.860 0.165 RESID 131 (E): C 178.039 178.039 178.278 -0.239 RESID 131 (E): CA 59.870 59.870 60.315 -0.445 RESID 131 (E): CB 29.470 29.470 29.208 0.262 RESID 131 (E): H 8.961 8.961 8.566 0.395 RESID 132 (D): N 120.930 120.930 119.498 1.432 RESID 132 (D): HA 4.397 4.397 4.451 -0.054 RESID 132 (D): C 180.369 180.369 178.711 1.658 RESID 132 (D): CA 57.690 57.690 57.135 0.555 RESID 132 (D): CB 40.740 40.740 40.702 0.038 RESID 132 (D): H 8.369 8.369 7.646 0.723 RESID 133 (I): N 120.360 120.360 119.539 0.821 RESID 133 (I): HA 3.509 3.509 3.604 -0.095 RESID 133 (I): C 178.895 178.895 178.160 0.735 RESID 133 (I): CA 66.280 66.280 65.824 0.456 RESID 133 (I): CB 37.530 37.530 37.807 -0.278 RESID 133 (I): H 8.062 8.062 8.363 -0.301 RESID 134 (S): N 120.050 120.050 116.580 3.470 RESID 134 (S): HA 4.074 4.074 4.245 -0.171 RESID 134 (S): C 176.934 176.934 176.374 0.560 RESID 134 (S): CA 61.240 61.240 61.310 -0.070 RESID 134 (S): CB 63.400 63.400 62.897 0.504 RESID 134 (S): H 8.823 8.823 8.382 0.441 RESID 135 (K): N 119.060 119.060 121.022 -1.962 RESID 135 (K): HA 3.930 3.930 4.030 -0.100 RESID 135 (K): C 178.986 178.986 178.734 0.252 RESID 135 (K): CA 59.270 59.270 58.439 0.831 RESID 135 (K): CB 32.470 32.470 31.914 0.556 RESID 135 (K): H 8.258 8.258 7.591 0.667 RESID 136 (A): N 118.350 118.350 121.211 -2.861 RESID 136 (A): HA 4.202 4.202 4.177 0.025 RESID 136 (A): C 178.653 178.653 179.220 -0.567 RESID 136 (A): CA 54.480 54.480 54.668 -0.188 RESID 136 (A): CB 18.841 18.841 18.853 -0.012 RESID 136 (A): H 7.538 7.538 8.171 -0.633 RESID 137 (T): N 101.770 101.770 109.517 -7.747 RESID 137 (T): HA 4.274 4.274 4.092 0.182 RESID 137 (T): C 172.932 172.932 175.284 -2.352 RESID 137 (T): CA 61.990 61.990 63.254 -1.264 RESID 137 (T): CB 71.200 71.200 70.374 0.826 RESID 137 (T): H 7.777 7.777 8.102 -0.325 RESID 138 (H): N 113.660 113.660 119.313 -5.653 RESID 138 (H): HA 3.959 3.959 3.994 -0.035 RESID 138 (H): C 173.700 173.700 173.168 0.532 RESID 138 (H): CA 56.330 56.330 56.844 -0.514 RESID 138 (H): CB 25.410 25.410 27.166 -1.756 RESID 138 (H): H 7.567 7.567 7.892 -0.325 RESID 139 (L): N 120.070 120.070 115.111 4.959 RESID 139 (L): HA 4.843 4.843 4.891 -0.048 RESID 139 (L): C 174.376 174.376 174.356 0.020 RESID 139 (L): CA 51.870 51.870 51.636 0.234 RESID 139 (L): CB 44.750 44.750 42.964 1.786 RESID 139 (L): H 7.513 7.513 7.460 0.053 RESID 140 (P): HA 4.391 4.391 4.642 -0.251 RESID 140 (P): C 177.985 177.985 178.393 -0.408 RESID 140 (P): CA 62.390 62.390 62.138 0.252 RESID 140 (P): CB 32.070 32.070 32.690 -0.620 RESID 141 (K): N 123.930 123.930 121.034 2.896 RESID 141 (K): HA 3.819 3.819 3.738 0.081 RESID 141 (K): C 178.083 178.083 178.058 0.025 RESID 141 (K): CA 60.830 60.830 60.447 0.383 RESID 141 (K): CB 31.890 31.890 32.037 -0.147 RESID 141 (K): H 8.950 8.950 8.476 0.474 RESID 142 (D): N 114.510 114.510 115.311 -0.801 RESID 142 (D): HA 4.495 4.495 4.402 0.093 RESID 142 (D): C 176.656 176.656 177.020 -0.364 RESID 142 (D): CA 55.590 55.590 56.386 -0.796 RESID 142 (D): CB 39.740 39.740 40.643 -0.903 RESID 142 (D): H 8.491 8.491 8.498 -0.007 RESID 143 (N): N 116.400 116.400 114.962 1.438 RESID 143 (N): HA 5.066 5.066 4.850 0.216 RESID 143 (N): C 175.954 175.954 176.279 -0.325 RESID 143 (N): CA 53.220 53.220 53.407 -0.187 RESID 143 (N): CB 40.950 40.950 40.636 0.314 RESID 143 (N): H 8.191 8.191 7.881 0.310 RESID 144 (V): N 120.490 120.490 120.941 -0.451 RESID 144 (V): HA 3.323 3.323 3.421 -0.098 RESID 144 (V): C 176.423 176.423 176.603 -0.180 RESID 144 (V): CA 66.990 66.990 66.605 0.385 RESID 144 (V): CB 31.440 31.440 30.917 0.523 RESID 144 (V): H 7.472 7.472 7.702 -0.230 RESID 145 (E): N 122.340 122.340 118.222 4.118 RESID 145 (E): HA 3.261 3.261 3.357 -0.096 RESID 145 (E): C 177.853 177.853 177.978 -0.125 RESID 145 (E): CA 60.830 60.830 59.283 1.547 RESID 145 (E): CB 28.810 28.810 28.703 0.107 RESID 145 (E): H 9.141 9.141 7.709 1.432 RESID 146 (H): N 116.970 116.970 119.138 -2.168 RESID 146 (H): HA 4.174 4.174 4.415 -0.241 RESID 146 (H): C 177.947 177.947 177.814 0.133 RESID 146 (H): CA 59.540 59.540 58.042 1.498 RESID 146 (H): CB 30.450 30.450 29.745 0.705 RESID 146 (H): H 8.162 8.162 7.339 0.823 RESID 147 (L): N 120.670 120.670 121.099 -0.429 RESID 147 (L): HA 3.960 3.960 4.058 -0.098 RESID 147 (L): C 178.427 178.427 178.865 -0.438 RESID 147 (L): CA 58.270 58.270 58.116 0.154 RESID 147 (L): CB 41.736 41.736 41.517 0.220 RESID 147 (L): H 7.336 7.336 7.689 -0.353 RESID 148 (V): N 118.060 118.060 115.910 2.150 RESID 148 (V): HA 3.223 3.223 3.685 -0.462 RESID 148 (V): C 177.801 177.801 177.950 -0.149 RESID 148 (V): CA 66.961 66.961 65.672 1.288 RESID 148 (V): CB 31.010 31.010 31.343 -0.333 RESID 148 (V): H 8.172 8.172 7.995 0.177 RESID 149 (M): N 117.770 117.770 119.518 -1.748 RESID 149 (M): HA 4.123 4.123 4.019 0.104 RESID 149 (M): C 179.823 179.823 178.647 1.176 RESID 149 (M): CA 58.630 58.630 59.390 -0.760 RESID 149 (M): CB 31.496 31.496 32.192 -0.696 RESID 149 (M): H 8.585 8.585 8.354 0.231 RESID 150 (R): N 121.900 121.900 118.692 3.208 RESID 150 (R): HA 4.094 4.094 4.132 -0.038 RESID 150 (R): C 177.928 177.928 178.352 -0.424 RESID 150 (R): CA 58.150 58.150 58.854 -0.704 RESID 150 (R): CB 28.750 28.750 29.726 -0.976 RESID 150 (R): H 8.160 8.160 8.069 0.091 RESID 151 (A): N 121.710 121.710 121.079 0.631 RESID 151 (A): HA 3.798 3.798 4.012 -0.214 RESID 151 (A): C 179.518 179.518 179.299 0.219 RESID 151 (A): CA 55.740 55.740 55.189 0.551 RESID 151 (A): CB 17.890 17.890 18.264 -0.374 RESID 151 (A): H 8.165 8.165 7.561 0.604 RESID 152 (I): N 118.590 118.590 118.240 0.350 RESID 152 (I): HA 4.382 4.382 3.823 0.559 RESID 152 (I): C 181.439 181.439 179.005 2.434 RESID 152 (I): CA 64.560 64.560 64.347 0.213 RESID 152 (I): CB 38.700 38.700 37.788 0.912 RESID 152 (I): H 8.331 8.331 7.603 0.728 RESID 153 (S): N 120.250 120.250 117.218 3.032 RESID 153 (S): HA 4.279 4.279 4.210 0.069 RESID 153 (S): C 176.745 176.745 176.335 0.410 RESID 153 (S): CA 62.040 62.040 61.436 0.604 RESID 153 (S): CB 62.930 62.930 62.961 -0.031 RESID 153 (S): H 8.756 8.756 7.767 0.989 RESID 154 (L): N 119.480 119.480 117.424 2.056 RESID 154 (L): HA 4.345 4.345 4.246 0.099 RESID 154 (L): C 177.351 177.351 177.164 0.187 RESID 154 (L): CA 55.455 55.455 55.849 -0.394 RESID 154 (L): CB 44.000 44.000 42.175 1.825 RESID 154 (L): H 8.129 8.129 7.965 0.164 RESID 155 (G): N 106.990 106.990 105.597 1.393 RESID 155 (G): C 174.867 174.867 175.219 -0.352 RESID 155 (G): CA 45.800 45.800 46.070 -0.270 RESID 155 (G): H 8.023 8.023 7.832 0.191 RESID 156 (L): N 116.510 116.510 118.386 -1.876 RESID 156 (L): HA 4.260 4.260 4.220 0.040 RESID 156 (L): C 175.387 175.387 176.527 -1.140 RESID 156 (L): CA 55.930 55.930 56.433 -0.503 RESID 156 (L): CB 43.220 43.220 42.762 0.458 RESID 156 (L): H 8.101 8.101 7.648 0.453 RESID 157 (L): N 112.790 112.790 109.785 3.005 RESID 157 (L): HA 5.000 5.000 5.010 -0.010 RESID 157 (L): C 175.382 175.382 175.230 0.152 RESID 157 (L): CA 53.640 53.640 53.361 0.279 RESID 157 (L): CB 46.560 46.560 45.536 1.024 RESID 157 (L): H 7.194 7.194 7.385 -0.191 RESID 158 (K): N 121.010 121.010 121.370 -0.360 RESID 158 (K): HA 4.795 4.795 4.849 -0.054 RESID 158 (K): C 175.461 175.461 175.503 -0.042 RESID 158 (K): CA 56.060 56.060 54.688 1.372 RESID 158 (K): CB 36.190 36.190 33.146 3.044 RESID 158 (K): H 9.056 9.056 8.915 0.141 RESID 159 (G): N 109.800 109.800 111.000 -1.200 RESID 159 (G): C 170.992 170.992 172.851 -1.859 RESID 159 (G): CA 46.140 46.140 45.396 0.744 RESID 159 (G): H 8.287 8.287 8.056 0.231 RESID 160 (S): N 112.940 112.940 114.034 -1.094 RESID 160 (S): HA 4.780 4.780 4.787 -0.007 RESID 160 (S): C 172.525 172.525 173.059 -0.534 RESID 160 (S): CA 56.840 56.840 57.499 -0.659 RESID 160 (S): CB 65.660 65.660 66.538 -0.878 RESID 160 (S): H 8.847 8.847 8.912 -0.065 RESID 161 (I): N 123.020 123.020 123.403 -0.383 RESID 161 (I): HA 4.406 4.406 4.342 0.064 RESID 161 (I): C 174.457 174.457 175.805 -1.348 RESID 161 (I): CA 61.419 61.419 59.358 2.061 RESID 161 (I): CB 40.228 40.228 37.285 2.943 RESID 161 (I): H 8.867 8.867 8.751 0.116 RESID 162 (D): N 128.130 128.130 130.667 -2.537 RESID 162 (D): HA 4.916 4.916 4.737 0.179 RESID 162 (D): C 176.575 176.575 176.793 -0.218 RESID 162 (D): CA 51.740 51.740 51.950 -0.210 RESID 162 (D): CB 41.140 41.140 39.468 1.672 RESID 162 (D): H 8.955 8.955 8.599 0.356 RESID 163 (Q): N 123.480 123.480 120.618 2.862 RESID 163 (Q): HA 3.853 3.853 3.907 -0.054 RESID 163 (Q): C 177.627 177.627 177.626 0.001 RESID 163 (Q): CA 59.210 59.210 57.978 1.232 RESID 163 (Q): CB 28.920 28.920 27.694 1.226 RESID 163 (Q): H 8.982 8.982 8.121 0.861 RESID 164 (V): N 119.220 119.220 119.857 -0.637 RESID 164 (V): HA 3.683 3.683 3.742 -0.059 RESID 164 (V): C 177.519 177.519 177.215 0.304 RESID 164 (V): CA 65.770 65.770 64.874 0.896 RESID 164 (V): CB 31.930 31.930 31.463 0.467 RESID 164 (V): H 7.974 7.974 8.179 -0.205 RESID 165 (N): N 114.430 114.430 116.613 -2.183 RESID 165 (N): HA 4.601 4.601 4.694 -0.093 RESID 165 (N): C 172.795 172.795 174.104 -1.309 RESID 165 (N): CA 52.900 52.900 53.166 -0.266 RESID 165 (N): CB 38.830 38.830 39.033 -0.203 RESID 165 (N): H 7.502 7.502 7.906 -0.404 RESID 166 (E): N 116.970 116.970 114.074 2.896 RESID 166 (E): HA 2.014 2.014 2.837 -0.823 RESID 166 (E): C 174.562 174.562 173.422 1.140 RESID 166 (E): CA 56.228 56.228 56.725 -0.497 RESID 166 (E): CB 26.816 26.816 27.224 -0.408 RESID 166 (E): H 7.268 7.268 7.351 -0.083 RESID 167 (L): N 117.360 117.360 116.324 1.036 RESID 167 (L): HA 4.998 4.998 4.973 0.025 RESID 167 (L): C 175.659 175.659 175.154 0.505 RESID 167 (L): CA 53.670 53.670 53.555 0.115 RESID 167 (L): CB 47.310 47.310 47.004 0.306 RESID 167 (L): H 7.699 7.699 7.384 0.315 RESID 168 (V): N 125.350 125.350 118.412 6.938 RESID 168 (V): HA 4.839 4.839 4.757 0.082 RESID 168 (V): C 174.792 174.792 174.895 -0.103 RESID 168 (V): CA 61.130 61.130 61.286 -0.156 RESID 168 (V): CB 34.349 34.349 35.947 -1.597 RESID 168 (V): H 9.445 9.445 9.110 0.335 RESID 169 (T): N 123.020 123.020 122.230 0.790 RESID 169 (T): HA 4.869 4.869 5.152 -0.283 RESID 169 (T): C 173.876 173.876 173.725 0.151 RESID 169 (T): CA 61.580 61.580 61.812 -0.232 RESID 169 (T): CB 69.750 69.750 70.395 -0.645 RESID 169 (T): H 8.824 8.824 9.051 -0.227 RESID 170 (I): N 126.700 126.700 126.777 -0.077 RESID 170 (I): HA 4.542 4.542 4.366 0.176 RESID 170 (I): C 175.672 175.672 175.465 0.207 RESID 170 (I): CA 60.330 60.330 60.448 -0.118 RESID 170 (I): CB 39.610 39.610 39.716 -0.106 RESID 170 (I): H 8.911 8.911 8.775 0.136 RESID 171 (S): N 122.780 122.780 119.280 3.500 RESID 171 (S): HA 4.670 4.670 4.738 -0.068 RESID 171 (S): C 174.700 174.700 173.588 1.112 RESID 171 (S): CA 58.280 58.280 58.778 -0.498 RESID 171 (S): CB 64.560 64.560 65.747 -1.187 RESID 171 (S): H 9.242 9.242 9.175 0.067 RESID 172 (W): N 123.970 123.970 120.564 3.406 RESID 172 (W): HA 4.635 4.635 4.802 -0.167 RESID 172 (W): C 172.618 172.618 173.358 -0.740 RESID 172 (W): CA 58.910 58.910 57.977 0.933 RESID 172 (W): CB 31.650 31.650 32.900 -1.250 RESID 172 (W): H 7.929 7.929 7.667 0.262 RESID 173 (V): N 123.660 123.660 122.846 0.814 RESID 173 (V): HA 4.130 4.130 4.109 0.021 RESID 173 (V): C 170.746 170.746 172.750 -2.004 RESID 173 (V): CA 59.100 59.100 59.832 -0.732 RESID 173 (V): CB 35.220 35.220 35.140 0.080 RESID 173 (V): H 6.764 6.764 7.281 -0.517 RESID 174 (Q): N 126.430 126.430 127.019 -0.589 RESID 174 (Q): HA 3.606 3.606 4.104 -0.498 RESID 174 (Q): C 172.955 172.955 174.659 -1.704 RESID 174 (Q): CA 54.050 54.050 54.794 -0.744 RESID 174 (Q): CB 29.760 29.760 29.478 0.282 RESID 174 (Q): H 7.071 7.071 8.488 -1.417 RESID 175 (P): HA 3.861 3.861 4.263 -0.402 RESID 175 (P): C 175.955 175.955 176.237 -0.282 RESID 175 (P): CA 62.750 62.750 63.051 -0.301 RESID 175 (P): CB 32.400 32.400 32.395 0.005 N HA C CA CB H RESID 4 (D): ----- ----- 0.146 1.879 -0.706 ----- RESID 5 (F): 0.259 -0.085 0.459 -0.389 -0.144 -1.117 RESID 6 (N): -2.363 -0.138 -0.787 -0.129 0.890 -1.218 RESID 7 (S): -4.677 0.073 1.089 -0.026 -0.520 0.192 RESID 8 (F): -0.491 -0.166 0.683 0.238 -0.401 -0.477 RESID 9 (Y): 1.008 -0.036 -0.422 -0.218 -0.203 -0.892 RESID 10 (Y): -3.643 0.136 2.643 0.924 -0.848 -0.206 RESID 11 (T): -0.842 0.236 ----- -0.230 0.857 0.277 RESID 12 (S): 2.301 -0.750 -0.591 0.736 -0.230 0.134 RESID 13 (L): 0.093 -0.096 1.568 0.936 -0.226 0.146 RESID 14 (L): -0.135 0.350 0.883 0.664 -0.106 -0.649 RESID 15 (Y): 2.471 0.224 0.339 -0.757 -0.162 -0.100 RESID 16 (L): 0.584 -0.029 0.247 -0.247 0.752 0.668 RESID 17 (S): 1.830 0.238 -0.331 1.193 0.190 0.184 RESID 18 (T): -2.250 0.361 0.122 -2.313 0.858 -0.002 RESID 19 (L): 2.415 -0.333 2.360 2.058 -2.730 -0.182 RESID 20 (E): 4.452 0.253 -0.064 -0.593 0.295 -0.179 RESID 21 (P): ----- 0.058 -1.171 -0.633 -0.074 ----- RESID 22 (S): -2.080 0.173 -0.513 -2.259 0.411 -0.665 RESID 23 (T): 7.396 -0.300 -0.418 -0.028 -1.593 -0.008 RESID 24 (S): 2.815 0.477 0.285 -3.092 0.770 -0.074 RESID 25 (I): 6.749 0.049 2.146 1.410 -0.644 0.066 RESID 26 (T): 5.295 0.020 0.106 0.349 1.741 0.438 RESID 27 (L): 0.653 0.071 0.498 0.366 -0.343 0.292 RESID 28 (A): -0.432 0.140 -1.652 0.434 -0.023 0.126 RESID 29 (E): 0.025 -0.035 0.599 0.219 0.621 0.019 RESID 30 (R): 0.894 -0.018 -1.368 0.677 0.894 -0.231 RESID 31 (Q): -1.061 -0.113 -0.823 -0.329 -0.049 0.202 RESID 32 (Q): -0.520 -0.239 -1.065 0.002 -0.280 -0.097 RESID 33 (L): -1.720 0.282 1.007 0.918 0.243 -0.853 RESID 34 (A): -0.903 -0.186 1.244 0.267 0.734 -0.450 RESID 35 (Y): 1.111 0.097 -0.649 0.555 0.447 0.292 RESID 36 (D): 1.195 0.134 1.888 0.553 -0.376 0.669 RESID 37 (L): 2.429 0.095 -0.274 -0.018 0.770 0.444 RESID 38 (S): 1.025 -0.482 -2.545 -2.843 0.805 -0.154 RESID 39 (I): -0.566 -0.152 -1.679 -1.105 -1.295 0.163 RESID 40 (S): -0.296 0.362 -0.593 0.634 -0.345 -0.462 RESID 41 (A): 0.660 -0.233 -1.304 -0.241 -0.183 -0.057 RESID 42 (L): -3.950 -0.512 0.810 0.676 0.028 -0.371 RESID 43 (L): 0.867 -0.217 0.276 1.104 0.341 -0.113 RESID 44 (G): 0.651 ----- 2.880 2.026 ----- 0.518 RESID 45 (D): 5.931 0.021 0.712 -1.646 -1.622 0.655 RESID 46 (K): 4.023 0.503 0.903 0.177 0.876 0.836 RESID 47 (I): -0.384 0.249 -0.622 -0.943 -1.149 -1.080 RESID 48 (Y): -0.498 0.198 -0.779 -0.923 0.027 0.399 RESID 49 (N): -2.892 0.630 -0.783 -1.398 2.021 -0.712 RESID 50 (F): 11.674 0.979 -0.978 -3.946 1.897 1.017 RESID 51 (G): 3.002 ----- 0.229 0.838 ----- 0.518 RESID 52 (E): -1.638 -0.167 -0.851 -0.349 0.666 -0.263 RESID 53 (L): -2.682 -0.020 -0.507 -0.322 1.338 -0.421 RESID 54 (L): 0.133 -0.225 1.317 0.985 0.116 0.317 RESID 55 (H): 1.746 -0.127 -0.789 0.138 -1.849 -0.169 RESID 56 (H): 2.889 -0.200 1.396 2.014 0.100 0.427 RESID 57 (P): ----- 0.005 1.061 0.608 0.580 ----- RESID 58 (I): 4.814 0.470 1.408 -1.551 0.514 4.304 RESID 59 (M): 5.137 -0.243 1.788 -1.225 -1.484 0.048 RESID 60 (E): -2.020 0.154 -0.148 -1.029 0.078 0.097 RESID 61 (T): -3.253 0.026 0.056 -0.445 0.520 -0.179 RESID 62 (I): -1.433 -0.034 -0.258 -0.635 0.427 -0.357 RESID 63 (V): 2.667 -0.141 -2.117 -1.599 0.042 -0.399 RESID 64 (N): 0.026 0.412 -2.860 -2.663 0.335 0.762 RESID 65 (D): 1.199 0.448 0.811 -2.721 2.312 -0.710 RESID 66 (S): ----- 0.382 0.960 0.788 1.694 -1.536 RESID 67 (N): -0.318 0.177 0.876 -0.251 0.021 0.618 RESID 68 (Y): 1.009 0.342 0.287 2.051 2.164 0.647 RESID 69 (D): 0.508 0.101 0.723 -0.030 -0.222 -0.166 RESID 70 (W): -0.035 -0.317 -1.770 -1.228 -0.864 0.375 RESID 71 (L): 3.347 -0.653 0.220 0.668 0.174 -0.183 RESID 72 (F): -2.105 -0.093 1.494 0.471 -0.281 -1.552 RESID 73 (Q): -0.519 0.277 0.922 0.281 -0.556 0.008 RESID 74 (L): 0.481 0.009 -0.469 0.501 -0.012 0.069 RESID 75 (L): -0.451 -0.063 1.814 0.373 1.332 -0.171 RESID 76 (N): -1.009 0.260 -0.657 0.809 1.078 0.059 RESID 77 (A): -0.581 0.174 0.124 0.706 -0.934 0.350 RESID 78 (L): -1.714 -0.158 -2.054 1.158 0.127 -0.388 RESID 79 (T): 0.131 -0.407 1.063 0.696 0.320 -0.494 RESID 80 (V): -0.681 0.002 0.552 0.367 0.046 0.609 RESID 81 (G): 3.026 ----- -0.656 1.164 ----- 0.086 RESID 82 (D): -2.154 0.292 -0.485 0.139 0.778 0.168 RESID 83 (F): 1.546 -0.287 0.936 1.857 1.069 0.299 RESID 84 (D): -1.143 0.061 0.367 0.270 -0.190 0.940 RESID 85 (K): 2.282 0.043 -0.475 -0.597 0.049 -0.236 RESID 86 (F): -2.441 -0.259 -1.126 0.837 1.153 -0.484 RESID 87 (D): -1.416 0.112 -0.008 0.173 1.244 -0.128 RESID 88 (S): -2.989 -0.091 0.802 -0.412 -0.084 -0.333 RESID 89 (L): 0.007 0.007 2.116 0.026 1.542 0.751 RESID 90 (I): -1.124 0.135 -1.325 -2.142 -0.463 -0.057 RESID 91 (K): 0.351 -0.067 0.653 0.334 0.490 -0.580 RESID 92 (V): -2.914 -0.012 0.185 -0.692 0.007 -0.143 RESID 93 (Q): -2.328 0.058 -0.162 -0.532 0.088 -0.261 RESID 94 (I): -1.563 -0.116 -2.653 0.005 -0.433 0.380 RESID 95 (S): -3.669 -0.033 -0.854 -1.028 0.209 -1.049 RESID 96 (K): 0.622 0.076 0.033 -0.166 0.618 -0.227 RESID 97 (I): -0.555 0.024 -0.348 -0.517 -2.674 0.267 RESID 98 (P): ----- -0.007 0.568 0.482 0.142 ----- RESID 99 (I): -3.154 0.356 -0.535 -0.732 -0.006 0.537 RESID 100 (L): -0.420 0.113 -1.252 -0.267 0.776 -0.186 RESID 101 (A): 0.204 -0.105 1.762 0.675 -0.320 -0.281 RESID 102 (Q): -1.041 0.049 -0.309 -0.381 -0.440 0.514 RESID 103 (H): 1.235 0.222 0.220 1.409 1.559 -0.103 RESID 104 (E): 1.155 -0.192 -0.008 0.351 -0.105 -0.290 RESID 105 (S): -2.095 -0.058 0.791 1.084 -0.696 0.356 RESID 106 (F): -0.081 0.088 0.963 -0.195 -0.175 0.603 RESID 107 (L): 1.596 0.033 -0.855 0.192 0.593 -0.339 RESID 108 (R): -1.559 0.094 0.198 -0.255 -0.668 -0.082 RESID 109 (Q): -0.483 0.138 ----- 0.178 1.024 -0.460 RESID 110 (K): -0.103 0.067 -0.307 3.062 -1.466 0.493 RESID 111 (I): -3.157 0.141 1.091 0.973 -0.567 -0.255 RESID 112 (C): 5.509 0.026 -0.240 1.301 -0.162 -0.101 RESID 113 (L): -1.077 0.143 -0.462 0.103 1.043 -0.141 RESID 114 (M): -0.514 -0.091 0.324 1.452 1.090 0.158 RESID 115 (T): -0.860 0.015 0.430 -0.486 0.204 0.219 RESID 116 (L): 2.165 -0.118 -1.596 0.777 -0.118 0.542 RESID 117 (I): -4.701 0.271 0.073 -1.196 -0.849 -0.268 RESID 118 (E): 0.926 0.241 -0.444 -0.221 -0.286 -0.481 RESID 119 (T): -2.364 -0.106 -1.515 0.519 0.544 -0.087 RESID 120 (V): -3.076 -0.084 0.092 -0.477 0.795 -0.589 RESID 121 (F): -3.419 0.052 0.696 -0.459 0.908 0.062 RESID 122 (V): 1.453 -0.136 1.226 0.443 -0.029 0.346 RESID 123 (K): -1.665 0.011 0.379 0.758 -0.022 -0.267 RESID 124 (N): 0.099 0.074 -0.624 0.112 0.155 -0.040 RESID 125 (I): -0.867 0.102 0.414 -0.485 1.542 -0.325 RESID 126 (R): 1.257 0.090 0.073 -0.648 -0.749 0.155 RESID 127 (M): 2.096 0.094 -0.334 0.653 -0.723 -0.166 RESID 128 (L): 2.357 0.001 0.665 0.592 -0.986 0.260 RESID 129 (S): 2.437 0.391 0.668 -0.501 1.059 1.286 RESID 130 (F): -2.729 0.303 1.473 -0.982 -1.559 -0.484 RESID 131 (E): 0.852 0.165 -0.239 -0.445 0.262 0.395 RESID 132 (D): 1.432 -0.054 1.658 0.555 0.038 0.723 RESID 133 (I): 0.821 -0.095 0.735 0.456 -0.278 -0.301 RESID 134 (S): 3.470 -0.171 0.560 -0.070 0.504 0.441 RESID 135 (K): -1.962 -0.100 0.252 0.831 0.556 0.667 RESID 136 (A): -2.861 0.025 -0.567 -0.188 -0.012 -0.633 RESID 137 (T): -7.747 0.182 -2.352 -1.264 0.826 -0.325 RESID 138 (H): -5.653 -0.035 0.532 -0.514 -1.756 -0.325 RESID 139 (L): 4.959 -0.048 0.020 0.234 1.786 0.053 RESID 140 (P): ----- -0.251 -0.408 0.252 -0.620 ----- RESID 141 (K): 2.896 0.081 0.025 0.383 -0.147 0.474 RESID 142 (D): -0.801 0.093 -0.364 -0.796 -0.903 -0.007 RESID 143 (N): 1.438 0.216 -0.325 -0.187 0.314 0.310 RESID 144 (V): -0.451 -0.098 -0.180 0.385 0.523 -0.230 RESID 145 (E): 4.118 -0.096 -0.125 1.547 0.107 1.432 RESID 146 (H): -2.168 -0.241 0.133 1.498 0.705 0.823 RESID 147 (L): -0.429 -0.098 -0.438 0.154 0.220 -0.353 RESID 148 (V): 2.150 -0.462 -0.149 1.288 -0.333 0.177 RESID 149 (M): -1.748 0.104 1.176 -0.760 -0.696 0.231 RESID 150 (R): 3.208 -0.038 -0.424 -0.704 -0.976 0.091 RESID 151 (A): 0.631 -0.214 0.219 0.551 -0.374 0.604 RESID 152 (I): 0.350 0.559 2.434 0.213 0.912 0.728 RESID 153 (S): 3.032 0.069 0.410 0.604 -0.031 0.989 RESID 154 (L): 2.056 0.099 0.187 -0.394 1.825 0.164 RESID 155 (G): 1.393 ----- -0.352 -0.270 ----- 0.191 RESID 156 (L): -1.876 0.040 -1.140 -0.503 0.458 0.453 RESID 157 (L): 3.005 -0.010 0.152 0.279 1.024 -0.191 RESID 158 (K): -0.360 -0.054 -0.042 1.372 3.044 0.141 RESID 159 (G): -1.200 ----- -1.859 0.744 ----- 0.231 RESID 160 (S): -1.094 -0.007 -0.534 -0.659 -0.878 -0.065 RESID 161 (I): -0.383 0.064 -1.348 2.061 2.943 0.116 RESID 162 (D): -2.537 0.179 -0.218 -0.210 1.672 0.356 RESID 163 (Q): 2.862 -0.054 0.001 1.232 1.226 0.861 RESID 164 (V): -0.637 -0.059 0.304 0.896 0.467 -0.205 RESID 165 (N): -2.183 -0.093 -1.309 -0.266 -0.203 -0.404 RESID 166 (E): 2.896 -0.823 1.140 -0.497 -0.408 -0.083 RESID 167 (L): 1.036 0.025 0.505 0.115 0.306 0.315 RESID 168 (V): 6.938 0.082 -0.103 -0.156 -1.597 0.335 RESID 169 (T): 0.790 -0.283 0.151 -0.232 -0.645 -0.227 RESID 170 (I): -0.077 0.176 0.207 -0.118 -0.106 0.136 RESID 171 (S): 3.500 -0.068 1.112 -0.498 -1.187 0.067 RESID 172 (W): 3.406 -0.167 -0.740 0.933 -1.250 0.262 RESID 173 (V): 0.814 0.021 -2.004 -0.732 0.080 -0.517 RESID 174 (Q): -0.589 -0.498 -1.704 -0.744 0.282 -1.417 RESID 175 (P): ----- -0.402 -0.282 -0.301 0.005 ----- DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 165 Average Difference: -0.277 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 177 Average Difference: -0.018 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 170 Average Difference: -0.026 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 173 Average Difference: -0.032 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 168 Average Difference: -0.143 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 166 Average Difference: -0.037 +/- 0.602 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.116 0.024 RESID 2 (K): CA 56.090 56.090 55.675 0.415 RESID 2 (K): CB 32.930 32.930 30.843 2.087 RESID 4 (D): C 176.140 176.140 175.625 0.515 RESID 4 (D): CA 55.530 55.530 53.152 2.378 RESID 4 (D): CB 41.980 41.980 42.334 -0.354 RESID 5 (F): N 122.270 122.270 124.568 -2.298 RESID 5 (F): HA 4.179 4.179 4.283 -0.104 RESID 5 (F): C 177.706 177.706 177.000 0.706 RESID 5 (F): CA 61.880 61.880 62.136 -0.256 RESID 5 (F): CB 38.900 38.900 39.063 -0.163 RESID 5 (F): H 7.853 7.853 8.875 -1.022 RESID 6 (N): N 114.920 114.920 117.287 -2.367 RESID 6 (N): HA 4.401 4.401 4.561 -0.160 RESID 6 (N): C 176.990 176.990 177.669 -0.679 RESID 6 (N): CA 56.470 56.470 56.312 0.158 RESID 6 (N): CB 39.223 39.223 38.523 0.700 RESID 6 (N): H 8.051 8.051 8.883 -0.832 RESID 7 (S): N 112.970 112.970 117.155 -4.185 RESID 7 (S): HA 4.435 4.435 4.289 0.146 RESID 7 (S): C 177.780 177.780 176.737 1.043 RESID 7 (S): CA 61.440 61.440 62.194 -0.754 RESID 7 (S): CB 62.770 62.770 63.191 -0.421 RESID 7 (S): H 8.041 8.041 8.675 -0.634 RESID 8 (F): N 123.560 123.560 123.618 -0.058 RESID 8 (F): HA 4.067 4.067 4.205 -0.138 RESID 8 (F): C 177.959 177.959 177.097 0.862 RESID 8 (F): CA 62.110 62.110 61.334 0.776 RESID 8 (F): CB 38.966 38.966 39.295 -0.329 RESID 8 (F): H 8.364 8.364 8.439 -0.075 RESID 9 (Y): N 122.550 122.550 121.732 0.818 RESID 9 (Y): HA 4.000 4.000 3.983 0.017 RESID 9 (Y): C 176.360 176.360 176.559 -0.199 RESID 9 (Y): CA 62.010 62.010 62.050 -0.041 RESID 9 (Y): CB 38.200 38.200 38.322 -0.122 RESID 9 (Y): H 8.230 8.230 9.131 -0.901 RESID 10 (Y): N 115.490 115.490 119.124 -3.634 RESID 10 (Y): HA 4.106 4.106 3.917 0.189 RESID 10 (Y): C 180.280 180.280 177.447 2.833 RESID 10 (Y): CA 62.520 62.520 61.482 1.038 RESID 10 (Y): CB 37.930 37.930 38.716 -0.786 RESID 10 (Y): H 7.958 7.958 7.944 0.014 RESID 11 (T): N 115.140 115.140 116.904 -1.764 RESID 11 (T): HA 3.934 3.934 3.576 0.358 RESID 11 (T): CA 66.560 66.560 66.877 -0.317 RESID 11 (T): CB 68.750 68.750 68.172 0.578 RESID 11 (T): H 8.806 8.806 8.542 0.264 RESID 12 (S): N 120.384 120.384 117.813 2.571 RESID 12 (S): HA 3.346 3.346 4.016 -0.670 RESID 12 (S): C 175.891 175.891 176.212 -0.321 RESID 12 (S): CA 62.740 62.740 62.218 0.522 RESID 12 (S): CB 62.580 62.580 62.758 -0.178 RESID 12 (S): H 8.151 8.151 7.898 0.253 RESID 13 (L): N 121.640 121.640 121.841 -0.201 RESID 13 (L): HA 3.801 3.801 3.780 0.021 RESID 13 (L): C 180.374 180.374 178.245 2.129 RESID 13 (L): CA 58.350 58.350 57.456 0.894 RESID 13 (L): CB 41.410 41.410 41.590 -0.180 RESID 13 (L): H 7.893 7.893 7.681 0.212 RESID 14 (L): N 120.470 120.470 119.894 0.576 RESID 14 (L): HA 4.161 4.161 3.756 0.405 RESID 14 (L): C 179.880 179.880 178.459 1.421 RESID 14 (L): CA 58.000 58.000 57.489 0.512 RESID 14 (L): CB 41.550 41.550 41.721 -0.172 RESID 14 (L): H 7.528 7.528 8.072 -0.544 RESID 15 (Y): N 122.257 122.257 118.619 3.638 RESID 15 (Y): HA 4.265 4.265 4.189 0.076 RESID 15 (Y): C 177.033 177.033 176.735 0.298 RESID 15 (Y): CA 60.730 60.730 60.699 0.031 RESID 15 (Y): CB 38.100 38.100 38.409 -0.309 RESID 15 (Y): H 8.135 8.135 8.186 -0.051 RESID 16 (L): N 118.440 118.440 117.149 1.291 RESID 16 (L): HA 3.805 3.805 3.857 -0.052 RESID 16 (L): C 179.055 179.055 179.416 -0.361 RESID 16 (L): CA 57.213 57.213 57.310 -0.097 RESID 16 (L): CB 42.065 42.065 41.409 0.656 RESID 16 (L): H 8.452 8.452 7.412 1.040 RESID 17 (S): N 114.450 114.450 114.365 0.085 RESID 17 (S): HA 4.430 4.430 4.202 0.228 RESID 17 (S): C 175.197 175.197 175.795 -0.598 RESID 17 (S): CA 61.040 61.040 60.832 0.208 RESID 17 (S): CB 63.460 63.460 63.194 0.266 RESID 17 (S): H 7.848 7.848 7.738 0.110 RESID 18 (T): N 110.850 110.850 111.567 -0.717 RESID 18 (T): HA 4.452 4.452 4.282 0.170 RESID 18 (T): C 174.439 174.439 174.360 0.079 RESID 18 (T): CA 61.421 61.421 61.378 0.043 RESID 18 (T): CB 69.940 69.940 69.164 0.776 RESID 18 (T): H 7.505 7.505 7.585 -0.080 RESID 19 (L): N 123.180 123.180 123.834 -0.654 RESID 19 (L): HA 4.160 4.160 3.876 0.284 RESID 19 (L): C 176.926 176.926 176.823 0.103 RESID 19 (L): CA 55.290 55.290 55.363 -0.073 RESID 19 (L): CB 42.448 42.448 42.370 0.078 RESID 19 (L): H 7.095 7.095 7.042 0.053 RESID 20 (E): N 125.330 125.330 125.893 -0.563 RESID 20 (E): HA 4.608 4.608 4.388 0.220 RESID 20 (E): C 175.915 175.915 175.513 0.402 RESID 20 (E): CA 54.773 54.773 55.002 -0.229 RESID 20 (E): CB 29.590 29.590 29.723 -0.133 RESID 20 (E): H 8.535 8.535 8.374 0.161 RESID 21 (P): HA 4.333 4.333 4.204 0.129 RESID 21 (P): C 177.196 177.196 177.117 0.079 RESID 21 (P): CA 64.780 64.780 64.381 0.399 RESID 21 (P): CB 31.850 31.850 31.923 -0.073 RESID 22 (S): N 111.220 111.220 115.765 -4.545 RESID 22 (S): HA 4.398 4.398 4.456 -0.058 RESID 22 (S): C 175.056 175.056 174.930 0.126 RESID 22 (S): CA 58.530 58.530 58.263 0.267 RESID 22 (S): CB 63.500 63.500 62.226 1.274 RESID 22 (S): H 7.967 7.967 8.270 -0.303 RESID 23 (T): N 117.440 117.440 116.396 1.044 RESID 23 (T): HA 4.279 4.279 4.325 -0.046 RESID 23 (T): C 174.573 174.573 174.761 -0.188 RESID 23 (T): CA 62.920 62.920 61.640 1.280 RESID 23 (T): CB 69.260 69.260 67.610 1.650 RESID 23 (T): H 7.936 7.936 8.052 -0.116 RESID 24 (S): N 119.820 119.820 116.704 3.116 RESID 24 (S): HA 4.485 4.485 4.308 0.177 RESID 24 (S): C 174.082 174.082 175.034 -0.952 RESID 24 (S): CA 58.600 58.600 59.339 -0.739 RESID 24 (S): CB 63.430 63.430 63.349 0.081 RESID 24 (S): H 8.438 8.438 8.080 0.358 RESID 25 (I): N 123.140 123.140 122.674 0.466 RESID 25 (I): HA 4.479 4.479 4.084 0.395 RESID 25 (I): C 176.472 176.472 175.680 0.792 RESID 25 (I): CA 61.010 61.010 61.644 -0.634 RESID 25 (I): CB 39.460 39.460 38.783 0.677 RESID 25 (I): H 7.870 7.870 7.675 0.195 RESID 26 (T): N 118.120 118.120 114.379 3.741 RESID 26 (T): HA 4.394 4.394 4.716 -0.322 RESID 26 (T): C 175.540 175.540 175.275 0.265 RESID 26 (T): CA 61.890 61.890 59.837 2.053 RESID 26 (T): CB 71.320 71.320 71.429 -0.109 RESID 26 (T): H 8.649 8.649 8.009 0.640 RESID 27 (L): N 123.130 123.130 121.849 1.281 RESID 27 (L): HA 4.089 4.089 4.071 0.018 RESID 27 (L): C 178.653 178.653 178.201 0.452 RESID 27 (L): CA 58.760 58.760 57.607 1.153 RESID 27 (L): CB 41.180 41.180 41.493 -0.313 RESID 27 (L): H 8.766 8.766 8.723 0.043 RESID 28 (A): N 119.510 119.510 120.829 -1.319 RESID 28 (A): HA 4.263 4.263 4.106 0.157 RESID 28 (A): C 178.218 178.218 179.996 -1.778 RESID 28 (A): CA 55.320 55.320 54.815 0.506 RESID 28 (A): CB 18.120 18.120 18.129 -0.009 RESID 28 (A): H 8.546 8.546 8.329 0.217 RESID 29 (E): N 118.210 118.210 118.367 -0.157 RESID 29 (E): HA 4.081 4.081 4.068 0.013 RESID 29 (E): C 179.929 179.929 179.457 0.472 RESID 29 (E): CA 59.300 59.300 59.359 -0.060 RESID 29 (E): CB 30.076 30.076 29.473 0.603 RESID 29 (E): H 7.719 7.719 7.828 -0.109 RESID 30 (R): N 121.350 121.350 119.912 1.438 RESID 30 (R): HA 3.959 3.959 4.044 -0.085 RESID 30 (R): C 177.538 177.538 178.919 -1.381 RESID 30 (R): CA 60.645 60.645 59.629 1.016 RESID 30 (R): CB 31.000 31.000 30.076 0.924 RESID 30 (R): H 8.410 8.410 8.518 -0.108 RESID 31 (Q): N 117.670 117.670 119.738 -2.068 RESID 31 (Q): HA 3.952 3.952 3.993 -0.041 RESID 31 (Q): C 178.220 178.220 178.794 -0.574 RESID 31 (Q): CA 58.955 58.955 59.193 -0.237 RESID 31 (Q): CB 28.630 28.630 28.582 0.048 RESID 31 (Q): H 8.742 8.742 8.533 0.209 RESID 32 (Q): N 117.910 117.910 119.084 -1.174 RESID 32 (Q): HA 3.987 3.987 4.022 -0.035 RESID 32 (Q): C 177.712 177.712 178.642 -0.930 RESID 32 (Q): CA 58.330 58.330 58.443 -0.113 RESID 32 (Q): CB 28.320 28.320 28.331 -0.011 RESID 32 (Q): H 7.732 7.732 7.946 -0.214 RESID 33 (L): N 119.680 119.680 121.425 -1.745 RESID 33 (L): HA 4.404 4.404 4.057 0.347 RESID 33 (L): C 178.876 178.876 178.199 0.677 RESID 33 (L): CA 58.050 58.050 57.582 0.468 RESID 33 (L): CB 41.800 41.800 41.261 0.539 RESID 33 (L): H 7.846 7.846 8.472 -0.626 RESID 34 (A): N 121.660 121.660 122.047 -0.387 RESID 34 (A): HA 3.741 3.741 3.920 -0.179 RESID 34 (A): C 180.025 180.025 179.172 0.853 RESID 34 (A): CA 55.670 55.670 55.230 0.440 RESID 34 (A): CB 18.940 18.940 18.124 0.816 RESID 34 (A): H 8.308 8.308 8.566 -0.258 RESID 35 (Y): N 120.860 120.860 119.434 1.426 RESID 35 (Y): HA 3.758 3.758 3.848 -0.090 RESID 35 (Y): C 176.384 176.384 177.373 -0.989 RESID 35 (Y): CA 62.020 62.020 61.940 0.080 RESID 35 (Y): CB 38.460 38.460 38.081 0.379 RESID 35 (Y): H 8.457 8.457 8.433 0.024 RESID 36 (D): N 120.570 120.570 119.076 1.494 RESID 36 (D): HA 4.235 4.235 4.082 0.153 RESID 36 (D): C 180.544 180.544 178.621 1.923 RESID 36 (D): CA 57.940 57.940 57.063 0.877 RESID 36 (D): CB 40.470 40.470 40.880 -0.410 RESID 36 (D): H 9.072 9.072 8.217 0.855 RESID 37 (L): N 123.000 123.000 121.619 1.381 RESID 37 (L): HA 4.146 4.146 4.112 0.034 RESID 37 (L): C 178.743 178.743 178.267 0.476 RESID 37 (L): CA 58.614 58.614 58.784 -0.170 RESID 37 (L): CB 42.810 42.810 42.006 0.804 RESID 37 (L): H 9.068 9.068 8.567 0.501 RESID 38 (S): N 116.650 116.650 115.131 1.519 RESID 38 (S): HA 3.680 3.680 4.120 -0.440 RESID 38 (S): C 174.113 174.113 176.764 -2.651 RESID 38 (S): CA 59.430 59.430 62.213 -2.783 RESID 38 (S): CB 63.559 63.559 62.866 0.693 RESID 38 (S): H 7.824 7.824 7.795 0.029 RESID 39 (I): N 121.198 121.198 122.536 -1.338 RESID 39 (I): HA 3.405 3.405 3.519 -0.114 RESID 39 (I): C 176.113 176.113 177.688 -1.575 RESID 39 (I): CA 62.360 62.360 63.630 -1.270 RESID 39 (I): CB 35.348 35.348 36.612 -1.264 RESID 39 (I): H 8.313 8.313 8.304 0.009 RESID 40 (S): N 115.537 115.537 115.599 -0.062 RESID 40 (S): HA 4.534 4.534 4.258 0.276 RESID 40 (S): C 174.881 174.881 175.513 -0.632 RESID 40 (S): CA 62.520 62.520 61.949 0.571 RESID 40 (S): CB 62.670 62.670 62.937 -0.267 RESID 40 (S): H 7.961 7.961 8.372 -0.411 RESID 41 (A): N 123.360 123.360 122.808 0.552 RESID 41 (A): HA 3.592 3.592 3.840 -0.248 RESID 41 (A): C 178.822 178.822 180.101 -1.279 RESID 41 (A): CA 54.122 54.122 54.266 -0.144 RESID 41 (A): CB 18.390 18.390 18.260 0.130 RESID 41 (A): H 7.878 7.878 7.596 0.282 RESID 42 (L): N 115.790 115.790 119.359 -3.569 RESID 42 (L): HA 3.576 3.576 4.110 -0.534 RESID 42 (L): C 179.683 179.683 178.676 1.007 RESID 42 (L): CA 58.731 58.731 57.633 1.098 RESID 42 (L): CB 42.210 42.210 42.222 -0.012 RESID 42 (L): H 7.737 7.737 8.010 -0.273 RESID 43 (L): N 113.670 113.670 113.983 -0.313 RESID 43 (L): HA 4.007 4.007 4.321 -0.314 RESID 43 (L): C 177.279 177.279 177.169 0.110 RESID 43 (L): CA 54.930 54.930 54.049 0.881 RESID 43 (L): CB 40.820 40.820 40.814 0.006 RESID 43 (L): H 7.798 7.798 7.888 -0.090 RESID 44 (G): N 108.270 108.270 107.962 0.308 RESID 44 (G): C 177.020 177.020 175.398 1.622 RESID 44 (G): CA 46.890 46.890 45.095 1.795 RESID 44 (G): H 7.984 7.984 7.387 0.597 RESID 45 (D): N 128.400 128.400 124.512 3.888 RESID 45 (D): HA 4.559 4.559 4.449 0.110 RESID 45 (D): C 177.183 177.183 176.713 0.470 RESID 45 (D): CA 55.450 55.450 56.946 -1.496 RESID 45 (D): CB 39.790 39.790 41.278 -1.488 RESID 45 (D): H 9.073 9.073 8.907 0.166 RESID 46 (K): N 117.230 117.230 113.749 3.481 RESID 46 (K): HA 4.945 4.945 4.491 0.454 RESID 46 (K): C 176.544 176.544 175.673 0.871 RESID 46 (K): CA 55.610 55.610 55.841 -0.231 RESID 46 (K): CB 33.960 33.960 32.720 1.240 RESID 46 (K): H 8.987 8.987 8.221 0.766 RESID 47 (I): N 121.540 121.540 124.799 -3.259 RESID 47 (I): HA 4.097 4.097 4.020 0.077 RESID 47 (I): C 174.082 174.082 175.805 -1.723 RESID 47 (I): CA 61.080 61.080 61.753 -0.673 RESID 47 (I): CB 37.008 37.008 36.250 0.758 RESID 47 (I): H 6.840 6.840 7.485 -0.645 RESID 48 (Y): N 123.820 123.820 128.904 -5.084 RESID 48 (Y): HA 4.309 4.309 4.090 0.219 RESID 48 (Y): C 173.249 173.249 173.806 -0.557 RESID 48 (Y): CA 57.350 57.350 60.109 -2.759 RESID 48 (Y): CB 39.230 39.230 38.971 0.259 RESID 48 (Y): H 8.511 8.511 7.875 0.636 RESID 49 (N): N 116.100 116.100 113.765 2.335 RESID 49 (N): HA 4.451 4.451 3.973 0.478 RESID 49 (N): C 175.429 175.429 174.829 0.600 RESID 49 (N): CA 53.077 53.077 51.189 1.888 RESID 49 (N): CB 39.916 39.916 39.766 0.150 RESID 49 (N): H 6.906 6.906 6.935 -0.029 RESID 50 (F): N 124.360 124.360 122.431 1.929 RESID 50 (F): HA 5.011 5.011 4.253 0.758 RESID 50 (F): C 176.190 176.190 177.228 -1.038 RESID 50 (F): CA 55.863 55.863 58.610 -2.747 RESID 50 (F): CB 38.482 38.482 38.858 -0.376 RESID 50 (F): H 8.980 8.980 8.225 0.755 RESID 51 (G): N 109.740 109.740 106.924 2.816 RESID 51 (G): C 175.758 175.758 175.078 0.680 RESID 51 (G): CA 48.300 48.300 46.433 1.867 RESID 51 (G): H 8.658 8.658 8.155 0.503 RESID 52 (E): N 120.700 120.700 120.235 0.465 RESID 52 (E): HA 4.082 4.082 4.654 -0.572 RESID 52 (E): C 178.240 178.240 177.653 0.587 RESID 52 (E): CA 59.210 59.210 56.311 2.899 RESID 52 (E): CB 29.739 29.739 30.746 -1.007 RESID 52 (E): H 8.321 8.321 8.145 0.176 RESID 53 (L): N 119.400 119.400 124.080 -4.680 RESID 53 (L): HA 4.158 4.158 4.170 -0.012 RESID 53 (L): C 178.344 178.344 177.817 0.527 RESID 53 (L): CA 57.790 57.790 58.517 -0.727 RESID 53 (L): CB 42.840 42.840 41.946 0.894 RESID 53 (L): H 7.694 7.694 7.709 -0.015 RESID 54 (L): N 114.230 114.230 117.580 -3.350 RESID 54 (L): HA 3.923 3.923 4.077 -0.154 RESID 54 (L): C 178.643 178.643 177.193 1.450 RESID 54 (L): CA 57.730 57.730 56.715 1.014 RESID 54 (L): CB 41.850 41.850 41.730 0.120 RESID 54 (L): H 8.369 8.369 8.154 0.215 RESID 55 (H): N 113.420 113.420 116.332 -2.912 RESID 55 (H): HA 4.707 4.707 4.788 -0.081 RESID 55 (H): C 173.981 173.981 174.397 -0.416 RESID 55 (H): CA 55.520 55.520 55.748 -0.228 RESID 55 (H): CB 29.280 29.280 31.215 -1.935 RESID 55 (H): H 7.569 7.569 8.177 -0.608 RESID 56 (H): N 126.050 126.050 123.069 2.981 RESID 56 (H): HA 4.481 4.481 4.737 -0.256 RESID 56 (H): C 176.705 176.705 174.351 2.354 RESID 56 (H): CA 57.350 57.350 55.605 1.746 RESID 56 (H): CB 31.720 31.720 30.902 0.817 RESID 56 (H): H 8.068 8.068 8.058 0.010 RESID 57 (P): HA 4.377 4.377 4.494 -0.117 RESID 57 (P): C 179.790 179.790 175.422 4.368 RESID 57 (P): CA 65.440 65.440 63.985 1.455 RESID 57 (P): CB 32.430 32.430 30.409 2.021 RESID 58 (I): N 124.900 124.900 121.172 3.728 RESID 58 (I): HA 4.270 4.270 4.451 -0.181 RESID 58 (I): C 177.782 177.782 175.497 2.285 RESID 58 (I): CA 62.530 62.530 60.964 1.566 RESID 58 (I): CB 38.270 38.270 40.691 -2.421 RESID 58 (I): H 11.871 11.871 8.756 3.115 RESID 59 (M): N 120.230 120.230 120.285 -0.055 RESID 59 (M): HA 4.431 4.431 4.209 0.222 RESID 59 (M): C 178.757 178.757 177.969 0.788 RESID 59 (M): CA 55.720 55.720 56.803 -1.083 RESID 59 (M): CB 30.980 30.980 30.975 0.005 RESID 59 (M): H 8.152 8.152 7.798 0.354 RESID 60 (E): N 119.080 119.080 118.574 0.506 RESID 60 (E): HA 4.008 4.008 3.890 0.118 RESID 60 (E): C 178.242 178.242 178.499 -0.257 RESID 60 (E): CA 58.520 58.520 59.125 -0.605 RESID 60 (E): CB 29.547 29.547 28.640 0.907 RESID 60 (E): H 7.889 7.889 8.755 -0.866 RESID 61 (T): N 106.740 106.740 110.497 -3.757 RESID 61 (T): HA 4.120 4.120 4.137 -0.017 RESID 61 (T): C 176.056 176.056 175.928 0.128 RESID 61 (T): CA 64.520 64.520 64.560 -0.040 RESID 61 (T): CB 69.420 69.420 69.296 0.124 RESID 61 (T): H 7.558 7.558 7.794 -0.236 RESID 62 (I): N 113.140 113.140 113.363 -0.223 RESID 62 (I): HA 4.587 4.587 4.608 -0.021 RESID 62 (I): C 176.843 176.843 177.111 -0.268 RESID 62 (I): CA 61.790 61.790 61.722 0.068 RESID 62 (I): CB 40.370 40.370 40.184 0.187 RESID 62 (I): H 7.235 7.235 7.551 -0.316 RESID 63 (V): N 122.110 122.110 119.521 2.589 RESID 63 (V): HA 3.346 3.346 3.783 -0.437 RESID 63 (V): C 175.165 175.165 176.556 -1.391 RESID 63 (V): CA 64.440 64.440 64.807 -0.367 RESID 63 (V): CB 31.199 31.199 31.251 -0.052 RESID 63 (V): H 7.436 7.436 8.270 -0.834 RESID 64 (N): N 116.810 116.810 115.247 1.563 RESID 64 (N): HA 4.781 4.781 4.514 0.267 RESID 64 (N): C 174.101 174.101 175.128 -1.027 RESID 64 (N): CA 52.900 52.900 53.803 -0.902 RESID 64 (N): CB 38.779 38.779 38.591 0.188 RESID 64 (N): H 8.352 8.352 7.856 0.496 RESID 65 (D): N 120.930 120.930 119.396 1.534 RESID 65 (D): HA 4.880 4.880 4.859 0.021 RESID 65 (D): C 177.534 177.534 176.564 0.970 RESID 65 (D): CA 53.170 53.170 52.751 0.419 RESID 65 (D): CB 43.100 43.100 42.734 0.366 RESID 65 (D): H 7.453 7.453 7.798 -0.345 RESID 66 (S): HA 4.356 4.356 4.127 0.229 RESID 66 (S): C 176.310 176.310 175.684 0.626 RESID 66 (S): CA 61.350 61.350 61.662 -0.312 RESID 66 (S): CB 63.120 63.120 63.236 -0.116 RESID 66 (S): H 7.010 7.010 8.875 -1.865 RESID 67 (N): N 120.050 120.050 119.306 0.744 RESID 67 (N): HA 4.605 4.605 4.500 0.105 RESID 67 (N): C 176.107 176.107 176.333 -0.226 RESID 67 (N): CA 55.570 55.570 55.576 -0.006 RESID 67 (N): CB 38.600 38.600 38.856 -0.256 RESID 67 (N): H 9.014 9.014 8.511 0.503 RESID 68 (Y): N 114.840 114.840 114.322 0.518 RESID 68 (Y): HA 4.519 4.519 4.231 0.288 RESID 68 (Y): C 175.709 175.709 176.502 -0.793 RESID 68 (Y): CA 57.610 57.610 57.744 -0.134 RESID 68 (Y): CB 39.750 39.750 40.262 -0.512 RESID 68 (Y): H 8.276 8.276 8.288 -0.012 RESID 69 (D): N 122.810 122.810 122.884 -0.074 RESID 69 (D): HA 4.452 4.452 4.268 0.184 RESID 69 (D): C 178.371 178.371 177.263 1.108 RESID 69 (D): CA 58.630 58.630 57.701 0.929 RESID 69 (D): CB 40.630 40.630 40.715 -0.085 RESID 69 (D): H 7.806 7.806 8.694 -0.888 RESID 70 (W): N 117.270 117.270 118.492 -1.222 RESID 70 (W): HA 4.164 4.164 4.478 -0.314 RESID 70 (W): C 176.090 176.090 177.427 -1.337 RESID 70 (W): CA 58.530 58.530 59.022 -0.492 RESID 70 (W): CB 27.550 27.550 28.290 -0.740 RESID 70 (W): H 8.172 8.172 7.408 0.764 RESID 71 (L): N 125.263 125.263 121.791 3.472 RESID 71 (L): HA 3.240 3.240 3.684 -0.444 RESID 71 (L): C 178.306 178.306 178.270 0.036 RESID 71 (L): CA 57.610 57.610 57.275 0.335 RESID 71 (L): CB 41.190 41.190 41.098 0.092 RESID 71 (L): H 6.251 6.251 6.927 -0.676 RESID 72 (F): N 117.630 117.630 119.748 -2.118 RESID 72 (F): HA 3.813 3.813 3.912 -0.099 RESID 72 (F): C 178.797 178.797 177.092 1.705 RESID 72 (F): CA 62.571 62.571 61.854 0.717 RESID 72 (F): CB 38.810 38.810 39.030 -0.220 RESID 72 (F): H 6.996 6.996 7.408 -0.412 RESID 73 (Q): N 117.950 117.950 118.007 -0.057 RESID 73 (Q): HA 4.066 4.066 3.947 0.119 RESID 73 (Q): C 179.341 179.341 178.335 1.006 RESID 73 (Q): CA 59.090 59.090 59.227 -0.137 RESID 73 (Q): CB 28.250 28.250 28.770 -0.520 RESID 73 (Q): H 8.415 8.415 8.603 -0.188 RESID 74 (L): N 122.275 122.275 121.901 0.374 RESID 74 (L): HA 4.070 4.070 4.106 -0.036 RESID 74 (L): C 177.889 177.889 178.156 -0.267 RESID 74 (L): CA 58.570 58.570 58.053 0.517 RESID 74 (L): CB 42.180 42.180 41.844 0.335 RESID 74 (L): H 8.365 8.365 8.081 0.284 RESID 75 (L): N 118.123 118.123 118.545 -0.422 RESID 75 (L): HA 3.727 3.727 3.928 -0.201 RESID 75 (L): C 180.172 180.172 178.393 1.779 RESID 75 (L): CA 58.453 58.453 58.048 0.405 RESID 75 (L): CB 42.340 42.340 40.715 1.625 RESID 75 (L): H 8.210 8.210 8.073 0.137 RESID 76 (N): N 117.960 117.960 119.304 -1.344 RESID 76 (N): HA 4.375 4.375 4.129 0.246 RESID 76 (N): C 176.582 176.582 177.085 -0.503 RESID 76 (N): CA 56.960 56.960 56.278 0.682 RESID 76 (N): CB 38.950 38.950 38.131 0.819 RESID 76 (N): H 8.363 8.363 8.403 -0.040 RESID 77 (A): N 121.740 121.740 121.988 -0.248 RESID 77 (A): HA 4.167 4.167 4.057 0.110 RESID 77 (A): C 179.988 179.988 180.040 -0.052 RESID 77 (A): CA 55.560 55.560 54.877 0.683 RESID 77 (A): CB 17.330 17.330 18.398 -1.068 RESID 77 (A): H 8.385 8.385 8.135 0.250 RESID 78 (L): N 116.550 116.550 118.487 -1.937 RESID 78 (L): HA 3.653 3.653 3.946 -0.293 RESID 78 (L): C 177.576 177.576 179.917 -2.341 RESID 78 (L): CA 58.984 58.984 58.301 0.683 RESID 78 (L): CB 42.010 42.010 41.919 0.091 RESID 78 (L): H 7.965 7.965 8.127 -0.162 RESID 79 (T): N 113.220 113.220 115.506 -2.286 RESID 79 (T): HA 3.807 3.807 3.968 -0.161 RESID 79 (T): C 176.163 176.163 175.747 0.416 RESID 79 (T): CA 66.980 66.980 66.700 0.280 RESID 79 (T): CB 69.240 69.240 68.996 0.244 RESID 79 (T): H 7.565 7.565 8.072 -0.507 RESID 80 (V): N 110.800 110.800 111.554 -0.754 RESID 80 (V): HA 4.509 4.509 4.611 -0.102 RESID 80 (V): C 176.751 176.751 175.659 1.092 RESID 80 (V): CA 60.890 60.890 60.750 0.140 RESID 80 (V): CB 32.005 32.005 32.679 -0.674 RESID 80 (V): H 7.792 7.792 7.289 0.503 RESID 81 (G): N 112.910 112.910 110.160 2.750 RESID 81 (G): C 173.874 173.874 174.250 -0.376 RESID 81 (G): CA 47.280 47.280 45.936 1.344 RESID 81 (G): H 7.506 7.506 7.460 0.047 RESID 82 (D): N 119.112 119.112 120.053 -0.941 RESID 82 (D): HA 4.840 4.840 4.913 -0.073 RESID 82 (D): C 175.706 175.706 175.855 -0.149 RESID 82 (D): CA 51.920 51.920 51.882 0.038 RESID 82 (D): CB 39.950 39.950 39.970 -0.020 RESID 82 (D): H 8.254 8.254 7.986 0.268 RESID 83 (F): N 123.870 123.870 124.406 -0.536 RESID 83 (F): HA 3.828 3.828 4.205 -0.377 RESID 83 (F): C 177.950 177.950 177.473 0.477 RESID 83 (F): CA 62.570 62.570 62.127 0.443 RESID 83 (F): CB 39.120 39.120 39.217 -0.097 RESID 83 (F): H 8.025 8.025 8.230 -0.205 RESID 84 (D): N 119.583 119.583 119.808 -0.225 RESID 84 (D): HA 4.522 4.522 4.489 0.033 RESID 84 (D): C 179.005 179.005 178.739 0.266 RESID 84 (D): CA 57.660 57.660 57.835 -0.175 RESID 84 (D): CB 40.560 40.560 40.904 -0.344 RESID 84 (D): H 8.464 8.464 8.274 0.190 RESID 85 (K): N 122.200 122.200 119.893 2.307 RESID 85 (K): HA 4.092 4.092 4.122 -0.030 RESID 85 (K): C 178.580 178.580 178.937 -0.357 RESID 85 (K): CA 58.250 58.250 58.926 -0.676 RESID 85 (K): CB 32.310 32.310 32.279 0.031 RESID 85 (K): H 8.009 8.009 8.535 -0.526 RESID 86 (F): N 118.590 118.590 120.877 -2.287 RESID 86 (F): HA 3.836 3.836 4.070 -0.234 RESID 86 (F): C 175.649 175.649 177.019 -1.370 RESID 86 (F): CA 62.410 62.410 61.418 0.992 RESID 86 (F): CB 40.080 40.080 38.773 1.307 RESID 86 (F): H 8.331 8.331 8.729 -0.398 RESID 87 (D): N 117.790 117.790 118.618 -0.828 RESID 87 (D): HA 4.198 4.198 3.995 0.203 RESID 87 (D): C 178.542 178.542 178.469 0.073 RESID 87 (D): CA 57.840 57.840 57.198 0.642 RESID 87 (D): CB 41.890 41.890 40.750 1.140 RESID 87 (D): H 8.560 8.560 8.583 -0.023 RESID 88 (S): N 112.940 112.940 116.363 -3.423 RESID 88 (S): HA 4.153 4.153 4.165 -0.012 RESID 88 (S): C 176.823 176.823 176.081 0.742 RESID 88 (S): CA 61.590 61.590 62.320 -0.730 RESID 88 (S): CB 63.085 63.085 63.300 -0.215 RESID 88 (S): H 7.757 7.757 8.100 -0.343 RESID 89 (L): N 121.710 121.710 119.535 2.175 RESID 89 (L): HA 4.168 4.168 4.131 0.037 RESID 89 (L): C 180.006 180.006 178.238 1.768 RESID 89 (L): CA 57.830 57.830 57.142 0.688 RESID 89 (L): CB 43.380 43.380 42.114 1.266 RESID 89 (L): H 8.173 8.173 7.777 0.396 RESID 90 (I): N 119.830 119.830 120.951 -1.121 RESID 90 (I): HA 3.545 3.545 3.559 -0.014 RESID 90 (I): C 177.083 177.083 177.288 -0.205 RESID 90 (I): CA 62.910 62.910 64.549 -1.639 RESID 90 (I): CB 36.080 36.080 37.647 -1.567 RESID 90 (I): H 8.424 8.424 7.519 0.905 RESID 91 (K): N 117.980 117.980 118.134 -0.154 RESID 91 (K): HA 3.901 3.901 4.053 -0.152 RESID 91 (K): C 178.803 178.803 176.183 2.620 RESID 91 (K): CA 59.510 59.510 58.492 1.018 RESID 91 (K): CB 32.760 32.760 32.605 0.155 RESID 91 (K): H 7.569 7.569 8.044 -0.475 RESID 92 (V): N 115.450 115.450 117.808 -2.358 RESID 92 (V): HA 3.928 3.928 4.115 -0.187 RESID 92 (V): C 177.767 177.767 177.257 0.510 RESID 92 (V): CA 64.550 64.550 63.784 0.766 RESID 92 (V): CB 32.790 32.790 33.482 -0.692 RESID 92 (V): H 7.432 7.432 7.296 0.136 RESID 93 (Q): N 117.250 117.250 119.852 -2.602 RESID 93 (Q): HA 3.997 3.997 3.866 0.131 RESID 93 (Q): C 178.756 178.756 178.842 -0.086 RESID 93 (Q): CA 57.560 57.560 58.407 -0.847 RESID 93 (Q): CB 28.670 28.670 28.580 0.090 RESID 93 (Q): H 8.127 8.127 7.894 0.233 RESID 94 (I): N 118.013 118.013 118.865 -0.852 RESID 94 (I): HA 3.640 3.640 3.749 -0.109 RESID 94 (I): C 176.252 176.252 178.782 -2.530 RESID 94 (I): CA 64.980 64.980 64.959 0.021 RESID 94 (I): CB 37.130 37.130 37.361 -0.231 RESID 94 (I): H 8.390 8.390 7.782 0.608 RESID 95 (S): N 112.220 112.220 115.834 -3.614 RESID 95 (S): HA 4.158 4.158 4.188 -0.030 RESID 95 (S): C 174.893 174.893 175.605 -0.712 RESID 95 (S): CA 59.890 59.890 61.164 -1.274 RESID 95 (S): CB 63.170 63.170 62.875 0.295 RESID 95 (S): H 7.227 7.227 7.962 -0.735 RESID 96 (K): N 119.000 119.000 118.123 0.877 RESID 96 (K): HA 4.325 4.325 4.247 0.078 RESID 96 (K): C 175.903 175.903 176.071 -0.168 RESID 96 (K): CA 56.600 56.600 56.660 -0.060 RESID 96 (K): CB 33.940 33.940 33.269 0.671 RESID 96 (K): H 7.250 7.250 7.513 -0.263 RESID 97 (I): N 120.530 120.530 121.447 -0.917 RESID 97 (I): HA 4.599 4.599 4.566 0.033 RESID 97 (I): C 173.784 173.784 174.239 -0.455 RESID 97 (I): CA 57.412 57.412 57.913 -0.501 RESID 97 (I): CB 37.560 37.560 39.881 -2.321 RESID 97 (I): H 7.713 7.713 7.464 0.249 RESID 98 (P): HA 4.293 4.293 4.249 0.044 RESID 98 (P): C 178.885 178.885 178.306 0.579 RESID 98 (P): CA 66.320 66.320 66.081 0.239 RESID 98 (P): CB 32.270 32.270 32.094 0.176 RESID 99 (I): N 115.600 115.600 118.578 -2.978 RESID 99 (I): HA 4.292 4.292 4.134 0.158 RESID 99 (I): C 177.025 177.025 177.629 -0.604 RESID 99 (I): CA 63.780 63.780 64.338 -0.558 RESID 99 (I): CB 38.080 38.080 37.949 0.131 RESID 99 (I): H 8.552 8.552 8.272 0.280 RESID 100 (L): N 119.430 119.430 119.867 -0.437 RESID 100 (L): HA 4.223 4.223 4.060 0.163 RESID 100 (L): C 178.223 178.223 178.273 -0.050 RESID 100 (L): CA 57.110 57.110 57.697 -0.587 RESID 100 (L): CB 42.220 42.220 41.328 0.892 RESID 100 (L): H 7.404 7.404 7.947 -0.543 RESID 101 (A): N 121.390 121.390 120.053 1.337 RESID 101 (A): HA 3.917 3.917 3.988 -0.071 RESID 101 (A): C 181.827 181.827 180.333 1.494 RESID 101 (A): CA 55.410 55.410 54.721 0.689 RESID 101 (A): CB 17.950 17.950 18.521 -0.571 RESID 101 (A): H 7.839 7.839 7.939 -0.100 RESID 102 (Q): N 115.470 115.470 117.823 -2.353 RESID 102 (Q): HA 4.077 4.077 3.992 0.085 RESID 102 (Q): C 176.572 176.572 177.723 -1.151 RESID 102 (Q): CA 57.580 57.580 58.448 -0.868 RESID 102 (Q): CB 28.630 28.630 29.060 -0.430 RESID 102 (Q): H 8.276 8.276 8.130 0.146 RESID 103 (H): N 115.980 115.980 115.038 0.942 RESID 103 (H): HA 5.124 5.124 4.945 0.179 RESID 103 (H): C 175.326 175.326 175.127 0.199 RESID 103 (H): CA 56.350 56.350 55.320 1.030 RESID 103 (H): CB 30.990 30.990 29.379 1.611 RESID 103 (H): H 7.450 7.450 7.782 -0.332 RESID 104 (E): N 122.920 122.920 122.522 0.398 RESID 104 (E): HA 3.813 3.813 4.015 -0.202 RESID 104 (E): C 177.960 177.960 178.200 -0.240 RESID 104 (E): CA 61.510 61.510 60.592 0.918 RESID 104 (E): CB 29.500 29.500 29.669 -0.169 RESID 104 (E): H 7.332 7.332 7.739 -0.407 RESID 105 (S): N 113.180 113.180 114.210 -1.030 RESID 105 (S): HA 4.234 4.234 4.291 -0.057 RESID 105 (S): C 177.512 177.512 176.410 1.102 RESID 105 (S): CA 62.100 62.100 62.083 0.017 RESID 105 (S): CB 62.100 62.100 62.789 -0.690 RESID 105 (S): H 8.931 8.931 8.928 0.003 RESID 106 (F): N 123.770 123.770 124.466 -0.696 RESID 106 (F): HA 4.427 4.427 4.430 -0.003 RESID 106 (F): C 178.007 178.007 177.197 0.810 RESID 106 (F): CA 61.390 61.390 60.902 0.488 RESID 106 (F): CB 39.130 39.130 39.258 -0.128 RESID 106 (F): H 8.040 8.040 7.400 0.640 RESID 107 (L): N 121.397 121.397 120.552 0.845 RESID 107 (L): HA 4.006 4.006 3.741 0.265 RESID 107 (L): C 178.165 178.165 178.959 -0.794 RESID 107 (L): CA 58.280 58.280 57.833 0.447 RESID 107 (L): CB 42.169 42.169 41.433 0.736 RESID 107 (L): H 8.481 8.481 8.984 -0.503 RESID 108 (R): N 117.450 117.450 120.046 -2.596 RESID 108 (R): HA 4.139 4.139 3.844 0.295 RESID 108 (R): C 178.343 178.343 178.537 -0.194 RESID 108 (R): CA 59.580 59.580 60.306 -0.726 RESID 108 (R): CB 29.170 29.170 30.307 -1.137 RESID 108 (R): H 8.480 8.480 8.700 -0.220 RESID 109 (Q): N 119.098 119.098 118.432 0.666 RESID 109 (Q): HA 4.075 4.075 4.011 0.064 RESID 109 (Q): CA 59.295 59.295 58.895 0.400 RESID 109 (Q): CB 29.508 29.508 28.462 1.046 RESID 109 (Q): H 7.886 7.886 8.023 -0.137 RESID 110 (K): N 121.110 121.110 120.633 0.477 RESID 110 (K): HA 3.988 3.988 3.895 0.093 RESID 110 (K): C 178.368 178.368 178.791 -0.423 RESID 110 (K): CA 61.550 61.550 58.253 3.297 RESID 110 (K): CB 30.260 30.260 31.776 -1.516 RESID 110 (K): H 8.356 8.356 7.702 0.654 RESID 111 (I): N 116.870 116.870 121.266 -4.396 RESID 111 (I): HA 3.898 3.898 3.570 0.328 RESID 111 (I): C 178.036 178.036 177.643 0.393 RESID 111 (I): CA 65.101 65.101 64.480 0.621 RESID 111 (I): CB 36.915 36.915 37.345 -0.430 RESID 111 (I): H 7.848 7.848 8.244 -0.396 RESID 112 (C): N 123.990 123.990 118.930 5.060 RESID 112 (C): HA 4.081 4.081 4.170 -0.089 RESID 112 (C): C 176.276 176.276 176.877 -0.601 RESID 112 (C): CA 65.400 65.400 64.530 0.870 RESID 112 (C): CB 27.370 27.370 27.008 0.362 RESID 112 (C): H 7.473 7.473 7.795 -0.322 RESID 113 (L): N 120.218 120.218 120.916 -0.698 RESID 113 (L): HA 3.843 3.843 3.744 0.099 RESID 113 (L): C 178.584 178.584 178.768 -0.184 RESID 113 (L): CA 58.520 58.520 58.399 0.121 RESID 113 (L): CB 42.550 42.550 41.751 0.799 RESID 113 (L): H 8.443 8.443 8.480 -0.037 RESID 114 (M): N 116.910 116.910 117.708 -0.798 RESID 114 (M): HA 3.952 3.952 4.200 -0.248 RESID 114 (M): C 178.724 178.724 178.175 0.549 RESID 114 (M): CA 60.070 60.070 59.147 0.923 RESID 114 (M): CB 32.910 32.910 32.553 0.357 RESID 114 (M): H 8.840 8.840 8.208 0.632 RESID 115 (T): N 115.670 115.670 117.573 -1.903 RESID 115 (T): HA 4.083 4.083 4.017 0.066 RESID 115 (T): C 177.434 177.434 176.532 0.902 RESID 115 (T): CA 66.740 66.740 67.944 -1.204 RESID 115 (T): CB 68.630 68.630 68.498 0.132 RESID 115 (T): H 8.095 8.095 8.526 -0.431 RESID 116 (L): N 125.420 125.420 122.705 2.715 RESID 116 (L): HA 3.855 3.855 4.120 -0.265 RESID 116 (L): C 176.903 176.903 178.062 -1.159 RESID 116 (L): CA 58.936 58.936 58.324 0.612 RESID 116 (L): CB 41.676 41.676 41.879 -0.203 RESID 116 (L): H 8.164 8.164 7.785 0.379 RESID 117 (I): N 114.740 114.740 119.517 -4.777 RESID 117 (I): HA 3.619 3.619 3.468 0.151 RESID 117 (I): C 177.806 177.806 177.819 -0.013 RESID 117 (I): CA 64.590 64.590 66.026 -1.436 RESID 117 (I): CB 36.360 36.360 37.565 -1.205 RESID 117 (I): H 8.032 8.032 8.355 -0.323 RESID 118 (E): N 121.200 121.200 120.552 0.648 RESID 118 (E): HA 4.200 4.200 3.916 0.284 RESID 118 (E): C 178.314 178.314 178.790 -0.476 RESID 118 (E): CA 59.980 59.980 60.211 -0.231 RESID 118 (E): CB 29.380 29.380 29.610 -0.230 RESID 118 (E): H 8.176 8.176 8.576 -0.400 RESID 119 (T): N 114.460 114.460 116.762 -2.302 RESID 119 (T): HA 3.917 3.917 4.009 -0.092 RESID 119 (T): C 175.551 175.551 177.101 -1.550 RESID 119 (T): CA 67.470 67.470 67.117 0.353 RESID 119 (T): CB 69.110 69.110 68.702 0.408 RESID 119 (T): H 8.008 8.008 8.150 -0.142 RESID 120 (V): N 118.050 118.050 120.850 -2.800 RESID 120 (V): HA 3.620 3.620 3.739 -0.119 RESID 120 (V): C 178.213 178.213 178.098 0.115 RESID 120 (V): CA 66.020 66.020 66.094 -0.074 RESID 120 (V): CB 31.830 31.830 30.939 0.891 RESID 120 (V): H 7.800 7.800 8.361 -0.561 RESID 121 (F): N 118.360 118.360 121.522 -3.162 RESID 121 (F): HA 4.220 4.220 4.141 0.079 RESID 121 (F): C 178.739 178.739 177.965 0.774 RESID 121 (F): CA 61.540 61.540 61.749 -0.209 RESID 121 (F): CB 40.130 40.130 39.237 0.893 RESID 121 (F): H 8.370 8.370 8.176 0.194 RESID 122 (V): N 118.710 118.710 116.140 2.570 RESID 122 (V): HA 3.625 3.625 3.580 0.045 RESID 122 (V): C 178.247 178.247 177.346 0.901 RESID 122 (V): CA 65.850 65.850 65.590 0.260 RESID 122 (V): CB 31.881 31.881 31.759 0.122 RESID 122 (V): H 8.959 8.959 8.847 0.112 RESID 123 (K): N 115.960 115.960 117.537 -1.577 RESID 123 (K): HA 4.316 4.316 4.237 0.079 RESID 123 (K): C 176.148 176.148 175.874 0.274 RESID 123 (K): CA 56.530 56.530 55.923 0.607 RESID 123 (K): CB 32.030 32.030 32.014 0.015 RESID 123 (K): H 7.688 7.688 7.904 -0.216 RESID 124 (N): N 117.440 117.440 116.574 0.866 RESID 124 (N): HA 4.344 4.344 4.346 -0.002 RESID 124 (N): C 174.205 174.205 174.562 -0.357 RESID 124 (N): CA 53.920 53.920 53.762 0.158 RESID 124 (N): CB 37.070 37.070 37.483 -0.413 RESID 124 (N): H 7.560 7.560 7.603 -0.043 RESID 125 (I): N 116.780 116.780 117.870 -1.090 RESID 125 (I): HA 4.110 4.110 4.006 0.104 RESID 125 (I): C 175.909 175.909 175.449 0.460 RESID 125 (I): CA 61.570 61.570 62.156 -0.586 RESID 125 (I): CB 39.970 39.970 38.188 1.782 RESID 125 (I): H 7.658 7.658 7.538 0.120 RESID 126 (R): N 122.400 122.400 121.780 0.620 RESID 126 (R): HA 4.631 4.631 4.521 0.110 RESID 126 (R): C 175.296 175.296 175.346 -0.050 RESID 126 (R): CA 55.210 55.210 55.427 -0.217 RESID 126 (R): CB 31.217 31.217 31.742 -0.525 RESID 126 (R): H 8.658 8.658 8.589 0.069 RESID 127 (M): N 119.870 119.870 119.767 0.103 RESID 127 (M): HA 5.412 5.412 5.244 0.168 RESID 127 (M): C 174.169 174.169 173.961 0.208 RESID 127 (M): CA 55.130 55.130 54.389 0.742 RESID 127 (M): CB 35.300 35.300 35.627 -0.327 RESID 127 (M): H 7.487 7.487 7.727 -0.240 RESID 128 (L): N 124.940 124.940 125.354 -0.414 RESID 128 (L): HA 4.890 4.890 4.950 -0.060 RESID 128 (L): C 174.857 174.857 174.837 0.020 RESID 128 (L): CA 54.170 54.170 53.733 0.436 RESID 128 (L): CB 46.090 46.090 47.244 -1.154 RESID 128 (L): H 8.961 8.961 8.892 0.069 RESID 129 (S): N 119.080 119.080 115.679 3.401 RESID 129 (S): HA 5.503 5.503 5.134 0.369 RESID 129 (S): C 176.225 176.225 175.686 0.539 RESID 129 (S): CA 56.630 56.630 57.216 -0.586 RESID 129 (S): CB 66.030 66.030 64.909 1.121 RESID 129 (S): H 9.512 9.512 8.340 1.172 RESID 130 (F): N 120.530 120.530 123.281 -2.751 RESID 130 (F): HA 4.440 4.440 4.129 0.311 RESID 130 (F): C 179.046 179.046 177.581 1.465 RESID 130 (F): CA 58.730 58.730 59.917 -1.187 RESID 130 (F): CB 36.520 36.520 38.103 -1.583 RESID 130 (F): H 8.712 8.712 9.278 -0.566 RESID 131 (E): N 121.180 121.180 120.420 0.760 RESID 131 (E): HA 4.025 4.025 3.788 0.237 RESID 131 (E): C 178.039 178.039 178.162 -0.123 RESID 131 (E): CA 59.870 59.870 60.529 -0.659 RESID 131 (E): CB 29.470 29.470 29.377 0.093 RESID 131 (E): H 8.961 8.961 8.717 0.244 RESID 132 (D): N 120.930 120.930 119.104 1.826 RESID 132 (D): HA 4.397 4.397 4.464 -0.067 RESID 132 (D): C 180.369 180.369 178.654 1.715 RESID 132 (D): CA 57.690 57.690 56.735 0.955 RESID 132 (D): CB 40.740 40.740 40.565 0.175 RESID 132 (D): H 8.369 8.369 7.671 0.698 RESID 133 (I): N 120.360 120.360 120.312 0.048 RESID 133 (I): HA 3.509 3.509 3.555 -0.046 RESID 133 (I): C 178.895 178.895 178.041 0.854 RESID 133 (I): CA 66.280 66.280 65.901 0.379 RESID 133 (I): CB 37.530 37.530 37.768 -0.238 RESID 133 (I): H 8.062 8.062 8.385 -0.323 RESID 134 (S): N 120.050 120.050 116.828 3.222 RESID 134 (S): HA 4.074 4.074 4.201 -0.127 RESID 134 (S): C 176.934 176.934 176.161 0.773 RESID 134 (S): CA 61.240 61.240 61.570 -0.330 RESID 134 (S): CB 63.400 63.400 62.923 0.477 RESID 134 (S): H 8.823 8.823 8.380 0.443 RESID 135 (K): N 119.060 119.060 121.043 -1.983 RESID 135 (K): HA 3.930 3.930 3.862 0.068 RESID 135 (K): C 178.986 178.986 178.368 0.618 RESID 135 (K): CA 59.270 59.270 58.907 0.363 RESID 135 (K): CB 32.470 32.470 32.374 0.096 RESID 135 (K): H 8.258 8.258 7.945 0.313 RESID 136 (A): N 118.350 118.350 118.703 -0.353 RESID 136 (A): HA 4.202 4.202 4.039 0.163 RESID 136 (A): C 178.653 178.653 177.548 1.105 RESID 136 (A): CA 54.480 54.480 53.544 0.936 RESID 136 (A): CB 18.841 18.841 19.005 -0.164 RESID 136 (A): H 7.538 7.538 7.905 -0.367 RESID 137 (T): N 101.770 101.770 108.504 -6.734 RESID 137 (T): HA 4.274 4.274 4.318 -0.044 RESID 137 (T): C 172.932 172.932 174.261 -1.329 RESID 137 (T): CA 61.990 61.990 61.790 0.200 RESID 137 (T): CB 71.200 71.200 71.424 -0.224 RESID 137 (T): H 7.777 7.777 7.188 0.589 RESID 138 (H): N 113.660 113.660 116.762 -3.102 RESID 138 (H): HA 3.959 3.959 4.159 -0.200 RESID 138 (H): C 173.700 173.700 173.354 0.346 RESID 138 (H): CA 56.330 56.330 57.437 -1.107 RESID 138 (H): CB 25.410 25.410 26.335 -0.925 RESID 138 (H): H 7.567 7.567 8.156 -0.589 RESID 139 (L): N 120.070 120.070 120.659 -0.589 RESID 139 (L): HA 4.843 4.843 4.838 0.005 RESID 139 (L): C 174.376 174.376 175.377 -1.001 RESID 139 (L): CA 51.870 51.870 51.720 0.150 RESID 139 (L): CB 44.750 44.750 42.907 1.843 RESID 139 (L): H 7.513 7.513 7.405 0.108 RESID 140 (P): HA 4.391 4.391 4.642 -0.251 RESID 140 (P): C 177.985 177.985 178.301 -0.316 RESID 140 (P): CA 62.390 62.390 62.370 0.021 RESID 140 (P): CB 32.070 32.070 32.496 -0.426 RESID 141 (K): N 123.930 123.930 120.922 3.008 RESID 141 (K): HA 3.819 3.819 3.869 -0.050 RESID 141 (K): C 178.083 178.083 178.159 -0.076 RESID 141 (K): CA 60.830 60.830 60.004 0.826 RESID 141 (K): CB 31.890 31.890 31.924 -0.034 RESID 141 (K): H 8.950 8.950 8.802 0.148 RESID 142 (D): N 114.510 114.510 115.000 -0.490 RESID 142 (D): HA 4.495 4.495 4.445 0.050 RESID 142 (D): C 176.656 176.656 176.958 -0.302 RESID 142 (D): CA 55.590 55.590 56.265 -0.675 RESID 142 (D): CB 39.740 39.740 40.821 -1.081 RESID 142 (D): H 8.491 8.491 8.590 -0.099 RESID 143 (N): N 116.400 116.400 114.342 2.058 RESID 143 (N): HA 5.066 5.066 4.920 0.146 RESID 143 (N): C 175.954 175.954 176.166 -0.212 RESID 143 (N): CA 53.220 53.220 52.834 0.386 RESID 143 (N): CB 40.950 40.950 40.135 0.815 RESID 143 (N): H 8.191 8.191 7.855 0.336 RESID 144 (V): N 120.490 120.490 121.546 -1.056 RESID 144 (V): HA 3.323 3.323 3.414 -0.091 RESID 144 (V): C 176.423 176.423 176.511 -0.088 RESID 144 (V): CA 66.990 66.990 67.015 -0.025 RESID 144 (V): CB 31.440 31.440 31.586 -0.146 RESID 144 (V): H 7.472 7.472 7.824 -0.352 RESID 145 (E): N 122.340 122.340 118.733 3.607 RESID 145 (E): HA 3.261 3.261 3.523 -0.262 RESID 145 (E): C 177.853 177.853 178.078 -0.225 RESID 145 (E): CA 60.830 60.830 59.618 1.212 RESID 145 (E): CB 28.810 28.810 28.688 0.122 RESID 145 (E): H 9.141 9.141 7.749 1.392 RESID 146 (H): N 116.970 116.970 119.424 -2.454 RESID 146 (H): HA 4.174 4.174 4.349 -0.175 RESID 146 (H): C 177.947 177.947 177.775 0.172 RESID 146 (H): CA 59.540 59.540 58.150 1.390 RESID 146 (H): CB 30.450 30.450 29.352 1.098 RESID 146 (H): H 8.162 8.162 7.533 0.629 RESID 147 (L): N 120.670 120.670 120.929 -0.259 RESID 147 (L): HA 3.960 3.960 4.054 -0.094 RESID 147 (L): C 178.427 178.427 178.804 -0.377 RESID 147 (L): CA 58.270 58.270 58.253 0.017 RESID 147 (L): CB 41.736 41.736 41.504 0.232 RESID 147 (L): H 7.336 7.336 7.959 -0.623 RESID 148 (V): N 118.060 118.060 115.446 2.614 RESID 148 (V): HA 3.223 3.223 3.673 -0.450 RESID 148 (V): C 177.801 177.801 177.884 -0.083 RESID 148 (V): CA 66.961 66.961 65.806 1.155 RESID 148 (V): CB 31.010 31.010 31.349 -0.339 RESID 148 (V): H 8.172 8.172 7.648 0.524 RESID 149 (M): N 117.770 117.770 118.241 -0.471 RESID 149 (M): HA 4.123 4.123 4.221 -0.098 RESID 149 (M): C 179.823 179.823 178.030 1.793 RESID 149 (M): CA 58.630 58.630 58.856 -0.226 RESID 149 (M): CB 31.496 31.496 32.072 -0.576 RESID 149 (M): H 8.585 8.585 8.423 0.162 RESID 150 (R): N 121.900 121.900 120.295 1.605 RESID 150 (R): HA 4.094 4.094 4.021 0.073 RESID 150 (R): C 177.928 177.928 178.188 -0.260 RESID 150 (R): CA 58.150 58.150 59.291 -1.141 RESID 150 (R): CB 28.750 28.750 29.500 -0.750 RESID 150 (R): H 8.160 8.160 8.201 -0.041 RESID 151 (A): N 121.710 121.710 121.424 0.286 RESID 151 (A): HA 3.798 3.798 4.082 -0.284 RESID 151 (A): C 179.518 179.518 179.945 -0.427 RESID 151 (A): CA 55.740 55.740 54.892 0.848 RESID 151 (A): CB 17.890 17.890 17.964 -0.074 RESID 151 (A): H 8.165 8.165 7.486 0.679 RESID 152 (I): N 118.590 118.590 118.444 0.146 RESID 152 (I): HA 4.382 4.382 3.746 0.636 RESID 152 (I): C 181.439 181.439 179.285 2.154 RESID 152 (I): CA 64.560 64.560 64.706 -0.146 RESID 152 (I): CB 38.700 38.700 37.917 0.783 RESID 152 (I): H 8.331 8.331 7.589 0.742 RESID 153 (S): N 120.250 120.250 116.420 3.830 RESID 153 (S): HA 4.279 4.279 4.186 0.093 RESID 153 (S): C 176.745 176.745 176.372 0.373 RESID 153 (S): CA 62.040 62.040 60.998 1.042 RESID 153 (S): CB 62.930 62.930 63.260 -0.330 RESID 153 (S): H 8.756 8.756 8.151 0.605 RESID 154 (L): N 119.480 119.480 118.415 1.065 RESID 154 (L): HA 4.345 4.345 4.134 0.211 RESID 154 (L): C 177.351 177.351 177.238 0.113 RESID 154 (L): CA 55.455 55.455 55.541 -0.086 RESID 154 (L): CB 44.000 44.000 41.964 2.036 RESID 154 (L): H 8.129 8.129 7.925 0.204 RESID 155 (G): N 106.990 106.990 106.148 0.842 RESID 155 (G): C 174.867 174.867 175.328 -0.461 RESID 155 (G): CA 45.800 45.800 46.114 -0.314 RESID 155 (G): H 8.023 8.023 7.656 0.367 RESID 156 (L): N 116.510 116.510 117.369 -0.859 RESID 156 (L): HA 4.260 4.260 4.170 0.090 RESID 156 (L): C 175.387 175.387 176.256 -0.869 RESID 156 (L): CA 55.930 55.930 55.687 0.243 RESID 156 (L): CB 43.220 43.220 42.177 1.043 RESID 156 (L): H 8.101 8.101 7.602 0.499 RESID 157 (L): N 112.790 112.790 111.219 1.571 RESID 157 (L): HA 5.000 5.000 5.080 -0.080 RESID 157 (L): C 175.382 175.382 175.248 0.134 RESID 157 (L): CA 53.640 53.640 53.219 0.420 RESID 157 (L): CB 46.560 46.560 45.600 0.960 RESID 157 (L): H 7.194 7.194 7.312 -0.118 RESID 158 (K): N 121.010 121.010 121.031 -0.021 RESID 158 (K): HA 4.795 4.795 4.780 0.015 RESID 158 (K): C 175.461 175.461 175.466 -0.005 RESID 158 (K): CA 56.060 56.060 55.541 0.520 RESID 158 (K): CB 36.190 36.190 33.972 2.218 RESID 158 (K): H 9.056 9.056 8.972 0.084 RESID 159 (G): N 109.800 109.800 111.290 -1.490 RESID 159 (G): C 170.992 170.992 172.958 -1.966 RESID 159 (G): CA 46.140 46.140 45.369 0.771 RESID 159 (G): H 8.287 8.287 8.103 0.184 RESID 160 (S): N 112.940 112.940 114.764 -1.824 RESID 160 (S): HA 4.780 4.780 4.752 0.028 RESID 160 (S): C 172.525 172.525 173.214 -0.689 RESID 160 (S): CA 56.840 56.840 57.495 -0.655 RESID 160 (S): CB 65.660 65.660 66.073 -0.413 RESID 160 (S): H 8.847 8.847 8.830 0.017 RESID 161 (I): N 123.020 123.020 123.615 -0.595 RESID 161 (I): HA 4.406 4.406 4.314 0.092 RESID 161 (I): C 174.457 174.457 176.004 -1.547 RESID 161 (I): CA 61.419 61.419 60.868 0.551 RESID 161 (I): CB 40.228 40.228 38.863 1.365 RESID 161 (I): H 8.867 8.867 8.666 0.201 RESID 162 (D): N 128.130 128.130 128.589 -0.459 RESID 162 (D): HA 4.916 4.916 4.860 0.056 RESID 162 (D): C 176.575 176.575 176.260 0.315 RESID 162 (D): CA 51.740 51.740 52.375 -0.635 RESID 162 (D): CB 41.140 41.140 41.066 0.074 RESID 162 (D): H 8.955 8.955 8.690 0.265 RESID 163 (Q): N 123.480 123.480 123.819 -0.339 RESID 163 (Q): HA 3.853 3.853 4.110 -0.257 RESID 163 (Q): C 177.627 177.627 177.256 0.371 RESID 163 (Q): CA 59.210 59.210 58.929 0.281 RESID 163 (Q): CB 28.920 28.920 28.626 0.294 RESID 163 (Q): H 8.982 8.982 8.744 0.238 RESID 164 (V): N 119.220 119.220 118.871 0.349 RESID 164 (V): HA 3.683 3.683 3.736 -0.053 RESID 164 (V): C 177.519 177.519 177.667 -0.148 RESID 164 (V): CA 65.770 65.770 65.019 0.751 RESID 164 (V): CB 31.930 31.930 31.581 0.349 RESID 164 (V): H 7.974 7.974 7.939 0.035 RESID 165 (N): N 114.430 114.430 116.793 -2.363 RESID 165 (N): HA 4.601 4.601 4.566 0.035 RESID 165 (N): C 172.795 172.795 174.846 -2.051 RESID 165 (N): CA 52.900 52.900 53.760 -0.859 RESID 165 (N): CB 38.830 38.830 39.117 -0.287 RESID 165 (N): H 7.502 7.502 8.201 -0.699 RESID 166 (E): N 116.970 116.970 113.830 3.140 RESID 166 (E): HA 2.014 2.014 2.423 -0.409 RESID 166 (E): C 174.562 174.562 173.348 1.214 RESID 166 (E): CA 56.228 56.228 56.526 -0.298 RESID 166 (E): CB 26.816 26.816 26.952 -0.136 RESID 166 (E): H 7.268 7.268 7.648 -0.380 RESID 167 (L): N 117.360 117.360 116.454 0.906 RESID 167 (L): HA 4.998 4.998 5.257 -0.259 RESID 167 (L): C 175.659 175.659 175.236 0.423 RESID 167 (L): CA 53.670 53.670 53.240 0.430 RESID 167 (L): CB 47.310 47.310 46.913 0.397 RESID 167 (L): H 7.699 7.699 7.738 -0.039 RESID 168 (V): N 125.350 125.350 118.413 6.937 RESID 168 (V): HA 4.839 4.839 4.883 -0.044 RESID 168 (V): C 174.792 174.792 174.971 -0.179 RESID 168 (V): CA 61.130 61.130 60.862 0.268 RESID 168 (V): CB 34.349 34.349 36.032 -1.683 RESID 168 (V): H 9.445 9.445 9.097 0.348 RESID 169 (T): N 123.020 123.020 122.185 0.835 RESID 169 (T): HA 4.869 4.869 5.092 -0.223 RESID 169 (T): C 173.876 173.876 173.455 0.421 RESID 169 (T): CA 61.580 61.580 61.528 0.053 RESID 169 (T): CB 69.750 69.750 70.237 -0.487 RESID 169 (T): H 8.824 8.824 9.057 -0.233 RESID 170 (I): N 126.700 126.700 127.379 -0.679 RESID 170 (I): HA 4.542 4.542 4.418 0.124 RESID 170 (I): C 175.672 175.672 175.629 0.043 RESID 170 (I): CA 60.330 60.330 60.389 -0.059 RESID 170 (I): CB 39.610 39.610 40.529 -0.919 RESID 170 (I): H 8.911 8.911 8.767 0.144 RESID 171 (S): N 122.780 122.780 118.885 3.895 RESID 171 (S): HA 4.670 4.670 4.784 -0.114 RESID 171 (S): C 174.700 174.700 173.399 1.301 RESID 171 (S): CA 58.280 58.280 59.168 -0.888 RESID 171 (S): CB 64.560 64.560 65.459 -0.899 RESID 171 (S): H 9.242 9.242 9.233 0.009 RESID 172 (W): N 123.970 123.970 121.081 2.889 RESID 172 (W): HA 4.635 4.635 4.823 -0.188 RESID 172 (W): C 172.618 172.618 173.482 -0.864 RESID 172 (W): CA 58.910 58.910 58.286 0.624 RESID 172 (W): CB 31.650 31.650 32.813 -1.163 RESID 172 (W): H 7.929 7.929 7.662 0.267 RESID 173 (V): N 123.660 123.660 123.775 -0.115 RESID 173 (V): HA 4.130 4.130 4.113 0.017 RESID 173 (V): C 170.746 170.746 173.691 -2.945 RESID 173 (V): CA 59.100 59.100 60.247 -1.147 RESID 173 (V): CB 35.220 35.220 35.167 0.053 RESID 173 (V): H 6.764 6.764 7.466 -0.702 RESID 174 (Q): N 126.430 126.430 125.782 0.648 RESID 174 (Q): HA 3.606 3.606 3.818 -0.212 RESID 174 (Q): C 172.955 172.955 173.970 -1.015 RESID 174 (Q): CA 54.050 54.050 53.958 0.092 RESID 174 (Q): CB 29.760 29.760 27.890 1.870 RESID 174 (Q): H 7.071 7.071 8.281 -1.210 RESID 175 (P): HA 3.861 3.861 4.035 -0.174 RESID 175 (P): C 175.955 175.955 177.112 -1.157 RESID 175 (P): CA 62.750 62.750 62.435 0.314 RESID 175 (P): CB 32.400 32.400 32.055 0.345 N HA C CA CB H RESID 4 (D): ----- ----- 0.515 2.378 -0.354 ----- RESID 5 (F): -2.298 -0.104 0.706 -0.256 -0.163 -1.022 RESID 6 (N): -2.367 -0.160 -0.679 0.158 0.700 -0.832 RESID 7 (S): -4.185 0.146 1.043 -0.754 -0.421 -0.634 RESID 8 (F): -0.058 -0.138 0.862 0.776 -0.329 -0.075 RESID 9 (Y): 0.818 0.017 -0.199 -0.041 -0.122 -0.901 RESID 10 (Y): -3.634 0.189 2.833 1.038 -0.786 0.014 RESID 11 (T): -1.764 0.358 ----- -0.317 0.578 0.264 RESID 12 (S): 2.571 -0.670 -0.321 0.522 -0.178 0.253 RESID 13 (L): -0.201 0.021 2.129 0.894 -0.180 0.212 RESID 14 (L): 0.576 0.405 1.421 0.512 -0.172 -0.544 RESID 15 (Y): 3.638 0.076 0.298 0.031 -0.309 -0.051 RESID 16 (L): 1.291 -0.052 -0.361 -0.097 0.656 1.040 RESID 17 (S): 0.085 0.228 -0.598 0.208 0.266 0.110 RESID 18 (T): -0.717 0.170 0.079 0.043 0.776 -0.080 RESID 19 (L): -0.654 0.284 0.103 -0.073 0.078 0.053 RESID 20 (E): -0.563 0.220 0.402 -0.229 -0.133 0.161 RESID 21 (P): ----- 0.129 0.079 0.399 -0.073 ----- RESID 22 (S): -4.545 -0.058 0.126 0.267 1.274 -0.303 RESID 23 (T): 1.044 -0.046 -0.188 1.280 1.650 -0.116 RESID 24 (S): 3.116 0.177 -0.952 -0.739 0.081 0.358 RESID 25 (I): 0.466 0.395 0.792 -0.634 0.677 0.195 RESID 26 (T): 3.741 -0.322 0.265 2.053 -0.109 0.640 RESID 27 (L): 1.281 0.018 0.452 1.153 -0.313 0.043 RESID 28 (A): -1.319 0.157 -1.778 0.506 -0.009 0.217 RESID 29 (E): -0.157 0.013 0.472 -0.060 0.603 -0.109 RESID 30 (R): 1.438 -0.085 -1.381 1.016 0.924 -0.108 RESID 31 (Q): -2.068 -0.041 -0.574 -0.237 0.048 0.209 RESID 32 (Q): -1.174 -0.035 -0.930 -0.113 -0.011 -0.214 RESID 33 (L): -1.745 0.347 0.677 0.468 0.539 -0.626 RESID 34 (A): -0.387 -0.179 0.853 0.440 0.816 -0.258 RESID 35 (Y): 1.426 -0.090 -0.989 0.080 0.379 0.024 RESID 36 (D): 1.494 0.153 1.923 0.877 -0.410 0.855 RESID 37 (L): 1.381 0.034 0.476 -0.170 0.804 0.501 RESID 38 (S): 1.519 -0.440 -2.651 -2.783 0.693 0.029 RESID 39 (I): -1.338 -0.114 -1.575 -1.270 -1.264 0.009 RESID 40 (S): -0.062 0.276 -0.632 0.571 -0.267 -0.411 RESID 41 (A): 0.552 -0.248 -1.279 -0.144 0.130 0.282 RESID 42 (L): -3.569 -0.534 1.007 1.098 -0.012 -0.273 RESID 43 (L): -0.313 -0.314 0.110 0.881 0.006 -0.090 RESID 44 (G): 0.308 ----- 1.622 1.795 ----- 0.597 RESID 45 (D): 3.888 0.110 0.470 -1.496 -1.488 0.166 RESID 46 (K): 3.481 0.454 0.871 -0.231 1.240 0.766 RESID 47 (I): -3.259 0.077 -1.723 -0.673 0.758 -0.645 RESID 48 (Y): -5.084 0.219 -0.557 -2.759 0.259 0.636 RESID 49 (N): 2.335 0.478 0.600 1.888 0.150 -0.029 RESID 50 (F): 1.929 0.758 -1.038 -2.747 -0.376 0.755 RESID 51 (G): 2.816 ----- 0.680 1.867 ----- 0.503 RESID 52 (E): 0.465 -0.572 0.587 2.899 -1.007 0.176 RESID 53 (L): -4.680 -0.012 0.527 -0.727 0.894 -0.015 RESID 54 (L): -3.350 -0.154 1.450 1.014 0.120 0.215 RESID 55 (H): -2.912 -0.081 -0.416 -0.228 -1.935 -0.608 RESID 56 (H): 2.981 -0.256 2.354 1.746 0.817 0.010 RESID 57 (P): ----- -0.117 4.368 1.455 2.021 ----- RESID 58 (I): 3.728 -0.181 2.285 1.566 -2.421 3.115 RESID 59 (M): -0.055 0.222 0.788 -1.083 0.005 0.354 RESID 60 (E): 0.506 0.118 -0.257 -0.605 0.907 -0.866 RESID 61 (T): -3.757 -0.017 0.128 -0.040 0.124 -0.236 RESID 62 (I): -0.223 -0.021 -0.268 0.068 0.187 -0.316 RESID 63 (V): 2.589 -0.437 -1.391 -0.367 -0.052 -0.834 RESID 64 (N): 1.563 0.267 -1.027 -0.902 0.188 0.496 RESID 65 (D): 1.534 0.021 0.970 0.419 0.366 -0.345 RESID 66 (S): ----- 0.229 0.626 -0.312 -0.116 -1.865 RESID 67 (N): 0.744 0.105 -0.226 -0.006 -0.256 0.503 RESID 68 (Y): 0.518 0.288 -0.793 -0.134 -0.512 -0.012 RESID 69 (D): -0.074 0.184 1.108 0.929 -0.085 -0.888 RESID 70 (W): -1.222 -0.314 -1.337 -0.492 -0.740 0.764 RESID 71 (L): 3.472 -0.444 0.036 0.335 0.092 -0.676 RESID 72 (F): -2.118 -0.099 1.705 0.717 -0.220 -0.412 RESID 73 (Q): -0.057 0.119 1.006 -0.137 -0.520 -0.188 RESID 74 (L): 0.374 -0.036 -0.267 0.517 0.335 0.284 RESID 75 (L): -0.422 -0.201 1.779 0.405 1.625 0.137 RESID 76 (N): -1.344 0.246 -0.503 0.682 0.819 -0.040 RESID 77 (A): -0.248 0.110 -0.052 0.683 -1.068 0.250 RESID 78 (L): -1.937 -0.293 -2.341 0.683 0.091 -0.162 RESID 79 (T): -2.286 -0.161 0.416 0.280 0.244 -0.507 RESID 80 (V): -0.754 -0.102 1.092 0.140 -0.674 0.503 RESID 81 (G): 2.750 ----- -0.376 1.344 ----- 0.047 RESID 82 (D): -0.941 -0.073 -0.149 0.038 -0.020 0.268 RESID 83 (F): -0.536 -0.377 0.477 0.443 -0.097 -0.205 RESID 84 (D): -0.225 0.033 0.266 -0.175 -0.344 0.190 RESID 85 (K): 2.307 -0.030 -0.357 -0.676 0.031 -0.526 RESID 86 (F): -2.287 -0.234 -1.370 0.992 1.307 -0.398 RESID 87 (D): -0.828 0.203 0.073 0.642 1.140 -0.023 RESID 88 (S): -3.423 -0.012 0.742 -0.730 -0.215 -0.343 RESID 89 (L): 2.175 0.037 1.768 0.688 1.266 0.396 RESID 90 (I): -1.121 -0.014 -0.205 -1.639 -1.567 0.905 RESID 91 (K): -0.154 -0.152 2.620 1.018 0.155 -0.475 RESID 92 (V): -2.358 -0.187 0.510 0.766 -0.692 0.136 RESID 93 (Q): -2.602 0.131 -0.086 -0.847 0.090 0.233 RESID 94 (I): -0.852 -0.109 -2.530 0.021 -0.231 0.608 RESID 95 (S): -3.614 -0.030 -0.712 -1.274 0.295 -0.735 RESID 96 (K): 0.877 0.078 -0.168 -0.060 0.671 -0.263 RESID 97 (I): -0.917 0.033 -0.455 -0.501 -2.321 0.249 RESID 98 (P): ----- 0.044 0.579 0.239 0.176 ----- RESID 99 (I): -2.978 0.158 -0.604 -0.558 0.131 0.280 RESID 100 (L): -0.437 0.163 -0.050 -0.587 0.892 -0.543 RESID 101 (A): 1.337 -0.071 1.494 0.689 -0.571 -0.100 RESID 102 (Q): -2.353 0.085 -1.151 -0.868 -0.430 0.146 RESID 103 (H): 0.942 0.179 0.199 1.030 1.611 -0.332 RESID 104 (E): 0.398 -0.202 -0.240 0.918 -0.169 -0.407 RESID 105 (S): -1.030 -0.057 1.102 0.017 -0.690 0.003 RESID 106 (F): -0.696 -0.003 0.810 0.488 -0.128 0.640 RESID 107 (L): 0.845 0.265 -0.794 0.447 0.736 -0.503 RESID 108 (R): -2.596 0.295 -0.194 -0.726 -1.137 -0.220 RESID 109 (Q): 0.666 0.064 ----- 0.400 1.046 -0.137 RESID 110 (K): 0.477 0.093 -0.423 3.297 -1.516 0.654 RESID 111 (I): -4.396 0.328 0.393 0.621 -0.430 -0.396 RESID 112 (C): 5.060 -0.089 -0.601 0.870 0.362 -0.322 RESID 113 (L): -0.698 0.099 -0.184 0.121 0.799 -0.037 RESID 114 (M): -0.798 -0.248 0.549 0.923 0.357 0.632 RESID 115 (T): -1.903 0.066 0.902 -1.204 0.132 -0.431 RESID 116 (L): 2.715 -0.265 -1.159 0.612 -0.203 0.379 RESID 117 (I): -4.777 0.151 -0.013 -1.436 -1.205 -0.323 RESID 118 (E): 0.648 0.284 -0.476 -0.231 -0.230 -0.400 RESID 119 (T): -2.302 -0.092 -1.550 0.353 0.408 -0.142 RESID 120 (V): -2.800 -0.119 0.115 -0.074 0.891 -0.561 RESID 121 (F): -3.162 0.079 0.774 -0.209 0.893 0.194 RESID 122 (V): 2.570 0.045 0.901 0.260 0.122 0.112 RESID 123 (K): -1.577 0.079 0.274 0.607 0.015 -0.216 RESID 124 (N): 0.866 -0.002 -0.357 0.158 -0.413 -0.043 RESID 125 (I): -1.090 0.104 0.460 -0.586 1.782 0.120 RESID 126 (R): 0.620 0.110 -0.050 -0.217 -0.525 0.069 RESID 127 (M): 0.103 0.168 0.208 0.742 -0.327 -0.240 RESID 128 (L): -0.414 -0.060 0.020 0.436 -1.154 0.069 RESID 129 (S): 3.401 0.369 0.539 -0.586 1.121 1.172 RESID 130 (F): -2.751 0.311 1.465 -1.187 -1.583 -0.566 RESID 131 (E): 0.760 0.237 -0.123 -0.659 0.093 0.244 RESID 132 (D): 1.826 -0.067 1.715 0.955 0.175 0.698 RESID 133 (I): 0.048 -0.046 0.854 0.379 -0.238 -0.323 RESID 134 (S): 3.222 -0.127 0.773 -0.330 0.477 0.443 RESID 135 (K): -1.983 0.068 0.618 0.363 0.096 0.313 RESID 136 (A): -0.353 0.163 1.105 0.936 -0.164 -0.367 RESID 137 (T): -6.734 -0.044 -1.329 0.200 -0.224 0.589 RESID 138 (H): -3.102 -0.200 0.346 -1.107 -0.925 -0.589 RESID 139 (L): -0.589 0.005 -1.001 0.150 1.843 0.108 RESID 140 (P): ----- -0.251 -0.316 0.021 -0.426 ----- RESID 141 (K): 3.008 -0.050 -0.076 0.826 -0.034 0.148 RESID 142 (D): -0.490 0.050 -0.302 -0.675 -1.081 -0.099 RESID 143 (N): 2.058 0.146 -0.212 0.386 0.815 0.336 RESID 144 (V): -1.056 -0.091 -0.088 -0.025 -0.146 -0.352 RESID 145 (E): 3.607 -0.262 -0.225 1.212 0.122 1.392 RESID 146 (H): -2.454 -0.175 0.172 1.390 1.098 0.629 RESID 147 (L): -0.259 -0.094 -0.377 0.017 0.232 -0.623 RESID 148 (V): 2.614 -0.450 -0.083 1.155 -0.339 0.524 RESID 149 (M): -0.471 -0.098 1.793 -0.226 -0.576 0.162 RESID 150 (R): 1.605 0.073 -0.260 -1.141 -0.750 -0.041 RESID 151 (A): 0.286 -0.284 -0.427 0.848 -0.074 0.679 RESID 152 (I): 0.146 0.636 2.154 -0.146 0.783 0.742 RESID 153 (S): 3.830 0.093 0.373 1.042 -0.330 0.605 RESID 154 (L): 1.065 0.211 0.113 -0.086 2.036 0.204 RESID 155 (G): 0.842 ----- -0.461 -0.314 ----- 0.367 RESID 156 (L): -0.859 0.090 -0.869 0.243 1.043 0.499 RESID 157 (L): 1.571 -0.080 0.134 0.420 0.960 -0.118 RESID 158 (K): -0.021 0.015 -0.005 0.520 2.218 0.084 RESID 159 (G): -1.490 ----- -1.966 0.771 ----- 0.184 RESID 160 (S): -1.824 0.028 -0.689 -0.655 -0.413 0.017 RESID 161 (I): -0.595 0.092 -1.547 0.551 1.365 0.201 RESID 162 (D): -0.459 0.056 0.315 -0.635 0.074 0.265 RESID 163 (Q): -0.339 -0.257 0.371 0.281 0.294 0.238 RESID 164 (V): 0.349 -0.053 -0.148 0.751 0.349 0.035 RESID 165 (N): -2.363 0.035 -2.051 -0.859 -0.287 -0.699 RESID 166 (E): 3.140 -0.409 1.214 -0.298 -0.136 -0.380 RESID 167 (L): 0.906 -0.259 0.423 0.430 0.397 -0.039 RESID 168 (V): 6.937 -0.044 -0.179 0.268 -1.683 0.348 RESID 169 (T): 0.835 -0.223 0.421 0.053 -0.487 -0.233 RESID 170 (I): -0.679 0.124 0.043 -0.059 -0.919 0.144 RESID 171 (S): 3.895 -0.114 1.301 -0.888 -0.899 0.009 RESID 172 (W): 2.889 -0.188 -0.864 0.624 -1.163 0.267 RESID 173 (V): -0.115 0.017 -2.945 -1.147 0.053 -0.702 RESID 174 (Q): 0.648 -0.212 -1.015 0.092 1.870 -1.210 RESID 175 (P): ----- -0.174 -1.157 0.314 0.345 ----- DATA CS_STAT_INFO N RMS: 2.220 ppm Count: 165 Average Difference: 0.092 +/- 2.225 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 177 Average Difference: -0.006 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 170 Average Difference: -0.084 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 173 Average Difference: -0.162 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 168 Average Difference: -0.081 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 166 Average Difference: -0.022 +/- 0.532 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 3.793 0.347 RESID 2 (K): CA 56.090 56.090 56.512 -0.422 RESID 2 (K): CB 32.930 32.930 31.262 1.669 RESID 4 (D): C 176.140 176.140 175.412 0.728 RESID 4 (D): CA 55.530 55.530 53.611 1.919 RESID 4 (D): CB 41.980 41.980 43.013 -1.033 RESID 5 (F): N 122.270 122.270 123.725 -1.455 RESID 5 (F): HA 4.179 4.179 4.414 -0.235 RESID 5 (F): C 177.706 177.706 176.891 0.815 RESID 5 (F): CA 61.880 61.880 61.743 0.137 RESID 5 (F): CB 38.900 38.900 39.254 -0.353 RESID 5 (F): H 7.853 7.853 8.887 -1.034 RESID 6 (N): N 114.920 114.920 118.062 -3.142 RESID 6 (N): HA 4.401 4.401 4.496 -0.095 RESID 6 (N): C 176.990 176.990 177.607 -0.617 RESID 6 (N): CA 56.470 56.470 56.509 -0.039 RESID 6 (N): CB 39.223 39.223 38.465 0.758 RESID 6 (N): H 8.051 8.051 8.756 -0.705 RESID 7 (S): N 112.970 112.970 117.236 -4.266 RESID 7 (S): HA 4.435 4.435 4.334 0.101 RESID 7 (S): C 177.780 177.780 176.778 1.002 RESID 7 (S): CA 61.440 61.440 62.262 -0.822 RESID 7 (S): CB 62.770 62.770 63.147 -0.376 RESID 7 (S): H 8.041 8.041 8.733 -0.692 RESID 8 (F): N 123.560 123.560 123.548 0.012 RESID 8 (F): HA 4.067 4.067 4.193 -0.126 RESID 8 (F): C 177.959 177.959 177.179 0.780 RESID 8 (F): CA 62.110 62.110 61.632 0.478 RESID 8 (F): CB 38.966 38.966 39.215 -0.249 RESID 8 (F): H 8.364 8.364 8.448 -0.084 RESID 9 (Y): N 122.550 122.550 121.389 1.161 RESID 9 (Y): HA 4.000 4.000 3.971 0.029 RESID 9 (Y): C 176.360 176.360 177.000 -0.640 RESID 9 (Y): CA 62.010 62.010 62.303 -0.293 RESID 9 (Y): CB 38.200 38.200 38.215 -0.015 RESID 9 (Y): H 8.230 8.230 8.949 -0.719 RESID 10 (Y): N 115.490 115.490 117.338 -1.848 RESID 10 (Y): HA 4.106 4.106 3.967 0.139 RESID 10 (Y): C 180.280 180.280 178.051 2.229 RESID 10 (Y): CA 62.520 62.520 61.968 0.553 RESID 10 (Y): CB 37.930 37.930 38.111 -0.181 RESID 10 (Y): H 7.958 7.958 8.236 -0.278 RESID 11 (T): N 115.140 115.140 117.234 -2.094 RESID 11 (T): HA 3.934 3.934 3.897 0.037 RESID 11 (T): CA 66.560 66.560 67.061 -0.501 RESID 11 (T): CB 68.750 68.750 68.029 0.720 RESID 11 (T): H 8.806 8.806 8.650 0.156 RESID 12 (S): N 120.384 120.384 118.023 2.361 RESID 12 (S): HA 3.346 3.346 4.114 -0.768 RESID 12 (S): C 175.891 175.891 176.458 -0.567 RESID 12 (S): CA 62.740 62.740 62.157 0.583 RESID 12 (S): CB 62.580 62.580 62.863 -0.283 RESID 12 (S): H 8.151 8.151 7.947 0.204 RESID 13 (L): N 121.640 121.640 121.802 -0.162 RESID 13 (L): HA 3.801 3.801 3.976 -0.175 RESID 13 (L): C 180.374 180.374 178.250 2.124 RESID 13 (L): CA 58.350 58.350 57.450 0.900 RESID 13 (L): CB 41.410 41.410 41.756 -0.346 RESID 13 (L): H 7.893 7.893 7.846 0.047 RESID 14 (L): N 120.470 120.470 120.941 -0.471 RESID 14 (L): HA 4.161 4.161 3.960 0.201 RESID 14 (L): C 179.880 179.880 178.557 1.323 RESID 14 (L): CA 58.000 58.000 57.783 0.217 RESID 14 (L): CB 41.550 41.550 41.983 -0.434 RESID 14 (L): H 7.528 7.528 8.366 -0.838 RESID 15 (Y): N 122.257 122.257 119.140 3.117 RESID 15 (Y): HA 4.265 4.265 4.220 0.045 RESID 15 (Y): C 177.033 177.033 177.709 -0.676 RESID 15 (Y): CA 60.730 60.730 61.036 -0.306 RESID 15 (Y): CB 38.100 38.100 38.435 -0.335 RESID 15 (Y): H 8.135 8.135 8.433 -0.298 RESID 16 (L): N 118.440 118.440 118.487 -0.047 RESID 16 (L): HA 3.805 3.805 3.845 -0.040 RESID 16 (L): C 179.055 179.055 179.171 -0.116 RESID 16 (L): CA 57.213 57.213 57.222 -0.009 RESID 16 (L): CB 42.065 42.065 41.761 0.304 RESID 16 (L): H 8.452 8.452 7.712 0.740 RESID 17 (S): N 114.450 114.450 115.877 -1.427 RESID 17 (S): HA 4.430 4.430 4.200 0.230 RESID 17 (S): C 175.197 175.197 176.006 -0.809 RESID 17 (S): CA 61.040 61.040 61.141 -0.101 RESID 17 (S): CB 63.460 63.460 63.282 0.178 RESID 17 (S): H 7.848 7.848 8.163 -0.315 RESID 18 (T): N 110.850 110.850 111.560 -0.710 RESID 18 (T): HA 4.452 4.452 4.264 0.188 RESID 18 (T): C 174.439 174.439 174.714 -0.275 RESID 18 (T): CA 61.421 61.421 61.871 -0.450 RESID 18 (T): CB 69.940 69.940 69.279 0.661 RESID 18 (T): H 7.505 7.505 7.863 -0.358 RESID 19 (L): N 123.180 123.180 123.404 -0.224 RESID 19 (L): HA 4.160 4.160 4.011 0.149 RESID 19 (L): C 176.926 176.926 176.532 0.394 RESID 19 (L): CA 55.290 55.290 55.541 -0.251 RESID 19 (L): CB 42.448 42.448 42.639 -0.191 RESID 19 (L): H 7.095 7.095 7.229 -0.134 RESID 20 (E): N 125.330 125.330 124.584 0.746 RESID 20 (E): HA 4.608 4.608 4.362 0.246 RESID 20 (E): C 175.915 175.915 176.502 -0.587 RESID 20 (E): CA 54.773 54.773 55.101 -0.328 RESID 20 (E): CB 29.590 29.590 29.556 0.034 RESID 20 (E): H 8.535 8.535 8.417 0.118 RESID 21 (P): HA 4.333 4.333 4.281 0.052 RESID 21 (P): C 177.196 177.196 177.116 0.080 RESID 21 (P): CA 64.780 64.780 64.606 0.174 RESID 21 (P): CB 31.850 31.850 31.635 0.215 RESID 22 (S): N 111.220 111.220 113.693 -2.473 RESID 22 (S): HA 4.398 4.398 4.347 0.051 RESID 22 (S): C 175.056 175.056 174.267 0.789 RESID 22 (S): CA 58.530 58.530 58.879 -0.349 RESID 22 (S): CB 63.500 63.500 62.839 0.661 RESID 22 (S): H 7.967 7.967 8.063 -0.096 RESID 23 (T): N 117.440 117.440 113.054 4.386 RESID 23 (T): HA 4.279 4.279 3.855 0.424 RESID 23 (T): C 174.573 174.573 174.718 -0.145 RESID 23 (T): CA 62.920 62.920 62.441 0.479 RESID 23 (T): CB 69.260 69.260 67.498 1.762 RESID 23 (T): H 7.936 7.936 7.785 0.151 RESID 24 (S): N 119.820 119.820 116.981 2.839 RESID 24 (S): HA 4.485 4.485 4.253 0.232 RESID 24 (S): C 174.082 174.082 174.707 -0.625 RESID 24 (S): CA 58.600 58.600 59.007 -0.407 RESID 24 (S): CB 63.430 63.430 63.896 -0.466 RESID 24 (S): H 8.438 8.438 8.195 0.243 RESID 25 (I): N 123.140 123.140 117.691 5.449 RESID 25 (I): HA 4.479 4.479 3.917 0.562 RESID 25 (I): C 176.472 176.472 176.236 0.236 RESID 25 (I): CA 61.010 61.010 62.296 -1.286 RESID 25 (I): CB 39.460 39.460 36.991 2.469 RESID 25 (I): H 7.870 7.870 8.523 -0.653 RESID 26 (T): N 118.120 118.120 113.188 4.932 RESID 26 (T): HA 4.394 4.394 4.702 -0.308 RESID 26 (T): C 175.540 175.540 175.388 0.152 RESID 26 (T): CA 61.890 61.890 59.956 1.934 RESID 26 (T): CB 71.320 71.320 70.455 0.865 RESID 26 (T): H 8.649 8.649 8.197 0.452 RESID 27 (L): N 123.130 123.130 121.407 1.723 RESID 27 (L): HA 4.089 4.089 4.129 -0.040 RESID 27 (L): C 178.653 178.653 178.291 0.362 RESID 27 (L): CA 58.760 58.760 57.569 1.190 RESID 27 (L): CB 41.180 41.180 41.465 -0.285 RESID 27 (L): H 8.766 8.766 8.654 0.112 RESID 28 (A): N 119.510 119.510 120.978 -1.468 RESID 28 (A): HA 4.263 4.263 4.054 0.209 RESID 28 (A): C 178.218 178.218 179.831 -1.613 RESID 28 (A): CA 55.320 55.320 54.966 0.354 RESID 28 (A): CB 18.120 18.120 18.109 0.011 RESID 28 (A): H 8.546 8.546 8.323 0.223 RESID 29 (E): N 118.210 118.210 117.980 0.230 RESID 29 (E): HA 4.081 4.081 4.109 -0.028 RESID 29 (E): C 179.929 179.929 179.390 0.539 RESID 29 (E): CA 59.300 59.300 59.250 0.050 RESID 29 (E): CB 30.076 30.076 29.500 0.576 RESID 29 (E): H 7.719 7.719 7.950 -0.231 RESID 30 (R): N 121.350 121.350 120.319 1.031 RESID 30 (R): HA 3.959 3.959 4.051 -0.092 RESID 30 (R): C 177.538 177.538 178.953 -1.415 RESID 30 (R): CA 60.645 60.645 59.627 1.018 RESID 30 (R): CB 31.000 31.000 30.113 0.887 RESID 30 (R): H 8.410 8.410 8.060 0.349 RESID 31 (Q): N 117.670 117.670 118.738 -1.068 RESID 31 (Q): HA 3.952 3.952 4.073 -0.121 RESID 31 (Q): C 178.220 178.220 178.713 -0.493 RESID 31 (Q): CA 58.955 58.955 59.245 -0.290 RESID 31 (Q): CB 28.630 28.630 28.615 0.015 RESID 31 (Q): H 8.742 8.742 8.526 0.216 RESID 32 (Q): N 117.910 117.910 120.111 -2.201 RESID 32 (Q): HA 3.987 3.987 4.215 -0.228 RESID 32 (Q): C 177.712 177.712 178.499 -0.787 RESID 32 (Q): CA 58.330 58.330 58.611 -0.281 RESID 32 (Q): CB 28.320 28.320 28.295 0.025 RESID 32 (Q): H 7.732 7.732 7.702 0.030 RESID 33 (L): N 119.680 119.680 120.821 -1.141 RESID 33 (L): HA 4.404 4.404 4.152 0.252 RESID 33 (L): C 178.876 178.876 177.972 0.904 RESID 33 (L): CA 58.050 58.050 57.398 0.652 RESID 33 (L): CB 41.800 41.800 41.665 0.135 RESID 33 (L): H 7.846 7.846 8.302 -0.456 RESID 34 (A): N 121.660 121.660 122.743 -1.083 RESID 34 (A): HA 3.741 3.741 4.033 -0.292 RESID 34 (A): C 180.025 180.025 179.256 0.769 RESID 34 (A): CA 55.670 55.670 55.367 0.303 RESID 34 (A): CB 18.940 18.940 18.119 0.821 RESID 34 (A): H 8.308 8.308 8.719 -0.411 RESID 35 (Y): N 120.860 120.860 119.675 1.185 RESID 35 (Y): HA 3.758 3.758 3.780 -0.022 RESID 35 (Y): C 176.384 176.384 177.440 -1.056 RESID 35 (Y): CA 62.020 62.020 62.180 -0.160 RESID 35 (Y): CB 38.460 38.460 38.112 0.348 RESID 35 (Y): H 8.457 8.457 8.354 0.103 RESID 36 (D): N 120.570 120.570 119.714 0.856 RESID 36 (D): HA 4.235 4.235 4.262 -0.027 RESID 36 (D): C 180.544 180.544 178.689 1.855 RESID 36 (D): CA 57.940 57.940 57.583 0.357 RESID 36 (D): CB 40.470 40.470 40.866 -0.396 RESID 36 (D): H 9.072 9.072 8.504 0.568 RESID 37 (L): N 123.000 123.000 120.498 2.502 RESID 37 (L): HA 4.146 4.146 4.015 0.131 RESID 37 (L): C 178.743 178.743 179.041 -0.298 RESID 37 (L): CA 58.614 58.614 58.618 -0.004 RESID 37 (L): CB 42.810 42.810 42.046 0.764 RESID 37 (L): H 9.068 9.068 8.570 0.498 RESID 38 (S): N 116.650 116.650 115.556 1.094 RESID 38 (S): HA 3.680 3.680 4.173 -0.493 RESID 38 (S): C 174.113 174.113 176.703 -2.590 RESID 38 (S): CA 59.430 59.430 62.227 -2.796 RESID 38 (S): CB 63.559 63.559 62.757 0.802 RESID 38 (S): H 7.824 7.824 8.026 -0.202 RESID 39 (I): N 121.198 121.198 121.891 -0.693 RESID 39 (I): HA 3.405 3.405 3.600 -0.195 RESID 39 (I): C 176.113 176.113 177.789 -1.676 RESID 39 (I): CA 62.360 62.360 63.451 -1.091 RESID 39 (I): CB 35.348 35.348 36.684 -1.336 RESID 39 (I): H 8.313 8.313 8.244 0.069 RESID 40 (S): N 115.537 115.537 115.947 -0.410 RESID 40 (S): HA 4.534 4.534 4.242 0.292 RESID 40 (S): C 174.881 174.881 176.402 -1.521 RESID 40 (S): CA 62.520 62.520 62.127 0.393 RESID 40 (S): CB 62.670 62.670 62.919 -0.249 RESID 40 (S): H 7.961 7.961 8.522 -0.561 RESID 41 (A): N 123.360 123.360 123.911 -0.551 RESID 41 (A): HA 3.592 3.592 3.725 -0.133 RESID 41 (A): C 178.822 178.822 178.935 -0.113 RESID 41 (A): CA 54.122 54.122 54.538 -0.416 RESID 41 (A): CB 18.390 18.390 18.342 0.048 RESID 41 (A): H 7.878 7.878 7.853 0.025 RESID 42 (L): N 115.790 115.790 118.369 -2.579 RESID 42 (L): HA 3.576 3.576 4.221 -0.645 RESID 42 (L): C 179.683 179.683 178.898 0.785 RESID 42 (L): CA 58.731 58.731 57.261 1.470 RESID 42 (L): CB 42.210 42.210 42.350 -0.140 RESID 42 (L): H 7.737 7.737 7.849 -0.112 RESID 43 (L): N 113.670 113.670 116.177 -2.507 RESID 43 (L): HA 4.007 4.007 3.948 0.059 RESID 43 (L): C 177.279 177.279 178.049 -0.770 RESID 43 (L): CA 54.930 54.930 55.930 -1.000 RESID 43 (L): CB 40.820 40.820 41.368 -0.548 RESID 43 (L): H 7.798 7.798 7.805 -0.007 RESID 44 (G): N 108.270 108.270 106.604 1.666 RESID 44 (G): C 177.020 177.020 174.824 2.196 RESID 44 (G): CA 46.890 46.890 44.958 1.932 RESID 44 (G): H 7.984 7.984 7.498 0.486 RESID 45 (D): N 128.400 128.400 125.003 3.397 RESID 45 (D): HA 4.559 4.559 4.214 0.345 RESID 45 (D): C 177.183 177.183 177.266 -0.083 RESID 45 (D): CA 55.450 55.450 57.107 -1.657 RESID 45 (D): CB 39.790 39.790 40.883 -1.093 RESID 45 (D): H 9.073 9.073 8.124 0.949 RESID 46 (K): N 117.230 117.230 116.521 0.709 RESID 46 (K): HA 4.945 4.945 4.250 0.695 RESID 46 (K): C 176.544 176.544 176.885 -0.341 RESID 46 (K): CA 55.610 55.610 55.536 0.074 RESID 46 (K): CB 33.960 33.960 31.904 2.055 RESID 46 (K): H 8.987 8.987 8.303 0.684 RESID 47 (I): N 121.540 121.540 119.885 1.655 RESID 47 (I): HA 4.097 4.097 3.854 0.243 RESID 47 (I): C 174.082 174.082 174.706 -0.624 RESID 47 (I): CA 61.080 61.080 61.131 -0.051 RESID 47 (I): CB 37.008 37.008 38.344 -1.336 RESID 47 (I): H 6.840 6.840 7.738 -0.898 RESID 48 (Y): N 123.820 123.820 125.456 -1.636 RESID 48 (Y): HA 4.309 4.309 4.268 0.041 RESID 48 (Y): C 173.249 173.249 174.934 -1.685 RESID 48 (Y): CA 57.350 57.350 60.160 -2.810 RESID 48 (Y): CB 39.230 39.230 40.701 -1.471 RESID 48 (Y): H 8.511 8.511 8.265 0.246 RESID 49 (N): N 116.100 116.100 118.779 -2.679 RESID 49 (N): HA 4.451 4.451 4.069 0.382 RESID 49 (N): C 175.429 175.429 175.758 -0.329 RESID 49 (N): CA 53.077 53.077 54.402 -1.325 RESID 49 (N): CB 39.916 39.916 38.444 1.472 RESID 49 (N): H 6.906 6.906 8.292 -1.386 RESID 50 (F): N 124.360 124.360 111.183 13.177 RESID 50 (F): HA 5.011 5.011 4.036 0.975 RESID 50 (F): C 176.190 176.190 177.389 -1.199 RESID 50 (F): CA 55.863 55.863 59.673 -3.810 RESID 50 (F): CB 38.482 38.482 36.761 1.721 RESID 50 (F): H 8.980 8.980 8.066 0.914 RESID 51 (G): N 109.740 109.740 106.603 3.137 RESID 51 (G): C 175.758 175.758 175.321 0.437 RESID 51 (G): CA 48.300 48.300 47.232 1.068 RESID 51 (G): H 8.658 8.658 8.161 0.497 RESID 52 (E): N 120.700 120.700 121.328 -0.628 RESID 52 (E): HA 4.082 4.082 4.098 -0.016 RESID 52 (E): C 178.240 178.240 178.893 -0.653 RESID 52 (E): CA 59.210 59.210 59.164 0.046 RESID 52 (E): CB 29.739 29.739 29.411 0.328 RESID 52 (E): H 8.321 8.321 8.767 -0.446 RESID 53 (L): N 119.400 119.400 121.355 -1.955 RESID 53 (L): HA 4.158 4.158 4.191 -0.033 RESID 53 (L): C 178.344 178.344 178.796 -0.452 RESID 53 (L): CA 57.790 57.790 57.929 -0.139 RESID 53 (L): CB 42.840 42.840 42.077 0.763 RESID 53 (L): H 7.694 7.694 7.557 0.137 RESID 54 (L): N 114.230 114.230 116.598 -2.368 RESID 54 (L): HA 3.923 3.923 4.083 -0.160 RESID 54 (L): C 178.643 178.643 178.476 0.167 RESID 54 (L): CA 57.730 57.730 57.395 0.335 RESID 54 (L): CB 41.850 41.850 41.714 0.136 RESID 54 (L): H 8.369 8.369 8.043 0.326 RESID 55 (H): N 113.420 113.420 115.501 -2.081 RESID 55 (H): HA 4.707 4.707 4.455 0.252 RESID 55 (H): C 173.981 173.981 175.431 -1.450 RESID 55 (H): CA 55.520 55.520 57.172 -1.652 RESID 55 (H): CB 29.280 29.280 31.166 -1.886 RESID 55 (H): H 7.569 7.569 7.815 -0.246 RESID 56 (H): N 126.050 126.050 120.621 5.429 RESID 56 (H): HA 4.481 4.481 4.615 -0.134 RESID 56 (H): C 176.705 176.705 174.567 2.138 RESID 56 (H): CA 57.350 57.350 53.995 3.354 RESID 56 (H): CB 31.720 31.720 31.142 0.578 RESID 56 (H): H 8.068 8.068 7.748 0.320 RESID 57 (P): HA 4.377 4.377 4.095 0.282 RESID 57 (P): C 179.790 179.790 178.252 1.538 RESID 57 (P): CA 65.440 65.440 65.131 0.309 RESID 57 (P): CB 32.430 32.430 31.514 0.916 RESID 58 (I): N 124.900 124.900 119.588 5.312 RESID 58 (I): HA 4.270 4.270 3.710 0.560 RESID 58 (I): C 177.782 177.782 177.021 0.761 RESID 58 (I): CA 62.530 62.530 63.900 -1.370 RESID 58 (I): CB 38.270 38.270 37.624 0.646 RESID 58 (I): H 11.871 11.871 7.372 4.499 RESID 59 (M): N 120.230 120.230 116.573 3.657 RESID 59 (M): HA 4.431 4.431 4.249 0.182 RESID 59 (M): C 178.757 178.757 178.293 0.464 RESID 59 (M): CA 55.720 55.720 56.437 -0.717 RESID 59 (M): CB 30.980 30.980 30.736 0.244 RESID 59 (M): H 8.152 8.152 8.181 -0.029 RESID 60 (E): N 119.080 119.080 119.001 0.079 RESID 60 (E): HA 4.008 4.008 4.005 0.003 RESID 60 (E): C 178.242 178.242 178.725 -0.483 RESID 60 (E): CA 58.520 58.520 59.542 -1.022 RESID 60 (E): CB 29.547 29.547 28.977 0.570 RESID 60 (E): H 7.889 7.889 7.917 -0.028 RESID 61 (T): N 106.740 106.740 110.317 -3.577 RESID 61 (T): HA 4.120 4.120 4.105 0.015 RESID 61 (T): C 176.056 176.056 176.049 0.007 RESID 61 (T): CA 64.520 64.520 65.014 -0.494 RESID 61 (T): CB 69.420 69.420 68.896 0.524 RESID 61 (T): H 7.558 7.558 7.771 -0.213 RESID 62 (I): N 113.140 113.140 113.106 0.034 RESID 62 (I): HA 4.587 4.587 4.504 0.083 RESID 62 (I): C 176.843 176.843 176.903 -0.060 RESID 62 (I): CA 61.790 61.790 62.266 -0.476 RESID 62 (I): CB 40.370 40.370 39.982 0.388 RESID 62 (I): H 7.235 7.235 7.482 -0.247 RESID 63 (V): N 122.110 122.110 120.351 1.759 RESID 63 (V): HA 3.346 3.346 3.491 -0.145 RESID 63 (V): C 175.165 175.165 177.181 -2.016 RESID 63 (V): CA 64.440 64.440 65.410 -0.970 RESID 63 (V): CB 31.199 31.199 30.626 0.573 RESID 63 (V): H 7.436 7.436 7.948 -0.512 RESID 64 (N): N 116.810 116.810 116.614 0.196 RESID 64 (N): HA 4.781 4.781 4.514 0.267 RESID 64 (N): C 174.101 174.101 175.771 -1.670 RESID 64 (N): CA 52.900 52.900 54.692 -1.792 RESID 64 (N): CB 38.779 38.779 38.563 0.216 RESID 64 (N): H 8.352 8.352 7.723 0.629 RESID 65 (D): N 120.930 120.930 118.208 2.722 RESID 65 (D): HA 4.880 4.880 4.734 0.146 RESID 65 (D): C 177.534 177.534 175.947 1.587 RESID 65 (D): CA 53.170 53.170 53.134 0.036 RESID 65 (D): CB 43.100 43.100 41.872 1.228 RESID 65 (D): H 7.453 7.453 7.520 -0.067 RESID 66 (S): HA 4.356 4.356 3.912 0.444 RESID 66 (S): C 176.310 176.310 175.263 1.047 RESID 66 (S): CA 61.350 61.350 59.851 1.499 RESID 66 (S): CB 63.120 63.120 62.237 0.883 RESID 66 (S): H 7.010 7.010 8.320 -1.310 RESID 67 (N): N 120.050 120.050 119.190 0.860 RESID 67 (N): HA 4.605 4.605 4.355 0.250 RESID 67 (N): C 176.107 176.107 174.682 1.425 RESID 67 (N): CA 55.570 55.570 55.255 0.314 RESID 67 (N): CB 38.600 38.600 38.465 0.135 RESID 67 (N): H 9.014 9.014 8.511 0.503 RESID 68 (Y): N 114.840 114.840 113.928 0.912 RESID 68 (Y): HA 4.519 4.519 4.328 0.191 RESID 68 (Y): C 175.709 175.709 175.301 0.408 RESID 68 (Y): CA 57.610 57.610 55.340 2.270 RESID 68 (Y): CB 39.750 39.750 37.607 2.143 RESID 68 (Y): H 8.276 8.276 7.718 0.558 RESID 69 (D): N 122.810 122.810 122.885 -0.075 RESID 69 (D): HA 4.452 4.452 4.384 0.068 RESID 69 (D): C 178.371 178.371 177.644 0.727 RESID 69 (D): CA 58.630 58.630 58.548 0.082 RESID 69 (D): CB 40.630 40.630 40.955 -0.325 RESID 69 (D): H 7.806 7.806 8.029 -0.223 RESID 70 (W): N 117.270 117.270 117.898 -0.628 RESID 70 (W): HA 4.164 4.164 4.476 -0.312 RESID 70 (W): C 176.090 176.090 177.703 -1.613 RESID 70 (W): CA 58.530 58.530 59.412 -0.882 RESID 70 (W): CB 27.550 27.550 28.402 -0.852 RESID 70 (W): H 8.172 8.172 8.006 0.166 RESID 71 (L): N 125.263 125.263 121.883 3.380 RESID 71 (L): HA 3.240 3.240 3.825 -0.585 RESID 71 (L): C 178.306 178.306 178.462 -0.156 RESID 71 (L): CA 57.610 57.610 57.121 0.489 RESID 71 (L): CB 41.190 41.190 41.087 0.103 RESID 71 (L): H 6.251 6.251 6.404 -0.153 RESID 72 (F): N 117.630 117.630 119.913 -2.283 RESID 72 (F): HA 3.813 3.813 3.998 -0.185 RESID 72 (F): C 178.797 178.797 177.110 1.687 RESID 72 (F): CA 62.571 62.571 61.770 0.801 RESID 72 (F): CB 38.810 38.810 38.957 -0.147 RESID 72 (F): H 6.996 6.996 8.690 -1.694 RESID 73 (Q): N 117.950 117.950 117.671 0.279 RESID 73 (Q): HA 4.066 4.066 3.682 0.384 RESID 73 (Q): C 179.341 179.341 178.216 1.125 RESID 73 (Q): CA 59.090 59.090 58.762 0.328 RESID 73 (Q): CB 28.250 28.250 28.779 -0.529 RESID 73 (Q): H 8.415 8.415 8.475 -0.060 RESID 74 (L): N 122.275 122.275 122.775 -0.500 RESID 74 (L): HA 4.070 4.070 4.053 0.017 RESID 74 (L): C 177.889 177.889 178.110 -0.221 RESID 74 (L): CA 58.570 58.570 57.698 0.872 RESID 74 (L): CB 42.180 42.180 41.698 0.482 RESID 74 (L): H 8.365 8.365 7.792 0.573 RESID 75 (L): N 118.123 118.123 119.473 -1.350 RESID 75 (L): HA 3.727 3.727 3.477 0.250 RESID 75 (L): C 180.172 180.172 178.995 1.177 RESID 75 (L): CA 58.453 58.453 58.339 0.114 RESID 75 (L): CB 42.340 42.340 41.006 1.334 RESID 75 (L): H 8.210 8.210 8.607 -0.397 RESID 76 (N): N 117.960 117.960 117.640 0.320 RESID 76 (N): HA 4.375 4.375 4.185 0.190 RESID 76 (N): C 176.582 176.582 177.177 -0.595 RESID 76 (N): CA 56.960 56.960 56.103 0.857 RESID 76 (N): CB 38.950 38.950 37.904 1.046 RESID 76 (N): H 8.363 8.363 8.191 0.172 RESID 77 (A): N 121.740 121.740 122.168 -0.428 RESID 77 (A): HA 4.167 4.167 4.023 0.144 RESID 77 (A): C 179.988 179.988 179.885 0.103 RESID 77 (A): CA 55.560 55.560 54.837 0.723 RESID 77 (A): CB 17.330 17.330 18.332 -1.002 RESID 77 (A): H 8.385 8.385 8.098 0.287 RESID 78 (L): N 116.550 116.550 117.749 -1.199 RESID 78 (L): HA 3.653 3.653 3.772 -0.119 RESID 78 (L): C 177.576 177.576 178.880 -1.304 RESID 78 (L): CA 58.984 58.984 57.440 1.544 RESID 78 (L): CB 42.010 42.010 41.874 0.136 RESID 78 (L): H 7.965 7.965 8.059 -0.094 RESID 79 (T): N 113.220 113.220 111.949 1.271 RESID 79 (T): HA 3.807 3.807 4.210 -0.403 RESID 79 (T): C 176.163 176.163 175.227 0.936 RESID 79 (T): CA 66.980 66.980 65.714 1.266 RESID 79 (T): CB 69.240 69.240 69.343 -0.103 RESID 79 (T): H 7.565 7.565 7.709 -0.144 RESID 80 (V): N 110.800 110.800 111.809 -1.009 RESID 80 (V): HA 4.509 4.509 4.491 0.018 RESID 80 (V): C 176.751 176.751 176.047 0.704 RESID 80 (V): CA 60.890 60.890 61.347 -0.457 RESID 80 (V): CB 32.005 32.005 33.012 -1.007 RESID 80 (V): H 7.792 7.792 7.199 0.593 RESID 81 (G): N 112.910 112.910 110.090 2.820 RESID 81 (G): C 173.874 173.874 174.325 -0.451 RESID 81 (G): CA 47.280 47.280 45.832 1.448 RESID 81 (G): H 7.506 7.506 7.610 -0.104 RESID 82 (D): N 119.112 119.112 121.237 -2.125 RESID 82 (D): HA 4.840 4.840 4.592 0.248 RESID 82 (D): C 175.706 175.706 176.218 -0.512 RESID 82 (D): CA 51.920 51.920 51.887 0.033 RESID 82 (D): CB 39.950 39.950 39.146 0.804 RESID 82 (D): H 8.254 8.254 7.892 0.362 RESID 83 (F): N 123.870 123.870 122.337 1.533 RESID 83 (F): HA 3.828 3.828 4.097 -0.269 RESID 83 (F): C 177.950 177.950 177.003 0.947 RESID 83 (F): CA 62.570 62.570 60.710 1.860 RESID 83 (F): CB 39.120 39.120 38.153 0.967 RESID 83 (F): H 8.025 8.025 7.866 0.159 RESID 84 (D): N 119.583 119.583 120.775 -1.192 RESID 84 (D): HA 4.522 4.522 4.441 0.081 RESID 84 (D): C 179.005 179.005 178.630 0.375 RESID 84 (D): CA 57.660 57.660 57.397 0.263 RESID 84 (D): CB 40.560 40.560 40.751 -0.191 RESID 84 (D): H 8.464 8.464 7.479 0.985 RESID 85 (K): N 122.200 122.200 119.501 2.699 RESID 85 (K): HA 4.092 4.092 4.101 -0.009 RESID 85 (K): C 178.580 178.580 179.043 -0.463 RESID 85 (K): CA 58.250 58.250 58.493 -0.243 RESID 85 (K): CB 32.310 32.310 32.296 0.014 RESID 85 (K): H 8.009 8.009 8.164 -0.155 RESID 86 (F): N 118.590 118.590 121.805 -3.215 RESID 86 (F): HA 3.836 3.836 4.048 -0.212 RESID 86 (F): C 175.649 175.649 176.548 -0.899 RESID 86 (F): CA 62.410 62.410 61.729 0.681 RESID 86 (F): CB 40.080 40.080 38.947 1.133 RESID 86 (F): H 8.331 8.331 8.854 -0.523 RESID 87 (D): N 117.790 117.790 119.151 -1.361 RESID 87 (D): HA 4.198 4.198 4.084 0.114 RESID 87 (D): C 178.542 178.542 178.527 0.015 RESID 87 (D): CA 57.840 57.840 57.622 0.218 RESID 87 (D): CB 41.890 41.890 40.618 1.272 RESID 87 (D): H 8.560 8.560 8.624 -0.064 RESID 88 (S): N 112.940 112.940 115.583 -2.643 RESID 88 (S): HA 4.153 4.153 4.198 -0.045 RESID 88 (S): C 176.823 176.823 175.802 1.021 RESID 88 (S): CA 61.590 61.590 61.700 -0.111 RESID 88 (S): CB 63.085 63.085 63.134 -0.049 RESID 88 (S): H 7.757 7.757 8.162 -0.405 RESID 89 (L): N 121.710 121.710 121.874 -0.164 RESID 89 (L): HA 4.168 4.168 4.123 0.045 RESID 89 (L): C 180.006 180.006 177.896 2.110 RESID 89 (L): CA 57.830 57.830 57.727 0.103 RESID 89 (L): CB 43.380 43.380 41.953 1.427 RESID 89 (L): H 8.173 8.173 7.331 0.842 RESID 90 (I): N 119.830 119.830 120.817 -0.987 RESID 90 (I): HA 3.545 3.545 3.356 0.189 RESID 90 (I): C 177.083 177.083 178.447 -1.364 RESID 90 (I): CA 62.910 62.910 64.676 -1.766 RESID 90 (I): CB 36.080 36.080 36.452 -0.372 RESID 90 (I): H 8.424 8.424 8.358 0.066 RESID 91 (K): N 117.980 117.980 117.770 0.210 RESID 91 (K): HA 3.901 3.901 3.941 -0.040 RESID 91 (K): C 178.803 178.803 178.151 0.652 RESID 91 (K): CA 59.510 59.510 59.170 0.340 RESID 91 (K): CB 32.760 32.760 32.280 0.480 RESID 91 (K): H 7.569 7.569 8.091 -0.522 RESID 92 (V): N 115.450 115.450 118.415 -2.965 RESID 92 (V): HA 3.928 3.928 3.941 -0.013 RESID 92 (V): C 177.767 177.767 177.447 0.320 RESID 92 (V): CA 64.550 64.550 65.330 -0.780 RESID 92 (V): CB 32.790 32.790 32.866 -0.076 RESID 92 (V): H 7.432 7.432 7.641 -0.209 RESID 93 (Q): N 117.250 117.250 119.627 -2.377 RESID 93 (Q): HA 3.997 3.997 3.984 0.013 RESID 93 (Q): C 178.756 178.756 178.925 -0.169 RESID 93 (Q): CA 57.560 57.560 58.011 -0.451 RESID 93 (Q): CB 28.670 28.670 28.435 0.235 RESID 93 (Q): H 8.127 8.127 8.534 -0.407 RESID 94 (I): N 118.013 118.013 119.815 -1.802 RESID 94 (I): HA 3.640 3.640 3.699 -0.059 RESID 94 (I): C 176.252 176.252 178.774 -2.522 RESID 94 (I): CA 64.980 64.980 63.455 1.525 RESID 94 (I): CB 37.130 37.130 36.819 0.311 RESID 94 (I): H 8.390 8.390 7.727 0.663 RESID 95 (S): N 112.220 112.220 116.475 -4.255 RESID 95 (S): HA 4.158 4.158 4.112 0.046 RESID 95 (S): C 174.893 174.893 175.892 -0.999 RESID 95 (S): CA 59.890 59.890 61.096 -1.206 RESID 95 (S): CB 63.170 63.170 62.971 0.199 RESID 95 (S): H 7.227 7.227 8.002 -0.775 RESID 96 (K): N 119.000 119.000 118.448 0.552 RESID 96 (K): HA 4.325 4.325 4.159 0.166 RESID 96 (K): C 175.903 175.903 176.120 -0.217 RESID 96 (K): CA 56.600 56.600 57.159 -0.559 RESID 96 (K): CB 33.940 33.940 33.134 0.806 RESID 96 (K): H 7.250 7.250 7.705 -0.455 RESID 97 (I): N 120.530 120.530 120.713 -0.183 RESID 97 (I): HA 4.599 4.599 4.552 0.047 RESID 97 (I): C 173.784 173.784 174.174 -0.390 RESID 97 (I): CA 57.412 57.412 57.813 -0.401 RESID 97 (I): CB 37.560 37.560 39.851 -2.291 RESID 97 (I): H 7.713 7.713 7.336 0.377 RESID 98 (P): HA 4.293 4.293 4.237 0.056 RESID 98 (P): C 178.885 178.885 178.205 0.680 RESID 98 (P): CA 66.320 66.320 65.778 0.542 RESID 98 (P): CB 32.270 32.270 32.063 0.207 RESID 99 (I): N 115.600 115.600 117.899 -2.299 RESID 99 (I): HA 4.292 4.292 3.795 0.497 RESID 99 (I): C 177.025 177.025 177.296 -0.271 RESID 99 (I): CA 63.780 63.780 64.293 -0.513 RESID 99 (I): CB 38.080 38.080 37.967 0.113 RESID 99 (I): H 8.552 8.552 7.847 0.705 RESID 100 (L): N 119.430 119.430 120.618 -1.188 RESID 100 (L): HA 4.223 4.223 3.887 0.336 RESID 100 (L): C 178.223 178.223 178.893 -0.670 RESID 100 (L): CA 57.110 57.110 57.984 -0.874 RESID 100 (L): CB 42.220 42.220 41.145 1.075 RESID 100 (L): H 7.404 7.404 7.515 -0.111 RESID 101 (A): N 121.390 121.390 121.034 0.356 RESID 101 (A): HA 3.917 3.917 3.849 0.068 RESID 101 (A): C 181.827 181.827 180.120 1.707 RESID 101 (A): CA 55.410 55.410 54.837 0.572 RESID 101 (A): CB 17.950 17.950 18.073 -0.123 RESID 101 (A): H 7.839 7.839 8.076 -0.237 RESID 102 (Q): N 115.470 115.470 116.295 -0.825 RESID 102 (Q): HA 4.077 4.077 4.100 -0.023 RESID 102 (Q): C 176.572 176.572 176.864 -0.292 RESID 102 (Q): CA 57.580 57.580 57.758 -0.178 RESID 102 (Q): CB 28.630 28.630 29.200 -0.570 RESID 102 (Q): H 8.276 8.276 7.698 0.578 RESID 103 (H): N 115.980 115.980 112.690 3.290 RESID 103 (H): HA 5.124 5.124 4.522 0.602 RESID 103 (H): C 175.326 175.326 174.209 1.117 RESID 103 (H): CA 56.350 56.350 53.946 2.404 RESID 103 (H): CB 30.990 30.990 29.260 1.730 RESID 103 (H): H 7.450 7.450 7.602 -0.152 RESID 104 (E): N 122.920 122.920 122.405 0.515 RESID 104 (E): HA 3.813 3.813 3.738 0.075 RESID 104 (E): C 177.960 177.960 177.611 0.349 RESID 104 (E): CA 61.510 61.510 60.261 1.249 RESID 104 (E): CB 29.500 29.500 29.203 0.298 RESID 104 (E): H 7.332 7.332 7.516 -0.184 RESID 105 (S): N 113.180 113.180 115.083 -1.903 RESID 105 (S): HA 4.234 4.234 4.312 -0.078 RESID 105 (S): C 177.512 177.512 176.956 0.556 RESID 105 (S): CA 62.100 62.100 61.056 1.044 RESID 105 (S): CB 62.100 62.100 62.837 -0.737 RESID 105 (S): H 8.931 8.931 8.485 0.446 RESID 106 (F): N 123.770 123.770 120.967 2.803 RESID 106 (F): HA 4.427 4.427 4.446 -0.019 RESID 106 (F): C 178.007 178.007 178.046 -0.039 RESID 106 (F): CA 61.390 61.390 59.163 2.227 RESID 106 (F): CB 39.130 39.130 37.934 1.196 RESID 106 (F): H 8.040 8.040 7.834 0.206 RESID 107 (L): N 121.397 121.397 119.527 1.870 RESID 107 (L): HA 4.006 4.006 4.031 -0.025 RESID 107 (L): C 178.165 178.165 178.960 -0.795 RESID 107 (L): CA 58.280 58.280 58.190 0.090 RESID 107 (L): CB 42.169 42.169 41.402 0.767 RESID 107 (L): H 8.481 8.481 7.504 0.977 RESID 108 (R): N 117.450 117.450 119.127 -1.677 RESID 108 (R): HA 4.139 4.139 4.050 0.089 RESID 108 (R): C 178.343 178.343 178.280 0.063 RESID 108 (R): CA 59.580 59.580 59.922 -0.342 RESID 108 (R): CB 29.170 29.170 29.799 -0.629 RESID 108 (R): H 8.480 8.480 8.614 -0.134 RESID 109 (Q): N 119.098 119.098 119.779 -0.681 RESID 109 (Q): HA 4.075 4.075 4.104 -0.029 RESID 109 (Q): CA 59.295 59.295 59.023 0.272 RESID 109 (Q): CB 29.508 29.508 28.676 0.832 RESID 109 (Q): H 7.886 7.886 8.298 -0.412 RESID 110 (K): N 121.110 121.110 120.851 0.259 RESID 110 (K): HA 3.988 3.988 4.189 -0.201 RESID 110 (K): C 178.368 178.368 178.908 -0.540 RESID 110 (K): CA 61.550 61.550 58.849 2.701 RESID 110 (K): CB 30.260 30.260 32.108 -1.847 RESID 110 (K): H 8.356 8.356 8.164 0.192 RESID 111 (I): N 116.870 116.870 121.000 -4.130 RESID 111 (I): HA 3.898 3.898 3.784 0.114 RESID 111 (I): C 178.036 178.036 177.225 0.811 RESID 111 (I): CA 65.101 65.101 64.485 0.616 RESID 111 (I): CB 36.915 36.915 37.591 -0.676 RESID 111 (I): H 7.848 7.848 8.264 -0.416 RESID 112 (C): N 123.990 123.990 118.885 5.105 RESID 112 (C): HA 4.081 4.081 4.064 0.017 RESID 112 (C): C 176.276 176.276 176.587 -0.311 RESID 112 (C): CA 65.400 65.400 64.098 1.302 RESID 112 (C): CB 27.370 27.370 27.328 0.042 RESID 112 (C): H 7.473 7.473 7.273 0.200 RESID 113 (L): N 120.218 120.218 121.028 -0.810 RESID 113 (L): HA 3.843 3.843 3.803 0.040 RESID 113 (L): C 178.584 178.584 179.087 -0.503 RESID 113 (L): CA 58.520 58.520 58.498 0.022 RESID 113 (L): CB 42.550 42.550 41.807 0.743 RESID 113 (L): H 8.443 8.443 8.677 -0.234 RESID 114 (M): N 116.910 116.910 118.125 -1.215 RESID 114 (M): HA 3.952 3.952 4.463 -0.511 RESID 114 (M): C 178.724 178.724 178.302 0.422 RESID 114 (M): CA 60.070 60.070 58.849 1.221 RESID 114 (M): CB 32.910 32.910 32.610 0.300 RESID 114 (M): H 8.840 8.840 8.590 0.250 RESID 115 (T): N 115.670 115.670 117.148 -1.478 RESID 115 (T): HA 4.083 4.083 4.032 0.051 RESID 115 (T): C 177.434 177.434 176.435 0.999 RESID 115 (T): CA 66.740 66.740 67.591 -0.851 RESID 115 (T): CB 68.630 68.630 68.360 0.270 RESID 115 (T): H 8.095 8.095 7.969 0.126 RESID 116 (L): N 125.420 125.420 123.419 2.001 RESID 116 (L): HA 3.855 3.855 4.114 -0.259 RESID 116 (L): C 176.903 176.903 177.792 -0.889 RESID 116 (L): CA 58.936 58.936 58.261 0.674 RESID 116 (L): CB 41.676 41.676 41.625 0.051 RESID 116 (L): H 8.164 8.164 7.614 0.550 RESID 117 (I): N 114.740 114.740 119.645 -4.905 RESID 117 (I): HA 3.619 3.619 3.575 0.044 RESID 117 (I): C 177.806 177.806 178.131 -0.325 RESID 117 (I): CA 64.590 64.590 65.828 -1.238 RESID 117 (I): CB 36.360 36.360 37.707 -1.347 RESID 117 (I): H 8.032 8.032 7.608 0.424 RESID 118 (E): N 121.200 121.200 120.747 0.453 RESID 118 (E): HA 4.200 4.200 3.997 0.203 RESID 118 (E): C 178.314 178.314 178.816 -0.502 RESID 118 (E): CA 59.980 59.980 59.771 0.209 RESID 118 (E): CB 29.380 29.380 29.227 0.153 RESID 118 (E): H 8.176 8.176 8.761 -0.585 RESID 119 (T): N 114.460 114.460 117.575 -3.115 RESID 119 (T): HA 3.917 3.917 3.979 -0.062 RESID 119 (T): C 175.551 175.551 176.994 -1.443 RESID 119 (T): CA 67.470 67.470 67.296 0.173 RESID 119 (T): CB 69.110 69.110 68.772 0.338 RESID 119 (T): H 8.008 8.008 7.934 0.074 RESID 120 (V): N 118.050 118.050 121.847 -3.797 RESID 120 (V): HA 3.620 3.620 3.630 -0.010 RESID 120 (V): C 178.213 178.213 177.902 0.311 RESID 120 (V): CA 66.020 66.020 66.678 -0.658 RESID 120 (V): CB 31.830 31.830 31.606 0.224 RESID 120 (V): H 7.800 7.800 8.415 -0.615 RESID 121 (F): N 118.360 118.360 120.556 -2.196 RESID 121 (F): HA 4.220 4.220 4.216 0.004 RESID 121 (F): C 178.739 178.739 177.967 0.772 RESID 121 (F): CA 61.540 61.540 62.024 -0.484 RESID 121 (F): CB 40.130 40.130 39.418 0.712 RESID 121 (F): H 8.370 8.370 8.258 0.112 RESID 122 (V): N 118.710 118.710 117.353 1.357 RESID 122 (V): HA 3.625 3.625 3.847 -0.222 RESID 122 (V): C 178.247 178.247 177.306 0.941 RESID 122 (V): CA 65.850 65.850 65.755 0.095 RESID 122 (V): CB 31.881 31.881 31.256 0.625 RESID 122 (V): H 8.959 8.959 8.775 0.184 RESID 123 (K): N 115.960 115.960 117.770 -1.810 RESID 123 (K): HA 4.316 4.316 4.322 -0.006 RESID 123 (K): C 176.148 176.148 175.800 0.348 RESID 123 (K): CA 56.530 56.530 55.825 0.705 RESID 123 (K): CB 32.030 32.030 32.082 -0.052 RESID 123 (K): H 7.688 7.688 8.041 -0.353 RESID 124 (N): N 117.440 117.440 116.384 1.056 RESID 124 (N): HA 4.344 4.344 4.389 -0.045 RESID 124 (N): C 174.205 174.205 174.293 -0.088 RESID 124 (N): CA 53.920 53.920 53.626 0.294 RESID 124 (N): CB 37.070 37.070 37.597 -0.527 RESID 124 (N): H 7.560 7.560 7.596 -0.036 RESID 125 (I): N 116.780 116.780 117.295 -0.515 RESID 125 (I): HA 4.110 4.110 3.996 0.114 RESID 125 (I): C 175.909 175.909 176.259 -0.350 RESID 125 (I): CA 61.570 61.570 62.619 -1.049 RESID 125 (I): CB 39.970 39.970 38.166 1.804 RESID 125 (I): H 7.658 7.658 7.374 0.284 RESID 126 (R): N 122.400 122.400 123.286 -0.886 RESID 126 (R): HA 4.631 4.631 4.508 0.123 RESID 126 (R): C 175.296 175.296 175.295 0.001 RESID 126 (R): CA 55.210 55.210 55.716 -0.506 RESID 126 (R): CB 31.217 31.217 31.797 -0.580 RESID 126 (R): H 8.658 8.658 8.621 0.037 RESID 127 (M): N 119.870 119.870 119.524 0.346 RESID 127 (M): HA 5.412 5.412 5.231 0.181 RESID 127 (M): C 174.169 174.169 173.797 0.372 RESID 127 (M): CA 55.130 55.130 54.508 0.622 RESID 127 (M): CB 35.300 35.300 35.335 -0.035 RESID 127 (M): H 7.487 7.487 7.697 -0.210 RESID 128 (L): N 124.940 124.940 125.419 -0.479 RESID 128 (L): HA 4.890 4.890 4.941 -0.051 RESID 128 (L): C 174.857 174.857 174.513 0.344 RESID 128 (L): CA 54.170 54.170 53.372 0.798 RESID 128 (L): CB 46.090 46.090 46.992 -0.902 RESID 128 (L): H 8.961 8.961 8.735 0.226 RESID 129 (S): N 119.080 119.080 117.615 1.465 RESID 129 (S): HA 5.503 5.503 4.964 0.539 RESID 129 (S): C 176.225 176.225 175.960 0.265 RESID 129 (S): CA 56.630 56.630 57.630 -1.000 RESID 129 (S): CB 66.030 66.030 64.623 1.407 RESID 129 (S): H 9.512 9.512 8.249 1.263 RESID 130 (F): N 120.530 120.530 122.286 -1.756 RESID 130 (F): HA 4.440 4.440 4.117 0.323 RESID 130 (F): C 179.046 179.046 177.862 1.184 RESID 130 (F): CA 58.730 58.730 59.788 -1.058 RESID 130 (F): CB 36.520 36.520 37.833 -1.313 RESID 130 (F): H 8.712 8.712 9.212 -0.500 RESID 131 (E): N 121.180 121.180 120.118 1.062 RESID 131 (E): HA 4.025 4.025 3.830 0.195 RESID 131 (E): C 178.039 178.039 178.004 0.035 RESID 131 (E): CA 59.870 59.870 60.141 -0.271 RESID 131 (E): CB 29.470 29.470 29.408 0.062 RESID 131 (E): H 8.961 8.961 8.587 0.374 RESID 132 (D): N 120.930 120.930 119.545 1.385 RESID 132 (D): HA 4.397 4.397 4.493 -0.096 RESID 132 (D): C 180.369 180.369 178.788 1.581 RESID 132 (D): CA 57.690 57.690 57.050 0.640 RESID 132 (D): CB 40.740 40.740 40.920 -0.180 RESID 132 (D): H 8.369 8.369 7.820 0.549 RESID 133 (I): N 120.360 120.360 120.210 0.150 RESID 133 (I): HA 3.509 3.509 3.642 -0.133 RESID 133 (I): C 178.895 178.895 178.053 0.842 RESID 133 (I): CA 66.280 66.280 65.252 1.028 RESID 133 (I): CB 37.530 37.530 37.885 -0.355 RESID 133 (I): H 8.062 8.062 8.312 -0.250 RESID 134 (S): N 120.050 120.050 116.709 3.341 RESID 134 (S): HA 4.074 4.074 4.220 -0.146 RESID 134 (S): C 176.934 176.934 176.248 0.686 RESID 134 (S): CA 61.240 61.240 61.358 -0.118 RESID 134 (S): CB 63.400 63.400 62.956 0.444 RESID 134 (S): H 8.823 8.823 8.357 0.466 RESID 135 (K): N 119.060 119.060 121.161 -2.101 RESID 135 (K): HA 3.930 3.930 3.928 0.002 RESID 135 (K): C 178.986 178.986 178.734 0.252 RESID 135 (K): CA 59.270 59.270 59.148 0.122 RESID 135 (K): CB 32.470 32.470 32.397 0.073 RESID 135 (K): H 8.258 8.258 7.977 0.281 RESID 136 (A): N 118.350 118.350 120.574 -2.224 RESID 136 (A): HA 4.202 4.202 4.218 -0.016 RESID 136 (A): C 178.653 178.653 179.200 -0.547 RESID 136 (A): CA 54.480 54.480 54.468 0.012 RESID 136 (A): CB 18.841 18.841 19.032 -0.191 RESID 136 (A): H 7.538 7.538 7.745 -0.207 RESID 137 (T): N 101.770 101.770 110.160 -8.390 RESID 137 (T): HA 4.274 4.274 4.160 0.114 RESID 137 (T): C 172.932 172.932 175.555 -2.623 RESID 137 (T): CA 61.990 61.990 63.480 -1.490 RESID 137 (T): CB 71.200 71.200 70.207 0.993 RESID 137 (T): H 7.777 7.777 8.089 -0.312 RESID 138 (H): N 113.660 113.660 118.150 -4.490 RESID 138 (H): HA 3.959 3.959 4.231 -0.272 RESID 138 (H): C 173.700 173.700 173.798 -0.098 RESID 138 (H): CA 56.330 56.330 57.889 -1.559 RESID 138 (H): CB 25.410 25.410 27.619 -2.209 RESID 138 (H): H 7.567 7.567 8.013 -0.446 RESID 139 (L): N 120.070 120.070 121.027 -0.957 RESID 139 (L): HA 4.843 4.843 4.768 0.075 RESID 139 (L): C 174.376 174.376 175.158 -0.782 RESID 139 (L): CA 51.870 51.870 52.372 -0.502 RESID 139 (L): CB 44.750 44.750 42.546 2.204 RESID 139 (L): H 7.513 7.513 7.495 0.018 RESID 140 (P): HA 4.391 4.391 4.592 -0.201 RESID 140 (P): C 177.985 177.985 178.072 -0.087 RESID 140 (P): CA 62.390 62.390 62.334 0.056 RESID 140 (P): CB 32.070 32.070 32.557 -0.487 RESID 141 (K): N 123.930 123.930 120.548 3.382 RESID 141 (K): HA 3.819 3.819 3.782 0.037 RESID 141 (K): C 178.083 178.083 178.133 -0.050 RESID 141 (K): CA 60.830 60.830 60.371 0.459 RESID 141 (K): CB 31.890 31.890 32.116 -0.226 RESID 141 (K): H 8.950 8.950 8.494 0.456 RESID 142 (D): N 114.510 114.510 114.715 -0.205 RESID 142 (D): HA 4.495 4.495 4.501 -0.006 RESID 142 (D): C 176.656 176.656 176.666 -0.010 RESID 142 (D): CA 55.590 55.590 55.811 -0.221 RESID 142 (D): CB 39.740 39.740 40.809 -1.069 RESID 142 (D): H 8.491 8.491 8.199 0.292 RESID 143 (N): N 116.400 116.400 116.011 0.389 RESID 143 (N): HA 5.066 5.066 4.738 0.328 RESID 143 (N): C 175.954 175.954 176.553 -0.599 RESID 143 (N): CA 53.220 53.220 53.724 -0.503 RESID 143 (N): CB 40.950 40.950 40.912 0.038 RESID 143 (N): H 8.191 8.191 7.969 0.222 RESID 144 (V): N 120.490 120.490 122.329 -1.839 RESID 144 (V): HA 3.323 3.323 3.641 -0.318 RESID 144 (V): C 176.423 176.423 176.046 0.377 RESID 144 (V): CA 66.990 66.990 64.972 2.018 RESID 144 (V): CB 31.440 31.440 31.418 0.022 RESID 144 (V): H 7.472 7.472 8.270 -0.798 RESID 145 (E): N 122.340 122.340 119.149 3.191 RESID 145 (E): HA 3.261 3.261 3.491 -0.230 RESID 145 (E): C 177.853 177.853 178.185 -0.332 RESID 145 (E): CA 60.830 60.830 59.267 1.563 RESID 145 (E): CB 28.810 28.810 28.421 0.389 RESID 145 (E): H 9.141 9.141 7.943 1.198 RESID 146 (H): N 116.970 116.970 118.137 -1.167 RESID 146 (H): HA 4.174 4.174 4.425 -0.251 RESID 146 (H): C 177.947 177.947 177.683 0.264 RESID 146 (H): CA 59.540 59.540 57.937 1.603 RESID 146 (H): CB 30.450 30.450 29.544 0.906 RESID 146 (H): H 8.162 8.162 7.510 0.652 RESID 147 (L): N 120.670 120.670 120.696 -0.026 RESID 147 (L): HA 3.960 3.960 4.165 -0.205 RESID 147 (L): C 178.427 178.427 178.641 -0.214 RESID 147 (L): CA 58.270 58.270 57.931 0.339 RESID 147 (L): CB 41.736 41.736 41.442 0.294 RESID 147 (L): H 7.336 7.336 7.433 -0.097 RESID 148 (V): N 118.060 118.060 116.304 1.756 RESID 148 (V): HA 3.223 3.223 3.688 -0.465 RESID 148 (V): C 177.801 177.801 177.882 -0.081 RESID 148 (V): CA 66.961 66.961 65.874 1.087 RESID 148 (V): CB 31.010 31.010 31.201 -0.191 RESID 148 (V): H 8.172 8.172 7.680 0.492 RESID 149 (M): N 117.770 117.770 119.570 -1.800 RESID 149 (M): HA 4.123 4.123 4.074 0.049 RESID 149 (M): C 179.823 179.823 178.664 1.159 RESID 149 (M): CA 58.630 58.630 59.385 -0.755 RESID 149 (M): CB 31.496 31.496 32.034 -0.538 RESID 149 (M): H 8.585 8.585 8.492 0.093 RESID 150 (R): N 121.900 121.900 119.868 2.032 RESID 150 (R): HA 4.094 4.094 4.019 0.075 RESID 150 (R): C 177.928 177.928 178.199 -0.271 RESID 150 (R): CA 58.150 58.150 58.940 -0.790 RESID 150 (R): CB 28.750 28.750 29.624 -0.874 RESID 150 (R): H 8.160 8.160 8.195 -0.035 RESID 151 (A): N 121.710 121.710 122.220 -0.510 RESID 151 (A): HA 3.798 3.798 3.990 -0.192 RESID 151 (A): C 179.518 179.518 179.850 -0.332 RESID 151 (A): CA 55.740 55.740 55.094 0.646 RESID 151 (A): CB 17.890 17.890 17.979 -0.089 RESID 151 (A): H 8.165 8.165 7.610 0.555 RESID 152 (I): N 118.590 118.590 117.921 0.669 RESID 152 (I): HA 4.382 4.382 3.733 0.649 RESID 152 (I): C 181.439 181.439 178.360 3.079 RESID 152 (I): CA 64.560 64.560 64.512 0.048 RESID 152 (I): CB 38.700 38.700 37.963 0.737 RESID 152 (I): H 8.331 8.331 7.824 0.507 RESID 153 (S): N 120.250 120.250 115.661 4.589 RESID 153 (S): HA 4.279 4.279 4.196 0.083 RESID 153 (S): C 176.745 176.745 176.218 0.527 RESID 153 (S): CA 62.040 62.040 61.580 0.460 RESID 153 (S): CB 62.930 62.930 63.142 -0.212 RESID 153 (S): H 8.756 8.756 7.919 0.837 RESID 154 (L): N 119.480 119.480 117.892 1.588 RESID 154 (L): HA 4.345 4.345 4.200 0.145 RESID 154 (L): C 177.351 177.351 177.595 -0.244 RESID 154 (L): CA 55.455 55.455 55.619 -0.164 RESID 154 (L): CB 44.000 44.000 42.053 1.947 RESID 154 (L): H 8.129 8.129 8.039 0.090 RESID 155 (G): N 106.990 106.990 106.731 0.259 RESID 155 (G): C 174.867 174.867 175.601 -0.734 RESID 155 (G): CA 45.800 45.800 46.144 -0.344 RESID 155 (G): H 8.023 8.023 7.644 0.379 RESID 156 (L): N 116.510 116.510 117.844 -1.334 RESID 156 (L): HA 4.260 4.260 4.332 -0.072 RESID 156 (L): C 175.387 175.387 176.745 -1.358 RESID 156 (L): CA 55.930 55.930 56.049 -0.119 RESID 156 (L): CB 43.220 43.220 42.107 1.113 RESID 156 (L): H 8.101 8.101 7.674 0.427 RESID 157 (L): N 112.790 112.790 111.165 1.625 RESID 157 (L): HA 5.000 5.000 5.010 -0.010 RESID 157 (L): C 175.382 175.382 175.358 0.024 RESID 157 (L): CA 53.640 53.640 53.169 0.471 RESID 157 (L): CB 46.560 46.560 45.453 1.107 RESID 157 (L): H 7.194 7.194 7.322 -0.128 RESID 158 (K): N 121.010 121.010 121.222 -0.212 RESID 158 (K): HA 4.795 4.795 4.800 -0.005 RESID 158 (K): C 175.461 175.461 175.380 0.081 RESID 158 (K): CA 56.060 56.060 55.651 0.409 RESID 158 (K): CB 36.190 36.190 34.241 1.949 RESID 158 (K): H 9.056 9.056 8.895 0.162 RESID 159 (G): N 109.800 109.800 111.143 -1.343 RESID 159 (G): C 170.992 170.992 172.975 -1.983 RESID 159 (G): CA 46.140 46.140 45.332 0.808 RESID 159 (G): H 8.287 8.287 8.081 0.206 RESID 160 (S): N 112.940 112.940 114.759 -1.819 RESID 160 (S): HA 4.780 4.780 4.742 0.038 RESID 160 (S): C 172.525 172.525 173.282 -0.757 RESID 160 (S): CA 56.840 56.840 57.506 -0.666 RESID 160 (S): CB 65.660 65.660 66.088 -0.428 RESID 160 (S): H 8.847 8.847 8.828 0.019 RESID 161 (I): N 123.020 123.020 123.686 -0.666 RESID 161 (I): HA 4.406 4.406 4.269 0.137 RESID 161 (I): C 174.457 174.457 176.095 -1.638 RESID 161 (I): CA 61.419 61.419 61.066 0.353 RESID 161 (I): CB 40.228 40.228 38.742 1.486 RESID 161 (I): H 8.867 8.867 8.678 0.189 RESID 162 (D): N 128.130 128.130 128.525 -0.395 RESID 162 (D): HA 4.916 4.916 4.856 0.060 RESID 162 (D): C 176.575 176.575 176.254 0.321 RESID 162 (D): CA 51.740 51.740 52.474 -0.734 RESID 162 (D): CB 41.140 41.140 41.063 0.077 RESID 162 (D): H 8.955 8.955 8.679 0.276 RESID 163 (Q): N 123.480 123.480 123.751 -0.271 RESID 163 (Q): HA 3.853 3.853 4.084 -0.231 RESID 163 (Q): C 177.627 177.627 177.278 0.349 RESID 163 (Q): CA 59.210 59.210 58.748 0.462 RESID 163 (Q): CB 28.920 28.920 28.767 0.153 RESID 163 (Q): H 8.982 8.982 8.801 0.181 RESID 164 (V): N 119.220 119.220 118.644 0.576 RESID 164 (V): HA 3.683 3.683 3.720 -0.037 RESID 164 (V): C 177.519 177.519 177.701 -0.182 RESID 164 (V): CA 65.770 65.770 64.761 1.009 RESID 164 (V): CB 31.930 31.930 31.548 0.382 RESID 164 (V): H 7.974 7.974 7.901 0.073 RESID 165 (N): N 114.430 114.430 116.863 -2.433 RESID 165 (N): HA 4.601 4.601 4.585 0.016 RESID 165 (N): C 172.795 172.795 174.827 -2.032 RESID 165 (N): CA 52.900 52.900 53.817 -0.917 RESID 165 (N): CB 38.830 38.830 39.161 -0.331 RESID 165 (N): H 7.502 7.502 8.192 -0.690 RESID 166 (E): N 116.970 116.970 113.789 3.181 RESID 166 (E): HA 2.014 2.014 2.540 -0.526 RESID 166 (E): C 174.562 174.562 173.410 1.152 RESID 166 (E): CA 56.228 56.228 56.588 -0.360 RESID 166 (E): CB 26.816 26.816 27.074 -0.258 RESID 166 (E): H 7.268 7.268 7.650 -0.382 RESID 167 (L): N 117.360 117.360 116.773 0.587 RESID 167 (L): HA 4.998 4.998 5.033 -0.035 RESID 167 (L): C 175.659 175.659 175.407 0.252 RESID 167 (L): CA 53.670 53.670 53.379 0.291 RESID 167 (L): CB 47.310 47.310 47.020 0.290 RESID 167 (L): H 7.699 7.699 7.607 0.092 RESID 168 (V): N 125.350 125.350 118.484 6.866 RESID 168 (V): HA 4.839 4.839 4.763 0.076 RESID 168 (V): C 174.792 174.792 174.729 0.063 RESID 168 (V): CA 61.130 61.130 60.980 0.150 RESID 168 (V): CB 34.349 34.349 36.175 -1.826 RESID 168 (V): H 9.445 9.445 8.930 0.515 RESID 169 (T): N 123.020 123.020 121.653 1.367 RESID 169 (T): HA 4.869 4.869 5.129 -0.260 RESID 169 (T): C 173.876 173.876 173.620 0.256 RESID 169 (T): CA 61.580 61.580 61.844 -0.264 RESID 169 (T): CB 69.750 69.750 70.385 -0.635 RESID 169 (T): H 8.824 8.824 9.039 -0.215 RESID 170 (I): N 126.700 126.700 126.738 -0.038 RESID 170 (I): HA 4.542 4.542 4.478 0.064 RESID 170 (I): C 175.672 175.672 175.138 0.534 RESID 170 (I): CA 60.330 60.330 60.362 -0.032 RESID 170 (I): CB 39.610 39.610 40.290 -0.680 RESID 170 (I): H 8.911 8.911 8.686 0.225 RESID 171 (S): N 122.780 122.780 118.411 4.369 RESID 171 (S): HA 4.670 4.670 4.808 -0.138 RESID 171 (S): C 174.700 174.700 173.603 1.097 RESID 171 (S): CA 58.280 58.280 58.715 -0.435 RESID 171 (S): CB 64.560 64.560 65.615 -1.054 RESID 171 (S): H 9.242 9.242 9.126 0.116 RESID 172 (W): N 123.970 123.970 120.794 3.176 RESID 172 (W): HA 4.635 4.635 4.813 -0.178 RESID 172 (W): C 172.618 172.618 173.325 -0.707 RESID 172 (W): CA 58.910 58.910 58.013 0.897 RESID 172 (W): CB 31.650 31.650 32.546 -0.896 RESID 172 (W): H 7.929 7.929 7.582 0.347 RESID 173 (V): N 123.660 123.660 123.412 0.248 RESID 173 (V): HA 4.130 4.130 4.025 0.105 RESID 173 (V): C 170.746 170.746 172.996 -2.250 RESID 173 (V): CA 59.100 59.100 59.425 -0.325 RESID 173 (V): CB 35.220 35.220 35.268 -0.048 RESID 173 (V): H 6.764 6.764 7.238 -0.474 RESID 174 (Q): N 126.430 126.430 125.563 0.867 RESID 174 (Q): HA 3.606 3.606 4.010 -0.404 RESID 174 (Q): C 172.955 172.955 174.179 -1.224 RESID 174 (Q): CA 54.050 54.050 54.793 -0.743 RESID 174 (Q): CB 29.760 29.760 28.118 1.642 RESID 174 (Q): H 7.071 7.071 8.148 -1.077 RESID 175 (P): HA 3.861 3.861 4.166 -0.305 RESID 175 (P): C 175.955 175.955 176.004 -0.049 RESID 175 (P): CA 62.750 62.750 64.215 -1.465 RESID 175 (P): CB 32.400 32.400 32.086 0.314 N HA C CA CB H RESID 4 (D): ----- ----- 0.728 1.919 -1.033 ----- RESID 5 (F): -1.455 -0.235 0.815 0.137 -0.353 -1.034 RESID 6 (N): -3.142 -0.095 -0.617 -0.039 0.758 -0.705 RESID 7 (S): -4.266 0.101 1.002 -0.822 -0.376 -0.692 RESID 8 (F): 0.012 -0.126 0.780 0.478 -0.249 -0.084 RESID 9 (Y): 1.161 0.029 -0.640 -0.293 -0.015 -0.719 RESID 10 (Y): -1.848 0.139 2.229 0.553 -0.181 -0.278 RESID 11 (T): -2.094 0.037 ----- -0.501 0.720 0.156 RESID 12 (S): 2.361 -0.768 -0.567 0.583 -0.283 0.204 RESID 13 (L): -0.162 -0.175 2.124 0.900 -0.346 0.047 RESID 14 (L): -0.471 0.201 1.323 0.217 -0.434 -0.838 RESID 15 (Y): 3.117 0.045 -0.676 -0.306 -0.335 -0.298 RESID 16 (L): -0.047 -0.040 -0.116 -0.009 0.304 0.740 RESID 17 (S): -1.427 0.230 -0.809 -0.101 0.178 -0.315 RESID 18 (T): -0.710 0.188 -0.275 -0.450 0.661 -0.358 RESID 19 (L): -0.224 0.149 0.394 -0.251 -0.191 -0.134 RESID 20 (E): 0.746 0.246 -0.587 -0.328 0.034 0.118 RESID 21 (P): ----- 0.052 0.080 0.174 0.215 ----- RESID 22 (S): -2.473 0.051 0.789 -0.349 0.661 -0.096 RESID 23 (T): 4.386 0.424 -0.145 0.479 1.762 0.151 RESID 24 (S): 2.839 0.232 -0.625 -0.407 -0.466 0.243 RESID 25 (I): 5.449 0.562 0.236 -1.286 2.469 -0.653 RESID 26 (T): 4.932 -0.308 0.152 1.934 0.865 0.452 RESID 27 (L): 1.723 -0.040 0.362 1.190 -0.285 0.112 RESID 28 (A): -1.468 0.209 -1.613 0.354 0.011 0.223 RESID 29 (E): 0.230 -0.028 0.539 0.050 0.576 -0.231 RESID 30 (R): 1.031 -0.092 -1.415 1.018 0.887 0.349 RESID 31 (Q): -1.068 -0.121 -0.493 -0.290 0.015 0.216 RESID 32 (Q): -2.201 -0.228 -0.787 -0.281 0.025 0.030 RESID 33 (L): -1.141 0.252 0.904 0.652 0.135 -0.456 RESID 34 (A): -1.083 -0.292 0.769 0.303 0.821 -0.411 RESID 35 (Y): 1.185 -0.022 -1.056 -0.160 0.348 0.103 RESID 36 (D): 0.856 -0.027 1.855 0.357 -0.396 0.568 RESID 37 (L): 2.502 0.131 -0.298 -0.004 0.764 0.498 RESID 38 (S): 1.094 -0.493 -2.590 -2.796 0.802 -0.202 RESID 39 (I): -0.693 -0.195 -1.676 -1.091 -1.336 0.069 RESID 40 (S): -0.410 0.292 -1.521 0.393 -0.249 -0.561 RESID 41 (A): -0.551 -0.133 -0.113 -0.416 0.048 0.025 RESID 42 (L): -2.579 -0.645 0.785 1.470 -0.140 -0.112 RESID 43 (L): -2.507 0.059 -0.770 -1.000 -0.548 -0.007 RESID 44 (G): 1.666 ----- 2.196 1.932 ----- 0.486 RESID 45 (D): 3.397 0.345 -0.083 -1.657 -1.093 0.949 RESID 46 (K): 0.709 0.695 -0.341 0.074 2.055 0.684 RESID 47 (I): 1.655 0.243 -0.624 -0.051 -1.336 -0.898 RESID 48 (Y): -1.636 0.041 -1.685 -2.810 -1.471 0.246 RESID 49 (N): -2.679 0.382 -0.329 -1.325 1.472 -1.386 RESID 50 (F): 13.177 0.975 -1.199 -3.810 1.721 0.914 RESID 51 (G): 3.137 ----- 0.437 1.068 ----- 0.497 RESID 52 (E): -0.628 -0.016 -0.653 0.046 0.328 -0.446 RESID 53 (L): -1.955 -0.033 -0.452 -0.139 0.763 0.137 RESID 54 (L): -2.368 -0.160 0.167 0.335 0.136 0.326 RESID 55 (H): -2.081 0.252 -1.450 -1.652 -1.886 -0.246 RESID 56 (H): 5.429 -0.134 2.138 3.354 0.578 0.320 RESID 57 (P): ----- 0.282 1.538 0.309 0.916 ----- RESID 58 (I): 5.312 0.560 0.761 -1.370 0.646 4.499 RESID 59 (M): 3.657 0.182 0.464 -0.717 0.244 -0.029 RESID 60 (E): 0.079 0.003 -0.483 -1.022 0.570 -0.028 RESID 61 (T): -3.577 0.015 0.007 -0.494 0.524 -0.213 RESID 62 (I): 0.034 0.083 -0.060 -0.476 0.388 -0.247 RESID 63 (V): 1.759 -0.145 -2.016 -0.970 0.573 -0.512 RESID 64 (N): 0.196 0.267 -1.670 -1.792 0.216 0.629 RESID 65 (D): 2.722 0.146 1.587 0.036 1.228 -0.067 RESID 66 (S): ----- 0.444 1.047 1.499 0.883 -1.310 RESID 67 (N): 0.860 0.250 1.425 0.314 0.135 0.503 RESID 68 (Y): 0.912 0.191 0.408 2.270 2.143 0.558 RESID 69 (D): -0.075 0.068 0.727 0.082 -0.325 -0.223 RESID 70 (W): -0.628 -0.312 -1.613 -0.882 -0.852 0.166 RESID 71 (L): 3.380 -0.585 -0.156 0.489 0.103 -0.153 RESID 72 (F): -2.283 -0.185 1.687 0.801 -0.147 -1.694 RESID 73 (Q): 0.279 0.384 1.125 0.328 -0.529 -0.060 RESID 74 (L): -0.500 0.017 -0.221 0.872 0.482 0.573 RESID 75 (L): -1.350 0.250 1.177 0.114 1.334 -0.397 RESID 76 (N): 0.320 0.190 -0.595 0.857 1.046 0.172 RESID 77 (A): -0.428 0.144 0.103 0.723 -1.002 0.287 RESID 78 (L): -1.199 -0.119 -1.304 1.544 0.136 -0.094 RESID 79 (T): 1.271 -0.403 0.936 1.266 -0.103 -0.144 RESID 80 (V): -1.009 0.018 0.704 -0.457 -1.007 0.593 RESID 81 (G): 2.820 ----- -0.451 1.448 ----- -0.104 RESID 82 (D): -2.125 0.248 -0.512 0.033 0.804 0.362 RESID 83 (F): 1.533 -0.269 0.947 1.860 0.967 0.159 RESID 84 (D): -1.192 0.081 0.375 0.263 -0.191 0.985 RESID 85 (K): 2.699 -0.009 -0.463 -0.243 0.014 -0.155 RESID 86 (F): -3.215 -0.212 -0.899 0.681 1.133 -0.523 RESID 87 (D): -1.361 0.114 0.015 0.218 1.272 -0.064 RESID 88 (S): -2.643 -0.045 1.021 -0.111 -0.049 -0.405 RESID 89 (L): -0.164 0.045 2.110 0.103 1.427 0.842 RESID 90 (I): -0.987 0.189 -1.364 -1.766 -0.372 0.066 RESID 91 (K): 0.210 -0.040 0.652 0.340 0.480 -0.522 RESID 92 (V): -2.965 -0.013 0.320 -0.780 -0.076 -0.209 RESID 93 (Q): -2.377 0.013 -0.169 -0.451 0.235 -0.407 RESID 94 (I): -1.802 -0.059 -2.522 1.525 0.311 0.663 RESID 95 (S): -4.255 0.046 -0.999 -1.206 0.199 -0.775 RESID 96 (K): 0.552 0.166 -0.217 -0.559 0.806 -0.455 RESID 97 (I): -0.183 0.047 -0.390 -0.401 -2.291 0.377 RESID 98 (P): ----- 0.056 0.680 0.542 0.207 ----- RESID 99 (I): -2.299 0.497 -0.271 -0.513 0.113 0.705 RESID 100 (L): -1.188 0.336 -0.670 -0.874 1.075 -0.111 RESID 101 (A): 0.356 0.068 1.707 0.572 -0.123 -0.237 RESID 102 (Q): -0.825 -0.023 -0.292 -0.178 -0.570 0.578 RESID 103 (H): 3.290 0.602 1.117 2.404 1.730 -0.152 RESID 104 (E): 0.515 0.075 0.349 1.249 0.298 -0.184 RESID 105 (S): -1.903 -0.078 0.556 1.044 -0.737 0.446 RESID 106 (F): 2.803 -0.019 -0.039 2.227 1.196 0.206 RESID 107 (L): 1.870 -0.025 -0.795 0.090 0.767 0.977 RESID 108 (R): -1.677 0.089 0.063 -0.342 -0.629 -0.134 RESID 109 (Q): -0.681 -0.029 ----- 0.272 0.832 -0.412 RESID 110 (K): 0.259 -0.201 -0.540 2.701 -1.847 0.192 RESID 111 (I): -4.130 0.114 0.811 0.616 -0.676 -0.416 RESID 112 (C): 5.105 0.017 -0.311 1.302 0.042 0.200 RESID 113 (L): -0.810 0.040 -0.503 0.022 0.743 -0.234 RESID 114 (M): -1.215 -0.511 0.422 1.221 0.300 0.250 RESID 115 (T): -1.478 0.051 0.999 -0.851 0.270 0.126 RESID 116 (L): 2.001 -0.259 -0.889 0.674 0.051 0.550 RESID 117 (I): -4.905 0.044 -0.325 -1.238 -1.347 0.424 RESID 118 (E): 0.453 0.203 -0.502 0.209 0.153 -0.585 RESID 119 (T): -3.115 -0.062 -1.443 0.173 0.338 0.074 RESID 120 (V): -3.797 -0.010 0.311 -0.658 0.224 -0.615 RESID 121 (F): -2.196 0.004 0.772 -0.484 0.712 0.112 RESID 122 (V): 1.357 -0.222 0.941 0.095 0.625 0.184 RESID 123 (K): -1.810 -0.006 0.348 0.705 -0.052 -0.353 RESID 124 (N): 1.056 -0.045 -0.088 0.294 -0.527 -0.036 RESID 125 (I): -0.515 0.114 -0.350 -1.049 1.804 0.284 RESID 126 (R): -0.886 0.123 0.001 -0.506 -0.580 0.037 RESID 127 (M): 0.346 0.181 0.372 0.622 -0.035 -0.210 RESID 128 (L): -0.479 -0.051 0.344 0.798 -0.902 0.226 RESID 129 (S): 1.465 0.539 0.265 -1.000 1.407 1.263 RESID 130 (F): -1.756 0.323 1.184 -1.058 -1.313 -0.500 RESID 131 (E): 1.062 0.195 0.035 -0.271 0.062 0.374 RESID 132 (D): 1.385 -0.096 1.581 0.640 -0.180 0.549 RESID 133 (I): 0.150 -0.133 0.842 1.028 -0.355 -0.250 RESID 134 (S): 3.341 -0.146 0.686 -0.118 0.444 0.466 RESID 135 (K): -2.101 0.002 0.252 0.122 0.073 0.281 RESID 136 (A): -2.224 -0.016 -0.547 0.012 -0.191 -0.207 RESID 137 (T): -8.390 0.114 -2.623 -1.490 0.993 -0.312 RESID 138 (H): -4.490 -0.272 -0.098 -1.559 -2.209 -0.446 RESID 139 (L): -0.957 0.075 -0.782 -0.502 2.204 0.018 RESID 140 (P): ----- -0.201 -0.087 0.056 -0.487 ----- RESID 141 (K): 3.382 0.037 -0.050 0.459 -0.226 0.456 RESID 142 (D): -0.205 -0.006 -0.010 -0.221 -1.069 0.292 RESID 143 (N): 0.389 0.328 -0.599 -0.503 0.038 0.222 RESID 144 (V): -1.839 -0.318 0.377 2.018 0.022 -0.798 RESID 145 (E): 3.191 -0.230 -0.332 1.563 0.389 1.198 RESID 146 (H): -1.167 -0.251 0.264 1.603 0.906 0.652 RESID 147 (L): -0.026 -0.205 -0.214 0.339 0.294 -0.097 RESID 148 (V): 1.756 -0.465 -0.081 1.087 -0.191 0.492 RESID 149 (M): -1.800 0.049 1.159 -0.755 -0.538 0.093 RESID 150 (R): 2.032 0.075 -0.271 -0.790 -0.874 -0.035 RESID 151 (A): -0.510 -0.192 -0.332 0.646 -0.089 0.555 RESID 152 (I): 0.669 0.649 3.079 0.048 0.737 0.507 RESID 153 (S): 4.589 0.083 0.527 0.460 -0.212 0.837 RESID 154 (L): 1.588 0.145 -0.244 -0.164 1.947 0.090 RESID 155 (G): 0.259 ----- -0.734 -0.344 ----- 0.379 RESID 156 (L): -1.334 -0.072 -1.358 -0.119 1.113 0.427 RESID 157 (L): 1.625 -0.010 0.024 0.471 1.107 -0.128 RESID 158 (K): -0.212 -0.005 0.081 0.409 1.949 0.162 RESID 159 (G): -1.343 ----- -1.983 0.808 ----- 0.206 RESID 160 (S): -1.819 0.038 -0.757 -0.666 -0.428 0.019 RESID 161 (I): -0.666 0.137 -1.638 0.353 1.486 0.189 RESID 162 (D): -0.395 0.060 0.321 -0.734 0.077 0.276 RESID 163 (Q): -0.271 -0.231 0.349 0.462 0.153 0.181 RESID 164 (V): 0.576 -0.037 -0.182 1.009 0.382 0.073 RESID 165 (N): -2.433 0.016 -2.032 -0.917 -0.331 -0.690 RESID 166 (E): 3.181 -0.526 1.152 -0.360 -0.258 -0.382 RESID 167 (L): 0.587 -0.035 0.252 0.291 0.290 0.092 RESID 168 (V): 6.866 0.076 0.063 0.150 -1.826 0.515 RESID 169 (T): 1.367 -0.260 0.256 -0.264 -0.635 -0.215 RESID 170 (I): -0.038 0.064 0.534 -0.032 -0.680 0.225 RESID 171 (S): 4.369 -0.138 1.097 -0.435 -1.054 0.116 RESID 172 (W): 3.176 -0.178 -0.707 0.897 -0.896 0.347 RESID 173 (V): 0.248 0.105 -2.250 -0.325 -0.048 -0.474 RESID 174 (Q): 0.867 -0.404 -1.224 -0.743 1.642 -1.077 RESID 175 (P): ----- -0.305 -0.049 -1.465 0.314 ----- DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 165 Average Difference: -0.081 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 177 Average Difference: -0.027 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 170 Average Difference: 0.014 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 173 Average Difference: -0.072 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 168 Average Difference: -0.169 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 166 Average Difference: -0.049 +/- 0.595 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 3.930 0.210 RESID 2 (K): CA 56.090 56.090 56.779 -0.688 RESID 2 (K): CB 32.930 32.930 31.650 1.280 RESID 4 (D): C 176.140 176.140 176.208 -0.068 RESID 4 (D): CA 55.530 55.530 53.560 1.970 RESID 4 (D): CB 41.980 41.980 40.694 1.286 RESID 5 (F): N 122.270 122.270 124.829 -2.559 RESID 5 (F): HA 4.179 4.179 4.488 -0.309 RESID 5 (F): C 177.706 177.706 177.166 0.540 RESID 5 (F): CA 61.880 61.880 60.950 0.930 RESID 5 (F): CB 38.900 38.900 38.863 0.037 RESID 5 (F): H 7.853 7.853 8.162 -0.309 RESID 6 (N): N 114.920 114.920 117.969 -3.049 RESID 6 (N): HA 4.401 4.401 4.477 -0.076 RESID 6 (N): C 176.990 176.990 177.567 -0.577 RESID 6 (N): CA 56.470 56.470 56.653 -0.183 RESID 6 (N): CB 39.223 39.223 38.228 0.995 RESID 6 (N): H 8.051 8.051 8.423 -0.372 RESID 7 (S): N 112.970 112.970 117.134 -4.164 RESID 7 (S): HA 4.435 4.435 4.308 0.127 RESID 7 (S): C 177.780 177.780 176.581 1.199 RESID 7 (S): CA 61.440 61.440 62.223 -0.783 RESID 7 (S): CB 62.770 62.770 63.013 -0.243 RESID 7 (S): H 8.041 8.041 8.603 -0.562 RESID 8 (F): N 123.560 123.560 123.787 -0.227 RESID 8 (F): HA 4.067 4.067 4.196 -0.129 RESID 8 (F): C 177.959 177.959 177.011 0.948 RESID 8 (F): CA 62.110 62.110 61.651 0.459 RESID 8 (F): CB 38.966 38.966 39.099 -0.133 RESID 8 (F): H 8.364 8.364 7.630 0.734 RESID 9 (Y): N 122.550 122.550 121.056 1.494 RESID 9 (Y): HA 4.000 4.000 4.027 -0.027 RESID 9 (Y): C 176.360 176.360 177.170 -0.810 RESID 9 (Y): CA 62.010 62.010 62.137 -0.127 RESID 9 (Y): CB 38.200 38.200 38.370 -0.170 RESID 9 (Y): H 8.230 8.230 9.097 -0.867 RESID 10 (Y): N 115.490 115.490 118.490 -3.000 RESID 10 (Y): HA 4.106 4.106 3.878 0.228 RESID 10 (Y): C 180.280 180.280 177.452 2.828 RESID 10 (Y): CA 62.520 62.520 61.788 0.732 RESID 10 (Y): CB 37.930 37.930 38.530 -0.600 RESID 10 (Y): H 7.958 7.958 8.376 -0.418 RESID 11 (T): N 115.140 115.140 116.423 -1.283 RESID 11 (T): HA 3.934 3.934 3.633 0.301 RESID 11 (T): CA 66.560 66.560 67.245 -0.685 RESID 11 (T): CB 68.750 68.750 68.114 0.636 RESID 11 (T): H 8.806 8.806 8.534 0.272 RESID 12 (S): N 120.384 120.384 117.332 3.052 RESID 12 (S): HA 3.346 3.346 4.164 -0.818 RESID 12 (S): C 175.891 175.891 175.610 0.281 RESID 12 (S): CA 62.740 62.740 61.480 1.260 RESID 12 (S): CB 62.580 62.580 63.342 -0.762 RESID 12 (S): H 8.151 8.151 8.315 -0.164 RESID 13 (L): N 121.640 121.640 119.690 1.950 RESID 13 (L): HA 3.801 3.801 4.460 -0.659 RESID 13 (L): C 180.374 180.374 178.092 2.282 RESID 13 (L): CA 58.350 58.350 56.962 1.388 RESID 13 (L): CB 41.410 41.410 42.272 -0.862 RESID 13 (L): H 7.893 7.893 7.259 0.634 RESID 14 (L): N 120.470 120.470 122.110 -1.640 RESID 14 (L): HA 4.161 4.161 3.776 0.385 RESID 14 (L): C 179.880 179.880 178.567 1.313 RESID 14 (L): CA 58.000 58.000 57.730 0.270 RESID 14 (L): CB 41.550 41.550 39.944 1.606 RESID 14 (L): H 7.528 7.528 8.339 -0.811 RESID 15 (Y): N 122.257 122.257 120.022 2.235 RESID 15 (Y): HA 4.265 4.265 4.168 0.097 RESID 15 (Y): C 177.033 177.033 177.642 -0.609 RESID 15 (Y): CA 60.730 60.730 61.027 -0.297 RESID 15 (Y): CB 38.100 38.100 37.998 0.101 RESID 15 (Y): H 8.135 8.135 8.330 -0.195 RESID 16 (L): N 118.440 118.440 116.756 1.684 RESID 16 (L): HA 3.805 3.805 3.697 0.108 RESID 16 (L): C 179.055 179.055 177.801 1.254 RESID 16 (L): CA 57.213 57.213 56.956 0.257 RESID 16 (L): CB 42.065 42.065 41.544 0.521 RESID 16 (L): H 8.452 8.452 7.493 0.959 RESID 17 (S): N 114.450 114.450 111.637 2.813 RESID 17 (S): HA 4.430 4.430 4.258 0.172 RESID 17 (S): C 175.197 175.197 175.743 -0.546 RESID 17 (S): CA 61.040 61.040 60.215 0.825 RESID 17 (S): CB 63.460 63.460 63.923 -0.463 RESID 17 (S): H 7.848 7.848 7.875 -0.027 RESID 18 (T): N 110.850 110.850 111.990 -1.140 RESID 18 (T): HA 4.452 4.452 4.249 0.203 RESID 18 (T): C 174.439 174.439 175.242 -0.803 RESID 18 (T): CA 61.421 61.421 62.592 -1.171 RESID 18 (T): CB 69.940 69.940 69.695 0.245 RESID 18 (T): H 7.505 7.505 7.224 0.281 RESID 19 (L): N 123.180 123.180 123.705 -0.525 RESID 19 (L): HA 4.160 4.160 3.957 0.203 RESID 19 (L): C 176.926 176.926 175.232 1.694 RESID 19 (L): CA 55.290 55.290 56.166 -0.876 RESID 19 (L): CB 42.448 42.448 42.566 -0.118 RESID 19 (L): H 7.095 7.095 7.580 -0.485 RESID 20 (E): N 125.330 125.330 121.469 3.861 RESID 20 (E): HA 4.608 4.608 4.730 -0.122 RESID 20 (E): C 175.915 175.915 175.068 0.847 RESID 20 (E): CA 54.773 54.773 53.411 1.361 RESID 20 (E): CB 29.590 29.590 31.883 -2.293 RESID 20 (E): H 8.535 8.535 8.299 0.236 RESID 21 (P): HA 4.333 4.333 4.327 0.006 RESID 21 (P): C 177.196 177.196 176.883 0.313 RESID 21 (P): CA 64.780 64.780 64.844 -0.064 RESID 21 (P): CB 31.850 31.850 31.697 0.153 RESID 22 (S): N 111.220 111.220 113.197 -1.977 RESID 22 (S): HA 4.398 4.398 4.290 0.108 RESID 22 (S): C 175.056 175.056 175.660 -0.604 RESID 22 (S): CA 58.530 58.530 60.166 -1.636 RESID 22 (S): CB 63.500 63.500 63.303 0.197 RESID 22 (S): H 7.967 7.967 8.370 -0.403 RESID 23 (T): N 117.440 117.440 109.984 7.456 RESID 23 (T): HA 4.279 4.279 4.544 -0.265 RESID 23 (T): C 174.573 174.573 174.928 -0.355 RESID 23 (T): CA 62.920 62.920 61.831 1.089 RESID 23 (T): CB 69.260 69.260 70.878 -1.618 RESID 23 (T): H 7.936 7.936 7.793 0.143 RESID 24 (S): N 119.820 119.820 120.349 -0.529 RESID 24 (S): HA 4.485 4.485 4.011 0.474 RESID 24 (S): C 174.082 174.082 173.680 0.402 RESID 24 (S): CA 58.600 58.600 59.963 -1.363 RESID 24 (S): CB 63.430 63.430 62.764 0.666 RESID 24 (S): H 8.438 8.438 8.173 0.265 RESID 25 (I): N 123.140 123.140 116.767 6.373 RESID 25 (I): HA 4.479 4.479 4.561 -0.082 RESID 25 (I): C 176.472 176.472 175.620 0.852 RESID 25 (I): CA 61.010 61.010 59.751 1.259 RESID 25 (I): CB 39.460 39.460 40.493 -1.033 RESID 25 (I): H 7.870 7.870 8.138 -0.268 RESID 26 (T): N 118.120 118.120 113.315 4.805 RESID 26 (T): HA 4.394 4.394 4.622 -0.228 RESID 26 (T): C 175.540 175.540 175.387 0.153 RESID 26 (T): CA 61.890 61.890 60.442 1.448 RESID 26 (T): CB 71.320 71.320 70.024 1.296 RESID 26 (T): H 8.649 8.649 8.179 0.470 RESID 27 (L): N 123.130 123.130 121.410 1.720 RESID 27 (L): HA 4.089 4.089 4.113 -0.024 RESID 27 (L): C 178.653 178.653 178.404 0.249 RESID 27 (L): CA 58.760 58.760 57.592 1.168 RESID 27 (L): CB 41.180 41.180 41.438 -0.258 RESID 27 (L): H 8.766 8.766 8.622 0.144 RESID 28 (A): N 119.510 119.510 121.225 -1.715 RESID 28 (A): HA 4.263 4.263 4.072 0.191 RESID 28 (A): C 178.218 178.218 179.874 -1.656 RESID 28 (A): CA 55.320 55.320 54.938 0.382 RESID 28 (A): CB 18.120 18.120 18.123 -0.003 RESID 28 (A): H 8.546 8.546 8.355 0.191 RESID 29 (E): N 118.210 118.210 117.942 0.268 RESID 29 (E): HA 4.081 4.081 4.113 -0.032 RESID 29 (E): C 179.929 179.929 179.371 0.558 RESID 29 (E): CA 59.300 59.300 59.159 0.141 RESID 29 (E): CB 30.076 30.076 29.468 0.608 RESID 29 (E): H 7.719 7.719 8.029 -0.310 RESID 30 (R): N 121.350 121.350 120.578 0.772 RESID 30 (R): HA 3.959 3.959 3.998 -0.039 RESID 30 (R): C 177.538 177.538 178.873 -1.335 RESID 30 (R): CA 60.645 60.645 59.834 0.811 RESID 30 (R): CB 31.000 31.000 30.084 0.916 RESID 30 (R): H 8.410 8.410 8.283 0.127 RESID 31 (Q): N 117.670 117.670 118.980 -1.310 RESID 31 (Q): HA 3.952 3.952 4.004 -0.052 RESID 31 (Q): C 178.220 178.220 178.930 -0.710 RESID 31 (Q): CA 58.955 58.955 59.196 -0.241 RESID 31 (Q): CB 28.630 28.630 28.608 0.022 RESID 31 (Q): H 8.742 8.742 8.492 0.250 RESID 32 (Q): N 117.910 117.910 118.723 -0.813 RESID 32 (Q): HA 3.987 3.987 4.149 -0.162 RESID 32 (Q): C 177.712 177.712 178.675 -0.963 RESID 32 (Q): CA 58.330 58.330 58.637 -0.307 RESID 32 (Q): CB 28.320 28.320 28.467 -0.147 RESID 32 (Q): H 7.732 7.732 7.981 -0.249 RESID 33 (L): N 119.680 119.680 121.410 -1.730 RESID 33 (L): HA 4.404 4.404 4.068 0.336 RESID 33 (L): C 178.876 178.876 178.029 0.847 RESID 33 (L): CA 58.050 58.050 57.572 0.478 RESID 33 (L): CB 41.800 41.800 41.502 0.298 RESID 33 (L): H 7.846 7.846 8.525 -0.679 RESID 34 (A): N 121.660 121.660 121.810 -0.150 RESID 34 (A): HA 3.741 3.741 3.983 -0.242 RESID 34 (A): C 180.025 180.025 179.174 0.851 RESID 34 (A): CA 55.670 55.670 55.286 0.384 RESID 34 (A): CB 18.940 18.940 18.114 0.826 RESID 34 (A): H 8.308 8.308 8.618 -0.310 RESID 35 (Y): N 120.860 120.860 119.913 0.947 RESID 35 (Y): HA 3.758 3.758 3.767 -0.009 RESID 35 (Y): C 176.384 176.384 177.334 -0.950 RESID 35 (Y): CA 62.020 62.020 61.826 0.194 RESID 35 (Y): CB 38.460 38.460 38.093 0.367 RESID 35 (Y): H 8.457 8.457 8.514 -0.057 RESID 36 (D): N 120.570 120.570 119.653 0.917 RESID 36 (D): HA 4.235 4.235 4.082 0.153 RESID 36 (D): C 180.544 180.544 178.534 2.010 RESID 36 (D): CA 57.940 57.940 57.625 0.315 RESID 36 (D): CB 40.470 40.470 40.866 -0.396 RESID 36 (D): H 9.072 9.072 8.443 0.629 RESID 37 (L): N 123.000 123.000 120.946 2.054 RESID 37 (L): HA 4.146 4.146 4.054 0.092 RESID 37 (L): C 178.743 178.743 178.397 0.346 RESID 37 (L): CA 58.614 58.614 58.627 -0.014 RESID 37 (L): CB 42.810 42.810 41.989 0.821 RESID 37 (L): H 9.068 9.068 8.463 0.606 RESID 38 (S): N 116.650 116.650 115.662 0.988 RESID 38 (S): HA 3.680 3.680 4.183 -0.503 RESID 38 (S): C 174.113 174.113 176.861 -2.748 RESID 38 (S): CA 59.430 59.430 62.493 -3.063 RESID 38 (S): CB 63.559 63.559 62.773 0.786 RESID 38 (S): H 7.824 7.824 8.111 -0.287 RESID 39 (I): N 121.198 121.198 121.882 -0.684 RESID 39 (I): HA 3.405 3.405 3.503 -0.098 RESID 39 (I): C 176.113 176.113 177.728 -1.615 RESID 39 (I): CA 62.360 62.360 63.460 -1.100 RESID 39 (I): CB 35.348 35.348 36.559 -1.211 RESID 39 (I): H 8.313 8.313 8.272 0.041 RESID 40 (S): N 115.537 115.537 115.928 -0.391 RESID 40 (S): HA 4.534 4.534 4.026 0.508 RESID 40 (S): C 174.881 174.881 176.265 -1.384 RESID 40 (S): CA 62.520 62.520 62.210 0.310 RESID 40 (S): CB 62.670 62.670 62.835 -0.165 RESID 40 (S): H 7.961 7.961 8.453 -0.492 RESID 41 (A): N 123.360 123.360 123.457 -0.097 RESID 41 (A): HA 3.592 3.592 3.869 -0.277 RESID 41 (A): C 178.822 178.822 179.929 -1.107 RESID 41 (A): CA 54.122 54.122 54.601 -0.479 RESID 41 (A): CB 18.390 18.390 18.516 -0.126 RESID 41 (A): H 7.878 7.878 7.864 0.014 RESID 42 (L): N 115.790 115.790 119.975 -4.185 RESID 42 (L): HA 3.576 3.576 4.068 -0.492 RESID 42 (L): C 179.683 179.683 178.582 1.101 RESID 42 (L): CA 58.731 58.731 57.576 1.155 RESID 42 (L): CB 42.210 42.210 42.119 0.091 RESID 42 (L): H 7.737 7.737 8.148 -0.411 RESID 43 (L): N 113.670 113.670 114.653 -0.983 RESID 43 (L): HA 4.007 4.007 4.107 -0.100 RESID 43 (L): C 177.279 177.279 176.817 0.462 RESID 43 (L): CA 54.930 54.930 54.815 0.115 RESID 43 (L): CB 40.820 40.820 41.150 -0.330 RESID 43 (L): H 7.798 7.798 7.617 0.181 RESID 44 (G): N 108.270 108.270 106.817 1.453 RESID 44 (G): C 177.020 177.020 174.903 2.117 RESID 44 (G): CA 46.890 46.890 45.319 1.571 RESID 44 (G): H 7.984 7.984 7.167 0.817 RESID 45 (D): N 128.400 128.400 126.796 1.604 RESID 45 (D): HA 4.559 4.559 4.574 -0.015 RESID 45 (D): C 177.183 177.183 177.774 -0.591 RESID 45 (D): CA 55.450 55.450 57.090 -1.640 RESID 45 (D): CB 39.790 39.790 41.319 -1.529 RESID 45 (D): H 9.073 9.073 8.651 0.422 RESID 46 (K): N 117.230 117.230 117.163 0.067 RESID 46 (K): HA 4.945 4.945 4.392 0.553 RESID 46 (K): C 176.544 176.544 177.418 -0.874 RESID 46 (K): CA 55.610 55.610 56.332 -0.722 RESID 46 (K): CB 33.960 33.960 32.662 1.298 RESID 46 (K): H 8.987 8.987 8.441 0.546 RESID 47 (I): N 121.540 121.540 120.006 1.534 RESID 47 (I): HA 4.097 4.097 3.737 0.360 RESID 47 (I): C 174.082 174.082 175.353 -1.271 RESID 47 (I): CA 61.080 61.080 60.971 0.109 RESID 47 (I): CB 37.008 37.008 37.734 -0.726 RESID 47 (I): H 6.840 6.840 7.597 -0.757 RESID 48 (Y): N 123.820 123.820 117.965 5.855 RESID 48 (Y): HA 4.309 4.309 4.147 0.162 RESID 48 (Y): C 173.249 173.249 174.451 -1.202 RESID 48 (Y): CA 57.350 57.350 57.412 -0.062 RESID 48 (Y): CB 39.230 39.230 39.603 -0.373 RESID 48 (Y): H 8.511 8.511 7.540 0.971 RESID 49 (N): N 116.100 116.100 120.065 -3.965 RESID 49 (N): HA 4.451 4.451 4.431 0.020 RESID 49 (N): C 175.429 175.429 175.139 0.290 RESID 49 (N): CA 53.077 53.077 51.780 1.297 RESID 49 (N): CB 39.916 39.916 35.851 4.065 RESID 49 (N): H 6.906 6.906 7.532 -0.626 RESID 50 (F): N 124.360 124.360 119.648 4.712 RESID 50 (F): HA 5.011 5.011 4.152 0.859 RESID 50 (F): C 176.190 176.190 177.558 -1.368 RESID 50 (F): CA 55.863 55.863 61.266 -5.403 RESID 50 (F): CB 38.482 38.482 38.422 0.060 RESID 50 (F): H 8.980 8.980 8.004 0.976 RESID 51 (G): N 109.740 109.740 107.085 2.655 RESID 51 (G): C 175.758 175.758 175.518 0.240 RESID 51 (G): CA 48.300 48.300 46.700 1.600 RESID 51 (G): H 8.658 8.658 8.488 0.170 RESID 52 (E): N 120.700 120.700 121.625 -0.925 RESID 52 (E): HA 4.082 4.082 4.136 -0.054 RESID 52 (E): C 178.240 178.240 179.172 -0.932 RESID 52 (E): CA 59.210 59.210 58.689 0.521 RESID 52 (E): CB 29.739 29.739 29.636 0.103 RESID 52 (E): H 8.321 8.321 7.888 0.433 RESID 53 (L): N 119.400 119.400 122.388 -2.988 RESID 53 (L): HA 4.158 4.158 4.199 -0.041 RESID 53 (L): C 178.344 178.344 179.101 -0.757 RESID 53 (L): CA 57.790 57.790 57.889 -0.099 RESID 53 (L): CB 42.840 42.840 42.078 0.762 RESID 53 (L): H 7.694 7.694 7.695 -0.001 RESID 54 (L): N 114.230 114.230 116.156 -1.926 RESID 54 (L): HA 3.923 3.923 4.227 -0.304 RESID 54 (L): C 178.643 178.643 177.042 1.601 RESID 54 (L): CA 57.730 57.730 56.737 0.993 RESID 54 (L): CB 41.850 41.850 41.912 -0.062 RESID 54 (L): H 8.369 8.369 8.370 -0.001 RESID 55 (H): N 113.420 113.420 115.544 -2.124 RESID 55 (H): HA 4.707 4.707 4.755 -0.048 RESID 55 (H): C 173.981 173.981 174.736 -0.755 RESID 55 (H): CA 55.520 55.520 55.626 -0.106 RESID 55 (H): CB 29.280 29.280 31.648 -2.368 RESID 55 (H): H 7.569 7.569 7.635 -0.066 RESID 56 (H): N 126.050 126.050 122.961 3.089 RESID 56 (H): HA 4.481 4.481 4.731 -0.250 RESID 56 (H): C 176.705 176.705 174.497 2.208 RESID 56 (H): CA 57.350 57.350 54.600 2.750 RESID 56 (H): CB 31.720 31.720 31.150 0.570 RESID 56 (H): H 8.068 8.068 8.012 0.056 RESID 57 (P): HA 4.377 4.377 4.130 0.247 RESID 57 (P): C 179.790 179.790 178.484 1.306 RESID 57 (P): CA 65.440 65.440 65.510 -0.070 RESID 57 (P): CB 32.430 32.430 31.690 0.740 RESID 58 (I): N 124.900 124.900 118.679 6.221 RESID 58 (I): HA 4.270 4.270 3.698 0.572 RESID 58 (I): C 177.782 177.782 177.256 0.526 RESID 58 (I): CA 62.530 62.530 63.718 -1.188 RESID 58 (I): CB 38.270 38.270 37.428 0.842 RESID 58 (I): H 11.871 11.871 7.635 4.236 RESID 59 (M): N 120.230 120.230 117.538 2.692 RESID 59 (M): HA 4.431 4.431 4.132 0.299 RESID 59 (M): C 178.757 178.757 177.946 0.811 RESID 59 (M): CA 55.720 55.720 56.471 -0.751 RESID 59 (M): CB 30.980 30.980 30.895 0.085 RESID 59 (M): H 8.152 8.152 8.219 -0.067 RESID 60 (E): N 119.080 119.080 118.307 0.773 RESID 60 (E): HA 4.008 4.008 3.873 0.135 RESID 60 (E): C 178.242 178.242 178.481 -0.239 RESID 60 (E): CA 58.520 58.520 59.288 -0.768 RESID 60 (E): CB 29.547 29.547 28.571 0.976 RESID 60 (E): H 7.889 7.889 8.217 -0.328 RESID 61 (T): N 106.740 106.740 111.702 -4.962 RESID 61 (T): HA 4.120 4.120 4.085 0.035 RESID 61 (T): C 176.056 176.056 175.620 0.436 RESID 61 (T): CA 64.520 64.520 64.863 -0.343 RESID 61 (T): CB 69.420 69.420 69.095 0.325 RESID 61 (T): H 7.558 7.558 7.636 -0.078 RESID 62 (I): N 113.140 113.140 115.575 -2.435 RESID 62 (I): HA 4.587 4.587 4.551 0.036 RESID 62 (I): C 176.843 176.843 177.380 -0.537 RESID 62 (I): CA 61.790 61.790 61.986 -0.196 RESID 62 (I): CB 40.370 40.370 39.780 0.590 RESID 62 (I): H 7.235 7.235 7.739 -0.504 RESID 63 (V): N 122.110 122.110 116.832 5.278 RESID 63 (V): HA 3.346 3.346 3.551 -0.205 RESID 63 (V): C 175.165 175.165 175.851 -0.686 RESID 63 (V): CA 64.440 64.440 64.887 -0.447 RESID 63 (V): CB 31.199 31.199 30.774 0.425 RESID 63 (V): H 7.436 7.436 7.917 -0.481 RESID 64 (N): N 116.810 116.810 116.294 0.516 RESID 64 (N): HA 4.781 4.781 4.770 0.011 RESID 64 (N): C 174.101 174.101 174.053 0.048 RESID 64 (N): CA 52.900 52.900 53.102 -0.202 RESID 64 (N): CB 38.779 38.779 39.256 -0.477 RESID 64 (N): H 8.352 8.352 7.730 0.622 RESID 65 (D): N 120.930 120.930 120.095 0.835 RESID 65 (D): HA 4.880 4.880 4.890 -0.010 RESID 65 (D): C 177.534 177.534 176.462 1.072 RESID 65 (D): CA 53.170 53.170 52.690 0.480 RESID 65 (D): CB 43.100 43.100 42.854 0.246 RESID 65 (D): H 7.453 7.453 7.573 -0.120 RESID 66 (S): HA 4.356 4.356 4.098 0.258 RESID 66 (S): C 176.310 176.310 175.541 0.769 RESID 66 (S): CA 61.350 61.350 60.997 0.353 RESID 66 (S): CB 63.120 63.120 63.217 -0.097 RESID 66 (S): H 7.010 7.010 8.869 -1.859 RESID 67 (N): N 120.050 120.050 118.389 1.661 RESID 67 (N): HA 4.605 4.605 4.459 0.146 RESID 67 (N): C 176.107 176.107 175.901 0.206 RESID 67 (N): CA 55.570 55.570 55.515 0.055 RESID 67 (N): CB 38.600 38.600 38.806 -0.206 RESID 67 (N): H 9.014 9.014 8.496 0.518 RESID 68 (Y): N 114.840 114.840 114.559 0.281 RESID 68 (Y): HA 4.519 4.519 4.149 0.370 RESID 68 (Y): C 175.709 175.709 176.013 -0.304 RESID 68 (Y): CA 57.610 57.610 56.523 1.087 RESID 68 (Y): CB 39.750 39.750 39.211 0.539 RESID 68 (Y): H 8.276 8.276 8.133 0.143 RESID 69 (D): N 122.810 122.810 122.834 -0.024 RESID 69 (D): HA 4.452 4.452 4.415 0.037 RESID 69 (D): C 178.371 178.371 177.571 0.800 RESID 69 (D): CA 58.630 58.630 58.565 0.065 RESID 69 (D): CB 40.630 40.630 40.988 -0.358 RESID 69 (D): H 7.806 7.806 8.105 -0.299 RESID 70 (W): N 117.270 117.270 117.304 -0.034 RESID 70 (W): HA 4.164 4.164 4.541 -0.377 RESID 70 (W): C 176.090 176.090 177.500 -1.410 RESID 70 (W): CA 58.530 58.530 59.015 -0.485 RESID 70 (W): CB 27.550 27.550 28.516 -0.966 RESID 70 (W): H 8.172 8.172 7.780 0.392 RESID 71 (L): N 125.263 125.263 121.869 3.394 RESID 71 (L): HA 3.240 3.240 3.857 -0.617 RESID 71 (L): C 178.306 178.306 178.430 -0.124 RESID 71 (L): CA 57.610 57.610 57.019 0.591 RESID 71 (L): CB 41.190 41.190 41.213 -0.023 RESID 71 (L): H 6.251 6.251 6.721 -0.470 RESID 72 (F): N 117.630 117.630 119.994 -2.364 RESID 72 (F): HA 3.813 3.813 3.943 -0.130 RESID 72 (F): C 178.797 178.797 177.364 1.433 RESID 72 (F): CA 62.571 62.571 61.216 1.355 RESID 72 (F): CB 38.810 38.810 38.710 0.100 RESID 72 (F): H 6.996 6.996 8.420 -1.424 RESID 73 (Q): N 117.950 117.950 117.378 0.572 RESID 73 (Q): HA 4.066 4.066 3.593 0.473 RESID 73 (Q): C 179.341 179.341 178.214 1.127 RESID 73 (Q): CA 59.090 59.090 58.812 0.278 RESID 73 (Q): CB 28.250 28.250 28.600 -0.350 RESID 73 (Q): H 8.415 8.415 8.438 -0.023 RESID 74 (L): N 122.275 122.275 122.437 -0.162 RESID 74 (L): HA 4.070 4.070 4.073 -0.003 RESID 74 (L): C 177.889 177.889 178.352 -0.463 RESID 74 (L): CA 58.570 58.570 57.677 0.893 RESID 74 (L): CB 42.180 42.180 41.548 0.632 RESID 74 (L): H 8.365 8.365 7.561 0.804 RESID 75 (L): N 118.123 118.123 119.284 -1.161 RESID 75 (L): HA 3.727 3.727 3.566 0.161 RESID 75 (L): C 180.172 180.172 178.901 1.271 RESID 75 (L): CA 58.453 58.453 58.409 0.044 RESID 75 (L): CB 42.340 42.340 41.144 1.196 RESID 75 (L): H 8.210 8.210 8.686 -0.476 RESID 76 (N): N 117.960 117.960 118.043 -0.083 RESID 76 (N): HA 4.375 4.375 4.279 0.096 RESID 76 (N): C 176.582 176.582 177.062 -0.480 RESID 76 (N): CA 56.960 56.960 56.249 0.711 RESID 76 (N): CB 38.950 38.950 37.847 1.103 RESID 76 (N): H 8.363 8.363 8.343 0.020 RESID 77 (A): N 121.740 121.740 122.367 -0.627 RESID 77 (A): HA 4.167 4.167 4.030 0.137 RESID 77 (A): C 179.988 179.988 179.981 0.007 RESID 77 (A): CA 55.560 55.560 54.961 0.599 RESID 77 (A): CB 17.330 17.330 18.334 -1.004 RESID 77 (A): H 8.385 8.385 8.171 0.214 RESID 78 (L): N 116.550 116.550 117.030 -0.480 RESID 78 (L): HA 3.653 3.653 3.883 -0.230 RESID 78 (L): C 177.576 177.576 179.265 -1.689 RESID 78 (L): CA 58.984 58.984 57.588 1.396 RESID 78 (L): CB 42.010 42.010 41.687 0.323 RESID 78 (L): H 7.965 7.965 8.270 -0.305 RESID 79 (T): N 113.220 113.220 113.757 -0.537 RESID 79 (T): HA 3.807 3.807 4.242 -0.435 RESID 79 (T): C 176.163 176.163 176.172 -0.009 RESID 79 (T): CA 66.980 66.980 65.917 1.063 RESID 79 (T): CB 69.240 69.240 69.462 -0.222 RESID 79 (T): H 7.565 7.565 7.668 -0.103 RESID 80 (V): N 110.800 110.800 113.630 -2.830 RESID 80 (V): HA 4.509 4.509 4.145 0.364 RESID 80 (V): C 176.751 176.751 176.696 0.055 RESID 80 (V): CA 60.890 60.890 62.565 -1.675 RESID 80 (V): CB 32.005 32.005 31.995 0.010 RESID 80 (V): H 7.792 7.792 7.883 -0.091 RESID 81 (G): N 112.910 112.910 109.716 3.194 RESID 81 (G): C 173.874 173.874 173.965 -0.091 RESID 81 (G): CA 47.280 47.280 45.767 1.513 RESID 81 (G): H 7.506 7.506 7.618 -0.112 RESID 82 (D): N 119.112 119.112 120.697 -1.585 RESID 82 (D): HA 4.840 4.840 4.684 0.156 RESID 82 (D): C 175.706 175.706 176.127 -0.421 RESID 82 (D): CA 51.920 51.920 51.724 0.196 RESID 82 (D): CB 39.950 39.950 40.109 -0.159 RESID 82 (D): H 8.254 8.254 7.901 0.353 RESID 83 (F): N 123.870 123.870 124.041 -0.171 RESID 83 (F): HA 3.828 3.828 4.118 -0.290 RESID 83 (F): C 177.950 177.950 176.840 1.110 RESID 83 (F): CA 62.570 62.570 60.324 2.246 RESID 83 (F): CB 39.120 39.120 38.122 0.998 RESID 83 (F): H 8.025 8.025 7.853 0.172 RESID 84 (D): N 119.583 119.583 120.642 -1.059 RESID 84 (D): HA 4.522 4.522 4.372 0.150 RESID 84 (D): C 179.005 179.005 178.465 0.540 RESID 84 (D): CA 57.660 57.660 57.401 0.259 RESID 84 (D): CB 40.560 40.560 40.692 -0.132 RESID 84 (D): H 8.464 8.464 7.602 0.862 RESID 85 (K): N 122.200 122.200 119.522 2.678 RESID 85 (K): HA 4.092 4.092 4.089 0.003 RESID 85 (K): C 178.580 178.580 179.147 -0.567 RESID 85 (K): CA 58.250 58.250 58.281 -0.031 RESID 85 (K): CB 32.310 32.310 32.111 0.199 RESID 85 (K): H 8.009 8.009 8.283 -0.274 RESID 86 (F): N 118.590 118.590 121.902 -3.312 RESID 86 (F): HA 3.836 3.836 4.064 -0.228 RESID 86 (F): C 175.649 175.649 176.669 -1.020 RESID 86 (F): CA 62.410 62.410 61.578 0.832 RESID 86 (F): CB 40.080 40.080 39.033 1.047 RESID 86 (F): H 8.331 8.331 8.682 -0.351 RESID 87 (D): N 117.790 117.790 119.265 -1.475 RESID 87 (D): HA 4.198 4.198 4.062 0.136 RESID 87 (D): C 178.542 178.542 178.567 -0.025 RESID 87 (D): CA 57.840 57.840 57.655 0.185 RESID 87 (D): CB 41.890 41.890 40.644 1.246 RESID 87 (D): H 8.560 8.560 8.666 -0.106 RESID 88 (S): N 112.940 112.940 115.502 -2.562 RESID 88 (S): HA 4.153 4.153 4.243 -0.090 RESID 88 (S): C 176.823 176.823 175.854 0.969 RESID 88 (S): CA 61.590 61.590 61.878 -0.288 RESID 88 (S): CB 63.085 63.085 63.203 -0.118 RESID 88 (S): H 7.757 7.757 8.096 -0.339 RESID 89 (L): N 121.710 121.710 121.197 0.513 RESID 89 (L): HA 4.168 4.168 4.242 -0.074 RESID 89 (L): C 180.006 180.006 178.005 2.001 RESID 89 (L): CA 57.830 57.830 57.470 0.360 RESID 89 (L): CB 43.380 43.380 42.266 1.114 RESID 89 (L): H 8.173 8.173 7.450 0.723 RESID 90 (I): N 119.830 119.830 121.213 -1.383 RESID 90 (I): HA 3.545 3.545 3.393 0.152 RESID 90 (I): C 177.083 177.083 178.375 -1.292 RESID 90 (I): CA 62.910 62.910 64.854 -1.944 RESID 90 (I): CB 36.080 36.080 36.458 -0.378 RESID 90 (I): H 8.424 8.424 8.451 -0.027 RESID 91 (K): N 117.980 117.980 117.735 0.245 RESID 91 (K): HA 3.901 3.901 3.957 -0.056 RESID 91 (K): C 178.803 178.803 178.032 0.771 RESID 91 (K): CA 59.510 59.510 59.142 0.368 RESID 91 (K): CB 32.760 32.760 32.312 0.448 RESID 91 (K): H 7.569 7.569 8.149 -0.580 RESID 92 (V): N 115.450 115.450 116.611 -1.161 RESID 92 (V): HA 3.928 3.928 4.049 -0.121 RESID 92 (V): C 177.767 177.767 176.623 1.144 RESID 92 (V): CA 64.550 64.550 63.956 0.594 RESID 92 (V): CB 32.790 32.790 33.400 -0.610 RESID 92 (V): H 7.432 7.432 7.674 -0.242 RESID 93 (Q): N 117.250 117.250 120.506 -3.256 RESID 93 (Q): HA 3.997 3.997 3.991 0.006 RESID 93 (Q): C 178.756 178.756 178.396 0.360 RESID 93 (Q): CA 57.560 57.560 58.930 -1.370 RESID 93 (Q): CB 28.670 28.670 28.772 -0.102 RESID 93 (Q): H 8.127 8.127 8.553 -0.426 RESID 94 (I): N 118.013 118.013 121.146 -3.133 RESID 94 (I): HA 3.640 3.640 3.779 -0.139 RESID 94 (I): C 176.252 176.252 178.542 -2.290 RESID 94 (I): CA 64.980 64.980 63.075 1.905 RESID 94 (I): CB 37.130 37.130 36.827 0.304 RESID 94 (I): H 8.390 8.390 7.736 0.654 RESID 95 (S): N 112.220 112.220 116.294 -4.074 RESID 95 (S): HA 4.158 4.158 4.152 0.006 RESID 95 (S): C 174.893 174.893 176.006 -1.113 RESID 95 (S): CA 59.890 59.890 61.113 -1.223 RESID 95 (S): CB 63.170 63.170 62.801 0.369 RESID 95 (S): H 7.227 7.227 8.256 -1.029 RESID 96 (K): N 119.000 119.000 119.516 -0.516 RESID 96 (K): HA 4.325 4.325 4.106 0.219 RESID 96 (K): C 175.903 175.903 176.186 -0.283 RESID 96 (K): CA 56.600 56.600 58.040 -1.440 RESID 96 (K): CB 33.940 33.940 33.137 0.803 RESID 96 (K): H 7.250 7.250 7.607 -0.357 RESID 97 (I): N 120.530 120.530 119.675 0.855 RESID 97 (I): HA 4.599 4.599 4.536 0.063 RESID 97 (I): C 173.784 173.784 174.058 -0.274 RESID 97 (I): CA 57.412 57.412 57.837 -0.425 RESID 97 (I): CB 37.560 37.560 40.082 -2.522 RESID 97 (I): H 7.713 7.713 7.488 0.225 RESID 98 (P): HA 4.293 4.293 4.370 -0.077 RESID 98 (P): C 178.885 178.885 178.644 0.241 RESID 98 (P): CA 66.320 66.320 65.401 0.919 RESID 98 (P): CB 32.270 32.270 32.123 0.147 RESID 99 (I): N 115.600 115.600 118.514 -2.914 RESID 99 (I): HA 4.292 4.292 3.914 0.378 RESID 99 (I): C 177.025 177.025 177.339 -0.314 RESID 99 (I): CA 63.780 63.780 64.729 -0.949 RESID 99 (I): CB 38.080 38.080 37.932 0.148 RESID 99 (I): H 8.552 8.552 8.011 0.541 RESID 100 (L): N 119.430 119.430 120.795 -1.365 RESID 100 (L): HA 4.223 4.223 4.071 0.152 RESID 100 (L): C 178.223 178.223 179.453 -1.230 RESID 100 (L): CA 57.110 57.110 58.090 -0.980 RESID 100 (L): CB 42.220 42.220 41.263 0.957 RESID 100 (L): H 7.404 7.404 7.593 -0.189 RESID 101 (A): N 121.390 121.390 121.410 -0.020 RESID 101 (A): HA 3.917 3.917 3.995 -0.078 RESID 101 (A): C 181.827 181.827 180.091 1.736 RESID 101 (A): CA 55.410 55.410 54.896 0.514 RESID 101 (A): CB 17.950 17.950 18.155 -0.205 RESID 101 (A): H 7.839 7.839 8.234 -0.395 RESID 102 (Q): N 115.470 115.470 116.045 -0.575 RESID 102 (Q): HA 4.077 4.077 4.010 0.067 RESID 102 (Q): C 176.572 176.572 176.823 -0.251 RESID 102 (Q): CA 57.580 57.580 57.895 -0.315 RESID 102 (Q): CB 28.630 28.630 28.982 -0.352 RESID 102 (Q): H 8.276 8.276 7.895 0.381 RESID 103 (H): N 115.980 115.980 115.142 0.838 RESID 103 (H): HA 5.124 5.124 4.732 0.392 RESID 103 (H): C 175.326 175.326 175.228 0.098 RESID 103 (H): CA 56.350 56.350 55.334 1.016 RESID 103 (H): CB 30.990 30.990 29.575 1.415 RESID 103 (H): H 7.450 7.450 7.757 -0.307 RESID 104 (E): N 122.920 122.920 121.953 0.967 RESID 104 (E): HA 3.813 3.813 3.961 -0.148 RESID 104 (E): C 177.960 177.960 177.897 0.063 RESID 104 (E): CA 61.510 61.510 60.998 0.512 RESID 104 (E): CB 29.500 29.500 29.745 -0.246 RESID 104 (E): H 7.332 7.332 7.615 -0.283 RESID 105 (S): N 113.180 113.180 115.016 -1.836 RESID 105 (S): HA 4.234 4.234 4.328 -0.094 RESID 105 (S): C 177.512 177.512 177.004 0.508 RESID 105 (S): CA 62.100 62.100 61.748 0.352 RESID 105 (S): CB 62.100 62.100 62.720 -0.620 RESID 105 (S): H 8.931 8.931 8.743 0.188 RESID 106 (F): N 123.770 123.770 122.035 1.735 RESID 106 (F): HA 4.427 4.427 4.362 0.065 RESID 106 (F): C 178.007 178.007 177.871 0.136 RESID 106 (F): CA 61.390 61.390 61.592 -0.202 RESID 106 (F): CB 39.130 39.130 38.499 0.631 RESID 106 (F): H 8.040 8.040 7.963 0.077 RESID 107 (L): N 121.397 121.397 120.243 1.154 RESID 107 (L): HA 4.006 4.006 4.063 -0.057 RESID 107 (L): C 178.165 178.165 179.166 -1.001 RESID 107 (L): CA 58.280 58.280 57.989 0.291 RESID 107 (L): CB 42.169 42.169 41.515 0.654 RESID 107 (L): H 8.481 8.481 8.719 -0.238 RESID 108 (R): N 117.450 117.450 119.945 -2.495 RESID 108 (R): HA 4.139 4.139 3.916 0.223 RESID 108 (R): C 178.343 178.343 178.385 -0.042 RESID 108 (R): CA 59.580 59.580 60.227 -0.647 RESID 108 (R): CB 29.170 29.170 30.165 -0.995 RESID 108 (R): H 8.480 8.480 8.607 -0.127 RESID 109 (Q): N 119.098 119.098 118.122 0.976 RESID 109 (Q): HA 4.075 4.075 3.976 0.099 RESID 109 (Q): CA 59.295 59.295 59.330 -0.035 RESID 109 (Q): CB 29.508 29.508 28.507 1.001 RESID 109 (Q): H 7.886 7.886 8.272 -0.386 RESID 110 (K): N 121.110 121.110 121.118 -0.008 RESID 110 (K): HA 3.988 3.988 4.148 -0.160 RESID 110 (K): C 178.368 178.368 178.931 -0.563 RESID 110 (K): CA 61.550 61.550 59.028 2.522 RESID 110 (K): CB 30.260 30.260 32.025 -1.765 RESID 110 (K): H 8.356 8.356 8.187 0.169 RESID 111 (I): N 116.870 116.870 120.712 -3.842 RESID 111 (I): HA 3.898 3.898 3.806 0.092 RESID 111 (I): C 178.036 178.036 177.116 0.920 RESID 111 (I): CA 65.101 65.101 64.710 0.391 RESID 111 (I): CB 36.915 36.915 37.636 -0.721 RESID 111 (I): H 7.848 7.848 8.283 -0.435 RESID 112 (C): N 123.990 123.990 118.387 5.603 RESID 112 (C): HA 4.081 4.081 4.070 0.011 RESID 112 (C): C 176.276 176.276 176.622 -0.346 RESID 112 (C): CA 65.400 65.400 64.215 1.185 RESID 112 (C): CB 27.370 27.370 27.250 0.120 RESID 112 (C): H 7.473 7.473 7.303 0.170 RESID 113 (L): N 120.218 120.218 121.742 -1.524 RESID 113 (L): HA 3.843 3.843 3.758 0.085 RESID 113 (L): C 178.584 178.584 178.984 -0.400 RESID 113 (L): CA 58.520 58.520 58.454 0.066 RESID 113 (L): CB 42.550 42.550 41.432 1.117 RESID 113 (L): H 8.443 8.443 8.759 -0.316 RESID 114 (M): N 116.910 116.910 118.032 -1.122 RESID 114 (M): HA 3.952 3.952 4.089 -0.137 RESID 114 (M): C 178.724 178.724 178.483 0.241 RESID 114 (M): CA 60.070 60.070 58.542 1.528 RESID 114 (M): CB 32.910 32.910 31.822 1.088 RESID 114 (M): H 8.840 8.840 8.718 0.122 RESID 115 (T): N 115.670 115.670 116.535 -0.865 RESID 115 (T): HA 4.083 4.083 4.067 0.016 RESID 115 (T): C 177.434 177.434 176.901 0.533 RESID 115 (T): CA 66.740 66.740 67.098 -0.358 RESID 115 (T): CB 68.630 68.630 68.570 0.060 RESID 115 (T): H 8.095 8.095 8.004 0.091 RESID 116 (L): N 125.420 125.420 123.884 1.536 RESID 116 (L): HA 3.855 3.855 3.940 -0.085 RESID 116 (L): C 176.903 176.903 177.973 -1.070 RESID 116 (L): CA 58.936 58.936 58.404 0.532 RESID 116 (L): CB 41.676 41.676 41.676 0.000 RESID 116 (L): H 8.164 8.164 8.091 0.073 RESID 117 (I): N 114.740 114.740 118.931 -4.191 RESID 117 (I): HA 3.619 3.619 3.400 0.219 RESID 117 (I): C 177.806 177.806 177.844 -0.038 RESID 117 (I): CA 64.590 64.590 66.002 -1.412 RESID 117 (I): CB 36.360 36.360 37.349 -0.989 RESID 117 (I): H 8.032 8.032 8.111 -0.079 RESID 118 (E): N 121.200 121.200 119.963 1.237 RESID 118 (E): HA 4.200 4.200 4.014 0.186 RESID 118 (E): C 178.314 178.314 179.088 -0.774 RESID 118 (E): CA 59.980 59.980 60.250 -0.270 RESID 118 (E): CB 29.380 29.380 29.725 -0.345 RESID 118 (E): H 8.176 8.176 8.530 -0.354 RESID 119 (T): N 114.460 114.460 116.910 -2.450 RESID 119 (T): HA 3.917 3.917 4.019 -0.102 RESID 119 (T): C 175.551 175.551 177.073 -1.522 RESID 119 (T): CA 67.470 67.470 66.938 0.532 RESID 119 (T): CB 69.110 69.110 68.586 0.524 RESID 119 (T): H 8.008 8.008 8.336 -0.328 RESID 120 (V): N 118.050 118.050 121.284 -3.234 RESID 120 (V): HA 3.620 3.620 3.716 -0.096 RESID 120 (V): C 178.213 178.213 178.193 0.020 RESID 120 (V): CA 66.020 66.020 66.591 -0.571 RESID 120 (V): CB 31.830 31.830 31.128 0.702 RESID 120 (V): H 7.800 7.800 8.441 -0.641 RESID 121 (F): N 118.360 118.360 121.569 -3.209 RESID 121 (F): HA 4.220 4.220 4.166 0.054 RESID 121 (F): C 178.739 178.739 178.146 0.593 RESID 121 (F): CA 61.540 61.540 61.609 -0.069 RESID 121 (F): CB 40.130 40.130 39.223 0.907 RESID 121 (F): H 8.370 8.370 8.484 -0.114 RESID 122 (V): N 118.710 118.710 119.864 -1.154 RESID 122 (V): HA 3.625 3.625 3.629 -0.004 RESID 122 (V): C 178.247 178.247 177.336 0.911 RESID 122 (V): CA 65.850 65.850 65.636 0.214 RESID 122 (V): CB 31.881 31.881 31.494 0.387 RESID 122 (V): H 8.959 8.959 8.643 0.316 RESID 123 (K): N 115.960 115.960 116.285 -0.325 RESID 123 (K): HA 4.316 4.316 4.351 -0.035 RESID 123 (K): C 176.148 176.148 175.708 0.440 RESID 123 (K): CA 56.530 56.530 55.540 0.990 RESID 123 (K): CB 32.030 32.030 32.338 -0.308 RESID 123 (K): H 7.688 7.688 8.027 -0.339 RESID 124 (N): N 117.440 117.440 117.603 -0.163 RESID 124 (N): HA 4.344 4.344 4.318 0.026 RESID 124 (N): C 174.205 174.205 175.062 -0.857 RESID 124 (N): CA 53.920 53.920 53.782 0.138 RESID 124 (N): CB 37.070 37.070 37.346 -0.276 RESID 124 (N): H 7.560 7.560 7.503 0.057 RESID 125 (I): N 116.780 116.780 117.493 -0.713 RESID 125 (I): HA 4.110 4.110 3.907 0.203 RESID 125 (I): C 175.909 175.909 175.569 0.340 RESID 125 (I): CA 61.570 61.570 62.128 -0.558 RESID 125 (I): CB 39.970 39.970 37.954 2.016 RESID 125 (I): H 7.658 7.658 7.939 -0.281 RESID 126 (R): N 122.400 122.400 121.551 0.849 RESID 126 (R): HA 4.631 4.631 4.661 -0.030 RESID 126 (R): C 175.296 175.296 175.948 -0.652 RESID 126 (R): CA 55.210 55.210 55.520 -0.310 RESID 126 (R): CB 31.217 31.217 32.215 -0.998 RESID 126 (R): H 8.658 8.658 8.523 0.135 RESID 127 (M): N 119.870 119.870 119.308 0.562 RESID 127 (M): HA 5.412 5.412 5.222 0.190 RESID 127 (M): C 174.169 174.169 173.880 0.289 RESID 127 (M): CA 55.130 55.130 54.564 0.566 RESID 127 (M): CB 35.300 35.300 35.949 -0.649 RESID 127 (M): H 7.487 7.487 7.685 -0.198 RESID 128 (L): N 124.940 124.940 123.530 1.410 RESID 128 (L): HA 4.890 4.890 4.946 -0.056 RESID 128 (L): C 174.857 174.857 174.670 0.187 RESID 128 (L): CA 54.170 54.170 53.767 0.403 RESID 128 (L): CB 46.090 46.090 47.237 -1.147 RESID 128 (L): H 8.961 8.961 8.851 0.110 RESID 129 (S): N 119.080 119.080 114.598 4.482 RESID 129 (S): HA 5.503 5.503 5.222 0.281 RESID 129 (S): C 176.225 176.225 175.565 0.660 RESID 129 (S): CA 56.630 56.630 57.041 -0.411 RESID 129 (S): CB 66.030 66.030 65.188 0.842 RESID 129 (S): H 9.512 9.512 8.265 1.247 RESID 130 (F): N 120.530 120.530 123.755 -3.225 RESID 130 (F): HA 4.440 4.440 4.088 0.352 RESID 130 (F): C 179.046 179.046 177.612 1.434 RESID 130 (F): CA 58.730 58.730 60.324 -1.594 RESID 130 (F): CB 36.520 36.520 38.114 -1.594 RESID 130 (F): H 8.712 8.712 9.321 -0.609 RESID 131 (E): N 121.180 121.180 120.148 1.032 RESID 131 (E): HA 4.025 4.025 3.818 0.207 RESID 131 (E): C 178.039 178.039 178.254 -0.215 RESID 131 (E): CA 59.870 59.870 60.541 -0.672 RESID 131 (E): CB 29.470 29.470 29.120 0.350 RESID 131 (E): H 8.961 8.961 8.772 0.189 RESID 132 (D): N 120.930 120.930 118.695 2.235 RESID 132 (D): HA 4.397 4.397 4.450 -0.053 RESID 132 (D): C 180.369 180.369 178.801 1.568 RESID 132 (D): CA 57.690 57.690 57.171 0.519 RESID 132 (D): CB 40.740 40.740 40.595 0.145 RESID 132 (D): H 8.369 8.369 7.749 0.620 RESID 133 (I): N 120.360 120.360 120.183 0.177 RESID 133 (I): HA 3.509 3.509 3.642 -0.133 RESID 133 (I): C 178.895 178.895 178.458 0.437 RESID 133 (I): CA 66.280 66.280 65.371 0.909 RESID 133 (I): CB 37.530 37.530 37.886 -0.356 RESID 133 (I): H 8.062 8.062 8.061 0.001 RESID 134 (S): N 120.050 120.050 117.693 2.357 RESID 134 (S): HA 4.074 4.074 4.197 -0.123 RESID 134 (S): C 176.934 176.934 176.585 0.349 RESID 134 (S): CA 61.240 61.240 61.916 -0.676 RESID 134 (S): CB 63.400 63.400 62.953 0.447 RESID 134 (S): H 8.823 8.823 8.415 0.407 RESID 135 (K): N 119.060 119.060 120.934 -1.874 RESID 135 (K): HA 3.930 3.930 3.915 0.015 RESID 135 (K): C 178.986 178.986 178.619 0.367 RESID 135 (K): CA 59.270 59.270 59.249 0.021 RESID 135 (K): CB 32.470 32.470 32.359 0.111 RESID 135 (K): H 8.258 8.258 8.258 0.000 RESID 136 (A): N 118.350 118.350 120.885 -2.535 RESID 136 (A): HA 4.202 4.202 4.200 0.002 RESID 136 (A): C 178.653 178.653 178.763 -0.110 RESID 136 (A): CA 54.480 54.480 55.089 -0.609 RESID 136 (A): CB 18.841 18.841 19.029 -0.188 RESID 136 (A): H 7.538 7.538 7.720 -0.182 RESID 137 (T): N 101.770 101.770 109.789 -8.019 RESID 137 (T): HA 4.274 4.274 4.088 0.186 RESID 137 (T): C 172.932 172.932 175.092 -2.160 RESID 137 (T): CA 61.990 61.990 64.016 -2.026 RESID 137 (T): CB 71.200 71.200 69.951 1.248 RESID 137 (T): H 7.777 7.777 8.172 -0.395 RESID 138 (H): N 113.660 113.660 118.047 -4.387 RESID 138 (H): HA 3.959 3.959 4.028 -0.069 RESID 138 (H): C 173.700 173.700 174.132 -0.432 RESID 138 (H): CA 56.330 56.330 57.134 -0.804 RESID 138 (H): CB 25.410 25.410 28.087 -2.677 RESID 138 (H): H 7.567 7.567 7.841 -0.274 RESID 139 (L): N 120.070 120.070 120.307 -0.237 RESID 139 (L): HA 4.843 4.843 4.750 0.093 RESID 139 (L): C 174.376 174.376 175.368 -0.992 RESID 139 (L): CA 51.870 51.870 52.299 -0.429 RESID 139 (L): CB 44.750 44.750 42.156 2.594 RESID 139 (L): H 7.513 7.513 7.366 0.147 RESID 140 (P): HA 4.391 4.391 4.509 -0.118 RESID 140 (P): C 177.985 177.985 177.797 0.188 RESID 140 (P): CA 62.390 62.390 62.179 0.211 RESID 140 (P): CB 32.070 32.070 32.839 -0.769 RESID 141 (K): N 123.930 123.930 121.237 2.693 RESID 141 (K): HA 3.819 3.819 3.953 -0.134 RESID 141 (K): C 178.083 178.083 178.613 -0.530 RESID 141 (K): CA 60.830 60.830 59.806 1.024 RESID 141 (K): CB 31.890 31.890 32.155 -0.265 RESID 141 (K): H 8.950 8.950 8.625 0.325 RESID 142 (D): N 114.510 114.510 114.754 -0.244 RESID 142 (D): HA 4.495 4.495 4.480 0.015 RESID 142 (D): C 176.656 176.656 176.984 -0.328 RESID 142 (D): CA 55.590 55.590 56.009 -0.419 RESID 142 (D): CB 39.740 39.740 40.839 -1.099 RESID 142 (D): H 8.491 8.491 8.502 -0.011 RESID 143 (N): N 116.400 116.400 115.355 1.045 RESID 143 (N): HA 5.066 5.066 4.826 0.240 RESID 143 (N): C 175.954 175.954 176.152 -0.198 RESID 143 (N): CA 53.220 53.220 53.676 -0.456 RESID 143 (N): CB 40.950 40.950 40.999 -0.049 RESID 143 (N): H 8.191 8.191 7.785 0.406 RESID 144 (V): N 120.490 120.490 121.663 -1.173 RESID 144 (V): HA 3.323 3.323 3.621 -0.298 RESID 144 (V): C 176.423 176.423 176.249 0.174 RESID 144 (V): CA 66.990 66.990 65.099 1.891 RESID 144 (V): CB 31.440 31.440 31.546 -0.106 RESID 144 (V): H 7.472 7.472 7.952 -0.480 RESID 145 (E): N 122.340 122.340 119.224 3.116 RESID 145 (E): HA 3.261 3.261 3.422 -0.161 RESID 145 (E): C 177.853 177.853 178.004 -0.151 RESID 145 (E): CA 60.830 60.830 59.379 1.451 RESID 145 (E): CB 28.810 28.810 28.301 0.509 RESID 145 (E): H 9.141 9.141 7.895 1.246 RESID 146 (H): N 116.970 116.970 118.819 -1.849 RESID 146 (H): HA 4.174 4.174 4.384 -0.210 RESID 146 (H): C 177.947 177.947 177.737 0.210 RESID 146 (H): CA 59.540 59.540 58.083 1.457 RESID 146 (H): CB 30.450 30.450 29.538 0.912 RESID 146 (H): H 8.162 8.162 7.239 0.923 RESID 147 (L): N 120.670 120.670 121.076 -0.406 RESID 147 (L): HA 3.960 3.960 4.080 -0.120 RESID 147 (L): C 178.427 178.427 178.672 -0.245 RESID 147 (L): CA 58.270 58.270 58.120 0.150 RESID 147 (L): CB 41.736 41.736 41.429 0.307 RESID 147 (L): H 7.336 7.336 7.423 -0.087 RESID 148 (V): N 118.060 118.060 116.268 1.792 RESID 148 (V): HA 3.223 3.223 3.656 -0.433 RESID 148 (V): C 177.801 177.801 177.788 0.013 RESID 148 (V): CA 66.961 66.961 65.954 1.007 RESID 148 (V): CB 31.010 31.010 31.269 -0.259 RESID 148 (V): H 8.172 8.172 7.717 0.455 RESID 149 (M): N 117.770 117.770 119.721 -1.951 RESID 149 (M): HA 4.123 4.123 4.030 0.093 RESID 149 (M): C 179.823 179.823 178.711 1.112 RESID 149 (M): CA 58.630 58.630 59.560 -0.930 RESID 149 (M): CB 31.496 31.496 32.030 -0.534 RESID 149 (M): H 8.585 8.585 8.463 0.122 RESID 150 (R): N 121.900 121.900 119.416 2.484 RESID 150 (R): HA 4.094 4.094 3.984 0.110 RESID 150 (R): C 177.928 177.928 178.253 -0.325 RESID 150 (R): CA 58.150 58.150 59.322 -1.173 RESID 150 (R): CB 28.750 28.750 29.783 -1.033 RESID 150 (R): H 8.160 8.160 8.181 -0.021 RESID 151 (A): N 121.710 121.710 122.456 -0.746 RESID 151 (A): HA 3.798 3.798 3.903 -0.105 RESID 151 (A): C 179.518 179.518 179.292 0.226 RESID 151 (A): CA 55.740 55.740 55.129 0.611 RESID 151 (A): CB 17.890 17.890 18.319 -0.429 RESID 151 (A): H 8.165 8.165 7.718 0.447 RESID 152 (I): N 118.590 118.590 118.400 0.190 RESID 152 (I): HA 4.382 4.382 3.735 0.647 RESID 152 (I): C 181.439 181.439 179.156 2.283 RESID 152 (I): CA 64.560 64.560 64.685 -0.125 RESID 152 (I): CB 38.700 38.700 37.861 0.839 RESID 152 (I): H 8.331 8.331 8.163 0.168 RESID 153 (S): N 120.250 120.250 116.756 3.494 RESID 153 (S): HA 4.279 4.279 4.227 0.052 RESID 153 (S): C 176.745 176.745 176.059 0.686 RESID 153 (S): CA 62.040 62.040 61.618 0.422 RESID 153 (S): CB 62.930 62.930 63.085 -0.155 RESID 153 (S): H 8.756 8.756 8.138 0.618 RESID 154 (L): N 119.480 119.480 118.504 0.976 RESID 154 (L): HA 4.345 4.345 4.158 0.187 RESID 154 (L): C 177.351 177.351 177.357 -0.006 RESID 154 (L): CA 55.455 55.455 55.596 -0.141 RESID 154 (L): CB 44.000 44.000 41.983 2.017 RESID 154 (L): H 8.129 8.129 7.893 0.236 RESID 155 (G): N 106.990 106.990 106.815 0.175 RESID 155 (G): C 174.867 174.867 175.397 -0.530 RESID 155 (G): CA 45.800 45.800 46.170 -0.370 RESID 155 (G): H 8.023 8.023 7.782 0.241 RESID 156 (L): N 116.510 116.510 118.547 -2.037 RESID 156 (L): HA 4.260 4.260 4.073 0.187 RESID 156 (L): C 175.387 175.387 176.282 -0.895 RESID 156 (L): CA 55.930 55.930 56.116 -0.186 RESID 156 (L): CB 43.220 43.220 42.489 0.731 RESID 156 (L): H 8.101 8.101 7.540 0.561 RESID 157 (L): N 112.790 112.790 109.771 3.019 RESID 157 (L): HA 5.000 5.000 4.607 0.393 RESID 157 (L): C 175.382 175.382 175.035 0.347 RESID 157 (L): CA 53.640 53.640 53.276 0.364 RESID 157 (L): CB 46.560 46.560 45.435 1.125 RESID 157 (L): H 7.194 7.194 7.230 -0.036 RESID 158 (K): N 121.010 121.010 120.382 0.628 RESID 158 (K): HA 4.795 4.795 4.763 0.032 RESID 158 (K): C 175.461 175.461 175.622 -0.161 RESID 158 (K): CA 56.060 56.060 54.864 1.196 RESID 158 (K): CB 36.190 36.190 33.489 2.701 RESID 158 (K): H 9.056 9.056 8.570 0.486 RESID 159 (G): N 109.800 109.800 110.578 -0.778 RESID 159 (G): C 170.992 170.992 172.876 -1.884 RESID 159 (G): CA 46.140 46.140 45.436 0.704 RESID 159 (G): H 8.287 8.287 8.039 0.248 RESID 160 (S): N 112.940 112.940 114.957 -2.017 RESID 160 (S): HA 4.780 4.780 4.737 0.043 RESID 160 (S): C 172.525 172.525 173.334 -0.809 RESID 160 (S): CA 56.840 56.840 57.417 -0.577 RESID 160 (S): CB 65.660 65.660 66.058 -0.398 RESID 160 (S): H 8.847 8.847 8.842 0.005 RESID 161 (I): N 123.020 123.020 124.324 -1.304 RESID 161 (I): HA 4.406 4.406 4.097 0.309 RESID 161 (I): C 174.457 174.457 175.715 -1.258 RESID 161 (I): CA 61.419 61.419 61.504 -0.085 RESID 161 (I): CB 40.228 40.228 38.638 1.590 RESID 161 (I): H 8.867 8.867 8.728 0.139 RESID 162 (D): N 128.130 128.130 125.490 2.640 RESID 162 (D): HA 4.916 4.916 5.006 -0.090 RESID 162 (D): C 176.575 176.575 176.417 0.158 RESID 162 (D): CA 51.740 51.740 52.892 -1.152 RESID 162 (D): CB 41.140 41.140 40.929 0.211 RESID 162 (D): H 8.955 8.955 8.596 0.359 RESID 163 (Q): N 123.480 123.480 120.624 2.856 RESID 163 (Q): HA 3.853 3.853 3.696 0.157 RESID 163 (Q): C 177.627 177.627 177.288 0.339 RESID 163 (Q): CA 59.210 59.210 58.493 0.717 RESID 163 (Q): CB 28.920 28.920 27.800 1.120 RESID 163 (Q): H 8.982 8.982 8.802 0.180 RESID 164 (V): N 119.220 119.220 116.864 2.356 RESID 164 (V): HA 3.683 3.683 3.783 -0.100 RESID 164 (V): C 177.519 177.519 176.432 1.087 RESID 164 (V): CA 65.770 65.770 64.713 1.057 RESID 164 (V): CB 31.930 31.930 30.695 1.235 RESID 164 (V): H 7.974 7.974 7.978 -0.004 RESID 165 (N): N 114.430 114.430 116.052 -1.622 RESID 165 (N): HA 4.601 4.601 4.806 -0.205 RESID 165 (N): C 172.795 172.795 173.914 -1.119 RESID 165 (N): CA 52.900 52.900 52.646 0.254 RESID 165 (N): CB 38.830 38.830 39.429 -0.599 RESID 165 (N): H 7.502 7.502 7.757 -0.255 RESID 166 (E): N 116.970 116.970 115.507 1.463 RESID 166 (E): HA 2.014 2.014 2.815 -0.801 RESID 166 (E): C 174.562 174.562 174.017 0.545 RESID 166 (E): CA 56.228 56.228 56.945 -0.717 RESID 166 (E): CB 26.816 26.816 26.827 -0.011 RESID 166 (E): H 7.268 7.268 7.832 -0.564 RESID 167 (L): N 117.360 117.360 115.814 1.546 RESID 167 (L): HA 4.998 4.998 5.128 -0.130 RESID 167 (L): C 175.659 175.659 175.674 -0.015 RESID 167 (L): CA 53.670 53.670 53.058 0.612 RESID 167 (L): CB 47.310 47.310 46.061 1.249 RESID 167 (L): H 7.699 7.699 7.287 0.412 RESID 168 (V): N 125.350 125.350 118.089 7.261 RESID 168 (V): HA 4.839 4.839 4.731 0.108 RESID 168 (V): C 174.792 174.792 174.963 -0.171 RESID 168 (V): CA 61.130 61.130 61.386 -0.256 RESID 168 (V): CB 34.349 34.349 35.860 -1.511 RESID 168 (V): H 9.445 9.445 8.940 0.505 RESID 169 (T): N 123.020 123.020 122.936 0.084 RESID 169 (T): HA 4.869 4.869 5.003 -0.134 RESID 169 (T): C 173.876 173.876 173.713 0.163 RESID 169 (T): CA 61.580 61.580 61.984 -0.404 RESID 169 (T): CB 69.750 69.750 69.764 -0.014 RESID 169 (T): H 8.824 8.824 9.107 -0.283 RESID 170 (I): N 126.700 126.700 127.161 -0.461 RESID 170 (I): HA 4.542 4.542 4.506 0.036 RESID 170 (I): C 175.672 175.672 175.779 -0.107 RESID 170 (I): CA 60.330 60.330 60.456 -0.126 RESID 170 (I): CB 39.610 39.610 40.451 -0.841 RESID 170 (I): H 8.911 8.911 8.486 0.425 RESID 171 (S): N 122.780 122.780 119.000 3.780 RESID 171 (S): HA 4.670 4.670 4.723 -0.053 RESID 171 (S): C 174.700 174.700 173.383 1.317 RESID 171 (S): CA 58.280 58.280 59.078 -0.798 RESID 171 (S): CB 64.560 64.560 65.847 -1.288 RESID 171 (S): H 9.242 9.242 9.112 0.130 RESID 172 (W): N 123.970 123.970 120.557 3.413 RESID 172 (W): HA 4.635 4.635 4.849 -0.214 RESID 172 (W): C 172.618 172.618 173.639 -1.021 RESID 172 (W): CA 58.910 58.910 58.011 0.899 RESID 172 (W): CB 31.650 31.650 32.213 -0.563 RESID 172 (W): H 7.929 7.929 7.556 0.373 RESID 173 (V): N 123.660 123.660 121.744 1.916 RESID 173 (V): HA 4.130 4.130 4.212 -0.082 RESID 173 (V): C 170.746 170.746 172.435 -1.689 RESID 173 (V): CA 59.100 59.100 59.510 -0.410 RESID 173 (V): CB 35.220 35.220 34.860 0.360 RESID 173 (V): H 6.764 6.764 7.252 -0.488 RESID 174 (Q): N 126.430 126.430 126.606 -0.176 RESID 174 (Q): HA 3.606 3.606 4.265 -0.659 RESID 174 (Q): C 172.955 172.955 173.657 -0.702 RESID 174 (Q): CA 54.050 54.050 51.744 2.306 RESID 174 (Q): CB 29.760 29.760 29.865 -0.105 RESID 174 (Q): H 7.071 7.071 8.541 -1.470 RESID 175 (P): HA 3.861 3.861 4.522 -0.661 RESID 175 (P): C 175.955 175.955 177.948 -1.993 RESID 175 (P): CA 62.750 62.750 62.324 0.426 RESID 175 (P): CB 32.400 32.400 32.422 -0.022 N HA C CA CB H RESID 4 (D): ----- ----- -0.068 1.970 1.286 ----- RESID 5 (F): -2.559 -0.309 0.540 0.930 0.037 -0.309 RESID 6 (N): -3.049 -0.076 -0.577 -0.183 0.995 -0.372 RESID 7 (S): -4.164 0.127 1.199 -0.783 -0.243 -0.562 RESID 8 (F): -0.227 -0.129 0.948 0.459 -0.133 0.734 RESID 9 (Y): 1.494 -0.027 -0.810 -0.127 -0.170 -0.867 RESID 10 (Y): -3.000 0.228 2.828 0.732 -0.600 -0.418 RESID 11 (T): -1.283 0.301 ----- -0.685 0.636 0.272 RESID 12 (S): 3.052 -0.818 0.281 1.260 -0.762 -0.164 RESID 13 (L): 1.950 -0.659 2.282 1.388 -0.862 0.634 RESID 14 (L): -1.640 0.385 1.313 0.270 1.606 -0.811 RESID 15 (Y): 2.235 0.097 -0.609 -0.297 0.101 -0.195 RESID 16 (L): 1.684 0.108 1.254 0.257 0.521 0.959 RESID 17 (S): 2.813 0.172 -0.546 0.825 -0.463 -0.027 RESID 18 (T): -1.140 0.203 -0.803 -1.171 0.245 0.281 RESID 19 (L): -0.525 0.203 1.694 -0.876 -0.118 -0.485 RESID 20 (E): 3.861 -0.122 0.847 1.361 -2.293 0.236 RESID 21 (P): ----- 0.006 0.313 -0.064 0.153 ----- RESID 22 (S): -1.977 0.108 -0.604 -1.636 0.197 -0.403 RESID 23 (T): 7.456 -0.265 -0.355 1.089 -1.618 0.143 RESID 24 (S): -0.529 0.474 0.402 -1.363 0.666 0.265 RESID 25 (I): 6.373 -0.082 0.852 1.259 -1.033 -0.268 RESID 26 (T): 4.805 -0.228 0.153 1.448 1.296 0.470 RESID 27 (L): 1.720 -0.024 0.249 1.168 -0.258 0.144 RESID 28 (A): -1.715 0.191 -1.656 0.382 -0.003 0.191 RESID 29 (E): 0.268 -0.032 0.558 0.141 0.608 -0.310 RESID 30 (R): 0.772 -0.039 -1.335 0.811 0.916 0.127 RESID 31 (Q): -1.310 -0.052 -0.710 -0.241 0.022 0.250 RESID 32 (Q): -0.813 -0.162 -0.963 -0.307 -0.147 -0.249 RESID 33 (L): -1.730 0.336 0.847 0.478 0.298 -0.679 RESID 34 (A): -0.150 -0.242 0.851 0.384 0.826 -0.310 RESID 35 (Y): 0.947 -0.009 -0.950 0.194 0.367 -0.057 RESID 36 (D): 0.917 0.153 2.010 0.315 -0.396 0.629 RESID 37 (L): 2.054 0.092 0.346 -0.014 0.821 0.606 RESID 38 (S): 0.988 -0.503 -2.748 -3.063 0.786 -0.287 RESID 39 (I): -0.684 -0.098 -1.615 -1.100 -1.211 0.041 RESID 40 (S): -0.391 0.508 -1.384 0.310 -0.165 -0.492 RESID 41 (A): -0.097 -0.277 -1.107 -0.479 -0.126 0.014 RESID 42 (L): -4.185 -0.492 1.101 1.155 0.091 -0.411 RESID 43 (L): -0.983 -0.100 0.462 0.115 -0.330 0.181 RESID 44 (G): 1.453 ----- 2.117 1.571 ----- 0.817 RESID 45 (D): 1.604 -0.015 -0.591 -1.640 -1.529 0.422 RESID 46 (K): 0.067 0.553 -0.874 -0.722 1.298 0.546 RESID 47 (I): 1.534 0.360 -1.271 0.109 -0.726 -0.757 RESID 48 (Y): 5.855 0.162 -1.202 -0.062 -0.373 0.971 RESID 49 (N): -3.965 0.020 0.290 1.297 4.065 -0.626 RESID 50 (F): 4.712 0.859 -1.368 -5.403 0.060 0.976 RESID 51 (G): 2.655 ----- 0.240 1.600 ----- 0.170 RESID 52 (E): -0.925 -0.054 -0.932 0.521 0.103 0.433 RESID 53 (L): -2.988 -0.041 -0.757 -0.099 0.762 -0.001 RESID 54 (L): -1.926 -0.304 1.601 0.993 -0.062 -0.001 RESID 55 (H): -2.124 -0.048 -0.755 -0.106 -2.368 -0.066 RESID 56 (H): 3.089 -0.250 2.208 2.750 0.570 0.056 RESID 57 (P): ----- 0.247 1.306 -0.070 0.740 ----- RESID 58 (I): 6.221 0.572 0.526 -1.188 0.842 4.236 RESID 59 (M): 2.692 0.299 0.811 -0.751 0.085 -0.067 RESID 60 (E): 0.773 0.135 -0.239 -0.768 0.976 -0.328 RESID 61 (T): -4.962 0.035 0.436 -0.343 0.325 -0.078 RESID 62 (I): -2.435 0.036 -0.537 -0.196 0.590 -0.504 RESID 63 (V): 5.278 -0.205 -0.686 -0.447 0.425 -0.481 RESID 64 (N): 0.516 0.011 0.048 -0.202 -0.477 0.622 RESID 65 (D): 0.835 -0.010 1.072 0.480 0.246 -0.120 RESID 66 (S): ----- 0.258 0.769 0.353 -0.097 -1.859 RESID 67 (N): 1.661 0.146 0.206 0.055 -0.206 0.518 RESID 68 (Y): 0.281 0.370 -0.304 1.087 0.539 0.143 RESID 69 (D): -0.024 0.037 0.800 0.065 -0.358 -0.299 RESID 70 (W): -0.034 -0.377 -1.410 -0.485 -0.966 0.392 RESID 71 (L): 3.394 -0.617 -0.124 0.591 -0.023 -0.470 RESID 72 (F): -2.364 -0.130 1.433 1.355 0.100 -1.424 RESID 73 (Q): 0.572 0.473 1.127 0.278 -0.350 -0.023 RESID 74 (L): -0.162 -0.003 -0.463 0.893 0.632 0.804 RESID 75 (L): -1.161 0.161 1.271 0.044 1.196 -0.476 RESID 76 (N): -0.083 0.096 -0.480 0.711 1.103 0.020 RESID 77 (A): -0.627 0.137 0.007 0.599 -1.004 0.214 RESID 78 (L): -0.480 -0.230 -1.689 1.396 0.323 -0.305 RESID 79 (T): -0.537 -0.435 -0.009 1.063 -0.222 -0.103 RESID 80 (V): -2.830 0.364 0.055 -1.675 0.010 -0.091 RESID 81 (G): 3.194 ----- -0.091 1.513 ----- -0.112 RESID 82 (D): -1.585 0.156 -0.421 0.196 -0.159 0.353 RESID 83 (F): -0.171 -0.290 1.110 2.246 0.998 0.172 RESID 84 (D): -1.059 0.150 0.540 0.259 -0.132 0.862 RESID 85 (K): 2.678 0.003 -0.567 -0.031 0.199 -0.274 RESID 86 (F): -3.312 -0.228 -1.020 0.832 1.047 -0.351 RESID 87 (D): -1.475 0.136 -0.025 0.185 1.246 -0.106 RESID 88 (S): -2.562 -0.090 0.969 -0.288 -0.118 -0.339 RESID 89 (L): 0.513 -0.074 2.001 0.360 1.114 0.723 RESID 90 (I): -1.383 0.152 -1.292 -1.944 -0.378 -0.027 RESID 91 (K): 0.245 -0.056 0.771 0.368 0.448 -0.580 RESID 92 (V): -1.161 -0.121 1.144 0.594 -0.610 -0.242 RESID 93 (Q): -3.256 0.006 0.360 -1.370 -0.102 -0.426 RESID 94 (I): -3.133 -0.139 -2.290 1.905 0.304 0.654 RESID 95 (S): -4.074 0.006 -1.113 -1.223 0.369 -1.029 RESID 96 (K): -0.516 0.219 -0.283 -1.440 0.803 -0.357 RESID 97 (I): 0.855 0.063 -0.274 -0.425 -2.522 0.225 RESID 98 (P): ----- -0.077 0.241 0.919 0.147 ----- RESID 99 (I): -2.914 0.378 -0.314 -0.949 0.148 0.541 RESID 100 (L): -1.365 0.152 -1.230 -0.980 0.957 -0.189 RESID 101 (A): -0.020 -0.078 1.736 0.514 -0.205 -0.395 RESID 102 (Q): -0.575 0.067 -0.251 -0.315 -0.352 0.381 RESID 103 (H): 0.838 0.392 0.098 1.016 1.415 -0.307 RESID 104 (E): 0.967 -0.148 0.063 0.512 -0.246 -0.283 RESID 105 (S): -1.836 -0.094 0.508 0.352 -0.620 0.188 RESID 106 (F): 1.735 0.065 0.136 -0.202 0.631 0.077 RESID 107 (L): 1.154 -0.057 -1.001 0.291 0.654 -0.238 RESID 108 (R): -2.495 0.223 -0.042 -0.647 -0.995 -0.127 RESID 109 (Q): 0.976 0.099 ----- -0.035 1.001 -0.386 RESID 110 (K): -0.008 -0.160 -0.563 2.522 -1.765 0.169 RESID 111 (I): -3.842 0.092 0.920 0.391 -0.721 -0.435 RESID 112 (C): 5.603 0.011 -0.346 1.185 0.120 0.170 RESID 113 (L): -1.524 0.085 -0.400 0.066 1.117 -0.316 RESID 114 (M): -1.122 -0.137 0.241 1.528 1.088 0.122 RESID 115 (T): -0.865 0.016 0.533 -0.358 0.060 0.091 RESID 116 (L): 1.536 -0.085 -1.070 0.532 0.000 0.073 RESID 117 (I): -4.191 0.219 -0.038 -1.412 -0.989 -0.079 RESID 118 (E): 1.237 0.186 -0.774 -0.270 -0.345 -0.354 RESID 119 (T): -2.450 -0.102 -1.522 0.532 0.524 -0.328 RESID 120 (V): -3.234 -0.096 0.020 -0.571 0.702 -0.641 RESID 121 (F): -3.209 0.054 0.593 -0.069 0.907 -0.114 RESID 122 (V): -1.154 -0.004 0.911 0.214 0.387 0.316 RESID 123 (K): -0.325 -0.035 0.440 0.990 -0.308 -0.339 RESID 124 (N): -0.163 0.026 -0.857 0.138 -0.276 0.057 RESID 125 (I): -0.713 0.203 0.340 -0.558 2.016 -0.281 RESID 126 (R): 0.849 -0.030 -0.652 -0.310 -0.998 0.135 RESID 127 (M): 0.562 0.190 0.289 0.566 -0.649 -0.198 RESID 128 (L): 1.410 -0.056 0.187 0.403 -1.147 0.110 RESID 129 (S): 4.482 0.281 0.660 -0.411 0.842 1.247 RESID 130 (F): -3.225 0.352 1.434 -1.594 -1.594 -0.609 RESID 131 (E): 1.032 0.207 -0.215 -0.672 0.350 0.189 RESID 132 (D): 2.235 -0.053 1.568 0.519 0.145 0.620 RESID 133 (I): 0.177 -0.133 0.437 0.909 -0.356 0.001 RESID 134 (S): 2.357 -0.123 0.349 -0.676 0.447 0.407 RESID 135 (K): -1.874 0.015 0.367 0.021 0.111 0.000 RESID 136 (A): -2.535 0.002 -0.110 -0.609 -0.188 -0.182 RESID 137 (T): -8.019 0.186 -2.160 -2.026 1.248 -0.395 RESID 138 (H): -4.387 -0.069 -0.432 -0.804 -2.677 -0.274 RESID 139 (L): -0.237 0.093 -0.992 -0.429 2.594 0.147 RESID 140 (P): ----- -0.118 0.188 0.211 -0.769 ----- RESID 141 (K): 2.693 -0.134 -0.530 1.024 -0.265 0.325 RESID 142 (D): -0.244 0.015 -0.328 -0.419 -1.099 -0.011 RESID 143 (N): 1.045 0.240 -0.198 -0.456 -0.049 0.406 RESID 144 (V): -1.173 -0.298 0.174 1.891 -0.106 -0.480 RESID 145 (E): 3.116 -0.161 -0.151 1.451 0.509 1.246 RESID 146 (H): -1.849 -0.210 0.210 1.457 0.912 0.923 RESID 147 (L): -0.406 -0.120 -0.245 0.150 0.307 -0.087 RESID 148 (V): 1.792 -0.433 0.013 1.007 -0.259 0.455 RESID 149 (M): -1.951 0.093 1.112 -0.930 -0.534 0.122 RESID 150 (R): 2.484 0.110 -0.325 -1.173 -1.033 -0.021 RESID 151 (A): -0.746 -0.105 0.226 0.611 -0.429 0.447 RESID 152 (I): 0.190 0.647 2.283 -0.125 0.839 0.168 RESID 153 (S): 3.494 0.052 0.686 0.422 -0.155 0.618 RESID 154 (L): 0.976 0.187 -0.006 -0.141 2.017 0.236 RESID 155 (G): 0.175 ----- -0.530 -0.370 ----- 0.241 RESID 156 (L): -2.037 0.187 -0.895 -0.186 0.731 0.561 RESID 157 (L): 3.019 0.393 0.347 0.364 1.125 -0.036 RESID 158 (K): 0.628 0.032 -0.161 1.196 2.701 0.486 RESID 159 (G): -0.778 ----- -1.884 0.704 ----- 0.248 RESID 160 (S): -2.017 0.043 -0.809 -0.577 -0.398 0.005 RESID 161 (I): -1.304 0.309 -1.258 -0.085 1.590 0.139 RESID 162 (D): 2.640 -0.090 0.158 -1.152 0.211 0.359 RESID 163 (Q): 2.856 0.157 0.339 0.717 1.120 0.180 RESID 164 (V): 2.356 -0.100 1.087 1.057 1.235 -0.004 RESID 165 (N): -1.622 -0.205 -1.119 0.254 -0.599 -0.255 RESID 166 (E): 1.463 -0.801 0.545 -0.717 -0.011 -0.564 RESID 167 (L): 1.546 -0.130 -0.015 0.612 1.249 0.412 RESID 168 (V): 7.261 0.108 -0.171 -0.256 -1.511 0.505 RESID 169 (T): 0.084 -0.134 0.163 -0.404 -0.014 -0.283 RESID 170 (I): -0.461 0.036 -0.107 -0.126 -0.841 0.425 RESID 171 (S): 3.780 -0.053 1.317 -0.798 -1.288 0.130 RESID 172 (W): 3.413 -0.214 -1.021 0.899 -0.563 0.373 RESID 173 (V): 1.916 -0.082 -1.689 -0.410 0.360 -0.488 RESID 174 (Q): -0.176 -0.659 -0.702 2.306 -0.105 -1.470 RESID 175 (P): ----- -0.661 -1.993 0.426 -0.022 ----- DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 165 Average Difference: -0.107 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 177 Average Difference: -0.013 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 170 Average Difference: -0.003 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 173 Average Difference: -0.114 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 168 Average Difference: -0.117 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 166 Average Difference: -0.029 +/- 0.578 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.140 4.140 4.179 -0.039 RESID 2 (K): CA 56.090 56.090 57.733 -1.643 RESID 2 (K): CB 32.930 32.930 32.885 0.045 RESID 4 (D): C 176.140 176.140 175.310 0.830 RESID 4 (D): CA 55.530 55.530 53.542 1.988 RESID 4 (D): CB 41.980 41.980 43.162 -1.182 RESID 5 (F): N 122.270 122.270 124.145 -1.875 RESID 5 (F): HA 4.179 4.179 4.401 -0.222 RESID 5 (F): C 177.706 177.706 176.795 0.911 RESID 5 (F): CA 61.880 61.880 61.423 0.457 RESID 5 (F): CB 38.900 38.900 39.089 -0.189 RESID 5 (F): H 7.853 7.853 9.015 -1.162 RESID 6 (N): N 114.920 114.920 118.020 -3.100 RESID 6 (N): HA 4.401 4.401 4.531 -0.130 RESID 6 (N): C 176.990 176.990 177.549 -0.559 RESID 6 (N): CA 56.470 56.470 56.556 -0.085 RESID 6 (N): CB 39.223 39.223 38.456 0.767 RESID 6 (N): H 8.051 8.051 9.121 -1.070 RESID 7 (S): N 112.970 112.970 117.332 -4.362 RESID 7 (S): HA 4.435 4.435 4.305 0.130 RESID 7 (S): C 177.780 177.780 176.731 1.049 RESID 7 (S): CA 61.440 61.440 62.274 -0.834 RESID 7 (S): CB 62.770 62.770 63.167 -0.397 RESID 7 (S): H 8.041 8.041 8.692 -0.651 RESID 8 (F): N 123.560 123.560 123.759 -0.199 RESID 8 (F): HA 4.067 4.067 4.199 -0.132 RESID 8 (F): C 177.959 177.959 177.336 0.623 RESID 8 (F): CA 62.110 62.110 61.851 0.259 RESID 8 (F): CB 38.966 38.966 39.298 -0.332 RESID 8 (F): H 8.364 8.364 8.581 -0.217 RESID 9 (Y): N 122.550 122.550 121.478 1.072 RESID 9 (Y): HA 4.000 4.000 4.032 -0.032 RESID 9 (Y): C 176.360 176.360 176.789 -0.429 RESID 9 (Y): CA 62.010 62.010 62.348 -0.338 RESID 9 (Y): CB 38.200 38.200 38.498 -0.298 RESID 9 (Y): H 8.230 8.230 9.078 -0.848 RESID 10 (Y): N 115.490 115.490 119.239 -3.749 RESID 10 (Y): HA 4.106 4.106 4.068 0.038 RESID 10 (Y): C 180.280 180.280 177.430 2.850 RESID 10 (Y): CA 62.520 62.520 61.845 0.675 RESID 10 (Y): CB 37.930 37.930 38.597 -0.667 RESID 10 (Y): H 7.958 7.958 8.391 -0.433 RESID 11 (T): N 115.140 115.140 116.766 -1.626 RESID 11 (T): HA 3.934 3.934 3.690 0.244 RESID 11 (T): CA 66.560 66.560 67.151 -0.591 RESID 11 (T): CB 68.750 68.750 67.931 0.819 RESID 11 (T): H 8.806 8.806 8.588 0.218 RESID 12 (S): N 120.384 120.384 118.104 2.280 RESID 12 (S): HA 3.346 3.346 4.141 -0.795 RESID 12 (S): C 175.891 175.891 176.418 -0.527 RESID 12 (S): CA 62.740 62.740 62.256 0.484 RESID 12 (S): CB 62.580 62.580 62.921 -0.341 RESID 12 (S): H 8.151 8.151 8.065 0.086 RESID 13 (L): N 121.640 121.640 121.540 0.100 RESID 13 (L): HA 3.801 3.801 3.872 -0.071 RESID 13 (L): C 180.374 180.374 178.297 2.077 RESID 13 (L): CA 58.350 58.350 57.470 0.880 RESID 13 (L): CB 41.410 41.410 41.464 -0.054 RESID 13 (L): H 7.893 7.893 7.948 -0.055 RESID 14 (L): N 120.470 120.470 120.264 0.206 RESID 14 (L): HA 4.161 4.161 3.755 0.406 RESID 14 (L): C 179.880 179.880 178.065 1.815 RESID 14 (L): CA 58.000 58.000 57.934 0.066 RESID 14 (L): CB 41.550 41.550 40.999 0.551 RESID 14 (L): H 7.528 7.528 8.233 -0.705 RESID 15 (Y): N 122.257 122.257 117.198 5.059 RESID 15 (Y): HA 4.265 4.265 4.205 0.060 RESID 15 (Y): C 177.033 177.033 176.692 0.341 RESID 15 (Y): CA 60.730 60.730 60.085 0.645 RESID 15 (Y): CB 38.100 38.100 38.157 -0.057 RESID 15 (Y): H 8.135 8.135 8.063 0.072 RESID 16 (L): N 118.440 118.440 117.886 0.554 RESID 16 (L): HA 3.805 3.805 3.740 0.065 RESID 16 (L): C 179.055 179.055 178.812 0.243 RESID 16 (L): CA 57.213 57.213 57.121 0.092 RESID 16 (L): CB 42.065 42.065 41.979 0.086 RESID 16 (L): H 8.452 8.452 7.486 0.967 RESID 17 (S): N 114.450 114.450 114.056 0.394 RESID 17 (S): HA 4.430 4.430 4.198 0.232 RESID 17 (S): C 175.197 175.197 175.903 -0.706 RESID 17 (S): CA 61.040 61.040 60.723 0.317 RESID 17 (S): CB 63.460 63.460 63.398 0.062 RESID 17 (S): H 7.848 7.848 8.302 -0.454 RESID 18 (T): N 110.850 110.850 112.299 -1.449 RESID 18 (T): HA 4.452 4.452 4.243 0.209 RESID 18 (T): C 174.439 174.439 174.394 0.045 RESID 18 (T): CA 61.421 61.421 63.629 -2.208 RESID 18 (T): CB 69.940 69.940 69.245 0.695 RESID 18 (T): H 7.505 7.505 7.732 -0.227 RESID 19 (L): N 123.180 123.180 121.226 1.954 RESID 19 (L): HA 4.160 4.160 4.642 -0.482 RESID 19 (L): C 176.926 176.926 174.541 2.385 RESID 19 (L): CA 55.290 55.290 53.051 2.239 RESID 19 (L): CB 42.448 42.448 45.709 -3.260 RESID 19 (L): H 7.095 7.095 7.591 -0.496 RESID 20 (E): N 125.330 125.330 122.259 3.071 RESID 20 (E): HA 4.608 4.608 4.399 0.209 RESID 20 (E): C 175.915 175.915 176.025 -0.110 RESID 20 (E): CA 54.773 54.773 55.410 -0.637 RESID 20 (E): CB 29.590 29.590 29.342 0.248 RESID 20 (E): H 8.535 8.535 8.713 -0.178 RESID 21 (P): HA 4.333 4.333 4.172 0.161 RESID 21 (P): C 177.196 177.196 178.488 -1.292 RESID 21 (P): CA 64.780 64.780 65.668 -0.888 RESID 21 (P): CB 31.850 31.850 31.819 0.031 RESID 22 (S): N 111.220 111.220 111.250 -0.030 RESID 22 (S): HA 4.398 4.398 4.238 0.160 RESID 22 (S): C 175.056 175.056 175.499 -0.443 RESID 22 (S): CA 58.530 58.530 60.603 -2.073 RESID 22 (S): CB 63.500 63.500 63.219 0.281 RESID 22 (S): H 7.967 7.967 8.318 -0.351 RESID 23 (T): N 117.440 117.440 107.645 9.795 RESID 23 (T): HA 4.279 4.279 4.501 -0.222 RESID 23 (T): C 174.573 174.573 174.142 0.431 RESID 23 (T): CA 62.920 62.920 61.297 1.623 RESID 23 (T): CB 69.260 69.260 71.079 -1.819 RESID 23 (T): H 7.936 7.936 7.781 0.155 RESID 24 (S): N 119.820 119.820 119.336 0.484 RESID 24 (S): HA 4.485 4.485 4.295 0.190 RESID 24 (S): C 174.082 174.082 173.976 0.106 RESID 24 (S): CA 58.600 58.600 59.214 -0.614 RESID 24 (S): CB 63.430 63.430 62.129 1.301 RESID 24 (S): H 8.438 8.438 7.918 0.520 RESID 25 (I): N 123.140 123.140 121.014 2.126 RESID 25 (I): HA 4.479 4.479 3.720 0.759 RESID 25 (I): C 176.472 176.472 175.201 1.271 RESID 25 (I): CA 61.010 61.010 62.055 -1.045 RESID 25 (I): CB 39.460 39.460 37.661 1.799 RESID 25 (I): H 7.870 7.870 8.038 -0.168 RESID 26 (T): N 118.120 118.120 112.262 5.858 RESID 26 (T): HA 4.394 4.394 4.536 -0.142 RESID 26 (T): C 175.540 175.540 175.637 -0.097 RESID 26 (T): CA 61.890 61.890 60.186 1.704 RESID 26 (T): CB 71.320 71.320 69.872 1.448 RESID 26 (T): H 8.649 8.649 8.022 0.627 RESID 27 (L): N 123.130 123.130 122.367 0.763 RESID 27 (L): HA 4.089 4.089 3.979 0.110 RESID 27 (L): C 178.653 178.653 178.229 0.424 RESID 27 (L): CA 58.760 58.760 58.267 0.493 RESID 27 (L): CB 41.180 41.180 41.494 -0.314 RESID 27 (L): H 8.766 8.766 8.580 0.186 RESID 28 (A): N 119.510 119.510 119.670 -0.160 RESID 28 (A): HA 4.263 4.263 4.066 0.197 RESID 28 (A): C 178.218 178.218 179.654 -1.436 RESID 28 (A): CA 55.320 55.320 54.962 0.357 RESID 28 (A): CB 18.120 18.120 18.159 -0.039 RESID 28 (A): H 8.546 8.546 8.259 0.287 RESID 29 (E): N 118.210 118.210 117.870 0.340 RESID 29 (E): HA 4.081 4.081 4.129 -0.048 RESID 29 (E): C 179.929 179.929 179.359 0.570 RESID 29 (E): CA 59.300 59.300 58.699 0.601 RESID 29 (E): CB 30.076 30.076 29.467 0.609 RESID 29 (E): H 7.719 7.719 7.700 0.019 RESID 30 (R): N 121.350 121.350 120.270 1.080 RESID 30 (R): HA 3.959 3.959 3.982 -0.023 RESID 30 (R): C 177.538 177.538 178.862 -1.324 RESID 30 (R): CA 60.645 60.645 59.654 0.991 RESID 30 (R): CB 31.000 31.000 29.968 1.032 RESID 30 (R): H 8.410 8.410 8.600 -0.190 RESID 31 (Q): N 117.670 117.670 118.853 -1.183 RESID 31 (Q): HA 3.952 3.952 4.052 -0.100 RESID 31 (Q): C 178.220 178.220 178.973 -0.753 RESID 31 (Q): CA 58.955 58.955 59.404 -0.449 RESID 31 (Q): CB 28.630 28.630 28.599 0.031 RESID 31 (Q): H 8.742 8.742 7.909 0.833 RESID 32 (Q): N 117.910 117.910 118.700 -0.790 RESID 32 (Q): HA 3.987 3.987 4.259 -0.272 RESID 32 (Q): C 177.712 177.712 178.790 -1.078 RESID 32 (Q): CA 58.330 58.330 58.670 -0.340 RESID 32 (Q): CB 28.320 28.320 28.483 -0.163 RESID 32 (Q): H 7.732 7.732 7.831 -0.099 RESID 33 (L): N 119.680 119.680 121.615 -1.935 RESID 33 (L): HA 4.404 4.404 4.095 0.309 RESID 33 (L): C 178.876 178.876 177.874 1.002 RESID 33 (L): CA 58.050 58.050 57.470 0.580 RESID 33 (L): CB 41.800 41.800 41.493 0.307 RESID 33 (L): H 7.846 7.846 8.509 -0.663 RESID 34 (A): N 121.660 121.660 122.264 -0.604 RESID 34 (A): HA 3.741 3.741 3.940 -0.199 RESID 34 (A): C 180.025 180.025 179.131 0.894 RESID 34 (A): CA 55.670 55.670 55.345 0.325 RESID 34 (A): CB 18.940 18.940 18.006 0.934 RESID 34 (A): H 8.308 8.308 8.645 -0.337 RESID 35 (Y): N 120.860 120.860 119.517 1.343 RESID 35 (Y): HA 3.758 3.758 3.739 0.019 RESID 35 (Y): C 176.384 176.384 177.527 -1.143 RESID 35 (Y): CA 62.020 62.020 61.517 0.503 RESID 35 (Y): CB 38.460 38.460 37.899 0.561 RESID 35 (Y): H 8.457 8.457 7.966 0.491 RESID 36 (D): N 120.570 120.570 119.339 1.231 RESID 36 (D): HA 4.235 4.235 4.077 0.158 RESID 36 (D): C 180.544 180.544 178.661 1.883 RESID 36 (D): CA 57.940 57.940 57.328 0.612 RESID 36 (D): CB 40.470 40.470 40.845 -0.375 RESID 36 (D): H 9.072 9.072 8.435 0.637 RESID 37 (L): N 123.000 123.000 121.177 1.823 RESID 37 (L): HA 4.146 4.146 4.142 0.004 RESID 37 (L): C 178.743 178.743 178.309 0.434 RESID 37 (L): CA 58.614 58.614 58.445 0.169 RESID 37 (L): CB 42.810 42.810 41.954 0.856 RESID 37 (L): H 9.068 9.068 8.298 0.770 RESID 38 (S): N 116.650 116.650 115.741 0.909 RESID 38 (S): HA 3.680 3.680 4.156 -0.476 RESID 38 (S): C 174.113 174.113 176.728 -2.615 RESID 38 (S): CA 59.430 59.430 62.406 -2.975 RESID 38 (S): CB 63.559 63.559 62.738 0.821 RESID 38 (S): H 7.824 7.824 7.967 -0.143 RESID 39 (I): N 121.198 121.198 122.172 -0.974 RESID 39 (I): HA 3.405 3.405 3.460 -0.055 RESID 39 (I): C 176.113 176.113 177.650 -1.537 RESID 39 (I): CA 62.360 62.360 63.261 -0.901 RESID 39 (I): CB 35.348 35.348 36.474 -1.126 RESID 39 (I): H 8.313 8.313 8.127 0.185 RESID 40 (S): N 115.537 115.537 115.949 -0.412 RESID 40 (S): HA 4.534 4.534 4.112 0.422 RESID 40 (S): C 174.881 174.881 176.583 -1.702 RESID 40 (S): CA 62.520 62.520 62.110 0.410 RESID 40 (S): CB 62.670 62.670 62.880 -0.210 RESID 40 (S): H 7.961 7.961 8.337 -0.376 RESID 41 (A): N 123.360 123.360 124.446 -1.086 RESID 41 (A): HA 3.592 3.592 3.803 -0.211 RESID 41 (A): C 178.822 178.822 179.851 -1.029 RESID 41 (A): CA 54.122 54.122 54.841 -0.719 RESID 41 (A): CB 18.390 18.390 18.457 -0.067 RESID 41 (A): H 7.878 7.878 8.023 -0.145 RESID 42 (L): N 115.790 115.790 118.075 -2.285 RESID 42 (L): HA 3.576 3.576 3.954 -0.378 RESID 42 (L): C 179.683 179.683 177.971 1.712 RESID 42 (L): CA 58.731 58.731 57.479 1.252 RESID 42 (L): CB 42.210 42.210 42.179 0.031 RESID 42 (L): H 7.737 7.737 8.039 -0.302 RESID 43 (L): N 113.670 113.670 112.205 1.465 RESID 43 (L): HA 4.007 4.007 4.394 -0.387 RESID 43 (L): C 177.279 177.279 177.088 0.191 RESID 43 (L): CA 54.930 54.930 53.454 1.476 RESID 43 (L): CB 40.820 40.820 41.759 -0.939 RESID 43 (L): H 7.798 7.798 7.566 0.232 RESID 44 (G): N 108.270 108.270 107.950 0.320 RESID 44 (G): C 177.020 177.020 175.126 1.894 RESID 44 (G): CA 46.890 46.890 44.624 2.266 RESID 44 (G): H 7.984 7.984 7.343 0.641 RESID 45 (D): N 128.400 128.400 123.867 4.533 RESID 45 (D): HA 4.559 4.559 4.474 0.085 RESID 45 (D): C 177.183 177.183 176.737 0.446 RESID 45 (D): CA 55.450 55.450 56.749 -1.299 RESID 45 (D): CB 39.790 39.790 41.358 -1.569 RESID 45 (D): H 9.073 9.073 8.481 0.592 RESID 46 (K): N 117.230 117.230 112.976 4.254 RESID 46 (K): HA 4.945 4.945 4.476 0.469 RESID 46 (K): C 176.544 176.544 175.443 1.101 RESID 46 (K): CA 55.610 55.610 55.238 0.372 RESID 46 (K): CB 33.960 33.960 32.197 1.763 RESID 46 (K): H 8.987 8.987 8.035 0.952 RESID 47 (I): N 121.540 121.540 124.156 -2.616 RESID 47 (I): HA 4.097 4.097 3.913 0.184 RESID 47 (I): C 174.082 174.082 175.830 -1.748 RESID 47 (I): CA 61.080 61.080 60.790 0.290 RESID 47 (I): CB 37.008 37.008 35.011 1.997 RESID 47 (I): H 6.840 6.840 7.686 -0.846 RESID 48 (Y): N 123.820 123.820 130.176 -6.356 RESID 48 (Y): HA 4.309 4.309 4.031 0.278 RESID 48 (Y): C 173.249 173.249 173.899 -0.650 RESID 48 (Y): CA 57.350 57.350 60.406 -3.056 RESID 48 (Y): CB 39.230 39.230 39.329 -0.099 RESID 48 (Y): H 8.511 8.511 7.942 0.569 RESID 49 (N): N 116.100 116.100 113.393 2.707 RESID 49 (N): HA 4.451 4.451 3.881 0.570 RESID 49 (N): C 175.429 175.429 173.541 1.888 RESID 49 (N): CA 53.077 53.077 51.547 1.530 RESID 49 (N): CB 39.916 39.916 40.484 -0.568 RESID 49 (N): H 6.906 6.906 7.676 -0.770 RESID 50 (F): N 124.360 124.360 118.172 6.188 RESID 50 (F): HA 5.011 5.011 4.630 0.381 RESID 50 (F): C 176.190 176.190 176.463 -0.273 RESID 50 (F): CA 55.863 55.863 56.586 -0.723 RESID 50 (F): CB 38.482 38.482 39.621 -1.139 RESID 50 (F): H 8.980 8.980 8.148 0.832 RESID 51 (G): N 109.740 109.740 109.738 0.002 RESID 51 (G): C 175.758 175.758 175.112 0.646 RESID 51 (G): CA 48.300 48.300 47.367 0.933 RESID 51 (G): H 8.658 8.658 7.970 0.688 RESID 52 (E): N 120.700 120.700 120.696 0.004 RESID 52 (E): HA 4.082 4.082 4.037 0.045 RESID 52 (E): C 178.240 178.240 179.163 -0.923 RESID 52 (E): CA 59.210 59.210 59.360 -0.150 RESID 52 (E): CB 29.739 29.739 28.850 0.889 RESID 52 (E): H 8.321 8.321 8.261 0.060 RESID 53 (L): N 119.400 119.400 122.125 -2.725 RESID 53 (L): HA 4.158 4.158 4.171 -0.013 RESID 53 (L): C 178.344 178.344 178.770 -0.426 RESID 53 (L): CA 57.790 57.790 57.903 -0.113 RESID 53 (L): CB 42.840 42.840 42.037 0.803 RESID 53 (L): H 7.694 7.694 8.078 -0.384 RESID 54 (L): N 114.230 114.230 117.163 -2.933 RESID 54 (L): HA 3.923 3.923 4.212 -0.289 RESID 54 (L): C 178.643 178.643 177.693 0.950 RESID 54 (L): CA 57.730 57.730 56.647 1.083 RESID 54 (L): CB 41.850 41.850 41.580 0.270 RESID 54 (L): H 8.369 8.369 8.529 -0.160 RESID 55 (H): N 113.420 113.420 113.859 -0.439 RESID 55 (H): HA 4.707 4.707 4.816 -0.109 RESID 55 (H): C 173.981 173.981 174.487 -0.506 RESID 55 (H): CA 55.520 55.520 55.222 0.298 RESID 55 (H): CB 29.280 29.280 30.543 -1.262 RESID 55 (H): H 7.569 7.569 7.516 0.053 RESID 56 (H): N 126.050 126.050 122.947 3.103 RESID 56 (H): HA 4.481 4.481 4.732 -0.251 RESID 56 (H): C 176.705 176.705 174.724 1.981 RESID 56 (H): CA 57.350 57.350 54.695 2.655 RESID 56 (H): CB 31.720 31.720 31.633 0.087 RESID 56 (H): H 8.068 8.068 8.061 0.007 RESID 57 (P): HA 4.377 4.377 4.279 0.098 RESID 57 (P): C 179.790 179.790 178.541 1.249 RESID 57 (P): CA 65.440 65.440 64.681 0.759 RESID 57 (P): CB 32.430 32.430 31.834 0.596 RESID 58 (I): N 124.900 124.900 121.160 3.740 RESID 58 (I): HA 4.270 4.270 3.698 0.572 RESID 58 (I): C 177.782 177.782 176.719 1.063 RESID 58 (I): CA 62.530 62.530 63.753 -1.223 RESID 58 (I): CB 38.270 38.270 37.460 0.810 RESID 58 (I): H 11.871 11.871 7.410 4.461 RESID 59 (M): N 120.230 120.230 116.494 3.736 RESID 59 (M): HA 4.431 4.431 4.191 0.240 RESID 59 (M): C 178.757 178.757 178.421 0.336 RESID 59 (M): CA 55.720 55.720 56.262 -0.542 RESID 59 (M): CB 30.980 30.980 30.762 0.217 RESID 59 (M): H 8.152 8.152 8.069 0.083 RESID 60 (E): N 119.080 119.080 119.267 -0.187 RESID 60 (E): HA 4.008 4.008 3.960 0.048 RESID 60 (E): C 178.242 178.242 178.648 -0.406 RESID 60 (E): CA 58.520 58.520 59.029 -0.509 RESID 60 (E): CB 29.547 29.547 29.264 0.283 RESID 60 (E): H 7.889 7.889 7.852 0.037 RESID 61 (T): N 106.740 106.740 108.883 -2.143 RESID 61 (T): HA 4.120 4.120 4.158 -0.038 RESID 61 (T): C 176.056 176.056 176.105 -0.049 RESID 61 (T): CA 64.520 64.520 64.462 0.058 RESID 61 (T): CB 69.420 69.420 69.267 0.153 RESID 61 (T): H 7.558 7.558 7.653 -0.095 RESID 62 (I): N 113.140 113.140 113.786 -0.646 RESID 62 (I): HA 4.587 4.587 4.603 -0.016 RESID 62 (I): C 176.843 176.843 177.416 -0.573 RESID 62 (I): CA 61.790 61.790 61.687 0.103 RESID 62 (I): CB 40.370 40.370 40.661 -0.291 RESID 62 (I): H 7.235 7.235 7.714 -0.479 RESID 63 (V): N 122.110 122.110 118.599 3.511 RESID 63 (V): HA 3.346 3.346 3.410 -0.064 RESID 63 (V): C 175.165 175.165 176.375 -1.210 RESID 63 (V): CA 64.440 64.440 65.166 -0.726 RESID 63 (V): CB 31.199 31.199 31.154 0.045 RESID 63 (V): H 7.436 7.436 8.041 -0.605 RESID 64 (N): N 116.810 116.810 115.149 1.661 RESID 64 (N): HA 4.781 4.781 4.579 0.202 RESID 64 (N): C 174.101 174.101 174.914 -0.813 RESID 64 (N): CA 52.900 52.900 53.281 -0.381 RESID 64 (N): CB 38.779 38.779 38.741 0.038 RESID 64 (N): H 8.352 8.352 7.750 0.602 RESID 65 (D): N 120.930 120.930 119.595 1.335 RESID 65 (D): HA 4.880 4.880 4.885 -0.005 RESID 65 (D): C 177.534 177.534 176.555 0.979 RESID 65 (D): CA 53.170 53.170 52.581 0.589 RESID 65 (D): CB 43.100 43.100 42.755 0.345 RESID 65 (D): H 7.453 7.453 7.782 -0.329 RESID 66 (S): HA 4.356 4.356 4.081 0.275 RESID 66 (S): C 176.310 176.310 175.568 0.742 RESID 66 (S): CA 61.350 61.350 60.906 0.444 RESID 66 (S): CB 63.120 63.120 63.232 -0.112 RESID 66 (S): H 7.010 7.010 8.903 -1.893 RESID 67 (N): N 120.050 120.050 118.792 1.258 RESID 67 (N): HA 4.605 4.605 4.422 0.183 RESID 67 (N): C 176.107 176.107 176.006 0.101 RESID 67 (N): CA 55.570 55.570 55.634 -0.064 RESID 67 (N): CB 38.600 38.600 38.711 -0.111 RESID 67 (N): H 9.014 9.014 8.451 0.563 RESID 68 (Y): N 114.840 114.840 113.995 0.845 RESID 68 (Y): HA 4.519 4.519 4.317 0.202 RESID 68 (Y): C 175.709 175.709 176.092 -0.383 RESID 68 (Y): CA 57.610 57.610 56.430 1.180 RESID 68 (Y): CB 39.750 39.750 39.084 0.666 RESID 68 (Y): H 8.276 8.276 8.123 0.153 RESID 69 (D): N 122.810 122.810 122.955 -0.145 RESID 69 (D): HA 4.452 4.452 4.408 0.044 RESID 69 (D): C 178.371 178.371 177.730 0.641 RESID 69 (D): CA 58.630 58.630 58.443 0.187 RESID 69 (D): CB 40.630 40.630 40.884 -0.254 RESID 69 (D): H 7.806 7.806 7.971 -0.165 RESID 70 (W): N 117.270 117.270 119.013 -1.743 RESID 70 (W): HA 4.164 4.164 4.459 -0.295 RESID 70 (W): C 176.090 176.090 177.649 -1.559 RESID 70 (W): CA 58.530 58.530 59.672 -1.142 RESID 70 (W): CB 27.550 27.550 28.355 -0.805 RESID 70 (W): H 8.172 8.172 7.936 0.236 RESID 71 (L): N 125.263 125.263 122.464 2.799 RESID 71 (L): HA 3.240 3.240 3.663 -0.423 RESID 71 (L): C 178.306 178.306 178.333 -0.027 RESID 71 (L): CA 57.610 57.610 57.408 0.202 RESID 71 (L): CB 41.190 41.190 40.121 1.069 RESID 71 (L): H 6.251 6.251 6.261 -0.010 RESID 72 (F): N 117.630 117.630 119.881 -2.251 RESID 72 (F): HA 3.813 3.813 3.976 -0.163 RESID 72 (F): C 178.797 178.797 177.218 1.579 RESID 72 (F): CA 62.571 62.571 61.677 0.894 RESID 72 (F): CB 38.810 38.810 38.839 -0.029 RESID 72 (F): H 6.996 6.996 8.496 -1.500 RESID 73 (Q): N 117.950 117.950 118.005 -0.055 RESID 73 (Q): HA 4.066 4.066 3.757 0.309 RESID 73 (Q): C 179.341 179.341 178.251 1.090 RESID 73 (Q): CA 59.090 59.090 59.093 -0.003 RESID 73 (Q): CB 28.250 28.250 28.740 -0.490 RESID 73 (Q): H 8.415 8.415 8.452 -0.037 RESID 74 (L): N 122.275 122.275 122.492 -0.217 RESID 74 (L): HA 4.070 4.070 3.963 0.107 RESID 74 (L): C 177.889 177.889 178.181 -0.292 RESID 74 (L): CA 58.570 58.570 57.818 0.752 RESID 74 (L): CB 42.180 42.180 41.689 0.491 RESID 74 (L): H 8.365 8.365 8.164 0.201 RESID 75 (L): N 118.123 118.123 119.170 -1.047 RESID 75 (L): HA 3.727 3.727 3.410 0.317 RESID 75 (L): C 180.172 180.172 178.847 1.325 RESID 75 (L): CA 58.453 58.453 58.377 0.076 RESID 75 (L): CB 42.340 42.340 40.919 1.421 RESID 75 (L): H 8.210 8.210 8.424 -0.214 RESID 76 (N): N 117.960 117.960 117.614 0.346 RESID 76 (N): HA 4.375 4.375 4.154 0.221 RESID 76 (N): C 176.582 176.582 177.092 -0.510 RESID 76 (N): CA 56.960 56.960 56.193 0.767 RESID 76 (N): CB 38.950 38.950 37.879 1.071 RESID 76 (N): H 8.363 8.363 8.114 0.249 RESID 77 (A): N 121.740 121.740 122.179 -0.439 RESID 77 (A): HA 4.167 4.167 4.051 0.116 RESID 77 (A): C 179.988 179.988 180.005 -0.017 RESID 77 (A): CA 55.560 55.560 54.916 0.645 RESID 77 (A): CB 17.330 17.330 18.305 -0.975 RESID 77 (A): H 8.385 8.385 8.249 0.136 RESID 78 (L): N 116.550 116.550 118.217 -1.667 RESID 78 (L): HA 3.653 3.653 3.771 -0.118 RESID 78 (L): C 177.576 177.576 179.193 -1.617 RESID 78 (L): CA 58.984 58.984 57.843 1.141 RESID 78 (L): CB 42.010 42.010 42.072 -0.062 RESID 78 (L): H 7.965 7.965 8.195 -0.230 RESID 79 (T): N 113.220 113.220 113.355 -0.135 RESID 79 (T): HA 3.807 3.807 4.093 -0.286 RESID 79 (T): C 176.163 176.163 175.978 0.185 RESID 79 (T): CA 66.980 66.980 66.281 0.699 RESID 79 (T): CB 69.240 69.240 69.427 -0.187 RESID 79 (T): H 7.565 7.565 7.723 -0.158 RESID 80 (V): N 110.800 110.800 113.353 -2.553 RESID 80 (V): HA 4.509 4.509 4.467 0.042 RESID 80 (V): C 176.751 176.751 176.627 0.124 RESID 80 (V): CA 60.890 60.890 62.112 -1.222 RESID 80 (V): CB 32.005 32.005 32.342 -0.337 RESID 80 (V): H 7.792 7.792 7.747 0.045 RESID 81 (G): N 112.910 112.910 109.697 3.213 RESID 81 (G): C 173.874 173.874 174.282 -0.408 RESID 81 (G): CA 47.280 47.280 45.724 1.556 RESID 81 (G): H 7.506 7.506 7.536 -0.030 RESID 82 (D): N 119.112 119.112 120.175 -1.063 RESID 82 (D): HA 4.840 4.840 4.833 0.007 RESID 82 (D): C 175.706 175.706 175.658 0.048 RESID 82 (D): CA 51.920 51.920 52.091 -0.171 RESID 82 (D): CB 39.950 39.950 39.621 0.329 RESID 82 (D): H 8.254 8.254 8.018 0.236 RESID 83 (F): N 123.870 123.870 125.172 -1.302 RESID 83 (F): HA 3.828 3.828 4.118 -0.290 RESID 83 (F): C 177.950 177.950 177.020 0.930 RESID 83 (F): CA 62.570 62.570 62.414 0.156 RESID 83 (F): CB 39.120 39.120 39.514 -0.394 RESID 83 (F): H 8.025 8.025 8.002 0.023 RESID 84 (D): N 119.583 119.583 119.768 -0.185 RESID 84 (D): HA 4.522 4.522 4.488 0.034 RESID 84 (D): C 179.005 179.005 178.733 0.272 RESID 84 (D): CA 57.660 57.660 57.817 -0.157 RESID 84 (D): CB 40.560 40.560 40.898 -0.338 RESID 84 (D): H 8.464 8.464 8.290 0.174 RESID 85 (K): N 122.200 122.200 120.061 2.139 RESID 85 (K): HA 4.092 4.092 4.078 0.014 RESID 85 (K): C 178.580 178.580 178.947 -0.367 RESID 85 (K): CA 58.250 58.250 59.013 -0.763 RESID 85 (K): CB 32.310 32.310 32.261 0.049 RESID 85 (K): H 8.009 8.009 8.450 -0.441 RESID 86 (F): N 118.590 118.590 120.849 -2.259 RESID 86 (F): HA 3.836 3.836 4.028 -0.192 RESID 86 (F): C 175.649 175.649 176.667 -1.018 RESID 86 (F): CA 62.410 62.410 61.542 0.868 RESID 86 (F): CB 40.080 40.080 38.700 1.380 RESID 86 (F): H 8.331 8.331 8.778 -0.447 RESID 87 (D): N 117.790 117.790 119.111 -1.321 RESID 87 (D): HA 4.198 4.198 4.014 0.184 RESID 87 (D): C 178.542 178.542 178.504 0.038 RESID 87 (D): CA 57.840 57.840 57.632 0.208 RESID 87 (D): CB 41.890 41.890 40.613 1.277 RESID 87 (D): H 8.560 8.560 8.665 -0.105 RESID 88 (S): N 112.940 112.940 115.770 -2.830 RESID 88 (S): HA 4.153 4.153 4.216 -0.063 RESID 88 (S): C 176.823 176.823 176.038 0.785 RESID 88 (S): CA 61.590 61.590 61.938 -0.348 RESID 88 (S): CB 63.085 63.085 63.328 -0.243 RESID 88 (S): H 7.757 7.757 7.920 -0.163 RESID 89 (L): N 121.710 121.710 119.931 1.779 RESID 89 (L): HA 4.168 4.168 4.099 0.069 RESID 89 (L): C 180.006 180.006 178.257 1.749 RESID 89 (L): CA 57.830 57.830 57.517 0.313 RESID 89 (L): CB 43.380 43.380 42.144 1.236 RESID 89 (L): H 8.173 8.173 7.420 0.753 RESID 90 (I): N 119.830 119.830 120.581 -0.751 RESID 90 (I): HA 3.545 3.545 3.450 0.095 RESID 90 (I): C 177.083 177.083 178.490 -1.407 RESID 90 (I): CA 62.910 62.910 64.413 -1.503 RESID 90 (I): CB 36.080 36.080 36.407 -0.327 RESID 90 (I): H 8.424 8.424 8.425 -0.001 RESID 91 (K): N 117.980 117.980 117.793 0.187 RESID 91 (K): HA 3.901 3.901 3.978 -0.077 RESID 91 (K): C 178.803 178.803 178.081 0.722 RESID 91 (K): CA 59.510 59.510 59.102 0.408 RESID 91 (K): CB 32.760 32.760 32.272 0.488 RESID 91 (K): H 7.569 7.569 8.145 -0.576 RESID 92 (V): N 115.450 115.450 118.252 -2.802 RESID 92 (V): HA 3.928 3.928 3.928 0.000 RESID 92 (V): C 177.767 177.767 177.503 0.264 RESID 92 (V): CA 64.550 64.550 64.698 -0.147 RESID 92 (V): CB 32.790 32.790 32.769 0.021 RESID 92 (V): H 7.432 7.432 7.665 -0.233 RESID 93 (Q): N 117.250 117.250 119.113 -1.863 RESID 93 (Q): HA 3.997 3.997 3.987 0.010 RESID 93 (Q): C 178.756 178.756 178.842 -0.086 RESID 93 (Q): CA 57.560 57.560 57.864 -0.304 RESID 93 (Q): CB 28.670 28.670 28.475 0.195 RESID 93 (Q): H 8.127 8.127 8.575 -0.448 RESID 94 (I): N 118.013 118.013 120.064 -2.051 RESID 94 (I): HA 3.640 3.640 3.782 -0.142 RESID 94 (I): C 176.252 176.252 178.763 -2.511 RESID 94 (I): CA 64.980 64.980 63.421 1.559 RESID 94 (I): CB 37.130 37.130 36.843 0.287 RESID 94 (I): H 8.390 8.390 7.686 0.704 RESID 95 (S): N 112.220 112.220 116.255 -4.035 RESID 95 (S): HA 4.158 4.158 4.151 0.007 RESID 95 (S): C 174.893 174.893 175.846 -0.953 RESID 95 (S): CA 59.890 59.890 61.072 -1.182 RESID 95 (S): CB 63.170 63.170 62.946 0.224 RESID 95 (S): H 7.227 7.227 8.226 -0.999 RESID 96 (K): N 119.000 119.000 118.501 0.499 RESID 96 (K): HA 4.325 4.325 4.189 0.136 RESID 96 (K): C 175.903 175.903 176.083 -0.180 RESID 96 (K): CA 56.600 56.600 57.046 -0.446 RESID 96 (K): CB 33.940 33.940 33.159 0.781 RESID 96 (K): H 7.250 7.250 7.542 -0.292 RESID 97 (I): N 120.530 120.530 120.878 -0.348 RESID 97 (I): HA 4.599 4.599 4.569 0.030 RESID 97 (I): C 173.784 173.784 174.157 -0.373 RESID 97 (I): CA 57.412 57.412 57.899 -0.487 RESID 97 (I): CB 37.560 37.560 40.074 -2.514 RESID 97 (I): H 7.713 7.713 7.460 0.253 RESID 98 (P): HA 4.293 4.293 4.296 -0.003 RESID 98 (P): C 178.885 178.885 178.283 0.602 RESID 98 (P): CA 66.320 66.320 65.888 0.432 RESID 98 (P): CB 32.270 32.270 32.045 0.225 RESID 99 (I): N 115.600 115.600 119.362 -3.762 RESID 99 (I): HA 4.292 4.292 3.929 0.363 RESID 99 (I): C 177.025 177.025 177.720 -0.695 RESID 99 (I): CA 63.780 63.780 63.742 0.038 RESID 99 (I): CB 38.080 38.080 37.724 0.356 RESID 99 (I): H 8.552 8.552 7.951 0.601 RESID 100 (L): N 119.430 119.430 120.820 -1.390 RESID 100 (L): HA 4.223 4.223 4.122 0.101 RESID 100 (L): C 178.223 178.223 179.377 -1.154 RESID 100 (L): CA 57.110 57.110 58.050 -0.940 RESID 100 (L): CB 42.220 42.220 41.335 0.885 RESID 100 (L): H 7.404 7.404 7.661 -0.257 RESID 101 (A): N 121.390 121.390 121.368 0.022 RESID 101 (A): HA 3.917 3.917 3.984 -0.067 RESID 101 (A): C 181.827 181.827 180.128 1.699 RESID 101 (A): CA 55.410 55.410 54.917 0.493 RESID 101 (A): CB 17.950 17.950 18.176 -0.226 RESID 101 (A): H 7.839 7.839 8.292 -0.453 RESID 102 (Q): N 115.470 115.470 116.821 -1.351 RESID 102 (Q): HA 4.077 4.077 4.039 0.038 RESID 102 (Q): C 176.572 176.572 176.866 -0.294 RESID 102 (Q): CA 57.580 57.580 57.902 -0.322 RESID 102 (Q): CB 28.630 28.630 29.052 -0.422 RESID 102 (Q): H 8.276 8.276 7.891 0.385 RESID 103 (H): N 115.980 115.980 115.448 0.532 RESID 103 (H): HA 5.124 5.124 4.920 0.204 RESID 103 (H): C 175.326 175.326 174.669 0.657 RESID 103 (H): CA 56.350 56.350 54.743 1.607 RESID 103 (H): CB 30.990 30.990 29.662 1.328 RESID 103 (H): H 7.450 7.450 7.764 -0.314 RESID 104 (E): N 122.920 122.920 122.156 0.764 RESID 104 (E): HA 3.813 3.813 4.000 -0.187 RESID 104 (E): C 177.960 177.960 177.955 0.005 RESID 104 (E): CA 61.510 61.510 60.853 0.657 RESID 104 (E): CB 29.500 29.500 29.536 -0.036 RESID 104 (E): H 7.332 7.332 7.652 -0.320 RESID 105 (S): N 113.180 113.180 114.671 -1.491 RESID 105 (S): HA 4.234 4.234 4.229 0.005 RESID 105 (S): C 177.512 177.512 176.415 1.097 RESID 105 (S): CA 62.100 62.100 61.362 0.737 RESID 105 (S): CB 62.100 62.100 62.844 -0.744 RESID 105 (S): H 8.931 8.931 8.847 0.084 RESID 106 (F): N 123.770 123.770 124.023 -0.253 RESID 106 (F): HA 4.427 4.427 4.385 0.042 RESID 106 (F): C 178.007 178.007 176.962 1.045 RESID 106 (F): CA 61.390 61.390 61.346 0.043 RESID 106 (F): CB 39.130 39.130 39.347 -0.217 RESID 106 (F): H 8.040 8.040 7.529 0.511 RESID 107 (L): N 121.397 121.397 120.725 0.672 RESID 107 (L): HA 4.006 4.006 3.870 0.136 RESID 107 (L): C 178.165 178.165 179.030 -0.865 RESID 107 (L): CA 58.280 58.280 58.096 0.184 RESID 107 (L): CB 42.169 42.169 41.429 0.740 RESID 107 (L): H 8.481 8.481 8.860 -0.379 RESID 108 (R): N 117.450 117.450 119.757 -2.307 RESID 108 (R): HA 4.139 4.139 3.891 0.248 RESID 108 (R): C 178.343 178.343 178.556 -0.213 RESID 108 (R): CA 59.580 59.580 60.228 -0.648 RESID 108 (R): CB 29.170 29.170 30.231 -1.061 RESID 108 (R): H 8.480 8.480 8.611 -0.131 RESID 109 (Q): N 119.098 119.098 118.792 0.306 RESID 109 (Q): HA 4.075 4.075 4.007 0.068 RESID 109 (Q): CA 59.295 59.295 58.983 0.312 RESID 109 (Q): CB 29.508 29.508 28.451 1.057 RESID 109 (Q): H 7.886 7.886 8.120 -0.234 RESID 110 (K): N 121.110 121.110 120.253 0.857 RESID 110 (K): HA 3.988 3.988 3.881 0.107 RESID 110 (K): C 178.368 178.368 178.876 -0.508 RESID 110 (K): CA 61.550 61.550 58.715 2.835 RESID 110 (K): CB 30.260 30.260 31.901 -1.641 RESID 110 (K): H 8.356 8.356 7.929 0.427 RESID 111 (I): N 116.870 116.870 120.986 -4.116 RESID 111 (I): HA 3.898 3.898 3.706 0.192 RESID 111 (I): C 178.036 178.036 177.879 0.157 RESID 111 (I): CA 65.101 65.101 64.096 1.005 RESID 111 (I): CB 36.915 36.915 37.336 -0.421 RESID 111 (I): H 7.848 7.848 8.193 -0.345 RESID 112 (C): N 123.990 123.990 119.206 4.784 RESID 112 (C): HA 4.081 4.081 4.185 -0.104 RESID 112 (C): C 176.276 176.276 176.834 -0.558 RESID 112 (C): CA 65.400 65.400 64.306 1.094 RESID 112 (C): CB 27.370 27.370 27.070 0.300 RESID 112 (C): H 7.473 7.473 7.628 -0.155 RESID 113 (L): N 120.218 120.218 121.496 -1.278 RESID 113 (L): HA 3.843 3.843 3.771 0.072 RESID 113 (L): C 178.584 178.584 179.141 -0.557 RESID 113 (L): CA 58.520 58.520 58.518 0.002 RESID 113 (L): CB 42.550 42.550 41.652 0.898 RESID 113 (L): H 8.443 8.443 8.391 0.052 RESID 114 (M): N 116.910 116.910 116.318 0.592 RESID 114 (M): HA 3.952 3.952 4.088 -0.136 RESID 114 (M): C 178.724 178.724 178.766 -0.042 RESID 114 (M): CA 60.070 60.070 59.299 0.771 RESID 114 (M): CB 32.910 32.910 32.388 0.522 RESID 114 (M): H 8.840 8.840 8.235 0.605 RESID 115 (T): N 115.670 115.670 116.891 -1.221 RESID 115 (T): HA 4.083 4.083 4.078 0.005 RESID 115 (T): C 177.434 177.434 176.657 0.777 RESID 115 (T): CA 66.740 66.740 67.070 -0.330 RESID 115 (T): CB 68.630 68.630 68.690 -0.060 RESID 115 (T): H 8.095 8.095 8.385 -0.290 RESID 116 (L): N 125.420 125.420 123.658 1.762 RESID 116 (L): HA 3.855 3.855 4.119 -0.264 RESID 116 (L): C 176.903 176.903 178.030 -1.127 RESID 116 (L): CA 58.936 58.936 58.084 0.852 RESID 116 (L): CB 41.676 41.676 41.649 0.027 RESID 116 (L): H 8.164 8.164 7.490 0.674 RESID 117 (I): N 114.740 114.740 119.126 -4.386 RESID 117 (I): HA 3.619 3.619 3.513 0.106 RESID 117 (I): C 177.806 177.806 177.881 -0.075 RESID 117 (I): CA 64.590 64.590 65.982 -1.392 RESID 117 (I): CB 36.360 36.360 37.596 -1.236 RESID 117 (I): H 8.032 8.032 7.709 0.323 RESID 118 (E): N 121.200 121.200 120.957 0.243 RESID 118 (E): HA 4.200 4.200 4.211 -0.011 RESID 118 (E): C 178.314 178.314 179.169 -0.855 RESID 118 (E): CA 59.980 59.980 59.779 0.201 RESID 118 (E): CB 29.380 29.380 29.746 -0.366 RESID 118 (E): H 8.176 8.176 8.658 -0.482 RESID 119 (T): N 114.460 114.460 117.164 -2.704 RESID 119 (T): HA 3.917 3.917 3.999 -0.082 RESID 119 (T): C 175.551 175.551 176.991 -1.440 RESID 119 (T): CA 67.470 67.470 67.007 0.463 RESID 119 (T): CB 69.110 69.110 68.478 0.632 RESID 119 (T): H 8.008 8.008 8.034 -0.026 RESID 120 (V): N 118.050 118.050 121.629 -3.579 RESID 120 (V): HA 3.620 3.620 3.608 0.012 RESID 120 (V): C 178.213 178.213 178.034 0.179 RESID 120 (V): CA 66.020 66.020 66.554 -0.534 RESID 120 (V): CB 31.830 31.830 31.599 0.230 RESID 120 (V): H 7.800 7.800 8.425 -0.625 RESID 121 (F): N 118.360 118.360 121.585 -3.225 RESID 121 (F): HA 4.220 4.220 4.150 0.070 RESID 121 (F): C 178.739 178.739 177.805 0.934 RESID 121 (F): CA 61.540 61.540 61.296 0.244 RESID 121 (F): CB 40.130 40.130 38.917 1.213 RESID 121 (F): H 8.370 8.370 8.478 -0.108 RESID 122 (V): N 118.710 118.710 120.426 -1.716 RESID 122 (V): HA 3.625 3.625 3.486 0.139 RESID 122 (V): C 178.247 178.247 177.192 1.055 RESID 122 (V): CA 65.850 65.850 65.501 0.349 RESID 122 (V): CB 31.881 31.881 31.895 -0.014 RESID 122 (V): H 8.959 8.959 8.490 0.469 RESID 123 (K): N 115.960 115.960 116.529 -0.569 RESID 123 (K): HA 4.316 4.316 4.325 -0.009 RESID 123 (K): C 176.148 176.148 175.584 0.564 RESID 123 (K): CA 56.530 56.530 55.783 0.747 RESID 123 (K): CB 32.030 32.030 32.308 -0.278 RESID 123 (K): H 7.688 7.688 8.066 -0.378 RESID 124 (N): N 117.440 117.440 117.169 0.271 RESID 124 (N): HA 4.344 4.344 4.322 0.022 RESID 124 (N): C 174.205 174.205 175.044 -0.839 RESID 124 (N): CA 53.920 53.920 53.803 0.117 RESID 124 (N): CB 37.070 37.070 37.417 -0.347 RESID 124 (N): H 7.560 7.560 7.485 0.075 RESID 125 (I): N 116.780 116.780 117.490 -0.710 RESID 125 (I): HA 4.110 4.110 3.939 0.171 RESID 125 (I): C 175.909 175.909 175.553 0.356 RESID 125 (I): CA 61.570 61.570 61.805 -0.235 RESID 125 (I): CB 39.970 39.970 38.032 1.938 RESID 125 (I): H 7.658 7.658 7.871 -0.213 RESID 126 (R): N 122.400 122.400 121.256 1.144 RESID 126 (R): HA 4.631 4.631 4.617 0.014 RESID 126 (R): C 175.296 175.296 175.728 -0.432 RESID 126 (R): CA 55.210 55.210 55.495 -0.285 RESID 126 (R): CB 31.217 31.217 32.089 -0.872 RESID 126 (R): H 8.658 8.658 8.502 0.156 RESID 127 (M): N 119.870 119.870 119.557 0.313 RESID 127 (M): HA 5.412 5.412 5.214 0.198 RESID 127 (M): C 174.169 174.169 173.897 0.272 RESID 127 (M): CA 55.130 55.130 54.626 0.504 RESID 127 (M): CB 35.300 35.300 35.854 -0.554 RESID 127 (M): H 7.487 7.487 7.693 -0.206 RESID 128 (L): N 124.940 124.940 123.960 0.980 RESID 128 (L): HA 4.890 4.890 4.949 -0.059 RESID 128 (L): C 174.857 174.857 174.748 0.109 RESID 128 (L): CA 54.170 54.170 53.888 0.282 RESID 128 (L): CB 46.090 46.090 47.159 -1.069 RESID 128 (L): H 8.961 8.961 8.640 0.321 RESID 129 (S): N 119.080 119.080 115.383 3.697 RESID 129 (S): HA 5.503 5.503 5.047 0.456 RESID 129 (S): C 176.225 176.225 176.020 0.205 RESID 129 (S): CA 56.630 56.630 57.090 -0.460 RESID 129 (S): CB 66.030 66.030 64.923 1.107 RESID 129 (S): H 9.512 9.512 8.281 1.231 RESID 130 (F): N 120.530 120.530 122.302 -1.772 RESID 130 (F): HA 4.440 4.440 4.138 0.302 RESID 130 (F): C 179.046 179.046 177.811 1.235 RESID 130 (F): CA 58.730 58.730 59.685 -0.955 RESID 130 (F): CB 36.520 36.520 37.834 -1.314 RESID 130 (F): H 8.712 8.712 9.143 -0.431 RESID 131 (E): N 121.180 121.180 120.100 1.080 RESID 131 (E): HA 4.025 4.025 3.812 0.213 RESID 131 (E): C 178.039 178.039 178.016 0.023 RESID 131 (E): CA 59.870 59.870 60.077 -0.207 RESID 131 (E): CB 29.470 29.470 29.372 0.098 RESID 131 (E): H 8.961 8.961 8.601 0.360 RESID 132 (D): N 120.930 120.930 119.612 1.318 RESID 132 (D): HA 4.397 4.397 4.449 -0.052 RESID 132 (D): C 180.369 180.369 178.714 1.655 RESID 132 (D): CA 57.690 57.690 57.165 0.525 RESID 132 (D): CB 40.740 40.740 40.932 -0.192 RESID 132 (D): H 8.369 8.369 7.749 0.620 RESID 133 (I): N 120.360 120.360 120.163 0.197 RESID 133 (I): HA 3.509 3.509 3.618 -0.109 RESID 133 (I): C 178.895 178.895 178.093 0.802 RESID 133 (I): CA 66.280 66.280 65.166 1.113 RESID 133 (I): CB 37.530 37.530 37.827 -0.297 RESID 133 (I): H 8.062 8.062 8.257 -0.195 RESID 134 (S): N 120.050 120.050 116.852 3.198 RESID 134 (S): HA 4.074 4.074 4.212 -0.138 RESID 134 (S): C 176.934 176.934 176.145 0.789 RESID 134 (S): CA 61.240 61.240 61.534 -0.294 RESID 134 (S): CB 63.400 63.400 62.876 0.524 RESID 134 (S): H 8.823 8.823 8.360 0.463 RESID 135 (K): N 119.060 119.060 120.949 -1.889 RESID 135 (K): HA 3.930 3.930 3.962 -0.032 RESID 135 (K): C 178.986 178.986 178.725 0.261 RESID 135 (K): CA 59.270 59.270 58.997 0.273 RESID 135 (K): CB 32.470 32.470 32.373 0.097 RESID 135 (K): H 8.258 8.258 7.650 0.608 RESID 136 (A): N 118.350 118.350 119.854 -1.504 RESID 136 (A): HA 4.202 4.202 4.124 0.078 RESID 136 (A): C 178.653 178.653 177.924 0.729 RESID 136 (A): CA 54.480 54.480 54.125 0.355 RESID 136 (A): CB 18.841 18.841 19.139 -0.298 RESID 136 (A): H 7.538 7.538 8.021 -0.483 RESID 137 (T): N 101.770 101.770 106.866 -5.096 RESID 137 (T): HA 4.274 4.274 4.283 -0.009 RESID 137 (T): C 172.932 172.932 174.740 -1.808 RESID 137 (T): CA 61.990 61.990 61.356 0.634 RESID 137 (T): CB 71.200 71.200 71.118 0.081 RESID 137 (T): H 7.777 7.777 7.589 0.188 RESID 138 (H): N 113.660 113.660 118.882 -5.222 RESID 138 (H): HA 3.959 3.959 4.183 -0.224 RESID 138 (H): C 173.700 173.700 173.990 -0.290 RESID 138 (H): CA 56.330 56.330 57.777 -1.447 RESID 138 (H): CB 25.410 25.410 28.355 -2.945 RESID 138 (H): H 7.567 7.567 8.115 -0.548 RESID 139 (L): N 120.070 120.070 120.605 -0.535 RESID 139 (L): HA 4.843 4.843 4.782 0.061 RESID 139 (L): C 174.376 174.376 175.489 -1.113 RESID 139 (L): CA 51.870 51.870 52.028 -0.158 RESID 139 (L): CB 44.750 44.750 42.660 2.090 RESID 139 (L): H 7.513 7.513 7.440 0.073 RESID 140 (P): HA 4.391 4.391 4.555 -0.164 RESID 140 (P): C 177.985 177.985 178.277 -0.292 RESID 140 (P): CA 62.390 62.390 62.404 -0.014 RESID 140 (P): CB 32.070 32.070 32.431 -0.361 RESID 141 (K): N 123.930 123.930 121.416 2.514 RESID 141 (K): HA 3.819 3.819 3.772 0.047 RESID 141 (K): C 178.083 178.083 178.027 0.056 RESID 141 (K): CA 60.830 60.830 60.428 0.402 RESID 141 (K): CB 31.890 31.890 32.053 -0.163 RESID 141 (K): H 8.950 8.950 8.623 0.327 RESID 142 (D): N 114.510 114.510 115.038 -0.528 RESID 142 (D): HA 4.495 4.495 4.416 0.079 RESID 142 (D): C 176.656 176.656 177.036 -0.380 RESID 142 (D): CA 55.590 55.590 56.238 -0.648 RESID 142 (D): CB 39.740 39.740 40.808 -1.068 RESID 142 (D): H 8.491 8.491 8.518 -0.027 RESID 143 (N): N 116.400 116.400 114.604 1.796 RESID 143 (N): HA 5.066 5.066 4.815 0.251 RESID 143 (N): C 175.954 175.954 176.389 -0.435 RESID 143 (N): CA 53.220 53.220 52.787 0.433 RESID 143 (N): CB 40.950 40.950 40.360 0.590 RESID 143 (N): H 8.191 8.191 7.834 0.357 RESID 144 (V): N 120.490 120.490 121.379 -0.889 RESID 144 (V): HA 3.323 3.323 3.427 -0.104 RESID 144 (V): C 176.423 176.423 176.673 -0.250 RESID 144 (V): CA 66.990 66.990 66.938 0.052 RESID 144 (V): CB 31.440 31.440 31.208 0.232 RESID 144 (V): H 7.472 7.472 7.953 -0.481 RESID 145 (E): N 122.340 122.340 118.267 4.073 RESID 145 (E): HA 3.261 3.261 3.508 -0.247 RESID 145 (E): C 177.853 177.853 178.314 -0.461 RESID 145 (E): CA 60.830 60.830 59.386 1.444 RESID 145 (E): CB 28.810 28.810 28.601 0.209 RESID 145 (E): H 9.141 9.141 7.711 1.430 RESID 146 (H): N 116.970 116.970 119.008 -2.038 RESID 146 (H): HA 4.174 4.174 4.423 -0.249 RESID 146 (H): C 177.947 177.947 177.779 0.168 RESID 146 (H): CA 59.540 59.540 57.526 2.014 RESID 146 (H): CB 30.450 30.450 29.511 0.939 RESID 146 (H): H 8.162 8.162 7.103 1.059 RESID 147 (L): N 120.670 120.670 121.132 -0.462 RESID 147 (L): HA 3.960 3.960 4.147 -0.187 RESID 147 (L): C 178.427 178.427 178.763 -0.336 RESID 147 (L): CA 58.270 58.270 58.100 0.170 RESID 147 (L): CB 41.736 41.736 41.511 0.225 RESID 147 (L): H 7.336 7.336 7.724 -0.388 RESID 148 (V): N 118.060 118.060 116.514 1.546 RESID 148 (V): HA 3.223 3.223 3.754 -0.531 RESID 148 (V): C 177.801 177.801 178.105 -0.304 RESID 148 (V): CA 66.961 66.961 65.550 1.411 RESID 148 (V): CB 31.010 31.010 30.694 0.316 RESID 148 (V): H 8.172 8.172 7.881 0.291 RESID 149 (M): N 117.770 117.770 120.410 -2.640 RESID 149 (M): HA 4.123 4.123 4.036 0.087 RESID 149 (M): C 179.823 179.823 178.702 1.121 RESID 149 (M): CA 58.630 58.630 59.631 -1.001 RESID 149 (M): CB 31.496 31.496 32.015 -0.519 RESID 149 (M): H 8.585 8.585 8.600 -0.015 RESID 150 (R): N 121.900 121.900 119.392 2.508 RESID 150 (R): HA 4.094 4.094 4.012 0.082 RESID 150 (R): C 177.928 177.928 178.285 -0.357 RESID 150 (R): CA 58.150 58.150 59.297 -1.147 RESID 150 (R): CB 28.750 28.750 29.707 -0.957 RESID 150 (R): H 8.160 8.160 8.390 -0.230 RESID 151 (A): N 121.710 121.710 122.339 -0.629 RESID 151 (A): HA 3.798 3.798 4.060 -0.262 RESID 151 (A): C 179.518 179.518 179.911 -0.393 RESID 151 (A): CA 55.740 55.740 55.094 0.646 RESID 151 (A): CB 17.890 17.890 18.053 -0.163 RESID 151 (A): H 8.165 8.165 7.617 0.548 RESID 152 (I): N 118.590 118.590 118.221 0.369 RESID 152 (I): HA 4.382 4.382 3.727 0.655 RESID 152 (I): C 181.439 181.439 179.202 2.237 RESID 152 (I): CA 64.560 64.560 64.743 -0.183 RESID 152 (I): CB 38.700 38.700 37.877 0.823 RESID 152 (I): H 8.331 8.331 8.299 0.032 RESID 153 (S): N 120.250 120.250 116.311 3.939 RESID 153 (S): HA 4.279 4.279 4.219 0.060 RESID 153 (S): C 176.745 176.745 176.233 0.512 RESID 153 (S): CA 62.040 62.040 61.571 0.469 RESID 153 (S): CB 62.930 62.930 63.106 -0.176 RESID 153 (S): H 8.756 8.756 8.243 0.513 RESID 154 (L): N 119.480 119.480 118.474 1.006 RESID 154 (L): HA 4.345 4.345 4.179 0.166 RESID 154 (L): C 177.351 177.351 177.508 -0.157 RESID 154 (L): CA 55.455 55.455 55.592 -0.137 RESID 154 (L): CB 44.000 44.000 41.944 2.056 RESID 154 (L): H 8.129 8.129 7.967 0.162 RESID 155 (G): N 106.990 106.990 106.211 0.779 RESID 155 (G): C 174.867 174.867 175.355 -0.488 RESID 155 (G): CA 45.800 45.800 46.016 -0.216 RESID 155 (G): H 8.023 8.023 7.647 0.376 RESID 156 (L): N 116.510 116.510 117.193 -0.683 RESID 156 (L): HA 4.260 4.260 4.301 -0.041 RESID 156 (L): C 175.387 175.387 176.208 -0.821 RESID 156 (L): CA 55.930 55.930 55.372 0.558 RESID 156 (L): CB 43.220 43.220 42.074 1.146 RESID 156 (L): H 8.101 8.101 7.437 0.664 RESID 157 (L): N 112.790 112.790 110.540 2.250 RESID 157 (L): HA 5.000 5.000 4.907 0.093 RESID 157 (L): C 175.382 175.382 175.203 0.179 RESID 157 (L): CA 53.640 53.640 53.502 0.139 RESID 157 (L): CB 46.560 46.560 45.681 0.879 RESID 157 (L): H 7.194 7.194 7.299 -0.105 RESID 158 (K): N 121.010 121.010 120.664 0.346 RESID 158 (K): HA 4.795 4.795 4.788 0.007 RESID 158 (K): C 175.461 175.461 175.544 -0.083 RESID 158 (K): CA 56.060 56.060 54.911 1.149 RESID 158 (K): CB 36.190 36.190 33.359 2.831 RESID 158 (K): H 9.056 9.056 8.765 0.291 RESID 159 (G): N 109.800 109.800 110.789 -0.989 RESID 159 (G): C 170.992 170.992 172.896 -1.904 RESID 159 (G): CA 46.140 46.140 45.534 0.606 RESID 159 (G): H 8.287 8.287 8.039 0.248 RESID 160 (S): N 112.940 112.940 114.325 -1.385 RESID 160 (S): HA 4.780 4.780 4.794 -0.014 RESID 160 (S): C 172.525 172.525 173.144 -0.619 RESID 160 (S): CA 56.840 56.840 57.282 -0.442 RESID 160 (S): CB 65.660 65.660 66.027 -0.367 RESID 160 (S): H 8.847 8.847 8.913 -0.066 RESID 161 (I): N 123.020 123.020 122.334 0.686 RESID 161 (I): HA 4.406 4.406 4.278 0.128 RESID 161 (I): C 174.457 174.457 175.741 -1.284 RESID 161 (I): CA 61.419 61.419 60.006 1.413 RESID 161 (I): CB 40.228 40.228 37.932 2.296 RESID 161 (I): H 8.867 8.867 8.620 0.247 RESID 162 (D): N 128.130 128.130 129.757 -1.627 RESID 162 (D): HA 4.916 4.916 4.840 0.076 RESID 162 (D): C 176.575 176.575 176.662 -0.087 RESID 162 (D): CA 51.740 51.740 51.825 -0.085 RESID 162 (D): CB 41.140 41.140 40.190 0.950 RESID 162 (D): H 8.955 8.955 8.683 0.272 RESID 163 (Q): N 123.480 123.480 121.931 1.549 RESID 163 (Q): HA 3.853 3.853 4.075 -0.222 RESID 163 (Q): C 177.627 177.627 177.777 -0.150 RESID 163 (Q): CA 59.210 59.210 59.023 0.187 RESID 163 (Q): CB 28.920 28.920 28.695 0.225 RESID 163 (Q): H 8.982 8.982 7.949 1.033 RESID 164 (V): N 119.220 119.220 114.336 4.884 RESID 164 (V): HA 3.683 3.683 3.844 -0.161 RESID 164 (V): C 177.519 177.519 176.854 0.665 RESID 164 (V): CA 65.770 65.770 64.710 1.059 RESID 164 (V): CB 31.930 31.930 31.256 0.674 RESID 164 (V): H 7.974 7.974 8.253 -0.279 RESID 165 (N): N 114.430 114.430 117.900 -3.470 RESID 165 (N): HA 4.601 4.601 4.741 -0.140 RESID 165 (N): C 172.795 172.795 174.234 -1.439 RESID 165 (N): CA 52.900 52.900 53.109 -0.209 RESID 165 (N): CB 38.830 38.830 39.269 -0.439 RESID 165 (N): H 7.502 7.502 7.799 -0.297 RESID 166 (E): N 116.970 116.970 114.526 2.444 RESID 166 (E): HA 2.014 2.014 2.547 -0.533 RESID 166 (E): C 174.562 174.562 173.382 1.180 RESID 166 (E): CA 56.228 56.228 56.723 -0.495 RESID 166 (E): CB 26.816 26.816 27.000 -0.184 RESID 166 (E): H 7.268 7.268 7.660 -0.392 RESID 167 (L): N 117.360 117.360 116.175 1.185 RESID 167 (L): HA 4.998 4.998 5.092 -0.094 RESID 167 (L): C 175.659 175.659 175.324 0.335 RESID 167 (L): CA 53.670 53.670 53.144 0.526 RESID 167 (L): CB 47.310 47.310 46.883 0.427 RESID 167 (L): H 7.699 7.699 7.370 0.329 RESID 168 (V): N 125.350 125.350 118.831 6.519 RESID 168 (V): HA 4.839 4.839 4.718 0.121 RESID 168 (V): C 174.792 174.792 174.817 -0.025 RESID 168 (V): CA 61.130 61.130 61.565 -0.435 RESID 168 (V): CB 34.349 34.349 36.051 -1.702 RESID 168 (V): H 9.445 9.445 8.942 0.503 RESID 169 (T): N 123.020 123.020 122.724 0.296 RESID 169 (T): HA 4.869 4.869 5.090 -0.221 RESID 169 (T): C 173.876 173.876 173.525 0.351 RESID 169 (T): CA 61.580 61.580 61.690 -0.110 RESID 169 (T): CB 69.750 69.750 70.171 -0.422 RESID 169 (T): H 8.824 8.824 8.999 -0.175 RESID 170 (I): N 126.700 126.700 127.133 -0.433 RESID 170 (I): HA 4.542 4.542 4.376 0.166 RESID 170 (I): C 175.672 175.672 175.388 0.284 RESID 170 (I): CA 60.330 60.330 60.352 -0.022 RESID 170 (I): CB 39.610 39.610 39.934 -0.324 RESID 170 (I): H 8.911 8.911 8.635 0.276 RESID 171 (S): N 122.780 122.780 119.212 3.568 RESID 171 (S): HA 4.670 4.670 4.708 -0.038 RESID 171 (S): C 174.700 174.700 173.421 1.279 RESID 171 (S): CA 58.280 58.280 59.001 -0.721 RESID 171 (S): CB 64.560 64.560 65.653 -1.094 RESID 171 (S): H 9.242 9.242 9.099 0.143 RESID 172 (W): N 123.970 123.970 120.360 3.610 RESID 172 (W): HA 4.635 4.635 4.844 -0.209 RESID 172 (W): C 172.618 172.618 173.443 -0.825 RESID 172 (W): CA 58.910 58.910 57.924 0.986 RESID 172 (W): CB 31.650 31.650 32.444 -0.794 RESID 172 (W): H 7.929 7.929 7.770 0.159 RESID 173 (V): N 123.660 123.660 123.069 0.591 RESID 173 (V): HA 4.130 4.130 4.049 0.081 RESID 173 (V): C 170.746 170.746 172.778 -2.032 RESID 173 (V): CA 59.100 59.100 59.755 -0.655 RESID 173 (V): CB 35.220 35.220 35.348 -0.128 RESID 173 (V): H 6.764 6.764 7.241 -0.477 RESID 174 (Q): N 126.430 126.430 126.368 0.062 RESID 174 (Q): HA 3.606 3.606 3.909 -0.303 RESID 174 (Q): C 172.955 172.955 173.949 -0.994 RESID 174 (Q): CA 54.050 54.050 54.398 -0.348 RESID 174 (Q): CB 29.760 29.760 29.079 0.681 RESID 174 (Q): H 7.071 7.071 8.094 -1.023 RESID 175 (P): HA 3.861 3.861 2.704 1.157 RESID 175 (P): C 175.955 175.955 176.084 -0.129 RESID 175 (P): CA 62.750 62.750 62.374 0.376 RESID 175 (P): CB 32.400 32.400 31.726 0.674 N HA C CA CB H RESID 4 (D): ----- ----- 0.830 1.988 -1.182 ----- RESID 5 (F): -1.875 -0.222 0.911 0.457 -0.189 -1.162 RESID 6 (N): -3.100 -0.130 -0.559 -0.085 0.767 -1.070 RESID 7 (S): -4.362 0.130 1.049 -0.834 -0.397 -0.651 RESID 8 (F): -0.199 -0.132 0.623 0.259 -0.332 -0.217 RESID 9 (Y): 1.072 -0.032 -0.429 -0.338 -0.298 -0.848 RESID 10 (Y): -3.749 0.038 2.850 0.675 -0.667 -0.433 RESID 11 (T): -1.626 0.244 ----- -0.591 0.819 0.218 RESID 12 (S): 2.280 -0.795 -0.527 0.484 -0.341 0.086 RESID 13 (L): 0.100 -0.071 2.077 0.880 -0.054 -0.055 RESID 14 (L): 0.206 0.406 1.815 0.066 0.551 -0.705 RESID 15 (Y): 5.059 0.060 0.341 0.645 -0.057 0.072 RESID 16 (L): 0.554 0.065 0.243 0.092 0.086 0.967 RESID 17 (S): 0.394 0.232 -0.706 0.317 0.062 -0.454 RESID 18 (T): -1.449 0.209 0.045 -2.208 0.695 -0.227 RESID 19 (L): 1.954 -0.482 2.385 2.239 -3.260 -0.496 RESID 20 (E): 3.071 0.209 -0.110 -0.637 0.248 -0.178 RESID 21 (P): ----- 0.161 -1.292 -0.888 0.031 ----- RESID 22 (S): -0.030 0.160 -0.443 -2.073 0.281 -0.351 RESID 23 (T): 9.795 -0.222 0.431 1.623 -1.819 0.155 RESID 24 (S): 0.484 0.190 0.106 -0.614 1.301 0.520 RESID 25 (I): 2.126 0.759 1.271 -1.045 1.799 -0.168 RESID 26 (T): 5.858 -0.142 -0.097 1.704 1.448 0.627 RESID 27 (L): 0.763 0.110 0.424 0.493 -0.314 0.186 RESID 28 (A): -0.160 0.197 -1.436 0.357 -0.039 0.287 RESID 29 (E): 0.340 -0.048 0.570 0.601 0.609 0.019 RESID 30 (R): 1.080 -0.023 -1.324 0.991 1.032 -0.190 RESID 31 (Q): -1.183 -0.100 -0.753 -0.449 0.031 0.833 RESID 32 (Q): -0.790 -0.272 -1.078 -0.340 -0.163 -0.099 RESID 33 (L): -1.935 0.309 1.002 0.580 0.307 -0.663 RESID 34 (A): -0.604 -0.199 0.894 0.325 0.934 -0.337 RESID 35 (Y): 1.343 0.019 -1.143 0.503 0.561 0.491 RESID 36 (D): 1.231 0.158 1.883 0.612 -0.375 0.637 RESID 37 (L): 1.823 0.004 0.434 0.169 0.856 0.770 RESID 38 (S): 0.909 -0.476 -2.615 -2.975 0.821 -0.143 RESID 39 (I): -0.974 -0.055 -1.537 -0.901 -1.126 0.185 RESID 40 (S): -0.412 0.422 -1.702 0.410 -0.210 -0.376 RESID 41 (A): -1.086 -0.211 -1.029 -0.719 -0.067 -0.145 RESID 42 (L): -2.285 -0.378 1.712 1.252 0.031 -0.302 RESID 43 (L): 1.465 -0.387 0.191 1.476 -0.939 0.232 RESID 44 (G): 0.320 ----- 1.894 2.266 ----- 0.641 RESID 45 (D): 4.533 0.085 0.446 -1.299 -1.569 0.592 RESID 46 (K): 4.254 0.469 1.101 0.372 1.763 0.952 RESID 47 (I): -2.616 0.184 -1.748 0.290 1.997 -0.846 RESID 48 (Y): -6.356 0.278 -0.650 -3.056 -0.099 0.569 RESID 49 (N): 2.707 0.570 1.888 1.530 -0.568 -0.770 RESID 50 (F): 6.188 0.381 -0.273 -0.723 -1.139 0.832 RESID 51 (G): 0.002 ----- 0.646 0.933 ----- 0.688 RESID 52 (E): 0.004 0.045 -0.923 -0.150 0.889 0.060 RESID 53 (L): -2.725 -0.013 -0.426 -0.113 0.803 -0.384 RESID 54 (L): -2.933 -0.289 0.950 1.083 0.270 -0.160 RESID 55 (H): -0.439 -0.109 -0.506 0.298 -1.262 0.053 RESID 56 (H): 3.103 -0.251 1.981 2.655 0.087 0.007 RESID 57 (P): ----- 0.098 1.249 0.759 0.596 ----- RESID 58 (I): 3.740 0.572 1.063 -1.223 0.810 4.461 RESID 59 (M): 3.736 0.240 0.336 -0.542 0.217 0.083 RESID 60 (E): -0.187 0.048 -0.406 -0.509 0.283 0.037 RESID 61 (T): -2.143 -0.038 -0.049 0.058 0.153 -0.095 RESID 62 (I): -0.646 -0.016 -0.573 0.103 -0.291 -0.479 RESID 63 (V): 3.511 -0.064 -1.210 -0.726 0.045 -0.605 RESID 64 (N): 1.661 0.202 -0.813 -0.381 0.038 0.602 RESID 65 (D): 1.335 -0.005 0.979 0.589 0.345 -0.329 RESID 66 (S): ----- 0.275 0.742 0.444 -0.112 -1.893 RESID 67 (N): 1.258 0.183 0.101 -0.064 -0.111 0.563 RESID 68 (Y): 0.845 0.202 -0.383 1.180 0.666 0.153 RESID 69 (D): -0.145 0.044 0.641 0.187 -0.254 -0.165 RESID 70 (W): -1.743 -0.295 -1.559 -1.142 -0.805 0.236 RESID 71 (L): 2.799 -0.423 -0.027 0.202 1.069 -0.010 RESID 72 (F): -2.251 -0.163 1.579 0.894 -0.029 -1.500 RESID 73 (Q): -0.055 0.309 1.090 -0.003 -0.490 -0.037 RESID 74 (L): -0.217 0.107 -0.292 0.752 0.491 0.201 RESID 75 (L): -1.047 0.317 1.325 0.076 1.421 -0.214 RESID 76 (N): 0.346 0.221 -0.510 0.767 1.071 0.249 RESID 77 (A): -0.439 0.116 -0.017 0.645 -0.975 0.136 RESID 78 (L): -1.667 -0.118 -1.617 1.141 -0.062 -0.230 RESID 79 (T): -0.135 -0.286 0.185 0.699 -0.187 -0.158 RESID 80 (V): -2.553 0.042 0.124 -1.222 -0.337 0.045 RESID 81 (G): 3.213 ----- -0.408 1.556 ----- -0.030 RESID 82 (D): -1.063 0.007 0.048 -0.171 0.329 0.236 RESID 83 (F): -1.302 -0.290 0.930 0.156 -0.394 0.023 RESID 84 (D): -0.185 0.034 0.272 -0.157 -0.338 0.174 RESID 85 (K): 2.139 0.014 -0.367 -0.763 0.049 -0.441 RESID 86 (F): -2.259 -0.192 -1.018 0.868 1.380 -0.447 RESID 87 (D): -1.321 0.184 0.038 0.208 1.277 -0.105 RESID 88 (S): -2.830 -0.063 0.785 -0.348 -0.243 -0.163 RESID 89 (L): 1.779 0.069 1.749 0.313 1.236 0.753 RESID 90 (I): -0.751 0.095 -1.407 -1.503 -0.327 -0.001 RESID 91 (K): 0.187 -0.077 0.722 0.408 0.488 -0.576 RESID 92 (V): -2.802 0.000 0.264 -0.147 0.021 -0.233 RESID 93 (Q): -1.863 0.010 -0.086 -0.304 0.195 -0.448 RESID 94 (I): -2.051 -0.142 -2.511 1.559 0.287 0.704 RESID 95 (S): -4.035 0.007 -0.953 -1.182 0.224 -0.999 RESID 96 (K): 0.499 0.136 -0.180 -0.446 0.781 -0.292 RESID 97 (I): -0.348 0.030 -0.373 -0.487 -2.514 0.253 RESID 98 (P): ----- -0.003 0.602 0.432 0.225 ----- RESID 99 (I): -3.762 0.363 -0.695 0.038 0.356 0.601 RESID 100 (L): -1.390 0.101 -1.154 -0.940 0.885 -0.257 RESID 101 (A): 0.022 -0.067 1.699 0.493 -0.226 -0.453 RESID 102 (Q): -1.351 0.038 -0.294 -0.322 -0.422 0.385 RESID 103 (H): 0.532 0.204 0.657 1.607 1.328 -0.314 RESID 104 (E): 0.764 -0.187 0.005 0.657 -0.036 -0.320 RESID 105 (S): -1.491 0.005 1.097 0.737 -0.744 0.084 RESID 106 (F): -0.253 0.042 1.045 0.043 -0.217 0.511 RESID 107 (L): 0.672 0.136 -0.865 0.184 0.740 -0.379 RESID 108 (R): -2.307 0.248 -0.213 -0.648 -1.061 -0.131 RESID 109 (Q): 0.306 0.068 ----- 0.312 1.057 -0.234 RESID 110 (K): 0.857 0.107 -0.508 2.835 -1.641 0.427 RESID 111 (I): -4.116 0.192 0.157 1.005 -0.421 -0.345 RESID 112 (C): 4.784 -0.104 -0.558 1.094 0.300 -0.155 RESID 113 (L): -1.278 0.072 -0.557 0.002 0.898 0.052 RESID 114 (M): 0.592 -0.136 -0.042 0.771 0.522 0.605 RESID 115 (T): -1.221 0.005 0.777 -0.330 -0.060 -0.290 RESID 116 (L): 1.762 -0.264 -1.127 0.852 0.027 0.674 RESID 117 (I): -4.386 0.106 -0.075 -1.392 -1.236 0.323 RESID 118 (E): 0.243 -0.011 -0.855 0.201 -0.366 -0.482 RESID 119 (T): -2.704 -0.082 -1.440 0.463 0.632 -0.026 RESID 120 (V): -3.579 0.012 0.179 -0.534 0.230 -0.625 RESID 121 (F): -3.225 0.070 0.934 0.244 1.213 -0.108 RESID 122 (V): -1.716 0.139 1.055 0.349 -0.014 0.469 RESID 123 (K): -0.569 -0.009 0.564 0.747 -0.278 -0.378 RESID 124 (N): 0.271 0.022 -0.839 0.117 -0.347 0.075 RESID 125 (I): -0.710 0.171 0.356 -0.235 1.938 -0.213 RESID 126 (R): 1.144 0.014 -0.432 -0.285 -0.872 0.156 RESID 127 (M): 0.313 0.198 0.272 0.504 -0.554 -0.206 RESID 128 (L): 0.980 -0.059 0.109 0.282 -1.069 0.321 RESID 129 (S): 3.697 0.456 0.205 -0.460 1.107 1.231 RESID 130 (F): -1.772 0.302 1.235 -0.955 -1.314 -0.431 RESID 131 (E): 1.080 0.213 0.023 -0.207 0.098 0.360 RESID 132 (D): 1.318 -0.052 1.655 0.525 -0.192 0.620 RESID 133 (I): 0.197 -0.109 0.802 1.113 -0.297 -0.195 RESID 134 (S): 3.198 -0.138 0.789 -0.294 0.524 0.463 RESID 135 (K): -1.889 -0.032 0.261 0.273 0.097 0.608 RESID 136 (A): -1.504 0.078 0.729 0.355 -0.298 -0.483 RESID 137 (T): -5.096 -0.009 -1.808 0.634 0.081 0.188 RESID 138 (H): -5.222 -0.224 -0.290 -1.447 -2.945 -0.548 RESID 139 (L): -0.535 0.061 -1.113 -0.158 2.090 0.073 RESID 140 (P): ----- -0.164 -0.292 -0.014 -0.361 ----- RESID 141 (K): 2.514 0.047 0.056 0.402 -0.163 0.327 RESID 142 (D): -0.528 0.079 -0.380 -0.648 -1.068 -0.027 RESID 143 (N): 1.796 0.251 -0.435 0.433 0.590 0.357 RESID 144 (V): -0.889 -0.104 -0.250 0.052 0.232 -0.481 RESID 145 (E): 4.073 -0.247 -0.461 1.444 0.209 1.430 RESID 146 (H): -2.038 -0.249 0.168 2.014 0.939 1.059 RESID 147 (L): -0.462 -0.187 -0.336 0.170 0.225 -0.388 RESID 148 (V): 1.546 -0.531 -0.304 1.411 0.316 0.291 RESID 149 (M): -2.640 0.087 1.121 -1.001 -0.519 -0.015 RESID 150 (R): 2.508 0.082 -0.357 -1.147 -0.957 -0.230 RESID 151 (A): -0.629 -0.262 -0.393 0.646 -0.163 0.548 RESID 152 (I): 0.369 0.655 2.237 -0.183 0.823 0.032 RESID 153 (S): 3.939 0.060 0.512 0.469 -0.176 0.513 RESID 154 (L): 1.006 0.166 -0.157 -0.137 2.056 0.162 RESID 155 (G): 0.779 ----- -0.488 -0.216 ----- 0.376 RESID 156 (L): -0.683 -0.041 -0.821 0.558 1.146 0.664 RESID 157 (L): 2.250 0.093 0.179 0.139 0.879 -0.105 RESID 158 (K): 0.346 0.007 -0.083 1.149 2.831 0.291 RESID 159 (G): -0.989 ----- -1.904 0.606 ----- 0.248 RESID 160 (S): -1.385 -0.014 -0.619 -0.442 -0.367 -0.066 RESID 161 (I): 0.686 0.128 -1.284 1.413 2.296 0.247 RESID 162 (D): -1.627 0.076 -0.087 -0.085 0.950 0.272 RESID 163 (Q): 1.549 -0.222 -0.150 0.187 0.225 1.033 RESID 164 (V): 4.884 -0.161 0.665 1.059 0.674 -0.279 RESID 165 (N): -3.470 -0.140 -1.439 -0.209 -0.439 -0.297 RESID 166 (E): 2.444 -0.533 1.180 -0.495 -0.184 -0.392 RESID 167 (L): 1.185 -0.094 0.335 0.526 0.427 0.329 RESID 168 (V): 6.519 0.121 -0.025 -0.435 -1.702 0.503 RESID 169 (T): 0.296 -0.221 0.351 -0.110 -0.422 -0.175 RESID 170 (I): -0.433 0.166 0.284 -0.022 -0.324 0.276 RESID 171 (S): 3.568 -0.038 1.279 -0.721 -1.094 0.143 RESID 172 (W): 3.610 -0.209 -0.825 0.986 -0.794 0.159 RESID 173 (V): 0.591 0.081 -2.032 -0.655 -0.128 -0.477 RESID 174 (Q): 0.062 -0.303 -0.994 -0.348 0.681 -1.023 RESID 175 (P): ----- 1.157 -0.129 0.376 0.674 ----- DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 165 Average Difference: -0.112 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 177 Average Difference: -0.027 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 170 Average Difference: -0.033 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 173 Average Difference: -0.145 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 168 Average Difference: -0.094 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 166 Average Difference: -0.034 +/- 0.608 ppm